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 1f4v_1_C DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL PVLMVTAEAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.559 177.584 -0.042 0.000 1.274 2 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 2 A CB 0.000 18.952 19.000 -0.079 0.000 0.831 3 D N 2.242 122.613 120.400 -0.048 0.000 2.819 3 D HA 0.100 4.740 4.640 -0.000 0.000 0.236 3 D C 0.936 176.955 176.300 -0.468 0.000 1.181 3 D CA 1.604 55.508 54.000 -0.160 0.000 0.855 3 D CB 0.072 40.793 40.800 -0.131 0.000 1.146 3 D HN 0.564 nan 8.370 nan 0.000 0.540 4 K N 1.091 120.929 120.400 -0.937 0.000 3.604 4 K HA -0.240 4.080 4.320 -0.000 0.000 0.271 4 K C 0.438 176.995 176.600 -0.072 0.000 1.180 4 K CA 1.331 57.291 56.287 -0.546 0.000 1.017 4 K CB -0.942 31.316 32.500 -0.404 0.000 1.292 4 K HN 0.595 nan 8.250 nan 0.000 0.501 5 E N 0.811 121.012 120.200 0.002 0.000 2.538 5 E HA 0.255 4.605 4.350 -0.000 0.000 0.207 5 E C -0.039 176.593 176.600 0.053 0.000 1.002 5 E CA -0.299 56.117 56.400 0.027 0.000 0.952 5 E CB 0.525 30.212 29.700 -0.021 0.000 1.031 5 E HN 0.163 nan 8.360 nan 0.000 0.476 6 L N 2.170 123.474 121.223 0.135 0.000 2.272 6 L HA 0.352 4.692 4.340 -0.000 0.000 0.289 6 L C -0.086 176.741 176.870 -0.071 0.000 1.032 6 L CA -0.725 54.087 54.840 -0.046 0.000 0.810 6 L CB 1.473 43.382 42.059 -0.250 0.000 1.205 6 L HN -0.030 nan 8.230 nan 0.000 0.422 7 K N 3.665 124.038 120.400 -0.045 0.000 2.297 7 K HA 0.346 4.666 4.320 -0.000 0.000 0.286 7 K C -0.751 175.955 176.600 0.177 0.000 1.053 7 K CA -0.143 56.224 56.287 0.132 0.000 0.940 7 K CB 0.784 33.328 32.500 0.072 0.000 1.019 7 K HN 0.199 nan 8.250 nan 0.000 0.475 8 F N 1.664 121.796 119.950 0.303 0.000 2.450 8 F HA 0.470 4.997 4.527 -0.000 0.000 0.361 8 F C 0.187 176.053 175.800 0.108 0.000 1.092 8 F CA -1.053 57.089 58.000 0.237 0.000 1.105 8 F CB 0.427 39.506 39.000 0.130 0.000 1.458 8 F HN 0.197 nan 8.300 nan 0.000 0.496 9 L N 1.111 122.467 121.223 0.221 0.000 2.392 9 L HA 0.412 4.751 4.340 -0.000 0.000 0.262 9 L C -1.283 175.593 176.870 0.010 0.000 1.498 9 L CA -0.088 54.726 54.840 -0.043 0.000 0.820 9 L CB 0.331 42.156 42.059 -0.390 0.000 0.990 9 L HN 0.254 nan 8.230 nan 0.000 0.520 10 V N 2.384 122.328 119.914 0.050 0.000 2.644 10 V HA 0.144 4.264 4.120 -0.000 0.000 0.305 10 V C 0.191 176.280 176.094 -0.008 0.000 1.053 10 V CA 0.374 62.683 62.300 0.016 0.000 1.186 10 V CB 1.006 32.834 31.823 0.007 0.000 0.895 10 V HN 0.347 nan 8.190 nan 0.000 0.490 11 V N 4.777 124.678 119.914 -0.022 0.000 2.524 11 V HA 0.637 4.757 4.120 -0.000 0.000 0.297 11 V C -0.646 175.429 176.094 -0.033 0.000 1.035 11 V CA -0.440 61.840 62.300 -0.033 0.000 0.867 11 V CB 1.774 33.561 31.823 -0.060 0.000 1.004 11 V HN 1.010 nan 8.190 nan 0.000 0.426 12 D N 2.347 122.737 120.400 -0.017 0.000 2.685 12 D HA 0.199 4.839 4.640 -0.000 0.000 0.236 12 D C 0.257 176.556 176.300 -0.000 0.000 1.233 12 D CA -0.255 53.727 54.000 -0.029 0.000 0.760 12 D CB 2.386 43.178 40.800 -0.014 0.000 1.410 12 D HN 0.543 nan 8.370 nan 0.000 0.439 13 D N 1.294 121.673 120.400 -0.033 0.000 2.162 13 D HA -0.071 4.569 4.640 -0.000 0.000 0.203 13 D C 0.830 177.270 176.300 0.234 0.000 0.967 13 D CA 0.428 54.462 54.000 0.056 0.000 0.840 13 D CB -0.316 40.497 40.800 0.022 0.000 0.972 13 D HN 0.327 nan 8.370 nan 0.000 0.482 14 F N 2.545 122.510 119.950 0.025 0.000 2.494 14 F HA -0.001 4.526 4.527 -0.000 0.000 0.369 14 F C 2.057 177.869 175.800 0.020 0.000 1.098 14 F CA -0.634 57.379 58.000 0.021 0.000 1.154 14 F CB 0.890 39.903 39.000 0.023 0.000 1.103 14 F HN -0.029 nan 8.300 nan 0.000 0.549 15 S N 0.360 116.171 115.700 0.185 0.000 2.399 15 S HA -0.240 4.230 4.470 -0.000 0.000 0.231 15 S C 2.128 176.781 174.600 0.088 0.000 1.022 15 S CA 1.513 59.775 58.200 0.103 0.000 0.983 15 S CB -0.543 62.692 63.200 0.059 0.000 0.803 15 S HN 0.794 nan 8.310 nan 0.000 0.480 16 T N 1.374 115.976 114.554 0.079 0.000 2.652 16 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 16 T C 1.760 176.514 174.700 0.089 0.000 1.039 16 T CA 1.913 64.045 62.100 0.053 0.000 1.153 16 T CB -0.521 68.349 68.868 0.002 0.000 0.863 16 T HN 0.368 nan 8.240 nan 0.000 0.428 17 M N 0.815 120.511 119.600 0.160 0.000 2.117 17 M HA 0.062 4.542 4.480 -0.000 0.000 0.262 17 M C 2.305 178.683 176.300 0.130 0.000 1.065 17 M CA 1.610 57.008 55.300 0.163 0.000 1.114 17 M CB -0.424 32.307 32.600 0.219 0.000 1.361 17 M HN 0.201 nan 8.290 nan 0.000 0.408 18 R N -0.875 119.693 120.500 0.112 0.000 2.091 18 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 18 R C 2.493 178.831 176.300 0.062 0.000 1.136 18 R CA 1.816 57.962 56.100 0.076 0.000 0.959 18 R CB -0.587 29.752 30.300 0.065 0.000 0.856 18 R HN 0.454 nan 8.270 nan 0.000 0.437 19 R N 0.928 121.464 120.500 0.061 0.000 2.091 19 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 19 R C 2.273 178.601 176.300 0.047 0.000 1.136 19 R CA 1.372 57.499 56.100 0.045 0.000 0.959 19 R CB -0.233 30.089 30.300 0.037 0.000 0.856 19 R HN 0.197 nan 8.270 nan 0.000 0.437 20 I N 0.157 120.765 120.570 0.062 0.000 2.099 20 I HA -0.313 3.857 4.170 -0.000 0.000 0.239 20 I C 2.271 178.445 176.117 0.095 0.000 1.066 20 I CA 1.399 62.743 61.300 0.074 0.000 1.324 20 I CB -0.394 37.659 38.000 0.087 0.000 1.037 20 I HN 0.041 nan 8.210 nan 0.000 0.401 21 V N 0.795 120.774 119.914 0.108 0.000 2.332 21 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 21 V C 2.547 178.630 176.094 -0.019 0.000 1.055 21 V CA 1.927 64.254 62.300 0.044 0.000 1.038 21 V CB -0.934 30.891 31.823 0.003 0.000 0.651 21 V HN 0.379 nan 8.190 nan 0.000 0.450 22 R N 0.369 120.870 120.500 0.001 0.000 2.083 22 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 22 R C 2.335 178.633 176.300 -0.003 0.000 1.137 22 R CA 1.832 57.927 56.100 -0.007 0.000 0.951 22 R CB -0.502 29.810 30.300 0.019 0.000 0.851 22 R HN 0.561 nan 8.270 nan 0.000 0.434 23 N N 0.671 119.380 118.700 0.014 0.000 2.120 23 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 23 N C 1.919 177.437 175.510 0.013 0.000 1.024 23 N CA 1.136 54.197 53.050 0.018 0.000 0.852 23 N CB -0.123 38.377 38.487 0.023 0.000 1.003 23 N HN 0.194 nan 8.380 nan 0.000 0.424 24 L N 0.659 121.888 121.223 0.010 0.000 2.042 24 L HA -0.184 4.155 4.340 -0.000 0.000 0.210 24 L C 2.169 179.015 176.870 -0.039 0.000 1.076 24 L CA 0.989 55.829 54.840 0.000 0.000 0.749 24 L CB -0.456 41.610 42.059 0.011 0.000 0.893 24 L HN 0.088 nan 8.230 nan 0.000 0.432 25 L N -0.445 120.721 121.223 -0.096 0.000 2.093 25 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 25 L C 2.600 179.497 176.870 0.045 0.000 1.085 25 L CA 1.425 56.182 54.840 -0.138 0.000 0.755 25 L CB -0.577 41.285 42.059 -0.329 0.000 0.904 25 L HN 0.157 nan 8.230 nan 0.000 0.435 26 K N 0.213 120.633 120.400 0.033 0.000 2.026 26 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 26 K C 2.123 178.756 176.600 0.055 0.000 1.048 26 K CA 1.758 58.079 56.287 0.056 0.000 0.929 26 K CB -0.003 32.519 32.500 0.037 0.000 0.713 26 K HN 0.153 nan 8.250 nan 0.000 0.439 27 E N 0.678 120.905 120.200 0.044 0.000 2.265 27 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 27 E C 1.731 178.367 176.600 0.060 0.000 0.996 27 E CA 0.863 57.287 56.400 0.041 0.000 0.832 27 E CB -0.036 29.684 29.700 0.033 0.000 0.756 27 E HN 0.372 nan 8.360 nan 0.000 0.491 28 L N -1.837 119.451 121.223 0.107 0.000 2.209 28 L HA 0.204 4.544 4.340 -0.000 0.000 0.207 28 L C 1.857 178.802 176.870 0.124 0.000 1.094 28 L CA 0.796 55.749 54.840 0.188 0.000 0.790 28 L CB 0.021 42.282 42.059 0.336 0.000 0.932 28 L HN 0.444 nan 8.230 nan 0.000 0.447 29 G N -1.149 107.693 108.800 0.070 0.000 2.421 29 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.188 29 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.188 29 G C -0.010 174.771 174.900 -0.198 0.000 1.001 29 G CA -0.674 44.342 45.100 -0.141 0.000 0.693 29 G HN 0.079 nan 8.290 nan 0.000 0.479 30 F N 3.004 122.998 119.950 0.075 0.000 2.423 30 F HA 0.449 4.976 4.527 -0.000 0.000 0.356 30 F C 1.239 177.098 175.800 0.097 0.000 1.170 30 F CA -0.884 57.205 58.000 0.148 0.000 1.163 30 F CB 0.629 39.825 39.000 0.326 0.000 1.318 30 F HN -0.083 nan 8.300 nan 0.000 0.569 31 N N 2.017 120.833 118.700 0.194 0.000 2.376 31 N HA -0.106 4.634 4.740 -0.000 0.000 0.177 31 N C 0.278 175.887 175.510 0.165 0.000 1.024 31 N CA 0.320 53.453 53.050 0.138 0.000 0.893 31 N CB -0.136 38.397 38.487 0.076 0.000 0.980 31 N HN 0.634 nan 8.380 nan 0.000 0.439 32 N N 1.188 120.018 118.700 0.216 0.000 2.819 32 N HA 0.120 4.860 4.740 -0.000 0.000 0.284 32 N C -0.957 174.738 175.510 0.308 0.000 1.196 32 N CA -0.200 52.979 53.050 0.216 0.000 1.114 32 N CB 0.334 38.934 38.487 0.187 0.000 1.437 32 N HN -0.229 nan 8.380 nan 0.000 0.518 33 V N 1.460 121.516 119.914 0.236 0.000 2.357 33 V HA 0.197 4.317 4.120 -0.000 0.000 0.284 33 V C 0.135 176.342 176.094 0.188 0.000 1.018 33 V CA -0.736 61.702 62.300 0.229 0.000 0.841 33 V CB 1.172 33.061 31.823 0.111 0.000 0.991 33 V HN 0.528 nan 8.190 nan 0.000 0.437 34 E N 3.380 123.715 120.200 0.225 0.000 3.837 34 E HA 0.664 5.014 4.350 -0.000 0.000 0.280 34 E C -0.232 176.428 176.600 0.101 0.000 1.282 34 E CA -0.599 55.904 56.400 0.172 0.000 1.431 34 E CB 0.979 30.812 29.700 0.222 0.000 1.509 34 E HN 0.736 nan 8.360 nan 0.000 0.728 35 E N -1.621 118.617 120.200 0.063 0.000 2.425 35 E HA 0.742 5.092 4.350 -0.000 0.000 0.272 35 E C -1.584 175.018 176.600 0.003 0.000 1.061 35 E CA -0.993 55.426 56.400 0.032 0.000 0.877 35 E CB 2.228 31.953 29.700 0.041 0.000 1.590 35 E HN 0.420 nan 8.360 nan 0.000 0.462 36 A N 0.737 123.558 122.820 0.001 0.000 2.585 36 A HA 0.263 4.583 4.320 -0.000 0.000 0.299 36 A C -0.489 177.095 177.584 0.000 0.000 1.047 36 A CA -0.425 51.605 52.037 -0.011 0.000 0.723 36 A CB 0.885 19.859 19.000 -0.044 0.000 1.275 36 A HN 0.753 nan 8.150 nan 0.000 0.408 37 E N 0.649 120.853 120.200 0.006 0.000 2.415 37 E HA 0.289 4.639 4.350 -0.000 0.000 0.197 37 E C 0.115 176.717 176.600 0.004 0.000 1.007 37 E CA 0.782 57.192 56.400 0.017 0.000 0.890 37 E CB 0.278 29.995 29.700 0.028 0.000 0.891 37 E HN 0.714 nan 8.360 nan 0.000 0.496 38 D N -1.415 118.979 120.400 -0.010 0.000 2.713 38 D HA 0.149 4.788 4.640 -0.000 0.000 0.306 38 D C 0.895 177.174 176.300 -0.036 0.000 1.299 38 D CA -0.266 53.721 54.000 -0.020 0.000 0.823 38 D CB 0.302 41.097 40.800 -0.009 0.000 1.353 38 D HN -0.115 nan 8.370 nan 0.000 0.447 39 G N -0.304 108.470 108.800 -0.044 0.000 2.433 39 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 39 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 39 G C 1.472 176.345 174.900 -0.044 0.000 1.186 39 G CA 1.552 46.619 45.100 -0.056 0.000 0.779 39 G HN 0.343 nan 8.290 nan 0.000 0.543 40 V N 1.583 121.479 119.914 -0.030 0.000 2.250 40 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 40 V C 2.596 178.678 176.094 -0.019 0.000 1.060 40 V CA 2.429 64.716 62.300 -0.021 0.000 1.030 40 V CB -0.515 31.301 31.823 -0.011 0.000 0.643 40 V HN 0.408 nan 8.190 nan 0.000 0.445 41 D N -0.058 120.332 120.400 -0.016 0.000 2.123 41 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 41 D C 2.134 178.417 176.300 -0.028 0.000 0.992 41 D CA 1.719 55.712 54.000 -0.012 0.000 0.833 41 D CB -0.160 40.636 40.800 -0.007 0.000 0.954 41 D HN 0.393 nan 8.370 nan 0.000 0.455 42 A N 0.592 123.383 122.820 -0.049 0.000 1.851 42 A HA -0.144 4.175 4.320 -0.000 0.000 0.216 42 A C 2.624 180.161 177.584 -0.078 0.000 1.195 42 A CA 1.536 53.522 52.037 -0.085 0.000 0.622 42 A CB -1.086 17.858 19.000 -0.093 0.000 0.831 42 A HN 0.365 nan 8.150 nan 0.000 0.444 43 L N -0.074 121.116 121.223 -0.054 0.000 2.127 43 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 43 L C 2.379 179.244 176.870 -0.008 0.000 1.089 43 L CA 1.151 55.971 54.840 -0.035 0.000 0.757 43 L CB -0.652 41.388 42.059 -0.031 0.000 0.899 43 L HN 0.439 nan 8.230 nan 0.000 0.434 44 N N 0.234 118.931 118.700 -0.004 0.000 2.106 44 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 44 N C 1.786 177.325 175.510 0.048 0.000 1.029 44 N CA 1.269 54.330 53.050 0.018 0.000 0.848 44 N CB -0.080 38.416 38.487 0.014 0.000 1.007 44 N HN 0.381 nan 8.380 nan 0.000 0.423 45 K N 0.901 121.327 120.400 0.043 0.000 2.097 45 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 45 K C 2.165 178.938 176.600 0.288 0.000 1.050 45 K CA 0.475 56.839 56.287 0.128 0.000 0.938 45 K CB -0.140 32.393 32.500 0.054 0.000 0.718 45 K HN 0.133 nan 8.250 nan 0.000 0.442 46 L N 1.305 122.600 121.223 0.121 0.000 2.127 46 L HA -0.252 4.088 4.340 -0.000 0.000 0.211 46 L C 2.465 179.468 176.870 0.221 0.000 1.089 46 L CA 1.250 56.238 54.840 0.247 0.000 0.757 46 L CB -0.502 41.592 42.059 0.057 0.000 0.899 46 L HN 0.275 nan 8.230 nan 0.000 0.434 47 Q N -0.082 119.792 119.800 0.123 0.000 2.047 47 Q HA -0.316 4.024 4.340 -0.000 0.000 0.211 47 Q C 2.421 178.463 176.000 0.071 0.000 1.005 47 Q CA 2.212 58.061 55.803 0.076 0.000 0.866 47 Q CB -0.465 28.304 28.738 0.053 0.000 0.938 47 Q HN 0.600 nan 8.270 nan 0.000 0.414 48 A N 0.386 123.257 122.820 0.084 0.000 1.997 48 A HA 0.007 4.327 4.320 -0.000 0.000 0.221 48 A C 1.184 178.755 177.584 -0.020 0.000 1.172 48 A CA 1.544 53.601 52.037 0.033 0.000 0.645 48 A CB -1.110 17.913 19.000 0.038 0.000 0.813 48 A HN 0.606 nan 8.150 nan 0.000 0.454 49 G N -3.882 104.912 108.800 -0.010 0.000 2.685 49 G HA2 0.393 4.353 3.960 -0.000 0.000 0.387 49 G HA3 0.393 4.353 3.960 -0.000 0.000 0.387 49 G C 1.004 175.703 174.900 -0.334 0.000 1.324 49 G CA 0.501 45.551 45.100 -0.082 0.000 0.878 49 G HN 2.218 nan 8.290 nan 0.000 0.527 50 G N -2.198 106.437 108.800 -0.276 0.000 2.132 50 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.234 50 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.234 50 G C 0.065 174.682 174.900 -0.471 0.000 0.989 50 G CA 1.202 46.083 45.100 -0.366 0.000 0.676 50 G HN 1.766 nan 8.290 nan 0.000 0.522 51 Y N -0.108 120.179 120.300 -0.021 0.000 2.328 51 Y HA 0.576 5.126 4.550 -0.000 0.000 0.333 51 Y C 1.260 177.134 175.900 -0.043 0.000 0.958 51 Y CA -0.540 57.542 58.100 -0.029 0.000 1.167 51 Y CB 1.974 40.429 38.460 -0.007 0.000 1.151 51 Y HN 0.107 nan 8.280 nan 0.000 0.470 52 G N 2.224 111.071 108.800 0.079 0.000 3.159 52 G HA2 0.172 4.132 3.960 -0.000 0.000 0.232 52 G HA3 0.172 4.132 3.960 -0.000 0.000 0.232 52 G C -0.766 174.206 174.900 0.119 0.000 1.116 52 G CA 0.272 45.397 45.100 0.043 0.000 0.767 52 G HN 0.405 nan 8.290 nan 0.000 0.547 53 F N -0.029 119.882 119.950 -0.065 0.000 2.665 53 F HA 0.587 5.114 4.527 -0.000 0.000 0.308 53 F C -1.678 174.142 175.800 0.033 0.000 1.112 53 F CA -1.099 56.893 58.000 -0.014 0.000 0.972 53 F CB 1.906 40.909 39.000 0.004 0.000 1.295 53 F HN -0.137 nan 8.300 nan 0.000 0.440 54 V N 6.115 125.914 119.914 -0.192 0.000 2.638 54 V HA 0.534 4.654 4.120 -0.000 0.000 0.306 54 V C -0.582 175.515 176.094 0.004 0.000 1.052 54 V CA -0.684 61.602 62.300 -0.023 0.000 0.885 54 V CB 1.980 33.704 31.823 -0.164 0.000 0.999 54 V HN 0.605 nan 8.190 nan 0.000 0.424 55 I N 4.324 124.994 120.570 0.166 0.000 2.406 55 I HA 0.701 4.871 4.170 -0.000 0.000 0.290 55 I C -0.182 175.923 176.117 -0.020 0.000 0.999 55 I CA -0.074 61.287 61.300 0.102 0.000 1.124 55 I CB 2.056 40.115 38.000 0.099 0.000 1.289 55 I HN 0.783 nan 8.210 nan 0.000 0.441 56 S N 2.619 118.275 115.700 -0.073 0.000 2.533 56 S HA 0.404 4.874 4.470 -0.000 0.000 0.271 56 S C -1.003 173.538 174.600 -0.097 0.000 1.143 56 S CA -1.059 57.089 58.200 -0.087 0.000 0.891 56 S CB 2.182 65.319 63.200 -0.104 0.000 1.105 56 S HN 0.591 nan 8.310 nan 0.000 0.468 57 D N 0.596 120.953 120.400 -0.072 0.000 2.372 57 D HA 0.195 4.835 4.640 -0.000 0.000 0.243 57 D C 0.450 176.757 176.300 0.011 0.000 1.297 57 D CA -0.341 53.633 54.000 -0.043 0.000 0.958 57 D CB 0.398 41.159 40.800 -0.066 0.000 1.114 57 D HN 0.593 nan 8.370 nan 0.000 0.496 58 W N 0.398 121.619 121.300 -0.132 0.000 3.096 58 W HA 0.155 4.815 4.660 -0.000 0.000 0.271 58 W C -0.218 176.246 176.519 -0.093 0.000 0.983 58 W CA 0.057 57.346 57.345 -0.093 0.000 1.978 58 W CB -0.669 28.752 29.460 -0.064 0.000 1.175 58 W HN 0.257 nan 8.180 nan 0.000 0.559 59 N N 2.446 121.335 118.700 0.314 0.000 2.400 59 N HA 0.071 4.811 4.740 -0.000 0.000 0.278 59 N C -0.426 175.082 175.510 -0.004 0.000 1.247 59 N CA 0.934 54.068 53.050 0.140 0.000 0.970 59 N CB -0.137 38.357 38.487 0.011 0.000 1.312 59 N HN 0.118 nan 8.380 nan 0.000 0.488 60 M N 2.310 121.920 119.600 0.017 0.000 2.446 60 M HA 0.388 4.868 4.480 -0.000 0.000 0.294 60 M C -2.410 173.893 176.300 0.005 0.000 1.158 60 M CA -1.864 53.426 55.300 -0.017 0.000 0.899 60 M CB 3.174 35.754 32.600 -0.032 0.000 1.687 60 M HN 0.105 nan 8.290 nan 0.000 0.455 61 P HA 0.133 nan 4.420 nan 0.000 0.272 61 P C -0.548 176.757 177.300 0.009 0.000 1.223 61 P CA 0.267 63.379 63.100 0.020 0.000 0.784 61 P CB 0.581 32.300 31.700 0.031 0.000 0.923 62 N N -1.174 117.532 118.700 0.010 0.000 2.885 62 N HA -0.239 4.501 4.740 -0.000 0.000 0.215 62 N C 0.340 175.846 175.510 -0.006 0.000 0.893 62 N CA 2.058 55.110 53.050 0.003 0.000 1.147 62 N CB -1.162 37.326 38.487 0.002 0.000 0.967 62 N HN 0.689 nan 8.380 nan 0.000 0.601 63 M N 0.968 120.559 119.600 -0.014 0.000 2.431 63 M HA 0.180 4.659 4.480 -0.000 0.000 0.213 63 M C -1.840 174.432 176.300 -0.047 0.000 0.955 63 M CA -0.513 54.768 55.300 -0.031 0.000 0.844 63 M CB 1.171 33.748 32.600 -0.038 0.000 2.440 63 M HN 0.147 nan 8.290 nan 0.000 0.434 64 D N 3.019 123.385 120.400 -0.057 0.000 2.433 64 D HA 0.588 5.228 4.640 -0.000 0.000 0.255 64 D C 1.151 177.335 176.300 -0.193 0.000 1.226 64 D CA 0.142 54.088 54.000 -0.089 0.000 1.015 64 D CB 0.549 41.328 40.800 -0.034 0.000 1.091 64 D HN 0.594 nan 8.370 nan 0.000 0.527 65 G N -0.572 108.059 108.800 -0.281 0.000 2.459 65 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 65 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 65 G C 1.432 176.039 174.900 -0.489 0.000 1.183 65 G CA 0.705 45.585 45.100 -0.366 0.000 0.776 65 G HN 0.476 nan 8.290 nan 0.000 0.552 66 L N -0.118 120.622 121.223 -0.806 0.000 1.971 66 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 66 L C 2.969 179.637 176.870 -0.337 0.000 1.072 66 L CA 1.857 56.295 54.840 -0.670 0.000 0.758 66 L CB -0.255 41.380 42.059 -0.708 0.000 0.889 66 L HN 0.176 nan 8.230 nan 0.000 0.433 67 E N -0.093 119.954 120.200 -0.255 0.000 2.153 67 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 67 E C 2.155 178.671 176.600 -0.141 0.000 0.988 67 E CA 1.060 57.368 56.400 -0.152 0.000 0.811 67 E CB -0.299 29.339 29.700 -0.103 0.000 0.746 67 E HN 0.523 nan 8.360 nan 0.000 0.466 68 L N 0.305 121.429 121.223 -0.166 0.000 2.093 68 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 68 L C 2.413 179.198 176.870 -0.141 0.000 1.085 68 L CA 0.725 55.482 54.840 -0.138 0.000 0.755 68 L CB -0.137 41.836 42.059 -0.144 0.000 0.904 68 L HN 0.163 nan 8.230 nan 0.000 0.435 69 L N 0.329 121.445 121.223 -0.177 0.000 1.976 69 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 69 L C 2.500 179.295 176.870 -0.124 0.000 1.071 69 L CA 1.930 56.673 54.840 -0.160 0.000 0.746 69 L CB -0.638 41.305 42.059 -0.193 0.000 0.890 69 L HN 0.115 nan 8.230 nan 0.000 0.432 70 K N -0.726 119.600 120.400 -0.122 0.000 2.044 70 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 70 K C 1.982 178.538 176.600 -0.072 0.000 1.049 70 K CA 2.340 58.573 56.287 -0.089 0.000 0.927 70 K CB -0.808 31.641 32.500 -0.084 0.000 0.713 70 K HN 0.715 nan 8.250 nan 0.000 0.443 71 T N 0.179 114.688 114.554 -0.074 0.000 2.746 71 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 71 T C 2.008 176.675 174.700 -0.056 0.000 1.039 71 T CA 1.254 63.319 62.100 -0.059 0.000 1.142 71 T CB -0.542 68.291 68.868 -0.057 0.000 0.866 71 T HN 0.130 nan 8.240 nan 0.000 0.444 72 I N 0.847 121.376 120.570 -0.068 0.000 2.226 72 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 72 I C 3.196 179.279 176.117 -0.056 0.000 1.100 72 I CA 1.215 62.477 61.300 -0.063 0.000 1.374 72 I CB -0.405 37.546 38.000 -0.082 0.000 1.057 72 I HN 0.137 nan 8.210 nan 0.000 0.413 73 R N 0.951 121.415 120.500 -0.061 0.000 2.120 73 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 73 R C 2.258 178.534 176.300 -0.040 0.000 1.123 73 R CA 1.541 57.610 56.100 -0.052 0.000 0.975 73 R CB -0.715 29.552 30.300 -0.055 0.000 0.866 73 R HN 0.404 nan 8.270 nan 0.000 0.446 74 A N 1.035 123.831 122.820 -0.039 0.000 2.016 74 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 74 A C 1.015 178.583 177.584 -0.026 0.000 1.162 74 A CA 0.152 52.171 52.037 -0.031 0.000 0.662 74 A CB -0.197 18.785 19.000 -0.031 0.000 0.812 74 A HN 0.197 nan 8.150 nan 0.000 0.450 75 D N -0.773 119.611 120.400 -0.027 0.000 2.382 75 D HA 0.241 4.881 4.640 -0.000 0.000 0.240 75 D C 1.351 177.640 176.300 -0.018 0.000 1.146 75 D CA 0.715 54.703 54.000 -0.021 0.000 0.897 75 D CB 1.281 42.068 40.800 -0.022 0.000 1.197 75 D HN 0.040 nan 8.370 nan 0.000 0.432 76 G N 1.908 110.700 108.800 -0.014 0.000 2.496 76 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.214 76 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.214 76 G C 1.237 176.130 174.900 -0.011 0.000 1.234 76 G CA 0.996 46.089 45.100 -0.012 0.000 0.807 76 G HN 0.600 nan 8.290 nan 0.000 0.543 77 A N -0.289 122.526 122.820 -0.008 0.000 2.239 77 A HA 0.366 4.685 4.320 -0.000 0.000 0.209 77 A C 1.975 179.555 177.584 -0.006 0.000 1.171 77 A CA 0.853 52.886 52.037 -0.006 0.000 0.768 77 A CB -0.256 18.742 19.000 -0.003 0.000 0.790 77 A HN 0.403 nan 8.150 nan 0.000 0.478 78 M N -1.717 117.877 119.600 -0.011 0.000 2.347 78 M HA 0.104 4.584 4.480 -0.000 0.000 0.324 78 M C 1.741 178.024 176.300 -0.028 0.000 1.028 78 M CA 0.239 55.529 55.300 -0.016 0.000 0.988 78 M CB 0.422 33.013 32.600 -0.015 0.000 1.528 78 M HN 0.380 nan 8.290 nan 0.000 0.550 79 S N 2.138 117.823 115.700 -0.025 0.000 2.404 79 S HA -0.142 4.328 4.470 -0.000 0.000 0.230 79 S C 1.276 175.855 174.600 -0.035 0.000 1.046 79 S CA 1.951 60.134 58.200 -0.029 0.000 1.135 79 S CB -0.016 63.171 63.200 -0.022 0.000 1.056 79 S HN 0.572 nan 8.310 nan 0.000 0.426 80 A N 1.717 124.520 122.820 -0.029 0.000 3.091 80 A HA 0.561 4.881 4.320 -0.000 0.000 0.264 80 A C -0.390 177.169 177.584 -0.041 0.000 1.673 80 A CA -0.311 51.707 52.037 -0.032 0.000 1.362 80 A CB -0.551 18.437 19.000 -0.019 0.000 1.137 80 A HN 0.520 nan 8.150 nan 0.000 0.617 81 L N 1.180 122.364 121.223 -0.065 0.000 2.322 81 L HA 0.371 4.711 4.340 -0.000 0.000 0.281 81 L C -2.446 174.323 176.870 -0.168 0.000 1.014 81 L CA -2.362 52.423 54.840 -0.091 0.000 0.815 81 L CB 2.242 44.253 42.059 -0.079 0.000 1.247 81 L HN 0.209 nan 8.230 nan 0.000 0.421 82 P HA -0.005 nan 4.420 nan 0.000 0.259 82 P C -0.879 176.000 177.300 -0.703 0.000 1.211 82 P CA 0.156 62.956 63.100 -0.500 0.000 0.810 82 P CB 0.269 31.596 31.700 -0.622 0.000 0.815 83 V N 5.953 125.588 119.914 -0.465 0.000 2.304 83 V HA 0.195 4.315 4.120 -0.000 0.000 0.278 83 V C -0.040 175.885 176.094 -0.281 0.000 1.018 83 V CA -0.689 61.395 62.300 -0.360 0.000 0.814 83 V CB 1.240 32.932 31.823 -0.218 0.000 1.021 83 V HN 0.323 nan 8.190 nan 0.000 0.440 84 L N 6.666 127.727 121.223 -0.271 0.000 2.260 84 L HA 0.564 4.904 4.340 -0.000 0.000 0.289 84 L C 0.037 176.844 176.870 -0.105 0.000 1.057 84 L CA 0.173 54.963 54.840 -0.083 0.000 0.811 84 L CB 1.008 43.150 42.059 0.138 0.000 1.184 84 L HN 0.446 nan 8.230 nan 0.000 0.429 85 M N 5.580 125.103 119.600 -0.129 0.000 2.211 85 M HA 0.340 4.820 4.480 -0.000 0.000 0.356 85 M C -0.644 175.452 176.300 -0.338 0.000 1.216 85 M CA -0.225 54.937 55.300 -0.230 0.000 1.134 85 M CB 1.212 33.653 32.600 -0.266 0.000 1.564 85 M HN 0.359 nan 8.290 nan 0.000 0.463 86 V N 2.328 122.066 119.914 -0.293 0.000 2.516 86 V HA 0.416 4.536 4.120 -0.000 0.000 0.271 86 V C -0.208 175.784 176.094 -0.170 0.000 0.992 86 V CA -0.438 61.690 62.300 -0.286 0.000 0.857 86 V CB 1.592 33.235 31.823 -0.300 0.000 1.047 86 V HN 1.023 nan 8.190 nan 0.000 0.455 87 T N 2.259 116.700 114.554 -0.187 0.000 2.864 87 T HA 0.685 5.035 4.350 -0.000 0.000 0.299 87 T C 0.852 175.540 174.700 -0.019 0.000 1.166 87 T CA 0.434 62.497 62.100 -0.061 0.000 1.007 87 T CB 2.252 71.134 68.868 0.023 0.000 1.219 87 T HN 0.580 nan 8.240 nan 0.000 0.506 88 A N 1.218 124.036 122.820 -0.003 0.000 2.208 88 A HA 0.304 4.624 4.320 -0.000 0.000 0.209 88 A C 0.783 178.357 177.584 -0.017 0.000 1.161 88 A CA 0.413 52.455 52.037 0.009 0.000 0.782 88 A CB -0.554 18.448 19.000 0.003 0.000 0.816 88 A HN 0.730 nan 8.150 nan 0.000 0.477 89 E N 0.380 120.544 120.200 -0.059 0.000 2.299 89 E HA 0.453 4.803 4.350 -0.000 0.000 0.272 89 E C 0.248 176.876 176.600 0.047 0.000 1.043 89 E CA 0.658 56.974 56.400 -0.140 0.000 0.895 89 E CB 0.641 30.068 29.700 -0.455 0.000 1.011 89 E HN 0.242 nan 8.360 nan 0.000 0.432 90 A N 5.272 128.086 122.820 -0.010 0.000 2.661 90 A HA 0.167 4.487 4.320 -0.000 0.000 0.278 90 A C -0.143 177.417 177.584 -0.040 0.000 1.090 90 A CA -0.461 51.596 52.037 0.035 0.000 0.969 90 A CB 0.144 19.178 19.000 0.058 0.000 1.240 90 A HN 0.471 nan 8.150 nan 0.000 0.578 91 K N 1.176 121.524 120.400 -0.088 0.000 2.412 91 K HA 0.079 4.399 4.320 -0.000 0.000 0.281 91 K C 1.043 177.595 176.600 -0.079 0.000 1.027 91 K CA -0.045 56.191 56.287 -0.084 0.000 0.989 91 K CB 1.224 33.661 32.500 -0.104 0.000 0.935 91 K HN 0.397 nan 8.250 nan 0.000 0.475 92 K N 2.896 123.260 120.400 -0.060 0.000 2.015 92 K HA -0.329 3.991 4.320 -0.000 0.000 0.220 92 K C 1.066 177.636 176.600 -0.050 0.000 1.055 92 K CA 2.347 58.600 56.287 -0.057 0.000 0.951 92 K CB 0.054 32.530 32.500 -0.040 0.000 0.725 92 K HN 0.504 nan 8.250 nan 0.000 0.449 93 E N 0.725 120.904 120.200 -0.035 0.000 2.136 93 E HA -0.219 4.131 4.350 -0.000 0.000 0.202 93 E C 1.858 178.465 176.600 0.011 0.000 1.019 93 E CA 1.839 58.231 56.400 -0.013 0.000 0.819 93 E CB -0.324 29.370 29.700 -0.011 0.000 0.739 93 E HN 0.426 nan 8.360 nan 0.000 0.458 94 N N -0.174 118.519 118.700 -0.012 0.000 2.216 94 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 94 N C 1.725 177.311 175.510 0.127 0.000 1.017 94 N CA 0.913 54.001 53.050 0.064 0.000 0.861 94 N CB -0.093 38.260 38.487 -0.224 0.000 0.986 94 N HN 0.134 nan 8.380 nan 0.000 0.428 95 I N 1.717 122.252 120.570 -0.058 0.000 2.286 95 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 95 I C 2.212 178.264 176.117 -0.109 0.000 1.115 95 I CA 0.697 61.862 61.300 -0.225 0.000 1.392 95 I CB -0.326 37.476 38.000 -0.330 0.000 1.065 95 I HN 0.071 nan 8.210 nan 0.000 0.418 96 I N 0.165 120.705 120.570 -0.050 0.000 2.286 96 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 96 I C 2.552 178.674 176.117 0.009 0.000 1.115 96 I CA 1.343 62.628 61.300 -0.025 0.000 1.392 96 I CB -0.502 37.488 38.000 -0.016 0.000 1.065 96 I HN 0.185 nan 8.210 nan 0.000 0.418 97 A N 0.581 123.436 122.820 0.058 0.000 1.968 97 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 97 A C 2.523 180.145 177.584 0.064 0.000 1.169 97 A CA 1.493 53.578 52.037 0.080 0.000 0.638 97 A CB -0.600 18.491 19.000 0.153 0.000 0.812 97 A HN 0.409 nan 8.150 nan 0.000 0.446 98 A N -0.025 122.858 122.820 0.104 0.000 1.898 98 A HA 0.215 4.535 4.320 -0.000 0.000 0.216 98 A C 2.482 180.079 177.584 0.021 0.000 1.181 98 A CA 1.887 53.970 52.037 0.076 0.000 0.620 98 A CB -0.944 18.195 19.000 0.231 0.000 0.819 98 A HN 0.964 nan 8.150 nan 0.000 0.442 99 A N -1.311 121.507 122.820 -0.004 0.000 1.898 99 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 99 A C 2.200 179.777 177.584 -0.013 0.000 1.181 99 A CA 1.714 53.742 52.037 -0.014 0.000 0.620 99 A CB -0.482 18.498 19.000 -0.033 0.000 0.819 99 A HN 0.493 nan 8.150 nan 0.000 0.442 100 Q N 0.001 119.795 119.800 -0.010 0.000 2.050 100 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 100 Q C 2.138 178.127 176.000 -0.018 0.000 0.980 100 Q CA 1.875 57.672 55.803 -0.010 0.000 0.840 100 Q CB -0.483 28.254 28.738 -0.003 0.000 0.898 100 Q HN 0.554 nan 8.270 nan 0.000 0.424 101 A N -0.537 122.268 122.820 -0.025 0.000 2.172 101 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 101 A C 1.288 178.843 177.584 -0.049 0.000 1.154 101 A CA 1.287 53.296 52.037 -0.046 0.000 0.701 101 A CB -0.497 18.457 19.000 -0.077 0.000 0.789 101 A HN 0.592 nan 8.150 nan 0.000 0.465 102 G N -1.822 106.957 108.800 -0.036 0.000 2.207 102 G HA2 0.198 4.158 3.960 -0.000 0.000 0.216 102 G HA3 0.198 4.158 3.960 -0.000 0.000 0.216 102 G C 0.224 175.099 174.900 -0.041 0.000 1.053 102 G CA 0.124 45.203 45.100 -0.035 0.000 0.764 102 G HN 1.528 nan 8.290 nan 0.000 0.495 103 A N 0.050 122.857 122.820 -0.022 0.000 2.498 103 A HA 0.708 5.028 4.320 -0.000 0.000 0.239 103 A C 1.640 179.217 177.584 -0.012 0.000 1.068 103 A CA 1.157 53.188 52.037 -0.012 0.000 0.766 103 A CB 0.382 19.428 19.000 0.077 0.000 1.003 103 A HN 1.065 nan 8.150 nan 0.000 0.497 104 S N 1.383 117.054 115.700 -0.049 0.000 2.345 104 S HA 0.179 4.649 4.470 -0.000 0.000 0.220 104 S C 1.126 175.731 174.600 0.008 0.000 1.031 104 S CA 1.251 59.423 58.200 -0.046 0.000 0.996 104 S CB -0.188 62.938 63.200 -0.123 0.000 0.882 104 S HN 1.254 nan 8.310 nan 0.000 0.445 105 G N -1.384 107.431 108.800 0.025 0.000 2.866 105 G HA2 0.645 4.605 3.960 -0.000 0.000 0.289 105 G HA3 0.645 4.605 3.960 -0.000 0.000 0.289 105 G C -2.083 172.906 174.900 0.148 0.000 1.396 105 G CA -0.560 44.584 45.100 0.074 0.000 0.848 105 G HN 0.190 nan 8.290 nan 0.000 0.515 106 Y N -0.465 119.829 120.300 -0.010 0.000 2.358 106 Y HA 0.515 5.065 4.550 -0.000 0.000 0.324 106 Y C -1.085 174.809 175.900 -0.009 0.000 1.123 106 Y CA -0.627 57.475 58.100 0.003 0.000 1.067 106 Y CB 2.192 40.670 38.460 0.029 0.000 1.230 106 Y HN 0.430 nan 8.280 nan 0.000 0.429 107 V N 6.596 126.402 119.914 -0.179 0.000 2.487 107 V HA 0.483 4.603 4.120 -0.000 0.000 0.298 107 V C -0.624 175.406 176.094 -0.106 0.000 1.028 107 V CA -0.920 61.313 62.300 -0.112 0.000 0.860 107 V CB 1.609 33.279 31.823 -0.254 0.000 0.991 107 V HN 0.559 nan 8.190 nan 0.000 0.427 108 V N 4.885 124.844 119.914 0.076 0.000 2.686 108 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 108 V C 0.228 176.436 176.094 0.190 0.000 1.057 108 V CA -0.790 61.581 62.300 0.119 0.000 1.012 108 V CB 1.554 33.471 31.823 0.156 0.000 1.006 108 V HN 0.804 nan 8.190 nan 0.000 0.477 109 K N 3.790 124.294 120.400 0.173 0.000 2.138 109 K HA 0.510 4.830 4.320 -0.000 0.000 0.263 109 K C -2.562 174.085 176.600 0.077 0.000 0.965 109 K CA -1.540 54.860 56.287 0.189 0.000 0.868 109 K CB 1.088 33.686 32.500 0.163 0.000 1.083 109 K HN 0.450 nan 8.250 nan 0.000 0.443 110 P HA 0.074 nan 4.420 nan 0.000 0.271 110 P C -1.106 176.185 177.300 -0.015 0.000 1.216 110 P CA -0.248 62.806 63.100 -0.077 0.000 0.771 110 P CB 0.277 31.922 31.700 -0.091 0.000 0.864 111 F N -0.838 119.111 119.950 -0.002 0.000 2.575 111 F HA 0.791 5.317 4.527 -0.000 0.000 0.330 111 F C 0.114 175.910 175.800 -0.007 0.000 1.056 111 F CA -1.122 56.874 58.000 -0.006 0.000 0.964 111 F CB 0.614 39.604 39.000 -0.016 0.000 1.258 111 F HN 0.263 nan 8.300 nan 0.000 0.484 112 T N -1.563 113.121 114.554 0.217 0.000 2.943 112 T HA 0.606 4.956 4.350 -0.000 0.000 0.284 112 T C 0.880 175.721 174.700 0.234 0.000 1.015 112 T CA -0.305 61.865 62.100 0.117 0.000 1.042 112 T CB 1.506 70.416 68.868 0.070 0.000 1.055 112 T HN 1.056 nan 8.240 nan 0.000 0.500 113 A N 0.704 123.607 122.820 0.137 0.000 2.178 113 A HA 0.275 4.595 4.320 -0.000 0.000 0.218 113 A C 2.335 179.971 177.584 0.087 0.000 1.157 113 A CA 1.431 53.547 52.037 0.132 0.000 0.689 113 A CB -1.269 17.775 19.000 0.073 0.000 0.787 113 A HN 1.150 nan 8.150 nan 0.000 0.465 114 A N -1.342 121.525 122.820 0.078 0.000 1.861 114 A HA 0.049 4.369 4.320 -0.000 0.000 0.212 114 A C 2.261 179.872 177.584 0.045 0.000 1.199 114 A CA 1.864 53.931 52.037 0.050 0.000 0.613 114 A CB -1.082 17.944 19.000 0.043 0.000 0.846 114 A HN 0.347 nan 8.150 nan 0.000 0.446 115 T N 0.438 115.035 114.554 0.072 0.000 2.652 115 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 115 T C 1.872 176.568 174.700 -0.007 0.000 1.039 115 T CA 1.782 63.914 62.100 0.053 0.000 1.153 115 T CB -0.413 68.515 68.868 0.100 0.000 0.863 115 T HN 0.277 nan 8.240 nan 0.000 0.428 116 L N 1.355 122.563 121.223 -0.024 0.000 2.017 116 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 116 L C 2.452 179.230 176.870 -0.153 0.000 1.073 116 L CA 2.063 56.795 54.840 -0.180 0.000 0.745 116 L CB -0.857 41.021 42.059 -0.301 0.000 0.894 116 L HN 0.336 nan 8.230 nan 0.000 0.432 117 E N -0.611 119.539 120.200 -0.083 0.000 2.058 117 E HA -0.318 4.032 4.350 -0.000 0.000 0.194 117 E C 2.122 178.675 176.600 -0.077 0.000 0.997 117 E CA 1.616 57.968 56.400 -0.079 0.000 0.801 117 E CB -0.290 29.401 29.700 -0.014 0.000 0.746 117 E HN 0.679 nan 8.360 nan 0.000 0.450 118 E N 0.123 120.297 120.200 -0.042 0.000 2.049 118 E HA -0.259 4.091 4.350 -0.000 0.000 0.198 118 E C 1.971 178.539 176.600 -0.053 0.000 1.007 118 E CA 1.532 57.916 56.400 -0.027 0.000 0.809 118 E CB 0.088 29.786 29.700 -0.004 0.000 0.749 118 E HN 0.083 nan 8.360 nan 0.000 0.450 119 K N 0.540 120.895 120.400 -0.075 0.000 2.057 119 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 119 K C 2.378 178.888 176.600 -0.150 0.000 1.049 119 K CA 0.883 57.120 56.287 -0.082 0.000 0.931 119 K CB -0.711 31.742 32.500 -0.079 0.000 0.714 119 K HN 0.299 nan 8.250 nan 0.000 0.440 120 L N 1.593 122.652 121.223 -0.274 0.000 2.081 120 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 120 L C 2.043 178.524 176.870 -0.648 0.000 1.080 120 L CA 1.171 55.666 54.840 -0.575 0.000 0.754 120 L CB -0.498 41.120 42.059 -0.734 0.000 0.893 120 L HN 0.248 nan 8.230 nan 0.000 0.433 121 N N 0.038 118.567 118.700 -0.285 0.000 2.216 121 N HA -0.175 4.565 4.740 -0.000 0.000 0.183 121 N C 1.772 177.297 175.510 0.024 0.000 1.017 121 N CA 0.972 53.993 53.050 -0.049 0.000 0.861 121 N CB -0.094 38.420 38.487 0.046 0.000 0.986 121 N HN 0.322 nan 8.380 nan 0.000 0.428 122 K N 0.963 121.357 120.400 -0.010 0.000 2.362 122 K HA 0.056 4.376 4.320 -0.000 0.000 0.200 122 K C 1.762 178.397 176.600 0.057 0.000 1.046 122 K CA 0.549 56.855 56.287 0.032 0.000 0.952 122 K CB 0.117 32.628 32.500 0.019 0.000 0.753 122 K HN 0.125 nan 8.250 nan 0.000 0.466 123 I N -0.579 120.014 120.570 0.039 0.000 2.494 123 I HA -0.136 4.033 4.170 -0.000 0.000 0.250 123 I C 1.741 178.017 176.117 0.264 0.000 1.112 123 I CA 0.609 61.986 61.300 0.128 0.000 1.438 123 I CB -0.203 37.913 38.000 0.194 0.000 1.111 123 I HN 0.108 nan 8.210 nan 0.000 0.431 124 F N 1.456 121.473 119.950 0.112 0.000 2.171 124 F HA -0.250 4.277 4.527 -0.000 0.000 0.300 124 F C 2.695 178.539 175.800 0.074 0.000 1.090 124 F CA 1.177 59.230 58.000 0.088 0.000 1.293 124 F CB -0.052 38.975 39.000 0.044 0.000 1.013 124 F HN 0.170 nan 8.300 nan 0.000 0.486 125 E N 1.232 121.590 120.200 0.263 0.000 2.072 125 E HA -0.235 4.115 4.350 -0.000 0.000 0.190 125 E C 1.979 178.653 176.600 0.124 0.000 0.982 125 E CA 0.829 57.323 56.400 0.157 0.000 0.803 125 E CB -0.138 29.633 29.700 0.118 0.000 0.755 125 E HN 0.195 nan 8.360 nan 0.000 0.453 126 K N -0.072 120.402 120.400 0.124 0.000 2.589 126 K HA -0.043 4.277 4.320 -0.000 0.000 0.195 126 K C 0.153 176.810 176.600 0.095 0.000 1.040 126 K CA 0.360 56.703 56.287 0.094 0.000 0.950 126 K CB 0.060 32.611 32.500 0.086 0.000 0.781 126 K HN 0.097 nan 8.250 nan 0.000 0.486 127 L N 0.000 121.295 121.223 0.120 0.000 2.949 127 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 127 L CA 0.000 54.900 54.840 0.100 0.000 0.813 127 L CB 0.000 42.136 42.059 0.128 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502