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 3cjx_1_H DATA FIRST_RESID 11 DATA SEQUENCE EKLLTVDTTA HPFLKALGGH EGTDIFPLFX DPYNGLXVXR ASFAPGLTLP DATA SEQUENCE LHFHTGTVHX YTISGCWYYT EYPGQKQTAG CYLYEPGGSI HQFNTPRDNE DATA SEQUENCE GQTEVIFXLS GCNVNFTQDG TYLGLSDAGV IKNWVDRAIR EQDNGLRYIA DATA SEQUENCE AAVPTYAA 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.602 176.600 0.004 0.000 1.382 11 E CA 0.000 56.402 56.400 0.003 0.000 0.976 11 E CB 0.000 29.702 29.700 0.004 0.000 0.812 12 K N 0.184 120.587 120.400 0.005 0.000 2.444 12 K HA 0.531 4.851 4.320 0.000 0.000 0.252 12 K C -0.614 175.992 176.600 0.009 0.000 0.993 12 K CA -0.883 55.408 56.287 0.007 0.000 0.847 12 K CB 1.590 34.094 32.500 0.007 0.000 1.340 12 K HN 0.478 nan 8.250 nan 0.000 0.446 13 L N 1.647 122.876 121.223 0.010 0.000 2.456 13 L HA 0.309 4.649 4.340 0.000 0.000 0.272 13 L C 0.261 177.142 176.870 0.019 0.000 1.189 13 L CA -0.300 54.547 54.840 0.012 0.000 0.846 13 L CB 0.181 42.246 42.059 0.009 0.000 1.111 13 L HN 0.443 nan 8.230 nan 0.000 0.475 14 L N 3.189 124.429 121.223 0.027 0.000 2.387 14 L HA 0.182 4.522 4.340 0.000 0.000 0.267 14 L C 0.344 177.240 176.870 0.045 0.000 1.197 14 L CA 0.158 55.023 54.840 0.041 0.000 1.070 14 L CB 0.135 42.232 42.059 0.063 0.000 1.349 14 L HN 0.577 nan 8.230 nan 0.000 0.422 15 T N 1.826 116.402 114.554 0.037 0.000 2.885 15 T HA 0.688 5.038 4.350 0.000 0.000 0.285 15 T C -0.676 174.051 174.700 0.045 0.000 1.019 15 T CA -0.410 61.709 62.100 0.033 0.000 1.010 15 T CB 1.770 70.650 68.868 0.019 0.000 1.022 15 T HN 0.076 nan 8.240 nan 0.000 0.466 16 V N 4.341 124.277 119.914 0.036 0.000 2.623 16 V HA 0.431 4.551 4.120 0.000 0.000 0.304 16 V C -0.948 175.126 176.094 -0.034 0.000 1.054 16 V CA -0.914 61.414 62.300 0.046 0.000 0.882 16 V CB 1.981 33.854 31.823 0.083 0.000 1.002 16 V HN 0.924 nan 8.190 nan 0.000 0.424 17 D N 3.030 123.420 120.400 -0.017 0.000 2.412 17 D HA 0.208 4.848 4.640 0.000 0.000 0.224 17 D C 1.335 177.498 176.300 -0.228 0.000 1.093 17 D CA 0.048 54.001 54.000 -0.079 0.000 0.850 17 D CB 1.930 42.729 40.800 -0.001 0.000 1.046 17 D HN 0.696 nan 8.370 nan 0.000 0.507 18 T N -0.402 113.859 114.554 -0.490 0.000 3.051 18 T HA -0.153 4.197 4.350 0.000 0.000 0.269 18 T C 1.515 176.108 174.700 -0.179 0.000 1.127 18 T CA 1.410 62.962 62.100 -0.914 0.000 1.107 18 T CB -0.331 68.025 68.868 -0.854 0.000 0.898 18 T HN 0.382 nan 8.240 nan 0.000 0.517 19 T N -1.893 112.640 114.554 -0.036 0.000 3.107 19 T HA 0.565 4.916 4.350 0.000 0.000 0.249 19 T C 1.856 176.588 174.700 0.053 0.000 1.096 19 T CA 0.213 62.352 62.100 0.065 0.000 1.012 19 T CB -0.139 68.749 68.868 0.033 0.000 0.977 19 T HN 0.427 nan 8.240 nan 0.000 0.527 20 A N 0.796 123.637 122.820 0.034 0.000 2.195 20 A HA 0.300 4.620 4.320 0.000 0.000 0.210 20 A C 0.614 177.947 177.584 -0.419 0.000 1.165 20 A CA -0.007 51.949 52.037 -0.134 0.000 0.806 20 A CB -0.137 18.794 19.000 -0.114 0.000 0.847 20 A HN 0.701 nan 8.150 nan 0.000 0.482 21 H N -1.319 117.911 119.070 0.267 0.000 3.016 21 H HA 0.346 4.902 4.556 0.000 0.000 0.362 21 H C -2.974 172.555 175.328 0.334 0.000 1.233 21 H CA -1.667 54.532 56.048 0.252 0.000 1.124 21 H CB 1.477 31.368 29.762 0.215 0.000 1.850 21 H HN 0.055 nan 8.280 nan 0.000 0.549 22 P HA 0.136 nan 4.420 nan 0.000 0.274 22 P C -0.259 177.255 177.300 0.356 0.000 1.246 22 P CA -0.335 62.967 63.100 0.336 0.000 0.795 22 P CB 0.642 32.458 31.700 0.193 0.000 1.006 23 F N -0.144 119.888 119.950 0.137 0.000 2.450 23 F HA 0.132 4.659 4.527 0.000 0.000 0.339 23 F C 1.168 176.958 175.800 -0.017 0.000 1.146 23 F CA -0.123 57.920 58.000 0.072 0.000 1.267 23 F CB -0.243 38.818 39.000 0.103 0.000 1.178 23 F HN 0.045 nan 8.300 nan 0.000 0.585 24 L N 4.122 125.373 121.223 0.046 0.000 2.410 24 L HA 0.138 4.478 4.340 0.000 0.000 0.273 24 L C 0.148 177.153 176.870 0.226 0.000 1.152 24 L CA -0.467 54.428 54.840 0.092 0.000 0.855 24 L CB 0.125 42.248 42.059 0.107 0.000 1.129 24 L HN 0.357 nan 8.230 nan 0.000 0.463 25 K N 3.086 123.612 120.400 0.210 0.000 2.172 25 K HA 0.466 4.786 4.320 0.000 0.000 0.276 25 K C 0.285 177.042 176.600 0.262 0.000 1.013 25 K CA -0.313 56.088 56.287 0.189 0.000 0.913 25 K CB 1.550 34.122 32.500 0.120 0.000 1.055 25 K HN 0.741 nan 8.250 nan 0.000 0.461 26 A N 1.998 124.907 122.820 0.147 0.000 2.360 26 A HA -0.182 4.139 4.320 0.000 0.000 0.289 26 A C 0.009 177.605 177.584 0.021 0.000 1.437 26 A CA -0.050 52.050 52.037 0.105 0.000 0.734 26 A CB -1.927 17.157 19.000 0.139 0.000 1.145 26 A HN 0.593 nan 8.150 nan 0.000 0.374 27 L N 0.953 121.956 121.223 -0.367 0.000 2.578 27 L HA 0.440 4.780 4.340 0.000 0.000 0.279 27 L C 1.481 177.810 176.870 -0.902 0.000 1.227 27 L CA 2.044 56.182 54.840 -1.171 0.000 0.900 27 L CB 0.135 41.690 42.059 -0.840 0.000 1.144 27 L HN 2.115 nan 8.230 nan 0.000 0.496 28 G N 3.470 111.518 108.800 -1.254 0.000 2.379 28 G HA2 -0.087 3.873 3.960 0.000 0.000 0.297 28 G HA3 -0.087 3.873 3.960 0.000 0.000 0.297 28 G C 1.103 175.731 174.900 -0.453 0.000 1.004 28 G CA 0.863 45.561 45.100 -0.669 0.000 0.921 28 G HN 2.179 nan 8.290 nan 0.000 0.511 29 G N -1.821 106.922 108.800 -0.094 0.000 2.168 29 G HA2 -0.323 3.637 3.960 0.000 0.000 0.263 29 G HA3 -0.323 3.637 3.960 0.000 0.000 0.263 29 G C 0.199 175.126 174.900 0.045 0.000 0.977 29 G CA 0.926 46.033 45.100 0.013 0.000 0.659 29 G HN 1.299 nan 8.290 nan 0.000 0.533 30 H N 1.246 120.311 119.070 -0.008 0.000 2.846 30 H HA 0.359 4.915 4.556 0.000 0.000 0.278 30 H C 0.189 175.523 175.328 0.010 0.000 1.117 30 H CA -1.061 54.983 56.048 -0.006 0.000 1.406 30 H CB 0.665 30.411 29.762 -0.028 0.000 1.445 30 H HN 0.149 nan 8.280 nan 0.000 0.469 31 E N 1.866 122.155 120.200 0.149 0.000 2.452 31 E HA -0.040 4.310 4.350 0.000 0.000 0.261 31 E C 1.333 177.989 176.600 0.093 0.000 0.987 31 E CA 1.048 57.508 56.400 0.100 0.000 0.926 31 E CB 0.970 30.718 29.700 0.080 0.000 0.934 31 E HN 1.076 nan 8.360 nan 0.000 0.452 32 G N 3.120 111.964 108.800 0.073 0.000 2.258 32 G HA2 -0.256 3.704 3.960 0.000 0.000 0.233 32 G HA3 -0.256 3.704 3.960 0.000 0.000 0.233 32 G C 0.473 175.398 174.900 0.042 0.000 1.006 32 G CA 0.318 45.462 45.100 0.074 0.000 0.620 32 G HN 0.490 nan 8.290 nan 0.000 0.511 33 T N 2.770 117.334 114.554 0.016 0.000 2.832 33 T HA 0.548 4.898 4.350 0.000 0.000 0.313 33 T C -0.985 173.617 174.700 -0.163 0.000 1.035 33 T CA -0.243 61.775 62.100 -0.137 0.000 0.950 33 T CB 1.242 70.087 68.868 -0.038 0.000 0.984 33 T HN 0.276 nan 8.240 nan 0.000 0.486 34 D N 3.087 123.368 120.400 -0.197 0.000 2.252 34 D HA 0.632 5.272 4.640 0.000 0.000 0.245 34 D C 0.177 176.521 176.300 0.072 0.000 1.009 34 D CA -0.492 53.503 54.000 -0.007 0.000 0.870 34 D CB 1.865 42.703 40.800 0.064 0.000 1.251 34 D HN 0.549 nan 8.370 nan 0.000 0.460 35 I N -2.438 118.228 120.570 0.161 0.000 2.865 35 I HA 0.647 4.817 4.170 0.000 0.000 0.302 35 I C -1.514 174.508 176.117 -0.159 0.000 1.140 35 I CA -1.100 60.247 61.300 0.079 0.000 1.021 35 I CB 2.518 40.478 38.000 -0.066 0.000 1.233 35 I HN 0.068 nan 8.210 nan 0.000 0.427 36 F N 6.111 125.713 119.950 -0.581 0.000 2.496 36 F HA 0.636 5.163 4.527 0.000 0.000 0.341 36 F C -2.521 173.036 175.800 -0.406 0.000 1.134 36 F CA -2.595 54.970 58.000 -0.725 0.000 0.968 36 F CB 1.803 40.007 39.000 -1.327 0.000 1.205 36 F HN 0.304 nan 8.300 nan 0.000 0.436 37 P HA 0.206 nan 4.420 nan 0.000 0.275 37 P C -0.073 177.285 177.300 0.097 0.000 1.227 37 P CA 0.013 63.028 63.100 -0.142 0.000 0.781 37 P CB 1.978 33.368 31.700 -0.515 0.000 0.906 38 L N 1.405 122.673 121.223 0.076 0.000 2.588 38 L HA 0.387 4.727 4.340 0.000 0.000 0.194 38 L C 0.899 177.939 176.870 0.283 0.000 1.070 38 L CA 0.426 55.365 54.840 0.165 0.000 0.852 38 L CB -0.025 42.079 42.059 0.075 0.000 1.199 38 L HN 0.311 nan 8.230 nan 0.000 0.486 42 P HA -0.043 nan 4.420 nan 0.000 0.222 42 P C 0.893 177.867 177.300 -0.544 0.000 1.147 42 P CA 0.912 63.689 63.100 -0.538 0.000 0.790 42 P CB 0.081 31.276 31.700 -0.841 0.000 0.780 43 Y N -1.282 119.030 120.300 0.020 0.000 2.347 43 Y HA 0.079 4.629 4.550 0.000 0.000 0.294 43 Y C 2.115 178.039 175.900 0.039 0.000 1.117 43 Y CA 0.639 58.751 58.100 0.021 0.000 1.184 43 Y CB -1.163 37.301 38.460 0.007 0.000 1.047 43 Y HN -0.033 nan 8.280 nan 0.000 0.546 44 N N -0.388 118.402 118.700 0.150 0.000 2.424 44 N HA 0.073 4.813 4.740 0.000 0.000 0.178 44 N C 0.860 176.426 175.510 0.093 0.000 1.060 44 N CA 1.108 54.233 53.050 0.127 0.000 0.901 44 N CB 0.270 38.848 38.487 0.150 0.000 0.979 44 N HN 0.380 nan 8.380 nan 0.000 0.451 45 G N 1.515 110.347 108.800 0.053 0.000 2.546 45 G HA2 -0.186 3.774 3.960 0.000 0.000 0.285 45 G HA3 -0.186 3.774 3.960 0.000 0.000 0.285 45 G C -0.675 174.277 174.900 0.087 0.000 1.105 45 G CA 0.257 45.382 45.100 0.042 0.000 1.189 45 G HN 0.327 nan 8.290 nan 0.000 0.534 51 A N 1.721 124.686 122.820 0.243 0.000 2.475 51 A HA 0.790 5.110 4.320 0.000 0.000 0.301 51 A C -1.332 176.232 177.584 -0.033 0.000 1.059 51 A CA -0.422 51.669 52.037 0.090 0.000 0.710 51 A CB 2.294 21.256 19.000 -0.063 0.000 1.288 51 A HN 0.558 nan 8.150 nan 0.000 0.408 52 S N 0.801 116.304 115.700 -0.328 0.000 2.756 52 S HA 0.735 5.205 4.470 0.000 0.000 0.303 52 S C -1.538 172.802 174.600 -0.433 0.000 1.135 52 S CA -0.334 57.686 58.200 -0.301 0.000 1.066 52 S CB -0.136 62.809 63.200 -0.424 0.000 1.008 52 S HN 0.437 nan 8.310 nan 0.000 0.482 53 F N 2.872 122.841 119.950 0.032 0.000 2.469 53 F HA 0.722 5.249 4.527 0.000 0.000 0.332 53 F C 0.754 176.593 175.800 0.064 0.000 1.103 53 F CA -0.801 57.234 58.000 0.059 0.000 0.979 53 F CB 1.571 40.656 39.000 0.142 0.000 1.137 53 F HN 0.649 nan 8.300 nan 0.000 0.463 54 A N 3.561 126.510 122.820 0.215 0.000 2.296 54 A HA 0.683 5.003 4.320 0.000 0.000 0.264 54 A C -2.514 175.164 177.584 0.157 0.000 1.097 54 A CA -1.599 50.522 52.037 0.141 0.000 0.811 54 A CB -0.164 18.892 19.000 0.094 0.000 1.072 54 A HN 0.461 nan 8.150 nan 0.000 0.495 55 P HA 0.325 nan 4.420 nan 0.000 0.272 55 P C 0.670 178.018 177.300 0.080 0.000 1.223 55 P CA 1.512 64.666 63.100 0.091 0.000 0.784 55 P CB 0.507 32.246 31.700 0.066 0.000 0.923 56 G N 0.541 109.381 108.800 0.067 0.000 2.198 56 G HA2 -0.221 3.739 3.960 0.000 0.000 0.257 56 G HA3 -0.221 3.739 3.960 0.000 0.000 0.257 56 G C -0.343 174.585 174.900 0.046 0.000 1.042 56 G CA -0.240 44.891 45.100 0.051 0.000 0.791 56 G HN 0.396 nan 8.290 nan 0.000 0.502 57 L N -0.248 121.009 121.223 0.056 0.000 2.334 57 L HA 0.764 5.104 4.340 0.000 0.000 0.275 57 L C 0.229 177.103 176.870 0.007 0.000 1.036 57 L CA -0.720 54.156 54.840 0.059 0.000 0.807 57 L CB 2.164 44.310 42.059 0.144 0.000 1.231 57 L HN 0.084 nan 8.230 nan 0.000 0.438 58 T N 3.069 117.618 114.554 -0.008 0.000 3.008 58 T HA 0.455 4.805 4.350 0.000 0.000 0.328 58 T C -0.105 174.563 174.700 -0.053 0.000 1.020 58 T CA -0.471 61.603 62.100 -0.044 0.000 1.043 58 T CB 0.745 69.583 68.868 -0.051 0.000 1.010 58 T HN 0.268 nan 8.240 nan 0.000 0.466 59 L N 3.703 124.910 121.223 -0.026 0.000 2.479 59 L HA 0.464 4.804 4.340 0.000 0.000 0.248 59 L C -1.853 174.907 176.870 -0.183 0.000 1.205 59 L CA -2.200 52.578 54.840 -0.103 0.000 0.817 59 L CB 0.273 42.300 42.059 -0.054 0.000 1.162 59 L HN 0.317 nan 8.230 nan 0.000 0.486 60 P HA 0.173 nan 4.420 nan 0.000 0.276 60 P C -0.937 176.117 177.300 -0.412 0.000 1.261 60 P CA -0.556 62.386 63.100 -0.262 0.000 0.800 60 P CB 0.410 32.026 31.700 -0.141 0.000 1.066 61 L N 2.169 123.288 121.223 -0.173 0.000 2.462 61 L HA 0.111 4.451 4.340 0.000 0.000 0.272 61 L C 0.447 177.318 176.870 0.000 0.000 1.166 61 L CA 0.411 55.204 54.840 -0.080 0.000 0.880 61 L CB -0.489 41.608 42.059 0.064 0.000 1.142 61 L HN 0.361 nan 8.230 nan 0.000 0.473 62 H N 3.699 122.741 119.070 -0.047 0.000 2.589 62 H HA 0.258 4.814 4.556 0.000 0.000 0.335 62 H C -0.931 174.356 175.328 -0.069 0.000 1.019 62 H CA -0.938 55.065 56.048 -0.077 0.000 1.213 62 H CB 1.619 31.253 29.762 -0.214 0.000 1.472 62 H HN 0.393 nan 8.280 nan 0.000 0.508 63 F N 4.996 125.034 119.950 0.147 0.000 2.404 63 F HA 0.213 4.740 4.527 0.000 0.000 0.358 63 F C 0.189 176.025 175.800 0.060 0.000 1.120 63 F CA -0.661 57.401 58.000 0.103 0.000 1.144 63 F CB 0.248 39.403 39.000 0.258 0.000 1.133 63 F HN 0.590 nan 8.300 nan 0.000 0.495 64 H N 1.879 120.683 119.070 -0.443 0.000 2.541 64 H HA 0.288 4.845 4.556 0.000 0.000 0.316 64 H C 0.936 176.089 175.328 -0.291 0.000 1.043 64 H CA -0.253 55.649 56.048 -0.242 0.000 1.232 64 H CB 1.142 30.802 29.762 -0.170 0.000 1.406 64 H HN 0.603 nan 8.280 nan 0.000 0.469 65 T N 0.659 115.168 114.554 -0.075 0.000 2.788 65 T HA 0.041 4.391 4.350 0.000 0.000 0.268 65 T C 1.087 175.750 174.700 -0.062 0.000 1.044 65 T CA 0.601 62.697 62.100 -0.007 0.000 1.139 65 T CB -0.315 68.641 68.868 0.147 0.000 0.867 65 T HN 0.734 nan 8.240 nan 0.000 0.454 66 G N 0.925 109.728 108.800 0.007 0.000 2.932 66 G HA2 0.535 4.495 3.960 0.000 0.000 0.283 66 G HA3 0.535 4.495 3.960 0.000 0.000 0.283 66 G C -0.337 174.623 174.900 0.100 0.000 1.336 66 G CA -0.360 44.770 45.100 0.051 0.000 1.056 66 G HN 0.490 nan 8.290 nan 0.000 0.522 67 T N -2.194 112.409 114.554 0.081 0.000 2.918 67 T HA 0.469 4.819 4.350 0.000 0.000 0.302 67 T C -0.224 174.493 174.700 0.028 0.000 1.045 67 T CA -0.360 61.743 62.100 0.005 0.000 1.114 67 T CB 1.351 70.244 68.868 0.042 0.000 0.965 67 T HN 0.451 nan 8.240 nan 0.000 0.540 68 V N 3.690 123.520 119.914 -0.140 0.000 2.531 68 V HA 0.443 4.563 4.120 0.000 0.000 0.301 68 V C -0.184 175.805 176.094 -0.176 0.000 1.034 68 V CA -0.896 61.350 62.300 -0.090 0.000 0.865 68 V CB 1.434 33.127 31.823 -0.216 0.000 0.995 68 V HN 0.946 nan 8.190 nan 0.000 0.424 72 T N 7.236 121.697 114.554 -0.155 0.000 2.743 72 T HA 0.392 4.742 4.350 0.000 0.000 0.293 72 T C 1.310 175.851 174.700 -0.265 0.000 0.945 72 T CA -0.221 61.874 62.100 -0.009 0.000 1.030 72 T CB 0.843 69.773 68.868 0.103 0.000 0.912 72 T HN 0.647 nan 8.240 nan 0.000 0.483 73 I N 1.325 121.904 120.570 0.015 0.000 2.628 73 I HA 0.065 4.235 4.170 0.000 0.000 0.255 73 I C 0.889 177.042 176.117 0.061 0.000 1.119 73 I CA 0.498 61.843 61.300 0.075 0.000 1.448 73 I CB 0.312 38.428 38.000 0.194 0.000 1.133 73 I HN 0.477 nan 8.210 nan 0.000 0.438 74 S N -1.083 114.671 115.700 0.090 0.000 2.607 74 S HA 0.688 5.158 4.470 0.000 0.000 0.273 74 S C -0.071 174.594 174.600 0.107 0.000 1.148 74 S CA -0.175 58.072 58.200 0.079 0.000 0.833 74 S CB 1.846 65.092 63.200 0.076 0.000 1.130 74 S HN 0.592 nan 8.310 nan 0.000 0.470 75 G N -0.049 108.797 108.800 0.077 0.000 2.525 75 G HA2 -0.092 3.868 3.960 0.000 0.000 0.248 75 G HA3 -0.092 3.868 3.960 0.000 0.000 0.248 75 G C -0.257 174.684 174.900 0.069 0.000 1.238 75 G CA -0.067 45.086 45.100 0.087 0.000 0.926 75 G HN 1.797 nan 8.290 nan 0.000 0.574 76 C N 1.242 120.603 119.300 0.101 0.000 3.046 76 C HA 0.814 5.275 4.460 0.000 0.000 0.388 76 C C -1.214 173.831 174.990 0.092 0.000 1.041 76 C CA 0.422 59.457 59.018 0.029 0.000 1.241 76 C CB 0.407 28.141 27.740 -0.011 0.000 1.638 76 C HN 1.834 nan 8.230 nan 0.000 0.539 77 W N 5.248 126.434 121.300 -0.190 0.000 3.025 77 W HA 0.704 5.364 4.660 0.000 0.000 0.343 77 W C -2.238 174.078 176.519 -0.337 0.000 1.246 77 W CA -0.962 56.132 57.345 -0.418 0.000 1.178 77 W CB 0.894 29.851 29.460 -0.839 0.000 1.463 77 W HN 0.976 nan 8.180 nan 0.000 0.578 78 Y N -0.967 119.115 120.300 -0.364 0.000 2.656 78 Y HA 0.654 5.204 4.550 0.000 0.000 0.334 78 Y C -2.214 173.592 175.900 -0.156 0.000 1.179 78 Y CA -2.213 55.626 58.100 -0.434 0.000 1.050 78 Y CB 0.730 39.015 38.460 -0.291 0.000 1.308 78 Y HN 0.305 nan 8.280 nan 0.000 0.456 79 Y N 1.554 121.930 120.300 0.126 0.000 2.327 79 Y HA 0.308 4.858 4.550 0.000 0.000 0.336 79 Y C 1.649 177.678 175.900 0.215 0.000 1.035 79 Y CA -0.488 57.697 58.100 0.142 0.000 1.165 79 Y CB 1.714 40.332 38.460 0.264 0.000 1.181 79 Y HN 0.922 nan 8.280 nan 0.000 0.494 80 T N 1.596 116.301 114.554 0.252 0.000 2.718 80 T HA -0.270 4.080 4.350 0.000 0.000 0.266 80 T C 1.155 175.953 174.700 0.163 0.000 1.033 80 T CA 2.226 64.454 62.100 0.213 0.000 1.151 80 T CB -0.014 68.912 68.868 0.096 0.000 0.853 80 T HN 0.589 nan 8.240 nan 0.000 0.466 81 E N -0.363 119.907 120.200 0.117 0.000 2.481 81 E HA 0.082 4.432 4.350 0.000 0.000 0.195 81 E C -0.157 176.162 176.600 -0.467 0.000 1.047 81 E CA 0.464 56.762 56.400 -0.170 0.000 0.867 81 E CB 0.061 29.613 29.700 -0.246 0.000 0.858 81 E HN 0.639 nan 8.360 nan 0.000 0.513 82 Y N -0.389 119.993 120.300 0.137 0.000 2.501 82 Y HA 0.231 4.781 4.550 0.000 0.000 0.331 82 Y C -1.801 174.124 175.900 0.041 0.000 0.950 82 Y CA -1.947 56.200 58.100 0.078 0.000 1.120 82 Y CB 1.099 39.613 38.460 0.090 0.000 1.154 82 Y HN 0.031 nan 8.280 nan 0.000 0.630 83 P HA -0.092 nan 4.420 nan 0.000 0.222 83 P C 1.541 178.733 177.300 -0.179 0.000 1.147 83 P CA 1.334 64.360 63.100 -0.123 0.000 0.790 83 P CB 0.354 31.948 31.700 -0.177 0.000 0.780 84 G N -0.204 108.551 108.800 -0.075 0.000 2.650 84 G HA2 -0.138 3.822 3.960 0.000 0.000 0.214 84 G HA3 -0.138 3.822 3.960 0.000 0.000 0.214 84 G C 0.933 175.783 174.900 -0.082 0.000 1.136 84 G CA 0.087 45.139 45.100 -0.080 0.000 0.789 84 G HN 0.366 nan 8.290 nan 0.000 0.536 85 Q N 0.959 120.719 119.800 -0.066 0.000 2.824 85 Q HA 0.405 4.745 4.340 0.000 0.000 0.371 85 Q C 0.201 176.064 176.000 -0.227 0.000 1.071 85 Q CA -0.413 55.320 55.803 -0.116 0.000 1.064 85 Q CB 0.607 29.298 28.738 -0.079 0.000 1.332 85 Q HN 0.321 nan 8.270 nan 0.000 0.445 86 K N 1.363 121.614 120.400 -0.248 0.000 2.436 86 K HA 0.094 4.414 4.320 0.000 0.000 0.275 86 K C 0.051 176.385 176.600 -0.443 0.000 0.999 86 K CA -0.010 56.077 56.287 -0.333 0.000 0.980 86 K CB 0.296 32.643 32.500 -0.255 0.000 0.919 86 K HN 0.224 nan 8.250 nan 0.000 0.484 87 Q N 1.382 120.743 119.800 -0.730 0.000 2.307 87 Q HA 0.484 4.824 4.340 0.000 0.000 0.262 87 Q C 0.023 175.724 176.000 -0.499 0.000 0.961 87 Q CA -0.498 54.850 55.803 -0.758 0.000 0.882 87 Q CB 1.577 29.483 28.738 -1.386 0.000 1.264 87 Q HN 0.963 nan 8.270 nan 0.000 0.446 88 T N -2.611 111.775 114.554 -0.280 0.000 2.804 88 T HA 0.768 5.118 4.350 0.000 0.000 0.290 88 T C -0.254 174.373 174.700 -0.123 0.000 1.099 88 T CA -0.825 61.184 62.100 -0.151 0.000 1.011 88 T CB 1.116 69.912 68.868 -0.120 0.000 1.291 88 T HN 0.552 nan 8.240 nan 0.000 0.523 89 A N -0.265 122.511 122.820 -0.074 0.000 2.591 89 A HA 0.450 4.770 4.320 0.000 0.000 0.244 89 A C 1.671 179.186 177.584 -0.114 0.000 1.031 89 A CA 0.721 52.709 52.037 -0.080 0.000 0.767 89 A CB -1.624 17.365 19.000 -0.018 0.000 0.942 89 A HN 2.508 nan 8.150 nan 0.000 0.514 90 G N 0.960 109.616 108.800 -0.239 0.000 2.157 90 G HA2 -0.230 3.730 3.960 0.000 0.000 0.248 90 G HA3 -0.230 3.730 3.960 0.000 0.000 0.248 90 G C 0.262 175.084 174.900 -0.130 0.000 0.979 90 G CA 0.133 45.149 45.100 -0.140 0.000 0.650 90 G HN 1.205 nan 8.290 nan 0.000 0.529 91 C N 0.458 119.610 119.300 -0.245 0.000 2.369 91 C HA 0.665 5.125 4.460 0.000 0.000 0.358 91 C C 0.263 175.270 174.990 0.030 0.000 1.274 91 C CA -0.864 58.104 59.018 -0.084 0.000 1.935 91 C CB -0.040 27.614 27.740 -0.143 0.000 2.431 91 C HN 0.411 nan 8.230 nan 0.000 0.545 92 Y N 3.476 123.829 120.300 0.088 0.000 2.409 92 Y HA 0.753 5.303 4.550 0.000 0.000 0.339 92 Y C -0.836 175.152 175.900 0.146 0.000 1.033 92 Y CA -1.115 57.114 58.100 0.215 0.000 1.094 92 Y CB 0.896 39.527 38.460 0.285 0.000 1.210 92 Y HN 0.622 nan 8.280 nan 0.000 0.456 93 L N 7.559 128.366 121.223 -0.693 0.000 2.436 93 L HA 0.459 4.799 4.340 0.000 0.000 0.268 93 L C -2.350 174.112 176.870 -0.680 0.000 0.974 93 L CA -0.888 53.644 54.840 -0.514 0.000 0.826 93 L CB 1.522 43.473 42.059 -0.180 0.000 1.291 93 L HN 0.659 nan 8.230 nan 0.000 0.406 94 Y N 3.601 123.590 120.300 -0.518 0.000 2.335 94 Y HA 0.636 5.186 4.550 0.000 0.000 0.338 94 Y C -0.774 175.022 175.900 -0.173 0.000 0.977 94 Y CA -0.320 57.593 58.100 -0.312 0.000 1.114 94 Y CB 1.388 39.804 38.460 -0.073 0.000 1.182 94 Y HN 0.758 nan 8.280 nan 0.000 0.463 95 E N 9.115 128.840 120.200 -0.792 0.000 2.220 95 E HA 0.350 4.700 4.350 0.000 0.000 0.256 95 E C -2.642 173.523 176.600 -0.724 0.000 0.881 95 E CA -2.711 53.372 56.400 -0.529 0.000 0.766 95 E CB 1.627 31.177 29.700 -0.250 0.000 1.187 95 E HN 0.434 nan 8.360 nan 0.000 0.419 96 P HA 0.093 nan 4.420 nan 0.000 0.274 96 P C 0.116 177.287 177.300 -0.216 0.000 1.256 96 P CA -0.280 62.590 63.100 -0.384 0.000 0.795 96 P CB 0.659 32.298 31.700 -0.102 0.000 1.038 97 G N -1.673 107.020 108.800 -0.177 0.000 2.572 97 G HA2 0.399 4.359 3.960 0.000 0.000 0.261 97 G HA3 0.399 4.359 3.960 0.000 0.000 0.261 97 G C 0.734 175.401 174.900 -0.388 0.000 1.197 97 G CA -0.065 44.851 45.100 -0.307 0.000 0.870 97 G HN 0.849 nan 8.290 nan 0.000 0.548 98 G N -1.247 107.173 108.800 -0.634 0.000 2.141 98 G HA2 -0.009 3.951 3.960 0.000 0.000 0.231 98 G HA3 -0.009 3.951 3.960 0.000 0.000 0.231 98 G C 0.510 175.016 174.900 -0.657 0.000 0.984 98 G CA 0.994 45.781 45.100 -0.523 0.000 0.660 98 G HN 1.893 nan 8.290 nan 0.000 0.525 99 S N -0.986 114.203 115.700 -0.852 0.000 2.726 99 S HA 0.842 5.312 4.470 0.000 0.000 0.308 99 S C -0.266 174.017 174.600 -0.529 0.000 1.115 99 S CA -0.555 57.367 58.200 -0.464 0.000 0.965 99 S CB 2.820 65.921 63.200 -0.164 0.000 1.145 99 S HN 1.223 nan 8.310 nan 0.000 0.532 100 I N 2.276 122.757 120.570 -0.149 0.000 2.433 100 I HA 0.521 4.691 4.170 0.000 0.000 0.292 100 I C -0.633 175.459 176.117 -0.042 0.000 1.001 100 I CA -0.577 60.691 61.300 -0.053 0.000 1.119 100 I CB 1.045 39.103 38.000 0.098 0.000 1.289 100 I HN 0.975 nan 8.210 nan 0.000 0.438 101 H N 5.265 124.287 119.070 -0.080 0.000 2.865 101 H HA 0.479 5.035 4.556 0.000 0.000 0.372 101 H C -1.843 173.388 175.328 -0.162 0.000 1.173 101 H CA -1.054 54.817 56.048 -0.294 0.000 1.147 101 H CB 2.046 31.245 29.762 -0.939 0.000 1.805 101 H HN 0.609 nan 8.280 nan 0.000 0.553 102 Q N 2.476 122.355 119.800 0.131 0.000 2.290 102 Q HA 0.260 4.600 4.340 0.000 0.000 0.269 102 Q C -1.864 174.317 176.000 0.301 0.000 1.016 102 Q CA -0.817 55.073 55.803 0.145 0.000 0.754 102 Q CB 1.798 30.559 28.738 0.038 0.000 1.247 102 Q HN 0.526 nan 8.270 nan 0.000 0.451 103 F N 4.423 124.431 119.950 0.096 0.000 2.427 103 F HA 0.433 4.960 4.527 0.000 0.000 0.352 103 F C -0.627 175.021 175.800 -0.253 0.000 1.100 103 F CA 0.158 58.119 58.000 -0.065 0.000 1.191 103 F CB 0.644 39.478 39.000 -0.277 0.000 1.128 103 F HN 0.513 nan 8.300 nan 0.000 0.533 104 N N 2.829 121.011 118.700 -0.864 0.000 2.242 104 N HA 0.318 5.058 4.740 0.000 0.000 0.292 104 N C -1.527 173.517 175.510 -0.776 0.000 1.125 104 N CA -0.672 51.932 53.050 -0.743 0.000 0.783 104 N CB 2.215 40.088 38.487 -1.023 0.000 1.558 104 N HN 0.546 nan 8.380 nan 0.000 0.472 105 T N -1.518 112.841 114.554 -0.324 0.000 2.786 105 T HA 0.451 4.801 4.350 0.000 0.000 0.283 105 T C -2.895 171.815 174.700 0.017 0.000 0.992 105 T CA -2.099 59.937 62.100 -0.107 0.000 0.954 105 T CB 1.701 70.595 68.868 0.043 0.000 0.934 105 T HN 0.105 nan 8.240 nan 0.000 0.440 106 P HA 0.184 nan 4.420 nan 0.000 0.267 106 P C 0.792 178.137 177.300 0.076 0.000 1.200 106 P CA -0.396 62.786 63.100 0.136 0.000 0.772 106 P CB 0.610 32.378 31.700 0.115 0.000 0.855 107 R N 1.829 122.367 120.500 0.064 0.000 2.193 107 R HA -0.126 4.215 4.340 0.000 0.000 0.229 107 R C 1.010 177.332 176.300 0.036 0.000 1.110 107 R CA 1.531 57.658 56.100 0.045 0.000 0.988 107 R CB -0.374 29.948 30.300 0.037 0.000 0.871 107 R HN 0.625 nan 8.270 nan 0.000 0.458 108 D N -0.883 119.535 120.400 0.031 0.000 2.339 108 D HA -0.028 4.612 4.640 0.000 0.000 0.217 108 D C -0.191 176.124 176.300 0.024 0.000 1.050 108 D CA -0.167 53.845 54.000 0.021 0.000 0.856 108 D CB -0.337 40.468 40.800 0.008 0.000 0.922 108 D HN -0.132 nan 8.370 nan 0.000 0.518 109 N N 1.284 120.005 118.700 0.037 0.000 2.407 109 N HA -0.007 4.733 4.740 0.000 0.000 0.250 109 N C 0.873 176.406 175.510 0.037 0.000 1.236 109 N CA 0.239 53.313 53.050 0.041 0.000 0.879 109 N CB 0.869 39.394 38.487 0.063 0.000 1.088 109 N HN 0.243 nan 8.380 nan 0.000 0.450 110 E N -0.061 120.159 120.200 0.032 0.000 2.251 110 E HA 0.129 4.479 4.350 0.000 0.000 0.194 110 E C 0.941 177.560 176.600 0.032 0.000 0.964 110 E CA 0.189 56.606 56.400 0.028 0.000 0.868 110 E CB 0.439 30.151 29.700 0.020 0.000 0.828 110 E HN 0.659 nan 8.360 nan 0.000 0.481 111 G N 0.187 109.010 108.800 0.038 0.000 3.175 111 G HA2 0.243 4.203 3.960 0.000 0.000 0.153 111 G HA3 0.243 4.203 3.960 0.000 0.000 0.153 111 G C -0.530 174.402 174.900 0.054 0.000 1.216 111 G CA -0.409 44.713 45.100 0.038 0.000 0.943 111 G HN -0.152 nan 8.290 nan 0.000 0.611 112 Q N 0.135 119.965 119.800 0.050 0.000 2.222 112 Q HA 0.488 4.828 4.340 0.000 0.000 0.252 112 Q C -0.836 175.231 176.000 0.112 0.000 0.926 112 Q CA -0.131 55.713 55.803 0.068 0.000 0.899 112 Q CB 1.636 30.380 28.738 0.009 0.000 1.250 112 Q HN 0.341 nan 8.270 nan 0.000 0.441 113 T N 2.619 117.289 114.554 0.193 0.000 2.758 113 T HA 0.327 4.678 4.350 0.000 0.000 0.285 113 T C -0.375 174.508 174.700 0.306 0.000 0.981 113 T CA -0.657 61.602 62.100 0.265 0.000 0.965 113 T CB 0.816 69.887 68.868 0.339 0.000 0.927 113 T HN 0.203 nan 8.240 nan 0.000 0.448 114 E N 2.497 122.843 120.200 0.245 0.000 2.187 114 E HA 0.595 4.945 4.350 0.000 0.000 0.268 114 E C -0.385 176.385 176.600 0.283 0.000 0.896 114 E CA -0.690 55.843 56.400 0.222 0.000 0.766 114 E CB 2.258 32.040 29.700 0.136 0.000 1.142 114 E HN 0.510 nan 8.360 nan 0.000 0.408 115 V N 0.120 120.231 119.914 0.327 0.000 3.078 115 V HA 0.695 4.815 4.120 0.000 0.000 0.311 115 V C -0.558 175.748 176.094 0.354 0.000 1.138 115 V CA -0.997 61.520 62.300 0.362 0.000 1.007 115 V CB 2.347 34.400 31.823 0.383 0.000 1.045 115 V HN 0.673 nan 8.190 nan 0.000 0.432 116 I N 3.570 124.366 120.570 0.376 0.000 2.582 116 I HA 0.879 5.049 4.170 0.000 0.000 0.292 116 I C -1.119 175.205 176.117 0.345 0.000 1.066 116 I CA -0.740 60.709 61.300 0.248 0.000 1.053 116 I CB 1.831 39.953 38.000 0.203 0.000 1.241 116 I HN 0.978 nan 8.210 nan 0.000 0.421 120 S N 2.512 118.325 115.700 0.189 0.000 2.565 120 S HA 0.967 5.437 4.470 0.000 0.000 0.290 120 S C 0.264 174.941 174.600 0.128 0.000 1.150 120 S CA 0.309 58.603 58.200 0.157 0.000 1.058 120 S CB 1.655 64.951 63.200 0.160 0.000 1.032 120 S HN 1.352 nan 8.310 nan 0.000 0.510 121 G N 0.538 109.400 108.800 0.103 0.000 2.568 121 G HA2 -0.152 3.808 3.960 0.000 0.000 0.222 121 G HA3 -0.152 3.808 3.960 0.000 0.000 0.222 121 G C -0.060 174.884 174.900 0.073 0.000 1.321 121 G CA -0.359 44.792 45.100 0.086 0.000 0.893 121 G HN 1.705 nan 8.290 nan 0.000 0.569 122 C N -1.106 118.238 119.300 0.073 0.000 3.108 122 C HA 0.908 5.368 4.460 0.000 0.000 0.321 122 C C -0.327 174.696 174.990 0.055 0.000 1.357 122 C CA -1.159 57.887 59.018 0.047 0.000 1.562 122 C CB 1.573 29.335 27.740 0.036 0.000 2.003 122 C HN 0.947 nan 8.230 nan 0.000 0.460 123 N N 0.904 119.594 118.700 -0.016 0.000 2.469 123 N HA 0.542 5.282 4.740 0.000 0.000 0.253 123 N C -0.795 174.695 175.510 -0.033 0.000 0.970 123 N CA -0.256 52.761 53.050 -0.056 0.000 0.940 123 N CB 1.750 40.038 38.487 -0.332 0.000 1.128 123 N HN 0.664 nan 8.380 nan 0.000 0.503 124 V N 3.025 123.006 119.914 0.113 0.000 2.432 124 V HA 0.298 4.418 4.120 0.000 0.000 0.275 124 V C 0.132 176.170 176.094 -0.092 0.000 1.043 124 V CA -0.754 61.560 62.300 0.023 0.000 0.925 124 V CB 0.650 32.566 31.823 0.154 0.000 0.985 124 V HN 0.503 nan 8.190 nan 0.000 0.466 125 N N 4.242 122.727 118.700 -0.358 0.000 2.456 125 N HA 0.657 5.397 4.740 0.000 0.000 0.288 125 N C -0.912 174.226 175.510 -0.620 0.000 1.059 125 N CA -0.138 52.750 53.050 -0.270 0.000 0.946 125 N CB 1.713 40.091 38.487 -0.183 0.000 1.150 125 N HN 0.451 nan 8.380 nan 0.000 0.479 126 F N -0.982 118.972 119.950 0.008 0.000 2.650 126 F HA 0.426 4.953 4.527 0.000 0.000 0.320 126 F C 0.966 176.760 175.800 -0.009 0.000 1.091 126 F CA -0.834 57.165 58.000 -0.002 0.000 0.962 126 F CB 1.393 40.411 39.000 0.030 0.000 1.363 126 F HN 0.277 nan 8.300 nan 0.000 0.482 127 T N -2.394 112.291 114.554 0.219 0.000 2.897 127 T HA 0.492 4.842 4.350 0.000 0.000 0.278 127 T C 0.900 175.657 174.700 0.095 0.000 0.981 127 T CA 0.154 62.319 62.100 0.108 0.000 0.973 127 T CB 1.248 70.160 68.868 0.074 0.000 1.092 127 T HN 0.734 nan 8.240 nan 0.000 0.543 128 Q N 0.709 120.538 119.800 0.049 0.000 2.112 128 Q HA -0.144 4.196 4.340 0.000 0.000 0.206 128 Q C 1.690 177.703 176.000 0.021 0.000 0.987 128 Q CA 2.264 58.084 55.803 0.028 0.000 0.858 128 Q CB -1.364 27.383 28.738 0.014 0.000 0.905 128 Q HN 0.982 nan 8.270 nan 0.000 0.420 129 D N -1.994 118.424 120.400 0.030 0.000 2.325 129 D HA 0.280 4.920 4.640 0.000 0.000 0.234 129 D C 1.078 177.394 176.300 0.027 0.000 1.122 129 D CA 0.647 54.659 54.000 0.021 0.000 0.850 129 D CB -0.510 40.303 40.800 0.021 0.000 0.921 129 D HN 0.905 nan 8.370 nan 0.000 0.513 130 G N 0.085 108.912 108.800 0.044 0.000 2.153 130 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 130 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 130 G C 0.285 175.319 174.900 0.224 0.000 0.994 130 G CA 0.419 45.543 45.100 0.040 0.000 0.698 130 G HN 0.447 nan 8.290 nan 0.000 0.521 131 T N 0.342 115.030 114.554 0.224 0.000 2.851 131 T HA 0.354 4.704 4.350 0.000 0.000 0.298 131 T C 0.112 174.986 174.700 0.290 0.000 0.977 131 T CA -0.143 62.093 62.100 0.226 0.000 1.126 131 T CB 1.017 69.958 68.868 0.121 0.000 0.916 131 T HN 0.382 nan 8.240 nan 0.000 0.529 132 Y N 4.480 124.858 120.300 0.130 0.000 2.650 132 Y HA 0.168 4.718 4.550 0.000 0.000 0.342 132 Y C 0.612 176.432 175.900 -0.134 0.000 1.110 132 Y CA -0.307 57.723 58.100 -0.117 0.000 1.438 132 Y CB -0.082 38.322 38.460 -0.093 0.000 1.181 132 Y HN 0.638 nan 8.280 nan 0.000 0.526 133 L N 5.076 125.882 121.223 -0.694 0.000 2.130 133 L HA 0.342 4.682 4.340 0.000 0.000 0.200 133 L C 1.368 177.794 176.870 -0.740 0.000 1.075 133 L CA 0.815 55.345 54.840 -0.517 0.000 0.768 133 L CB -0.407 41.472 42.059 -0.300 0.000 0.933 133 L HN 0.842 nan 8.230 nan 0.000 0.451 134 G N -1.201 106.960 108.800 -1.066 0.000 2.428 134 G HA2 0.431 4.392 3.960 0.000 0.000 0.305 134 G HA3 0.431 4.392 3.960 0.000 0.000 0.305 134 G C -2.263 172.330 174.900 -0.512 0.000 1.260 134 G CA -0.473 44.188 45.100 -0.732 0.000 0.853 134 G HN -0.087 nan 8.290 nan 0.000 0.480 135 L N -0.075 121.032 121.223 -0.192 0.000 2.482 135 L HA 0.763 5.103 4.340 0.000 0.000 0.263 135 L C -1.051 175.769 176.870 -0.085 0.000 0.957 135 L CA -0.603 54.189 54.840 -0.080 0.000 0.836 135 L CB 2.303 44.392 42.059 0.049 0.000 1.324 135 L HN 0.552 nan 8.230 nan 0.000 0.406 136 S N 2.595 118.235 115.700 -0.099 0.000 2.756 136 S HA 0.516 4.986 4.470 0.000 0.000 0.303 136 S C -1.383 173.173 174.600 -0.073 0.000 1.135 136 S CA -0.824 57.312 58.200 -0.106 0.000 1.066 136 S CB 1.226 64.320 63.200 -0.178 0.000 1.008 136 S HN 0.718 nan 8.310 nan 0.000 0.482 137 D N 1.484 121.854 120.400 -0.049 0.000 2.553 137 D HA 0.630 5.270 4.640 0.000 0.000 0.249 137 D C 1.100 177.374 176.300 -0.044 0.000 1.062 137 D CA -0.867 53.114 54.000 -0.033 0.000 1.085 137 D CB 0.450 41.235 40.800 -0.026 0.000 1.350 137 D HN 0.320 nan 8.370 nan 0.000 0.575 138 A N -0.247 122.547 122.820 -0.043 0.000 2.024 138 A HA 0.036 4.356 4.320 0.000 0.000 0.220 138 A C 1.975 179.504 177.584 -0.092 0.000 1.164 138 A CA 2.192 54.194 52.037 -0.059 0.000 0.643 138 A CB -1.465 17.498 19.000 -0.062 0.000 0.806 138 A HN 0.666 nan 8.150 nan 0.000 0.451 139 G N -0.639 108.093 108.800 -0.113 0.000 2.404 139 G HA2 -0.067 3.893 3.960 0.000 0.000 0.215 139 G HA3 -0.067 3.893 3.960 0.000 0.000 0.215 139 G C 1.506 176.378 174.900 -0.048 0.000 1.174 139 G CA 1.129 46.165 45.100 -0.107 0.000 0.780 139 G HN 0.302 nan 8.290 nan 0.000 0.537 140 V N 1.698 121.590 119.914 -0.037 0.000 2.261 140 V HA -0.155 3.965 4.120 0.000 0.000 0.246 140 V C 2.813 178.912 176.094 0.009 0.000 1.047 140 V CA 1.247 63.538 62.300 -0.014 0.000 1.015 140 V CB -0.362 31.443 31.823 -0.030 0.000 0.642 140 V HN 0.265 nan 8.190 nan 0.000 0.446 141 I N 0.129 120.688 120.570 -0.019 0.000 2.226 141 I HA -0.235 3.935 4.170 0.000 0.000 0.245 141 I C 2.427 178.563 176.117 0.033 0.000 1.100 141 I CA 1.731 63.026 61.300 -0.007 0.000 1.374 141 I CB -1.238 36.730 38.000 -0.054 0.000 1.057 141 I HN 0.400 nan 8.210 nan 0.000 0.413 142 K N 1.058 121.448 120.400 -0.016 0.000 2.057 142 K HA -0.205 4.115 4.320 0.000 0.000 0.207 142 K C 1.859 178.470 176.600 0.019 0.000 1.049 142 K CA 1.533 57.804 56.287 -0.026 0.000 0.931 142 K CB 0.040 32.531 32.500 -0.016 0.000 0.714 142 K HN 0.244 nan 8.250 nan 0.000 0.440 143 N N 0.260 118.980 118.700 0.033 0.000 2.104 143 N HA -0.202 4.538 4.740 0.000 0.000 0.190 143 N C 1.260 176.790 175.510 0.033 0.000 1.024 143 N CA 1.373 54.440 53.050 0.028 0.000 0.853 143 N CB -0.555 37.948 38.487 0.027 0.000 1.008 143 N HN 0.381 nan 8.380 nan 0.000 0.424 144 W N 1.563 122.810 121.300 -0.088 0.000 2.355 144 W HA -0.142 4.518 4.660 0.000 0.000 0.309 144 W C 2.050 178.500 176.519 -0.115 0.000 1.206 144 W CA 1.148 58.434 57.345 -0.098 0.000 1.284 144 W CB -0.424 28.970 29.460 -0.109 0.000 1.145 144 W HN -0.212 nan 8.180 nan 0.000 0.502 145 V N 1.180 121.201 119.914 0.178 0.000 2.282 145 V HA -0.359 3.761 4.120 0.000 0.000 0.249 145 V C 2.022 178.007 176.094 -0.182 0.000 1.057 145 V CA 2.458 64.741 62.300 -0.029 0.000 1.032 145 V CB -0.929 30.797 31.823 -0.163 0.000 0.645 145 V HN 0.140 nan 8.190 nan 0.000 0.447 146 D N -0.051 120.288 120.400 -0.101 0.000 2.117 146 D HA -0.156 4.484 4.640 0.000 0.000 0.198 146 D C 2.312 178.519 176.300 -0.156 0.000 0.982 146 D CA 1.530 55.489 54.000 -0.068 0.000 0.828 146 D CB -0.282 40.518 40.800 -0.001 0.000 0.967 146 D HN 0.607 nan 8.370 nan 0.000 0.464 147 R N 0.749 121.110 120.500 -0.231 0.000 2.153 147 R HA 0.229 4.569 4.340 0.000 0.000 0.218 147 R C 2.049 178.116 176.300 -0.388 0.000 1.072 147 R CA 1.031 56.971 56.100 -0.268 0.000 0.990 147 R CB -0.245 29.910 30.300 -0.242 0.000 0.889 147 R HN 0.013 nan 8.270 nan 0.000 0.452 148 A N 1.861 124.315 122.820 -0.611 0.000 1.968 148 A HA 0.014 4.334 4.320 0.000 0.000 0.217 148 A C 2.159 179.511 177.584 -0.387 0.000 1.169 148 A CA 0.860 52.475 52.037 -0.703 0.000 0.638 148 A CB -0.376 17.855 19.000 -1.283 0.000 0.812 148 A HN 0.284 nan 8.150 nan 0.000 0.446 149 I N -0.404 119.987 120.570 -0.298 0.000 2.226 149 I HA -0.303 3.867 4.170 0.000 0.000 0.245 149 I C 3.244 179.267 176.117 -0.156 0.000 1.100 149 I CA 1.507 62.689 61.300 -0.197 0.000 1.374 149 I CB -0.371 37.544 38.000 -0.142 0.000 1.057 149 I HN 0.471 nan 8.210 nan 0.000 0.413 150 R N 0.833 121.240 120.500 -0.155 0.000 2.055 150 R HA -0.132 4.208 4.340 0.000 0.000 0.228 150 R C 1.992 178.220 176.300 -0.119 0.000 1.143 150 R CA 1.698 57.727 56.100 -0.119 0.000 0.945 150 R CB -1.535 28.700 30.300 -0.109 0.000 0.841 150 R HN 0.430 nan 8.270 nan 0.000 0.429 151 E N 0.597 120.705 120.200 -0.153 0.000 2.160 151 E HA -0.189 4.161 4.350 0.000 0.000 0.195 151 E C 2.041 178.575 176.600 -0.111 0.000 0.991 151 E CA 1.459 57.778 56.400 -0.135 0.000 0.810 151 E CB 0.080 29.678 29.700 -0.170 0.000 0.742 151 E HN 0.695 nan 8.360 nan 0.000 0.466 152 Q N 0.060 119.785 119.800 -0.125 0.000 2.319 152 Q HA 0.000 4.340 4.340 0.000 0.000 0.202 152 Q C -0.332 175.632 176.000 -0.060 0.000 0.896 152 Q CA 0.045 55.797 55.803 -0.084 0.000 0.942 152 Q CB 0.595 29.279 28.738 -0.090 0.000 1.083 152 Q HN 0.109 nan 8.270 nan 0.000 0.510 153 D N 1.415 121.775 120.400 -0.068 0.000 2.723 153 D HA -0.175 4.465 4.640 0.000 0.000 0.236 153 D C -0.859 175.421 176.300 -0.035 0.000 1.138 153 D CA 0.336 54.309 54.000 -0.046 0.000 0.676 153 D CB -0.938 39.846 40.800 -0.027 0.000 1.069 153 D HN 0.194 nan 8.370 nan 0.000 0.430 154 N N -0.228 118.434 118.700 -0.063 0.000 2.434 154 N HA 0.445 5.185 4.740 0.000 0.000 0.272 154 N C 0.937 176.392 175.510 -0.092 0.000 1.040 154 N CA 0.516 53.529 53.050 -0.061 0.000 0.956 154 N CB 1.154 39.573 38.487 -0.113 0.000 1.108 154 N HN 0.255 nan 8.380 nan 0.000 0.481 155 G N 4.327 113.097 108.800 -0.050 0.000 3.440 155 G HA2 0.120 4.080 3.960 0.000 0.000 0.263 155 G HA3 0.120 4.080 3.960 0.000 0.000 0.263 155 G C 0.828 175.427 174.900 -0.502 0.000 1.236 155 G CA -0.266 44.763 45.100 -0.119 0.000 0.927 155 G HN 0.599 nan 8.290 nan 0.000 0.530 156 L N -0.971 119.897 121.223 -0.591 0.000 2.421 156 L HA 0.863 5.203 4.340 0.000 0.000 0.263 156 L C -0.371 176.331 176.870 -0.280 0.000 1.122 156 L CA -1.014 53.402 54.840 -0.707 0.000 0.804 156 L CB 1.158 42.860 42.059 -0.594 0.000 1.150 156 L HN 0.205 nan 8.230 nan 0.000 0.457 157 R N 1.868 122.302 120.500 -0.110 0.000 2.837 157 R HA 0.708 5.048 4.340 0.000 0.000 0.271 157 R C -1.537 174.853 176.300 0.149 0.000 0.993 157 R CA -0.833 55.258 56.100 -0.015 0.000 0.931 157 R CB 1.392 31.650 30.300 -0.070 0.000 1.206 157 R HN 0.770 nan 8.270 nan 0.000 0.474 158 Y N -0.845 119.447 120.300 -0.014 0.000 2.705 158 Y HA 0.657 5.207 4.550 0.000 0.000 0.332 158 Y C -1.043 174.858 175.900 0.002 0.000 1.157 158 Y CA -1.813 56.302 58.100 0.024 0.000 1.091 158 Y CB 1.050 39.512 38.460 0.003 0.000 1.301 158 Y HN 0.290 nan 8.280 nan 0.000 0.488 159 I N 2.225 122.868 120.570 0.122 0.000 2.385 159 I HA 0.694 4.864 4.170 0.000 0.000 0.294 159 I C -0.131 175.894 176.117 -0.154 0.000 0.988 159 I CA -1.090 60.204 61.300 -0.009 0.000 1.265 159 I CB 0.675 38.797 38.000 0.203 0.000 1.388 159 I HN 0.857 nan 8.210 nan 0.000 0.480 160 A N 4.804 127.466 122.820 -0.263 0.000 2.371 160 A HA 0.866 5.186 4.320 0.000 0.000 0.311 160 A C -0.404 177.039 177.584 -0.234 0.000 1.068 160 A CA -0.657 51.219 52.037 -0.268 0.000 0.744 160 A CB 1.535 20.419 19.000 -0.194 0.000 1.239 160 A HN 0.808 nan 8.150 nan 0.000 0.435 161 A N 1.368 124.038 122.820 -0.250 0.000 2.301 161 A HA 0.700 5.020 4.320 0.000 0.000 0.298 161 A C 0.629 178.264 177.584 0.086 0.000 1.185 161 A CA 0.227 52.228 52.037 -0.059 0.000 0.830 161 A CB 0.191 19.187 19.000 -0.006 0.000 1.112 161 A HN 2.141 nan 8.150 nan 0.000 0.508 162 A N 1.940 124.782 122.820 0.037 0.000 2.332 162 A HA 0.516 4.836 4.320 0.000 0.000 0.258 162 A C 0.486 177.954 177.584 -0.193 0.000 1.087 162 A CA -0.211 51.813 52.037 -0.021 0.000 0.802 162 A CB 0.310 19.275 19.000 -0.059 0.000 1.042 162 A HN 1.754 nan 8.150 nan 0.000 0.489 163 V N 2.632 122.219 119.914 -0.546 0.000 2.637 163 V HA 0.294 4.414 4.120 0.000 0.000 0.296 163 V C -1.919 173.922 176.094 -0.423 0.000 1.046 163 V CA -1.395 60.315 62.300 -0.983 0.000 1.066 163 V CB 0.490 31.669 31.823 -1.073 0.000 0.968 163 V HN 0.867 nan 8.190 nan 0.000 0.483 164 P HA 0.378 nan 4.420 nan 0.000 0.270 164 P C -0.777 176.394 177.300 -0.215 0.000 1.223 164 P CA 0.041 63.023 63.100 -0.196 0.000 0.785 164 P CB 0.487 32.099 31.700 -0.147 0.000 0.923 165 T N -1.348 113.099 114.554 -0.179 0.000 2.787 165 T HA 0.356 4.707 4.350 0.000 0.000 0.297 165 T C -0.882 173.708 174.700 -0.182 0.000 1.221 165 T CA -0.628 61.352 62.100 -0.201 0.000 1.006 165 T CB 0.110 68.924 68.868 -0.090 0.000 1.328 165 T HN 0.074 nan 8.240 nan 0.000 0.509 166 Y N 1.436 121.719 120.300 -0.029 0.000 2.610 166 Y HA 0.408 4.958 4.550 0.000 0.000 0.332 166 Y C 1.243 177.132 175.900 -0.018 0.000 1.201 166 Y CA -0.251 57.837 58.100 -0.020 0.000 1.465 166 Y CB -0.043 38.407 38.460 -0.016 0.000 1.283 166 Y HN 0.860 nan 8.280 nan 0.000 0.563 167 A N 3.145 126.048 122.820 0.138 0.000 2.511 167 A HA 0.495 4.815 4.320 0.000 0.000 0.242 167 A C 0.612 178.235 177.584 0.065 0.000 1.069 167 A CA -0.150 51.930 52.037 0.071 0.000 0.763 167 A CB -0.354 18.679 19.000 0.054 0.000 1.001 167 A HN 0.950 nan 8.150 nan 0.000 0.498 168 A N 0.000 122.844 122.820 0.040 0.000 2.254 168 A HA 0.000 4.320 4.320 0.000 0.000 0.244 168 A CA 0.000 52.054 52.037 0.028 0.000 0.836 168 A CB 0.000 19.010 19.000 0.016 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486