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_C 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 0.000 174.834 174.700 0.223 0.000 1.109 41 T CA 0.000 62.255 62.100 0.258 0.000 1.349 41 T CB 0.000 68.981 68.868 0.188 0.000 0.612 42 T N 0.951 115.635 114.554 0.217 0.000 2.889 42 T HA 0.724 5.077 4.350 0.005 0.000 0.315 42 T C -1.798 172.991 174.700 0.149 0.000 1.291 42 T CA -0.507 61.694 62.100 0.167 0.000 1.028 42 T CB 2.491 71.426 68.868 0.112 0.000 1.235 42 T HN 0.310 nan 8.240 nan 0.000 0.491 43 V N 2.513 122.485 119.914 0.097 0.000 2.735 43 V HA 0.574 4.697 4.120 0.005 0.000 0.310 43 V C -0.821 175.280 176.094 0.011 0.000 1.061 43 V CA -0.891 61.436 62.300 0.045 0.000 0.913 43 V CB 2.137 34.003 31.823 0.071 0.000 1.005 43 V HN 0.731 nan 8.190 nan 0.000 0.428 44 L N 5.394 126.631 121.223 0.024 0.000 2.295 44 L HA 0.664 5.007 4.340 0.005 0.000 0.285 44 L C -1.021 175.889 176.870 0.068 0.000 1.035 44 L CA -0.364 54.507 54.840 0.053 0.000 0.806 44 L CB 1.801 43.903 42.059 0.071 0.000 1.214 44 L HN 0.436 nan 8.230 nan 0.000 0.426 45 V N 5.464 125.438 119.914 0.099 0.000 2.417 45 V HA 0.442 4.565 4.120 0.005 0.000 0.291 45 V C -0.169 176.051 176.094 0.210 0.000 1.024 45 V CA -0.719 61.649 62.300 0.114 0.000 0.861 45 V CB 1.821 33.678 31.823 0.057 0.000 0.985 45 V HN 0.696 nan 8.190 nan 0.000 0.436 46 K N 3.919 124.401 120.400 0.137 0.000 2.318 46 K HA 0.504 4.827 4.320 0.005 0.000 0.249 46 K C 0.272 176.725 176.600 -0.245 0.000 0.942 46 K CA -0.583 55.731 56.287 0.045 0.000 0.808 46 K CB 1.056 33.659 32.500 0.172 0.000 1.189 46 K HN 0.571 nan 8.250 nan 0.000 0.428 47 N N 1.952 120.301 118.700 -0.584 0.000 2.780 47 N HA -0.163 4.580 4.740 0.005 0.000 0.248 47 N C -1.324 173.994 175.510 -0.320 0.000 1.102 47 N CA 0.541 53.130 53.050 -0.768 0.000 0.697 47 N CB -1.343 36.686 38.487 -0.764 0.000 1.028 47 N HN 0.566 nan 8.380 nan 0.000 0.554 48 L N 0.302 121.430 121.223 -0.157 0.000 2.473 48 L HA 0.342 4.685 4.340 0.005 0.000 0.268 48 L C -1.310 175.493 176.870 -0.111 0.000 1.215 48 L CA -1.321 53.405 54.840 -0.190 0.000 0.823 48 L CB 0.093 42.084 42.059 -0.114 0.000 1.099 48 L HN 0.117 nan 8.230 nan 0.000 0.483 49 P HA 0.026 nan 4.420 nan 0.000 0.269 49 P C -0.357 176.994 177.300 0.084 0.000 1.209 49 P CA -0.331 62.751 63.100 -0.029 0.000 0.776 49 P CB 0.417 32.104 31.700 -0.022 0.000 0.876 50 K N 0.926 121.375 120.400 0.080 0.000 2.152 50 K HA -0.131 4.192 4.320 0.005 0.000 0.206 50 K C 1.688 178.346 176.600 0.095 0.000 1.048 50 K CA 1.970 58.298 56.287 0.068 0.000 0.933 50 K CB -0.990 31.529 32.500 0.031 0.000 0.721 50 K HN 0.457 nan 8.250 nan 0.000 0.447 51 S N 0.153 115.926 115.700 0.123 0.000 2.507 51 S HA -0.121 4.352 4.470 0.005 0.000 0.235 51 S C 0.467 175.154 174.600 0.144 0.000 0.988 51 S CA -0.106 58.162 58.200 0.114 0.000 0.944 51 S CB -0.582 62.681 63.200 0.105 0.000 0.762 51 S HN 0.247 nan 8.310 nan 0.000 0.526 52 Y N 4.220 124.536 120.300 0.026 0.000 2.697 52 Y HA 0.227 4.780 4.550 0.005 0.000 0.349 52 Y C 1.040 176.970 175.900 0.050 0.000 1.120 52 Y CA -1.040 57.084 58.100 0.040 0.000 1.468 52 Y CB -0.377 38.105 38.460 0.036 0.000 1.182 52 Y HN 0.332 nan 8.280 nan 0.000 0.525 53 N N 2.564 121.263 118.700 -0.001 0.000 2.297 53 N HA -0.103 4.640 4.740 0.005 0.000 0.232 53 N C 1.293 176.841 175.510 0.065 0.000 1.311 53 N CA 0.076 53.133 53.050 0.013 0.000 0.897 53 N CB 0.657 39.118 38.487 -0.043 0.000 1.137 53 N HN 0.820 nan 8.380 nan 0.000 0.449 54 Q N 1.117 120.957 119.800 0.065 0.000 2.084 54 Q HA -0.177 4.166 4.340 0.005 0.000 0.202 54 Q C 1.413 177.488 176.000 0.124 0.000 0.978 54 Q CA 1.273 57.131 55.803 0.092 0.000 0.844 54 Q CB -0.084 28.683 28.738 0.049 0.000 0.898 54 Q HN 0.593 nan 8.270 nan 0.000 0.426 55 N N 0.393 119.142 118.700 0.081 0.000 2.043 55 N HA -0.181 4.561 4.740 0.005 0.000 0.193 55 N C 1.726 177.323 175.510 0.145 0.000 1.037 55 N CA 1.507 54.628 53.050 0.119 0.000 0.851 55 N CB -0.038 38.482 38.487 0.055 0.000 1.027 55 N HN 0.250 nan 8.380 nan 0.000 0.422 56 K N 0.612 121.014 120.400 0.003 0.000 2.074 56 K HA -0.110 4.213 4.320 0.005 0.000 0.209 56 K C 2.119 178.798 176.600 0.131 0.000 1.048 56 K CA 0.975 57.183 56.287 -0.132 0.000 0.926 56 K CB -0.206 31.880 32.500 -0.690 0.000 0.713 56 K HN 0.009 nan 8.250 nan 0.000 0.444 57 V N 0.609 120.695 119.914 0.286 0.000 2.295 57 V HA -0.277 3.846 4.120 0.005 0.000 0.246 57 V C 2.070 178.473 176.094 0.515 0.000 1.049 57 V CA 1.825 64.425 62.300 0.500 0.000 1.024 57 V CB -0.557 31.512 31.823 0.411 0.000 0.648 57 V HN 0.298 nan 8.190 nan 0.000 0.447 58 Y N 1.106 121.556 120.300 0.249 0.000 2.207 58 Y HA -0.264 4.289 4.550 0.005 0.000 0.287 58 Y C 2.445 178.479 175.900 0.224 0.000 1.156 58 Y CA 1.956 60.177 58.100 0.201 0.000 1.182 58 Y CB -0.236 38.285 38.460 0.103 0.000 0.979 58 Y HN 0.178 nan 8.280 nan 0.000 0.521 59 K N -1.217 119.270 120.400 0.144 0.000 2.025 59 K HA -0.224 4.099 4.320 0.005 0.000 0.207 59 K C 2.009 178.670 176.600 0.101 0.000 1.049 59 K CA 1.690 58.007 56.287 0.050 0.000 0.933 59 K CB -0.636 31.926 32.500 0.104 0.000 0.714 59 K HN 0.398 nan 8.250 nan 0.000 0.438 60 Y N -0.358 119.994 120.300 0.087 0.000 2.274 60 Y HA -0.195 4.358 4.550 0.005 0.000 0.290 60 Y C 1.241 177.043 175.900 -0.163 0.000 1.145 60 Y CA 1.552 59.634 58.100 -0.031 0.000 1.203 60 Y CB 0.133 38.579 38.460 -0.024 0.000 0.984 60 Y HN -0.025 nan 8.280 nan 0.000 0.533 61 F N -0.115 119.980 119.950 0.242 0.000 2.704 61 F HA 0.133 4.663 4.527 0.005 0.000 0.304 61 F C 1.946 177.806 175.800 0.099 0.000 1.094 61 F CA 0.128 58.260 58.000 0.220 0.000 1.275 61 F CB -0.077 39.127 39.000 0.340 0.000 1.073 61 F HN -0.052 nan 8.300 nan 0.000 0.586 62 K N -0.331 120.085 120.400 0.026 0.000 2.442 62 K HA -0.143 4.180 4.320 0.005 0.000 0.198 62 K C 0.583 177.064 176.600 -0.199 0.000 1.044 62 K CA 1.494 57.648 56.287 -0.221 0.000 0.948 62 K CB -0.543 31.562 32.500 -0.658 0.000 0.762 62 K HN 0.348 nan 8.250 nan 0.000 0.472 63 H N -0.305 118.744 119.070 -0.035 0.000 2.660 63 H HA 0.164 4.723 4.556 0.005 0.000 0.310 63 H C 0.284 175.608 175.328 -0.006 0.000 1.080 63 H CA -0.084 55.942 56.048 -0.037 0.000 1.145 63 H CB 0.214 29.923 29.762 -0.089 0.000 1.432 63 H HN 0.329 nan 8.280 nan 0.000 0.542 64 C N -0.445 118.926 119.300 0.119 0.000 3.364 64 C HA 0.453 4.916 4.460 0.005 0.000 0.340 64 C C 1.466 176.445 174.990 -0.017 0.000 1.336 64 C CA 0.497 59.538 59.018 0.040 0.000 1.778 64 C CB 0.435 28.200 27.740 0.041 0.000 2.398 64 C HN 0.836 nan 8.230 nan 0.000 0.667 65 G N 0.778 109.633 108.800 0.091 0.000 2.359 65 G HA2 0.225 4.188 3.960 0.005 0.000 0.314 65 G HA3 0.225 4.188 3.960 0.005 0.000 0.314 65 G C -3.377 171.652 174.900 0.215 0.000 1.364 65 G CA -0.933 44.232 45.100 0.108 0.000 0.978 65 G HN -0.129 nan 8.290 nan 0.000 0.615 66 P HA 0.465 nan 4.420 nan 0.000 0.268 66 P C -0.228 177.201 177.300 0.214 0.000 1.204 66 P CA -0.025 63.171 63.100 0.161 0.000 0.768 66 P CB 0.546 32.309 31.700 0.105 0.000 0.842 67 I N 3.707 124.373 120.570 0.159 0.000 2.339 67 I HA 0.234 4.407 4.170 0.005 0.000 0.290 67 I C 1.525 177.624 176.117 -0.029 0.000 0.994 67 I CA -0.487 60.826 61.300 0.022 0.000 1.191 67 I CB 1.406 39.440 38.000 0.057 0.000 1.343 67 I HN 0.343 nan 8.210 nan 0.000 0.458 68 I N 4.574 125.062 120.570 -0.137 0.000 2.235 68 I HA -0.069 4.104 4.170 0.005 0.000 0.241 68 I C 0.396 176.281 176.117 -0.387 0.000 1.085 68 I CA 0.900 62.030 61.300 -0.284 0.000 1.378 68 I CB 0.074 37.865 38.000 -0.348 0.000 1.076 68 I HN 0.577 nan 8.210 nan 0.000 0.415 69 H N -1.535 117.485 119.070 -0.084 0.000 2.851 69 H HA 0.575 5.134 4.556 0.005 0.000 0.372 69 H C -1.242 174.025 175.328 -0.102 0.000 1.158 69 H CA -0.868 55.132 56.048 -0.081 0.000 1.159 69 H CB 2.397 32.126 29.762 -0.055 0.000 1.757 69 H HN -0.279 nan 8.280 nan 0.000 0.546 70 V N 2.494 122.452 119.914 0.074 0.000 2.588 70 V HA 0.299 4.422 4.120 0.005 0.000 0.304 70 V C -0.919 175.190 176.094 0.026 0.000 1.042 70 V CA -0.718 61.600 62.300 0.030 0.000 0.877 70 V CB 1.927 33.791 31.823 0.068 0.000 0.996 70 V HN 0.821 nan 8.190 nan 0.000 0.425 71 D N 2.267 122.681 120.400 0.024 0.000 2.738 71 D HA 0.726 5.369 4.640 0.005 0.000 0.237 71 D C -1.084 175.250 176.300 0.056 0.000 1.123 71 D CA -0.250 53.764 54.000 0.023 0.000 0.856 71 D CB 2.587 43.389 40.800 0.004 0.000 1.552 71 D HN 0.342 nan 8.370 nan 0.000 0.480 72 V N 0.793 120.746 119.914 0.065 0.000 2.735 72 V HA 0.950 5.073 4.120 0.005 0.000 0.310 72 V C -0.542 175.609 176.094 0.095 0.000 1.061 72 V CA -0.709 61.651 62.300 0.101 0.000 0.913 72 V CB 1.705 33.591 31.823 0.105 0.000 1.005 72 V HN 0.748 nan 8.190 nan 0.000 0.428 73 A N 2.070 124.974 122.820 0.140 0.000 2.515 73 A HA 0.770 5.093 4.320 0.005 0.000 0.298 73 A C -1.315 176.346 177.584 0.127 0.000 1.059 73 A CA -0.654 51.458 52.037 0.124 0.000 0.698 73 A CB 1.480 20.553 19.000 0.122 0.000 1.289 73 A HN 0.717 nan 8.150 nan 0.000 0.404 74 D N 1.591 122.021 120.400 0.049 0.000 2.372 74 D HA 0.399 5.042 4.640 0.005 0.000 0.243 74 D C 1.058 177.320 176.300 -0.063 0.000 1.121 74 D CA 0.651 54.627 54.000 -0.039 0.000 0.898 74 D CB 1.282 42.052 40.800 -0.050 0.000 1.202 74 D HN 0.626 nan 8.370 nan 0.000 0.428 75 S N 1.716 117.203 115.700 -0.355 0.000 2.584 75 S HA -0.012 4.461 4.470 0.005 0.000 0.270 75 S C 1.406 175.885 174.600 -0.201 0.000 1.346 75 S CA -0.669 57.250 58.200 -0.469 0.000 1.018 75 S CB 0.589 62.919 63.200 -1.449 0.000 0.899 75 S HN 0.307 nan 8.310 nan 0.000 0.542 76 L N 2.036 123.209 121.223 -0.084 0.000 2.034 76 L HA -0.136 4.207 4.340 0.005 0.000 0.217 76 L C 2.111 178.943 176.870 -0.063 0.000 1.077 76 L CA 2.044 56.861 54.840 -0.039 0.000 0.769 76 L CB -1.146 40.913 42.059 0.001 0.000 0.890 76 L HN 0.820 nan 8.230 nan 0.000 0.435 77 K N -1.096 119.248 120.400 -0.094 0.000 2.446 77 K HA 0.114 4.437 4.320 0.005 0.000 0.203 77 K C 0.478 177.019 176.600 -0.098 0.000 1.027 77 K CA -0.160 56.085 56.287 -0.070 0.000 1.166 77 K CB 0.203 32.679 32.500 -0.039 0.000 0.869 77 K HN 0.002 nan 8.250 nan 0.000 0.504 78 K N 0.976 121.284 120.400 -0.153 0.000 3.088 78 K HA -0.201 4.122 4.320 0.005 0.000 0.273 78 K C -0.108 176.413 176.600 -0.131 0.000 1.111 78 K CA 1.037 57.239 56.287 -0.142 0.000 0.803 78 K CB -1.252 31.203 32.500 -0.075 0.000 1.226 78 K HN 0.484 nan 8.250 nan 0.000 0.485 79 N N -0.301 118.299 118.700 -0.168 0.000 2.205 79 N HA 0.173 4.916 4.740 0.005 0.000 0.201 79 N C 0.193 175.726 175.510 0.038 0.000 1.128 79 N CA 0.104 53.125 53.050 -0.049 0.000 0.867 79 N CB 0.184 38.681 38.487 0.018 0.000 0.996 79 N HN 0.313 nan 8.380 nan 0.000 0.503 80 F N -1.702 118.179 119.950 -0.114 0.000 2.950 80 F HA 0.681 5.211 4.527 0.005 0.000 0.327 80 F C -0.898 174.791 175.800 -0.185 0.000 1.197 80 F CA -1.548 56.355 58.000 -0.161 0.000 0.954 80 F CB 1.163 40.026 39.000 -0.228 0.000 1.442 80 F HN -0.360 nan 8.300 nan 0.000 0.509 81 R N 0.159 120.718 120.500 0.099 0.000 2.807 81 R HA 0.620 4.963 4.340 0.005 0.000 0.276 81 R C -1.974 174.341 176.300 0.025 0.000 0.979 81 R CA -0.807 55.287 56.100 -0.010 0.000 0.928 81 R CB 2.267 32.608 30.300 0.069 0.000 1.191 81 R HN 0.530 nan 8.270 nan 0.000 0.471 82 F N 0.641 120.696 119.950 0.176 0.000 2.399 82 F HA 0.662 5.192 4.527 0.005 0.000 0.328 82 F C 0.516 176.372 175.800 0.093 0.000 1.084 82 F CA -0.491 57.601 58.000 0.154 0.000 1.053 82 F CB 1.751 40.824 39.000 0.122 0.000 1.209 82 F HN 0.467 nan 8.300 nan 0.000 0.502 83 A N 2.423 125.407 122.820 0.273 0.000 2.413 83 A HA 0.767 5.090 4.320 0.005 0.000 0.307 83 A C -0.993 176.642 177.584 0.085 0.000 1.087 83 A CA -0.901 51.227 52.037 0.152 0.000 0.750 83 A CB 1.576 20.642 19.000 0.111 0.000 1.296 83 A HN 0.791 nan 8.150 nan 0.000 0.423 84 R N 2.064 122.589 120.500 0.041 0.000 2.288 84 R HA 0.612 4.955 4.340 0.005 0.000 0.326 84 R C -1.720 174.549 176.300 -0.052 0.000 0.959 84 R CA -0.331 55.770 56.100 0.001 0.000 0.834 84 R CB 0.356 30.664 30.300 0.014 0.000 1.157 84 R HN 0.660 nan 8.270 nan 0.000 0.470 85 I N 3.244 123.735 120.570 -0.131 0.000 2.382 85 I HA 0.270 4.442 4.170 0.005 0.000 0.286 85 I C -0.032 175.905 176.117 -0.299 0.000 1.002 85 I CA -0.552 60.574 61.300 -0.289 0.000 1.135 85 I CB 1.852 39.541 38.000 -0.520 0.000 1.288 85 I HN 0.503 nan 8.210 nan 0.000 0.448 86 E N 5.781 125.828 120.200 -0.254 0.000 2.197 86 E HA 0.480 4.833 4.350 0.005 0.000 0.281 86 E C -1.371 175.047 176.600 -0.304 0.000 0.995 86 E CA -0.511 55.805 56.400 -0.140 0.000 0.808 86 E CB 1.136 30.828 29.700 -0.014 0.000 1.093 86 E HN 0.332 nan 8.360 nan 0.000 0.394 87 F N 1.079 121.040 119.950 0.018 0.000 2.509 87 F HA 0.416 4.946 4.527 0.005 0.000 0.334 87 F C 1.149 176.960 175.800 0.019 0.000 1.060 87 F CA -0.410 57.601 58.000 0.018 0.000 0.997 87 F CB 1.342 40.349 39.000 0.013 0.000 1.271 87 F HN 0.633 nan 8.300 nan 0.000 0.488 88 A N 1.086 124.047 122.820 0.236 0.000 1.897 88 A HA 0.118 4.441 4.320 0.005 0.000 0.215 88 A C 0.990 178.660 177.584 0.143 0.000 1.181 88 A CA 1.040 53.158 52.037 0.135 0.000 0.620 88 A CB -0.117 18.944 19.000 0.102 0.000 0.821 88 A HN 0.675 nan 8.150 nan 0.000 0.443 89 R N -3.376 117.222 120.500 0.163 0.000 2.854 89 R HA 0.431 4.774 4.340 0.005 0.000 0.271 89 R C 0.465 176.857 176.300 0.153 0.000 0.996 89 R CA -0.659 55.526 56.100 0.142 0.000 0.961 89 R CB 0.764 31.124 30.300 0.100 0.000 1.182 89 R HN 0.321 nan 8.270 nan 0.000 0.479 90 Y N 2.153 122.482 120.300 0.048 0.000 2.128 90 Y HA -0.296 4.257 4.550 0.005 0.000 0.284 90 Y C 2.011 177.908 175.900 -0.004 0.000 1.154 90 Y CA 2.609 60.736 58.100 0.046 0.000 1.149 90 Y CB 0.015 38.503 38.460 0.046 0.000 0.976 90 Y HN 0.747 nan 8.280 nan 0.000 0.505 91 D N -1.212 119.206 120.400 0.030 0.000 2.218 91 D HA -0.139 4.504 4.640 0.005 0.000 0.204 91 D C 2.300 178.453 176.300 -0.244 0.000 0.976 91 D CA 1.286 55.230 54.000 -0.093 0.000 0.853 91 D CB -1.299 39.506 40.800 0.007 0.000 0.939 91 D HN 0.458 nan 8.370 nan 0.000 0.481 92 G N 0.920 109.552 108.800 -0.279 0.000 2.440 92 G HA2 -0.189 3.774 3.960 0.005 0.000 0.218 92 G HA3 -0.189 3.774 3.960 0.005 0.000 0.218 92 G C 1.835 176.041 174.900 -1.156 0.000 1.154 92 G CA 1.731 46.469 45.100 -0.603 0.000 0.767 92 G HN 0.539 nan 8.290 nan 0.000 0.552 93 A N 0.339 122.679 122.820 -0.800 0.000 1.898 93 A HA 0.196 4.519 4.320 0.005 0.000 0.216 93 A C 2.398 179.698 177.584 -0.473 0.000 1.181 93 A CA 1.029 52.724 52.037 -0.571 0.000 0.620 93 A CB -0.422 18.460 19.000 -0.198 0.000 0.819 93 A HN 0.329 nan 8.150 nan 0.000 0.442 94 L N -0.744 120.191 121.223 -0.481 0.000 2.191 94 L HA -0.207 4.136 4.340 0.005 0.000 0.212 94 L C 3.005 179.740 176.870 -0.225 0.000 1.103 94 L CA 0.970 55.603 54.840 -0.345 0.000 0.769 94 L CB -0.442 41.438 42.059 -0.298 0.000 0.908 94 L HN 0.497 nan 8.230 nan 0.000 0.438 95 A N -0.205 122.465 122.820 -0.250 0.000 1.898 95 A HA -0.141 4.182 4.320 0.005 0.000 0.216 95 A C 2.464 180.001 177.584 -0.078 0.000 1.181 95 A CA 1.525 53.467 52.037 -0.158 0.000 0.620 95 A CB -0.541 18.352 19.000 -0.178 0.000 0.819 95 A HN 0.414 nan 8.150 nan 0.000 0.442 96 A N -0.317 122.437 122.820 -0.110 0.000 2.015 96 A HA 0.006 4.329 4.320 0.005 0.000 0.219 96 A C 2.025 179.704 177.584 0.158 0.000 1.163 96 A CA 1.331 53.479 52.037 0.185 0.000 0.646 96 A CB -0.565 18.542 19.000 0.178 0.000 0.806 96 A HN 0.497 nan 8.150 nan 0.000 0.448 97 I N 0.299 120.850 120.570 -0.032 0.000 2.315 97 I HA -0.197 3.976 4.170 0.005 0.000 0.248 97 I C 2.741 178.853 176.117 -0.009 0.000 1.117 97 I CA 1.643 62.909 61.300 -0.057 0.000 1.404 97 I CB -0.419 37.466 38.000 -0.193 0.000 1.071 97 I HN 0.511 nan 8.210 nan 0.000 0.419 98 T N -1.529 113.019 114.554 -0.010 0.000 2.929 98 T HA -0.122 4.231 4.350 0.005 0.000 0.271 98 T C 1.699 176.422 174.700 0.038 0.000 1.085 98 T CA 0.796 62.895 62.100 -0.001 0.000 1.125 98 T CB -0.200 68.659 68.868 -0.014 0.000 0.874 98 T HN 0.158 nan 8.240 nan 0.000 0.494 99 K N 1.171 121.629 120.400 0.097 0.000 2.486 99 K HA 0.133 4.456 4.320 0.005 0.000 0.194 99 K C 1.196 177.891 176.600 0.158 0.000 1.033 99 K CA 0.106 56.482 56.287 0.148 0.000 1.004 99 K CB -0.476 32.176 32.500 0.252 0.000 0.798 99 K HN 0.400 nan 8.250 nan 0.000 0.495 100 T N 0.303 114.932 114.554 0.125 0.000 2.906 100 T HA -0.080 4.273 4.350 0.005 0.000 0.320 100 T C 0.230 175.035 174.700 0.175 0.000 1.088 100 T CA 0.485 62.660 62.100 0.125 0.000 1.120 100 T CB 0.139 69.028 68.868 0.035 0.000 1.000 100 T HN 0.455 nan 8.240 nan 0.000 0.550 101 H N -0.418 118.653 119.070 0.002 0.000 3.612 101 H HA -0.115 4.443 4.556 0.005 0.000 0.212 101 H C 0.596 175.914 175.328 -0.017 0.000 1.041 101 H CA 1.244 57.282 56.048 -0.016 0.000 1.205 101 H CB -0.860 28.896 29.762 -0.011 0.000 1.159 101 H HN 0.401 nan 8.280 nan 0.000 0.323 102 K N 0.822 121.282 120.400 0.100 0.000 2.258 102 K HA 0.328 4.651 4.320 0.005 0.000 0.264 102 K C 0.312 176.909 176.600 -0.005 0.000 1.007 102 K CA -0.196 56.124 56.287 0.055 0.000 0.941 102 K CB 1.092 33.649 32.500 0.095 0.000 0.966 102 K HN -0.044 nan 8.250 nan 0.000 0.480 103 V N 3.110 123.018 119.914 -0.011 0.000 2.364 103 V HA 0.166 4.289 4.120 0.005 0.000 0.272 103 V C -0.045 176.014 176.094 -0.058 0.000 1.036 103 V CA -0.822 61.446 62.300 -0.054 0.000 0.880 103 V CB 1.315 33.112 31.823 -0.043 0.000 0.991 103 V HN 0.340 nan 8.190 nan 0.000 0.460 104 V N 5.109 124.930 119.914 -0.155 0.000 2.384 104 V HA 0.815 4.938 4.120 0.005 0.000 0.287 104 V C 1.102 177.086 176.094 -0.182 0.000 1.020 104 V CA 0.623 62.792 62.300 -0.217 0.000 0.850 104 V CB 0.362 31.854 31.823 -0.551 0.000 0.987 104 V HN 1.152 nan 8.190 nan 0.000 0.436 105 G N 4.623 113.382 108.800 -0.069 0.000 2.675 105 G HA2 -0.293 3.670 3.960 0.005 0.000 0.312 105 G HA3 -0.293 3.670 3.960 0.005 0.000 0.312 105 G C 0.423 175.302 174.900 -0.035 0.000 1.186 105 G CA 0.755 45.841 45.100 -0.024 0.000 0.965 105 G HN 0.646 nan 8.290 nan 0.000 0.548 106 Q N 0.899 120.667 119.800 -0.054 0.000 2.084 106 Q HA 0.264 4.607 4.340 0.005 0.000 0.230 106 Q C -0.631 175.320 176.000 -0.082 0.000 0.806 106 Q CA -0.261 55.510 55.803 -0.054 0.000 1.083 106 Q CB 0.735 29.452 28.738 -0.034 0.000 1.208 106 Q HN 0.420 nan 8.270 nan 0.000 0.462 107 N N 1.527 120.156 118.700 -0.118 0.000 2.392 107 N HA 0.135 4.878 4.740 0.005 0.000 0.283 107 N C -1.076 174.331 175.510 -0.173 0.000 1.003 107 N CA -0.263 52.693 53.050 -0.157 0.000 0.892 107 N CB 1.500 39.873 38.487 -0.190 0.000 1.193 107 N HN 0.096 nan 8.380 nan 0.000 0.487 108 E N 2.556 122.649 120.200 -0.178 0.000 2.259 108 E HA 0.224 4.577 4.350 0.005 0.000 0.281 108 E C -0.354 176.125 176.600 -0.203 0.000 1.037 108 E CA -0.432 55.859 56.400 -0.182 0.000 0.854 108 E CB 0.577 30.151 29.700 -0.210 0.000 1.051 108 E HN 0.583 nan 8.360 nan 0.000 0.409 109 I N 1.133 121.612 120.570 -0.150 0.000 2.577 109 I HA 0.504 4.677 4.170 0.005 0.000 0.305 109 I C -0.664 175.451 176.117 -0.003 0.000 0.986 109 I CA -1.013 60.217 61.300 -0.117 0.000 1.189 109 I CB 1.281 39.212 38.000 -0.115 0.000 1.355 109 I HN 0.299 nan 8.210 nan 0.000 0.476 110 I N 4.968 125.550 120.570 0.019 0.000 2.418 110 I HA 0.414 4.587 4.170 0.005 0.000 0.287 110 I C -0.682 175.497 176.117 0.104 0.000 1.008 110 I CA -0.490 60.878 61.300 0.113 0.000 1.104 110 I CB 1.975 40.036 38.000 0.102 0.000 1.264 110 I HN 0.347 nan 8.210 nan 0.000 0.438 111 V N 5.452 125.429 119.914 0.105 0.000 2.409 111 V HA 0.720 4.843 4.120 0.005 0.000 0.291 111 V C -0.104 175.999 176.094 0.015 0.000 1.020 111 V CA -0.410 61.935 62.300 0.075 0.000 0.848 111 V CB 1.473 33.367 31.823 0.119 0.000 0.990 111 V HN 0.830 nan 8.190 nan 0.000 0.430 112 S N 3.152 118.854 115.700 0.004 0.000 2.667 112 S HA 0.575 5.048 4.470 0.005 0.000 0.292 112 S C -0.602 173.966 174.600 -0.053 0.000 1.126 112 S CA -0.932 57.253 58.200 -0.024 0.000 0.881 112 S CB 1.546 64.776 63.200 0.051 0.000 1.132 112 S HN 0.672 nan 8.310 nan 0.000 0.492 113 H N 0.850 119.942 119.070 0.037 0.000 3.004 113 H HA 0.153 4.712 4.556 0.005 0.000 0.316 113 H C -0.322 175.035 175.328 0.050 0.000 1.014 113 H CA -0.002 56.073 56.048 0.045 0.000 1.454 113 H CB 0.576 30.372 29.762 0.058 0.000 1.472 113 H HN 0.458 nan 8.280 nan 0.000 0.571 114 L N 4.544 125.861 121.223 0.157 0.000 2.385 114 L HA 0.094 4.437 4.340 0.005 0.000 0.285 114 L C 0.451 177.387 176.870 0.110 0.000 1.125 114 L CA 0.219 55.122 54.840 0.105 0.000 0.890 114 L CB 0.060 42.163 42.059 0.073 0.000 1.251 114 L HN 0.612 nan 8.230 nan 0.000 0.445 115 T N 1.740 116.353 114.554 0.097 0.000 2.876 115 T HA 0.430 4.783 4.350 0.005 0.000 0.289 115 T C 0.266 175.002 174.700 0.059 0.000 1.014 115 T CA -0.212 61.936 62.100 0.079 0.000 0.986 115 T CB 1.078 69.990 68.868 0.074 0.000 1.021 115 T HN 0.684 nan 8.240 nan 0.000 0.458 116 E N 1.252 121.486 120.200 0.055 0.000 2.722 116 E HA -0.183 4.170 4.350 0.005 0.000 0.265 116 E C -0.084 176.543 176.600 0.043 0.000 1.081 116 E CA 0.678 57.108 56.400 0.049 0.000 0.781 116 E CB -1.941 27.784 29.700 0.040 0.000 1.372 116 E HN 0.681 nan 8.360 nan 0.000 0.423 117 C N 0.444 119.771 119.300 0.046 0.000 2.548 117 C HA 0.204 4.667 4.460 0.005 0.000 0.297 117 C C 0.507 175.528 174.990 0.051 0.000 1.422 117 C CA -0.297 58.741 59.018 0.034 0.000 1.785 117 C CB -0.557 27.192 27.740 0.014 0.000 2.593 117 C HN 0.208 nan 8.230 nan 0.000 0.545 118 T N 2.797 117.400 114.554 0.080 0.000 2.809 118 T HA 0.644 4.997 4.350 0.005 0.000 0.284 118 T C -0.388 174.402 174.700 0.150 0.000 0.992 118 T CA -0.195 61.988 62.100 0.137 0.000 0.957 118 T CB 1.180 70.153 68.868 0.174 0.000 0.942 118 T HN 0.364 nan 8.240 nan 0.000 0.439 119 L N 0.517 121.816 121.223 0.127 0.000 2.323 119 L HA 0.923 5.266 4.340 0.005 0.000 0.265 119 L C -0.316 176.567 176.870 0.022 0.000 1.012 119 L CA -1.230 53.607 54.840 -0.004 0.000 0.820 119 L CB 1.452 43.441 42.059 -0.118 0.000 1.334 119 L HN 0.675 nan 8.230 nan 0.000 0.427 123 N N 0.471 118.872 118.700 -0.497 0.000 2.754 123 N HA -0.136 4.607 4.740 0.005 0.000 0.248 123 N C -0.387 174.886 175.510 -0.395 0.000 1.093 123 N CA 1.340 54.158 53.050 -0.386 0.000 0.699 123 N CB -1.692 36.741 38.487 -0.090 0.000 1.016 123 N HN 0.536 nan 8.380 nan 0.000 0.552 124 F N -1.670 118.119 119.950 -0.268 0.000 2.368 124 F HA 0.753 5.283 4.527 0.005 0.000 0.315 124 F C -1.698 173.711 175.800 -0.651 0.000 1.145 124 F CA -2.768 54.961 58.000 -0.452 0.000 1.095 124 F CB -0.624 38.101 39.000 -0.457 0.000 1.286 124 F HN -0.123 nan 8.300 nan 0.000 0.530 125 P HA 0.116 nan 4.420 nan 0.000 0.266 125 P C -2.146 175.113 177.300 -0.069 0.000 1.195 125 P CA -0.782 62.133 63.100 -0.308 0.000 0.768 125 P CB 0.210 31.906 31.700 -0.007 0.000 0.838 126 P HA -0.197 nan 4.420 nan 0.000 0.217 126 P C 1.287 178.655 177.300 0.114 0.000 1.148 126 P CA 1.638 64.746 63.100 0.012 0.000 0.828 126 P CB -0.328 31.370 31.700 -0.005 0.000 0.783 127 S N -3.311 112.475 115.700 0.143 0.000 2.507 127 S HA -0.140 4.333 4.470 0.005 0.000 0.235 127 S C 0.685 175.400 174.600 0.192 0.000 0.988 127 S CA 0.207 58.497 58.200 0.150 0.000 0.944 127 S CB -1.327 61.959 63.200 0.144 0.000 0.762 127 S HN 0.019 nan 8.310 nan 0.000 0.526 128 Y N 4.180 124.498 120.300 0.031 0.000 2.569 128 Y HA 0.271 4.824 4.550 0.005 0.000 0.332 128 Y C 1.436 177.278 175.900 -0.096 0.000 1.120 128 Y CA -0.403 57.669 58.100 -0.046 0.000 1.416 128 Y CB 0.098 38.501 38.460 -0.095 0.000 1.210 128 Y HN 0.337 nan 8.280 nan 0.000 0.528 129 T N -0.415 114.045 114.554 -0.156 0.000 2.884 129 T HA 0.179 4.532 4.350 0.005 0.000 0.277 129 T C 1.148 175.728 174.700 -0.201 0.000 0.976 129 T CA -0.645 61.371 62.100 -0.140 0.000 0.956 129 T CB 1.082 69.877 68.868 -0.120 0.000 1.113 129 T HN 0.710 nan 8.240 nan 0.000 0.554 130 Q N -0.253 119.463 119.800 -0.141 0.000 2.077 130 Q HA -0.221 4.122 4.340 0.005 0.000 0.206 130 Q C 2.468 178.375 176.000 -0.154 0.000 0.989 130 Q CA 1.802 57.526 55.803 -0.132 0.000 0.853 130 Q CB -0.145 28.542 28.738 -0.084 0.000 0.907 130 Q HN 0.707 nan 8.270 nan 0.000 0.418 131 R N 0.168 120.576 120.500 -0.152 0.000 2.096 131 R HA -0.122 4.221 4.340 0.005 0.000 0.235 131 R C 1.655 177.822 176.300 -0.220 0.000 1.127 131 R CA 2.029 58.038 56.100 -0.152 0.000 0.968 131 R CB -0.106 30.119 30.300 -0.125 0.000 0.861 131 R HN 0.404 nan 8.270 nan 0.000 0.440 132 N N -0.255 118.234 118.700 -0.352 0.000 2.069 132 N HA -0.151 4.592 4.740 0.005 0.000 0.191 132 N C 1.638 176.887 175.510 -0.435 0.000 1.031 132 N CA 1.690 54.382 53.050 -0.598 0.000 0.852 132 N CB -0.118 37.611 38.487 -1.263 0.000 1.018 132 N HN 0.194 nan 8.380 nan 0.000 0.423 133 I N 0.813 121.199 120.570 -0.307 0.000 2.179 133 I HA -0.261 3.912 4.170 0.005 0.000 0.242 133 I C 2.597 178.657 176.117 -0.094 0.000 1.088 133 I CA 0.998 62.211 61.300 -0.145 0.000 1.357 133 I CB -0.296 37.599 38.000 -0.176 0.000 1.051 133 I HN 0.168 nan 8.210 nan 0.000 0.409 134 R N 0.971 121.408 120.500 -0.105 0.000 2.127 134 R HA -0.206 4.136 4.340 0.005 0.000 0.238 134 R C 1.789 178.054 176.300 -0.058 0.000 1.134 134 R CA 1.860 57.920 56.100 -0.068 0.000 0.975 134 R CB -0.138 30.123 30.300 -0.065 0.000 0.865 134 R HN 0.334 nan 8.270 nan 0.000 0.447 135 D N 0.574 120.924 120.400 -0.083 0.000 2.117 135 D HA -0.166 4.477 4.640 0.005 0.000 0.197 135 D C 1.935 178.219 176.300 -0.027 0.000 0.987 135 D CA 0.843 54.806 54.000 -0.062 0.000 0.829 135 D CB -0.172 40.572 40.800 -0.093 0.000 0.961 135 D HN 0.249 nan 8.370 nan 0.000 0.460 136 L N -0.007 121.206 121.223 -0.016 0.000 2.012 136 L HA -0.211 4.132 4.340 0.005 0.000 0.210 136 L C 2.210 179.086 176.870 0.009 0.000 1.073 136 L CA 0.791 55.644 54.840 0.022 0.000 0.748 136 L CB -0.157 41.938 42.059 0.059 0.000 0.891 136 L HN 0.087 nan 8.230 nan 0.000 0.431 137 L N -0.778 120.445 121.223 -0.000 0.000 2.156 137 L HA -0.198 4.145 4.340 0.005 0.000 0.208 137 L C 2.474 179.355 176.870 0.018 0.000 1.095 137 L CA 1.461 56.306 54.840 0.008 0.000 0.770 137 L CB -0.816 41.244 42.059 0.001 0.000 0.914 137 L HN 0.312 nan 8.230 nan 0.000 0.439 138 Q N -0.544 119.259 119.800 0.006 0.000 2.167 138 Q HA -0.197 4.146 4.340 0.005 0.000 0.202 138 Q C 1.345 177.356 176.000 0.018 0.000 0.970 138 Q CA 1.257 57.066 55.803 0.009 0.000 0.855 138 Q CB 0.139 28.873 28.738 -0.006 0.000 0.911 138 Q HN 0.476 nan 8.270 nan 0.000 0.438 139 D N 0.557 120.967 120.400 0.016 0.000 2.218 139 D HA -0.143 4.500 4.640 0.005 0.000 0.204 139 D C 1.542 177.863 176.300 0.036 0.000 0.976 139 D CA 1.135 55.147 54.000 0.021 0.000 0.853 139 D CB -0.020 40.791 40.800 0.018 0.000 0.939 139 D HN 0.561 nan 8.370 nan 0.000 0.481 140 I N -3.454 117.146 120.570 0.050 0.000 3.914 140 I HA 0.231 4.404 4.170 0.005 0.000 0.333 140 I C -0.467 175.748 176.117 0.163 0.000 1.449 140 I CA -0.373 60.987 61.300 0.100 0.000 1.135 140 I CB 0.030 38.060 38.000 0.051 0.000 1.073 140 I HN -0.315 nan 8.210 nan 0.000 0.401 141 N N 1.533 120.289 118.700 0.092 0.000 2.727 141 N HA -0.116 4.626 4.740 0.005 0.000 0.251 141 N C -0.889 174.664 175.510 0.070 0.000 1.040 141 N CA 0.577 53.669 53.050 0.069 0.000 0.712 141 N CB -1.051 37.469 38.487 0.056 0.000 0.912 141 N HN 0.336 nan 8.380 nan 0.000 0.545 142 V N 0.613 120.565 119.914 0.065 0.000 2.531 142 V HA 0.352 4.475 4.120 0.005 0.000 0.301 142 V C 0.588 176.690 176.094 0.012 0.000 1.034 142 V CA -0.880 61.449 62.300 0.048 0.000 0.865 142 V CB 2.414 34.285 31.823 0.079 0.000 0.995 142 V HN -0.001 nan 8.190 nan 0.000 0.424 143 V N 4.299 124.204 119.914 -0.015 0.000 2.521 143 V HA 0.386 4.509 4.120 0.005 0.000 0.286 143 V C 0.839 176.903 176.094 -0.051 0.000 1.034 143 V CA -0.020 62.262 62.300 -0.029 0.000 1.045 143 V CB 1.359 33.148 31.823 -0.056 0.000 0.974 143 V HN 1.000 nan 8.190 nan 0.000 0.480 144 A N 5.418 128.222 122.820 -0.027 0.000 2.343 144 A HA 0.442 4.765 4.320 0.005 0.000 0.305 144 A C 0.738 178.308 177.584 -0.023 0.000 1.308 144 A CA -0.382 51.639 52.037 -0.026 0.000 0.949 144 A CB 0.313 19.303 19.000 -0.018 0.000 1.148 144 A HN 0.828 nan 8.150 nan 0.000 0.545 145 L N 3.157 124.354 121.223 -0.043 0.000 2.056 145 L HA 0.048 4.391 4.340 0.005 0.000 0.207 145 L C 1.087 177.957 176.870 -0.000 0.000 1.078 145 L CA 2.546 57.369 54.840 -0.029 0.000 0.749 145 L CB -0.276 41.747 42.059 -0.061 0.000 0.901 145 L HN 0.901 nan 8.230 nan 0.000 0.433 146 S N -1.935 113.765 115.700 0.000 0.000 2.543 146 S HA 0.583 5.055 4.470 0.005 0.000 0.274 146 S C -0.987 173.622 174.600 0.015 0.000 1.149 146 S CA -0.844 57.357 58.200 0.001 0.000 0.866 146 S CB 0.893 64.090 63.200 -0.006 0.000 1.111 146 S HN 0.008 nan 8.310 nan 0.000 0.457 147 I N 2.422 122.996 120.570 0.006 0.000 2.447 147 I HA 0.555 4.727 4.170 0.005 0.000 0.287 147 I C -0.222 175.910 176.117 0.024 0.000 1.023 147 I CA -0.644 60.669 61.300 0.022 0.000 1.083 147 I CB 2.129 40.122 38.000 -0.011 0.000 1.245 147 I HN 0.836 nan 8.210 nan 0.000 0.434 148 R N 7.506 128.054 120.500 0.080 0.000 2.393 148 R HA 0.720 5.062 4.340 0.005 0.000 0.315 148 R C -1.981 174.385 176.300 0.110 0.000 0.952 148 R CA -0.647 55.497 56.100 0.073 0.000 0.842 148 R CB 1.652 31.994 30.300 0.071 0.000 1.163 148 R HN 0.657 nan 8.270 nan 0.000 0.450 149 L N 5.654 126.909 121.223 0.054 0.000 2.427 149 L HA 0.437 4.780 4.340 0.005 0.000 0.264 149 L C -1.752 175.126 176.870 0.013 0.000 0.989 149 L CA -1.938 52.933 54.840 0.052 0.000 0.865 149 L CB 1.648 43.720 42.059 0.021 0.000 1.209 149 L HN 0.801 nan 8.230 nan 0.000 0.430 159 R N 1.449 121.793 120.500 -0.261 0.000 2.619 159 R HA 0.126 4.469 4.340 0.005 0.000 0.268 159 R C -0.730 175.434 176.300 -0.226 0.000 0.990 159 R CA 0.481 56.400 56.100 -0.303 0.000 1.092 159 R CB 0.039 30.242 30.300 -0.163 0.000 0.935 159 R HN 0.275 nan 8.270 nan 0.000 0.415 160 F N -0.928 118.999 119.950 -0.039 0.000 2.603 160 F HA 0.821 5.351 4.527 0.005 0.000 0.317 160 F C -0.999 174.931 175.800 0.216 0.000 1.066 160 F CA -1.494 56.529 58.000 0.038 0.000 0.941 160 F CB 1.489 40.460 39.000 -0.047 0.000 1.291 160 F HN 0.730 nan 8.300 nan 0.000 0.472 161 A N 1.166 124.307 122.820 0.535 0.000 2.350 161 A HA 0.738 5.061 4.320 0.005 0.000 0.324 161 A C -2.160 175.560 177.584 0.227 0.000 1.118 161 A CA -0.655 51.597 52.037 0.358 0.000 0.783 161 A CB 0.653 19.813 19.000 0.266 0.000 1.236 161 A HN 0.741 nan 8.150 nan 0.000 0.457 162 Y N 1.161 121.639 120.300 0.296 0.000 2.331 162 Y HA 0.594 5.147 4.550 0.005 0.000 0.338 162 Y C -0.071 175.913 175.900 0.139 0.000 0.992 162 Y CA -0.082 58.162 58.100 0.241 0.000 1.121 162 Y CB 1.568 40.162 38.460 0.223 0.000 1.184 162 Y HN 0.492 nan 8.280 nan 0.000 0.469 163 I N 3.875 124.595 120.570 0.250 0.000 2.498 163 I HA 0.299 4.472 4.170 0.005 0.000 0.290 163 I C -1.026 175.163 176.117 0.120 0.000 1.032 163 I CA -0.819 60.562 61.300 0.135 0.000 1.073 163 I CB 1.721 39.764 38.000 0.070 0.000 1.251 163 I HN 0.454 nan 8.210 nan 0.000 0.426 164 D N 5.128 125.576 120.400 0.079 0.000 2.163 164 D HA 0.587 5.229 4.640 0.005 0.000 0.248 164 D C -0.304 175.996 176.300 -0.000 0.000 1.035 164 D CA -0.098 53.930 54.000 0.047 0.000 0.872 164 D CB 2.209 43.033 40.800 0.041 0.000 1.183 164 D HN 0.288 nan 8.370 nan 0.000 0.445 165 V N -1.224 118.677 119.914 -0.022 0.000 3.145 165 V HA 0.644 4.767 4.120 0.005 0.000 0.311 165 V C 1.065 177.079 176.094 -0.133 0.000 1.238 165 V CA -0.650 61.606 62.300 -0.073 0.000 1.066 165 V CB 1.164 32.961 31.823 -0.044 0.000 1.144 165 V HN 0.605 nan 8.190 nan 0.000 0.465 166 T N -1.842 112.573 114.554 -0.232 0.000 3.107 166 T HA 0.376 4.729 4.350 0.005 0.000 0.249 166 T C 0.512 175.107 174.700 -0.176 0.000 1.096 166 T CA 0.546 62.437 62.100 -0.348 0.000 1.012 166 T CB -0.737 67.609 68.868 -0.871 0.000 0.977 166 T HN 1.745 nan 8.240 nan 0.000 0.527 167 S N -0.796 114.849 115.700 -0.092 0.000 2.537 167 S HA 0.445 4.918 4.470 0.005 0.000 0.271 167 S C 0.267 174.861 174.600 -0.009 0.000 1.148 167 S CA -1.103 57.077 58.200 -0.033 0.000 0.868 167 S CB 1.863 65.050 63.200 -0.022 0.000 1.115 167 S HN 0.062 nan 8.310 nan 0.000 0.461 168 K N 0.656 121.061 120.400 0.009 0.000 2.103 168 K HA -0.175 4.148 4.320 0.005 0.000 0.207 168 K C 1.790 178.402 176.600 0.020 0.000 1.048 168 K CA 1.926 58.223 56.287 0.017 0.000 0.930 168 K CB -0.238 32.276 32.500 0.023 0.000 0.716 168 K HN 0.695 nan 8.250 nan 0.000 0.444 169 E N 1.673 121.883 120.200 0.016 0.000 2.047 169 E HA -0.185 4.168 4.350 0.005 0.000 0.191 169 E C 1.457 178.088 176.600 0.051 0.000 0.987 169 E CA 1.558 57.973 56.400 0.024 0.000 0.799 169 E CB -0.235 29.465 29.700 -0.001 0.000 0.752 169 E HN 0.121 nan 8.360 nan 0.000 0.449 170 D N 0.047 120.465 120.400 0.030 0.000 2.133 170 D HA -0.191 4.452 4.640 0.005 0.000 0.195 170 D C 1.760 178.106 176.300 0.077 0.000 0.997 170 D CA 1.820 55.859 54.000 0.064 0.000 0.840 170 D CB -0.573 40.233 40.800 0.010 0.000 0.947 170 D HN 0.322 nan 8.370 nan 0.000 0.452 171 A N 0.898 123.738 122.820 0.034 0.000 1.873 171 A HA -0.241 4.082 4.320 0.005 0.000 0.218 171 A C 2.210 179.800 177.584 0.011 0.000 1.193 171 A CA 1.792 53.838 52.037 0.014 0.000 0.629 171 A CB -0.505 18.500 19.000 0.008 0.000 0.826 171 A HN 0.187 nan 8.150 nan 0.000 0.447 172 R N -2.480 118.039 120.500 0.033 0.000 2.075 172 R HA -0.101 4.242 4.340 0.005 0.000 0.232 172 R C 2.217 178.550 176.300 0.054 0.000 1.126 172 R CA 1.513 57.629 56.100 0.026 0.000 0.963 172 R CB -0.536 29.784 30.300 0.034 0.000 0.858 172 R HN 0.674 nan 8.270 nan 0.000 0.435 173 Y N 1.011 121.292 120.300 -0.031 0.000 2.145 173 Y HA -0.312 4.241 4.550 0.005 0.000 0.286 173 Y C 2.494 178.374 175.900 -0.034 0.000 1.145 173 Y CA 1.163 59.247 58.100 -0.027 0.000 1.148 173 Y CB -0.759 37.690 38.460 -0.019 0.000 0.981 173 Y HN 0.111 nan 8.280 nan 0.000 0.507 174 C N -0.785 118.515 119.300 0.000 0.000 2.398 174 C HA -0.189 4.274 4.460 0.005 0.000 0.276 174 C C 2.741 177.641 174.990 -0.151 0.000 1.222 174 C CA 1.636 60.599 59.018 -0.092 0.000 1.746 174 C CB -1.396 26.337 27.740 -0.011 0.000 2.039 174 C HN 0.492 nan 8.230 nan 0.000 0.470 175 V N 0.686 120.523 119.914 -0.128 0.000 2.307 175 V HA -0.145 3.978 4.120 0.005 0.000 0.245 175 V C 2.670 178.671 176.094 -0.156 0.000 1.045 175 V CA 2.065 64.271 62.300 -0.156 0.000 1.024 175 V CB -0.759 30.968 31.823 -0.161 0.000 0.651 175 V HN 0.512 nan 8.190 nan 0.000 0.449 176 E N 0.226 120.337 120.200 -0.148 0.000 2.070 176 E HA -0.234 4.119 4.350 0.005 0.000 0.197 176 E C 2.274 178.758 176.600 -0.193 0.000 1.004 176 E CA 1.309 57.622 56.400 -0.146 0.000 0.805 176 E CB -0.180 29.445 29.700 -0.124 0.000 0.744 176 E HN 0.453 nan 8.360 nan 0.000 0.451 177 K N -0.207 120.014 120.400 -0.298 0.000 2.243 177 K HA 0.073 4.396 4.320 0.005 0.000 0.201 177 K C 2.146 178.638 176.600 -0.181 0.000 1.051 177 K CA 0.324 56.428 56.287 -0.305 0.000 0.970 177 K CB 0.291 32.475 32.500 -0.526 0.000 0.755 177 K HN 0.168 nan 8.250 nan 0.000 0.465 178 L N -0.144 120.988 121.223 -0.152 0.000 2.642 178 L HA 0.117 4.460 4.340 0.005 0.000 0.233 178 L C 0.560 177.384 176.870 -0.077 0.000 1.077 178 L CA -0.326 54.456 54.840 -0.095 0.000 0.879 178 L CB -0.029 41.983 42.059 -0.078 0.000 1.151 178 L HN -0.044 nan 8.230 nan 0.000 0.495 179 N N 1.184 119.825 118.700 -0.098 0.000 2.411 179 N HA 0.172 4.915 4.740 0.005 0.000 0.261 179 N C 1.038 176.514 175.510 -0.057 0.000 1.248 179 N CA 1.418 54.416 53.050 -0.087 0.000 0.885 179 N CB 0.647 39.069 38.487 -0.109 0.000 1.062 179 N HN 0.330 nan 8.380 nan 0.000 0.471 180 G N 2.298 111.076 108.800 -0.036 0.000 2.159 180 G HA2 -0.274 3.689 3.960 0.005 0.000 0.256 180 G HA3 -0.274 3.689 3.960 0.005 0.000 0.256 180 G C -0.016 174.876 174.900 -0.014 0.000 0.977 180 G CA 0.238 45.326 45.100 -0.020 0.000 0.652 180 G HN 0.676 nan 8.290 nan 0.000 0.531 181 L N 1.312 122.526 121.223 -0.014 0.000 2.418 181 L HA 0.530 4.873 4.340 0.005 0.000 0.274 181 L C 0.649 177.525 176.870 0.010 0.000 1.135 181 L CA -0.098 54.738 54.840 -0.005 0.000 0.870 181 L CB 0.306 42.361 42.059 -0.007 0.000 1.154 181 L HN 0.154 nan 8.230 nan 0.000 0.462 182 K N 7.251 127.657 120.400 0.010 0.000 2.316 182 K HA 0.391 4.714 4.320 0.005 0.000 0.289 182 K C -0.953 175.663 176.600 0.027 0.000 1.070 182 K CA 0.063 56.361 56.287 0.018 0.000 0.928 182 K CB 0.474 32.977 32.500 0.005 0.000 1.039 182 K HN 0.589 nan 8.250 nan 0.000 0.480 183 I N 2.395 122.991 120.570 0.043 0.000 2.410 183 I HA 0.103 4.276 4.170 0.005 0.000 0.286 183 I C 0.009 176.176 176.117 0.084 0.000 1.009 183 I CA -0.602 60.725 61.300 0.045 0.000 1.111 183 I CB 1.501 39.490 38.000 -0.018 0.000 1.262 183 I HN 0.676 nan 8.210 nan 0.000 0.443 184 E N 4.379 124.619 120.200 0.067 0.000 2.403 184 E HA -0.295 4.058 4.350 0.005 0.000 0.241 184 E C 1.168 177.746 176.600 -0.037 0.000 1.201 184 E CA 0.659 57.092 56.400 0.054 0.000 0.721 184 E CB -1.189 28.585 29.700 0.123 0.000 1.245 184 E HN 1.247 nan 8.360 nan 0.000 0.392 185 G N -1.169 107.594 108.800 -0.062 0.000 2.225 185 G HA2 -0.367 3.596 3.960 0.005 0.000 0.254 185 G HA3 -0.367 3.596 3.960 0.005 0.000 0.254 185 G C -0.121 174.651 174.900 -0.212 0.000 0.988 185 G CA 0.324 45.328 45.100 -0.160 0.000 0.625 185 G HN 0.299 nan 8.290 nan 0.000 0.527 186 Y N 2.255 122.532 120.300 -0.038 0.000 2.365 186 Y HA 0.523 5.075 4.550 0.005 0.000 0.340 186 Y C 1.032 176.905 175.900 -0.045 0.000 1.016 186 Y CA 0.104 58.175 58.100 -0.049 0.000 1.196 186 Y CB 1.229 39.645 38.460 -0.073 0.000 1.167 186 Y HN 0.038 nan 8.280 nan 0.000 0.509 187 T N 5.683 120.302 114.554 0.108 0.000 2.729 187 T HA 0.200 4.553 4.350 0.005 0.000 0.296 187 T C -0.098 174.635 174.700 0.056 0.000 0.928 187 T CA -0.569 61.564 62.100 0.055 0.000 1.045 187 T CB 0.275 69.160 68.868 0.028 0.000 0.902 187 T HN 0.349 nan 8.240 nan 0.000 0.500 188 L N 5.359 126.605 121.223 0.037 0.000 2.483 188 L HA 0.324 4.667 4.340 0.005 0.000 0.276 188 L C -0.547 176.332 176.870 0.016 0.000 1.213 188 L CA 0.335 55.193 54.840 0.030 0.000 0.843 188 L CB 0.472 42.549 42.059 0.030 0.000 1.107 188 L HN 0.441 nan 8.230 nan 0.000 0.487 189 V N 3.872 123.802 119.914 0.026 0.000 2.444 189 V HA 0.633 4.756 4.120 0.005 0.000 0.294 189 V C -0.219 175.823 176.094 -0.086 0.000 1.022 189 V CA -0.512 61.792 62.300 0.006 0.000 0.850 189 V CB 1.676 33.561 31.823 0.103 0.000 0.992 189 V HN 0.946 nan 8.190 nan 0.000 0.426 190 T N 3.619 118.014 114.554 -0.265 0.000 2.906 190 T HA 0.761 5.114 4.350 0.005 0.000 0.295 190 T C -0.890 173.351 174.700 -0.765 0.000 1.061 190 T CA -1.039 60.741 62.100 -0.533 0.000 1.000 190 T CB 2.536 71.213 68.868 -0.317 0.000 1.103 190 T HN 0.488 nan 8.240 nan 0.000 0.486 191 K N 0.970 120.656 120.400 -1.191 0.000 2.568 191 K HA 0.453 4.776 4.320 0.005 0.000 0.273 191 K C -1.076 175.095 176.600 -0.715 0.000 0.951 191 K CA -0.718 55.056 56.287 -0.853 0.000 0.854 191 K CB 2.787 34.849 32.500 -0.731 0.000 1.424 191 K HN 0.433 nan 8.250 nan 0.000 0.427 192 V N 1.421 121.147 119.914 -0.314 0.000 2.740 192 V HA 0.019 4.142 4.120 0.005 0.000 0.303 192 V C 0.997 177.082 176.094 -0.014 0.000 1.054 192 V CA 0.081 62.296 62.300 -0.141 0.000 1.106 192 V CB 1.415 33.205 31.823 -0.055 0.000 0.957 192 V HN 0.770 nan 8.190 nan 0.000 0.486 193 S N 3.141 118.917 115.700 0.127 0.000 2.560 193 S HA 0.051 4.524 4.470 0.005 0.000 0.284 193 S C 0.111 174.827 174.600 0.194 0.000 1.327 193 S CA -0.295 58.086 58.200 0.303 0.000 1.055 193 S CB -0.089 63.321 63.200 0.350 0.000 0.868 193 S HN 0.810 nan 8.310 nan 0.000 0.506 194 N N 4.391 123.212 118.700 0.203 0.000 2.511 194 N HA 0.463 5.205 4.740 0.005 0.000 0.249 194 N C -2.659 172.910 175.510 0.098 0.000 0.971 194 N CA -1.910 51.215 53.050 0.126 0.000 0.938 194 N CB 1.178 39.734 38.487 0.115 0.000 1.131 194 N HN 0.359 nan 8.380 nan 0.000 0.505 195 P HA 0.157 nan 4.420 nan 0.000 0.274 195 P C 0.099 177.426 177.300 0.044 0.000 1.231 195 P CA -0.551 62.584 63.100 0.058 0.000 0.790 195 P CB 0.762 32.491 31.700 0.049 0.000 0.951 207 L N 1.534 122.757 121.223 -0.000 0.000 2.141 207 L HA 0.226 4.569 4.340 0.005 0.000 0.209 207 L C 1.188 178.066 176.870 0.013 0.000 1.094 207 L CA 1.003 55.844 54.840 0.002 0.000 0.763 207 L CB -0.479 41.568 42.059 -0.019 0.000 0.908 207 L HN 0.484 nan 8.230 nan 0.000 0.437 208 E N 0.397 120.602 120.200 0.009 0.000 2.765 208 E HA -0.082 4.271 4.350 0.005 0.000 0.256 208 E C 1.119 177.734 176.600 0.025 0.000 0.935 208 E CA 0.702 57.111 56.400 0.015 0.000 0.954 208 E CB 0.164 29.870 29.700 0.011 0.000 0.908 208 E HN 0.408 nan 8.360 nan 0.000 0.500 209 G N 4.427 113.245 108.800 0.030 0.000 2.184 209 G HA2 -0.340 3.623 3.960 0.005 0.000 0.264 209 G HA3 -0.340 3.623 3.960 0.005 0.000 0.264 209 G C 0.837 175.761 174.900 0.039 0.000 0.975 209 G CA 0.656 45.775 45.100 0.033 0.000 0.642 209 G HN 0.663 nan 8.290 nan 0.000 0.536 210 R N -0.326 120.210 120.500 0.059 0.000 2.469 210 R HA 0.214 4.557 4.340 0.005 0.000 0.250 210 R C 0.487 176.881 176.300 0.157 0.000 0.909 210 R CA -0.119 56.042 56.100 0.102 0.000 1.050 210 R CB 0.832 31.188 30.300 0.094 0.000 1.256 210 R HN 0.460 nan 8.270 nan 0.000 0.550 211 E N 2.236 122.501 120.200 0.109 0.000 2.156 211 E HA 0.278 4.631 4.350 0.005 0.000 0.279 211 E C -0.535 176.147 176.600 0.137 0.000 0.965 211 E CA -0.387 56.085 56.400 0.119 0.000 0.789 211 E CB 1.058 30.797 29.700 0.066 0.000 1.098 211 E HN 0.118 nan 8.360 nan 0.000 0.397 215 R N 2.463 122.914 120.500 -0.083 0.000 2.960 215 R HA 0.560 4.903 4.340 0.005 0.000 0.249 215 R C 0.412 176.697 176.300 -0.026 0.000 1.192 215 R CA -1.206 54.851 56.100 -0.071 0.000 1.035 215 R CB 1.044 31.307 30.300 -0.062 0.000 1.234 215 R HN 0.668 nan 8.270 nan 0.000 0.493 216 N N -0.059 118.632 118.700 -0.015 0.000 2.708 216 N HA -0.181 4.562 4.740 0.005 0.000 0.251 216 N C -1.138 174.379 175.510 0.011 0.000 1.123 216 N CA 0.425 53.478 53.050 0.006 0.000 0.739 216 N CB -0.872 37.623 38.487 0.013 0.000 1.113 216 N HN 0.365 nan 8.380 nan 0.000 0.561 217 L N 0.280 121.503 121.223 -0.001 0.000 2.436 217 L HA 0.291 4.634 4.340 0.005 0.000 0.265 217 L C 1.118 177.993 176.870 0.009 0.000 1.168 217 L CA -0.126 54.717 54.840 0.005 0.000 0.815 217 L CB 0.970 43.024 42.059 -0.009 0.000 1.109 217 L HN 0.340 nan 8.230 nan 0.000 0.462 218 S N -0.432 115.275 115.700 0.012 0.000 2.713 218 S HA 0.262 4.735 4.470 0.005 0.000 0.283 218 S C 0.943 175.545 174.600 0.002 0.000 1.161 218 S CA -0.554 57.651 58.200 0.008 0.000 0.999 218 S CB 1.541 64.746 63.200 0.009 0.000 1.039 218 S HN 0.638 nan 8.310 nan 0.000 0.548 219 T N 0.849 115.401 114.554 -0.003 0.000 2.699 219 T HA -0.186 4.167 4.350 0.005 0.000 0.268 219 T C 1.640 176.339 174.700 -0.002 0.000 1.036 219 T CA 1.803 63.899 62.100 -0.006 0.000 1.147 219 T CB -0.623 68.237 68.868 -0.013 0.000 0.862 219 T HN 0.846 nan 8.240 nan 0.000 0.446 220 E N 1.027 121.227 120.200 -0.001 0.000 2.118 220 E HA -0.131 4.222 4.350 0.005 0.000 0.195 220 E C 1.879 178.484 176.600 0.009 0.000 0.992 220 E CA 0.957 57.358 56.400 0.003 0.000 0.804 220 E CB -0.233 29.469 29.700 0.003 0.000 0.741 220 E HN 0.487 nan 8.360 nan 0.000 0.458 221 L N 0.804 122.034 121.223 0.012 0.000 2.599 221 L HA 0.029 4.372 4.340 0.005 0.000 0.230 221 L C 1.317 178.198 176.870 0.019 0.000 1.141 221 L CA -0.268 54.585 54.840 0.022 0.000 0.877 221 L CB 0.198 42.274 42.059 0.029 0.000 1.009 221 L HN 0.125 nan 8.230 nan 0.000 0.447 222 L N 0.754 121.981 121.223 0.007 0.000 2.873 222 L HA 0.195 4.538 4.340 0.005 0.000 0.236 222 L C -0.188 176.683 176.870 0.001 0.000 1.375 222 L CA 0.386 55.225 54.840 -0.001 0.000 1.239 222 L CB -0.587 41.468 42.059 -0.007 0.000 1.603 222 L HN -0.006 nan 8.230 nan 0.000 0.430 223 D N -0.268 120.138 120.400 0.010 0.000 2.278 223 D HA 0.074 4.717 4.640 0.005 0.000 0.245 223 D C 0.731 177.039 176.300 0.013 0.000 1.052 223 D CA -0.209 53.798 54.000 0.011 0.000 0.834 223 D CB 1.668 42.478 40.800 0.017 0.000 1.194 223 D HN 0.300 nan 8.370 nan 0.000 0.481 224 E N 2.528 122.732 120.200 0.005 0.000 2.051 224 E HA -0.188 4.165 4.350 0.005 0.000 0.192 224 E C 1.030 177.638 176.600 0.013 0.000 0.991 224 E CA 0.939 57.339 56.400 0.001 0.000 0.799 224 E CB 0.319 30.017 29.700 -0.005 0.000 0.748 224 E HN 0.442 nan 8.360 nan 0.000 0.449 225 N N 0.989 119.699 118.700 0.017 0.000 2.058 225 N HA -0.181 4.562 4.740 0.005 0.000 0.191 225 N C 1.986 177.522 175.510 0.043 0.000 1.037 225 N CA 0.715 53.781 53.050 0.025 0.000 0.848 225 N CB -0.642 37.856 38.487 0.018 0.000 1.021 225 N HN 0.138 nan 8.380 nan 0.000 0.422 226 L N 1.370 122.620 121.223 0.045 0.000 2.043 226 L HA -0.102 4.241 4.340 0.005 0.000 0.212 226 L C 1.981 178.917 176.870 0.110 0.000 1.075 226 L CA 1.404 56.281 54.840 0.062 0.000 0.752 226 L CB -0.648 41.441 42.059 0.051 0.000 0.891 226 L HN 0.129 nan 8.230 nan 0.000 0.432 227 L N -0.980 120.314 121.223 0.118 0.000 2.027 227 L HA -0.179 4.164 4.340 0.005 0.000 0.206 227 L C 2.786 179.806 176.870 0.250 0.000 1.074 227 L CA 1.542 56.504 54.840 0.204 0.000 0.745 227 L CB -0.614 41.485 42.059 0.066 0.000 0.898 227 L HN 0.290 nan 8.230 nan 0.000 0.433 228 R N 0.646 121.219 120.500 0.122 0.000 2.097 228 R HA -0.249 4.094 4.340 0.005 0.000 0.236 228 R C 2.196 178.580 176.300 0.140 0.000 1.135 228 R CA 2.159 58.321 56.100 0.104 0.000 0.934 228 R CB -0.191 30.136 30.300 0.043 0.000 0.846 228 R HN 0.323 nan 8.270 nan 0.000 0.431 229 E N -0.398 119.863 120.200 0.101 0.000 2.070 229 E HA -0.184 4.169 4.350 0.005 0.000 0.197 229 E C 2.005 178.650 176.600 0.076 0.000 1.004 229 E CA 1.968 58.410 56.400 0.070 0.000 0.805 229 E CB -0.016 29.711 29.700 0.045 0.000 0.744 229 E HN 0.289 nan 8.360 nan 0.000 0.451 230 S N -0.785 114.994 115.700 0.132 0.000 2.447 230 S HA -0.046 4.426 4.470 0.005 0.000 0.233 230 S C 1.137 175.726 174.600 -0.018 0.000 1.006 230 S CA 0.783 59.018 58.200 0.058 0.000 0.957 230 S CB 0.029 63.298 63.200 0.116 0.000 0.773 230 S HN 0.204 nan 8.310 nan 0.000 0.507 231 F N 0.919 120.984 119.950 0.192 0.000 2.711 231 F HA 0.188 4.718 4.527 0.005 0.000 0.296 231 F C 2.058 178.088 175.800 0.384 0.000 1.096 231 F CA -0.124 58.128 58.000 0.420 0.000 1.280 231 F CB -0.026 39.222 39.000 0.413 0.000 1.060 231 F HN 0.160 nan 8.300 nan 0.000 0.608 232 E N 0.248 120.644 120.200 0.328 0.000 2.267 232 E HA -0.144 4.209 4.350 0.005 0.000 0.197 232 E C 2.267 178.963 176.600 0.161 0.000 0.998 232 E CA 1.254 57.797 56.400 0.239 0.000 0.830 232 E CB -0.732 29.043 29.700 0.125 0.000 0.751 232 E HN 0.386 nan 8.360 nan 0.000 0.491 233 G N 0.547 109.328 108.800 -0.031 0.000 2.479 233 G HA2 -0.220 3.743 3.960 0.005 0.000 0.220 233 G HA3 -0.220 3.743 3.960 0.005 0.000 0.220 233 G C 0.963 175.807 174.900 -0.094 0.000 1.115 233 G CA 0.556 45.544 45.100 -0.187 0.000 0.757 233 G HN 0.278 nan 8.290 nan 0.000 0.560 234 F N 0.771 120.844 119.950 0.205 0.000 2.615 234 F HA 0.390 4.920 4.527 0.005 0.000 0.297 234 F C 1.573 177.382 175.800 0.016 0.000 1.124 234 F CA 0.558 58.588 58.000 0.048 0.000 1.451 234 F CB 0.256 39.154 39.000 -0.170 0.000 1.103 234 F HN 0.346 nan 8.300 nan 0.000 0.569 235 G N -1.080 107.958 108.800 0.396 0.000 2.347 235 G HA2 0.080 4.043 3.960 0.005 0.000 0.321 235 G HA3 0.080 4.043 3.960 0.005 0.000 0.321 235 G C -0.971 174.183 174.900 0.423 0.000 1.412 235 G CA -1.221 44.089 45.100 0.350 0.000 0.990 235 G HN -0.156 nan 8.290 nan 0.000 0.637 236 S N -0.318 115.555 115.700 0.289 0.000 2.626 236 S HA 0.189 4.662 4.470 0.005 0.000 0.303 236 S C 0.836 175.532 174.600 0.160 0.000 1.256 236 S CA 0.243 58.561 58.200 0.196 0.000 1.069 236 S CB -0.177 63.104 63.200 0.135 0.000 0.807 236 S HN 0.497 nan 8.310 nan 0.000 0.500 237 I N 2.979 123.554 120.570 0.009 0.000 2.365 237 I HA 0.192 4.365 4.170 0.005 0.000 0.291 237 I C 1.417 177.464 176.117 -0.117 0.000 1.004 237 I CA -0.111 61.063 61.300 -0.209 0.000 1.311 237 I CB 1.271 39.099 38.000 -0.287 0.000 1.401 237 I HN 0.730 nan 8.210 nan 0.000 0.491 238 E N 5.314 125.434 120.200 -0.133 0.000 2.127 238 E HA 0.084 4.437 4.350 0.005 0.000 0.191 238 E C 0.315 176.867 176.600 -0.080 0.000 0.964 238 E CA 0.493 56.852 56.400 -0.068 0.000 0.832 238 E CB 0.635 30.313 29.700 -0.037 0.000 0.790 238 E HN 0.509 nan 8.360 nan 0.000 0.465 239 K N 0.589 120.917 120.400 -0.119 0.000 2.571 239 K HA 0.310 4.633 4.320 0.005 0.000 0.252 239 K C -1.789 174.740 176.600 -0.118 0.000 0.956 239 K CA -0.405 55.828 56.287 -0.091 0.000 0.822 239 K CB 1.198 33.662 32.500 -0.060 0.000 1.286 239 K HN -0.015 nan 8.250 nan 0.000 0.439 240 I N 3.085 123.599 120.570 -0.094 0.000 2.354 240 I HA 0.310 4.483 4.170 0.005 0.000 0.292 240 I C -0.543 175.553 176.117 -0.034 0.000 0.989 240 I CA -0.954 60.293 61.300 -0.088 0.000 1.188 240 I CB 1.670 39.615 38.000 -0.093 0.000 1.342 240 I HN 0.492 nan 8.210 nan 0.000 0.457 241 N N 8.077 126.780 118.700 0.006 0.000 2.491 241 N HA 0.466 5.209 4.740 0.005 0.000 0.274 241 N C -1.404 174.154 175.510 0.080 0.000 1.023 241 N CA -0.391 52.690 53.050 0.050 0.000 0.902 241 N CB 1.129 39.661 38.487 0.076 0.000 1.267 241 N HN 0.498 nan 8.380 nan 0.000 0.503 242 I N 4.039 124.634 120.570 0.042 0.000 2.359 242 I HA 0.340 4.513 4.170 0.005 0.000 0.284 242 I C -1.910 174.234 176.117 0.046 0.000 1.018 242 I CA -1.979 59.339 61.300 0.030 0.000 1.173 242 I CB 1.472 39.471 38.000 -0.001 0.000 1.326 242 I HN 0.312 nan 8.210 nan 0.000 0.462 243 P HA 0.071 nan 4.420 nan 0.000 0.262 243 P C 0.035 177.358 177.300 0.038 0.000 1.199 243 P CA -0.072 63.072 63.100 0.073 0.000 0.763 243 P CB 0.505 32.270 31.700 0.108 0.000 0.790 244 A N 3.846 126.683 122.820 0.029 0.000 2.536 244 A HA 0.398 4.721 4.320 0.005 0.000 0.234 244 A C 1.403 178.997 177.584 0.017 0.000 1.076 244 A CA 0.317 52.365 52.037 0.018 0.000 0.769 244 A CB -0.893 18.116 19.000 0.013 0.000 1.020 244 A HN 0.883 nan 8.150 nan 0.000 0.508 245 G N 0.658 109.464 108.800 0.011 0.000 2.357 245 G HA2 -0.256 3.707 3.960 0.005 0.000 0.282 245 G HA3 -0.256 3.707 3.960 0.005 0.000 0.282 245 G C 0.377 175.284 174.900 0.012 0.000 0.910 245 G CA 0.876 45.982 45.100 0.009 0.000 1.267 245 G HN 0.844 nan 8.290 nan 0.000 0.476 246 Q N -0.950 118.856 119.800 0.010 0.000 2.392 246 Q HA 0.058 4.401 4.340 0.005 0.000 0.203 246 Q C 1.639 177.643 176.000 0.006 0.000 0.917 246 Q CA 0.454 56.264 55.803 0.011 0.000 0.939 246 Q CB 0.372 29.114 28.738 0.007 0.000 1.063 246 Q HN 0.724 nan 8.270 nan 0.000 0.516 252 N N 0.945 119.714 118.700 0.115 0.000 2.693 252 N HA -0.269 4.473 4.740 0.005 0.000 0.249 252 N C -0.094 175.455 175.510 0.066 0.000 1.119 252 N CA 1.029 54.123 53.050 0.074 0.000 0.717 252 N CB -1.035 37.496 38.487 0.073 0.000 1.071 252 N HN 0.418 nan 8.380 nan 0.000 0.555 253 N N 0.459 119.201 118.700 0.071 0.000 2.914 253 N HA 0.246 4.989 4.740 0.005 0.000 0.304 253 N C -0.809 174.710 175.510 0.015 0.000 1.727 253 N CA -0.272 52.801 53.050 0.039 0.000 0.986 253 N CB 0.120 38.632 38.487 0.042 0.000 1.297 253 N HN 0.166 nan 8.380 nan 0.000 0.490 254 C N 0.273 119.573 119.300 0.001 0.000 2.443 254 C HA 0.714 5.177 4.460 0.005 0.000 0.369 254 C C 0.855 175.807 174.990 -0.062 0.000 1.241 254 C CA -0.964 58.041 59.018 -0.023 0.000 2.413 254 C CB -0.430 27.299 27.740 -0.018 0.000 2.451 254 C HN 0.738 nan 8.230 nan 0.000 0.595 255 C N 0.481 119.719 119.300 -0.105 0.000 3.080 255 C HA 1.026 5.489 4.460 0.005 0.000 0.307 255 C C -0.441 174.395 174.990 -0.256 0.000 1.311 255 C CA -0.509 58.380 59.018 -0.215 0.000 1.533 255 C CB 0.709 28.269 27.740 -0.301 0.000 1.970 255 C HN 1.304 nan 8.230 nan 0.000 0.467 256 A N 0.550 123.132 122.820 -0.397 0.000 2.574 256 A HA 0.896 5.219 4.320 0.005 0.000 0.297 256 A C -1.391 175.880 177.584 -0.521 0.000 1.062 256 A CA -0.375 51.463 52.037 -0.332 0.000 0.686 256 A CB 0.818 19.706 19.000 -0.188 0.000 1.285 256 A HN 0.821 nan 8.150 nan 0.000 0.403 260 F N 1.738 121.687 119.950 -0.001 0.000 2.371 260 F HA 0.413 4.942 4.527 0.004 0.000 0.329 260 F C 1.757 177.562 175.800 0.009 0.000 1.107 260 F CA -0.062 57.944 58.000 0.010 0.000 1.137 260 F CB 1.075 40.079 39.000 0.006 0.000 1.214 260 F HN 0.616 nan 8.300 nan 0.000 0.536 261 E N 0.423 120.740 120.200 0.194 0.000 2.110 261 E HA -0.199 4.153 4.350 0.005 0.000 0.193 261 E C -0.105 176.559 176.600 0.108 0.000 0.988 261 E CA 1.277 57.746 56.400 0.115 0.000 0.804 261 E CB -0.079 29.679 29.700 0.096 0.000 0.745 261 E HN 0.645 nan 8.360 nan 0.000 0.458 262 N N -1.603 117.173 118.700 0.126 0.000 2.509 262 N HA 0.130 4.873 4.740 0.005 0.000 0.280 262 N C -0.088 175.450 175.510 0.047 0.000 1.306 262 N CA -0.733 52.361 53.050 0.073 0.000 0.782 262 N CB 0.998 39.515 38.487 0.050 0.000 1.493 262 N HN -0.300 nan 8.380 nan 0.000 0.498 263 K N -0.547 119.869 120.400 0.026 0.000 2.103 263 K HA -0.069 4.254 4.320 0.005 0.000 0.204 263 K C 0.177 176.732 176.600 -0.076 0.000 1.052 263 K CA 1.170 57.458 56.287 0.002 0.000 0.945 263 K CB -0.179 32.340 32.500 0.033 0.000 0.722 263 K HN 0.503 nan 8.250 nan 0.000 0.443 264 D N 1.060 121.414 120.400 -0.076 0.000 2.133 264 D HA -0.128 4.515 4.640 0.005 0.000 0.195 264 D C 1.938 177.912 176.300 -0.543 0.000 0.997 264 D CA 1.265 55.129 54.000 -0.227 0.000 0.840 264 D CB -0.140 40.563 40.800 -0.161 0.000 0.947 264 D HN 0.015 nan 8.370 nan 0.000 0.452 265 S N 0.191 115.620 115.700 -0.450 0.000 2.356 265 S HA -0.145 4.328 4.470 0.005 0.000 0.223 265 S C 2.134 176.125 174.600 -1.016 0.000 1.032 265 S CA 1.125 58.932 58.200 -0.655 0.000 1.005 265 S CB -0.434 62.569 63.200 -0.328 0.000 0.867 265 S HN 0.389 nan 8.310 nan 0.000 0.449 266 A N 2.210 124.559 122.820 -0.786 0.000 1.903 266 A HA -0.214 4.109 4.320 0.005 0.000 0.219 266 A C 2.061 179.381 177.584 -0.441 0.000 1.191 266 A CA 1.653 53.336 52.037 -0.590 0.000 0.638 266 A CB -0.640 18.286 19.000 -0.123 0.000 0.823 266 A HN 0.414 nan 8.150 nan 0.000 0.451 267 E N -0.312 119.697 120.200 -0.319 0.000 2.118 267 E HA -0.189 4.164 4.350 0.005 0.000 0.195 267 E C 2.207 178.629 176.600 -0.297 0.000 0.992 267 E CA 1.116 57.421 56.400 -0.159 0.000 0.804 267 E CB -0.336 29.427 29.700 0.105 0.000 0.741 267 E HN 0.643 nan 8.360 nan 0.000 0.458 268 R N 0.397 120.495 120.500 -0.671 0.000 2.073 268 R HA 0.013 4.356 4.340 0.005 0.000 0.229 268 R C 2.360 178.158 176.300 -0.836 0.000 1.120 268 R CA 0.997 56.656 56.100 -0.735 0.000 0.967 268 R CB -0.300 29.485 30.300 -0.859 0.000 0.862 268 R HN 0.089 nan 8.270 nan 0.000 0.436 269 A N 1.413 123.606 122.820 -1.045 0.000 2.076 269 A HA -0.126 4.197 4.320 0.005 0.000 0.220 269 A C 2.106 179.347 177.584 -0.572 0.000 1.160 269 A CA 1.056 52.380 52.037 -1.189 0.000 0.653 269 A CB -0.566 18.115 19.000 -0.532 0.000 0.801 269 A HN 0.203 nan 8.150 nan 0.000 0.455 270 L N -0.550 120.464 121.223 -0.347 0.000 2.189 270 L HA -0.218 4.125 4.340 0.005 0.000 0.214 270 L C 1.618 178.405 176.870 -0.138 0.000 1.097 270 L CA 0.621 55.367 54.840 -0.157 0.000 0.764 270 L CB -0.765 41.244 42.059 -0.083 0.000 0.900 270 L HN 0.563 nan 8.230 nan 0.000 0.436 274 R N 0.104 120.614 120.500 0.017 0.000 3.423 274 R HA -0.132 4.211 4.340 0.005 0.000 0.271 274 R C -1.158 175.149 176.300 0.012 0.000 1.093 274 R CA 1.240 57.347 56.100 0.012 0.000 0.730 274 R CB -2.330 27.974 30.300 0.007 0.000 1.190 274 R HN 0.735 nan 8.270 nan 0.000 0.437 275 S N -0.712 114.998 115.700 0.017 0.000 2.548 275 S HA 0.559 5.032 4.470 0.005 0.000 0.286 275 S C -0.324 174.286 174.600 0.016 0.000 1.098 275 S CA -1.188 57.020 58.200 0.013 0.000 0.930 275 S CB 2.435 65.640 63.200 0.009 0.000 1.070 275 S HN 0.202 nan 8.310 nan 0.000 0.480 276 L N 2.861 124.091 121.223 0.011 0.000 2.456 276 L HA 0.533 4.876 4.340 0.005 0.000 0.277 276 L C -0.960 175.918 176.870 0.014 0.000 1.124 276 L CA -0.165 54.682 54.840 0.012 0.000 0.880 276 L CB 0.210 42.273 42.059 0.006 0.000 1.192 276 L HN 0.753 nan 8.230 nan 0.000 0.463 277 L N 7.031 128.269 121.223 0.025 0.000 2.294 277 L HA 0.700 5.043 4.340 0.005 0.000 0.283 277 L C 0.861 177.749 176.870 0.029 0.000 1.015 277 L CA 0.929 55.788 54.840 0.032 0.000 0.831 277 L CB 0.627 42.723 42.059 0.061 0.000 1.217 277 L HN 0.861 nan 8.230 nan 0.000 0.420 278 G N 4.637 113.450 108.800 0.022 0.000 3.581 278 G HA2 -0.441 3.522 3.960 0.005 0.000 0.336 278 G HA3 -0.441 3.522 3.960 0.005 0.000 0.336 278 G C 0.533 175.442 174.900 0.014 0.000 1.259 278 G CA 0.794 45.904 45.100 0.018 0.000 1.001 278 G HN 1.141 nan 8.290 nan 0.000 0.662 279 N N 0.280 118.990 118.700 0.016 0.000 2.301 279 N HA 0.262 5.005 4.740 0.005 0.000 0.247 279 N C 0.221 175.740 175.510 0.015 0.000 1.347 279 N CA 0.046 53.104 53.050 0.013 0.000 0.844 279 N CB 0.495 38.988 38.487 0.010 0.000 1.332 279 N HN 0.750 nan 8.380 nan 0.000 0.494 280 R N -0.018 120.494 120.500 0.019 0.000 2.740 280 R HA 0.278 4.621 4.340 0.005 0.000 0.273 280 R C -1.166 175.148 176.300 0.023 0.000 0.998 280 R CA -0.643 55.470 56.100 0.021 0.000 0.900 280 R CB 2.353 32.668 30.300 0.024 0.000 1.223 280 R HN 0.178 nan 8.270 nan 0.000 0.466 281 E N 3.903 124.115 120.200 0.021 0.000 2.180 281 E HA 0.145 4.498 4.350 0.005 0.000 0.283 281 E C -0.158 176.459 176.600 0.027 0.000 1.061 281 E CA -0.299 56.113 56.400 0.021 0.000 0.861 281 E CB 0.544 30.254 29.700 0.016 0.000 1.056 281 E HN 0.388 nan 8.360 nan 0.000 0.407 282 I N 1.230 121.822 120.570 0.037 0.000 2.677 282 I HA 0.440 4.613 4.170 0.005 0.000 0.305 282 I C -0.048 176.092 176.117 0.038 0.000 0.988 282 I CA -0.769 60.557 61.300 0.045 0.000 1.260 282 I CB 1.722 39.770 38.000 0.081 0.000 1.410 282 I HN 0.317 nan 8.210 nan 0.000 0.523 283 S N 3.928 119.645 115.700 0.028 0.000 2.482 283 S HA 0.786 5.259 4.470 0.005 0.000 0.303 283 S C -0.786 173.828 174.600 0.024 0.000 1.091 283 S CA -0.566 57.647 58.200 0.021 0.000 1.057 283 S CB 1.793 64.997 63.200 0.007 0.000 1.031 283 S HN 0.592 nan 8.310 nan 0.000 0.485 284 V N 3.001 122.933 119.914 0.030 0.000 2.577 284 V HA 0.837 4.960 4.120 0.005 0.000 0.303 284 V C -0.323 175.780 176.094 0.015 0.000 1.042 284 V CA -0.408 61.913 62.300 0.035 0.000 0.872 284 V CB 1.487 33.363 31.823 0.089 0.000 0.998 284 V HN 1.220 nan 8.190 nan 0.000 0.423 285 S N 3.967 119.674 115.700 0.012 0.000 2.596 285 S HA 0.708 5.181 4.470 0.005 0.000 0.270 285 S C -0.926 173.693 174.600 0.032 0.000 1.155 285 S CA -0.982 57.228 58.200 0.017 0.000 0.827 285 S CB 1.409 64.619 63.200 0.018 0.000 1.130 285 S HN 0.499 nan 8.310 nan 0.000 0.467 286 L N 1.776 123.018 121.223 0.032 0.000 2.525 286 L HA 0.341 4.684 4.340 0.005 0.000 0.278 286 L C 1.130 178.043 176.870 0.072 0.000 1.218 286 L CA -0.186 54.683 54.840 0.047 0.000 0.878 286 L CB 0.146 42.225 42.059 0.034 0.000 1.127 286 L HN 1.016 nan 8.230 nan 0.000 0.492 287 A N 3.427 126.309 122.820 0.103 0.000 2.425 287 A HA 0.148 4.471 4.320 0.005 0.000 0.242 287 A C -0.039 177.593 177.584 0.079 0.000 1.077 287 A CA -0.610 51.514 52.037 0.145 0.000 0.781 287 A CB 0.127 19.233 19.000 0.177 0.000 1.020 287 A HN 0.711 nan 8.150 nan 0.000 0.494 288 D N 0.739 121.185 120.400 0.076 0.000 2.378 288 D HA 0.248 4.891 4.640 0.005 0.000 0.238 288 D C 0.285 176.588 176.300 0.004 0.000 1.180 288 D CA 0.566 54.587 54.000 0.035 0.000 0.895 288 D CB 0.589 41.410 40.800 0.035 0.000 1.192 288 D HN 0.530 nan 8.370 nan 0.000 0.438 289 K N 0.892 121.291 120.400 -0.002 0.000 2.183 289 K HA 0.303 4.626 4.320 0.005 0.000 0.274 289 K C -0.177 176.407 176.600 -0.027 0.000 1.009 289 K CA -1.067 55.210 56.287 -0.016 0.000 0.888 289 K CB 1.265 33.760 32.500 -0.007 0.000 1.078 289 K HN 0.011 nan 8.250 nan 0.000 0.459 290 K N 3.098 123.472 120.400 -0.044 0.000 2.511 290 K HA 0.062 4.385 4.320 0.005 0.000 0.280 290 K C -1.811 174.771 176.600 -0.030 0.000 1.008 290 K CA -0.821 55.438 56.287 -0.047 0.000 1.050 290 K CB -0.569 31.896 32.500 -0.058 0.000 0.889 290 K HN 0.585 nan 8.250 nan 0.000 0.484 291 P HA 0.000 nan 4.420 nan 0.000 0.216 291 P CA 0.000 63.090 63.100 -0.018 0.000 0.800 291 P CB 0.000 31.691 31.700 -0.015 0.000 0.726