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 2y3v_1_A DATA FIRST_RESID -1 DATA SEQUENCE PHMTELLFNK RLQVLVKSKD TDERRSVIRV SIELQLPSSP VHRKDLVVRL DATA SEQUENCE TDDTDLYFLY NLIISEEDFQ SLKVQQGLLI DFTSFPQKFI DLLEQCICEQ DATA SEQUENCE DKENPRFLLQ LSSSSSAFDH SPSNLNIVET NAFKHLTHLS LKLLPGSDTD DATA SEQUENCE IKKYLASC 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -1 P C 0.000 177.360 177.300 0.100 0.000 1.155 -1 P CA 0.000 63.140 63.100 0.067 0.000 0.800 -1 P CB 0.000 31.730 31.700 0.051 0.000 0.726 0 H N 1.767 120.851 119.070 0.023 0.000 2.741 0 H HA 0.503 5.057 4.556 -0.003 0.000 0.282 0 H C -0.937 174.409 175.328 0.029 0.000 1.122 0 H CA 0.079 56.145 56.048 0.029 0.000 1.293 0 H CB 0.195 29.976 29.762 0.031 0.000 1.415 0 H HN 0.200 nan 8.280 nan 0.000 0.472 1 M N 3.285 122.707 119.600 -0.297 0.000 2.598 1 M HA 0.288 4.765 4.480 -0.005 0.000 0.317 1 M C -0.180 175.926 176.300 -0.324 0.000 1.179 1 M CA -0.960 54.186 55.300 -0.257 0.000 0.936 1 M CB 2.448 34.986 32.600 -0.104 0.000 1.713 1 M HN 0.549 nan 8.290 nan 0.000 0.460 2 T N -2.000 112.428 114.554 -0.210 0.000 2.903 2 T HA 0.526 4.873 4.350 -0.005 0.000 0.299 2 T C -1.201 173.466 174.700 -0.055 0.000 1.093 2 T CA -0.953 61.068 62.100 -0.132 0.000 1.002 2 T CB 2.459 71.265 68.868 -0.104 0.000 1.127 2 T HN 0.754 nan 8.240 nan 0.000 0.488 3 E N 1.775 121.958 120.200 -0.028 0.000 2.145 3 E HA 0.465 4.812 4.350 -0.005 0.000 0.270 3 E C -1.260 175.342 176.600 0.004 0.000 0.906 3 E CA -1.002 55.391 56.400 -0.013 0.000 0.761 3 E CB 1.301 30.992 29.700 -0.015 0.000 1.116 3 E HN 0.602 nan 8.360 nan 0.000 0.408 4 L N 6.061 127.288 121.223 0.007 0.000 2.313 4 L HA 0.177 4.514 4.340 -0.005 0.000 0.282 4 L C -0.015 176.866 176.870 0.017 0.000 1.092 4 L CA 0.434 55.285 54.840 0.019 0.000 0.831 4 L CB 0.627 42.694 42.059 0.012 0.000 1.159 4 L HN 0.828 nan 8.230 nan 0.000 0.442 5 L N 5.121 126.368 121.223 0.039 0.000 2.425 5 L HA 0.298 4.635 4.340 -0.005 0.000 0.215 5 L C -0.207 176.730 176.870 0.112 0.000 1.065 5 L CA 0.115 54.983 54.840 0.046 0.000 0.842 5 L CB 0.119 42.194 42.059 0.028 0.000 1.033 5 L HN 0.531 nan 8.230 nan 0.000 0.474 6 F N 0.293 120.199 119.950 -0.074 0.000 2.622 6 F HA 0.422 4.946 4.527 -0.005 0.000 0.318 6 F C -1.239 174.521 175.800 -0.067 0.000 1.135 6 F CA -0.898 57.045 58.000 -0.096 0.000 1.015 6 F CB 1.449 40.350 39.000 -0.164 0.000 1.275 6 F HN -0.221 nan 8.300 nan 0.000 0.457 7 N N 4.785 123.126 118.700 -0.598 0.000 2.701 7 N HA 0.360 5.097 4.740 -0.005 0.000 0.258 7 N C -2.126 173.086 175.510 -0.497 0.000 1.262 7 N CA -0.435 52.400 53.050 -0.358 0.000 0.780 7 N CB 0.893 39.287 38.487 -0.154 0.000 1.380 7 N HN 0.623 nan 8.380 nan 0.000 0.548 8 K N 1.377 121.477 120.400 -0.499 0.000 2.508 8 K HA 0.521 4.838 4.320 -0.005 0.000 0.260 8 K C -1.013 175.535 176.600 -0.086 0.000 0.949 8 K CA -0.960 55.125 56.287 -0.337 0.000 0.834 8 K CB 1.907 34.108 32.500 -0.499 0.000 1.365 8 K HN 0.105 nan 8.250 nan 0.000 0.437 9 R N 1.448 121.915 120.500 -0.054 0.000 2.221 9 R HA 0.415 4.752 4.340 -0.005 0.000 0.327 9 R C -0.901 175.406 176.300 0.012 0.000 1.033 9 R CA -0.339 55.758 56.100 -0.006 0.000 0.887 9 R CB 0.168 30.459 30.300 -0.014 0.000 1.057 9 R HN 0.300 nan 8.270 nan 0.000 0.455 10 L N 1.735 122.978 121.223 0.034 0.000 2.341 10 L HA 0.405 4.742 4.340 -0.005 0.000 0.267 10 L C -0.136 176.744 176.870 0.017 0.000 1.009 10 L CA -0.893 53.969 54.840 0.037 0.000 0.819 10 L CB 1.588 43.686 42.059 0.065 0.000 1.323 10 L HN 0.338 nan 8.230 nan 0.000 0.425 11 Q N 1.559 121.367 119.800 0.013 0.000 2.297 11 Q HA 0.371 4.708 4.340 -0.005 0.000 0.267 11 Q C -0.939 175.066 176.000 0.009 0.000 1.006 11 Q CA 0.001 55.806 55.803 0.004 0.000 0.896 11 Q CB 1.397 30.138 28.738 0.005 0.000 1.186 11 Q HN 0.377 nan 8.270 nan 0.000 0.392 12 V N 4.071 123.985 119.914 -0.001 0.000 2.588 12 V HA 0.222 4.340 4.120 -0.005 0.000 0.304 12 V C -0.429 175.665 176.094 -0.001 0.000 1.042 12 V CA -0.871 61.432 62.300 0.006 0.000 0.877 12 V CB 1.903 33.731 31.823 0.009 0.000 0.996 12 V HN 0.560 nan 8.190 nan 0.000 0.425 13 L N 5.812 127.039 121.223 0.007 0.000 2.385 13 L HA 0.315 4.652 4.340 -0.005 0.000 0.285 13 L C 0.067 176.944 176.870 0.011 0.000 1.125 13 L CA 0.521 55.366 54.840 0.008 0.000 0.890 13 L CB 0.798 42.863 42.059 0.011 0.000 1.251 13 L HN 0.415 nan 8.230 nan 0.000 0.445 14 V N 4.209 124.129 119.914 0.010 0.000 2.465 14 V HA 0.518 4.635 4.120 -0.005 0.000 0.279 14 V C 0.264 176.376 176.094 0.030 0.000 1.045 14 V CA -0.620 61.694 62.300 0.022 0.000 0.938 14 V CB 1.392 33.235 31.823 0.032 0.000 0.986 14 V HN 0.685 nan 8.190 nan 0.000 0.467 15 K N 2.622 123.041 120.400 0.031 0.000 2.568 15 K HA 0.657 4.974 4.320 -0.005 0.000 0.273 15 K C -1.033 175.590 176.600 0.038 0.000 0.951 15 K CA -0.429 55.879 56.287 0.035 0.000 0.854 15 K CB 2.408 34.925 32.500 0.028 0.000 1.424 15 K HN 0.711 nan 8.250 nan 0.000 0.427 16 S N 0.875 116.603 115.700 0.047 0.000 2.806 16 S HA 0.297 4.764 4.470 -0.005 0.000 0.315 16 S C 0.191 174.816 174.600 0.042 0.000 1.127 16 S CA -0.871 57.359 58.200 0.050 0.000 0.918 16 S CB 1.495 64.739 63.200 0.072 0.000 1.240 16 S HN 0.676 nan 8.310 nan 0.000 0.552 17 K N 0.670 121.096 120.400 0.043 0.000 2.555 17 K HA -0.064 4.253 4.320 -0.005 0.000 0.193 17 K C 0.090 176.711 176.600 0.035 0.000 1.032 17 K CA 1.277 57.585 56.287 0.035 0.000 1.004 17 K CB -0.022 32.499 32.500 0.034 0.000 0.804 17 K HN 0.611 nan 8.250 nan 0.000 0.496 18 D N -1.699 118.726 120.400 0.042 0.000 2.399 18 D HA -0.060 4.577 4.640 -0.005 0.000 0.269 18 D C 0.715 177.036 176.300 0.036 0.000 1.105 18 D CA 0.052 54.074 54.000 0.038 0.000 0.844 18 D CB -0.211 40.617 40.800 0.046 0.000 1.372 18 D HN 0.082 nan 8.370 nan 0.000 0.517 19 T N -1.602 112.978 114.554 0.043 0.000 2.849 19 T HA 0.450 4.797 4.350 -0.005 0.000 0.276 19 T C -0.233 174.486 174.700 0.032 0.000 0.971 19 T CA -0.670 61.454 62.100 0.040 0.000 0.949 19 T CB 1.938 70.837 68.868 0.052 0.000 1.093 19 T HN -0.103 nan 8.240 nan 0.000 0.545 20 D N -0.552 119.864 120.400 0.028 0.000 2.229 20 D HA 0.182 4.820 4.640 -0.005 0.000 0.249 20 D C -0.363 175.951 176.300 0.024 0.000 1.027 20 D CA -0.727 53.286 54.000 0.023 0.000 0.923 20 D CB 1.366 42.177 40.800 0.018 0.000 1.174 20 D HN 0.679 nan 8.370 nan 0.000 0.443 21 E N 1.650 121.863 120.200 0.022 0.000 2.271 21 E HA -0.034 4.313 4.350 -0.005 0.000 0.255 21 E C -0.110 176.500 176.600 0.017 0.000 1.177 21 E CA -0.015 56.397 56.400 0.021 0.000 0.946 21 E CB 0.279 29.991 29.700 0.021 0.000 1.009 21 E HN 0.212 nan 8.360 nan 0.000 0.451 22 R N 4.351 124.861 120.500 0.017 0.000 2.297 22 R HA 0.206 4.543 4.340 -0.005 0.000 0.308 22 R C -0.421 175.880 176.300 0.001 0.000 1.029 22 R CA -0.632 55.474 56.100 0.009 0.000 0.929 22 R CB 0.821 31.128 30.300 0.012 0.000 1.046 22 R HN 0.361 nan 8.270 nan 0.000 0.461 23 R N 3.057 123.554 120.500 -0.004 0.000 2.204 23 R HA 0.233 4.570 4.340 -0.005 0.000 0.341 23 R C -1.239 175.047 176.300 -0.022 0.000 1.035 23 R CA -0.170 55.925 56.100 -0.009 0.000 0.887 23 R CB 0.914 31.212 30.300 -0.004 0.000 1.114 23 R HN 0.660 nan 8.270 nan 0.000 0.473 24 S N 2.389 118.066 115.700 -0.037 0.000 2.532 24 S HA 0.343 4.810 4.470 -0.005 0.000 0.301 24 S C -0.679 173.884 174.600 -0.061 0.000 1.083 24 S CA -0.765 57.396 58.200 -0.064 0.000 1.025 24 S CB 2.220 65.351 63.200 -0.115 0.000 1.056 24 S HN 0.328 nan 8.310 nan 0.000 0.494 25 V N 3.522 123.399 119.914 -0.061 0.000 2.389 25 V HA 0.336 4.453 4.120 -0.005 0.000 0.264 25 V C -0.274 175.780 176.094 -0.066 0.000 1.049 25 V CA 0.022 62.295 62.300 -0.045 0.000 0.932 25 V CB -0.313 31.492 31.823 -0.030 0.000 1.011 25 V HN 0.673 nan 8.190 nan 0.000 0.475 26 I N 5.089 125.632 120.570 -0.045 0.000 2.530 26 I HA 0.507 4.675 4.170 -0.005 0.000 0.297 26 I C 0.346 176.480 176.117 0.028 0.000 1.011 26 I CA -0.793 60.483 61.300 -0.039 0.000 1.107 26 I CB 1.961 39.943 38.000 -0.031 0.000 1.285 26 I HN 0.495 nan 8.210 nan 0.000 0.436 27 R N 5.289 125.821 120.500 0.053 0.000 2.248 27 R HA 0.440 4.777 4.340 -0.005 0.000 0.328 27 R C -1.459 174.909 176.300 0.113 0.000 1.067 27 R CA -0.304 55.840 56.100 0.073 0.000 0.924 27 R CB 0.763 31.112 30.300 0.082 0.000 1.013 27 R HN 0.441 nan 8.270 nan 0.000 0.454 28 V N 4.082 124.076 119.914 0.132 0.000 2.347 28 V HA 0.215 4.332 4.120 -0.005 0.000 0.280 28 V C -0.043 176.183 176.094 0.220 0.000 1.021 28 V CA -0.383 62.029 62.300 0.186 0.000 0.847 28 V CB 1.338 33.293 31.823 0.220 0.000 0.990 28 V HN 0.783 nan 8.190 nan 0.000 0.444 29 S N 6.331 122.134 115.700 0.171 0.000 2.454 29 S HA 0.788 5.255 4.470 -0.005 0.000 0.306 29 S C -0.826 173.872 174.600 0.163 0.000 1.100 29 S CA -0.551 57.745 58.200 0.160 0.000 1.087 29 S CB 0.754 64.025 63.200 0.118 0.000 1.019 29 S HN 0.549 nan 8.310 nan 0.000 0.480 30 I N 3.733 124.405 120.570 0.170 0.000 2.478 30 I HA 0.489 4.656 4.170 -0.005 0.000 0.287 30 I C -0.402 175.778 176.117 0.104 0.000 1.042 30 I CA -0.486 60.887 61.300 0.122 0.000 1.067 30 I CB 2.060 40.082 38.000 0.035 0.000 1.233 30 I HN 0.623 nan 8.210 nan 0.000 0.431 31 E N 5.821 126.081 120.200 0.101 0.000 2.392 31 E HA 0.664 5.011 4.350 -0.005 0.000 0.269 31 E C -1.371 175.273 176.600 0.073 0.000 0.924 31 E CA -0.929 55.517 56.400 0.077 0.000 0.784 31 E CB 3.240 32.988 29.700 0.081 0.000 1.292 31 E HN 0.388 nan 8.360 nan 0.000 0.447 32 L N 2.097 123.345 121.223 0.043 0.000 2.322 32 L HA 0.389 4.726 4.340 -0.005 0.000 0.281 32 L C -0.405 176.483 176.870 0.029 0.000 1.014 32 L CA -0.574 54.291 54.840 0.043 0.000 0.815 32 L CB 1.410 43.473 42.059 0.008 0.000 1.247 32 L HN 0.519 nan 8.230 nan 0.000 0.421 33 Q N 3.365 123.198 119.800 0.055 0.000 2.413 33 Q HA 0.610 4.947 4.340 -0.005 0.000 0.276 33 Q C -1.158 174.868 176.000 0.045 0.000 1.099 33 Q CA -1.012 54.799 55.803 0.013 0.000 0.814 33 Q CB 2.227 30.994 28.738 0.048 0.000 1.379 33 Q HN 0.489 nan 8.270 nan 0.000 0.436 34 L N 3.094 124.322 121.223 0.010 0.000 2.525 34 L HA 0.186 4.523 4.340 -0.005 0.000 0.278 34 L C -1.777 175.147 176.870 0.090 0.000 1.218 34 L CA -1.295 53.572 54.840 0.044 0.000 0.878 34 L CB -0.205 41.867 42.059 0.021 0.000 1.127 34 L HN 0.570 nan 8.230 nan 0.000 0.492 35 P HA 0.168 nan 4.420 nan 0.000 0.278 35 P C 0.106 177.466 177.300 0.100 0.000 1.266 35 P CA -0.574 62.605 63.100 0.131 0.000 0.807 35 P CB 1.123 32.926 31.700 0.172 0.000 1.094 36 S N -0.663 115.101 115.700 0.107 0.000 2.382 36 S HA -0.063 4.404 4.470 -0.005 0.000 0.228 36 S C 1.184 175.789 174.600 0.008 0.000 1.027 36 S CA 1.079 59.319 58.200 0.066 0.000 0.991 36 S CB -0.317 62.927 63.200 0.074 0.000 0.823 36 S HN 0.644 nan 8.310 nan 0.000 0.469 37 S N 1.075 116.749 115.700 -0.043 0.000 2.472 37 S HA 0.374 4.842 4.470 -0.005 0.000 0.303 37 S C -2.055 172.445 174.600 -0.166 0.000 1.099 37 S CA -1.939 56.135 58.200 -0.211 0.000 1.077 37 S CB 1.505 64.336 63.200 -0.615 0.000 1.031 37 S HN -0.004 nan 8.310 nan 0.000 0.487 38 P HA 0.002 nan 4.420 nan 0.000 0.230 38 P C 0.936 178.205 177.300 -0.052 0.000 1.158 38 P CA 0.589 63.657 63.100 -0.053 0.000 0.769 38 P CB 0.036 31.713 31.700 -0.039 0.000 0.807 39 V N -1.186 118.648 119.914 -0.133 0.000 3.649 39 V HA 0.025 4.142 4.120 -0.005 0.000 0.275 39 V C 1.073 177.212 176.094 0.075 0.000 1.281 39 V CA 0.408 62.673 62.300 -0.059 0.000 1.143 39 V CB -1.341 30.432 31.823 -0.083 0.000 0.892 39 V HN 0.242 nan 8.190 nan 0.000 0.441 40 H N -0.309 118.783 119.070 0.036 0.000 2.525 40 H HA 0.540 5.093 4.556 -0.005 0.000 0.340 40 H C 0.283 175.656 175.328 0.075 0.000 1.168 40 H CA -1.129 54.948 56.048 0.048 0.000 1.247 40 H CB 1.204 30.989 29.762 0.038 0.000 1.568 40 H HN 0.166 nan 8.280 nan 0.000 0.536 41 R N 1.013 121.663 120.500 0.249 0.000 2.738 41 R HA 0.141 4.478 4.340 -0.005 0.000 0.275 41 R C -0.103 176.347 176.300 0.250 0.000 1.121 41 R CA -0.582 55.655 56.100 0.228 0.000 1.207 41 R CB 0.545 31.021 30.300 0.293 0.000 1.141 41 R HN 0.473 nan 8.270 nan 0.000 0.571 42 K N 1.457 121.975 120.400 0.197 0.000 2.436 42 K HA -0.007 4.310 4.320 -0.005 0.000 0.275 42 K C -0.479 176.291 176.600 0.283 0.000 0.999 42 K CA 0.079 56.471 56.287 0.175 0.000 0.980 42 K CB 0.289 32.841 32.500 0.087 0.000 0.919 42 K HN 0.363 nan 8.250 nan 0.000 0.484 43 D N 1.850 122.393 120.400 0.238 0.000 2.341 43 D HA 0.069 4.707 4.640 -0.005 0.000 0.245 43 D C -0.307 176.155 176.300 0.270 0.000 1.106 43 D CA -0.333 53.833 54.000 0.277 0.000 0.905 43 D CB 0.753 41.669 40.800 0.192 0.000 1.202 43 D HN 0.119 nan 8.370 nan 0.000 0.426 44 L N 2.146 123.580 121.223 0.352 0.000 2.292 44 L HA 0.281 4.618 4.340 -0.005 0.000 0.284 44 L C -0.919 176.091 176.870 0.235 0.000 1.065 44 L CA -0.423 54.582 54.840 0.276 0.000 0.806 44 L CB 1.441 43.724 42.059 0.373 0.000 1.175 44 L HN 0.084 nan 8.230 nan 0.000 0.431 45 V N 5.987 126.015 119.914 0.190 0.000 2.378 45 V HA 0.478 4.595 4.120 -0.005 0.000 0.288 45 V C -0.430 175.770 176.094 0.177 0.000 1.016 45 V CA -0.703 61.701 62.300 0.174 0.000 0.840 45 V CB 1.690 33.608 31.823 0.158 0.000 0.994 45 V HN 0.502 nan 8.190 nan 0.000 0.431 46 V N 5.719 125.746 119.914 0.188 0.000 2.459 46 V HA 0.628 4.745 4.120 -0.005 0.000 0.295 46 V C 0.015 176.198 176.094 0.149 0.000 1.029 46 V CA -0.672 61.748 62.300 0.201 0.000 0.874 46 V CB 1.726 33.716 31.823 0.279 0.000 0.985 46 V HN 0.873 nan 8.190 nan 0.000 0.438 47 R N 3.914 124.491 120.500 0.128 0.000 2.538 47 R HA 0.668 5.005 4.340 -0.005 0.000 0.292 47 R C -2.203 174.153 176.300 0.093 0.000 1.008 47 R CA -0.758 55.387 56.100 0.075 0.000 0.896 47 R CB 1.711 32.019 30.300 0.014 0.000 1.187 47 R HN 0.565 nan 8.270 nan 0.000 0.440 48 L N 3.307 124.602 121.223 0.121 0.000 2.313 48 L HA 0.541 4.878 4.340 -0.005 0.000 0.283 48 L C -0.070 176.969 176.870 0.281 0.000 1.013 48 L CA -0.119 54.855 54.840 0.223 0.000 0.816 48 L CB 1.990 44.237 42.059 0.314 0.000 1.236 48 L HN 0.847 nan 8.230 nan 0.000 0.419 49 T N -1.872 112.852 114.554 0.284 0.000 2.865 49 T HA 0.640 4.987 4.350 -0.005 0.000 0.294 49 T C -1.313 173.539 174.700 0.253 0.000 1.119 49 T CA -0.836 61.464 62.100 0.333 0.000 1.007 49 T CB 2.255 71.175 68.868 0.087 0.000 1.225 49 T HN 0.347 nan 8.240 nan 0.000 0.515 50 D N -0.249 120.281 120.400 0.216 0.000 2.549 50 D HA 0.307 4.945 4.640 -0.005 0.000 0.251 50 D C 0.123 176.469 176.300 0.078 0.000 1.153 50 D CA -0.473 53.525 54.000 -0.003 0.000 0.861 50 D CB 1.755 42.420 40.800 -0.225 0.000 1.207 50 D HN 0.451 nan 8.370 nan 0.000 0.543 51 D N 1.508 121.938 120.400 0.050 0.000 2.263 51 D HA -0.122 4.515 4.640 -0.005 0.000 0.208 51 D C 1.628 177.964 176.300 0.060 0.000 0.971 51 D CA 1.223 55.262 54.000 0.064 0.000 0.867 51 D CB 0.215 41.038 40.800 0.039 0.000 0.929 51 D HN 0.548 nan 8.370 nan 0.000 0.492 52 T N -2.961 111.618 114.554 0.042 0.000 3.069 52 T HA 0.088 4.435 4.350 -0.005 0.000 0.252 52 T C 0.063 174.812 174.700 0.081 0.000 1.053 52 T CA -0.403 61.725 62.100 0.047 0.000 0.964 52 T CB 0.540 69.418 68.868 0.018 0.000 1.005 52 T HN -0.220 nan 8.240 nan 0.000 0.532 53 D N 0.499 120.970 120.400 0.119 0.000 2.323 53 D HA 0.269 4.906 4.640 -0.005 0.000 0.242 53 D C 0.768 177.238 176.300 0.284 0.000 1.347 53 D CA -0.561 53.563 54.000 0.207 0.000 0.988 53 D CB 0.624 41.533 40.800 0.182 0.000 1.314 53 D HN 0.127 nan 8.370 nan 0.000 0.564 54 L N 2.337 123.724 121.223 0.273 0.000 2.549 54 L HA -0.057 4.280 4.340 -0.005 0.000 0.229 54 L C 1.111 178.062 176.870 0.135 0.000 1.158 54 L CA 0.642 55.593 54.840 0.185 0.000 0.842 54 L CB -0.303 41.797 42.059 0.069 0.000 0.952 54 L HN 0.450 nan 8.230 nan 0.000 0.452 55 Y N -1.297 119.089 120.300 0.144 0.000 2.544 55 Y HA -0.020 4.526 4.550 -0.007 0.000 0.286 55 Y C 0.901 176.878 175.900 0.129 0.000 1.141 55 Y CA -0.231 57.937 58.100 0.113 0.000 1.299 55 Y CB -0.101 38.417 38.460 0.097 0.000 1.030 55 Y HN 0.003 nan 8.280 nan 0.000 0.543 56 F N 1.561 121.619 119.950 0.181 0.000 2.404 56 F HA 0.513 5.039 4.527 -0.002 0.000 0.358 56 F C -0.887 174.944 175.800 0.052 0.000 1.120 56 F CA -1.292 56.783 58.000 0.126 0.000 1.144 56 F CB 0.560 39.653 39.000 0.156 0.000 1.133 56 F HN -0.169 nan 8.300 nan 0.000 0.495 57 L N 7.875 128.809 121.223 -0.482 0.000 2.562 57 L HA 0.480 4.817 4.340 -0.005 0.000 0.266 57 L C -2.340 174.152 176.870 -0.631 0.000 0.949 57 L CA -0.484 54.116 54.840 -0.400 0.000 0.879 57 L CB 1.296 43.208 42.059 -0.245 0.000 1.278 57 L HN 0.541 nan 8.230 nan 0.000 0.404 58 Y N 3.753 123.835 120.300 -0.363 0.000 2.462 58 Y HA 0.738 5.286 4.550 -0.002 0.000 0.346 58 Y C -0.123 175.709 175.900 -0.112 0.000 0.976 58 Y CA -0.487 57.473 58.100 -0.234 0.000 1.044 58 Y CB 2.206 40.535 38.460 -0.218 0.000 1.230 58 Y HN 0.784 nan 8.280 nan 0.000 0.455 59 N N 1.559 120.298 118.700 0.065 0.000 2.708 59 N HA 0.714 5.451 4.740 -0.005 0.000 0.257 59 N C -2.412 173.143 175.510 0.076 0.000 1.373 59 N CA -0.840 52.247 53.050 0.062 0.000 0.843 59 N CB 2.159 40.654 38.487 0.014 0.000 1.503 59 N HN 0.515 nan 8.380 nan 0.000 0.504 60 L N -0.357 120.921 121.223 0.092 0.000 2.588 60 L HA 0.617 4.954 4.340 -0.005 0.000 0.263 60 L C -1.942 174.995 176.870 0.111 0.000 0.935 60 L CA -0.473 54.422 54.840 0.091 0.000 0.891 60 L CB 1.552 43.671 42.059 0.099 0.000 1.318 60 L HN 0.756 nan 8.230 nan 0.000 0.409 61 I N 6.072 126.698 120.570 0.094 0.000 2.321 61 I HA 0.417 4.584 4.170 -0.005 0.000 0.291 61 I C -0.482 175.700 176.117 0.108 0.000 0.998 61 I CA -0.432 60.936 61.300 0.114 0.000 1.227 61 I CB 1.395 39.453 38.000 0.097 0.000 1.368 61 I HN 0.493 nan 8.210 nan 0.000 0.466 62 I N 6.213 126.878 120.570 0.159 0.000 2.371 62 I HA 0.168 4.335 4.170 -0.005 0.000 0.282 62 I C 0.639 176.823 176.117 0.112 0.000 1.031 62 I CA -0.235 61.150 61.300 0.142 0.000 1.180 62 I CB 1.200 39.353 38.000 0.254 0.000 1.336 62 I HN 0.610 nan 8.210 nan 0.000 0.467 63 S N 3.449 119.128 115.700 -0.035 0.000 2.645 63 S HA 0.187 4.654 4.470 -0.005 0.000 0.266 63 S C 1.077 175.343 174.600 -0.556 0.000 1.258 63 S CA -0.480 57.629 58.200 -0.151 0.000 0.990 63 S CB 1.713 64.842 63.200 -0.118 0.000 0.967 63 S HN 0.723 nan 8.310 nan 0.000 0.556 64 E N 0.629 120.382 120.200 -0.746 0.000 2.097 64 E HA -0.239 4.109 4.350 -0.005 0.000 0.196 64 E C 1.751 178.020 176.600 -0.552 0.000 1.000 64 E CA 1.794 57.570 56.400 -1.040 0.000 0.804 64 E CB -0.173 29.242 29.700 -0.475 0.000 0.740 64 E HN 0.829 nan 8.360 nan 0.000 0.454 65 E N 0.033 119.993 120.200 -0.401 0.000 2.107 65 E HA -0.161 4.186 4.350 -0.005 0.000 0.191 65 E C 1.796 178.267 176.600 -0.216 0.000 0.982 65 E CA 0.994 57.233 56.400 -0.269 0.000 0.809 65 E CB 0.037 29.588 29.700 -0.249 0.000 0.756 65 E HN 0.296 nan 8.360 nan 0.000 0.459 66 D N 0.461 120.734 120.400 -0.212 0.000 2.144 66 D HA -0.161 4.476 4.640 -0.005 0.000 0.199 66 D C 1.638 177.829 176.300 -0.181 0.000 0.984 66 D CA 0.757 54.662 54.000 -0.158 0.000 0.834 66 D CB -0.257 40.481 40.800 -0.104 0.000 0.955 66 D HN 0.116 nan 8.370 nan 0.000 0.465 67 F N 1.620 121.335 119.950 -0.392 0.000 2.234 67 F HA -0.161 4.363 4.527 -0.005 0.000 0.299 67 F C 2.234 177.856 175.800 -0.297 0.000 1.087 67 F CA 1.025 58.784 58.000 -0.402 0.000 1.340 67 F CB 0.078 38.778 39.000 -0.499 0.000 1.031 67 F HN -0.208 nan 8.300 nan 0.000 0.500 68 Q N 0.339 119.972 119.800 -0.278 0.000 2.084 68 Q HA -0.146 4.191 4.340 -0.005 0.000 0.202 68 Q C 2.469 178.283 176.000 -0.311 0.000 0.978 68 Q CA 1.875 57.511 55.803 -0.279 0.000 0.844 68 Q CB -0.731 27.918 28.738 -0.148 0.000 0.898 68 Q HN 0.409 nan 8.270 nan 0.000 0.426 69 S N 0.892 116.438 115.700 -0.256 0.000 2.368 69 S HA -0.121 4.346 4.470 -0.005 0.000 0.224 69 S C 1.890 176.332 174.600 -0.262 0.000 1.029 69 S CA 0.675 58.748 58.200 -0.212 0.000 0.988 69 S CB -0.247 62.859 63.200 -0.157 0.000 0.838 69 S HN 0.186 nan 8.310 nan 0.000 0.462 70 L N 2.236 123.248 121.223 -0.350 0.000 2.017 70 L HA -0.054 4.283 4.340 -0.005 0.000 0.208 70 L C 2.301 178.892 176.870 -0.465 0.000 1.073 70 L CA 1.826 56.433 54.840 -0.388 0.000 0.745 70 L CB -0.646 41.136 42.059 -0.462 0.000 0.894 70 L HN 0.203 nan 8.230 nan 0.000 0.432 71 K N -1.217 118.750 120.400 -0.721 0.000 2.063 71 K HA -0.159 4.158 4.320 -0.005 0.000 0.208 71 K C 1.880 178.289 176.600 -0.319 0.000 1.048 71 K CA 1.910 57.820 56.287 -0.628 0.000 0.928 71 K CB -0.100 31.924 32.500 -0.793 0.000 0.713 71 K HN 0.251 nan 8.250 nan 0.000 0.442 72 V N 1.390 121.144 119.914 -0.267 0.000 2.307 72 V HA -0.222 3.896 4.120 -0.005 0.000 0.245 72 V C 2.277 178.289 176.094 -0.137 0.000 1.045 72 V CA 1.780 63.980 62.300 -0.166 0.000 1.024 72 V CB -0.466 31.273 31.823 -0.140 0.000 0.651 72 V HN 0.413 nan 8.190 nan 0.000 0.449 73 Q N -0.497 119.213 119.800 -0.149 0.000 2.167 73 Q HA -0.188 4.149 4.340 -0.005 0.000 0.202 73 Q C 2.002 177.943 176.000 -0.097 0.000 0.970 73 Q CA 1.393 57.128 55.803 -0.112 0.000 0.855 73 Q CB -0.047 28.623 28.738 -0.112 0.000 0.911 73 Q HN 0.675 nan 8.270 nan 0.000 0.438 74 Q N -1.340 118.389 119.800 -0.118 0.000 2.217 74 Q HA 0.182 4.519 4.340 -0.005 0.000 0.217 74 Q C 0.261 176.216 176.000 -0.075 0.000 0.844 74 Q CA 0.270 56.022 55.803 -0.086 0.000 0.957 74 Q CB 1.405 30.093 28.738 -0.083 0.000 1.127 74 Q HN 0.431 nan 8.270 nan 0.000 0.503 75 G N 1.961 110.706 108.800 -0.092 0.000 2.272 75 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.280 75 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.280 75 G C -0.088 174.782 174.900 -0.051 0.000 1.067 75 G CA -0.101 44.959 45.100 -0.067 0.000 0.902 75 G HN 0.223 nan 8.290 nan 0.000 0.500 76 L N -0.779 120.399 121.223 -0.076 0.000 2.426 76 L HA 0.335 4.672 4.340 -0.005 0.000 0.271 76 L C 1.756 178.639 176.870 0.022 0.000 1.169 76 L CA -0.399 54.433 54.840 -0.014 0.000 0.836 76 L CB 0.760 42.801 42.059 -0.029 0.000 1.112 76 L HN 0.119 nan 8.230 nan 0.000 0.465 77 L N 4.292 125.557 121.223 0.070 0.000 2.667 77 L HA 0.302 4.639 4.340 -0.005 0.000 0.232 77 L C 0.417 177.353 176.870 0.110 0.000 1.138 77 L CA 0.027 54.909 54.840 0.070 0.000 0.921 77 L CB -0.062 42.029 42.059 0.053 0.000 1.180 77 L HN 0.579 nan 8.230 nan 0.000 0.487 78 I N -3.621 117.056 120.570 0.179 0.000 3.023 78 I HA 0.598 4.765 4.170 -0.005 0.000 0.312 78 I C -0.760 175.544 176.117 0.313 0.000 1.056 78 I CA -1.033 60.392 61.300 0.209 0.000 1.033 78 I CB 1.564 39.694 38.000 0.217 0.000 1.233 78 I HN -0.120 nan 8.210 nan 0.000 0.462 79 D N 1.032 121.569 120.400 0.228 0.000 2.487 79 D HA 0.215 4.852 4.640 -0.005 0.000 0.262 79 D C 0.571 176.842 176.300 -0.049 0.000 1.130 79 D CA -0.632 53.520 54.000 0.253 0.000 1.038 79 D CB 0.623 41.522 40.800 0.166 0.000 1.142 79 D HN 0.545 nan 8.370 nan 0.000 0.575 80 F N 0.214 119.889 119.950 -0.458 0.000 2.192 80 F HA -0.181 4.343 4.527 -0.005 0.000 0.301 80 F C 2.328 177.922 175.800 -0.344 0.000 1.079 80 F CA 2.186 59.678 58.000 -0.847 0.000 1.303 80 F CB -0.918 37.798 39.000 -0.473 0.000 1.024 80 F HN 0.537 nan 8.300 nan 0.000 0.494 81 T N -2.692 111.738 114.554 -0.206 0.000 2.833 81 T HA -0.156 4.191 4.350 -0.005 0.000 0.269 81 T C 2.007 176.589 174.700 -0.196 0.000 1.054 81 T CA 1.469 63.436 62.100 -0.221 0.000 1.135 81 T CB -0.901 67.918 68.868 -0.083 0.000 0.869 81 T HN 0.358 nan 8.240 nan 0.000 0.466 82 S N -0.375 115.253 115.700 -0.119 0.000 2.524 82 S HA 0.233 4.700 4.470 -0.005 0.000 0.215 82 S C 1.471 176.048 174.600 -0.038 0.000 0.986 82 S CA -0.419 57.742 58.200 -0.064 0.000 0.911 82 S CB -0.726 62.472 63.200 -0.004 0.000 0.805 82 S HN 0.382 nan 8.310 nan 0.000 0.501 83 F N 4.268 124.075 119.950 -0.238 0.000 2.095 83 F HA 0.096 4.620 4.527 -0.005 0.000 0.298 83 F C -1.201 174.569 175.800 -0.050 0.000 1.104 83 F CA 0.985 58.896 58.000 -0.149 0.000 1.232 83 F CB -1.478 37.329 39.000 -0.322 0.000 0.987 83 F HN 0.175 nan 8.300 nan 0.000 0.475 84 P HA -0.227 nan 4.420 nan 0.000 0.215 84 P C 1.476 178.619 177.300 -0.262 0.000 1.153 84 P CA 2.027 64.935 63.100 -0.319 0.000 0.853 84 P CB -0.149 31.427 31.700 -0.206 0.000 0.788 85 Q N -0.078 119.609 119.800 -0.188 0.000 2.119 85 Q HA -0.145 4.192 4.340 -0.005 0.000 0.201 85 Q C 1.883 177.799 176.000 -0.139 0.000 0.972 85 Q CA 1.708 57.425 55.803 -0.144 0.000 0.847 85 Q CB -0.625 28.056 28.738 -0.095 0.000 0.903 85 Q HN -0.003 nan 8.270 nan 0.000 0.433 86 K N -0.284 120.048 120.400 -0.113 0.000 2.057 86 K HA -0.096 4.221 4.320 -0.005 0.000 0.206 86 K C 1.888 178.450 176.600 -0.064 0.000 1.050 86 K CA 0.807 57.061 56.287 -0.055 0.000 0.935 86 K CB -0.748 31.776 32.500 0.040 0.000 0.715 86 K HN 0.250 nan 8.250 nan 0.000 0.439 87 F N 2.315 122.016 119.950 -0.415 0.000 2.095 87 F HA -0.129 4.394 4.527 -0.005 0.000 0.298 87 F C 2.055 177.614 175.800 -0.401 0.000 1.104 87 F CA 0.924 58.650 58.000 -0.457 0.000 1.232 87 F CB -0.672 37.875 39.000 -0.755 0.000 0.987 87 F HN -0.132 nan 8.300 nan 0.000 0.475 88 I N 0.095 120.378 120.570 -0.478 0.000 2.226 88 I HA -0.307 3.860 4.170 -0.005 0.000 0.245 88 I C 2.111 178.003 176.117 -0.376 0.000 1.100 88 I CA 1.533 62.453 61.300 -0.634 0.000 1.374 88 I CB -0.617 37.121 38.000 -0.436 0.000 1.057 88 I HN 0.037 nan 8.210 nan 0.000 0.413 89 D N 0.902 121.168 120.400 -0.223 0.000 2.149 89 D HA -0.152 4.485 4.640 -0.005 0.000 0.198 89 D C 2.345 178.523 176.300 -0.203 0.000 0.990 89 D CA 1.264 55.165 54.000 -0.165 0.000 0.839 89 D CB -0.237 40.496 40.800 -0.112 0.000 0.948 89 D HN 0.315 nan 8.370 nan 0.000 0.460 90 L N 0.187 121.296 121.223 -0.191 0.000 2.056 90 L HA -0.121 4.216 4.340 -0.005 0.000 0.207 90 L C 2.564 179.292 176.870 -0.236 0.000 1.078 90 L CA 0.571 55.280 54.840 -0.219 0.000 0.749 90 L CB -0.307 41.716 42.059 -0.060 0.000 0.901 90 L HN 0.040 nan 8.230 nan 0.000 0.433 91 L N -0.683 120.376 121.223 -0.273 0.000 2.083 91 L HA -0.179 4.158 4.340 -0.005 0.000 0.209 91 L C 2.673 179.445 176.870 -0.162 0.000 1.083 91 L CA 0.927 55.599 54.840 -0.280 0.000 0.752 91 L CB -0.478 41.209 42.059 -0.619 0.000 0.899 91 L HN 0.272 nan 8.230 nan 0.000 0.433 92 E N 0.022 120.126 120.200 -0.160 0.000 2.150 92 E HA -0.213 4.135 4.350 -0.005 0.000 0.193 92 E C 2.154 178.694 176.600 -0.100 0.000 0.985 92 E CA 0.984 57.341 56.400 -0.071 0.000 0.814 92 E CB -0.086 29.579 29.700 -0.058 0.000 0.752 92 E HN 0.603 nan 8.360 nan 0.000 0.466 93 Q N -0.354 119.328 119.800 -0.197 0.000 2.172 93 Q HA -0.088 4.249 4.340 -0.005 0.000 0.200 93 Q C 2.384 178.311 176.000 -0.122 0.000 0.964 93 Q CA 1.145 56.795 55.803 -0.253 0.000 0.855 93 Q CB -0.094 28.256 28.738 -0.647 0.000 0.918 93 Q HN 0.278 nan 8.270 nan 0.000 0.444 94 C N 0.310 119.552 119.300 -0.096 0.000 2.429 94 C HA -0.106 4.351 4.460 -0.005 0.000 0.277 94 C C 2.484 177.484 174.990 0.016 0.000 1.262 94 C CA 0.417 59.439 59.018 0.007 0.000 1.733 94 C CB -0.774 26.968 27.740 0.004 0.000 2.010 94 C HN 0.487 nan 8.230 nan 0.000 0.483 95 I N 0.070 120.641 120.570 0.002 0.000 2.179 95 I HA -0.233 3.934 4.170 -0.005 0.000 0.242 95 I C 2.465 178.589 176.117 0.011 0.000 1.088 95 I CA 1.386 62.696 61.300 0.016 0.000 1.357 95 I CB -0.503 37.514 38.000 0.028 0.000 1.051 95 I HN 0.358 nan 8.210 nan 0.000 0.409 96 C N 0.554 119.856 119.300 0.003 0.000 2.419 96 C HA -0.107 4.350 4.460 -0.005 0.000 0.283 96 C C 2.360 177.365 174.990 0.026 0.000 1.373 96 C CA 0.794 59.817 59.018 0.009 0.000 1.781 96 C CB -1.019 26.721 27.740 -0.000 0.000 1.886 96 C HN 0.480 nan 8.230 nan 0.000 0.520 97 E N 0.056 120.280 120.200 0.040 0.000 2.490 97 E HA -0.040 4.307 4.350 -0.005 0.000 0.209 97 E C 2.207 178.827 176.600 0.034 0.000 0.971 97 E CA 0.035 56.466 56.400 0.052 0.000 0.988 97 E CB -0.324 29.436 29.700 0.099 0.000 1.029 97 E HN 0.815 nan 8.360 nan 0.000 0.496 98 Q N 0.643 120.459 119.800 0.027 0.000 2.226 98 Q HA -0.111 4.226 4.340 -0.005 0.000 0.204 98 Q C 0.287 176.295 176.000 0.012 0.000 0.975 98 Q CA 1.164 56.978 55.803 0.019 0.000 0.866 98 Q CB -0.082 28.666 28.738 0.017 0.000 0.915 98 Q HN -0.070 nan 8.270 nan 0.000 0.440 99 D N 0.947 121.354 120.400 0.011 0.000 2.587 99 D HA 0.227 4.864 4.640 -0.005 0.000 0.233 99 D C -0.617 175.688 176.300 0.008 0.000 1.213 99 D CA 0.124 54.128 54.000 0.007 0.000 0.827 99 D CB 0.361 41.164 40.800 0.005 0.000 1.006 99 D HN 0.249 nan 8.370 nan 0.000 0.490 100 K N 0.003 120.409 120.400 0.009 0.000 2.221 100 K HA 0.193 4.511 4.320 -0.005 0.000 0.243 100 K C 0.991 177.595 176.600 0.006 0.000 0.968 100 K CA -0.704 55.588 56.287 0.009 0.000 0.846 100 K CB 2.325 34.832 32.500 0.012 0.000 1.141 100 K HN -0.308 nan 8.250 nan 0.000 0.434 101 E N 1.349 121.552 120.200 0.005 0.000 2.033 101 E HA -0.187 4.160 4.350 -0.005 0.000 0.199 101 E C -0.249 176.353 176.600 0.003 0.000 1.011 101 E CA 1.685 58.088 56.400 0.005 0.000 0.815 101 E CB 0.164 29.867 29.700 0.006 0.000 0.755 101 E HN 0.391 nan 8.360 nan 0.000 0.451 102 N N 1.018 119.718 118.700 0.001 0.000 2.746 102 N HA 0.224 4.961 4.740 -0.005 0.000 0.250 102 N C -2.683 172.817 175.510 -0.017 0.000 1.146 102 N CA -1.200 51.846 53.050 -0.007 0.000 0.828 102 N CB 1.665 40.151 38.487 -0.002 0.000 1.158 102 N HN 0.036 nan 8.380 nan 0.000 0.519 103 P HA 0.061 nan 4.420 nan 0.000 0.263 103 P C 0.858 178.120 177.300 -0.063 0.000 1.195 103 P CA -0.018 63.072 63.100 -0.016 0.000 0.762 103 P CB 1.185 32.881 31.700 -0.007 0.000 0.799 104 R N 2.614 123.078 120.500 -0.061 0.000 2.115 104 R HA 0.026 4.363 4.340 -0.005 0.000 0.230 104 R C -0.112 175.929 176.300 -0.432 0.000 1.111 104 R CA 1.039 57.013 56.100 -0.210 0.000 0.976 104 R CB -0.007 30.198 30.300 -0.159 0.000 0.870 104 R HN 0.341 nan 8.270 nan 0.000 0.445 105 F N 0.966 120.866 119.950 -0.083 0.000 2.507 105 F HA 0.376 4.900 4.527 -0.005 0.000 0.325 105 F C -0.763 174.985 175.800 -0.087 0.000 1.116 105 F CA -1.224 56.711 58.000 -0.109 0.000 0.930 105 F CB 1.948 40.874 39.000 -0.123 0.000 1.146 105 F HN -0.129 nan 8.300 nan 0.000 0.447 106 L N 2.018 123.290 121.223 0.082 0.000 2.415 106 L HA 0.807 5.144 4.340 -0.005 0.000 0.256 106 L C -1.923 174.976 176.870 0.048 0.000 1.010 106 L CA -1.151 53.712 54.840 0.039 0.000 0.826 106 L CB 1.455 43.503 42.059 -0.018 0.000 1.405 106 L HN 0.433 nan 8.230 nan 0.000 0.410 107 L N 1.519 122.767 121.223 0.041 0.000 2.296 107 L HA 0.635 4.972 4.340 -0.005 0.000 0.286 107 L C -0.598 176.294 176.870 0.036 0.000 1.023 107 L CA 0.334 55.203 54.840 0.048 0.000 0.812 107 L CB 1.347 43.435 42.059 0.049 0.000 1.223 107 L HN 0.806 nan 8.230 nan 0.000 0.421 108 Q N 4.046 123.869 119.800 0.039 0.000 2.342 108 Q HA 0.560 4.897 4.340 -0.005 0.000 0.267 108 Q C -1.544 174.466 176.000 0.017 0.000 1.038 108 Q CA -0.901 54.918 55.803 0.026 0.000 0.832 108 Q CB 2.855 31.610 28.738 0.027 0.000 1.323 108 Q HN 0.523 nan 8.270 nan 0.000 0.448 109 L N 1.703 122.926 121.223 0.001 0.000 2.353 109 L HA 0.439 4.776 4.340 -0.005 0.000 0.270 109 L C -1.433 175.413 176.870 -0.039 0.000 1.003 109 L CA 0.097 54.913 54.840 -0.040 0.000 0.862 109 L CB 1.460 43.486 42.059 -0.056 0.000 1.221 109 L HN 0.478 nan 8.230 nan 0.000 0.430 110 S N 2.307 117.985 115.700 -0.036 0.000 2.659 110 S HA 0.500 4.967 4.470 -0.005 0.000 0.312 110 S C -0.444 174.146 174.600 -0.017 0.000 1.114 110 S CA -0.534 57.658 58.200 -0.013 0.000 1.063 110 S CB 1.558 64.761 63.200 0.005 0.000 0.996 110 S HN 0.584 nan 8.310 nan 0.000 0.478 111 S N 1.880 117.577 115.700 -0.004 0.000 2.525 111 S HA 0.292 4.759 4.470 -0.005 0.000 0.278 111 S C 1.212 175.823 174.600 0.019 0.000 1.234 111 S CA -0.615 57.590 58.200 0.009 0.000 1.058 111 S CB 0.593 63.812 63.200 0.031 0.000 0.983 111 S HN 0.762 nan 8.310 nan 0.000 0.495 112 S N 3.225 118.935 115.700 0.016 0.000 2.607 112 S HA 0.168 4.635 4.470 -0.005 0.000 0.224 112 S C 0.637 175.252 174.600 0.025 0.000 0.969 112 S CA -0.265 57.945 58.200 0.017 0.000 0.927 112 S CB -0.165 63.042 63.200 0.011 0.000 0.772 112 S HN 0.464 nan 8.310 nan 0.000 0.533 113 S N 1.047 116.767 115.700 0.034 0.000 2.786 113 S HA 0.614 5.081 4.470 -0.005 0.000 0.307 113 S C -0.100 174.539 174.600 0.064 0.000 1.121 113 S CA -0.684 57.544 58.200 0.047 0.000 0.975 113 S CB 1.431 64.658 63.200 0.045 0.000 1.220 113 S HN 0.388 nan 8.310 nan 0.000 0.550 114 S N 0.324 116.076 115.700 0.087 0.000 2.576 114 S HA 0.379 4.846 4.470 -0.005 0.000 0.276 114 S C 1.171 175.851 174.600 0.134 0.000 1.339 114 S CA -0.176 58.094 58.200 0.117 0.000 1.039 114 S CB 0.638 63.935 63.200 0.161 0.000 0.902 114 S HN 0.773 nan 8.310 nan 0.000 0.516 115 A N 3.946 126.851 122.820 0.142 0.000 2.125 115 A HA 0.018 4.335 4.320 -0.005 0.000 0.219 115 A C 1.531 179.225 177.584 0.184 0.000 1.156 115 A CA 1.048 53.174 52.037 0.149 0.000 0.671 115 A CB -0.736 18.347 19.000 0.138 0.000 0.794 115 A HN 0.945 nan 8.150 nan 0.000 0.459 116 F N 0.797 120.783 119.950 0.060 0.000 2.748 116 F HA 0.113 4.638 4.527 -0.004 0.000 0.299 116 F C -0.476 175.364 175.800 0.067 0.000 1.154 116 F CA -0.262 57.772 58.000 0.057 0.000 1.446 116 F CB 0.100 39.125 39.000 0.041 0.000 1.112 116 F HN 0.056 nan 8.300 nan 0.000 0.584 117 D N -0.362 120.040 120.400 0.004 0.000 2.163 117 D HA 0.070 4.708 4.640 -0.005 0.000 0.248 117 D C -0.745 175.546 176.300 -0.015 0.000 1.035 117 D CA -0.254 53.717 54.000 -0.048 0.000 0.872 117 D CB 0.824 41.651 40.800 0.045 0.000 1.183 117 D HN 0.122 nan 8.370 nan 0.000 0.445 118 H N 0.693 119.688 119.070 -0.125 0.000 3.045 118 H HA 0.325 4.880 4.556 -0.002 0.000 0.254 118 H C -0.609 174.689 175.328 -0.050 0.000 1.747 118 H CA -0.206 55.783 56.048 -0.099 0.000 1.444 118 H CB -0.315 29.373 29.762 -0.123 0.000 1.778 118 H HN 0.185 nan 8.280 nan 0.000 0.544 119 S N 2.872 118.465 115.700 -0.178 0.000 2.627 119 S HA 0.604 5.071 4.470 -0.005 0.000 0.283 119 S C -3.023 171.544 174.600 -0.055 0.000 1.127 119 S CA -1.931 56.200 58.200 -0.115 0.000 0.863 119 S CB 1.983 65.170 63.200 -0.021 0.000 1.121 119 S HN 0.263 nan 8.310 nan 0.000 0.479 120 P HA 0.324 nan 4.420 nan 0.000 0.267 120 P C -0.841 176.487 177.300 0.048 0.000 1.200 120 P CA 0.012 63.133 63.100 0.034 0.000 0.772 120 P CB 0.479 32.181 31.700 0.004 0.000 0.855 121 S N 1.532 117.251 115.700 0.032 0.000 2.500 121 S HA 0.353 4.820 4.470 -0.005 0.000 0.301 121 S C -0.469 174.084 174.600 -0.079 0.000 1.092 121 S CA -0.772 57.379 58.200 -0.080 0.000 1.030 121 S CB 0.782 63.802 63.200 -0.301 0.000 1.031 121 S HN 0.333 nan 8.310 nan 0.000 0.483 122 N N 1.587 120.257 118.700 -0.051 0.000 2.430 122 N HA 0.309 5.046 4.740 -0.005 0.000 0.265 122 N C -0.919 174.574 175.510 -0.029 0.000 1.100 122 N CA -0.513 52.520 53.050 -0.029 0.000 0.961 122 N CB 0.541 39.022 38.487 -0.011 0.000 1.075 122 N HN 0.327 nan 8.380 nan 0.000 0.478 123 L N 3.525 124.741 121.223 -0.012 0.000 2.295 123 L HA 0.299 4.636 4.340 -0.005 0.000 0.288 123 L C -0.882 176.012 176.870 0.040 0.000 1.079 123 L CA -0.256 54.597 54.840 0.020 0.000 0.830 123 L CB -0.162 41.933 42.059 0.059 0.000 1.200 123 L HN 0.501 nan 8.230 nan 0.000 0.438 124 N N 6.208 124.936 118.700 0.047 0.000 2.392 124 N HA 0.432 5.169 4.740 -0.005 0.000 0.283 124 N C -0.783 174.779 175.510 0.087 0.000 1.003 124 N CA -0.278 52.809 53.050 0.063 0.000 0.892 124 N CB 2.149 40.668 38.487 0.054 0.000 1.193 124 N HN 0.497 nan 8.380 nan 0.000 0.487 125 I N 2.057 122.697 120.570 0.116 0.000 2.297 125 I HA 0.240 4.407 4.170 -0.005 0.000 0.291 125 I C -0.336 175.876 176.117 0.158 0.000 1.033 125 I CA -0.658 60.721 61.300 0.133 0.000 1.253 125 I CB 0.849 38.935 38.000 0.142 0.000 1.396 125 I HN -0.013 nan 8.210 nan 0.000 0.476 126 V N 6.159 126.143 119.914 0.117 0.000 2.495 126 V HA 0.286 4.403 4.120 -0.005 0.000 0.298 126 V C 0.020 176.089 176.094 -0.042 0.000 1.031 126 V CA -0.746 61.601 62.300 0.077 0.000 0.871 126 V CB 1.963 33.793 31.823 0.012 0.000 0.988 126 V HN 0.682 nan 8.190 nan 0.000 0.432 127 E N 2.885 123.027 120.200 -0.095 0.000 2.200 127 E HA 0.385 4.732 4.350 -0.005 0.000 0.283 127 E C -0.088 176.322 176.600 -0.317 0.000 1.015 127 E CA -0.501 55.614 56.400 -0.475 0.000 0.819 127 E CB 1.199 30.629 29.700 -0.450 0.000 1.081 127 E HN 0.851 nan 8.360 nan 0.000 0.397 128 T N 2.428 116.734 114.554 -0.414 0.000 2.897 128 T HA 0.316 4.663 4.350 -0.005 0.000 0.294 128 T C 0.011 174.673 174.700 -0.063 0.000 1.004 128 T CA -0.848 61.037 62.100 -0.358 0.000 1.106 128 T CB 1.016 69.674 68.868 -0.350 0.000 0.949 128 T HN 0.356 nan 8.240 nan 0.000 0.520 129 N N 0.055 118.875 118.700 0.200 0.000 2.329 129 N HA 0.499 5.236 4.740 -0.005 0.000 0.282 129 N C 0.651 176.263 175.510 0.169 0.000 1.198 129 N CA -0.351 52.794 53.050 0.159 0.000 0.790 129 N CB 2.072 40.663 38.487 0.172 0.000 1.579 129 N HN 0.683 nan 8.380 nan 0.000 0.475 130 A N 1.551 124.447 122.820 0.127 0.000 2.066 130 A HA -0.030 4.287 4.320 -0.005 0.000 0.218 130 A C 1.483 179.145 177.584 0.131 0.000 1.157 130 A CA 0.974 53.076 52.037 0.108 0.000 0.670 130 A CB -0.477 18.579 19.000 0.092 0.000 0.804 130 A HN 0.615 nan 8.150 nan 0.000 0.453 131 F N -0.171 119.778 119.950 -0.002 0.000 2.383 131 F HA 0.303 4.827 4.527 -0.005 0.000 0.287 131 F C 0.584 176.359 175.800 -0.041 0.000 1.069 131 F CA 1.229 59.218 58.000 -0.018 0.000 1.402 131 F CB 0.385 39.380 39.000 -0.008 0.000 1.116 131 F HN 0.176 nan 8.300 nan 0.000 0.549 132 K N -0.152 120.224 120.400 -0.040 0.000 2.622 132 K HA 0.133 4.450 4.320 -0.005 0.000 0.263 132 K C -1.789 174.844 176.600 0.055 0.000 0.947 132 K CA -0.743 55.444 56.287 -0.167 0.000 0.885 132 K CB 0.290 32.623 32.500 -0.278 0.000 1.362 132 K HN -0.116 nan 8.250 nan 0.000 0.413 133 H N 2.774 121.826 119.070 -0.030 0.000 2.848 133 H HA 0.234 4.787 4.556 -0.005 0.000 0.341 133 H C -0.333 175.008 175.328 0.021 0.000 1.060 133 H CA -0.011 56.033 56.048 -0.006 0.000 1.444 133 H CB 0.440 30.195 29.762 -0.012 0.000 1.446 133 H HN 0.387 nan 8.280 nan 0.000 0.583 134 L N 2.903 124.230 121.223 0.174 0.000 2.298 134 L HA 0.240 4.577 4.340 -0.005 0.000 0.284 134 L C 0.369 177.370 176.870 0.217 0.000 1.013 134 L CA -0.570 54.360 54.840 0.150 0.000 0.824 134 L CB 1.315 43.452 42.059 0.130 0.000 1.221 134 L HN 0.495 nan 8.230 nan 0.000 0.418 135 T N 1.707 116.356 114.554 0.159 0.000 2.723 135 T HA 0.162 4.509 4.350 -0.005 0.000 0.297 135 T C 1.115 175.933 174.700 0.197 0.000 0.925 135 T CA -0.162 62.047 62.100 0.181 0.000 1.030 135 T CB 0.221 69.152 68.868 0.104 0.000 0.905 135 T HN 0.495 nan 8.240 nan 0.000 0.502 136 H N 1.973 121.112 119.070 0.114 0.000 2.448 136 H HA 0.230 4.783 4.556 -0.005 0.000 0.292 136 H C 0.199 175.583 175.328 0.094 0.000 1.035 136 H CA 0.359 56.480 56.048 0.123 0.000 1.349 136 H CB 0.448 30.317 29.762 0.178 0.000 1.425 136 H HN 0.208 nan 8.280 nan 0.000 0.539 137 L N -0.097 121.251 121.223 0.207 0.000 2.549 137 L HA 0.335 4.672 4.340 -0.005 0.000 0.259 137 L C -1.281 175.629 176.870 0.067 0.000 0.934 137 L CA -0.454 54.456 54.840 0.116 0.000 0.865 137 L CB 2.538 44.664 42.059 0.111 0.000 1.352 137 L HN -0.174 nan 8.230 nan 0.000 0.410 138 S N 4.748 120.462 115.700 0.023 0.000 2.647 138 S HA 0.829 5.296 4.470 -0.005 0.000 0.300 138 S C -1.351 173.235 174.600 -0.023 0.000 1.129 138 S CA -0.507 57.697 58.200 0.006 0.000 1.029 138 S CB 0.635 63.839 63.200 0.007 0.000 1.007 138 S HN 0.604 nan 8.310 nan 0.000 0.484 139 L N 4.123 125.331 121.223 -0.024 0.000 2.346 139 L HA 0.580 4.917 4.340 -0.005 0.000 0.276 139 L C 0.002 176.867 176.870 -0.007 0.000 1.006 139 L CA -0.807 54.018 54.840 -0.026 0.000 0.817 139 L CB 1.921 43.956 42.059 -0.040 0.000 1.272 139 L HN 0.531 nan 8.230 nan 0.000 0.421 140 K N 3.242 123.639 120.400 -0.006 0.000 2.231 140 K HA 0.355 4.672 4.320 -0.005 0.000 0.275 140 K C -1.022 175.591 176.600 0.023 0.000 1.105 140 K CA -0.702 55.586 56.287 0.001 0.000 0.931 140 K CB 0.374 32.869 32.500 -0.008 0.000 1.296 140 K HN 0.325 nan 8.250 nan 0.000 0.446 141 L N 4.718 125.962 121.223 0.035 0.000 2.371 141 L HA 0.337 4.674 4.340 -0.005 0.000 0.272 141 L C -0.128 176.829 176.870 0.145 0.000 1.124 141 L CA -0.097 54.797 54.840 0.090 0.000 0.816 141 L CB 1.003 43.115 42.059 0.087 0.000 1.129 141 L HN 0.495 nan 8.230 nan 0.000 0.448 142 L N 5.289 126.583 121.223 0.118 0.000 2.322 142 L HA 0.516 4.853 4.340 -0.005 0.000 0.279 142 L C -2.065 174.755 176.870 -0.083 0.000 1.036 142 L CA -1.846 53.011 54.840 0.029 0.000 0.807 142 L CB 1.596 43.641 42.059 -0.023 0.000 1.226 142 L HN 0.448 nan 8.230 nan 0.000 0.433 143 P HA 0.069 nan 4.420 nan 0.000 0.276 143 P C -0.105 176.966 177.300 -0.382 0.000 1.230 143 P CA -0.224 62.418 63.100 -0.763 0.000 0.776 143 P CB 0.818 31.999 31.700 -0.865 0.000 0.888 144 G N 2.781 111.366 108.800 -0.357 0.000 2.340 144 G HA2 0.246 4.203 3.960 -0.005 0.000 0.245 144 G HA3 0.246 4.203 3.960 -0.005 0.000 0.245 144 G C 0.574 175.450 174.900 -0.041 0.000 1.294 144 G CA -0.156 44.847 45.100 -0.161 0.000 0.896 144 G HN 0.618 nan 8.290 nan 0.000 0.522 145 S N 1.618 117.311 115.700 -0.012 0.000 2.641 145 S HA 0.136 4.603 4.470 -0.005 0.000 0.261 145 S C 0.924 175.505 174.600 -0.031 0.000 1.257 145 S CA -0.141 58.060 58.200 0.001 0.000 0.983 145 S CB 1.080 64.280 63.200 0.001 0.000 0.990 145 S HN 0.521 nan 8.310 nan 0.000 0.572 146 D N 0.914 121.286 120.400 -0.047 0.000 2.144 146 D HA -0.060 4.577 4.640 -0.005 0.000 0.199 146 D C 1.953 178.234 176.300 -0.031 0.000 0.984 146 D CA 1.665 55.636 54.000 -0.047 0.000 0.834 146 D CB -0.925 39.843 40.800 -0.053 0.000 0.955 146 D HN 0.656 nan 8.370 nan 0.000 0.465 147 T N 1.267 115.806 114.554 -0.024 0.000 2.737 147 T HA -0.116 4.231 4.350 -0.005 0.000 0.265 147 T C 1.347 176.043 174.700 -0.006 0.000 1.038 147 T CA 1.125 63.215 62.100 -0.017 0.000 1.144 147 T CB -0.183 68.675 68.868 -0.017 0.000 0.866 147 T HN 0.085 nan 8.240 nan 0.000 0.434 148 D N 1.035 121.431 120.400 -0.007 0.000 2.097 148 D HA -0.029 4.608 4.640 -0.005 0.000 0.195 148 D C 2.116 178.440 176.300 0.040 0.000 0.989 148 D CA 0.882 54.886 54.000 0.006 0.000 0.827 148 D CB -0.327 40.462 40.800 -0.017 0.000 0.966 148 D HN 0.357 nan 8.370 nan 0.000 0.456 149 I N 0.817 121.397 120.570 0.018 0.000 2.252 149 I HA -0.237 3.930 4.170 -0.005 0.000 0.245 149 I C 2.525 178.680 176.117 0.063 0.000 1.102 149 I CA 0.944 62.273 61.300 0.049 0.000 1.385 149 I CB -0.189 37.803 38.000 -0.012 0.000 1.064 149 I HN -0.029 nan 8.210 nan 0.000 0.414 150 K N 1.630 122.038 120.400 0.014 0.000 2.026 150 K HA -0.269 4.048 4.320 -0.005 0.000 0.208 150 K C 2.239 178.846 176.600 0.011 0.000 1.048 150 K CA 1.756 58.042 56.287 -0.002 0.000 0.929 150 K CB -0.072 32.418 32.500 -0.016 0.000 0.713 150 K HN 0.104 nan 8.250 nan 0.000 0.439 151 K N -0.375 120.042 120.400 0.028 0.000 2.026 151 K HA -0.234 4.083 4.320 -0.005 0.000 0.208 151 K C 2.240 178.880 176.600 0.066 0.000 1.048 151 K CA 1.668 57.975 56.287 0.033 0.000 0.929 151 K CB -0.373 32.144 32.500 0.028 0.000 0.713 151 K HN 0.218 nan 8.250 nan 0.000 0.439 152 Y N 1.488 121.782 120.300 -0.010 0.000 2.114 152 Y HA -0.189 4.358 4.550 -0.006 0.000 0.284 152 Y C 1.708 177.610 175.900 0.002 0.000 1.143 152 Y CA 1.664 59.767 58.100 0.005 0.000 1.135 152 Y CB -0.352 38.114 38.460 0.010 0.000 0.980 152 Y HN 0.015 nan 8.280 nan 0.000 0.499 153 L N -0.087 121.059 121.223 -0.128 0.000 2.191 153 L HA -0.190 4.147 4.340 -0.005 0.000 0.212 153 L C 2.594 179.354 176.870 -0.182 0.000 1.103 153 L CA 1.035 55.745 54.840 -0.218 0.000 0.769 153 L CB -0.896 41.119 42.059 -0.074 0.000 0.908 153 L HN 0.366 nan 8.230 nan 0.000 0.438 154 A N -0.395 122.358 122.820 -0.113 0.000 2.168 154 A HA -0.104 4.214 4.320 -0.005 0.000 0.215 154 A C 2.272 179.801 177.584 -0.092 0.000 1.152 154 A CA 1.375 53.364 52.037 -0.080 0.000 0.716 154 A CB -0.344 18.630 19.000 -0.043 0.000 0.794 154 A HN 0.493 nan 8.150 nan 0.000 0.465 155 S N -2.276 113.339 115.700 -0.143 0.000 2.540 155 S HA 0.206 4.673 4.470 -0.005 0.000 0.218 155 S C 0.561 175.058 174.600 -0.171 0.000 0.977 155 S CA -0.105 58.021 58.200 -0.123 0.000 0.918 155 S CB -0.875 62.277 63.200 -0.080 0.000 0.806 155 S HN 0.429 nan 8.310 nan 0.000 0.496 156 C N 0.000 119.162 119.300 -0.230 0.000 2.653 156 C HA 0.000 4.457 4.460 -0.005 0.000 0.325 156 C CA 0.000 58.896 59.018 -0.204 0.000 1.963 156 C CB 0.000 27.570 27.740 -0.283 0.000 2.134 156 C HN 0.000 nan 8.230 nan 0.000 0.568