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 2che_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 0.000 177.495 177.584 -0.149 0.000 1.274 2 A CA 0.000 51.736 52.037 -0.502 0.000 0.836 2 A CB 0.000 18.214 19.000 -1.310 0.000 0.831 3 D N 1.564 121.919 120.400 -0.074 0.000 2.472 3 D HA 0.154 4.794 4.640 -0.001 0.000 0.248 3 D C 1.019 177.396 176.300 0.130 0.000 1.174 3 D CA 0.417 54.423 54.000 0.011 0.000 0.883 3 D CB 1.075 41.883 40.800 0.013 0.000 1.149 3 D HN 0.370 nan 8.370 nan 0.000 0.488 4 K N 2.050 122.478 120.400 0.047 0.000 2.360 4 K HA -0.071 4.248 4.320 -0.001 0.000 0.201 4 K C 0.931 177.646 176.600 0.192 0.000 1.046 4 K CA 0.887 57.170 56.287 -0.005 0.000 0.945 4 K CB 0.206 32.602 32.500 -0.173 0.000 0.750 4 K HN 0.409 nan 8.250 nan 0.000 0.464 5 E N 0.030 120.319 120.200 0.148 0.000 2.465 5 E HA -0.008 4.341 4.350 -0.001 0.000 0.191 5 E C -0.257 176.438 176.600 0.159 0.000 1.053 5 E CA -0.226 56.258 56.400 0.140 0.000 0.869 5 E CB -0.161 29.576 29.700 0.062 0.000 0.977 5 E HN 0.059 nan 8.360 nan 0.000 0.483 6 L N 1.984 123.333 121.223 0.211 0.000 2.578 6 L HA -0.064 4.275 4.340 -0.001 0.000 0.279 6 L C 0.448 177.376 176.870 0.097 0.000 1.227 6 L CA 0.663 55.554 54.840 0.085 0.000 0.900 6 L CB 0.212 42.275 42.059 0.007 0.000 1.144 6 L HN -0.183 nan 8.230 nan 0.000 0.496 7 K N 4.736 125.139 120.400 0.006 0.000 2.316 7 K HA 0.260 4.579 4.320 -0.001 0.000 0.289 7 K C -1.047 175.624 176.600 0.119 0.000 1.070 7 K CA -0.269 56.044 56.287 0.044 0.000 0.928 7 K CB 0.226 32.616 32.500 -0.182 0.000 1.039 7 K HN 0.377 nan 8.250 nan 0.000 0.480 8 F N 4.023 124.113 119.950 0.233 0.000 2.399 8 F HA 0.345 4.871 4.527 -0.002 0.000 0.334 8 F C -0.094 175.940 175.800 0.390 0.000 1.097 8 F CA -0.956 57.217 58.000 0.288 0.000 1.076 8 F CB 1.084 40.164 39.000 0.134 0.000 1.162 8 F HN 0.305 nan 8.300 nan 0.000 0.495 9 L N 4.079 125.591 121.223 0.482 0.000 2.319 9 L HA 0.627 4.966 4.340 -0.001 0.000 0.281 9 L C -1.195 175.798 176.870 0.205 0.000 1.005 9 L CA -0.531 54.445 54.840 0.225 0.000 0.828 9 L CB 1.299 43.205 42.059 -0.254 0.000 1.227 9 L HN 0.336 nan 8.230 nan 0.000 0.415 10 V N 6.067 126.090 119.914 0.182 0.000 2.370 10 V HA 0.477 4.597 4.120 -0.001 0.000 0.279 10 V C -0.357 175.795 176.094 0.097 0.000 1.029 10 V CA -0.600 61.790 62.300 0.149 0.000 0.870 10 V CB 1.623 33.530 31.823 0.140 0.000 0.984 10 V HN 0.501 nan 8.190 nan 0.000 0.451 11 V N 4.467 124.434 119.914 0.089 0.000 2.357 11 V HA 0.650 4.769 4.120 -0.001 0.000 0.284 11 V C -0.473 175.672 176.094 0.085 0.000 1.018 11 V CA -0.319 62.017 62.300 0.060 0.000 0.841 11 V CB 1.485 33.323 31.823 0.026 0.000 0.991 11 V HN 0.933 nan 8.190 nan 0.000 0.437 12 D N 2.761 123.210 120.400 0.080 0.000 2.769 12 D HA 0.118 4.757 4.640 -0.001 0.000 0.219 12 D C -0.205 176.144 176.300 0.082 0.000 1.245 12 D CA -0.277 53.790 54.000 0.112 0.000 0.801 12 D CB 2.724 43.615 40.800 0.151 0.000 1.598 12 D HN 0.636 nan 8.370 nan 0.000 0.485 13 D N 1.188 121.629 120.400 0.068 0.000 2.349 13 D HA -0.025 4.614 4.640 -0.001 0.000 0.224 13 D C 0.197 176.429 176.300 -0.112 0.000 1.029 13 D CA 0.145 54.111 54.000 -0.056 0.000 0.879 13 D CB -0.029 40.695 40.800 -0.127 0.000 0.906 13 D HN 0.089 nan 8.370 nan 0.000 0.528 14 F N 0.912 120.874 119.950 0.019 0.000 2.388 14 F HA 0.241 4.769 4.527 0.001 0.000 0.358 14 F C 1.720 177.528 175.800 0.013 0.000 1.122 14 F CA -0.774 57.234 58.000 0.013 0.000 1.056 14 F CB 2.028 41.034 39.000 0.010 0.000 1.155 14 F HN -0.273 nan 8.300 nan 0.000 0.461 15 S N 1.395 117.203 115.700 0.180 0.000 2.374 15 S HA -0.196 4.274 4.470 -0.001 0.000 0.227 15 S C 2.143 176.806 174.600 0.104 0.000 1.037 15 S CA 2.188 60.454 58.200 0.111 0.000 1.024 15 S CB -0.111 63.134 63.200 0.076 0.000 0.861 15 S HN 0.816 nan 8.310 nan 0.000 0.456 16 T N 1.319 115.947 114.554 0.124 0.000 2.788 16 T HA -0.083 4.267 4.350 -0.001 0.000 0.268 16 T C 1.741 176.459 174.700 0.030 0.000 1.044 16 T CA 1.562 63.699 62.100 0.063 0.000 1.139 16 T CB -0.246 68.651 68.868 0.048 0.000 0.867 16 T HN 0.325 nan 8.240 nan 0.000 0.454 17 M N 1.023 120.656 119.600 0.056 0.000 2.200 17 M HA 0.066 4.545 4.480 -0.001 0.000 0.265 17 M C 2.098 178.423 176.300 0.043 0.000 1.066 17 M CA 1.386 56.696 55.300 0.016 0.000 1.127 17 M CB -0.177 32.445 32.600 0.036 0.000 1.379 17 M HN -0.009 nan 8.290 nan 0.000 0.420 18 R N -0.679 119.868 120.500 0.078 0.000 2.081 18 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 18 R C 2.161 178.492 176.300 0.053 0.000 1.131 18 R CA 1.591 57.736 56.100 0.075 0.000 0.960 18 R CB -0.432 29.917 30.300 0.081 0.000 0.856 18 R HN 0.283 nan 8.270 nan 0.000 0.436 19 R N 0.756 121.281 120.500 0.042 0.000 2.081 19 R HA -0.051 4.289 4.340 -0.001 0.000 0.235 19 R C 2.195 178.501 176.300 0.009 0.000 1.131 19 R CA 1.223 57.339 56.100 0.027 0.000 0.960 19 R CB -0.577 29.737 30.300 0.024 0.000 0.856 19 R HN 0.239 nan 8.270 nan 0.000 0.436 20 I N -0.261 120.303 120.570 -0.010 0.000 2.163 20 I HA -0.288 3.881 4.170 -0.001 0.000 0.243 20 I C 1.938 178.045 176.117 -0.017 0.000 1.085 20 I CA 1.286 62.561 61.300 -0.041 0.000 1.347 20 I CB -0.347 37.590 38.000 -0.104 0.000 1.044 20 I HN -0.036 nan 8.210 nan 0.000 0.408 21 V N 1.101 121.023 119.914 0.012 0.000 2.343 21 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 21 V C 2.634 178.743 176.094 0.026 0.000 1.051 21 V CA 2.225 64.566 62.300 0.068 0.000 1.036 21 V CB -0.915 30.982 31.823 0.124 0.000 0.654 21 V HN 0.475 nan 8.190 nan 0.000 0.451 22 R N 0.843 121.356 120.500 0.022 0.000 2.091 22 R HA -0.220 4.119 4.340 -0.001 0.000 0.238 22 R C 2.240 178.542 176.300 0.003 0.000 1.136 22 R CA 2.161 58.267 56.100 0.010 0.000 0.959 22 R CB -0.567 29.753 30.300 0.033 0.000 0.856 22 R HN 0.592 nan 8.270 nan 0.000 0.437 23 N N 0.276 118.981 118.700 0.009 0.000 2.142 23 N HA -0.140 4.600 4.740 -0.001 0.000 0.186 23 N C 1.637 177.153 175.510 0.011 0.000 1.023 23 N CA 1.020 54.074 53.050 0.007 0.000 0.852 23 N CB 0.048 38.537 38.487 0.003 0.000 0.998 23 N HN 0.178 nan 8.380 nan 0.000 0.424 24 L N 1.363 122.597 121.223 0.019 0.000 2.012 24 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 24 L C 2.356 179.242 176.870 0.026 0.000 1.073 24 L CA 0.981 55.846 54.840 0.042 0.000 0.748 24 L CB -1.320 40.799 42.059 0.100 0.000 0.891 24 L HN 0.212 nan 8.230 nan 0.000 0.431 25 L N -0.750 120.460 121.223 -0.021 0.000 2.042 25 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 25 L C 2.524 179.416 176.870 0.038 0.000 1.076 25 L CA 1.533 56.341 54.840 -0.052 0.000 0.749 25 L CB -1.220 40.694 42.059 -0.242 0.000 0.893 25 L HN 0.208 nan 8.230 nan 0.000 0.432 26 K N -0.029 120.379 120.400 0.014 0.000 2.044 26 K HA -0.236 4.084 4.320 -0.001 0.000 0.210 26 K C 2.099 178.702 176.600 0.005 0.000 1.049 26 K CA 1.576 57.872 56.287 0.016 0.000 0.927 26 K CB -0.255 32.252 32.500 0.012 0.000 0.713 26 K HN 0.332 nan 8.250 nan 0.000 0.443 27 E N -0.467 119.739 120.200 0.010 0.000 2.209 27 E HA -0.180 4.169 4.350 -0.001 0.000 0.196 27 E C 1.016 177.615 176.600 -0.001 0.000 0.993 27 E CA 0.841 57.245 56.400 0.006 0.000 0.819 27 E CB 0.117 29.827 29.700 0.017 0.000 0.745 27 E HN 0.061 nan 8.360 nan 0.000 0.477 28 L N -0.829 120.403 121.223 0.015 0.000 2.509 28 L HA 0.221 4.561 4.340 -0.001 0.000 0.222 28 L C 1.555 178.316 176.870 -0.181 0.000 1.123 28 L CA 1.340 56.181 54.840 0.000 0.000 0.856 28 L CB 0.337 42.496 42.059 0.166 0.000 0.985 28 L HN 0.336 nan 8.230 nan 0.000 0.456 29 G N -1.410 107.292 108.800 -0.162 0.000 2.148 29 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.203 29 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.203 29 G C 0.060 174.777 174.900 -0.304 0.000 0.993 29 G CA -0.427 44.522 45.100 -0.251 0.000 0.661 29 G HN 0.147 nan 8.290 nan 0.000 0.518 30 F N 1.790 121.727 119.950 -0.022 0.000 2.303 30 F HA 0.456 4.982 4.527 -0.001 0.000 0.368 30 F C 1.111 176.898 175.800 -0.022 0.000 1.105 30 F CA -1.050 56.949 58.000 -0.002 0.000 1.153 30 F CB 0.930 39.881 39.000 -0.082 0.000 1.362 30 F HN -0.036 nan 8.300 nan 0.000 0.511 31 N N 1.304 120.105 118.700 0.169 0.000 2.299 31 N HA -0.038 4.701 4.740 -0.001 0.000 0.187 31 N C 0.061 175.653 175.510 0.138 0.000 1.099 31 N CA 0.186 53.303 53.050 0.111 0.000 0.867 31 N CB 0.260 38.784 38.487 0.063 0.000 0.974 31 N HN 0.477 nan 8.380 nan 0.000 0.477 32 N N 1.722 120.548 118.700 0.210 0.000 2.968 32 N HA 0.138 4.877 4.740 -0.001 0.000 0.271 32 N C -1.126 174.543 175.510 0.265 0.000 1.174 32 N CA 0.168 53.340 53.050 0.203 0.000 1.096 32 N CB 0.616 39.244 38.487 0.235 0.000 1.403 32 N HN -0.146 nan 8.380 nan 0.000 0.522 33 V N 1.520 121.555 119.914 0.203 0.000 2.656 33 V HA 0.412 4.531 4.120 -0.001 0.000 0.307 33 V C -0.240 175.983 176.094 0.216 0.000 1.051 33 V CA -0.833 61.613 62.300 0.243 0.000 0.893 33 V CB 2.491 34.408 31.823 0.158 0.000 0.999 33 V HN 0.263 nan 8.190 nan 0.000 0.426 34 E N 2.096 122.474 120.200 0.297 0.000 2.320 34 E HA 0.695 5.045 4.350 -0.001 0.000 0.264 34 E C -0.900 175.829 176.600 0.215 0.000 0.923 34 E CA -0.806 55.759 56.400 0.274 0.000 0.796 34 E CB 2.297 32.248 29.700 0.420 0.000 1.262 34 E HN 0.741 nan 8.360 nan 0.000 0.428 35 E N -0.055 120.234 120.200 0.149 0.000 2.312 35 E HA 0.829 5.178 4.350 -0.001 0.000 0.267 35 E C -1.209 175.429 176.600 0.063 0.000 0.894 35 E CA -1.209 55.250 56.400 0.099 0.000 0.773 35 E CB 2.406 32.156 29.700 0.083 0.000 1.241 35 E HN 0.439 nan 8.360 nan 0.000 0.432 36 A N 1.291 124.135 122.820 0.039 0.000 2.549 36 A HA 0.355 4.674 4.320 -0.001 0.000 0.297 36 A C -0.168 177.424 177.584 0.014 0.000 1.061 36 A CA -0.573 51.470 52.037 0.011 0.000 0.690 36 A CB 1.420 20.404 19.000 -0.026 0.000 1.287 36 A HN 0.711 nan 8.150 nan 0.000 0.402 37 E N -0.050 120.151 120.200 0.001 0.000 2.318 37 E HA 0.080 4.430 4.350 -0.001 0.000 0.193 37 E C -0.279 176.310 176.600 -0.018 0.000 0.998 37 E CA 1.139 57.535 56.400 -0.008 0.000 0.859 37 E CB 0.311 29.999 29.700 -0.020 0.000 0.812 37 E HN 0.804 nan 8.360 nan 0.000 0.492 38 D N -3.080 117.306 120.400 -0.023 0.000 2.738 38 D HA 0.061 4.700 4.640 -0.001 0.000 0.308 38 D C 0.889 177.166 176.300 -0.038 0.000 1.311 38 D CA -0.195 53.786 54.000 -0.031 0.000 0.799 38 D CB -0.022 40.753 40.800 -0.042 0.000 1.332 38 D HN -0.115 nan 8.370 nan 0.000 0.441 39 G N -0.407 108.365 108.800 -0.047 0.000 2.440 39 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.218 39 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.218 39 G C 1.522 176.390 174.900 -0.054 0.000 1.154 39 G CA 2.043 47.110 45.100 -0.055 0.000 0.767 39 G HN 0.842 nan 8.290 nan 0.000 0.552 40 V N 0.380 120.265 119.914 -0.048 0.000 2.453 40 V HA -0.095 4.024 4.120 -0.001 0.000 0.247 40 V C 2.216 178.286 176.094 -0.039 0.000 1.048 40 V CA 2.861 65.135 62.300 -0.042 0.000 1.049 40 V CB -0.385 31.416 31.823 -0.036 0.000 0.672 40 V HN 0.324 nan 8.190 nan 0.000 0.457 41 D N 0.781 121.159 120.400 -0.037 0.000 2.104 41 D HA -0.134 4.506 4.640 -0.001 0.000 0.194 41 D C 2.137 178.409 176.300 -0.047 0.000 0.994 41 D CA 2.065 56.046 54.000 -0.031 0.000 0.830 41 D CB -0.353 40.433 40.800 -0.023 0.000 0.959 41 D HN 0.596 nan 8.370 nan 0.000 0.452 42 A N 0.172 122.953 122.820 -0.064 0.000 1.883 42 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 42 A C 2.508 180.013 177.584 -0.132 0.000 1.186 42 A CA 1.296 53.266 52.037 -0.112 0.000 0.624 42 A CB -0.923 18.014 19.000 -0.105 0.000 0.822 42 A HN 0.384 nan 8.150 nan 0.000 0.444 43 L N -0.643 120.526 121.223 -0.091 0.000 2.083 43 L HA -0.222 4.118 4.340 -0.001 0.000 0.209 43 L C 2.372 179.212 176.870 -0.051 0.000 1.083 43 L CA 1.556 56.352 54.840 -0.074 0.000 0.752 43 L CB -0.659 41.368 42.059 -0.054 0.000 0.899 43 L HN 0.525 nan 8.230 nan 0.000 0.433 44 N N -0.387 118.290 118.700 -0.038 0.000 2.084 44 N HA -0.176 4.563 4.740 -0.001 0.000 0.190 44 N C 1.737 177.250 175.510 0.005 0.000 1.030 44 N CA 0.962 54.005 53.050 -0.012 0.000 0.849 44 N CB 0.128 38.611 38.487 -0.007 0.000 1.012 44 N HN 0.253 nan 8.380 nan 0.000 0.423 45 K N 1.009 121.400 120.400 -0.015 0.000 2.103 45 K HA -0.046 4.273 4.320 -0.001 0.000 0.204 45 K C 1.936 178.569 176.600 0.054 0.000 1.052 45 K CA 0.679 56.986 56.287 0.033 0.000 0.945 45 K CB -0.514 31.979 32.500 -0.012 0.000 0.722 45 K HN 0.279 nan 8.250 nan 0.000 0.443 46 L N 1.633 122.789 121.223 -0.112 0.000 2.362 46 L HA -0.152 4.187 4.340 -0.001 0.000 0.219 46 L C 2.385 179.316 176.870 0.102 0.000 1.134 46 L CA 0.658 55.454 54.840 -0.074 0.000 0.807 46 L CB -0.311 41.641 42.059 -0.178 0.000 0.927 46 L HN 0.112 nan 8.230 nan 0.000 0.447 47 Q N -0.016 119.826 119.800 0.071 0.000 2.119 47 Q HA -0.107 4.232 4.340 -0.001 0.000 0.201 47 Q C 2.461 178.514 176.000 0.090 0.000 0.972 47 Q CA 1.627 57.468 55.803 0.064 0.000 0.847 47 Q CB -0.472 28.289 28.738 0.039 0.000 0.903 47 Q HN 0.507 nan 8.270 nan 0.000 0.433 48 A N 0.327 123.224 122.820 0.129 0.000 2.121 48 A HA 0.261 4.580 4.320 -0.001 0.000 0.218 48 A C 1.119 178.766 177.584 0.105 0.000 1.154 48 A CA 1.211 53.317 52.037 0.114 0.000 0.679 48 A CB -0.713 18.364 19.000 0.130 0.000 0.795 48 A HN 0.435 nan 8.150 nan 0.000 0.458 49 G N -2.786 106.115 108.800 0.168 0.000 2.782 49 G HA2 0.317 4.276 3.960 -0.001 0.000 0.228 49 G HA3 0.317 4.276 3.960 -0.001 0.000 0.228 49 G C 1.135 176.039 174.900 0.008 0.000 1.372 49 G CA 0.409 45.584 45.100 0.125 0.000 0.862 49 G HN 2.094 nan 8.290 nan 0.000 0.547 50 G N -1.932 106.852 108.800 -0.026 0.000 2.168 50 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.263 50 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.263 50 G C 0.522 175.293 174.900 -0.215 0.000 0.977 50 G CA 1.012 46.038 45.100 -0.124 0.000 0.659 50 G HN 1.552 nan 8.290 nan 0.000 0.533 51 F N 0.176 120.127 119.950 0.001 0.000 2.459 51 F HA 0.483 5.009 4.527 -0.002 0.000 0.346 51 F C 1.701 177.481 175.800 -0.034 0.000 1.128 51 F CA 1.198 59.195 58.000 -0.006 0.000 1.268 51 F CB 1.415 40.415 39.000 0.000 0.000 1.161 51 F HN 0.002 nan 8.300 nan 0.000 0.583 52 G N 1.448 110.308 108.800 0.100 0.000 2.833 52 G HA2 0.180 4.140 3.960 -0.001 0.000 0.214 52 G HA3 0.180 4.140 3.960 -0.001 0.000 0.214 52 G C -0.905 173.995 174.900 -0.001 0.000 1.075 52 G CA 0.224 45.331 45.100 0.012 0.000 0.799 52 G HN 0.401 nan 8.290 nan 0.000 0.541 53 F N 0.146 119.974 119.950 -0.204 0.000 2.669 53 F HA 0.573 5.099 4.527 -0.001 0.000 0.315 53 F C -1.827 173.912 175.800 -0.102 0.000 1.109 53 F CA -1.446 56.388 58.000 -0.277 0.000 1.028 53 F CB 1.431 39.970 39.000 -0.769 0.000 1.287 53 F HN -0.143 nan 8.300 nan 0.000 0.452 54 I N 6.183 126.763 120.570 0.017 0.000 2.509 54 I HA 0.512 4.681 4.170 -0.001 0.000 0.293 54 I C -0.881 175.377 176.117 0.236 0.000 1.020 54 I CA -0.531 60.837 61.300 0.114 0.000 1.088 54 I CB 2.017 39.987 38.000 -0.050 0.000 1.267 54 I HN 0.377 nan 8.210 nan 0.000 0.430 55 I N 4.875 125.615 120.570 0.284 0.000 2.382 55 I HA 0.340 4.510 4.170 -0.001 0.000 0.285 55 I C -0.239 175.974 176.117 0.161 0.000 1.007 55 I CA -0.131 61.319 61.300 0.250 0.000 1.142 55 I CB 1.605 39.767 38.000 0.270 0.000 1.289 55 I HN 0.458 nan 8.210 nan 0.000 0.453 56 S N 4.248 120.027 115.700 0.131 0.000 2.513 56 S HA 0.342 4.811 4.470 -0.001 0.000 0.299 56 S C -0.880 173.814 174.600 0.156 0.000 1.087 56 S CA -0.679 57.590 58.200 0.114 0.000 1.012 56 S CB 1.605 64.847 63.200 0.072 0.000 1.044 56 S HN 0.640 nan 8.310 nan 0.000 0.485 57 D N 2.809 123.303 120.400 0.156 0.000 2.345 57 D HA 0.088 4.727 4.640 -0.001 0.000 0.247 57 D C 1.014 177.458 176.300 0.239 0.000 1.108 57 D CA -0.402 53.719 54.000 0.202 0.000 0.894 57 D CB 0.418 41.324 40.800 0.176 0.000 1.203 57 D HN 0.700 nan 8.370 nan 0.000 0.430 58 W N 3.942 125.282 121.300 0.066 0.000 2.407 58 W HA -0.080 4.580 4.660 0.000 0.000 0.305 58 W C 0.109 176.656 176.519 0.047 0.000 1.196 58 W CA 0.477 57.853 57.345 0.051 0.000 1.311 58 W CB -0.059 29.434 29.460 0.055 0.000 1.135 58 W HN 0.416 nan 8.180 nan 0.000 0.514 59 N N 1.497 120.330 118.700 0.222 0.000 2.500 59 N HA 0.232 4.972 4.740 -0.001 0.000 0.236 59 N C -1.276 174.271 175.510 0.062 0.000 1.022 59 N CA 0.303 53.409 53.050 0.093 0.000 0.935 59 N CB -0.052 38.558 38.487 0.205 0.000 1.147 59 N HN -0.078 nan 8.380 nan 0.000 0.512 60 M N 2.902 122.490 119.600 -0.021 0.000 2.484 60 M HA 0.476 4.955 4.480 -0.001 0.000 0.289 60 M C -2.438 173.829 176.300 -0.055 0.000 1.206 60 M CA -1.839 53.447 55.300 -0.023 0.000 0.892 60 M CB 2.723 35.309 32.600 -0.023 0.000 1.712 60 M HN 0.285 nan 8.290 nan 0.000 0.462 61 P HA 0.329 nan 4.420 nan 0.000 0.276 61 P C -0.531 176.733 177.300 -0.060 0.000 1.252 61 P CA 0.086 63.151 63.100 -0.058 0.000 0.802 61 P CB 0.719 32.383 31.700 -0.061 0.000 1.035 62 N N -1.686 116.980 118.700 -0.056 0.000 1.961 62 N HA -0.233 4.507 4.740 -0.001 0.000 0.215 62 N C 0.274 175.747 175.510 -0.061 0.000 0.579 62 N CA 1.849 54.867 53.050 -0.053 0.000 4.210 62 N CB -1.264 37.195 38.487 -0.047 0.000 0.734 62 N HN 0.587 nan 8.380 nan 0.000 0.239 63 M N 2.191 121.750 119.600 -0.068 0.000 2.149 63 M HA 0.204 4.683 4.480 -0.001 0.000 0.273 63 M C -1.419 174.822 176.300 -0.098 0.000 0.972 63 M CA -0.598 54.654 55.300 -0.080 0.000 0.984 63 M CB 1.287 33.846 32.600 -0.068 0.000 1.699 63 M HN 0.245 nan 8.290 nan 0.000 0.462 64 D N 3.128 123.444 120.400 -0.140 0.000 2.447 64 D HA 0.371 5.010 4.640 -0.001 0.000 0.265 64 D C 1.168 177.353 176.300 -0.191 0.000 1.250 64 D CA -0.059 53.826 54.000 -0.192 0.000 1.046 64 D CB 0.290 40.912 40.800 -0.297 0.000 1.095 64 D HN 0.619 nan 8.370 nan 0.000 0.555 65 G N -0.827 107.842 108.800 -0.217 0.000 2.418 65 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 65 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 65 G C 1.335 176.147 174.900 -0.148 0.000 1.158 65 G CA 0.911 45.946 45.100 -0.107 0.000 0.771 65 G HN 0.416 nan 8.290 nan 0.000 0.545 66 L N 0.645 121.649 121.223 -0.365 0.000 2.046 66 L HA 0.011 4.350 4.340 -0.001 0.000 0.208 66 L C 2.671 179.454 176.870 -0.146 0.000 1.077 66 L CA 2.043 56.731 54.840 -0.254 0.000 0.747 66 L CB -0.502 41.305 42.059 -0.421 0.000 0.896 66 L HN 0.367 nan 8.230 nan 0.000 0.432 67 E N -0.796 119.302 120.200 -0.170 0.000 2.072 67 E HA -0.239 4.110 4.350 -0.001 0.000 0.191 67 E C 2.118 178.667 176.600 -0.084 0.000 0.985 67 E CA 1.333 57.666 56.400 -0.112 0.000 0.801 67 E CB -0.351 29.282 29.700 -0.112 0.000 0.750 67 E HN 0.452 nan 8.360 nan 0.000 0.452 68 L N 1.296 122.468 121.223 -0.086 0.000 2.017 68 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 68 L C 2.267 179.102 176.870 -0.058 0.000 1.073 68 L CA 1.343 56.142 54.840 -0.068 0.000 0.745 68 L CB -0.529 41.491 42.059 -0.064 0.000 0.894 68 L HN 0.128 nan 8.230 nan 0.000 0.432 69 L N -0.039 121.154 121.223 -0.049 0.000 2.013 69 L HA -0.256 4.084 4.340 -0.001 0.000 0.212 69 L C 2.476 179.323 176.870 -0.038 0.000 1.073 69 L CA 2.026 56.844 54.840 -0.037 0.000 0.753 69 L CB -0.835 41.218 42.059 -0.008 0.000 0.890 69 L HN 0.293 nan 8.230 nan 0.000 0.432 70 K N -1.288 119.089 120.400 -0.037 0.000 2.097 70 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 70 K C 1.850 178.429 176.600 -0.035 0.000 1.049 70 K CA 1.872 58.140 56.287 -0.032 0.000 0.933 70 K CB -0.318 32.162 32.500 -0.033 0.000 0.717 70 K HN 0.466 nan 8.250 nan 0.000 0.442 71 T N 1.480 116.009 114.554 -0.042 0.000 2.777 71 T HA -0.066 4.283 4.350 -0.001 0.000 0.266 71 T C 1.888 176.564 174.700 -0.040 0.000 1.040 71 T CA 0.973 63.049 62.100 -0.040 0.000 1.141 71 T CB -0.126 68.715 68.868 -0.044 0.000 0.868 71 T HN 0.126 nan 8.240 nan 0.000 0.444 72 I N 0.575 121.117 120.570 -0.047 0.000 2.226 72 I HA -0.151 4.019 4.170 -0.001 0.000 0.245 72 I C 2.821 178.912 176.117 -0.043 0.000 1.100 72 I CA 1.043 62.313 61.300 -0.050 0.000 1.374 72 I CB -0.213 37.748 38.000 -0.064 0.000 1.057 72 I HN 0.035 nan 8.210 nan 0.000 0.413 73 R N 0.759 121.234 120.500 -0.041 0.000 2.115 73 R HA -0.039 4.300 4.340 -0.001 0.000 0.230 73 R C 2.143 178.426 176.300 -0.028 0.000 1.111 73 R CA 1.422 57.500 56.100 -0.036 0.000 0.976 73 R CB -0.656 29.624 30.300 -0.034 0.000 0.870 73 R HN 0.361 nan 8.270 nan 0.000 0.445 74 A N 0.723 123.527 122.820 -0.027 0.000 2.169 74 A HA -0.048 4.272 4.320 -0.001 0.000 0.212 74 A C 0.634 178.206 177.584 -0.020 0.000 1.153 74 A CA 0.097 52.121 52.037 -0.022 0.000 0.756 74 A CB -0.007 18.980 19.000 -0.021 0.000 0.813 74 A HN 0.087 nan 8.150 nan 0.000 0.471 75 D N -0.037 120.350 120.400 -0.022 0.000 2.274 75 D HA 0.197 4.836 4.640 -0.001 0.000 0.239 75 D C 1.396 177.686 176.300 -0.015 0.000 1.104 75 D CA 0.618 54.607 54.000 -0.018 0.000 0.840 75 D CB 1.514 42.303 40.800 -0.019 0.000 1.100 75 D HN 0.173 nan 8.370 nan 0.000 0.477 76 S N 3.494 119.187 115.700 -0.011 0.000 2.374 76 S HA -0.235 4.235 4.470 -0.001 0.000 0.227 76 S C 1.803 176.399 174.600 -0.007 0.000 1.037 76 S CA 1.521 59.715 58.200 -0.009 0.000 1.024 76 S CB -0.119 63.077 63.200 -0.007 0.000 0.861 76 S HN 0.511 nan 8.310 nan 0.000 0.456 77 A N 0.799 123.617 122.820 -0.004 0.000 2.021 77 A HA 0.396 4.716 4.320 -0.001 0.000 0.216 77 A C 2.111 179.696 177.584 0.001 0.000 1.163 77 A CA 1.023 53.061 52.037 0.001 0.000 0.676 77 A CB -0.339 18.666 19.000 0.007 0.000 0.818 77 A HN 0.678 nan 8.150 nan 0.000 0.453 78 M N -0.414 119.182 119.600 -0.006 0.000 2.306 78 M HA 0.044 4.524 4.480 -0.001 0.000 0.292 78 M C 1.624 177.907 176.300 -0.029 0.000 1.018 78 M CA 0.663 55.955 55.300 -0.013 0.000 1.007 78 M CB 0.362 32.950 32.600 -0.019 0.000 1.510 78 M HN 0.403 nan 8.290 nan 0.000 0.537 79 S N 1.024 116.708 115.700 -0.027 0.000 2.465 79 S HA -0.081 4.388 4.470 -0.001 0.000 0.241 79 S C 1.744 176.317 174.600 -0.044 0.000 1.000 79 S CA 1.165 59.344 58.200 -0.035 0.000 0.964 79 S CB -0.380 62.804 63.200 -0.027 0.000 0.763 79 S HN 0.506 nan 8.310 nan 0.000 0.512 80 A N 0.307 123.101 122.820 -0.043 0.000 2.267 80 A HA 0.498 4.817 4.320 -0.001 0.000 0.213 80 A C 0.550 178.086 177.584 -0.079 0.000 1.192 80 A CA -0.372 51.634 52.037 -0.051 0.000 0.851 80 A CB -0.212 18.768 19.000 -0.034 0.000 0.881 80 A HN 0.401 nan 8.150 nan 0.000 0.494 81 L N 1.489 122.660 121.223 -0.087 0.000 2.540 81 L HA 0.183 4.522 4.340 -0.001 0.000 0.276 81 L C -2.245 174.486 176.870 -0.232 0.000 1.212 81 L CA -1.541 53.219 54.840 -0.134 0.000 0.893 81 L CB -0.121 41.876 42.059 -0.104 0.000 1.138 81 L HN 0.061 nan 8.230 nan 0.000 0.491 82 P HA 0.131 nan 4.420 nan 0.000 0.268 82 P C -1.012 175.866 177.300 -0.703 0.000 1.204 82 P CA -0.066 62.664 63.100 -0.616 0.000 0.768 82 P CB 0.669 31.746 31.700 -1.038 0.000 0.842 83 V N 4.836 124.466 119.914 -0.474 0.000 2.443 83 V HA 0.254 4.374 4.120 -0.001 0.000 0.293 83 V C -0.257 175.713 176.094 -0.207 0.000 1.021 83 V CA -0.688 61.433 62.300 -0.298 0.000 0.848 83 V CB 1.627 33.354 31.823 -0.161 0.000 0.998 83 V HN 0.348 nan 8.190 nan 0.000 0.424 84 L N 6.087 127.264 121.223 -0.076 0.000 2.265 84 L HA 0.693 5.033 4.340 -0.001 0.000 0.289 84 L C -0.247 176.652 176.870 0.049 0.000 1.033 84 L CA -0.153 54.694 54.840 0.012 0.000 0.814 84 L CB 1.259 43.425 42.059 0.179 0.000 1.203 84 L HN 0.734 nan 8.230 nan 0.000 0.423 85 M N 5.056 124.676 119.600 0.033 0.000 2.249 85 M HA 0.498 4.978 4.480 -0.001 0.000 0.351 85 M C -1.059 175.319 176.300 0.130 0.000 1.180 85 M CA 0.025 55.395 55.300 0.116 0.000 1.127 85 M CB 1.171 33.861 32.600 0.150 0.000 1.546 85 M HN 0.386 nan 8.290 nan 0.000 0.461 86 V N 3.517 123.538 119.914 0.179 0.000 2.448 86 V HA 0.695 4.814 4.120 -0.001 0.000 0.295 86 V C -0.188 176.019 176.094 0.190 0.000 1.025 86 V CA -0.642 61.779 62.300 0.203 0.000 0.859 86 V CB 1.522 33.505 31.823 0.267 0.000 0.988 86 V HN 0.880 nan 8.190 nan 0.000 0.431 87 T N 2.581 117.212 114.554 0.129 0.000 2.896 87 T HA 0.645 4.995 4.350 -0.001 0.000 0.297 87 T C 0.733 175.470 174.700 0.062 0.000 1.108 87 T CA 0.386 62.527 62.100 0.068 0.000 1.004 87 T CB 2.012 70.816 68.868 -0.106 0.000 1.159 87 T HN 0.781 nan 8.240 nan 0.000 0.499 88 A N 1.957 124.808 122.820 0.050 0.000 2.178 88 A HA 0.382 4.702 4.320 -0.001 0.000 0.211 88 A C 0.605 178.190 177.584 0.003 0.000 1.157 88 A CA 0.541 52.594 52.037 0.027 0.000 0.780 88 A CB -0.185 18.828 19.000 0.023 0.000 0.828 88 A HN 0.758 nan 8.150 nan 0.000 0.476 89 E N -0.566 119.622 120.200 -0.019 0.000 2.415 89 E HA 0.494 4.843 4.350 -0.001 0.000 0.302 89 E C -0.868 175.678 176.600 -0.090 0.000 0.907 89 E CA -0.564 55.811 56.400 -0.041 0.000 0.798 89 E CB 1.036 30.723 29.700 -0.022 0.000 1.315 89 E HN 0.233 nan 8.360 nan 0.000 0.396 90 A N 4.712 127.473 122.820 -0.097 0.000 2.491 90 A HA 0.322 4.641 4.320 -0.001 0.000 0.261 90 A C -0.413 177.095 177.584 -0.126 0.000 1.101 90 A CA 0.225 52.181 52.037 -0.136 0.000 0.772 90 A CB 0.223 19.146 19.000 -0.128 0.000 1.043 90 A HN 0.542 nan 8.150 nan 0.000 0.501 91 K N 1.903 122.207 120.400 -0.160 0.000 2.443 91 K HA 0.219 4.538 4.320 -0.001 0.000 0.252 91 K C 0.605 177.137 176.600 -0.114 0.000 0.933 91 K CA -0.716 55.504 56.287 -0.113 0.000 0.792 91 K CB 2.147 34.595 32.500 -0.085 0.000 1.185 91 K HN 0.686 nan 8.250 nan 0.000 0.425 92 K N 1.991 122.346 120.400 -0.075 0.000 2.052 92 K HA -0.259 4.060 4.320 -0.001 0.000 0.215 92 K C 0.905 177.479 176.600 -0.044 0.000 1.053 92 K CA 2.243 58.496 56.287 -0.058 0.000 0.934 92 K CB 0.087 32.564 32.500 -0.038 0.000 0.717 92 K HN 0.490 nan 8.250 nan 0.000 0.450 93 E N 0.388 120.572 120.200 -0.026 0.000 2.208 93 E HA -0.062 4.288 4.350 -0.001 0.000 0.193 93 E C 1.689 178.293 176.600 0.008 0.000 0.988 93 E CA 1.355 57.759 56.400 0.006 0.000 0.828 93 E CB -0.383 29.336 29.700 0.032 0.000 0.763 93 E HN 0.558 nan 8.360 nan 0.000 0.478 94 N N 0.164 118.823 118.700 -0.069 0.000 2.106 94 N HA -0.074 4.665 4.740 -0.001 0.000 0.188 94 N C 1.786 177.136 175.510 -0.267 0.000 1.029 94 N CA 0.905 53.812 53.050 -0.239 0.000 0.848 94 N CB -0.127 37.980 38.487 -0.633 0.000 1.007 94 N HN 0.089 nan 8.380 nan 0.000 0.423 95 I N 1.156 121.610 120.570 -0.193 0.000 2.179 95 I HA -0.243 3.926 4.170 -0.001 0.000 0.242 95 I C 1.949 178.070 176.117 0.007 0.000 1.088 95 I CA 0.799 62.054 61.300 -0.074 0.000 1.357 95 I CB -0.149 37.820 38.000 -0.052 0.000 1.051 95 I HN 0.165 nan 8.210 nan 0.000 0.409 96 I N 0.963 121.537 120.570 0.006 0.000 2.202 96 I HA -0.235 3.934 4.170 -0.001 0.000 0.242 96 I C 2.843 178.994 176.117 0.057 0.000 1.091 96 I CA 1.669 62.988 61.300 0.033 0.000 1.368 96 I CB -1.649 36.365 38.000 0.025 0.000 1.058 96 I HN 0.172 nan 8.210 nan 0.000 0.410 97 A N 0.853 123.724 122.820 0.084 0.000 1.908 97 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 97 A C 2.567 180.248 177.584 0.162 0.000 1.181 97 A CA 2.148 54.269 52.037 0.139 0.000 0.627 97 A CB -0.806 18.328 19.000 0.222 0.000 0.818 97 A HN 0.416 nan 8.150 nan 0.000 0.445 98 A N -0.200 122.731 122.820 0.185 0.000 1.873 98 A HA 0.191 4.511 4.320 -0.001 0.000 0.215 98 A C 2.538 180.168 177.584 0.077 0.000 1.186 98 A CA 2.089 54.237 52.037 0.184 0.000 0.616 98 A CB -1.112 17.998 19.000 0.182 0.000 0.823 98 A HN 1.069 nan 8.150 nan 0.000 0.442 99 A N -0.935 121.917 122.820 0.052 0.000 1.865 99 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 99 A C 2.119 179.714 177.584 0.017 0.000 1.191 99 A CA 2.103 54.153 52.037 0.021 0.000 0.623 99 A CB -0.673 18.352 19.000 0.041 0.000 0.826 99 A HN 0.522 nan 8.150 nan 0.000 0.444 100 Q N -0.741 119.078 119.800 0.032 0.000 2.181 100 Q HA -0.022 4.317 4.340 -0.001 0.000 0.205 100 Q C 2.022 178.035 176.000 0.022 0.000 0.980 100 Q CA 1.705 57.524 55.803 0.026 0.000 0.862 100 Q CB -0.425 28.334 28.738 0.034 0.000 0.905 100 Q HN 0.675 nan 8.270 nan 0.000 0.429 101 A N -1.314 121.526 122.820 0.032 0.000 2.238 101 A HA 0.379 4.699 4.320 -0.001 0.000 0.208 101 A C 1.340 178.925 177.584 0.001 0.000 1.177 101 A CA 0.801 52.851 52.037 0.021 0.000 0.804 101 A CB -0.245 18.778 19.000 0.038 0.000 0.823 101 A HN 0.439 nan 8.150 nan 0.000 0.482 102 G N -2.115 106.679 108.800 -0.009 0.000 2.148 102 G HA2 0.161 4.121 3.960 -0.001 0.000 0.203 102 G HA3 0.161 4.121 3.960 -0.001 0.000 0.203 102 G C 0.387 175.251 174.900 -0.060 0.000 0.993 102 G CA 0.076 45.156 45.100 -0.035 0.000 0.661 102 G HN 1.521 nan 8.290 nan 0.000 0.518 103 A N 0.334 123.123 122.820 -0.053 0.000 2.531 103 A HA 0.637 4.957 4.320 -0.001 0.000 0.236 103 A C 1.569 179.051 177.584 -0.170 0.000 1.062 103 A CA 1.290 53.270 52.037 -0.096 0.000 0.760 103 A CB 0.363 19.323 19.000 -0.068 0.000 0.995 103 A HN 1.031 nan 8.150 nan 0.000 0.501 104 S N 0.862 116.433 115.700 -0.217 0.000 2.446 104 S HA 0.360 4.830 4.470 -0.001 0.000 0.225 104 S C 0.944 175.331 174.600 -0.355 0.000 1.016 104 S CA 0.709 58.762 58.200 -0.244 0.000 0.943 104 S CB 0.009 63.053 63.200 -0.260 0.000 0.786 104 S HN 1.479 nan 8.310 nan 0.000 0.508 105 G N 0.294 108.803 108.800 -0.486 0.000 2.495 105 G HA2 0.549 4.508 3.960 -0.001 0.000 0.294 105 G HA3 0.549 4.508 3.960 -0.001 0.000 0.294 105 G C -2.239 172.168 174.900 -0.822 0.000 1.397 105 G CA -0.897 43.616 45.100 -0.978 0.000 0.790 105 G HN 0.142 nan 8.290 nan 0.000 0.486 106 Y N -1.860 118.409 120.300 -0.052 0.000 2.492 106 Y HA 0.851 5.401 4.550 -0.001 0.000 0.346 106 Y C -0.864 174.988 175.900 -0.079 0.000 0.997 106 Y CA -2.555 55.508 58.100 -0.061 0.000 1.025 106 Y CB 1.487 39.895 38.460 -0.085 0.000 1.263 106 Y HN 0.681 nan 8.280 nan 0.000 0.454 107 V N 3.027 123.052 119.914 0.185 0.000 2.760 107 V HA 0.683 4.802 4.120 -0.001 0.000 0.309 107 V C -1.337 174.819 176.094 0.103 0.000 1.077 107 V CA -0.850 61.481 62.300 0.051 0.000 0.910 107 V CB 2.230 33.931 31.823 -0.204 0.000 1.008 107 V HN 0.746 nan 8.190 nan 0.000 0.424 108 V N 7.148 127.126 119.914 0.106 0.000 2.439 108 V HA 0.447 4.566 4.120 -0.001 0.000 0.282 108 V C 0.170 176.417 176.094 0.254 0.000 1.039 108 V CA -0.601 61.772 62.300 0.123 0.000 0.913 108 V CB 1.624 33.469 31.823 0.036 0.000 0.983 108 V HN 0.958 nan 8.190 nan 0.000 0.460 109 K N 6.540 127.063 120.400 0.205 0.000 2.118 109 K HA 0.671 4.990 4.320 -0.001 0.000 0.267 109 K C -2.591 174.007 176.600 -0.004 0.000 0.991 109 K CA -1.528 54.814 56.287 0.091 0.000 0.916 109 K CB 1.105 33.593 32.500 -0.020 0.000 1.041 109 K HN 0.430 nan 8.250 nan 0.000 0.455 110 P HA 0.211 nan 4.420 nan 0.000 0.277 110 P C -1.186 176.065 177.300 -0.081 0.000 1.240 110 P CA -0.411 62.574 63.100 -0.193 0.000 0.798 110 P CB 0.304 31.908 31.700 -0.160 0.000 0.979 111 F N -1.908 118.034 119.950 -0.013 0.000 2.613 111 F HA 0.674 5.200 4.527 -0.001 0.000 0.314 111 F C 0.122 175.916 175.800 -0.010 0.000 1.075 111 F CA -1.102 56.893 58.000 -0.009 0.000 0.945 111 F CB 0.793 39.791 39.000 -0.003 0.000 1.310 111 F HN 0.370 nan 8.300 nan 0.000 0.467 112 T N -1.443 113.270 114.554 0.265 0.000 2.897 112 T HA 0.633 4.983 4.350 -0.001 0.000 0.278 112 T C 1.074 175.904 174.700 0.217 0.000 0.981 112 T CA -0.187 62.008 62.100 0.158 0.000 0.973 112 T CB 1.395 70.316 68.868 0.089 0.000 1.092 112 T HN 1.066 nan 8.240 nan 0.000 0.543 113 A N 0.686 123.581 122.820 0.125 0.000 1.908 113 A HA 0.151 4.470 4.320 -0.001 0.000 0.218 113 A C 2.645 180.274 177.584 0.075 0.000 1.181 113 A CA 2.044 54.142 52.037 0.102 0.000 0.627 113 A CB -1.632 17.406 19.000 0.064 0.000 0.818 113 A HN 1.276 nan 8.150 nan 0.000 0.445 114 A N -1.090 121.768 122.820 0.063 0.000 1.908 114 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 114 A C 2.320 179.925 177.584 0.034 0.000 1.181 114 A CA 2.389 54.453 52.037 0.044 0.000 0.627 114 A CB -1.249 17.773 19.000 0.037 0.000 0.818 114 A HN 0.442 nan 8.150 nan 0.000 0.445 115 T N 0.059 114.640 114.554 0.045 0.000 2.737 115 T HA -0.062 4.287 4.350 -0.001 0.000 0.265 115 T C 1.861 176.519 174.700 -0.071 0.000 1.038 115 T CA 1.148 63.253 62.100 0.008 0.000 1.144 115 T CB -0.353 68.549 68.868 0.056 0.000 0.866 115 T HN 0.365 nan 8.240 nan 0.000 0.434 116 L N 0.845 122.021 121.223 -0.078 0.000 2.012 116 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 116 L C 2.710 179.506 176.870 -0.123 0.000 1.073 116 L CA 1.866 56.585 54.840 -0.202 0.000 0.748 116 L CB -0.401 41.601 42.059 -0.095 0.000 0.891 116 L HN 0.385 nan 8.230 nan 0.000 0.431 117 E N -0.160 120.022 120.200 -0.030 0.000 2.070 117 E HA -0.341 4.009 4.350 -0.001 0.000 0.197 117 E C 2.034 178.633 176.600 -0.001 0.000 1.004 117 E CA 1.890 58.302 56.400 0.020 0.000 0.805 117 E CB -0.102 29.634 29.700 0.060 0.000 0.744 117 E HN 0.541 nan 8.360 nan 0.000 0.451 118 E N 0.106 120.301 120.200 -0.009 0.000 2.077 118 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 118 E C 1.942 178.521 176.600 -0.035 0.000 0.989 118 E CA 1.016 57.412 56.400 -0.006 0.000 0.800 118 E CB 0.141 29.841 29.700 0.000 0.000 0.746 118 E HN 0.042 nan 8.360 nan 0.000 0.452 119 K N 0.552 120.906 120.400 -0.076 0.000 2.057 119 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 119 K C 2.344 178.851 176.600 -0.155 0.000 1.049 119 K CA 0.787 57.021 56.287 -0.089 0.000 0.931 119 K CB -0.417 32.015 32.500 -0.114 0.000 0.714 119 K HN 0.296 nan 8.250 nan 0.000 0.440 120 L N 1.335 122.414 121.223 -0.239 0.000 1.989 120 L HA -0.238 4.102 4.340 -0.001 0.000 0.211 120 L C 2.082 178.609 176.870 -0.573 0.000 1.071 120 L CA 1.295 55.826 54.840 -0.515 0.000 0.749 120 L CB -0.695 41.087 42.059 -0.462 0.000 0.890 120 L HN 0.199 nan 8.230 nan 0.000 0.431 121 N N 0.365 118.981 118.700 -0.140 0.000 2.104 121 N HA -0.222 4.518 4.740 -0.001 0.000 0.190 121 N C 1.736 177.273 175.510 0.045 0.000 1.024 121 N CA 1.285 54.389 53.050 0.090 0.000 0.853 121 N CB -0.273 38.294 38.487 0.133 0.000 1.008 121 N HN 0.329 nan 8.380 nan 0.000 0.424 122 K N 0.951 121.346 120.400 -0.009 0.000 2.032 122 K HA -0.081 4.239 4.320 -0.001 0.000 0.209 122 K C 1.991 178.590 176.600 -0.002 0.000 1.048 122 K CA 1.114 57.406 56.287 0.009 0.000 0.927 122 K CB -0.142 32.365 32.500 0.012 0.000 0.712 122 K HN 0.083 nan 8.250 nan 0.000 0.441 123 I N 0.293 120.819 120.570 -0.074 0.000 2.202 123 I HA -0.223 3.946 4.170 -0.001 0.000 0.242 123 I C 1.917 178.068 176.117 0.057 0.000 1.091 123 I CA 0.906 62.172 61.300 -0.058 0.000 1.368 123 I CB -0.298 37.650 38.000 -0.087 0.000 1.058 123 I HN 0.066 nan 8.210 nan 0.000 0.410 124 F N 1.135 121.155 119.950 0.116 0.000 2.126 124 F HA -0.246 4.280 4.527 -0.001 0.000 0.299 124 F C 2.588 178.426 175.800 0.064 0.000 1.096 124 F CA 1.678 59.738 58.000 0.101 0.000 1.255 124 F CB -1.081 37.986 39.000 0.112 0.000 0.997 124 F HN 0.183 nan 8.300 nan 0.000 0.479 125 E N 0.739 121.076 120.200 0.228 0.000 2.051 125 E HA -0.256 4.094 4.350 -0.001 0.000 0.192 125 E C 2.299 178.954 176.600 0.093 0.000 0.991 125 E CA 1.372 57.855 56.400 0.138 0.000 0.799 125 E CB -0.167 29.595 29.700 0.103 0.000 0.748 125 E HN 0.369 nan 8.360 nan 0.000 0.449 126 K N -0.209 120.234 120.400 0.071 0.000 2.147 126 K HA -0.125 4.194 4.320 -0.001 0.000 0.205 126 K C 1.499 178.124 176.600 0.041 0.000 1.049 126 K CA 0.943 57.254 56.287 0.041 0.000 0.936 126 K CB 0.111 32.618 32.500 0.013 0.000 0.722 126 K HN 0.135 nan 8.250 nan 0.000 0.446 127 L N 0.025 121.287 121.223 0.066 0.000 2.607 127 L HA 0.255 4.595 4.340 -0.001 0.000 0.228 127 L C 0.703 177.614 176.870 0.069 0.000 1.123 127 L CA 0.752 55.626 54.840 0.058 0.000 0.890 127 L CB 0.371 42.468 42.059 0.063 0.000 1.103 127 L HN 0.335 nan 8.230 nan 0.000 0.468 128 G N 0.280 109.129 108.800 0.081 0.000 2.338 128 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.296 128 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.296 128 G C 0.263 175.204 174.900 0.067 0.000 1.040 128 G CA 0.540 45.680 45.100 0.067 0.000 1.004 128 G HN 0.285 nan 8.290 nan 0.000 0.509 129 M N 0.000 119.662 119.600 0.103 0.000 2.572 129 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 129 M CA 0.000 55.336 55.300 0.059 0.000 0.988 129 M CB 0.000 32.671 32.600 0.118 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411