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 2zqd_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 DETFRLDRTA 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 0.000 175.480 175.510 -0.049 0.000 1.280 27 N CA 0.000 53.025 53.050 -0.042 0.000 0.885 27 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 28 S N 0.138 115.820 115.700 -0.031 0.000 2.608 28 S HA 0.441 4.914 4.470 0.005 0.000 0.261 28 S C 1.531 176.108 174.600 -0.038 0.000 1.314 28 S CA 0.241 58.425 58.200 -0.027 0.000 0.992 28 S CB 0.853 64.051 63.200 -0.003 0.000 0.935 28 S HN 1.160 nan 8.310 nan 0.000 0.564 29 V N 1.425 121.320 119.914 -0.032 0.000 2.332 29 V HA -0.177 3.946 4.120 0.005 0.000 0.248 29 V C 2.923 179.004 176.094 -0.022 0.000 1.055 29 V CA 1.992 64.271 62.300 -0.035 0.000 1.038 29 V CB -1.012 30.804 31.823 -0.013 0.000 0.651 29 V HN 0.778 nan 8.190 nan 0.000 0.450 30 Q N -0.277 119.535 119.800 0.021 0.000 2.050 30 Q HA -0.249 4.094 4.340 0.005 0.000 0.202 30 Q C 2.294 178.321 176.000 0.045 0.000 0.980 30 Q CA 1.832 57.679 55.803 0.072 0.000 0.840 30 Q CB -0.438 28.364 28.738 0.107 0.000 0.898 30 Q HN 0.721 nan 8.270 nan 0.000 0.424 31 Q N 0.224 120.036 119.800 0.020 0.000 2.124 31 Q HA -0.174 4.168 4.340 0.005 0.000 0.202 31 Q C 2.142 178.123 176.000 -0.031 0.000 0.977 31 Q CA 1.168 56.976 55.803 0.009 0.000 0.850 31 Q CB -0.056 28.682 28.738 -0.001 0.000 0.901 31 Q HN 0.483 nan 8.270 nan 0.000 0.429 32 Q N 0.200 119.963 119.800 -0.062 0.000 2.119 32 Q HA -0.094 4.249 4.340 0.005 0.000 0.201 32 Q C 2.134 178.049 176.000 -0.142 0.000 0.972 32 Q CA 0.887 56.634 55.803 -0.093 0.000 0.847 32 Q CB 0.005 28.680 28.738 -0.104 0.000 0.903 32 Q HN 0.385 nan 8.270 nan 0.000 0.433 33 L N 0.453 121.552 121.223 -0.206 0.000 2.093 33 L HA -0.171 4.172 4.340 0.005 0.000 0.208 33 L C 2.451 179.038 176.870 -0.472 0.000 1.085 33 L CA 1.088 55.672 54.840 -0.426 0.000 0.755 33 L CB -0.346 41.316 42.059 -0.661 0.000 0.904 33 L HN 0.303 nan 8.230 nan 0.000 0.435 34 E N 0.390 120.453 120.200 -0.229 0.000 2.077 34 E HA -0.243 4.109 4.350 0.005 0.000 0.193 34 E C 2.220 178.820 176.600 0.001 0.000 0.989 34 E CA 1.219 57.629 56.400 0.017 0.000 0.800 34 E CB 0.035 29.826 29.700 0.151 0.000 0.746 34 E HN 0.458 nan 8.360 nan 0.000 0.452 35 A N 0.979 123.779 122.820 -0.033 0.000 1.902 35 A HA -0.164 4.159 4.320 0.005 0.000 0.217 35 A C 2.126 179.689 177.584 -0.035 0.000 1.181 35 A CA 1.245 53.269 52.037 -0.023 0.000 0.623 35 A CB -0.679 18.301 19.000 -0.033 0.000 0.818 35 A HN 0.373 nan 8.150 nan 0.000 0.443 36 L N 0.217 121.392 121.223 -0.081 0.000 2.012 36 L HA -0.194 4.149 4.340 0.005 0.000 0.210 36 L C 2.308 179.149 176.870 -0.048 0.000 1.073 36 L CA 2.806 57.592 54.840 -0.089 0.000 0.748 36 L CB -0.677 41.297 42.059 -0.141 0.000 0.891 36 L HN 0.619 nan 8.230 nan 0.000 0.431 37 E N -0.550 119.633 120.200 -0.027 0.000 2.077 37 E HA -0.310 4.043 4.350 0.005 0.000 0.193 37 E C 2.266 178.941 176.600 0.126 0.000 0.989 37 E CA 1.435 57.898 56.400 0.105 0.000 0.800 37 E CB -0.125 29.692 29.700 0.194 0.000 0.746 37 E HN 0.526 nan 8.360 nan 0.000 0.452 38 K N -0.026 120.426 120.400 0.086 0.000 2.000 38 K HA -0.141 4.181 4.320 0.005 0.000 0.218 38 K C 1.939 178.581 176.600 0.071 0.000 1.053 38 K CA 2.034 58.368 56.287 0.079 0.000 0.946 38 K CB -0.132 32.400 32.500 0.054 0.000 0.723 38 K HN -0.020 nan 8.250 nan 0.000 0.446 39 S N 0.013 115.740 115.700 0.046 0.000 2.593 39 S HA -0.023 4.450 4.470 0.005 0.000 0.217 39 S C 1.530 176.164 174.600 0.056 0.000 0.966 39 S CA 0.545 58.771 58.200 0.042 0.000 0.914 39 S CB 0.223 63.435 63.200 0.020 0.000 0.776 39 S HN 0.511 nan 8.310 nan 0.000 0.523 40 S N 1.445 117.193 115.700 0.080 0.000 2.423 40 S HA 0.082 4.554 4.470 0.005 0.000 0.231 40 S C 1.746 176.482 174.600 0.227 0.000 1.014 40 S CA 1.031 59.298 58.200 0.112 0.000 0.965 40 S CB -0.680 62.582 63.200 0.103 0.000 0.785 40 S HN 0.788 nan 8.310 nan 0.000 0.495 41 G N 0.006 108.930 108.800 0.207 0.000 2.143 41 G HA2 0.092 4.054 3.960 0.005 0.000 0.248 41 G HA3 0.092 4.054 3.960 0.005 0.000 0.248 41 G C 0.332 175.351 174.900 0.198 0.000 0.991 41 G CA 0.088 45.298 45.100 0.183 0.000 0.689 41 G HN 1.355 nan 8.290 nan 0.000 0.522 42 G N -1.427 107.545 108.800 0.287 0.000 2.749 42 G HA2 0.709 4.671 3.960 0.005 0.000 0.300 42 G HA3 0.709 4.671 3.960 0.005 0.000 0.300 42 G C -0.850 174.113 174.900 0.104 0.000 1.352 42 G CA -0.315 44.765 45.100 -0.033 0.000 0.789 42 G HN 0.610 nan 8.290 nan 0.000 0.509 43 R N -0.258 120.197 120.500 -0.074 0.000 2.255 43 R HA 0.606 4.949 4.340 0.005 0.000 0.326 43 R C -1.334 175.220 176.300 0.423 0.000 0.986 43 R CA -0.584 55.616 56.100 0.166 0.000 0.847 43 R CB 1.111 31.436 30.300 0.043 0.000 1.111 43 R HN 0.387 nan 8.270 nan 0.000 0.452 44 L N 3.582 125.155 121.223 0.583 0.000 2.317 44 L HA 0.695 5.037 4.340 0.005 0.000 0.281 44 L C -0.673 176.530 176.870 0.555 0.000 1.024 44 L CA -0.045 55.154 54.840 0.599 0.000 0.810 44 L CB 2.032 44.367 42.059 0.461 0.000 1.240 44 L HN 0.733 nan 8.230 nan 0.000 0.427 45 G N 4.389 113.299 108.800 0.184 0.000 2.609 45 G HA2 0.630 4.593 3.960 0.005 0.000 0.308 45 G HA3 0.630 4.593 3.960 0.005 0.000 0.308 45 G C -1.857 173.010 174.900 -0.055 0.000 1.369 45 G CA -0.407 44.700 45.100 0.011 0.000 0.958 45 G HN 0.527 nan 8.290 nan 0.000 0.499 46 V N 0.913 120.869 119.914 0.069 0.000 2.638 46 V HA 0.837 4.960 4.120 0.005 0.000 0.306 46 V C -0.075 176.020 176.094 0.002 0.000 1.052 46 V CA -0.787 61.520 62.300 0.011 0.000 0.885 46 V CB 1.732 33.596 31.823 0.069 0.000 0.999 46 V HN 1.204 nan 8.190 nan 0.000 0.424 47 A N 4.691 127.472 122.820 -0.064 0.000 2.385 47 A HA 0.846 5.169 4.320 0.005 0.000 0.290 47 A C -1.448 176.105 177.584 -0.052 0.000 1.094 47 A CA -0.436 51.576 52.037 -0.043 0.000 0.729 47 A CB 1.328 20.290 19.000 -0.063 0.000 1.194 47 A HN 0.855 nan 8.150 nan 0.000 0.442 48 L N 3.583 124.795 121.223 -0.018 0.000 2.313 48 L HA 0.734 5.076 4.340 0.005 0.000 0.283 48 L C -1.017 175.827 176.870 -0.042 0.000 1.013 48 L CA -0.307 54.516 54.840 -0.028 0.000 0.816 48 L CB 1.011 43.086 42.059 0.027 0.000 1.236 48 L HN 0.592 nan 8.230 nan 0.000 0.419 49 I N 4.777 125.294 120.570 -0.088 0.000 2.362 49 I HA 0.329 4.502 4.170 0.005 0.000 0.289 49 I C -0.392 175.628 176.117 -0.161 0.000 0.994 49 I CA -0.603 60.638 61.300 -0.098 0.000 1.158 49 I CB 1.467 39.408 38.000 -0.098 0.000 1.315 49 I HN 0.593 nan 8.210 nan 0.000 0.451 50 N N 4.373 122.979 118.700 -0.156 0.000 2.437 50 N HA 0.070 4.813 4.740 0.005 0.000 0.243 50 N C 0.968 176.373 175.510 -0.175 0.000 1.041 50 N CA -0.291 52.611 53.050 -0.247 0.000 0.940 50 N CB 1.103 39.456 38.487 -0.225 0.000 1.133 50 N HN 0.695 nan 8.380 nan 0.000 0.506 51 T N 0.629 115.064 114.554 -0.199 0.000 3.163 51 T HA 0.049 4.402 4.350 0.005 0.000 0.260 51 T C 1.613 176.250 174.700 -0.105 0.000 1.156 51 T CA 0.608 62.622 62.100 -0.142 0.000 1.072 51 T CB -0.112 68.662 68.868 -0.156 0.000 0.937 51 T HN 0.382 nan 8.240 nan 0.000 0.528 52 A N 2.904 125.660 122.820 -0.106 0.000 1.902 52 A HA -0.059 4.263 4.320 0.005 0.000 0.217 52 A C 1.964 179.532 177.584 -0.027 0.000 1.181 52 A CA 1.727 53.734 52.037 -0.050 0.000 0.623 52 A CB -0.372 18.619 19.000 -0.015 0.000 0.818 52 A HN 0.761 nan 8.150 nan 0.000 0.443 53 D N -4.189 116.195 120.400 -0.026 0.000 2.538 53 D HA 0.056 4.699 4.640 0.005 0.000 0.241 53 D C -0.000 176.291 176.300 -0.014 0.000 1.297 53 D CA 0.262 54.257 54.000 -0.008 0.000 0.804 53 D CB -0.763 40.047 40.800 0.016 0.000 1.122 53 D HN 0.269 nan 8.370 nan 0.000 0.519 54 N N 0.284 118.964 118.700 -0.034 0.000 2.828 54 N HA -0.173 4.569 4.740 0.005 0.000 0.248 54 N C -0.076 175.423 175.510 -0.020 0.000 1.044 54 N CA 1.202 54.232 53.050 -0.034 0.000 0.851 54 N CB -2.254 36.217 38.487 -0.027 0.000 1.136 54 N HN 0.606 nan 8.380 nan 0.000 0.572 55 S N -0.226 115.470 115.700 -0.007 0.000 2.600 55 S HA 0.455 4.928 4.470 0.005 0.000 0.265 55 S C 0.166 174.773 174.600 0.012 0.000 1.325 55 S CA -0.247 57.963 58.200 0.016 0.000 1.002 55 S CB 1.867 65.095 63.200 0.047 0.000 0.921 55 S HN 0.240 nan 8.310 nan 0.000 0.554 56 Q N 0.326 120.143 119.800 0.028 0.000 2.389 56 Q HA 0.647 4.990 4.340 0.005 0.000 0.277 56 Q C -0.908 175.124 176.000 0.053 0.000 1.082 56 Q CA -0.606 55.212 55.803 0.026 0.000 0.810 56 Q CB 2.164 30.910 28.738 0.012 0.000 1.374 56 Q HN 0.710 nan 8.270 nan 0.000 0.422 60 Y N 2.848 123.170 120.300 0.037 0.000 2.315 60 Y HA 0.445 4.996 4.550 0.001 0.000 0.324 60 Y C 0.356 176.313 175.900 0.094 0.000 1.062 60 Y CA -0.598 57.537 58.100 0.058 0.000 1.159 60 Y CB 1.343 39.836 38.460 0.054 0.000 1.145 60 Y HN 0.616 nan 8.280 nan 0.000 0.442 61 R N 2.832 123.197 120.500 -0.225 0.000 3.627 61 R HA -0.269 4.074 4.340 0.005 0.000 0.281 61 R C 0.791 177.179 176.300 0.147 0.000 1.140 61 R CA 0.766 56.850 56.100 -0.026 0.000 0.761 61 R CB -1.616 28.741 30.300 0.095 0.000 1.181 61 R HN 0.666 nan 8.270 nan 0.000 0.472 62 A N 0.122 122.994 122.820 0.086 0.000 2.167 62 A HA -0.077 4.246 4.320 0.005 0.000 0.214 62 A C 1.214 178.859 177.584 0.103 0.000 1.151 62 A CA 0.982 53.075 52.037 0.092 0.000 0.735 62 A CB 0.162 19.192 19.000 0.050 0.000 0.802 62 A HN 0.279 nan 8.150 nan 0.000 0.467 63 D N 0.266 120.719 120.400 0.089 0.000 2.402 63 D HA 0.096 4.739 4.640 0.005 0.000 0.216 63 D C -0.272 176.079 176.300 0.086 0.000 1.128 63 D CA 0.081 54.126 54.000 0.076 0.000 0.833 63 D CB 0.288 41.109 40.800 0.035 0.000 0.971 63 D HN 0.577 nan 8.370 nan 0.000 0.503 64 E N 1.077 121.364 120.200 0.145 0.000 2.249 64 E HA 0.282 4.635 4.350 0.005 0.000 0.280 64 E C 0.213 176.880 176.600 0.111 0.000 1.016 64 E CA -0.498 55.938 56.400 0.061 0.000 0.830 64 E CB 1.799 31.479 29.700 -0.033 0.000 1.081 64 E HN -0.112 nan 8.360 nan 0.000 0.395 65 R N 2.009 122.493 120.500 -0.028 0.000 2.537 65 R HA 0.247 4.590 4.340 0.005 0.000 0.280 65 R C -0.707 175.501 176.300 -0.153 0.000 1.058 65 R CA 0.412 56.520 56.100 0.014 0.000 1.057 65 R CB 0.332 30.609 30.300 -0.039 0.000 0.973 65 R HN 0.340 nan 8.270 nan 0.000 0.438 66 F N -0.010 119.945 119.950 0.008 0.000 2.588 66 F HA 0.380 4.909 4.527 0.004 0.000 0.310 66 F C 0.137 175.830 175.800 -0.179 0.000 1.082 66 F CA -1.091 56.862 58.000 -0.078 0.000 0.929 66 F CB 1.567 40.532 39.000 -0.057 0.000 1.254 66 F HN 0.502 nan 8.300 nan 0.000 0.455 67 A N 3.498 126.299 122.820 -0.032 0.000 2.524 67 A HA 0.236 4.559 4.320 0.005 0.000 0.250 67 A C 0.972 178.412 177.584 -0.240 0.000 1.078 67 A CA -0.083 51.885 52.037 -0.114 0.000 0.761 67 A CB 0.094 19.038 19.000 -0.093 0.000 1.012 67 A HN 0.978 nan 8.150 nan 0.000 0.500 68 M N 1.530 120.998 119.600 -0.220 0.000 2.319 68 M HA -0.066 4.416 4.480 0.005 0.000 0.265 68 M C 1.246 177.450 176.300 -0.160 0.000 1.068 68 M CA 0.795 55.947 55.300 -0.246 0.000 1.118 68 M CB -0.899 31.667 32.600 -0.056 0.000 1.395 68 M HN 0.907 nan 8.290 nan 0.000 0.435 69 C N -1.006 118.233 119.300 -0.101 0.000 0.168 69 C HA -0.277 4.186 4.460 0.005 0.000 0.017 69 C C 2.088 177.076 174.990 -0.003 0.000 0.171 69 C CA 0.687 59.678 59.018 -0.046 0.000 0.499 69 C CB -1.787 25.926 27.740 -0.045 0.000 3.212 69 C HN 0.553 nan 8.230 nan 0.000 1.118 70 S N 0.931 116.636 115.700 0.010 0.000 2.603 70 S HA -0.068 4.404 4.470 0.005 0.000 0.229 70 S C 1.662 176.305 174.600 0.073 0.000 0.972 70 S CA 1.456 59.678 58.200 0.037 0.000 0.935 70 S CB -0.446 62.765 63.200 0.018 0.000 0.769 70 S HN 0.980 nan 8.310 nan 0.000 0.536 71 T N 0.632 115.240 114.554 0.090 0.000 2.929 71 T HA -0.105 4.248 4.350 0.005 0.000 0.271 71 T C 1.877 176.695 174.700 0.197 0.000 1.085 71 T CA 1.325 63.518 62.100 0.156 0.000 1.125 71 T CB -0.597 68.416 68.868 0.241 0.000 0.874 71 T HN 0.468 nan 8.240 nan 0.000 0.494 72 S N 1.521 117.335 115.700 0.189 0.000 2.469 72 S HA -0.046 4.427 4.470 0.005 0.000 0.238 72 S C 1.872 176.620 174.600 0.247 0.000 0.998 72 S CA 0.525 58.899 58.200 0.289 0.000 0.957 72 S CB -0.521 62.802 63.200 0.206 0.000 0.764 72 S HN 0.634 nan 8.310 nan 0.000 0.514 73 K N 0.855 121.350 120.400 0.159 0.000 2.209 73 K HA 0.016 4.339 4.320 0.005 0.000 0.204 73 K C 1.919 178.590 176.600 0.117 0.000 1.048 73 K CA 1.160 57.517 56.287 0.116 0.000 0.940 73 K CB -0.487 32.057 32.500 0.073 0.000 0.729 73 K HN 0.291 nan 8.250 nan 0.000 0.451 74 V N 1.299 121.298 119.914 0.141 0.000 2.332 74 V HA -0.278 3.844 4.120 0.005 0.000 0.248 74 V C 2.276 178.454 176.094 0.141 0.000 1.055 74 V CA 1.685 64.071 62.300 0.143 0.000 1.038 74 V CB -0.330 31.581 31.823 0.148 0.000 0.651 74 V HN 0.321 nan 8.190 nan 0.000 0.450 75 M N 0.321 120.007 119.600 0.142 0.000 2.132 75 M HA -0.035 4.448 4.480 0.005 0.000 0.263 75 M C 2.051 178.409 176.300 0.098 0.000 1.065 75 M CA 2.029 57.385 55.300 0.094 0.000 1.122 75 M CB -0.672 31.830 32.600 -0.164 0.000 1.365 75 M HN 0.281 nan 8.290 nan 0.000 0.411 76 A N -0.525 122.360 122.820 0.108 0.000 1.873 76 A HA 0.057 4.380 4.320 0.005 0.000 0.215 76 A C 2.333 179.917 177.584 -0.000 0.000 1.186 76 A CA 1.881 53.953 52.037 0.059 0.000 0.616 76 A CB -1.372 17.681 19.000 0.088 0.000 0.823 76 A HN 0.570 nan 8.150 nan 0.000 0.442 77 A N -0.091 122.749 122.820 0.032 0.000 1.902 77 A HA 0.151 4.473 4.320 0.005 0.000 0.217 77 A C 2.493 180.112 177.584 0.059 0.000 1.181 77 A CA 2.117 54.185 52.037 0.052 0.000 0.623 77 A CB -1.009 18.036 19.000 0.075 0.000 0.818 77 A HN 1.071 nan 8.150 nan 0.000 0.443 78 A N -0.242 122.598 122.820 0.034 0.000 1.972 78 A HA 0.187 4.510 4.320 0.005 0.000 0.219 78 A C 2.458 179.733 177.584 -0.515 0.000 1.169 78 A CA 1.930 53.947 52.037 -0.032 0.000 0.635 78 A CB -0.893 18.220 19.000 0.187 0.000 0.810 78 A HN 1.036 nan 8.150 nan 0.000 0.446 79 A N -0.528 121.790 122.820 -0.836 0.000 1.933 79 A HA 0.007 4.330 4.320 0.005 0.000 0.218 79 A C 2.199 179.475 177.584 -0.513 0.000 1.175 79 A CA 1.764 53.040 52.037 -1.267 0.000 0.628 79 A CB -0.813 17.755 19.000 -0.720 0.000 0.814 79 A HN 0.379 nan 8.150 nan 0.000 0.444 80 V N 0.082 119.860 119.914 -0.227 0.000 2.358 80 V HA -0.228 3.894 4.120 0.005 0.000 0.246 80 V C 2.536 178.593 176.094 -0.062 0.000 1.047 80 V CA 1.769 64.025 62.300 -0.073 0.000 1.035 80 V CB -0.770 31.040 31.823 -0.021 0.000 0.658 80 V HN 0.563 nan 8.190 nan 0.000 0.452 81 L N 0.034 121.227 121.223 -0.051 0.000 2.042 81 L HA -0.227 4.116 4.340 0.005 0.000 0.210 81 L C 2.630 179.468 176.870 -0.054 0.000 1.076 81 L CA 1.830 56.654 54.840 -0.026 0.000 0.749 81 L CB -0.625 41.434 42.059 0.001 0.000 0.893 81 L HN 0.306 nan 8.230 nan 0.000 0.432 82 K N 0.504 120.834 120.400 -0.117 0.000 2.032 82 K HA -0.220 4.103 4.320 0.005 0.000 0.209 82 K C 2.066 178.654 176.600 -0.020 0.000 1.048 82 K CA 1.663 57.925 56.287 -0.042 0.000 0.927 82 K CB -0.273 32.211 32.500 -0.027 0.000 0.712 82 K HN 0.293 nan 8.250 nan 0.000 0.441 83 Q N -0.082 119.693 119.800 -0.041 0.000 2.135 83 Q HA -0.144 4.199 4.340 0.005 0.000 0.204 83 Q C 2.006 178.014 176.000 0.013 0.000 0.981 83 Q CA 1.870 57.679 55.803 0.011 0.000 0.856 83 Q CB -0.249 28.520 28.738 0.052 0.000 0.902 83 Q HN 0.578 nan 8.270 nan 0.000 0.425 84 S N 0.391 116.089 115.700 -0.004 0.000 2.474 84 S HA -0.134 4.339 4.470 0.005 0.000 0.235 84 S C 1.383 175.971 174.600 -0.020 0.000 0.997 84 S CA 0.866 59.059 58.200 -0.011 0.000 0.949 84 S CB -0.113 63.075 63.200 -0.018 0.000 0.766 84 S HN 0.350 nan 8.310 nan 0.000 0.517 85 E N 1.495 121.687 120.200 -0.012 0.000 2.338 85 E HA -0.039 4.314 4.350 0.005 0.000 0.197 85 E C 1.496 178.089 176.600 -0.011 0.000 1.007 85 E CA 1.085 57.477 56.400 -0.013 0.000 0.849 85 E CB -0.086 29.614 29.700 0.001 0.000 0.774 85 E HN 0.832 nan 8.360 nan 0.000 0.506 86 S N -0.269 115.429 115.700 -0.003 0.000 2.730 86 S HA 0.100 4.573 4.470 0.005 0.000 0.244 86 S C -0.152 174.447 174.600 -0.002 0.000 1.022 86 S CA -0.574 57.625 58.200 -0.001 0.000 1.014 86 S CB 0.589 63.797 63.200 0.013 0.000 0.963 86 S HN 0.012 nan 8.310 nan 0.000 0.540 87 D N 2.126 122.519 120.400 -0.012 0.000 2.323 87 D HA 0.194 4.837 4.640 0.005 0.000 0.242 87 D C 0.631 176.893 176.300 -0.063 0.000 1.347 87 D CA -0.439 53.555 54.000 -0.010 0.000 0.988 87 D CB 1.388 42.210 40.800 0.036 0.000 1.314 87 D HN 0.269 nan 8.370 nan 0.000 0.564 88 K N 2.040 122.337 120.400 -0.170 0.000 2.504 88 K HA -0.060 4.263 4.320 0.005 0.000 0.195 88 K C 0.327 176.730 176.600 -0.328 0.000 1.036 88 K CA 0.801 56.929 56.287 -0.265 0.000 0.984 88 K CB 0.034 32.334 32.500 -0.333 0.000 0.788 88 K HN 0.343 nan 8.250 nan 0.000 0.488 89 H N -0.038 119.032 119.070 0.001 0.000 2.586 89 H HA 0.085 4.644 4.556 0.005 0.000 0.273 89 H C 1.626 176.951 175.328 -0.006 0.000 0.997 89 H CA -0.011 56.037 56.048 -0.001 0.000 1.177 89 H CB 0.450 30.214 29.762 0.003 0.000 1.471 89 H HN 0.134 nan 8.280 nan 0.000 0.538 90 L N 0.956 122.218 121.223 0.065 0.000 2.017 90 L HA -0.106 4.237 4.340 0.005 0.000 0.208 90 L C 2.078 178.943 176.870 -0.008 0.000 1.073 90 L CA 1.400 56.255 54.840 0.024 0.000 0.745 90 L CB -0.667 41.395 42.059 0.006 0.000 0.894 90 L HN 0.134 nan 8.230 nan 0.000 0.432 91 L N -0.366 120.859 121.223 0.003 0.000 2.191 91 L HA -0.160 4.183 4.340 0.005 0.000 0.212 91 L C 1.438 178.322 176.870 0.022 0.000 1.103 91 L CA 0.746 55.597 54.840 0.017 0.000 0.769 91 L CB -0.574 41.506 42.059 0.036 0.000 0.908 91 L HN 0.375 nan 8.230 nan 0.000 0.438 92 N N -0.154 118.564 118.700 0.030 0.000 2.322 92 N HA -0.035 4.708 4.740 0.005 0.000 0.194 92 N C 0.501 176.022 175.510 0.018 0.000 1.126 92 N CA 0.133 53.201 53.050 0.030 0.000 0.845 92 N CB 0.106 38.622 38.487 0.048 0.000 0.976 92 N HN 0.390 nan 8.380 nan 0.000 0.475 93 Q N 1.365 121.169 119.800 0.008 0.000 2.274 93 Q HA 0.051 4.394 4.340 0.005 0.000 0.280 93 Q C -0.311 175.677 176.000 -0.019 0.000 1.047 93 Q CA -0.097 55.704 55.803 -0.003 0.000 0.907 93 Q CB 0.629 29.360 28.738 -0.012 0.000 1.171 93 Q HN 0.098 nan 8.270 nan 0.000 0.381 94 R N 2.053 122.546 120.500 -0.011 0.000 2.491 94 R HA 0.243 4.585 4.340 0.005 0.000 0.283 94 R C -0.878 175.415 176.300 -0.012 0.000 1.072 94 R CA -0.200 55.891 56.100 -0.016 0.000 1.048 94 R CB 0.870 31.165 30.300 -0.009 0.000 0.983 94 R HN 0.386 nan 8.270 nan 0.000 0.450 95 V N 3.138 123.040 119.914 -0.019 0.000 2.483 95 V HA 0.148 4.271 4.120 0.005 0.000 0.297 95 V C -0.243 175.847 176.094 -0.005 0.000 1.027 95 V CA -0.844 61.451 62.300 -0.008 0.000 0.855 95 V CB 1.765 33.578 31.823 -0.016 0.000 0.995 95 V HN 0.742 nan 8.190 nan 0.000 0.424 96 E N 4.682 124.886 120.200 0.006 0.000 2.344 96 E HA 0.310 4.663 4.350 0.005 0.000 0.270 96 E C -0.831 175.777 176.600 0.012 0.000 1.021 96 E CA -0.299 56.107 56.400 0.010 0.000 0.887 96 E CB 0.973 30.680 29.700 0.012 0.000 0.997 96 E HN 0.365 nan 8.360 nan 0.000 0.429 97 I N 3.940 124.521 120.570 0.018 0.000 2.339 97 I HA 0.256 4.429 4.170 0.005 0.000 0.290 97 I C 0.120 176.249 176.117 0.020 0.000 0.994 97 I CA -0.746 60.568 61.300 0.023 0.000 1.191 97 I CB 0.768 38.792 38.000 0.041 0.000 1.343 97 I HN 0.313 nan 8.210 nan 0.000 0.458 98 K N 4.827 125.236 120.400 0.015 0.000 2.281 98 K HA 0.362 4.685 4.320 0.005 0.000 0.242 98 K C 0.753 177.357 176.600 0.007 0.000 0.971 98 K CA -0.846 55.447 56.287 0.010 0.000 0.834 98 K CB 2.269 34.775 32.500 0.009 0.000 1.181 98 K HN 0.375 nan 8.250 nan 0.000 0.435 99 K N 0.963 121.365 120.400 0.002 0.000 2.113 99 K HA -0.188 4.135 4.320 0.005 0.000 0.208 99 K C 1.525 178.126 176.600 0.001 0.000 1.047 99 K CA 2.241 58.527 56.287 -0.001 0.000 0.928 99 K CB -0.047 32.451 32.500 -0.004 0.000 0.716 99 K HN 0.633 nan 8.250 nan 0.000 0.446 100 S N 0.321 116.023 115.700 0.004 0.000 2.500 100 S HA -0.112 4.361 4.470 0.005 0.000 0.239 100 S C 1.127 175.733 174.600 0.010 0.000 0.989 100 S CA 1.215 59.419 58.200 0.007 0.000 0.951 100 S CB -0.091 63.113 63.200 0.007 0.000 0.759 100 S HN 0.288 nan 8.310 nan 0.000 0.523 101 D N 1.321 121.727 120.400 0.010 0.000 2.317 101 D HA 0.175 4.818 4.640 0.005 0.000 0.211 101 D C 0.564 176.873 176.300 0.014 0.000 0.966 101 D CA 0.203 54.211 54.000 0.014 0.000 0.876 101 D CB -0.127 40.682 40.800 0.015 0.000 0.927 101 D HN 0.445 nan 8.370 nan 0.000 0.519 102 L N 1.347 122.575 121.223 0.008 0.000 2.456 102 L HA 0.111 4.453 4.340 0.005 0.000 0.272 102 L C 1.078 177.957 176.870 0.014 0.000 1.189 102 L CA -0.352 54.491 54.840 0.005 0.000 0.846 102 L CB 0.917 42.972 42.059 -0.007 0.000 1.111 102 L HN -0.146 nan 8.230 nan 0.000 0.475 103 V N -0.125 119.802 119.914 0.022 0.000 6.149 103 V HA 0.358 4.480 4.120 0.005 0.000 0.279 103 V C 0.939 177.060 176.094 0.045 0.000 1.601 103 V CA -0.049 62.272 62.300 0.035 0.000 0.658 103 V CB 0.721 32.571 31.823 0.045 0.000 1.462 103 V HN 0.809 nan 8.190 nan 0.000 0.397 104 N N -0.727 118.017 118.700 0.073 0.000 2.446 104 N HA 0.040 4.783 4.740 0.005 0.000 0.179 104 N C -0.172 175.435 175.510 0.162 0.000 1.054 104 N CA 0.902 54.010 53.050 0.096 0.000 0.905 104 N CB 0.304 38.848 38.487 0.095 0.000 0.973 104 N HN 0.844 nan 8.380 nan 0.000 0.448 105 Y N 1.092 121.403 120.300 0.017 0.000 2.287 105 Y HA 0.285 4.838 4.550 0.005 0.000 0.321 105 Y C -1.599 174.314 175.900 0.023 0.000 1.173 105 Y CA -1.060 57.053 58.100 0.022 0.000 1.124 105 Y CB 0.694 39.172 38.460 0.029 0.000 1.201 105 Y HN 0.183 nan 8.280 nan 0.000 0.421 106 N N 6.376 124.907 118.700 -0.282 0.000 2.679 106 N HA 0.123 4.866 4.740 0.005 0.000 0.240 106 N C -2.890 172.487 175.510 -0.222 0.000 1.537 106 N CA -1.118 51.844 53.050 -0.147 0.000 0.793 106 N CB 1.362 39.820 38.487 -0.048 0.000 1.391 106 N HN 0.368 nan 8.380 nan 0.000 0.524 107 P HA -0.009 nan 4.420 nan 0.000 0.223 107 P C 1.302 178.476 177.300 -0.210 0.000 1.151 107 P CA 0.562 63.487 63.100 -0.291 0.000 0.787 107 P CB 0.551 32.063 31.700 -0.314 0.000 0.788 108 I N 0.086 120.555 120.570 -0.168 0.000 2.556 108 I HA 0.035 4.208 4.170 0.005 0.000 0.251 108 I C 2.568 178.701 176.117 0.027 0.000 1.105 108 I CA 0.824 62.054 61.300 -0.116 0.000 1.436 108 I CB -2.022 35.892 38.000 -0.143 0.000 1.139 108 I HN -0.110 nan 8.210 nan 0.000 0.438 109 A N 1.662 124.489 122.820 0.012 0.000 1.978 109 A HA -0.222 4.100 4.320 0.005 0.000 0.220 109 A C 2.160 179.759 177.584 0.024 0.000 1.170 109 A CA 1.861 53.929 52.037 0.051 0.000 0.636 109 A CB -0.843 18.166 19.000 0.015 0.000 0.810 109 A HN 0.674 nan 8.150 nan 0.000 0.448 110 E N 0.261 120.435 120.200 -0.043 0.000 2.268 110 E HA -0.193 4.160 4.350 0.005 0.000 0.195 110 E C 1.512 178.047 176.600 -0.109 0.000 0.995 110 E CA 1.250 57.609 56.400 -0.068 0.000 0.836 110 E CB -0.298 29.348 29.700 -0.089 0.000 0.763 110 E HN 0.620 nan 8.360 nan 0.000 0.491 111 K N -0.091 120.206 120.400 -0.173 0.000 2.365 111 K HA -0.037 4.286 4.320 0.005 0.000 0.199 111 K C 1.020 177.297 176.600 -0.539 0.000 1.045 111 K CA 0.817 56.885 56.287 -0.365 0.000 0.962 111 K CB 0.052 32.248 32.500 -0.507 0.000 0.759 111 K HN 0.365 nan 8.250 nan 0.000 0.469 112 H N -0.445 118.593 119.070 -0.052 0.000 2.784 112 H HA 0.148 4.707 4.556 0.005 0.000 0.273 112 H C -0.138 175.171 175.328 -0.031 0.000 1.112 112 H CA -0.276 55.748 56.048 -0.040 0.000 1.162 112 H CB 0.449 30.186 29.762 -0.041 0.000 1.586 112 H HN -0.156 nan 8.280 nan 0.000 0.548 113 V N 3.133 123.059 119.914 0.019 0.000 2.694 113 V HA -0.131 3.991 4.120 0.005 0.000 0.306 113 V C 0.943 177.042 176.094 0.008 0.000 1.054 113 V CA 0.630 62.936 62.300 0.011 0.000 1.161 113 V CB 0.305 32.121 31.823 -0.012 0.000 0.916 113 V HN 0.673 nan 8.190 nan 0.000 0.490 114 N N 1.839 120.548 118.700 0.014 0.000 2.972 114 N HA -0.146 4.596 4.740 0.005 0.000 0.225 114 N C 0.416 175.938 175.510 0.021 0.000 0.883 114 N CA 1.422 54.479 53.050 0.012 0.000 1.010 114 N CB -1.136 37.352 38.487 0.002 0.000 1.052 114 N HN 0.873 nan 8.380 nan 0.000 0.598 115 G N -0.651 108.173 108.800 0.040 0.000 3.107 115 G HA2 0.718 4.681 3.960 0.005 0.000 0.232 115 G HA3 0.718 4.681 3.960 0.005 0.000 0.232 115 G C -0.222 174.705 174.900 0.045 0.000 1.339 115 G CA 0.502 45.633 45.100 0.052 0.000 1.033 115 G HN 0.301 nan 8.290 nan 0.000 0.567 116 T N -2.629 111.945 114.554 0.034 0.000 2.924 116 T HA 0.754 5.107 4.350 0.005 0.000 0.291 116 T C -0.403 174.259 174.700 -0.064 0.000 1.045 116 T CA -0.691 61.406 62.100 -0.005 0.000 1.015 116 T CB 1.896 70.758 68.868 -0.010 0.000 1.103 116 T HN 0.373 nan 8.240 nan 0.000 0.496 117 M N 2.019 121.560 119.600 -0.097 0.000 2.530 117 M HA 0.453 4.936 4.480 0.005 0.000 0.307 117 M C 0.288 176.529 176.300 -0.098 0.000 1.161 117 M CA -0.891 54.308 55.300 -0.169 0.000 0.903 117 M CB 2.806 35.276 32.600 -0.216 0.000 1.711 117 M HN 0.996 nan 8.290 nan 0.000 0.451 118 T N -1.055 113.446 114.554 -0.087 0.000 2.828 118 T HA 0.375 4.727 4.350 0.005 0.000 0.290 118 T C 1.087 175.752 174.700 -0.058 0.000 1.019 118 T CA -0.721 61.348 62.100 -0.051 0.000 1.031 118 T CB 0.731 69.586 68.868 -0.021 0.000 1.001 118 T HN 0.649 nan 8.240 nan 0.000 0.531 119 L N 1.094 122.281 121.223 -0.060 0.000 2.079 119 L HA -0.080 4.263 4.340 0.005 0.000 0.210 119 L C 3.164 180.023 176.870 -0.018 0.000 1.081 119 L CA 1.688 56.481 54.840 -0.079 0.000 0.752 119 L CB -1.015 40.953 42.059 -0.151 0.000 0.896 119 L HN 0.968 nan 8.230 nan 0.000 0.433 120 A N -0.115 122.742 122.820 0.061 0.000 1.902 120 A HA -0.240 4.082 4.320 0.005 0.000 0.217 120 A C 2.149 179.789 177.584 0.093 0.000 1.181 120 A CA 1.796 53.962 52.037 0.215 0.000 0.623 120 A CB -0.450 18.696 19.000 0.243 0.000 0.818 120 A HN 0.458 nan 8.150 nan 0.000 0.443 121 E N -0.334 119.870 120.200 0.006 0.000 2.153 121 E HA -0.128 4.225 4.350 0.005 0.000 0.194 121 E C 1.895 178.409 176.600 -0.144 0.000 0.988 121 E CA 1.051 57.413 56.400 -0.064 0.000 0.811 121 E CB -0.254 29.384 29.700 -0.102 0.000 0.746 121 E HN 0.636 nan 8.360 nan 0.000 0.466 122 L N 0.050 121.188 121.223 -0.141 0.000 2.093 122 L HA -0.070 4.273 4.340 0.005 0.000 0.208 122 L C 2.542 179.262 176.870 -0.250 0.000 1.085 122 L CA 1.078 55.828 54.840 -0.152 0.000 0.755 122 L CB -0.570 41.426 42.059 -0.104 0.000 0.904 122 L HN 0.219 nan 8.230 nan 0.000 0.435 123 G N -0.248 108.327 108.800 -0.374 0.000 2.446 123 G HA2 -0.290 3.673 3.960 0.005 0.000 0.217 123 G HA3 -0.290 3.673 3.960 0.005 0.000 0.217 123 G C 1.772 175.998 174.900 -1.124 0.000 1.168 123 G CA 0.878 45.517 45.100 -0.768 0.000 0.771 123 G HN 0.460 nan 8.290 nan 0.000 0.551 124 A N 1.102 123.247 122.820 -1.126 0.000 1.902 124 A HA 0.245 4.567 4.320 0.005 0.000 0.217 124 A C 2.823 180.216 177.584 -0.319 0.000 1.181 124 A CA 2.412 53.923 52.037 -0.876 0.000 0.623 124 A CB -0.809 17.999 19.000 -0.320 0.000 0.818 124 A HN 0.825 nan 8.150 nan 0.000 0.443 125 A N -0.234 122.482 122.820 -0.173 0.000 1.898 125 A HA 0.208 4.531 4.320 0.005 0.000 0.216 125 A C 2.519 180.120 177.584 0.030 0.000 1.181 125 A CA 1.995 54.046 52.037 0.024 0.000 0.620 125 A CB -1.045 17.942 19.000 -0.023 0.000 0.819 125 A HN 1.048 nan 8.150 nan 0.000 0.442 126 A N -0.202 122.568 122.820 -0.083 0.000 1.883 126 A HA -0.075 4.247 4.320 0.005 0.000 0.217 126 A C 2.185 179.747 177.584 -0.038 0.000 1.186 126 A CA 1.647 53.658 52.037 -0.043 0.000 0.624 126 A CB -0.581 18.371 19.000 -0.081 0.000 0.822 126 A HN 0.472 nan 8.150 nan 0.000 0.444 127 L N -1.509 119.635 121.223 -0.132 0.000 2.095 127 L HA -0.124 4.219 4.340 0.005 0.000 0.204 127 L C 2.707 179.542 176.870 -0.057 0.000 1.080 127 L CA 1.196 55.990 54.840 -0.078 0.000 0.759 127 L CB -0.469 41.535 42.059 -0.092 0.000 0.914 127 L HN 0.474 nan 8.230 nan 0.000 0.439 128 Q N -1.589 118.153 119.800 -0.097 0.000 2.376 128 Q HA -0.020 4.322 4.340 0.005 0.000 0.206 128 Q C 0.961 176.682 176.000 -0.465 0.000 0.921 128 Q CA 0.813 56.483 55.803 -0.223 0.000 0.911 128 Q CB 0.488 29.092 28.738 -0.223 0.000 1.032 128 Q HN 0.504 nan 8.270 nan 0.000 0.510 129 Y N -1.345 118.975 120.300 0.033 0.000 2.471 129 Y HA 0.231 4.784 4.550 0.005 0.000 0.249 129 Y C 0.672 176.661 175.900 0.150 0.000 1.116 129 Y CA -0.261 57.895 58.100 0.093 0.000 1.240 129 Y CB 1.224 39.734 38.460 0.083 0.000 1.251 129 Y HN -0.198 nan 8.280 nan 0.000 0.527 130 S N 1.867 117.673 115.700 0.176 0.000 3.706 130 S HA -0.214 4.258 4.470 0.005 0.000 0.363 130 S C -0.262 174.491 174.600 0.254 0.000 0.999 130 S CA 0.551 58.837 58.200 0.144 0.000 1.143 130 S CB -1.263 61.964 63.200 0.046 0.000 0.902 130 S HN 0.548 nan 8.310 nan 0.000 0.476 131 D N 0.824 121.364 120.400 0.233 0.000 2.358 131 D HA 0.148 4.790 4.640 0.005 0.000 0.258 131 D C 1.242 177.627 176.300 0.143 0.000 1.223 131 D CA -0.227 53.895 54.000 0.203 0.000 0.886 131 D CB 0.404 41.267 40.800 0.106 0.000 1.120 131 D HN 0.359 nan 8.370 nan 0.000 0.482 132 N N 2.138 120.941 118.700 0.171 0.000 2.270 132 N HA -0.099 4.644 4.740 0.005 0.000 0.181 132 N C 1.502 177.055 175.510 0.072 0.000 1.016 132 N CA 0.795 53.913 53.050 0.114 0.000 0.870 132 N CB 0.001 38.565 38.487 0.127 0.000 0.979 132 N HN 0.431 nan 8.380 nan 0.000 0.431 133 T N 0.840 115.430 114.554 0.059 0.000 2.746 133 T HA -0.049 4.304 4.350 0.005 0.000 0.267 133 T C 1.946 176.661 174.700 0.026 0.000 1.039 133 T CA 1.293 63.414 62.100 0.035 0.000 1.142 133 T CB -0.271 68.610 68.868 0.022 0.000 0.866 133 T HN 0.308 nan 8.240 nan 0.000 0.444 134 A N 1.592 124.424 122.820 0.020 0.000 1.908 134 A HA -0.127 4.196 4.320 0.005 0.000 0.218 134 A C 2.250 179.834 177.584 0.001 0.000 1.181 134 A CA 2.069 54.103 52.037 -0.004 0.000 0.627 134 A CB -0.725 18.261 19.000 -0.023 0.000 0.818 134 A HN 0.445 nan 8.150 nan 0.000 0.445 135 M N 0.752 120.365 119.600 0.021 0.000 2.080 135 M HA -0.169 4.313 4.480 0.005 0.000 0.260 135 M C 1.360 177.683 176.300 0.038 0.000 1.068 135 M CA 2.177 57.496 55.300 0.031 0.000 1.109 135 M CB -0.881 31.748 32.600 0.048 0.000 1.342 135 M HN 0.396 nan 8.290 nan 0.000 0.405 136 N N 0.238 118.962 118.700 0.039 0.000 2.166 136 N HA -0.130 4.613 4.740 0.005 0.000 0.186 136 N C 1.534 177.068 175.510 0.041 0.000 1.019 136 N CA 1.140 54.214 53.050 0.041 0.000 0.856 136 N CB -0.380 38.130 38.487 0.037 0.000 0.993 136 N HN 0.390 nan 8.380 nan 0.000 0.426 137 K N 0.942 121.362 120.400 0.033 0.000 2.097 137 K HA 0.028 4.351 4.320 0.005 0.000 0.205 137 K C 2.148 178.785 176.600 0.061 0.000 1.050 137 K CA 0.421 56.731 56.287 0.038 0.000 0.938 137 K CB -0.488 32.022 32.500 0.016 0.000 0.718 137 K HN 0.264 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 -0.137 4.206 4.340 0.005 0.000 0.208 138 L C 2.451 179.380 176.870 0.099 0.000 1.073 138 L CA 1.058 55.936 54.840 0.064 0.000 0.745 138 L CB -0.503 41.571 42.059 0.025 0.000 0.894 138 L HN 0.048 nan 8.230 nan 0.000 0.432 139 I N 0.068 120.683 120.570 0.074 0.000 2.163 139 I HA -0.299 3.873 4.170 0.005 0.000 0.243 139 I C 2.826 178.978 176.117 0.059 0.000 1.085 139 I CA 1.271 62.614 61.300 0.070 0.000 1.347 139 I CB -0.505 37.534 38.000 0.065 0.000 1.044 139 I HN 0.209 nan 8.210 nan 0.000 0.408 140 A N 0.153 123.009 122.820 0.060 0.000 1.902 140 A HA -0.305 4.018 4.320 0.005 0.000 0.217 140 A C 2.197 179.803 177.584 0.036 0.000 1.181 140 A CA 2.149 54.213 52.037 0.044 0.000 0.623 140 A CB -1.023 18.005 19.000 0.046 0.000 0.818 140 A HN 0.571 nan 8.150 nan 0.000 0.443 141 H N -0.011 119.064 119.070 0.009 0.000 2.352 141 H HA -0.042 4.517 4.556 0.004 0.000 0.299 141 H C 1.636 176.969 175.328 0.007 0.000 1.097 141 H CA 2.051 58.103 56.048 0.006 0.000 1.311 141 H CB -0.311 29.452 29.762 0.002 0.000 1.377 141 H HN 0.362 nan 8.280 nan 0.000 0.504 142 L N -1.121 120.043 121.223 -0.098 0.000 2.201 142 L HA 0.048 4.391 4.340 0.005 0.000 0.212 142 L C 1.803 178.613 176.870 -0.101 0.000 1.105 142 L CA 0.954 55.730 54.840 -0.106 0.000 0.775 142 L CB -0.072 41.999 42.059 0.020 0.000 0.913 142 L HN 0.728 nan 8.230 nan 0.000 0.440 143 G N -0.999 107.761 108.800 -0.067 0.000 2.143 143 G HA2 0.102 4.065 3.960 0.005 0.000 0.175 143 G HA3 0.102 4.065 3.960 0.005 0.000 0.175 143 G C 0.400 175.300 174.900 0.000 0.000 1.004 143 G CA -0.292 44.784 45.100 -0.039 0.000 0.671 143 G HN 0.830 nan 8.290 nan 0.000 0.512 144 G N -1.494 107.318 108.800 0.019 0.000 2.392 144 G HA2 0.398 4.360 3.960 0.005 0.000 0.677 144 G HA3 0.398 4.360 3.960 0.005 0.000 0.677 144 G C -1.375 173.560 174.900 0.058 0.000 1.334 144 G CA 0.154 45.275 45.100 0.035 0.000 0.961 144 G HN 0.325 nan 8.290 nan 0.000 0.616 145 P HA -0.039 nan 4.420 nan 0.000 0.216 145 P C 1.608 178.976 177.300 0.112 0.000 1.150 145 P CA 1.828 64.981 63.100 0.089 0.000 0.843 145 P CB -0.002 31.736 31.700 0.064 0.000 0.787 146 D N -0.527 119.923 120.400 0.084 0.000 2.263 146 D HA -0.181 4.462 4.640 0.005 0.000 0.208 146 D C 1.277 177.643 176.300 0.109 0.000 0.971 146 D CA 1.101 55.156 54.000 0.092 0.000 0.867 146 D CB -0.447 40.389 40.800 0.061 0.000 0.929 146 D HN 0.115 nan 8.370 nan 0.000 0.492 147 K N 0.679 121.138 120.400 0.098 0.000 2.217 147 K HA 0.029 4.351 4.320 0.005 0.000 0.202 147 K C 2.394 179.085 176.600 0.152 0.000 1.051 147 K CA 0.231 56.578 56.287 0.101 0.000 0.952 147 K CB -0.413 32.123 32.500 0.061 0.000 0.736 147 K HN 0.199 nan 8.250 nan 0.000 0.453 148 V N 1.372 121.394 119.914 0.179 0.000 2.358 148 V HA -0.188 3.935 4.120 0.005 0.000 0.246 148 V C 2.157 178.427 176.094 0.292 0.000 1.047 148 V CA 2.002 64.446 62.300 0.241 0.000 1.035 148 V CB -0.925 31.067 31.823 0.282 0.000 0.658 148 V HN 0.290 nan 8.190 nan 0.000 0.452 149 T N 0.859 115.621 114.554 0.348 0.000 2.684 149 T HA -0.215 4.138 4.350 0.005 0.000 0.267 149 T C 2.094 176.906 174.700 0.186 0.000 1.036 149 T CA 1.809 64.121 62.100 0.354 0.000 1.148 149 T CB -0.494 68.529 68.868 0.259 0.000 0.863 149 T HN 0.574 nan 8.240 nan 0.000 0.436 150 A N 0.993 123.903 122.820 0.151 0.000 1.933 150 A HA -0.038 4.285 4.320 0.005 0.000 0.218 150 A C 2.014 179.655 177.584 0.095 0.000 1.175 150 A CA 1.390 53.490 52.037 0.105 0.000 0.628 150 A CB -0.941 18.119 19.000 0.100 0.000 0.814 150 A HN 0.487 nan 8.150 nan 0.000 0.444 151 F N 1.114 121.061 119.950 -0.005 0.000 2.102 151 F HA -0.053 4.477 4.527 0.005 0.000 0.298 151 F C 2.488 178.233 175.800 -0.090 0.000 1.105 151 F CA 1.080 59.056 58.000 -0.041 0.000 1.239 151 F CB -0.616 38.358 39.000 -0.043 0.000 0.991 151 F HN 0.245 nan 8.300 nan 0.000 0.474 152 A N 0.751 123.371 122.820 -0.333 0.000 1.908 152 A HA -0.223 4.100 4.320 0.005 0.000 0.218 152 A C 2.345 179.755 177.584 -0.291 0.000 1.181 152 A CA 1.920 53.676 52.037 -0.468 0.000 0.627 152 A CB -0.802 17.889 19.000 -0.514 0.000 0.818 152 A HN 0.479 nan 8.150 nan 0.000 0.445 153 R N 0.136 120.557 120.500 -0.132 0.000 2.096 153 R HA -0.116 4.227 4.340 0.005 0.000 0.235 153 R C 2.533 178.760 176.300 -0.121 0.000 1.127 153 R CA 1.560 57.614 56.100 -0.076 0.000 0.968 153 R CB -0.410 29.886 30.300 -0.007 0.000 0.861 153 R HN 0.728 nan 8.270 nan 0.000 0.440 154 S N 0.662 116.259 115.700 -0.171 0.000 2.469 154 S HA -0.055 4.417 4.470 0.005 0.000 0.238 154 S C 1.669 176.141 174.600 -0.213 0.000 0.998 154 S CA 0.842 58.947 58.200 -0.158 0.000 0.957 154 S CB -0.145 62.985 63.200 -0.117 0.000 0.764 154 S HN 0.277 nan 8.310 nan 0.000 0.514 155 L N 0.750 121.780 121.223 -0.321 0.000 2.611 155 L HA 0.368 4.711 4.340 0.005 0.000 0.229 155 L C 1.707 178.480 176.870 -0.162 0.000 1.137 155 L CA 0.254 54.931 54.840 -0.272 0.000 0.901 155 L CB -0.615 41.211 42.059 -0.387 0.000 1.098 155 L HN 0.572 nan 8.230 nan 0.000 0.456 156 G N 0.360 109.085 108.800 -0.125 0.000 2.136 156 G HA2 -0.269 3.694 3.960 0.005 0.000 0.242 156 G HA3 -0.269 3.694 3.960 0.005 0.000 0.242 156 G C -0.017 174.850 174.900 -0.056 0.000 0.989 156 G CA 0.124 45.180 45.100 -0.073 0.000 0.682 156 G HN 0.391 nan 8.290 nan 0.000 0.522 157 D N 1.164 121.522 120.400 -0.070 0.000 2.380 157 D HA 0.305 4.947 4.640 0.005 0.000 0.230 157 D C 1.558 177.872 176.300 0.023 0.000 1.154 157 D CA -0.023 53.964 54.000 -0.021 0.000 0.859 157 D CB 0.390 41.166 40.800 -0.040 0.000 1.045 157 D HN 0.626 nan 8.370 nan 0.000 0.495 158 E N 1.321 121.542 120.200 0.034 0.000 2.489 158 E HA -0.004 4.349 4.350 0.005 0.000 0.193 158 E C 0.402 177.045 176.600 0.071 0.000 1.057 158 E CA 0.179 56.606 56.400 0.045 0.000 0.866 158 E CB 0.285 30.001 29.700 0.026 0.000 0.916 158 E HN 0.221 nan 8.360 nan 0.000 0.500 159 T N 0.554 115.169 114.554 0.102 0.000 3.045 159 T HA 0.058 4.411 4.350 0.005 0.000 0.239 159 T C 0.198 174.988 174.700 0.151 0.000 1.008 159 T CA -0.371 61.794 62.100 0.108 0.000 1.143 159 T CB -0.274 68.658 68.868 0.107 0.000 0.894 159 T HN 0.216 nan 8.240 nan 0.000 0.451 160 F N 5.086 125.061 119.950 0.042 0.000 2.635 160 F HA 0.152 4.681 4.527 0.004 0.000 0.379 160 F C 0.600 176.427 175.800 0.046 0.000 1.094 160 F CA -0.306 57.727 58.000 0.055 0.000 1.300 160 F CB 0.388 39.420 39.000 0.053 0.000 1.035 160 F HN 0.079 nan 8.300 nan 0.000 0.581 161 R N 5.931 126.142 120.500 -0.481 0.000 2.584 161 R HA 0.677 5.020 4.340 0.005 0.000 0.276 161 R C -2.393 173.573 176.300 -0.556 0.000 1.046 161 R CA -1.236 54.688 56.100 -0.292 0.000 0.906 161 R CB 1.434 31.671 30.300 -0.104 0.000 1.215 161 R HN 0.642 nan 8.270 nan 0.000 0.449 162 L N 2.290 123.374 121.223 -0.231 0.000 2.313 162 L HA 0.424 4.767 4.340 0.005 0.000 0.283 162 L C -0.311 176.550 176.870 -0.016 0.000 1.013 162 L CA 0.125 54.898 54.840 -0.112 0.000 0.816 162 L CB 1.740 43.868 42.059 0.116 0.000 1.236 162 L HN 0.836 nan 8.230 nan 0.000 0.419 163 D N 3.162 123.542 120.400 -0.033 0.000 2.469 163 D HA 0.187 4.830 4.640 0.005 0.000 0.240 163 D C 0.215 176.517 176.300 0.002 0.000 1.087 163 D CA 0.206 54.198 54.000 -0.013 0.000 0.876 163 D CB 1.108 41.889 40.800 -0.032 0.000 1.160 163 D HN 0.427 nan 8.370 nan 0.000 0.497 164 R N 0.519 121.020 120.500 0.002 0.000 2.888 164 R HA 0.396 4.739 4.340 0.005 0.000 0.264 164 R C -0.012 176.302 176.300 0.023 0.000 1.045 164 R CA -0.527 55.579 56.100 0.011 0.000 0.962 164 R CB 1.912 32.214 30.300 0.002 0.000 1.210 164 R HN -0.058 nan 8.270 nan 0.000 0.479 165 T N -1.432 113.138 114.554 0.027 0.000 2.810 165 T HA 0.601 4.954 4.350 0.005 0.000 0.277 165 T C 0.390 175.109 174.700 0.032 0.000 0.973 165 T CA -0.820 61.300 62.100 0.034 0.000 0.949 165 T CB 1.017 69.905 68.868 0.033 0.000 1.075 165 T HN 0.588 nan 8.240 nan 0.000 0.537 166 A N 1.709 124.551 122.820 0.038 0.000 2.340 166 A HA 0.563 4.886 4.320 0.005 0.000 0.268 166 A C -1.233 176.374 177.584 0.038 0.000 1.100 166 A CA -1.720 50.340 52.037 0.040 0.000 0.803 166 A CB 0.134 19.165 19.000 0.050 0.000 1.043 166 A HN 0.785 nan 8.150 nan 0.000 0.488 167 P HA -0.022 nan 4.420 nan 0.000 0.251 167 P C 1.129 178.444 177.300 0.026 0.000 1.223 167 P CA 1.178 64.300 63.100 0.036 0.000 0.796 167 P CB -0.017 31.707 31.700 0.041 0.000 1.068 168 T N -1.108 113.459 114.554 0.022 0.000 3.007 168 T HA -0.111 4.242 4.350 0.005 0.000 0.270 168 T C 1.739 176.444 174.700 0.009 0.000 1.107 168 T CA 0.781 62.891 62.100 0.016 0.000 1.118 168 T CB -1.306 67.570 68.868 0.014 0.000 0.889 168 T HN 0.081 nan 8.240 nan 0.000 0.506 169 L N -0.095 121.133 121.223 0.008 0.000 2.549 169 L HA 0.246 4.589 4.340 0.005 0.000 0.230 169 L C 1.321 178.185 176.870 -0.011 0.000 1.162 169 L CA 1.201 56.038 54.840 -0.005 0.000 0.834 169 L CB -1.005 41.053 42.059 -0.000 0.000 0.947 169 L HN 0.120 nan 8.230 nan 0.000 0.452 170 N N -0.092 118.609 118.700 0.001 0.000 2.235 170 N HA 0.014 4.757 4.740 0.005 0.000 0.209 170 N C 1.333 176.855 175.510 0.020 0.000 1.122 170 N CA 0.875 53.925 53.050 0.001 0.000 0.845 170 N CB 0.152 38.641 38.487 0.002 0.000 1.004 170 N HN 0.642 nan 8.380 nan 0.000 0.499 171 T N -1.309 113.261 114.554 0.025 0.000 2.833 171 T HA -0.043 4.309 4.350 0.005 0.000 0.269 171 T C 1.302 176.066 174.700 0.106 0.000 1.054 171 T CA 0.936 63.073 62.100 0.062 0.000 1.135 171 T CB -0.211 68.687 68.868 0.049 0.000 0.869 171 T HN 0.229 nan 8.240 nan 0.000 0.466 172 A N 0.749 123.587 122.820 0.030 0.000 2.745 172 A HA -0.127 4.196 4.320 0.005 0.000 0.296 172 A C 0.326 177.836 177.584 -0.123 0.000 1.500 172 A CA 0.612 52.645 52.037 -0.006 0.000 0.766 172 A CB -2.748 16.280 19.000 0.047 0.000 1.030 172 A HN 0.743 nan 8.150 nan 0.000 0.489 173 I N 0.440 120.894 120.570 -0.193 0.000 2.556 173 I HA 0.207 4.380 4.170 0.005 0.000 0.284 173 I C -1.730 174.087 176.117 -0.502 0.000 1.114 173 I CA -1.836 59.176 61.300 -0.480 0.000 1.418 173 I CB 0.565 38.441 38.000 -0.207 0.000 1.394 173 I HN 0.118 nan 8.210 nan 0.000 0.552 174 P HA 0.029 nan 4.420 nan 0.000 0.264 174 P C 0.804 177.935 177.300 -0.283 0.000 1.193 174 P CA 0.674 63.517 63.100 -0.429 0.000 0.763 174 P CB 0.604 32.059 31.700 -0.409 0.000 0.810 175 G N 2.072 110.733 108.800 -0.231 0.000 2.205 175 G HA2 -0.243 3.719 3.960 0.005 0.000 0.261 175 G HA3 -0.243 3.719 3.960 0.005 0.000 0.261 175 G C 0.216 175.030 174.900 -0.143 0.000 0.980 175 G CA 0.050 45.047 45.100 -0.171 0.000 0.632 175 G HN 0.636 nan 8.290 nan 0.000 0.533 176 D N 1.184 121.492 120.400 -0.154 0.000 2.348 176 D HA 0.387 5.030 4.640 0.005 0.000 0.253 176 D C -0.130 176.106 176.300 -0.107 0.000 1.161 176 D CA -1.511 52.418 54.000 -0.117 0.000 0.876 176 D CB 1.433 42.163 40.800 -0.117 0.000 1.160 176 D HN 0.204 nan 8.370 nan 0.000 0.459 177 P HA 0.012 nan 4.420 nan 0.000 0.236 177 P C 0.093 177.344 177.300 -0.082 0.000 1.177 177 P CA 0.078 63.131 63.100 -0.079 0.000 0.773 177 P CB 0.472 32.135 31.700 -0.061 0.000 0.878 178 R N 1.818 122.272 120.500 -0.078 0.000 2.570 178 R HA 0.035 4.378 4.340 0.005 0.000 0.277 178 R C 0.233 176.471 176.300 -0.104 0.000 1.039 178 R CA 0.207 56.260 56.100 -0.079 0.000 1.065 178 R CB -0.356 29.909 30.300 -0.059 0.000 0.964 178 R HN 0.127 nan 8.270 nan 0.000 0.428 179 D N 0.344 120.660 120.400 -0.140 0.000 2.746 179 D HA -0.150 4.492 4.640 0.005 0.000 0.236 179 D C -0.248 175.935 176.300 -0.195 0.000 1.129 179 D CA 1.673 55.562 54.000 -0.185 0.000 0.691 179 D CB -1.104 39.627 40.800 -0.115 0.000 1.077 179 D HN 0.740 nan 8.370 nan 0.000 0.432 180 T N -3.717 110.718 114.554 -0.198 0.000 2.930 180 T HA 0.749 5.102 4.350 0.005 0.000 0.290 180 T C 0.045 174.682 174.700 -0.106 0.000 1.052 180 T CA -0.432 61.595 62.100 -0.122 0.000 1.017 180 T CB 3.556 72.382 68.868 -0.071 0.000 1.137 180 T HN 0.053 nan 8.240 nan 0.000 0.511 181 T N -0.060 114.526 114.554 0.054 0.000 2.671 181 T HA 0.711 5.064 4.350 0.005 0.000 0.300 181 T C -0.943 173.918 174.700 0.269 0.000 1.238 181 T CA -0.199 61.993 62.100 0.153 0.000 1.020 181 T CB 1.319 70.325 68.868 0.230 0.000 1.503 181 T HN 1.223 nan 8.240 nan 0.000 0.497 182 T N 0.126 114.829 114.554 0.248 0.000 2.945 182 T HA 0.588 4.940 4.350 0.005 0.000 0.286 182 T C -2.145 172.669 174.700 0.189 0.000 1.025 182 T CA -1.750 60.513 62.100 0.273 0.000 1.039 182 T CB 1.332 70.304 68.868 0.172 0.000 1.068 182 T HN 0.266 nan 8.240 nan 0.000 0.497 183 P HA -0.065 nan 4.420 nan 0.000 0.215 183 P C 1.658 178.908 177.300 -0.084 0.000 1.153 183 P CA 0.354 63.362 63.100 -0.154 0.000 0.853 183 P CB -0.004 31.594 31.700 -0.170 0.000 0.788 184 L N -0.311 120.909 121.223 -0.005 0.000 2.027 184 L HA -0.067 4.276 4.340 0.005 0.000 0.206 184 L C 2.242 179.114 176.870 0.004 0.000 1.074 184 L CA 2.048 56.885 54.840 -0.005 0.000 0.745 184 L CB -1.606 40.461 42.059 0.015 0.000 0.898 184 L HN -0.123 nan 8.230 nan 0.000 0.433 185 A N -0.918 121.926 122.820 0.039 0.000 1.908 185 A HA -0.270 4.053 4.320 0.005 0.000 0.218 185 A C 2.318 179.931 177.584 0.049 0.000 1.181 185 A CA 2.294 54.363 52.037 0.053 0.000 0.627 185 A CB -0.689 18.368 19.000 0.095 0.000 0.818 185 A HN 0.522 nan 8.150 nan 0.000 0.445 186 M N -0.141 119.493 119.600 0.056 0.000 2.254 186 M HA 0.087 4.569 4.480 0.005 0.000 0.265 186 M C 2.117 178.405 176.300 -0.020 0.000 1.066 186 M CA 1.371 56.701 55.300 0.051 0.000 1.123 186 M CB -0.585 32.058 32.600 0.071 0.000 1.388 186 M HN 0.384 nan 8.290 nan 0.000 0.425 187 A N -0.559 122.223 122.820 -0.062 0.000 1.898 187 A HA -0.216 4.107 4.320 0.005 0.000 0.216 187 A C 2.053 179.603 177.584 -0.057 0.000 1.181 187 A CA 1.795 53.787 52.037 -0.076 0.000 0.620 187 A CB -0.732 18.214 19.000 -0.089 0.000 0.819 187 A HN 0.652 nan 8.150 nan 0.000 0.442 188 Q N -0.913 118.862 119.800 -0.040 0.000 2.050 188 Q HA -0.132 4.211 4.340 0.005 0.000 0.202 188 Q C 2.181 178.157 176.000 -0.040 0.000 0.980 188 Q CA 2.037 57.816 55.803 -0.039 0.000 0.840 188 Q CB -0.403 28.319 28.738 -0.027 0.000 0.898 188 Q HN 0.662 nan 8.270 nan 0.000 0.424 189 T N 1.253 115.788 114.554 -0.031 0.000 2.821 189 T HA -0.103 4.250 4.350 0.005 0.000 0.267 189 T C 1.721 176.403 174.700 -0.030 0.000 1.046 189 T CA 0.731 62.805 62.100 -0.043 0.000 1.139 189 T CB -0.188 68.649 68.868 -0.051 0.000 0.871 189 T HN 0.096 nan 8.240 nan 0.000 0.454 190 L N 1.557 122.769 121.223 -0.018 0.000 2.046 190 L HA 0.027 4.369 4.340 0.005 0.000 0.208 190 L C 2.341 179.191 176.870 -0.034 0.000 1.077 190 L CA 1.806 56.639 54.840 -0.012 0.000 0.747 190 L CB -0.516 41.533 42.059 -0.016 0.000 0.896 190 L HN 0.092 nan 8.230 nan 0.000 0.432 191 K N -0.772 119.593 120.400 -0.059 0.000 2.032 191 K HA -0.212 4.111 4.320 0.005 0.000 0.209 191 K C 1.946 178.517 176.600 -0.049 0.000 1.048 191 K CA 1.684 57.926 56.287 -0.076 0.000 0.927 191 K CB -0.130 32.319 32.500 -0.086 0.000 0.712 191 K HN 0.378 nan 8.250 nan 0.000 0.441 192 N N 1.033 119.708 118.700 -0.042 0.000 2.104 192 N HA -0.165 4.578 4.740 0.005 0.000 0.190 192 N C 1.904 177.408 175.510 -0.010 0.000 1.024 192 N CA 1.153 54.184 53.050 -0.033 0.000 0.853 192 N CB -0.253 38.205 38.487 -0.048 0.000 1.008 192 N HN 0.217 nan 8.380 nan 0.000 0.424 193 L N 0.354 121.579 121.223 0.003 0.000 2.056 193 L HA -0.134 4.208 4.340 0.005 0.000 0.207 193 L C 2.339 179.240 176.870 0.050 0.000 1.078 193 L CA 1.611 56.478 54.840 0.044 0.000 0.749 193 L CB -0.575 41.527 42.059 0.071 0.000 0.901 193 L HN 0.352 nan 8.230 nan 0.000 0.433 194 T N -4.180 110.396 114.554 0.037 0.000 3.040 194 T HA 0.135 4.488 4.350 0.005 0.000 0.252 194 T C 1.449 176.188 174.700 0.066 0.000 1.064 194 T CA 0.222 62.361 62.100 0.066 0.000 1.110 194 T CB 0.180 69.087 68.868 0.065 0.000 0.921 194 T HN 0.201 nan 8.240 nan 0.000 0.480 195 L N -0.195 121.038 121.223 0.016 0.000 3.039 195 L HA 0.543 4.886 4.340 0.005 0.000 0.269 195 L C 1.354 178.223 176.870 -0.002 0.000 1.169 195 L CA -0.211 54.635 54.840 0.010 0.000 0.986 195 L CB 0.754 42.783 42.059 -0.051 0.000 1.377 195 L HN 0.438 nan 8.230 nan 0.000 0.575 196 G N -0.380 108.417 108.800 -0.006 0.000 3.252 196 G HA2 0.247 4.210 3.960 0.005 0.000 0.181 196 G HA3 0.247 4.210 3.960 0.005 0.000 0.181 196 G C 0.189 175.086 174.900 -0.005 0.000 1.187 196 G CA -0.302 44.791 45.100 -0.012 0.000 0.886 196 G HN -0.110 nan 8.290 nan 0.000 0.615 197 K N 0.088 120.481 120.400 -0.012 0.000 2.432 197 K HA 0.157 4.479 4.320 0.005 0.000 0.196 197 K C 2.352 178.950 176.600 -0.003 0.000 1.038 197 K CA 0.757 57.038 56.287 -0.010 0.000 0.986 197 K CB 0.165 32.654 32.500 -0.019 0.000 0.782 197 K HN 0.308 nan 8.250 nan 0.000 0.485 198 A N 1.345 124.165 122.820 0.001 0.000 1.898 198 A HA -0.010 4.313 4.320 0.005 0.000 0.216 198 A C 1.027 178.650 177.584 0.065 0.000 1.181 198 A CA 0.960 53.005 52.037 0.014 0.000 0.620 198 A CB -0.098 18.910 19.000 0.014 0.000 0.819 198 A HN 0.133 nan 8.150 nan 0.000 0.442 199 L N -1.541 119.719 121.223 0.062 0.000 2.333 199 L HA 0.646 4.988 4.340 0.005 0.000 0.269 199 L C 0.496 177.383 176.870 0.029 0.000 1.010 199 L CA -0.985 53.894 54.840 0.065 0.000 0.818 199 L CB 1.796 43.894 42.059 0.064 0.000 1.306 199 L HN 0.246 nan 8.230 nan 0.000 0.430 200 A N 0.764 123.596 122.820 0.020 0.000 2.429 200 A HA 0.056 4.379 4.320 0.005 0.000 0.242 200 A C 1.047 178.625 177.584 -0.011 0.000 1.088 200 A CA 0.057 52.094 52.037 0.001 0.000 0.784 200 A CB 0.323 19.320 19.000 -0.004 0.000 1.038 200 A HN 0.867 nan 8.150 nan 0.000 0.501 201 E N 0.413 120.603 120.200 -0.017 0.000 2.058 201 E HA -0.142 4.211 4.350 0.005 0.000 0.194 201 E C 1.844 178.418 176.600 -0.044 0.000 0.997 201 E CA 2.581 58.967 56.400 -0.024 0.000 0.801 201 E CB -0.610 29.076 29.700 -0.024 0.000 0.746 201 E HN 0.719 nan 8.360 nan 0.000 0.450 202 T N 0.424 114.947 114.554 -0.052 0.000 2.788 202 T HA -0.155 4.198 4.350 0.005 0.000 0.268 202 T C 1.714 176.351 174.700 -0.105 0.000 1.044 202 T CA 1.528 63.582 62.100 -0.077 0.000 1.139 202 T CB -0.237 68.588 68.868 -0.073 0.000 0.867 202 T HN 0.178 nan 8.240 nan 0.000 0.454 203 Q N 0.639 120.389 119.800 -0.085 0.000 2.046 203 Q HA 0.057 4.399 4.340 0.005 0.000 0.200 203 Q C 2.379 178.322 176.000 -0.095 0.000 0.975 203 Q CA 1.140 56.884 55.803 -0.098 0.000 0.836 203 Q CB -0.260 28.450 28.738 -0.047 0.000 0.896 203 Q HN 0.360 nan 8.270 nan 0.000 0.428 204 R N 0.096 120.568 120.500 -0.047 0.000 2.083 204 R HA -0.169 4.174 4.340 0.005 0.000 0.237 204 R C 2.009 178.280 176.300 -0.049 0.000 1.137 204 R CA 1.545 57.633 56.100 -0.020 0.000 0.951 204 R CB -0.367 29.935 30.300 0.004 0.000 0.851 204 R HN 0.306 nan 8.270 nan 0.000 0.434 205 A N 0.501 123.274 122.820 -0.078 0.000 1.933 205 A HA -0.233 4.090 4.320 0.005 0.000 0.218 205 A C 2.053 179.525 177.584 -0.187 0.000 1.175 205 A CA 1.604 53.579 52.037 -0.103 0.000 0.628 205 A CB -0.531 18.408 19.000 -0.102 0.000 0.814 205 A HN 0.464 nan 8.150 nan 0.000 0.444 206 Q N -0.514 119.116 119.800 -0.283 0.000 2.084 206 Q HA -0.132 4.211 4.340 0.005 0.000 0.202 206 Q C 1.853 177.476 176.000 -0.628 0.000 0.978 206 Q CA 1.784 57.253 55.803 -0.557 0.000 0.844 206 Q CB -0.551 27.775 28.738 -0.687 0.000 0.898 206 Q HN 0.502 nan 8.270 nan 0.000 0.426 207 L N -0.542 120.493 121.223 -0.312 0.000 2.012 207 L HA -0.122 4.221 4.340 0.005 0.000 0.210 207 L C 2.123 179.036 176.870 0.071 0.000 1.073 207 L CA 1.620 56.449 54.840 -0.020 0.000 0.748 207 L CB -0.785 41.321 42.059 0.079 0.000 0.891 207 L HN 0.172 nan 8.230 nan 0.000 0.431 208 V N -0.715 119.217 119.914 0.031 0.000 2.343 208 V HA -0.309 3.814 4.120 0.005 0.000 0.247 208 V C 2.484 178.604 176.094 0.043 0.000 1.051 208 V CA 2.203 64.563 62.300 0.100 0.000 1.036 208 V CB -1.035 30.851 31.823 0.106 0.000 0.654 208 V HN 0.559 nan 8.190 nan 0.000 0.451 209 T N -1.192 113.323 114.554 -0.065 0.000 2.684 209 T HA -0.231 4.122 4.350 0.005 0.000 0.267 209 T C 1.573 176.331 174.700 0.098 0.000 1.036 209 T CA 1.801 63.866 62.100 -0.060 0.000 1.148 209 T CB -0.338 68.431 68.868 -0.165 0.000 0.863 209 T HN 0.505 nan 8.240 nan 0.000 0.436 210 W N 1.339 122.651 121.300 0.021 0.000 2.335 210 W HA 0.055 4.718 4.660 0.004 0.000 0.311 210 W C 2.173 178.711 176.519 0.031 0.000 1.213 210 W CA 0.306 57.667 57.345 0.026 0.000 1.274 210 W CB -1.420 28.059 29.460 0.033 0.000 1.148 210 W HN 0.283 nan 8.180 nan 0.000 0.498 211 L N 0.129 121.528 121.223 0.295 0.000 2.046 211 L HA -0.212 4.130 4.340 0.005 0.000 0.208 211 L C 2.404 179.372 176.870 0.164 0.000 1.077 211 L CA 1.417 56.381 54.840 0.206 0.000 0.747 211 L CB -0.836 41.351 42.059 0.213 0.000 0.896 211 L HN -0.082 nan 8.230 nan 0.000 0.432 212 K N -0.098 120.390 120.400 0.147 0.000 2.147 212 K HA -0.094 4.229 4.320 0.005 0.000 0.205 212 K C 1.790 178.432 176.600 0.071 0.000 1.049 212 K CA 1.181 57.526 56.287 0.097 0.000 0.936 212 K CB -0.310 32.193 32.500 0.005 0.000 0.722 212 K HN 0.381 nan 8.250 nan 0.000 0.446 213 G N 1.091 109.941 108.800 0.082 0.000 3.181 213 G HA2 -0.105 3.858 3.960 0.005 0.000 0.219 213 G HA3 -0.105 3.858 3.960 0.005 0.000 0.219 213 G C 0.124 175.023 174.900 -0.001 0.000 1.182 213 G CA -0.410 44.722 45.100 0.054 0.000 0.791 213 G HN 0.165 nan 8.290 nan 0.000 0.537 214 N N 0.955 119.658 118.700 0.006 0.000 2.356 214 N HA 0.026 4.769 4.740 0.005 0.000 0.252 214 N C 1.674 177.121 175.510 -0.105 0.000 1.241 214 N CA 1.027 54.041 53.050 -0.060 0.000 0.861 214 N CB 1.065 39.550 38.487 -0.003 0.000 1.075 214 N HN 0.061 nan 8.380 nan 0.000 0.461 215 T N -1.929 112.493 114.554 -0.221 0.000 3.022 215 T HA -0.002 4.351 4.350 0.005 0.000 0.250 215 T C 1.301 175.948 174.700 -0.088 0.000 1.060 215 T CA 0.738 62.729 62.100 -0.182 0.000 1.013 215 T CB -0.462 68.210 68.868 -0.327 0.000 0.982 215 T HN 0.552 nan 8.240 nan 0.000 0.508 216 T N -1.910 112.600 114.554 -0.072 0.000 3.086 216 T HA 0.364 4.717 4.350 0.005 0.000 0.250 216 T C 1.716 176.414 174.700 -0.003 0.000 1.074 216 T CA 0.341 62.428 62.100 -0.023 0.000 0.988 216 T CB -0.046 68.810 68.868 -0.020 0.000 0.988 216 T HN 0.380 nan 8.240 nan 0.000 0.530 217 G N 0.395 109.196 108.800 0.002 0.000 3.393 217 G HA2 0.256 4.219 3.960 0.005 0.000 0.255 217 G HA3 0.256 4.219 3.960 0.005 0.000 0.255 217 G C 1.245 176.157 174.900 0.021 0.000 1.097 217 G CA 0.024 45.135 45.100 0.018 0.000 0.780 217 G HN 0.450 nan 8.290 nan 0.000 0.540 218 S N 1.061 116.770 115.700 0.016 0.000 2.383 218 S HA -0.084 4.389 4.470 0.005 0.000 0.229 218 S C 2.464 177.072 174.600 0.013 0.000 1.030 218 S CA 1.232 59.442 58.200 0.018 0.000 1.002 218 S CB -0.018 63.191 63.200 0.016 0.000 0.829 218 S HN 0.525 nan 8.310 nan 0.000 0.467 219 A N 0.450 123.276 122.820 0.010 0.000 2.275 219 A HA 0.393 4.716 4.320 0.005 0.000 0.212 219 A C 1.580 179.164 177.584 -0.000 0.000 1.201 219 A CA 0.045 52.084 52.037 0.003 0.000 0.843 219 A CB 0.014 19.015 19.000 0.003 0.000 0.873 219 A HN 0.348 nan 8.150 nan 0.000 0.492 220 S N -0.668 115.037 115.700 0.008 0.000 3.997 220 S HA 0.320 4.793 4.470 0.005 0.000 0.204 220 S C 1.504 176.110 174.600 0.010 0.000 1.001 220 S CA -0.046 58.159 58.200 0.009 0.000 1.662 220 S CB -0.416 62.798 63.200 0.023 0.000 0.765 220 S HN 0.311 nan 8.310 nan 0.000 0.681 221 I N 1.717 122.300 120.570 0.022 0.000 2.194 221 I HA -0.259 3.914 4.170 0.005 0.000 0.246 221 I C 2.653 178.792 176.117 0.037 0.000 1.093 221 I CA 1.428 62.745 61.300 0.027 0.000 1.355 221 I CB -0.356 37.667 38.000 0.038 0.000 1.046 221 I HN 0.351 nan 8.210 nan 0.000 0.413 222 R N 0.527 121.054 120.500 0.045 0.000 2.117 222 R HA -0.181 4.162 4.340 0.005 0.000 0.243 222 R C 2.313 178.624 176.300 0.017 0.000 1.143 222 R CA 1.540 57.670 56.100 0.052 0.000 0.968 222 R CB -0.481 29.851 30.300 0.054 0.000 0.863 222 R HN 0.404 nan 8.270 nan 0.000 0.444 223 A N 0.213 123.035 122.820 0.003 0.000 2.121 223 A HA -0.006 4.317 4.320 0.005 0.000 0.218 223 A C 1.989 179.552 177.584 -0.034 0.000 1.154 223 A CA 1.363 53.391 52.037 -0.016 0.000 0.679 223 A CB -0.317 18.674 19.000 -0.015 0.000 0.795 223 A HN 0.450 nan 8.150 nan 0.000 0.458 224 G N -1.043 107.739 108.800 -0.030 0.000 3.042 224 G HA2 0.434 4.396 3.960 0.005 0.000 0.212 224 G HA3 0.434 4.396 3.960 0.005 0.000 0.212 224 G C 0.290 175.144 174.900 -0.077 0.000 1.166 224 G CA -0.128 44.945 45.100 -0.045 0.000 0.767 224 G HN 0.351 nan 8.290 nan 0.000 0.546 225 L N -0.157 121.005 121.223 -0.100 0.000 2.323 225 L HA 0.439 4.782 4.340 0.005 0.000 0.265 225 L C -2.323 174.343 176.870 -0.340 0.000 1.012 225 L CA -2.412 52.288 54.840 -0.233 0.000 0.820 225 L CB 1.962 43.991 42.059 -0.050 0.000 1.334 225 L HN -0.221 nan 8.230 nan 0.000 0.427 226 P HA 0.019 nan 4.420 nan 0.000 0.264 226 P C -0.105 177.032 177.300 -0.271 0.000 1.183 226 P CA 0.143 62.909 63.100 -0.558 0.000 0.763 226 P CB 0.487 31.586 31.700 -1.002 0.000 0.807 227 K N 1.119 121.440 120.400 -0.132 0.000 2.209 227 K HA -0.108 4.215 4.320 0.005 0.000 0.204 227 K C 1.558 178.179 176.600 0.036 0.000 1.048 227 K CA 1.789 58.057 56.287 -0.032 0.000 0.940 227 K CB -0.175 32.310 32.500 -0.024 0.000 0.729 227 K HN 0.525 nan 8.250 nan 0.000 0.451 228 S N -0.797 114.936 115.700 0.054 0.000 2.556 228 S HA 0.048 4.520 4.470 0.005 0.000 0.216 228 S C -0.062 174.712 174.600 0.290 0.000 0.970 228 S CA -0.742 57.539 58.200 0.135 0.000 0.912 228 S CB -0.061 63.208 63.200 0.116 0.000 0.790 228 S HN 0.150 nan 8.310 nan 0.000 0.504 229 W N 2.438 123.775 121.300 0.060 0.000 2.216 229 W HA 0.425 5.086 4.660 0.002 0.000 0.326 229 W C 0.040 176.621 176.519 0.104 0.000 1.319 229 W CA -1.749 55.650 57.345 0.089 0.000 1.213 229 W CB 0.264 29.778 29.460 0.090 0.000 1.171 229 W HN -0.122 nan 8.180 nan 0.000 0.557 230 V N 5.135 125.232 119.914 0.305 0.000 2.555 230 V HA 0.305 4.427 4.120 0.005 0.000 0.286 230 V C 0.115 176.447 176.094 0.396 0.000 1.044 230 V CA -0.524 61.916 62.300 0.234 0.000 1.026 230 V CB 0.701 32.558 31.823 0.057 0.000 0.981 230 V HN 0.238 nan 8.190 nan 0.000 0.480 231 V N 3.417 123.530 119.914 0.332 0.000 2.760 231 V HA 0.789 4.912 4.120 0.005 0.000 0.309 231 V C 0.331 176.623 176.094 0.330 0.000 1.077 231 V CA -0.423 62.091 62.300 0.357 0.000 0.910 231 V CB 2.151 34.117 31.823 0.237 0.000 1.008 231 V HN 0.961 nan 8.190 nan 0.000 0.424 232 G N 2.582 111.626 108.800 0.405 0.000 2.461 232 G HA2 0.772 4.735 3.960 0.005 0.000 0.323 232 G HA3 0.772 4.735 3.960 0.005 0.000 0.323 232 G C -1.434 173.571 174.900 0.175 0.000 1.229 232 G CA -0.272 44.999 45.100 0.286 0.000 0.941 232 G HN 0.788 nan 8.290 nan 0.000 0.477 233 D N 0.147 120.626 120.400 0.131 0.000 2.599 233 D HA 0.542 5.185 4.640 0.005 0.000 0.252 233 D C -1.382 174.970 176.300 0.087 0.000 1.232 233 D CA -0.866 53.191 54.000 0.095 0.000 0.819 233 D CB 2.569 43.416 40.800 0.078 0.000 1.401 233 D HN 0.314 nan 8.370 nan 0.000 0.429 234 K N 0.465 120.915 120.400 0.083 0.000 2.507 234 K HA 0.437 4.760 4.320 0.005 0.000 0.251 234 K C -0.734 175.915 176.600 0.082 0.000 0.943 234 K CA -0.328 56.007 56.287 0.079 0.000 0.794 234 K CB 1.588 34.145 32.500 0.096 0.000 1.188 234 K HN 0.597 nan 8.250 nan 0.000 0.428 235 T N -0.135 114.455 114.554 0.060 0.000 2.881 235 T HA 0.859 5.211 4.350 0.005 0.000 0.278 235 T C 0.323 175.055 174.700 0.054 0.000 0.982 235 T CA -0.624 61.511 62.100 0.059 0.000 0.989 235 T CB 1.558 70.444 68.868 0.029 0.000 1.058 235 T HN 0.598 nan 8.240 nan 0.000 0.529 236 G N -0.276 108.552 108.800 0.047 0.000 2.720 236 G HA2 0.589 4.552 3.960 0.005 0.000 0.295 236 G HA3 0.589 4.552 3.960 0.005 0.000 0.295 236 G C -1.140 173.764 174.900 0.005 0.000 1.437 236 G CA -0.686 44.423 45.100 0.016 0.000 0.886 236 G HN 1.279 nan 8.290 nan 0.000 0.509 237 S N -0.689 115.001 115.700 -0.017 0.000 2.536 237 S HA 0.934 5.406 4.470 0.005 0.000 0.271 237 S C -0.180 174.412 174.600 -0.013 0.000 1.134 237 S CA -0.131 58.064 58.200 -0.008 0.000 0.897 237 S CB 1.963 65.151 63.200 -0.021 0.000 1.094 237 S HN 2.038 nan 8.310 nan 0.000 0.473 241 Y N 0.442 120.724 120.300 -0.029 0.000 3.825 241 Y HA -0.117 4.436 4.550 0.004 0.000 0.221 241 Y C 1.277 177.149 175.900 -0.046 0.000 1.195 241 Y CA 1.358 59.432 58.100 -0.044 0.000 1.699 241 Y CB -1.778 36.644 38.460 -0.062 0.000 1.531 241 Y HN 0.798 nan 8.280 nan 0.000 0.640 242 G N -0.027 108.790 108.800 0.028 0.000 2.321 242 G HA2 -0.326 3.637 3.960 0.005 0.000 0.287 242 G HA3 -0.326 3.637 3.960 0.005 0.000 0.287 242 G C 0.201 175.153 174.900 0.087 0.000 1.018 242 G CA 0.582 45.716 45.100 0.057 0.000 0.855 242 G HN 0.564 nan 8.290 nan 0.000 0.507 243 T N 1.310 115.909 114.554 0.075 0.000 2.779 243 T HA 0.500 4.853 4.350 0.005 0.000 0.296 243 T C 0.389 175.144 174.700 0.091 0.000 0.938 243 T CA 0.833 62.974 62.100 0.069 0.000 1.119 243 T CB 1.044 69.939 68.868 0.045 0.000 0.891 243 T HN 0.315 nan 8.240 nan 0.000 0.526 244 T N 5.241 119.890 114.554 0.159 0.000 2.965 244 T HA 0.461 4.814 4.350 0.005 0.000 0.306 244 T C -0.516 174.289 174.700 0.176 0.000 0.991 244 T CA -0.961 61.238 62.100 0.166 0.000 1.001 244 T CB 0.798 69.804 68.868 0.230 0.000 0.984 244 T HN 0.398 nan 8.240 nan 0.000 0.446 245 N N 1.962 120.738 118.700 0.126 0.000 2.321 245 N HA 0.745 5.487 4.740 0.005 0.000 0.290 245 N C -1.563 174.054 175.510 0.179 0.000 1.212 245 N CA -0.662 52.508 53.050 0.201 0.000 0.767 245 N CB 2.377 40.930 38.487 0.109 0.000 1.494 245 N HN 0.606 nan 8.380 nan 0.000 0.479 246 D N 0.288 120.811 120.400 0.206 0.000 2.886 246 D HA 0.447 5.089 4.640 0.005 0.000 0.216 246 D C -1.245 175.105 176.300 0.083 0.000 1.256 246 D CA -0.485 53.588 54.000 0.123 0.000 0.844 246 D CB 1.426 42.269 40.800 0.072 0.000 1.669 246 D HN 0.485 nan 8.370 nan 0.000 0.513 247 I N -0.119 120.494 120.570 0.073 0.000 2.498 247 I HA 0.980 5.152 4.170 0.005 0.000 0.290 247 I C -1.194 174.936 176.117 0.022 0.000 1.032 247 I CA -0.785 60.524 61.300 0.014 0.000 1.073 247 I CB 1.941 39.961 38.000 0.033 0.000 1.251 247 I HN 0.413 nan 8.210 nan 0.000 0.426 248 A N 5.033 127.844 122.820 -0.015 0.000 2.539 248 A HA 0.763 5.086 4.320 0.005 0.000 0.296 248 A C -1.574 175.961 177.584 -0.081 0.000 1.073 248 A CA -0.710 51.322 52.037 -0.007 0.000 0.700 248 A CB 2.130 21.139 19.000 0.015 0.000 1.296 248 A HN 0.861 nan 8.150 nan 0.000 0.405 249 V N 2.762 122.608 119.914 -0.113 0.000 2.459 249 V HA 0.759 4.882 4.120 0.005 0.000 0.295 249 V C -1.058 174.794 176.094 -0.403 0.000 1.029 249 V CA -0.589 61.487 62.300 -0.373 0.000 0.874 249 V CB 1.009 32.525 31.823 -0.511 0.000 0.985 249 V HN 0.670 nan 8.190 nan 0.000 0.438 250 I N 6.726 126.994 120.570 -0.504 0.000 2.466 250 I HA 0.437 4.610 4.170 0.005 0.000 0.289 250 I C -0.875 174.985 176.117 -0.428 0.000 1.026 250 I CA -0.376 60.781 61.300 -0.238 0.000 1.078 250 I CB 2.002 39.940 38.000 -0.104 0.000 1.249 250 I HN 0.550 nan 8.210 nan 0.000 0.429 251 W N 7.278 128.458 121.300 -0.200 0.000 2.347 251 W HA 0.344 5.007 4.660 0.006 0.000 0.321 251 W C -2.517 173.707 176.519 -0.492 0.000 0.971 251 W CA -1.568 55.615 57.345 -0.269 0.000 1.508 251 W CB 1.256 30.628 29.460 -0.147 0.000 1.299 251 W HN 0.175 nan 8.180 nan 0.000 0.399 255 N N -0.532 118.199 118.700 0.051 0.000 2.305 255 N HA 0.290 5.033 4.740 0.005 0.000 0.248 255 N C -1.031 174.326 175.510 -0.255 0.000 1.290 255 N CA -0.154 52.864 53.050 -0.052 0.000 0.873 255 N CB 0.869 39.334 38.487 -0.037 0.000 1.261 255 N HN 0.033 nan 8.380 nan 0.000 0.504 256 H N -0.349 118.669 119.070 -0.087 0.000 3.016 256 H HA 0.634 5.192 4.556 0.004 0.000 0.362 256 H C -0.656 174.581 175.328 -0.153 0.000 1.233 256 H CA -0.887 55.097 56.048 -0.107 0.000 1.124 256 H CB 1.275 30.963 29.762 -0.124 0.000 1.850 256 H HN 0.078 nan 8.280 nan 0.000 0.549 257 A N 2.044 124.851 122.820 -0.022 0.000 2.448 257 A HA 0.331 4.654 4.320 0.005 0.000 0.239 257 A C -2.244 175.209 177.584 -0.219 0.000 1.080 257 A CA -0.932 51.045 52.037 -0.100 0.000 0.779 257 A CB -0.482 18.461 19.000 -0.094 0.000 1.026 257 A HN 0.465 nan 8.150 nan 0.000 0.499 258 P HA 0.297 nan 4.420 nan 0.000 0.269 258 P C -0.924 176.110 177.300 -0.444 0.000 1.215 258 P CA 0.226 63.040 63.100 -0.477 0.000 0.780 258 P CB 0.341 31.649 31.700 -0.654 0.000 0.898 259 L N 1.144 122.076 121.223 -0.485 0.000 2.346 259 L HA 0.568 4.911 4.340 0.005 0.000 0.274 259 L C -0.477 176.185 176.870 -0.346 0.000 1.007 259 L CA -1.124 53.475 54.840 -0.402 0.000 0.818 259 L CB 1.922 43.746 42.059 -0.393 0.000 1.284 259 L HN 0.023 nan 8.230 nan 0.000 0.424 260 V N 3.623 123.381 119.914 -0.260 0.000 2.448 260 V HA 0.503 4.626 4.120 0.005 0.000 0.295 260 V C -0.635 175.371 176.094 -0.147 0.000 1.025 260 V CA -0.519 61.656 62.300 -0.208 0.000 0.859 260 V CB 2.057 33.771 31.823 -0.182 0.000 0.988 260 V HN 0.451 nan 8.190 nan 0.000 0.431 261 L N 6.330 127.480 121.223 -0.121 0.000 2.409 261 L HA 0.747 5.090 4.340 0.005 0.000 0.272 261 L C -0.866 175.937 176.870 -0.111 0.000 0.980 261 L CA -0.154 54.630 54.840 -0.092 0.000 0.826 261 L CB 2.099 44.127 42.059 -0.051 0.000 1.268 261 L HN 0.416 nan 8.230 nan 0.000 0.407 262 V N 3.341 123.159 119.914 -0.161 0.000 2.417 262 V HA 0.677 4.800 4.120 0.005 0.000 0.291 262 V C -0.152 175.778 176.094 -0.273 0.000 1.024 262 V CA -0.241 61.888 62.300 -0.284 0.000 0.861 262 V CB 1.910 33.464 31.823 -0.448 0.000 0.985 262 V HN 0.862 nan 8.190 nan 0.000 0.436 263 T N 2.067 116.492 114.554 -0.215 0.000 2.864 263 T HA 0.634 4.987 4.350 0.005 0.000 0.299 263 T C -0.997 173.718 174.700 0.024 0.000 1.011 263 T CA -0.505 61.531 62.100 -0.106 0.000 0.975 263 T CB 0.456 69.308 68.868 -0.026 0.000 0.962 263 T HN 0.434 nan 8.240 nan 0.000 0.448 264 Y N 2.390 122.556 120.300 -0.225 0.000 2.429 264 Y HA 0.710 5.263 4.550 0.005 0.000 0.342 264 Y C -0.773 175.048 175.900 -0.133 0.000 1.004 264 Y CA -1.680 56.231 58.100 -0.314 0.000 1.075 264 Y CB 2.147 40.114 38.460 -0.822 0.000 1.214 264 Y HN 0.724 nan 8.280 nan 0.000 0.455 265 F N 1.839 121.827 119.950 0.063 0.000 2.596 265 F HA 0.537 5.066 4.527 0.004 0.000 0.311 265 F C -0.928 174.996 175.800 0.207 0.000 1.116 265 F CA -0.376 57.719 58.000 0.158 0.000 0.957 265 F CB 2.159 41.219 39.000 0.100 0.000 1.250 265 F HN 0.360 nan 8.300 nan 0.000 0.444 266 T N 4.352 118.607 114.554 -0.498 0.000 2.868 266 T HA 0.564 4.917 4.350 0.005 0.000 0.306 266 T C -1.621 172.770 174.700 -0.514 0.000 1.224 266 T CA -0.356 61.533 62.100 -0.352 0.000 1.012 266 T CB 1.830 70.674 68.868 -0.040 0.000 1.221 266 T HN 0.757 nan 8.240 nan 0.000 0.499 267 Q N 1.761 121.417 119.800 -0.239 0.000 2.458 267 Q HA 0.437 4.780 4.340 0.005 0.000 0.282 267 Q C -1.812 174.211 176.000 0.039 0.000 1.106 267 Q CA -2.186 53.531 55.803 -0.143 0.000 0.814 267 Q CB 2.409 31.099 28.738 -0.079 0.000 1.425 267 Q HN 0.361 nan 8.270 nan 0.000 0.437 268 P HA -0.104 nan 4.420 nan 0.000 0.227 268 P C -0.350 177.083 177.300 0.223 0.000 1.161 268 P CA 1.042 64.203 63.100 0.101 0.000 0.788 268 P CB 0.391 32.116 31.700 0.042 0.000 0.822 269 E N 0.624 120.901 120.200 0.129 0.000 2.179 269 E HA 0.101 4.454 4.350 0.005 0.000 0.275 269 E C 0.636 177.068 176.600 -0.280 0.000 0.945 269 E CA -0.704 55.700 56.400 0.006 0.000 0.792 269 E CB 1.806 31.497 29.700 -0.015 0.000 1.125 269 E HN -0.015 nan 8.360 nan 0.000 0.397 270 Q N 2.732 122.157 119.800 -0.625 0.000 2.152 270 Q HA -0.164 4.179 4.340 0.005 0.000 0.206 270 Q C 0.645 176.289 176.000 -0.593 0.000 0.985 270 Q CA 1.657 56.727 55.803 -1.221 0.000 0.863 270 Q CB 0.169 28.422 28.738 -0.808 0.000 0.904 270 Q HN 0.469 nan 8.270 nan 0.000 0.422 271 K N -0.064 120.153 120.400 -0.305 0.000 2.493 271 K HA 0.308 4.631 4.320 0.005 0.000 0.207 271 K C -0.428 176.110 176.600 -0.104 0.000 1.033 271 K CA -0.149 56.035 56.287 -0.171 0.000 1.161 271 K CB 0.863 33.294 32.500 -0.116 0.000 0.873 271 K HN 0.157 nan 8.250 nan 0.000 0.491 272 A N 2.613 125.372 122.820 -0.102 0.000 2.520 272 A HA -0.038 4.285 4.320 0.005 0.000 0.235 272 A C 0.338 177.921 177.584 -0.002 0.000 1.065 272 A CA -0.151 51.870 52.037 -0.028 0.000 0.764 272 A CB -0.028 18.972 19.000 0.000 0.000 1.002 272 A HN 0.502 nan 8.150 nan 0.000 0.502 273 E N 2.381 122.596 120.200 0.025 0.000 2.398 273 E HA 0.134 4.487 4.350 0.005 0.000 0.263 273 E C -0.391 176.253 176.600 0.073 0.000 1.046 273 E CA -0.338 56.084 56.400 0.037 0.000 0.908 273 E CB 0.221 29.942 29.700 0.036 0.000 0.963 273 E HN 0.657 nan 8.360 nan 0.000 0.431 274 N N 1.421 120.160 118.700 0.064 0.000 2.444 274 N HA 0.139 4.882 4.740 0.005 0.000 0.255 274 N C -0.478 175.092 175.510 0.100 0.000 1.255 274 N CA -0.280 52.827 53.050 0.095 0.000 0.933 274 N CB 0.610 39.133 38.487 0.061 0.000 1.143 274 N HN 0.348 nan 8.380 nan 0.000 0.453 275 R N 1.630 122.208 120.500 0.130 0.000 2.653 275 R HA 0.224 4.566 4.340 0.005 0.000 0.269 275 R C -0.200 176.089 176.300 -0.019 0.000 1.603 275 R CA -0.355 55.775 56.100 0.051 0.000 1.671 275 R CB -0.229 30.098 30.300 0.044 0.000 1.300 275 R HN 0.617 nan 8.270 nan 0.000 0.668 276 N N 1.300 119.999 118.700 -0.001 0.000 2.289 276 N HA -0.165 4.578 4.740 0.005 0.000 0.184 276 N C 1.028 176.507 175.510 -0.052 0.000 1.016 276 N CA 1.469 54.511 53.050 -0.013 0.000 0.872 276 N CB 0.322 38.811 38.487 0.002 0.000 0.973 276 N HN 0.507 nan 8.380 nan 0.000 0.433 277 D N 1.347 121.708 120.400 -0.066 0.000 2.178 277 D HA -0.153 4.490 4.640 0.005 0.000 0.201 277 D C 1.787 178.008 176.300 -0.132 0.000 0.980 277 D CA 0.600 54.551 54.000 -0.081 0.000 0.842 277 D CB -0.315 40.444 40.800 -0.069 0.000 0.948 277 D HN 0.150 nan 8.370 nan 0.000 0.472 278 I N 1.042 121.481 120.570 -0.219 0.000 2.315 278 I HA -0.164 4.009 4.170 0.005 0.000 0.248 278 I C 2.681 178.662 176.117 -0.227 0.000 1.117 278 I CA 0.528 61.631 61.300 -0.327 0.000 1.404 278 I CB -0.779 36.776 38.000 -0.740 0.000 1.071 278 I HN 0.086 nan 8.210 nan 0.000 0.419 279 L N 0.592 121.721 121.223 -0.156 0.000 2.056 279 L HA -0.150 4.193 4.340 0.005 0.000 0.207 279 L C 2.860 179.695 176.870 -0.058 0.000 1.078 279 L CA 1.335 56.130 54.840 -0.075 0.000 0.749 279 L CB -0.904 41.144 42.059 -0.019 0.000 0.901 279 L HN 0.157 nan 8.230 nan 0.000 0.433 280 A N 0.428 123.213 122.820 -0.057 0.000 1.883 280 A HA -0.188 4.135 4.320 0.005 0.000 0.217 280 A C 2.570 180.120 177.584 -0.056 0.000 1.186 280 A CA 1.912 53.922 52.037 -0.045 0.000 0.624 280 A CB -0.725 18.249 19.000 -0.043 0.000 0.822 280 A HN 0.404 nan 8.150 nan 0.000 0.444 281 A N -0.251 122.520 122.820 -0.081 0.000 1.902 281 A HA 0.157 4.480 4.320 0.005 0.000 0.217 281 A C 2.507 180.040 177.584 -0.084 0.000 1.181 281 A CA 2.140 54.125 52.037 -0.087 0.000 0.623 281 A CB -1.002 17.932 19.000 -0.109 0.000 0.818 281 A HN 1.074 nan 8.150 nan 0.000 0.443 282 A N -0.137 122.628 122.820 -0.093 0.000 1.902 282 A HA 0.173 4.495 4.320 0.005 0.000 0.217 282 A C 2.513 180.074 177.584 -0.038 0.000 1.181 282 A CA 2.057 54.045 52.037 -0.082 0.000 0.623 282 A CB -1.033 17.917 19.000 -0.084 0.000 0.818 282 A HN 1.056 nan 8.150 nan 0.000 0.443 283 A N -0.170 122.637 122.820 -0.021 0.000 1.908 283 A HA -0.202 4.121 4.320 0.005 0.000 0.218 283 A C 2.146 179.747 177.584 0.029 0.000 1.181 283 A CA 2.093 54.140 52.037 0.017 0.000 0.627 283 A CB -0.493 18.519 19.000 0.020 0.000 0.818 283 A HN 0.559 nan 8.150 nan 0.000 0.445 284 K N -0.365 120.032 120.400 -0.006 0.000 2.057 284 K HA -0.110 4.213 4.320 0.005 0.000 0.207 284 K C 1.843 178.449 176.600 0.011 0.000 1.049 284 K CA 1.617 57.899 56.287 -0.007 0.000 0.931 284 K CB -0.330 32.149 32.500 -0.035 0.000 0.714 284 K HN 0.511 nan 8.250 nan 0.000 0.440 285 I N 0.972 121.529 120.570 -0.021 0.000 2.163 285 I HA -0.268 3.904 4.170 0.005 0.000 0.243 285 I C 2.195 178.321 176.117 0.014 0.000 1.085 285 I CA 1.419 62.697 61.300 -0.036 0.000 1.347 285 I CB -0.221 37.734 38.000 -0.075 0.000 1.044 285 I HN 0.140 nan 8.210 nan 0.000 0.408 286 V N -2.381 117.562 119.914 0.048 0.000 3.129 286 V HA -0.027 4.096 4.120 0.005 0.000 0.259 286 V C 1.953 178.178 176.094 0.219 0.000 1.116 286 V CA 1.467 63.830 62.300 0.105 0.000 1.127 286 V CB -1.036 30.849 31.823 0.102 0.000 0.742 286 V HN 0.557 nan 8.190 nan 0.000 0.474 287 T N -3.008 111.684 114.554 0.230 0.000 3.069 287 T HA 0.182 4.535 4.350 0.005 0.000 0.252 287 T C 0.684 175.495 174.700 0.185 0.000 1.053 287 T CA 0.069 62.423 62.100 0.425 0.000 0.964 287 T CB -0.899 68.235 68.868 0.442 0.000 1.005 287 T HN 0.653 nan 8.240 nan 0.000 0.532 288 H N 0.954 119.985 119.070 -0.065 0.000 3.094 288 H HA 0.401 4.959 4.556 0.002 0.000 0.320 288 H C 1.631 176.779 175.328 -0.301 0.000 1.000 288 H CA 1.750 57.712 56.048 -0.143 0.000 1.413 288 H CB -0.166 29.518 29.762 -0.129 0.000 1.405 288 H HN 0.373 nan 8.280 nan 0.000 0.586 289 G N 3.599 111.996 108.800 -0.671 0.000 2.336 289 G HA2 -0.307 3.656 3.960 0.005 0.000 0.233 289 G HA3 -0.307 3.656 3.960 0.005 0.000 0.233 289 G C 0.454 175.159 174.900 -0.324 0.000 1.053 289 G CA 0.187 44.977 45.100 -0.516 0.000 0.625 289 G HN 0.584 nan 8.290 nan 0.000 0.511 290 F N 0.000 119.882 119.950 -0.114 0.000 2.286 290 F HA 0.000 4.532 4.527 0.008 0.000 0.279 290 F CA 0.000 57.865 58.000 -0.226 0.000 1.383 290 F CB 0.000 38.945 39.000 -0.092 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574