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 2fmi_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGF DATA SEQUENCE GFIISDWNMP NMDGLELLKT IRADSAMSAL PVLMVTAEAK 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 0.000 177.491 177.584 -0.154 0.000 1.274 2 A CA 0.000 51.770 52.037 -0.444 0.000 0.836 2 A CB 0.000 18.171 19.000 -1.383 0.000 0.831 3 D N 0.715 121.066 120.400 -0.081 0.000 2.425 3 D HA 0.256 4.896 4.640 -0.000 0.000 0.247 3 D C 1.211 177.597 176.300 0.144 0.000 1.147 3 D CA 0.253 54.260 54.000 0.012 0.000 0.879 3 D CB 0.760 41.565 40.800 0.008 0.000 1.179 3 D HN 0.450 nan 8.370 nan 0.000 0.456 4 K N 1.851 122.288 120.400 0.063 0.000 2.218 4 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 4 K C 0.731 177.451 176.600 0.200 0.000 1.046 4 K CA 0.991 57.300 56.287 0.037 0.000 0.933 4 K CB 0.189 32.642 32.500 -0.077 0.000 0.728 4 K HN 0.518 nan 8.250 nan 0.000 0.454 5 E N 0.630 120.920 120.200 0.149 0.000 2.465 5 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 5 E C 0.023 176.710 176.600 0.145 0.000 1.053 5 E CA -0.184 56.298 56.400 0.136 0.000 0.869 5 E CB -0.133 29.602 29.700 0.058 0.000 0.977 5 E HN 0.100 nan 8.360 nan 0.000 0.483 6 L N 2.184 123.517 121.223 0.183 0.000 2.640 6 L HA -0.100 4.240 4.340 -0.000 0.000 0.280 6 L C 0.384 177.306 176.870 0.086 0.000 1.229 6 L CA 0.784 55.665 54.840 0.068 0.000 0.919 6 L CB 0.220 42.268 42.059 -0.018 0.000 1.168 6 L HN -0.180 nan 8.230 nan 0.000 0.496 7 K N 4.875 125.263 120.400 -0.021 0.000 2.262 7 K HA 0.306 4.626 4.320 -0.000 0.000 0.282 7 K C -1.090 175.575 176.600 0.108 0.000 1.066 7 K CA -0.376 55.921 56.287 0.017 0.000 0.901 7 K CB 0.334 32.693 32.500 -0.235 0.000 1.089 7 K HN 0.407 nan 8.250 nan 0.000 0.476 8 F N 3.897 123.976 119.950 0.214 0.000 2.425 8 F HA 0.375 4.902 4.527 0.000 0.000 0.331 8 F C -0.163 175.884 175.800 0.411 0.000 1.085 8 F CA -0.945 57.224 58.000 0.282 0.000 1.028 8 F CB 1.152 40.215 39.000 0.104 0.000 1.177 8 F HN 0.314 nan 8.300 nan 0.000 0.487 9 L N 3.603 125.104 121.223 0.464 0.000 2.325 9 L HA 0.648 4.988 4.340 -0.000 0.000 0.281 9 L C -1.176 175.802 176.870 0.180 0.000 1.004 9 L CA -0.550 54.404 54.840 0.190 0.000 0.823 9 L CB 1.443 43.324 42.059 -0.296 0.000 1.236 9 L HN 0.335 nan 8.230 nan 0.000 0.415 10 V N 6.065 126.070 119.914 0.152 0.000 2.370 10 V HA 0.494 4.614 4.120 -0.000 0.000 0.279 10 V C -0.436 175.699 176.094 0.068 0.000 1.029 10 V CA -0.578 61.797 62.300 0.125 0.000 0.870 10 V CB 1.634 33.523 31.823 0.110 0.000 0.984 10 V HN 0.510 nan 8.190 nan 0.000 0.451 11 V N 4.268 124.219 119.914 0.062 0.000 2.409 11 V HA 0.696 4.816 4.120 -0.000 0.000 0.291 11 V C -0.642 175.484 176.094 0.053 0.000 1.020 11 V CA -0.350 61.970 62.300 0.032 0.000 0.848 11 V CB 1.655 33.479 31.823 0.000 0.000 0.990 11 V HN 0.920 nan 8.190 nan 0.000 0.430 12 D N 2.466 122.897 120.400 0.052 0.000 2.745 12 D HA 0.146 4.786 4.640 -0.000 0.000 0.221 12 D C 0.084 176.431 176.300 0.079 0.000 1.237 12 D CA -0.315 53.732 54.000 0.079 0.000 0.781 12 D CB 2.431 43.291 40.800 0.101 0.000 1.575 12 D HN 0.607 nan 8.370 nan 0.000 0.482 13 D N 1.304 121.764 120.400 0.099 0.000 2.317 13 D HA -0.078 4.562 4.640 -0.000 0.000 0.211 13 D C 0.720 177.127 176.300 0.177 0.000 0.966 13 D CA 0.023 54.084 54.000 0.103 0.000 0.876 13 D CB -0.045 40.803 40.800 0.080 0.000 0.927 13 D HN 0.136 nan 8.370 nan 0.000 0.519 14 F N 2.857 122.813 119.950 0.010 0.000 2.390 14 F HA 0.243 4.770 4.527 -0.000 0.000 0.361 14 F C 1.582 177.384 175.800 0.003 0.000 1.124 14 F CA -1.561 56.442 58.000 0.005 0.000 1.149 14 F CB 1.087 40.089 39.000 0.003 0.000 1.160 14 F HN -0.132 nan 8.300 nan 0.000 0.501 15 S N 1.980 117.530 115.700 -0.250 0.000 2.383 15 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 15 S C 1.767 176.077 174.600 -0.483 0.000 1.030 15 S CA 1.858 59.886 58.200 -0.286 0.000 1.002 15 S CB -0.824 62.269 63.200 -0.179 0.000 0.829 15 S HN 0.683 nan 8.310 nan 0.000 0.467 16 T N 2.017 115.963 114.554 -1.013 0.000 2.777 16 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 16 T C 1.736 176.126 174.700 -0.517 0.000 1.040 16 T CA 1.617 63.230 62.100 -0.812 0.000 1.141 16 T CB -0.439 67.852 68.868 -0.961 0.000 0.868 16 T HN 0.376 nan 8.240 nan 0.000 0.444 17 M N 1.419 120.716 119.600 -0.506 0.000 2.117 17 M HA -0.003 4.476 4.480 -0.000 0.000 0.262 17 M C 2.097 178.340 176.300 -0.094 0.000 1.065 17 M CA 1.457 56.696 55.300 -0.102 0.000 1.114 17 M CB -0.364 32.328 32.600 0.153 0.000 1.361 17 M HN 0.019 nan 8.290 nan 0.000 0.408 18 R N -0.835 119.602 120.500 -0.105 0.000 2.073 18 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 18 R C 2.455 178.719 176.300 -0.060 0.000 1.134 18 R CA 1.867 57.938 56.100 -0.049 0.000 0.952 18 R CB -0.666 29.611 30.300 -0.038 0.000 0.850 18 R HN 0.474 nan 8.270 nan 0.000 0.433 19 R N 1.229 121.667 120.500 -0.104 0.000 2.091 19 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 19 R C 2.190 178.443 176.300 -0.079 0.000 1.136 19 R CA 1.473 57.520 56.100 -0.087 0.000 0.959 19 R CB -0.293 29.939 30.300 -0.112 0.000 0.856 19 R HN 0.183 nan 8.270 nan 0.000 0.437 20 I N 0.475 120.984 120.570 -0.101 0.000 2.163 20 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 20 I C 2.293 178.363 176.117 -0.080 0.000 1.085 20 I CA 1.248 62.489 61.300 -0.099 0.000 1.347 20 I CB -0.190 37.733 38.000 -0.129 0.000 1.044 20 I HN 0.064 nan 8.210 nan 0.000 0.408 21 V N 0.678 120.557 119.914 -0.059 0.000 2.343 21 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 21 V C 2.592 178.680 176.094 -0.011 0.000 1.051 21 V CA 1.976 64.279 62.300 0.004 0.000 1.036 21 V CB -0.854 31.016 31.823 0.079 0.000 0.654 21 V HN 0.415 nan 8.190 nan 0.000 0.451 22 R N 0.372 120.860 120.500 -0.020 0.000 2.091 22 R HA -0.198 4.142 4.340 -0.000 0.000 0.238 22 R C 2.177 178.460 176.300 -0.029 0.000 1.136 22 R CA 2.026 58.111 56.100 -0.024 0.000 0.959 22 R CB -0.233 30.063 30.300 -0.007 0.000 0.856 22 R HN 0.517 nan 8.270 nan 0.000 0.437 23 N N 0.419 119.102 118.700 -0.029 0.000 2.216 23 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 23 N C 1.777 177.276 175.510 -0.018 0.000 1.017 23 N CA 0.979 54.013 53.050 -0.026 0.000 0.861 23 N CB -0.125 38.342 38.487 -0.033 0.000 0.986 23 N HN 0.246 nan 8.380 nan 0.000 0.428 24 L N 0.418 121.633 121.223 -0.013 0.000 2.046 24 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 24 L C 2.153 179.032 176.870 0.014 0.000 1.077 24 L CA 0.770 55.619 54.840 0.014 0.000 0.747 24 L CB -0.473 41.622 42.059 0.059 0.000 0.896 24 L HN 0.123 nan 8.230 nan 0.000 0.432 25 L N -0.030 121.178 121.223 -0.026 0.000 2.012 25 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 25 L C 2.753 179.636 176.870 0.022 0.000 1.073 25 L CA 1.479 56.289 54.840 -0.050 0.000 0.748 25 L CB -0.499 41.398 42.059 -0.270 0.000 0.891 25 L HN 0.254 nan 8.230 nan 0.000 0.431 26 K N 0.355 120.752 120.400 -0.006 0.000 2.032 26 K HA -0.283 4.037 4.320 -0.000 0.000 0.209 26 K C 2.069 178.655 176.600 -0.023 0.000 1.048 26 K CA 1.903 58.186 56.287 -0.007 0.000 0.927 26 K CB -0.096 32.398 32.500 -0.009 0.000 0.712 26 K HN 0.261 nan 8.250 nan 0.000 0.441 27 E N 0.373 120.564 120.200 -0.015 0.000 2.160 27 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 27 E C 1.613 178.194 176.600 -0.032 0.000 0.991 27 E CA 0.953 57.342 56.400 -0.018 0.000 0.810 27 E CB 0.027 29.724 29.700 -0.004 0.000 0.742 27 E HN 0.382 nan 8.360 nan 0.000 0.466 28 L N -0.980 120.228 121.223 -0.025 0.000 2.591 28 L HA 0.175 4.515 4.340 -0.000 0.000 0.228 28 L C 1.460 178.163 176.870 -0.280 0.000 1.133 28 L CA 0.485 55.283 54.840 -0.069 0.000 0.880 28 L CB 0.242 42.348 42.059 0.078 0.000 1.033 28 L HN 0.402 nan 8.230 nan 0.000 0.450 29 G N -0.323 108.336 108.800 -0.236 0.000 2.176 29 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.232 29 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.232 29 G C -0.028 174.657 174.900 -0.359 0.000 0.986 29 G CA -0.574 44.342 45.100 -0.307 0.000 0.643 29 G HN 0.163 nan 8.290 nan 0.000 0.522 30 F N 2.095 122.019 119.950 -0.043 0.000 2.377 30 F HA 0.441 4.968 4.527 -0.000 0.000 0.360 30 F C 1.243 177.016 175.800 -0.046 0.000 1.147 30 F CA -1.016 56.961 58.000 -0.037 0.000 1.170 30 F CB 0.723 39.607 39.000 -0.193 0.000 1.339 30 F HN -0.035 nan 8.300 nan 0.000 0.552 31 N N 1.199 119.991 118.700 0.153 0.000 2.356 31 N HA -0.073 4.667 4.740 -0.000 0.000 0.178 31 N C 0.258 175.839 175.510 0.119 0.000 1.075 31 N CA 0.240 53.346 53.050 0.093 0.000 0.889 31 N CB 0.131 38.647 38.487 0.049 0.000 0.999 31 N HN 0.309 nan 8.380 nan 0.000 0.464 32 N N 1.607 120.418 118.700 0.184 0.000 2.807 32 N HA 0.138 4.878 4.740 -0.000 0.000 0.259 32 N C -1.453 174.194 175.510 0.228 0.000 1.149 32 N CA 0.058 53.206 53.050 0.164 0.000 1.042 32 N CB 0.076 38.650 38.487 0.145 0.000 1.367 32 N HN -0.220 nan 8.380 nan 0.000 0.516 33 V N 2.391 122.414 119.914 0.182 0.000 2.638 33 V HA 0.455 4.575 4.120 -0.000 0.000 0.306 33 V C -0.204 176.011 176.094 0.201 0.000 1.052 33 V CA -0.876 61.558 62.300 0.223 0.000 0.885 33 V CB 2.127 34.027 31.823 0.130 0.000 0.999 33 V HN 0.370 nan 8.190 nan 0.000 0.424 34 E N 2.661 123.034 120.200 0.288 0.000 2.339 34 E HA 0.681 5.031 4.350 -0.000 0.000 0.262 34 E C -1.152 175.557 176.600 0.183 0.000 0.934 34 E CA -0.837 55.714 56.400 0.252 0.000 0.802 34 E CB 2.944 32.888 29.700 0.406 0.000 1.275 34 E HN 0.701 nan 8.360 nan 0.000 0.427 35 E N -0.139 120.130 120.200 0.115 0.000 2.277 35 E HA 0.709 5.059 4.350 -0.000 0.000 0.266 35 E C -1.269 175.348 176.600 0.029 0.000 0.901 35 E CA -0.980 55.458 56.400 0.063 0.000 0.782 35 E CB 2.328 32.053 29.700 0.041 0.000 1.228 35 E HN 0.495 nan 8.360 nan 0.000 0.424 36 A N 1.187 124.011 122.820 0.007 0.000 2.515 36 A HA 0.336 4.656 4.320 -0.000 0.000 0.298 36 A C 0.014 177.598 177.584 0.000 0.000 1.059 36 A CA -0.678 51.352 52.037 -0.012 0.000 0.698 36 A CB 1.089 20.057 19.000 -0.054 0.000 1.289 36 A HN 0.845 nan 8.150 nan 0.000 0.404 37 E N 0.306 120.507 120.200 0.001 0.000 2.452 37 E HA 0.268 4.618 4.350 -0.000 0.000 0.197 37 E C -0.147 176.461 176.600 0.013 0.000 1.022 37 E CA 0.712 57.121 56.400 0.014 0.000 0.890 37 E CB 0.064 29.774 29.700 0.017 0.000 0.918 37 E HN 0.700 nan 8.360 nan 0.000 0.496 38 D N -1.847 118.550 120.400 -0.005 0.000 2.865 38 D HA 0.165 4.805 4.640 -0.000 0.000 0.343 38 D C 0.872 177.151 176.300 -0.034 0.000 1.372 38 D CA -0.296 53.696 54.000 -0.014 0.000 0.862 38 D CB 0.028 40.822 40.800 -0.010 0.000 1.425 38 D HN -0.122 nan 8.370 nan 0.000 0.501 39 G N -0.576 108.196 108.800 -0.045 0.000 2.408 39 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 39 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 39 G C 1.314 176.181 174.900 -0.055 0.000 1.150 39 G CA 1.276 46.339 45.100 -0.061 0.000 0.776 39 G HN 0.295 nan 8.290 nan 0.000 0.542 40 V N 1.283 121.171 119.914 -0.043 0.000 2.261 40 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 40 V C 2.487 178.559 176.094 -0.036 0.000 1.047 40 V CA 2.287 64.566 62.300 -0.036 0.000 1.015 40 V CB -0.508 31.300 31.823 -0.026 0.000 0.642 40 V HN 0.416 nan 8.190 nan 0.000 0.446 41 D N 0.235 120.616 120.400 -0.031 0.000 2.123 41 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 41 D C 2.095 178.364 176.300 -0.052 0.000 0.992 41 D CA 1.580 55.562 54.000 -0.029 0.000 0.833 41 D CB -0.165 40.624 40.800 -0.018 0.000 0.954 41 D HN 0.368 nan 8.370 nan 0.000 0.455 42 A N 0.107 122.885 122.820 -0.070 0.000 1.883 42 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 42 A C 2.454 179.958 177.584 -0.133 0.000 1.186 42 A CA 1.370 53.336 52.037 -0.119 0.000 0.624 42 A CB -0.955 17.976 19.000 -0.114 0.000 0.822 42 A HN 0.374 nan 8.150 nan 0.000 0.444 43 L N -0.312 120.856 121.223 -0.092 0.000 2.083 43 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 43 L C 2.427 179.264 176.870 -0.055 0.000 1.083 43 L CA 1.130 55.925 54.840 -0.075 0.000 0.752 43 L CB -0.631 41.395 42.059 -0.056 0.000 0.899 43 L HN 0.390 nan 8.230 nan 0.000 0.433 44 N N 0.467 119.141 118.700 -0.043 0.000 2.084 44 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 44 N C 1.786 177.290 175.510 -0.010 0.000 1.030 44 N CA 1.377 54.415 53.050 -0.020 0.000 0.849 44 N CB -0.060 38.420 38.487 -0.012 0.000 1.012 44 N HN 0.362 nan 8.380 nan 0.000 0.423 45 K N 0.610 120.987 120.400 -0.038 0.000 2.148 45 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 45 K C 2.076 178.668 176.600 -0.014 0.000 1.050 45 K CA 0.444 56.722 56.287 -0.014 0.000 0.942 45 K CB -0.095 32.367 32.500 -0.063 0.000 0.724 45 K HN 0.131 nan 8.250 nan 0.000 0.446 46 L N 1.278 122.416 121.223 -0.142 0.000 2.191 46 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 46 L C 2.239 179.162 176.870 0.089 0.000 1.103 46 L CA 1.196 55.987 54.840 -0.083 0.000 0.769 46 L CB -0.349 41.631 42.059 -0.132 0.000 0.908 46 L HN 0.250 nan 8.230 nan 0.000 0.438 47 Q N -0.409 119.425 119.800 0.057 0.000 2.291 47 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 47 Q C 2.364 178.419 176.000 0.091 0.000 0.976 47 Q CA 1.157 56.997 55.803 0.061 0.000 0.875 47 Q CB -0.204 28.554 28.738 0.034 0.000 0.927 47 Q HN 0.570 nan 8.270 nan 0.000 0.450 48 A N 0.934 123.839 122.820 0.141 0.000 2.070 48 A HA 0.149 4.469 4.320 -0.000 0.000 0.220 48 A C 1.167 178.816 177.584 0.108 0.000 1.159 48 A CA 1.031 53.146 52.037 0.129 0.000 0.656 48 A CB -0.798 18.304 19.000 0.169 0.000 0.800 48 A HN 0.441 nan 8.150 nan 0.000 0.453 49 G N -3.446 105.451 108.800 0.162 0.000 2.814 49 G HA2 0.345 4.305 3.960 -0.000 0.000 0.677 49 G HA3 0.345 4.305 3.960 -0.000 0.000 0.677 49 G C 1.101 176.016 174.900 0.025 0.000 1.429 49 G CA 0.400 45.565 45.100 0.107 0.000 0.868 49 G HN 2.112 nan 8.290 nan 0.000 0.553 50 G N -1.618 107.174 108.800 -0.013 0.000 2.241 50 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.244 50 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.244 50 G C 0.619 175.411 174.900 -0.180 0.000 0.998 50 G CA 0.774 45.799 45.100 -0.124 0.000 0.621 50 G HN 1.613 nan 8.290 nan 0.000 0.519 51 F N 1.128 121.076 119.950 -0.004 0.000 2.529 51 F HA 0.461 4.988 4.527 -0.000 0.000 0.365 51 F C 1.673 177.449 175.800 -0.040 0.000 1.102 51 F CA 1.373 59.366 58.000 -0.012 0.000 1.271 51 F CB 1.485 40.483 39.000 -0.003 0.000 1.120 51 F HN 0.076 nan 8.300 nan 0.000 0.579 52 G N 2.417 111.274 108.800 0.095 0.000 3.104 52 G HA2 0.199 4.159 3.960 -0.000 0.000 0.237 52 G HA3 0.199 4.159 3.960 -0.000 0.000 0.237 52 G C -0.887 174.001 174.900 -0.019 0.000 1.035 52 G CA 0.161 45.262 45.100 0.002 0.000 0.844 52 G HN 0.428 nan 8.290 nan 0.000 0.531 53 F N 0.749 120.569 119.950 -0.216 0.000 2.654 53 F HA 0.537 5.064 4.527 -0.000 0.000 0.314 53 F C -1.852 173.883 175.800 -0.107 0.000 1.116 53 F CA -1.347 56.470 58.000 -0.306 0.000 1.017 53 F CB 1.702 40.167 39.000 -0.892 0.000 1.285 53 F HN -0.219 nan 8.300 nan 0.000 0.448 54 I N 6.316 126.936 120.570 0.084 0.000 2.465 54 I HA 0.488 4.658 4.170 -0.000 0.000 0.291 54 I C -0.573 175.713 176.117 0.282 0.000 1.014 54 I CA -0.696 60.690 61.300 0.144 0.000 1.093 54 I CB 1.741 39.721 38.000 -0.033 0.000 1.267 54 I HN 0.449 nan 8.210 nan 0.000 0.431 55 I N 4.044 124.792 120.570 0.298 0.000 2.410 55 I HA 0.329 4.499 4.170 -0.000 0.000 0.286 55 I C -0.032 176.174 176.117 0.149 0.000 1.009 55 I CA -0.305 61.145 61.300 0.250 0.000 1.111 55 I CB 1.938 40.101 38.000 0.271 0.000 1.262 55 I HN 0.504 nan 8.210 nan 0.000 0.443 56 S N 4.325 120.091 115.700 0.110 0.000 2.532 56 S HA 0.323 4.793 4.470 -0.000 0.000 0.299 56 S C -0.795 173.867 174.600 0.104 0.000 1.105 56 S CA -0.640 57.606 58.200 0.076 0.000 1.018 56 S CB 1.612 64.823 63.200 0.018 0.000 1.021 56 S HN 0.640 nan 8.310 nan 0.000 0.483 57 D N 2.762 123.227 120.400 0.108 0.000 2.382 57 D HA 0.072 4.712 4.640 -0.000 0.000 0.240 57 D C 0.961 177.354 176.300 0.155 0.000 1.146 57 D CA 0.016 54.102 54.000 0.145 0.000 0.897 57 D CB 0.393 41.272 40.800 0.132 0.000 1.197 57 D HN 0.666 nan 8.370 nan 0.000 0.432 58 W N 2.396 123.702 121.300 0.010 0.000 2.378 58 W HA -0.068 4.592 4.660 0.000 0.000 0.313 58 W C -0.143 176.385 176.519 0.016 0.000 1.197 58 W CA 0.614 57.966 57.345 0.013 0.000 1.304 58 W CB 0.128 29.596 29.460 0.012 0.000 1.148 58 W HN 0.365 nan 8.180 nan 0.000 0.494 59 N N 1.034 119.864 118.700 0.217 0.000 2.469 59 N HA 0.285 5.025 4.740 -0.000 0.000 0.253 59 N C -0.637 174.910 175.510 0.061 0.000 0.970 59 N CA 0.283 53.405 53.050 0.121 0.000 0.940 59 N CB 1.189 39.772 38.487 0.161 0.000 1.128 59 N HN -0.046 nan 8.380 nan 0.000 0.503 60 M N 1.673 121.282 119.600 0.014 0.000 2.531 60 M HA 0.481 4.961 4.480 -0.000 0.000 0.286 60 M C -2.562 173.737 176.300 -0.002 0.000 1.232 60 M CA -1.704 53.603 55.300 0.012 0.000 0.877 60 M CB 3.077 35.679 32.600 0.004 0.000 1.726 60 M HN 0.145 nan 8.290 nan 0.000 0.463 61 P HA 0.336 nan 4.420 nan 0.000 0.276 61 P C -0.537 176.756 177.300 -0.011 0.000 1.252 61 P CA 0.069 63.168 63.100 -0.001 0.000 0.802 61 P CB 0.723 32.427 31.700 0.006 0.000 1.035 62 N N -1.819 116.873 118.700 -0.013 0.000 1.904 62 N HA -0.223 4.517 4.740 -0.000 0.000 0.217 62 N C 0.283 175.776 175.510 -0.029 0.000 1.020 62 N CA 1.974 55.013 53.050 -0.018 0.000 3.606 62 N CB -1.130 37.348 38.487 -0.014 0.000 0.733 62 N HN 0.636 nan 8.380 nan 0.000 0.351 63 M N 1.586 121.163 119.600 -0.038 0.000 2.274 63 M HA 0.197 4.677 4.480 -0.000 0.000 0.272 63 M C -1.599 174.657 176.300 -0.074 0.000 1.053 63 M CA -0.571 54.694 55.300 -0.058 0.000 0.978 63 M CB 1.524 34.089 32.600 -0.059 0.000 1.836 63 M HN 0.186 nan 8.290 nan 0.000 0.484 64 D N 3.217 123.555 120.400 -0.103 0.000 2.440 64 D HA 0.446 5.086 4.640 -0.000 0.000 0.269 64 D C 1.077 177.249 176.300 -0.214 0.000 1.249 64 D CA 0.180 54.094 54.000 -0.144 0.000 1.055 64 D CB 0.274 40.975 40.800 -0.164 0.000 1.104 64 D HN 0.634 nan 8.370 nan 0.000 0.561 65 G N -0.934 107.678 108.800 -0.313 0.000 2.404 65 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 65 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 65 G C 1.345 175.971 174.900 -0.456 0.000 1.174 65 G CA 0.758 45.657 45.100 -0.334 0.000 0.780 65 G HN 0.394 nan 8.290 nan 0.000 0.537 66 L N 0.838 121.608 121.223 -0.756 0.000 2.046 66 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 66 L C 2.663 179.351 176.870 -0.303 0.000 1.077 66 L CA 1.996 56.470 54.840 -0.610 0.000 0.747 66 L CB -0.570 41.059 42.059 -0.715 0.000 0.896 66 L HN 0.377 nan 8.230 nan 0.000 0.432 67 E N -0.960 119.088 120.200 -0.252 0.000 2.106 67 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 67 E C 2.077 178.599 176.600 -0.131 0.000 0.984 67 E CA 1.298 57.605 56.400 -0.155 0.000 0.806 67 E CB -0.308 29.317 29.700 -0.126 0.000 0.750 67 E HN 0.407 nan 8.360 nan 0.000 0.458 68 L N 1.094 122.230 121.223 -0.145 0.000 2.027 68 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 68 L C 2.184 178.989 176.870 -0.109 0.000 1.074 68 L CA 1.287 56.057 54.840 -0.116 0.000 0.745 68 L CB -0.582 41.410 42.059 -0.112 0.000 0.898 68 L HN 0.134 nan 8.230 nan 0.000 0.433 69 L N 0.074 121.220 121.223 -0.128 0.000 1.990 69 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 69 L C 2.474 179.294 176.870 -0.083 0.000 1.072 69 L CA 2.071 56.849 54.840 -0.103 0.000 0.755 69 L CB -0.900 41.093 42.059 -0.110 0.000 0.889 69 L HN 0.298 nan 8.230 nan 0.000 0.432 70 K N -1.268 119.079 120.400 -0.088 0.000 2.063 70 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 70 K C 1.899 178.465 176.600 -0.057 0.000 1.048 70 K CA 1.941 58.190 56.287 -0.064 0.000 0.928 70 K CB -0.488 31.973 32.500 -0.064 0.000 0.713 70 K HN 0.458 nan 8.250 nan 0.000 0.442 71 T N 1.780 116.295 114.554 -0.064 0.000 2.708 71 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 71 T C 1.947 176.616 174.700 -0.051 0.000 1.037 71 T CA 1.213 63.280 62.100 -0.055 0.000 1.146 71 T CB -0.207 68.626 68.868 -0.059 0.000 0.865 71 T HN 0.134 nan 8.240 nan 0.000 0.435 72 I N 0.562 121.096 120.570 -0.060 0.000 2.142 72 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 72 I C 2.852 178.939 176.117 -0.050 0.000 1.078 72 I CA 1.186 62.451 61.300 -0.058 0.000 1.343 72 I CB -0.290 37.666 38.000 -0.072 0.000 1.046 72 I HN 0.055 nan 8.210 nan 0.000 0.405 73 R N 0.771 121.240 120.500 -0.051 0.000 2.127 73 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 73 R C 1.993 178.273 176.300 -0.033 0.000 1.134 73 R CA 1.545 57.620 56.100 -0.042 0.000 0.975 73 R CB -0.617 29.660 30.300 -0.039 0.000 0.865 73 R HN 0.398 nan 8.270 nan 0.000 0.447 74 A N 0.628 123.428 122.820 -0.033 0.000 2.275 74 A HA -0.005 4.315 4.320 -0.000 0.000 0.212 74 A C 0.240 177.809 177.584 -0.024 0.000 1.201 74 A CA -0.267 51.754 52.037 -0.026 0.000 0.843 74 A CB -0.054 18.930 19.000 -0.026 0.000 0.873 74 A HN 0.197 nan 8.150 nan 0.000 0.492 75 D N -0.417 119.967 120.400 -0.027 0.000 2.350 75 D HA 0.265 4.905 4.640 -0.000 0.000 0.249 75 D C 1.588 177.877 176.300 -0.018 0.000 1.119 75 D CA 0.627 54.613 54.000 -0.023 0.000 0.886 75 D CB 1.107 41.891 40.800 -0.026 0.000 1.195 75 D HN 0.192 nan 8.370 nan 0.000 0.437 76 S N 2.583 118.275 115.700 -0.014 0.000 2.382 76 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 76 S C 1.773 176.367 174.600 -0.010 0.000 1.027 76 S CA 0.875 59.068 58.200 -0.011 0.000 0.991 76 S CB -0.266 62.929 63.200 -0.008 0.000 0.823 76 S HN 0.513 nan 8.310 nan 0.000 0.469 77 A N 0.998 123.813 122.820 -0.008 0.000 2.014 77 A HA 0.492 4.812 4.320 -0.000 0.000 0.210 77 A C 2.085 179.664 177.584 -0.008 0.000 1.188 77 A CA 0.489 52.523 52.037 -0.005 0.000 0.731 77 A CB -0.286 18.715 19.000 0.001 0.000 0.858 77 A HN 0.527 nan 8.150 nan 0.000 0.464 78 M N 0.621 120.213 119.600 -0.014 0.000 2.428 78 M HA 0.016 4.496 4.480 -0.000 0.000 0.239 78 M C 1.824 178.104 176.300 -0.033 0.000 1.121 78 M CA 0.676 55.964 55.300 -0.021 0.000 1.019 78 M CB 0.102 32.688 32.600 -0.025 0.000 1.485 78 M HN 0.537 nan 8.290 nan 0.000 0.484 79 S N 0.964 116.646 115.700 -0.029 0.000 2.420 79 S HA -0.143 4.327 4.470 -0.000 0.000 0.237 79 S C 1.738 176.314 174.600 -0.041 0.000 1.023 79 S CA 1.343 59.523 58.200 -0.033 0.000 0.991 79 S CB -0.328 62.857 63.200 -0.025 0.000 0.792 79 S HN 0.519 nan 8.310 nan 0.000 0.488 80 A N 0.303 123.099 122.820 -0.040 0.000 2.348 80 A HA 0.530 4.850 4.320 -0.000 0.000 0.224 80 A C 0.712 178.253 177.584 -0.072 0.000 1.227 80 A CA -0.500 51.509 52.037 -0.046 0.000 0.885 80 A CB -0.235 18.747 19.000 -0.030 0.000 0.933 80 A HN 0.509 nan 8.150 nan 0.000 0.506 81 L N 1.841 123.014 121.223 -0.082 0.000 2.601 81 L HA 0.084 4.424 4.340 -0.000 0.000 0.277 81 L C -2.174 174.565 176.870 -0.218 0.000 1.219 81 L CA -1.289 53.476 54.840 -0.124 0.000 0.915 81 L CB 0.603 42.601 42.059 -0.101 0.000 1.160 81 L HN 0.123 nan 8.230 nan 0.000 0.494 82 P HA 0.065 nan 4.420 nan 0.000 0.268 82 P C -1.084 175.792 177.300 -0.707 0.000 1.204 82 P CA -0.018 62.714 63.100 -0.614 0.000 0.768 82 P CB 0.779 31.869 31.700 -1.017 0.000 0.842 83 V N 4.713 124.348 119.914 -0.466 0.000 2.488 83 V HA 0.230 4.350 4.120 -0.000 0.000 0.293 83 V C -0.380 175.637 176.094 -0.127 0.000 1.027 83 V CA -0.685 61.460 62.300 -0.259 0.000 0.862 83 V CB 1.675 33.418 31.823 -0.133 0.000 1.008 83 V HN 0.345 nan 8.190 nan 0.000 0.428 84 L N 6.465 127.691 121.223 0.005 0.000 2.264 84 L HA 0.644 4.984 4.340 -0.000 0.000 0.289 84 L C -0.192 176.729 176.870 0.085 0.000 1.044 84 L CA 0.101 54.999 54.840 0.097 0.000 0.807 84 L CB 1.154 43.347 42.059 0.224 0.000 1.192 84 L HN 0.504 nan 8.230 nan 0.000 0.425 85 M N 5.511 125.162 119.600 0.085 0.000 2.233 85 M HA 0.397 4.877 4.480 -0.000 0.000 0.355 85 M C -0.631 175.666 176.300 -0.004 0.000 1.191 85 M CA -0.383 54.990 55.300 0.121 0.000 1.101 85 M CB 1.385 34.165 32.600 0.300 0.000 1.592 85 M HN 0.299 nan 8.290 nan 0.000 0.461 86 V N 2.134 122.084 119.914 0.060 0.000 2.459 86 V HA 0.633 4.753 4.120 -0.000 0.000 0.295 86 V C 0.167 176.274 176.094 0.020 0.000 1.029 86 V CA -0.531 61.778 62.300 0.016 0.000 0.874 86 V CB 1.864 33.788 31.823 0.170 0.000 0.985 86 V HN 0.946 nan 8.190 nan 0.000 0.438 87 T N 2.631 117.097 114.554 -0.147 0.000 2.906 87 T HA 0.637 4.987 4.350 -0.000 0.000 0.295 87 T C 0.870 175.528 174.700 -0.070 0.000 1.075 87 T CA 0.322 62.333 62.100 -0.148 0.000 1.005 87 T CB 1.968 70.588 68.868 -0.412 0.000 1.136 87 T HN 0.764 nan 8.240 nan 0.000 0.498 88 A N 1.985 124.780 122.820 -0.041 0.000 2.067 88 A HA 0.321 4.641 4.320 -0.000 0.000 0.217 88 A C 0.748 178.314 177.584 -0.029 0.000 1.156 88 A CA 0.715 52.741 52.037 -0.018 0.000 0.683 88 A CB -0.165 18.830 19.000 -0.008 0.000 0.808 88 A HN 0.757 nan 8.150 nan 0.000 0.455 89 E N -1.256 118.912 120.200 -0.055 0.000 2.347 89 E HA 0.504 4.854 4.350 -0.000 0.000 0.285 89 E C -1.209 175.384 176.600 -0.012 0.000 0.925 89 E CA -0.548 55.834 56.400 -0.030 0.000 0.779 89 E CB 1.690 31.370 29.700 -0.034 0.000 1.233 89 E HN 0.233 nan 8.360 nan 0.000 0.414 90 A N 4.440 127.289 122.820 0.048 0.000 2.438 90 A HA 0.303 4.623 4.320 -0.000 0.000 0.280 90 A C -0.451 177.134 177.584 0.002 0.000 1.160 90 A CA 0.301 52.403 52.037 0.107 0.000 0.821 90 A CB 0.044 19.118 19.000 0.123 0.000 1.101 90 A HN 0.447 nan 8.150 nan 0.000 0.515 91 K N 1.941 122.314 120.400 -0.045 0.000 2.378 91 K HA 0.251 4.571 4.320 -0.000 0.000 0.252 91 K C 0.795 177.325 176.600 -0.117 0.000 0.931 91 K CA -0.690 55.551 56.287 -0.077 0.000 0.794 91 K CB 2.333 34.783 32.500 -0.083 0.000 1.181 91 K HN 0.698 nan 8.250 nan 0.000 0.425 92 K N 2.349 122.693 120.400 -0.095 0.000 2.059 92 K HA -0.308 4.012 4.320 -0.000 0.000 0.212 92 K C 1.612 178.151 176.600 -0.102 0.000 1.050 92 K CA 2.333 58.559 56.287 -0.102 0.000 0.927 92 K CB 0.131 32.591 32.500 -0.067 0.000 0.714 92 K HN 0.682 nan 8.250 nan 0.000 0.447 93 E N 0.399 120.555 120.200 -0.073 0.000 2.077 93 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 93 E C 1.733 178.305 176.600 -0.047 0.000 0.989 93 E CA 1.612 57.986 56.400 -0.042 0.000 0.800 93 E CB -0.245 29.446 29.700 -0.016 0.000 0.746 93 E HN 0.597 nan 8.360 nan 0.000 0.452 94 N N 1.062 119.687 118.700 -0.124 0.000 2.216 94 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 94 N C 1.875 177.236 175.510 -0.247 0.000 1.017 94 N CA 1.494 54.399 53.050 -0.240 0.000 0.861 94 N CB -0.649 37.490 38.487 -0.580 0.000 0.986 94 N HN 0.330 nan 8.380 nan 0.000 0.428 95 I N 0.509 120.870 120.570 -0.349 0.000 2.179 95 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 95 I C 2.131 178.110 176.117 -0.229 0.000 1.088 95 I CA 1.139 62.118 61.300 -0.536 0.000 1.357 95 I CB -0.227 37.420 38.000 -0.588 0.000 1.051 95 I HN 0.084 nan 8.210 nan 0.000 0.409 96 I N 0.555 121.049 120.570 -0.126 0.000 2.394 96 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 96 I C 2.729 178.862 176.117 0.028 0.000 1.136 96 I CA 1.068 62.340 61.300 -0.047 0.000 1.425 96 I CB -0.395 37.582 38.000 -0.037 0.000 1.079 96 I HN 0.177 nan 8.210 nan 0.000 0.425 97 A N 0.781 123.655 122.820 0.090 0.000 1.898 97 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 97 A C 2.558 180.296 177.584 0.257 0.000 1.181 97 A CA 1.742 53.898 52.037 0.199 0.000 0.620 97 A CB -0.764 18.441 19.000 0.341 0.000 0.819 97 A HN 0.406 nan 8.150 nan 0.000 0.442 98 A N -0.019 123.009 122.820 0.347 0.000 1.877 98 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 98 A C 2.536 180.208 177.584 0.148 0.000 1.186 98 A CA 2.225 54.468 52.037 0.343 0.000 0.620 98 A CB -1.123 18.143 19.000 0.442 0.000 0.822 98 A HN 1.062 nan 8.150 nan 0.000 0.443 99 A N -0.732 122.127 122.820 0.065 0.000 1.865 99 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 99 A C 2.129 179.730 177.584 0.029 0.000 1.191 99 A CA 1.797 53.848 52.037 0.024 0.000 0.623 99 A CB -0.725 18.264 19.000 -0.017 0.000 0.826 99 A HN 0.648 nan 8.150 nan 0.000 0.444 100 Q N -0.991 118.830 119.800 0.035 0.000 2.135 100 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 100 Q C 2.141 178.156 176.000 0.025 0.000 0.981 100 Q CA 1.467 57.287 55.803 0.027 0.000 0.856 100 Q CB -0.320 28.437 28.738 0.032 0.000 0.902 100 Q HN 0.698 nan 8.270 nan 0.000 0.425 101 A N -0.476 122.367 122.820 0.038 0.000 2.218 101 A HA 0.320 4.640 4.320 -0.000 0.000 0.209 101 A C 1.328 178.917 177.584 0.007 0.000 1.168 101 A CA 0.739 52.786 52.037 0.017 0.000 0.804 101 A CB 0.080 19.086 19.000 0.010 0.000 0.834 101 A HN 0.433 nan 8.150 nan 0.000 0.482 102 G N -1.382 107.428 108.800 0.018 0.000 2.140 102 G HA2 0.165 4.125 3.960 -0.000 0.000 0.211 102 G HA3 0.165 4.125 3.960 -0.000 0.000 0.211 102 G C 0.339 175.242 174.900 0.006 0.000 1.013 102 G CA 0.120 45.223 45.100 0.005 0.000 0.705 102 G HN 1.559 nan 8.290 nan 0.000 0.508 103 A N 0.126 122.971 122.820 0.042 0.000 2.567 103 A HA 0.587 4.907 4.320 -0.000 0.000 0.240 103 A C 1.641 179.239 177.584 0.023 0.000 1.053 103 A CA 1.297 53.367 52.037 0.056 0.000 0.755 103 A CB 0.274 19.370 19.000 0.159 0.000 0.978 103 A HN 1.156 nan 8.150 nan 0.000 0.507 104 S N 1.474 117.161 115.700 -0.022 0.000 2.406 104 S HA 0.249 4.719 4.470 -0.000 0.000 0.228 104 S C 1.019 175.620 174.600 0.000 0.000 1.020 104 S CA 0.926 59.100 58.200 -0.043 0.000 0.965 104 S CB -0.032 63.087 63.200 -0.135 0.000 0.798 104 S HN 1.351 nan 8.310 nan 0.000 0.488 105 G N -0.766 108.056 108.800 0.036 0.000 2.682 105 G HA2 0.596 4.556 3.960 -0.000 0.000 0.290 105 G HA3 0.596 4.556 3.960 -0.000 0.000 0.290 105 G C -2.209 172.781 174.900 0.151 0.000 1.425 105 G CA -0.666 44.477 45.100 0.072 0.000 0.807 105 G HN 0.129 nan 8.290 nan 0.000 0.482 106 Y N -0.259 120.034 120.300 -0.011 0.000 2.401 106 Y HA 0.634 5.184 4.550 -0.000 0.000 0.330 106 Y C -1.431 174.441 175.900 -0.047 0.000 1.071 106 Y CA -0.880 57.218 58.100 -0.003 0.000 1.049 106 Y CB 2.093 40.550 38.460 -0.005 0.000 1.239 106 Y HN 0.694 nan 8.280 nan 0.000 0.437 107 V N 6.839 126.513 119.914 -0.399 0.000 2.888 107 V HA 0.613 4.733 4.120 -0.000 0.000 0.309 107 V C -1.714 174.217 176.094 -0.271 0.000 1.114 107 V CA -0.685 61.446 62.300 -0.281 0.000 0.940 107 V CB 2.287 33.863 31.823 -0.412 0.000 1.021 107 V HN 0.595 nan 8.190 nan 0.000 0.426 108 V N 7.222 127.087 119.914 -0.082 0.000 2.406 108 V HA 0.383 4.503 4.120 -0.000 0.000 0.272 108 V C 0.339 176.555 176.094 0.203 0.000 1.043 108 V CA -0.518 61.788 62.300 0.010 0.000 0.915 108 V CB 1.375 33.217 31.823 0.033 0.000 0.988 108 V HN 0.939 nan 8.190 nan 0.000 0.466 109 K N 7.049 127.567 120.400 0.196 0.000 2.144 109 K HA 0.578 4.898 4.320 -0.000 0.000 0.270 109 K C -2.525 174.103 176.600 0.047 0.000 1.005 109 K CA -1.437 54.948 56.287 0.164 0.000 0.932 109 K CB 0.925 33.475 32.500 0.083 0.000 1.021 109 K HN 0.410 nan 8.250 nan 0.000 0.462 110 P HA 0.172 nan 4.420 nan 0.000 0.277 110 P C -1.151 176.129 177.300 -0.033 0.000 1.240 110 P CA -0.360 62.663 63.100 -0.128 0.000 0.798 110 P CB 0.272 31.905 31.700 -0.111 0.000 0.979 111 F N -1.808 118.143 119.950 0.000 0.000 2.588 111 F HA 0.647 5.174 4.527 -0.000 0.000 0.314 111 F C 0.236 176.035 175.800 -0.001 0.000 1.069 111 F CA -1.130 56.869 58.000 -0.002 0.000 0.931 111 F CB 0.609 39.604 39.000 -0.007 0.000 1.260 111 F HN 0.324 nan 8.300 nan 0.000 0.465 112 T N -1.247 113.442 114.554 0.225 0.000 2.816 112 T HA 0.558 4.908 4.350 -0.000 0.000 0.282 112 T C 1.143 175.965 174.700 0.203 0.000 0.993 112 T CA -0.164 62.016 62.100 0.135 0.000 0.994 112 T CB 1.346 70.268 68.868 0.089 0.000 1.025 112 T HN 1.045 nan 8.240 nan 0.000 0.529 113 A N 0.816 123.707 122.820 0.119 0.000 1.908 113 A HA 0.131 4.451 4.320 -0.000 0.000 0.218 113 A C 2.631 180.272 177.584 0.095 0.000 1.181 113 A CA 1.937 54.039 52.037 0.109 0.000 0.627 113 A CB -1.584 17.451 19.000 0.059 0.000 0.818 113 A HN 1.227 nan 8.150 nan 0.000 0.445 114 A N -1.133 121.733 122.820 0.076 0.000 1.902 114 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 114 A C 2.313 179.929 177.584 0.053 0.000 1.181 114 A CA 2.280 54.352 52.037 0.057 0.000 0.623 114 A CB -1.232 17.795 19.000 0.046 0.000 0.818 114 A HN 0.431 nan 8.150 nan 0.000 0.443 115 T N 0.145 114.742 114.554 0.071 0.000 2.708 115 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 115 T C 1.847 176.527 174.700 -0.034 0.000 1.037 115 T CA 1.496 63.619 62.100 0.038 0.000 1.146 115 T CB -0.413 68.507 68.868 0.087 0.000 0.865 115 T HN 0.312 nan 8.240 nan 0.000 0.435 116 L N 1.521 122.744 121.223 -0.000 0.000 2.013 116 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 116 L C 2.421 179.251 176.870 -0.066 0.000 1.073 116 L CA 2.005 56.782 54.840 -0.104 0.000 0.753 116 L CB -0.745 41.351 42.059 0.062 0.000 0.890 116 L HN 0.309 nan 8.230 nan 0.000 0.432 117 E N -0.662 119.547 120.200 0.015 0.000 2.085 117 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 117 E C 1.994 178.606 176.600 0.019 0.000 0.994 117 E CA 1.601 58.031 56.400 0.051 0.000 0.801 117 E CB -0.114 29.631 29.700 0.076 0.000 0.743 117 E HN 0.675 nan 8.360 nan 0.000 0.453 118 E N 0.037 120.238 120.200 0.002 0.000 2.085 118 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 118 E C 2.132 178.707 176.600 -0.042 0.000 0.994 118 E CA 1.017 57.414 56.400 -0.005 0.000 0.801 118 E CB 0.083 29.782 29.700 -0.002 0.000 0.743 118 E HN 0.066 nan 8.360 nan 0.000 0.453 119 K N 0.680 121.030 120.400 -0.084 0.000 2.057 119 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 119 K C 2.230 178.736 176.600 -0.157 0.000 1.050 119 K CA 0.840 57.061 56.287 -0.109 0.000 0.935 119 K CB -0.462 31.943 32.500 -0.158 0.000 0.715 119 K HN 0.195 nan 8.250 nan 0.000 0.439 120 L N 1.229 122.309 121.223 -0.238 0.000 2.056 120 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 120 L C 1.982 178.414 176.870 -0.730 0.000 1.078 120 L CA 1.039 55.542 54.840 -0.563 0.000 0.749 120 L CB -0.549 41.176 42.059 -0.556 0.000 0.901 120 L HN 0.149 nan 8.230 nan 0.000 0.433 121 N N 0.400 118.965 118.700 -0.225 0.000 2.166 121 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 121 N C 1.759 177.278 175.510 0.015 0.000 1.019 121 N CA 1.165 54.234 53.050 0.032 0.000 0.856 121 N CB -0.132 38.429 38.487 0.123 0.000 0.993 121 N HN 0.302 nan 8.380 nan 0.000 0.426 122 K N 0.501 120.881 120.400 -0.034 0.000 2.032 122 K HA -0.050 4.270 4.320 -0.000 0.000 0.209 122 K C 2.048 178.645 176.600 -0.004 0.000 1.048 122 K CA 0.974 57.257 56.287 -0.007 0.000 0.927 122 K CB -0.145 32.346 32.500 -0.015 0.000 0.712 122 K HN 0.176 nan 8.250 nan 0.000 0.441 123 I N 0.143 120.671 120.570 -0.070 0.000 2.202 123 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 123 I C 1.932 178.108 176.117 0.098 0.000 1.091 123 I CA 1.072 62.353 61.300 -0.031 0.000 1.368 123 I CB -0.346 37.627 38.000 -0.045 0.000 1.058 123 I HN 0.014 nan 8.210 nan 0.000 0.410 124 F N 1.489 121.529 119.950 0.150 0.000 2.120 124 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 124 F C 2.545 178.395 175.800 0.083 0.000 1.095 124 F CA 1.258 59.333 58.000 0.125 0.000 1.249 124 F CB -1.241 37.842 39.000 0.139 0.000 0.995 124 F HN 0.152 nan 8.300 nan 0.000 0.480 125 E N 0.080 120.431 120.200 0.252 0.000 2.051 125 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 125 E C 2.149 178.814 176.600 0.108 0.000 0.991 125 E CA 1.475 57.967 56.400 0.153 0.000 0.799 125 E CB -0.241 29.526 29.700 0.112 0.000 0.748 125 E HN 0.269 nan 8.360 nan 0.000 0.449 126 K N 1.084 121.538 120.400 0.090 0.000 2.097 126 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 126 K C 1.703 178.341 176.600 0.064 0.000 1.049 126 K CA 1.078 57.402 56.287 0.061 0.000 0.933 126 K CB 0.002 32.526 32.500 0.041 0.000 0.717 126 K HN 0.063 nan 8.250 nan 0.000 0.442 127 L N -0.336 120.942 121.223 0.092 0.000 2.592 127 L HA 0.239 4.579 4.340 -0.000 0.000 0.227 127 L C 0.891 177.811 176.870 0.084 0.000 1.127 127 L CA 0.238 55.127 54.840 0.082 0.000 0.884 127 L CB 0.014 42.131 42.059 0.097 0.000 1.065 127 L HN 0.542 nan 8.230 nan 0.000 0.457 128 G N 0.778 109.634 108.800 0.094 0.000 2.249 128 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.273 128 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.273 128 G C 0.178 175.120 174.900 0.071 0.000 1.036 128 G CA 0.330 45.474 45.100 0.075 0.000 0.824 128 G HN 0.267 nan 8.290 nan 0.000 0.504 129 M N 0.000 119.666 119.600 0.109 0.000 2.572 129 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 129 M CA 0.000 55.326 55.300 0.044 0.000 0.988 129 M CB 0.000 32.647 32.600 0.079 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411