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 2xjz_1_A DATA FIRST_RESID 25 DATA SEQUENCE GCQQNIGDRY FLKAIDQYWH EDCLSCDLCG CRLGEVGRRL YYKLGRKLCR DATA SEQUENCE RDYLRLFGQD GLCASCDKRI RAYEMTMRVK DKVYHLECFK CAACQKHFCV DATA SEQUENCE GDRYLLINSD IVCEQDIYEW TKING 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 25 G C 0.000 174.952 174.900 0.087 0.000 0.946 25 G CA 0.000 45.200 45.100 0.166 0.000 0.502 26 C N 0.956 120.310 119.300 0.090 0.000 2.460 26 C HA 0.327 4.787 4.460 -0.000 0.000 0.291 26 C C 1.586 176.597 174.990 0.035 0.000 1.493 26 C CA 1.122 60.167 59.018 0.045 0.000 1.748 26 C CB -1.615 26.127 27.740 0.003 0.000 1.656 26 C HN 0.727 nan 8.230 nan 0.000 0.576 27 Q N -0.461 119.349 119.800 0.017 0.000 2.481 27 Q HA -0.224 4.116 4.340 -0.000 0.000 0.272 27 Q C -0.343 175.662 176.000 0.008 0.000 1.157 27 Q CA 1.400 57.196 55.803 -0.012 0.000 0.935 27 Q CB -1.712 27.016 28.738 -0.016 0.000 1.338 27 Q HN 0.898 nan 8.270 nan 0.000 0.494 28 Q N -0.053 119.782 119.800 0.057 0.000 2.353 28 Q HA 0.440 4.780 4.340 -0.000 0.000 0.268 28 Q C -0.707 175.327 176.000 0.057 0.000 1.045 28 Q CA -1.176 54.663 55.803 0.061 0.000 0.811 28 Q CB 1.311 30.101 28.738 0.087 0.000 1.305 28 Q HN 0.080 nan 8.270 nan 0.000 0.447 29 N N 1.883 120.560 118.700 -0.037 0.000 2.492 29 N HA 0.010 4.750 4.740 -0.000 0.000 0.262 29 N C 0.889 176.305 175.510 -0.156 0.000 1.202 29 N CA 0.136 53.102 53.050 -0.141 0.000 0.926 29 N CB 0.665 39.053 38.487 -0.166 0.000 1.078 29 N HN 0.695 nan 8.380 nan 0.000 0.454 30 I N 0.108 120.475 120.570 -0.338 0.000 2.202 30 I HA 0.046 4.216 4.170 -0.000 0.000 0.242 30 I C 1.269 177.299 176.117 -0.146 0.000 1.091 30 I CA 1.250 62.342 61.300 -0.347 0.000 1.368 30 I CB -0.460 37.233 38.000 -0.511 0.000 1.058 30 I HN 0.558 nan 8.210 nan 0.000 0.410 31 G N 1.346 110.038 108.800 -0.181 0.000 2.160 31 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.251 31 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.251 31 G C -0.350 174.513 174.900 -0.062 0.000 1.008 31 G CA 0.514 45.545 45.100 -0.115 0.000 0.724 31 G HN 0.632 nan 8.290 nan 0.000 0.514 32 D N -1.653 118.720 120.400 -0.045 0.000 2.450 32 D HA 0.419 5.059 4.640 -0.000 0.000 0.238 32 D C 1.395 177.714 176.300 0.032 0.000 1.020 32 D CA -0.918 53.096 54.000 0.024 0.000 1.010 32 D CB 0.793 41.644 40.800 0.086 0.000 1.342 32 D HN 0.059 nan 8.370 nan 0.000 0.530 33 R N -0.474 120.044 120.500 0.032 0.000 2.120 33 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 33 R C 0.030 176.159 176.300 -0.285 0.000 1.123 33 R CA 1.276 57.297 56.100 -0.131 0.000 0.975 33 R CB -0.009 30.204 30.300 -0.145 0.000 0.866 33 R HN 0.420 nan 8.270 nan 0.000 0.446 34 Y N -0.253 120.130 120.300 0.138 0.000 2.346 34 Y HA 0.310 4.860 4.550 0.000 0.000 0.332 34 Y C -0.453 175.585 175.900 0.229 0.000 0.985 34 Y CA -1.516 56.669 58.100 0.141 0.000 1.112 34 Y CB 1.394 39.898 38.460 0.073 0.000 1.170 34 Y HN -0.104 nan 8.280 nan 0.000 0.447 35 F N 1.030 121.070 119.950 0.150 0.000 2.650 35 F HA 0.952 5.479 4.527 -0.000 0.000 0.320 35 F C -2.085 173.816 175.800 0.169 0.000 1.091 35 F CA -1.571 56.504 58.000 0.125 0.000 0.962 35 F CB 1.320 40.346 39.000 0.042 0.000 1.363 35 F HN 0.205 nan 8.300 nan 0.000 0.482 36 L N 1.640 123.003 121.223 0.233 0.000 2.319 36 L HA 0.600 4.940 4.340 -0.000 0.000 0.267 36 L C -0.823 176.242 176.870 0.326 0.000 1.011 36 L CA -0.981 53.949 54.840 0.150 0.000 0.818 36 L CB 2.112 44.278 42.059 0.177 0.000 1.316 36 L HN 0.712 nan 8.230 nan 0.000 0.432 37 K N 1.606 122.123 120.400 0.194 0.000 2.502 37 K HA 0.831 5.151 4.320 -0.000 0.000 0.254 37 K C -1.705 174.977 176.600 0.137 0.000 0.947 37 K CA -0.342 56.054 56.287 0.182 0.000 0.834 37 K CB 1.812 34.355 32.500 0.072 0.000 1.112 37 K HN 0.760 nan 8.250 nan 0.000 0.427 38 A N 4.217 127.203 122.820 0.276 0.000 2.520 38 A HA 0.483 4.803 4.320 -0.000 0.000 0.298 38 A C -0.019 177.696 177.584 0.219 0.000 1.051 38 A CA -0.643 51.478 52.037 0.140 0.000 0.690 38 A CB 0.641 19.605 19.000 -0.062 0.000 1.281 38 A HN 0.765 nan 8.150 nan 0.000 0.402 39 I N 0.905 121.474 120.570 -0.002 0.000 6.532 39 I HA -0.262 3.908 4.170 -0.000 0.000 0.126 39 I C -0.132 175.943 176.117 -0.070 0.000 1.811 39 I CA 1.345 62.587 61.300 -0.096 0.000 2.115 39 I CB -2.682 35.211 38.000 -0.180 0.000 3.474 39 I HN 0.940 nan 8.210 nan 0.000 0.192 40 D N 0.061 120.398 120.400 -0.105 0.000 2.772 40 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 40 D C 0.504 176.644 176.300 -0.266 0.000 1.143 40 D CA 1.171 55.065 54.000 -0.177 0.000 0.700 40 D CB -0.388 40.336 40.800 -0.127 0.000 1.076 40 D HN 0.730 nan 8.370 nan 0.000 0.430 41 Q N -0.895 118.729 119.800 -0.294 0.000 2.421 41 Q HA 0.487 4.827 4.340 -0.000 0.000 0.280 41 Q C -1.020 174.601 176.000 -0.631 0.000 1.085 41 Q CA -0.733 54.788 55.803 -0.471 0.000 0.807 41 Q CB 1.884 30.363 28.738 -0.432 0.000 1.405 41 Q HN 0.108 nan 8.270 nan 0.000 0.419 42 Y N -0.031 120.053 120.300 -0.360 0.000 2.361 42 Y HA 0.521 5.071 4.550 -0.000 0.000 0.332 42 Y C -0.654 175.014 175.900 -0.386 0.000 1.101 42 Y CA -0.438 57.583 58.100 -0.133 0.000 1.137 42 Y CB 1.087 39.563 38.460 0.026 0.000 1.207 42 Y HN 0.481 nan 8.280 nan 0.000 0.463 43 W N -0.198 121.288 121.300 0.310 0.000 3.029 43 W HA 0.510 5.170 4.660 -0.000 0.000 0.339 43 W C -0.775 175.879 176.519 0.225 0.000 1.198 43 W CA -0.895 56.596 57.345 0.243 0.000 1.148 43 W CB 0.546 30.117 29.460 0.185 0.000 1.451 43 W HN 0.439 nan 8.180 nan 0.000 0.564 44 H N 0.118 119.428 119.070 0.400 0.000 2.509 44 H HA 0.154 4.710 4.556 0.000 0.000 0.360 44 H C 1.052 176.532 175.328 0.253 0.000 1.398 44 H CA -0.014 56.202 56.048 0.280 0.000 1.429 44 H CB 0.897 30.779 29.762 0.199 0.000 1.611 44 H HN 0.501 nan 8.280 nan 0.000 0.606 45 E N 0.003 120.398 120.200 0.324 0.000 2.106 45 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 45 E C 0.967 177.663 176.600 0.161 0.000 0.984 45 E CA 1.444 57.964 56.400 0.199 0.000 0.806 45 E CB 0.134 29.924 29.700 0.151 0.000 0.750 45 E HN 0.583 nan 8.360 nan 0.000 0.458 46 D N -0.703 119.804 120.400 0.177 0.000 2.249 46 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 46 D C 1.604 177.968 176.300 0.108 0.000 0.962 46 D CA 0.522 54.586 54.000 0.107 0.000 0.860 46 D CB 0.194 41.035 40.800 0.068 0.000 0.955 46 D HN 0.097 nan 8.370 nan 0.000 0.505 47 C N -0.037 119.381 119.300 0.197 0.000 2.467 47 C HA 0.164 4.624 4.460 -0.000 0.000 0.279 47 C C 1.135 176.272 174.990 0.247 0.000 1.347 47 C CA -0.436 58.736 59.018 0.257 0.000 1.748 47 C CB -0.808 27.174 27.740 0.403 0.000 1.977 47 C HN 0.320 nan 8.230 nan 0.000 0.501 48 L N 3.039 124.334 121.223 0.120 0.000 2.404 48 L HA 0.245 4.585 4.340 -0.000 0.000 0.277 48 L C 0.448 177.216 176.870 -0.169 0.000 1.184 48 L CA 0.416 55.091 54.840 -0.274 0.000 1.013 48 L CB -0.599 41.202 42.059 -0.430 0.000 1.318 48 L HN 0.294 nan 8.230 nan 0.000 0.435 49 S N 2.499 118.122 115.700 -0.128 0.000 2.568 49 S HA 0.425 4.895 4.470 -0.000 0.000 0.302 49 S C -0.073 174.488 174.600 -0.066 0.000 1.082 49 S CA -0.948 57.215 58.200 -0.062 0.000 1.009 49 S CB 1.220 64.416 63.200 -0.007 0.000 1.069 49 S HN 0.599 nan 8.310 nan 0.000 0.500 50 C N 2.481 121.762 119.300 -0.032 0.000 2.648 50 C HA 0.230 4.690 4.460 -0.000 0.000 0.419 50 C C 1.334 176.325 174.990 0.002 0.000 1.352 50 C CA 0.009 59.022 59.018 -0.009 0.000 1.816 50 C CB -1.194 26.550 27.740 0.007 0.000 2.598 50 C HN 0.935 nan 8.230 nan 0.000 0.598 51 D N 2.868 123.276 120.400 0.013 0.000 2.263 51 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 51 D C 1.813 178.125 176.300 0.019 0.000 0.971 51 D CA 1.124 55.138 54.000 0.023 0.000 0.867 51 D CB 0.126 40.945 40.800 0.033 0.000 0.929 51 D HN 0.567 nan 8.370 nan 0.000 0.492 52 L N 0.135 121.366 121.223 0.014 0.000 2.202 52 L HA 0.007 4.347 4.340 -0.000 0.000 0.205 52 L C 2.310 179.176 176.870 -0.006 0.000 1.083 52 L CA 1.027 55.868 54.840 0.002 0.000 0.790 52 L CB -0.323 41.733 42.059 -0.004 0.000 0.942 52 L HN 0.247 nan 8.230 nan 0.000 0.452 53 C N -3.656 115.640 119.300 -0.006 0.000 3.270 53 C HA 0.588 5.048 4.460 -0.000 0.000 0.369 53 C C 1.599 176.587 174.990 -0.003 0.000 1.326 53 C CA 0.245 59.257 59.018 -0.010 0.000 1.846 53 C CB 0.322 28.051 27.740 -0.019 0.000 2.534 53 C HN 0.607 nan 8.230 nan 0.000 0.649 54 G N 1.206 110.007 108.800 0.001 0.000 2.141 54 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 54 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 54 G C 0.130 175.031 174.900 0.002 0.000 0.982 54 G CA 0.401 45.504 45.100 0.004 0.000 0.662 54 G HN 1.605 nan 8.290 nan 0.000 0.527 55 C N 0.189 119.489 119.300 -0.000 0.000 2.644 55 C HA 0.716 5.176 4.460 -0.000 0.000 0.417 55 C C 1.170 176.158 174.990 -0.003 0.000 1.304 55 C CA -1.337 57.682 59.018 0.001 0.000 2.035 55 C CB 0.094 27.836 27.740 0.004 0.000 2.673 55 C HN 0.503 nan 8.230 nan 0.000 0.602 56 R N 3.068 123.569 120.500 0.001 0.000 2.413 56 R HA 0.113 4.453 4.340 -0.000 0.000 0.333 56 R C 1.029 177.322 176.300 -0.012 0.000 1.074 56 R CA -0.094 56.005 56.100 -0.002 0.000 0.982 56 R CB 0.169 30.476 30.300 0.011 0.000 0.981 56 R HN 0.811 nan 8.270 nan 0.000 0.452 57 L N 1.874 123.075 121.223 -0.036 0.000 2.261 57 L HA -0.155 4.185 4.340 -0.000 0.000 0.216 57 L C 2.278 179.122 176.870 -0.042 0.000 1.114 57 L CA 1.384 56.196 54.840 -0.047 0.000 0.777 57 L CB -0.316 41.686 42.059 -0.095 0.000 0.910 57 L HN 0.804 nan 8.230 nan 0.000 0.440 58 G N -0.780 107.999 108.800 -0.034 0.000 2.395 58 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.214 58 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.214 58 G C 1.486 176.377 174.900 -0.015 0.000 1.177 58 G CA 0.282 45.367 45.100 -0.024 0.000 0.794 58 G HN 0.342 nan 8.290 nan 0.000 0.532 59 E N -0.164 120.031 120.200 -0.007 0.000 2.107 59 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 59 E C 0.487 177.087 176.600 0.000 0.000 0.982 59 E CA 0.307 56.703 56.400 -0.006 0.000 0.809 59 E CB 0.109 29.808 29.700 -0.001 0.000 0.756 59 E HN 0.260 nan 8.360 nan 0.000 0.459 60 V N 0.956 120.874 119.914 0.005 0.000 2.339 60 V HA 0.546 4.666 4.120 -0.000 0.000 0.261 60 V C 0.323 176.428 176.094 0.018 0.000 1.058 60 V CA -0.223 62.088 62.300 0.018 0.000 0.897 60 V CB 0.016 31.855 31.823 0.027 0.000 1.052 60 V HN 0.354 nan 8.190 nan 0.000 0.480 61 G N 4.710 113.522 108.800 0.018 0.000 2.757 61 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.686 61 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.686 61 G C 0.175 175.068 174.900 -0.012 0.000 1.452 61 G CA -0.044 45.066 45.100 0.015 0.000 0.922 61 G HN 0.732 nan 8.290 nan 0.000 0.588 62 R N 0.307 120.793 120.500 -0.023 0.000 2.297 62 R HA 0.096 4.436 4.340 -0.000 0.000 0.197 62 R C 1.131 177.388 176.300 -0.072 0.000 0.943 62 R CA 0.730 56.805 56.100 -0.042 0.000 1.038 62 R CB 0.179 30.456 30.300 -0.037 0.000 0.957 62 R HN 0.564 nan 8.270 nan 0.000 0.484 63 R N 0.643 121.088 120.500 -0.090 0.000 2.795 63 R HA 0.415 4.755 4.340 -0.000 0.000 0.275 63 R C -1.095 175.091 176.300 -0.189 0.000 0.981 63 R CA -0.984 55.014 56.100 -0.170 0.000 0.917 63 R CB 1.792 31.948 30.300 -0.239 0.000 1.202 63 R HN -0.112 nan 8.270 nan 0.000 0.469 64 L N -1.521 119.548 121.223 -0.256 0.000 2.301 64 L HA 0.652 4.992 4.340 -0.000 0.000 0.264 64 L C -1.290 175.353 176.870 -0.378 0.000 1.016 64 L CA -0.851 53.874 54.840 -0.191 0.000 0.821 64 L CB 1.032 43.021 42.059 -0.116 0.000 1.346 64 L HN 0.444 nan 8.230 nan 0.000 0.429 65 Y N 0.713 120.957 120.300 -0.093 0.000 2.360 65 Y HA 0.510 5.060 4.550 0.000 0.000 0.337 65 Y C -1.106 174.783 175.900 -0.019 0.000 1.039 65 Y CA -0.030 57.965 58.100 -0.175 0.000 1.109 65 Y CB 1.718 39.932 38.460 -0.410 0.000 1.201 65 Y HN 0.587 nan 8.280 nan 0.000 0.458 66 Y N 3.918 124.191 120.300 -0.046 0.000 2.447 66 Y HA 0.522 5.072 4.550 0.000 0.000 0.325 66 Y C -1.018 174.860 175.900 -0.036 0.000 0.976 66 Y CA -0.993 57.090 58.100 -0.028 0.000 1.280 66 Y CB 0.592 39.020 38.460 -0.053 0.000 1.104 66 Y HN 0.578 nan 8.280 nan 0.000 0.486 67 K N 5.108 125.292 120.400 -0.360 0.000 2.464 67 K HA 0.531 4.851 4.320 -0.000 0.000 0.253 67 K C -0.375 175.970 176.600 -0.426 0.000 0.933 67 K CA -0.603 55.438 56.287 -0.410 0.000 0.801 67 K CB 1.059 33.193 32.500 -0.610 0.000 1.271 67 K HN 0.714 nan 8.250 nan 0.000 0.430 68 L N 3.102 124.128 121.223 -0.330 0.000 3.737 68 L HA -0.314 4.026 4.340 -0.000 0.000 0.418 68 L C 0.807 177.544 176.870 -0.221 0.000 1.216 68 L CA 0.853 55.582 54.840 -0.185 0.000 0.915 68 L CB -1.872 40.161 42.059 -0.043 0.000 1.834 68 L HN 1.158 nan 8.230 nan 0.000 0.943 69 G N -1.247 107.287 108.800 -0.445 0.000 2.155 69 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 69 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 69 G C 0.269 174.941 174.900 -0.379 0.000 0.983 69 G CA 0.487 45.345 45.100 -0.403 0.000 0.676 69 G HN 0.314 nan 8.290 nan 0.000 0.528 70 R N 0.372 120.601 120.500 -0.451 0.000 2.460 70 R HA 0.462 4.802 4.340 -0.000 0.000 0.303 70 R C 0.477 176.696 176.300 -0.134 0.000 0.968 70 R CA -0.839 55.158 56.100 -0.172 0.000 0.889 70 R CB 1.059 31.329 30.300 -0.050 0.000 1.123 70 R HN 0.636 nan 8.270 nan 0.000 0.455 71 K N 3.130 123.559 120.400 0.047 0.000 2.285 71 K HA 0.433 4.753 4.320 -0.000 0.000 0.286 71 K C -0.531 176.100 176.600 0.053 0.000 1.072 71 K CA -0.276 56.064 56.287 0.089 0.000 0.913 71 K CB 0.636 33.139 32.500 0.006 0.000 1.067 71 K HN 0.367 nan 8.250 nan 0.000 0.479 72 L N 3.228 124.515 121.223 0.106 0.000 2.370 72 L HA 0.419 4.759 4.340 -0.000 0.000 0.266 72 L C 0.256 177.238 176.870 0.187 0.000 1.002 72 L CA -1.281 53.647 54.840 0.146 0.000 0.818 72 L CB 1.918 44.117 42.059 0.234 0.000 1.325 72 L HN 0.916 nan 8.230 nan 0.000 0.418 73 C N 0.247 119.629 119.300 0.137 0.000 2.580 73 C HA 0.313 4.773 4.460 -0.000 0.000 0.371 73 C C 1.947 177.049 174.990 0.187 0.000 1.308 73 C CA -0.555 58.552 59.018 0.148 0.000 2.428 73 C CB 0.869 28.646 27.740 0.062 0.000 2.529 73 C HN 1.027 nan 8.230 nan 0.000 0.657 74 R N 0.606 121.232 120.500 0.211 0.000 2.083 74 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 74 R C 2.662 178.929 176.300 -0.055 0.000 1.137 74 R CA 2.126 58.275 56.100 0.081 0.000 0.951 74 R CB -0.443 30.014 30.300 0.262 0.000 0.851 74 R HN 0.904 nan 8.270 nan 0.000 0.434 75 R N 0.250 120.631 120.500 -0.198 0.000 2.082 75 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 75 R C 1.575 177.623 176.300 -0.420 0.000 1.136 75 R CA 2.216 57.892 56.100 -0.707 0.000 0.935 75 R CB -0.321 29.564 30.300 -0.691 0.000 0.842 75 R HN 0.312 nan 8.270 nan 0.000 0.430 76 D N -0.662 119.618 120.400 -0.200 0.000 2.144 76 D HA -0.189 4.451 4.640 -0.000 0.000 0.200 76 D C 1.641 177.896 176.300 -0.075 0.000 0.978 76 D CA 1.085 55.010 54.000 -0.125 0.000 0.833 76 D CB -0.301 40.470 40.800 -0.049 0.000 0.961 76 D HN 0.320 nan 8.370 nan 0.000 0.470 77 Y N 1.211 121.453 120.300 -0.097 0.000 2.089 77 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 77 Y C 2.133 178.003 175.900 -0.051 0.000 1.139 77 Y CA 1.230 59.313 58.100 -0.027 0.000 1.123 77 Y CB -0.293 37.984 38.460 -0.304 0.000 0.980 77 Y HN -0.143 nan 8.280 nan 0.000 0.493 78 L N 0.890 121.985 121.223 -0.214 0.000 2.083 78 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 78 L C 2.481 179.225 176.870 -0.210 0.000 1.083 78 L CA 1.558 56.290 54.840 -0.180 0.000 0.752 78 L CB -1.046 41.050 42.059 0.062 0.000 0.899 78 L HN 0.238 nan 8.230 nan 0.000 0.433 79 R N -1.489 118.867 120.500 -0.240 0.000 2.120 79 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 79 R C 1.921 178.043 176.300 -0.297 0.000 1.123 79 R CA 1.013 56.980 56.100 -0.222 0.000 0.975 79 R CB -0.149 30.017 30.300 -0.224 0.000 0.866 79 R HN 0.230 nan 8.270 nan 0.000 0.446 80 L N -1.852 119.105 121.223 -0.442 0.000 2.221 80 L HA 0.083 4.423 4.340 -0.000 0.000 0.202 80 L C 1.126 177.397 176.870 -0.999 0.000 1.074 80 L CA 1.558 55.945 54.840 -0.755 0.000 0.795 80 L CB 0.099 41.586 42.059 -0.954 0.000 0.960 80 L HN 0.012 nan 8.230 nan 0.000 0.458 81 F N -1.399 118.272 119.950 -0.464 0.000 2.767 81 F HA 0.432 4.959 4.527 0.000 0.000 0.323 81 F C 1.471 177.024 175.800 -0.411 0.000 1.091 81 F CA -0.560 57.152 58.000 -0.481 0.000 1.192 81 F CB -0.702 37.874 39.000 -0.708 0.000 1.056 81 F HN -0.087 nan 8.300 nan 0.000 0.571 82 G N 0.665 109.310 108.800 -0.259 0.000 2.614 82 G HA2 0.266 4.226 3.960 -0.000 0.000 0.239 82 G HA3 0.266 4.226 3.960 -0.000 0.000 0.239 82 G C -0.631 174.244 174.900 -0.042 0.000 1.240 82 G CA -0.103 44.934 45.100 -0.104 0.000 0.842 82 G HN 0.159 nan 8.290 nan 0.000 0.584 83 Q N 0.417 120.220 119.800 0.005 0.000 2.290 83 Q HA 0.341 4.681 4.340 -0.000 0.000 0.259 83 Q C -0.692 175.308 176.000 -0.001 0.000 0.941 83 Q CA -0.564 55.242 55.803 0.005 0.000 0.912 83 Q CB 1.147 29.899 28.738 0.024 0.000 1.244 83 Q HN 0.469 nan 8.270 nan 0.000 0.441 84 D N 1.877 122.271 120.400 -0.011 0.000 2.383 84 D HA 0.645 5.285 4.640 -0.000 0.000 0.248 84 D C -0.103 176.182 176.300 -0.026 0.000 1.170 84 D CA 0.101 54.091 54.000 -0.016 0.000 0.977 84 D CB 1.211 42.001 40.800 -0.016 0.000 1.120 84 D HN 0.683 nan 8.370 nan 0.000 0.481 85 G N -0.923 107.849 108.800 -0.045 0.000 2.949 85 G HA2 0.559 4.519 3.960 -0.000 0.000 0.285 85 G HA3 0.559 4.519 3.960 -0.000 0.000 0.285 85 G C -1.790 173.058 174.900 -0.086 0.000 1.395 85 G CA -0.523 44.538 45.100 -0.065 0.000 0.901 85 G HN 0.333 nan 8.290 nan 0.000 0.519 86 L N 0.270 121.432 121.223 -0.102 0.000 2.356 86 L HA 0.585 4.925 4.340 -0.000 0.000 0.277 86 L C 0.060 176.829 176.870 -0.168 0.000 0.996 86 L CA -0.785 53.992 54.840 -0.105 0.000 0.822 86 L CB 1.424 43.443 42.059 -0.068 0.000 1.256 86 L HN 0.657 nan 8.230 nan 0.000 0.413 87 C N 4.697 123.882 119.300 -0.192 0.000 2.566 87 C HA 0.505 4.965 4.460 -0.000 0.000 0.393 87 C C 1.905 176.771 174.990 -0.207 0.000 1.309 87 C CA -0.036 58.837 59.018 -0.240 0.000 1.801 87 C CB -0.303 27.324 27.740 -0.188 0.000 2.493 87 C HN 1.024 nan 8.230 nan 0.000 0.575 88 A N 4.496 127.061 122.820 -0.424 0.000 2.076 88 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 88 A C 2.345 179.844 177.584 -0.141 0.000 1.160 88 A CA 2.220 54.024 52.037 -0.388 0.000 0.653 88 A CB -0.433 18.131 19.000 -0.726 0.000 0.801 88 A HN 1.024 nan 8.150 nan 0.000 0.455 89 S N -1.081 114.606 115.700 -0.021 0.000 2.370 89 S HA -0.104 4.366 4.470 -0.000 0.000 0.214 89 S C 2.030 176.698 174.600 0.113 0.000 1.033 89 S CA 1.207 59.506 58.200 0.164 0.000 0.941 89 S CB -0.697 62.697 63.200 0.324 0.000 0.886 89 S HN 1.068 nan 8.310 nan 0.000 0.521 90 C N 0.456 119.833 119.300 0.128 0.000 2.618 90 C HA 0.399 4.859 4.460 -0.000 0.000 0.264 90 C C 1.143 176.182 174.990 0.080 0.000 1.334 90 C CA 0.552 59.636 59.018 0.110 0.000 1.731 90 C CB -0.953 26.869 27.740 0.138 0.000 1.852 90 C HN 0.677 nan 8.230 nan 0.000 0.566 91 D N 0.444 120.877 120.400 0.055 0.000 3.059 91 D HA -0.169 4.471 4.640 -0.000 0.000 0.220 91 D C -0.010 176.316 176.300 0.043 0.000 1.169 91 D CA 1.236 55.253 54.000 0.028 0.000 0.902 91 D CB -1.213 39.601 40.800 0.023 0.000 1.116 91 D HN 0.746 nan 8.370 nan 0.000 0.417 92 K N 0.069 120.524 120.400 0.092 0.000 2.123 92 K HA 0.404 4.723 4.320 -0.000 0.000 0.248 92 K C 0.749 177.423 176.600 0.122 0.000 0.969 92 K CA -0.912 55.444 56.287 0.115 0.000 0.882 92 K CB 1.394 33.981 32.500 0.146 0.000 1.080 92 K HN 0.185 nan 8.250 nan 0.000 0.441 93 R N 1.424 121.979 120.500 0.091 0.000 2.694 93 R HA 0.179 4.519 4.340 -0.000 0.000 0.268 93 R C -0.759 175.593 176.300 0.086 0.000 1.061 93 R CA 0.029 56.157 56.100 0.047 0.000 1.133 93 R CB 0.211 30.530 30.300 0.032 0.000 1.020 93 R HN 0.487 nan 8.270 nan 0.000 0.475 94 I N 2.778 123.323 120.570 -0.041 0.000 2.410 94 I HA 0.364 4.534 4.170 -0.000 0.000 0.286 94 I C 0.176 176.294 176.117 0.000 0.000 1.009 94 I CA -0.922 60.337 61.300 -0.068 0.000 1.111 94 I CB 1.840 39.659 38.000 -0.301 0.000 1.262 94 I HN 0.600 nan 8.210 nan 0.000 0.443 95 R N 3.351 123.885 120.500 0.056 0.000 2.594 95 R HA 0.301 4.641 4.340 -0.000 0.000 0.272 95 R C 1.335 177.659 176.300 0.040 0.000 1.074 95 R CA 0.087 56.213 56.100 0.043 0.000 1.105 95 R CB 0.770 31.106 30.300 0.061 0.000 1.008 95 R HN 0.842 nan 8.270 nan 0.000 0.472 96 A N 2.326 125.167 122.820 0.035 0.000 1.948 96 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 96 A C 1.684 179.333 177.584 0.108 0.000 1.177 96 A CA 1.454 53.521 52.037 0.049 0.000 0.636 96 A CB -0.532 18.481 19.000 0.023 0.000 0.815 96 A HN 0.876 nan 8.150 nan 0.000 0.449 97 Y N 0.103 120.392 120.300 -0.019 0.000 2.490 97 Y HA 0.186 4.736 4.550 -0.000 0.000 0.281 97 Y C 0.550 176.456 175.900 0.009 0.000 1.174 97 Y CA -0.224 57.871 58.100 -0.008 0.000 1.295 97 Y CB 0.139 38.589 38.460 -0.018 0.000 1.062 97 Y HN 0.362 nan 8.280 nan 0.000 0.522 98 E N 1.223 121.421 120.200 -0.003 0.000 2.373 98 E HA 0.088 4.438 4.350 -0.000 0.000 0.267 98 E C -0.444 176.110 176.600 -0.076 0.000 1.032 98 E CA -0.221 56.165 56.400 -0.024 0.000 0.889 98 E CB 0.753 30.500 29.700 0.077 0.000 0.984 98 E HN 0.252 nan 8.360 nan 0.000 0.425 99 M N 2.387 121.940 119.600 -0.079 0.000 2.200 99 M HA 0.107 4.587 4.480 -0.000 0.000 0.355 99 M C 0.202 176.492 176.300 -0.016 0.000 1.283 99 M CA 0.266 55.520 55.300 -0.075 0.000 1.124 99 M CB 0.625 33.180 32.600 -0.074 0.000 1.625 99 M HN 0.586 nan 8.290 nan 0.000 0.463 100 T N 0.617 115.151 114.554 -0.033 0.000 2.888 100 T HA 0.715 5.065 4.350 -0.000 0.000 0.288 100 T C -0.578 174.089 174.700 -0.055 0.000 1.063 100 T CA -1.148 60.943 62.100 -0.014 0.000 1.010 100 T CB 1.794 70.644 68.868 -0.030 0.000 1.214 100 T HN 0.522 nan 8.240 nan 0.000 0.533 101 M N 1.776 121.350 119.600 -0.044 0.000 2.053 101 M HA 0.419 4.899 4.480 -0.000 0.000 0.297 101 M C -0.580 175.704 176.300 -0.027 0.000 0.921 101 M CA -0.381 54.801 55.300 -0.198 0.000 0.918 101 M CB 1.612 33.855 32.600 -0.595 0.000 1.499 101 M HN 0.691 nan 8.290 nan 0.000 0.422 102 R N 1.627 122.096 120.500 -0.052 0.000 2.308 102 R HA 0.677 5.017 4.340 -0.000 0.000 0.305 102 R C -0.782 175.546 176.300 0.046 0.000 1.053 102 R CA -0.344 55.769 56.100 0.022 0.000 0.957 102 R CB 1.204 31.502 30.300 -0.003 0.000 1.022 102 R HN 0.393 nan 8.270 nan 0.000 0.461 103 V N 4.763 124.765 119.914 0.148 0.000 2.509 103 V HA 0.173 4.293 4.120 -0.000 0.000 0.289 103 V C 0.153 176.341 176.094 0.156 0.000 1.026 103 V CA -0.856 61.559 62.300 0.192 0.000 0.872 103 V CB 1.174 33.207 31.823 0.349 0.000 1.017 103 V HN 0.896 nan 8.190 nan 0.000 0.436 104 K N 1.952 122.409 120.400 0.096 0.000 1.699 104 K HA -0.284 4.036 4.320 -0.000 0.000 0.127 104 K C 0.685 177.316 176.600 0.051 0.000 1.157 104 K CA 1.891 58.217 56.287 0.064 0.000 0.341 104 K CB -0.751 31.788 32.500 0.065 0.000 0.645 104 K HN 0.686 nan 8.250 nan 0.000 0.848 105 D N 1.614 122.041 120.400 0.044 0.000 2.234 105 D HA -0.000 4.640 4.640 -0.000 0.000 0.205 105 D C 0.234 176.540 176.300 0.010 0.000 0.962 105 D CA 1.069 55.082 54.000 0.023 0.000 0.855 105 D CB 0.074 40.885 40.800 0.017 0.000 0.951 105 D HN 0.167 nan 8.370 nan 0.000 0.500 106 K N 0.812 121.228 120.400 0.028 0.000 2.258 106 K HA 0.351 4.671 4.320 -0.000 0.000 0.264 106 K C -0.083 176.490 176.600 -0.044 0.000 1.007 106 K CA -0.276 55.990 56.287 -0.034 0.000 0.941 106 K CB 2.042 34.554 32.500 0.019 0.000 0.966 106 K HN -0.198 nan 8.250 nan 0.000 0.480 107 V N 2.632 122.419 119.914 -0.212 0.000 2.686 107 V HA 0.353 4.473 4.120 -0.000 0.000 0.306 107 V C -1.364 174.522 176.094 -0.347 0.000 1.065 107 V CA -0.938 61.271 62.300 -0.152 0.000 0.894 107 V CB 1.239 32.994 31.823 -0.113 0.000 1.004 107 V HN 0.617 nan 8.190 nan 0.000 0.424 108 Y N 1.384 121.677 120.300 -0.012 0.000 2.499 108 Y HA 0.562 5.112 4.550 -0.000 0.000 0.347 108 Y C 0.378 176.278 175.900 0.001 0.000 0.987 108 Y CA -0.840 57.279 58.100 0.031 0.000 1.044 108 Y CB 1.552 40.125 38.460 0.189 0.000 1.245 108 Y HN 0.652 nan 8.280 nan 0.000 0.461 109 H N 1.872 121.061 119.070 0.198 0.000 2.897 109 H HA -0.028 4.528 4.556 0.000 0.000 0.347 109 H C 0.879 176.318 175.328 0.185 0.000 1.068 109 H CA 0.002 56.132 56.048 0.136 0.000 1.426 109 H CB 0.918 30.746 29.762 0.110 0.000 1.410 109 H HN 0.668 nan 8.280 nan 0.000 0.597 110 L N 2.406 123.773 121.223 0.240 0.000 2.051 110 L HA -0.223 4.117 4.340 -0.000 0.000 0.214 110 L C 1.975 179.002 176.870 0.262 0.000 1.076 110 L CA 1.832 56.784 54.840 0.187 0.000 0.758 110 L CB -0.365 41.741 42.059 0.079 0.000 0.890 110 L HN 0.672 nan 8.230 nan 0.000 0.433 111 E N -1.613 118.721 120.200 0.224 0.000 2.338 111 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 111 E C 2.089 178.893 176.600 0.339 0.000 1.007 111 E CA 1.018 57.571 56.400 0.255 0.000 0.849 111 E CB -0.299 29.466 29.700 0.108 0.000 0.774 111 E HN 0.607 nan 8.360 nan 0.000 0.506 112 C N -0.300 119.190 119.300 0.316 0.000 2.594 112 C HA 0.193 4.653 4.460 -0.000 0.000 0.265 112 C C 0.949 176.061 174.990 0.204 0.000 1.351 112 C CA -0.627 58.556 59.018 0.274 0.000 1.744 112 C CB -1.171 26.789 27.740 0.368 0.000 1.890 112 C HN 0.289 nan 8.230 nan 0.000 0.551 113 F N 4.551 124.552 119.950 0.086 0.000 2.651 113 F HA 0.266 4.793 4.527 -0.000 0.000 0.347 113 F C 0.724 176.520 175.800 -0.007 0.000 1.284 113 F CA 0.091 58.035 58.000 -0.092 0.000 1.175 113 F CB -0.793 38.145 39.000 -0.102 0.000 1.542 113 F HN 0.295 nan 8.300 nan 0.000 0.661 114 K N 2.994 123.178 120.400 -0.361 0.000 2.536 114 K HA 0.444 4.764 4.320 -0.000 0.000 0.269 114 K C -1.425 174.968 176.600 -0.344 0.000 0.965 114 K CA -1.086 54.927 56.287 -0.457 0.000 0.860 114 K CB 0.931 32.985 32.500 -0.744 0.000 1.423 114 K HN 0.204 nan 8.250 nan 0.000 0.438 115 C N 1.832 120.899 119.300 -0.389 0.000 2.648 115 C HA 0.379 4.839 4.460 -0.000 0.000 0.415 115 C C 1.895 176.729 174.990 -0.260 0.000 1.366 115 C CA 0.378 59.233 59.018 -0.270 0.000 1.756 115 C CB -0.767 26.801 27.740 -0.286 0.000 2.549 115 C HN 0.916 nan 8.230 nan 0.000 0.597 116 A N 4.903 127.548 122.820 -0.290 0.000 1.978 116 A HA 0.065 4.385 4.320 -0.000 0.000 0.220 116 A C 2.199 179.726 177.584 -0.095 0.000 1.170 116 A CA 2.271 54.181 52.037 -0.211 0.000 0.636 116 A CB -0.692 18.101 19.000 -0.345 0.000 0.810 116 A HN 1.322 nan 8.150 nan 0.000 0.448 117 A N -0.498 122.230 122.820 -0.153 0.000 1.832 117 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 117 A C 2.352 179.928 177.584 -0.013 0.000 1.242 117 A CA 1.550 53.604 52.037 0.029 0.000 0.603 117 A CB -1.325 17.712 19.000 0.062 0.000 0.902 117 A HN 1.196 nan 8.150 nan 0.000 0.455 118 C N -2.334 116.922 119.300 -0.073 0.000 2.562 118 C HA 0.262 4.722 4.460 -0.000 0.000 0.266 118 C C 0.923 175.839 174.990 -0.124 0.000 1.382 118 C CA 0.477 59.444 59.018 -0.085 0.000 1.742 118 C CB -0.722 26.962 27.740 -0.094 0.000 1.812 118 C HN 0.641 nan 8.230 nan 0.000 0.559 119 Q N 0.292 119.991 119.800 -0.167 0.000 2.452 119 Q HA -0.267 4.073 4.340 -0.000 0.000 0.248 119 Q C 0.186 176.003 176.000 -0.304 0.000 0.874 119 Q CA 2.007 57.685 55.803 -0.208 0.000 1.208 119 Q CB -1.903 26.764 28.738 -0.118 0.000 1.569 119 Q HN 0.991 nan 8.270 nan 0.000 0.579 120 K N 1.167 121.354 120.400 -0.355 0.000 2.270 120 K HA 0.207 4.527 4.320 -0.000 0.000 0.276 120 K C -0.290 175.910 176.600 -0.667 0.000 1.023 120 K CA -0.286 55.758 56.287 -0.405 0.000 0.955 120 K CB 0.661 32.938 32.500 -0.373 0.000 0.975 120 K HN 0.055 nan 8.250 nan 0.000 0.471 121 H N 2.662 121.512 119.070 -0.366 0.000 2.482 121 H HA 0.206 4.762 4.556 0.000 0.000 0.344 121 H C -0.294 174.810 175.328 -0.373 0.000 1.151 121 H CA -0.138 55.739 56.048 -0.285 0.000 1.300 121 H CB 0.659 30.375 29.762 -0.077 0.000 1.494 121 H HN 0.449 nan 8.280 nan 0.000 0.542 122 F N -0.232 119.797 119.950 0.132 0.000 2.410 122 F HA 0.309 4.836 4.527 0.000 0.000 0.324 122 F C 0.532 176.385 175.800 0.088 0.000 1.093 122 F CA -0.364 57.692 58.000 0.093 0.000 1.028 122 F CB 0.945 40.017 39.000 0.120 0.000 1.309 122 F HN 0.290 nan 8.300 nan 0.000 0.499 123 C N 0.643 120.116 119.300 0.288 0.000 2.614 123 C HA 0.559 5.019 4.460 -0.000 0.000 0.320 123 C C -0.225 174.853 174.990 0.146 0.000 1.200 123 C CA -1.122 57.992 59.018 0.161 0.000 1.700 123 C CB 1.654 29.460 27.740 0.110 0.000 2.275 123 C HN 0.478 nan 8.230 nan 0.000 0.492 124 V N 3.029 122.993 119.914 0.084 0.000 2.584 124 V HA 0.355 4.475 4.120 -0.000 0.000 0.303 124 V C 1.396 177.532 176.094 0.070 0.000 1.035 124 V CA 2.603 64.938 62.300 0.058 0.000 1.172 124 V CB 0.245 32.086 31.823 0.030 0.000 0.896 124 V HN 1.372 nan 8.190 nan 0.000 0.486 125 G N 3.925 112.768 108.800 0.073 0.000 2.234 125 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.235 125 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.235 125 G C 0.026 174.985 174.900 0.099 0.000 0.997 125 G CA 0.054 45.197 45.100 0.071 0.000 0.623 125 G HN 0.668 nan 8.290 nan 0.000 0.514 126 D N 0.887 121.375 120.400 0.147 0.000 2.400 126 D HA 0.450 5.090 4.640 -0.000 0.000 0.238 126 D C 1.011 177.429 176.300 0.197 0.000 1.157 126 D CA 0.311 54.432 54.000 0.202 0.000 0.889 126 D CB 0.390 41.404 40.800 0.355 0.000 1.199 126 D HN 0.424 nan 8.370 nan 0.000 0.436 127 R N 1.221 121.829 120.500 0.180 0.000 2.445 127 R HA 0.465 4.805 4.340 -0.000 0.000 0.308 127 R C -0.717 175.674 176.300 0.152 0.000 0.961 127 R CA -0.837 55.328 56.100 0.109 0.000 0.862 127 R CB 1.280 31.601 30.300 0.035 0.000 1.144 127 R HN 0.515 nan 8.270 nan 0.000 0.447 128 Y N 0.167 120.392 120.300 -0.125 0.000 2.615 128 Y HA 0.694 5.244 4.550 0.000 0.000 0.341 128 Y C -1.574 174.238 175.900 -0.147 0.000 1.089 128 Y CA -1.649 56.337 58.100 -0.190 0.000 1.049 128 Y CB 1.266 39.394 38.460 -0.554 0.000 1.296 128 Y HN 0.401 nan 8.280 nan 0.000 0.470 129 L N 2.852 123.958 121.223 -0.194 0.000 2.346 129 L HA 0.666 5.006 4.340 -0.000 0.000 0.274 129 L C -1.712 175.083 176.870 -0.125 0.000 1.007 129 L CA -1.010 53.695 54.840 -0.224 0.000 0.818 129 L CB 1.832 43.828 42.059 -0.106 0.000 1.284 129 L HN 0.812 nan 8.230 nan 0.000 0.424 130 L N 5.925 127.082 121.223 -0.111 0.000 2.277 130 L HA 0.608 4.948 4.340 -0.000 0.000 0.284 130 L C -1.227 175.655 176.870 0.020 0.000 1.028 130 L CA 0.114 54.960 54.840 0.010 0.000 0.835 130 L CB 0.586 42.691 42.059 0.078 0.000 1.215 130 L HN 0.567 nan 8.230 nan 0.000 0.425 131 I N 6.022 126.612 120.570 0.034 0.000 2.354 131 I HA 0.516 4.686 4.170 -0.000 0.000 0.286 131 I C 0.458 176.646 176.117 0.119 0.000 1.007 131 I CA -0.410 60.945 61.300 0.092 0.000 1.167 131 I CB 0.793 38.897 38.000 0.173 0.000 1.320 131 I HN 0.683 nan 8.210 nan 0.000 0.458 132 N N 3.712 122.476 118.700 0.106 0.000 1.347 132 N HA -0.289 4.451 4.740 -0.000 0.000 0.148 132 N C 0.974 176.557 175.510 0.121 0.000 0.780 132 N CA 1.856 54.969 53.050 0.105 0.000 1.015 132 N CB -1.051 37.509 38.487 0.121 0.000 1.262 132 N HN 0.746 nan 8.380 nan 0.000 0.496 133 S N 0.423 116.206 115.700 0.138 0.000 2.593 133 S HA 0.242 4.712 4.470 -0.000 0.000 0.236 133 S C -0.456 174.279 174.600 0.225 0.000 0.991 133 S CA -0.407 57.909 58.200 0.193 0.000 0.963 133 S CB 0.301 63.578 63.200 0.127 0.000 0.865 133 S HN 0.366 nan 8.310 nan 0.000 0.488 134 D N 1.901 122.373 120.400 0.121 0.000 2.210 134 D HA 0.400 5.040 4.640 -0.000 0.000 0.249 134 D C -0.593 175.622 176.300 -0.141 0.000 1.078 134 D CA -0.163 53.831 54.000 -0.011 0.000 0.875 134 D CB 1.551 42.327 40.800 -0.040 0.000 1.175 134 D HN 0.286 nan 8.370 nan 0.000 0.440 135 I N 2.165 122.575 120.570 -0.266 0.000 2.328 135 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 135 I C -0.384 175.521 176.117 -0.354 0.000 1.012 135 I CA -0.542 60.551 61.300 -0.344 0.000 1.195 135 I CB 1.458 39.029 38.000 -0.715 0.000 1.350 135 I HN -0.071 nan 8.210 nan 0.000 0.464 136 V N 5.907 125.635 119.914 -0.311 0.000 2.444 136 V HA 0.258 4.378 4.120 -0.000 0.000 0.294 136 V C 0.200 176.252 176.094 -0.071 0.000 1.022 136 V CA -0.980 61.103 62.300 -0.361 0.000 0.850 136 V CB 1.601 33.005 31.823 -0.699 0.000 0.992 136 V HN 0.957 nan 8.190 nan 0.000 0.426 137 C N 2.963 122.304 119.300 0.068 0.000 2.703 137 C HA 0.221 4.681 4.460 -0.000 0.000 0.411 137 C C 1.891 176.940 174.990 0.098 0.000 1.290 137 C CA 0.118 59.270 59.018 0.225 0.000 2.054 137 C CB 0.209 28.068 27.740 0.198 0.000 2.732 137 C HN 1.094 nan 8.230 nan 0.000 0.650 138 E N 0.850 121.120 120.200 0.117 0.000 2.065 138 E HA -0.301 4.049 4.350 -0.000 0.000 0.201 138 E C 2.167 178.810 176.600 0.072 0.000 1.016 138 E CA 2.444 58.888 56.400 0.073 0.000 0.818 138 E CB -0.200 29.542 29.700 0.071 0.000 0.749 138 E HN 0.906 nan 8.360 nan 0.000 0.453 139 Q N -0.168 119.674 119.800 0.070 0.000 2.152 139 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 139 Q C 1.716 177.770 176.000 0.089 0.000 0.985 139 Q CA 1.734 57.577 55.803 0.067 0.000 0.863 139 Q CB 0.033 28.799 28.738 0.047 0.000 0.904 139 Q HN 0.307 nan 8.270 nan 0.000 0.422 140 D N -0.144 120.301 120.400 0.075 0.000 2.289 140 D HA -0.003 4.637 4.640 -0.000 0.000 0.207 140 D C 1.716 178.101 176.300 0.142 0.000 0.966 140 D CA 0.321 54.375 54.000 0.090 0.000 0.868 140 D CB 0.012 40.829 40.800 0.029 0.000 0.943 140 D HN 0.243 nan 8.370 nan 0.000 0.514 141 I N 0.602 121.246 120.570 0.122 0.000 2.113 141 I HA -0.394 3.776 4.170 -0.000 0.000 0.242 141 I C 2.320 178.577 176.117 0.233 0.000 1.057 141 I CA 1.428 62.827 61.300 0.165 0.000 1.314 141 I CB -0.465 37.605 38.000 0.116 0.000 1.022 141 I HN 0.040 nan 8.210 nan 0.000 0.408 142 Y N 1.492 121.857 120.300 0.109 0.000 2.036 142 Y HA -0.323 4.227 4.550 0.000 0.000 0.273 142 Y C 2.678 178.640 175.900 0.103 0.000 1.135 142 Y CA 2.203 60.356 58.100 0.090 0.000 1.106 142 Y CB -0.640 37.855 38.460 0.057 0.000 0.976 142 Y HN 0.145 nan 8.280 nan 0.000 0.483 143 E N -1.075 119.066 120.200 -0.099 0.000 2.118 143 E HA -0.303 4.047 4.350 -0.000 0.000 0.195 143 E C 2.083 178.644 176.600 -0.065 0.000 0.992 143 E CA 1.509 57.811 56.400 -0.163 0.000 0.804 143 E CB -0.639 29.074 29.700 0.021 0.000 0.741 143 E HN 0.664 nan 8.360 nan 0.000 0.458 144 W N 0.931 122.164 121.300 -0.111 0.000 2.381 144 W HA -0.139 4.521 4.660 -0.000 0.000 0.301 144 W C 2.234 178.698 176.519 -0.092 0.000 1.205 144 W CA 2.157 59.456 57.345 -0.077 0.000 1.285 144 W CB -0.409 29.030 29.460 -0.035 0.000 1.133 144 W HN -0.027 nan 8.180 nan 0.000 0.521 145 T N 0.249 114.835 114.554 0.055 0.000 2.857 145 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 145 T C 1.772 176.343 174.700 -0.215 0.000 1.048 145 T CA 1.532 63.581 62.100 -0.084 0.000 1.139 145 T CB -0.306 68.609 68.868 0.079 0.000 0.874 145 T HN 0.112 nan 8.240 nan 0.000 0.455 146 K N 0.624 120.851 120.400 -0.289 0.000 2.009 146 K HA -0.065 4.255 4.320 -0.000 0.000 0.210 146 K C 2.162 178.617 176.600 -0.242 0.000 1.049 146 K CA 1.315 57.410 56.287 -0.319 0.000 0.929 146 K CB -0.275 31.914 32.500 -0.518 0.000 0.714 146 K HN 0.296 nan 8.250 nan 0.000 0.440 147 I N 1.056 121.473 120.570 -0.256 0.000 2.094 147 I HA -0.304 3.866 4.170 -0.000 0.000 0.234 147 I C 2.097 178.032 176.117 -0.304 0.000 1.063 147 I CA 1.221 62.378 61.300 -0.239 0.000 1.328 147 I CB -0.328 37.547 38.000 -0.209 0.000 1.058 147 I HN 0.244 nan 8.210 nan 0.000 0.400 148 N N 0.349 118.750 118.700 -0.498 0.000 2.178 148 N HA 0.142 4.882 4.740 -0.000 0.000 0.189 148 N C 0.891 176.136 175.510 -0.443 0.000 1.048 148 N CA 1.341 54.044 53.050 -0.578 0.000 0.855 148 N CB -0.199 37.667 38.487 -1.035 0.000 1.028 148 N HN 0.460 nan 8.380 nan 0.000 0.441 149 G N 0.000 108.508 108.800 -0.486 0.000 5.446 149 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 149 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 149 G CA 0.000 44.949 45.100 -0.252 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925