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 2igc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFXNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.779 176.300 -0.869 0.000 1.140 1 M CA 0.000 54.791 55.300 -0.849 0.000 0.988 1 M CB 0.000 31.734 32.600 -1.443 0.000 1.302 2 N N 1.953 120.209 118.700 -0.739 0.000 3.116 2 N HA 0.433 5.173 4.740 -0.000 0.000 0.244 2 N C -0.255 175.108 175.510 -0.245 0.000 1.485 2 N CA -0.737 52.128 53.050 -0.308 0.000 0.884 2 N CB 0.265 38.720 38.487 -0.054 0.000 1.415 2 N HN 0.579 nan 8.380 nan 0.000 0.524 3 I N -0.303 120.245 120.570 -0.037 0.000 2.335 3 I HA 0.039 4.209 4.170 -0.000 0.000 0.251 3 I C 1.028 177.016 176.117 -0.214 0.000 1.129 3 I CA 1.348 62.572 61.300 -0.127 0.000 1.402 3 I CB -0.516 37.378 38.000 -0.176 0.000 1.069 3 I HN 0.602 nan 8.210 nan 0.000 0.424 4 F N 0.947 120.825 119.950 -0.120 0.000 2.146 4 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 4 F C 2.505 178.350 175.800 0.075 0.000 1.096 4 F CA 1.755 59.742 58.000 -0.021 0.000 1.275 4 F CB -0.681 38.289 39.000 -0.050 0.000 1.008 4 F HN 0.106 nan 8.300 nan 0.000 0.480 5 E N -0.199 120.058 120.200 0.094 0.000 2.106 5 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 5 E C 2.208 178.734 176.600 -0.122 0.000 0.984 5 E CA 1.182 57.563 56.400 -0.033 0.000 0.806 5 E CB -0.260 29.346 29.700 -0.157 0.000 0.750 5 E HN 0.429 nan 8.360 nan 0.000 0.458 6 M N 0.678 120.117 119.600 -0.270 0.000 2.077 6 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 6 M C 2.114 178.316 176.300 -0.163 0.000 1.070 6 M CA 1.500 56.551 55.300 -0.414 0.000 1.125 6 M CB 0.018 32.310 32.600 -0.513 0.000 1.339 6 M HN 0.118 nan 8.290 nan 0.000 0.409 7 L N -0.190 120.971 121.223 -0.104 0.000 2.141 7 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 7 L C 2.612 179.423 176.870 -0.098 0.000 1.094 7 L CA 0.831 55.609 54.840 -0.103 0.000 0.763 7 L CB -0.556 41.377 42.059 -0.210 0.000 0.908 7 L HN 0.332 nan 8.230 nan 0.000 0.437 8 R N 0.933 121.406 120.500 -0.046 0.000 2.096 8 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 8 R C 1.974 178.233 176.300 -0.069 0.000 1.127 8 R CA 1.639 57.646 56.100 -0.155 0.000 0.968 8 R CB -0.585 29.677 30.300 -0.064 0.000 0.861 8 R HN 0.268 nan 8.270 nan 0.000 0.440 9 I N 0.488 121.060 120.570 0.003 0.000 2.179 9 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 9 I C 1.432 177.594 176.117 0.074 0.000 1.088 9 I CA 1.661 62.999 61.300 0.063 0.000 1.357 9 I CB -0.286 37.822 38.000 0.179 0.000 1.051 9 I HN 0.184 nan 8.210 nan 0.000 0.409 10 D N 0.206 120.670 120.400 0.107 0.000 2.183 10 D HA -0.112 4.528 4.640 -0.000 0.000 0.203 10 D C 2.049 178.393 176.300 0.073 0.000 0.969 10 D CA 0.973 55.044 54.000 0.118 0.000 0.842 10 D CB -0.016 40.887 40.800 0.173 0.000 0.957 10 D HN 0.325 nan 8.370 nan 0.000 0.484 11 E N -0.055 120.159 120.200 0.022 0.000 2.389 11 E HA 0.227 4.577 4.350 -0.000 0.000 0.199 11 E C 1.313 177.922 176.600 0.015 0.000 0.978 11 E CA 0.408 56.839 56.400 0.052 0.000 0.912 11 E CB 0.849 30.570 29.700 0.035 0.000 0.907 11 E HN 0.179 nan 8.360 nan 0.000 0.494 12 G N 1.565 110.338 108.800 -0.045 0.000 2.741 12 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.222 12 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.222 12 G C -0.973 173.869 174.900 -0.098 0.000 1.364 12 G CA -0.147 44.908 45.100 -0.074 0.000 0.866 12 G HN 0.178 nan 8.290 nan 0.000 0.555 13 L N -0.077 121.087 121.223 -0.098 0.000 2.482 13 L HA 0.857 5.197 4.340 -0.000 0.000 0.269 13 L C -0.183 176.640 176.870 -0.078 0.000 0.967 13 L CA -0.584 54.211 54.840 -0.075 0.000 0.851 13 L CB 1.604 43.620 42.059 -0.072 0.000 1.242 13 L HN 0.833 nan 8.230 nan 0.000 0.404 14 R N 5.230 125.705 120.500 -0.041 0.000 2.628 14 R HA 0.528 4.868 4.340 -0.000 0.000 0.288 14 R C -0.136 176.210 176.300 0.078 0.000 0.980 14 R CA -0.745 55.325 56.100 -0.049 0.000 0.891 14 R CB 2.013 32.155 30.300 -0.264 0.000 1.188 14 R HN 0.683 nan 8.270 nan 0.000 0.450 15 L N 1.550 122.807 121.223 0.056 0.000 2.640 15 L HA 0.244 4.584 4.340 -0.000 0.000 0.230 15 L C -0.041 176.881 176.870 0.087 0.000 1.123 15 L CA 0.539 55.421 54.840 0.070 0.000 0.900 15 L CB 0.006 42.087 42.059 0.036 0.000 1.146 15 L HN 0.369 nan 8.230 nan 0.000 0.484 16 K N 0.456 120.926 120.400 0.117 0.000 2.259 16 K HA 0.500 4.820 4.320 -0.000 0.000 0.249 16 K C -0.380 176.344 176.600 0.208 0.000 0.942 16 K CA -0.890 55.469 56.287 0.121 0.000 0.816 16 K CB 2.662 35.215 32.500 0.088 0.000 1.155 16 K HN -0.109 nan 8.250 nan 0.000 0.428 17 I N 3.297 123.955 120.570 0.147 0.000 2.752 17 I HA -0.095 4.075 4.170 -0.000 0.000 0.289 17 I C -0.210 176.065 176.117 0.263 0.000 1.197 17 I CA 0.460 61.849 61.300 0.148 0.000 1.432 17 I CB -0.298 37.717 38.000 0.025 0.000 1.359 17 I HN 0.578 nan 8.210 nan 0.000 0.571 18 Y N 4.185 124.583 120.300 0.163 0.000 2.638 18 Y HA 0.647 5.197 4.550 -0.000 0.000 0.339 18 Y C -1.128 174.886 175.900 0.190 0.000 1.084 18 Y CA -1.588 56.608 58.100 0.160 0.000 1.068 18 Y CB 0.939 39.457 38.460 0.096 0.000 1.294 18 Y HN 0.262 nan 8.280 nan 0.000 0.480 19 K N 2.310 122.832 120.400 0.204 0.000 2.183 19 K HA 0.205 4.525 4.320 -0.000 0.000 0.274 19 K C -0.827 175.837 176.600 0.105 0.000 1.009 19 K CA -0.830 55.456 56.287 -0.002 0.000 0.888 19 K CB 0.957 33.408 32.500 -0.080 0.000 1.078 19 K HN 0.808 nan 8.250 nan 0.000 0.459 20 D N 0.657 121.046 120.400 -0.018 0.000 2.398 20 D HA -0.073 4.567 4.640 -0.000 0.000 0.264 20 D C 1.119 177.442 176.300 0.039 0.000 1.263 20 D CA -0.232 53.825 54.000 0.094 0.000 1.037 20 D CB 0.056 40.890 40.800 0.056 0.000 1.101 20 D HN 0.560 nan 8.370 nan 0.000 0.551 21 T N -3.199 111.388 114.554 0.055 0.000 2.962 21 T HA -0.112 4.238 4.350 -0.000 0.000 0.270 21 T C 1.047 175.702 174.700 -0.075 0.000 1.088 21 T CA 0.797 62.902 62.100 0.009 0.000 1.127 21 T CB -0.225 68.669 68.868 0.042 0.000 0.883 21 T HN 0.389 nan 8.240 nan 0.000 0.493 22 E N 0.908 121.016 120.200 -0.153 0.000 2.479 22 E HA 0.245 4.595 4.350 -0.000 0.000 0.193 22 E C 1.565 177.781 176.600 -0.639 0.000 1.049 22 E CA 0.503 56.681 56.400 -0.370 0.000 0.870 22 E CB 0.102 29.544 29.700 -0.430 0.000 0.944 22 E HN 0.747 nan 8.360 nan 0.000 0.492 23 G N 1.108 109.656 108.800 -0.420 0.000 2.141 23 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.242 23 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.242 23 G C -0.097 174.552 174.900 -0.419 0.000 0.982 23 G CA 0.025 44.889 45.100 -0.393 0.000 0.662 23 G HN 0.313 nan 8.290 nan 0.000 0.527 24 Y N -0.595 119.592 120.300 -0.189 0.000 2.361 24 Y HA 0.571 5.121 4.550 0.000 0.000 0.332 24 Y C 0.914 176.667 175.900 -0.245 0.000 1.101 24 Y CA -1.488 56.472 58.100 -0.233 0.000 1.137 24 Y CB 0.960 39.345 38.460 -0.125 0.000 1.207 24 Y HN 0.162 nan 8.280 nan 0.000 0.463 25 Y N 1.874 122.220 120.300 0.077 0.000 2.620 25 Y HA 0.150 4.700 4.550 -0.000 0.000 0.330 25 Y C 0.516 176.333 175.900 -0.139 0.000 1.186 25 Y CA 0.401 58.468 58.100 -0.054 0.000 1.467 25 Y CB 0.571 39.020 38.460 -0.019 0.000 1.262 25 Y HN 0.534 nan 8.280 nan 0.000 0.550 26 T N 4.513 118.975 114.554 -0.154 0.000 2.843 26 T HA 0.658 5.008 4.350 -0.000 0.000 0.302 26 T C -1.309 173.189 174.700 -0.337 0.000 1.232 26 T CA -0.721 61.185 62.100 -0.323 0.000 1.009 26 T CB 2.083 70.587 68.868 -0.607 0.000 1.254 26 T HN 0.557 nan 8.240 nan 0.000 0.504 27 I N -0.545 120.004 120.570 -0.035 0.000 3.181 27 I HA 0.582 4.752 4.170 -0.000 0.000 0.311 27 I C 0.488 176.785 176.117 0.300 0.000 1.287 27 I CA 0.326 61.740 61.300 0.191 0.000 0.958 27 I CB 1.639 39.733 38.000 0.157 0.000 1.294 27 I HN 0.936 nan 8.210 nan 0.000 0.467 28 G N 4.004 112.974 108.800 0.284 0.000 2.531 28 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.274 28 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.274 28 G C -0.201 174.801 174.900 0.169 0.000 1.159 28 G CA 0.243 45.454 45.100 0.184 0.000 0.969 28 G HN 0.740 nan 8.290 nan 0.000 0.554 29 I N 2.670 123.294 120.570 0.090 0.000 2.325 29 I HA 0.469 4.639 4.170 -0.000 0.000 0.285 29 I C 1.414 177.641 176.117 0.183 0.000 1.128 29 I CA 0.754 62.009 61.300 -0.075 0.000 1.261 29 I CB 0.159 37.772 38.000 -0.645 0.000 1.529 29 I HN 1.836 nan 8.210 nan 0.000 0.557 30 G N 2.801 111.787 108.800 0.309 0.000 2.198 30 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 30 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 30 G C 0.165 175.257 174.900 0.320 0.000 1.025 30 G CA 0.004 45.344 45.100 0.400 0.000 0.769 30 G HN 0.748 nan 8.290 nan 0.000 0.507 31 H N -0.287 118.889 119.070 0.176 0.000 3.004 31 H HA 0.502 5.058 4.556 -0.000 0.000 0.267 31 H C 0.699 176.026 175.328 -0.000 0.000 1.165 31 H CA -0.781 55.310 56.048 0.072 0.000 1.450 31 H CB 0.338 30.159 29.762 0.099 0.000 1.488 31 H HN 0.349 nan 8.280 nan 0.000 0.478 32 L N 5.798 126.783 121.223 -0.397 0.000 2.462 32 L HA 0.044 4.384 4.340 -0.000 0.000 0.272 32 L C -0.048 176.593 176.870 -0.380 0.000 1.166 32 L CA 0.507 55.167 54.840 -0.300 0.000 0.880 32 L CB 0.198 42.113 42.059 -0.240 0.000 1.142 32 L HN 0.857 nan 8.230 nan 0.000 0.473 33 L N 3.181 124.321 121.223 -0.138 0.000 2.145 33 L HA 0.222 4.562 4.340 -0.000 0.000 0.201 33 L C 0.856 177.690 176.870 -0.059 0.000 1.075 33 L CA 0.867 55.678 54.840 -0.048 0.000 0.773 33 L CB -0.097 41.995 42.059 0.055 0.000 0.936 33 L HN 0.813 nan 8.230 nan 0.000 0.451 34 T N -2.064 112.459 114.554 -0.051 0.000 2.831 34 T HA 0.181 4.531 4.350 -0.000 0.000 0.333 34 T C -0.556 174.051 174.700 -0.154 0.000 1.684 34 T CA -0.660 61.395 62.100 -0.076 0.000 1.049 34 T CB 1.377 70.245 68.868 -0.000 0.000 1.518 34 T HN -0.016 nan 8.240 nan 0.000 0.491 35 K N 1.043 121.270 120.400 -0.289 0.000 2.374 35 K HA 0.221 4.541 4.320 -0.000 0.000 0.196 35 K C 0.833 177.334 176.600 -0.164 0.000 1.023 35 K CA -0.127 55.827 56.287 -0.556 0.000 1.103 35 K CB 0.464 32.486 32.500 -0.796 0.000 0.848 35 K HN 0.464 nan 8.250 nan 0.000 0.528 36 S N 2.361 118.037 115.700 -0.041 0.000 2.560 36 S HA 0.074 4.544 4.470 -0.000 0.000 0.284 36 S C -1.569 173.112 174.600 0.135 0.000 1.327 36 S CA -1.273 56.955 58.200 0.047 0.000 1.055 36 S CB 0.655 63.889 63.200 0.055 0.000 0.868 36 S HN 0.041 nan 8.310 nan 0.000 0.506 37 P HA 0.066 nan 4.420 nan 0.000 0.245 37 P C 0.024 177.485 177.300 0.269 0.000 1.212 37 P CA 0.121 63.314 63.100 0.154 0.000 0.774 37 P CB -0.101 31.653 31.700 0.089 0.000 0.999 38 S N 0.564 116.397 115.700 0.222 0.000 2.439 38 S HA 0.173 4.643 4.470 -0.000 0.000 0.282 38 S C 1.095 175.754 174.600 0.098 0.000 1.170 38 S CA -0.725 57.568 58.200 0.155 0.000 1.054 38 S CB 0.093 63.336 63.200 0.071 0.000 0.956 38 S HN -0.139 nan 8.310 nan 0.000 0.490 39 L N 6.059 127.261 121.223 -0.035 0.000 2.079 39 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 39 L C 1.935 178.660 176.870 -0.242 0.000 1.081 39 L CA 1.889 56.467 54.840 -0.437 0.000 0.752 39 L CB -0.923 40.932 42.059 -0.339 0.000 0.896 39 L HN 0.676 nan 8.230 nan 0.000 0.433 40 N N -0.064 118.574 118.700 -0.104 0.000 2.166 40 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 40 N C 1.828 177.305 175.510 -0.055 0.000 1.019 40 N CA 1.456 54.465 53.050 -0.069 0.000 0.856 40 N CB -0.337 38.130 38.487 -0.033 0.000 0.993 40 N HN 0.524 nan 8.380 nan 0.000 0.426 41 A N 0.931 123.731 122.820 -0.032 0.000 1.902 41 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 41 A C 2.362 179.933 177.584 -0.023 0.000 1.181 41 A CA 1.935 53.965 52.037 -0.011 0.000 0.623 41 A CB -0.785 18.226 19.000 0.019 0.000 0.818 41 A HN 0.316 nan 8.150 nan 0.000 0.443 42 A N -0.224 122.562 122.820 -0.057 0.000 1.902 42 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 42 A C 2.101 179.642 177.584 -0.072 0.000 1.181 42 A CA 1.813 53.810 52.037 -0.066 0.000 0.623 42 A CB -0.412 18.472 19.000 -0.193 0.000 0.818 42 A HN 0.550 nan 8.150 nan 0.000 0.443 43 K N -0.447 119.891 120.400 -0.104 0.000 2.057 43 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 43 K C 2.437 179.018 176.600 -0.031 0.000 1.049 43 K CA 1.360 57.608 56.287 -0.065 0.000 0.931 43 K CB -0.224 32.234 32.500 -0.071 0.000 0.714 43 K HN 0.441 nan 8.250 nan 0.000 0.440 44 S N 0.951 116.634 115.700 -0.028 0.000 2.368 44 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 44 S C 1.800 176.399 174.600 -0.001 0.000 1.030 44 S CA 1.175 59.368 58.200 -0.013 0.000 0.999 44 S CB -0.106 63.087 63.200 -0.011 0.000 0.844 44 S HN 0.195 nan 8.310 nan 0.000 0.459 45 E N 0.854 121.057 120.200 0.005 0.000 2.085 45 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 45 E C 2.078 178.704 176.600 0.043 0.000 0.994 45 E CA 0.976 57.391 56.400 0.026 0.000 0.801 45 E CB -0.621 29.097 29.700 0.031 0.000 0.743 45 E HN 0.481 nan 8.360 nan 0.000 0.453 46 L N 1.905 123.148 121.223 0.034 0.000 2.046 46 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 46 L C 1.500 178.378 176.870 0.012 0.000 1.077 46 L CA 1.939 56.800 54.840 0.034 0.000 0.747 46 L CB -0.500 41.572 42.059 0.023 0.000 0.896 46 L HN -0.101 nan 8.230 nan 0.000 0.432 47 D N -0.408 119.994 120.400 0.005 0.000 2.144 47 D HA -0.212 4.428 4.640 -0.000 0.000 0.200 47 D C 2.120 178.421 176.300 0.002 0.000 0.978 47 D CA 1.330 55.330 54.000 -0.000 0.000 0.833 47 D CB -0.112 40.686 40.800 -0.003 0.000 0.961 47 D HN 0.414 nan 8.370 nan 0.000 0.470 48 K N 0.695 121.099 120.400 0.007 0.000 2.057 48 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 48 K C 1.962 178.567 176.600 0.009 0.000 1.049 48 K CA 1.312 57.604 56.287 0.009 0.000 0.931 48 K CB -0.028 32.480 32.500 0.013 0.000 0.714 48 K HN 0.034 nan 8.250 nan 0.000 0.440 49 A N 1.006 123.834 122.820 0.014 0.000 1.930 49 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 49 A C 1.932 179.499 177.584 -0.028 0.000 1.175 49 A CA 1.155 53.191 52.037 -0.002 0.000 0.627 49 A CB -0.252 18.743 19.000 -0.009 0.000 0.815 49 A HN 0.314 nan 8.150 nan 0.000 0.443 50 I N -1.799 118.757 120.570 -0.024 0.000 3.035 50 I HA 0.133 4.303 4.170 -0.000 0.000 0.271 50 I C 1.779 177.890 176.117 -0.011 0.000 1.190 50 I CA 1.353 62.639 61.300 -0.023 0.000 1.472 50 I CB -1.181 36.808 38.000 -0.019 0.000 1.116 50 I HN 0.513 nan 8.210 nan 0.000 0.443 51 G N 2.779 111.575 108.800 -0.006 0.000 2.132 51 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.234 51 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.234 51 G C 0.335 175.233 174.900 -0.003 0.000 0.989 51 G CA 0.397 45.495 45.100 -0.003 0.000 0.676 51 G HN 0.577 nan 8.290 nan 0.000 0.522 52 R N -2.012 118.486 120.500 -0.003 0.000 2.752 52 R HA 0.593 4.933 4.340 -0.000 0.000 0.271 52 R C -0.815 175.483 176.300 -0.003 0.000 1.026 52 R CA -1.011 55.087 56.100 -0.002 0.000 0.901 52 R CB 0.268 30.567 30.300 -0.002 0.000 1.243 52 R HN 0.041 nan 8.270 nan 0.000 0.463 53 N N 0.994 119.692 118.700 -0.003 0.000 2.406 53 N HA 0.003 4.743 4.740 -0.000 0.000 0.269 53 N C 0.451 175.959 175.510 -0.003 0.000 1.210 53 N CA 0.324 53.371 53.050 -0.004 0.000 0.966 53 N CB 1.052 39.537 38.487 -0.004 0.000 1.293 53 N HN 0.706 nan 8.380 nan 0.000 0.491 54 T N 0.213 114.765 114.554 -0.004 0.000 3.051 54 T HA 0.017 4.367 4.350 -0.000 0.000 0.255 54 T C 0.818 175.516 174.700 -0.003 0.000 1.085 54 T CA -0.040 62.059 62.100 -0.002 0.000 1.109 54 T CB -0.223 68.646 68.868 0.001 0.000 0.921 54 T HN 0.463 nan 8.240 nan 0.000 0.488 55 N N 1.539 120.234 118.700 -0.008 0.000 2.707 55 N HA -0.174 4.566 4.740 -0.000 0.000 0.253 55 N C 0.966 176.469 175.510 -0.011 0.000 0.998 55 N CA 1.308 54.350 53.050 -0.013 0.000 0.751 55 N CB -1.575 36.907 38.487 -0.009 0.000 0.920 55 N HN 1.112 nan 8.380 nan 0.000 0.539 56 G N -2.917 105.876 108.800 -0.011 0.000 2.159 56 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.256 56 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.256 56 G C -0.138 174.773 174.900 0.018 0.000 0.977 56 G CA 0.292 45.389 45.100 -0.006 0.000 0.652 56 G HN 0.789 nan 8.290 nan 0.000 0.531 57 V N 1.904 121.829 119.914 0.018 0.000 2.638 57 V HA 0.776 4.896 4.120 -0.000 0.000 0.306 57 V C 0.459 176.567 176.094 0.024 0.000 1.052 57 V CA -0.412 61.904 62.300 0.027 0.000 0.885 57 V CB 1.826 33.662 31.823 0.021 0.000 0.999 57 V HN 0.715 nan 8.190 nan 0.000 0.424 58 I N 1.097 121.685 120.570 0.031 0.000 3.206 58 I HA 0.884 5.054 4.170 -0.000 0.000 0.313 58 I C 0.280 176.411 176.117 0.023 0.000 1.103 58 I CA -0.663 60.652 61.300 0.024 0.000 0.985 58 I CB 2.518 40.533 38.000 0.025 0.000 1.240 58 I HN 0.638 nan 8.210 nan 0.000 0.464 59 T N -1.239 113.326 114.554 0.018 0.000 2.881 59 T HA 0.295 4.645 4.350 -0.000 0.000 0.278 59 T C 0.756 175.469 174.700 0.021 0.000 0.982 59 T CA -0.508 61.602 62.100 0.017 0.000 0.989 59 T CB 1.800 70.676 68.868 0.012 0.000 1.058 59 T HN 0.883 nan 8.240 nan 0.000 0.529 60 K N 0.112 120.523 120.400 0.018 0.000 2.063 60 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 60 K C 1.458 178.076 176.600 0.029 0.000 1.048 60 K CA 1.851 58.150 56.287 0.021 0.000 0.928 60 K CB -0.330 32.178 32.500 0.013 0.000 0.713 60 K HN 0.610 nan 8.250 nan 0.000 0.442 61 D N 0.697 121.111 120.400 0.023 0.000 2.117 61 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 61 D C 1.687 178.008 176.300 0.034 0.000 0.987 61 D CA 1.197 55.213 54.000 0.027 0.000 0.829 61 D CB -0.051 40.759 40.800 0.016 0.000 0.961 61 D HN 0.370 nan 8.370 nan 0.000 0.460 62 E N 0.395 120.611 120.200 0.026 0.000 2.077 62 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 62 E C 2.112 178.732 176.600 0.034 0.000 0.989 62 E CA 0.947 57.359 56.400 0.021 0.000 0.800 62 E CB -0.055 29.651 29.700 0.010 0.000 0.746 62 E HN 0.200 nan 8.360 nan 0.000 0.452 63 A N 1.422 124.270 122.820 0.047 0.000 1.908 63 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 63 A C 1.909 179.575 177.584 0.137 0.000 1.181 63 A CA 1.635 53.716 52.037 0.073 0.000 0.627 63 A CB -0.436 18.600 19.000 0.060 0.000 0.818 63 A HN 0.178 nan 8.150 nan 0.000 0.445 64 E N -0.672 119.609 120.200 0.135 0.000 2.150 64 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 64 E C 2.068 178.801 176.600 0.220 0.000 0.985 64 E CA 1.202 57.737 56.400 0.225 0.000 0.814 64 E CB -0.088 29.703 29.700 0.150 0.000 0.752 64 E HN 0.682 nan 8.360 nan 0.000 0.466 65 K N 1.095 121.570 120.400 0.125 0.000 2.025 65 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 65 K C 2.094 178.759 176.600 0.109 0.000 1.049 65 K CA 0.906 57.248 56.287 0.092 0.000 0.933 65 K CB -0.029 32.497 32.500 0.043 0.000 0.714 65 K HN 0.070 nan 8.250 nan 0.000 0.438 66 L N 0.257 121.529 121.223 0.081 0.000 2.083 66 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 66 L C 2.420 179.443 176.870 0.255 0.000 1.083 66 L CA 1.325 56.191 54.840 0.043 0.000 0.752 66 L CB -0.477 41.473 42.059 -0.183 0.000 0.899 66 L HN 0.262 nan 8.230 nan 0.000 0.433 67 F N 0.962 121.008 119.950 0.161 0.000 2.134 67 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 67 F C 2.592 178.569 175.800 0.295 0.000 1.097 67 F CA 1.374 59.535 58.000 0.269 0.000 1.264 67 F CB -0.070 39.076 39.000 0.242 0.000 1.001 67 F HN 0.143 nan 8.300 nan 0.000 0.479 68 N N 0.807 119.644 118.700 0.229 0.000 2.120 68 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 68 N C 1.704 177.282 175.510 0.113 0.000 1.024 68 N CA 1.787 54.943 53.050 0.176 0.000 0.852 68 N CB -0.364 38.214 38.487 0.152 0.000 1.003 68 N HN 0.502 nan 8.380 nan 0.000 0.424 69 Q N -0.238 119.632 119.800 0.116 0.000 2.084 69 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 69 Q C 1.116 177.171 176.000 0.092 0.000 0.978 69 Q CA 1.404 57.260 55.803 0.088 0.000 0.844 69 Q CB -0.043 28.742 28.738 0.079 0.000 0.898 69 Q HN 0.410 nan 8.270 nan 0.000 0.426 70 D N -0.197 120.298 120.400 0.160 0.000 2.149 70 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 70 D C 1.962 178.353 176.300 0.152 0.000 0.972 70 D CA 0.701 54.791 54.000 0.149 0.000 0.835 70 D CB -0.022 40.929 40.800 0.252 0.000 0.966 70 D HN 0.039 nan 8.370 nan 0.000 0.476 71 V N 1.228 121.187 119.914 0.076 0.000 2.307 71 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 71 V C 2.185 178.236 176.094 -0.072 0.000 1.045 71 V CA 1.742 63.978 62.300 -0.107 0.000 1.024 71 V CB -0.403 31.009 31.823 -0.686 0.000 0.651 71 V HN 0.097 nan 8.190 nan 0.000 0.449 72 D N 0.546 120.926 120.400 -0.032 0.000 2.104 72 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 72 D C 2.125 178.416 176.300 -0.015 0.000 0.994 72 D CA 1.785 55.782 54.000 -0.006 0.000 0.830 72 D CB -0.151 40.667 40.800 0.029 0.000 0.959 72 D HN 0.366 nan 8.370 nan 0.000 0.452 73 A N 0.382 123.199 122.820 -0.005 0.000 1.972 73 A HA 0.065 4.385 4.320 -0.000 0.000 0.219 73 A C 2.366 179.927 177.584 -0.039 0.000 1.169 73 A CA 2.185 54.210 52.037 -0.020 0.000 0.635 73 A CB -0.837 18.154 19.000 -0.015 0.000 0.810 73 A HN 0.321 nan 8.150 nan 0.000 0.446 74 A N -0.491 122.314 122.820 -0.025 0.000 1.873 74 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 74 A C 2.219 179.752 177.584 -0.085 0.000 1.186 74 A CA 1.722 53.740 52.037 -0.032 0.000 0.616 74 A CB -0.912 18.120 19.000 0.053 0.000 0.823 74 A HN 0.374 nan 8.150 nan 0.000 0.442 75 V N 0.096 119.952 119.914 -0.097 0.000 2.295 75 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 75 V C 2.620 178.603 176.094 -0.184 0.000 1.049 75 V CA 2.255 64.446 62.300 -0.181 0.000 1.024 75 V CB -0.873 30.880 31.823 -0.116 0.000 0.648 75 V HN 0.512 nan 8.190 nan 0.000 0.447 76 R N 0.137 120.574 120.500 -0.105 0.000 2.105 76 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 76 R C 2.479 178.724 176.300 -0.091 0.000 1.135 76 R CA 1.517 57.567 56.100 -0.084 0.000 0.967 76 R CB -0.866 29.405 30.300 -0.047 0.000 0.861 76 R HN 0.614 nan 8.270 nan 0.000 0.442 77 G N 1.210 109.957 108.800 -0.089 0.000 2.421 77 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 77 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 77 G C 1.448 176.288 174.900 -0.101 0.000 1.171 77 G CA 0.652 45.704 45.100 -0.080 0.000 0.775 77 G HN 0.169 nan 8.290 nan 0.000 0.543 78 I N 0.433 120.909 120.570 -0.156 0.000 2.163 78 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 78 I C 2.615 178.627 176.117 -0.176 0.000 1.085 78 I CA 0.919 62.102 61.300 -0.195 0.000 1.347 78 I CB -0.163 37.613 38.000 -0.373 0.000 1.044 78 I HN 0.120 nan 8.210 nan 0.000 0.408 79 L N -0.127 120.975 121.223 -0.201 0.000 2.376 79 L HA -0.103 4.237 4.340 -0.000 0.000 0.219 79 L C 2.309 179.144 176.870 -0.059 0.000 1.133 79 L CA 0.880 55.647 54.840 -0.121 0.000 0.816 79 L CB -0.422 41.574 42.059 -0.106 0.000 0.933 79 L HN 0.162 nan 8.230 nan 0.000 0.449 80 R N -0.581 119.885 120.500 -0.057 0.000 2.300 80 R HA 0.061 4.401 4.340 -0.000 0.000 0.199 80 R C 0.597 176.880 176.300 -0.027 0.000 0.920 80 R CA -0.103 55.977 56.100 -0.035 0.000 1.046 80 R CB 0.003 30.282 30.300 -0.034 0.000 0.984 80 R HN 0.209 nan 8.270 nan 0.000 0.493 81 N N 0.656 119.337 118.700 -0.032 0.000 2.422 81 N HA 0.105 4.845 4.740 -0.000 0.000 0.266 81 N C 0.384 175.890 175.510 -0.007 0.000 1.007 81 N CA 0.050 53.088 53.050 -0.020 0.000 0.941 81 N CB 1.752 40.224 38.487 -0.026 0.000 1.115 81 N HN 0.013 nan 8.380 nan 0.000 0.492 82 A N 4.685 127.504 122.820 -0.001 0.000 2.019 82 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 82 A C 1.793 179.384 177.584 0.012 0.000 1.164 82 A CA 1.172 53.213 52.037 0.006 0.000 0.644 82 A CB -0.025 18.977 19.000 0.004 0.000 0.805 82 A HN 0.682 nan 8.150 nan 0.000 0.449 83 K N -0.587 119.820 120.400 0.011 0.000 2.262 83 K HA 0.203 4.523 4.320 -0.000 0.000 0.200 83 K C 1.578 178.194 176.600 0.026 0.000 1.049 83 K CA 0.588 56.886 56.287 0.018 0.000 0.979 83 K CB -0.154 32.357 32.500 0.018 0.000 0.773 83 K HN 0.528 nan 8.250 nan 0.000 0.474 84 L N 0.499 121.735 121.223 0.023 0.000 2.316 84 L HA 0.092 4.431 4.340 -0.000 0.000 0.207 84 L C 2.565 179.477 176.870 0.070 0.000 1.070 84 L CA 0.352 55.214 54.840 0.038 0.000 0.820 84 L CB -0.238 41.826 42.059 0.008 0.000 0.992 84 L HN 0.047 nan 8.230 nan 0.000 0.466 85 K N 1.035 121.463 120.400 0.048 0.000 2.032 85 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 85 K C -0.573 176.101 176.600 0.123 0.000 1.048 85 K CA 1.582 57.917 56.287 0.080 0.000 0.927 85 K CB -0.725 31.799 32.500 0.039 0.000 0.712 85 K HN 0.116 nan 8.250 nan 0.000 0.441 86 P HA -0.140 nan 4.420 nan 0.000 0.216 86 P C 1.408 178.758 177.300 0.085 0.000 1.150 86 P CA 1.038 64.181 63.100 0.072 0.000 0.837 86 P CB 0.045 31.771 31.700 0.043 0.000 0.786 87 V N -1.395 118.576 119.914 0.094 0.000 2.307 87 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 87 V C 2.357 178.537 176.094 0.144 0.000 1.045 87 V CA 1.627 63.986 62.300 0.098 0.000 1.024 87 V CB -1.471 30.400 31.823 0.081 0.000 0.651 87 V HN 0.018 nan 8.190 nan 0.000 0.449 88 Y N 1.544 121.877 120.300 0.054 0.000 2.114 88 Y HA -0.315 4.235 4.550 -0.000 0.000 0.282 88 Y C 2.417 178.350 175.900 0.056 0.000 1.165 88 Y CA 2.266 60.402 58.100 0.060 0.000 1.148 88 Y CB -0.257 38.228 38.460 0.041 0.000 0.972 88 Y HN 0.295 nan 8.280 nan 0.000 0.504 89 D N -0.792 119.701 120.400 0.156 0.000 2.218 89 D HA -0.155 4.485 4.640 -0.000 0.000 0.204 89 D C 2.366 178.667 176.300 0.001 0.000 0.976 89 D CA 1.479 55.513 54.000 0.058 0.000 0.853 89 D CB -0.411 40.450 40.800 0.102 0.000 0.939 89 D HN 0.493 nan 8.370 nan 0.000 0.481 90 S N -0.587 115.129 115.700 0.026 0.000 2.489 90 S HA -0.005 4.465 4.470 -0.000 0.000 0.228 90 S C 1.007 175.635 174.600 0.047 0.000 0.995 90 S CA -0.043 58.178 58.200 0.036 0.000 0.934 90 S CB -0.143 63.086 63.200 0.048 0.000 0.771 90 S HN 0.099 nan 8.310 nan 0.000 0.522 91 L N 2.959 124.183 121.223 0.002 0.000 2.421 91 L HA 0.362 4.702 4.340 -0.000 0.000 0.263 91 L C 0.510 177.337 176.870 -0.071 0.000 1.122 91 L CA -0.956 53.893 54.840 0.014 0.000 0.804 91 L CB 0.559 42.610 42.059 -0.014 0.000 1.150 91 L HN 0.388 nan 8.230 nan 0.000 0.457 92 D N 1.250 121.615 120.400 -0.058 0.000 2.361 92 D HA 0.026 4.666 4.640 -0.000 0.000 0.239 92 D C 0.787 176.994 176.300 -0.155 0.000 1.200 92 D CA -0.075 53.864 54.000 -0.101 0.000 0.915 92 D CB 1.415 42.149 40.800 -0.110 0.000 1.170 92 D HN 0.592 nan 8.370 nan 0.000 0.444 93 A N 1.234 123.980 122.820 -0.124 0.000 1.940 93 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 93 A C 2.345 179.847 177.584 -0.136 0.000 1.176 93 A CA 1.439 53.414 52.037 -0.103 0.000 0.631 93 A CB -0.789 18.198 19.000 -0.022 0.000 0.814 93 A HN 0.463 nan 8.150 nan 0.000 0.446 94 V N -0.147 119.622 119.914 -0.241 0.000 2.358 94 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 94 V C 2.588 178.368 176.094 -0.522 0.000 1.047 94 V CA 2.157 64.148 62.300 -0.515 0.000 1.035 94 V CB -0.776 30.589 31.823 -0.764 0.000 0.658 94 V HN 0.533 nan 8.190 nan 0.000 0.452 95 R N -0.333 119.931 120.500 -0.394 0.000 2.115 95 R HA -0.048 4.292 4.340 -0.000 0.000 0.226 95 R C 2.512 178.704 176.300 -0.180 0.000 1.100 95 R CA 0.921 56.833 56.100 -0.314 0.000 0.980 95 R CB -0.301 29.904 30.300 -0.157 0.000 0.875 95 R HN 0.470 nan 8.270 nan 0.000 0.445 96 R N 0.515 120.911 120.500 -0.173 0.000 2.091 96 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 96 R C 2.329 178.633 176.300 0.007 0.000 1.136 96 R CA 1.507 57.527 56.100 -0.133 0.000 0.959 96 R CB -0.372 29.706 30.300 -0.370 0.000 0.856 96 R HN 0.199 nan 8.270 nan 0.000 0.437 97 A N 1.136 123.916 122.820 -0.067 0.000 1.933 97 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 97 A C 2.359 179.875 177.584 -0.114 0.000 1.175 97 A CA 1.705 53.731 52.037 -0.018 0.000 0.628 97 A CB -0.600 18.471 19.000 0.118 0.000 0.814 97 A HN 0.414 nan 8.150 nan 0.000 0.444 98 A N -0.692 121.925 122.820 -0.338 0.000 1.902 98 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 98 A C 2.121 179.520 177.584 -0.308 0.000 1.181 98 A CA 1.713 53.410 52.037 -0.567 0.000 0.623 98 A CB -0.553 17.580 19.000 -1.444 0.000 0.818 98 A HN 0.597 nan 8.150 nan 0.000 0.443 99 L N -0.054 121.150 121.223 -0.033 0.000 2.056 99 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 99 L C 2.213 179.150 176.870 0.111 0.000 1.078 99 L CA 1.557 56.541 54.840 0.239 0.000 0.749 99 L CB -0.401 41.880 42.059 0.371 0.000 0.901 99 L HN 0.439 nan 8.230 nan 0.000 0.433 100 I N -0.336 120.296 120.570 0.102 0.000 2.208 100 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 100 I C 2.380 178.531 176.117 0.057 0.000 1.097 100 I CA 1.395 62.731 61.300 0.060 0.000 1.363 100 I CB -0.651 37.374 38.000 0.041 0.000 1.051 100 I HN 0.433 nan 8.210 nan 0.000 0.413 101 N N 1.413 120.126 118.700 0.023 0.000 2.069 101 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 101 N C 1.960 177.531 175.510 0.101 0.000 1.031 101 N CA 1.812 54.892 53.050 0.051 0.000 0.852 101 N CB -0.120 38.387 38.487 0.033 0.000 1.018 101 N HN 0.284 nan 8.380 nan 0.000 0.423 102 M N -0.004 119.600 119.600 0.007 0.000 2.108 102 M HA -0.141 4.339 4.480 -0.000 0.000 0.261 102 M C 2.219 178.454 176.300 -0.109 0.000 1.066 102 M CA 1.159 56.359 55.300 -0.167 0.000 1.107 102 M CB -0.208 32.171 32.600 -0.369 0.000 1.356 102 M HN -0.037 nan 8.290 nan 0.000 0.406 103 V N -0.207 119.685 119.914 -0.036 0.000 2.427 103 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 103 V C 2.103 178.225 176.094 0.047 0.000 1.051 103 V CA 1.730 64.019 62.300 -0.019 0.000 1.048 103 V CB -0.788 31.024 31.823 -0.018 0.000 0.666 103 V HN 0.353 nan 8.190 nan 0.000 0.456 104 F N 0.745 120.677 119.950 -0.030 0.000 2.126 104 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 104 F C 2.574 178.392 175.800 0.031 0.000 1.096 104 F CA 2.457 60.463 58.000 0.009 0.000 1.255 104 F CB -0.204 38.819 39.000 0.037 0.000 0.997 104 F HN 0.141 nan 8.300 nan 0.000 0.479 105 Q N -0.065 119.913 119.800 0.298 0.000 2.049 105 Q HA -0.173 4.167 4.340 -0.000 0.000 0.198 105 Q C 1.938 178.001 176.000 0.104 0.000 0.971 105 Q CA 2.000 57.947 55.803 0.239 0.000 0.833 105 Q CB -0.065 28.836 28.738 0.272 0.000 0.896 105 Q HN 0.633 nan 8.270 nan 0.000 0.434 106 M N -2.802 116.814 119.600 0.027 0.000 2.306 106 M HA 0.433 4.913 4.480 -0.000 0.000 0.292 106 M C 0.333 176.628 176.300 -0.009 0.000 1.018 106 M CA 0.402 55.713 55.300 0.018 0.000 1.007 106 M CB 1.636 34.226 32.600 -0.016 0.000 1.510 106 M HN 0.091 nan 8.290 nan 0.000 0.537 107 G N 1.855 110.633 108.800 -0.037 0.000 2.690 107 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 107 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 107 G C -0.120 174.757 174.900 -0.039 0.000 1.277 107 G CA 0.034 45.106 45.100 -0.047 0.000 0.799 107 G HN 0.532 nan 8.290 nan 0.000 0.613 108 E N -0.408 119.767 120.200 -0.041 0.000 2.051 108 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 108 E C 2.484 179.075 176.600 -0.015 0.000 0.991 108 E CA 2.125 58.504 56.400 -0.035 0.000 0.799 108 E CB -0.214 29.461 29.700 -0.040 0.000 0.748 108 E HN 0.629 nan 8.360 nan 0.000 0.449 109 T N -0.040 114.509 114.554 -0.009 0.000 2.788 109 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 109 T C 1.724 176.444 174.700 0.034 0.000 1.044 109 T CA 1.105 63.210 62.100 0.008 0.000 1.139 109 T CB -0.614 68.255 68.868 0.003 0.000 0.867 109 T HN 0.400 nan 8.240 nan 0.000 0.454 110 G N 1.232 110.054 108.800 0.037 0.000 2.459 110 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 110 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 110 G C 1.676 176.663 174.900 0.145 0.000 1.183 110 G CA 1.027 46.178 45.100 0.085 0.000 0.776 110 G HN 0.453 nan 8.290 nan 0.000 0.552 111 V N 1.440 121.374 119.914 0.033 0.000 2.453 111 V HA -0.003 4.117 4.120 -0.000 0.000 0.247 111 V C 3.249 179.394 176.094 0.084 0.000 1.048 111 V CA 1.641 63.926 62.300 -0.025 0.000 1.049 111 V CB -0.650 31.075 31.823 -0.163 0.000 0.672 111 V HN 0.465 nan 8.190 nan 0.000 0.457 112 A N 0.660 123.514 122.820 0.057 0.000 2.070 112 A HA -0.038 4.282 4.320 -0.000 0.000 0.220 112 A C 2.170 179.804 177.584 0.085 0.000 1.159 112 A CA 1.590 53.660 52.037 0.055 0.000 0.656 112 A CB -0.729 18.287 19.000 0.026 0.000 0.800 112 A HN 0.559 nan 8.150 nan 0.000 0.453 113 G N -1.993 106.878 108.800 0.119 0.000 2.985 113 G HA2 0.332 4.292 3.960 -0.000 0.000 0.209 113 G HA3 0.332 4.292 3.960 -0.000 0.000 0.209 113 G C 0.373 175.333 174.900 0.100 0.000 1.165 113 G CA -0.410 44.740 45.100 0.084 0.000 0.776 113 G HN 0.355 nan 8.290 nan 0.000 0.541 117 S N 1.803 117.542 115.700 0.065 0.000 2.383 117 S HA 0.127 4.597 4.470 -0.000 0.000 0.227 117 S C 2.070 176.662 174.600 -0.014 0.000 1.026 117 S CA 0.714 58.947 58.200 0.056 0.000 0.981 117 S CB -0.043 63.257 63.200 0.166 0.000 0.818 117 S HN 0.197 nan 8.310 nan 0.000 0.472 118 L N 1.174 122.402 121.223 0.008 0.000 2.046 118 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 118 L C 2.735 179.588 176.870 -0.030 0.000 1.077 118 L CA 1.332 56.159 54.840 -0.022 0.000 0.747 118 L CB -0.431 41.636 42.059 0.013 0.000 0.896 118 L HN 0.261 nan 8.230 nan 0.000 0.432 119 R N 0.342 120.829 120.500 -0.022 0.000 2.081 119 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 119 R C 2.320 178.578 176.300 -0.070 0.000 1.131 119 R CA 1.503 57.580 56.100 -0.038 0.000 0.960 119 R CB -0.156 30.126 30.300 -0.029 0.000 0.856 119 R HN 0.267 nan 8.270 nan 0.000 0.436 120 M N 0.399 119.956 119.600 -0.073 0.000 2.159 120 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 120 M C 2.169 178.364 176.300 -0.174 0.000 1.063 120 M CA 1.457 56.690 55.300 -0.112 0.000 1.110 120 M CB -0.126 32.429 32.600 -0.075 0.000 1.374 120 M HN 0.210 nan 8.290 nan 0.000 0.411 121 L N -0.436 120.713 121.223 -0.123 0.000 2.027 121 L HA -0.219 4.121 4.340 -0.000 0.000 0.206 121 L C 2.618 179.410 176.870 -0.132 0.000 1.074 121 L CA 1.264 56.052 54.840 -0.086 0.000 0.745 121 L CB -0.624 41.408 42.059 -0.046 0.000 0.898 121 L HN 0.291 nan 8.230 nan 0.000 0.433 122 Q N 0.251 120.000 119.800 -0.085 0.000 2.181 122 Q HA -0.260 4.080 4.340 -0.000 0.000 0.205 122 Q C 2.064 177.976 176.000 -0.147 0.000 0.980 122 Q CA 1.656 57.415 55.803 -0.073 0.000 0.862 122 Q CB -0.024 28.689 28.738 -0.041 0.000 0.905 122 Q HN 0.471 nan 8.270 nan 0.000 0.429 123 Q N -0.197 119.481 119.800 -0.203 0.000 2.472 123 Q HA 0.013 4.353 4.340 -0.000 0.000 0.208 123 Q C -0.360 175.397 176.000 -0.405 0.000 0.958 123 Q CA 0.411 56.074 55.803 -0.235 0.000 0.932 123 Q CB 0.345 28.970 28.738 -0.189 0.000 1.007 123 Q HN 0.249 nan 8.270 nan 0.000 0.508 124 K N 0.445 120.424 120.400 -0.701 0.000 3.117 124 K HA -0.197 4.123 4.320 -0.000 0.000 0.269 124 K C -0.754 175.063 176.600 -1.304 0.000 1.098 124 K CA 0.475 55.873 56.287 -1.481 0.000 0.785 124 K CB -1.232 30.745 32.500 -0.872 0.000 1.242 124 K HN 0.254 nan 8.250 nan 0.000 0.491 125 R N 0.224 120.250 120.500 -0.790 0.000 3.171 125 R HA 0.095 4.435 4.340 -0.000 0.000 0.241 125 R C 0.612 176.762 176.300 -0.249 0.000 1.421 125 R CA -0.277 55.569 56.100 -0.422 0.000 1.444 125 R CB -0.121 30.042 30.300 -0.229 0.000 1.247 125 R HN 0.305 nan 8.270 nan 0.000 0.636 126 W N 0.426 121.728 121.300 0.002 0.000 2.388 126 W HA -0.107 4.553 4.660 -0.000 0.000 0.294 126 W C 1.204 177.737 176.519 0.022 0.000 1.212 126 W CA 0.219 57.574 57.345 0.017 0.000 1.271 126 W CB 0.131 29.610 29.460 0.031 0.000 1.126 126 W HN 0.379 nan 8.180 nan 0.000 0.535 127 D N 0.327 120.860 120.400 0.221 0.000 2.117 127 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 127 D C 1.801 178.154 176.300 0.088 0.000 0.982 127 D CA 1.347 55.430 54.000 0.139 0.000 0.828 127 D CB -0.396 40.462 40.800 0.095 0.000 0.967 127 D HN 0.230 nan 8.370 nan 0.000 0.464 128 E N 0.451 120.680 120.200 0.048 0.000 2.077 128 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 128 E C 2.086 178.704 176.600 0.030 0.000 0.989 128 E CA 0.985 57.396 56.400 0.019 0.000 0.800 128 E CB -0.081 29.608 29.700 -0.018 0.000 0.746 128 E HN 0.210 nan 8.360 nan 0.000 0.452 129 A N 1.616 124.463 122.820 0.045 0.000 1.902 129 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 129 A C 2.419 180.055 177.584 0.088 0.000 1.181 129 A CA 1.769 53.834 52.037 0.048 0.000 0.623 129 A CB -0.695 18.337 19.000 0.052 0.000 0.818 129 A HN 0.298 nan 8.150 nan 0.000 0.443 130 A N -0.613 122.285 122.820 0.131 0.000 1.902 130 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 130 A C 2.240 179.872 177.584 0.080 0.000 1.181 130 A CA 1.844 53.967 52.037 0.144 0.000 0.623 130 A CB -0.996 18.098 19.000 0.156 0.000 0.818 130 A HN 0.407 nan 8.150 nan 0.000 0.443 131 V N 1.110 121.052 119.914 0.046 0.000 2.343 131 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 131 V C 2.497 178.590 176.094 -0.002 0.000 1.051 131 V CA 2.197 64.496 62.300 -0.002 0.000 1.036 131 V CB -0.908 30.915 31.823 -0.001 0.000 0.654 131 V HN 0.750 nan 8.190 nan 0.000 0.451 132 N N 0.050 118.769 118.700 0.033 0.000 2.188 132 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 132 N C 1.894 177.473 175.510 0.116 0.000 1.018 132 N CA 1.225 54.303 53.050 0.047 0.000 0.858 132 N CB -0.031 38.483 38.487 0.044 0.000 0.989 132 N HN 0.423 nan 8.380 nan 0.000 0.426 133 L N 0.841 122.179 121.223 0.193 0.000 2.131 133 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 133 L C 2.419 179.520 176.870 0.385 0.000 1.092 133 L CA 1.129 56.215 54.840 0.409 0.000 0.759 133 L CB -0.324 41.993 42.059 0.430 0.000 0.903 133 L HN 0.172 nan 8.230 nan 0.000 0.435 134 A N -0.585 122.266 122.820 0.053 0.000 2.168 134 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 134 A C 1.292 178.754 177.584 -0.203 0.000 1.152 134 A CA 0.590 52.414 52.037 -0.356 0.000 0.716 134 A CB -0.250 18.256 19.000 -0.823 0.000 0.794 134 A HN 0.252 nan 8.150 nan 0.000 0.465 135 K N 1.807 122.189 120.400 -0.030 0.000 2.502 135 K HA 0.229 4.549 4.320 -0.000 0.000 0.244 135 K C -0.566 176.062 176.600 0.045 0.000 1.249 135 K CA 0.201 56.483 56.287 -0.008 0.000 1.193 135 K CB -0.141 32.346 32.500 -0.022 0.000 1.674 135 K HN 0.494 nan 8.250 nan 0.000 0.302 136 S N -1.274 114.510 115.700 0.139 0.000 2.550 136 S HA 0.283 4.753 4.470 -0.000 0.000 0.270 136 S C 0.549 175.296 174.600 0.246 0.000 1.145 136 S CA -1.164 57.148 58.200 0.187 0.000 0.852 136 S CB 2.033 65.478 63.200 0.409 0.000 1.119 136 S HN 0.451 nan 8.310 nan 0.000 0.465 137 R N -0.029 120.592 120.500 0.201 0.000 2.091 137 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 137 R C 1.832 178.315 176.300 0.305 0.000 1.136 137 R CA 2.182 58.405 56.100 0.204 0.000 0.959 137 R CB -0.490 29.904 30.300 0.157 0.000 0.856 137 R HN 0.805 nan 8.270 nan 0.000 0.437 138 W N 0.694 122.128 121.300 0.224 0.000 2.302 138 W HA -0.321 4.339 4.660 0.000 0.000 0.320 138 W C 1.944 178.598 176.519 0.225 0.000 1.241 138 W CA 2.011 59.505 57.345 0.248 0.000 1.264 138 W CB -1.071 28.614 29.460 0.375 0.000 1.154 138 W HN 0.222 nan 8.180 nan 0.000 0.483 139 Y N 1.480 121.778 120.300 -0.003 0.000 2.181 139 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 139 Y C 2.221 178.029 175.900 -0.153 0.000 1.146 139 Y CA 2.726 60.645 58.100 -0.302 0.000 1.164 139 Y CB -0.959 37.424 38.460 -0.129 0.000 0.982 139 Y HN 0.013 nan 8.280 nan 0.000 0.515 140 N N -0.454 118.306 118.700 0.100 0.000 2.166 140 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 140 N C 1.637 177.106 175.510 -0.068 0.000 1.019 140 N CA 1.579 54.645 53.050 0.027 0.000 0.856 140 N CB -0.104 38.444 38.487 0.102 0.000 0.993 140 N HN 0.372 nan 8.380 nan 0.000 0.426 141 Q N -0.623 119.160 119.800 -0.030 0.000 2.212 141 Q HA 0.066 4.406 4.340 -0.000 0.000 0.199 141 Q C 0.397 176.349 176.000 -0.080 0.000 0.950 141 Q CA 0.990 56.777 55.803 -0.026 0.000 0.863 141 Q CB 0.124 28.888 28.738 0.044 0.000 0.944 141 Q HN 0.446 nan 8.270 nan 0.000 0.465 142 T N -1.827 112.632 114.554 -0.159 0.000 3.504 142 T HA 0.289 4.639 4.350 -0.000 0.000 0.286 142 T C -2.303 172.161 174.700 -0.394 0.000 1.530 142 T CA -1.494 60.489 62.100 -0.195 0.000 1.652 142 T CB 1.353 70.171 68.868 -0.085 0.000 0.895 142 T HN -0.095 nan 8.240 nan 0.000 0.674 143 P HA -0.063 nan 4.420 nan 0.000 0.217 143 P C 1.140 178.139 177.300 -0.501 0.000 1.151 143 P CA 0.905 63.554 63.100 -0.752 0.000 0.828 143 P CB 0.179 31.461 31.700 -0.696 0.000 0.788 144 N N -0.228 118.294 118.700 -0.296 0.000 2.142 144 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 144 N C 2.214 177.617 175.510 -0.179 0.000 1.023 144 N CA 0.482 53.411 53.050 -0.201 0.000 0.852 144 N CB -0.245 38.160 38.487 -0.138 0.000 0.998 144 N HN 0.061 nan 8.380 nan 0.000 0.424 145 R N 1.217 121.622 120.500 -0.158 0.000 2.066 145 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 145 R C 2.166 178.408 176.300 -0.097 0.000 1.131 145 R CA 1.290 57.350 56.100 -0.066 0.000 0.955 145 R CB -0.198 30.114 30.300 0.021 0.000 0.851 145 R HN 0.149 nan 8.270 nan 0.000 0.432 146 A N 1.320 123.918 122.820 -0.371 0.000 1.933 146 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 146 A C 2.004 179.468 177.584 -0.200 0.000 1.175 146 A CA 1.555 53.194 52.037 -0.663 0.000 0.628 146 A CB -0.291 17.885 19.000 -1.372 0.000 0.814 146 A HN 0.338 nan 8.150 nan 0.000 0.444 147 K N -0.590 119.726 120.400 -0.139 0.000 2.057 147 K HA -0.119 4.200 4.320 -0.000 0.000 0.207 147 K C 2.308 178.916 176.600 0.012 0.000 1.049 147 K CA 1.449 57.746 56.287 0.017 0.000 0.931 147 K CB -0.183 32.310 32.500 -0.011 0.000 0.714 147 K HN 0.398 nan 8.250 nan 0.000 0.440 148 R N 0.378 120.849 120.500 -0.049 0.000 2.081 148 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 148 R C 2.301 178.668 176.300 0.113 0.000 1.131 148 R CA 1.257 57.302 56.100 -0.092 0.000 0.960 148 R CB -0.404 29.690 30.300 -0.343 0.000 0.856 148 R HN 0.026 nan 8.270 nan 0.000 0.436 149 V N 1.344 121.387 119.914 0.214 0.000 2.358 149 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 149 V C 2.253 178.486 176.094 0.231 0.000 1.047 149 V CA 1.589 64.046 62.300 0.262 0.000 1.035 149 V CB -0.340 31.764 31.823 0.468 0.000 0.658 149 V HN 0.264 nan 8.190 nan 0.000 0.452 150 I N -0.051 120.721 120.570 0.336 0.000 2.286 150 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 150 I C 2.523 178.782 176.117 0.237 0.000 1.115 150 I CA 1.721 63.251 61.300 0.384 0.000 1.392 150 I CB -0.597 37.592 38.000 0.314 0.000 1.065 150 I HN 0.294 nan 8.210 nan 0.000 0.418 151 T N 0.083 114.718 114.554 0.134 0.000 2.788 151 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 151 T C 1.878 176.585 174.700 0.012 0.000 1.044 151 T CA 1.965 64.106 62.100 0.068 0.000 1.139 151 T CB -0.277 68.612 68.868 0.035 0.000 0.867 151 T HN 0.398 nan 8.240 nan 0.000 0.454 152 T N 1.324 115.868 114.554 -0.017 0.000 2.777 152 T HA 0.023 4.373 4.350 -0.000 0.000 0.266 152 T C 1.595 176.134 174.700 -0.267 0.000 1.040 152 T CA 0.964 62.947 62.100 -0.194 0.000 1.141 152 T CB -0.503 68.219 68.868 -0.243 0.000 0.868 152 T HN 0.394 nan 8.240 nan 0.000 0.444 153 F N 1.043 120.932 119.950 -0.102 0.000 2.186 153 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 153 F C 2.782 178.458 175.800 -0.207 0.000 1.090 153 F CA 0.763 58.677 58.000 -0.143 0.000 1.307 153 F CB -0.093 38.935 39.000 0.046 0.000 1.019 153 F HN -0.041 nan 8.300 nan 0.000 0.489 154 R N 0.275 120.846 120.500 0.119 0.000 2.075 154 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 154 R C 2.079 178.312 176.300 -0.112 0.000 1.126 154 R CA 1.984 58.137 56.100 0.088 0.000 0.963 154 R CB -0.361 30.010 30.300 0.118 0.000 0.858 154 R HN 0.354 nan 8.270 nan 0.000 0.435 155 T N -4.521 109.931 114.554 -0.169 0.000 3.015 155 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 155 T C 1.269 175.774 174.700 -0.325 0.000 1.057 155 T CA 0.495 62.477 62.100 -0.197 0.000 1.066 155 T CB 0.612 69.414 68.868 -0.110 0.000 0.959 155 T HN 0.367 nan 8.240 nan 0.000 0.488 156 G N 1.983 110.525 108.800 -0.430 0.000 2.179 156 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.257 156 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.257 156 G C 0.225 174.875 174.900 -0.418 0.000 1.010 156 G CA 0.853 45.665 45.100 -0.479 0.000 0.736 156 G HN 1.261 nan 8.290 nan 0.000 0.513 157 T N -4.678 109.657 114.554 -0.365 0.000 2.888 157 T HA 0.594 4.944 4.350 -0.000 0.000 0.288 157 T C 0.336 174.852 174.700 -0.306 0.000 1.063 157 T CA -0.622 61.305 62.100 -0.289 0.000 1.010 157 T CB 1.401 70.212 68.868 -0.095 0.000 1.214 157 T HN 0.304 nan 8.240 nan 0.000 0.533 158 W N 0.306 121.608 121.300 0.005 0.000 3.305 158 W HA 0.261 4.921 4.660 -0.000 0.000 0.392 158 W C 0.674 177.254 176.519 0.101 0.000 1.121 158 W CA -0.628 56.758 57.345 0.067 0.000 1.909 158 W CB 0.188 29.667 29.460 0.032 0.000 1.065 158 W HN 0.733 nan 8.180 nan 0.000 0.714 159 D N 0.651 121.179 120.400 0.213 0.000 2.221 159 D HA -0.179 4.461 4.640 -0.000 0.000 0.204 159 D C 2.197 178.565 176.300 0.113 0.000 0.982 159 D CA 1.395 55.477 54.000 0.137 0.000 0.857 159 D CB -0.344 40.494 40.800 0.064 0.000 0.934 159 D HN 0.195 nan 8.370 nan 0.000 0.475 160 A N -0.713 122.175 122.820 0.113 0.000 2.168 160 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 160 A C 1.202 178.644 177.584 -0.236 0.000 1.152 160 A CA 0.638 52.629 52.037 -0.076 0.000 0.716 160 A CB -0.431 18.465 19.000 -0.173 0.000 0.794 160 A HN 0.269 nan 8.150 nan 0.000 0.465 161 Y N -0.785 119.590 120.300 0.124 0.000 2.467 161 Y HA 0.260 4.810 4.550 0.000 0.000 0.250 161 Y C 0.910 176.834 175.900 0.040 0.000 1.155 161 Y CA -0.297 57.853 58.100 0.083 0.000 1.249 161 Y CB 0.221 38.747 38.460 0.109 0.000 1.146 161 Y HN 0.091 nan 8.280 nan 0.000 0.524 162 K N 1.573 122.070 120.400 0.162 0.000 2.436 162 K HA -0.048 4.272 4.320 -0.000 0.000 0.275 162 K C 0.600 177.228 176.600 0.047 0.000 0.999 162 K CA 0.667 57.009 56.287 0.092 0.000 0.980 162 K CB 0.067 32.618 32.500 0.086 0.000 0.919 162 K HN 0.302 nan 8.250 nan 0.000 0.484 163 N N 0.395 119.112 118.700 0.029 0.000 2.828 163 N HA -0.239 4.501 4.740 -0.000 0.000 0.248 163 N C -0.829 174.685 175.510 0.006 0.000 1.044 163 N CA 0.781 53.837 53.050 0.012 0.000 0.851 163 N CB -0.909 37.582 38.487 0.006 0.000 1.136 163 N HN 0.188 nan 8.380 nan 0.000 0.572 164 L N 0.000 121.235 121.223 0.021 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 164 L CA 0.000 54.851 54.840 0.019 0.000 0.813 164 L CB 0.000 42.078 42.059 0.031 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502