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 3kls_1_Y DATA FIRST_RESID 40 DATA SEQUENCE LHDIRDLHRY YSSESFEYSN VSGKVENYNG SNVVRFNPKD QNHQLFLLGK DATA SEQUENCE DKEQYKEGLQ GQNVFVVQEL IDPNGRLSTV GGVTKKNNKT SETNTPLFVN DATA SEQUENCE KVNGEDLDAS IDSFLIQKEE ISLKELDFKI RQQLVNNYGL YKGTSKYGKI DATA SEQUENCE IINLKDENKV EIDLGDKLQF ERMGDVLNSK DIRGISVTIN Q 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 40 L HA 0.000 nan 4.340 nan 0.000 0.249 40 L C 0.000 176.889 176.870 0.031 0.000 1.165 40 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 40 L CB 0.000 41.972 42.059 -0.145 0.000 0.961 41 H N 1.504 120.567 119.070 -0.012 0.000 3.852 41 H HA 0.046 4.602 4.556 -0.000 0.000 0.267 41 H C -0.578 174.756 175.328 0.010 0.000 0.661 41 H CA 1.251 57.311 56.048 0.020 0.000 0.773 41 H CB -0.639 29.156 29.762 0.056 0.000 1.294 41 H HN 0.358 nan 8.280 nan 0.000 0.301 42 D N 0.969 121.430 120.400 0.102 0.000 3.133 42 D HA 0.017 4.657 4.640 -0.000 0.000 0.282 42 D C -0.101 176.195 176.300 -0.007 0.000 1.059 42 D CA -0.133 53.901 54.000 0.057 0.000 0.721 42 D CB 0.531 41.353 40.800 0.037 0.000 1.558 42 D HN 0.461 nan 8.370 nan 0.000 0.467 43 I N 1.908 122.481 120.570 0.005 0.000 2.731 43 I HA 0.082 4.252 4.170 -0.000 0.000 0.260 43 I C 2.323 178.434 176.117 -0.011 0.000 1.138 43 I CA 0.194 61.489 61.300 -0.009 0.000 1.461 43 I CB 0.116 38.138 38.000 0.036 0.000 1.128 43 I HN 0.311 nan 8.210 nan 0.000 0.438 44 R N 0.932 121.440 120.500 0.014 0.000 2.083 44 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 44 R C 1.818 178.135 176.300 0.029 0.000 1.137 44 R CA 2.252 58.365 56.100 0.021 0.000 0.951 44 R CB -0.239 30.069 30.300 0.013 0.000 0.851 44 R HN 0.395 nan 8.270 nan 0.000 0.434 45 D N 0.386 120.808 120.400 0.036 0.000 2.097 45 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 45 D C 1.825 178.211 176.300 0.142 0.000 0.984 45 D CA 1.068 55.163 54.000 0.159 0.000 0.826 45 D CB -0.204 40.721 40.800 0.208 0.000 0.973 45 D HN 0.214 nan 8.370 nan 0.000 0.460 46 L N -0.156 120.939 121.223 -0.212 0.000 2.450 46 L HA -0.132 4.208 4.340 -0.000 0.000 0.224 46 L C 2.032 178.617 176.870 -0.474 0.000 1.149 46 L CA 0.878 55.361 54.840 -0.594 0.000 0.816 46 L CB -0.532 40.716 42.059 -1.352 0.000 0.932 46 L HN 0.173 nan 8.230 nan 0.000 0.449 47 H N -0.062 118.867 119.070 -0.235 0.000 2.551 47 H HA 0.083 4.639 4.556 -0.000 0.000 0.266 47 H C 2.224 177.591 175.328 0.065 0.000 0.964 47 H CA 0.316 56.395 56.048 0.052 0.000 1.180 47 H CB 0.408 30.224 29.762 0.090 0.000 1.408 47 H HN 0.176 nan 8.280 nan 0.000 0.563 48 R N -1.160 119.453 120.500 0.189 0.000 2.195 48 R HA 0.024 4.364 4.340 -0.000 0.000 0.197 48 R C 1.155 177.444 176.300 -0.019 0.000 0.990 48 R CA 0.515 56.642 56.100 0.045 0.000 1.048 48 R CB 0.076 30.307 30.300 -0.115 0.000 0.997 48 R HN 0.340 nan 8.270 nan 0.000 0.502 49 Y N -1.033 119.248 120.300 -0.031 0.000 2.286 49 Y HA -0.087 4.463 4.550 -0.000 0.000 0.293 49 Y C 1.438 177.371 175.900 0.056 0.000 1.124 49 Y CA 0.857 58.921 58.100 -0.060 0.000 1.178 49 Y CB 0.091 38.406 38.460 -0.240 0.000 1.010 49 Y HN -0.026 nan 8.280 nan 0.000 0.536 50 Y N -0.512 119.919 120.300 0.218 0.000 2.490 50 Y HA -0.008 4.542 4.550 -0.000 0.000 0.281 50 Y C 2.136 177.958 175.900 -0.130 0.000 1.174 50 Y CA 0.054 58.130 58.100 -0.040 0.000 1.295 50 Y CB -0.401 38.027 38.460 -0.053 0.000 1.062 50 Y HN 0.084 nan 8.280 nan 0.000 0.522 51 S N -1.820 113.995 115.700 0.191 0.000 2.575 51 S HA 0.061 4.531 4.470 -0.000 0.000 0.215 51 S C 1.030 175.742 174.600 0.187 0.000 0.966 51 S CA -0.073 58.218 58.200 0.152 0.000 0.911 51 S CB -0.591 62.720 63.200 0.185 0.000 0.780 51 S HN 0.239 nan 8.310 nan 0.000 0.514 52 S N 1.762 117.624 115.700 0.270 0.000 2.598 52 S HA 0.199 4.669 4.470 -0.000 0.000 0.256 52 S C -0.051 174.725 174.600 0.293 0.000 1.350 52 S CA -0.481 57.874 58.200 0.257 0.000 0.984 52 S CB 0.074 63.434 63.200 0.267 0.000 0.930 52 S HN 0.234 nan 8.310 nan 0.000 0.577 53 E N 1.517 121.820 120.200 0.171 0.000 2.052 53 E HA 0.239 4.589 4.350 -0.000 0.000 0.283 53 E C 0.054 176.695 176.600 0.069 0.000 1.071 53 E CA 0.027 56.505 56.400 0.130 0.000 0.851 53 E CB 1.136 30.877 29.700 0.069 0.000 1.066 53 E HN 0.595 nan 8.360 nan 0.000 0.396 54 S N 3.512 119.259 115.700 0.079 0.000 2.603 54 S HA 0.518 4.988 4.470 -0.000 0.000 0.268 54 S C -0.546 173.990 174.600 -0.108 0.000 1.317 54 S CA -0.368 57.705 58.200 -0.211 0.000 1.012 54 S CB 0.416 63.512 63.200 -0.174 0.000 0.926 54 S HN 0.397 nan 8.310 nan 0.000 0.539 55 F N 1.067 120.711 119.950 -0.510 0.000 2.686 55 F HA 0.617 5.144 4.527 -0.000 0.000 0.311 55 F C -0.916 174.653 175.800 -0.384 0.000 1.128 55 F CA -0.620 57.176 58.000 -0.339 0.000 0.946 55 F CB 1.655 40.494 39.000 -0.269 0.000 1.336 55 F HN 0.631 nan 8.300 nan 0.000 0.457 56 E N 3.031 122.697 120.200 -0.889 0.000 2.366 56 E HA 0.298 4.648 4.350 -0.000 0.000 0.278 56 E C -2.196 174.098 176.600 -0.510 0.000 0.923 56 E CA -0.356 55.784 56.400 -0.433 0.000 0.761 56 E CB 2.548 32.159 29.700 -0.149 0.000 1.231 56 E HN 0.788 nan 8.360 nan 0.000 0.443 57 Y N 0.762 120.925 120.300 -0.228 0.000 2.615 57 Y HA 0.516 5.066 4.550 -0.000 0.000 0.341 57 Y C -0.434 175.388 175.900 -0.130 0.000 1.089 57 Y CA -0.464 57.547 58.100 -0.147 0.000 1.049 57 Y CB 2.098 40.551 38.460 -0.012 0.000 1.296 57 Y HN 0.714 nan 8.280 nan 0.000 0.470 58 S N 0.650 116.542 115.700 0.320 0.000 2.688 58 S HA 0.353 4.823 4.470 -0.000 0.000 0.275 58 S C -0.813 173.722 174.600 -0.109 0.000 1.175 58 S CA -0.547 57.658 58.200 0.008 0.000 0.818 58 S CB 1.852 65.077 63.200 0.041 0.000 1.157 58 S HN 0.947 nan 8.310 nan 0.000 0.482 59 N N -1.147 117.490 118.700 -0.105 0.000 2.778 59 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 59 N C 0.080 175.476 175.510 -0.191 0.000 1.069 59 N CA 1.044 54.038 53.050 -0.093 0.000 0.831 59 N CB -1.613 36.864 38.487 -0.016 0.000 1.142 59 N HN 1.127 nan 8.380 nan 0.000 0.573 60 V N -0.897 118.770 119.914 -0.412 0.000 2.353 60 V HA 0.592 4.712 4.120 -0.000 0.000 0.264 60 V C 0.479 176.449 176.094 -0.206 0.000 1.049 60 V CA -0.427 61.430 62.300 -0.737 0.000 0.896 60 V CB 1.701 32.421 31.823 -1.839 0.000 1.025 60 V HN 0.197 nan 8.190 nan 0.000 0.475 61 S N 3.982 119.895 115.700 0.355 0.000 2.454 61 S HA 0.917 5.387 4.470 -0.000 0.000 0.306 61 S C 0.138 174.986 174.600 0.414 0.000 1.100 61 S CA 0.313 58.716 58.200 0.337 0.000 1.087 61 S CB 1.131 64.421 63.200 0.149 0.000 1.019 61 S HN 1.476 nan 8.310 nan 0.000 0.480 62 G N 2.491 111.436 108.800 0.243 0.000 2.766 62 G HA2 0.690 4.650 3.960 -0.000 0.000 0.288 62 G HA3 0.690 4.650 3.960 -0.000 0.000 0.288 62 G C -1.910 173.002 174.900 0.020 0.000 1.408 62 G CA -1.028 44.084 45.100 0.021 0.000 0.852 62 G HN 0.806 nan 8.290 nan 0.000 0.487 63 K N -0.157 120.225 120.400 -0.030 0.000 2.545 63 K HA 0.613 4.932 4.320 -0.000 0.000 0.252 63 K C -0.439 176.155 176.600 -0.011 0.000 0.948 63 K CA -0.756 55.527 56.287 -0.006 0.000 0.827 63 K CB 2.333 34.824 32.500 -0.016 0.000 1.128 63 K HN 0.538 nan 8.250 nan 0.000 0.429 64 V N 2.868 122.790 119.914 0.013 0.000 2.975 64 V HA -0.093 4.027 4.120 -0.000 0.000 0.300 64 V C -0.832 175.257 176.094 -0.009 0.000 1.186 64 V CA 1.028 63.333 62.300 0.009 0.000 1.311 64 V CB 0.052 31.892 31.823 0.029 0.000 0.917 64 V HN 1.020 nan 8.190 nan 0.000 0.512 65 E N 5.171 125.360 120.200 -0.018 0.000 2.304 65 E HA 0.363 4.713 4.350 -0.000 0.000 0.277 65 E C -1.304 175.286 176.600 -0.017 0.000 0.898 65 E CA -1.056 55.333 56.400 -0.017 0.000 0.764 65 E CB 0.617 30.304 29.700 -0.021 0.000 1.216 65 E HN 0.724 nan 8.360 nan 0.000 0.419 66 N N 2.898 121.593 118.700 -0.009 0.000 2.406 66 N HA 0.044 4.784 4.740 -0.000 0.000 0.251 66 N C 0.457 175.969 175.510 0.002 0.000 1.069 66 N CA -0.521 52.522 53.050 -0.012 0.000 0.947 66 N CB 0.767 39.239 38.487 -0.025 0.000 1.111 66 N HN 0.612 nan 8.380 nan 0.000 0.497 67 Y N 4.660 124.914 120.300 -0.076 0.000 2.034 67 Y HA -0.289 4.261 4.550 -0.000 0.000 0.269 67 Y C 1.273 177.170 175.900 -0.005 0.000 1.125 67 Y CA 2.276 60.347 58.100 -0.049 0.000 1.097 67 Y CB -0.429 37.986 38.460 -0.076 0.000 0.978 67 Y HN 0.611 nan 8.280 nan 0.000 0.480 68 N N -0.798 117.192 118.700 -1.183 0.000 2.683 68 N HA 0.168 4.908 4.740 -0.000 0.000 0.220 68 N C 2.077 177.383 175.510 -0.340 0.000 1.163 68 N CA 0.944 53.510 53.050 -0.806 0.000 1.149 68 N CB -1.289 36.583 38.487 -1.026 0.000 1.495 68 N HN 0.420 nan 8.380 nan 0.000 0.550 69 G N -0.575 108.079 108.800 -0.243 0.000 2.514 69 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 69 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 69 G C 0.925 175.801 174.900 -0.040 0.000 1.198 69 G CA 1.746 46.794 45.100 -0.088 0.000 0.780 69 G HN 0.522 nan 8.290 nan 0.000 0.565 70 S N -1.807 113.887 115.700 -0.010 0.000 2.551 70 S HA 0.242 4.712 4.470 -0.000 0.000 0.276 70 S C -0.221 174.393 174.600 0.023 0.000 1.051 70 S CA -0.353 57.856 58.200 0.016 0.000 1.377 70 S CB 0.604 63.832 63.200 0.046 0.000 1.208 70 S HN 0.368 nan 8.310 nan 0.000 0.656 71 N N -0.274 118.440 118.700 0.024 0.000 3.348 71 N HA 0.618 5.358 4.740 -0.000 0.000 0.233 71 N C -2.058 173.420 175.510 -0.054 0.000 1.440 71 N CA -0.118 52.937 53.050 0.009 0.000 0.887 71 N CB 1.851 40.361 38.487 0.039 0.000 1.410 71 N HN -0.018 nan 8.380 nan 0.000 0.502 72 V N 0.149 119.984 119.914 -0.131 0.000 2.934 72 V HA 0.398 4.518 4.120 -0.000 0.000 0.256 72 V C -1.192 174.788 176.094 -0.190 0.000 1.791 72 V CA -0.692 61.406 62.300 -0.337 0.000 0.927 72 V CB 1.640 33.230 31.823 -0.389 0.000 1.354 72 V HN 0.463 nan 8.190 nan 0.000 0.455 73 V N 3.566 123.366 119.914 -0.190 0.000 3.105 73 V HA 0.890 5.009 4.120 -0.000 0.000 0.311 73 V C -0.658 175.419 176.094 -0.029 0.000 1.287 73 V CA -0.713 61.551 62.300 -0.059 0.000 1.066 73 V CB 2.603 34.440 31.823 0.023 0.000 1.105 73 V HN 1.099 nan 8.190 nan 0.000 0.462 74 R N 0.077 120.584 120.500 0.012 0.000 2.709 74 R HA 0.718 5.058 4.340 -0.000 0.000 0.270 74 R C -2.527 173.781 176.300 0.014 0.000 1.038 74 R CA -0.593 55.528 56.100 0.036 0.000 0.872 74 R CB 1.599 31.876 30.300 -0.039 0.000 1.259 74 R HN 0.464 nan 8.270 nan 0.000 0.473 75 F N 0.376 120.352 119.950 0.044 0.000 2.672 75 F HA 0.326 4.853 4.527 -0.000 0.000 0.311 75 F C -0.857 174.985 175.800 0.070 0.000 1.113 75 F CA -0.781 57.239 58.000 0.034 0.000 0.996 75 F CB 2.599 41.602 39.000 0.005 0.000 1.286 75 F HN 0.597 nan 8.300 nan 0.000 0.441 76 N N 5.212 124.055 118.700 0.237 0.000 2.602 76 N HA 0.257 4.997 4.740 -0.000 0.000 0.238 76 N C -1.807 173.870 175.510 0.278 0.000 1.084 76 N CA -1.462 51.693 53.050 0.175 0.000 0.952 76 N CB 1.156 39.687 38.487 0.074 0.000 1.244 76 N HN 0.297 nan 8.380 nan 0.000 0.512 77 P HA -0.074 nan 4.420 nan 0.000 0.233 77 P C -0.002 177.472 177.300 0.291 0.000 1.167 77 P CA 0.831 64.221 63.100 0.482 0.000 0.770 77 P CB 0.408 32.366 31.700 0.430 0.000 0.837 78 K N -2.969 117.532 120.400 0.167 0.000 3.242 78 K HA -0.061 4.259 4.320 -0.000 0.000 0.223 78 K C 0.419 177.042 176.600 0.038 0.000 1.242 78 K CA 1.255 57.601 56.287 0.099 0.000 0.857 78 K CB -2.565 29.997 32.500 0.103 0.000 1.859 78 K HN 0.104 nan 8.250 nan 0.000 0.595 79 D N -0.602 119.806 120.400 0.012 0.000 2.204 79 D HA 0.029 4.669 4.640 -0.000 0.000 0.337 79 D C 0.019 176.281 176.300 -0.063 0.000 1.054 79 D CA 1.193 55.176 54.000 -0.027 0.000 0.869 79 D CB 0.629 41.403 40.800 -0.043 0.000 1.548 79 D HN 0.509 nan 8.370 nan 0.000 0.530 80 Q N -0.401 119.342 119.800 -0.094 0.000 2.660 80 Q HA 0.325 4.664 4.340 -0.000 0.000 0.393 80 Q C -1.349 174.558 176.000 -0.155 0.000 0.622 80 Q CA -0.507 55.202 55.803 -0.157 0.000 0.944 80 Q CB 0.915 29.494 28.738 -0.266 0.000 1.046 80 Q HN -0.144 nan 8.270 nan 0.000 0.456 81 N N 0.488 119.050 118.700 -0.230 0.000 2.594 81 N HA 0.301 5.041 4.740 -0.000 0.000 0.280 81 N C -1.036 174.387 175.510 -0.145 0.000 1.156 81 N CA -0.196 52.775 53.050 -0.132 0.000 0.831 81 N CB 1.135 39.580 38.487 -0.069 0.000 1.379 81 N HN 0.401 nan 8.380 nan 0.000 0.536 82 H N 0.824 119.933 119.070 0.064 0.000 2.277 82 H HA 0.338 4.894 4.556 -0.000 0.000 0.301 82 H C -0.045 175.329 175.328 0.075 0.000 1.655 82 H CA 0.181 56.271 56.048 0.069 0.000 1.483 82 H CB 1.251 31.069 29.762 0.094 0.000 1.741 82 H HN 0.469 nan 8.280 nan 0.000 0.712 83 Q N 0.188 120.156 119.800 0.280 0.000 2.482 83 Q HA 0.458 4.798 4.340 -0.000 0.000 0.286 83 Q C -2.156 173.980 176.000 0.227 0.000 1.007 83 Q CA -0.853 55.066 55.803 0.193 0.000 0.801 83 Q CB 2.261 31.118 28.738 0.199 0.000 1.455 83 Q HN 0.307 nan 8.270 nan 0.000 0.398 84 L N 2.144 123.466 121.223 0.165 0.000 2.505 84 L HA 0.566 4.906 4.340 -0.000 0.000 0.266 84 L C -2.176 174.787 176.870 0.154 0.000 0.954 84 L CA -0.126 54.844 54.840 0.217 0.000 0.852 84 L CB 1.715 43.861 42.059 0.144 0.000 1.282 84 L HN 0.567 nan 8.230 nan 0.000 0.403 85 F N 5.914 125.904 119.950 0.066 0.000 2.334 85 F HA 0.494 5.021 4.527 -0.000 0.000 0.367 85 F C -0.137 175.717 175.800 0.091 0.000 1.115 85 F CA -0.602 57.448 58.000 0.084 0.000 1.116 85 F CB 1.278 40.326 39.000 0.080 0.000 1.230 85 F HN 0.299 nan 8.300 nan 0.000 0.484 86 L N 5.953 127.284 121.223 0.180 0.000 2.290 86 L HA 0.448 4.788 4.340 -0.000 0.000 0.284 86 L C -0.095 176.878 176.870 0.172 0.000 1.078 86 L CA -0.252 54.679 54.840 0.151 0.000 0.815 86 L CB 0.719 42.837 42.059 0.098 0.000 1.162 86 L HN 0.591 nan 8.230 nan 0.000 0.435 87 L N 2.945 124.275 121.223 0.180 0.000 3.616 87 L HA 0.569 4.909 4.340 -0.000 0.000 0.363 87 L C 0.143 177.111 176.870 0.162 0.000 1.344 87 L CA -0.172 54.778 54.840 0.183 0.000 0.997 87 L CB -0.408 41.792 42.059 0.235 0.000 1.365 87 L HN 0.459 nan 8.230 nan 0.000 0.607 88 G N 0.001 108.879 108.800 0.130 0.000 2.502 88 G HA2 0.392 4.352 3.960 -0.000 0.000 0.305 88 G HA3 0.392 4.352 3.960 -0.000 0.000 0.305 88 G C 0.426 175.375 174.900 0.081 0.000 1.190 88 G CA -0.320 44.837 45.100 0.094 0.000 0.933 88 G HN 0.108 nan 8.290 nan 0.000 0.503 89 K N -0.465 119.968 120.400 0.056 0.000 2.360 89 K HA -0.069 4.251 4.320 -0.000 0.000 0.201 89 K C 1.373 178.010 176.600 0.061 0.000 1.046 89 K CA 1.431 57.748 56.287 0.049 0.000 0.940 89 K CB 0.013 32.530 32.500 0.029 0.000 0.748 89 K HN 0.395 nan 8.250 nan 0.000 0.465 90 D N -0.334 120.113 120.400 0.077 0.000 2.347 90 D HA -0.065 4.575 4.640 -0.000 0.000 0.213 90 D C 1.382 177.777 176.300 0.159 0.000 0.985 90 D CA 0.478 54.543 54.000 0.109 0.000 0.879 90 D CB 0.165 41.032 40.800 0.111 0.000 0.919 90 D HN 0.274 nan 8.370 nan 0.000 0.526 91 K N 0.903 121.384 120.400 0.135 0.000 2.167 91 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 91 K C 1.546 178.223 176.600 0.129 0.000 1.052 91 K CA 0.700 57.080 56.287 0.154 0.000 0.956 91 K CB 0.275 32.852 32.500 0.128 0.000 0.735 91 K HN -0.191 nan 8.250 nan 0.000 0.451 92 E N 1.341 121.594 120.200 0.088 0.000 2.401 92 E HA -0.145 4.205 4.350 -0.000 0.000 0.199 92 E C 0.888 177.507 176.600 0.031 0.000 1.023 92 E CA 1.202 57.636 56.400 0.055 0.000 0.859 92 E CB 0.067 29.792 29.700 0.041 0.000 0.780 92 E HN 0.406 nan 8.360 nan 0.000 0.523 93 Q N -1.526 118.297 119.800 0.038 0.000 2.282 93 Q HA 0.093 4.433 4.340 -0.000 0.000 0.206 93 Q C -0.337 175.574 176.000 -0.149 0.000 0.878 93 Q CA 0.042 55.815 55.803 -0.052 0.000 0.944 93 Q CB 0.611 29.319 28.738 -0.050 0.000 1.100 93 Q HN 0.196 nan 8.270 nan 0.000 0.509 94 Y N -0.430 119.885 120.300 0.025 0.000 2.810 94 Y HA 0.253 4.803 4.550 -0.000 0.000 0.255 94 Y C 0.415 176.331 175.900 0.028 0.000 0.979 94 Y CA -0.667 57.449 58.100 0.027 0.000 1.106 94 Y CB 0.626 39.105 38.460 0.032 0.000 1.209 94 Y HN -0.128 nan 8.280 nan 0.000 0.646 95 K N 0.364 120.849 120.400 0.142 0.000 2.525 95 K HA -0.072 4.248 4.320 -0.000 0.000 0.192 95 K C 1.584 178.240 176.600 0.094 0.000 1.029 95 K CA 0.928 57.275 56.287 0.100 0.000 1.029 95 K CB 0.384 32.918 32.500 0.057 0.000 0.814 95 K HN 0.648 nan 8.250 nan 0.000 0.503 96 E N 0.033 120.308 120.200 0.125 0.000 2.042 96 E HA 0.036 4.386 4.350 -0.000 0.000 0.189 96 E C 0.897 177.573 176.600 0.128 0.000 0.974 96 E CA 0.639 57.101 56.400 0.104 0.000 0.806 96 E CB 0.140 29.889 29.700 0.082 0.000 0.769 96 E HN 0.085 nan 8.360 nan 0.000 0.451 97 G N 0.312 109.237 108.800 0.209 0.000 2.352 97 G HA2 0.253 4.213 3.960 -0.000 0.000 0.302 97 G HA3 0.253 4.213 3.960 -0.000 0.000 0.302 97 G C -1.691 173.284 174.900 0.124 0.000 1.370 97 G CA -0.879 44.306 45.100 0.141 0.000 0.918 97 G HN 0.094 nan 8.290 nan 0.000 0.610 98 L N 0.622 121.874 121.223 0.047 0.000 2.275 98 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 98 L C -0.092 176.800 176.870 0.037 0.000 1.046 98 L CA -0.684 54.132 54.840 -0.040 0.000 0.805 98 L CB 1.566 43.612 42.059 -0.021 0.000 1.193 98 L HN 0.528 nan 8.230 nan 0.000 0.426 99 Q N 2.064 121.875 119.800 0.019 0.000 2.331 99 Q HA 0.296 4.636 4.340 -0.000 0.000 0.257 99 Q C 0.626 176.623 176.000 -0.005 0.000 0.957 99 Q CA -0.413 55.416 55.803 0.043 0.000 0.923 99 Q CB 1.575 30.361 28.738 0.080 0.000 1.212 99 Q HN 0.731 nan 8.270 nan 0.000 0.443 100 G N 3.101 111.895 108.800 -0.009 0.000 2.422 100 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.309 100 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.309 100 G C -0.314 174.542 174.900 -0.074 0.000 0.368 100 G CA 0.343 45.405 45.100 -0.063 0.000 1.095 100 G HN 0.480 nan 8.290 nan 0.000 0.437 101 Q N 0.555 120.288 119.800 -0.111 0.000 2.166 101 Q HA 0.395 4.735 4.340 -0.000 0.000 0.226 101 Q C 0.422 176.368 176.000 -0.091 0.000 0.989 101 Q CA -0.634 55.114 55.803 -0.093 0.000 0.966 101 Q CB 0.826 29.494 28.738 -0.118 0.000 1.173 101 Q HN 0.596 nan 8.270 nan 0.000 0.509 102 N N -0.877 117.793 118.700 -0.050 0.000 2.434 102 N HA 0.400 5.140 4.740 -0.000 0.000 0.272 102 N C -1.611 173.897 175.510 -0.004 0.000 1.040 102 N CA -0.243 52.796 53.050 -0.019 0.000 0.956 102 N CB 1.076 39.566 38.487 0.004 0.000 1.108 102 N HN 0.077 nan 8.380 nan 0.000 0.481 103 V N 3.609 123.531 119.914 0.013 0.000 2.349 103 V HA 0.178 4.298 4.120 -0.000 0.000 0.284 103 V C -0.539 175.616 176.094 0.102 0.000 1.014 103 V CA -0.700 61.626 62.300 0.043 0.000 0.826 103 V CB 0.327 32.143 31.823 -0.012 0.000 1.009 103 V HN 0.630 nan 8.190 nan 0.000 0.431 104 F N 5.716 125.649 119.950 -0.029 0.000 2.616 104 F HA 0.153 4.680 4.527 -0.000 0.000 0.331 104 F C 0.650 176.428 175.800 -0.037 0.000 1.309 104 F CA 0.231 58.204 58.000 -0.044 0.000 1.068 104 F CB 0.573 39.551 39.000 -0.037 0.000 1.464 104 F HN 0.338 nan 8.300 nan 0.000 0.667 105 V N 8.499 128.301 119.914 -0.186 0.000 2.287 105 V HA 0.306 4.426 4.120 -0.000 0.000 0.246 105 V C -0.406 175.492 176.094 -0.328 0.000 1.165 105 V CA -0.193 62.008 62.300 -0.165 0.000 1.088 105 V CB -0.089 31.716 31.823 -0.030 0.000 1.242 105 V HN 0.418 nan 8.190 nan 0.000 0.497 106 V N 5.440 125.079 119.914 -0.459 0.000 2.532 106 V HA 0.625 4.745 4.120 -0.000 0.000 0.295 106 V C 0.012 175.969 176.094 -0.227 0.000 1.041 106 V CA -0.791 61.226 62.300 -0.473 0.000 0.926 106 V CB 1.687 32.994 31.823 -0.859 0.000 0.992 106 V HN 0.915 nan 8.190 nan 0.000 0.457 107 Q N 2.663 122.375 119.800 -0.146 0.000 2.304 107 Q HA 0.387 4.727 4.340 -0.000 0.000 0.260 107 Q C -0.309 175.692 176.000 0.001 0.000 0.965 107 Q CA -0.402 55.366 55.803 -0.059 0.000 0.898 107 Q CB 1.529 30.245 28.738 -0.036 0.000 1.196 107 Q HN 0.785 nan 8.270 nan 0.000 0.402 108 E N 2.388 122.596 120.200 0.014 0.000 2.290 108 E HA 0.271 4.621 4.350 -0.000 0.000 0.197 108 E C 0.391 177.036 176.600 0.074 0.000 0.948 108 E CA 0.273 56.711 56.400 0.064 0.000 0.895 108 E CB 0.775 30.478 29.700 0.005 0.000 0.865 108 E HN 0.587 nan 8.360 nan 0.000 0.486 109 L N 0.068 121.297 121.223 0.010 0.000 2.838 109 L HA 0.486 4.826 4.340 -0.000 0.000 0.266 109 L C -1.186 175.679 176.870 -0.009 0.000 1.040 109 L CA -0.675 54.164 54.840 -0.002 0.000 0.906 109 L CB 2.345 44.389 42.059 -0.025 0.000 1.501 109 L HN -0.156 nan 8.230 nan 0.000 0.407 110 I N -0.450 120.114 120.570 -0.011 0.000 3.095 110 I HA 0.370 4.540 4.170 -0.000 0.000 0.310 110 I C -1.430 174.684 176.117 -0.005 0.000 1.196 110 I CA -0.608 60.693 61.300 0.002 0.000 0.985 110 I CB 2.501 40.501 38.000 -0.001 0.000 1.250 110 I HN 0.513 nan 8.210 nan 0.000 0.446 111 D N 3.949 124.349 120.400 0.000 0.000 2.228 111 D HA 0.327 4.967 4.640 -0.000 0.000 0.247 111 D C -1.878 174.410 176.300 -0.019 0.000 0.995 111 D CA -1.926 52.068 54.000 -0.011 0.000 0.903 111 D CB 2.877 43.671 40.800 -0.009 0.000 1.205 111 D HN 0.176 nan 8.370 nan 0.000 0.459 112 P HA -0.166 nan 4.420 nan 0.000 0.218 112 P C 0.736 178.017 177.300 -0.033 0.000 1.146 112 P CA 1.227 64.311 63.100 -0.025 0.000 0.813 112 P CB -0.265 31.422 31.700 -0.023 0.000 0.778 113 N N -1.290 117.387 118.700 -0.040 0.000 2.571 113 N HA 0.040 4.780 4.740 -0.000 0.000 0.189 113 N C 1.353 176.816 175.510 -0.077 0.000 1.154 113 N CA 0.770 53.787 53.050 -0.055 0.000 0.907 113 N CB -0.423 38.028 38.487 -0.059 0.000 0.977 113 N HN 0.141 nan 8.380 nan 0.000 0.449 114 G N 1.145 109.906 108.800 -0.064 0.000 2.258 114 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.233 114 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.233 114 G C 0.205 175.057 174.900 -0.080 0.000 1.006 114 G CA 0.137 45.195 45.100 -0.069 0.000 0.620 114 G HN 0.735 nan 8.290 nan 0.000 0.511 115 R N 0.531 120.952 120.500 -0.133 0.000 2.590 115 R HA 0.502 4.842 4.340 -0.000 0.000 0.274 115 R C -0.013 176.368 176.300 0.134 0.000 1.061 115 R CA 0.317 56.359 56.100 -0.097 0.000 1.081 115 R CB 0.255 30.500 30.300 -0.092 0.000 0.984 115 R HN 0.890 nan 8.270 nan 0.000 0.448 116 L N -0.041 121.399 121.223 0.361 0.000 2.410 116 L HA 0.508 4.848 4.340 -0.000 0.000 0.270 116 L C -0.442 176.516 176.870 0.147 0.000 0.983 116 L CA -0.959 53.988 54.840 0.177 0.000 0.822 116 L CB 2.164 44.288 42.059 0.108 0.000 1.285 116 L HN 0.803 nan 8.230 nan 0.000 0.409 117 S N 0.802 116.552 115.700 0.084 0.000 2.585 117 S HA 0.759 5.229 4.470 -0.000 0.000 0.273 117 S C 0.148 174.761 174.600 0.021 0.000 1.339 117 S CA -0.062 58.183 58.200 0.075 0.000 1.028 117 S CB 1.377 64.506 63.200 -0.117 0.000 0.906 117 S HN 1.072 nan 8.310 nan 0.000 0.528 118 T N -0.372 114.226 114.554 0.073 0.000 2.802 118 T HA 0.537 4.887 4.350 -0.000 0.000 0.311 118 T C -1.868 172.903 174.700 0.117 0.000 1.405 118 T CA -0.537 61.595 62.100 0.054 0.000 1.016 118 T CB 1.562 70.451 68.868 0.035 0.000 1.352 118 T HN 1.291 nan 8.240 nan 0.000 0.498 119 V N 3.344 123.322 119.914 0.107 0.000 2.569 119 V HA 0.769 4.889 4.120 -0.000 0.000 0.301 119 V C 0.535 176.719 176.094 0.150 0.000 1.044 119 V CA 1.244 63.636 62.300 0.153 0.000 0.874 119 V CB 0.478 32.389 31.823 0.146 0.000 1.002 119 V HN 1.912 nan 8.190 nan 0.000 0.424 120 G N 4.997 113.885 108.800 0.148 0.000 2.562 120 G HA2 0.301 4.261 3.960 -0.000 0.000 0.250 120 G HA3 0.301 4.261 3.960 -0.000 0.000 0.250 120 G C 1.154 176.126 174.900 0.120 0.000 1.269 120 G CA 0.540 45.714 45.100 0.122 0.000 0.919 120 G HN 2.578 nan 8.290 nan 0.000 0.574 121 G N -2.978 105.894 108.800 0.119 0.000 2.176 121 G HA2 0.070 4.030 3.960 -0.000 0.000 0.253 121 G HA3 0.070 4.030 3.960 -0.000 0.000 0.253 121 G C 0.592 175.557 174.900 0.108 0.000 0.979 121 G CA 1.066 46.260 45.100 0.156 0.000 0.641 121 G HN 1.945 nan 8.290 nan 0.000 0.530 122 V N 0.975 120.923 119.914 0.057 0.000 2.649 122 V HA 0.755 4.875 4.120 -0.000 0.000 0.292 122 V C 0.807 176.902 176.094 0.002 0.000 1.055 122 V CA 0.673 62.980 62.300 0.013 0.000 1.023 122 V CB 1.451 33.254 31.823 -0.033 0.000 0.992 122 V HN 0.809 nan 8.190 nan 0.000 0.480 123 T N 1.721 116.269 114.554 -0.010 0.000 2.778 123 T HA 0.403 4.753 4.350 -0.000 0.000 0.293 123 T C 0.791 175.482 174.700 -0.014 0.000 1.144 123 T CA -0.246 61.849 62.100 -0.007 0.000 1.010 123 T CB 1.850 70.716 68.868 -0.003 0.000 1.325 123 T HN 0.748 nan 8.240 nan 0.000 0.515 124 K N 1.210 121.610 120.400 -0.001 0.000 1.965 124 K HA -0.024 4.296 4.320 -0.000 0.000 0.220 124 K C 0.035 176.634 176.600 -0.001 0.000 1.046 124 K CA 0.997 57.288 56.287 0.007 0.000 0.974 124 K CB -0.665 31.845 32.500 0.017 0.000 0.738 124 K HN 0.660 nan 8.250 nan 0.000 0.444 125 K N 1.798 122.198 120.400 0.000 0.000 6.865 125 K HA -0.103 4.216 4.320 -0.000 0.000 0.761 125 K C -1.577 175.027 176.600 0.006 0.000 2.274 125 K CA 0.748 57.034 56.287 -0.001 0.000 1.700 125 K CB -1.079 31.412 32.500 -0.014 0.000 1.937 125 K HN 0.569 nan 8.250 nan 0.000 0.307 126 N N 3.533 122.238 118.700 0.010 0.000 2.429 126 N HA -0.024 4.716 4.740 -0.000 0.000 0.271 126 N C -0.349 175.165 175.510 0.007 0.000 1.272 126 N CA -0.046 53.009 53.050 0.008 0.000 0.921 126 N CB 0.263 38.756 38.487 0.010 0.000 1.128 126 N HN 0.449 nan 8.380 nan 0.000 0.481 127 N N 2.317 121.020 118.700 0.005 0.000 2.420 127 N HA 0.042 4.782 4.740 -0.000 0.000 0.249 127 N C -0.604 174.908 175.510 0.004 0.000 1.033 127 N CA -0.350 52.702 53.050 0.004 0.000 0.944 127 N CB 0.513 39.001 38.487 0.002 0.000 1.113 127 N HN 0.245 nan 8.380 nan 0.000 0.502 128 K N 1.735 122.138 120.400 0.005 0.000 2.530 128 K HA -0.020 4.300 4.320 -0.000 0.000 0.280 128 K C 0.255 176.857 176.600 0.004 0.000 1.004 128 K CA 0.569 56.859 56.287 0.005 0.000 1.071 128 K CB 0.124 32.627 32.500 0.005 0.000 0.876 128 K HN 0.461 nan 8.250 nan 0.000 0.487 129 T N 1.317 115.872 114.554 0.003 0.000 3.418 129 T HA -0.021 4.329 4.350 -0.000 0.000 0.239 129 T C 0.581 175.283 174.700 0.003 0.000 0.905 129 T CA -0.126 61.975 62.100 0.002 0.000 0.929 129 T CB -0.269 68.600 68.868 0.000 0.000 1.121 129 T HN 0.577 nan 8.240 nan 0.000 0.608 130 S N 2.073 117.777 115.700 0.005 0.000 2.573 130 S HA 0.064 4.534 4.470 -0.000 0.000 0.277 130 S C 0.067 174.673 174.600 0.010 0.000 1.346 130 S CA -0.479 57.725 58.200 0.007 0.000 1.034 130 S CB 0.603 63.808 63.200 0.008 0.000 0.879 130 S HN 0.653 nan 8.310 nan 0.000 0.528 131 E N 2.631 122.838 120.200 0.011 0.000 2.460 131 E HA 0.224 4.574 4.350 -0.000 0.000 0.249 131 E C -0.992 175.619 176.600 0.019 0.000 0.962 131 E CA -0.523 55.885 56.400 0.012 0.000 0.787 131 E CB 1.071 30.772 29.700 0.002 0.000 1.341 131 E HN 0.596 nan 8.360 nan 0.000 0.407 132 T N 2.876 117.450 114.554 0.034 0.000 2.875 132 T HA 0.269 4.619 4.350 -0.000 0.000 0.284 132 T C -0.336 174.397 174.700 0.056 0.000 0.995 132 T CA -0.612 61.513 62.100 0.042 0.000 1.060 132 T CB 0.750 69.645 68.868 0.045 0.000 0.967 132 T HN 0.428 nan 8.240 nan 0.000 0.476 133 N N 2.945 121.673 118.700 0.046 0.000 2.678 133 N HA 0.253 4.993 4.740 -0.000 0.000 0.231 133 N C -0.635 174.919 175.510 0.073 0.000 1.038 133 N CA -0.179 52.903 53.050 0.052 0.000 0.932 133 N CB 0.955 39.462 38.487 0.032 0.000 1.176 133 N HN 0.578 nan 8.380 nan 0.000 0.511 134 T N 3.806 118.428 114.554 0.113 0.000 2.806 134 T HA 0.413 4.763 4.350 -0.000 0.000 0.290 134 T C -2.375 172.397 174.700 0.120 0.000 0.966 134 T CA -1.921 60.241 62.100 0.105 0.000 1.060 134 T CB 0.591 69.519 68.868 0.099 0.000 0.927 134 T HN 0.311 nan 8.240 nan 0.000 0.485 135 P HA 0.226 nan 4.420 nan 0.000 0.271 135 P C -0.794 176.602 177.300 0.160 0.000 1.228 135 P CA -0.279 62.935 63.100 0.189 0.000 0.797 135 P CB 0.325 32.152 31.700 0.211 0.000 0.914 136 L N -0.092 121.315 121.223 0.307 0.000 4.497 136 L HA 0.296 4.636 4.340 -0.000 0.000 0.256 136 L C -1.882 175.260 176.870 0.454 0.000 1.069 136 L CA -0.335 54.618 54.840 0.188 0.000 1.292 136 L CB -0.512 41.624 42.059 0.128 0.000 1.996 136 L HN -0.006 nan 8.230 nan 0.000 0.646 137 F N 3.969 123.875 119.950 -0.074 0.000 2.457 137 F HA 0.898 5.425 4.527 -0.000 0.000 0.330 137 F C 0.347 176.051 175.800 -0.161 0.000 1.069 137 F CA -1.608 56.339 58.000 -0.088 0.000 1.009 137 F CB 1.766 40.730 39.000 -0.060 0.000 1.276 137 F HN 0.232 nan 8.300 nan 0.000 0.492 138 V N 1.603 121.538 119.914 0.036 0.000 2.624 138 V HA 0.261 4.381 4.120 -0.000 0.000 0.294 138 V C -1.470 174.593 176.094 -0.052 0.000 1.077 138 V CA -1.003 61.210 62.300 -0.144 0.000 0.905 138 V CB 1.805 33.298 31.823 -0.550 0.000 1.025 138 V HN 0.771 nan 8.190 nan 0.000 0.440 139 N N 4.707 123.393 118.700 -0.023 0.000 2.424 139 N HA 0.513 5.253 4.740 -0.000 0.000 0.271 139 N C -0.941 174.569 175.510 0.001 0.000 0.985 139 N CA -0.820 52.233 53.050 0.006 0.000 0.921 139 N CB 1.610 40.110 38.487 0.022 0.000 1.149 139 N HN 0.445 nan 8.380 nan 0.000 0.492 140 K N 1.618 122.030 120.400 0.020 0.000 2.248 140 K HA 0.320 4.640 4.320 -0.000 0.000 0.281 140 K C -0.490 176.125 176.600 0.025 0.000 1.054 140 K CA -0.682 55.620 56.287 0.025 0.000 0.903 140 K CB 1.265 33.791 32.500 0.043 0.000 1.077 140 K HN 0.241 nan 8.250 nan 0.000 0.474 141 V N 2.621 122.549 119.914 0.024 0.000 2.686 141 V HA 0.139 4.259 4.120 -0.000 0.000 0.295 141 V C 0.645 176.758 176.094 0.031 0.000 1.057 141 V CA -0.621 61.695 62.300 0.027 0.000 1.012 141 V CB 0.994 32.834 31.823 0.028 0.000 1.006 141 V HN 0.874 nan 8.190 nan 0.000 0.477 142 N N 1.933 120.650 118.700 0.029 0.000 2.651 142 N HA 0.250 4.990 4.740 -0.000 0.000 0.277 142 N C 0.622 176.147 175.510 0.026 0.000 1.787 142 N CA 0.764 53.832 53.050 0.030 0.000 0.818 142 N CB 1.077 39.581 38.487 0.027 0.000 1.316 142 N HN 1.007 nan 8.380 nan 0.000 0.503 143 G N 2.183 110.999 108.800 0.027 0.000 3.181 143 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.322 143 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.322 143 G C 0.628 175.539 174.900 0.017 0.000 1.246 143 G CA 0.487 45.599 45.100 0.021 0.000 0.989 143 G HN 0.449 nan 8.290 nan 0.000 0.607 144 E N 2.263 122.473 120.200 0.016 0.000 2.442 144 E HA 0.159 4.509 4.350 -0.000 0.000 0.195 144 E C 0.242 176.851 176.600 0.014 0.000 1.030 144 E CA 0.509 56.917 56.400 0.013 0.000 0.869 144 E CB -0.020 29.686 29.700 0.011 0.000 0.857 144 E HN 0.551 nan 8.360 nan 0.000 0.505 145 D N 0.308 120.717 120.400 0.016 0.000 2.253 145 D HA 0.318 4.958 4.640 -0.000 0.000 0.249 145 D C -0.167 176.144 176.300 0.018 0.000 1.049 145 D CA -0.211 53.799 54.000 0.016 0.000 0.929 145 D CB 1.560 42.371 40.800 0.018 0.000 1.176 145 D HN -0.102 nan 8.370 nan 0.000 0.437 146 L N 1.812 123.046 121.223 0.018 0.000 2.596 146 L HA 0.217 4.557 4.340 -0.000 0.000 0.265 146 L C -1.757 175.126 176.870 0.021 0.000 0.962 146 L CA -0.610 54.242 54.840 0.020 0.000 0.891 146 L CB 1.643 43.712 42.059 0.018 0.000 1.248 146 L HN 0.171 nan 8.230 nan 0.000 0.410 147 D N 4.868 125.285 120.400 0.028 0.000 2.467 147 D HA 0.515 5.155 4.640 -0.000 0.000 0.220 147 D C 0.113 176.439 176.300 0.044 0.000 1.103 147 D CA 0.160 54.180 54.000 0.034 0.000 0.886 147 D CB 1.908 42.731 40.800 0.039 0.000 1.025 147 D HN 0.580 nan 8.370 nan 0.000 0.514 148 A N 1.556 124.396 122.820 0.033 0.000 2.281 148 A HA 0.825 5.145 4.320 -0.000 0.000 0.329 148 A C -0.205 177.399 177.584 0.033 0.000 1.122 148 A CA -0.498 51.557 52.037 0.030 0.000 0.850 148 A CB 1.081 20.090 19.000 0.015 0.000 1.207 148 A HN 0.329 nan 8.150 nan 0.000 0.495 149 S N -0.071 115.647 115.700 0.030 0.000 2.562 149 S HA 0.455 4.925 4.470 -0.000 0.000 0.274 149 S C -0.652 173.929 174.600 -0.031 0.000 1.160 149 S CA -0.488 57.735 58.200 0.038 0.000 0.933 149 S CB 1.162 64.475 63.200 0.189 0.000 1.100 149 S HN 1.312 nan 8.310 nan 0.000 0.468 150 I N 0.617 121.112 120.570 -0.126 0.000 2.532 150 I HA 0.842 5.012 4.170 -0.000 0.000 0.292 150 I C -0.036 176.058 176.117 -0.038 0.000 1.014 150 I CA 0.672 61.826 61.300 -0.242 0.000 1.340 150 I CB 0.732 38.483 38.000 -0.415 0.000 1.422 150 I HN 0.606 nan 8.210 nan 0.000 0.528 151 D N 2.642 123.072 120.400 0.050 0.000 3.966 151 D HA 0.598 5.238 4.640 -0.000 0.000 0.310 151 D C -1.419 174.957 176.300 0.126 0.000 1.536 151 D CA -0.157 53.907 54.000 0.107 0.000 0.980 151 D CB 1.739 42.639 40.800 0.167 0.000 1.397 151 D HN 0.687 nan 8.370 nan 0.000 0.643 152 S N -0.692 115.090 115.700 0.137 0.000 2.552 152 S HA 0.557 5.027 4.470 -0.000 0.000 0.272 152 S C -1.730 172.973 174.600 0.171 0.000 1.150 152 S CA -0.655 57.626 58.200 0.136 0.000 0.849 152 S CB 1.377 64.626 63.200 0.082 0.000 1.113 152 S HN 0.359 nan 8.310 nan 0.000 0.458 153 F N 1.901 121.865 119.950 0.022 0.000 2.565 153 F HA 0.692 5.219 4.527 -0.000 0.000 0.313 153 F C -1.769 174.031 175.800 0.000 0.000 1.091 153 F CA -0.901 57.102 58.000 0.005 0.000 0.915 153 F CB 0.970 39.961 39.000 -0.016 0.000 1.208 153 F HN 0.446 nan 8.300 nan 0.000 0.453 154 L N 7.353 128.261 121.223 -0.525 0.000 2.283 154 L HA 0.439 4.779 4.340 -0.000 0.000 0.281 154 L C -0.625 176.187 176.870 -0.096 0.000 1.033 154 L CA -0.456 54.248 54.840 -0.227 0.000 0.848 154 L CB 0.881 42.794 42.059 -0.243 0.000 1.226 154 L HN 0.474 nan 8.230 nan 0.000 0.429 155 I N 3.074 123.788 120.570 0.239 0.000 2.337 155 I HA 0.080 4.250 4.170 -0.000 0.000 0.291 155 I C 0.742 176.913 176.117 0.090 0.000 1.046 155 I CA -0.175 61.276 61.300 0.252 0.000 1.324 155 I CB 1.075 39.190 38.000 0.191 0.000 1.409 155 I HN 0.600 nan 8.210 nan 0.000 0.494 156 Q N 5.734 125.569 119.800 0.058 0.000 2.212 156 Q HA 0.196 4.536 4.340 -0.000 0.000 0.213 156 Q C -0.611 175.398 176.000 0.016 0.000 0.874 156 Q CA 0.411 56.225 55.803 0.020 0.000 0.965 156 Q CB 0.043 28.783 28.738 0.004 0.000 1.074 156 Q HN 0.424 nan 8.270 nan 0.000 0.473 157 K N -1.260 119.152 120.400 0.020 0.000 2.466 157 K HA 0.175 4.495 4.320 -0.000 0.000 0.277 157 K C 0.101 176.706 176.600 0.007 0.000 1.039 157 K CA -0.418 55.874 56.287 0.009 0.000 0.904 157 K CB 0.941 33.441 32.500 0.000 0.000 1.506 157 K HN -0.102 nan 8.250 nan 0.000 0.441 158 E N 0.987 121.188 120.200 0.003 0.000 2.102 158 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 158 E C -0.283 176.315 176.600 -0.003 0.000 0.971 158 E CA 1.163 57.564 56.400 0.002 0.000 0.821 158 E CB 0.486 30.188 29.700 0.003 0.000 0.777 158 E HN 0.461 nan 8.360 nan 0.000 0.460 159 E N 0.032 120.229 120.200 -0.005 0.000 2.222 159 E HA 0.453 4.803 4.350 -0.000 0.000 0.267 159 E C -1.330 175.258 176.600 -0.020 0.000 0.884 159 E CA -0.727 55.666 56.400 -0.011 0.000 0.764 159 E CB 1.323 31.020 29.700 -0.004 0.000 1.169 159 E HN 0.241 nan 8.360 nan 0.000 0.413 160 I N 3.150 123.700 120.570 -0.034 0.000 2.569 160 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 160 I C -0.770 175.306 176.117 -0.067 0.000 1.088 160 I CA -0.565 60.700 61.300 -0.059 0.000 1.047 160 I CB 1.852 39.810 38.000 -0.069 0.000 1.237 160 I HN 0.661 nan 8.210 nan 0.000 0.421 161 S N 6.510 122.165 115.700 -0.075 0.000 2.549 161 S HA 0.094 4.564 4.470 -0.000 0.000 0.279 161 S C 0.802 175.360 174.600 -0.070 0.000 1.321 161 S CA -0.663 57.507 58.200 -0.050 0.000 1.054 161 S CB 1.539 64.731 63.200 -0.014 0.000 0.899 161 S HN 0.729 nan 8.310 nan 0.000 0.497 162 L N 2.529 123.728 121.223 -0.039 0.000 2.265 162 L HA -0.049 4.291 4.340 -0.000 0.000 0.215 162 L C 2.329 179.196 176.870 -0.005 0.000 1.117 162 L CA 1.726 56.541 54.840 -0.042 0.000 0.782 162 L CB -0.808 41.233 42.059 -0.030 0.000 0.914 162 L HN 0.965 nan 8.230 nan 0.000 0.441 163 K N -0.217 120.207 120.400 0.039 0.000 1.985 163 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 163 K C 2.073 178.747 176.600 0.124 0.000 1.047 163 K CA 1.902 58.266 56.287 0.128 0.000 0.932 163 K CB -0.340 32.266 32.500 0.176 0.000 0.716 163 K HN 0.512 nan 8.250 nan 0.000 0.439 164 E N 0.475 120.630 120.200 -0.076 0.000 2.153 164 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 164 E C 2.198 178.633 176.600 -0.275 0.000 0.988 164 E CA 0.762 56.818 56.400 -0.575 0.000 0.811 164 E CB -0.021 28.910 29.700 -1.282 0.000 0.746 164 E HN 0.292 nan 8.360 nan 0.000 0.466 165 L N 1.315 122.428 121.223 -0.184 0.000 2.046 165 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 165 L C 2.003 178.783 176.870 -0.151 0.000 1.077 165 L CA 1.962 56.683 54.840 -0.198 0.000 0.747 165 L CB -0.249 41.689 42.059 -0.202 0.000 0.896 165 L HN 0.118 nan 8.230 nan 0.000 0.432 166 D N -1.740 118.628 120.400 -0.053 0.000 2.194 166 D HA -0.198 4.442 4.640 -0.000 0.000 0.204 166 D C 2.031 178.281 176.300 -0.083 0.000 0.964 166 D CA 0.682 54.652 54.000 -0.050 0.000 0.846 166 D CB -0.004 40.820 40.800 0.040 0.000 0.962 166 D HN 0.354 nan 8.370 nan 0.000 0.490 167 F N 1.260 121.184 119.950 -0.044 0.000 2.146 167 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 167 F C 2.081 177.874 175.800 -0.012 0.000 1.096 167 F CA 1.261 59.273 58.000 0.020 0.000 1.275 167 F CB 0.211 39.465 39.000 0.422 0.000 1.008 167 F HN -0.159 nan 8.300 nan 0.000 0.480 168 K N -0.277 120.239 120.400 0.193 0.000 2.186 168 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 168 K C 1.853 178.575 176.600 0.203 0.000 1.052 168 K CA 0.650 57.077 56.287 0.233 0.000 0.965 168 K CB -0.001 32.778 32.500 0.463 0.000 0.746 168 K HN 0.197 nan 8.250 nan 0.000 0.457 169 I N 1.505 122.103 120.570 0.047 0.000 2.454 169 I HA -0.210 3.960 4.170 -0.000 0.000 0.254 169 I C 1.921 177.952 176.117 -0.143 0.000 1.156 169 I CA 1.512 62.773 61.300 -0.064 0.000 1.433 169 I CB -0.601 37.277 38.000 -0.203 0.000 1.082 169 I HN 0.167 nan 8.210 nan 0.000 0.432 170 R N -0.495 119.828 120.500 -0.296 0.000 2.175 170 R HA 0.016 4.356 4.340 -0.000 0.000 0.202 170 R C 2.002 178.117 176.300 -0.310 0.000 1.018 170 R CA 0.078 55.949 56.100 -0.382 0.000 1.029 170 R CB -0.228 29.662 30.300 -0.683 0.000 0.959 170 R HN 0.384 nan 8.270 nan 0.000 0.480 171 Q N 1.478 121.066 119.800 -0.354 0.000 2.135 171 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 171 Q C 1.840 177.784 176.000 -0.093 0.000 0.981 171 Q CA 1.593 57.254 55.803 -0.238 0.000 0.856 171 Q CB 0.167 28.753 28.738 -0.253 0.000 0.902 171 Q HN 0.407 nan 8.270 nan 0.000 0.425 172 Q N -0.072 119.704 119.800 -0.040 0.000 2.083 172 Q HA -0.105 4.235 4.340 -0.000 0.000 0.198 172 Q C 2.349 178.402 176.000 0.088 0.000 0.969 172 Q CA 1.152 56.978 55.803 0.039 0.000 0.838 172 Q CB -0.031 28.768 28.738 0.102 0.000 0.900 172 Q HN 0.442 nan 8.270 nan 0.000 0.436 173 L N 0.081 121.327 121.223 0.038 0.000 2.083 173 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 173 L C 2.380 179.243 176.870 -0.013 0.000 1.083 173 L CA 0.712 55.586 54.840 0.058 0.000 0.752 173 L CB -0.519 41.475 42.059 -0.109 0.000 0.899 173 L HN 0.049 nan 8.230 nan 0.000 0.433 174 V N 0.290 120.146 119.914 -0.097 0.000 2.490 174 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 174 V C 1.517 177.559 176.094 -0.087 0.000 1.061 174 V CA 2.151 64.366 62.300 -0.141 0.000 1.064 174 V CB -0.721 31.017 31.823 -0.140 0.000 0.670 174 V HN 0.592 nan 8.190 nan 0.000 0.461 175 N N -0.657 118.019 118.700 -0.040 0.000 2.220 175 N HA 0.121 4.861 4.740 -0.000 0.000 0.195 175 N C 0.943 176.420 175.510 -0.055 0.000 1.123 175 N CA 0.228 53.263 53.050 -0.026 0.000 0.874 175 N CB 0.319 38.799 38.487 -0.012 0.000 0.995 175 N HN 0.479 nan 8.380 nan 0.000 0.498 176 N N -0.630 118.024 118.700 -0.077 0.000 2.008 176 N HA 0.076 4.816 4.740 -0.000 0.000 0.228 176 N C -0.472 174.711 175.510 -0.545 0.000 1.375 176 N CA 0.216 53.109 53.050 -0.262 0.000 0.856 176 N CB 0.649 38.977 38.487 -0.266 0.000 1.096 176 N HN 0.149 nan 8.380 nan 0.000 0.489 177 Y N 0.516 120.786 120.300 -0.049 0.000 2.707 177 Y HA 0.324 4.874 4.550 -0.000 0.000 0.249 177 Y C 1.149 177.015 175.900 -0.057 0.000 1.166 177 Y CA -0.187 57.883 58.100 -0.049 0.000 1.184 177 Y CB 1.004 39.431 38.460 -0.055 0.000 1.240 177 Y HN 0.042 nan 8.280 nan 0.000 0.547 178 G N 1.480 110.291 108.800 0.019 0.000 2.295 178 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.287 178 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.287 178 G C -0.418 174.473 174.900 -0.016 0.000 1.055 178 G CA 0.059 45.166 45.100 0.011 0.000 0.922 178 G HN 0.246 nan 8.290 nan 0.000 0.503 179 L N -0.461 120.714 121.223 -0.079 0.000 2.350 179 L HA 0.708 5.048 4.340 -0.000 0.000 0.275 179 L C 0.992 177.758 176.870 -0.174 0.000 1.099 179 L CA -0.714 53.989 54.840 -0.228 0.000 0.808 179 L CB 0.034 41.859 42.059 -0.391 0.000 1.149 179 L HN 0.563 nan 8.230 nan 0.000 0.442 180 Y N 2.146 122.424 120.300 -0.036 0.000 3.589 180 Y HA -0.244 4.306 4.550 -0.000 0.000 0.218 180 Y C 0.343 176.366 175.900 0.205 0.000 1.234 180 Y CA 1.073 59.188 58.100 0.026 0.000 1.576 180 Y CB -1.656 36.789 38.460 -0.025 0.000 1.487 180 Y HN 0.624 nan 8.280 nan 0.000 0.616 181 K N -0.090 120.456 120.400 0.243 0.000 2.764 181 K HA 0.511 4.831 4.320 -0.000 0.000 0.239 181 K C 0.626 177.292 176.600 0.109 0.000 1.048 181 K CA 0.335 56.752 56.287 0.217 0.000 1.057 181 K CB 0.366 33.001 32.500 0.225 0.000 1.251 181 K HN 0.569 nan 8.250 nan 0.000 0.524 182 G N 1.005 109.858 108.800 0.088 0.000 2.513 182 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.227 182 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.227 182 G C 0.539 175.460 174.900 0.034 0.000 1.176 182 G CA 0.018 45.149 45.100 0.053 0.000 0.967 182 G HN 0.513 nan 8.290 nan 0.000 0.587 183 T N -0.721 113.849 114.554 0.027 0.000 3.155 183 T HA 0.361 4.711 4.350 -0.000 0.000 0.264 183 T C 1.050 175.737 174.700 -0.021 0.000 1.160 183 T CA 1.426 63.535 62.100 0.016 0.000 1.075 183 T CB -0.112 68.780 68.868 0.040 0.000 0.921 183 T HN 0.896 nan 8.240 nan 0.000 0.533 184 S N 2.462 118.151 115.700 -0.019 0.000 2.411 184 S HA 0.435 4.905 4.470 -0.000 0.000 0.294 184 S C 0.935 175.479 174.600 -0.094 0.000 1.115 184 S CA -0.854 57.312 58.200 -0.057 0.000 1.071 184 S CB 0.633 63.808 63.200 -0.042 0.000 0.967 184 S HN 0.809 nan 8.310 nan 0.000 0.488 185 K N 1.837 122.118 120.400 -0.198 0.000 2.183 185 K HA 0.036 4.356 4.320 -0.000 0.000 0.145 185 K C -1.075 175.395 176.600 -0.216 0.000 2.020 185 K CA -0.233 55.946 56.287 -0.180 0.000 1.116 185 K CB -0.029 32.315 32.500 -0.260 0.000 2.056 185 K HN 0.474 nan 8.250 nan 0.000 0.480 186 Y N 1.121 121.466 120.300 0.076 0.000 2.360 186 Y HA 0.713 5.263 4.550 -0.000 0.000 0.337 186 Y C 0.675 176.585 175.900 0.016 0.000 1.039 186 Y CA -0.320 57.816 58.100 0.059 0.000 1.109 186 Y CB 2.441 40.934 38.460 0.056 0.000 1.201 186 Y HN 0.293 nan 8.280 nan 0.000 0.458 187 G N 2.054 110.958 108.800 0.173 0.000 2.315 187 G HA2 0.444 4.404 3.960 -0.000 0.000 0.294 187 G HA3 0.444 4.404 3.960 -0.000 0.000 0.294 187 G C -2.188 172.737 174.900 0.041 0.000 1.300 187 G CA -1.149 43.993 45.100 0.071 0.000 0.843 187 G HN 0.252 nan 8.290 nan 0.000 0.527 188 K N 0.542 120.943 120.400 0.002 0.000 2.565 188 K HA 0.386 4.706 4.320 -0.000 0.000 0.249 188 K C -0.805 175.766 176.600 -0.047 0.000 0.958 188 K CA -0.516 55.763 56.287 -0.014 0.000 0.806 188 K CB 2.092 34.586 32.500 -0.010 0.000 1.194 188 K HN 0.524 nan 8.250 nan 0.000 0.434 189 I N 4.314 124.847 120.570 -0.060 0.000 2.322 189 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 189 I C 0.920 176.981 176.117 -0.095 0.000 1.060 189 I CA -0.484 60.761 61.300 -0.092 0.000 1.309 189 I CB 0.436 38.371 38.000 -0.108 0.000 1.415 189 I HN 0.467 nan 8.210 nan 0.000 0.492 190 I N 7.909 128.415 120.570 -0.107 0.000 2.276 190 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 190 I C 0.009 176.044 176.117 -0.137 0.000 1.109 190 I CA -0.399 60.836 61.300 -0.109 0.000 1.229 190 I CB 0.017 37.957 38.000 -0.099 0.000 1.452 190 I HN 0.474 nan 8.210 nan 0.000 0.497 191 I N 6.319 126.811 120.570 -0.130 0.000 2.533 191 I HA 0.092 4.262 4.170 -0.000 0.000 0.284 191 I C 0.348 176.389 176.117 -0.125 0.000 1.109 191 I CA -0.069 61.145 61.300 -0.143 0.000 1.412 191 I CB -0.119 37.798 38.000 -0.137 0.000 1.396 191 I HN 0.576 nan 8.210 nan 0.000 0.543 192 N N 6.516 125.135 118.700 -0.136 0.000 2.524 192 N HA 0.420 5.160 4.740 -0.000 0.000 0.283 192 N C 0.370 175.825 175.510 -0.091 0.000 1.142 192 N CA -0.332 52.651 53.050 -0.112 0.000 0.984 192 N CB 2.591 41.004 38.487 -0.124 0.000 1.155 192 N HN 0.588 nan 8.380 nan 0.000 0.467 193 L N 0.012 121.192 121.223 -0.072 0.000 3.195 193 L HA 0.224 4.564 4.340 -0.000 0.000 0.290 193 L C 0.178 177.021 176.870 -0.046 0.000 1.092 193 L CA 0.156 54.961 54.840 -0.059 0.000 1.094 193 L CB 0.336 42.362 42.059 -0.055 0.000 1.743 193 L HN 0.584 nan 8.230 nan 0.000 0.579 194 K N -2.155 118.219 120.400 -0.044 0.000 2.672 194 K HA 0.216 4.536 4.320 -0.000 0.000 0.295 194 K C -0.757 175.822 176.600 -0.035 0.000 1.042 194 K CA -0.876 55.390 56.287 -0.035 0.000 0.869 194 K CB 0.941 33.424 32.500 -0.028 0.000 1.541 194 K HN -0.339 nan 8.250 nan 0.000 0.396 195 D N 1.035 121.418 120.400 -0.028 0.000 2.292 195 D HA -0.183 4.457 4.640 -0.000 0.000 0.205 195 D C 0.632 176.915 176.300 -0.028 0.000 0.994 195 D CA 1.935 55.919 54.000 -0.026 0.000 0.897 195 D CB 0.377 41.165 40.800 -0.019 0.000 0.907 195 D HN 0.637 nan 8.370 nan 0.000 0.467 196 E N -0.575 119.607 120.200 -0.029 0.000 2.789 196 E HA 0.033 4.383 4.350 -0.000 0.000 0.217 196 E C -0.130 176.452 176.600 -0.031 0.000 0.970 196 E CA -0.334 56.049 56.400 -0.028 0.000 1.201 196 E CB -0.171 29.516 29.700 -0.022 0.000 1.069 196 E HN -0.022 nan 8.360 nan 0.000 0.499 197 N N 1.741 120.419 118.700 -0.037 0.000 2.265 197 N HA 0.361 5.101 4.740 -0.000 0.000 0.300 197 N C -1.476 174.004 175.510 -0.050 0.000 1.148 197 N CA -0.250 52.776 53.050 -0.040 0.000 0.772 197 N CB 2.279 40.744 38.487 -0.036 0.000 1.434 197 N HN 0.165 nan 8.380 nan 0.000 0.481 198 K N -0.343 120.027 120.400 -0.051 0.000 2.569 198 K HA 0.372 4.692 4.320 -0.000 0.000 0.259 198 K C -1.896 174.669 176.600 -0.058 0.000 0.932 198 K CA -0.833 55.417 56.287 -0.062 0.000 0.833 198 K CB 1.052 33.512 32.500 -0.066 0.000 1.340 198 K HN 0.050 nan 8.250 nan 0.000 0.429 199 V N 2.920 122.794 119.914 -0.066 0.000 2.311 199 V HA 0.252 4.372 4.120 -0.000 0.000 0.275 199 V C -0.228 175.827 176.094 -0.065 0.000 1.022 199 V CA -0.559 61.704 62.300 -0.061 0.000 0.830 199 V CB 0.811 32.596 31.823 -0.063 0.000 1.012 199 V HN 0.779 nan 8.190 nan 0.000 0.452 200 E N 4.783 124.951 120.200 -0.053 0.000 2.318 200 E HA 0.653 5.003 4.350 -0.000 0.000 0.265 200 E C -0.897 175.679 176.600 -0.039 0.000 1.069 200 E CA -0.638 55.732 56.400 -0.049 0.000 0.893 200 E CB 2.190 31.867 29.700 -0.038 0.000 1.076 200 E HN 0.539 nan 8.360 nan 0.000 0.414 201 I N 1.758 122.309 120.570 -0.032 0.000 2.540 201 I HA 0.104 4.274 4.170 -0.000 0.000 0.280 201 I C -0.636 175.488 176.117 0.012 0.000 1.083 201 I CA -0.872 60.421 61.300 -0.012 0.000 1.080 201 I CB 1.533 39.522 38.000 -0.018 0.000 1.205 201 I HN 0.401 nan 8.210 nan 0.000 0.459 202 D N 5.204 125.623 120.400 0.032 0.000 2.472 202 D HA 0.076 4.716 4.640 -0.000 0.000 0.237 202 D C 0.672 177.031 176.300 0.099 0.000 1.141 202 D CA 0.575 54.615 54.000 0.066 0.000 0.875 202 D CB 1.248 42.096 40.800 0.080 0.000 1.192 202 D HN 0.480 nan 8.370 nan 0.000 0.450 203 L N 2.434 123.735 121.223 0.129 0.000 2.585 203 L HA 0.240 4.580 4.340 -0.000 0.000 0.226 203 L C 2.247 179.282 176.870 0.274 0.000 1.113 203 L CA 0.214 55.159 54.840 0.175 0.000 0.876 203 L CB 0.163 42.270 42.059 0.079 0.000 1.072 203 L HN 0.525 nan 8.230 nan 0.000 0.468 204 G N -0.393 108.575 108.800 0.279 0.000 2.598 204 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.215 204 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.215 204 G C -0.076 174.965 174.900 0.236 0.000 1.131 204 G CA 0.468 45.784 45.100 0.360 0.000 0.785 204 G HN 0.351 nan 8.290 nan 0.000 0.539 205 D N -1.850 118.618 120.400 0.113 0.000 2.706 205 D HA 0.185 4.825 4.640 -0.000 0.000 0.227 205 D C -0.602 175.672 176.300 -0.043 0.000 1.233 205 D CA -0.675 53.266 54.000 -0.098 0.000 0.768 205 D CB 0.737 41.282 40.800 -0.425 0.000 1.490 205 D HN -0.061 nan 8.370 nan 0.000 0.458 206 K N 2.511 122.847 120.400 -0.106 0.000 3.101 206 K HA 0.243 4.563 4.320 -0.000 0.000 0.229 206 K C 0.719 177.301 176.600 -0.030 0.000 1.232 206 K CA -0.370 55.898 56.287 -0.032 0.000 1.210 206 K CB 0.525 32.961 32.500 -0.108 0.000 1.284 206 K HN 0.127 nan 8.250 nan 0.000 0.448 207 L N 1.051 122.253 121.223 -0.035 0.000 2.645 207 L HA 0.044 4.384 4.340 -0.000 0.000 0.235 207 L C 0.764 177.639 176.870 0.009 0.000 1.150 207 L CA 0.898 55.769 54.840 0.051 0.000 0.911 207 L CB -0.076 41.994 42.059 0.018 0.000 1.077 207 L HN 0.164 nan 8.230 nan 0.000 0.438 208 Q N -0.795 118.983 119.800 -0.038 0.000 2.894 208 Q HA 0.073 4.413 4.340 -0.000 0.000 0.358 208 Q C 1.077 176.994 176.000 -0.140 0.000 1.155 208 Q CA -0.076 55.625 55.803 -0.169 0.000 0.960 208 Q CB -0.561 28.134 28.738 -0.070 0.000 1.428 208 Q HN 0.562 nan 8.270 nan 0.000 0.437 209 F N -0.780 119.182 119.950 0.020 0.000 2.171 209 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 209 F C 1.769 177.598 175.800 0.048 0.000 1.090 209 F CA 1.326 59.344 58.000 0.029 0.000 1.293 209 F CB -0.395 38.614 39.000 0.015 0.000 1.013 209 F HN 0.364 nan 8.300 nan 0.000 0.486 210 E N 1.989 122.006 120.200 -0.306 0.000 2.230 210 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 210 E C 2.122 178.695 176.600 -0.046 0.000 0.987 210 E CA 0.813 57.168 56.400 -0.074 0.000 0.841 210 E CB -0.468 29.140 29.700 -0.152 0.000 0.783 210 E HN 0.579 nan 8.360 nan 0.000 0.481 211 R N -0.142 120.301 120.500 -0.095 0.000 2.276 211 R HA 0.213 4.553 4.340 -0.000 0.000 0.196 211 R C 2.134 178.434 176.300 -0.000 0.000 0.961 211 R CA 0.145 56.219 56.100 -0.043 0.000 1.024 211 R CB -0.107 30.156 30.300 -0.063 0.000 0.940 211 R HN 0.123 nan 8.270 nan 0.000 0.480 212 M N -0.434 119.181 119.600 0.025 0.000 2.706 212 M HA -0.056 4.424 4.480 -0.000 0.000 0.253 212 M C 1.529 177.872 176.300 0.071 0.000 1.063 212 M CA 1.244 56.584 55.300 0.066 0.000 1.067 212 M CB 0.203 32.869 32.600 0.110 0.000 1.423 212 M HN 0.350 nan 8.290 nan 0.000 0.530 213 G N -0.892 107.944 108.800 0.061 0.000 2.510 213 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.212 213 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.212 213 G C 0.394 175.319 174.900 0.043 0.000 1.151 213 G CA -0.280 44.857 45.100 0.063 0.000 0.817 213 G HN 0.304 nan 8.290 nan 0.000 0.534 214 D N 0.717 121.133 120.400 0.026 0.000 2.515 214 D HA 0.106 4.746 4.640 -0.000 0.000 0.230 214 D C 0.445 176.750 176.300 0.008 0.000 1.181 214 D CA 0.709 54.716 54.000 0.012 0.000 0.875 214 D CB 1.136 41.933 40.800 -0.005 0.000 1.213 214 D HN 0.232 nan 8.370 nan 0.000 0.478 215 V N 0.115 120.031 119.914 0.003 0.000 3.040 215 V HA 0.698 4.818 4.120 -0.000 0.000 0.312 215 V C -1.023 175.061 176.094 -0.017 0.000 1.115 215 V CA -1.022 61.275 62.300 -0.005 0.000 0.998 215 V CB 2.295 34.123 31.823 0.008 0.000 1.042 215 V HN 0.337 nan 8.190 nan 0.000 0.433 216 L N 2.233 123.440 121.223 -0.027 0.000 2.401 216 L HA 0.603 4.943 4.340 -0.000 0.000 0.266 216 L C -0.724 176.129 176.870 -0.029 0.000 0.991 216 L CA -0.609 54.210 54.840 -0.035 0.000 0.818 216 L CB 2.074 44.099 42.059 -0.058 0.000 1.321 216 L HN 0.793 nan 8.230 nan 0.000 0.413 217 N N 1.106 119.791 118.700 -0.026 0.000 2.420 217 N HA 0.167 4.907 4.740 -0.000 0.000 0.262 217 N C 0.997 176.493 175.510 -0.023 0.000 1.144 217 N CA -0.080 52.958 53.050 -0.019 0.000 0.952 217 N CB 1.266 39.744 38.487 -0.015 0.000 1.081 217 N HN 0.458 nan 8.380 nan 0.000 0.480 218 S N 2.760 118.449 115.700 -0.017 0.000 2.359 218 S HA -0.182 4.288 4.470 -0.000 0.000 0.222 218 S C 1.427 176.021 174.600 -0.011 0.000 1.038 218 S CA 1.285 59.477 58.200 -0.013 0.000 1.051 218 S CB -0.030 63.170 63.200 -0.000 0.000 0.944 218 S HN 0.597 nan 8.310 nan 0.000 0.433 219 K N 0.725 121.120 120.400 -0.007 0.000 2.360 219 K HA -0.060 4.260 4.320 -0.000 0.000 0.201 219 K C 1.268 177.861 176.600 -0.012 0.000 1.046 219 K CA 0.984 57.268 56.287 -0.005 0.000 0.945 219 K CB -0.137 32.362 32.500 -0.002 0.000 0.750 219 K HN 0.267 nan 8.250 nan 0.000 0.464 220 D N 1.097 121.485 120.400 -0.018 0.000 2.123 220 D HA -0.032 4.608 4.640 -0.000 0.000 0.200 220 D C 0.665 176.945 176.300 -0.033 0.000 0.976 220 D CA 0.614 54.600 54.000 -0.024 0.000 0.831 220 D CB -0.020 40.764 40.800 -0.026 0.000 0.974 220 D HN 0.144 nan 8.370 nan 0.000 0.469 221 I N 2.118 122.663 120.570 -0.041 0.000 2.769 221 I HA -0.069 4.101 4.170 -0.000 0.000 0.285 221 I C 1.896 177.983 176.117 -0.049 0.000 1.173 221 I CA 0.169 61.434 61.300 -0.057 0.000 1.389 221 I CB 0.564 38.518 38.000 -0.076 0.000 1.404 221 I HN -0.094 nan 8.210 nan 0.000 0.544 222 R N 5.329 125.795 120.500 -0.057 0.000 2.075 222 R HA 0.105 4.445 4.340 -0.000 0.000 0.226 222 R C 0.641 176.903 176.300 -0.063 0.000 1.114 222 R CA 0.990 57.060 56.100 -0.050 0.000 0.972 222 R CB 0.305 30.574 30.300 -0.052 0.000 0.869 222 R HN 0.877 nan 8.270 nan 0.000 0.437 223 G N 0.476 109.211 108.800 -0.108 0.000 2.299 223 G HA2 0.229 4.189 3.960 -0.000 0.000 0.312 223 G HA3 0.229 4.189 3.960 -0.000 0.000 0.312 223 G C -0.892 173.865 174.900 -0.237 0.000 1.654 223 G CA -0.868 44.139 45.100 -0.155 0.000 0.912 223 G HN 0.078 nan 8.290 nan 0.000 0.667 224 I N 0.813 121.253 120.570 -0.217 0.000 2.882 224 I HA 0.499 4.669 4.170 -0.000 0.000 0.286 224 I C 0.661 176.573 176.117 -0.341 0.000 1.139 224 I CA -0.031 61.127 61.300 -0.238 0.000 1.379 224 I CB 1.578 39.464 38.000 -0.190 0.000 1.410 224 I HN 0.387 nan 8.210 nan 0.000 0.594 225 S N 3.139 118.672 115.700 -0.277 0.000 2.653 225 S HA 0.425 4.895 4.470 -0.000 0.000 0.268 225 S C -0.746 173.763 174.600 -0.152 0.000 1.153 225 S CA -0.522 57.519 58.200 -0.265 0.000 1.036 225 S CB 1.136 64.128 63.200 -0.346 0.000 1.103 225 S HN 0.290 nan 8.310 nan 0.000 0.466 226 V N 3.366 123.210 119.914 -0.117 0.000 2.713 226 V HA 0.725 4.845 4.120 -0.000 0.000 0.307 226 V C 0.002 176.051 176.094 -0.075 0.000 1.052 226 V CA -0.491 61.743 62.300 -0.109 0.000 0.967 226 V CB 2.127 33.860 31.823 -0.149 0.000 1.019 226 V HN 0.837 nan 8.190 nan 0.000 0.459 227 T N 4.337 118.855 114.554 -0.060 0.000 2.949 227 T HA 0.524 4.873 4.350 -0.000 0.000 0.300 227 T C -0.552 174.133 174.700 -0.024 0.000 0.988 227 T CA -0.133 61.947 62.100 -0.033 0.000 0.993 227 T CB 0.916 69.774 68.868 -0.017 0.000 0.984 227 T HN 0.384 nan 8.240 nan 0.000 0.442 228 I N 4.953 125.510 120.570 -0.022 0.000 2.304 228 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 228 I C -0.265 175.867 176.117 0.026 0.000 1.018 228 I CA -0.868 60.427 61.300 -0.008 0.000 1.260 228 I CB 0.816 38.799 38.000 -0.028 0.000 1.390 228 I HN 0.611 nan 8.210 nan 0.000 0.475 229 N N 7.503 126.239 118.700 0.061 0.000 2.457 229 N HA 0.276 5.016 4.740 -0.000 0.000 0.250 229 N C -0.736 174.854 175.510 0.133 0.000 0.982 229 N CA -0.681 52.422 53.050 0.088 0.000 0.941 229 N CB 1.246 39.786 38.487 0.088 0.000 1.120 229 N HN 0.539 nan 8.380 nan 0.000 0.505 230 Q N 0.000 119.858 119.800 0.096 0.000 2.315 230 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 230 Q CA 0.000 55.859 55.803 0.094 0.000 1.022 230 Q CB 0.000 28.769 28.738 0.052 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481