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 1z2v_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTX TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.824 175.800 0.040 0.000 0.967 1 F CA 0.000 58.024 58.000 0.040 0.000 1.383 1 F CB 0.000 39.018 39.000 0.029 0.000 1.145 2 N N 3.255 121.965 118.700 0.016 0.000 2.411 2 N HA 0.425 5.165 4.740 0.000 0.000 0.259 2 N C -0.527 174.908 175.510 -0.125 0.000 1.103 2 N CA 0.150 53.185 53.050 -0.026 0.000 0.954 2 N CB 1.505 40.006 38.487 0.023 0.000 1.085 2 N HN 0.301 nan 8.380 nan 0.000 0.485 3 L N 3.819 124.936 121.223 -0.175 0.000 2.334 3 L HA 0.529 4.869 4.340 0.000 0.000 0.275 3 L C -1.828 174.983 176.870 -0.099 0.000 1.036 3 L CA -1.820 52.904 54.840 -0.193 0.000 0.807 3 L CB 1.405 43.304 42.059 -0.267 0.000 1.231 3 L HN 0.260 nan 8.230 nan 0.000 0.438 4 P HA 0.298 nan 4.420 nan 0.000 0.276 4 P C -2.634 174.629 177.300 -0.062 0.000 1.244 4 P CA -1.286 61.781 63.100 -0.056 0.000 0.801 4 P CB 0.070 31.744 31.700 -0.043 0.000 1.006 5 P HA 0.460 nan 4.420 nan 0.000 0.276 5 P C -0.048 177.202 177.300 -0.084 0.000 1.252 5 P CA 0.200 63.262 63.100 -0.063 0.000 0.802 5 P CB 0.587 32.261 31.700 -0.044 0.000 1.035 6 G N 0.713 109.444 108.800 -0.113 0.000 2.362 6 G HA2 0.209 4.169 3.960 0.000 0.000 0.656 6 G HA3 0.209 4.169 3.960 0.000 0.000 0.656 6 G C -1.439 173.285 174.900 -0.293 0.000 1.376 6 G CA -0.495 44.514 45.100 -0.152 0.000 0.971 6 G HN 0.979 nan 8.290 nan 0.000 0.636 7 N N -2.251 116.259 118.700 -0.317 0.000 3.038 7 N HA 0.729 5.469 4.740 0.000 0.000 0.307 7 N C -0.372 174.860 175.510 -0.462 0.000 1.441 7 N CA -1.019 51.748 53.050 -0.471 0.000 0.772 7 N CB 0.922 39.290 38.487 -0.198 0.000 1.651 7 N HN 0.487 nan 8.380 nan 0.000 0.593 8 Y N -1.223 119.103 120.300 0.043 0.000 2.660 8 Y HA 0.457 5.007 4.550 0.000 0.000 0.254 8 Y C 1.026 176.949 175.900 0.038 0.000 1.176 8 Y CA -0.661 57.468 58.100 0.047 0.000 1.195 8 Y CB 0.196 38.693 38.460 0.063 0.000 1.190 8 Y HN 0.461 nan 8.280 nan 0.000 0.535 9 K N 1.000 121.467 120.400 0.112 0.000 2.152 9 K HA -0.083 4.237 4.320 0.000 0.000 0.206 9 K C 0.290 176.932 176.600 0.070 0.000 1.048 9 K CA 1.269 57.604 56.287 0.080 0.000 0.933 9 K CB 0.107 32.631 32.500 0.040 0.000 0.721 9 K HN 0.240 nan 8.250 nan 0.000 0.447 10 K N 0.327 120.767 120.400 0.066 0.000 2.395 10 K HA 0.309 4.629 4.320 0.000 0.000 0.247 10 K C -2.652 173.985 176.600 0.062 0.000 0.973 10 K CA -2.289 54.028 56.287 0.050 0.000 0.828 10 K CB 1.751 34.268 32.500 0.029 0.000 1.272 10 K HN -0.176 nan 8.250 nan 0.000 0.439 11 P HA 0.048 nan 4.420 nan 0.000 0.273 11 P C -1.254 176.069 177.300 0.038 0.000 1.250 11 P CA -0.086 63.035 63.100 0.034 0.000 0.793 11 P CB 0.661 32.365 31.700 0.007 0.000 1.011 12 K N 0.043 120.467 120.400 0.040 0.000 2.548 12 K HA 0.506 4.826 4.320 0.000 0.000 0.282 12 K C -1.416 175.218 176.600 0.058 0.000 1.006 12 K CA -0.948 55.371 56.287 0.054 0.000 0.892 12 K CB 0.872 33.423 32.500 0.084 0.000 1.499 12 K HN 0.300 nan 8.250 nan 0.000 0.433 13 L N 1.143 122.426 121.223 0.101 0.000 2.334 13 L HA 0.532 4.872 4.340 0.000 0.000 0.272 13 L C -0.332 176.693 176.870 0.259 0.000 1.020 13 L CA -1.243 53.702 54.840 0.174 0.000 0.812 13 L CB 1.302 43.482 42.059 0.201 0.000 1.264 13 L HN 0.405 nan 8.230 nan 0.000 0.439 14 L N 2.592 123.989 121.223 0.291 0.000 2.324 14 L HA 0.354 4.694 4.340 0.000 0.000 0.274 14 L C -1.097 176.064 176.870 0.486 0.000 1.012 14 L CA -0.517 54.510 54.840 0.311 0.000 0.859 14 L CB 1.064 43.127 42.059 0.007 0.000 1.224 14 L HN 0.449 nan 8.230 nan 0.000 0.429 15 Y N 3.511 124.002 120.300 0.319 0.000 2.327 15 Y HA 0.316 4.867 4.550 0.000 0.000 0.336 15 Y C -0.251 175.663 175.900 0.024 0.000 1.035 15 Y CA -0.556 57.566 58.100 0.037 0.000 1.165 15 Y CB 1.320 39.732 38.460 -0.080 0.000 1.181 15 Y HN 0.561 nan 8.280 nan 0.000 0.494 16 C N 6.857 125.676 119.300 -0.802 0.000 2.271 16 C HA 0.330 4.790 4.460 0.000 0.000 0.323 16 C C 1.342 175.683 174.990 -1.081 0.000 1.245 16 C CA 0.168 58.670 59.018 -0.860 0.000 1.548 16 C CB -1.023 26.272 27.740 -0.741 0.000 2.214 16 C HN 1.033 nan 8.230 nan 0.000 0.477 17 S N 4.024 119.258 115.700 -0.777 0.000 2.515 17 S HA -0.144 4.327 4.470 0.000 0.000 0.231 17 S C 1.584 175.986 174.600 -0.331 0.000 0.987 17 S CA 1.440 59.359 58.200 -0.468 0.000 0.936 17 S CB -0.480 62.681 63.200 -0.065 0.000 0.766 17 S HN 0.879 nan 8.310 nan 0.000 0.528 18 N N 2.674 121.155 118.700 -0.365 0.000 2.061 18 N HA -0.062 4.678 4.740 0.000 0.000 0.193 18 N C 1.427 176.827 175.510 -0.184 0.000 1.030 18 N CA 2.053 54.950 53.050 -0.255 0.000 0.856 18 N CB -0.848 37.475 38.487 -0.274 0.000 1.023 18 N HN 0.545 nan 8.380 nan 0.000 0.424 19 G N -3.047 105.638 108.800 -0.192 0.000 3.528 19 G HA2 0.370 4.330 3.960 0.000 0.000 0.266 19 G HA3 0.370 4.330 3.960 0.000 0.000 0.266 19 G C 0.464 175.064 174.900 -0.501 0.000 1.004 19 G CA 0.182 45.186 45.100 -0.161 0.000 0.853 19 G HN 0.605 nan 8.290 nan 0.000 0.501 20 G N 0.408 108.911 108.800 -0.496 0.000 2.225 20 G HA2 -0.233 3.728 3.960 0.000 0.000 0.264 20 G HA3 -0.233 3.728 3.960 0.000 0.000 0.264 20 G C -0.160 174.384 174.900 -0.594 0.000 1.060 20 G CA 0.296 45.108 45.100 -0.480 0.000 0.833 20 G HN 0.765 nan 8.290 nan 0.000 0.498 21 H N -1.571 117.230 119.070 -0.449 0.000 2.529 21 H HA 0.686 5.242 4.556 0.000 0.000 0.348 21 H C -0.200 174.921 175.328 -0.346 0.000 1.152 21 H CA -0.805 55.084 56.048 -0.265 0.000 1.202 21 H CB 1.053 30.751 29.762 -0.106 0.000 1.562 21 H HN 0.134 nan 8.280 nan 0.000 0.515 22 F N 1.439 121.549 119.950 0.267 0.000 2.404 22 F HA 0.172 4.699 4.527 0.000 0.000 0.339 22 F C 0.063 175.967 175.800 0.174 0.000 1.105 22 F CA -0.954 57.190 58.000 0.239 0.000 1.087 22 F CB 0.768 39.892 39.000 0.208 0.000 1.143 22 F HN 0.287 nan 8.300 nan 0.000 0.491 23 L N 4.540 125.943 121.223 0.300 0.000 2.455 23 L HA 0.259 4.599 4.340 0.000 0.000 0.272 23 L C -0.075 176.862 176.870 0.112 0.000 1.174 23 L CA 0.337 55.263 54.840 0.143 0.000 0.869 23 L CB 0.110 42.152 42.059 -0.027 0.000 1.130 23 L HN 0.712 nan 8.230 nan 0.000 0.474 24 R N 5.347 125.893 120.500 0.076 0.000 2.628 24 R HA 0.648 4.988 4.340 0.000 0.000 0.288 24 R C -1.546 174.769 176.300 0.025 0.000 0.980 24 R CA -0.677 55.467 56.100 0.073 0.000 0.891 24 R CB 1.154 31.520 30.300 0.111 0.000 1.188 24 R HN 0.755 nan 8.270 nan 0.000 0.450 25 I N 6.235 126.819 120.570 0.023 0.000 2.437 25 I HA 0.236 4.406 4.170 0.000 0.000 0.279 25 I C -0.227 175.862 176.117 -0.046 0.000 1.028 25 I CA -0.660 60.629 61.300 -0.018 0.000 1.142 25 I CB 1.501 39.476 38.000 -0.042 0.000 1.266 25 I HN 0.446 nan 8.210 nan 0.000 0.461 26 L N 7.270 128.427 121.223 -0.110 0.000 2.464 26 L HA 0.189 4.529 4.340 0.000 0.000 0.264 26 L C -1.184 175.525 176.870 -0.269 0.000 1.199 26 L CA -1.213 53.443 54.840 -0.306 0.000 0.818 26 L CB 0.279 42.211 42.059 -0.212 0.000 1.102 26 L HN 0.310 nan 8.230 nan 0.000 0.473 27 P HA -0.192 nan 4.420 nan 0.000 0.217 27 P C 0.550 177.795 177.300 -0.091 0.000 1.148 27 P CA 1.209 64.201 63.100 -0.180 0.000 0.828 27 P CB -0.010 31.592 31.700 -0.163 0.000 0.783 28 D N -2.070 118.277 120.400 -0.089 0.000 2.349 28 D HA 0.069 4.710 4.640 0.000 0.000 0.224 28 D C 1.430 177.725 176.300 -0.007 0.000 1.029 28 D CA 0.657 54.634 54.000 -0.038 0.000 0.879 28 D CB -0.858 39.920 40.800 -0.035 0.000 0.906 28 D HN 0.251 nan 8.370 nan 0.000 0.528 29 G N -0.632 108.162 108.800 -0.010 0.000 2.194 29 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 29 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 29 G C 0.448 175.378 174.900 0.050 0.000 0.987 29 G CA 0.194 45.319 45.100 0.042 0.000 0.635 29 G HN 0.455 nan 8.290 nan 0.000 0.520 30 T N 1.196 115.756 114.554 0.011 0.000 2.916 30 T HA 0.462 4.812 4.350 0.000 0.000 0.303 30 T C 0.309 175.012 174.700 0.005 0.000 1.025 30 T CA 0.351 62.459 62.100 0.014 0.000 1.142 30 T CB 2.136 70.999 68.868 -0.009 0.000 0.947 30 T HN 0.559 nan 8.240 nan 0.000 0.544 31 V N 5.080 125.005 119.914 0.018 0.000 2.448 31 V HA 0.600 4.720 4.120 0.000 0.000 0.295 31 V C -0.247 175.844 176.094 -0.006 0.000 1.025 31 V CA -0.727 61.574 62.300 0.001 0.000 0.859 31 V CB 1.651 33.475 31.823 0.001 0.000 0.988 31 V HN 1.101 nan 8.190 nan 0.000 0.431 32 D N 3.215 123.609 120.400 -0.010 0.000 3.309 32 D HA 0.584 5.224 4.640 0.000 0.000 0.335 32 D C -0.258 176.033 176.300 -0.015 0.000 1.393 32 D CA -0.174 53.810 54.000 -0.027 0.000 0.963 32 D CB 1.457 42.234 40.800 -0.038 0.000 1.431 32 D HN 0.715 nan 8.370 nan 0.000 0.583 33 G N -1.629 107.131 108.800 -0.067 0.000 2.571 33 G HA2 0.557 4.517 3.960 0.000 0.000 0.304 33 G HA3 0.557 4.517 3.960 0.000 0.000 0.304 33 G C -1.355 173.568 174.900 0.039 0.000 1.314 33 G CA -0.467 44.622 45.100 -0.019 0.000 0.975 33 G HN 0.537 nan 8.290 nan 0.000 0.485 34 T N -0.578 114.129 114.554 0.254 0.000 2.909 34 T HA 0.435 4.785 4.350 0.000 0.000 0.299 34 T C 0.667 175.645 174.700 0.464 0.000 1.073 34 T CA -0.691 61.606 62.100 0.329 0.000 0.999 34 T CB 1.582 70.587 68.868 0.229 0.000 1.098 34 T HN 0.405 nan 8.240 nan 0.000 0.477 35 R N 1.274 121.999 120.500 0.375 0.000 2.300 35 R HA 0.133 4.473 4.340 0.000 0.000 0.199 35 R C -0.278 176.224 176.300 0.336 0.000 0.920 35 R CA -0.120 56.176 56.100 0.327 0.000 1.046 35 R CB 0.117 30.502 30.300 0.142 0.000 0.984 35 R HN 0.518 nan 8.270 nan 0.000 0.493 36 D N 1.254 121.802 120.400 0.245 0.000 2.359 36 D HA 0.036 4.676 4.640 0.000 0.000 0.250 36 D C 0.793 177.110 176.300 0.028 0.000 1.264 36 D CA 0.034 54.110 54.000 0.126 0.000 0.911 36 D CB 0.605 41.456 40.800 0.085 0.000 1.056 36 D HN -0.076 nan 8.370 nan 0.000 0.499 37 R N 1.424 121.900 120.500 -0.039 0.000 2.249 37 R HA -0.101 4.239 4.340 0.000 0.000 0.230 37 R C 1.732 177.908 176.300 -0.207 0.000 1.121 37 R CA 1.297 57.236 56.100 -0.268 0.000 0.997 37 R CB -0.039 30.152 30.300 -0.181 0.000 0.867 37 R HN 0.430 nan 8.270 nan 0.000 0.465 38 S N -0.170 115.467 115.700 -0.105 0.000 2.575 38 S HA -0.023 4.447 4.470 0.000 0.000 0.215 38 S C 0.555 175.098 174.600 -0.095 0.000 0.966 38 S CA -0.452 57.693 58.200 -0.093 0.000 0.911 38 S CB 0.064 63.230 63.200 -0.056 0.000 0.780 38 S HN 0.135 nan 8.310 nan 0.000 0.514 39 D N 1.658 122.009 120.400 -0.082 0.000 2.506 39 D HA -0.035 4.606 4.640 0.000 0.000 0.234 39 D C 0.295 176.499 176.300 -0.160 0.000 1.143 39 D CA 0.392 54.349 54.000 -0.072 0.000 0.871 39 D CB 0.667 41.470 40.800 0.004 0.000 1.190 39 D HN 0.196 nan 8.370 nan 0.000 0.459 40 Q N 2.024 121.645 119.800 -0.297 0.000 2.246 40 Q HA 0.006 4.347 4.340 0.000 0.000 0.202 40 Q C 0.010 175.633 176.000 -0.628 0.000 0.883 40 Q CA 0.361 55.893 55.803 -0.452 0.000 0.952 40 Q CB 0.095 28.545 28.738 -0.480 0.000 1.078 40 Q HN 0.546 nan 8.270 nan 0.000 0.493 41 H N -0.912 118.143 119.070 -0.024 0.000 2.649 41 H HA 0.214 4.770 4.556 0.000 0.000 0.258 41 H C 1.416 176.733 175.328 -0.019 0.000 1.165 41 H CA -0.063 55.971 56.048 -0.024 0.000 1.006 41 H CB 0.380 30.133 29.762 -0.015 0.000 1.743 41 H HN 0.149 nan 8.280 nan 0.000 0.609 42 I N -2.264 118.318 120.570 0.021 0.000 3.941 42 I HA 0.189 4.359 4.170 0.000 0.000 0.321 42 I C -0.233 175.883 176.117 -0.001 0.000 1.284 42 I CA -0.259 61.061 61.300 0.033 0.000 1.226 42 I CB 0.256 38.269 38.000 0.022 0.000 1.045 42 I HN -0.101 nan 8.210 nan 0.000 0.420 43 Q N 3.118 122.897 119.800 -0.035 0.000 2.286 43 Q HA 0.517 4.857 4.340 0.000 0.000 0.267 43 Q C -0.941 175.041 176.000 -0.030 0.000 1.028 43 Q CA 0.731 56.512 55.803 -0.037 0.000 0.901 43 Q CB 1.072 29.779 28.738 -0.053 0.000 1.183 43 Q HN 0.446 nan 8.270 nan 0.000 0.392 44 L N 2.327 123.535 121.223 -0.025 0.000 2.341 44 L HA 0.412 4.752 4.340 0.000 0.000 0.278 44 L C -0.272 176.581 176.870 -0.028 0.000 1.005 44 L CA -1.148 53.663 54.840 -0.047 0.000 0.818 44 L CB 1.745 43.758 42.059 -0.077 0.000 1.259 44 L HN 0.441 nan 8.230 nan 0.000 0.418 45 Q N 3.282 123.057 119.800 -0.043 0.000 2.390 45 Q HA 0.477 4.817 4.340 0.000 0.000 0.249 45 Q C -1.322 174.677 176.000 -0.002 0.000 0.996 45 Q CA -0.266 55.531 55.803 -0.011 0.000 0.899 45 Q CB 1.027 29.750 28.738 -0.026 0.000 1.216 45 Q HN 0.428 nan 8.270 nan 0.000 0.465 46 L N 2.533 123.777 121.223 0.034 0.000 2.357 46 L HA 0.665 5.005 4.340 0.000 0.000 0.273 46 L C -0.122 176.669 176.870 -0.131 0.000 1.080 46 L CA 0.165 54.986 54.840 -0.032 0.000 0.803 46 L CB 1.716 43.782 42.059 0.012 0.000 1.174 46 L HN 0.824 nan 8.230 nan 0.000 0.443 47 S N 1.043 116.607 115.700 -0.226 0.000 2.546 47 S HA 0.934 5.404 4.470 0.000 0.000 0.274 47 S C -0.818 173.596 174.600 -0.310 0.000 1.121 47 S CA -0.737 57.338 58.200 -0.208 0.000 0.887 47 S CB 1.733 64.967 63.200 0.057 0.000 1.094 47 S HN 0.784 nan 8.310 nan 0.000 0.474 48 A N 1.042 123.701 122.820 -0.268 0.000 2.303 48 A HA 0.790 5.110 4.320 0.000 0.000 0.317 48 A C 0.479 178.085 177.584 0.037 0.000 1.149 48 A CA -0.450 51.505 52.037 -0.137 0.000 0.822 48 A CB 1.127 20.151 19.000 0.040 0.000 1.131 48 A HN 0.997 nan 8.150 nan 0.000 0.493 49 E N 1.010 121.218 120.200 0.013 0.000 3.172 49 E HA 0.306 4.656 4.350 0.000 0.000 0.339 49 E C 0.467 177.098 176.600 0.053 0.000 0.677 49 E CA 0.538 56.972 56.400 0.057 0.000 1.512 49 E CB 0.157 29.840 29.700 -0.027 0.000 2.231 49 E HN 0.587 nan 8.360 nan 0.000 0.534 50 S N -0.004 115.717 115.700 0.035 0.000 2.645 50 S HA 0.283 4.753 4.470 0.000 0.000 0.266 50 S C -0.524 174.138 174.600 0.104 0.000 1.258 50 S CA -0.667 57.572 58.200 0.065 0.000 0.990 50 S CB 1.220 64.451 63.200 0.052 0.000 0.967 50 S HN 0.289 nan 8.310 nan 0.000 0.556 51 V N 1.952 121.955 119.914 0.149 0.000 2.617 51 V HA 0.312 4.432 4.120 0.000 0.000 0.304 51 V C 1.515 177.734 176.094 0.208 0.000 1.040 51 V CA 1.464 63.881 62.300 0.195 0.000 1.149 51 V CB -0.300 31.677 31.823 0.257 0.000 0.914 51 V HN 1.263 nan 8.190 nan 0.000 0.487 52 G N 3.763 112.626 108.800 0.105 0.000 2.199 52 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 52 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 52 G C 0.006 174.938 174.900 0.053 0.000 0.982 52 G CA 0.233 45.337 45.100 0.008 0.000 0.632 52 G HN 0.695 nan 8.290 nan 0.000 0.529 53 E N -0.062 120.170 120.200 0.053 0.000 2.183 53 E HA 0.600 4.950 4.350 0.000 0.000 0.271 53 E C 0.075 176.631 176.600 -0.074 0.000 0.919 53 E CA -0.419 55.971 56.400 -0.016 0.000 0.781 53 E CB 2.696 32.355 29.700 -0.068 0.000 1.140 53 E HN 0.805 nan 8.360 nan 0.000 0.402 54 V N -0.127 119.735 119.914 -0.087 0.000 3.078 54 V HA 0.563 4.683 4.120 0.000 0.000 0.311 54 V C -1.405 174.588 176.094 -0.168 0.000 1.138 54 V CA -0.901 61.315 62.300 -0.141 0.000 1.007 54 V CB 1.158 32.948 31.823 -0.055 0.000 1.045 54 V HN 0.545 nan 8.190 nan 0.000 0.432 55 Y N 1.683 121.997 120.300 0.023 0.000 2.457 55 Y HA 0.779 5.329 4.550 0.000 0.000 0.333 55 Y C 0.143 176.095 175.900 0.087 0.000 1.119 55 Y CA -1.056 57.121 58.100 0.129 0.000 1.143 55 Y CB 2.059 40.611 38.460 0.153 0.000 1.230 55 Y HN 0.584 nan 8.280 nan 0.000 0.469 56 I N 3.196 123.935 120.570 0.281 0.000 2.448 56 I HA 0.287 4.457 4.170 0.000 0.000 0.281 56 I C -0.691 175.416 176.117 -0.016 0.000 1.027 56 I CA -0.727 60.590 61.300 0.029 0.000 1.111 56 I CB 1.330 39.228 38.000 -0.171 0.000 1.236 56 I HN 0.399 nan 8.210 nan 0.000 0.452 57 K N 4.994 125.315 120.400 -0.132 0.000 2.185 57 K HA 0.476 4.796 4.320 0.000 0.000 0.269 57 K C 0.303 176.759 176.600 -0.241 0.000 0.987 57 K CA -0.382 55.676 56.287 -0.381 0.000 0.865 57 K CB 1.367 33.543 32.500 -0.540 0.000 1.090 57 K HN 0.696 nan 8.250 nan 0.000 0.450 58 S N 1.977 117.537 115.700 -0.233 0.000 2.634 58 S HA 0.149 4.620 4.470 0.000 0.000 0.261 58 S C 0.515 175.058 174.600 -0.095 0.000 1.271 58 S CA -0.543 57.584 58.200 -0.121 0.000 0.985 58 S CB 0.682 63.833 63.200 -0.083 0.000 0.968 58 S HN 0.712 nan 8.310 nan 0.000 0.568 62 G N 1.223 109.959 108.800 -0.107 0.000 2.176 62 G HA2 -0.199 3.761 3.960 0.000 0.000 0.232 62 G HA3 -0.199 3.761 3.960 0.000 0.000 0.232 62 G C -0.177 174.590 174.900 -0.222 0.000 0.986 62 G CA 0.092 45.096 45.100 -0.159 0.000 0.643 62 G HN 0.792 nan 8.290 nan 0.000 0.522 63 Q N -0.882 118.804 119.800 -0.189 0.000 2.256 63 Q HA 0.656 4.996 4.340 0.000 0.000 0.232 63 Q C -0.758 175.072 176.000 -0.284 0.000 0.965 63 Q CA -0.507 55.222 55.803 -0.123 0.000 0.908 63 Q CB 0.955 29.671 28.738 -0.036 0.000 1.209 63 Q HN 0.365 nan 8.270 nan 0.000 0.489 64 Y N 0.311 120.593 120.300 -0.029 0.000 2.393 64 Y HA 0.277 4.827 4.550 0.000 0.000 0.341 64 Y C -0.296 175.573 175.900 -0.051 0.000 0.988 64 Y CA -1.030 57.062 58.100 -0.014 0.000 1.078 64 Y CB 1.141 39.614 38.460 0.022 0.000 1.203 64 Y HN 0.473 nan 8.280 nan 0.000 0.453 65 L N 3.293 124.580 121.223 0.106 0.000 2.490 65 L HA 0.532 4.872 4.340 0.000 0.000 0.274 65 L C -0.240 176.724 176.870 0.156 0.000 1.201 65 L CA 0.369 55.219 54.840 0.017 0.000 0.869 65 L CB -0.299 41.683 42.059 -0.129 0.000 1.123 65 L HN 0.727 nan 8.230 nan 0.000 0.484 66 A N 6.303 129.081 122.820 -0.069 0.000 2.556 66 A HA 0.736 5.057 4.320 0.000 0.000 0.294 66 A C -1.136 176.466 177.584 0.031 0.000 1.091 66 A CA -0.680 51.277 52.037 -0.133 0.000 0.704 66 A CB 1.399 19.953 19.000 -0.744 0.000 1.300 66 A HN 0.778 nan 8.150 nan 0.000 0.406 67 M N 2.448 122.182 119.600 0.223 0.000 2.190 67 M HA 0.418 4.898 4.480 0.000 0.000 0.312 67 M C -1.046 175.513 176.300 0.433 0.000 0.990 67 M CA -0.603 54.914 55.300 0.362 0.000 0.927 67 M CB 1.185 34.034 32.600 0.414 0.000 1.571 67 M HN 0.943 nan 8.290 nan 0.000 0.427 68 D N 2.245 122.925 120.400 0.466 0.000 2.414 68 D HA 0.141 4.781 4.640 0.000 0.000 0.251 68 D C 1.039 177.523 176.300 0.306 0.000 1.252 68 D CA 0.035 54.255 54.000 0.367 0.000 0.999 68 D CB 0.270 41.171 40.800 0.168 0.000 1.093 68 D HN 0.691 nan 8.370 nan 0.000 0.515 69 T N -4.082 110.629 114.554 0.261 0.000 3.051 69 T HA -0.106 4.244 4.350 0.000 0.000 0.269 69 T C 0.703 175.522 174.700 0.198 0.000 1.127 69 T CA 0.762 63.005 62.100 0.238 0.000 1.107 69 T CB -0.260 68.736 68.868 0.213 0.000 0.898 69 T HN 0.372 nan 8.240 nan 0.000 0.517 70 D N 0.872 121.331 120.400 0.099 0.000 2.369 70 D HA 0.239 4.879 4.640 0.000 0.000 0.211 70 D C 1.513 177.629 176.300 -0.306 0.000 1.077 70 D CA 0.632 54.623 54.000 -0.016 0.000 0.842 70 D CB 0.335 41.118 40.800 -0.028 0.000 0.947 70 D HN 0.607 nan 8.370 nan 0.000 0.509 71 G N 1.145 109.764 108.800 -0.301 0.000 2.132 71 G HA2 -0.216 3.744 3.960 0.000 0.000 0.234 71 G HA3 -0.216 3.744 3.960 0.000 0.000 0.234 71 G C 0.149 174.919 174.900 -0.217 0.000 0.989 71 G CA -0.305 44.455 45.100 -0.567 0.000 0.676 71 G HN 0.206 nan 8.290 nan 0.000 0.522 72 L N 0.516 121.712 121.223 -0.044 0.000 2.325 72 L HA 0.580 4.920 4.340 0.000 0.000 0.279 72 L C 1.113 178.092 176.870 0.183 0.000 1.054 72 L CA -0.534 54.325 54.840 0.033 0.000 0.804 72 L CB 1.289 43.360 42.059 0.019 0.000 1.200 72 L HN 0.088 nan 8.230 nan 0.000 0.436 73 L N 4.030 125.346 121.223 0.154 0.000 2.375 73 L HA 0.410 4.751 4.340 0.000 0.000 0.271 73 L C -0.706 176.325 176.870 0.268 0.000 1.107 73 L CA -0.507 54.445 54.840 0.186 0.000 0.806 73 L CB 0.971 43.074 42.059 0.073 0.000 1.146 73 L HN 0.559 nan 8.230 nan 0.000 0.447 74 Y N -0.421 119.921 120.300 0.069 0.000 2.641 74 Y HA 0.625 5.175 4.550 0.000 0.000 0.333 74 Y C -0.412 175.528 175.900 0.067 0.000 1.174 74 Y CA -1.484 56.646 58.100 0.050 0.000 1.057 74 Y CB 0.918 39.407 38.460 0.048 0.000 1.322 74 Y HN 0.485 nan 8.280 nan 0.000 0.457 75 G N 1.517 110.360 108.800 0.071 0.000 2.327 75 G HA2 0.427 4.387 3.960 0.000 0.000 0.302 75 G HA3 0.427 4.387 3.960 0.000 0.000 0.302 75 G C -0.740 174.202 174.900 0.071 0.000 1.113 75 G CA -0.323 44.770 45.100 -0.011 0.000 0.921 75 G HN 0.738 nan 8.290 nan 0.000 0.425 76 S N 1.434 117.113 115.700 -0.035 0.000 2.586 76 S HA 0.175 4.645 4.470 0.000 0.000 0.274 76 S C 1.283 175.983 174.600 0.167 0.000 1.281 76 S CA -0.623 57.653 58.200 0.127 0.000 1.035 76 S CB 1.194 64.419 63.200 0.043 0.000 0.962 76 S HN 0.555 nan 8.310 nan 0.000 0.512 77 Q N 1.535 121.434 119.800 0.165 0.000 2.297 77 Q HA 0.049 4.389 4.340 0.000 0.000 0.204 77 Q C 0.855 176.942 176.000 0.146 0.000 0.962 77 Q CA 0.759 56.640 55.803 0.130 0.000 0.879 77 Q CB -0.221 28.574 28.738 0.096 0.000 0.947 77 Q HN 0.874 nan 8.270 nan 0.000 0.462 78 T N -1.768 112.863 114.554 0.128 0.000 2.906 78 T HA 0.513 4.864 4.350 0.000 0.000 0.295 78 T C -2.920 171.720 174.700 -0.100 0.000 1.061 78 T CA -2.214 59.910 62.100 0.040 0.000 1.000 78 T CB 2.974 71.843 68.868 0.002 0.000 1.103 78 T HN -0.194 nan 8.240 nan 0.000 0.486 79 P HA 0.315 nan 4.420 nan 0.000 0.288 79 P C -1.234 175.898 177.300 -0.280 0.000 1.363 79 P CA -0.270 62.392 63.100 -0.729 0.000 0.837 79 P CB 0.186 30.959 31.700 -1.545 0.000 0.981 80 N N 1.393 120.046 118.700 -0.079 0.000 3.167 80 N HA 0.149 4.890 4.740 0.000 0.000 0.323 80 N C 1.029 176.549 175.510 0.015 0.000 1.478 80 N CA -0.934 52.107 53.050 -0.015 0.000 0.753 80 N CB 0.259 38.742 38.487 -0.006 0.000 1.721 80 N HN 0.199 nan 8.380 nan 0.000 0.618 81 E N -0.757 119.432 120.200 -0.019 0.000 2.219 81 E HA -0.233 4.117 4.350 0.000 0.000 0.198 81 E C 0.438 176.967 176.600 -0.119 0.000 0.998 81 E CA 1.400 57.758 56.400 -0.071 0.000 0.818 81 E CB -0.406 29.247 29.700 -0.078 0.000 0.741 81 E HN 0.665 nan 8.360 nan 0.000 0.477 82 E N -0.120 120.044 120.200 -0.060 0.000 2.482 82 E HA -0.023 4.327 4.350 0.000 0.000 0.196 82 E C 1.134 177.635 176.600 -0.165 0.000 1.047 82 E CA 0.528 56.890 56.400 -0.064 0.000 0.869 82 E CB 0.148 29.907 29.700 0.098 0.000 0.836 82 E HN 0.407 nan 8.360 nan 0.000 0.520 83 C N 0.640 119.867 119.300 -0.121 0.000 2.791 83 C HA 0.262 4.722 4.460 0.000 0.000 0.270 83 C C 1.007 175.876 174.990 -0.202 0.000 1.257 83 C CA -0.541 58.460 59.018 -0.029 0.000 1.699 83 C CB -0.670 27.183 27.740 0.188 0.000 1.904 83 C HN 0.233 nan 8.230 nan 0.000 0.603 84 L N 1.305 122.247 121.223 -0.468 0.000 2.305 84 L HA 0.457 4.797 4.340 0.000 0.000 0.281 84 L C -0.722 175.743 176.870 -0.675 0.000 1.085 84 L CA 0.204 54.719 54.840 -0.541 0.000 0.813 84 L CB 0.615 42.400 42.059 -0.458 0.000 1.157 84 L HN 0.148 nan 8.230 nan 0.000 0.436 85 F N 2.913 122.789 119.950 -0.123 0.000 2.551 85 F HA 0.459 4.986 4.527 0.000 0.000 0.316 85 F C -0.193 175.612 175.800 0.007 0.000 1.089 85 F CA -0.718 57.280 58.000 -0.004 0.000 0.915 85 F CB 1.634 40.699 39.000 0.108 0.000 1.186 85 F HN 0.134 nan 8.300 nan 0.000 0.456 86 L N 2.417 123.741 121.223 0.168 0.000 2.283 86 L HA 0.310 4.650 4.340 0.000 0.000 0.287 86 L C 0.080 176.986 176.870 0.061 0.000 1.073 86 L CA -0.225 54.667 54.840 0.086 0.000 0.822 86 L CB 0.771 42.858 42.059 0.047 0.000 1.186 86 L HN 0.652 nan 8.230 nan 0.000 0.436 87 E N 5.319 125.526 120.200 0.011 0.000 2.130 87 E HA 0.285 4.635 4.350 0.000 0.000 0.284 87 E C -0.812 175.683 176.600 -0.175 0.000 1.018 87 E CA -0.680 55.602 56.400 -0.195 0.000 0.817 87 E CB 0.652 30.351 29.700 -0.001 0.000 1.078 87 E HN 0.439 nan 8.360 nan 0.000 0.396 88 R N 3.270 123.653 120.500 -0.196 0.000 2.795 88 R HA 0.372 4.713 4.340 0.000 0.000 0.275 88 R C -0.715 175.558 176.300 -0.044 0.000 0.981 88 R CA -1.169 54.880 56.100 -0.086 0.000 0.917 88 R CB 1.183 31.500 30.300 0.029 0.000 1.202 88 R HN 0.533 nan 8.270 nan 0.000 0.469 89 L N 1.337 122.551 121.223 -0.014 0.000 2.397 89 L HA 0.285 4.625 4.340 0.000 0.000 0.271 89 L C -0.245 176.684 176.870 0.099 0.000 1.148 89 L CA 0.372 55.229 54.840 0.028 0.000 0.825 89 L CB 0.574 42.640 42.059 0.011 0.000 1.117 89 L HN 0.571 nan 8.230 nan 0.000 0.456 90 E N 2.567 122.859 120.200 0.152 0.000 2.292 90 E HA 0.320 4.670 4.350 0.000 0.000 0.272 90 E C -0.761 175.989 176.600 0.251 0.000 0.881 90 E CA -0.310 56.212 56.400 0.202 0.000 0.754 90 E CB 1.161 30.991 29.700 0.216 0.000 1.201 90 E HN 0.596 nan 8.360 nan 0.000 0.425 91 E N 2.797 123.115 120.200 0.197 0.000 2.440 91 E HA -0.333 4.017 4.350 0.000 0.000 0.246 91 E C -0.642 176.061 176.600 0.170 0.000 1.165 91 E CA 0.792 57.309 56.400 0.196 0.000 0.726 91 E CB -1.565 28.311 29.700 0.292 0.000 1.271 91 E HN 0.795 nan 8.360 nan 0.000 0.397 92 N N -2.155 116.620 118.700 0.125 0.000 2.681 92 N HA -0.286 4.454 4.740 0.000 0.000 0.250 92 N C 0.329 175.912 175.510 0.122 0.000 1.133 92 N CA 1.703 54.808 53.050 0.092 0.000 0.732 92 N CB -0.802 37.723 38.487 0.062 0.000 1.107 92 N HN 0.659 nan 8.380 nan 0.000 0.559 93 H N -2.740 116.313 119.070 -0.028 0.000 1.829 93 H HA 0.244 4.800 4.556 0.000 0.000 0.154 93 H C -0.270 174.955 175.328 -0.172 0.000 0.995 93 H CA 0.161 56.106 56.048 -0.172 0.000 0.966 93 H CB 0.214 29.746 29.762 -0.383 0.000 0.844 93 H HN 0.142 nan 8.280 nan 0.000 0.340 94 Y N 1.003 121.290 120.300 -0.021 0.000 2.289 94 Y HA 0.347 4.897 4.550 0.000 0.000 0.332 94 Y C 0.211 176.104 175.900 -0.012 0.000 1.324 94 Y CA -0.334 57.738 58.100 -0.047 0.000 1.478 94 Y CB 0.362 38.845 38.460 0.039 0.000 1.378 94 Y HN 0.201 nan 8.280 nan 0.000 0.558 95 N N -0.333 118.509 118.700 0.237 0.000 2.362 95 N HA 0.448 5.188 4.740 0.000 0.000 0.298 95 N C -1.100 174.479 175.510 0.115 0.000 1.048 95 N CA -0.659 52.446 53.050 0.092 0.000 0.858 95 N CB 1.590 40.159 38.487 0.137 0.000 1.218 95 N HN 0.629 nan 8.380 nan 0.000 0.488 96 T N -1.384 113.118 114.554 -0.087 0.000 2.907 96 T HA 0.618 4.968 4.350 0.000 0.000 0.292 96 T C -1.213 173.298 174.700 -0.315 0.000 1.043 96 T CA -0.609 61.529 62.100 0.063 0.000 1.003 96 T CB 0.958 69.970 68.868 0.240 0.000 1.084 96 T HN 0.260 nan 8.240 nan 0.000 0.483 97 Y N 0.634 121.089 120.300 0.258 0.000 2.332 97 Y HA 0.586 5.137 4.550 0.000 0.000 0.326 97 Y C -0.210 175.830 175.900 0.233 0.000 0.978 97 Y CA -1.146 57.047 58.100 0.155 0.000 1.205 97 Y CB 1.359 39.751 38.460 -0.112 0.000 1.131 97 Y HN 0.594 nan 8.280 nan 0.000 0.462 98 I N 2.244 122.952 120.570 0.231 0.000 2.377 98 I HA 0.230 4.400 4.170 0.000 0.000 0.293 98 I C 0.324 176.552 176.117 0.184 0.000 0.987 98 I CA -0.804 60.501 61.300 0.008 0.000 1.185 98 I CB 1.686 39.528 38.000 -0.263 0.000 1.341 98 I HN 0.537 nan 8.210 nan 0.000 0.455 99 S N 5.751 121.562 115.700 0.184 0.000 2.546 99 S HA -0.044 4.426 4.470 0.000 0.000 0.290 99 S C 1.218 175.722 174.600 -0.160 0.000 1.262 99 S CA 0.025 58.199 58.200 -0.043 0.000 1.083 99 S CB 0.351 63.665 63.200 0.190 0.000 0.859 99 S HN 0.764 nan 8.310 nan 0.000 0.495 100 K N 4.579 124.800 120.400 -0.298 0.000 2.057 100 K HA -0.119 4.201 4.320 0.000 0.000 0.206 100 K C 2.129 178.578 176.600 -0.251 0.000 1.050 100 K CA 1.526 57.677 56.287 -0.227 0.000 0.935 100 K CB -0.242 32.114 32.500 -0.240 0.000 0.715 100 K HN 0.735 nan 8.250 nan 0.000 0.439 101 K N -0.288 119.911 120.400 -0.335 0.000 2.063 101 K HA -0.159 4.162 4.320 0.000 0.000 0.208 101 K C 0.769 177.003 176.600 -0.610 0.000 1.048 101 K CA 1.416 57.425 56.287 -0.464 0.000 0.928 101 K CB 0.014 32.179 32.500 -0.558 0.000 0.713 101 K HN 0.353 nan 8.250 nan 0.000 0.442 102 H N -0.736 118.211 119.070 -0.206 0.000 2.503 102 H HA 0.246 4.803 4.556 0.000 0.000 0.296 102 H C 1.064 176.193 175.328 -0.332 0.000 1.097 102 H CA 0.374 56.206 56.048 -0.359 0.000 1.055 102 H CB 0.732 30.189 29.762 -0.508 0.000 1.580 102 H HN 0.289 nan 8.280 nan 0.000 0.546 103 A N 1.604 124.319 122.820 -0.176 0.000 1.940 103 A HA -0.202 4.118 4.320 0.000 0.000 0.219 103 A C 2.322 179.823 177.584 -0.137 0.000 1.176 103 A CA 1.667 53.616 52.037 -0.147 0.000 0.631 103 A CB -0.040 18.892 19.000 -0.113 0.000 0.814 103 A HN 0.424 nan 8.150 nan 0.000 0.446 104 E N 0.871 120.984 120.200 -0.145 0.000 2.338 104 E HA -0.176 4.174 4.350 0.000 0.000 0.197 104 E C 1.219 177.740 176.600 -0.131 0.000 1.007 104 E CA 1.433 57.767 56.400 -0.109 0.000 0.849 104 E CB -0.394 29.244 29.700 -0.104 0.000 0.774 104 E HN 0.681 nan 8.360 nan 0.000 0.506 105 K N 0.190 120.434 120.400 -0.260 0.000 2.393 105 K HA 0.070 4.390 4.320 0.000 0.000 0.193 105 K C -0.194 176.357 176.600 -0.080 0.000 1.026 105 K CA 0.211 56.301 56.287 -0.327 0.000 1.064 105 K CB 0.064 31.947 32.500 -1.028 0.000 0.833 105 K HN -0.042 nan 8.250 nan 0.000 0.521 106 N N 0.294 118.952 118.700 -0.069 0.000 2.756 106 N HA -0.146 4.595 4.740 0.000 0.000 0.248 106 N C -1.689 173.907 175.510 0.142 0.000 1.062 106 N CA 0.682 53.709 53.050 -0.038 0.000 0.696 106 N CB -1.248 37.354 38.487 0.192 0.000 0.946 106 N HN 0.235 nan 8.380 nan 0.000 0.548 107 W N 0.663 121.862 121.300 -0.169 0.000 2.331 107 W HA 0.506 5.166 4.660 0.000 0.000 0.306 107 W C 0.360 176.819 176.519 -0.100 0.000 1.162 107 W CA -0.523 56.808 57.345 -0.023 0.000 1.232 107 W CB -0.238 29.239 29.460 0.029 0.000 1.235 107 W HN -0.018 nan 8.180 nan 0.000 0.479 108 F N 1.281 121.359 119.950 0.214 0.000 2.523 108 F HA 0.507 5.034 4.527 0.000 0.000 0.329 108 F C 0.362 176.258 175.800 0.160 0.000 1.061 108 F CA -1.464 56.636 58.000 0.168 0.000 0.967 108 F CB 0.524 39.559 39.000 0.059 0.000 1.218 108 F HN -0.268 nan 8.300 nan 0.000 0.480 109 V N 1.416 121.561 119.914 0.386 0.000 2.555 109 V HA 0.639 4.759 4.120 0.000 0.000 0.286 109 V C 0.377 176.679 176.094 0.347 0.000 1.044 109 V CA -0.003 62.418 62.300 0.201 0.000 1.026 109 V CB 0.541 32.311 31.823 -0.088 0.000 0.981 109 V HN 0.902 nan 8.190 nan 0.000 0.480 110 G N 4.180 113.134 108.800 0.256 0.000 2.720 110 G HA2 0.651 4.611 3.960 0.000 0.000 0.295 110 G HA3 0.651 4.611 3.960 0.000 0.000 0.295 110 G C -1.774 173.199 174.900 0.122 0.000 1.437 110 G CA -0.717 44.511 45.100 0.214 0.000 0.886 110 G HN 0.570 nan 8.290 nan 0.000 0.509 111 L N 1.418 122.651 121.223 0.017 0.000 2.349 111 L HA 0.455 4.795 4.340 0.000 0.000 0.278 111 L C 0.437 177.243 176.870 -0.107 0.000 0.996 111 L CA -0.886 53.932 54.840 -0.037 0.000 0.825 111 L CB 2.192 44.244 42.059 -0.012 0.000 1.243 111 L HN 0.434 nan 8.230 nan 0.000 0.412 112 K N 1.719 122.060 120.400 -0.099 0.000 2.156 112 K HA 0.143 4.463 4.320 0.000 0.000 0.242 112 K C 0.763 177.327 176.600 -0.060 0.000 1.033 112 K CA -0.307 55.926 56.287 -0.091 0.000 0.878 112 K CB 0.877 33.329 32.500 -0.080 0.000 1.057 112 K HN 0.445 nan 8.250 nan 0.000 0.505 113 K N 0.955 121.336 120.400 -0.033 0.000 2.283 113 K HA -0.136 4.184 4.320 0.000 0.000 0.202 113 K C 1.185 177.860 176.600 0.124 0.000 1.048 113 K CA 1.479 57.788 56.287 0.035 0.000 0.948 113 K CB -0.175 32.322 32.500 -0.005 0.000 0.742 113 K HN 0.511 nan 8.250 nan 0.000 0.458 114 N N -0.237 118.474 118.700 0.017 0.000 2.461 114 N HA -0.004 4.736 4.740 0.000 0.000 0.188 114 N C 0.923 176.342 175.510 -0.152 0.000 1.134 114 N CA 0.853 53.903 53.050 0.000 0.000 0.878 114 N CB 0.428 38.901 38.487 -0.024 0.000 0.972 114 N HN 0.190 nan 8.380 nan 0.000 0.456 115 G N -0.768 107.777 108.800 -0.426 0.000 2.176 115 G HA2 -0.304 3.656 3.960 0.000 0.000 0.253 115 G HA3 -0.304 3.656 3.960 0.000 0.000 0.253 115 G C 0.090 174.762 174.900 -0.379 0.000 0.979 115 G CA 0.460 45.012 45.100 -0.913 0.000 0.641 115 G HN 0.889 nan 8.290 nan 0.000 0.530 116 S N -0.797 114.778 115.700 -0.209 0.000 2.616 116 S HA 0.643 5.113 4.470 0.000 0.000 0.277 116 S C 0.673 175.217 174.600 -0.095 0.000 1.234 116 S CA -0.204 57.923 58.200 -0.121 0.000 1.028 116 S CB 1.854 65.005 63.200 -0.082 0.000 0.988 116 S HN 0.789 nan 8.310 nan 0.000 0.522 117 C N 3.071 122.335 119.300 -0.059 0.000 2.652 117 C HA 0.357 4.817 4.460 0.000 0.000 0.412 117 C C 1.179 176.144 174.990 -0.041 0.000 1.294 117 C CA -0.550 58.448 59.018 -0.033 0.000 2.127 117 C CB -0.414 27.319 27.740 -0.012 0.000 2.691 117 C HN 0.812 nan 8.230 nan 0.000 0.615 118 K N 1.606 121.986 120.400 -0.034 0.000 2.107 118 K HA 0.385 4.705 4.320 0.000 0.000 0.251 118 K C -0.099 176.459 176.600 -0.071 0.000 1.012 118 K CA -0.298 55.955 56.287 -0.057 0.000 0.920 118 K CB 0.666 33.130 32.500 -0.060 0.000 1.033 118 K HN 0.615 nan 8.250 nan 0.000 0.478 119 R N -0.109 120.320 120.500 -0.119 0.000 2.368 119 R HA 0.139 4.480 4.340 0.000 0.000 0.302 119 R C 1.419 177.530 176.300 -0.314 0.000 1.002 119 R CA -0.318 55.660 56.100 -0.202 0.000 0.929 119 R CB 1.070 31.243 30.300 -0.212 0.000 1.073 119 R HN 0.890 nan 8.270 nan 0.000 0.464 120 G N 3.681 112.179 108.800 -0.503 0.000 2.574 120 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 120 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 120 G C -0.979 173.346 174.900 -0.959 0.000 1.173 120 G CA 0.803 45.437 45.100 -0.777 0.000 0.772 120 G HN 0.490 nan 8.290 nan 0.000 0.585 121 P HA -0.037 nan 4.420 nan 0.000 0.223 121 P C 1.595 178.835 177.300 -0.101 0.000 1.144 121 P CA 0.786 63.651 63.100 -0.391 0.000 0.783 121 P CB 0.155 31.692 31.700 -0.272 0.000 0.771 122 R N -0.902 119.513 120.500 -0.142 0.000 2.359 122 R HA 0.176 4.516 4.340 0.000 0.000 0.231 122 R C 0.888 177.170 176.300 -0.030 0.000 0.913 122 R CA 0.442 56.516 56.100 -0.042 0.000 1.075 122 R CB -0.769 29.488 30.300 -0.073 0.000 1.087 122 R HN 0.293 nan 8.270 nan 0.000 0.515 123 T N -0.729 113.819 114.554 -0.009 0.000 2.952 123 T HA 0.607 4.957 4.350 0.000 0.000 0.286 123 T C -0.338 174.426 174.700 0.108 0.000 1.024 123 T CA -0.616 61.459 62.100 -0.043 0.000 1.029 123 T CB 1.782 70.708 68.868 0.096 0.000 1.094 123 T HN 0.489 nan 8.240 nan 0.000 0.515 124 H N -2.545 116.521 119.070 -0.008 0.000 2.984 124 H HA 0.368 4.924 4.556 0.000 0.000 0.298 124 H C -1.972 173.208 175.328 -0.247 0.000 1.378 124 H CA -1.220 54.852 56.048 0.041 0.000 1.241 124 H CB -0.612 29.219 29.762 0.114 0.000 1.894 124 H HN 0.580 nan 8.280 nan 0.000 0.511 125 Y N 1.080 121.460 120.300 0.133 0.000 2.805 125 Y HA 0.284 4.834 4.550 0.000 0.000 0.337 125 Y C 1.979 177.928 175.900 0.082 0.000 1.252 125 Y CA 2.579 60.668 58.100 -0.018 0.000 1.515 125 Y CB 0.407 38.955 38.460 0.145 0.000 1.305 125 Y HN 1.214 nan 8.280 nan 0.000 0.600 126 G N 1.620 110.495 108.800 0.124 0.000 2.195 126 G HA2 -0.220 3.741 3.960 0.000 0.000 0.224 126 G HA3 -0.220 3.741 3.960 0.000 0.000 0.224 126 G C 0.030 174.903 174.900 -0.044 0.000 0.990 126 G CA -0.286 44.861 45.100 0.079 0.000 0.639 126 G HN 0.547 nan 8.290 nan 0.000 0.514 127 Q N 0.195 119.867 119.800 -0.213 0.000 2.259 127 Q HA 0.473 4.813 4.340 0.000 0.000 0.249 127 Q C 0.975 176.799 176.000 -0.293 0.000 0.914 127 Q CA -0.664 54.964 55.803 -0.292 0.000 0.904 127 Q CB 1.027 29.481 28.738 -0.473 0.000 1.213 127 Q HN 0.019 nan 8.270 nan 0.000 0.428 128 K N 1.117 121.362 120.400 -0.259 0.000 2.217 128 K HA -0.067 4.253 4.320 0.000 0.000 0.202 128 K C 1.668 178.046 176.600 -0.370 0.000 1.051 128 K CA 0.986 57.091 56.287 -0.303 0.000 0.952 128 K CB -0.213 32.148 32.500 -0.232 0.000 0.736 128 K HN 0.685 nan 8.250 nan 0.000 0.453 129 A N 1.765 124.390 122.820 -0.325 0.000 2.019 129 A HA -0.106 4.214 4.320 0.000 0.000 0.219 129 A C 2.004 179.358 177.584 -0.383 0.000 1.164 129 A CA 1.159 52.998 52.037 -0.331 0.000 0.644 129 A CB -0.664 18.197 19.000 -0.231 0.000 0.805 129 A HN 0.448 nan 8.150 nan 0.000 0.449 130 I N -3.190 117.164 120.570 -0.360 0.000 3.793 130 I HA 0.286 4.456 4.170 0.000 0.000 0.315 130 I C -0.194 175.794 176.117 -0.215 0.000 1.275 130 I CA -0.128 61.038 61.300 -0.222 0.000 1.214 130 I CB -0.059 37.702 38.000 -0.398 0.000 1.018 130 I HN -0.017 nan 8.210 nan 0.000 0.439 131 L N 2.097 123.036 121.223 -0.475 0.000 2.278 131 L HA 0.448 4.788 4.340 0.000 0.000 0.287 131 L C -0.898 175.660 176.870 -0.520 0.000 1.072 131 L CA -0.154 54.419 54.840 -0.445 0.000 0.819 131 L CB 0.435 42.002 42.059 -0.820 0.000 1.176 131 L HN 0.032 nan 8.230 nan 0.000 0.435 132 F N 3.410 123.407 119.950 0.077 0.000 2.556 132 F HA 0.583 5.110 4.527 0.000 0.000 0.327 132 F C -0.305 175.651 175.800 0.259 0.000 1.059 132 F CA -0.836 57.256 58.000 0.154 0.000 0.953 132 F CB 1.882 41.012 39.000 0.217 0.000 1.227 132 F HN 0.150 nan 8.300 nan 0.000 0.478 133 L N 4.616 126.099 121.223 0.433 0.000 2.372 133 L HA 0.526 4.867 4.340 0.000 0.000 0.274 133 L C -2.442 174.607 176.870 0.297 0.000 0.988 133 L CA -2.489 52.535 54.840 0.308 0.000 0.833 133 L CB 1.749 43.993 42.059 0.309 0.000 1.236 133 L HN 0.222 nan 8.230 nan 0.000 0.410 134 P HA 0.253 nan 4.420 nan 0.000 0.276 134 P C -1.183 176.209 177.300 0.154 0.000 1.235 134 P CA -0.102 63.114 63.100 0.192 0.000 0.772 134 P CB 1.034 32.826 31.700 0.152 0.000 0.871 135 L N 4.818 126.140 121.223 0.165 0.000 2.409 135 L HA 0.508 4.849 4.340 0.000 0.000 0.262 135 L C -2.463 174.457 176.870 0.083 0.000 0.992 135 L CA -2.794 52.122 54.840 0.127 0.000 0.817 135 L CB 2.536 44.703 42.059 0.180 0.000 1.350 135 L HN 0.127 nan 8.230 nan 0.000 0.411 136 P HA 0.110 nan 4.420 nan 0.000 0.272 136 P C -0.604 176.696 177.300 0.000 0.000 1.230 136 P CA -0.381 62.732 63.100 0.022 0.000 0.788 136 P CB 0.696 32.402 31.700 0.010 0.000 0.949 137 V N 0.000 119.906 119.914 -0.013 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 137 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556