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 2zq8_1_A DATA FIRST_RESID 27 DATA SEQUENCE NSVQQQLEAL EKSSGGRLGV ALINTADNSQ IXLYRADERF AMCSTSKVMA DATA SEQUENCE AAAVLKQSES DKHLLNQRVE IKKSDLVNYN PIAEKHVNGT MTLAELGAAA DATA SEQUENCE LQYSDNTAMN KLIAHLGGPD KVTAFARSLG DETFRLDRTE PTLNTAIPGD DATA SEQUENCE PRDTTTPLAM AQTLKNLTLG KALAETQRAQ LVTWLKGNTT GSASIRAGLP DATA SEQUENCE KSWVVGDKTG SGXDYGTTND IAVIWPXENH APLVLVTYFT QPEQKAENRN DATA SEQUENCE DILAAAAKIV THGF 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 27 N HA 0.000 nan 4.740 nan 0.000 0.220 27 N C 0.000 175.477 175.510 -0.054 0.000 1.280 27 N CA 0.000 53.024 53.050 -0.044 0.000 0.885 27 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 28 S N 0.070 115.748 115.700 -0.036 0.000 2.596 28 S HA 0.411 4.885 4.470 0.005 0.000 0.260 28 S C 1.515 176.089 174.600 -0.044 0.000 1.336 28 S CA 0.244 58.424 58.200 -0.033 0.000 0.993 28 S CB 0.826 64.021 63.200 -0.008 0.000 0.923 28 S HN 1.308 nan 8.310 nan 0.000 0.567 29 V N 1.539 121.428 119.914 -0.042 0.000 2.282 29 V HA -0.194 3.930 4.120 0.005 0.000 0.249 29 V C 2.939 179.017 176.094 -0.026 0.000 1.057 29 V CA 2.087 64.361 62.300 -0.044 0.000 1.032 29 V CB -1.007 30.804 31.823 -0.021 0.000 0.645 29 V HN 0.803 nan 8.190 nan 0.000 0.447 30 Q N -0.392 119.418 119.800 0.017 0.000 2.084 30 Q HA -0.248 4.096 4.340 0.005 0.000 0.202 30 Q C 2.303 178.326 176.000 0.038 0.000 0.978 30 Q CA 1.823 57.665 55.803 0.065 0.000 0.844 30 Q CB -0.389 28.410 28.738 0.101 0.000 0.898 30 Q HN 0.725 nan 8.270 nan 0.000 0.426 31 Q N 0.169 119.978 119.800 0.014 0.000 2.124 31 Q HA -0.171 4.173 4.340 0.005 0.000 0.202 31 Q C 2.132 178.111 176.000 -0.035 0.000 0.977 31 Q CA 1.124 56.930 55.803 0.004 0.000 0.850 31 Q CB -0.029 28.707 28.738 -0.004 0.000 0.901 31 Q HN 0.470 nan 8.270 nan 0.000 0.429 32 Q N 0.206 119.967 119.800 -0.065 0.000 2.079 32 Q HA -0.091 4.252 4.340 0.005 0.000 0.200 32 Q C 2.142 178.057 176.000 -0.141 0.000 0.974 32 Q CA 0.884 56.630 55.803 -0.094 0.000 0.840 32 Q CB 0.011 28.687 28.738 -0.105 0.000 0.898 32 Q HN 0.375 nan 8.270 nan 0.000 0.430 33 L N 0.608 121.710 121.223 -0.203 0.000 2.056 33 L HA -0.194 4.150 4.340 0.005 0.000 0.207 33 L C 2.203 178.797 176.870 -0.459 0.000 1.078 33 L CA 1.189 55.782 54.840 -0.411 0.000 0.749 33 L CB -0.372 41.315 42.059 -0.620 0.000 0.901 33 L HN 0.268 nan 8.230 nan 0.000 0.433 34 E N 0.259 120.316 120.200 -0.238 0.000 2.051 34 E HA -0.234 4.120 4.350 0.005 0.000 0.192 34 E C 2.272 178.858 176.600 -0.023 0.000 0.991 34 E CA 1.215 57.607 56.400 -0.014 0.000 0.799 34 E CB -0.189 29.579 29.700 0.114 0.000 0.748 34 E HN 0.494 nan 8.360 nan 0.000 0.449 35 A N 0.927 123.719 122.820 -0.047 0.000 2.070 35 A HA -0.156 4.167 4.320 0.005 0.000 0.220 35 A C 2.087 179.641 177.584 -0.049 0.000 1.159 35 A CA 0.979 52.994 52.037 -0.037 0.000 0.656 35 A CB -0.276 18.697 19.000 -0.044 0.000 0.800 35 A HN 0.215 nan 8.150 nan 0.000 0.453 36 L N -0.637 120.533 121.223 -0.088 0.000 2.168 36 L HA 0.106 4.449 4.340 0.005 0.000 0.203 36 L C 2.125 178.964 176.870 -0.052 0.000 1.078 36 L CA 2.212 56.998 54.840 -0.091 0.000 0.780 36 L CB -0.504 41.472 42.059 -0.138 0.000 0.939 36 L HN 0.509 nan 8.230 nan 0.000 0.451 37 E N -0.194 119.986 120.200 -0.034 0.000 2.110 37 E HA -0.298 4.055 4.350 0.005 0.000 0.193 37 E C 2.153 178.822 176.600 0.115 0.000 0.988 37 E CA 1.252 57.709 56.400 0.094 0.000 0.804 37 E CB -0.048 29.761 29.700 0.183 0.000 0.745 37 E HN 0.474 nan 8.360 nan 0.000 0.458 38 K N 0.004 120.449 120.400 0.075 0.000 2.015 38 K HA -0.167 4.156 4.320 0.005 0.000 0.220 38 K C 1.775 178.415 176.600 0.066 0.000 1.055 38 K CA 2.089 58.418 56.287 0.070 0.000 0.951 38 K CB -0.148 32.378 32.500 0.044 0.000 0.725 38 K HN -0.005 nan 8.250 nan 0.000 0.449 39 S N -0.097 115.629 115.700 0.044 0.000 2.556 39 S HA -0.004 4.470 4.470 0.005 0.000 0.216 39 S C 1.444 176.077 174.600 0.055 0.000 0.970 39 S CA 0.423 58.647 58.200 0.041 0.000 0.912 39 S CB 0.432 63.644 63.200 0.019 0.000 0.790 39 S HN 0.505 nan 8.310 nan 0.000 0.504 40 S N 1.456 117.204 115.700 0.079 0.000 2.423 40 S HA 0.110 4.583 4.470 0.005 0.000 0.231 40 S C 1.754 176.485 174.600 0.218 0.000 1.014 40 S CA 0.955 59.219 58.200 0.106 0.000 0.965 40 S CB -0.641 62.616 63.200 0.094 0.000 0.785 40 S HN 0.787 nan 8.310 nan 0.000 0.495 41 G N 0.037 108.958 108.800 0.202 0.000 2.143 41 G HA2 0.084 4.047 3.960 0.005 0.000 0.248 41 G HA3 0.084 4.047 3.960 0.005 0.000 0.248 41 G C 0.336 175.362 174.900 0.209 0.000 0.991 41 G CA 0.096 45.306 45.100 0.183 0.000 0.689 41 G HN 1.349 nan 8.290 nan 0.000 0.522 42 G N -1.445 107.539 108.800 0.306 0.000 2.749 42 G HA2 0.703 4.666 3.960 0.005 0.000 0.300 42 G HA3 0.703 4.666 3.960 0.005 0.000 0.300 42 G C -0.842 174.119 174.900 0.102 0.000 1.352 42 G CA -0.304 44.783 45.100 -0.021 0.000 0.789 42 G HN 0.604 nan 8.290 nan 0.000 0.509 43 R N -0.258 120.191 120.500 -0.085 0.000 2.255 43 R HA 0.603 4.946 4.340 0.005 0.000 0.326 43 R C -1.312 175.235 176.300 0.411 0.000 0.986 43 R CA -0.575 55.616 56.100 0.153 0.000 0.847 43 R CB 1.080 31.395 30.300 0.026 0.000 1.111 43 R HN 0.384 nan 8.270 nan 0.000 0.452 44 L N 3.592 125.163 121.223 0.581 0.000 2.317 44 L HA 0.690 5.033 4.340 0.005 0.000 0.281 44 L C -0.676 176.542 176.870 0.580 0.000 1.024 44 L CA -0.046 55.159 54.840 0.609 0.000 0.810 44 L CB 2.032 44.370 42.059 0.465 0.000 1.240 44 L HN 0.732 nan 8.230 nan 0.000 0.427 45 G N 4.359 113.300 108.800 0.234 0.000 2.609 45 G HA2 0.634 4.597 3.960 0.005 0.000 0.308 45 G HA3 0.634 4.597 3.960 0.005 0.000 0.308 45 G C -1.866 173.021 174.900 -0.022 0.000 1.369 45 G CA -0.411 44.734 45.100 0.075 0.000 0.958 45 G HN 0.530 nan 8.290 nan 0.000 0.499 46 V N 0.855 120.822 119.914 0.088 0.000 2.638 46 V HA 0.840 4.963 4.120 0.005 0.000 0.306 46 V C -0.101 175.999 176.094 0.011 0.000 1.052 46 V CA -0.787 61.527 62.300 0.023 0.000 0.885 46 V CB 1.759 33.629 31.823 0.079 0.000 0.999 46 V HN 1.219 nan 8.190 nan 0.000 0.424 47 A N 4.631 127.417 122.820 -0.057 0.000 2.385 47 A HA 0.845 5.168 4.320 0.005 0.000 0.290 47 A C -1.462 176.094 177.584 -0.047 0.000 1.094 47 A CA -0.429 51.584 52.037 -0.040 0.000 0.729 47 A CB 1.325 20.287 19.000 -0.064 0.000 1.194 47 A HN 0.861 nan 8.150 nan 0.000 0.442 48 L N 3.621 124.835 121.223 -0.015 0.000 2.313 48 L HA 0.737 5.080 4.340 0.005 0.000 0.283 48 L C -1.019 175.825 176.870 -0.043 0.000 1.013 48 L CA -0.306 54.521 54.840 -0.022 0.000 0.816 48 L CB 1.009 43.089 42.059 0.035 0.000 1.236 48 L HN 0.590 nan 8.230 nan 0.000 0.419 49 I N 4.769 125.286 120.570 -0.087 0.000 2.362 49 I HA 0.335 4.508 4.170 0.005 0.000 0.289 49 I C -0.398 175.616 176.117 -0.172 0.000 0.994 49 I CA -0.612 60.624 61.300 -0.106 0.000 1.158 49 I CB 1.474 39.412 38.000 -0.103 0.000 1.315 49 I HN 0.587 nan 8.210 nan 0.000 0.451 50 N N 4.362 122.949 118.700 -0.189 0.000 2.437 50 N HA 0.076 4.819 4.740 0.005 0.000 0.243 50 N C 0.966 176.349 175.510 -0.211 0.000 1.041 50 N CA -0.295 52.578 53.050 -0.295 0.000 0.940 50 N CB 1.140 39.411 38.487 -0.360 0.000 1.133 50 N HN 0.700 nan 8.380 nan 0.000 0.506 51 T N 0.624 115.047 114.554 -0.219 0.000 3.163 51 T HA 0.045 4.398 4.350 0.005 0.000 0.260 51 T C 1.628 176.253 174.700 -0.125 0.000 1.156 51 T CA 0.617 62.622 62.100 -0.158 0.000 1.072 51 T CB -0.110 68.660 68.868 -0.164 0.000 0.937 51 T HN 0.383 nan 8.240 nan 0.000 0.528 52 A N 2.895 125.633 122.820 -0.136 0.000 1.908 52 A HA -0.067 4.256 4.320 0.005 0.000 0.218 52 A C 1.968 179.519 177.584 -0.055 0.000 1.181 52 A CA 1.748 53.736 52.037 -0.082 0.000 0.627 52 A CB -0.367 18.595 19.000 -0.063 0.000 0.818 52 A HN 0.766 nan 8.150 nan 0.000 0.445 53 D N -4.131 116.234 120.400 -0.059 0.000 2.530 53 D HA 0.041 4.684 4.640 0.005 0.000 0.253 53 D C -0.029 176.250 176.300 -0.036 0.000 1.338 53 D CA 0.314 54.294 54.000 -0.034 0.000 0.806 53 D CB -0.836 39.958 40.800 -0.010 0.000 1.160 53 D HN 0.287 nan 8.370 nan 0.000 0.514 54 N N 0.389 119.056 118.700 -0.055 0.000 2.800 54 N HA -0.178 4.565 4.740 0.005 0.000 0.250 54 N C -0.069 175.419 175.510 -0.037 0.000 1.078 54 N CA 1.186 54.206 53.050 -0.051 0.000 0.804 54 N CB -2.446 36.017 38.487 -0.039 0.000 1.135 54 N HN 0.601 nan 8.380 nan 0.000 0.565 55 S N -0.297 115.384 115.700 -0.032 0.000 2.593 55 S HA 0.438 4.911 4.470 0.005 0.000 0.269 55 S C 0.150 174.743 174.600 -0.012 0.000 1.334 55 S CA -0.243 57.953 58.200 -0.007 0.000 1.015 55 S CB 1.836 65.049 63.200 0.022 0.000 0.912 55 S HN 0.251 nan 8.310 nan 0.000 0.541 56 Q N 0.627 120.435 119.800 0.013 0.000 2.389 56 Q HA 0.650 4.993 4.340 0.005 0.000 0.277 56 Q C -0.867 175.161 176.000 0.047 0.000 1.082 56 Q CA -0.615 55.197 55.803 0.015 0.000 0.810 56 Q CB 2.173 30.914 28.738 0.005 0.000 1.374 56 Q HN 0.717 nan 8.270 nan 0.000 0.422 60 Y N 2.854 123.178 120.300 0.039 0.000 2.315 60 Y HA 0.437 4.989 4.550 0.002 0.000 0.324 60 Y C 0.326 176.284 175.900 0.097 0.000 1.062 60 Y CA -0.610 57.526 58.100 0.060 0.000 1.159 60 Y CB 1.342 39.836 38.460 0.057 0.000 1.145 60 Y HN 0.612 nan 8.280 nan 0.000 0.442 61 R N 2.852 123.202 120.500 -0.250 0.000 3.516 61 R HA -0.267 4.077 4.340 0.005 0.000 0.271 61 R C 0.756 177.137 176.300 0.135 0.000 1.098 61 R CA 0.768 56.842 56.100 -0.042 0.000 0.732 61 R CB -1.586 28.762 30.300 0.079 0.000 1.152 61 R HN 0.662 nan 8.270 nan 0.000 0.455 62 A N 0.067 122.933 122.820 0.078 0.000 2.167 62 A HA -0.065 4.258 4.320 0.005 0.000 0.214 62 A C 1.199 178.840 177.584 0.096 0.000 1.151 62 A CA 0.904 52.994 52.037 0.088 0.000 0.735 62 A CB 0.177 19.205 19.000 0.047 0.000 0.802 62 A HN 0.274 nan 8.150 nan 0.000 0.467 63 D N 0.311 120.759 120.400 0.080 0.000 2.368 63 D HA 0.093 4.737 4.640 0.005 0.000 0.218 63 D C -0.239 176.107 176.300 0.078 0.000 1.112 63 D CA 0.102 54.143 54.000 0.068 0.000 0.834 63 D CB 0.287 41.105 40.800 0.030 0.000 0.953 63 D HN 0.575 nan 8.370 nan 0.000 0.505 64 E N 1.054 121.333 120.200 0.131 0.000 2.249 64 E HA 0.288 4.641 4.350 0.005 0.000 0.280 64 E C 0.200 176.859 176.600 0.098 0.000 1.016 64 E CA -0.507 55.921 56.400 0.047 0.000 0.830 64 E CB 1.799 31.470 29.700 -0.047 0.000 1.081 64 E HN -0.111 nan 8.360 nan 0.000 0.395 65 R N 1.980 122.458 120.500 -0.036 0.000 2.590 65 R HA 0.262 4.605 4.340 0.005 0.000 0.274 65 R C -0.717 175.489 176.300 -0.156 0.000 1.061 65 R CA 0.367 56.474 56.100 0.012 0.000 1.081 65 R CB 0.350 30.627 30.300 -0.039 0.000 0.984 65 R HN 0.336 nan 8.270 nan 0.000 0.448 66 F N 0.039 119.999 119.950 0.017 0.000 2.588 66 F HA 0.382 4.912 4.527 0.004 0.000 0.310 66 F C 0.153 175.851 175.800 -0.169 0.000 1.082 66 F CA -1.103 56.854 58.000 -0.071 0.000 0.929 66 F CB 1.572 40.538 39.000 -0.056 0.000 1.254 66 F HN 0.505 nan 8.300 nan 0.000 0.455 67 A N 3.555 126.362 122.820 -0.022 0.000 2.524 67 A HA 0.243 4.566 4.320 0.005 0.000 0.250 67 A C 0.956 178.411 177.584 -0.216 0.000 1.078 67 A CA -0.067 51.908 52.037 -0.102 0.000 0.761 67 A CB 0.141 19.090 19.000 -0.084 0.000 1.012 67 A HN 0.984 nan 8.150 nan 0.000 0.500 68 M N 1.452 120.934 119.600 -0.198 0.000 2.254 68 M HA -0.049 4.434 4.480 0.005 0.000 0.265 68 M C 1.240 177.450 176.300 -0.150 0.000 1.066 68 M CA 0.883 56.050 55.300 -0.221 0.000 1.123 68 M CB -0.843 31.726 32.600 -0.052 0.000 1.388 68 M HN 0.909 nan 8.290 nan 0.000 0.425 69 C N -1.034 118.209 119.300 -0.095 0.000 0.168 69 C HA -0.275 4.188 4.460 0.005 0.000 0.017 69 C C 2.126 177.108 174.990 -0.012 0.000 0.171 69 C CA 0.638 59.626 59.018 -0.051 0.000 0.499 69 C CB -1.823 25.883 27.740 -0.057 0.000 3.212 69 C HN 0.554 nan 8.230 nan 0.000 1.118 70 S N 0.957 116.653 115.700 -0.007 0.000 2.547 70 S HA -0.095 4.378 4.470 0.005 0.000 0.235 70 S C 1.690 176.329 174.600 0.064 0.000 0.980 70 S CA 1.619 59.832 58.200 0.022 0.000 0.941 70 S CB -0.482 62.716 63.200 -0.005 0.000 0.763 70 S HN 0.993 nan 8.310 nan 0.000 0.532 71 T N 0.696 115.299 114.554 0.081 0.000 2.929 71 T HA -0.107 4.246 4.350 0.005 0.000 0.271 71 T C 1.871 176.686 174.700 0.192 0.000 1.085 71 T CA 1.362 63.551 62.100 0.150 0.000 1.125 71 T CB -0.605 68.402 68.868 0.232 0.000 0.874 71 T HN 0.475 nan 8.240 nan 0.000 0.494 72 S N 1.468 117.278 115.700 0.183 0.000 2.469 72 S HA -0.036 4.437 4.470 0.005 0.000 0.238 72 S C 1.881 176.620 174.600 0.231 0.000 0.998 72 S CA 0.538 58.904 58.200 0.276 0.000 0.957 72 S CB -0.503 62.819 63.200 0.203 0.000 0.764 72 S HN 0.631 nan 8.310 nan 0.000 0.514 73 K N 0.877 121.366 120.400 0.148 0.000 2.209 73 K HA 0.006 4.329 4.320 0.005 0.000 0.204 73 K C 1.929 178.595 176.600 0.111 0.000 1.048 73 K CA 1.212 57.563 56.287 0.108 0.000 0.940 73 K CB -0.495 32.045 32.500 0.067 0.000 0.729 73 K HN 0.285 nan 8.250 nan 0.000 0.451 74 V N 1.235 121.231 119.914 0.136 0.000 2.332 74 V HA -0.280 3.843 4.120 0.005 0.000 0.248 74 V C 2.271 178.449 176.094 0.141 0.000 1.055 74 V CA 1.728 64.112 62.300 0.141 0.000 1.038 74 V CB -0.331 31.580 31.823 0.147 0.000 0.651 74 V HN 0.330 nan 8.190 nan 0.000 0.450 75 M N 0.373 120.060 119.600 0.145 0.000 2.132 75 M HA -0.038 4.445 4.480 0.005 0.000 0.263 75 M C 2.051 178.412 176.300 0.101 0.000 1.065 75 M CA 2.038 57.399 55.300 0.102 0.000 1.122 75 M CB -0.661 31.861 32.600 -0.131 0.000 1.365 75 M HN 0.278 nan 8.290 nan 0.000 0.411 76 A N -0.458 122.427 122.820 0.109 0.000 1.873 76 A HA 0.039 4.362 4.320 0.005 0.000 0.215 76 A C 2.338 179.922 177.584 0.001 0.000 1.186 76 A CA 1.932 54.005 52.037 0.059 0.000 0.616 76 A CB -1.390 17.662 19.000 0.086 0.000 0.823 76 A HN 0.583 nan 8.150 nan 0.000 0.442 77 A N -0.131 122.708 122.820 0.032 0.000 1.902 77 A HA 0.159 4.482 4.320 0.005 0.000 0.217 77 A C 2.493 180.113 177.584 0.059 0.000 1.181 77 A CA 2.095 54.162 52.037 0.049 0.000 0.623 77 A CB -1.001 18.040 19.000 0.070 0.000 0.818 77 A HN 1.070 nan 8.150 nan 0.000 0.443 78 A N -0.216 122.629 122.820 0.041 0.000 1.933 78 A HA 0.186 4.510 4.320 0.005 0.000 0.218 78 A C 2.462 179.763 177.584 -0.472 0.000 1.175 78 A CA 1.931 53.961 52.037 -0.013 0.000 0.628 78 A CB -0.904 18.213 19.000 0.196 0.000 0.814 78 A HN 1.034 nan 8.150 nan 0.000 0.444 79 A N -0.519 121.818 122.820 -0.805 0.000 1.902 79 A HA -0.003 4.320 4.320 0.005 0.000 0.217 79 A C 2.203 179.475 177.584 -0.521 0.000 1.181 79 A CA 1.798 53.068 52.037 -1.278 0.000 0.623 79 A CB -0.830 17.725 19.000 -0.741 0.000 0.818 79 A HN 0.384 nan 8.150 nan 0.000 0.443 80 V N 0.076 119.853 119.914 -0.227 0.000 2.358 80 V HA -0.226 3.897 4.120 0.005 0.000 0.246 80 V C 2.535 178.593 176.094 -0.060 0.000 1.047 80 V CA 1.748 64.004 62.300 -0.073 0.000 1.035 80 V CB -0.774 31.037 31.823 -0.019 0.000 0.658 80 V HN 0.562 nan 8.190 nan 0.000 0.452 81 L N 0.049 121.245 121.223 -0.045 0.000 2.042 81 L HA -0.236 4.108 4.340 0.005 0.000 0.210 81 L C 2.634 179.475 176.870 -0.048 0.000 1.076 81 L CA 1.860 56.689 54.840 -0.019 0.000 0.749 81 L CB -0.625 41.441 42.059 0.012 0.000 0.893 81 L HN 0.307 nan 8.230 nan 0.000 0.432 82 K N 0.484 120.817 120.400 -0.111 0.000 2.032 82 K HA -0.215 4.108 4.320 0.005 0.000 0.209 82 K C 2.066 178.655 176.600 -0.018 0.000 1.048 82 K CA 1.646 57.910 56.287 -0.038 0.000 0.927 82 K CB -0.266 32.222 32.500 -0.020 0.000 0.712 82 K HN 0.297 nan 8.250 nan 0.000 0.441 83 Q N -0.078 119.697 119.800 -0.042 0.000 2.135 83 Q HA -0.147 4.197 4.340 0.005 0.000 0.204 83 Q C 2.010 178.019 176.000 0.015 0.000 0.981 83 Q CA 1.883 57.692 55.803 0.010 0.000 0.856 83 Q CB -0.257 28.509 28.738 0.047 0.000 0.902 83 Q HN 0.573 nan 8.270 nan 0.000 0.425 84 S N 0.428 116.128 115.700 -0.001 0.000 2.474 84 S HA -0.138 4.335 4.470 0.005 0.000 0.235 84 S C 1.414 176.005 174.600 -0.016 0.000 0.997 84 S CA 0.890 59.086 58.200 -0.007 0.000 0.949 84 S CB -0.121 63.071 63.200 -0.014 0.000 0.766 84 S HN 0.350 nan 8.310 nan 0.000 0.517 85 E N 1.513 121.708 120.200 -0.009 0.000 2.338 85 E HA -0.050 4.303 4.350 0.005 0.000 0.197 85 E C 1.561 178.156 176.600 -0.009 0.000 1.007 85 E CA 1.139 57.533 56.400 -0.010 0.000 0.849 85 E CB -0.107 29.594 29.700 0.003 0.000 0.774 85 E HN 0.836 nan 8.360 nan 0.000 0.506 86 S N -0.246 115.454 115.700 -0.001 0.000 2.650 86 S HA 0.095 4.568 4.470 0.005 0.000 0.240 86 S C -0.115 174.486 174.600 0.001 0.000 1.007 86 S CA -0.552 57.649 58.200 0.002 0.000 0.984 86 S CB 0.583 63.792 63.200 0.014 0.000 0.910 86 S HN 0.009 nan 8.310 nan 0.000 0.509 87 D N 2.086 122.481 120.400 -0.008 0.000 2.323 87 D HA 0.192 4.835 4.640 0.005 0.000 0.242 87 D C 0.662 176.929 176.300 -0.054 0.000 1.347 87 D CA -0.440 53.557 54.000 -0.004 0.000 0.988 87 D CB 1.356 42.180 40.800 0.041 0.000 1.314 87 D HN 0.270 nan 8.370 nan 0.000 0.564 88 K N 1.967 122.273 120.400 -0.156 0.000 2.442 88 K HA -0.075 4.249 4.320 0.005 0.000 0.198 88 K C 0.381 176.795 176.600 -0.310 0.000 1.042 88 K CA 0.843 56.979 56.287 -0.252 0.000 0.958 88 K CB 0.018 32.323 32.500 -0.325 0.000 0.766 88 K HN 0.350 nan 8.250 nan 0.000 0.474 89 H N -0.041 119.030 119.070 0.002 0.000 2.551 89 H HA 0.085 4.644 4.556 0.005 0.000 0.271 89 H C 1.635 176.961 175.328 -0.003 0.000 0.984 89 H CA 0.022 56.071 56.048 0.001 0.000 1.164 89 H CB 0.446 30.211 29.762 0.005 0.000 1.437 89 H HN 0.136 nan 8.280 nan 0.000 0.550 90 L N 0.939 122.205 121.223 0.071 0.000 2.027 90 L HA -0.098 4.245 4.340 0.005 0.000 0.206 90 L C 2.076 178.945 176.870 -0.003 0.000 1.074 90 L CA 1.364 56.223 54.840 0.032 0.000 0.745 90 L CB -0.655 41.413 42.059 0.016 0.000 0.898 90 L HN 0.133 nan 8.230 nan 0.000 0.433 91 L N -0.342 120.885 121.223 0.007 0.000 2.191 91 L HA -0.158 4.185 4.340 0.005 0.000 0.212 91 L C 1.387 178.270 176.870 0.021 0.000 1.103 91 L CA 0.716 55.566 54.840 0.017 0.000 0.769 91 L CB -0.561 41.518 42.059 0.034 0.000 0.908 91 L HN 0.374 nan 8.230 nan 0.000 0.438 92 N N -0.246 118.472 118.700 0.030 0.000 2.322 92 N HA -0.026 4.717 4.740 0.005 0.000 0.194 92 N C 0.477 175.998 175.510 0.018 0.000 1.126 92 N CA 0.113 53.181 53.050 0.030 0.000 0.845 92 N CB 0.130 38.645 38.487 0.047 0.000 0.976 92 N HN 0.382 nan 8.380 nan 0.000 0.475 93 Q N 1.339 121.144 119.800 0.008 0.000 2.274 93 Q HA 0.051 4.394 4.340 0.005 0.000 0.280 93 Q C -0.299 175.689 176.000 -0.020 0.000 1.047 93 Q CA -0.067 55.734 55.803 -0.003 0.000 0.907 93 Q CB 0.641 29.371 28.738 -0.012 0.000 1.171 93 Q HN 0.100 nan 8.270 nan 0.000 0.381 94 R N 2.056 122.549 120.500 -0.011 0.000 2.491 94 R HA 0.255 4.598 4.340 0.005 0.000 0.283 94 R C -0.892 175.400 176.300 -0.012 0.000 1.072 94 R CA -0.234 55.857 56.100 -0.015 0.000 1.048 94 R CB 0.885 31.181 30.300 -0.007 0.000 0.983 94 R HN 0.382 nan 8.270 nan 0.000 0.450 95 V N 3.096 122.998 119.914 -0.019 0.000 2.483 95 V HA 0.148 4.271 4.120 0.005 0.000 0.297 95 V C -0.232 175.859 176.094 -0.005 0.000 1.027 95 V CA -0.852 61.444 62.300 -0.008 0.000 0.855 95 V CB 1.775 33.588 31.823 -0.017 0.000 0.995 95 V HN 0.741 nan 8.190 nan 0.000 0.424 96 E N 4.694 124.898 120.200 0.007 0.000 2.344 96 E HA 0.301 4.654 4.350 0.005 0.000 0.270 96 E C -0.828 175.781 176.600 0.014 0.000 1.021 96 E CA -0.312 56.094 56.400 0.011 0.000 0.887 96 E CB 0.978 30.686 29.700 0.013 0.000 0.997 96 E HN 0.367 nan 8.360 nan 0.000 0.429 97 I N 4.138 124.720 120.570 0.020 0.000 2.330 97 I HA 0.229 4.402 4.170 0.005 0.000 0.289 97 I C 0.155 176.286 176.117 0.023 0.000 1.001 97 I CA -0.665 60.650 61.300 0.025 0.000 1.193 97 I CB 0.602 38.627 38.000 0.043 0.000 1.345 97 I HN 0.299 nan 8.210 nan 0.000 0.461 98 K N 4.906 125.317 120.400 0.018 0.000 2.221 98 K HA 0.345 4.668 4.320 0.005 0.000 0.243 98 K C 0.793 177.400 176.600 0.012 0.000 0.968 98 K CA -0.814 55.482 56.287 0.014 0.000 0.846 98 K CB 2.300 34.807 32.500 0.013 0.000 1.141 98 K HN 0.370 nan 8.250 nan 0.000 0.434 99 K N 0.983 121.387 120.400 0.008 0.000 2.113 99 K HA -0.185 4.138 4.320 0.005 0.000 0.208 99 K C 1.547 178.151 176.600 0.007 0.000 1.047 99 K CA 2.216 58.506 56.287 0.005 0.000 0.928 99 K CB -0.032 32.469 32.500 0.002 0.000 0.716 99 K HN 0.626 nan 8.250 nan 0.000 0.446 100 S N 0.229 115.934 115.700 0.009 0.000 2.507 100 S HA -0.099 4.374 4.470 0.005 0.000 0.235 100 S C 1.125 175.733 174.600 0.014 0.000 0.988 100 S CA 1.123 59.330 58.200 0.010 0.000 0.944 100 S CB -0.066 63.140 63.200 0.010 0.000 0.762 100 S HN 0.287 nan 8.310 nan 0.000 0.526 101 D N 1.399 121.808 120.400 0.015 0.000 2.317 101 D HA 0.163 4.807 4.640 0.005 0.000 0.211 101 D C 0.531 176.843 176.300 0.020 0.000 0.966 101 D CA 0.224 54.235 54.000 0.018 0.000 0.876 101 D CB -0.146 40.666 40.800 0.019 0.000 0.927 101 D HN 0.442 nan 8.370 nan 0.000 0.519 102 L N 1.504 122.736 121.223 0.016 0.000 2.416 102 L HA 0.096 4.439 4.340 0.005 0.000 0.272 102 L C 1.142 178.025 176.870 0.022 0.000 1.161 102 L CA -0.403 54.447 54.840 0.017 0.000 0.845 102 L CB 0.923 42.987 42.059 0.008 0.000 1.119 102 L HN -0.150 nan 8.230 nan 0.000 0.464 103 V N 0.143 120.075 119.914 0.031 0.000 6.654 103 V HA 0.499 4.622 4.120 0.005 0.000 0.271 103 V C -0.248 175.875 176.094 0.048 0.000 1.660 103 V CA -0.767 61.556 62.300 0.039 0.000 0.586 103 V CB 0.916 32.766 31.823 0.045 0.000 1.532 103 V HN 0.850 nan 8.190 nan 0.000 0.371 104 N N -1.013 117.729 118.700 0.070 0.000 2.456 104 N HA 0.306 5.050 4.740 0.005 0.000 0.296 104 N C -0.623 174.996 175.510 0.181 0.000 1.102 104 N CA -0.524 52.586 53.050 0.100 0.000 0.924 104 N CB 0.652 39.197 38.487 0.097 0.000 1.186 104 N HN 0.967 nan 8.380 nan 0.000 0.492 105 Y N 0.699 121.009 120.300 0.017 0.000 2.947 105 Y HA -0.281 4.272 4.550 0.006 0.000 0.124 105 Y C -0.878 175.036 175.900 0.024 0.000 1.908 105 Y CA 0.898 59.012 58.100 0.024 0.000 0.975 105 Y CB -1.150 37.328 38.460 0.029 0.000 1.591 105 Y HN 0.914 nan 8.280 nan 0.000 0.340 106 N N 3.035 121.685 118.700 -0.083 0.000 2.687 106 N HA 0.316 5.059 4.740 0.005 0.000 0.275 106 N C -2.427 173.004 175.510 -0.131 0.000 1.789 106 N CA -1.251 51.768 53.050 -0.051 0.000 0.806 106 N CB 1.410 39.901 38.487 0.007 0.000 1.256 106 N HN 0.057 nan 8.380 nan 0.000 0.500 107 P HA -0.123 nan 4.420 nan 0.000 0.219 107 P C 1.012 178.197 177.300 -0.192 0.000 1.146 107 P CA 0.750 63.705 63.100 -0.242 0.000 0.808 107 P CB 0.375 31.894 31.700 -0.301 0.000 0.779 108 I N -0.129 120.349 120.570 -0.154 0.000 2.556 108 I HA 0.039 4.213 4.170 0.005 0.000 0.251 108 I C 2.567 178.708 176.117 0.040 0.000 1.105 108 I CA 0.842 62.077 61.300 -0.108 0.000 1.436 108 I CB -2.022 35.895 38.000 -0.138 0.000 1.139 108 I HN -0.110 nan 8.210 nan 0.000 0.438 109 A N 1.665 124.501 122.820 0.026 0.000 1.978 109 A HA -0.222 4.101 4.320 0.005 0.000 0.220 109 A C 2.161 179.770 177.584 0.040 0.000 1.170 109 A CA 1.843 53.919 52.037 0.065 0.000 0.636 109 A CB -0.840 18.177 19.000 0.028 0.000 0.810 109 A HN 0.668 nan 8.150 nan 0.000 0.448 110 E N 0.315 120.502 120.200 -0.021 0.000 2.265 110 E HA -0.198 4.155 4.350 0.005 0.000 0.196 110 E C 1.527 178.072 176.600 -0.091 0.000 0.996 110 E CA 1.307 57.679 56.400 -0.048 0.000 0.832 110 E CB -0.297 29.364 29.700 -0.064 0.000 0.756 110 E HN 0.618 nan 8.360 nan 0.000 0.491 111 K N -0.143 120.165 120.400 -0.152 0.000 2.365 111 K HA -0.030 4.294 4.320 0.005 0.000 0.199 111 K C 1.014 177.308 176.600 -0.509 0.000 1.045 111 K CA 0.818 56.903 56.287 -0.337 0.000 0.962 111 K CB 0.065 32.290 32.500 -0.459 0.000 0.759 111 K HN 0.367 nan 8.250 nan 0.000 0.469 112 H N -0.431 118.610 119.070 -0.048 0.000 2.784 112 H HA 0.151 4.710 4.556 0.005 0.000 0.273 112 H C -0.125 175.186 175.328 -0.028 0.000 1.112 112 H CA -0.278 55.748 56.048 -0.037 0.000 1.162 112 H CB 0.466 30.206 29.762 -0.038 0.000 1.586 112 H HN -0.153 nan 8.280 nan 0.000 0.548 113 V N 3.035 122.964 119.914 0.026 0.000 2.694 113 V HA -0.133 3.990 4.120 0.005 0.000 0.306 113 V C 0.976 177.078 176.094 0.013 0.000 1.054 113 V CA 0.631 62.941 62.300 0.017 0.000 1.161 113 V CB 0.326 32.146 31.823 -0.005 0.000 0.916 113 V HN 0.678 nan 8.190 nan 0.000 0.490 114 N N 1.866 120.577 118.700 0.018 0.000 2.965 114 N HA -0.148 4.595 4.740 0.005 0.000 0.232 114 N C 0.386 175.910 175.510 0.022 0.000 0.913 114 N CA 1.394 54.452 53.050 0.014 0.000 0.981 114 N CB -1.094 37.396 38.487 0.004 0.000 1.077 114 N HN 0.881 nan 8.380 nan 0.000 0.589 115 G N -0.681 108.144 108.800 0.041 0.000 3.107 115 G HA2 0.715 4.678 3.960 0.005 0.000 0.232 115 G HA3 0.715 4.678 3.960 0.005 0.000 0.232 115 G C -0.236 174.691 174.900 0.045 0.000 1.339 115 G CA 0.475 45.606 45.100 0.051 0.000 1.033 115 G HN 0.268 nan 8.290 nan 0.000 0.567 116 T N -2.508 112.066 114.554 0.034 0.000 2.924 116 T HA 0.752 5.105 4.350 0.005 0.000 0.291 116 T C -0.352 174.315 174.700 -0.056 0.000 1.045 116 T CA -0.671 61.427 62.100 -0.002 0.000 1.015 116 T CB 1.858 70.721 68.868 -0.007 0.000 1.103 116 T HN 0.364 nan 8.240 nan 0.000 0.496 117 M N 2.088 121.634 119.600 -0.091 0.000 2.530 117 M HA 0.449 4.932 4.480 0.005 0.000 0.307 117 M C 0.335 176.577 176.300 -0.096 0.000 1.161 117 M CA -0.895 54.308 55.300 -0.161 0.000 0.903 117 M CB 2.768 35.240 32.600 -0.213 0.000 1.711 117 M HN 0.991 nan 8.290 nan 0.000 0.451 118 T N -1.024 113.479 114.554 -0.086 0.000 2.828 118 T HA 0.370 4.723 4.350 0.005 0.000 0.290 118 T C 1.087 175.751 174.700 -0.060 0.000 1.019 118 T CA -0.719 61.349 62.100 -0.052 0.000 1.031 118 T CB 0.722 69.577 68.868 -0.022 0.000 1.001 118 T HN 0.649 nan 8.240 nan 0.000 0.531 119 L N 1.110 122.295 121.223 -0.063 0.000 2.079 119 L HA -0.077 4.266 4.340 0.005 0.000 0.210 119 L C 3.163 180.024 176.870 -0.016 0.000 1.081 119 L CA 1.671 56.461 54.840 -0.083 0.000 0.752 119 L CB -1.020 40.944 42.059 -0.159 0.000 0.896 119 L HN 0.967 nan 8.230 nan 0.000 0.433 120 A N -0.065 122.791 122.820 0.061 0.000 1.902 120 A HA -0.240 4.083 4.320 0.005 0.000 0.217 120 A C 2.151 179.795 177.584 0.099 0.000 1.181 120 A CA 1.803 53.967 52.037 0.213 0.000 0.623 120 A CB -0.451 18.690 19.000 0.235 0.000 0.818 120 A HN 0.457 nan 8.150 nan 0.000 0.443 121 E N -0.312 119.892 120.200 0.008 0.000 2.153 121 E HA -0.125 4.228 4.350 0.005 0.000 0.194 121 E C 1.899 178.413 176.600 -0.144 0.000 0.988 121 E CA 1.033 57.394 56.400 -0.064 0.000 0.811 121 E CB -0.258 29.379 29.700 -0.106 0.000 0.746 121 E HN 0.635 nan 8.360 nan 0.000 0.466 122 L N 0.065 121.204 121.223 -0.139 0.000 2.056 122 L HA -0.078 4.265 4.340 0.005 0.000 0.207 122 L C 2.554 179.278 176.870 -0.243 0.000 1.078 122 L CA 1.132 55.882 54.840 -0.150 0.000 0.749 122 L CB -0.597 41.400 42.059 -0.104 0.000 0.901 122 L HN 0.224 nan 8.230 nan 0.000 0.433 123 G N -0.300 108.287 108.800 -0.356 0.000 2.446 123 G HA2 -0.284 3.679 3.960 0.005 0.000 0.217 123 G HA3 -0.284 3.679 3.960 0.005 0.000 0.217 123 G C 1.771 176.004 174.900 -1.111 0.000 1.168 123 G CA 0.869 45.532 45.100 -0.727 0.000 0.771 123 G HN 0.462 nan 8.290 nan 0.000 0.551 124 A N 1.109 123.260 122.820 -1.115 0.000 1.902 124 A HA 0.249 4.572 4.320 0.005 0.000 0.217 124 A C 2.821 180.205 177.584 -0.334 0.000 1.181 124 A CA 2.385 53.885 52.037 -0.895 0.000 0.623 124 A CB -0.798 18.009 19.000 -0.321 0.000 0.818 124 A HN 0.813 nan 8.150 nan 0.000 0.443 125 A N -0.225 122.485 122.820 -0.184 0.000 1.898 125 A HA 0.207 4.530 4.320 0.005 0.000 0.216 125 A C 2.517 180.111 177.584 0.017 0.000 1.181 125 A CA 1.989 54.030 52.037 0.007 0.000 0.620 125 A CB -1.041 17.939 19.000 -0.034 0.000 0.819 125 A HN 1.052 nan 8.150 nan 0.000 0.442 126 A N -0.272 122.495 122.820 -0.089 0.000 1.908 126 A HA -0.061 4.262 4.320 0.005 0.000 0.218 126 A C 2.184 179.745 177.584 -0.038 0.000 1.181 126 A CA 1.639 53.648 52.037 -0.046 0.000 0.627 126 A CB -0.536 18.416 19.000 -0.080 0.000 0.818 126 A HN 0.473 nan 8.150 nan 0.000 0.445 127 L N -1.574 119.569 121.223 -0.134 0.000 2.127 127 L HA -0.107 4.236 4.340 0.005 0.000 0.203 127 L C 2.725 179.564 176.870 -0.051 0.000 1.080 127 L CA 1.125 55.919 54.840 -0.077 0.000 0.768 127 L CB -0.519 41.484 42.059 -0.092 0.000 0.924 127 L HN 0.457 nan 8.230 nan 0.000 0.444 128 Q N -1.392 118.353 119.800 -0.091 0.000 2.354 128 Q HA -0.042 4.302 4.340 0.005 0.000 0.203 128 Q C 0.966 176.713 176.000 -0.422 0.000 0.933 128 Q CA 0.948 56.631 55.803 -0.200 0.000 0.901 128 Q CB 0.425 29.043 28.738 -0.200 0.000 1.007 128 Q HN 0.509 nan 8.270 nan 0.000 0.495 129 Y N -1.440 118.880 120.300 0.032 0.000 2.527 129 Y HA 0.230 4.783 4.550 0.006 0.000 0.247 129 Y C 0.737 176.745 175.900 0.181 0.000 1.138 129 Y CA -0.220 57.933 58.100 0.089 0.000 1.228 129 Y CB 1.239 39.727 38.460 0.045 0.000 1.252 129 Y HN -0.179 nan 8.280 nan 0.000 0.531 130 S N 1.537 117.363 115.700 0.210 0.000 3.698 130 S HA -0.216 4.258 4.470 0.005 0.000 0.338 130 S C -0.200 174.569 174.600 0.281 0.000 1.089 130 S CA 0.604 58.916 58.200 0.187 0.000 0.991 130 S CB -1.264 61.999 63.200 0.104 0.000 0.909 130 S HN 0.576 nan 8.310 nan 0.000 0.485 131 D N 0.753 121.291 120.400 0.231 0.000 2.371 131 D HA 0.134 4.778 4.640 0.005 0.000 0.256 131 D C 1.230 177.614 176.300 0.141 0.000 1.193 131 D CA -0.164 53.951 54.000 0.192 0.000 0.881 131 D CB 0.411 41.269 40.800 0.097 0.000 1.143 131 D HN 0.351 nan 8.370 nan 0.000 0.473 132 N N 2.131 120.931 118.700 0.167 0.000 2.300 132 N HA -0.096 4.648 4.740 0.005 0.000 0.179 132 N C 1.517 177.070 175.510 0.071 0.000 1.016 132 N CA 0.788 53.905 53.050 0.111 0.000 0.876 132 N CB -0.030 38.530 38.487 0.121 0.000 0.979 132 N HN 0.434 nan 8.380 nan 0.000 0.432 133 T N 0.914 115.505 114.554 0.062 0.000 2.746 133 T HA -0.046 4.307 4.350 0.005 0.000 0.267 133 T C 1.961 176.678 174.700 0.028 0.000 1.039 133 T CA 1.288 63.412 62.100 0.039 0.000 1.142 133 T CB -0.278 68.608 68.868 0.030 0.000 0.866 133 T HN 0.303 nan 8.240 nan 0.000 0.444 134 A N 1.596 124.429 122.820 0.022 0.000 1.883 134 A HA -0.133 4.190 4.320 0.005 0.000 0.217 134 A C 2.252 179.838 177.584 0.003 0.000 1.186 134 A CA 2.076 54.111 52.037 -0.003 0.000 0.624 134 A CB -0.729 18.257 19.000 -0.023 0.000 0.822 134 A HN 0.438 nan 8.150 nan 0.000 0.444 135 M N 0.634 120.247 119.600 0.022 0.000 2.080 135 M HA -0.166 4.318 4.480 0.005 0.000 0.260 135 M C 1.408 177.731 176.300 0.039 0.000 1.068 135 M CA 2.173 57.492 55.300 0.031 0.000 1.109 135 M CB -0.873 31.755 32.600 0.047 0.000 1.342 135 M HN 0.391 nan 8.290 nan 0.000 0.405 136 N N 0.205 118.929 118.700 0.039 0.000 2.166 136 N HA -0.130 4.613 4.740 0.005 0.000 0.186 136 N C 1.529 177.064 175.510 0.042 0.000 1.019 136 N CA 1.140 54.215 53.050 0.041 0.000 0.856 136 N CB -0.344 38.165 38.487 0.037 0.000 0.993 136 N HN 0.366 nan 8.380 nan 0.000 0.426 137 K N 0.854 121.274 120.400 0.034 0.000 2.097 137 K HA 0.028 4.351 4.320 0.005 0.000 0.205 137 K C 2.129 178.766 176.600 0.062 0.000 1.050 137 K CA 0.431 56.742 56.287 0.040 0.000 0.938 137 K CB -0.507 32.004 32.500 0.018 0.000 0.718 137 K HN 0.267 nan 8.250 nan 0.000 0.442 138 L N 0.472 121.722 121.223 0.045 0.000 2.017 138 L HA -0.140 4.203 4.340 0.005 0.000 0.208 138 L C 2.453 179.381 176.870 0.097 0.000 1.073 138 L CA 1.085 55.962 54.840 0.063 0.000 0.745 138 L CB -0.512 41.561 42.059 0.024 0.000 0.894 138 L HN 0.046 nan 8.230 nan 0.000 0.432 139 I N 0.066 120.680 120.570 0.073 0.000 2.163 139 I HA -0.306 3.867 4.170 0.005 0.000 0.243 139 I C 2.831 178.984 176.117 0.061 0.000 1.085 139 I CA 1.295 62.637 61.300 0.071 0.000 1.347 139 I CB -0.514 37.526 38.000 0.065 0.000 1.044 139 I HN 0.215 nan 8.210 nan 0.000 0.408 140 A N 0.118 122.975 122.820 0.062 0.000 1.902 140 A HA -0.308 4.016 4.320 0.005 0.000 0.217 140 A C 2.192 179.800 177.584 0.040 0.000 1.181 140 A CA 2.152 54.217 52.037 0.046 0.000 0.623 140 A CB -1.035 17.993 19.000 0.047 0.000 0.818 140 A HN 0.568 nan 8.150 nan 0.000 0.443 141 H N -0.020 119.055 119.070 0.009 0.000 2.352 141 H HA -0.047 4.512 4.556 0.005 0.000 0.299 141 H C 1.622 176.954 175.328 0.006 0.000 1.097 141 H CA 2.058 58.109 56.048 0.006 0.000 1.311 141 H CB -0.302 29.461 29.762 0.001 0.000 1.377 141 H HN 0.367 nan 8.280 nan 0.000 0.504 142 L N -1.151 120.025 121.223 -0.077 0.000 2.275 142 L HA 0.058 4.401 4.340 0.005 0.000 0.215 142 L C 1.779 178.596 176.870 -0.089 0.000 1.119 142 L CA 0.893 55.678 54.840 -0.091 0.000 0.790 142 L CB -0.020 42.052 42.059 0.021 0.000 0.919 142 L HN 0.724 nan 8.230 nan 0.000 0.443 143 G N -0.978 107.785 108.800 -0.062 0.000 2.154 143 G HA2 0.086 4.049 3.960 0.005 0.000 0.186 143 G HA3 0.086 4.049 3.960 0.005 0.000 0.186 143 G C 0.416 175.317 174.900 0.002 0.000 1.000 143 G CA -0.290 44.788 45.100 -0.036 0.000 0.664 143 G HN 0.826 nan 8.290 nan 0.000 0.513 144 G N -1.489 107.323 108.800 0.020 0.000 2.440 144 G HA2 0.383 4.347 3.960 0.005 0.000 0.684 144 G HA3 0.383 4.347 3.960 0.005 0.000 0.684 144 G C -1.355 173.579 174.900 0.057 0.000 1.309 144 G CA 0.153 45.274 45.100 0.035 0.000 0.931 144 G HN 0.335 nan 8.290 nan 0.000 0.612 145 P HA -0.053 nan 4.420 nan 0.000 0.216 145 P C 1.622 178.988 177.300 0.110 0.000 1.150 145 P CA 1.877 65.029 63.100 0.087 0.000 0.843 145 P CB -0.014 31.723 31.700 0.061 0.000 0.787 146 D N -0.433 120.016 120.400 0.083 0.000 2.218 146 D HA -0.187 4.457 4.640 0.005 0.000 0.204 146 D C 1.277 177.641 176.300 0.108 0.000 0.976 146 D CA 1.171 55.225 54.000 0.089 0.000 0.853 146 D CB -0.506 40.330 40.800 0.060 0.000 0.939 146 D HN 0.130 nan 8.370 nan 0.000 0.481 147 K N 0.685 121.143 120.400 0.097 0.000 2.217 147 K HA 0.027 4.350 4.320 0.005 0.000 0.202 147 K C 2.416 179.106 176.600 0.150 0.000 1.051 147 K CA 0.255 56.602 56.287 0.100 0.000 0.952 147 K CB -0.407 32.128 32.500 0.060 0.000 0.736 147 K HN 0.204 nan 8.250 nan 0.000 0.453 148 V N 1.471 121.491 119.914 0.177 0.000 2.358 148 V HA -0.189 3.935 4.120 0.005 0.000 0.246 148 V C 2.184 178.453 176.094 0.293 0.000 1.047 148 V CA 2.016 64.460 62.300 0.240 0.000 1.035 148 V CB -0.955 31.036 31.823 0.279 0.000 0.658 148 V HN 0.292 nan 8.190 nan 0.000 0.452 149 T N 0.834 115.594 114.554 0.344 0.000 2.684 149 T HA -0.207 4.147 4.350 0.005 0.000 0.267 149 T C 2.099 176.910 174.700 0.185 0.000 1.036 149 T CA 1.791 64.102 62.100 0.352 0.000 1.148 149 T CB -0.489 68.534 68.868 0.258 0.000 0.863 149 T HN 0.575 nan 8.240 nan 0.000 0.436 150 A N 1.029 123.939 122.820 0.150 0.000 1.933 150 A HA -0.042 4.282 4.320 0.005 0.000 0.218 150 A C 2.014 179.655 177.584 0.096 0.000 1.175 150 A CA 1.409 53.509 52.037 0.105 0.000 0.628 150 A CB -0.944 18.115 19.000 0.099 0.000 0.814 150 A HN 0.487 nan 8.150 nan 0.000 0.444 151 F N 1.129 121.077 119.950 -0.004 0.000 2.102 151 F HA -0.057 4.474 4.527 0.006 0.000 0.298 151 F C 2.492 178.239 175.800 -0.087 0.000 1.105 151 F CA 1.093 59.070 58.000 -0.039 0.000 1.239 151 F CB -0.648 38.327 39.000 -0.042 0.000 0.991 151 F HN 0.247 nan 8.300 nan 0.000 0.474 152 A N 0.752 123.374 122.820 -0.329 0.000 1.883 152 A HA -0.232 4.092 4.320 0.005 0.000 0.217 152 A C 2.346 179.754 177.584 -0.294 0.000 1.186 152 A CA 1.974 53.730 52.037 -0.468 0.000 0.624 152 A CB -0.827 17.862 19.000 -0.520 0.000 0.822 152 A HN 0.482 nan 8.150 nan 0.000 0.444 153 R N 0.111 120.532 120.500 -0.132 0.000 2.120 153 R HA -0.115 4.229 4.340 0.005 0.000 0.234 153 R C 2.533 178.761 176.300 -0.119 0.000 1.123 153 R CA 1.550 57.604 56.100 -0.077 0.000 0.975 153 R CB -0.388 29.908 30.300 -0.007 0.000 0.866 153 R HN 0.732 nan 8.270 nan 0.000 0.446 154 S N 0.596 116.195 115.700 -0.168 0.000 2.474 154 S HA -0.046 4.427 4.470 0.005 0.000 0.235 154 S C 1.677 176.151 174.600 -0.210 0.000 0.997 154 S CA 0.804 58.912 58.200 -0.153 0.000 0.949 154 S CB -0.129 63.005 63.200 -0.110 0.000 0.766 154 S HN 0.273 nan 8.310 nan 0.000 0.517 155 L N 0.755 121.785 121.223 -0.322 0.000 2.611 155 L HA 0.357 4.701 4.340 0.005 0.000 0.229 155 L C 1.770 178.542 176.870 -0.164 0.000 1.137 155 L CA 0.299 54.974 54.840 -0.275 0.000 0.901 155 L CB -0.632 41.189 42.059 -0.398 0.000 1.098 155 L HN 0.588 nan 8.230 nan 0.000 0.456 156 G N 0.165 108.889 108.800 -0.127 0.000 2.157 156 G HA2 -0.266 3.698 3.960 0.005 0.000 0.248 156 G HA3 -0.266 3.698 3.960 0.005 0.000 0.248 156 G C 0.029 174.894 174.900 -0.059 0.000 0.979 156 G CA 0.075 45.129 45.100 -0.076 0.000 0.650 156 G HN 0.383 nan 8.290 nan 0.000 0.529 157 D N 0.903 121.257 120.400 -0.076 0.000 2.365 157 D HA 0.372 5.015 4.640 0.005 0.000 0.237 157 D C 1.311 177.622 176.300 0.019 0.000 1.190 157 D CA -0.275 53.709 54.000 -0.026 0.000 0.867 157 D CB 0.425 41.197 40.800 -0.047 0.000 1.050 157 D HN 0.554 nan 8.370 nan 0.000 0.491 158 E N 1.433 121.652 120.200 0.031 0.000 2.489 158 E HA 0.020 4.373 4.350 0.005 0.000 0.193 158 E C 0.853 177.494 176.600 0.068 0.000 1.057 158 E CA 0.315 56.740 56.400 0.041 0.000 0.866 158 E CB 0.580 30.294 29.700 0.024 0.000 0.916 158 E HN 0.357 nan 8.360 nan 0.000 0.500 159 T N 0.305 114.919 114.554 0.101 0.000 3.071 159 T HA 0.051 4.404 4.350 0.005 0.000 0.239 159 T C 0.300 175.091 174.700 0.151 0.000 0.997 159 T CA -0.431 61.734 62.100 0.108 0.000 1.134 159 T CB -0.131 68.800 68.868 0.104 0.000 0.928 159 T HN 0.112 nan 8.240 nan 0.000 0.453 160 F N 5.244 125.219 119.950 0.042 0.000 2.629 160 F HA 0.173 4.703 4.527 0.005 0.000 0.377 160 F C 0.589 176.416 175.800 0.046 0.000 1.101 160 F CA -0.333 57.700 58.000 0.055 0.000 1.301 160 F CB 0.394 39.426 39.000 0.053 0.000 1.062 160 F HN 0.068 nan 8.300 nan 0.000 0.583 161 R N 6.005 126.238 120.500 -0.445 0.000 2.564 161 R HA 0.675 5.018 4.340 0.005 0.000 0.284 161 R C -2.388 173.590 176.300 -0.536 0.000 1.031 161 R CA -1.227 54.707 56.100 -0.277 0.000 0.904 161 R CB 1.440 31.681 30.300 -0.098 0.000 1.199 161 R HN 0.644 nan 8.270 nan 0.000 0.443 162 L N 2.398 123.478 121.223 -0.238 0.000 2.313 162 L HA 0.420 4.763 4.340 0.005 0.000 0.283 162 L C -0.312 176.547 176.870 -0.017 0.000 1.013 162 L CA 0.132 54.902 54.840 -0.117 0.000 0.816 162 L CB 1.720 43.837 42.059 0.097 0.000 1.236 162 L HN 0.832 nan 8.230 nan 0.000 0.419 163 D N 3.173 123.553 120.400 -0.034 0.000 2.457 163 D HA 0.191 4.834 4.640 0.005 0.000 0.254 163 D C 0.242 176.543 176.300 0.001 0.000 1.097 163 D CA 0.212 54.204 54.000 -0.013 0.000 0.870 163 D CB 1.105 41.886 40.800 -0.032 0.000 1.253 163 D HN 0.428 nan 8.370 nan 0.000 0.500 164 R N 0.400 120.900 120.500 -0.001 0.000 2.888 164 R HA 0.421 4.764 4.340 0.005 0.000 0.264 164 R C -0.041 176.271 176.300 0.019 0.000 1.045 164 R CA -0.530 55.575 56.100 0.008 0.000 0.962 164 R CB 1.921 32.220 30.300 -0.001 0.000 1.210 164 R HN -0.056 nan 8.270 nan 0.000 0.479 165 T N -1.758 112.810 114.554 0.023 0.000 2.849 165 T HA 0.308 4.661 4.350 0.005 0.000 0.276 165 T C 0.058 174.774 174.700 0.027 0.000 0.971 165 T CA -0.971 61.147 62.100 0.030 0.000 0.949 165 T CB 0.823 69.710 68.868 0.030 0.000 1.093 165 T HN 0.240 nan 8.240 nan 0.000 0.545 166 E N 2.092 122.311 120.200 0.033 0.000 2.354 166 E HA 0.200 4.553 4.350 0.005 0.000 0.269 166 E C -1.535 175.083 176.600 0.031 0.000 1.036 166 E CA -2.078 54.342 56.400 0.033 0.000 0.876 166 E CB 1.145 30.870 29.700 0.043 0.000 1.009 166 E HN 0.524 nan 8.360 nan 0.000 0.416 167 P HA -0.015 nan 4.420 nan 0.000 0.257 167 P C 1.000 178.311 177.300 0.018 0.000 1.241 167 P CA 0.557 63.673 63.100 0.026 0.000 0.816 167 P CB 0.205 31.922 31.700 0.029 0.000 1.150 168 T N -1.100 113.463 114.554 0.016 0.000 3.007 168 T HA -0.107 4.247 4.350 0.005 0.000 0.270 168 T C 1.702 176.406 174.700 0.005 0.000 1.107 168 T CA 0.747 62.854 62.100 0.012 0.000 1.118 168 T CB -1.269 67.605 68.868 0.011 0.000 0.889 168 T HN 0.079 nan 8.240 nan 0.000 0.506 169 L N -0.227 120.998 121.223 0.003 0.000 2.549 169 L HA 0.289 4.632 4.340 0.005 0.000 0.229 169 L C 1.325 178.187 176.870 -0.014 0.000 1.158 169 L CA 1.103 55.937 54.840 -0.009 0.000 0.842 169 L CB -0.985 41.070 42.059 -0.007 0.000 0.952 169 L HN 0.080 nan 8.230 nan 0.000 0.452 170 N N -0.025 118.673 118.700 -0.004 0.000 2.268 170 N HA 0.003 4.746 4.740 0.005 0.000 0.204 170 N C 1.414 176.936 175.510 0.020 0.000 1.124 170 N CA 0.912 53.960 53.050 -0.003 0.000 0.838 170 N CB 0.082 38.565 38.487 -0.006 0.000 0.994 170 N HN 0.649 nan 8.380 nan 0.000 0.489 171 T N -1.273 113.297 114.554 0.026 0.000 2.833 171 T HA -0.051 4.302 4.350 0.005 0.000 0.269 171 T C 1.291 176.059 174.700 0.114 0.000 1.054 171 T CA 0.966 63.105 62.100 0.066 0.000 1.135 171 T CB -0.236 68.663 68.868 0.051 0.000 0.869 171 T HN 0.231 nan 8.240 nan 0.000 0.466 172 A N 0.757 123.597 122.820 0.033 0.000 2.745 172 A HA -0.125 4.199 4.320 0.005 0.000 0.296 172 A C 0.316 177.827 177.584 -0.123 0.000 1.500 172 A CA 0.615 52.651 52.037 -0.001 0.000 0.766 172 A CB -2.745 16.286 19.000 0.053 0.000 1.030 172 A HN 0.741 nan 8.150 nan 0.000 0.489 173 I N 0.414 120.861 120.570 -0.205 0.000 2.556 173 I HA 0.222 4.395 4.170 0.005 0.000 0.284 173 I C -1.743 174.072 176.117 -0.504 0.000 1.114 173 I CA -1.890 59.106 61.300 -0.506 0.000 1.418 173 I CB 0.580 38.442 38.000 -0.230 0.000 1.394 173 I HN 0.113 nan 8.210 nan 0.000 0.552 174 P HA 0.030 nan 4.420 nan 0.000 0.263 174 P C 0.802 177.935 177.300 -0.278 0.000 1.195 174 P CA 0.702 63.552 63.100 -0.416 0.000 0.762 174 P CB 0.583 32.048 31.700 -0.391 0.000 0.799 175 G N 2.163 110.826 108.800 -0.228 0.000 2.205 175 G HA2 -0.240 3.723 3.960 0.005 0.000 0.261 175 G HA3 -0.240 3.723 3.960 0.005 0.000 0.261 175 G C 0.210 175.024 174.900 -0.143 0.000 0.980 175 G CA 0.022 45.020 45.100 -0.170 0.000 0.632 175 G HN 0.633 nan 8.290 nan 0.000 0.533 176 D N 1.265 121.573 120.400 -0.154 0.000 2.348 176 D HA 0.391 5.035 4.640 0.005 0.000 0.253 176 D C -0.131 176.105 176.300 -0.106 0.000 1.161 176 D CA -1.500 52.430 54.000 -0.117 0.000 0.876 176 D CB 1.441 42.171 40.800 -0.117 0.000 1.160 176 D HN 0.204 nan 8.370 nan 0.000 0.459 177 P HA 0.010 nan 4.420 nan 0.000 0.236 177 P C 0.105 177.357 177.300 -0.080 0.000 1.177 177 P CA 0.080 63.133 63.100 -0.077 0.000 0.773 177 P CB 0.460 32.124 31.700 -0.060 0.000 0.878 178 R N 1.821 122.275 120.500 -0.076 0.000 2.570 178 R HA 0.030 4.373 4.340 0.005 0.000 0.277 178 R C 0.224 176.464 176.300 -0.101 0.000 1.039 178 R CA 0.216 56.270 56.100 -0.077 0.000 1.065 178 R CB -0.368 29.897 30.300 -0.058 0.000 0.964 178 R HN 0.130 nan 8.270 nan 0.000 0.428 179 D N 0.415 120.734 120.400 -0.136 0.000 2.723 179 D HA -0.153 4.491 4.640 0.005 0.000 0.236 179 D C -0.236 175.952 176.300 -0.187 0.000 1.138 179 D CA 1.685 55.578 54.000 -0.179 0.000 0.676 179 D CB -1.072 39.661 40.800 -0.112 0.000 1.069 179 D HN 0.740 nan 8.370 nan 0.000 0.430 180 T N -3.791 110.648 114.554 -0.192 0.000 2.930 180 T HA 0.752 5.105 4.350 0.005 0.000 0.290 180 T C 0.014 174.654 174.700 -0.100 0.000 1.052 180 T CA -0.446 61.585 62.100 -0.114 0.000 1.017 180 T CB 3.578 72.408 68.868 -0.063 0.000 1.137 180 T HN 0.048 nan 8.240 nan 0.000 0.511 181 T N -0.040 114.552 114.554 0.064 0.000 2.671 181 T HA 0.718 5.072 4.350 0.005 0.000 0.300 181 T C -0.937 173.932 174.700 0.281 0.000 1.238 181 T CA -0.198 62.001 62.100 0.164 0.000 1.020 181 T CB 1.349 70.362 68.868 0.242 0.000 1.503 181 T HN 1.229 nan 8.240 nan 0.000 0.497 182 T N 0.120 114.825 114.554 0.251 0.000 2.945 182 T HA 0.586 4.940 4.350 0.005 0.000 0.286 182 T C -2.155 172.647 174.700 0.169 0.000 1.025 182 T CA -1.758 60.504 62.100 0.269 0.000 1.039 182 T CB 1.347 70.316 68.868 0.168 0.000 1.068 182 T HN 0.262 nan 8.240 nan 0.000 0.497 183 P HA -0.057 nan 4.420 nan 0.000 0.215 183 P C 1.661 178.899 177.300 -0.102 0.000 1.153 183 P CA 0.335 63.321 63.100 -0.189 0.000 0.853 183 P CB -0.002 31.587 31.700 -0.185 0.000 0.788 184 L N -0.287 120.927 121.223 -0.016 0.000 2.027 184 L HA -0.069 4.274 4.340 0.005 0.000 0.206 184 L C 2.236 179.104 176.870 -0.004 0.000 1.074 184 L CA 2.050 56.883 54.840 -0.013 0.000 0.745 184 L CB -1.601 40.463 42.059 0.009 0.000 0.898 184 L HN -0.124 nan 8.230 nan 0.000 0.433 185 A N -0.899 121.939 122.820 0.030 0.000 1.908 185 A HA -0.271 4.052 4.320 0.005 0.000 0.218 185 A C 2.321 179.929 177.584 0.041 0.000 1.181 185 A CA 2.302 54.366 52.037 0.046 0.000 0.627 185 A CB -0.695 18.359 19.000 0.090 0.000 0.818 185 A HN 0.527 nan 8.150 nan 0.000 0.445 186 M N -0.101 119.525 119.600 0.044 0.000 2.175 186 M HA 0.076 4.559 4.480 0.005 0.000 0.264 186 M C 2.128 178.413 176.300 -0.026 0.000 1.063 186 M CA 1.415 56.739 55.300 0.040 0.000 1.119 186 M CB -0.600 32.029 32.600 0.050 0.000 1.377 186 M HN 0.382 nan 8.290 nan 0.000 0.415 187 A N -0.525 122.253 122.820 -0.069 0.000 1.902 187 A HA -0.223 4.100 4.320 0.005 0.000 0.217 187 A C 2.053 179.601 177.584 -0.059 0.000 1.181 187 A CA 1.848 53.838 52.037 -0.078 0.000 0.623 187 A CB -0.760 18.186 19.000 -0.091 0.000 0.818 187 A HN 0.661 nan 8.150 nan 0.000 0.443 188 Q N -0.942 118.832 119.800 -0.044 0.000 2.050 188 Q HA -0.134 4.209 4.340 0.005 0.000 0.202 188 Q C 2.191 178.165 176.000 -0.043 0.000 0.980 188 Q CA 2.038 57.816 55.803 -0.042 0.000 0.840 188 Q CB -0.424 28.296 28.738 -0.031 0.000 0.898 188 Q HN 0.659 nan 8.270 nan 0.000 0.424 189 T N 1.279 115.812 114.554 -0.034 0.000 2.821 189 T HA -0.106 4.247 4.350 0.005 0.000 0.267 189 T C 1.725 176.407 174.700 -0.030 0.000 1.046 189 T CA 0.755 62.828 62.100 -0.045 0.000 1.139 189 T CB -0.198 68.638 68.868 -0.053 0.000 0.871 189 T HN 0.097 nan 8.240 nan 0.000 0.454 190 L N 1.579 122.791 121.223 -0.019 0.000 2.046 190 L HA 0.002 4.345 4.340 0.005 0.000 0.208 190 L C 2.352 179.203 176.870 -0.033 0.000 1.077 190 L CA 1.774 56.608 54.840 -0.010 0.000 0.747 190 L CB -0.521 41.530 42.059 -0.014 0.000 0.896 190 L HN -0.020 nan 8.230 nan 0.000 0.432 191 K N -0.117 120.248 120.400 -0.058 0.000 2.032 191 K HA -0.254 4.069 4.320 0.005 0.000 0.209 191 K C 2.078 178.648 176.600 -0.049 0.000 1.048 191 K CA 1.782 58.024 56.287 -0.075 0.000 0.927 191 K CB -0.591 31.857 32.500 -0.086 0.000 0.712 191 K HN 0.402 nan 8.250 nan 0.000 0.441 192 N N 1.188 119.863 118.700 -0.042 0.000 2.061 192 N HA -0.155 4.588 4.740 0.005 0.000 0.193 192 N C 2.047 177.550 175.510 -0.011 0.000 1.030 192 N CA 1.433 54.462 53.050 -0.034 0.000 0.856 192 N CB -0.355 38.102 38.487 -0.050 0.000 1.023 192 N HN 0.204 nan 8.380 nan 0.000 0.424 193 L N -0.441 120.784 121.223 0.004 0.000 2.056 193 L HA -0.128 4.216 4.340 0.005 0.000 0.207 193 L C 2.265 179.165 176.870 0.051 0.000 1.078 193 L CA 1.754 56.620 54.840 0.044 0.000 0.749 193 L CB -0.619 41.482 42.059 0.070 0.000 0.901 193 L HN 0.415 nan 8.230 nan 0.000 0.433 194 T N -4.128 110.450 114.554 0.039 0.000 3.040 194 T HA 0.128 4.481 4.350 0.005 0.000 0.252 194 T C 1.460 176.200 174.700 0.067 0.000 1.064 194 T CA 0.222 62.363 62.100 0.068 0.000 1.110 194 T CB 0.156 69.064 68.868 0.068 0.000 0.921 194 T HN 0.198 nan 8.240 nan 0.000 0.480 195 L N -0.103 121.129 121.223 0.016 0.000 3.039 195 L HA 0.545 4.889 4.340 0.005 0.000 0.269 195 L C 1.372 178.240 176.870 -0.003 0.000 1.169 195 L CA -0.217 54.628 54.840 0.008 0.000 0.986 195 L CB 0.726 42.753 42.059 -0.054 0.000 1.377 195 L HN 0.442 nan 8.230 nan 0.000 0.575 196 G N -0.443 108.353 108.800 -0.006 0.000 3.252 196 G HA2 0.241 4.205 3.960 0.005 0.000 0.181 196 G HA3 0.241 4.205 3.960 0.005 0.000 0.181 196 G C 0.217 175.113 174.900 -0.005 0.000 1.187 196 G CA -0.301 44.791 45.100 -0.013 0.000 0.886 196 G HN -0.123 nan 8.290 nan 0.000 0.615 197 K N 0.012 120.404 120.400 -0.013 0.000 2.432 197 K HA 0.145 4.469 4.320 0.005 0.000 0.196 197 K C 2.366 178.964 176.600 -0.003 0.000 1.038 197 K CA 0.773 57.054 56.287 -0.010 0.000 0.986 197 K CB 0.152 32.640 32.500 -0.019 0.000 0.782 197 K HN 0.308 nan 8.250 nan 0.000 0.485 198 A N 1.218 124.038 122.820 0.001 0.000 1.897 198 A HA 0.012 4.335 4.320 0.005 0.000 0.215 198 A C 0.994 178.614 177.584 0.061 0.000 1.181 198 A CA 0.896 52.941 52.037 0.013 0.000 0.620 198 A CB -0.053 18.952 19.000 0.009 0.000 0.821 198 A HN 0.122 nan 8.150 nan 0.000 0.443 199 L N -1.317 119.941 121.223 0.059 0.000 2.333 199 L HA 0.648 4.992 4.340 0.005 0.000 0.269 199 L C 0.475 177.363 176.870 0.029 0.000 1.010 199 L CA -0.986 53.891 54.840 0.063 0.000 0.818 199 L CB 1.806 43.903 42.059 0.064 0.000 1.306 199 L HN 0.235 nan 8.230 nan 0.000 0.430 200 A N 1.032 123.864 122.820 0.020 0.000 2.429 200 A HA 0.126 4.450 4.320 0.005 0.000 0.242 200 A C 1.091 178.669 177.584 -0.010 0.000 1.088 200 A CA -0.162 51.877 52.037 0.002 0.000 0.784 200 A CB 0.236 19.235 19.000 -0.003 0.000 1.038 200 A HN 0.858 nan 8.150 nan 0.000 0.501 201 E N 0.678 120.868 120.200 -0.016 0.000 2.049 201 E HA -0.158 4.196 4.350 0.005 0.000 0.198 201 E C 2.057 178.632 176.600 -0.042 0.000 1.007 201 E CA 2.181 58.567 56.400 -0.023 0.000 0.809 201 E CB -0.871 28.815 29.700 -0.024 0.000 0.749 201 E HN 0.794 nan 8.360 nan 0.000 0.450 202 T N 1.677 116.201 114.554 -0.050 0.000 2.788 202 T HA -0.156 4.198 4.350 0.005 0.000 0.268 202 T C 1.933 176.572 174.700 -0.102 0.000 1.044 202 T CA 1.463 63.518 62.100 -0.075 0.000 1.139 202 T CB -0.119 68.707 68.868 -0.072 0.000 0.867 202 T HN 0.083 nan 8.240 nan 0.000 0.454 203 Q N 0.685 120.436 119.800 -0.081 0.000 2.046 203 Q HA 0.051 4.394 4.340 0.005 0.000 0.200 203 Q C 2.358 178.304 176.000 -0.089 0.000 0.975 203 Q CA 1.207 56.954 55.803 -0.093 0.000 0.836 203 Q CB -0.256 28.456 28.738 -0.043 0.000 0.896 203 Q HN 0.398 nan 8.270 nan 0.000 0.428 204 R N 0.097 120.571 120.500 -0.043 0.000 2.083 204 R HA -0.170 4.173 4.340 0.005 0.000 0.237 204 R C 2.049 178.322 176.300 -0.045 0.000 1.137 204 R CA 1.512 57.602 56.100 -0.017 0.000 0.951 204 R CB -0.388 29.916 30.300 0.006 0.000 0.851 204 R HN 0.299 nan 8.270 nan 0.000 0.434 205 A N 0.397 123.172 122.820 -0.074 0.000 1.933 205 A HA -0.247 4.076 4.320 0.005 0.000 0.218 205 A C 2.068 179.543 177.584 -0.183 0.000 1.175 205 A CA 1.670 53.647 52.037 -0.100 0.000 0.628 205 A CB -0.596 18.344 19.000 -0.100 0.000 0.814 205 A HN 0.481 nan 8.150 nan 0.000 0.444 206 Q N -0.565 119.068 119.800 -0.279 0.000 2.084 206 Q HA -0.133 4.210 4.340 0.005 0.000 0.202 206 Q C 1.854 177.486 176.000 -0.613 0.000 0.978 206 Q CA 1.787 57.258 55.803 -0.554 0.000 0.844 206 Q CB -0.538 27.791 28.738 -0.682 0.000 0.898 206 Q HN 0.508 nan 8.270 nan 0.000 0.426 207 L N -0.575 120.473 121.223 -0.291 0.000 2.017 207 L HA -0.118 4.226 4.340 0.005 0.000 0.208 207 L C 2.119 179.038 176.870 0.082 0.000 1.073 207 L CA 1.592 56.432 54.840 -0.000 0.000 0.745 207 L CB -0.778 41.335 42.059 0.090 0.000 0.894 207 L HN 0.169 nan 8.230 nan 0.000 0.432 208 V N -0.682 119.256 119.914 0.039 0.000 2.295 208 V HA -0.317 3.806 4.120 0.005 0.000 0.246 208 V C 2.489 178.611 176.094 0.048 0.000 1.049 208 V CA 2.238 64.600 62.300 0.103 0.000 1.024 208 V CB -1.052 30.835 31.823 0.107 0.000 0.648 208 V HN 0.559 nan 8.190 nan 0.000 0.447 209 T N -1.199 113.319 114.554 -0.059 0.000 2.684 209 T HA -0.234 4.120 4.350 0.005 0.000 0.267 209 T C 1.569 176.328 174.700 0.099 0.000 1.036 209 T CA 1.820 63.886 62.100 -0.056 0.000 1.148 209 T CB -0.341 68.429 68.868 -0.163 0.000 0.863 209 T HN 0.504 nan 8.240 nan 0.000 0.436 210 W N 1.349 122.663 121.300 0.024 0.000 2.333 210 W HA 0.050 4.713 4.660 0.005 0.000 0.316 210 W C 2.180 178.720 176.519 0.034 0.000 1.215 210 W CA 0.308 57.670 57.345 0.029 0.000 1.278 210 W CB -1.435 28.046 29.460 0.036 0.000 1.154 210 W HN 0.283 nan 8.180 nan 0.000 0.486 211 L N 0.147 121.548 121.223 0.296 0.000 2.046 211 L HA -0.220 4.123 4.340 0.005 0.000 0.208 211 L C 2.401 179.371 176.870 0.166 0.000 1.077 211 L CA 1.448 56.414 54.840 0.209 0.000 0.747 211 L CB -0.865 41.324 42.059 0.217 0.000 0.896 211 L HN -0.077 nan 8.230 nan 0.000 0.432 212 K N -0.106 120.383 120.400 0.148 0.000 2.147 212 K HA -0.092 4.231 4.320 0.005 0.000 0.205 212 K C 1.775 178.418 176.600 0.072 0.000 1.049 212 K CA 1.167 57.511 56.287 0.096 0.000 0.936 212 K CB -0.297 32.205 32.500 0.003 0.000 0.722 212 K HN 0.385 nan 8.250 nan 0.000 0.446 213 G N 1.042 109.893 108.800 0.084 0.000 3.233 213 G HA2 -0.099 3.864 3.960 0.005 0.000 0.227 213 G HA3 -0.099 3.864 3.960 0.005 0.000 0.227 213 G C 0.090 174.991 174.900 0.002 0.000 1.175 213 G CA -0.420 44.713 45.100 0.055 0.000 0.781 213 G HN 0.159 nan 8.290 nan 0.000 0.542 214 N N 0.982 119.689 118.700 0.012 0.000 2.412 214 N HA 0.025 4.769 4.740 0.005 0.000 0.254 214 N C 1.686 177.140 175.510 -0.094 0.000 1.232 214 N CA 1.000 54.020 53.050 -0.049 0.000 0.880 214 N CB 1.084 39.575 38.487 0.008 0.000 1.076 214 N HN 0.060 nan 8.380 nan 0.000 0.458 215 T N -1.837 112.594 114.554 -0.206 0.000 3.022 215 T HA -0.005 4.348 4.350 0.005 0.000 0.250 215 T C 1.293 175.950 174.700 -0.072 0.000 1.060 215 T CA 0.777 62.773 62.100 -0.173 0.000 1.013 215 T CB -0.445 68.222 68.868 -0.335 0.000 0.982 215 T HN 0.554 nan 8.240 nan 0.000 0.508 216 T N -2.056 112.470 114.554 -0.047 0.000 3.086 216 T HA 0.376 4.729 4.350 0.005 0.000 0.250 216 T C 1.682 176.394 174.700 0.020 0.000 1.074 216 T CA 0.319 62.425 62.100 0.010 0.000 0.988 216 T CB 0.005 68.889 68.868 0.027 0.000 0.988 216 T HN 0.374 nan 8.240 nan 0.000 0.530 217 G N 0.366 109.177 108.800 0.018 0.000 3.453 217 G HA2 0.274 4.237 3.960 0.005 0.000 0.263 217 G HA3 0.274 4.237 3.960 0.005 0.000 0.263 217 G C 1.206 176.124 174.900 0.031 0.000 1.060 217 G CA 0.018 45.136 45.100 0.030 0.000 0.793 217 G HN 0.434 nan 8.290 nan 0.000 0.532 218 S N 1.049 116.765 115.700 0.026 0.000 2.383 218 S HA -0.102 4.371 4.470 0.005 0.000 0.229 218 S C 2.455 177.067 174.600 0.020 0.000 1.030 218 S CA 1.298 59.513 58.200 0.025 0.000 1.002 218 S CB -0.021 63.193 63.200 0.023 0.000 0.829 218 S HN 0.535 nan 8.310 nan 0.000 0.467 219 A N 0.404 123.235 122.820 0.018 0.000 2.275 219 A HA 0.408 4.732 4.320 0.005 0.000 0.212 219 A C 1.515 179.103 177.584 0.007 0.000 1.201 219 A CA 0.001 52.044 52.037 0.010 0.000 0.843 219 A CB 0.028 19.034 19.000 0.010 0.000 0.873 219 A HN 0.349 nan 8.150 nan 0.000 0.492 220 S N -0.694 115.015 115.700 0.015 0.000 3.997 220 S HA 0.331 4.804 4.470 0.005 0.000 0.204 220 S C 1.490 176.100 174.600 0.017 0.000 1.001 220 S CA -0.083 58.127 58.200 0.016 0.000 1.662 220 S CB -0.408 62.809 63.200 0.029 0.000 0.765 220 S HN 0.302 nan 8.310 nan 0.000 0.681 221 I N 1.743 122.330 120.570 0.029 0.000 2.194 221 I HA -0.269 3.904 4.170 0.005 0.000 0.246 221 I C 2.659 178.802 176.117 0.044 0.000 1.093 221 I CA 1.462 62.784 61.300 0.036 0.000 1.355 221 I CB -0.373 37.656 38.000 0.049 0.000 1.046 221 I HN 0.360 nan 8.210 nan 0.000 0.413 222 R N 0.531 121.063 120.500 0.053 0.000 2.117 222 R HA -0.190 4.153 4.340 0.005 0.000 0.243 222 R C 2.316 178.630 176.300 0.024 0.000 1.143 222 R CA 1.553 57.688 56.100 0.059 0.000 0.968 222 R CB -0.499 29.837 30.300 0.061 0.000 0.863 222 R HN 0.415 nan 8.270 nan 0.000 0.444 223 A N 0.228 123.053 122.820 0.009 0.000 2.121 223 A HA -0.010 4.313 4.320 0.005 0.000 0.218 223 A C 2.006 179.572 177.584 -0.030 0.000 1.154 223 A CA 1.382 53.412 52.037 -0.011 0.000 0.679 223 A CB -0.333 18.660 19.000 -0.011 0.000 0.795 223 A HN 0.451 nan 8.150 nan 0.000 0.458 224 G N -1.045 107.740 108.800 -0.026 0.000 3.042 224 G HA2 0.430 4.393 3.960 0.005 0.000 0.212 224 G HA3 0.430 4.393 3.960 0.005 0.000 0.212 224 G C 0.295 175.150 174.900 -0.075 0.000 1.166 224 G CA -0.145 44.930 45.100 -0.042 0.000 0.767 224 G HN 0.352 nan 8.290 nan 0.000 0.546 225 L N -0.016 121.150 121.223 -0.095 0.000 2.319 225 L HA 0.433 4.776 4.340 0.005 0.000 0.267 225 L C -2.288 174.382 176.870 -0.334 0.000 1.011 225 L CA -2.389 52.318 54.840 -0.222 0.000 0.818 225 L CB 1.931 43.971 42.059 -0.032 0.000 1.316 225 L HN -0.210 nan 8.230 nan 0.000 0.432 226 P HA 0.010 nan 4.420 nan 0.000 0.263 226 P C -0.119 177.011 177.300 -0.284 0.000 1.175 226 P CA 0.169 62.925 63.100 -0.573 0.000 0.761 226 P CB 0.490 31.562 31.700 -1.047 0.000 0.794 227 K N 1.083 121.399 120.400 -0.140 0.000 2.209 227 K HA -0.089 4.235 4.320 0.005 0.000 0.204 227 K C 1.552 178.170 176.600 0.031 0.000 1.048 227 K CA 1.676 57.941 56.287 -0.036 0.000 0.940 227 K CB -0.136 32.348 32.500 -0.026 0.000 0.729 227 K HN 0.521 nan 8.250 nan 0.000 0.451 228 S N -0.708 115.021 115.700 0.048 0.000 2.556 228 S HA 0.043 4.516 4.470 0.005 0.000 0.216 228 S C -0.012 174.756 174.600 0.281 0.000 0.970 228 S CA -0.693 57.585 58.200 0.130 0.000 0.912 228 S CB -0.088 63.179 63.200 0.112 0.000 0.790 228 S HN 0.149 nan 8.310 nan 0.000 0.504 229 W N 2.451 123.788 121.300 0.062 0.000 2.210 229 W HA 0.417 5.079 4.660 0.003 0.000 0.330 229 W C 0.055 176.639 176.519 0.108 0.000 1.334 229 W CA -1.737 55.663 57.345 0.093 0.000 1.227 229 W CB 0.219 29.736 29.460 0.096 0.000 1.178 229 W HN -0.122 nan 8.180 nan 0.000 0.560 230 V N 5.052 125.152 119.914 0.311 0.000 2.530 230 V HA 0.326 4.449 4.120 0.005 0.000 0.282 230 V C 0.108 176.440 176.094 0.397 0.000 1.048 230 V CA -0.562 61.880 62.300 0.236 0.000 0.997 230 V CB 0.794 32.653 31.823 0.059 0.000 0.987 230 V HN 0.238 nan 8.190 nan 0.000 0.477 231 V N 3.344 123.458 119.914 0.334 0.000 2.760 231 V HA 0.792 4.915 4.120 0.005 0.000 0.309 231 V C 0.320 176.616 176.094 0.336 0.000 1.077 231 V CA -0.430 62.089 62.300 0.363 0.000 0.910 231 V CB 2.173 34.143 31.823 0.244 0.000 1.008 231 V HN 0.961 nan 8.190 nan 0.000 0.424 232 G N 2.583 111.631 108.800 0.413 0.000 2.470 232 G HA2 0.763 4.726 3.960 0.005 0.000 0.320 232 G HA3 0.763 4.726 3.960 0.005 0.000 0.320 232 G C -1.429 173.582 174.900 0.185 0.000 1.245 232 G CA -0.271 45.006 45.100 0.296 0.000 0.935 232 G HN 0.783 nan 8.290 nan 0.000 0.476 233 D N 0.247 120.731 120.400 0.139 0.000 2.599 233 D HA 0.542 5.186 4.640 0.005 0.000 0.252 233 D C -1.380 174.976 176.300 0.094 0.000 1.232 233 D CA -0.881 53.181 54.000 0.104 0.000 0.819 233 D CB 2.623 43.475 40.800 0.088 0.000 1.401 233 D HN 0.293 nan 8.370 nan 0.000 0.429 234 K N 0.630 121.083 120.400 0.089 0.000 2.541 234 K HA 0.398 4.721 4.320 0.005 0.000 0.250 234 K C -0.689 175.961 176.600 0.085 0.000 0.950 234 K CA -0.342 55.995 56.287 0.084 0.000 0.805 234 K CB 1.485 34.044 32.500 0.098 0.000 1.166 234 K HN 0.584 nan 8.250 nan 0.000 0.430 235 T N -0.026 114.565 114.554 0.063 0.000 2.816 235 T HA 0.820 5.173 4.350 0.005 0.000 0.282 235 T C 0.377 175.104 174.700 0.046 0.000 0.993 235 T CA -0.511 61.623 62.100 0.057 0.000 0.994 235 T CB 1.469 70.356 68.868 0.032 0.000 1.025 235 T HN 0.608 nan 8.240 nan 0.000 0.529 236 G N -0.225 108.597 108.800 0.035 0.000 2.742 236 G HA2 0.578 4.542 3.960 0.005 0.000 0.296 236 G HA3 0.578 4.542 3.960 0.005 0.000 0.296 236 G C -1.025 173.867 174.900 -0.014 0.000 1.436 236 G CA -0.507 44.592 45.100 -0.002 0.000 0.928 236 G HN 1.261 nan 8.290 nan 0.000 0.520 237 S N -0.518 115.158 115.700 -0.040 0.000 2.607 237 S HA 0.970 5.443 4.470 0.005 0.000 0.273 237 S C -0.129 174.451 174.600 -0.034 0.000 1.148 237 S CA -0.085 58.099 58.200 -0.026 0.000 0.833 237 S CB 2.063 65.250 63.200 -0.022 0.000 1.130 237 S HN 2.213 nan 8.310 nan 0.000 0.470 241 Y N 0.619 120.901 120.300 -0.030 0.000 4.079 241 Y HA -0.105 4.448 4.550 0.005 0.000 0.223 241 Y C 1.291 177.165 175.900 -0.044 0.000 1.155 241 Y CA 1.400 59.475 58.100 -0.043 0.000 1.805 241 Y CB -1.776 36.648 38.460 -0.061 0.000 1.571 241 Y HN 0.834 nan 8.280 nan 0.000 0.654 242 G N -0.059 108.760 108.800 0.031 0.000 2.283 242 G HA2 -0.325 3.639 3.960 0.005 0.000 0.280 242 G HA3 -0.325 3.639 3.960 0.005 0.000 0.280 242 G C 0.195 175.147 174.900 0.088 0.000 1.029 242 G CA 0.544 45.679 45.100 0.059 0.000 0.840 242 G HN 0.559 nan 8.290 nan 0.000 0.505 243 T N 1.321 115.919 114.554 0.073 0.000 2.799 243 T HA 0.498 4.852 4.350 0.005 0.000 0.296 243 T C 0.397 175.148 174.700 0.085 0.000 0.947 243 T CA 0.893 63.032 62.100 0.065 0.000 1.141 243 T CB 1.007 69.898 68.868 0.037 0.000 0.891 243 T HN 0.322 nan 8.240 nan 0.000 0.533 244 T N 5.318 119.962 114.554 0.151 0.000 2.965 244 T HA 0.460 4.814 4.350 0.005 0.000 0.306 244 T C -0.527 174.269 174.700 0.159 0.000 0.991 244 T CA -0.964 61.230 62.100 0.157 0.000 1.001 244 T CB 0.806 69.809 68.868 0.225 0.000 0.984 244 T HN 0.406 nan 8.240 nan 0.000 0.446 245 N N 1.936 120.700 118.700 0.105 0.000 2.321 245 N HA 0.751 5.495 4.740 0.005 0.000 0.290 245 N C -1.561 174.049 175.510 0.166 0.000 1.212 245 N CA -0.666 52.488 53.050 0.173 0.000 0.767 245 N CB 2.377 40.897 38.487 0.056 0.000 1.494 245 N HN 0.606 nan 8.380 nan 0.000 0.479 246 D N 0.240 120.765 120.400 0.208 0.000 2.803 246 D HA 0.446 5.089 4.640 0.005 0.000 0.218 246 D C -1.265 175.096 176.300 0.101 0.000 1.245 246 D CA -0.484 53.594 54.000 0.130 0.000 0.821 246 D CB 1.438 42.285 40.800 0.080 0.000 1.626 246 D HN 0.486 nan 8.370 nan 0.000 0.487 247 I N -0.162 120.460 120.570 0.086 0.000 2.498 247 I HA 0.981 5.154 4.170 0.005 0.000 0.290 247 I C -1.225 174.912 176.117 0.034 0.000 1.032 247 I CA -0.783 60.536 61.300 0.031 0.000 1.073 247 I CB 1.953 39.982 38.000 0.047 0.000 1.251 247 I HN 0.418 nan 8.210 nan 0.000 0.426 248 A N 5.028 127.847 122.820 -0.001 0.000 2.549 248 A HA 0.750 5.073 4.320 0.005 0.000 0.297 248 A C -1.575 175.969 177.584 -0.067 0.000 1.061 248 A CA -0.701 51.340 52.037 0.006 0.000 0.690 248 A CB 2.108 21.126 19.000 0.030 0.000 1.287 248 A HN 0.876 nan 8.150 nan 0.000 0.402 249 V N 2.874 122.729 119.914 -0.098 0.000 2.459 249 V HA 0.761 4.884 4.120 0.005 0.000 0.295 249 V C -1.031 174.836 176.094 -0.378 0.000 1.029 249 V CA -0.579 61.508 62.300 -0.355 0.000 0.874 249 V CB 0.965 32.488 31.823 -0.500 0.000 0.985 249 V HN 0.665 nan 8.190 nan 0.000 0.438 250 I N 6.794 127.080 120.570 -0.472 0.000 2.466 250 I HA 0.439 4.612 4.170 0.005 0.000 0.289 250 I C -0.864 175.015 176.117 -0.397 0.000 1.026 250 I CA -0.372 60.802 61.300 -0.210 0.000 1.078 250 I CB 1.988 39.942 38.000 -0.077 0.000 1.249 250 I HN 0.550 nan 8.210 nan 0.000 0.429 251 W N 7.272 128.459 121.300 -0.188 0.000 2.347 251 W HA 0.345 5.009 4.660 0.007 0.000 0.321 251 W C -2.526 173.715 176.519 -0.464 0.000 0.971 251 W CA -1.570 55.622 57.345 -0.253 0.000 1.508 251 W CB 1.293 30.673 29.460 -0.134 0.000 1.299 251 W HN 0.174 nan 8.180 nan 0.000 0.399 255 N N -0.550 118.189 118.700 0.065 0.000 2.305 255 N HA 0.290 5.033 4.740 0.005 0.000 0.248 255 N C -1.026 174.322 175.510 -0.270 0.000 1.290 255 N CA -0.143 52.878 53.050 -0.048 0.000 0.873 255 N CB 0.889 39.357 38.487 -0.032 0.000 1.261 255 N HN 0.034 nan 8.380 nan 0.000 0.504 256 H N -0.374 118.648 119.070 -0.080 0.000 3.008 256 H HA 0.645 5.204 4.556 0.005 0.000 0.354 256 H C -0.644 174.595 175.328 -0.147 0.000 1.252 256 H CA -0.890 55.094 56.048 -0.105 0.000 1.117 256 H CB 1.260 30.950 29.762 -0.120 0.000 1.857 256 H HN 0.073 nan 8.280 nan 0.000 0.547 257 A N 1.923 124.729 122.820 -0.024 0.000 2.406 257 A HA 0.346 4.669 4.320 0.005 0.000 0.243 257 A C -2.249 175.209 177.584 -0.211 0.000 1.082 257 A CA -0.965 51.011 52.037 -0.101 0.000 0.786 257 A CB -0.470 18.468 19.000 -0.103 0.000 1.029 257 A HN 0.465 nan 8.150 nan 0.000 0.495 258 P HA 0.310 nan 4.420 nan 0.000 0.269 258 P C -0.937 176.111 177.300 -0.420 0.000 1.215 258 P CA 0.198 63.021 63.100 -0.461 0.000 0.780 258 P CB 0.361 31.674 31.700 -0.644 0.000 0.898 259 L N 1.199 122.154 121.223 -0.447 0.000 2.334 259 L HA 0.565 4.908 4.340 0.005 0.000 0.276 259 L C -0.474 176.206 176.870 -0.317 0.000 1.014 259 L CA -1.114 53.512 54.840 -0.357 0.000 0.815 259 L CB 1.888 43.763 42.059 -0.307 0.000 1.268 259 L HN 0.023 nan 8.230 nan 0.000 0.428 260 V N 3.660 123.431 119.914 -0.239 0.000 2.448 260 V HA 0.495 4.619 4.120 0.005 0.000 0.295 260 V C -0.625 175.391 176.094 -0.130 0.000 1.025 260 V CA -0.513 61.672 62.300 -0.192 0.000 0.859 260 V CB 2.038 33.757 31.823 -0.173 0.000 0.988 260 V HN 0.447 nan 8.190 nan 0.000 0.431 261 L N 6.375 127.536 121.223 -0.103 0.000 2.409 261 L HA 0.755 5.099 4.340 0.005 0.000 0.272 261 L C -0.858 175.955 176.870 -0.094 0.000 0.980 261 L CA -0.158 54.637 54.840 -0.075 0.000 0.826 261 L CB 2.098 44.139 42.059 -0.030 0.000 1.268 261 L HN 0.417 nan 8.230 nan 0.000 0.407 262 V N 3.320 123.148 119.914 -0.144 0.000 2.417 262 V HA 0.679 4.802 4.120 0.005 0.000 0.291 262 V C -0.181 175.766 176.094 -0.245 0.000 1.024 262 V CA -0.255 61.891 62.300 -0.257 0.000 0.861 262 V CB 1.938 33.504 31.823 -0.428 0.000 0.985 262 V HN 0.862 nan 8.190 nan 0.000 0.436 263 T N 2.066 116.513 114.554 -0.178 0.000 2.864 263 T HA 0.642 4.995 4.350 0.005 0.000 0.299 263 T C -0.997 173.738 174.700 0.059 0.000 1.011 263 T CA -0.509 61.544 62.100 -0.078 0.000 0.975 263 T CB 0.494 69.356 68.868 -0.010 0.000 0.962 263 T HN 0.437 nan 8.240 nan 0.000 0.448 264 Y N 2.340 122.501 120.300 -0.231 0.000 2.468 264 Y HA 0.720 5.274 4.550 0.006 0.000 0.342 264 Y C -0.792 175.008 175.900 -0.167 0.000 1.021 264 Y CA -1.691 56.201 58.100 -0.347 0.000 1.079 264 Y CB 2.221 40.146 38.460 -0.892 0.000 1.226 264 Y HN 0.727 nan 8.280 nan 0.000 0.460 265 F N 1.622 121.589 119.950 0.029 0.000 2.596 265 F HA 0.538 5.068 4.527 0.005 0.000 0.311 265 F C -0.935 174.994 175.800 0.214 0.000 1.116 265 F CA -0.346 57.748 58.000 0.155 0.000 0.957 265 F CB 2.191 41.249 39.000 0.098 0.000 1.250 265 F HN 0.372 nan 8.300 nan 0.000 0.444 266 T N 4.142 118.399 114.554 -0.496 0.000 2.821 266 T HA 0.569 4.922 4.350 0.005 0.000 0.306 266 T C -1.678 172.705 174.700 -0.527 0.000 1.313 266 T CA -0.357 61.534 62.100 -0.349 0.000 1.012 266 T CB 1.871 70.715 68.868 -0.040 0.000 1.298 266 T HN 0.759 nan 8.240 nan 0.000 0.502 267 Q N 1.427 121.084 119.800 -0.238 0.000 2.484 267 Q HA 0.433 4.776 4.340 0.005 0.000 0.285 267 Q C -1.829 174.191 176.000 0.033 0.000 1.097 267 Q CA -2.158 53.560 55.803 -0.141 0.000 0.802 267 Q CB 2.445 31.141 28.738 -0.071 0.000 1.444 267 Q HN 0.361 nan 8.270 nan 0.000 0.429 268 P HA -0.110 nan 4.420 nan 0.000 0.227 268 P C -0.345 177.090 177.300 0.225 0.000 1.161 268 P CA 1.078 64.238 63.100 0.101 0.000 0.788 268 P CB 0.385 32.111 31.700 0.043 0.000 0.822 269 E N 0.579 120.858 120.200 0.131 0.000 2.179 269 E HA 0.104 4.457 4.350 0.005 0.000 0.275 269 E C 0.635 177.066 176.600 -0.281 0.000 0.945 269 E CA -0.698 55.708 56.400 0.010 0.000 0.792 269 E CB 1.808 31.501 29.700 -0.011 0.000 1.125 269 E HN -0.007 nan 8.360 nan 0.000 0.397 270 Q N 2.621 122.039 119.800 -0.637 0.000 2.112 270 Q HA -0.171 4.172 4.340 0.005 0.000 0.206 270 Q C 0.651 176.298 176.000 -0.589 0.000 0.987 270 Q CA 1.709 56.769 55.803 -1.238 0.000 0.858 270 Q CB 0.153 28.413 28.738 -0.797 0.000 0.905 270 Q HN 0.468 nan 8.270 nan 0.000 0.420 271 K N -0.046 120.171 120.400 -0.306 0.000 2.493 271 K HA 0.302 4.626 4.320 0.005 0.000 0.207 271 K C -0.404 176.134 176.600 -0.102 0.000 1.033 271 K CA -0.169 56.017 56.287 -0.169 0.000 1.161 271 K CB 0.810 33.241 32.500 -0.115 0.000 0.873 271 K HN 0.158 nan 8.250 nan 0.000 0.491 272 A N 2.590 125.349 122.820 -0.101 0.000 2.531 272 A HA -0.039 4.284 4.320 0.005 0.000 0.236 272 A C 0.343 177.927 177.584 0.001 0.000 1.062 272 A CA -0.159 51.863 52.037 -0.026 0.000 0.760 272 A CB -0.021 18.982 19.000 0.004 0.000 0.995 272 A HN 0.508 nan 8.150 nan 0.000 0.501 273 E N 2.354 122.571 120.200 0.028 0.000 2.404 273 E HA 0.152 4.506 4.350 0.005 0.000 0.261 273 E C -0.406 176.239 176.600 0.075 0.000 1.074 273 E CA -0.368 56.055 56.400 0.039 0.000 0.917 273 E CB 0.241 29.964 29.700 0.038 0.000 0.965 273 E HN 0.667 nan 8.360 nan 0.000 0.433 274 N N 1.192 119.932 118.700 0.066 0.000 2.444 274 N HA 0.160 4.903 4.740 0.005 0.000 0.255 274 N C -0.492 175.077 175.510 0.098 0.000 1.255 274 N CA -0.384 52.724 53.050 0.097 0.000 0.933 274 N CB 0.639 39.164 38.487 0.064 0.000 1.143 274 N HN 0.337 nan 8.380 nan 0.000 0.453 275 R N 1.679 122.253 120.500 0.123 0.000 2.653 275 R HA 0.222 4.566 4.340 0.005 0.000 0.269 275 R C -0.205 176.076 176.300 -0.031 0.000 1.603 275 R CA -0.423 55.698 56.100 0.035 0.000 1.671 275 R CB -0.106 30.198 30.300 0.007 0.000 1.300 275 R HN 0.573 nan 8.270 nan 0.000 0.668 276 N N 1.552 120.249 118.700 -0.005 0.000 2.205 276 N HA -0.192 4.551 4.740 0.005 0.000 0.186 276 N C 1.192 176.672 175.510 -0.051 0.000 1.015 276 N CA 1.749 54.791 53.050 -0.013 0.000 0.862 276 N CB 0.172 38.661 38.487 0.004 0.000 0.986 276 N HN 0.513 nan 8.380 nan 0.000 0.429 277 D N 0.870 121.232 120.400 -0.064 0.000 2.182 277 D HA -0.161 4.483 4.640 0.005 0.000 0.201 277 D C 1.896 178.120 176.300 -0.126 0.000 0.986 277 D CA 0.724 54.677 54.000 -0.078 0.000 0.847 277 D CB -0.608 40.152 40.800 -0.067 0.000 0.942 277 D HN 0.331 nan 8.370 nan 0.000 0.467 278 I N 0.355 120.798 120.570 -0.211 0.000 2.439 278 I HA -0.184 3.990 4.170 0.005 0.000 0.251 278 I C 2.587 178.576 176.117 -0.214 0.000 1.139 278 I CA 0.472 61.589 61.300 -0.305 0.000 1.438 278 I CB -0.117 37.489 38.000 -0.657 0.000 1.085 278 I HN -0.036 nan 8.210 nan 0.000 0.427 279 L N 0.546 121.680 121.223 -0.149 0.000 2.056 279 L HA -0.164 4.179 4.340 0.005 0.000 0.207 279 L C 2.918 179.757 176.870 -0.051 0.000 1.078 279 L CA 1.309 56.108 54.840 -0.069 0.000 0.749 279 L CB -0.916 41.134 42.059 -0.015 0.000 0.901 279 L HN 0.215 nan 8.230 nan 0.000 0.433 280 A N 0.413 123.202 122.820 -0.051 0.000 1.908 280 A HA -0.178 4.145 4.320 0.005 0.000 0.218 280 A C 2.566 180.119 177.584 -0.051 0.000 1.181 280 A CA 1.879 53.892 52.037 -0.039 0.000 0.627 280 A CB -0.695 18.282 19.000 -0.038 0.000 0.818 280 A HN 0.404 nan 8.150 nan 0.000 0.445 281 A N -0.243 122.532 122.820 -0.075 0.000 1.902 281 A HA 0.173 4.497 4.320 0.005 0.000 0.217 281 A C 2.505 180.042 177.584 -0.078 0.000 1.181 281 A CA 2.078 54.066 52.037 -0.081 0.000 0.623 281 A CB -0.995 17.944 19.000 -0.102 0.000 0.818 281 A HN 1.059 nan 8.150 nan 0.000 0.443 282 A N -0.094 122.674 122.820 -0.085 0.000 1.902 282 A HA 0.164 4.487 4.320 0.005 0.000 0.217 282 A C 2.512 180.076 177.584 -0.033 0.000 1.181 282 A CA 2.077 54.070 52.037 -0.074 0.000 0.623 282 A CB -1.038 17.917 19.000 -0.075 0.000 0.818 282 A HN 1.059 nan 8.150 nan 0.000 0.443 283 A N -0.214 122.596 122.820 -0.016 0.000 1.908 283 A HA -0.199 4.124 4.320 0.005 0.000 0.218 283 A C 2.145 179.746 177.584 0.029 0.000 1.181 283 A CA 2.084 54.134 52.037 0.022 0.000 0.627 283 A CB -0.478 18.538 19.000 0.028 0.000 0.818 283 A HN 0.561 nan 8.150 nan 0.000 0.445 284 K N -0.386 120.011 120.400 -0.006 0.000 2.057 284 K HA -0.095 4.228 4.320 0.005 0.000 0.207 284 K C 1.832 178.436 176.600 0.006 0.000 1.049 284 K CA 1.538 57.819 56.287 -0.010 0.000 0.931 284 K CB -0.319 32.160 32.500 -0.035 0.000 0.714 284 K HN 0.503 nan 8.250 nan 0.000 0.440 285 I N 0.960 121.517 120.570 -0.022 0.000 2.163 285 I HA -0.270 3.903 4.170 0.005 0.000 0.243 285 I C 2.164 178.282 176.117 0.002 0.000 1.085 285 I CA 1.415 62.691 61.300 -0.039 0.000 1.347 285 I CB -0.186 37.770 38.000 -0.074 0.000 1.044 285 I HN 0.134 nan 8.210 nan 0.000 0.408 286 V N -2.533 117.404 119.914 0.039 0.000 3.235 286 V HA -0.012 4.111 4.120 0.005 0.000 0.259 286 V C 1.922 178.130 176.094 0.191 0.000 1.133 286 V CA 1.414 63.770 62.300 0.094 0.000 1.128 286 V CB -0.989 30.895 31.823 0.101 0.000 0.757 286 V HN 0.553 nan 8.190 nan 0.000 0.469 287 T N -3.095 111.575 114.554 0.192 0.000 3.069 287 T HA 0.190 4.543 4.350 0.005 0.000 0.252 287 T C 0.684 175.446 174.700 0.103 0.000 1.053 287 T CA 0.073 62.380 62.100 0.346 0.000 0.964 287 T CB -0.883 68.235 68.868 0.417 0.000 1.005 287 T HN 0.654 nan 8.240 nan 0.000 0.532 288 H N 0.866 119.861 119.070 -0.126 0.000 3.034 288 H HA 0.402 4.961 4.556 0.004 0.000 0.324 288 H C 1.640 176.737 175.328 -0.385 0.000 1.015 288 H CA 1.835 57.766 56.048 -0.196 0.000 1.429 288 H CB -0.143 29.521 29.762 -0.163 0.000 1.429 288 H HN 0.372 nan 8.280 nan 0.000 0.585 289 G N 3.541 111.949 108.800 -0.653 0.000 2.336 289 G HA2 -0.303 3.660 3.960 0.005 0.000 0.233 289 G HA3 -0.303 3.660 3.960 0.005 0.000 0.233 289 G C 0.383 175.092 174.900 -0.319 0.000 1.053 289 G CA 0.210 45.018 45.100 -0.488 0.000 0.625 289 G HN 0.578 nan 8.290 nan 0.000 0.511 290 F N 0.000 119.891 119.950 -0.098 0.000 2.286 290 F HA 0.000 4.531 4.527 0.007 0.000 0.279 290 F CA 0.000 57.869 58.000 -0.219 0.000 1.383 290 F CB 0.000 38.940 39.000 -0.100 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574