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 3mn3_1_A DATA FIRST_RESID 50 DATA SEQUENCE AHIGNYQIVK TLGEGSFGKV KLAYHTTTGQ KVALKIINXX XXXXXXXXXX DATA SEQUENCE IEREISYLRL LRHPHIIKLY DVIKSKDEII MVIEYAGNEL FDYIVQRDKM DATA SEQUENCE SEQEARRFFQ QIISAVEYCH RHKIVHRDLK PENLLLDEHL NVKIADFGLX DATA SEQUENCE XXXXXXNFLK TSCGSPNYAA PEVISGKLYA GPEVDVWSCG VILYVMLCRR DATA SEQUENCE LPFDDESIPV LFKNISNGVY TLPKFLSPGA AGLIKRMLIV NPLNRISIHE DATA SEQUENCE IMQDDWFKVD LPEYLLPPDL K 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 50 A HA 0.000 nan 4.320 nan 0.000 0.244 50 A C 0.000 177.408 177.584 -0.294 0.000 1.274 50 A CA 0.000 51.953 52.037 -0.140 0.000 0.836 50 A CB 0.000 18.930 19.000 -0.116 0.000 0.831 51 H N -0.928 118.134 119.070 -0.014 0.000 2.538 51 H HA 0.812 5.377 4.556 0.016 0.000 0.353 51 H C -1.004 174.331 175.328 0.012 0.000 1.109 51 H CA -0.256 55.788 56.048 -0.006 0.000 1.192 51 H CB 1.770 31.519 29.762 -0.021 0.000 1.555 51 H HN 0.258 nan 8.280 nan 0.000 0.518 52 I N 2.298 122.960 120.570 0.153 0.000 2.586 52 I HA 0.353 4.533 4.170 0.016 0.000 0.288 52 I C 0.834 177.055 176.117 0.173 0.000 1.147 52 I CA -0.282 61.098 61.300 0.133 0.000 1.047 52 I CB 1.776 39.838 38.000 0.103 0.000 1.244 52 I HN 0.912 nan 8.210 nan 0.000 0.429 53 G N 5.809 114.675 108.800 0.110 0.000 2.672 53 G HA2 -0.345 3.625 3.960 0.016 0.000 0.324 53 G HA3 -0.345 3.625 3.960 0.016 0.000 0.324 53 G C 0.480 175.341 174.900 -0.065 0.000 1.286 53 G CA 0.559 45.695 45.100 0.060 0.000 1.004 53 G HN 0.652 nan 8.290 nan 0.000 0.548 54 N N 1.263 119.779 118.700 -0.307 0.000 2.389 54 N HA 0.331 5.081 4.740 0.016 0.000 0.237 54 N C -0.832 174.087 175.510 -0.986 0.000 1.148 54 N CA 0.448 53.072 53.050 -0.710 0.000 0.854 54 N CB -0.076 37.843 38.487 -0.947 0.000 1.115 54 N HN 0.479 nan 8.380 nan 0.000 0.492 55 Y N -0.264 119.973 120.300 -0.104 0.000 2.492 55 Y HA 0.332 4.892 4.550 0.016 0.000 0.346 55 Y C 0.110 175.941 175.900 -0.116 0.000 0.997 55 Y CA -1.099 56.946 58.100 -0.092 0.000 1.025 55 Y CB 1.848 40.276 38.460 -0.053 0.000 1.263 55 Y HN -0.128 nan 8.280 nan 0.000 0.454 56 Q N 3.494 123.283 119.800 -0.018 0.000 2.341 56 Q HA 0.533 4.883 4.340 0.016 0.000 0.268 56 Q C -1.437 174.420 176.000 -0.240 0.000 1.013 56 Q CA -0.581 55.066 55.803 -0.260 0.000 0.798 56 Q CB 1.117 29.716 28.738 -0.232 0.000 1.253 56 Q HN 0.781 nan 8.270 nan 0.000 0.457 57 I N 4.051 124.472 120.570 -0.249 0.000 2.588 57 I HA 0.001 4.181 4.170 0.016 0.000 0.283 57 I C 0.620 176.575 176.117 -0.270 0.000 1.119 57 I CA -0.103 61.066 61.300 -0.217 0.000 1.419 57 I CB 1.212 39.123 38.000 -0.148 0.000 1.394 57 I HN 0.595 nan 8.210 nan 0.000 0.562 58 V N 5.095 124.826 119.914 -0.304 0.000 2.870 58 V HA 0.180 4.310 4.120 0.016 0.000 0.232 58 V C 0.177 176.155 176.094 -0.192 0.000 1.161 58 V CA 0.687 62.791 62.300 -0.327 0.000 1.204 58 V CB 0.008 31.513 31.823 -0.530 0.000 1.003 58 V HN 0.908 nan 8.190 nan 0.000 0.499 59 K N -0.976 119.330 120.400 -0.157 0.000 2.571 59 K HA 0.471 4.801 4.320 0.016 0.000 0.289 59 K C -1.432 175.134 176.600 -0.057 0.000 1.028 59 K CA -0.610 55.625 56.287 -0.086 0.000 0.895 59 K CB 1.683 34.146 32.500 -0.061 0.000 1.534 59 K HN -0.017 nan 8.250 nan 0.000 0.421 60 T N 2.106 116.645 114.554 -0.026 0.000 2.867 60 T HA 0.547 4.907 4.350 0.016 0.000 0.282 60 T C -0.569 174.143 174.700 0.020 0.000 1.000 60 T CA -0.746 61.351 62.100 -0.005 0.000 1.042 60 T CB 0.621 69.488 68.868 -0.003 0.000 0.973 60 T HN 0.505 nan 8.240 nan 0.000 0.465 61 L N 0.193 121.437 121.223 0.036 0.000 2.502 61 L HA 0.975 5.325 4.340 0.016 0.000 0.253 61 L C -0.186 176.712 176.870 0.046 0.000 1.070 61 L CA -1.325 53.545 54.840 0.051 0.000 0.871 61 L CB 0.798 42.907 42.059 0.084 0.000 1.487 61 L HN 0.705 nan 8.230 nan 0.000 0.408 62 G N -0.470 108.356 108.800 0.043 0.000 2.371 62 G HA2 0.628 4.597 3.960 0.016 0.000 0.326 62 G HA3 0.628 4.597 3.960 0.016 0.000 0.326 62 G C -0.904 174.020 174.900 0.039 0.000 1.127 62 G CA -0.279 44.848 45.100 0.045 0.000 0.885 62 G HN 0.653 nan 8.290 nan 0.000 0.477 63 E N 1.681 121.919 120.200 0.063 0.000 2.795 63 E HA 0.387 4.747 4.350 0.016 0.000 0.226 63 E C 1.007 177.691 176.600 0.139 0.000 1.088 63 E CA 0.008 56.450 56.400 0.069 0.000 0.812 63 E CB 1.067 30.788 29.700 0.035 0.000 1.328 63 E HN 0.930 nan 8.360 nan 0.000 0.410 64 G N 2.131 110.970 108.800 0.066 0.000 2.652 64 G HA2 -0.462 3.507 3.960 0.016 0.000 0.318 64 G HA3 -0.462 3.507 3.960 0.016 0.000 0.318 64 G C 1.125 176.050 174.900 0.042 0.000 1.295 64 G CA 0.739 45.863 45.100 0.040 0.000 0.999 64 G HN 0.605 nan 8.290 nan 0.000 0.548 65 S N -0.192 115.495 115.700 -0.021 0.000 2.547 65 S HA 0.151 4.631 4.470 0.016 0.000 0.235 65 S C 1.888 176.414 174.600 -0.123 0.000 0.980 65 S CA 1.820 59.968 58.200 -0.088 0.000 0.941 65 S CB -0.253 62.859 63.200 -0.147 0.000 0.763 65 S HN 0.516 nan 8.310 nan 0.000 0.532 66 F N 2.543 122.515 119.950 0.036 0.000 2.710 66 F HA 0.313 4.849 4.527 0.016 0.000 0.298 66 F C 2.065 177.860 175.800 -0.008 0.000 1.137 66 F CA 0.282 58.253 58.000 -0.048 0.000 1.444 66 F CB -0.751 38.144 39.000 -0.176 0.000 1.111 66 F HN 0.481 nan 8.300 nan 0.000 0.580 67 G N 0.626 109.514 108.800 0.147 0.000 2.564 67 G HA2 -0.340 3.630 3.960 0.016 0.000 0.273 67 G HA3 -0.340 3.630 3.960 0.016 0.000 0.273 67 G C -0.099 174.856 174.900 0.091 0.000 1.242 67 G CA -0.464 44.698 45.100 0.104 0.000 0.951 67 G HN 0.242 nan 8.290 nan 0.000 0.564 68 K N 0.728 121.170 120.400 0.071 0.000 2.419 68 K HA 0.394 4.724 4.320 0.016 0.000 0.282 68 K C 0.624 177.248 176.600 0.040 0.000 1.056 68 K CA 0.436 56.754 56.287 0.051 0.000 1.035 68 K CB 0.697 33.222 32.500 0.042 0.000 0.921 68 K HN 0.975 nan 8.250 nan 0.000 0.472 69 V N -0.217 119.713 119.914 0.028 0.000 3.126 69 V HA 0.521 4.651 4.120 0.016 0.000 0.314 69 V C -0.732 175.358 176.094 -0.007 0.000 1.138 69 V CA -1.242 61.057 62.300 -0.001 0.000 1.034 69 V CB 1.920 33.730 31.823 -0.022 0.000 1.075 69 V HN 0.555 nan 8.190 nan 0.000 0.442 70 K N 2.002 122.381 120.400 -0.035 0.000 2.307 70 K HA 0.582 4.911 4.320 0.016 0.000 0.263 70 K C -1.011 175.542 176.600 -0.077 0.000 0.973 70 K CA -0.783 55.472 56.287 -0.053 0.000 0.846 70 K CB 1.895 34.355 32.500 -0.067 0.000 1.100 70 K HN 0.712 nan 8.250 nan 0.000 0.438 71 L N 3.052 124.223 121.223 -0.088 0.000 2.462 71 L HA 0.274 4.624 4.340 0.016 0.000 0.272 71 L C -0.730 175.996 176.870 -0.241 0.000 1.166 71 L CA 0.744 55.473 54.840 -0.186 0.000 0.880 71 L CB 0.272 42.179 42.059 -0.254 0.000 1.142 71 L HN 0.768 nan 8.230 nan 0.000 0.473 72 A N 4.285 126.981 122.820 -0.206 0.000 2.498 72 A HA 0.694 5.023 4.320 0.016 0.000 0.298 72 A C -1.754 175.870 177.584 0.068 0.000 1.075 72 A CA -0.557 51.387 52.037 -0.155 0.000 0.714 72 A CB 0.968 19.922 19.000 -0.077 0.000 1.299 72 A HN 0.534 nan 8.150 nan 0.000 0.407 73 Y N 1.519 121.818 120.300 -0.001 0.000 2.331 73 Y HA 0.304 4.863 4.550 0.016 0.000 0.338 73 Y C 0.933 176.907 175.900 0.123 0.000 0.992 73 Y CA -0.992 57.129 58.100 0.035 0.000 1.121 73 Y CB 0.602 39.048 38.460 -0.023 0.000 1.184 73 Y HN 0.739 nan 8.280 nan 0.000 0.469 74 H N 1.626 120.844 119.070 0.247 0.000 3.001 74 H HA -0.048 4.518 4.556 0.016 0.000 0.334 74 H C 0.617 175.928 175.328 -0.028 0.000 1.034 74 H CA 1.222 57.275 56.048 0.009 0.000 1.420 74 H CB 1.107 30.833 29.762 -0.059 0.000 1.405 74 H HN 0.763 nan 8.280 nan 0.000 0.593 75 T N 2.951 117.212 114.554 -0.488 0.000 3.113 75 T HA 0.006 4.365 4.350 0.016 0.000 0.256 75 T C 1.168 175.813 174.700 -0.093 0.000 1.131 75 T CA 1.303 63.273 62.100 -0.217 0.000 1.074 75 T CB 0.262 68.982 68.868 -0.246 0.000 0.944 75 T HN 0.678 nan 8.240 nan 0.000 0.516 76 T N -0.298 114.278 114.554 0.037 0.000 3.098 76 T HA 0.037 4.396 4.350 0.016 0.000 0.246 76 T C 2.170 176.951 174.700 0.135 0.000 0.983 76 T CA 0.845 63.020 62.100 0.124 0.000 1.094 76 T CB -0.059 68.902 68.868 0.155 0.000 1.035 76 T HN 0.465 nan 8.240 nan 0.000 0.456 77 T N -0.535 114.155 114.554 0.227 0.000 3.057 77 T HA 0.372 4.731 4.350 0.016 0.000 0.254 77 T C 1.941 176.636 174.700 -0.009 0.000 1.094 77 T CA 0.993 63.096 62.100 0.006 0.000 1.088 77 T CB -0.225 68.540 68.868 -0.173 0.000 0.934 77 T HN 0.574 nan 8.240 nan 0.000 0.497 78 G N 1.368 110.195 108.800 0.045 0.000 2.155 78 G HA2 -0.320 3.649 3.960 0.016 0.000 0.257 78 G HA3 -0.320 3.649 3.960 0.016 0.000 0.257 78 G C -0.114 174.726 174.900 -0.100 0.000 0.983 78 G CA 0.387 45.452 45.100 -0.057 0.000 0.676 78 G HN 0.940 nan 8.290 nan 0.000 0.528 79 Q N 0.570 120.364 119.800 -0.011 0.000 2.311 79 Q HA 0.347 4.697 4.340 0.016 0.000 0.272 79 Q C 0.459 176.489 176.000 0.049 0.000 1.012 79 Q CA -0.014 55.773 55.803 -0.028 0.000 0.891 79 Q CB 0.342 29.035 28.738 -0.075 0.000 1.201 79 Q HN 0.446 nan 8.270 nan 0.000 0.391 80 K N 2.136 122.538 120.400 0.003 0.000 2.326 80 K HA 0.349 4.678 4.320 0.016 0.000 0.275 80 K C -0.933 175.712 176.600 0.075 0.000 1.018 80 K CA -0.307 55.996 56.287 0.027 0.000 0.962 80 K CB 1.316 33.744 32.500 -0.120 0.000 0.953 80 K HN 0.365 nan 8.250 nan 0.000 0.475 81 V N 1.002 120.939 119.914 0.038 0.000 3.120 81 V HA 0.526 4.656 4.120 0.016 0.000 0.303 81 V C -1.436 174.657 176.094 -0.002 0.000 1.238 81 V CA -0.875 61.466 62.300 0.069 0.000 1.008 81 V CB 2.243 34.025 31.823 -0.069 0.000 1.064 81 V HN 0.911 nan 8.190 nan 0.000 0.434 82 A N 4.402 127.230 122.820 0.014 0.000 2.330 82 A HA 0.900 5.230 4.320 0.016 0.000 0.327 82 A C -1.141 176.348 177.584 -0.159 0.000 1.155 82 A CA -0.509 51.497 52.037 -0.052 0.000 0.803 82 A CB 0.870 19.853 19.000 -0.029 0.000 1.208 82 A HN 0.742 nan 8.150 nan 0.000 0.477 83 L N 2.129 123.260 121.223 -0.154 0.000 2.280 83 L HA 0.441 4.791 4.340 0.016 0.000 0.287 83 L C -0.020 176.782 176.870 -0.114 0.000 1.023 83 L CA -0.824 53.920 54.840 -0.159 0.000 0.819 83 L CB 1.392 43.362 42.059 -0.148 0.000 1.212 83 L HN 0.621 nan 8.230 nan 0.000 0.420 84 K N 4.922 125.248 120.400 -0.124 0.000 2.268 84 K HA 0.482 4.811 4.320 0.016 0.000 0.276 84 K C -0.804 175.776 176.600 -0.033 0.000 1.080 84 K CA -0.074 56.169 56.287 -0.072 0.000 0.910 84 K CB 0.328 32.772 32.500 -0.093 0.000 1.163 84 K HN 0.455 nan 8.250 nan 0.000 0.465 85 I N 6.088 126.651 120.570 -0.011 0.000 2.304 85 I HA 0.290 4.469 4.170 0.016 0.000 0.291 85 I C -0.147 175.984 176.117 0.024 0.000 1.018 85 I CA -0.649 60.654 61.300 0.004 0.000 1.260 85 I CB 0.832 38.832 38.000 0.001 0.000 1.390 85 I HN 0.351 nan 8.210 nan 0.000 0.475 86 I N 6.819 127.409 120.570 0.033 0.000 2.339 86 I HA 0.322 4.502 4.170 0.016 0.000 0.290 86 I C -0.118 176.018 176.117 0.032 0.000 0.994 86 I CA -0.392 60.933 61.300 0.042 0.000 1.191 86 I CB 0.796 38.831 38.000 0.059 0.000 1.343 86 I HN 0.682 nan 8.210 nan 0.000 0.458 101 E N 2.598 122.830 120.200 0.053 0.000 2.049 101 E HA -0.241 4.119 4.350 0.016 0.000 0.198 101 E C 2.138 178.778 176.600 0.068 0.000 1.007 101 E CA 2.297 58.733 56.400 0.059 0.000 0.809 101 E CB -0.008 29.717 29.700 0.042 0.000 0.749 101 E HN 0.294 nan 8.360 nan 0.000 0.450 102 R N -0.082 120.447 120.500 0.049 0.000 2.075 102 R HA -0.122 4.227 4.340 0.016 0.000 0.232 102 R C 2.195 178.543 176.300 0.080 0.000 1.126 102 R CA 1.521 57.655 56.100 0.058 0.000 0.963 102 R CB -0.059 30.254 30.300 0.022 0.000 0.858 102 R HN 0.178 nan 8.270 nan 0.000 0.435 103 E N 0.350 120.569 120.200 0.031 0.000 2.153 103 E HA -0.177 4.183 4.350 0.016 0.000 0.194 103 E C 1.928 178.648 176.600 0.200 0.000 0.988 103 E CA 0.908 57.313 56.400 0.009 0.000 0.811 103 E CB -0.056 29.521 29.700 -0.204 0.000 0.746 103 E HN 0.301 nan 8.360 nan 0.000 0.466 104 I N 0.874 121.572 120.570 0.215 0.000 2.202 104 I HA -0.216 3.964 4.170 0.016 0.000 0.242 104 I C 2.326 178.551 176.117 0.181 0.000 1.091 104 I CA 1.044 62.480 61.300 0.227 0.000 1.368 104 I CB -0.359 37.740 38.000 0.164 0.000 1.058 104 I HN -0.092 nan 8.210 nan 0.000 0.410 105 S N -0.813 114.976 115.700 0.148 0.000 2.370 105 S HA -0.237 4.243 4.470 0.016 0.000 0.226 105 S C 2.062 176.734 174.600 0.120 0.000 1.033 105 S CA 1.275 59.544 58.200 0.115 0.000 1.011 105 S CB -0.533 62.725 63.200 0.097 0.000 0.852 105 S HN 0.425 nan 8.310 nan 0.000 0.457 106 Y N 1.203 121.539 120.300 0.059 0.000 2.293 106 Y HA -0.042 4.518 4.550 0.016 0.000 0.291 106 Y C 2.095 178.046 175.900 0.084 0.000 1.137 106 Y CA 0.924 59.056 58.100 0.054 0.000 1.202 106 Y CB -0.139 38.335 38.460 0.023 0.000 0.990 106 Y HN 0.204 nan 8.280 nan 0.000 0.537 107 L N 0.307 121.705 121.223 0.293 0.000 2.109 107 L HA -0.099 4.251 4.340 0.016 0.000 0.207 107 L C 2.196 179.150 176.870 0.140 0.000 1.086 107 L CA 1.514 56.511 54.840 0.260 0.000 0.760 107 L CB -0.528 41.746 42.059 0.358 0.000 0.910 107 L HN -0.002 nan 8.230 nan 0.000 0.437 108 R N -0.488 120.074 120.500 0.104 0.000 2.170 108 R HA -0.133 4.217 4.340 0.016 0.000 0.242 108 R C 2.117 178.431 176.300 0.023 0.000 1.145 108 R CA 1.621 57.753 56.100 0.054 0.000 0.984 108 R CB -0.557 29.773 30.300 0.050 0.000 0.869 108 R HN 0.432 nan 8.270 nan 0.000 0.455 109 L N 0.721 121.940 121.223 -0.007 0.000 2.376 109 L HA -0.039 4.311 4.340 0.016 0.000 0.219 109 L C 0.757 177.627 176.870 0.001 0.000 1.133 109 L CA 0.391 55.200 54.840 -0.052 0.000 0.816 109 L CB -0.117 41.828 42.059 -0.189 0.000 0.933 109 L HN 0.109 nan 8.230 nan 0.000 0.449 110 L N 1.422 122.676 121.223 0.052 0.000 2.334 110 L HA 0.175 4.525 4.340 0.016 0.000 0.286 110 L C 0.031 176.917 176.870 0.027 0.000 1.108 110 L CA 0.172 55.076 54.840 0.107 0.000 0.875 110 L CB 0.094 42.230 42.059 0.128 0.000 1.246 110 L HN 0.106 nan 8.230 nan 0.000 0.439 111 R N 2.104 122.607 120.500 0.004 0.000 2.564 111 R HA 0.325 4.675 4.340 0.016 0.000 0.282 111 R C -0.762 175.342 176.300 -0.327 0.000 1.573 111 R CA -0.397 55.645 56.100 -0.098 0.000 1.588 111 R CB 0.621 30.915 30.300 -0.010 0.000 1.154 111 R HN 0.438 nan 8.270 nan 0.000 0.606 112 H N 1.383 120.148 119.070 -0.508 0.000 2.717 112 H HA 0.259 4.824 4.556 0.016 0.000 0.366 112 H C -2.112 173.043 175.328 -0.287 0.000 1.132 112 H CA -2.232 53.477 56.048 -0.564 0.000 1.180 112 H CB 2.678 31.921 29.762 -0.864 0.000 1.678 112 H HN 0.075 nan 8.280 nan 0.000 0.537 113 P HA -0.062 nan 4.420 nan 0.000 0.226 113 P C 0.296 177.246 177.300 -0.583 0.000 1.146 113 P CA 1.220 64.006 63.100 -0.523 0.000 0.773 113 P CB 0.176 31.585 31.700 -0.485 0.000 0.772 114 H N -1.880 117.298 119.070 0.179 0.000 2.567 114 H HA 0.361 4.928 4.556 0.017 0.000 0.267 114 H C 0.293 175.701 175.328 0.133 0.000 1.148 114 H CA -0.287 55.879 56.048 0.197 0.000 1.031 114 H CB 0.672 30.575 29.762 0.233 0.000 1.691 114 H HN 0.186 nan 8.280 nan 0.000 0.588 115 I N 1.901 122.555 120.570 0.139 0.000 2.436 115 I HA 0.160 4.340 4.170 0.016 0.000 0.289 115 I C 0.225 176.346 176.117 0.008 0.000 1.010 115 I CA -0.908 60.430 61.300 0.064 0.000 1.098 115 I CB 2.537 40.561 38.000 0.040 0.000 1.266 115 I HN -0.119 nan 8.210 nan 0.000 0.434 116 I N 5.628 126.210 120.570 0.020 0.000 2.906 116 I HA -0.088 4.092 4.170 0.016 0.000 0.301 116 I C 0.599 176.657 176.117 -0.099 0.000 1.221 116 I CA 0.834 62.104 61.300 -0.051 0.000 1.435 116 I CB -0.349 37.654 38.000 0.005 0.000 1.345 116 I HN 0.618 nan 8.210 nan 0.000 0.558 117 K N 5.975 126.228 120.400 -0.245 0.000 2.130 117 K HA 0.351 4.681 4.320 0.016 0.000 0.268 117 K C -0.822 175.507 176.600 -0.452 0.000 0.983 117 K CA -0.909 55.198 56.287 -0.300 0.000 0.893 117 K CB 1.413 33.703 32.500 -0.351 0.000 1.066 117 K HN 0.333 nan 8.250 nan 0.000 0.450 118 L N 4.842 125.898 121.223 -0.277 0.000 2.281 118 L HA 0.168 4.518 4.340 0.016 0.000 0.285 118 L C -0.196 176.560 176.870 -0.189 0.000 1.074 118 L CA 0.293 54.989 54.840 -0.241 0.000 0.817 118 L CB 0.471 42.488 42.059 -0.070 0.000 1.168 118 L HN 0.699 nan 8.230 nan 0.000 0.434 119 Y N 1.799 122.070 120.300 -0.047 0.000 2.262 119 Y HA 0.259 4.819 4.550 0.016 0.000 0.295 119 Y C 0.728 176.636 175.900 0.013 0.000 1.121 119 Y CA 0.095 58.187 58.100 -0.014 0.000 1.144 119 Y CB 0.187 38.642 38.460 -0.008 0.000 1.043 119 Y HN 0.645 nan 8.280 nan 0.000 0.528 120 D N -2.208 118.295 120.400 0.170 0.000 2.653 120 D HA 0.419 5.068 4.640 0.016 0.000 0.258 120 D C -1.835 174.510 176.300 0.075 0.000 1.252 120 D CA -0.396 53.678 54.000 0.125 0.000 0.777 120 D CB 1.950 42.850 40.800 0.165 0.000 1.339 120 D HN -0.286 nan 8.370 nan 0.000 0.422 121 V N 2.357 122.314 119.914 0.071 0.000 2.483 121 V HA 0.540 4.669 4.120 0.016 0.000 0.297 121 V C -0.108 176.024 176.094 0.063 0.000 1.027 121 V CA -0.583 61.750 62.300 0.056 0.000 0.855 121 V CB 1.421 33.278 31.823 0.056 0.000 0.995 121 V HN 0.430 nan 8.190 nan 0.000 0.424 122 I N 5.291 125.896 120.570 0.058 0.000 2.377 122 I HA 0.478 4.658 4.170 0.016 0.000 0.293 122 I C -0.089 176.057 176.117 0.048 0.000 0.987 122 I CA -0.743 60.594 61.300 0.062 0.000 1.185 122 I CB 1.649 39.696 38.000 0.078 0.000 1.341 122 I HN 0.379 nan 8.210 nan 0.000 0.455 123 K N 4.248 124.675 120.400 0.045 0.000 2.264 123 K HA 0.219 4.549 4.320 0.016 0.000 0.277 123 K C 0.382 177.003 176.600 0.034 0.000 1.067 123 K CA -0.176 56.133 56.287 0.037 0.000 0.900 123 K CB 1.673 34.194 32.500 0.035 0.000 1.124 123 K HN 0.530 nan 8.250 nan 0.000 0.469 124 S N 3.486 119.205 115.700 0.032 0.000 2.634 124 S HA -0.039 4.440 4.470 0.016 0.000 0.221 124 S C 0.368 174.983 174.600 0.024 0.000 0.952 124 S CA -0.246 57.971 58.200 0.028 0.000 0.930 124 S CB -0.535 62.681 63.200 0.028 0.000 0.780 124 S HN 0.662 nan 8.310 nan 0.000 0.498 125 K N 0.034 120.448 120.400 0.023 0.000 3.071 125 K HA -0.241 4.088 4.320 0.016 0.000 0.262 125 K C -0.406 176.205 176.600 0.018 0.000 0.977 125 K CA 1.448 57.747 56.287 0.020 0.000 0.721 125 K CB -1.968 30.543 32.500 0.018 0.000 1.293 125 K HN 0.431 nan 8.250 nan 0.000 0.475 126 D N -0.562 119.850 120.400 0.020 0.000 1.149 126 D HA -0.021 4.629 4.640 0.016 0.000 0.854 126 D C -0.811 175.501 176.300 0.020 0.000 0.417 126 D CA 1.185 55.196 54.000 0.018 0.000 1.373 126 D CB 0.310 41.121 40.800 0.017 0.000 1.015 126 D HN 0.612 nan 8.370 nan 0.000 0.406 127 E N 0.506 120.720 120.200 0.023 0.000 2.408 127 E HA 0.587 4.947 4.350 0.016 0.000 0.275 127 E C -0.716 175.901 176.600 0.028 0.000 0.935 127 E CA -0.816 55.599 56.400 0.024 0.000 0.775 127 E CB 2.483 32.196 29.700 0.022 0.000 1.277 127 E HN -0.015 nan 8.360 nan 0.000 0.455 128 I N 1.976 122.565 120.570 0.032 0.000 2.354 128 I HA 0.344 4.524 4.170 0.016 0.000 0.292 128 I C -0.524 175.610 176.117 0.029 0.000 0.989 128 I CA -0.826 60.496 61.300 0.036 0.000 1.188 128 I CB 0.947 38.974 38.000 0.046 0.000 1.342 128 I HN 0.369 nan 8.210 nan 0.000 0.457 129 I N 6.758 127.342 120.570 0.023 0.000 2.355 129 I HA 0.355 4.535 4.170 0.016 0.000 0.288 129 I C -0.226 175.887 176.117 -0.008 0.000 0.999 129 I CA -0.325 60.977 61.300 0.003 0.000 1.163 129 I CB 1.331 39.332 38.000 0.001 0.000 1.316 129 I HN 0.444 nan 8.210 nan 0.000 0.454 130 M N 6.178 125.757 119.600 -0.035 0.000 2.146 130 M HA 0.340 4.830 4.480 0.016 0.000 0.357 130 M C -0.647 175.579 176.300 -0.124 0.000 1.261 130 M CA -0.596 54.664 55.300 -0.065 0.000 1.106 130 M CB 1.333 33.878 32.600 -0.092 0.000 1.612 130 M HN 0.253 nan 8.290 nan 0.000 0.470 131 V N 5.997 125.852 119.914 -0.098 0.000 2.304 131 V HA 0.424 4.554 4.120 0.016 0.000 0.269 131 V C -0.027 176.016 176.094 -0.084 0.000 1.036 131 V CA -0.531 61.699 62.300 -0.117 0.000 0.840 131 V CB -0.276 31.487 31.823 -0.100 0.000 1.036 131 V HN 0.775 nan 8.190 nan 0.000 0.466 132 I N 0.281 120.725 120.570 -0.211 0.000 3.023 132 I HA 0.706 4.885 4.170 0.016 0.000 0.312 132 I C 0.160 176.079 176.117 -0.330 0.000 1.056 132 I CA -1.058 59.988 61.300 -0.423 0.000 1.033 132 I CB 1.611 39.189 38.000 -0.704 0.000 1.233 132 I HN 0.437 nan 8.210 nan 0.000 0.462 133 E N 1.532 121.414 120.200 -0.529 0.000 2.414 133 E HA -0.018 4.341 4.350 0.016 0.000 0.263 133 E C -1.552 175.012 176.600 -0.060 0.000 1.000 133 E CA -0.095 56.161 56.400 -0.240 0.000 0.914 133 E CB 0.532 30.049 29.700 -0.305 0.000 0.948 133 E HN 0.540 nan 8.360 nan 0.000 0.444 134 Y N 3.160 123.447 120.300 -0.021 0.000 2.336 134 Y HA 0.462 5.022 4.550 0.017 0.000 0.335 134 Y C -0.910 174.966 175.900 -0.040 0.000 1.046 134 Y CA -0.625 57.453 58.100 -0.038 0.000 1.198 134 Y CB 1.012 39.477 38.460 0.008 0.000 1.182 134 Y HN 0.430 nan 8.280 nan 0.000 0.502 135 A N 4.303 126.662 122.820 -0.768 0.000 2.530 135 A HA 0.510 4.840 4.320 0.016 0.000 0.279 135 A C 0.373 177.547 177.584 -0.682 0.000 1.109 135 A CA -0.120 51.513 52.037 -0.672 0.000 0.763 135 A CB 0.298 19.118 19.000 -0.300 0.000 1.257 135 A HN 1.106 nan 8.150 nan 0.000 0.424 136 G N 1.175 109.515 108.800 -0.766 0.000 3.088 136 G HA2 0.189 4.158 3.960 0.016 0.000 0.217 136 G HA3 0.189 4.158 3.960 0.016 0.000 0.217 136 G C 0.200 175.019 174.900 -0.134 0.000 1.159 136 G CA -0.016 44.866 45.100 -0.362 0.000 0.760 136 G HN 0.567 nan 8.290 nan 0.000 0.550 137 N N 0.017 118.630 118.700 -0.145 0.000 2.380 137 N HA 0.331 5.080 4.740 0.016 0.000 0.290 137 N C -1.328 174.135 175.510 -0.077 0.000 1.236 137 N CA -0.488 52.525 53.050 -0.062 0.000 0.780 137 N CB 2.427 40.905 38.487 -0.015 0.000 1.438 137 N HN 0.093 nan 8.380 nan 0.000 0.491 138 E N 0.734 120.912 120.200 -0.037 0.000 2.191 138 E HA 0.156 4.515 4.350 0.016 0.000 0.274 138 E C 0.667 177.236 176.600 -0.052 0.000 0.948 138 E CA -0.538 55.822 56.400 -0.067 0.000 0.802 138 E CB 1.652 31.331 29.700 -0.035 0.000 1.137 138 E HN 0.351 nan 8.360 nan 0.000 0.397 139 L N 4.735 125.864 121.223 -0.157 0.000 2.046 139 L HA -0.130 4.220 4.340 0.016 0.000 0.208 139 L C 1.411 178.377 176.870 0.159 0.000 1.077 139 L CA 1.851 56.600 54.840 -0.151 0.000 0.747 139 L CB -0.295 41.571 42.059 -0.322 0.000 0.896 139 L HN 0.646 nan 8.230 nan 0.000 0.432 140 F N 0.048 120.005 119.950 0.012 0.000 2.234 140 F HA -0.118 4.418 4.527 0.016 0.000 0.299 140 F C 2.340 178.178 175.800 0.063 0.000 1.087 140 F CA 0.733 58.765 58.000 0.053 0.000 1.340 140 F CB -1.314 37.723 39.000 0.062 0.000 1.031 140 F HN 0.197 nan 8.300 nan 0.000 0.500 141 D N -0.696 119.846 120.400 0.237 0.000 2.092 141 D HA -0.265 4.385 4.640 0.016 0.000 0.193 141 D C 2.153 178.546 176.300 0.155 0.000 0.994 141 D CA 1.454 55.547 54.000 0.156 0.000 0.828 141 D CB -0.926 39.943 40.800 0.114 0.000 0.963 141 D HN 0.345 nan 8.370 nan 0.000 0.450 142 Y N 1.152 121.486 120.300 0.058 0.000 2.165 142 Y HA -0.193 4.366 4.550 0.015 0.000 0.286 142 Y C 2.250 178.202 175.900 0.087 0.000 1.155 142 Y CA 1.344 59.478 58.100 0.057 0.000 1.164 142 Y CB -0.344 38.129 38.460 0.021 0.000 0.978 142 Y HN -0.065 nan 8.280 nan 0.000 0.513 143 I N -1.155 119.539 120.570 0.205 0.000 2.226 143 I HA -0.314 3.865 4.170 0.016 0.000 0.245 143 I C 2.265 178.390 176.117 0.013 0.000 1.100 143 I CA 1.292 62.667 61.300 0.126 0.000 1.374 143 I CB -0.467 37.660 38.000 0.211 0.000 1.057 143 I HN 0.120 nan 8.210 nan 0.000 0.413 144 V N -0.010 119.926 119.914 0.036 0.000 2.379 144 V HA -0.262 3.868 4.120 0.016 0.000 0.245 144 V C 1.981 178.061 176.094 -0.024 0.000 1.044 144 V CA 1.630 63.936 62.300 0.009 0.000 1.036 144 V CB -0.484 31.363 31.823 0.040 0.000 0.664 144 V HN 0.443 nan 8.190 nan 0.000 0.453 145 Q N -0.569 119.208 119.800 -0.038 0.000 2.491 145 Q HA 0.077 4.427 4.340 0.016 0.000 0.214 145 Q C 0.660 176.596 176.000 -0.107 0.000 0.970 145 Q CA 0.469 56.239 55.803 -0.054 0.000 0.960 145 Q CB 0.116 28.835 28.738 -0.032 0.000 0.996 145 Q HN 0.534 nan 8.270 nan 0.000 0.524 146 R N -0.061 120.357 120.500 -0.137 0.000 2.888 146 R HA 0.213 4.563 4.340 0.016 0.000 0.264 146 R C -0.922 175.323 176.300 -0.092 0.000 1.045 146 R CA -0.845 55.167 56.100 -0.147 0.000 0.962 146 R CB 1.217 31.362 30.300 -0.258 0.000 1.210 146 R HN 0.124 nan 8.270 nan 0.000 0.479 147 D N 0.145 120.498 120.400 -0.077 0.000 2.393 147 D HA 0.034 4.684 4.640 0.016 0.000 0.246 147 D C -0.448 175.812 176.300 -0.066 0.000 1.275 147 D CA -0.601 53.360 54.000 -0.066 0.000 0.979 147 D CB 0.507 41.271 40.800 -0.060 0.000 1.101 147 D HN 0.129 nan 8.370 nan 0.000 0.505 148 K N 0.100 120.452 120.400 -0.081 0.000 2.466 148 K HA -0.007 4.322 4.320 0.016 0.000 0.278 148 K C 0.017 176.583 176.600 -0.057 0.000 1.048 148 K CA -0.017 56.215 56.287 -0.093 0.000 1.088 148 K CB 0.018 32.411 32.500 -0.179 0.000 0.884 148 K HN 0.583 nan 8.250 nan 0.000 0.478 149 M N 2.157 121.753 119.600 -0.007 0.000 2.288 149 M HA 0.233 4.723 4.480 0.016 0.000 0.334 149 M C 0.121 176.442 176.300 0.034 0.000 1.150 149 M CA -0.548 54.775 55.300 0.037 0.000 1.118 149 M CB 1.372 34.047 32.600 0.125 0.000 1.501 149 M HN 0.512 nan 8.290 nan 0.000 0.462 150 S N 0.271 115.991 115.700 0.033 0.000 2.573 150 S HA 0.045 4.524 4.470 0.016 0.000 0.277 150 S C 0.721 175.364 174.600 0.071 0.000 1.346 150 S CA 0.045 58.265 58.200 0.033 0.000 1.034 150 S CB 0.879 64.087 63.200 0.014 0.000 0.879 150 S HN 0.973 nan 8.310 nan 0.000 0.528 151 E N 0.993 121.255 120.200 0.102 0.000 2.130 151 E HA -0.232 4.128 4.350 0.016 0.000 0.196 151 E C 2.179 178.849 176.600 0.117 0.000 0.998 151 E CA 1.685 58.200 56.400 0.192 0.000 0.806 151 E CB -0.109 29.752 29.700 0.268 0.000 0.738 151 E HN 0.810 nan 8.360 nan 0.000 0.459 152 Q N 0.214 120.020 119.800 0.010 0.000 2.167 152 Q HA -0.182 4.167 4.340 0.016 0.000 0.202 152 Q C 1.678 177.605 176.000 -0.122 0.000 0.970 152 Q CA 1.313 57.060 55.803 -0.094 0.000 0.855 152 Q CB -0.312 28.367 28.738 -0.097 0.000 0.911 152 Q HN 0.410 nan 8.270 nan 0.000 0.438 153 E N 1.557 121.708 120.200 -0.083 0.000 2.047 153 E HA -0.066 4.293 4.350 0.016 0.000 0.191 153 E C 2.145 178.647 176.600 -0.164 0.000 0.987 153 E CA 1.117 57.414 56.400 -0.172 0.000 0.799 153 E CB -0.185 29.486 29.700 -0.050 0.000 0.752 153 E HN 0.455 nan 8.360 nan 0.000 0.449 154 A N 1.504 124.371 122.820 0.080 0.000 1.883 154 A HA -0.245 4.085 4.320 0.016 0.000 0.217 154 A C 2.120 179.847 177.584 0.239 0.000 1.186 154 A CA 1.794 53.981 52.037 0.249 0.000 0.624 154 A CB -0.529 18.628 19.000 0.261 0.000 0.822 154 A HN 0.100 nan 8.150 nan 0.000 0.444 155 R N -0.548 120.024 120.500 0.119 0.000 2.091 155 R HA -0.171 4.179 4.340 0.016 0.000 0.238 155 R C 2.447 178.697 176.300 -0.082 0.000 1.136 155 R CA 1.692 57.781 56.100 -0.019 0.000 0.959 155 R CB -0.317 29.660 30.300 -0.537 0.000 0.856 155 R HN 0.568 nan 8.270 nan 0.000 0.437 156 R N -0.485 119.903 120.500 -0.187 0.000 2.094 156 R HA -0.194 4.155 4.340 0.016 0.000 0.239 156 R C 1.979 178.201 176.300 -0.130 0.000 1.137 156 R CA 2.194 58.147 56.100 -0.245 0.000 0.943 156 R CB -0.361 29.719 30.300 -0.367 0.000 0.850 156 R HN 0.195 nan 8.270 nan 0.000 0.433 157 F N -0.251 119.718 119.950 0.031 0.000 2.134 157 F HA -0.138 4.399 4.527 0.016 0.000 0.299 157 F C 2.142 178.001 175.800 0.099 0.000 1.097 157 F CA 0.908 58.936 58.000 0.048 0.000 1.264 157 F CB -1.060 38.011 39.000 0.117 0.000 1.001 157 F HN 0.045 nan 8.300 nan 0.000 0.479 158 F N 1.196 121.283 119.950 0.228 0.000 2.171 158 F HA -0.227 4.309 4.527 0.015 0.000 0.300 158 F C 2.332 178.244 175.800 0.187 0.000 1.090 158 F CA 1.623 59.761 58.000 0.229 0.000 1.293 158 F CB -0.677 38.508 39.000 0.307 0.000 1.013 158 F HN 0.020 nan 8.300 nan 0.000 0.486 159 Q N -0.253 119.529 119.800 -0.029 0.000 2.084 159 Q HA -0.247 4.103 4.340 0.016 0.000 0.202 159 Q C 2.207 178.138 176.000 -0.114 0.000 0.978 159 Q CA 1.964 57.638 55.803 -0.214 0.000 0.844 159 Q CB -0.315 28.147 28.738 -0.460 0.000 0.898 159 Q HN 0.586 nan 8.270 nan 0.000 0.426 160 Q N 0.239 119.934 119.800 -0.174 0.000 2.079 160 Q HA -0.133 4.217 4.340 0.016 0.000 0.200 160 Q C 2.130 178.047 176.000 -0.139 0.000 0.974 160 Q CA 1.085 56.693 55.803 -0.325 0.000 0.840 160 Q CB -0.090 28.240 28.738 -0.679 0.000 0.898 160 Q HN 0.429 nan 8.270 nan 0.000 0.430 161 I N 0.585 121.100 120.570 -0.091 0.000 2.142 161 I HA -0.265 3.915 4.170 0.016 0.000 0.240 161 I C 2.134 178.172 176.117 -0.132 0.000 1.078 161 I CA 0.803 62.061 61.300 -0.069 0.000 1.343 161 I CB -0.320 37.677 38.000 -0.005 0.000 1.046 161 I HN 0.228 nan 8.210 nan 0.000 0.405 162 I N 0.352 120.786 120.570 -0.227 0.000 2.208 162 I HA -0.291 3.888 4.170 0.016 0.000 0.245 162 I C 2.801 178.837 176.117 -0.134 0.000 1.097 162 I CA 1.515 62.670 61.300 -0.243 0.000 1.363 162 I CB -1.309 36.468 38.000 -0.372 0.000 1.051 162 I HN 0.237 nan 8.210 nan 0.000 0.413 163 S N 0.555 116.228 115.700 -0.045 0.000 2.368 163 S HA -0.118 4.362 4.470 0.016 0.000 0.225 163 S C 2.226 176.719 174.600 -0.178 0.000 1.030 163 S CA 1.424 59.636 58.200 0.020 0.000 0.999 163 S CB -0.099 63.200 63.200 0.165 0.000 0.844 163 S HN 0.479 nan 8.310 nan 0.000 0.459 164 A N 0.695 123.321 122.820 -0.324 0.000 1.930 164 A HA 0.022 4.351 4.320 0.016 0.000 0.217 164 A C 2.313 179.731 177.584 -0.276 0.000 1.175 164 A CA 1.653 53.331 52.037 -0.599 0.000 0.627 164 A CB -0.942 17.898 19.000 -0.267 0.000 0.815 164 A HN 0.446 nan 8.150 nan 0.000 0.443 165 V N 0.224 120.010 119.914 -0.212 0.000 2.295 165 V HA -0.226 3.903 4.120 0.016 0.000 0.246 165 V C 2.670 178.518 176.094 -0.410 0.000 1.049 165 V CA 2.174 64.308 62.300 -0.276 0.000 1.024 165 V CB -0.638 31.047 31.823 -0.229 0.000 0.648 165 V HN 0.649 nan 8.190 nan 0.000 0.447 166 E N -0.291 119.768 120.200 -0.236 0.000 2.051 166 E HA -0.272 4.088 4.350 0.016 0.000 0.192 166 E C 2.172 178.777 176.600 0.009 0.000 0.991 166 E CA 1.903 58.237 56.400 -0.110 0.000 0.799 166 E CB -0.346 29.346 29.700 -0.013 0.000 0.748 166 E HN 0.708 nan 8.360 nan 0.000 0.449 167 Y N 0.952 121.202 120.300 -0.082 0.000 2.081 167 Y HA -0.328 4.231 4.550 0.015 0.000 0.280 167 Y C 2.712 178.676 175.900 0.107 0.000 1.163 167 Y CA 2.283 60.410 58.100 0.046 0.000 1.135 167 Y CB -0.665 37.755 38.460 -0.066 0.000 0.970 167 Y HN 0.137 nan 8.280 nan 0.000 0.498 168 C N 0.195 119.539 119.300 0.074 0.000 2.401 168 C HA -0.236 4.234 4.460 0.016 0.000 0.276 168 C C 2.508 177.567 174.990 0.114 0.000 1.233 168 C CA 1.734 60.784 59.018 0.052 0.000 1.753 168 C CB -1.668 26.103 27.740 0.052 0.000 2.029 168 C HN 0.683 nan 8.230 nan 0.000 0.478 169 H N -0.286 118.809 119.070 0.041 0.000 2.326 169 H HA -0.094 4.471 4.556 0.015 0.000 0.301 169 H C 2.620 177.936 175.328 -0.020 0.000 1.081 169 H CA 1.038 57.101 56.048 0.025 0.000 1.334 169 H CB -0.097 29.685 29.762 0.033 0.000 1.385 169 H HN 0.420 nan 8.280 nan 0.000 0.504 170 R N 0.411 120.950 120.500 0.065 0.000 2.081 170 R HA -0.065 4.285 4.340 0.016 0.000 0.235 170 R C 0.290 176.445 176.300 -0.242 0.000 1.131 170 R CA 0.826 56.869 56.100 -0.095 0.000 0.960 170 R CB -0.169 30.036 30.300 -0.158 0.000 0.856 170 R HN 0.425 nan 8.270 nan 0.000 0.436 171 H N 0.132 119.088 119.070 -0.191 0.000 2.546 171 H HA 0.141 4.707 4.556 0.016 0.000 0.365 171 H C 0.055 175.331 175.328 -0.086 0.000 1.220 171 H CA -0.173 55.763 56.048 -0.186 0.000 1.386 171 H CB 0.650 30.210 29.762 -0.337 0.000 1.510 171 H HN -0.341 nan 8.280 nan 0.000 0.591 172 K N 2.309 122.743 120.400 0.055 0.000 2.333 172 K HA 0.241 4.571 4.320 0.016 0.000 0.241 172 K C -0.617 176.052 176.600 0.115 0.000 1.193 172 K CA 0.025 56.349 56.287 0.062 0.000 1.142 172 K CB -0.593 31.931 32.500 0.039 0.000 1.731 172 K HN 0.435 nan 8.250 nan 0.000 0.344 173 I N 2.074 122.735 120.570 0.152 0.000 2.312 173 I HA 0.044 4.223 4.170 0.016 0.000 0.290 173 I C 0.548 176.824 176.117 0.265 0.000 1.008 173 I CA -1.181 60.273 61.300 0.255 0.000 1.226 173 I CB 1.475 39.594 38.000 0.200 0.000 1.371 173 I HN 0.113 nan 8.210 nan 0.000 0.468 174 V N 4.365 124.460 119.914 0.302 0.000 2.644 174 V HA -0.110 4.019 4.120 0.016 0.000 0.303 174 V C 0.723 176.879 176.094 0.103 0.000 1.058 174 V CA -0.123 62.249 62.300 0.119 0.000 1.228 174 V CB -0.318 31.459 31.823 -0.077 0.000 0.861 174 V HN 0.752 nan 8.190 nan 0.000 0.484 175 H N 6.789 125.879 119.070 0.034 0.000 2.964 175 H HA 0.274 4.839 4.556 0.016 0.000 0.328 175 H C -0.050 175.282 175.328 0.007 0.000 1.030 175 H CA 0.131 56.203 56.048 0.039 0.000 1.445 175 H CB 0.431 30.208 29.762 0.024 0.000 1.449 175 H HN 0.771 nan 8.280 nan 0.000 0.581 176 R N 4.081 124.267 120.500 -0.523 0.000 2.437 176 R HA 0.104 4.454 4.340 0.016 0.000 0.310 176 R C -0.789 175.186 176.300 -0.540 0.000 0.955 176 R CA -1.011 54.861 56.100 -0.380 0.000 0.851 176 R CB 1.272 31.450 30.300 -0.204 0.000 1.161 176 R HN 0.694 nan 8.270 nan 0.000 0.446 177 D N 3.318 123.570 120.400 -0.248 0.000 2.472 177 D HA -0.026 4.624 4.640 0.016 0.000 0.248 177 D C 0.265 176.518 176.300 -0.078 0.000 1.174 177 D CA 0.499 54.463 54.000 -0.060 0.000 0.883 177 D CB 0.681 41.522 40.800 0.067 0.000 1.149 177 D HN 0.257 nan 8.370 nan 0.000 0.488 178 L N 3.517 124.715 121.223 -0.042 0.000 2.534 178 L HA -0.040 4.309 4.340 0.016 0.000 0.271 178 L C 1.051 177.870 176.870 -0.085 0.000 1.178 178 L CA 0.664 55.476 54.840 -0.046 0.000 0.907 178 L CB 0.121 42.192 42.059 0.019 0.000 1.164 178 L HN 0.055 nan 8.230 nan 0.000 0.482 179 K N 5.423 125.743 120.400 -0.133 0.000 2.182 179 K HA 0.303 4.632 4.320 0.016 0.000 0.262 179 K C -1.656 174.780 176.600 -0.274 0.000 0.957 179 K CA -1.736 54.434 56.287 -0.195 0.000 0.842 179 K CB 1.597 34.024 32.500 -0.121 0.000 1.099 179 K HN 0.159 nan 8.250 nan 0.000 0.438 180 P HA -0.240 nan 4.420 nan 0.000 0.216 180 P C 0.108 177.162 177.300 -0.409 0.000 1.154 180 P CA 1.505 64.336 63.100 -0.448 0.000 0.865 180 P CB 0.245 31.872 31.700 -0.122 0.000 0.789 181 E N -1.384 118.690 120.200 -0.211 0.000 2.478 181 E HA -0.066 4.294 4.350 0.016 0.000 0.198 181 E C 1.236 177.756 176.600 -0.133 0.000 1.046 181 E CA 0.529 56.845 56.400 -0.140 0.000 0.870 181 E CB -0.878 28.786 29.700 -0.060 0.000 0.818 181 E HN 0.307 nan 8.360 nan 0.000 0.527 182 N N 0.171 118.778 118.700 -0.155 0.000 2.280 182 N HA 0.078 4.827 4.740 0.016 0.000 0.192 182 N C -0.333 175.101 175.510 -0.125 0.000 1.109 182 N CA 0.186 53.172 53.050 -0.108 0.000 0.855 182 N CB 0.420 38.852 38.487 -0.091 0.000 0.974 182 N HN 0.211 nan 8.380 nan 0.000 0.482 183 L N 2.080 123.173 121.223 -0.217 0.000 2.328 183 L HA 0.322 4.672 4.340 0.016 0.000 0.280 183 L C -0.006 176.730 176.870 -0.223 0.000 1.111 183 L CA -0.149 54.548 54.840 -0.239 0.000 0.909 183 L CB 0.069 41.895 42.059 -0.388 0.000 1.277 183 L HN -0.177 nan 8.230 nan 0.000 0.433 184 L N 3.235 124.371 121.223 -0.144 0.000 2.400 184 L HA 0.600 4.950 4.340 0.016 0.000 0.264 184 L C -0.234 176.547 176.870 -0.149 0.000 1.061 184 L CA -0.739 54.018 54.840 -0.138 0.000 0.799 184 L CB 1.465 43.459 42.059 -0.108 0.000 1.240 184 L HN 0.392 nan 8.230 nan 0.000 0.461 185 L N 0.887 122.014 121.223 -0.161 0.000 2.410 185 L HA 0.353 4.703 4.340 0.016 0.000 0.270 185 L C -0.890 175.888 176.870 -0.154 0.000 0.983 185 L CA -0.773 53.971 54.840 -0.160 0.000 0.822 185 L CB 2.143 44.066 42.059 -0.227 0.000 1.285 185 L HN 0.684 nan 8.230 nan 0.000 0.409 186 D N 1.075 121.408 120.400 -0.111 0.000 2.511 186 D HA 0.082 4.732 4.640 0.016 0.000 0.276 186 D C 0.563 176.804 176.300 -0.099 0.000 1.220 186 D CA -0.382 53.533 54.000 -0.141 0.000 1.077 186 D CB 0.714 41.451 40.800 -0.105 0.000 1.126 186 D HN 0.471 nan 8.370 nan 0.000 0.583 187 E N -1.691 118.433 120.200 -0.128 0.000 2.268 187 E HA -0.138 4.222 4.350 0.016 0.000 0.195 187 E C 1.163 177.701 176.600 -0.103 0.000 0.995 187 E CA 0.615 56.949 56.400 -0.111 0.000 0.836 187 E CB -0.086 29.548 29.700 -0.109 0.000 0.763 187 E HN 0.401 nan 8.360 nan 0.000 0.491 188 H N 0.102 119.188 119.070 0.026 0.000 2.556 188 H HA 0.104 4.669 4.556 0.016 0.000 0.268 188 H C 0.602 175.955 175.328 0.041 0.000 0.996 188 H CA 0.395 56.460 56.048 0.028 0.000 1.157 188 H CB -0.065 29.709 29.762 0.021 0.000 1.355 188 H HN 0.115 nan 8.280 nan 0.000 0.597 189 L N 0.727 122.020 121.223 0.117 0.000 3.737 189 L HA -0.261 4.089 4.340 0.016 0.000 0.418 189 L C -0.504 176.501 176.870 0.226 0.000 1.216 189 L CA 0.265 55.166 54.840 0.101 0.000 0.915 189 L CB -1.480 40.626 42.059 0.078 0.000 1.834 189 L HN 0.303 nan 8.230 nan 0.000 0.943 190 N N -0.119 118.706 118.700 0.208 0.000 2.421 190 N HA 0.411 5.161 4.740 0.016 0.000 0.285 190 N C 0.087 175.729 175.510 0.221 0.000 1.027 190 N CA -0.410 52.817 53.050 0.295 0.000 0.918 190 N CB 1.965 40.658 38.487 0.342 0.000 1.152 190 N HN -0.078 nan 8.380 nan 0.000 0.485 191 V N 2.917 122.971 119.914 0.234 0.000 2.599 191 V HA -0.004 4.125 4.120 0.016 0.000 0.300 191 V C 0.445 176.668 176.094 0.214 0.000 1.034 191 V CA 0.313 62.680 62.300 0.112 0.000 1.115 191 V CB 0.029 31.876 31.823 0.040 0.000 0.934 191 V HN 0.402 nan 8.190 nan 0.000 0.485 192 K N 5.720 126.161 120.400 0.068 0.000 2.579 192 K HA 0.513 4.843 4.320 0.016 0.000 0.250 192 K C -0.839 175.773 176.600 0.020 0.000 0.952 192 K CA -0.404 55.916 56.287 0.055 0.000 0.857 192 K CB 2.148 34.643 32.500 -0.009 0.000 1.123 192 K HN 0.501 nan 8.250 nan 0.000 0.433 193 I N 2.315 122.913 120.570 0.046 0.000 2.337 193 I HA 0.126 4.305 4.170 0.016 0.000 0.291 193 I C 0.583 176.737 176.117 0.062 0.000 1.046 193 I CA -0.498 60.816 61.300 0.023 0.000 1.324 193 I CB 1.170 39.179 38.000 0.014 0.000 1.409 193 I HN 0.497 nan 8.210 nan 0.000 0.494 194 A N 5.581 128.443 122.820 0.070 0.000 2.350 194 A HA 0.195 4.525 4.320 0.016 0.000 0.293 194 A C -0.247 177.367 177.584 0.050 0.000 1.231 194 A CA -0.173 51.964 52.037 0.166 0.000 0.883 194 A CB -0.047 19.065 19.000 0.186 0.000 1.133 194 A HN 0.676 nan 8.150 nan 0.000 0.533 195 D N 2.681 123.131 120.400 0.083 0.000 2.438 195 D HA 0.551 5.201 4.640 0.016 0.000 0.257 195 D C -1.624 174.707 176.300 0.051 0.000 1.148 195 D CA -0.027 53.993 54.000 0.033 0.000 0.902 195 D CB 0.116 40.960 40.800 0.074 0.000 1.062 195 D HN 0.260 nan 8.370 nan 0.000 0.518 196 F N 1.198 120.952 119.950 -0.326 0.000 2.665 196 F HA 0.574 5.111 4.527 0.016 0.000 0.308 196 F C -0.571 175.036 175.800 -0.323 0.000 1.112 196 F CA -0.598 57.151 58.000 -0.417 0.000 0.972 196 F CB 2.394 40.791 39.000 -1.005 0.000 1.295 196 F HN 0.202 nan 8.300 nan 0.000 0.440 197 G N 5.580 113.876 108.800 -0.840 0.000 4.184 197 G HA2 0.529 4.499 3.960 0.016 0.000 0.282 197 G HA3 0.529 4.499 3.960 0.016 0.000 0.282 197 G C -1.667 172.907 174.900 -0.544 0.000 1.223 197 G CA -0.145 44.635 45.100 -0.533 0.000 0.773 197 G HN 0.619 nan 8.290 nan 0.000 0.519 207 F N 1.391 121.342 119.950 0.002 0.000 2.664 207 F HA 0.557 5.094 4.527 0.016 0.000 0.303 207 F C 0.358 176.158 175.800 0.001 0.000 1.092 207 F CA -0.216 57.782 58.000 -0.002 0.000 1.305 207 F CB 0.119 39.114 39.000 -0.008 0.000 1.054 207 F HN 0.044 nan 8.300 nan 0.000 0.565 208 L N 0.139 121.031 121.223 -0.552 0.000 2.640 208 L HA 0.272 4.621 4.340 0.016 0.000 0.230 208 L C 1.695 178.447 176.870 -0.198 0.000 1.123 208 L CA 0.160 54.722 54.840 -0.464 0.000 0.900 208 L CB -0.013 41.736 42.059 -0.516 0.000 1.146 208 L HN 0.154 nan 8.230 nan 0.000 0.484 209 K N -0.849 119.481 120.400 -0.118 0.000 2.240 209 K HA 0.164 4.494 4.320 0.016 0.000 0.202 209 K C 0.642 177.231 176.600 -0.020 0.000 1.053 209 K CA 0.582 56.838 56.287 -0.052 0.000 0.973 209 K CB 0.702 33.187 32.500 -0.025 0.000 0.924 209 K HN 0.001 nan 8.250 nan 0.000 0.477 210 T N -0.750 113.806 114.554 0.002 0.000 2.957 210 T HA 0.119 4.479 4.350 0.016 0.000 0.336 210 T C -0.588 174.140 174.700 0.046 0.000 1.462 210 T CA -0.665 61.450 62.100 0.024 0.000 1.073 210 T CB 1.646 70.535 68.868 0.034 0.000 1.319 210 T HN 0.101 nan 8.240 nan 0.000 0.485 211 S N 0.823 116.552 115.700 0.048 0.000 2.559 211 S HA 0.358 4.838 4.470 0.016 0.000 0.226 211 S C 0.780 175.407 174.600 0.045 0.000 1.000 211 S CA -0.017 58.217 58.200 0.057 0.000 0.948 211 S CB -1.055 62.179 63.200 0.057 0.000 0.870 211 S HN 1.044 nan 8.310 nan 0.000 0.497 212 C N -0.637 118.691 119.300 0.048 0.000 3.213 212 C HA 0.966 5.435 4.460 0.016 0.000 0.319 212 C C 0.996 176.021 174.990 0.058 0.000 1.386 212 C CA -0.609 58.441 59.018 0.052 0.000 1.494 212 C CB 0.655 28.434 27.740 0.065 0.000 1.905 212 C HN 0.358 nan 8.230 nan 0.000 0.456 213 G N 0.497 109.338 108.800 0.067 0.000 2.667 213 G HA2 0.419 4.389 3.960 0.016 0.000 0.250 213 G HA3 0.419 4.389 3.960 0.016 0.000 0.250 213 G C 0.083 175.053 174.900 0.117 0.000 1.212 213 G CA 0.170 45.316 45.100 0.077 0.000 0.874 213 G HN 1.389 nan 8.290 nan 0.000 0.561 214 S N 0.512 116.294 115.700 0.136 0.000 2.516 214 S HA 0.200 4.679 4.470 0.016 0.000 0.282 214 S C -0.848 173.930 174.600 0.296 0.000 1.286 214 S CA -1.024 57.306 58.200 0.218 0.000 1.066 214 S CB 0.925 64.291 63.200 0.278 0.000 0.884 214 S HN 0.295 nan 8.310 nan 0.000 0.491 215 P HA -0.096 nan 4.420 nan 0.000 0.218 215 P C 0.900 178.418 177.300 0.362 0.000 1.146 215 P CA 1.047 64.374 63.100 0.379 0.000 0.813 215 P CB 0.027 31.941 31.700 0.357 0.000 0.778 216 N N -1.905 116.996 118.700 0.335 0.000 2.459 216 N HA -0.102 4.648 4.740 0.016 0.000 0.181 216 N C 0.970 176.570 175.510 0.149 0.000 1.046 216 N CA 1.021 54.220 53.050 0.248 0.000 0.904 216 N CB -0.198 38.414 38.487 0.209 0.000 0.964 216 N HN 0.364 nan 8.380 nan 0.000 0.444 217 Y N 0.451 120.894 120.300 0.239 0.000 2.467 217 Y HA 0.355 4.915 4.550 0.016 0.000 0.250 217 Y C 0.990 177.053 175.900 0.272 0.000 1.155 217 Y CA -0.569 57.697 58.100 0.277 0.000 1.249 217 Y CB 0.459 39.057 38.460 0.230 0.000 1.146 217 Y HN -0.113 nan 8.280 nan 0.000 0.524 218 A N 1.218 124.180 122.820 0.235 0.000 2.401 218 A HA 0.638 4.967 4.320 0.016 0.000 0.259 218 A C 0.405 177.791 177.584 -0.330 0.000 1.103 218 A CA -0.194 51.837 52.037 -0.009 0.000 0.789 218 A CB -0.078 18.861 19.000 -0.100 0.000 1.035 218 A HN 0.296 nan 8.150 nan 0.000 0.491 219 A N 4.002 126.504 122.820 -0.530 0.000 2.351 219 A HA 0.571 4.900 4.320 0.016 0.000 0.257 219 A C -1.359 175.663 177.584 -0.936 0.000 1.087 219 A CA -1.290 50.052 52.037 -1.157 0.000 0.798 219 A CB -0.161 18.433 19.000 -0.676 0.000 1.033 219 A HN 0.590 nan 8.150 nan 0.000 0.488 220 P HA -0.233 nan 4.420 nan 0.000 0.216 220 P C 1.307 178.334 177.300 -0.455 0.000 1.153 220 P CA 1.813 64.499 63.100 -0.690 0.000 0.858 220 P CB 0.099 31.434 31.700 -0.608 0.000 0.789 221 E N -0.385 119.576 120.200 -0.398 0.000 2.204 221 E HA -0.082 4.278 4.350 0.016 0.000 0.194 221 E C 1.795 178.260 176.600 -0.225 0.000 0.989 221 E CA 1.166 57.415 56.400 -0.252 0.000 0.824 221 E CB -1.224 28.358 29.700 -0.197 0.000 0.756 221 E HN 0.107 nan 8.360 nan 0.000 0.477 222 V N 1.776 121.522 119.914 -0.279 0.000 2.273 222 V HA -0.182 3.948 4.120 0.016 0.000 0.242 222 V C 2.664 178.602 176.094 -0.261 0.000 1.035 222 V CA 1.362 63.526 62.300 -0.226 0.000 1.013 222 V CB -0.502 31.192 31.823 -0.214 0.000 0.652 222 V HN 0.118 nan 8.190 nan 0.000 0.452 223 I N 1.306 121.627 120.570 -0.414 0.000 2.145 223 I HA -0.332 3.848 4.170 0.016 0.000 0.244 223 I C 2.645 178.561 176.117 -0.335 0.000 1.075 223 I CA 2.294 63.253 61.300 -0.568 0.000 1.332 223 I CB -0.329 37.126 38.000 -0.907 0.000 1.033 223 I HN 0.512 nan 8.210 nan 0.000 0.410 224 S N -0.003 115.538 115.700 -0.265 0.000 2.453 224 S HA 0.020 4.500 4.470 0.016 0.000 0.231 224 S C 1.994 176.532 174.600 -0.104 0.000 1.005 224 S CA 0.629 58.735 58.200 -0.156 0.000 0.949 224 S CB -0.224 62.890 63.200 -0.142 0.000 0.774 224 S HN 0.655 nan 8.310 nan 0.000 0.510 225 G N 2.636 111.371 108.800 -0.109 0.000 2.448 225 G HA2 -0.488 3.481 3.960 0.016 0.000 0.257 225 G HA3 -0.488 3.481 3.960 0.016 0.000 0.257 225 G C 0.967 175.844 174.900 -0.039 0.000 0.997 225 G CA 1.051 46.115 45.100 -0.059 0.000 0.635 225 G HN 0.642 nan 8.290 nan 0.000 0.556 226 K N 0.170 120.539 120.400 -0.052 0.000 2.281 226 K HA 0.105 4.435 4.320 0.016 0.000 0.203 226 K C 1.198 177.780 176.600 -0.031 0.000 1.046 226 K CA 0.905 57.167 56.287 -0.041 0.000 0.938 226 K CB -0.083 32.389 32.500 -0.047 0.000 0.737 226 K HN 0.509 nan 8.250 nan 0.000 0.458 227 L N 0.227 121.431 121.223 -0.031 0.000 2.304 227 L HA 0.271 4.620 4.340 0.016 0.000 0.268 227 L C -0.283 176.629 176.870 0.070 0.000 1.010 227 L CA -1.120 53.718 54.840 -0.002 0.000 0.813 227 L CB 1.065 43.099 42.059 -0.042 0.000 1.315 227 L HN -0.051 nan 8.230 nan 0.000 0.445 228 Y N 0.770 121.022 120.300 -0.080 0.000 2.408 228 Y HA 0.696 5.256 4.550 0.017 0.000 0.324 228 Y C 0.010 175.851 175.900 -0.097 0.000 1.302 228 Y CA -0.943 57.108 58.100 -0.081 0.000 1.384 228 Y CB 1.514 39.934 38.460 -0.067 0.000 1.367 228 Y HN 0.580 nan 8.280 nan 0.000 0.525 229 A N 0.465 122.943 122.820 -0.569 0.000 2.435 229 A HA 0.919 5.248 4.320 0.016 0.000 0.296 229 A C -0.444 176.772 177.584 -0.615 0.000 1.147 229 A CA -0.005 51.743 52.037 -0.482 0.000 0.775 229 A CB 1.378 20.165 19.000 -0.355 0.000 1.340 229 A HN 1.103 nan 8.150 nan 0.000 0.427 230 G N -1.563 106.986 108.800 -0.418 0.000 2.793 230 G HA2 0.580 4.550 3.960 0.016 0.000 0.248 230 G HA3 0.580 4.550 3.960 0.016 0.000 0.248 230 G C -2.441 172.255 174.900 -0.339 0.000 1.198 230 G CA 0.141 45.019 45.100 -0.369 0.000 0.865 230 G HN 0.465 nan 8.290 nan 0.000 0.534 231 P HA 0.163 nan 4.420 nan 0.000 0.241 231 P C 0.746 177.980 177.300 -0.111 0.000 1.191 231 P CA 0.582 63.488 63.100 -0.324 0.000 0.771 231 P CB 0.552 31.842 31.700 -0.684 0.000 0.929 232 E N 0.165 120.314 120.200 -0.084 0.000 2.427 232 E HA -0.046 4.313 4.350 0.016 0.000 0.196 232 E C 1.935 178.581 176.600 0.077 0.000 1.028 232 E CA 0.521 56.932 56.400 0.019 0.000 0.864 232 E CB -0.435 29.264 29.700 -0.001 0.000 0.813 232 E HN 0.248 nan 8.360 nan 0.000 0.514 233 V N -0.674 119.249 119.914 0.015 0.000 2.515 233 V HA -0.167 3.962 4.120 0.016 0.000 0.250 233 V C 1.531 177.766 176.094 0.236 0.000 1.058 233 V CA 1.702 64.045 62.300 0.071 0.000 1.064 233 V CB -0.283 31.503 31.823 -0.063 0.000 0.675 233 V HN -0.081 nan 8.190 nan 0.000 0.461 234 D N 0.750 121.312 120.400 0.271 0.000 2.219 234 D HA -0.074 4.575 4.640 0.016 0.000 0.205 234 D C 2.236 178.699 176.300 0.272 0.000 0.970 234 D CA 1.554 55.744 54.000 0.318 0.000 0.851 234 D CB -0.085 40.940 40.800 0.375 0.000 0.943 234 D HN 0.492 nan 8.370 nan 0.000 0.488 235 V N 0.571 120.638 119.914 0.256 0.000 2.453 235 V HA -0.162 3.968 4.120 0.016 0.000 0.247 235 V C 2.157 178.401 176.094 0.249 0.000 1.048 235 V CA 1.024 63.460 62.300 0.227 0.000 1.049 235 V CB -0.367 31.569 31.823 0.189 0.000 0.672 235 V HN 0.374 nan 8.190 nan 0.000 0.457 236 W N 1.216 122.581 121.300 0.108 0.000 2.354 236 W HA -0.192 4.479 4.660 0.017 0.000 0.315 236 W C 2.572 179.171 176.519 0.134 0.000 1.206 236 W CA 2.055 59.453 57.345 0.089 0.000 1.290 236 W CB -0.515 28.968 29.460 0.037 0.000 1.152 236 W HN 0.323 nan 8.180 nan 0.000 0.489 237 S N 0.569 116.535 115.700 0.445 0.000 2.359 237 S HA -0.272 4.208 4.470 0.016 0.000 0.223 237 S C 1.838 176.638 174.600 0.335 0.000 1.039 237 S CA 1.988 60.437 58.200 0.416 0.000 1.042 237 S CB -1.118 62.308 63.200 0.376 0.000 0.915 237 S HN 0.342 nan 8.310 nan 0.000 0.439 238 C N 1.329 120.803 119.300 0.289 0.000 2.419 238 C HA 0.022 4.491 4.460 0.016 0.000 0.281 238 C C 2.818 178.015 174.990 0.345 0.000 1.336 238 C CA 0.388 59.609 59.018 0.339 0.000 1.770 238 C CB -1.815 26.107 27.740 0.302 0.000 1.929 238 C HN 0.761 nan 8.230 nan 0.000 0.509 239 G N 0.168 109.055 108.800 0.144 0.000 2.403 239 G HA2 -0.072 3.898 3.960 0.016 0.000 0.216 239 G HA3 -0.072 3.898 3.960 0.016 0.000 0.216 239 G C 1.629 176.456 174.900 -0.122 0.000 1.154 239 G CA 1.115 46.190 45.100 -0.042 0.000 0.784 239 G HN 0.395 nan 8.290 nan 0.000 0.538 240 V N 1.274 121.100 119.914 -0.146 0.000 2.307 240 V HA -0.136 3.994 4.120 0.016 0.000 0.245 240 V C 2.765 178.902 176.094 0.071 0.000 1.045 240 V CA 1.455 63.653 62.300 -0.170 0.000 1.024 240 V CB -0.466 31.157 31.823 -0.333 0.000 0.651 240 V HN 0.362 nan 8.190 nan 0.000 0.449 241 I N -0.277 120.482 120.570 0.315 0.000 2.163 241 I HA -0.279 3.901 4.170 0.016 0.000 0.243 241 I C 2.421 178.726 176.117 0.313 0.000 1.085 241 I CA 1.608 63.187 61.300 0.466 0.000 1.347 241 I CB -0.463 37.858 38.000 0.535 0.000 1.044 241 I HN 0.307 nan 8.210 nan 0.000 0.408 242 L N -0.054 121.303 121.223 0.223 0.000 2.046 242 L HA -0.267 4.083 4.340 0.016 0.000 0.208 242 L C 2.437 179.289 176.870 -0.029 0.000 1.077 242 L CA 1.844 56.687 54.840 0.005 0.000 0.747 242 L CB -0.908 40.901 42.059 -0.415 0.000 0.896 242 L HN 0.244 nan 8.230 nan 0.000 0.432 243 Y N -1.013 119.198 120.300 -0.149 0.000 2.145 243 Y HA -0.258 4.301 4.550 0.015 0.000 0.286 243 Y C 2.380 178.213 175.900 -0.112 0.000 1.145 243 Y CA 2.234 60.227 58.100 -0.178 0.000 1.148 243 Y CB -0.205 38.085 38.460 -0.282 0.000 0.981 243 Y HN 0.013 nan 8.280 nan 0.000 0.507 244 V N 0.643 120.648 119.914 0.152 0.000 2.332 244 V HA -0.399 3.731 4.120 0.016 0.000 0.248 244 V C 2.314 178.392 176.094 -0.026 0.000 1.055 244 V CA 2.361 64.671 62.300 0.017 0.000 1.038 244 V CB -0.590 31.137 31.823 -0.159 0.000 0.651 244 V HN 0.516 nan 8.190 nan 0.000 0.450 245 M N -1.172 118.461 119.600 0.055 0.000 2.229 245 M HA -0.115 4.375 4.480 0.016 0.000 0.264 245 M C 2.081 178.435 176.300 0.090 0.000 1.063 245 M CA 1.774 57.151 55.300 0.128 0.000 1.114 245 M CB -0.295 32.464 32.600 0.264 0.000 1.387 245 M HN 0.294 nan 8.290 nan 0.000 0.420 246 L N -1.379 119.855 121.223 0.018 0.000 2.162 246 L HA -0.092 4.258 4.340 0.016 0.000 0.205 246 L C 2.038 178.932 176.870 0.040 0.000 1.086 246 L CA 0.584 55.433 54.840 0.016 0.000 0.778 246 L CB -0.151 41.866 42.059 -0.070 0.000 0.928 246 L HN 0.357 nan 8.230 nan 0.000 0.446 247 C N -1.296 117.963 119.300 -0.068 0.000 2.926 247 C HA 0.218 4.687 4.460 0.016 0.000 0.272 247 C C 1.337 176.345 174.990 0.031 0.000 1.249 247 C CA -0.551 58.478 59.018 0.019 0.000 1.691 247 C CB -0.487 27.057 27.740 -0.326 0.000 1.983 247 C HN 0.498 nan 8.230 nan 0.000 0.615 248 R N 0.577 121.075 120.500 -0.005 0.000 3.758 248 R HA -0.215 4.134 4.340 0.016 0.000 0.299 248 R C -0.067 176.236 176.300 0.005 0.000 1.182 248 R CA 1.051 57.141 56.100 -0.016 0.000 0.809 248 R CB -1.820 28.466 30.300 -0.024 0.000 1.249 248 R HN 0.846 nan 8.270 nan 0.000 0.497 249 R N -1.235 119.295 120.500 0.049 0.000 2.692 249 R HA 0.465 4.814 4.340 0.016 0.000 0.269 249 R C -0.993 175.381 176.300 0.122 0.000 1.030 249 R CA -1.192 54.953 56.100 0.075 0.000 0.882 249 R CB 0.954 31.313 30.300 0.099 0.000 1.250 249 R HN -0.025 nan 8.270 nan 0.000 0.465 250 L N 2.721 123.951 121.223 0.011 0.000 2.416 250 L HA 0.226 4.576 4.340 0.016 0.000 0.272 250 L C -1.206 175.474 176.870 -0.317 0.000 1.161 250 L CA -1.731 53.038 54.840 -0.119 0.000 0.845 250 L CB 0.943 42.953 42.059 -0.082 0.000 1.119 250 L HN 0.631 nan 8.230 nan 0.000 0.464 251 P HA -0.135 nan 4.420 nan 0.000 0.217 251 P C -0.110 176.589 177.300 -1.001 0.000 1.151 251 P CA 1.305 63.547 63.100 -1.430 0.000 0.828 251 P CB 0.149 30.614 31.700 -2.059 0.000 0.788 252 F N -0.233 119.554 119.950 -0.271 0.000 2.427 252 F HA 0.333 4.869 4.527 0.015 0.000 0.348 252 F C 1.097 176.865 175.800 -0.054 0.000 1.125 252 F CA -0.599 57.346 58.000 -0.091 0.000 0.989 252 F CB 1.373 40.364 39.000 -0.015 0.000 1.165 252 F HN -0.276 nan 8.300 nan 0.000 0.442 253 D N 0.164 120.633 120.400 0.114 0.000 2.469 253 D HA -0.003 4.647 4.640 0.016 0.000 0.240 253 D C 0.054 176.396 176.300 0.069 0.000 1.087 253 D CA 0.363 54.398 54.000 0.058 0.000 0.876 253 D CB 0.351 41.166 40.800 0.026 0.000 1.160 253 D HN 0.428 nan 8.370 nan 0.000 0.497 254 D N 1.197 121.647 120.400 0.084 0.000 2.478 254 D HA -0.100 4.550 4.640 0.016 0.000 0.234 254 D C 1.021 177.344 176.300 0.038 0.000 1.154 254 D CA 0.431 54.466 54.000 0.058 0.000 0.874 254 D CB 1.392 42.230 40.800 0.064 0.000 1.198 254 D HN 0.201 nan 8.370 nan 0.000 0.455 255 E N 0.882 121.095 120.200 0.022 0.000 2.170 255 E HA -0.095 4.265 4.350 0.016 0.000 0.191 255 E C 0.414 177.007 176.600 -0.013 0.000 0.981 255 E CA 0.227 56.633 56.400 0.010 0.000 0.830 255 E CB 0.290 29.996 29.700 0.010 0.000 0.775 255 E HN 0.224 nan 8.360 nan 0.000 0.470 256 S N -0.249 115.439 115.700 -0.020 0.000 2.489 256 S HA 0.234 4.714 4.470 0.016 0.000 0.277 256 S C 1.197 175.739 174.600 -0.097 0.000 1.230 256 S CA -0.545 57.626 58.200 -0.049 0.000 1.053 256 S CB 0.248 63.428 63.200 -0.034 0.000 0.955 256 S HN 0.325 nan 8.310 nan 0.000 0.488 257 I N 6.643 127.111 120.570 -0.170 0.000 2.118 257 I HA -0.118 4.062 4.170 0.016 0.000 0.241 257 I C -0.464 175.402 176.117 -0.420 0.000 1.070 257 I CA 1.185 62.263 61.300 -0.369 0.000 1.327 257 I CB -0.974 36.768 38.000 -0.430 0.000 1.034 257 I HN 0.583 nan 8.210 nan 0.000 0.405 258 P HA -0.085 nan 4.420 nan 0.000 0.220 258 P C 1.830 179.117 177.300 -0.023 0.000 1.148 258 P CA 1.273 64.304 63.100 -0.114 0.000 0.803 258 P CB -0.006 31.659 31.700 -0.058 0.000 0.782 259 V N 0.071 119.969 119.914 -0.027 0.000 2.407 259 V HA -0.164 3.965 4.120 0.016 0.000 0.245 259 V C 2.630 178.763 176.094 0.065 0.000 1.041 259 V CA 1.180 63.493 62.300 0.023 0.000 1.040 259 V CB -1.208 30.625 31.823 0.016 0.000 0.671 259 V HN 0.027 nan 8.190 nan 0.000 0.455 260 L N -0.588 120.662 121.223 0.045 0.000 2.046 260 L HA -0.102 4.248 4.340 0.016 0.000 0.208 260 L C 2.194 179.217 176.870 0.256 0.000 1.077 260 L CA 2.146 57.064 54.840 0.130 0.000 0.747 260 L CB -0.664 41.445 42.059 0.083 0.000 0.896 260 L HN 0.202 nan 8.230 nan 0.000 0.432 261 F N 0.198 120.132 119.950 -0.026 0.000 2.293 261 F HA -0.089 4.448 4.527 0.016 0.000 0.300 261 F C 2.496 178.254 175.800 -0.069 0.000 1.086 261 F CA 1.261 59.221 58.000 -0.067 0.000 1.375 261 F CB -0.953 38.014 39.000 -0.055 0.000 1.045 261 F HN 0.203 nan 8.300 nan 0.000 0.516 262 K N 0.598 121.094 120.400 0.160 0.000 2.057 262 K HA -0.111 4.218 4.320 0.016 0.000 0.206 262 K C 1.786 178.429 176.600 0.073 0.000 1.050 262 K CA 1.360 57.697 56.287 0.085 0.000 0.935 262 K CB -0.161 32.382 32.500 0.072 0.000 0.715 262 K HN -0.011 nan 8.250 nan 0.000 0.439 263 N N 0.485 119.251 118.700 0.110 0.000 2.216 263 N HA -0.083 4.667 4.740 0.016 0.000 0.183 263 N C 1.806 177.374 175.510 0.097 0.000 1.017 263 N CA 1.325 54.479 53.050 0.173 0.000 0.861 263 N CB -0.067 38.588 38.487 0.280 0.000 0.986 263 N HN 0.242 nan 8.380 nan 0.000 0.428 264 I N 0.801 121.277 120.570 -0.158 0.000 2.202 264 I HA -0.201 3.979 4.170 0.016 0.000 0.242 264 I C 1.986 177.918 176.117 -0.308 0.000 1.091 264 I CA 0.875 61.849 61.300 -0.542 0.000 1.368 264 I CB -0.137 37.537 38.000 -0.544 0.000 1.058 264 I HN 0.004 nan 8.210 nan 0.000 0.410 265 S N 0.489 116.069 115.700 -0.199 0.000 2.423 265 S HA -0.134 4.346 4.470 0.016 0.000 0.231 265 S C 1.459 176.025 174.600 -0.057 0.000 1.014 265 S CA 1.357 59.459 58.200 -0.165 0.000 0.965 265 S CB -0.467 62.661 63.200 -0.119 0.000 0.785 265 S HN 0.524 nan 8.310 nan 0.000 0.495 266 N N 0.090 118.801 118.700 0.019 0.000 2.299 266 N HA 0.255 5.004 4.740 0.016 0.000 0.187 266 N C 0.858 176.465 175.510 0.161 0.000 1.099 266 N CA 0.291 53.386 53.050 0.075 0.000 0.867 266 N CB 0.480 39.011 38.487 0.073 0.000 0.974 266 N HN 0.386 nan 8.380 nan 0.000 0.477 267 G N 1.015 109.973 108.800 0.263 0.000 2.246 267 G HA2 -0.246 3.723 3.960 0.016 0.000 0.273 267 G HA3 -0.246 3.723 3.960 0.016 0.000 0.273 267 G C -0.250 174.964 174.900 0.523 0.000 1.055 267 G CA -0.119 45.281 45.100 0.500 0.000 0.851 267 G HN 0.152 nan 8.290 nan 0.000 0.500 268 V N 1.198 121.408 119.914 0.494 0.000 2.368 268 V HA 0.678 4.808 4.120 0.016 0.000 0.266 268 V C 0.166 176.469 176.094 0.348 0.000 1.045 268 V CA 0.268 62.746 62.300 0.298 0.000 0.899 268 V CB -0.095 31.842 31.823 0.190 0.000 1.006 268 V HN 0.814 nan 8.190 nan 0.000 0.470 269 Y N 1.750 122.022 120.300 -0.046 0.000 2.641 269 Y HA 0.673 5.231 4.550 0.014 0.000 0.333 269 Y C -0.639 175.163 175.900 -0.163 0.000 1.174 269 Y CA -1.131 56.810 58.100 -0.264 0.000 1.057 269 Y CB 1.312 39.329 38.460 -0.738 0.000 1.322 269 Y HN 0.239 nan 8.280 nan 0.000 0.457 270 T N 3.671 118.172 114.554 -0.088 0.000 2.795 270 T HA 0.520 4.880 4.350 0.016 0.000 0.282 270 T C -0.579 174.149 174.700 0.048 0.000 0.980 270 T CA -0.576 61.469 62.100 -0.092 0.000 1.012 270 T CB 0.821 69.666 68.868 -0.038 0.000 0.936 270 T HN 0.579 nan 8.240 nan 0.000 0.457 271 L N 5.489 126.667 121.223 -0.076 0.000 2.255 271 L HA 0.343 4.693 4.340 0.016 0.000 0.289 271 L C -2.013 174.717 176.870 -0.233 0.000 1.046 271 L CA -2.074 52.717 54.840 -0.083 0.000 0.816 271 L CB 0.683 42.672 42.059 -0.117 0.000 1.197 271 L HN 0.360 nan 8.230 nan 0.000 0.427 272 P HA 0.010 nan 4.420 nan 0.000 0.266 272 P C -0.184 176.755 177.300 -0.602 0.000 1.193 272 P CA -0.148 62.599 63.100 -0.588 0.000 0.770 272 P CB 0.652 31.636 31.700 -1.194 0.000 0.836 273 K N 1.637 121.811 120.400 -0.376 0.000 2.418 273 K HA 0.027 4.357 4.320 0.016 0.000 0.195 273 K C 1.273 177.782 176.600 -0.151 0.000 1.035 273 K CA 0.843 57.002 56.287 -0.213 0.000 1.003 273 K CB -0.768 31.675 32.500 -0.095 0.000 0.793 273 K HN 0.506 nan 8.250 nan 0.000 0.494 274 F N 0.356 120.267 119.950 -0.065 0.000 2.604 274 F HA 0.167 4.705 4.527 0.018 0.000 0.298 274 F C 0.277 176.035 175.800 -0.071 0.000 1.131 274 F CA -0.397 57.567 58.000 -0.059 0.000 1.457 274 F CB -0.851 38.115 39.000 -0.057 0.000 1.095 274 F HN -0.217 nan 8.300 nan 0.000 0.574 275 L N 1.899 122.938 121.223 -0.306 0.000 2.461 275 L HA 0.165 4.514 4.340 0.016 0.000 0.272 275 L C 1.099 177.908 176.870 -0.103 0.000 1.197 275 L CA -0.441 54.281 54.840 -0.197 0.000 0.836 275 L CB 0.575 42.400 42.059 -0.390 0.000 1.105 275 L HN 0.321 nan 8.230 nan 0.000 0.477 276 S N 1.750 117.411 115.700 -0.065 0.000 2.593 276 S HA 0.208 4.688 4.470 0.016 0.000 0.269 276 S C -1.840 172.694 174.600 -0.110 0.000 1.334 276 S CA -1.108 57.070 58.200 -0.037 0.000 1.015 276 S CB 0.950 64.185 63.200 0.058 0.000 0.912 276 S HN 0.423 nan 8.310 nan 0.000 0.541 277 P HA 0.005 nan 4.420 nan 0.000 0.215 277 P C 1.777 179.010 177.300 -0.112 0.000 1.153 277 P CA 1.633 64.689 63.100 -0.074 0.000 0.853 277 P CB -0.524 31.163 31.700 -0.022 0.000 0.788 278 G N 0.151 108.904 108.800 -0.078 0.000 2.459 278 G HA2 -0.292 3.678 3.960 0.016 0.000 0.217 278 G HA3 -0.292 3.678 3.960 0.016 0.000 0.217 278 G C 1.679 176.214 174.900 -0.609 0.000 1.183 278 G CA 1.199 46.226 45.100 -0.122 0.000 0.776 278 G HN 0.346 nan 8.290 nan 0.000 0.552 279 A N 1.103 123.303 122.820 -1.033 0.000 1.873 279 A HA 0.291 4.620 4.320 0.016 0.000 0.215 279 A C 2.855 180.048 177.584 -0.651 0.000 1.186 279 A CA 2.388 53.662 52.037 -1.272 0.000 0.616 279 A CB -0.921 17.474 19.000 -1.007 0.000 0.823 279 A HN 0.877 nan 8.150 nan 0.000 0.442 280 A N -0.450 122.120 122.820 -0.418 0.000 1.908 280 A HA 0.084 4.414 4.320 0.016 0.000 0.218 280 A C 2.425 179.893 177.584 -0.194 0.000 1.181 280 A CA 2.057 53.933 52.037 -0.269 0.000 0.627 280 A CB -1.446 17.425 19.000 -0.216 0.000 0.818 280 A HN 0.754 nan 8.150 nan 0.000 0.445 281 G N -0.312 108.380 108.800 -0.180 0.000 2.418 281 G HA2 -0.146 3.824 3.960 0.016 0.000 0.217 281 G HA3 -0.146 3.824 3.960 0.016 0.000 0.217 281 G C 1.501 176.345 174.900 -0.092 0.000 1.158 281 G CA 1.240 46.278 45.100 -0.104 0.000 0.771 281 G HN 0.479 nan 8.290 nan 0.000 0.545 282 L N 0.828 121.960 121.223 -0.152 0.000 2.005 282 L HA 0.084 4.434 4.340 0.016 0.000 0.207 282 L C 2.738 179.548 176.870 -0.100 0.000 1.072 282 L CA 1.303 56.088 54.840 -0.092 0.000 0.744 282 L CB -0.519 41.490 42.059 -0.084 0.000 0.895 282 L HN 0.267 nan 8.230 nan 0.000 0.433 283 I N -0.204 120.253 120.570 -0.187 0.000 2.113 283 I HA -0.410 3.770 4.170 0.016 0.000 0.242 283 I C 2.610 178.692 176.117 -0.057 0.000 1.064 283 I CA 1.978 63.193 61.300 -0.143 0.000 1.320 283 I CB -0.524 37.392 38.000 -0.139 0.000 1.028 283 I HN 0.359 nan 8.210 nan 0.000 0.406 284 K N 0.941 121.339 120.400 -0.004 0.000 2.152 284 K HA -0.193 4.137 4.320 0.016 0.000 0.206 284 K C 2.179 178.811 176.600 0.053 0.000 1.048 284 K CA 1.484 57.811 56.287 0.067 0.000 0.933 284 K CB -0.013 32.501 32.500 0.023 0.000 0.721 284 K HN 0.288 nan 8.250 nan 0.000 0.447 285 R N -0.608 119.907 120.500 0.025 0.000 2.246 285 R HA 0.113 4.463 4.340 0.016 0.000 0.199 285 R C 2.109 178.441 176.300 0.053 0.000 0.984 285 R CA 0.507 56.634 56.100 0.045 0.000 1.015 285 R CB 0.101 30.426 30.300 0.042 0.000 0.930 285 R HN 0.254 nan 8.270 nan 0.000 0.475 286 M N 0.020 119.631 119.600 0.018 0.000 2.394 286 M HA 0.028 4.518 4.480 0.016 0.000 0.266 286 M C 0.737 177.000 176.300 -0.061 0.000 1.098 286 M CA 0.995 56.303 55.300 0.012 0.000 1.149 286 M CB 0.438 33.037 32.600 -0.001 0.000 1.369 286 M HN 0.013 nan 8.290 nan 0.000 0.450 287 L N 1.426 122.549 121.223 -0.167 0.000 2.990 287 L HA 0.359 4.709 4.340 0.016 0.000 0.231 287 L C -0.557 176.383 176.870 0.117 0.000 1.341 287 L CA -0.316 54.278 54.840 -0.411 0.000 1.208 287 L CB -0.440 41.193 42.059 -0.710 0.000 1.571 287 L HN 0.181 nan 8.230 nan 0.000 0.453 288 I N -0.494 120.250 120.570 0.289 0.000 2.336 288 I HA 0.107 4.287 4.170 0.016 0.000 0.292 288 I C 1.368 177.731 176.117 0.409 0.000 0.991 288 I CA -0.336 61.150 61.300 0.310 0.000 1.227 288 I CB 2.295 40.403 38.000 0.181 0.000 1.366 288 I HN -0.018 nan 8.210 nan 0.000 0.466 289 V N 4.687 124.788 119.914 0.312 0.000 2.295 289 V HA -0.218 3.911 4.120 0.016 0.000 0.246 289 V C 1.162 177.273 176.094 0.027 0.000 1.049 289 V CA 1.478 63.858 62.300 0.133 0.000 1.024 289 V CB -0.541 31.333 31.823 0.085 0.000 0.648 289 V HN 0.818 nan 8.190 nan 0.000 0.447 290 N N 1.301 120.032 118.700 0.051 0.000 2.405 290 N HA 0.063 4.812 4.740 0.016 0.000 0.260 290 N C -1.373 174.158 175.510 0.036 0.000 1.152 290 N CA -1.906 51.156 53.050 0.021 0.000 0.948 290 N CB 1.384 39.886 38.487 0.025 0.000 1.111 290 N HN 0.132 nan 8.380 nan 0.000 0.485 291 P HA -0.115 nan 4.420 nan 0.000 0.222 291 P C 1.213 178.523 177.300 0.018 0.000 1.147 291 P CA 0.964 64.073 63.100 0.016 0.000 0.790 291 P CB 0.385 32.063 31.700 -0.037 0.000 0.780 292 L N -0.888 120.340 121.223 0.008 0.000 2.376 292 L HA 0.000 4.350 4.340 0.016 0.000 0.219 292 L C 1.764 178.647 176.870 0.022 0.000 1.133 292 L CA 0.843 55.687 54.840 0.008 0.000 0.816 292 L CB -0.748 41.312 42.059 0.001 0.000 0.933 292 L HN -0.031 nan 8.230 nan 0.000 0.449 293 N N -0.182 118.540 118.700 0.036 0.000 2.299 293 N HA 0.023 4.773 4.740 0.016 0.000 0.187 293 N C 0.668 176.215 175.510 0.063 0.000 1.099 293 N CA 0.161 53.239 53.050 0.046 0.000 0.867 293 N CB 0.207 38.724 38.487 0.049 0.000 0.974 293 N HN 0.198 nan 8.380 nan 0.000 0.477 294 R N 1.129 121.674 120.500 0.076 0.000 2.543 294 R HA 0.163 4.513 4.340 0.016 0.000 0.277 294 R C 0.317 176.664 176.300 0.080 0.000 1.074 294 R CA -0.328 55.832 56.100 0.100 0.000 1.076 294 R CB 0.607 30.987 30.300 0.133 0.000 0.993 294 R HN 0.086 nan 8.270 nan 0.000 0.459 295 I N 3.120 123.739 120.570 0.081 0.000 2.815 295 I HA -0.111 4.069 4.170 0.016 0.000 0.291 295 I C 0.302 176.465 176.117 0.077 0.000 1.209 295 I CA 0.625 61.968 61.300 0.072 0.000 1.431 295 I CB 0.684 38.726 38.000 0.071 0.000 1.351 295 I HN 0.801 nan 8.210 nan 0.000 0.585 296 S N 7.098 122.840 115.700 0.070 0.000 2.652 296 S HA 0.285 4.764 4.470 0.016 0.000 0.270 296 S C 1.296 175.945 174.600 0.081 0.000 1.243 296 S CA -0.906 57.343 58.200 0.080 0.000 0.999 296 S CB 1.502 64.747 63.200 0.076 0.000 0.973 296 S HN 0.576 nan 8.310 nan 0.000 0.544 297 I N 0.932 121.566 120.570 0.106 0.000 2.208 297 I HA -0.182 3.998 4.170 0.016 0.000 0.245 297 I C 2.431 178.547 176.117 -0.002 0.000 1.097 297 I CA 2.079 63.411 61.300 0.054 0.000 1.363 297 I CB -1.757 36.309 38.000 0.109 0.000 1.051 297 I HN 0.910 nan 8.210 nan 0.000 0.413 298 H N 0.951 120.012 119.070 -0.016 0.000 2.387 298 H HA -0.129 4.435 4.556 0.015 0.000 0.299 298 H C 2.125 177.424 175.328 -0.049 0.000 1.090 298 H CA 1.766 57.796 56.048 -0.030 0.000 1.332 298 H CB 0.241 30.003 29.762 0.000 0.000 1.386 298 H HN 0.382 nan 8.280 nan 0.000 0.516 299 E N -0.218 120.024 120.200 0.070 0.000 2.112 299 E HA -0.080 4.280 4.350 0.016 0.000 0.190 299 E C 2.190 178.761 176.600 -0.049 0.000 0.979 299 E CA 0.848 57.266 56.400 0.030 0.000 0.814 299 E CB 0.122 29.858 29.700 0.060 0.000 0.762 299 E HN 0.512 nan 8.360 nan 0.000 0.460 300 I N 1.155 121.665 120.570 -0.099 0.000 2.194 300 I HA -0.324 3.855 4.170 0.016 0.000 0.246 300 I C 2.396 178.182 176.117 -0.551 0.000 1.093 300 I CA 1.291 62.463 61.300 -0.212 0.000 1.355 300 I CB -0.223 37.645 38.000 -0.219 0.000 1.046 300 I HN 0.180 nan 8.210 nan 0.000 0.413 301 M N -0.346 118.898 119.600 -0.593 0.000 2.549 301 M HA -0.145 4.345 4.480 0.016 0.000 0.260 301 M C 1.394 177.604 176.300 -0.150 0.000 1.076 301 M CA 1.162 56.102 55.300 -0.601 0.000 1.090 301 M CB -0.159 32.197 32.600 -0.407 0.000 1.418 301 M HN 0.331 nan 8.290 nan 0.000 0.486 302 Q N -0.315 119.427 119.800 -0.097 0.000 2.247 302 Q HA 0.127 4.476 4.340 0.016 0.000 0.211 302 Q C 0.036 176.091 176.000 0.091 0.000 0.861 302 Q CA 0.029 55.844 55.803 0.020 0.000 0.949 302 Q CB 0.331 29.078 28.738 0.013 0.000 1.115 302 Q HN 0.446 nan 8.270 nan 0.000 0.507 303 D N 1.483 121.959 120.400 0.127 0.000 2.414 303 D HA -0.054 4.596 4.640 0.016 0.000 0.242 303 D C 0.055 176.505 176.300 0.251 0.000 1.129 303 D CA 0.016 54.135 54.000 0.197 0.000 0.885 303 D CB 1.252 42.201 40.800 0.248 0.000 1.198 303 D HN -0.127 nan 8.370 nan 0.000 0.437 304 D N 2.995 123.518 120.400 0.205 0.000 2.104 304 D HA -0.172 4.477 4.640 0.016 0.000 0.194 304 D C 1.461 177.888 176.300 0.212 0.000 0.994 304 D CA 1.073 55.178 54.000 0.175 0.000 0.830 304 D CB -0.302 40.586 40.800 0.146 0.000 0.959 304 D HN 0.649 nan 8.370 nan 0.000 0.452 305 W N 0.210 121.571 121.300 0.102 0.000 2.379 305 W HA -0.172 4.493 4.660 0.009 0.000 0.307 305 W C 2.140 178.737 176.519 0.130 0.000 1.200 305 W CA 0.995 58.395 57.345 0.090 0.000 1.297 305 W CB -0.687 28.816 29.460 0.072 0.000 1.140 305 W HN -0.051 nan 8.180 nan 0.000 0.507 306 F N 1.777 121.897 119.950 0.283 0.000 2.091 306 F HA -0.247 4.287 4.527 0.012 0.000 0.299 306 F C 2.246 178.000 175.800 -0.077 0.000 1.103 306 F CA 2.525 60.605 58.000 0.133 0.000 1.228 306 F CB -0.545 38.624 39.000 0.282 0.000 0.984 306 F HN -0.248 nan 8.300 nan 0.000 0.477 307 K N -0.016 120.457 120.400 0.121 0.000 2.362 307 K HA -0.016 4.313 4.320 0.016 0.000 0.200 307 K C 0.206 176.728 176.600 -0.130 0.000 1.046 307 K CA 0.202 56.503 56.287 0.024 0.000 0.952 307 K CB -0.174 32.384 32.500 0.097 0.000 0.753 307 K HN 0.021 nan 8.250 nan 0.000 0.466 308 V N 3.245 123.028 119.914 -0.218 0.000 2.540 308 V HA -0.107 4.023 4.120 0.016 0.000 0.297 308 V C 0.126 176.069 176.094 -0.252 0.000 1.024 308 V CA 0.562 62.724 62.300 -0.229 0.000 1.105 308 V CB 0.445 32.090 31.823 -0.295 0.000 0.938 308 V HN 0.532 nan 8.190 nan 0.000 0.482 309 D N 1.406 121.704 120.400 -0.170 0.000 2.811 309 D HA -0.194 4.456 4.640 0.016 0.000 0.231 309 D C -0.182 176.019 176.300 -0.165 0.000 1.157 309 D CA 0.651 54.562 54.000 -0.149 0.000 0.716 309 D CB -0.623 40.084 40.800 -0.155 0.000 1.077 309 D HN 0.406 nan 8.370 nan 0.000 0.428 310 L N 1.080 122.200 121.223 -0.172 0.000 2.369 310 L HA 0.321 4.670 4.340 0.016 0.000 0.279 310 L C -1.933 174.871 176.870 -0.109 0.000 1.108 310 L CA -1.062 53.666 54.840 -0.187 0.000 0.852 310 L CB 0.378 42.333 42.059 -0.173 0.000 1.169 310 L HN -0.249 nan 8.230 nan 0.000 0.452 311 P HA 0.058 nan 4.420 nan 0.000 0.268 311 P C 0.338 177.600 177.300 -0.064 0.000 1.204 311 P CA -0.098 62.994 63.100 -0.013 0.000 0.768 311 P CB 0.618 32.393 31.700 0.125 0.000 0.842 312 E N 2.311 122.525 120.200 0.023 0.000 2.153 312 E HA -0.237 4.122 4.350 0.016 0.000 0.194 312 E C 1.268 177.880 176.600 0.020 0.000 0.988 312 E CA 0.992 57.404 56.400 0.021 0.000 0.811 312 E CB -0.266 29.464 29.700 0.050 0.000 0.746 312 E HN 0.657 nan 8.360 nan 0.000 0.466 313 Y N -0.502 119.803 120.300 0.007 0.000 2.483 313 Y HA -0.043 4.517 4.550 0.018 0.000 0.291 313 Y C 1.560 177.477 175.900 0.028 0.000 1.143 313 Y CA 0.607 58.709 58.100 0.003 0.000 1.289 313 Y CB -0.309 38.135 38.460 -0.027 0.000 0.983 313 Y HN -0.020 nan 8.280 nan 0.000 0.556 314 L N 0.450 121.285 121.223 -0.647 0.000 2.418 314 L HA 0.108 4.458 4.340 0.016 0.000 0.218 314 L C 0.686 177.508 176.870 -0.079 0.000 1.125 314 L CA -0.063 54.523 54.840 -0.424 0.000 0.835 314 L CB -0.125 41.659 42.059 -0.459 0.000 0.953 314 L HN 0.177 nan 8.230 nan 0.000 0.454 315 L N 1.226 122.423 121.223 -0.044 0.000 2.439 315 L HA 0.180 4.530 4.340 0.016 0.000 0.269 315 L C -1.841 175.067 176.870 0.063 0.000 1.179 315 L CA -1.734 53.116 54.840 0.016 0.000 0.828 315 L CB 0.180 42.248 42.059 0.014 0.000 1.106 315 L HN -0.155 nan 8.230 nan 0.000 0.467 316 P HA 0.150 nan 4.420 nan 0.000 0.274 316 P C -2.267 175.094 177.300 0.102 0.000 1.237 316 P CA -1.606 61.562 63.100 0.113 0.000 0.793 316 P CB 0.129 31.904 31.700 0.126 0.000 0.977 317 P HA -0.209 nan 4.420 nan 0.000 0.216 317 P C 1.118 178.464 177.300 0.077 0.000 1.150 317 P CA 1.648 64.799 63.100 0.085 0.000 0.843 317 P CB -0.269 31.476 31.700 0.076 0.000 0.787 318 D N -0.236 120.220 120.400 0.094 0.000 2.264 318 D HA -0.107 4.543 4.640 0.016 0.000 0.208 318 D C 1.743 178.102 176.300 0.097 0.000 0.966 318 D CA 0.746 54.804 54.000 0.096 0.000 0.864 318 D CB -0.513 40.357 40.800 0.115 0.000 0.933 318 D HN 0.256 nan 8.370 nan 0.000 0.499 319 L N -0.413 120.862 121.223 0.087 0.000 2.590 319 L HA 0.159 4.508 4.340 0.016 0.000 0.227 319 L C 1.406 178.301 176.870 0.041 0.000 1.099 319 L CA -0.221 54.651 54.840 0.053 0.000 0.872 319 L CB 0.135 42.194 42.059 -0.000 0.000 1.088 319 L HN -0.183 nan 8.230 nan 0.000 0.479 320 K N 0.000 120.428 120.400 0.047 0.000 2.780 320 K HA 0.000 4.330 4.320 0.016 0.000 0.191 320 K CA 0.000 56.312 56.287 0.042 0.000 0.838 320 K CB 0.000 32.530 32.500 0.050 0.000 1.064 320 K HN 0.000 nan 8.250 nan 0.000 0.543