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 3fft_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDESTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL PVLMVTARAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM 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 0.000 177.535 177.584 -0.081 0.000 1.274 2 A CA 0.000 51.852 52.037 -0.308 0.000 0.836 2 A CB 0.000 18.393 19.000 -1.011 0.000 0.831 3 D N 0.578 120.954 120.400 -0.041 0.000 2.450 3 D HA 0.174 4.816 4.640 0.004 0.000 0.247 3 D C 0.846 177.240 176.300 0.158 0.000 1.162 3 D CA 0.183 54.199 54.000 0.027 0.000 0.879 3 D CB 0.847 41.656 40.800 0.014 0.000 1.163 3 D HN 0.343 nan 8.370 nan 0.000 0.472 4 K N 2.898 123.336 120.400 0.062 0.000 2.439 4 K HA -0.044 4.278 4.320 0.004 0.000 0.197 4 K C 0.946 177.662 176.600 0.195 0.000 1.041 4 K CA 0.534 56.848 56.287 0.045 0.000 0.970 4 K CB 0.262 32.683 32.500 -0.132 0.000 0.773 4 K HN 0.512 nan 8.250 nan 0.000 0.479 5 E N 0.523 120.809 120.200 0.143 0.000 2.489 5 E HA -0.008 4.344 4.350 0.004 0.000 0.193 5 E C 0.242 176.926 176.600 0.139 0.000 1.057 5 E CA -0.263 56.211 56.400 0.123 0.000 0.866 5 E CB -0.226 29.505 29.700 0.053 0.000 0.916 5 E HN 0.066 nan 8.360 nan 0.000 0.500 6 L N 2.190 123.523 121.223 0.182 0.000 2.640 6 L HA -0.090 4.252 4.340 0.004 0.000 0.280 6 L C 0.374 177.299 176.870 0.092 0.000 1.229 6 L CA 0.836 55.716 54.840 0.066 0.000 0.919 6 L CB 0.218 42.262 42.059 -0.025 0.000 1.168 6 L HN -0.216 nan 8.230 nan 0.000 0.496 7 K N 5.116 125.501 120.400 -0.025 0.000 2.234 7 K HA 0.301 4.623 4.320 0.004 0.000 0.277 7 K C -1.245 175.398 176.600 0.072 0.000 1.038 7 K CA -0.491 55.812 56.287 0.027 0.000 0.888 7 K CB 0.401 32.796 32.500 -0.174 0.000 1.091 7 K HN 0.419 nan 8.250 nan 0.000 0.467 8 F N 3.784 123.839 119.950 0.175 0.000 2.422 8 F HA 0.353 4.881 4.527 0.002 0.000 0.333 8 F C -0.078 175.922 175.800 0.333 0.000 1.095 8 F CA -0.969 57.166 58.000 0.225 0.000 1.038 8 F CB 1.172 40.211 39.000 0.064 0.000 1.156 8 F HN 0.313 nan 8.300 nan 0.000 0.483 9 L N 4.029 125.489 121.223 0.395 0.000 2.305 9 L HA 0.656 4.999 4.340 0.004 0.000 0.284 9 L C -1.116 175.842 176.870 0.146 0.000 1.013 9 L CA -0.546 54.382 54.840 0.146 0.000 0.819 9 L CB 1.383 43.271 42.059 -0.284 0.000 1.227 9 L HN 0.341 nan 8.230 nan 0.000 0.417 10 V N 6.120 126.107 119.914 0.122 0.000 2.347 10 V HA 0.478 4.600 4.120 0.004 0.000 0.280 10 V C -0.465 175.655 176.094 0.044 0.000 1.021 10 V CA -0.613 61.742 62.300 0.092 0.000 0.847 10 V CB 1.610 33.487 31.823 0.090 0.000 0.990 10 V HN 0.498 nan 8.190 nan 0.000 0.444 11 V N 4.387 124.316 119.914 0.025 0.000 2.378 11 V HA 0.655 4.778 4.120 0.004 0.000 0.288 11 V C -0.512 175.592 176.094 0.017 0.000 1.016 11 V CA -0.332 61.971 62.300 0.005 0.000 0.840 11 V CB 1.542 33.350 31.823 -0.025 0.000 0.994 11 V HN 0.919 nan 8.190 nan 0.000 0.431 12 D N 2.659 123.074 120.400 0.024 0.000 2.706 12 D HA 0.138 4.780 4.640 0.004 0.000 0.225 12 D C -0.318 176.001 176.300 0.031 0.000 1.241 12 D CA -0.281 53.740 54.000 0.034 0.000 0.784 12 D CB 2.792 43.620 40.800 0.047 0.000 1.521 12 D HN 0.615 nan 8.370 nan 0.000 0.461 13 D N 0.931 121.351 120.400 0.033 0.000 2.355 13 D HA -0.039 4.604 4.640 0.004 0.000 0.218 13 D C -0.181 176.136 176.300 0.028 0.000 1.004 13 D CA 0.483 54.500 54.000 0.028 0.000 0.880 13 D CB 0.361 41.179 40.800 0.029 0.000 0.911 13 D HN 0.335 nan 8.370 nan 0.000 0.528 14 E N 0.555 120.774 120.200 0.032 0.000 2.134 14 E HA 0.202 4.555 4.350 0.004 0.000 0.278 14 E C 0.802 177.420 176.600 0.030 0.000 0.959 14 E CA -0.311 56.106 56.400 0.029 0.000 0.783 14 E CB 1.702 31.420 29.700 0.030 0.000 1.095 14 E HN 0.084 nan 8.360 nan 0.000 0.399 15 S N 1.867 117.582 115.700 0.025 0.000 2.402 15 S HA -0.183 4.289 4.470 0.004 0.000 0.229 15 S C 1.778 176.393 174.600 0.024 0.000 1.021 15 S CA 1.362 59.577 58.200 0.025 0.000 0.974 15 S CB -0.242 62.970 63.200 0.020 0.000 0.800 15 S HN 0.446 nan 8.310 nan 0.000 0.484 16 T N 2.314 116.880 114.554 0.020 0.000 2.665 16 T HA -0.121 4.231 4.350 0.004 0.000 0.268 16 T C 1.735 176.449 174.700 0.022 0.000 1.035 16 T CA 1.967 64.076 62.100 0.014 0.000 1.151 16 T CB -0.474 68.398 68.868 0.006 0.000 0.862 16 T HN 0.417 nan 8.240 nan 0.000 0.438 17 M N 1.129 120.751 119.600 0.037 0.000 2.132 17 M HA 0.051 4.534 4.480 0.004 0.000 0.263 17 M C 2.091 178.440 176.300 0.081 0.000 1.065 17 M CA 1.426 56.766 55.300 0.068 0.000 1.122 17 M CB -0.381 32.271 32.600 0.086 0.000 1.365 17 M HN 0.023 nan 8.290 nan 0.000 0.411 18 R N -0.912 119.624 120.500 0.061 0.000 2.091 18 R HA -0.156 4.186 4.340 0.004 0.000 0.238 18 R C 2.444 178.775 176.300 0.052 0.000 1.136 18 R CA 1.755 57.889 56.100 0.057 0.000 0.959 18 R CB -0.504 29.824 30.300 0.046 0.000 0.856 18 R HN 0.386 nan 8.270 nan 0.000 0.437 19 R N 0.900 121.424 120.500 0.040 0.000 2.081 19 R HA -0.071 4.271 4.340 0.004 0.000 0.235 19 R C 2.230 178.547 176.300 0.029 0.000 1.131 19 R CA 1.226 57.343 56.100 0.030 0.000 0.960 19 R CB -0.241 30.070 30.300 0.019 0.000 0.856 19 R HN 0.137 nan 8.270 nan 0.000 0.436 20 I N -0.215 120.374 120.570 0.032 0.000 2.118 20 I HA -0.343 3.829 4.170 0.004 0.000 0.241 20 I C 2.112 178.275 176.117 0.076 0.000 1.070 20 I CA 1.467 62.786 61.300 0.031 0.000 1.327 20 I CB -0.293 37.707 38.000 0.000 0.000 1.034 20 I HN 0.044 nan 8.210 nan 0.000 0.405 21 V N 0.574 120.557 119.914 0.115 0.000 2.343 21 V HA -0.285 3.837 4.120 0.004 0.000 0.247 21 V C 2.588 178.698 176.094 0.027 0.000 1.051 21 V CA 1.977 64.338 62.300 0.101 0.000 1.036 21 V CB -0.867 31.011 31.823 0.092 0.000 0.654 21 V HN 0.414 nan 8.190 nan 0.000 0.451 22 R N 0.418 120.934 120.500 0.027 0.000 2.073 22 R HA -0.207 4.136 4.340 0.004 0.000 0.234 22 R C 2.170 178.472 176.300 0.003 0.000 1.134 22 R CA 2.362 58.467 56.100 0.009 0.000 0.952 22 R CB -0.336 29.981 30.300 0.028 0.000 0.850 22 R HN 0.597 nan 8.270 nan 0.000 0.433 23 N N 0.195 118.903 118.700 0.013 0.000 2.120 23 N HA -0.129 4.613 4.740 0.004 0.000 0.188 23 N C 1.810 177.325 175.510 0.008 0.000 1.024 23 N CA 1.331 54.386 53.050 0.009 0.000 0.852 23 N CB -0.091 38.401 38.487 0.007 0.000 1.003 23 N HN 0.157 nan 8.380 nan 0.000 0.424 24 L N 0.332 121.566 121.223 0.020 0.000 2.012 24 L HA -0.188 4.154 4.340 0.004 0.000 0.210 24 L C 2.021 178.898 176.870 0.011 0.000 1.073 24 L CA 1.043 55.900 54.840 0.028 0.000 0.748 24 L CB -0.481 41.621 42.059 0.073 0.000 0.891 24 L HN 0.242 nan 8.230 nan 0.000 0.431 25 L N -0.279 120.926 121.223 -0.029 0.000 2.083 25 L HA -0.230 4.113 4.340 0.004 0.000 0.209 25 L C 2.700 179.591 176.870 0.036 0.000 1.083 25 L CA 1.254 56.066 54.840 -0.047 0.000 0.752 25 L CB -0.418 41.479 42.059 -0.270 0.000 0.899 25 L HN 0.260 nan 8.230 nan 0.000 0.433 26 K N 0.346 120.749 120.400 0.005 0.000 2.057 26 K HA -0.261 4.061 4.320 0.004 0.000 0.207 26 K C 2.056 178.641 176.600 -0.025 0.000 1.049 26 K CA 1.595 57.881 56.287 -0.002 0.000 0.931 26 K CB 0.060 32.560 32.500 0.000 0.000 0.714 26 K HN 0.055 nan 8.250 nan 0.000 0.440 27 E N 0.958 121.150 120.200 -0.014 0.000 2.118 27 E HA -0.146 4.206 4.350 0.004 0.000 0.195 27 E C 1.622 178.198 176.600 -0.040 0.000 0.992 27 E CA 1.250 57.638 56.400 -0.021 0.000 0.804 27 E CB -0.155 29.543 29.700 -0.004 0.000 0.741 27 E HN 0.399 nan 8.360 nan 0.000 0.458 28 L N -1.261 119.945 121.223 -0.029 0.000 2.610 28 L HA 0.160 4.503 4.340 0.004 0.000 0.232 28 L C 1.429 178.100 176.870 -0.332 0.000 1.149 28 L CA 0.554 55.355 54.840 -0.065 0.000 0.872 28 L CB -0.147 41.991 42.059 0.132 0.000 0.992 28 L HN 0.486 nan 8.230 nan 0.000 0.447 29 G N -0.603 108.017 108.800 -0.300 0.000 2.163 29 G HA2 -0.262 3.700 3.960 0.004 0.000 0.213 29 G HA3 -0.262 3.700 3.960 0.004 0.000 0.213 29 G C -0.052 174.585 174.900 -0.439 0.000 0.991 29 G CA -0.619 44.249 45.100 -0.387 0.000 0.653 29 G HN 0.153 nan 8.290 nan 0.000 0.518 30 F N 1.843 121.759 119.950 -0.057 0.000 2.313 30 F HA 0.494 5.024 4.527 0.005 0.000 0.369 30 F C 1.054 176.825 175.800 -0.048 0.000 1.109 30 F CA -1.173 56.796 58.000 -0.051 0.000 1.132 30 F CB 1.014 39.898 39.000 -0.194 0.000 1.291 30 F HN -0.061 nan 8.300 nan 0.000 0.496 31 N N 1.178 119.964 118.700 0.144 0.000 2.282 31 N HA -0.052 4.691 4.740 0.004 0.000 0.185 31 N C 0.164 175.742 175.510 0.113 0.000 1.099 31 N CA 0.165 53.269 53.050 0.091 0.000 0.878 31 N CB 0.206 38.720 38.487 0.046 0.000 0.993 31 N HN 0.320 nan 8.380 nan 0.000 0.481 32 N N 1.602 120.403 118.700 0.169 0.000 2.807 32 N HA 0.129 4.872 4.740 0.004 0.000 0.259 32 N C -1.426 174.212 175.510 0.214 0.000 1.149 32 N CA 0.090 53.232 53.050 0.154 0.000 1.042 32 N CB 0.005 38.575 38.487 0.138 0.000 1.367 32 N HN -0.217 nan 8.380 nan 0.000 0.516 33 V N 2.212 122.231 119.914 0.175 0.000 2.686 33 V HA 0.461 4.583 4.120 0.004 0.000 0.306 33 V C -0.338 175.868 176.094 0.187 0.000 1.065 33 V CA -0.855 61.572 62.300 0.211 0.000 0.894 33 V CB 2.120 34.021 31.823 0.130 0.000 1.004 33 V HN 0.316 nan 8.190 nan 0.000 0.424 34 E N 2.470 122.825 120.200 0.257 0.000 2.339 34 E HA 0.689 5.041 4.350 0.004 0.000 0.262 34 E C -1.027 175.669 176.600 0.161 0.000 0.934 34 E CA -0.814 55.717 56.400 0.218 0.000 0.802 34 E CB 2.776 32.664 29.700 0.313 0.000 1.275 34 E HN 0.703 nan 8.360 nan 0.000 0.427 35 E N -0.225 120.039 120.200 0.106 0.000 2.288 35 E HA 0.742 5.094 4.350 0.004 0.000 0.268 35 E C -1.290 175.331 176.600 0.034 0.000 0.885 35 E CA -0.976 55.462 56.400 0.065 0.000 0.767 35 E CB 2.382 32.116 29.700 0.057 0.000 1.220 35 E HN 0.478 nan 8.360 nan 0.000 0.427 36 A N 1.333 124.161 122.820 0.013 0.000 2.515 36 A HA 0.332 4.654 4.320 0.004 0.000 0.298 36 A C -0.046 177.540 177.584 0.002 0.000 1.059 36 A CA -0.665 51.369 52.037 -0.005 0.000 0.698 36 A CB 1.103 20.076 19.000 -0.044 0.000 1.289 36 A HN 0.831 nan 8.150 nan 0.000 0.404 37 E N 0.324 120.526 120.200 0.003 0.000 2.476 37 E HA 0.273 4.625 4.350 0.004 0.000 0.199 37 E C -0.244 176.361 176.600 0.008 0.000 1.021 37 E CA 0.630 57.035 56.400 0.010 0.000 0.907 37 E CB 0.096 29.804 29.700 0.012 0.000 0.974 37 E HN 0.695 nan 8.360 nan 0.000 0.489 38 D N -1.918 118.480 120.400 -0.003 0.000 2.713 38 D HA 0.177 4.820 4.640 0.004 0.000 0.306 38 D C 0.780 177.067 176.300 -0.022 0.000 1.299 38 D CA -0.354 53.644 54.000 -0.004 0.000 0.823 38 D CB 0.249 41.051 40.800 0.003 0.000 1.353 38 D HN -0.125 nan 8.370 nan 0.000 0.447 39 G N -0.614 108.170 108.800 -0.027 0.000 2.422 39 G HA2 -0.115 3.847 3.960 0.004 0.000 0.218 39 G HA3 -0.115 3.847 3.960 0.004 0.000 0.218 39 G C 1.267 176.140 174.900 -0.045 0.000 1.140 39 G CA 1.074 46.147 45.100 -0.046 0.000 0.775 39 G HN 0.292 nan 8.290 nan 0.000 0.545 40 V N 1.168 121.064 119.914 -0.030 0.000 2.270 40 V HA -0.164 3.958 4.120 0.004 0.000 0.245 40 V C 2.533 178.610 176.094 -0.029 0.000 1.043 40 V CA 2.242 64.526 62.300 -0.027 0.000 1.014 40 V CB -0.434 31.380 31.823 -0.015 0.000 0.645 40 V HN 0.362 nan 8.190 nan 0.000 0.447 41 D N 0.182 120.568 120.400 -0.024 0.000 2.133 41 D HA -0.184 4.459 4.640 0.004 0.000 0.195 41 D C 2.092 178.364 176.300 -0.046 0.000 0.997 41 D CA 1.737 55.723 54.000 -0.024 0.000 0.840 41 D CB -0.142 40.649 40.800 -0.014 0.000 0.947 41 D HN 0.392 nan 8.370 nan 0.000 0.452 42 A N -0.082 122.699 122.820 -0.064 0.000 1.873 42 A HA -0.071 4.251 4.320 0.004 0.000 0.215 42 A C 2.488 179.995 177.584 -0.128 0.000 1.186 42 A CA 1.074 53.045 52.037 -0.111 0.000 0.616 42 A CB -0.840 18.094 19.000 -0.109 0.000 0.823 42 A HN 0.344 nan 8.150 nan 0.000 0.442 43 L N -0.334 120.835 121.223 -0.089 0.000 2.083 43 L HA -0.241 4.102 4.340 0.004 0.000 0.209 43 L C 2.325 179.162 176.870 -0.054 0.000 1.083 43 L CA 1.644 56.440 54.840 -0.075 0.000 0.752 43 L CB -0.687 41.339 42.059 -0.056 0.000 0.899 43 L HN 0.504 nan 8.230 nan 0.000 0.433 44 N N -0.279 118.396 118.700 -0.040 0.000 2.069 44 N HA -0.212 4.530 4.740 0.004 0.000 0.191 44 N C 1.779 177.284 175.510 -0.009 0.000 1.031 44 N CA 1.218 54.258 53.050 -0.018 0.000 0.852 44 N CB 0.001 38.483 38.487 -0.009 0.000 1.018 44 N HN 0.296 nan 8.380 nan 0.000 0.423 45 K N 0.713 121.089 120.400 -0.040 0.000 2.057 45 K HA -0.042 4.280 4.320 0.004 0.000 0.206 45 K C 2.036 178.634 176.600 -0.004 0.000 1.050 45 K CA 0.720 56.998 56.287 -0.015 0.000 0.935 45 K CB -0.167 32.274 32.500 -0.097 0.000 0.715 45 K HN 0.195 nan 8.250 nan 0.000 0.439 46 L N 1.527 122.659 121.223 -0.152 0.000 2.042 46 L HA -0.235 4.108 4.340 0.004 0.000 0.210 46 L C 2.938 179.841 176.870 0.054 0.000 1.076 46 L CA 1.241 56.032 54.840 -0.082 0.000 0.749 46 L CB -0.586 41.392 42.059 -0.135 0.000 0.893 46 L HN 0.325 nan 8.230 nan 0.000 0.432 47 Q N 0.963 120.776 119.800 0.022 0.000 2.135 47 Q HA -0.239 4.103 4.340 0.004 0.000 0.204 47 Q C 2.075 178.109 176.000 0.056 0.000 0.981 47 Q CA 2.009 57.830 55.803 0.030 0.000 0.856 47 Q CB -0.150 28.595 28.738 0.012 0.000 0.902 47 Q HN 0.487 nan 8.270 nan 0.000 0.425 48 A N 0.547 123.418 122.820 0.084 0.000 2.070 48 A HA 0.211 4.534 4.320 0.004 0.000 0.220 48 A C 1.153 178.795 177.584 0.097 0.000 1.159 48 A CA 1.501 53.594 52.037 0.093 0.000 0.656 48 A CB -0.891 18.180 19.000 0.117 0.000 0.800 48 A HN 0.794 nan 8.150 nan 0.000 0.453 49 G N -4.019 104.868 108.800 0.145 0.000 2.699 49 G HA2 0.405 4.367 3.960 0.004 0.000 0.686 49 G HA3 0.405 4.367 3.960 0.004 0.000 0.686 49 G C 0.964 175.885 174.900 0.034 0.000 1.301 49 G CA 0.347 45.506 45.100 0.099 0.000 0.816 49 G HN 2.097 nan 8.290 nan 0.000 0.595 50 G N -1.498 107.292 108.800 -0.016 0.000 2.213 50 G HA2 -0.131 3.832 3.960 0.004 0.000 0.236 50 G HA3 -0.131 3.832 3.960 0.004 0.000 0.236 50 G C 0.593 175.377 174.900 -0.194 0.000 0.991 50 G CA 0.936 45.955 45.100 -0.136 0.000 0.629 50 G HN 1.736 nan 8.290 nan 0.000 0.517 51 Y N 0.670 120.959 120.300 -0.017 0.000 2.411 51 Y HA 0.435 4.989 4.550 0.007 0.000 0.333 51 Y C 1.656 177.519 175.900 -0.062 0.000 1.186 51 Y CA 1.152 59.234 58.100 -0.031 0.000 1.381 51 Y CB 1.555 40.001 38.460 -0.024 0.000 1.273 51 Y HN 0.146 nan 8.280 nan 0.000 0.546 52 G N 1.966 110.792 108.800 0.044 0.000 3.274 52 G HA2 0.183 4.145 3.960 0.004 0.000 0.250 52 G HA3 0.183 4.145 3.960 0.004 0.000 0.250 52 G C -0.970 173.889 174.900 -0.068 0.000 1.024 52 G CA 0.168 45.246 45.100 -0.036 0.000 0.840 52 G HN 0.412 nan 8.290 nan 0.000 0.522 53 F N 0.542 120.333 119.950 -0.265 0.000 2.639 53 F HA 0.509 5.037 4.527 0.001 0.000 0.320 53 F C -1.386 174.314 175.800 -0.167 0.000 1.128 53 F CA -0.980 56.815 58.000 -0.343 0.000 1.037 53 F CB 1.936 40.409 39.000 -0.879 0.000 1.288 53 F HN -0.122 nan 8.300 nan 0.000 0.463 54 V N 6.478 126.385 119.914 -0.011 0.000 2.448 54 V HA 0.545 4.667 4.120 0.004 0.000 0.295 54 V C -0.279 175.924 176.094 0.181 0.000 1.025 54 V CA -0.657 61.683 62.300 0.066 0.000 0.859 54 V CB 1.853 33.619 31.823 -0.094 0.000 0.988 54 V HN 0.542 nan 8.190 nan 0.000 0.431 55 I N 3.525 124.225 120.570 0.217 0.000 2.389 55 I HA 0.560 4.733 4.170 0.004 0.000 0.288 55 I C -0.064 176.077 176.117 0.040 0.000 0.999 55 I CA -0.037 61.351 61.300 0.147 0.000 1.129 55 I CB 1.836 39.929 38.000 0.154 0.000 1.288 55 I HN 0.603 nan 8.210 nan 0.000 0.444 56 S N 4.101 119.790 115.700 -0.019 0.000 2.538 56 S HA 0.333 4.805 4.470 0.004 0.000 0.288 56 S C -0.856 173.717 174.600 -0.046 0.000 1.108 56 S CA -0.648 57.528 58.200 -0.040 0.000 0.971 56 S CB 1.722 64.877 63.200 -0.074 0.000 1.041 56 S HN 0.658 nan 8.310 nan 0.000 0.483 57 D N 1.962 122.358 120.400 -0.005 0.000 2.371 57 D HA 0.182 4.824 4.640 0.004 0.000 0.242 57 D C 0.485 176.842 176.300 0.096 0.000 1.218 57 D CA -0.196 53.828 54.000 0.041 0.000 0.945 57 D CB 0.385 41.218 40.800 0.056 0.000 1.137 57 D HN 0.561 nan 8.370 nan 0.000 0.464 58 W N 1.103 122.365 121.300 -0.064 0.000 3.008 58 W HA 0.162 4.827 4.660 0.008 0.000 0.273 58 W C -0.274 176.232 176.519 -0.021 0.000 1.012 58 W CA 0.105 57.424 57.345 -0.044 0.000 1.885 58 W CB -0.776 28.660 29.460 -0.039 0.000 1.150 58 W HN 0.256 nan 8.180 nan 0.000 0.564 59 N N 2.173 121.066 118.700 0.321 0.000 2.400 59 N HA 0.131 4.873 4.740 0.004 0.000 0.267 59 N C -0.441 175.142 175.510 0.121 0.000 1.208 59 N CA 0.885 54.043 53.050 0.181 0.000 0.951 59 N CB -0.084 38.434 38.487 0.052 0.000 1.227 59 N HN 0.076 nan 8.380 nan 0.000 0.488 60 M N 2.042 121.710 119.600 0.113 0.000 2.470 60 M HA 0.416 4.898 4.480 0.004 0.000 0.285 60 M C -2.490 173.843 176.300 0.054 0.000 1.213 60 M CA -1.719 53.620 55.300 0.066 0.000 0.901 60 M CB 3.063 35.693 32.600 0.051 0.000 1.718 60 M HN 0.132 nan 8.290 nan 0.000 0.469 61 P HA 0.352 nan 4.420 nan 0.000 0.274 61 P C -0.444 176.868 177.300 0.021 0.000 1.256 61 P CA 0.107 63.224 63.100 0.029 0.000 0.795 61 P CB 0.678 32.392 31.700 0.022 0.000 1.038 62 N N -2.053 116.657 118.700 0.017 0.000 1.823 62 N HA -0.213 4.529 4.740 0.004 0.000 0.214 62 N C 0.201 175.714 175.510 0.005 0.000 0.706 62 N CA 1.893 54.948 53.050 0.009 0.000 4.239 62 N CB -1.204 37.285 38.487 0.005 0.000 0.705 62 N HN 0.620 nan 8.380 nan 0.000 0.239 63 M N 1.933 121.535 119.600 0.003 0.000 2.238 63 M HA 0.210 4.693 4.480 0.004 0.000 0.278 63 M C -1.528 174.771 176.300 -0.001 0.000 1.040 63 M CA -0.600 54.697 55.300 -0.005 0.000 0.969 63 M CB 1.495 34.081 32.600 -0.023 0.000 1.694 63 M HN 0.254 nan 8.290 nan 0.000 0.472 64 D N 3.026 123.435 120.400 0.016 0.000 2.363 64 D HA 0.276 4.919 4.640 0.004 0.000 0.240 64 D C 1.130 177.390 176.300 -0.068 0.000 1.236 64 D CA 0.084 54.107 54.000 0.038 0.000 0.927 64 D CB 0.695 41.583 40.800 0.147 0.000 1.150 64 D HN 0.666 nan 8.370 nan 0.000 0.458 65 G N -0.382 108.351 108.800 -0.112 0.000 2.484 65 G HA2 -0.140 3.822 3.960 0.004 0.000 0.218 65 G HA3 -0.140 3.822 3.960 0.004 0.000 0.218 65 G C 1.339 175.975 174.900 -0.440 0.000 1.130 65 G CA 0.036 44.997 45.100 -0.232 0.000 0.784 65 G HN 0.471 nan 8.290 nan 0.000 0.543 66 L N 0.041 120.822 121.223 -0.736 0.000 2.056 66 L HA 0.007 4.349 4.340 0.004 0.000 0.207 66 L C 2.717 179.384 176.870 -0.339 0.000 1.078 66 L CA 1.230 55.639 54.840 -0.718 0.000 0.749 66 L CB -0.158 41.365 42.059 -0.893 0.000 0.901 66 L HN 0.186 nan 8.230 nan 0.000 0.433 67 E N -0.111 119.953 120.200 -0.226 0.000 2.106 67 E HA -0.234 4.118 4.350 0.004 0.000 0.192 67 E C 2.042 178.565 176.600 -0.128 0.000 0.984 67 E CA 0.917 57.238 56.400 -0.132 0.000 0.806 67 E CB -0.265 29.390 29.700 -0.076 0.000 0.750 67 E HN 0.332 nan 8.360 nan 0.000 0.458 68 L N 1.172 122.310 121.223 -0.143 0.000 2.012 68 L HA -0.175 4.167 4.340 0.004 0.000 0.210 68 L C 2.345 179.133 176.870 -0.137 0.000 1.073 68 L CA 1.420 56.184 54.840 -0.126 0.000 0.748 68 L CB -0.843 41.142 42.059 -0.123 0.000 0.891 68 L HN 0.135 nan 8.230 nan 0.000 0.431 69 L N -0.253 120.865 121.223 -0.176 0.000 1.994 69 L HA -0.220 4.122 4.340 0.004 0.000 0.208 69 L C 2.462 179.249 176.870 -0.137 0.000 1.071 69 L CA 1.958 56.697 54.840 -0.169 0.000 0.745 69 L CB -0.836 41.096 42.059 -0.212 0.000 0.892 69 L HN 0.274 nan 8.230 nan 0.000 0.431 70 K N -1.040 119.278 120.400 -0.136 0.000 2.032 70 K HA -0.153 4.170 4.320 0.004 0.000 0.209 70 K C 1.895 178.446 176.600 -0.082 0.000 1.048 70 K CA 2.052 58.279 56.287 -0.101 0.000 0.927 70 K CB -0.601 31.843 32.500 -0.094 0.000 0.712 70 K HN 0.429 nan 8.250 nan 0.000 0.441 71 T N 1.901 116.405 114.554 -0.082 0.000 2.635 71 T HA -0.182 4.171 4.350 0.004 0.000 0.267 71 T C 1.942 176.601 174.700 -0.068 0.000 1.040 71 T CA 1.543 63.603 62.100 -0.068 0.000 1.156 71 T CB -0.327 68.501 68.868 -0.067 0.000 0.863 71 T HN 0.142 nan 8.240 nan 0.000 0.430 72 I N 0.432 120.953 120.570 -0.082 0.000 2.163 72 I HA -0.205 3.967 4.170 0.004 0.000 0.243 72 I C 2.875 178.947 176.117 -0.075 0.000 1.085 72 I CA 1.286 62.536 61.300 -0.083 0.000 1.347 72 I CB -0.277 37.661 38.000 -0.104 0.000 1.044 72 I HN 0.076 nan 8.210 nan 0.000 0.408 73 R N 0.633 121.085 120.500 -0.079 0.000 2.115 73 R HA -0.019 4.323 4.340 0.004 0.000 0.230 73 R C 2.098 178.365 176.300 -0.055 0.000 1.111 73 R CA 1.355 57.413 56.100 -0.070 0.000 0.976 73 R CB -0.547 29.709 30.300 -0.073 0.000 0.870 73 R HN 0.372 nan 8.270 nan 0.000 0.445 74 A N 0.648 123.437 122.820 -0.052 0.000 2.208 74 A HA -0.037 4.285 4.320 0.004 0.000 0.209 74 A C 0.500 178.061 177.584 -0.037 0.000 1.161 74 A CA 0.056 52.068 52.037 -0.042 0.000 0.782 74 A CB 0.038 19.014 19.000 -0.040 0.000 0.816 74 A HN 0.054 nan 8.150 nan 0.000 0.477 75 D N -0.414 119.961 120.400 -0.041 0.000 2.280 75 D HA 0.368 5.011 4.640 0.004 0.000 0.236 75 D C 1.268 177.549 176.300 -0.032 0.000 1.082 75 D CA 0.325 54.304 54.000 -0.034 0.000 0.834 75 D CB 1.535 42.313 40.800 -0.037 0.000 1.100 75 D HN 0.045 nan 8.370 nan 0.000 0.486 76 G N 2.886 111.670 108.800 -0.026 0.000 2.470 76 G HA2 -0.203 3.760 3.960 0.004 0.000 0.220 76 G HA3 -0.203 3.760 3.960 0.004 0.000 0.220 76 G C 1.265 176.152 174.900 -0.022 0.000 1.121 76 G CA 0.875 45.961 45.100 -0.023 0.000 0.766 76 G HN 0.578 nan 8.290 nan 0.000 0.553 77 A N 0.540 123.348 122.820 -0.020 0.000 2.119 77 A HA 0.314 4.637 4.320 0.004 0.000 0.216 77 A C 1.966 179.538 177.584 -0.020 0.000 1.152 77 A CA 1.475 53.502 52.037 -0.016 0.000 0.708 77 A CB -0.267 18.726 19.000 -0.011 0.000 0.805 77 A HN 0.663 nan 8.150 nan 0.000 0.460 78 M N -2.541 117.041 119.600 -0.030 0.000 3.056 78 M HA 0.200 4.682 4.480 0.004 0.000 0.457 78 M C 0.848 177.115 176.300 -0.056 0.000 1.407 78 M CA 0.599 55.875 55.300 -0.040 0.000 0.797 78 M CB -0.138 32.438 32.600 -0.041 0.000 1.522 78 M HN 0.145 nan 8.290 nan 0.000 0.531 79 S N 0.751 116.421 115.700 -0.050 0.000 2.447 79 S HA 0.088 4.561 4.470 0.004 0.000 0.233 79 S C 1.570 176.131 174.600 -0.065 0.000 1.006 79 S CA 0.985 59.152 58.200 -0.056 0.000 0.957 79 S CB -0.248 62.925 63.200 -0.044 0.000 0.773 79 S HN 0.648 nan 8.310 nan 0.000 0.507 80 A N 0.318 123.100 122.820 -0.063 0.000 2.308 80 A HA 0.512 4.835 4.320 0.004 0.000 0.217 80 A C 0.558 178.081 177.584 -0.102 0.000 1.216 80 A CA -0.470 51.524 52.037 -0.071 0.000 0.864 80 A CB -0.266 18.704 19.000 -0.051 0.000 0.902 80 A HN 0.433 nan 8.150 nan 0.000 0.499 81 L N 1.825 122.979 121.223 -0.114 0.000 2.584 81 L HA 0.192 4.534 4.340 0.004 0.000 0.272 81 L C -2.369 174.348 176.870 -0.255 0.000 1.195 81 L CA -1.560 53.184 54.840 -0.160 0.000 0.920 81 L CB 0.053 42.032 42.059 -0.133 0.000 1.173 81 L HN 0.026 nan 8.230 nan 0.000 0.489 82 P HA 0.096 nan 4.420 nan 0.000 0.264 82 P C -1.247 175.645 177.300 -0.679 0.000 1.193 82 P CA 0.047 62.765 63.100 -0.636 0.000 0.763 82 P CB 0.603 31.622 31.700 -1.136 0.000 0.810 83 V N 4.882 124.527 119.914 -0.449 0.000 2.447 83 V HA 0.225 4.348 4.120 0.004 0.000 0.292 83 V C -0.353 175.629 176.094 -0.187 0.000 1.021 83 V CA -0.667 61.459 62.300 -0.289 0.000 0.850 83 V CB 1.638 33.342 31.823 -0.198 0.000 1.005 83 V HN 0.334 nan 8.190 nan 0.000 0.426 84 L N 6.606 127.781 121.223 -0.080 0.000 2.257 84 L HA 0.585 4.927 4.340 0.004 0.000 0.290 84 L C 0.031 176.856 176.870 -0.074 0.000 1.044 84 L CA -0.044 54.791 54.840 -0.007 0.000 0.810 84 L CB 1.144 43.289 42.059 0.145 0.000 1.193 84 L HN 0.508 nan 8.230 nan 0.000 0.425 85 M N 5.738 125.253 119.600 -0.142 0.000 2.200 85 M HA 0.290 4.772 4.480 0.004 0.000 0.355 85 M C -0.628 175.470 176.300 -0.337 0.000 1.283 85 M CA -0.078 55.064 55.300 -0.263 0.000 1.124 85 M CB 0.892 33.251 32.600 -0.401 0.000 1.625 85 M HN 0.296 nan 8.290 nan 0.000 0.463 86 V N 2.886 122.644 119.914 -0.260 0.000 2.419 86 V HA 0.574 4.696 4.120 0.004 0.000 0.287 86 V C -0.114 175.904 176.094 -0.126 0.000 1.017 86 V CA -0.426 61.725 62.300 -0.250 0.000 0.844 86 V CB 1.681 33.337 31.823 -0.279 0.000 1.011 86 V HN 0.993 nan 8.190 nan 0.000 0.429 87 T N 2.726 117.213 114.554 -0.112 0.000 2.889 87 T HA 0.616 4.968 4.350 0.004 0.000 0.315 87 T C 0.771 175.491 174.700 0.034 0.000 1.291 87 T CA 0.485 62.576 62.100 -0.015 0.000 1.028 87 T CB 2.081 70.959 68.868 0.016 0.000 1.235 87 T HN 0.654 nan 8.240 nan 0.000 0.491 88 A N 2.764 125.607 122.820 0.037 0.000 2.119 88 A HA 0.233 4.555 4.320 0.004 0.000 0.216 88 A C 1.161 178.748 177.584 0.005 0.000 1.152 88 A CA 0.377 52.433 52.037 0.032 0.000 0.708 88 A CB -0.305 18.703 19.000 0.014 0.000 0.805 88 A HN 0.731 nan 8.150 nan 0.000 0.460 89 R N 0.025 120.500 120.500 -0.041 0.000 2.446 89 R HA 0.245 4.587 4.340 0.004 0.000 0.314 89 R C 0.527 176.876 176.300 0.082 0.000 1.003 89 R CA 0.503 56.543 56.100 -0.100 0.000 1.018 89 R CB 0.282 30.349 30.300 -0.388 0.000 0.945 89 R HN 0.322 nan 8.270 nan 0.000 0.419 90 A N 3.719 126.551 122.820 0.021 0.000 2.508 90 A HA 0.089 4.412 4.320 0.004 0.000 0.250 90 A C 0.148 177.721 177.584 -0.018 0.000 1.208 90 A CA -0.234 51.828 52.037 0.043 0.000 0.960 90 A CB 0.391 19.413 19.000 0.038 0.000 1.099 90 A HN 0.506 nan 8.150 nan 0.000 0.542 91 K N 0.859 121.229 120.400 -0.050 0.000 2.401 91 K HA 0.082 4.404 4.320 0.004 0.000 0.278 91 K C 0.794 177.356 176.600 -0.064 0.000 1.018 91 K CA -0.098 56.154 56.287 -0.058 0.000 0.981 91 K CB 1.176 33.635 32.500 -0.069 0.000 0.933 91 K HN 0.316 nan 8.250 nan 0.000 0.477 92 K N 3.100 123.466 120.400 -0.056 0.000 2.077 92 K HA -0.289 4.034 4.320 0.004 0.000 0.213 92 K C 1.797 178.369 176.600 -0.047 0.000 1.051 92 K CA 2.344 58.595 56.287 -0.060 0.000 0.929 92 K CB 0.083 32.559 32.500 -0.041 0.000 0.715 92 K HN 0.723 nan 8.250 nan 0.000 0.451 93 E N -0.238 119.947 120.200 -0.024 0.000 2.110 93 E HA -0.226 4.126 4.350 0.004 0.000 0.193 93 E C 1.488 178.119 176.600 0.051 0.000 0.988 93 E CA 1.276 57.680 56.400 0.007 0.000 0.804 93 E CB -0.296 29.409 29.700 0.008 0.000 0.745 93 E HN 0.326 nan 8.360 nan 0.000 0.458 94 N N 1.283 120.003 118.700 0.034 0.000 2.106 94 N HA -0.080 4.662 4.740 0.004 0.000 0.188 94 N C 2.099 177.753 175.510 0.240 0.000 1.029 94 N CA 1.237 54.376 53.050 0.147 0.000 0.848 94 N CB -0.295 38.125 38.487 -0.112 0.000 1.007 94 N HN 0.286 nan 8.380 nan 0.000 0.423 95 I N 0.967 121.493 120.570 -0.073 0.000 2.179 95 I HA -0.207 3.966 4.170 0.004 0.000 0.242 95 I C 2.016 178.041 176.117 -0.153 0.000 1.088 95 I CA 0.964 62.015 61.300 -0.415 0.000 1.357 95 I CB -0.175 37.515 38.000 -0.517 0.000 1.051 95 I HN 0.026 nan 8.210 nan 0.000 0.409 96 I N 0.497 121.034 120.570 -0.056 0.000 2.252 96 I HA -0.239 3.934 4.170 0.004 0.000 0.245 96 I C 2.788 178.926 176.117 0.036 0.000 1.102 96 I CA 1.131 62.422 61.300 -0.016 0.000 1.385 96 I CB -0.462 37.531 38.000 -0.011 0.000 1.064 96 I HN 0.166 nan 8.210 nan 0.000 0.414 97 A N 0.963 123.841 122.820 0.097 0.000 1.883 97 A HA -0.245 4.078 4.320 0.004 0.000 0.217 97 A C 2.561 180.194 177.584 0.080 0.000 1.186 97 A CA 2.165 54.275 52.037 0.122 0.000 0.624 97 A CB -1.003 18.139 19.000 0.237 0.000 0.822 97 A HN 0.428 nan 8.150 nan 0.000 0.444 98 A N -0.186 122.721 122.820 0.145 0.000 1.865 98 A HA 0.092 4.415 4.320 0.004 0.000 0.217 98 A C 2.569 180.186 177.584 0.054 0.000 1.191 98 A CA 2.551 54.636 52.037 0.081 0.000 0.623 98 A CB -1.249 17.971 19.000 0.366 0.000 0.826 98 A HN 1.210 nan 8.150 nan 0.000 0.444 99 A N -0.778 122.079 122.820 0.061 0.000 1.873 99 A HA -0.287 4.036 4.320 0.004 0.000 0.218 99 A C 2.139 179.723 177.584 -0.000 0.000 1.193 99 A CA 1.907 53.957 52.037 0.022 0.000 0.629 99 A CB -0.727 18.273 19.000 0.000 0.000 0.826 99 A HN 0.674 nan 8.150 nan 0.000 0.447 100 Q N -1.072 118.728 119.800 -0.000 0.000 2.167 100 Q HA -0.031 4.311 4.340 0.004 0.000 0.202 100 Q C 2.201 178.187 176.000 -0.022 0.000 0.970 100 Q CA 1.052 56.850 55.803 -0.009 0.000 0.855 100 Q CB -0.320 28.418 28.738 -0.001 0.000 0.911 100 Q HN 0.697 nan 8.270 nan 0.000 0.438 101 A N 0.055 122.854 122.820 -0.035 0.000 2.209 101 A HA 0.163 4.485 4.320 0.004 0.000 0.212 101 A C 1.465 179.009 177.584 -0.067 0.000 1.158 101 A CA 1.051 53.051 52.037 -0.062 0.000 0.742 101 A CB -0.253 18.684 19.000 -0.104 0.000 0.790 101 A HN 0.479 nan 8.150 nan 0.000 0.472 102 G N -2.378 106.391 108.800 -0.052 0.000 2.138 102 G HA2 0.187 4.149 3.960 0.004 0.000 0.193 102 G HA3 0.187 4.149 3.960 0.004 0.000 0.193 102 G C 0.358 175.221 174.900 -0.063 0.000 0.998 102 G CA 0.086 45.152 45.100 -0.056 0.000 0.668 102 G HN 1.542 nan 8.290 nan 0.000 0.516 103 A N 0.287 123.078 122.820 -0.048 0.000 2.561 103 A HA 0.595 4.917 4.320 0.004 0.000 0.234 103 A C 1.586 179.148 177.584 -0.036 0.000 1.055 103 A CA 1.358 53.370 52.037 -0.040 0.000 0.756 103 A CB 0.326 19.346 19.000 0.034 0.000 0.986 103 A HN 1.048 nan 8.150 nan 0.000 0.505 104 S N 0.764 116.423 115.700 -0.068 0.000 2.470 104 S HA 0.358 4.831 4.470 0.004 0.000 0.225 104 S C 0.909 175.501 174.600 -0.014 0.000 1.006 104 S CA 0.744 58.904 58.200 -0.067 0.000 0.934 104 S CB -0.006 63.105 63.200 -0.148 0.000 0.778 104 S HN 1.500 nan 8.310 nan 0.000 0.517 105 G N -0.579 108.230 108.800 0.015 0.000 2.506 105 G HA2 0.540 4.502 3.960 0.004 0.000 0.292 105 G HA3 0.540 4.502 3.960 0.004 0.000 0.292 105 G C -2.318 172.656 174.900 0.123 0.000 1.425 105 G CA -0.690 44.447 45.100 0.061 0.000 0.788 105 G HN 0.108 nan 8.290 nan 0.000 0.490 106 Y N -0.172 120.119 120.300 -0.015 0.000 2.441 106 Y HA 0.571 5.124 4.550 0.004 0.000 0.334 106 Y C -1.036 174.853 175.900 -0.018 0.000 1.061 106 Y CA -0.752 57.346 58.100 -0.002 0.000 1.032 106 Y CB 2.340 40.816 38.460 0.027 0.000 1.266 106 Y HN 0.499 nan 8.280 nan 0.000 0.441 107 V N 6.730 126.641 119.914 -0.005 0.000 2.483 107 V HA 0.404 4.526 4.120 0.004 0.000 0.297 107 V C -0.733 175.366 176.094 0.008 0.000 1.027 107 V CA -0.980 61.307 62.300 -0.021 0.000 0.855 107 V CB 1.592 33.259 31.823 -0.260 0.000 0.995 107 V HN 0.599 nan 8.190 nan 0.000 0.424 108 V N 4.887 124.897 119.914 0.161 0.000 2.465 108 V HA 0.515 4.637 4.120 0.004 0.000 0.279 108 V C 0.189 176.400 176.094 0.195 0.000 1.045 108 V CA -0.377 62.028 62.300 0.176 0.000 0.938 108 V CB 1.040 32.991 31.823 0.212 0.000 0.986 108 V HN 0.884 nan 8.190 nan 0.000 0.467 109 K N 7.442 127.961 120.400 0.199 0.000 2.298 109 K HA 0.420 4.743 4.320 0.004 0.000 0.280 109 K C -2.285 174.396 176.600 0.134 0.000 1.032 109 K CA -1.312 55.125 56.287 0.251 0.000 0.958 109 K CB 0.600 33.220 32.500 0.200 0.000 0.978 109 K HN 0.693 nan 8.250 nan 0.000 0.472 110 P HA 0.117 nan 4.420 nan 0.000 0.279 110 P C -1.053 176.322 177.300 0.125 0.000 1.239 110 P CA -0.265 62.867 63.100 0.053 0.000 0.789 110 P CB 0.344 32.032 31.700 -0.021 0.000 0.933 111 F N -1.078 118.880 119.950 0.013 0.000 2.577 111 F HA 0.710 5.234 4.527 -0.004 0.000 0.318 111 F C 0.245 176.051 175.800 0.010 0.000 1.065 111 F CA -1.030 56.978 58.000 0.015 0.000 0.929 111 F CB 0.986 39.995 39.000 0.016 0.000 1.237 111 F HN 0.336 nan 8.300 nan 0.000 0.468 112 T N -1.010 113.626 114.554 0.137 0.000 2.881 112 T HA 0.582 4.934 4.350 0.004 0.000 0.278 112 T C 1.022 175.814 174.700 0.154 0.000 0.982 112 T CA -0.233 61.894 62.100 0.045 0.000 0.989 112 T CB 1.454 70.352 68.868 0.051 0.000 1.058 112 T HN 1.020 nan 8.240 nan 0.000 0.529 113 A N 0.729 123.592 122.820 0.071 0.000 1.933 113 A HA 0.228 4.550 4.320 0.004 0.000 0.218 113 A C 2.589 180.237 177.584 0.106 0.000 1.175 113 A CA 1.624 53.724 52.037 0.104 0.000 0.628 113 A CB -1.500 17.527 19.000 0.044 0.000 0.814 113 A HN 1.211 nan 8.150 nan 0.000 0.444 114 A N -0.997 121.870 122.820 0.079 0.000 1.933 114 A HA -0.070 4.253 4.320 0.004 0.000 0.218 114 A C 2.284 179.912 177.584 0.075 0.000 1.175 114 A CA 2.217 54.293 52.037 0.065 0.000 0.628 114 A CB -1.179 17.850 19.000 0.049 0.000 0.814 114 A HN 0.414 nan 8.150 nan 0.000 0.444 115 T N 0.045 114.662 114.554 0.104 0.000 2.746 115 T HA -0.130 4.222 4.350 0.004 0.000 0.267 115 T C 1.825 176.561 174.700 0.060 0.000 1.039 115 T CA 1.541 63.698 62.100 0.096 0.000 1.142 115 T CB -0.335 68.617 68.868 0.140 0.000 0.866 115 T HN 0.302 nan 8.240 nan 0.000 0.444 116 L N 1.314 122.595 121.223 0.097 0.000 2.046 116 L HA -0.002 4.341 4.340 0.004 0.000 0.208 116 L C 2.450 179.307 176.870 -0.022 0.000 1.077 116 L CA 1.880 56.718 54.840 -0.003 0.000 0.747 116 L CB -0.631 41.467 42.059 0.064 0.000 0.896 116 L HN 0.293 nan 8.230 nan 0.000 0.432 117 E N -0.567 119.649 120.200 0.026 0.000 2.051 117 E HA -0.263 4.090 4.350 0.004 0.000 0.192 117 E C 1.962 178.568 176.600 0.010 0.000 0.991 117 E CA 1.525 57.943 56.400 0.030 0.000 0.799 117 E CB -0.113 29.623 29.700 0.060 0.000 0.748 117 E HN 0.643 nan 8.360 nan 0.000 0.449 118 E N 0.246 120.456 120.200 0.017 0.000 2.058 118 E HA -0.189 4.163 4.350 0.004 0.000 0.194 118 E C 2.193 178.780 176.600 -0.021 0.000 0.997 118 E CA 1.080 57.487 56.400 0.012 0.000 0.801 118 E CB 0.075 29.789 29.700 0.024 0.000 0.746 118 E HN 0.096 nan 8.360 nan 0.000 0.450 119 K N 0.495 120.872 120.400 -0.040 0.000 2.097 119 K HA -0.087 4.235 4.320 0.004 0.000 0.205 119 K C 2.240 178.763 176.600 -0.129 0.000 1.050 119 K CA 0.758 57.009 56.287 -0.059 0.000 0.938 119 K CB -0.234 32.231 32.500 -0.059 0.000 0.718 119 K HN 0.205 nan 8.250 nan 0.000 0.442 120 L N 1.253 122.343 121.223 -0.223 0.000 2.027 120 L HA -0.172 4.171 4.340 0.004 0.000 0.206 120 L C 2.028 178.432 176.870 -0.778 0.000 1.074 120 L CA 0.970 55.482 54.840 -0.546 0.000 0.745 120 L CB -0.477 41.246 42.059 -0.559 0.000 0.898 120 L HN 0.162 nan 8.230 nan 0.000 0.433 121 N N 0.295 118.812 118.700 -0.305 0.000 2.166 121 N HA -0.223 4.519 4.740 0.004 0.000 0.186 121 N C 1.741 177.254 175.510 0.004 0.000 1.019 121 N CA 1.177 54.215 53.050 -0.020 0.000 0.856 121 N CB -0.183 38.369 38.487 0.108 0.000 0.993 121 N HN 0.308 nan 8.380 nan 0.000 0.426 122 K N 0.905 121.284 120.400 -0.035 0.000 2.057 122 K HA -0.028 4.294 4.320 0.004 0.000 0.207 122 K C 1.987 178.594 176.600 0.011 0.000 1.049 122 K CA 0.872 57.162 56.287 0.005 0.000 0.931 122 K CB -0.045 32.456 32.500 0.000 0.000 0.714 122 K HN 0.092 nan 8.250 nan 0.000 0.440 123 I N 0.308 120.851 120.570 -0.045 0.000 2.286 123 I HA -0.228 3.944 4.170 0.004 0.000 0.245 123 I C 1.821 178.018 176.117 0.133 0.000 1.104 123 I CA 0.740 62.049 61.300 0.015 0.000 1.397 123 I CB -0.265 37.758 38.000 0.039 0.000 1.072 123 I HN 0.061 nan 8.210 nan 0.000 0.417 124 F N 1.558 121.604 119.950 0.159 0.000 2.069 124 F HA -0.229 4.301 4.527 0.005 0.000 0.298 124 F C 2.553 178.408 175.800 0.091 0.000 1.113 124 F CA 1.338 59.419 58.000 0.135 0.000 1.214 124 F CB -1.263 37.816 39.000 0.132 0.000 0.978 124 F HN 0.104 nan 8.300 nan 0.000 0.474 125 E N -0.070 120.289 120.200 0.266 0.000 2.058 125 E HA -0.271 4.082 4.350 0.004 0.000 0.194 125 E C 2.131 178.800 176.600 0.115 0.000 0.997 125 E CA 1.650 58.146 56.400 0.159 0.000 0.801 125 E CB -0.216 29.555 29.700 0.118 0.000 0.746 125 E HN 0.104 nan 8.360 nan 0.000 0.450 126 K N 0.937 121.397 120.400 0.099 0.000 2.097 126 K HA -0.078 4.245 4.320 0.004 0.000 0.206 126 K C 1.454 178.095 176.600 0.068 0.000 1.049 126 K CA 1.088 57.415 56.287 0.067 0.000 0.933 126 K CB 0.009 32.537 32.500 0.047 0.000 0.717 126 K HN 0.084 nan 8.250 nan 0.000 0.442 127 L N -0.278 121.004 121.223 0.098 0.000 2.653 127 L HA 0.258 4.601 4.340 0.004 0.000 0.231 127 L C 0.607 177.530 176.870 0.087 0.000 1.153 127 L CA 0.120 55.010 54.840 0.084 0.000 0.933 127 L CB -0.175 41.940 42.059 0.093 0.000 1.175 127 L HN 0.459 nan 8.230 nan 0.000 0.473 128 G N 1.105 109.961 108.800 0.093 0.000 2.356 128 G HA2 -0.311 3.651 3.960 0.004 0.000 0.296 128 G HA3 -0.311 3.651 3.960 0.004 0.000 0.296 128 G C 0.168 175.115 174.900 0.078 0.000 1.022 128 G CA 0.448 45.594 45.100 0.077 0.000 0.961 128 G HN 0.314 nan 8.290 nan 0.000 0.510 129 M N 0.000 119.672 119.600 0.120 0.000 2.572 129 M HA 0.000 4.482 4.480 0.004 0.000 0.227 129 M CA 0.000 55.342 55.300 0.069 0.000 0.988 129 M CB 0.000 32.676 32.600 0.127 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411