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 3p5t_1_D DATA FIRST_RESID 34 DATA SEQUENCE ERTINLYPLT NYTFGTKEPL YEKDSSVAAR FQRMREEFDK IGMRRTVEGV DATA SEQUENCE LIVHEHRLPH VLLLQLGTTF FKLPGGELNP GEDEVEGLKR LMTEILGRQD DATA SEQUENCE GVLQDWVIDD CIGNWWRPNF EPPQYPYIPA HITKPKEHKK LFLVQLQEKA DATA SEQUENCE LFAVPKNYKL VAAPLFELYD NAPGYGPIIS SLPQLLSRFN FIYNLEHH 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.588 176.600 -0.020 0.000 1.382 34 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 34 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 35 R N 0.944 121.435 120.500 -0.015 0.000 2.867 35 R HA 0.272 4.612 4.340 -0.001 0.000 0.288 35 R C -1.712 174.607 176.300 0.032 0.000 1.360 35 R CA -0.111 56.012 56.100 0.038 0.000 1.042 35 R CB 1.549 31.913 30.300 0.106 0.000 1.287 35 R HN 0.441 nan 8.270 nan 0.000 0.404 36 T N 4.912 119.467 114.554 0.003 0.000 2.780 36 T HA 0.444 4.793 4.350 -0.001 0.000 0.294 36 T C 0.083 174.760 174.700 -0.038 0.000 0.949 36 T CA -0.080 62.000 62.100 -0.034 0.000 1.074 36 T CB 0.592 69.445 68.868 -0.025 0.000 0.910 36 T HN 0.275 nan 8.240 nan 0.000 0.501 37 I N 3.524 124.050 120.570 -0.075 0.000 2.533 37 I HA 0.318 4.487 4.170 -0.001 0.000 0.290 37 I C -0.215 175.904 176.117 0.004 0.000 1.056 37 I CA -0.892 60.392 61.300 -0.027 0.000 1.057 37 I CB 2.146 40.118 38.000 -0.048 0.000 1.240 37 I HN 0.500 nan 8.210 nan 0.000 0.423 38 N N 6.501 125.192 118.700 -0.016 0.000 2.444 38 N HA 0.508 5.248 4.740 -0.001 0.000 0.271 38 N C -0.780 174.613 175.510 -0.196 0.000 1.069 38 N CA -0.181 52.779 53.050 -0.150 0.000 0.965 38 N CB 1.679 40.111 38.487 -0.093 0.000 1.092 38 N HN 0.427 nan 8.380 nan 0.000 0.476 39 L N 2.615 123.619 121.223 -0.365 0.000 2.333 39 L HA 0.541 4.881 4.340 -0.001 0.000 0.269 39 L C -0.925 175.791 176.870 -0.257 0.000 1.010 39 L CA -0.862 53.874 54.840 -0.173 0.000 0.818 39 L CB 1.165 43.161 42.059 -0.104 0.000 1.306 39 L HN 0.410 nan 8.230 nan 0.000 0.430 40 Y N 0.288 120.808 120.300 0.367 0.000 2.581 40 Y HA 0.431 4.981 4.550 -0.001 0.000 0.345 40 Y C -2.353 173.621 175.900 0.123 0.000 1.036 40 Y CA -2.546 55.727 58.100 0.289 0.000 1.042 40 Y CB 1.572 40.129 38.460 0.161 0.000 1.289 40 Y HN 0.352 nan 8.280 nan 0.000 0.471 41 P HA -0.032 nan 4.420 nan 0.000 0.265 41 P C 0.731 178.034 177.300 0.004 0.000 1.193 41 P CA 0.025 62.969 63.100 -0.260 0.000 0.765 41 P CB 0.735 32.318 31.700 -0.195 0.000 0.823 42 L N 4.499 125.705 121.223 -0.028 0.000 2.103 42 L HA -0.230 4.109 4.340 -0.001 0.000 0.215 42 L C 1.946 178.959 176.870 0.238 0.000 1.080 42 L CA 2.807 57.753 54.840 0.177 0.000 0.764 42 L CB -1.685 40.391 42.059 0.028 0.000 0.890 42 L HN 0.479 nan 8.230 nan 0.000 0.435 43 T N -4.411 110.175 114.554 0.054 0.000 3.113 43 T HA -0.057 4.292 4.350 -0.001 0.000 0.263 43 T C 1.600 176.253 174.700 -0.078 0.000 1.143 43 T CA 0.948 63.060 62.100 0.020 0.000 1.090 43 T CB -0.663 68.193 68.868 -0.020 0.000 0.922 43 T HN 0.323 nan 8.240 nan 0.000 0.521 44 N N 0.656 119.236 118.700 -0.200 0.000 2.512 44 N HA 0.094 4.834 4.740 -0.001 0.000 0.183 44 N C -0.775 174.301 175.510 -0.723 0.000 1.073 44 N CA 0.491 53.241 53.050 -0.498 0.000 0.911 44 N CB -0.194 37.873 38.487 -0.700 0.000 0.964 44 N HN 0.605 nan 8.380 nan 0.000 0.447 45 Y N -0.926 119.312 120.300 -0.102 0.000 2.377 45 Y HA 0.372 4.921 4.550 -0.001 0.000 0.339 45 Y C 0.633 176.311 175.900 -0.370 0.000 1.011 45 Y CA -1.367 56.561 58.100 -0.288 0.000 1.093 45 Y CB 1.424 39.751 38.460 -0.223 0.000 1.201 45 Y HN -0.249 nan 8.280 nan 0.000 0.455 46 T N 0.599 114.938 114.554 -0.360 0.000 2.794 46 T HA 0.622 4.972 4.350 -0.001 0.000 0.280 46 T C -1.129 173.365 174.700 -0.343 0.000 0.987 46 T CA -0.596 61.361 62.100 -0.239 0.000 0.993 46 T CB 0.110 68.898 68.868 -0.133 0.000 0.939 46 T HN 0.334 nan 8.240 nan 0.000 0.449 47 F N 3.122 123.151 119.950 0.132 0.000 2.311 47 F HA 0.575 5.102 4.527 -0.001 0.000 0.371 47 F C 1.145 177.011 175.800 0.110 0.000 1.083 47 F CA -0.618 57.481 58.000 0.167 0.000 1.113 47 F CB 1.060 40.159 39.000 0.165 0.000 1.349 47 F HN 0.958 nan 8.300 nan 0.000 0.470 48 G N 1.180 110.102 108.800 0.203 0.000 2.535 48 G HA2 0.533 4.493 3.960 -0.001 0.000 0.282 48 G HA3 0.533 4.493 3.960 -0.001 0.000 0.282 48 G C -0.738 174.254 174.900 0.154 0.000 1.350 48 G CA -0.451 44.731 45.100 0.138 0.000 1.039 48 G HN 0.379 nan 8.290 nan 0.000 0.509 49 T N -0.051 114.566 114.554 0.105 0.000 2.841 49 T HA 0.505 4.854 4.350 -0.001 0.000 0.285 49 T C 0.136 174.878 174.700 0.069 0.000 0.991 49 T CA -0.666 61.489 62.100 0.091 0.000 0.966 49 T CB 1.841 70.751 68.868 0.069 0.000 0.962 49 T HN 0.793 nan 8.240 nan 0.000 0.438 50 K N 1.582 122.023 120.400 0.068 0.000 2.270 50 K HA 0.698 5.017 4.320 -0.001 0.000 0.248 50 K C -0.564 176.050 176.600 0.023 0.000 1.076 50 K CA -1.000 55.316 56.287 0.048 0.000 0.957 50 K CB 0.871 33.406 32.500 0.059 0.000 1.400 50 K HN 0.178 nan 8.250 nan 0.000 0.573 51 E N 1.578 121.784 120.200 0.011 0.000 2.349 51 E HA 0.274 4.623 4.350 -0.001 0.000 0.262 51 E C -2.103 174.455 176.600 -0.069 0.000 1.088 51 E CA -2.126 54.263 56.400 -0.019 0.000 0.899 51 E CB 0.434 30.131 29.700 -0.006 0.000 1.044 51 E HN 0.455 nan 8.360 nan 0.000 0.420 52 P HA 0.127 nan 4.420 nan 0.000 0.274 52 P C -0.497 176.594 177.300 -0.349 0.000 1.264 52 P CA -0.303 62.589 63.100 -0.346 0.000 0.795 52 P CB 0.583 31.892 31.700 -0.652 0.000 1.064 53 L N 0.676 121.619 121.223 -0.468 0.000 2.595 53 L HA 0.315 4.655 4.340 -0.001 0.000 0.259 53 L C -1.308 175.410 176.870 -0.253 0.000 1.033 53 L CA -0.433 54.267 54.840 -0.233 0.000 0.901 53 L CB 0.308 42.359 42.059 -0.014 0.000 1.151 53 L HN 0.163 nan 8.230 nan 0.000 0.453 54 Y N 1.311 121.588 120.300 -0.038 0.000 2.316 54 Y HA 0.528 5.078 4.550 -0.001 0.000 0.331 54 Y C 1.286 177.160 175.900 -0.043 0.000 1.083 54 Y CA -0.018 58.038 58.100 -0.073 0.000 1.206 54 Y CB 0.486 38.899 38.460 -0.078 0.000 1.195 54 Y HN 0.636 nan 8.280 nan 0.000 0.497 55 E N 2.713 122.962 120.200 0.082 0.000 2.568 55 E HA -0.091 4.258 4.350 -0.001 0.000 0.262 55 E C 0.930 177.549 176.600 0.031 0.000 0.961 55 E CA 0.140 56.559 56.400 0.032 0.000 0.945 55 E CB 0.097 29.780 29.700 -0.029 0.000 0.924 55 E HN 0.792 nan 8.360 nan 0.000 0.467 56 K N 1.005 121.415 120.400 0.017 0.000 2.643 56 K HA -0.067 4.253 4.320 -0.001 0.000 0.193 56 K C -0.736 175.856 176.600 -0.013 0.000 1.027 56 K CA 0.601 56.893 56.287 0.009 0.000 1.033 56 K CB 0.162 32.667 32.500 0.008 0.000 0.827 56 K HN 0.600 nan 8.250 nan 0.000 0.500 57 D N -0.304 120.079 120.400 -0.028 0.000 2.757 57 D HA -0.011 4.628 4.640 -0.001 0.000 0.249 57 D C 0.516 176.781 176.300 -0.059 0.000 1.168 57 D CA -0.148 53.822 54.000 -0.049 0.000 0.870 57 D CB 2.238 42.994 40.800 -0.072 0.000 1.411 57 D HN 0.100 nan 8.370 nan 0.000 0.525 58 S N 1.747 117.412 115.700 -0.059 0.000 2.345 58 S HA -0.093 4.377 4.470 -0.001 0.000 0.220 58 S C 1.100 175.656 174.600 -0.073 0.000 1.031 58 S CA 1.010 59.169 58.200 -0.068 0.000 0.996 58 S CB -0.043 63.119 63.200 -0.064 0.000 0.882 58 S HN 0.489 nan 8.310 nan 0.000 0.445 59 S N -0.310 115.351 115.700 -0.065 0.000 2.776 59 S HA 0.618 5.088 4.470 -0.001 0.000 0.306 59 S C 0.970 175.529 174.600 -0.070 0.000 1.114 59 S CA -0.294 57.870 58.200 -0.061 0.000 0.973 59 S CB 1.072 64.250 63.200 -0.037 0.000 1.250 59 S HN 0.099 nan 8.310 nan 0.000 0.549 60 V N 0.697 120.585 119.914 -0.043 0.000 2.488 60 V HA 0.072 4.192 4.120 -0.001 0.000 0.246 60 V C 2.630 178.738 176.094 0.023 0.000 1.046 60 V CA 1.971 64.257 62.300 -0.024 0.000 1.053 60 V CB -1.157 30.683 31.823 0.029 0.000 0.679 60 V HN 0.950 nan 8.190 nan 0.000 0.458 61 A N -0.600 122.251 122.820 0.052 0.000 2.178 61 A HA 0.378 4.697 4.320 -0.001 0.000 0.211 61 A C 2.175 179.798 177.584 0.064 0.000 1.157 61 A CA 1.026 53.131 52.037 0.114 0.000 0.780 61 A CB -0.233 18.820 19.000 0.088 0.000 0.828 61 A HN 0.476 nan 8.150 nan 0.000 0.476 62 A N -0.150 122.669 122.820 -0.002 0.000 2.067 62 A HA 0.216 4.535 4.320 -0.001 0.000 0.217 62 A C 2.337 179.887 177.584 -0.056 0.000 1.156 62 A CA 1.474 53.498 52.037 -0.022 0.000 0.683 62 A CB -0.612 18.367 19.000 -0.035 0.000 0.808 62 A HN 0.578 nan 8.150 nan 0.000 0.455 63 R N -0.732 119.689 120.500 -0.133 0.000 2.066 63 R HA -0.035 4.304 4.340 -0.001 0.000 0.232 63 R C 1.828 177.997 176.300 -0.218 0.000 1.131 63 R CA 1.854 57.809 56.100 -0.241 0.000 0.955 63 R CB -1.538 28.503 30.300 -0.432 0.000 0.851 63 R HN 0.533 nan 8.270 nan 0.000 0.432 64 F N 1.030 120.994 119.950 0.023 0.000 2.259 64 F HA -0.053 4.474 4.527 -0.001 0.000 0.298 64 F C 2.771 178.531 175.800 -0.067 0.000 1.088 64 F CA 1.416 59.434 58.000 0.029 0.000 1.358 64 F CB -0.507 38.530 39.000 0.062 0.000 1.040 64 F HN 0.277 nan 8.300 nan 0.000 0.505 65 Q N 1.215 121.071 119.800 0.093 0.000 2.061 65 Q HA -0.226 4.113 4.340 -0.001 0.000 0.204 65 Q C 2.327 178.309 176.000 -0.030 0.000 0.984 65 Q CA 2.005 57.807 55.803 -0.002 0.000 0.846 65 Q CB -0.360 28.381 28.738 0.004 0.000 0.902 65 Q HN 0.395 nan 8.270 nan 0.000 0.421 66 R N -0.718 119.776 120.500 -0.010 0.000 2.055 66 R HA -0.010 4.329 4.340 -0.001 0.000 0.226 66 R C 2.416 178.734 176.300 0.030 0.000 1.135 66 R CA 1.275 57.374 56.100 -0.001 0.000 0.959 66 R CB -0.444 29.853 30.300 -0.005 0.000 0.854 66 R HN 0.478 nan 8.270 nan 0.000 0.431 67 M N 0.757 120.390 119.600 0.055 0.000 2.327 67 M HA -0.262 4.217 4.480 -0.001 0.000 0.258 67 M C 2.124 178.536 176.300 0.186 0.000 1.079 67 M CA 1.924 57.313 55.300 0.150 0.000 1.056 67 M CB -0.059 32.671 32.600 0.217 0.000 1.387 67 M HN 0.177 nan 8.290 nan 0.000 0.423 68 R N -0.403 120.080 120.500 -0.028 0.000 2.156 68 R HA -0.014 4.326 4.340 -0.001 0.000 0.207 68 R C 1.593 177.856 176.300 -0.061 0.000 1.040 68 R CA 1.119 57.034 56.100 -0.307 0.000 1.013 68 R CB -0.031 29.778 30.300 -0.819 0.000 0.931 68 R HN 0.420 nan 8.270 nan 0.000 0.465 69 E N 0.618 120.806 120.200 -0.019 0.000 2.107 69 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 69 E C 1.646 178.288 176.600 0.070 0.000 0.982 69 E CA 1.239 57.650 56.400 0.020 0.000 0.809 69 E CB 0.149 29.851 29.700 0.003 0.000 0.756 69 E HN 0.427 nan 8.360 nan 0.000 0.459 70 E N 0.267 120.524 120.200 0.095 0.000 2.110 70 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 70 E C 1.829 178.529 176.600 0.167 0.000 0.988 70 E CA 0.757 57.225 56.400 0.115 0.000 0.804 70 E CB -0.184 29.588 29.700 0.120 0.000 0.745 70 E HN 0.191 nan 8.360 nan 0.000 0.458 71 F N 2.550 122.571 119.950 0.117 0.000 2.091 71 F HA -0.245 4.281 4.527 -0.001 0.000 0.299 71 F C 1.750 177.631 175.800 0.136 0.000 1.103 71 F CA 1.744 59.851 58.000 0.179 0.000 1.228 71 F CB -0.054 39.155 39.000 0.349 0.000 0.984 71 F HN -0.086 nan 8.300 nan 0.000 0.477 72 D N -0.267 120.128 120.400 -0.008 0.000 2.213 72 D HA -0.085 4.555 4.640 -0.001 0.000 0.205 72 D C 2.160 178.406 176.300 -0.089 0.000 0.961 72 D CA 0.759 54.686 54.000 -0.122 0.000 0.853 72 D CB -0.070 40.745 40.800 0.026 0.000 0.967 72 D HN 0.351 nan 8.370 nan 0.000 0.496 73 K N 0.555 120.940 120.400 -0.025 0.000 2.001 73 K HA -0.019 4.300 4.320 -0.001 0.000 0.208 73 K C 2.126 178.709 176.600 -0.028 0.000 1.048 73 K CA 1.011 57.290 56.287 -0.015 0.000 0.932 73 K CB 0.153 32.661 32.500 0.012 0.000 0.715 73 K HN 0.232 nan 8.250 nan 0.000 0.437 74 I N -4.290 116.268 120.570 -0.020 0.000 4.227 74 I HA 0.363 4.532 4.170 -0.001 0.000 0.334 74 I C 0.597 176.693 176.117 -0.034 0.000 1.341 74 I CA -0.136 61.156 61.300 -0.013 0.000 1.123 74 I CB 0.765 38.778 38.000 0.022 0.000 1.097 74 I HN 0.206 nan 8.210 nan 0.000 0.399 75 G N 2.393 111.127 108.800 -0.110 0.000 2.549 75 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.404 75 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.404 75 G C -0.480 174.461 174.900 0.069 0.000 1.292 75 G CA -0.256 44.733 45.100 -0.184 0.000 0.935 75 G HN 0.330 nan 8.290 nan 0.000 0.512 76 M N 0.665 120.387 119.600 0.203 0.000 2.240 76 M HA 0.164 4.644 4.480 -0.001 0.000 0.346 76 M C 1.123 177.612 176.300 0.316 0.000 1.236 76 M CA 0.322 55.892 55.300 0.450 0.000 0.986 76 M CB 0.245 33.072 32.600 0.379 0.000 1.786 76 M HN 0.699 nan 8.290 nan 0.000 0.457 77 R N 4.882 125.573 120.500 0.317 0.000 2.390 77 R HA 0.277 4.616 4.340 -0.001 0.000 0.291 77 R C -1.060 175.330 176.300 0.150 0.000 1.070 77 R CA -0.200 56.023 56.100 0.205 0.000 1.014 77 R CB 0.699 31.108 30.300 0.183 0.000 1.007 77 R HN 0.722 nan 8.270 nan 0.000 0.466 78 R N 3.230 123.786 120.500 0.094 0.000 2.310 78 R HA 0.201 4.540 4.340 -0.001 0.000 0.316 78 R C -0.778 175.509 176.300 -0.021 0.000 1.004 78 R CA -0.548 55.572 56.100 0.033 0.000 0.900 78 R CB 1.786 32.117 30.300 0.051 0.000 1.152 78 R HN 0.724 nan 8.270 nan 0.000 0.513 79 T N -0.569 113.943 114.554 -0.069 0.000 2.867 79 T HA 0.523 4.872 4.350 -0.001 0.000 0.282 79 T C 0.399 175.042 174.700 -0.095 0.000 1.000 79 T CA -0.823 61.236 62.100 -0.069 0.000 1.042 79 T CB 1.663 70.497 68.868 -0.058 0.000 0.973 79 T HN 0.237 nan 8.240 nan 0.000 0.465 80 V N -0.328 119.557 119.914 -0.048 0.000 2.628 80 V HA 0.778 4.898 4.120 -0.001 0.000 0.306 80 V C -0.645 175.440 176.094 -0.014 0.000 1.045 80 V CA -1.026 61.277 62.300 0.005 0.000 0.905 80 V CB 1.589 33.453 31.823 0.069 0.000 0.997 80 V HN 1.008 nan 8.190 nan 0.000 0.436 81 E N 1.569 121.780 120.200 0.018 0.000 2.292 81 E HA 0.661 5.010 4.350 -0.001 0.000 0.272 81 E C -0.415 176.189 176.600 0.006 0.000 0.881 81 E CA -0.681 55.699 56.400 -0.033 0.000 0.754 81 E CB 2.450 32.106 29.700 -0.073 0.000 1.201 81 E HN 1.125 nan 8.360 nan 0.000 0.425 82 G N 0.883 109.644 108.800 -0.065 0.000 2.356 82 G HA2 0.457 4.417 3.960 -0.001 0.000 0.322 82 G HA3 0.457 4.417 3.960 -0.001 0.000 0.322 82 G C -0.695 174.164 174.900 -0.069 0.000 1.125 82 G CA -0.393 44.673 45.100 -0.058 0.000 0.885 82 G HN 0.285 nan 8.290 nan 0.000 0.467 83 V N 3.589 123.490 119.914 -0.021 0.000 2.277 83 V HA 0.236 4.355 4.120 -0.001 0.000 0.269 83 V C -0.465 175.607 176.094 -0.036 0.000 1.036 83 V CA -0.587 61.693 62.300 -0.033 0.000 0.821 83 V CB 0.676 32.503 31.823 0.007 0.000 1.052 83 V HN 0.479 nan 8.190 nan 0.000 0.462 84 L N 6.671 127.851 121.223 -0.072 0.000 2.257 84 L HA 0.527 4.866 4.340 -0.001 0.000 0.290 84 L C -0.087 176.745 176.870 -0.062 0.000 1.044 84 L CA 0.297 55.098 54.840 -0.065 0.000 0.810 84 L CB 1.028 43.018 42.059 -0.116 0.000 1.193 84 L HN 0.435 nan 8.230 nan 0.000 0.425 85 I N 4.594 125.142 120.570 -0.037 0.000 2.378 85 I HA 0.555 4.725 4.170 -0.001 0.000 0.291 85 I C 0.251 176.366 176.117 -0.002 0.000 0.992 85 I CA -0.823 60.449 61.300 -0.046 0.000 1.154 85 I CB 1.538 39.479 38.000 -0.099 0.000 1.315 85 I HN 0.412 nan 8.210 nan 0.000 0.448 86 V N 2.607 122.538 119.914 0.027 0.000 3.285 86 V HA 0.735 4.855 4.120 -0.001 0.000 0.302 86 V C -0.894 175.290 176.094 0.150 0.000 1.247 86 V CA -0.490 61.882 62.300 0.120 0.000 1.035 86 V CB 1.813 33.704 31.823 0.113 0.000 1.223 86 V HN 0.949 nan 8.190 nan 0.000 0.475 87 H N -1.834 117.261 119.070 0.042 0.000 3.012 87 H HA 0.828 5.383 4.556 -0.001 0.000 0.367 87 H C -1.311 173.910 175.328 -0.178 0.000 1.211 87 H CA -0.604 55.451 56.048 0.012 0.000 1.139 87 H CB 1.969 31.840 29.762 0.182 0.000 1.838 87 H HN 0.769 nan 8.280 nan 0.000 0.550 88 E N 0.821 120.835 120.200 -0.311 0.000 2.292 88 E HA 0.231 4.581 4.350 -0.001 0.000 0.272 88 E C -0.989 175.555 176.600 -0.094 0.000 0.881 88 E CA -1.088 55.015 56.400 -0.495 0.000 0.754 88 E CB 1.419 30.688 29.700 -0.719 0.000 1.201 88 E HN 0.949 nan 8.360 nan 0.000 0.425 89 H N 1.958 121.112 119.070 0.140 0.000 2.741 89 H HA -0.213 4.343 4.556 -0.001 0.000 0.305 89 H C -0.306 175.069 175.328 0.079 0.000 1.169 89 H CA 0.757 56.882 56.048 0.128 0.000 1.144 89 H CB -1.412 28.410 29.762 0.100 0.000 1.397 89 H HN 0.603 nan 8.280 nan 0.000 0.409 90 R N -2.527 118.076 120.500 0.171 0.000 3.651 90 R HA -0.189 4.150 4.340 -0.001 0.000 0.292 90 R C -0.677 175.223 176.300 -0.665 0.000 1.161 90 R CA 0.965 56.778 56.100 -0.478 0.000 0.787 90 R CB -1.314 28.735 30.300 -0.418 0.000 1.249 90 R HN 0.356 nan 8.270 nan 0.000 0.476 91 L N -0.139 121.020 121.223 -0.107 0.000 2.409 91 L HA 0.561 4.900 4.340 -0.001 0.000 0.272 91 L C -2.509 174.504 176.870 0.239 0.000 0.980 91 L CA -2.126 52.722 54.840 0.013 0.000 0.826 91 L CB 1.766 43.917 42.059 0.153 0.000 1.268 91 L HN -0.274 nan 8.230 nan 0.000 0.407 92 P HA 0.230 nan 4.420 nan 0.000 0.268 92 P C -1.541 175.806 177.300 0.077 0.000 1.204 92 P CA 0.242 63.386 63.100 0.073 0.000 0.768 92 P CB 0.387 31.962 31.700 -0.208 0.000 0.842 93 H N -0.129 118.885 119.070 -0.094 0.000 2.637 93 H HA 0.477 5.033 4.556 -0.001 0.000 0.363 93 H C -0.621 174.622 175.328 -0.141 0.000 1.131 93 H CA -0.833 55.135 56.048 -0.133 0.000 1.183 93 H CB 1.152 30.849 29.762 -0.107 0.000 1.637 93 H HN 0.002 nan 8.280 nan 0.000 0.531 94 V N 3.898 123.763 119.914 -0.082 0.000 2.394 94 V HA 0.172 4.291 4.120 -0.001 0.000 0.282 94 V C 0.256 176.280 176.094 -0.116 0.000 1.031 94 V CA -0.804 61.430 62.300 -0.110 0.000 0.881 94 V CB 1.121 32.848 31.823 -0.161 0.000 0.982 94 V HN 0.551 nan 8.190 nan 0.000 0.451 95 L N 6.355 127.513 121.223 -0.108 0.000 2.477 95 L HA 0.334 4.673 4.340 -0.001 0.000 0.272 95 L C -0.390 176.396 176.870 -0.139 0.000 1.157 95 L CA 0.340 55.100 54.840 -0.133 0.000 0.889 95 L CB 0.153 42.123 42.059 -0.149 0.000 1.158 95 L HN 0.456 nan 8.230 nan 0.000 0.473 96 L N 4.668 125.823 121.223 -0.114 0.000 2.370 96 L HA 0.522 4.861 4.340 -0.001 0.000 0.266 96 L C -0.514 176.340 176.870 -0.028 0.000 1.002 96 L CA -0.740 54.067 54.840 -0.056 0.000 0.818 96 L CB 2.519 44.590 42.059 0.020 0.000 1.325 96 L HN 0.444 nan 8.230 nan 0.000 0.418 97 L N 2.560 123.745 121.223 -0.064 0.000 2.265 97 L HA 0.372 4.712 4.340 -0.001 0.000 0.288 97 L C -0.079 176.806 176.870 0.024 0.000 1.058 97 L CA 0.032 54.795 54.840 -0.128 0.000 0.809 97 L CB 1.292 43.084 42.059 -0.445 0.000 1.179 97 L HN 0.579 nan 8.230 nan 0.000 0.429 98 Q N 4.231 124.078 119.800 0.078 0.000 2.271 98 Q HA 0.520 4.859 4.340 -0.001 0.000 0.258 98 Q C -1.446 174.612 176.000 0.097 0.000 0.936 98 Q CA -0.617 55.153 55.803 -0.055 0.000 0.909 98 Q CB 1.827 30.462 28.738 -0.172 0.000 1.253 98 Q HN 0.590 nan 8.270 nan 0.000 0.440 99 L N 5.184 126.449 121.223 0.071 0.000 2.316 99 L HA 0.534 4.874 4.340 -0.001 0.000 0.280 99 L C 0.351 177.192 176.870 -0.049 0.000 1.006 99 L CA 0.316 55.202 54.840 0.076 0.000 0.836 99 L CB 0.835 42.971 42.059 0.129 0.000 1.221 99 L HN 1.065 nan 8.230 nan 0.000 0.418 100 G N 2.888 111.640 108.800 -0.079 0.000 2.528 100 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.262 100 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.262 100 G C 0.501 175.339 174.900 -0.103 0.000 1.200 100 G CA 0.395 45.448 45.100 -0.078 0.000 0.951 100 G HN 0.497 nan 8.290 nan 0.000 0.566 101 T N -0.332 114.170 114.554 -0.088 0.000 3.014 101 T HA 0.368 4.717 4.350 -0.001 0.000 0.250 101 T C 2.049 176.683 174.700 -0.110 0.000 1.060 101 T CA 2.391 64.445 62.100 -0.076 0.000 1.040 101 T CB -0.076 68.776 68.868 -0.028 0.000 0.971 101 T HN 1.302 nan 8.240 nan 0.000 0.497 102 T N -0.762 113.709 114.554 -0.138 0.000 2.993 102 T HA 0.340 4.690 4.350 -0.001 0.000 0.260 102 T C -0.145 174.470 174.700 -0.142 0.000 0.939 102 T CA -0.526 61.516 62.100 -0.096 0.000 0.886 102 T CB -0.202 68.658 68.868 -0.014 0.000 1.209 102 T HN 0.161 nan 8.240 nan 0.000 0.518 103 F N 2.536 122.291 119.950 -0.325 0.000 2.411 103 F HA 0.663 5.190 4.527 -0.001 0.000 0.355 103 F C -1.199 174.336 175.800 -0.441 0.000 1.117 103 F CA -1.203 56.654 58.000 -0.238 0.000 1.139 103 F CB 0.449 39.373 39.000 -0.128 0.000 1.120 103 F HN 0.022 nan 8.300 nan 0.000 0.493 104 F N 4.779 124.409 119.950 -0.535 0.000 2.556 104 F HA 0.607 5.133 4.527 -0.001 0.000 0.327 104 F C -0.597 174.871 175.800 -0.554 0.000 1.059 104 F CA -0.838 56.982 58.000 -0.299 0.000 0.953 104 F CB 2.123 41.090 39.000 -0.054 0.000 1.227 104 F HN 0.406 nan 8.300 nan 0.000 0.478 105 K N 1.042 121.413 120.400 -0.048 0.000 2.568 105 K HA 0.607 4.926 4.320 -0.001 0.000 0.273 105 K C -2.044 174.501 176.600 -0.092 0.000 0.951 105 K CA -0.893 55.334 56.287 -0.100 0.000 0.854 105 K CB 1.593 34.113 32.500 0.032 0.000 1.424 105 K HN 0.600 nan 8.250 nan 0.000 0.427 106 L N 2.200 123.352 121.223 -0.118 0.000 2.452 106 L HA 0.352 4.692 4.340 -0.001 0.000 0.267 106 L C -1.886 174.890 176.870 -0.156 0.000 1.188 106 L CA -1.928 52.831 54.840 -0.135 0.000 0.821 106 L CB 0.399 42.380 42.059 -0.129 0.000 1.102 106 L HN 0.584 nan 8.230 nan 0.000 0.470 107 P HA 0.281 nan 4.420 nan 0.000 0.276 107 P C -0.220 176.967 177.300 -0.188 0.000 1.235 107 P CA 0.134 63.103 63.100 -0.218 0.000 0.772 107 P CB 1.264 32.804 31.700 -0.267 0.000 0.871 108 G N 0.734 109.435 108.800 -0.165 0.000 2.323 108 G HA2 0.568 4.528 3.960 -0.001 0.000 0.291 108 G HA3 0.568 4.528 3.960 -0.001 0.000 0.291 108 G C -0.943 173.900 174.900 -0.095 0.000 1.278 108 G CA 0.124 45.146 45.100 -0.129 0.000 0.860 108 G HN 0.778 nan 8.290 nan 0.000 0.504 109 G N -1.410 107.347 108.800 -0.071 0.000 2.336 109 G HA2 0.482 4.442 3.960 -0.001 0.000 0.286 109 G HA3 0.482 4.442 3.960 -0.001 0.000 0.286 109 G C -1.492 173.386 174.900 -0.036 0.000 1.269 109 G CA -0.419 44.652 45.100 -0.048 0.000 0.873 109 G HN 0.680 nan 8.290 nan 0.000 0.494 110 E N 0.107 120.295 120.200 -0.021 0.000 2.316 110 E HA 0.418 4.768 4.350 -0.001 0.000 0.275 110 E C 0.208 176.803 176.600 -0.008 0.000 1.029 110 E CA -0.219 56.177 56.400 -0.007 0.000 0.871 110 E CB 1.290 30.994 29.700 0.007 0.000 1.022 110 E HN 0.330 nan 8.360 nan 0.000 0.418 111 L N 3.054 124.275 121.223 -0.003 0.000 2.452 111 L HA 0.118 4.457 4.340 -0.001 0.000 0.267 111 L C 0.248 177.128 176.870 0.015 0.000 1.188 111 L CA 0.061 54.903 54.840 0.002 0.000 0.821 111 L CB 0.506 42.571 42.059 0.009 0.000 1.102 111 L HN 0.545 nan 8.230 nan 0.000 0.470 112 N N 2.047 120.756 118.700 0.014 0.000 2.509 112 N HA 0.262 5.001 4.740 -0.001 0.000 0.287 112 N C -2.515 173.011 175.510 0.028 0.000 1.121 112 N CA -1.367 51.695 53.050 0.020 0.000 0.977 112 N CB 0.692 39.188 38.487 0.015 0.000 1.167 112 N HN 0.356 nan 8.380 nan 0.000 0.476 113 P HA -0.054 nan 4.420 nan 0.000 0.255 113 P C 0.805 178.122 177.300 0.030 0.000 1.161 113 P CA 1.174 64.295 63.100 0.034 0.000 0.768 113 P CB 0.163 31.881 31.700 0.030 0.000 0.746 114 G N 2.456 111.277 108.800 0.034 0.000 2.279 114 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.223 114 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.223 114 G C 0.267 175.184 174.900 0.029 0.000 1.015 114 G CA -0.143 44.975 45.100 0.031 0.000 0.621 114 G HN 0.609 nan 8.290 nan 0.000 0.506 115 E N 1.570 121.785 120.200 0.025 0.000 2.376 115 E HA 0.363 4.713 4.350 -0.001 0.000 0.266 115 E C 0.092 176.704 176.600 0.019 0.000 1.009 115 E CA -0.075 56.335 56.400 0.017 0.000 0.902 115 E CB 0.272 29.978 29.700 0.010 0.000 0.972 115 E HN 0.319 nan 8.360 nan 0.000 0.439 116 D N 3.672 124.079 120.400 0.013 0.000 2.493 116 D HA -0.084 4.556 4.640 -0.001 0.000 0.240 116 D C 0.769 177.066 176.300 -0.006 0.000 1.142 116 D CA 0.561 54.568 54.000 0.011 0.000 0.872 116 D CB 0.813 41.614 40.800 0.002 0.000 1.173 116 D HN 0.476 nan 8.370 nan 0.000 0.467 117 E N 1.760 121.969 120.200 0.016 0.000 2.049 117 E HA -0.222 4.127 4.350 -0.001 0.000 0.198 117 E C 1.959 178.477 176.600 -0.137 0.000 1.007 117 E CA 1.395 57.802 56.400 0.012 0.000 0.809 117 E CB 0.023 29.809 29.700 0.144 0.000 0.749 117 E HN 0.402 nan 8.360 nan 0.000 0.450 118 V N 1.510 121.296 119.914 -0.213 0.000 2.307 118 V HA -0.195 3.924 4.120 -0.001 0.000 0.245 118 V C 2.176 178.146 176.094 -0.207 0.000 1.045 118 V CA 1.607 63.690 62.300 -0.362 0.000 1.024 118 V CB -0.411 31.239 31.823 -0.289 0.000 0.651 118 V HN 0.191 nan 8.190 nan 0.000 0.449 119 E N 0.643 120.778 120.200 -0.109 0.000 2.153 119 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 119 E C 2.291 178.853 176.600 -0.064 0.000 0.988 119 E CA 1.372 57.735 56.400 -0.061 0.000 0.811 119 E CB -0.535 29.148 29.700 -0.028 0.000 0.746 119 E HN 0.629 nan 8.360 nan 0.000 0.466 120 G N 1.122 109.877 108.800 -0.075 0.000 2.394 120 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.215 120 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.215 120 G C 1.612 176.446 174.900 -0.111 0.000 1.165 120 G CA 0.437 45.495 45.100 -0.069 0.000 0.784 120 G HN 0.199 nan 8.290 nan 0.000 0.535 121 L N 0.797 121.921 121.223 -0.166 0.000 1.994 121 L HA 0.053 4.392 4.340 -0.001 0.000 0.208 121 L C 2.765 179.472 176.870 -0.270 0.000 1.071 121 L CA 2.028 56.734 54.840 -0.223 0.000 0.745 121 L CB -0.690 41.186 42.059 -0.305 0.000 0.892 121 L HN 0.137 nan 8.230 nan 0.000 0.431 122 K N -0.869 119.399 120.400 -0.221 0.000 2.089 122 K HA -0.282 4.038 4.320 -0.001 0.000 0.210 122 K C 2.276 178.808 176.600 -0.114 0.000 1.048 122 K CA 2.087 58.279 56.287 -0.160 0.000 0.926 122 K CB -0.349 32.181 32.500 0.049 0.000 0.714 122 K HN 0.331 nan 8.250 nan 0.000 0.448 123 R N 1.230 121.689 120.500 -0.068 0.000 2.070 123 R HA -0.141 4.199 4.340 -0.001 0.000 0.233 123 R C 2.247 178.504 176.300 -0.072 0.000 1.137 123 R CA 1.454 57.536 56.100 -0.029 0.000 0.945 123 R CB -0.388 29.900 30.300 -0.021 0.000 0.845 123 R HN 0.126 nan 8.270 nan 0.000 0.430 124 L N 0.423 121.571 121.223 -0.124 0.000 2.079 124 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 124 L C 2.708 179.442 176.870 -0.225 0.000 1.081 124 L CA 1.068 55.822 54.840 -0.143 0.000 0.752 124 L CB -0.266 41.710 42.059 -0.138 0.000 0.896 124 L HN 0.330 nan 8.230 nan 0.000 0.433 125 M N -1.120 118.235 119.600 -0.409 0.000 2.132 125 M HA -0.155 4.324 4.480 -0.001 0.000 0.263 125 M C 2.371 178.459 176.300 -0.354 0.000 1.065 125 M CA 1.782 56.651 55.300 -0.718 0.000 1.122 125 M CB -1.327 30.290 32.600 -1.639 0.000 1.365 125 M HN 0.209 nan 8.290 nan 0.000 0.411 126 T N 0.670 115.199 114.554 -0.041 0.000 2.708 126 T HA -0.149 4.200 4.350 -0.001 0.000 0.266 126 T C 1.662 176.447 174.700 0.142 0.000 1.037 126 T CA 1.438 63.713 62.100 0.291 0.000 1.146 126 T CB -0.203 68.840 68.868 0.292 0.000 0.865 126 T HN 0.472 nan 8.240 nan 0.000 0.435 127 E N 0.195 120.421 120.200 0.043 0.000 2.204 127 E HA -0.031 4.318 4.350 -0.001 0.000 0.195 127 E C 1.880 178.495 176.600 0.026 0.000 0.990 127 E CA 0.836 57.255 56.400 0.031 0.000 0.821 127 E CB -0.104 29.597 29.700 0.003 0.000 0.750 127 E HN 0.517 nan 8.360 nan 0.000 0.477 128 I N -0.435 120.129 120.570 -0.009 0.000 3.172 128 I HA -0.052 4.117 4.170 -0.001 0.000 0.278 128 I C 1.876 178.002 176.117 0.015 0.000 1.174 128 I CA 0.432 61.715 61.300 -0.027 0.000 1.445 128 I CB 0.421 38.352 38.000 -0.116 0.000 1.175 128 I HN 0.029 nan 8.210 nan 0.000 0.447 129 L N -0.071 121.183 121.223 0.053 0.000 2.749 129 L HA 0.333 4.672 4.340 -0.001 0.000 0.242 129 L C 1.243 178.346 176.870 0.388 0.000 1.103 129 L CA -0.141 54.790 54.840 0.151 0.000 0.906 129 L CB 0.195 42.238 42.059 -0.026 0.000 1.228 129 L HN 0.148 nan 8.230 nan 0.000 0.517 130 G N 1.647 110.693 108.800 0.410 0.000 2.414 130 G HA2 0.107 4.066 3.960 -0.001 0.000 0.236 130 G HA3 0.107 4.066 3.960 -0.001 0.000 0.236 130 G C 0.222 175.283 174.900 0.268 0.000 1.293 130 G CA -0.292 45.083 45.100 0.459 0.000 0.869 130 G HN 0.371 nan 8.290 nan 0.000 0.556 131 R N -0.250 120.357 120.500 0.179 0.000 2.698 131 R HA 0.478 4.817 4.340 -0.001 0.000 0.266 131 R C 0.329 176.667 176.300 0.064 0.000 1.026 131 R CA 0.530 56.675 56.100 0.075 0.000 1.102 131 R CB 0.215 30.497 30.300 -0.031 0.000 0.978 131 R HN 0.506 nan 8.270 nan 0.000 0.436 132 Q N 1.808 121.638 119.800 0.049 0.000 2.324 132 Q HA 0.123 4.462 4.340 -0.001 0.000 0.373 132 Q C -0.327 175.685 176.000 0.019 0.000 0.909 132 Q CA -0.081 55.746 55.803 0.041 0.000 1.135 132 Q CB 0.182 28.950 28.738 0.050 0.000 1.313 132 Q HN 0.899 nan 8.270 nan 0.000 0.417 133 D N -2.931 117.471 120.400 0.003 0.000 2.535 133 D HA 0.340 4.979 4.640 -0.001 0.000 0.229 133 D C 1.161 177.452 176.300 -0.015 0.000 1.238 133 D CA 0.311 54.306 54.000 -0.008 0.000 0.824 133 D CB 0.184 40.973 40.800 -0.018 0.000 1.045 133 D HN 0.810 nan 8.370 nan 0.000 0.500 134 G N -0.296 108.496 108.800 -0.013 0.000 2.279 134 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.223 134 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.223 134 G C 0.127 175.009 174.900 -0.029 0.000 1.015 134 G CA 0.074 45.164 45.100 -0.017 0.000 0.621 134 G HN 0.353 nan 8.290 nan 0.000 0.506 135 V N 2.225 122.115 119.914 -0.041 0.000 2.686 135 V HA 0.659 4.778 4.120 -0.001 0.000 0.295 135 V C 0.977 177.030 176.094 -0.067 0.000 1.057 135 V CA -0.282 61.983 62.300 -0.059 0.000 1.012 135 V CB 1.654 33.431 31.823 -0.077 0.000 1.006 135 V HN 0.566 nan 8.190 nan 0.000 0.477 136 L N 3.299 124.477 121.223 -0.075 0.000 2.453 136 L HA 0.486 4.825 4.340 -0.001 0.000 0.261 136 L C -0.096 176.692 176.870 -0.138 0.000 1.179 136 L CA 0.562 55.351 54.840 -0.085 0.000 0.813 136 L CB 0.932 42.948 42.059 -0.073 0.000 1.110 136 L HN 0.872 nan 8.230 nan 0.000 0.466 137 Q N 2.659 122.356 119.800 -0.172 0.000 2.476 137 Q HA 0.271 4.610 4.340 -0.001 0.000 0.236 137 Q C -2.010 173.751 176.000 -0.398 0.000 0.844 137 Q CA -0.638 54.979 55.803 -0.310 0.000 0.972 137 Q CB 1.031 29.567 28.738 -0.338 0.000 1.498 137 Q HN 0.715 nan 8.270 nan 0.000 0.454 138 D N 1.784 121.946 120.400 -0.397 0.000 2.569 138 D HA 0.540 5.179 4.640 -0.001 0.000 0.266 138 D C -1.012 174.965 176.300 -0.539 0.000 1.164 138 D CA -0.039 53.764 54.000 -0.328 0.000 1.071 138 D CB 0.790 41.528 40.800 -0.103 0.000 1.183 138 D HN 0.387 nan 8.370 nan 0.000 0.613 139 W N -0.237 121.065 121.300 0.004 0.000 2.739 139 W HA 0.440 5.099 4.660 -0.001 0.000 0.331 139 W C -0.780 175.735 176.519 -0.006 0.000 1.049 139 W CA -0.885 56.464 57.345 0.007 0.000 1.234 139 W CB 1.335 30.789 29.460 -0.010 0.000 1.404 139 W HN -0.119 nan 8.180 nan 0.000 0.477 140 V N 5.662 125.709 119.914 0.223 0.000 2.322 140 V HA 0.235 4.355 4.120 -0.001 0.000 0.258 140 V C -0.002 176.170 176.094 0.129 0.000 1.074 140 V CA -0.251 62.130 62.300 0.134 0.000 0.909 140 V CB -0.603 31.280 31.823 0.099 0.000 1.090 140 V HN 0.398 nan 8.190 nan 0.000 0.486 141 I N 3.967 124.587 120.570 0.083 0.000 2.354 141 I HA 0.440 4.610 4.170 -0.001 0.000 0.286 141 I C 0.240 176.382 176.117 0.043 0.000 1.007 141 I CA -0.030 61.288 61.300 0.029 0.000 1.167 141 I CB 1.670 39.603 38.000 -0.111 0.000 1.320 141 I HN 0.418 nan 8.210 nan 0.000 0.458 142 D N 3.100 123.567 120.400 0.112 0.000 2.399 142 D HA 0.151 4.791 4.640 -0.001 0.000 0.269 142 D C -0.585 175.833 176.300 0.197 0.000 1.105 142 D CA 0.455 54.532 54.000 0.128 0.000 0.844 142 D CB 0.893 41.750 40.800 0.094 0.000 1.372 142 D HN 0.482 nan 8.370 nan 0.000 0.517 143 D N -0.544 120.013 120.400 0.261 0.000 2.819 143 D HA 0.265 4.904 4.640 -0.001 0.000 0.232 143 D C -1.085 175.378 176.300 0.271 0.000 1.160 143 D CA -0.506 53.655 54.000 0.268 0.000 0.858 143 D CB 2.471 43.447 40.800 0.293 0.000 1.610 143 D HN -0.105 nan 8.370 nan 0.000 0.481 144 C N 3.558 122.927 119.300 0.114 0.000 2.415 144 C HA 0.410 4.870 4.460 -0.001 0.000 0.369 144 C C 1.678 176.633 174.990 -0.057 0.000 1.279 144 C CA -0.462 58.434 59.018 -0.204 0.000 1.886 144 C CB -1.216 26.384 27.740 -0.233 0.000 2.468 144 C HN 0.721 nan 8.230 nan 0.000 0.553 145 I N 3.792 124.318 120.570 -0.073 0.000 3.645 145 I HA 0.459 4.629 4.170 -0.001 0.000 0.300 145 I C 0.753 176.882 176.117 0.021 0.000 1.260 145 I CA 0.572 61.905 61.300 0.055 0.000 1.365 145 I CB -0.417 37.688 38.000 0.175 0.000 1.077 145 I HN 0.760 nan 8.210 nan 0.000 0.439 146 G N 0.978 109.750 108.800 -0.047 0.000 2.349 146 G HA2 0.262 4.222 3.960 -0.001 0.000 0.294 146 G HA3 0.262 4.222 3.960 -0.001 0.000 0.294 146 G C -2.117 172.731 174.900 -0.086 0.000 1.380 146 G CA -0.673 44.407 45.100 -0.032 0.000 0.811 146 G HN 0.102 nan 8.290 nan 0.000 0.519 147 N N -0.730 117.849 118.700 -0.201 0.000 2.235 147 N HA 0.602 5.342 4.740 -0.001 0.000 0.293 147 N C -1.798 173.381 175.510 -0.551 0.000 1.083 147 N CA -0.271 52.577 53.050 -0.337 0.000 0.801 147 N CB 2.403 40.636 38.487 -0.423 0.000 1.559 147 N HN 0.487 nan 8.380 nan 0.000 0.472 148 W N 1.076 122.074 121.300 -0.504 0.000 2.915 148 W HA 0.547 5.207 4.660 -0.001 0.000 0.337 148 W C -0.607 175.677 176.519 -0.391 0.000 1.102 148 W CA -0.562 56.601 57.345 -0.304 0.000 1.224 148 W CB 1.487 30.845 29.460 -0.171 0.000 1.416 148 W HN 0.216 nan 8.180 nan 0.000 0.503 149 W N 2.136 123.566 121.300 0.216 0.000 2.761 149 W HA 0.524 5.183 4.660 -0.001 0.000 0.340 149 W C -0.249 176.337 176.519 0.111 0.000 1.072 149 W CA -1.291 56.142 57.345 0.146 0.000 1.215 149 W CB 2.208 31.703 29.460 0.057 0.000 1.420 149 W HN 0.071 nan 8.180 nan 0.000 0.519 150 R N 3.933 124.612 120.500 0.297 0.000 2.312 150 R HA 0.218 4.558 4.340 -0.001 0.000 0.310 150 R C -1.579 174.760 176.300 0.064 0.000 1.064 150 R CA -1.535 54.652 56.100 0.145 0.000 0.983 150 R CB 1.431 31.794 30.300 0.104 0.000 1.139 150 R HN 0.043 nan 8.270 nan 0.000 0.536 151 P HA -0.117 nan 4.420 nan 0.000 0.216 151 P C -0.683 176.497 177.300 -0.201 0.000 1.153 151 P CA 1.168 64.246 63.100 -0.036 0.000 0.848 151 P CB 0.298 32.018 31.700 0.034 0.000 0.787 152 N N -1.722 116.857 118.700 -0.201 0.000 2.653 152 N HA 0.378 5.117 4.740 -0.001 0.000 0.294 152 N C -0.784 174.454 175.510 -0.454 0.000 1.305 152 N CA -0.822 52.000 53.050 -0.380 0.000 0.827 152 N CB 0.334 38.709 38.487 -0.187 0.000 1.415 152 N HN -0.244 nan 8.380 nan 0.000 0.546 153 F N 0.653 120.512 119.950 -0.152 0.000 2.659 153 F HA 0.348 4.874 4.527 -0.001 0.000 0.360 153 F C 0.202 175.586 175.800 -0.694 0.000 1.218 153 F CA 0.104 57.991 58.000 -0.189 0.000 1.317 153 F CB -0.772 38.183 39.000 -0.075 0.000 1.697 153 F HN 0.345 nan 8.300 nan 0.000 0.637 154 E N 0.116 120.001 120.200 -0.526 0.000 2.437 154 E HA 0.303 4.653 4.350 -0.001 0.000 0.280 154 E C -1.965 174.509 176.600 -0.210 0.000 1.044 154 E CA -1.733 54.235 56.400 -0.720 0.000 0.826 154 E CB 1.713 31.206 29.700 -0.345 0.000 1.358 154 E HN -0.141 nan 8.360 nan 0.000 0.459 155 P HA -0.095 nan 4.420 nan 0.000 0.215 155 P C -2.164 175.142 177.300 0.010 0.000 1.163 155 P CA 1.220 64.397 63.100 0.128 0.000 0.894 155 P CB -0.916 30.835 31.700 0.085 0.000 0.791 156 P HA 0.018 nan 4.420 nan 0.000 0.262 156 P C -0.485 176.609 177.300 -0.343 0.000 1.182 156 P CA 1.061 64.023 63.100 -0.230 0.000 0.761 156 P CB 0.095 31.696 31.700 -0.164 0.000 0.795 157 Q N 1.908 121.424 119.800 -0.474 0.000 2.372 157 Q HA 0.537 4.876 4.340 -0.001 0.000 0.273 157 Q C -1.134 174.676 176.000 -0.316 0.000 1.078 157 Q CA -0.608 55.035 55.803 -0.266 0.000 0.806 157 Q CB 1.917 30.639 28.738 -0.026 0.000 1.332 157 Q HN 0.400 nan 8.270 nan 0.000 0.435 158 Y N 0.341 120.788 120.300 0.246 0.000 2.536 158 Y HA 0.357 4.907 4.550 -0.001 0.000 0.347 158 Y C -1.834 173.831 175.900 -0.392 0.000 1.000 158 Y CA -2.547 55.488 58.100 -0.108 0.000 1.051 158 Y CB 1.266 39.394 38.460 -0.553 0.000 1.259 158 Y HN 0.494 nan 8.280 nan 0.000 0.468 159 P HA 0.024 nan 4.420 nan 0.000 0.255 159 P C -1.332 175.889 177.300 -0.131 0.000 1.357 159 P CA 0.714 63.274 63.100 -0.899 0.000 0.839 159 P CB -0.317 30.779 31.700 -1.006 0.000 1.356 160 Y N -2.964 117.422 120.300 0.143 0.000 2.655 160 Y HA 0.584 5.134 4.550 -0.001 0.000 0.336 160 Y C -0.576 175.306 175.900 -0.030 0.000 1.154 160 Y CA -2.176 55.957 58.100 0.055 0.000 1.055 160 Y CB 0.340 38.760 38.460 -0.067 0.000 1.295 160 Y HN -0.393 nan 8.280 nan 0.000 0.465 161 I N 3.517 123.948 120.570 -0.231 0.000 2.301 161 I HA 0.355 4.524 4.170 -0.001 0.000 0.292 161 I C -2.272 173.818 176.117 -0.044 0.000 1.046 161 I CA -1.813 59.302 61.300 -0.308 0.000 1.282 161 I CB 0.844 38.432 38.000 -0.687 0.000 1.409 161 I HN 0.376 nan 8.210 nan 0.000 0.484 162 P HA -0.042 nan 4.420 nan 0.000 0.266 162 P C 0.524 177.780 177.300 -0.074 0.000 1.193 162 P CA -0.010 63.112 63.100 0.036 0.000 0.770 162 P CB 0.781 32.480 31.700 -0.001 0.000 0.836 163 A N 2.591 125.403 122.820 -0.013 0.000 2.125 163 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 163 A C 1.526 179.109 177.584 -0.002 0.000 1.156 163 A CA 1.326 53.342 52.037 -0.035 0.000 0.671 163 A CB -1.146 17.836 19.000 -0.030 0.000 0.794 163 A HN 0.782 nan 8.150 nan 0.000 0.459 164 H N -1.834 117.196 119.070 -0.065 0.000 2.551 164 H HA 0.317 4.872 4.556 -0.001 0.000 0.271 164 H C -0.139 175.161 175.328 -0.048 0.000 0.984 164 H CA -0.427 55.591 56.048 -0.051 0.000 1.164 164 H CB -0.261 29.474 29.762 -0.044 0.000 1.437 164 H HN 0.244 nan 8.280 nan 0.000 0.550 165 I N 3.075 123.356 120.570 -0.482 0.000 2.336 165 I HA 0.068 4.238 4.170 -0.001 0.000 0.292 165 I C 1.251 177.242 176.117 -0.210 0.000 0.991 165 I CA -0.043 61.018 61.300 -0.398 0.000 1.227 165 I CB 1.799 39.542 38.000 -0.428 0.000 1.366 165 I HN 0.188 nan 8.210 nan 0.000 0.466 166 T N 0.782 115.261 114.554 -0.127 0.000 3.018 166 T HA 0.114 4.463 4.350 -0.001 0.000 0.246 166 T C 0.883 175.564 174.700 -0.032 0.000 1.026 166 T CA 0.116 62.171 62.100 -0.076 0.000 1.081 166 T CB 0.102 68.950 68.868 -0.033 0.000 0.970 166 T HN 0.544 nan 8.240 nan 0.000 0.475 167 K N 2.747 123.151 120.400 0.006 0.000 2.682 167 K HA 0.615 4.935 4.320 -0.001 0.000 0.189 167 K C -3.053 173.600 176.600 0.089 0.000 1.062 167 K CA -2.214 54.152 56.287 0.131 0.000 0.997 167 K CB -0.360 32.296 32.500 0.260 0.000 1.405 167 K HN 0.409 nan 8.250 nan 0.000 0.588 168 P HA 0.108 nan 4.420 nan 0.000 0.268 168 P C -0.015 177.305 177.300 0.033 0.000 1.205 168 P CA -0.171 62.945 63.100 0.026 0.000 0.771 168 P CB 1.433 33.219 31.700 0.144 0.000 0.858 169 K N 1.116 121.392 120.400 -0.207 0.000 2.062 169 K HA -0.037 4.283 4.320 -0.001 0.000 0.205 169 K C 0.980 177.610 176.600 0.049 0.000 1.051 169 K CA 1.320 57.369 56.287 -0.395 0.000 0.941 169 K CB 0.066 32.180 32.500 -0.643 0.000 0.719 169 K HN 0.611 nan 8.250 nan 0.000 0.440 170 E N 0.041 120.317 120.200 0.127 0.000 2.317 170 E HA 0.164 4.514 4.350 -0.001 0.000 0.270 170 E C -1.443 175.303 176.600 0.243 0.000 0.885 170 E CA -0.535 55.978 56.400 0.188 0.000 0.760 170 E CB 1.626 31.404 29.700 0.131 0.000 1.227 170 E HN 0.216 nan 8.360 nan 0.000 0.434 171 H N 3.870 122.967 119.070 0.045 0.000 2.727 171 H HA 0.329 4.885 4.556 -0.001 0.000 0.330 171 H C -1.407 173.798 175.328 -0.204 0.000 0.986 171 H CA -0.811 55.113 56.048 -0.207 0.000 1.251 171 H CB 1.317 31.033 29.762 -0.077 0.000 1.493 171 H HN 0.329 nan 8.280 nan 0.000 0.515 172 K N 5.333 125.527 120.400 -0.343 0.000 2.265 172 K HA 0.244 4.564 4.320 -0.001 0.000 0.267 172 K C -1.142 175.241 176.600 -0.362 0.000 0.994 172 K CA -0.772 55.338 56.287 -0.295 0.000 0.860 172 K CB 1.120 33.554 32.500 -0.110 0.000 1.099 172 K HN 0.539 nan 8.250 nan 0.000 0.448 173 K N 4.691 124.871 120.400 -0.365 0.000 2.292 173 K HA 0.350 4.669 4.320 -0.001 0.000 0.257 173 K C -1.389 175.067 176.600 -0.239 0.000 0.940 173 K CA -0.734 55.362 56.287 -0.319 0.000 0.811 173 K CB 0.899 33.193 32.500 -0.344 0.000 1.120 173 K HN 0.374 nan 8.250 nan 0.000 0.428 174 L N 4.786 125.838 121.223 -0.285 0.000 2.317 174 L HA 0.541 4.880 4.340 -0.001 0.000 0.281 174 L C -1.048 175.589 176.870 -0.389 0.000 1.024 174 L CA -0.113 54.615 54.840 -0.187 0.000 0.810 174 L CB 1.007 43.041 42.059 -0.041 0.000 1.240 174 L HN 0.554 nan 8.230 nan 0.000 0.427 175 F N 2.230 122.179 119.950 -0.003 0.000 2.577 175 F HA 0.494 5.020 4.527 -0.001 0.000 0.318 175 F C -0.192 175.610 175.800 0.005 0.000 1.065 175 F CA -0.735 57.272 58.000 0.012 0.000 0.929 175 F CB 1.731 40.724 39.000 -0.012 0.000 1.237 175 F HN 0.165 nan 8.300 nan 0.000 0.468 176 L N 3.701 125.056 121.223 0.220 0.000 2.295 176 L HA 0.453 4.793 4.340 -0.001 0.000 0.288 176 L C -1.041 175.882 176.870 0.087 0.000 1.079 176 L CA -0.526 54.362 54.840 0.080 0.000 0.830 176 L CB 0.372 42.394 42.059 -0.061 0.000 1.200 176 L HN 0.350 nan 8.230 nan 0.000 0.438 177 V N 5.572 125.526 119.914 0.067 0.000 2.408 177 V HA 0.174 4.294 4.120 -0.001 0.000 0.267 177 V C 0.167 176.320 176.094 0.099 0.000 1.047 177 V CA -0.444 61.911 62.300 0.092 0.000 0.937 177 V CB 1.135 33.005 31.823 0.078 0.000 0.999 177 V HN 0.740 nan 8.190 nan 0.000 0.472 178 Q N 4.708 124.574 119.800 0.111 0.000 2.288 178 Q HA 0.527 4.866 4.340 -0.001 0.000 0.258 178 Q C -0.713 175.390 176.000 0.172 0.000 0.957 178 Q CA -0.174 55.699 55.803 0.116 0.000 0.919 178 Q CB 1.505 30.296 28.738 0.089 0.000 1.185 178 Q HN 0.618 nan 8.270 nan 0.000 0.408 179 L N 2.329 123.676 121.223 0.206 0.000 2.375 179 L HA 0.298 4.637 4.340 -0.001 0.000 0.268 179 L C 0.530 177.555 176.870 0.258 0.000 1.058 179 L CA -0.938 54.051 54.840 0.248 0.000 0.803 179 L CB 1.087 43.282 42.059 0.226 0.000 1.212 179 L HN 0.545 nan 8.230 nan 0.000 0.451 180 Q N 0.727 120.622 119.800 0.157 0.000 2.189 180 Q HA 0.071 4.411 4.340 -0.001 0.000 0.193 180 Q C 0.604 176.412 176.000 -0.321 0.000 1.034 180 Q CA -0.394 55.395 55.803 -0.023 0.000 1.062 180 Q CB 0.698 29.374 28.738 -0.103 0.000 1.118 180 Q HN 0.586 nan 8.270 nan 0.000 0.569 181 E N -0.077 119.714 120.200 -0.682 0.000 2.160 181 E HA -0.137 4.212 4.350 -0.001 0.000 0.195 181 E C -0.377 175.700 176.600 -0.872 0.000 0.991 181 E CA 1.220 56.880 56.400 -1.233 0.000 0.810 181 E CB 0.431 29.688 29.700 -0.739 0.000 0.742 181 E HN 0.235 nan 8.360 nan 0.000 0.466 182 K N -1.314 118.742 120.400 -0.574 0.000 2.532 182 K HA 0.684 5.003 4.320 -0.001 0.000 0.265 182 K C -1.610 174.768 176.600 -0.370 0.000 0.948 182 K CA -0.548 55.397 56.287 -0.569 0.000 0.842 182 K CB 2.375 34.622 32.500 -0.422 0.000 1.392 182 K HN -0.008 nan 8.250 nan 0.000 0.436 183 A N 1.366 123.962 122.820 -0.374 0.000 2.594 183 A HA 0.494 4.813 4.320 -0.001 0.000 0.296 183 A C -2.164 175.006 177.584 -0.690 0.000 1.056 183 A CA -0.708 51.030 52.037 -0.498 0.000 0.693 183 A CB 1.311 19.975 19.000 -0.560 0.000 1.278 183 A HN 0.509 nan 8.150 nan 0.000 0.408 184 L N 2.290 123.113 121.223 -0.666 0.000 2.264 184 L HA 0.835 5.174 4.340 -0.001 0.000 0.289 184 L C -1.368 175.114 176.870 -0.646 0.000 1.044 184 L CA -0.140 54.369 54.840 -0.551 0.000 0.807 184 L CB -0.211 41.670 42.059 -0.297 0.000 1.192 184 L HN 0.549 nan 8.230 nan 0.000 0.425 185 F N 3.447 123.302 119.950 -0.158 0.000 2.585 185 F HA 0.865 5.391 4.527 -0.001 0.000 0.350 185 F C 0.305 176.138 175.800 0.056 0.000 1.074 185 F CA -0.602 57.392 58.000 -0.010 0.000 1.032 185 F CB 1.395 40.434 39.000 0.065 0.000 1.330 185 F HN 0.520 nan 8.300 nan 0.000 0.495 186 A N 0.668 123.700 122.820 0.353 0.000 2.414 186 A HA 0.689 5.008 4.320 -0.001 0.000 0.286 186 A C -1.670 176.050 177.584 0.226 0.000 1.073 186 A CA -0.591 51.586 52.037 0.233 0.000 0.727 186 A CB 0.699 19.792 19.000 0.154 0.000 1.215 186 A HN 0.446 nan 8.150 nan 0.000 0.430 187 V N 3.462 123.507 119.914 0.218 0.000 2.481 187 V HA 0.375 4.494 4.120 -0.001 0.000 0.286 187 V C -2.299 173.873 176.094 0.131 0.000 1.042 187 V CA -1.865 60.536 62.300 0.168 0.000 0.928 187 V CB 1.522 33.441 31.823 0.161 0.000 0.986 187 V HN 0.736 nan 8.190 nan 0.000 0.462 188 P HA 0.118 nan 4.420 nan 0.000 0.267 188 P C 0.372 177.709 177.300 0.060 0.000 1.209 188 P CA -0.305 62.857 63.100 0.103 0.000 0.763 188 P CB 0.326 32.132 31.700 0.176 0.000 0.816 189 K N 2.818 123.213 120.400 -0.008 0.000 2.520 189 K HA -0.173 4.147 4.320 -0.001 0.000 0.197 189 K C 0.946 177.493 176.600 -0.088 0.000 1.043 189 K CA 1.322 57.594 56.287 -0.025 0.000 0.944 189 K CB -0.586 31.896 32.500 -0.029 0.000 0.770 189 K HN 0.310 nan 8.250 nan 0.000 0.480 190 N N -0.099 118.479 118.700 -0.203 0.000 2.353 190 N HA -0.068 4.671 4.740 -0.001 0.000 0.185 190 N C -0.456 174.807 175.510 -0.413 0.000 1.098 190 N CA 0.164 53.008 53.050 -0.343 0.000 0.872 190 N CB -0.066 38.098 38.487 -0.537 0.000 0.970 190 N HN 0.304 nan 8.380 nan 0.000 0.467 191 Y N 0.221 120.479 120.300 -0.069 0.000 2.567 191 Y HA 0.461 5.010 4.550 -0.001 0.000 0.333 191 Y C 0.340 176.216 175.900 -0.039 0.000 1.106 191 Y CA -1.127 56.941 58.100 -0.053 0.000 1.157 191 Y CB 1.760 40.192 38.460 -0.046 0.000 1.277 191 Y HN -0.269 nan 8.280 nan 0.000 0.490 192 K N 1.892 122.385 120.400 0.156 0.000 2.324 192 K HA 0.503 4.822 4.320 -0.001 0.000 0.253 192 K C -1.831 174.787 176.600 0.031 0.000 0.932 192 K CA -0.732 55.595 56.287 0.067 0.000 0.799 192 K CB 1.424 33.948 32.500 0.040 0.000 1.154 192 K HN 0.697 nan 8.250 nan 0.000 0.425 193 L N 6.167 127.358 121.223 -0.054 0.000 2.257 193 L HA 0.387 4.726 4.340 -0.001 0.000 0.290 193 L C -0.514 176.238 176.870 -0.197 0.000 1.044 193 L CA -0.654 54.088 54.840 -0.164 0.000 0.810 193 L CB 1.150 43.010 42.059 -0.332 0.000 1.193 193 L HN 0.526 nan 8.230 nan 0.000 0.425 194 V N 2.308 122.164 119.914 -0.097 0.000 3.103 194 V HA 0.945 5.064 4.120 -0.001 0.000 0.318 194 V C -0.290 175.745 176.094 -0.098 0.000 1.114 194 V CA -0.476 61.785 62.300 -0.065 0.000 1.020 194 V CB 1.776 33.644 31.823 0.075 0.000 1.085 194 V HN 0.809 nan 8.190 nan 0.000 0.446 195 A N 1.677 124.461 122.820 -0.061 0.000 2.323 195 A HA 0.901 5.221 4.320 -0.001 0.000 0.305 195 A C 0.083 177.675 177.584 0.013 0.000 1.275 195 A CA -0.116 51.905 52.037 -0.027 0.000 0.804 195 A CB 0.439 19.429 19.000 -0.016 0.000 1.152 195 A HN 2.087 nan 8.150 nan 0.000 0.487 196 A N 5.389 128.127 122.820 -0.135 0.000 2.269 196 A HA 0.725 5.045 4.320 -0.001 0.000 0.302 196 A C -2.416 174.880 177.584 -0.481 0.000 1.266 196 A CA -1.619 50.229 52.037 -0.314 0.000 0.894 196 A CB -0.033 18.658 19.000 -0.514 0.000 1.147 196 A HN 0.580 nan 8.150 nan 0.000 0.537 197 P HA 0.084 nan 4.420 nan 0.000 0.272 197 P C 0.937 177.703 177.300 -0.890 0.000 1.223 197 P CA -0.278 62.054 63.100 -1.280 0.000 0.784 197 P CB 0.785 31.617 31.700 -1.446 0.000 0.923 198 L N 1.396 122.255 121.223 -0.607 0.000 2.079 198 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 198 L C 2.511 179.242 176.870 -0.230 0.000 1.081 198 L CA 1.855 56.505 54.840 -0.317 0.000 0.752 198 L CB -1.016 40.957 42.059 -0.143 0.000 0.896 198 L HN 0.386 nan 8.230 nan 0.000 0.433 199 F N 0.394 120.281 119.950 -0.105 0.000 2.293 199 F HA -0.125 4.402 4.527 -0.001 0.000 0.300 199 F C 2.319 178.117 175.800 -0.003 0.000 1.086 199 F CA 1.124 59.109 58.000 -0.025 0.000 1.375 199 F CB -0.815 38.164 39.000 -0.035 0.000 1.045 199 F HN 0.011 nan 8.300 nan 0.000 0.516 200 E N 1.439 121.330 120.200 -0.515 0.000 2.152 200 E HA -0.088 4.261 4.350 -0.001 0.000 0.192 200 E C 1.825 178.324 176.600 -0.167 0.000 0.983 200 E CA 1.437 57.687 56.400 -0.251 0.000 0.818 200 E CB -0.505 28.916 29.700 -0.465 0.000 0.758 200 E HN 0.578 nan 8.360 nan 0.000 0.467 201 L N -0.554 120.485 121.223 -0.307 0.000 2.127 201 L HA 0.031 4.370 4.340 -0.001 0.000 0.203 201 L C 0.881 177.726 176.870 -0.041 0.000 1.080 201 L CA 0.126 54.780 54.840 -0.310 0.000 0.768 201 L CB -0.507 41.316 42.059 -0.392 0.000 0.924 201 L HN 0.153 nan 8.230 nan 0.000 0.444 202 Y N 2.482 122.734 120.300 -0.081 0.000 2.717 202 Y HA -0.132 4.418 4.550 -0.001 0.000 0.330 202 Y C 0.797 176.714 175.900 0.029 0.000 1.217 202 Y CA 0.018 58.113 58.100 -0.009 0.000 1.506 202 Y CB -0.084 38.388 38.460 0.021 0.000 1.268 202 Y HN 0.180 nan 8.280 nan 0.000 0.561 203 D N 3.469 123.499 120.400 -0.617 0.000 2.737 203 D HA -0.288 4.351 4.640 -0.001 0.000 0.233 203 D C -1.066 175.148 176.300 -0.144 0.000 1.155 203 D CA 1.194 54.931 54.000 -0.437 0.000 0.667 203 D CB -1.309 39.176 40.800 -0.526 0.000 1.060 203 D HN 0.613 nan 8.370 nan 0.000 0.427 204 N N -0.949 117.717 118.700 -0.057 0.000 2.757 204 N HA 0.506 5.245 4.740 -0.001 0.000 0.296 204 N C 0.800 176.335 175.510 0.042 0.000 1.874 204 N CA 0.300 53.368 53.050 0.030 0.000 0.885 204 N CB 0.271 38.837 38.487 0.132 0.000 1.242 204 N HN 0.152 nan 8.380 nan 0.000 0.488 205 A N 1.240 124.054 122.820 -0.010 0.000 1.929 205 A HA 0.113 4.433 4.320 -0.001 0.000 0.216 205 A C -0.489 177.073 177.584 -0.037 0.000 1.176 205 A CA 0.900 52.926 52.037 -0.019 0.000 0.628 205 A CB -0.848 18.137 19.000 -0.025 0.000 0.816 205 A HN 0.372 nan 8.150 nan 0.000 0.444 206 P HA -0.149 nan 4.420 nan 0.000 0.216 206 P C 1.653 178.887 177.300 -0.111 0.000 1.153 206 P CA 1.983 65.050 63.100 -0.055 0.000 0.858 206 P CB -0.364 31.313 31.700 -0.039 0.000 0.789 207 G N -2.937 105.762 108.800 -0.168 0.000 2.464 207 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.217 207 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.217 207 G C 0.709 175.170 174.900 -0.732 0.000 1.138 207 G CA 0.585 45.412 45.100 -0.455 0.000 0.793 207 G HN 0.265 nan 8.290 nan 0.000 0.539 208 Y N -0.631 119.602 120.300 -0.111 0.000 2.476 208 Y HA 0.419 4.968 4.550 -0.001 0.000 0.261 208 Y C 1.318 177.108 175.900 -0.183 0.000 1.077 208 Y CA -0.302 57.699 58.100 -0.165 0.000 1.240 208 Y CB 0.938 39.259 38.460 -0.231 0.000 1.317 208 Y HN 0.405 nan 8.280 nan 0.000 0.540 209 G N 1.444 110.211 108.800 -0.055 0.000 2.746 209 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.685 209 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.685 209 G C -2.139 172.671 174.900 -0.150 0.000 1.350 209 G CA -0.459 44.569 45.100 -0.119 0.000 0.837 209 G HN -0.034 nan 8.290 nan 0.000 0.564 210 P HA 0.049 nan 4.420 nan 0.000 0.225 210 P C 1.891 178.938 177.300 -0.422 0.000 1.156 210 P CA 1.208 64.180 63.100 -0.212 0.000 0.787 210 P CB 0.160 31.757 31.700 -0.172 0.000 0.802 211 I N -0.969 119.186 120.570 -0.691 0.000 2.429 211 I HA -0.062 4.108 4.170 -0.001 0.000 0.247 211 I C 2.551 178.460 176.117 -0.347 0.000 1.099 211 I CA 0.864 61.659 61.300 -0.842 0.000 1.422 211 I CB -0.428 36.922 38.000 -1.082 0.000 1.112 211 I HN -0.201 nan 8.210 nan 0.000 0.430 212 I N 1.203 121.609 120.570 -0.274 0.000 2.353 212 I HA -0.213 3.957 4.170 -0.001 0.000 0.248 212 I C 2.630 178.649 176.117 -0.164 0.000 1.119 212 I CA 1.399 62.580 61.300 -0.198 0.000 1.417 212 I CB -0.227 37.664 38.000 -0.182 0.000 1.078 212 I HN 0.270 nan 8.210 nan 0.000 0.421 213 S N -0.044 115.590 115.700 -0.109 0.000 2.481 213 S HA -0.081 4.388 4.470 -0.001 0.000 0.231 213 S C 1.673 176.266 174.600 -0.013 0.000 0.996 213 S CA 0.831 58.991 58.200 -0.065 0.000 0.942 213 S CB -0.463 62.723 63.200 -0.023 0.000 0.768 213 S HN 0.498 nan 8.310 nan 0.000 0.520 214 S N 0.370 116.084 115.700 0.025 0.000 2.582 214 S HA 0.394 4.863 4.470 -0.001 0.000 0.234 214 S C 1.192 175.874 174.600 0.137 0.000 0.961 214 S CA -0.496 57.779 58.200 0.124 0.000 0.953 214 S CB -0.486 62.850 63.200 0.227 0.000 0.800 214 S HN 0.428 nan 8.310 nan 0.000 0.471 215 L N 0.867 122.130 121.223 0.067 0.000 2.141 215 L HA 0.082 4.422 4.340 -0.001 0.000 0.209 215 L C -0.905 176.030 176.870 0.109 0.000 1.094 215 L CA 0.761 55.645 54.840 0.073 0.000 0.763 215 L CB -1.187 40.868 42.059 -0.007 0.000 0.908 215 L HN 0.259 nan 8.230 nan 0.000 0.437 216 P HA -0.158 nan 4.420 nan 0.000 0.217 216 P C 1.312 178.700 177.300 0.146 0.000 1.150 216 P CA 1.084 64.258 63.100 0.123 0.000 0.832 216 P CB 0.131 31.913 31.700 0.137 0.000 0.787 217 Q N -0.801 119.103 119.800 0.173 0.000 2.079 217 Q HA -0.063 4.277 4.340 -0.001 0.000 0.200 217 Q C 2.140 178.210 176.000 0.116 0.000 0.974 217 Q CA 1.258 57.148 55.803 0.146 0.000 0.840 217 Q CB -0.974 27.865 28.738 0.170 0.000 0.898 217 Q HN 0.233 nan 8.270 nan 0.000 0.430 218 L N -0.159 121.148 121.223 0.141 0.000 2.056 218 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 218 L C 2.008 178.990 176.870 0.186 0.000 1.078 218 L CA 0.846 55.767 54.840 0.136 0.000 0.749 218 L CB -0.573 41.587 42.059 0.168 0.000 0.901 218 L HN 0.257 nan 8.230 nan 0.000 0.433 219 L N -0.107 121.279 121.223 0.272 0.000 2.353 219 L HA -0.132 4.207 4.340 -0.001 0.000 0.220 219 L C 2.750 179.855 176.870 0.392 0.000 1.133 219 L CA 1.224 56.359 54.840 0.492 0.000 0.798 219 L CB -0.812 41.537 42.059 0.485 0.000 0.922 219 L HN 0.405 nan 8.230 nan 0.000 0.445 220 S N 0.940 116.740 115.700 0.167 0.000 2.481 220 S HA -0.166 4.304 4.470 -0.001 0.000 0.231 220 S C 2.028 176.584 174.600 -0.074 0.000 0.996 220 S CA 0.492 58.744 58.200 0.087 0.000 0.942 220 S CB -0.278 62.959 63.200 0.062 0.000 0.768 220 S HN 0.611 nan 8.310 nan 0.000 0.520 221 R N -0.409 119.938 120.500 -0.256 0.000 2.235 221 R HA 0.141 4.480 4.340 -0.001 0.000 0.213 221 R C -0.484 175.536 176.300 -0.467 0.000 1.059 221 R CA 0.238 56.103 56.100 -0.392 0.000 0.997 221 R CB -0.532 29.463 30.300 -0.509 0.000 0.884 221 R HN 0.396 nan 8.270 nan 0.000 0.462 222 F N 2.506 122.271 119.950 -0.310 0.000 2.420 222 F HA 0.186 4.713 4.527 -0.001 0.000 0.352 222 F C 0.605 175.972 175.800 -0.721 0.000 1.108 222 F CA -1.334 56.329 58.000 -0.562 0.000 1.162 222 F CB 0.743 39.227 39.000 -0.861 0.000 1.118 222 F HN 0.047 nan 8.300 nan 0.000 0.510 223 N N 4.339 122.871 118.700 -0.280 0.000 2.402 223 N HA 0.108 4.848 4.740 -0.001 0.000 0.252 223 N C -1.233 174.101 175.510 -0.294 0.000 1.118 223 N CA -0.268 52.644 53.050 -0.231 0.000 0.945 223 N CB 0.225 38.649 38.487 -0.104 0.000 1.147 223 N HN 0.238 nan 8.380 nan 0.000 0.495 224 F N 3.280 123.164 119.950 -0.110 0.000 2.384 224 F HA 0.396 4.923 4.527 -0.001 0.000 0.338 224 F C 0.712 176.177 175.800 -0.558 0.000 1.103 224 F CA -0.738 57.052 58.000 -0.351 0.000 1.157 224 F CB 0.815 39.512 39.000 -0.505 0.000 1.167 224 F HN 0.257 nan 8.300 nan 0.000 0.529 225 I N 3.662 124.027 120.570 -0.342 0.000 2.339 225 I HA 0.135 4.305 4.170 -0.001 0.000 0.290 225 I C -0.797 174.970 176.117 -0.584 0.000 0.994 225 I CA -1.269 59.802 61.300 -0.383 0.000 1.191 225 I CB 0.698 38.579 38.000 -0.198 0.000 1.343 225 I HN 0.447 nan 8.210 nan 0.000 0.458 226 Y N 4.853 125.026 120.300 -0.211 0.000 2.691 226 Y HA 0.239 4.788 4.550 -0.001 0.000 0.338 226 Y C 0.878 176.614 175.900 -0.273 0.000 1.148 226 Y CA -0.536 57.264 58.100 -0.500 0.000 1.430 226 Y CB -0.482 37.606 38.460 -0.619 0.000 1.303 226 Y HN 0.413 nan 8.280 nan 0.000 0.499 227 N N 4.231 122.867 118.700 -0.106 0.000 2.475 227 N HA 0.141 4.880 4.740 -0.001 0.000 0.267 227 N C -0.229 175.428 175.510 0.245 0.000 1.169 227 N CA -0.053 53.013 53.050 0.027 0.000 0.947 227 N CB 1.255 39.663 38.487 -0.131 0.000 1.061 227 N HN 0.501 nan 8.380 nan 0.000 0.466 228 L N 0.784 122.119 121.223 0.187 0.000 2.453 228 L HA 0.190 4.529 4.340 -0.001 0.000 0.261 228 L C 1.330 178.264 176.870 0.107 0.000 1.179 228 L CA -0.426 54.520 54.840 0.177 0.000 0.813 228 L CB 0.438 42.579 42.059 0.137 0.000 1.110 228 L HN 0.447 nan 8.230 nan 0.000 0.466 229 E N 0.325 120.528 120.200 0.005 0.000 2.418 229 E HA -0.084 4.266 4.350 -0.001 0.000 0.261 229 E C -1.019 175.462 176.600 -0.198 0.000 1.070 229 E CA -0.159 56.160 56.400 -0.135 0.000 0.931 229 E CB 0.534 30.064 29.700 -0.282 0.000 0.954 229 E HN 0.453 nan 8.360 nan 0.000 0.439 230 H N 1.851 120.767 119.070 -0.258 0.000 2.488 230 H HA 0.272 4.827 4.556 -0.001 0.000 0.322 230 H C -1.010 174.172 175.328 -0.243 0.000 1.078 230 H CA -0.290 55.644 56.048 -0.190 0.000 1.260 230 H CB 0.616 30.325 29.762 -0.088 0.000 1.425 230 H HN 0.480 nan 8.280 nan 0.000 0.471 231 H N 0.000 118.726 119.070 -0.574 0.000 2.539 231 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 231 H CA 0.000 55.862 56.048 -0.310 0.000 1.023 231 H CB 0.000 29.648 29.762 -0.191 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496