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 1upm_1_S DATA FIRST_RESID 1 DATA SEQUENCE MQVWPILNLK KYETLSYLPP LTTDQLARQV DYLLNNKWVP CLEFETDHGF DATA SEQUENCE VYREHHNSPG YYDGRYWTMW KLPMFGCTDP AQVLNELEEC KKEYPNAFIR DATA SEQUENCE IIGFDSNREV QCISFIAYKP AGY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 Q N 2.377 122.213 119.800 0.059 0.000 2.256 2 Q HA 0.712 5.052 4.340 0.000 0.000 0.257 2 Q C -1.266 174.799 176.000 0.109 0.000 0.936 2 Q CA -0.632 55.220 55.803 0.081 0.000 0.903 2 Q CB 2.276 31.076 28.738 0.104 0.000 1.263 2 Q HN 0.610 nan 8.270 nan 0.000 0.440 3 V N 3.790 123.764 119.914 0.100 0.000 2.383 3 V HA 0.141 4.261 4.120 0.000 0.000 0.275 3 V C -0.409 175.795 176.094 0.184 0.000 1.036 3 V CA -0.674 61.699 62.300 0.121 0.000 0.889 3 V CB 0.819 32.682 31.823 0.067 0.000 0.985 3 V HN 0.781 nan 8.190 nan 0.000 0.459 4 W N 7.445 128.751 121.300 0.010 0.000 2.381 4 W HA 0.215 4.876 4.660 0.000 0.000 0.321 4 W C -2.029 174.494 176.519 0.007 0.000 1.407 4 W CA -1.410 55.944 57.345 0.015 0.000 1.274 4 W CB 1.046 30.522 29.460 0.026 0.000 1.310 4 W HN 0.475 nan 8.180 nan 0.000 0.551 5 P HA -0.005 nan 4.420 nan 0.000 0.271 5 P C 0.180 177.301 177.300 -0.299 0.000 1.238 5 P CA 0.146 63.033 63.100 -0.354 0.000 0.794 5 P CB 1.081 32.525 31.700 -0.426 0.000 0.959 6 I N -1.016 119.448 120.570 -0.178 0.000 4.338 6 I HA 0.171 4.342 4.170 0.000 0.000 0.315 6 I C 0.118 176.169 176.117 -0.110 0.000 1.262 6 I CA 0.381 61.620 61.300 -0.102 0.000 1.298 6 I CB 0.394 38.362 38.000 -0.054 0.000 1.257 6 I HN 0.116 nan 8.210 nan 0.000 0.444 7 L N 1.087 122.235 121.223 -0.126 0.000 2.307 7 L HA 0.383 4.724 4.340 0.000 0.000 0.284 7 L C -0.250 176.546 176.870 -0.123 0.000 1.023 7 L CA -0.576 54.201 54.840 -0.106 0.000 0.810 7 L CB 1.003 43.010 42.059 -0.086 0.000 1.231 7 L HN 0.223 nan 8.230 nan 0.000 0.423 8 N N 2.962 121.597 118.700 -0.109 0.000 2.714 8 N HA -0.184 4.556 4.740 0.000 0.000 0.253 8 N C -0.355 175.085 175.510 -0.118 0.000 1.024 8 N CA 0.082 53.070 53.050 -0.102 0.000 0.726 8 N CB -0.485 37.943 38.487 -0.098 0.000 0.908 8 N HN 0.452 nan 8.380 nan 0.000 0.542 9 L N -0.448 120.688 121.223 -0.144 0.000 3.255 9 L HA 0.183 4.523 4.340 0.000 0.000 0.293 9 L C 0.174 176.944 176.870 -0.167 0.000 1.302 9 L CA -0.126 54.615 54.840 -0.166 0.000 0.977 9 L CB 0.199 42.115 42.059 -0.238 0.000 1.390 9 L HN 0.145 nan 8.230 nan 0.000 0.588 10 K N 1.519 121.795 120.400 -0.207 0.000 2.436 10 K HA 0.169 4.489 4.320 0.000 0.000 0.275 10 K C 0.092 176.451 176.600 -0.401 0.000 0.999 10 K CA 0.087 56.136 56.287 -0.398 0.000 0.980 10 K CB 1.173 33.306 32.500 -0.611 0.000 0.919 10 K HN 0.021 nan 8.250 nan 0.000 0.484 11 K N 1.814 121.927 120.400 -0.478 0.000 2.395 11 K HA 0.340 4.660 4.320 0.000 0.000 0.245 11 K C -0.226 176.084 176.600 -0.482 0.000 1.017 11 K CA -0.685 55.367 56.287 -0.391 0.000 0.852 11 K CB 1.112 33.490 32.500 -0.204 0.000 1.311 11 K HN 0.453 nan 8.250 nan 0.000 0.452 12 Y N 0.744 121.126 120.300 0.137 0.000 2.696 12 Y HA 0.134 4.684 4.550 0.000 0.000 0.255 12 Y C 0.236 176.187 175.900 0.085 0.000 1.103 12 Y CA -0.411 57.765 58.100 0.127 0.000 1.126 12 Y CB 0.552 39.092 38.460 0.133 0.000 1.197 12 Y HN 0.560 nan 8.280 nan 0.000 0.574 13 E N -0.870 119.433 120.200 0.171 0.000 3.395 13 E HA -0.211 4.139 4.350 0.000 0.000 0.254 13 E C -0.215 176.483 176.600 0.163 0.000 1.446 13 E CA 1.151 57.627 56.400 0.126 0.000 2.083 13 E CB -0.971 28.751 29.700 0.037 0.000 2.051 13 E HN 0.273 nan 8.360 nan 0.000 0.502 14 T N 1.927 116.550 114.554 0.115 0.000 2.831 14 T HA 0.287 4.637 4.350 0.000 0.000 0.291 14 T C 1.388 176.175 174.700 0.144 0.000 0.981 14 T CA 1.239 63.405 62.100 0.111 0.000 1.174 14 T CB -0.294 68.621 68.868 0.077 0.000 0.929 14 T HN 0.426 nan 8.240 nan 0.000 0.532 15 L N 1.622 122.922 121.223 0.129 0.000 3.573 15 L HA -0.237 4.103 4.340 0.000 0.000 0.429 15 L C 1.914 178.881 176.870 0.162 0.000 0.772 15 L CA 0.817 55.719 54.840 0.104 0.000 2.328 15 L CB -2.190 39.884 42.059 0.025 0.000 1.306 15 L HN 0.731 nan 8.230 nan 0.000 0.574 16 S N -1.575 114.263 115.700 0.230 0.000 2.527 16 S HA 0.048 4.518 4.470 0.000 0.000 0.222 16 S C 1.236 175.905 174.600 0.115 0.000 0.985 16 S CA 0.634 58.962 58.200 0.213 0.000 0.921 16 S CB -0.263 63.109 63.200 0.287 0.000 0.772 16 S HN 0.541 nan 8.310 nan 0.000 0.529 17 Y N 1.748 122.121 120.300 0.121 0.000 2.490 17 Y HA 0.448 4.998 4.550 0.000 0.000 0.281 17 Y C 0.861 176.820 175.900 0.097 0.000 1.174 17 Y CA -0.392 57.779 58.100 0.119 0.000 1.295 17 Y CB -0.228 38.276 38.460 0.073 0.000 1.062 17 Y HN 0.228 nan 8.280 nan 0.000 0.522 18 L N 0.472 121.804 121.223 0.181 0.000 2.431 18 L HA 0.356 4.696 4.340 0.000 0.000 0.260 18 L C -1.858 175.066 176.870 0.091 0.000 1.098 18 L CA -2.350 52.559 54.840 0.114 0.000 0.800 18 L CB 0.051 42.151 42.059 0.069 0.000 1.210 18 L HN -0.112 nan 8.230 nan 0.000 0.465 19 P HA 0.100 nan 4.420 nan 0.000 0.269 19 P C -2.496 174.832 177.300 0.048 0.000 1.217 19 P CA -0.795 62.337 63.100 0.055 0.000 0.783 19 P CB -0.567 31.158 31.700 0.042 0.000 0.898 20 P HA 0.035 nan 4.420 nan 0.000 0.264 20 P C -0.265 177.056 177.300 0.034 0.000 1.193 20 P CA 0.223 63.349 63.100 0.042 0.000 0.763 20 P CB 0.111 31.832 31.700 0.035 0.000 0.810 21 L N 2.627 123.872 121.223 0.036 0.000 2.628 21 L HA 0.002 4.342 4.340 0.000 0.000 0.274 21 L C 1.562 178.450 176.870 0.031 0.000 1.209 21 L CA 0.093 54.947 54.840 0.023 0.000 0.930 21 L CB -0.683 41.392 42.059 0.026 0.000 1.183 21 L HN 0.498 nan 8.230 nan 0.000 0.492 22 T N -1.336 113.230 114.554 0.020 0.000 2.766 22 T HA 0.064 4.415 4.350 0.000 0.000 0.295 22 T C 1.454 176.172 174.700 0.030 0.000 1.024 22 T CA -0.173 61.941 62.100 0.023 0.000 1.018 22 T CB 0.947 69.824 68.868 0.016 0.000 1.002 22 T HN 0.767 nan 8.240 nan 0.000 0.532 23 T N -1.177 113.396 114.554 0.031 0.000 2.746 23 T HA -0.137 4.213 4.350 0.000 0.000 0.267 23 T C 1.452 176.171 174.700 0.032 0.000 1.039 23 T CA 1.342 63.464 62.100 0.037 0.000 1.142 23 T CB -0.620 68.267 68.868 0.032 0.000 0.866 23 T HN 0.644 nan 8.240 nan 0.000 0.444 24 D N 1.618 122.032 120.400 0.023 0.000 2.117 24 D HA -0.103 4.537 4.640 0.000 0.000 0.197 24 D C 2.437 178.744 176.300 0.011 0.000 0.987 24 D CA 1.226 55.237 54.000 0.018 0.000 0.829 24 D CB -0.224 40.583 40.800 0.012 0.000 0.961 24 D HN 0.584 nan 8.370 nan 0.000 0.460 25 Q N 0.012 119.813 119.800 0.002 0.000 2.119 25 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 25 Q C 2.273 178.253 176.000 -0.033 0.000 0.972 25 Q CA 0.541 56.331 55.803 -0.023 0.000 0.847 25 Q CB -0.075 28.644 28.738 -0.031 0.000 0.903 25 Q HN 0.179 nan 8.270 nan 0.000 0.433 26 L N 0.795 122.022 121.223 0.007 0.000 2.017 26 L HA -0.109 4.231 4.340 0.000 0.000 0.208 26 L C 2.201 179.118 176.870 0.080 0.000 1.073 26 L CA 2.110 56.982 54.840 0.054 0.000 0.745 26 L CB -0.866 41.263 42.059 0.117 0.000 0.894 26 L HN 0.117 nan 8.230 nan 0.000 0.432 27 A N -0.221 122.638 122.820 0.065 0.000 1.948 27 A HA -0.253 4.067 4.320 0.000 0.000 0.220 27 A C 2.426 180.049 177.584 0.065 0.000 1.177 27 A CA 2.076 54.153 52.037 0.067 0.000 0.636 27 A CB -0.615 18.414 19.000 0.048 0.000 0.815 27 A HN 0.571 nan 8.150 nan 0.000 0.449 28 R N -1.139 119.383 120.500 0.037 0.000 2.115 28 R HA -0.059 4.281 4.340 0.000 0.000 0.226 28 R C 2.227 178.561 176.300 0.058 0.000 1.100 28 R CA 1.026 57.148 56.100 0.037 0.000 0.980 28 R CB -0.196 30.106 30.300 0.003 0.000 0.875 28 R HN 0.535 nan 8.270 nan 0.000 0.445 29 Q N 0.332 120.138 119.800 0.009 0.000 2.119 29 Q HA -0.079 4.261 4.340 0.000 0.000 0.201 29 Q C 2.292 178.432 176.000 0.233 0.000 0.972 29 Q CA 1.185 57.004 55.803 0.027 0.000 0.847 29 Q CB -0.255 28.269 28.738 -0.357 0.000 0.903 29 Q HN 0.192 nan 8.270 nan 0.000 0.433 30 V N 1.910 121.958 119.914 0.223 0.000 2.358 30 V HA -0.220 3.900 4.120 0.000 0.000 0.246 30 V C 1.762 177.953 176.094 0.161 0.000 1.047 30 V CA 1.881 64.313 62.300 0.221 0.000 1.035 30 V CB -0.587 31.344 31.823 0.179 0.000 0.658 30 V HN 0.232 nan 8.190 nan 0.000 0.452 31 D N -0.647 119.832 120.400 0.130 0.000 2.123 31 D HA -0.228 4.412 4.640 0.000 0.000 0.196 31 D C 1.953 178.318 176.300 0.108 0.000 0.992 31 D CA 1.761 55.819 54.000 0.097 0.000 0.833 31 D CB -0.324 40.523 40.800 0.080 0.000 0.954 31 D HN 0.613 nan 8.370 nan 0.000 0.455 32 Y N 1.683 122.006 120.300 0.039 0.000 2.181 32 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 32 Y C 2.059 177.986 175.900 0.046 0.000 1.146 32 Y CA 0.962 59.081 58.100 0.030 0.000 1.164 32 Y CB -0.360 38.132 38.460 0.053 0.000 0.982 32 Y HN -0.040 nan 8.280 nan 0.000 0.515 33 L N 0.531 121.779 121.223 0.042 0.000 2.017 33 L HA -0.159 4.182 4.340 0.000 0.000 0.208 33 L C 1.984 178.825 176.870 -0.047 0.000 1.073 33 L CA 1.861 56.751 54.840 0.083 0.000 0.745 33 L CB -1.401 40.824 42.059 0.277 0.000 0.894 33 L HN 0.367 nan 8.230 nan 0.000 0.432 34 L N 0.109 121.325 121.223 -0.011 0.000 2.093 34 L HA -0.169 4.171 4.340 0.000 0.000 0.208 34 L C 2.342 179.128 176.870 -0.141 0.000 1.085 34 L CA 1.131 55.946 54.840 -0.042 0.000 0.755 34 L CB -0.858 41.206 42.059 0.010 0.000 0.904 34 L HN 0.370 nan 8.230 nan 0.000 0.435 35 N N 0.190 118.788 118.700 -0.170 0.000 2.289 35 N HA -0.148 4.592 4.740 0.000 0.000 0.184 35 N C 1.263 176.555 175.510 -0.363 0.000 1.016 35 N CA 0.961 53.890 53.050 -0.202 0.000 0.872 35 N CB -0.393 38.017 38.487 -0.129 0.000 0.973 35 N HN 0.417 nan 8.380 nan 0.000 0.433 36 N N 1.173 119.479 118.700 -0.657 0.000 2.461 36 N HA 0.023 4.764 4.740 0.000 0.000 0.188 36 N C -0.353 174.611 175.510 -0.910 0.000 1.134 36 N CA 0.164 52.599 53.050 -1.025 0.000 0.878 36 N CB 0.318 37.523 38.487 -2.136 0.000 0.972 36 N HN 0.211 nan 8.380 nan 0.000 0.456 37 K N -0.027 120.083 120.400 -0.485 0.000 3.117 37 K HA -0.135 4.185 4.320 0.000 0.000 0.269 37 K C -0.940 175.610 176.600 -0.083 0.000 1.098 37 K CA 0.471 56.622 56.287 -0.227 0.000 0.785 37 K CB -1.078 31.324 32.500 -0.162 0.000 1.242 37 K HN 0.249 nan 8.250 nan 0.000 0.491 38 W N 0.355 121.649 121.300 -0.009 0.000 2.448 38 W HA 0.365 5.025 4.660 0.000 0.000 0.339 38 W C 0.607 177.156 176.519 0.048 0.000 1.124 38 W CA -1.016 56.343 57.345 0.024 0.000 1.262 38 W CB 0.628 30.080 29.460 -0.014 0.000 1.251 38 W HN -0.234 nan 8.180 nan 0.000 0.597 39 V N 5.200 125.316 119.914 0.336 0.000 2.408 39 V HA 0.114 4.235 4.120 0.000 0.000 0.267 39 V C -1.680 174.515 176.094 0.169 0.000 1.047 39 V CA -1.728 60.691 62.300 0.198 0.000 0.937 39 V CB 0.378 32.286 31.823 0.141 0.000 0.999 39 V HN 0.200 nan 8.190 nan 0.000 0.472 40 P HA 0.228 nan 4.420 nan 0.000 0.271 40 P C -0.573 176.752 177.300 0.042 0.000 1.216 40 P CA -0.187 62.949 63.100 0.059 0.000 0.776 40 P CB 1.053 32.792 31.700 0.065 0.000 0.881 41 C N 3.959 123.273 119.300 0.023 0.000 2.880 41 C HA 0.595 5.055 4.460 0.000 0.000 0.320 41 C C -1.089 173.934 174.990 0.055 0.000 1.176 41 C CA -0.526 58.537 59.018 0.076 0.000 1.390 41 C CB 0.608 28.458 27.740 0.183 0.000 1.846 41 C HN 0.411 nan 8.230 nan 0.000 0.478 42 L N 4.057 125.369 121.223 0.149 0.000 2.343 42 L HA 0.666 5.006 4.340 0.000 0.000 0.275 42 L C 0.138 177.159 176.870 0.252 0.000 1.056 42 L CA 0.488 55.418 54.840 0.150 0.000 0.804 42 L CB 1.327 43.464 42.059 0.131 0.000 1.203 42 L HN 0.661 nan 8.230 nan 0.000 0.440 43 E N 2.026 122.368 120.200 0.236 0.000 2.340 43 E HA 0.640 4.990 4.350 0.000 0.000 0.273 43 E C -1.577 175.287 176.600 0.440 0.000 0.891 43 E CA -0.616 55.964 56.400 0.300 0.000 0.757 43 E CB 2.694 32.527 29.700 0.223 0.000 1.231 43 E HN 0.366 nan 8.360 nan 0.000 0.439 44 F N -0.198 119.883 119.950 0.218 0.000 2.626 44 F HA 0.813 5.340 4.527 0.000 0.000 0.311 44 F C -1.111 174.511 175.800 -0.297 0.000 1.088 44 F CA -0.998 56.982 58.000 -0.033 0.000 0.949 44 F CB 1.835 40.721 39.000 -0.191 0.000 1.322 44 F HN 0.281 nan 8.300 nan 0.000 0.461 45 E N 0.053 119.963 120.200 -0.485 0.000 2.343 45 E HA 0.359 4.709 4.350 0.000 0.000 0.286 45 E C -0.623 175.767 176.600 -0.350 0.000 0.915 45 E CA -0.078 55.891 56.400 -0.718 0.000 0.784 45 E CB 1.806 30.482 29.700 -1.706 0.000 1.251 45 E HN 0.787 nan 8.360 nan 0.000 0.407 46 T N 0.561 115.009 114.554 -0.176 0.000 3.034 46 T HA 0.175 4.525 4.350 0.000 0.000 0.248 46 T C 0.687 175.330 174.700 -0.094 0.000 1.040 46 T CA 0.407 62.462 62.100 -0.076 0.000 1.107 46 T CB 0.081 68.969 68.868 0.033 0.000 0.932 46 T HN 0.262 nan 8.240 nan 0.000 0.474 47 D N 1.066 121.386 120.400 -0.134 0.000 2.414 47 D HA 0.127 4.767 4.640 0.000 0.000 0.237 47 D C 0.085 176.177 176.300 -0.348 0.000 0.975 47 D CA 0.827 54.700 54.000 -0.212 0.000 0.917 47 D CB 0.017 40.702 40.800 -0.192 0.000 1.061 47 D HN 0.493 nan 8.370 nan 0.000 0.480 48 H N -0.449 118.574 119.070 -0.079 0.000 2.539 48 H HA 0.414 4.970 4.556 0.000 0.000 0.247 48 H C 1.228 176.481 175.328 -0.124 0.000 1.363 48 H CA -0.316 55.699 56.048 -0.055 0.000 1.371 48 H CB 1.254 31.052 29.762 0.061 0.000 1.438 48 H HN 0.031 nan 8.280 nan 0.000 0.523 49 G N 1.932 110.596 108.800 -0.228 0.000 2.448 49 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 49 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 49 G C 0.074 174.433 174.900 -0.903 0.000 1.127 49 G CA 0.631 45.261 45.100 -0.784 0.000 0.766 49 G HN 0.270 nan 8.290 nan 0.000 0.552 50 F N -2.045 117.964 119.950 0.097 0.000 2.618 50 F HA 0.625 5.152 4.527 0.000 0.000 0.332 50 F C 0.202 176.151 175.800 0.248 0.000 1.061 50 F CA -1.294 56.776 58.000 0.117 0.000 0.974 50 F CB 1.431 40.455 39.000 0.040 0.000 1.310 50 F HN -0.217 nan 8.300 nan 0.000 0.491 51 V N 1.483 121.619 119.914 0.369 0.000 2.834 51 V HA 0.388 4.508 4.120 0.000 0.000 0.301 51 V C -1.040 175.271 176.094 0.361 0.000 1.066 51 V CA -0.070 62.389 62.300 0.264 0.000 1.052 51 V CB 1.188 33.038 31.823 0.045 0.000 1.021 51 V HN 0.698 nan 8.190 nan 0.000 0.480 52 Y N 2.799 123.179 120.300 0.134 0.000 2.725 52 Y HA 0.716 5.266 4.550 0.000 0.000 0.333 52 Y C -0.749 175.240 175.900 0.148 0.000 1.242 52 Y CA -1.820 56.352 58.100 0.120 0.000 1.059 52 Y CB 1.405 39.899 38.460 0.057 0.000 1.306 52 Y HN 0.373 nan 8.280 nan 0.000 0.454 53 R N 1.462 122.063 120.500 0.169 0.000 2.443 53 R HA 0.224 4.564 4.340 0.000 0.000 0.287 53 R C 0.091 176.441 176.300 0.082 0.000 1.425 53 R CA -0.309 55.844 56.100 0.087 0.000 1.300 53 R CB 1.326 31.681 30.300 0.092 0.000 1.129 53 R HN 0.978 nan 8.270 nan 0.000 0.577 54 E N 0.524 120.739 120.200 0.025 0.000 2.079 54 E HA -0.055 4.295 4.350 0.000 0.000 0.191 54 E C 0.514 176.949 176.600 -0.275 0.000 0.961 54 E CA 0.869 57.193 56.400 -0.127 0.000 0.823 54 E CB 0.320 29.897 29.700 -0.205 0.000 0.789 54 E HN 0.614 nan 8.360 nan 0.000 0.459 55 H N -1.438 117.682 119.070 0.085 0.000 2.563 55 H HA 0.284 4.840 4.556 0.000 0.000 0.264 55 H C 0.298 175.561 175.328 -0.109 0.000 0.957 55 H CA 0.702 56.755 56.048 0.009 0.000 1.173 55 H CB 0.498 30.285 29.762 0.042 0.000 1.420 55 H HN 0.066 nan 8.280 nan 0.000 0.551 56 H N -1.136 117.736 119.070 -0.331 0.000 2.967 56 H HA 0.205 4.761 4.556 0.000 0.000 0.318 56 H C -0.545 174.605 175.328 -0.296 0.000 1.375 56 H CA -0.539 55.197 56.048 -0.521 0.000 1.132 56 H CB 1.511 30.571 29.762 -1.171 0.000 1.848 56 H HN 0.073 nan 8.280 nan 0.000 0.524 57 N N 0.301 118.701 118.700 -0.500 0.000 2.036 57 N HA -0.007 4.733 4.740 0.000 0.000 0.228 57 N C -0.222 175.161 175.510 -0.212 0.000 1.368 57 N CA 0.204 53.096 53.050 -0.263 0.000 0.846 57 N CB 1.220 39.564 38.487 -0.238 0.000 1.145 57 N HN 0.513 nan 8.380 nan 0.000 0.502 58 S N 1.364 116.947 115.700 -0.196 0.000 2.600 58 S HA 0.379 4.850 4.470 0.000 0.000 0.265 58 S C -2.629 171.960 174.600 -0.019 0.000 1.325 58 S CA -0.793 57.376 58.200 -0.053 0.000 1.002 58 S CB 0.368 63.621 63.200 0.088 0.000 0.921 58 S HN -0.089 nan 8.310 nan 0.000 0.554 59 P HA 0.216 nan 4.420 nan 0.000 0.258 59 P C 0.995 178.291 177.300 -0.008 0.000 1.172 59 P CA 1.565 64.656 63.100 -0.015 0.000 0.762 59 P CB -0.177 31.529 31.700 0.009 0.000 0.764 60 G N 2.007 110.776 108.800 -0.052 0.000 2.179 60 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 60 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 60 G C -0.233 174.611 174.900 -0.093 0.000 0.977 60 G CA -0.252 44.852 45.100 0.006 0.000 0.641 60 G HN 0.570 nan 8.290 nan 0.000 0.533 61 Y N 0.936 121.032 120.300 -0.339 0.000 2.341 61 Y HA 0.665 5.215 4.550 0.000 0.000 0.340 61 Y C -0.403 175.143 175.900 -0.590 0.000 0.997 61 Y CA -1.372 56.566 58.100 -0.271 0.000 1.149 61 Y CB 0.610 39.031 38.460 -0.066 0.000 1.171 61 Y HN 0.160 nan 8.280 nan 0.000 0.494 62 Y N 3.556 123.520 120.300 -0.560 0.000 2.492 62 Y HA 0.311 4.862 4.550 0.000 0.000 0.346 62 Y C -0.335 175.207 175.900 -0.597 0.000 0.997 62 Y CA -1.365 56.525 58.100 -0.349 0.000 1.025 62 Y CB 1.435 39.763 38.460 -0.220 0.000 1.263 62 Y HN 0.529 nan 8.280 nan 0.000 0.454 63 D N 0.490 120.697 120.400 -0.322 0.000 2.348 63 D HA 0.404 5.044 4.640 0.000 0.000 0.249 63 D C 1.039 177.032 176.300 -0.511 0.000 1.110 63 D CA 1.052 54.743 54.000 -0.515 0.000 0.967 63 D CB 1.558 41.803 40.800 -0.925 0.000 1.139 63 D HN 0.890 nan 8.370 nan 0.000 0.466 64 G N 0.676 109.337 108.800 -0.233 0.000 2.175 64 G HA2 -0.339 3.621 3.960 0.000 0.000 0.244 64 G HA3 -0.339 3.621 3.960 0.000 0.000 0.244 64 G C 1.149 176.117 174.900 0.114 0.000 0.982 64 G CA 0.342 45.522 45.100 0.133 0.000 0.641 64 G HN 0.490 nan 8.290 nan 0.000 0.527 65 R N -1.049 119.405 120.500 -0.077 0.000 2.075 65 R HA 0.144 4.484 4.340 0.000 0.000 0.226 65 R C 0.509 176.681 176.300 -0.212 0.000 1.114 65 R CA 0.718 56.685 56.100 -0.221 0.000 0.972 65 R CB -0.048 30.021 30.300 -0.384 0.000 0.869 65 R HN 0.397 nan 8.270 nan 0.000 0.437 66 Y N 0.011 120.321 120.300 0.017 0.000 2.465 66 Y HA -0.052 4.498 4.550 0.000 0.000 0.331 66 Y C 0.370 176.419 175.900 0.249 0.000 1.102 66 Y CA -0.401 57.736 58.100 0.062 0.000 1.358 66 Y CB 0.203 38.685 38.460 0.037 0.000 1.213 66 Y HN -0.015 nan 8.280 nan 0.000 0.525 67 W N 0.587 121.931 121.300 0.074 0.000 2.848 67 W HA 0.503 5.164 4.660 0.000 0.000 0.396 67 W C 0.048 176.475 176.519 -0.154 0.000 1.553 67 W CA -1.274 56.032 57.345 -0.064 0.000 1.488 67 W CB 0.307 29.706 29.460 -0.102 0.000 1.732 67 W HN 0.262 nan 8.180 nan 0.000 0.681 68 T N 0.929 115.359 114.554 -0.207 0.000 2.824 68 T HA 0.500 4.851 4.350 0.000 0.000 0.280 68 T C -0.349 174.153 174.700 -0.331 0.000 0.995 68 T CA -0.768 61.108 62.100 -0.373 0.000 1.009 68 T CB 0.532 69.088 68.868 -0.521 0.000 0.955 68 T HN 0.379 nan 8.240 nan 0.000 0.452 69 M N 6.027 125.599 119.600 -0.046 0.000 2.217 69 M HA 0.225 4.705 4.480 0.000 0.000 0.352 69 M C -0.295 176.199 176.300 0.322 0.000 1.376 69 M CA -0.608 54.772 55.300 0.133 0.000 1.107 69 M CB 0.340 33.007 32.600 0.111 0.000 1.723 69 M HN 0.777 nan 8.290 nan 0.000 0.461 70 W N 8.927 130.395 121.300 0.279 0.000 2.388 70 W HA 0.165 4.825 4.660 0.000 0.000 0.308 70 W C -0.025 176.593 176.519 0.166 0.000 1.263 70 W CA -0.148 57.382 57.345 0.307 0.000 1.286 70 W CB 0.418 30.034 29.460 0.259 0.000 1.294 70 W HN 0.913 nan 8.180 nan 0.000 0.493 71 K N 2.104 122.306 120.400 -0.331 0.000 1.721 71 K HA -0.311 4.009 4.320 0.000 0.000 0.121 71 K C -0.215 176.358 176.600 -0.044 0.000 1.152 71 K CA 1.494 57.623 56.287 -0.264 0.000 0.360 71 K CB -1.341 30.936 32.500 -0.372 0.000 0.626 71 K HN 0.533 nan 8.250 nan 0.000 0.878 72 L N 1.178 122.400 121.223 -0.002 0.000 2.327 72 L HA 0.479 4.819 4.340 0.000 0.000 0.258 72 L C -2.418 174.452 176.870 -0.000 0.000 1.024 72 L CA -2.406 52.458 54.840 0.040 0.000 0.825 72 L CB 1.769 43.879 42.059 0.084 0.000 1.386 72 L HN 0.357 nan 8.230 nan 0.000 0.417 73 P HA 0.075 nan 4.420 nan 0.000 0.266 73 P C -0.697 176.305 177.300 -0.497 0.000 1.195 73 P CA 0.228 63.131 63.100 -0.328 0.000 0.768 73 P CB 0.284 31.602 31.700 -0.637 0.000 0.838 74 M N 2.881 122.314 119.600 -0.278 0.000 3.586 74 M HA 0.202 4.682 4.480 0.000 0.000 0.225 74 M C -0.371 175.871 176.300 -0.096 0.000 1.428 74 M CA -0.200 55.033 55.300 -0.111 0.000 1.613 74 M CB -0.940 31.661 32.600 0.002 0.000 1.063 74 M HN 0.166 nan 8.290 nan 0.000 0.593 75 F N 0.840 120.833 119.950 0.072 0.000 2.602 75 F HA 0.235 4.762 4.527 0.000 0.000 0.367 75 F C 1.682 177.513 175.800 0.051 0.000 1.126 75 F CA 1.083 59.118 58.000 0.058 0.000 1.321 75 F CB 0.026 39.045 39.000 0.032 0.000 1.094 75 F HN 0.767 nan 8.300 nan 0.000 0.594 76 G N 1.044 109.978 108.800 0.224 0.000 2.175 76 G HA2 -0.352 3.608 3.960 0.000 0.000 0.265 76 G HA3 -0.352 3.608 3.960 0.000 0.000 0.265 76 G C 0.282 175.238 174.900 0.094 0.000 0.979 76 G CA -0.088 45.093 45.100 0.134 0.000 0.663 76 G HN 0.954 nan 8.290 nan 0.000 0.533 77 C N 1.555 120.907 119.300 0.086 0.000 2.648 77 C HA 0.609 5.069 4.460 0.000 0.000 0.419 77 C C 1.971 176.993 174.990 0.053 0.000 1.352 77 C CA 1.301 60.358 59.018 0.065 0.000 1.816 77 C CB 0.089 27.865 27.740 0.059 0.000 2.598 77 C HN 0.933 nan 8.230 nan 0.000 0.598 78 T N -0.322 114.258 114.554 0.043 0.000 3.058 78 T HA 0.197 4.547 4.350 0.000 0.000 0.278 78 T C -0.408 174.310 174.700 0.030 0.000 0.974 78 T CA -0.044 62.074 62.100 0.031 0.000 0.893 78 T CB -0.108 68.774 68.868 0.023 0.000 1.138 78 T HN 0.703 nan 8.240 nan 0.000 0.529 79 D N 2.384 122.806 120.400 0.038 0.000 2.425 79 D HA 0.381 5.021 4.640 0.000 0.000 0.240 79 D C -1.696 174.631 176.300 0.044 0.000 1.080 79 D CA -2.574 51.448 54.000 0.037 0.000 0.836 79 D CB 2.493 43.314 40.800 0.035 0.000 1.125 79 D HN -0.115 nan 8.370 nan 0.000 0.525 80 P HA -0.129 nan 4.420 nan 0.000 0.219 80 P C 1.049 178.381 177.300 0.052 0.000 1.146 80 P CA 0.778 63.911 63.100 0.056 0.000 0.808 80 P CB 0.239 31.973 31.700 0.057 0.000 0.779 81 A N 0.175 123.021 122.820 0.044 0.000 1.972 81 A HA -0.219 4.101 4.320 0.000 0.000 0.219 81 A C 2.364 179.973 177.584 0.042 0.000 1.169 81 A CA 1.415 53.476 52.037 0.039 0.000 0.635 81 A CB -1.198 17.822 19.000 0.033 0.000 0.810 81 A HN 0.206 nan 8.150 nan 0.000 0.446 82 Q N -0.389 119.439 119.800 0.047 0.000 2.030 82 Q HA -0.150 4.191 4.340 0.000 0.000 0.204 82 Q C 2.158 178.195 176.000 0.062 0.000 0.986 82 Q CA 1.893 57.730 55.803 0.056 0.000 0.843 82 Q CB -0.508 28.265 28.738 0.059 0.000 0.904 82 Q HN 0.491 nan 8.270 nan 0.000 0.420 83 V N 1.342 121.294 119.914 0.062 0.000 2.255 83 V HA -0.285 3.835 4.120 0.000 0.000 0.247 83 V C 2.248 178.368 176.094 0.043 0.000 1.051 83 V CA 1.780 64.117 62.300 0.062 0.000 1.018 83 V CB -0.672 31.192 31.823 0.069 0.000 0.641 83 V HN 0.349 nan 8.190 nan 0.000 0.445 84 L N 0.054 121.302 121.223 0.043 0.000 2.131 84 L HA -0.168 4.172 4.340 0.000 0.000 0.210 84 L C 2.520 179.392 176.870 0.005 0.000 1.092 84 L CA 1.477 56.333 54.840 0.027 0.000 0.759 84 L CB -0.742 41.339 42.059 0.037 0.000 0.903 84 L HN 0.436 nan 8.230 nan 0.000 0.435 85 N N -0.098 118.613 118.700 0.019 0.000 2.142 85 N HA -0.177 4.563 4.740 0.000 0.000 0.186 85 N C 1.737 177.257 175.510 0.017 0.000 1.023 85 N CA 1.117 54.178 53.050 0.018 0.000 0.852 85 N CB 0.160 38.670 38.487 0.039 0.000 0.998 85 N HN 0.297 nan 8.380 nan 0.000 0.424 86 E N 1.161 121.390 120.200 0.049 0.000 2.110 86 E HA -0.160 4.190 4.350 0.000 0.000 0.193 86 E C 2.011 178.512 176.600 -0.164 0.000 0.988 86 E CA 0.360 56.806 56.400 0.077 0.000 0.804 86 E CB -0.451 29.374 29.700 0.209 0.000 0.745 86 E HN 0.297 nan 8.360 nan 0.000 0.458 87 L N 1.779 122.913 121.223 -0.149 0.000 2.046 87 L HA -0.163 4.177 4.340 0.000 0.000 0.208 87 L C 1.928 178.634 176.870 -0.272 0.000 1.077 87 L CA 1.809 56.513 54.840 -0.228 0.000 0.747 87 L CB -0.340 41.651 42.059 -0.114 0.000 0.896 87 L HN -0.081 nan 8.230 nan 0.000 0.432 88 E N -0.144 119.949 120.200 -0.177 0.000 2.110 88 E HA -0.242 4.108 4.350 0.000 0.000 0.193 88 E C 2.125 178.600 176.600 -0.209 0.000 0.988 88 E CA 1.283 57.579 56.400 -0.174 0.000 0.804 88 E CB -0.168 29.476 29.700 -0.093 0.000 0.745 88 E HN 0.672 nan 8.360 nan 0.000 0.458 89 E N 0.080 120.174 120.200 -0.176 0.000 2.047 89 E HA -0.159 4.191 4.350 0.000 0.000 0.191 89 E C 2.209 178.559 176.600 -0.417 0.000 0.987 89 E CA 0.937 57.263 56.400 -0.123 0.000 0.799 89 E CB -0.092 29.697 29.700 0.149 0.000 0.752 89 E HN 0.205 nan 8.360 nan 0.000 0.449 90 C N 1.113 119.818 119.300 -0.992 0.000 2.413 90 C HA -0.151 4.309 4.460 0.000 0.000 0.276 90 C C 2.487 177.073 174.990 -0.672 0.000 1.236 90 C CA 1.227 59.413 59.018 -1.387 0.000 1.735 90 C CB -0.655 26.186 27.740 -1.497 0.000 2.031 90 C HN 0.351 nan 8.230 nan 0.000 0.474 91 K N 0.264 120.322 120.400 -0.570 0.000 2.063 91 K HA -0.197 4.123 4.320 0.000 0.000 0.208 91 K C 2.287 178.643 176.600 -0.407 0.000 1.048 91 K CA 1.709 57.639 56.287 -0.595 0.000 0.928 91 K CB -0.255 31.842 32.500 -0.672 0.000 0.713 91 K HN 0.549 nan 8.250 nan 0.000 0.442 92 K N 1.155 121.373 120.400 -0.304 0.000 2.097 92 K HA -0.200 4.121 4.320 0.000 0.000 0.205 92 K C 2.022 178.505 176.600 -0.195 0.000 1.050 92 K CA 1.552 57.717 56.287 -0.203 0.000 0.938 92 K CB 0.138 32.554 32.500 -0.141 0.000 0.718 92 K HN 0.081 nan 8.250 nan 0.000 0.442 93 E N -0.902 119.168 120.200 -0.217 0.000 2.112 93 E HA -0.111 4.239 4.350 0.000 0.000 0.190 93 E C -0.333 175.959 176.600 -0.512 0.000 0.979 93 E CA 0.785 57.007 56.400 -0.296 0.000 0.814 93 E CB 0.242 29.855 29.700 -0.145 0.000 0.762 93 E HN 0.273 nan 8.360 nan 0.000 0.460 94 Y N 0.010 120.149 120.300 -0.268 0.000 2.658 94 Y HA 0.281 4.831 4.550 0.000 0.000 0.362 94 Y C -1.985 173.793 175.900 -0.202 0.000 1.017 94 Y CA -2.091 55.870 58.100 -0.233 0.000 1.134 94 Y CB 1.537 39.798 38.460 -0.331 0.000 1.144 94 Y HN 0.134 nan 8.280 nan 0.000 0.655 95 P HA -0.112 nan 4.420 nan 0.000 0.226 95 P C 0.519 177.888 177.300 0.115 0.000 1.153 95 P CA 1.245 64.337 63.100 -0.014 0.000 0.777 95 P CB 0.429 32.108 31.700 -0.036 0.000 0.794 96 N N -0.473 118.265 118.700 0.064 0.000 2.280 96 N HA 0.132 4.872 4.740 0.000 0.000 0.192 96 N C 0.387 175.865 175.510 -0.053 0.000 1.109 96 N CA -0.207 52.850 53.050 0.011 0.000 0.855 96 N CB 0.027 38.526 38.487 0.020 0.000 0.974 96 N HN -0.039 nan 8.380 nan 0.000 0.482 97 A N 0.411 123.237 122.820 0.009 0.000 2.294 97 A HA 0.649 4.969 4.320 0.000 0.000 0.330 97 A C -0.786 176.684 177.584 -0.190 0.000 1.133 97 A CA -0.641 51.353 52.037 -0.071 0.000 0.836 97 A CB 0.408 19.432 19.000 0.040 0.000 1.190 97 A HN 0.115 nan 8.150 nan 0.000 0.492 98 F N 0.393 120.205 119.950 -0.229 0.000 2.427 98 F HA 0.480 5.007 4.527 0.000 0.000 0.352 98 F C 0.267 176.039 175.800 -0.047 0.000 1.100 98 F CA 0.357 58.230 58.000 -0.211 0.000 1.191 98 F CB 0.825 39.595 39.000 -0.383 0.000 1.128 98 F HN 0.224 nan 8.300 nan 0.000 0.533 99 I N 4.336 125.093 120.570 0.311 0.000 2.436 99 I HA 0.466 4.636 4.170 0.000 0.000 0.289 99 I C -0.514 175.760 176.117 0.260 0.000 1.010 99 I CA -0.872 60.602 61.300 0.290 0.000 1.098 99 I CB 1.860 39.940 38.000 0.132 0.000 1.266 99 I HN 0.603 nan 8.210 nan 0.000 0.434 100 R N 6.234 126.883 120.500 0.249 0.000 2.803 100 R HA 0.793 5.133 4.340 0.000 0.000 0.276 100 R C -1.473 174.724 176.300 -0.172 0.000 0.978 100 R CA -0.826 55.261 56.100 -0.022 0.000 0.939 100 R CB 2.084 32.320 30.300 -0.106 0.000 1.179 100 R HN 0.493 nan 8.270 nan 0.000 0.472 101 I N 3.974 124.269 120.570 -0.457 0.000 2.354 101 I HA 0.372 4.542 4.170 0.000 0.000 0.292 101 I C 0.219 176.088 176.117 -0.413 0.000 0.989 101 I CA -1.018 60.011 61.300 -0.452 0.000 1.188 101 I CB 1.543 39.165 38.000 -0.630 0.000 1.342 101 I HN 0.599 nan 8.210 nan 0.000 0.457 102 I N 2.333 122.740 120.570 -0.271 0.000 2.846 102 I HA 0.948 5.118 4.170 0.000 0.000 0.307 102 I C -0.253 175.703 176.117 -0.267 0.000 1.053 102 I CA -0.744 60.372 61.300 -0.307 0.000 1.050 102 I CB 2.277 40.013 38.000 -0.440 0.000 1.239 102 I HN 0.545 nan 8.210 nan 0.000 0.439 103 G N 3.194 111.818 108.800 -0.294 0.000 2.666 103 G HA2 0.666 4.627 3.960 0.000 0.000 0.303 103 G HA3 0.666 4.627 3.960 0.000 0.000 0.303 103 G C -1.614 173.088 174.900 -0.330 0.000 1.412 103 G CA -0.419 44.579 45.100 -0.169 0.000 0.979 103 G HN 0.451 nan 8.290 nan 0.000 0.507 104 F N 1.233 121.150 119.950 -0.056 0.000 2.399 104 F HA 0.372 4.899 4.527 0.000 0.000 0.334 104 F C 0.298 176.065 175.800 -0.055 0.000 1.097 104 F CA -0.757 57.191 58.000 -0.087 0.000 1.076 104 F CB 2.189 41.186 39.000 -0.005 0.000 1.162 104 F HN 0.276 nan 8.300 nan 0.000 0.495 105 D N 1.113 121.538 120.400 0.042 0.000 2.373 105 D HA 0.114 4.754 4.640 0.000 0.000 0.227 105 D C 0.761 177.167 176.300 0.177 0.000 1.091 105 D CA -0.120 53.977 54.000 0.161 0.000 0.840 105 D CB 1.506 42.331 40.800 0.041 0.000 1.060 105 D HN 0.540 nan 8.370 nan 0.000 0.502 106 S N 3.388 119.206 115.700 0.197 0.000 2.489 106 S HA -0.074 4.396 4.470 0.000 0.000 0.228 106 S C 1.280 175.938 174.600 0.097 0.000 0.995 106 S CA 0.207 58.486 58.200 0.132 0.000 0.934 106 S CB 0.036 63.314 63.200 0.130 0.000 0.771 106 S HN 0.404 nan 8.310 nan 0.000 0.522 107 N N 2.122 120.888 118.700 0.111 0.000 2.171 107 N HA 0.064 4.804 4.740 0.000 0.000 0.184 107 N C 1.757 177.309 175.510 0.069 0.000 1.021 107 N CA 1.038 54.138 53.050 0.084 0.000 0.854 107 N CB -0.221 38.322 38.487 0.093 0.000 0.994 107 N HN 0.539 nan 8.380 nan 0.000 0.426 108 R N 0.594 121.140 120.500 0.077 0.000 2.265 108 R HA 0.145 4.486 4.340 0.000 0.000 0.194 108 R C -0.152 176.175 176.300 0.046 0.000 0.931 108 R CA -0.092 56.040 56.100 0.054 0.000 1.032 108 R CB 0.338 30.666 30.300 0.047 0.000 0.980 108 R HN 0.181 nan 8.270 nan 0.000 0.497 109 E N 0.865 121.103 120.200 0.064 0.000 2.230 109 E HA -0.180 4.170 4.350 0.000 0.000 0.206 109 E C -1.580 175.063 176.600 0.072 0.000 1.309 109 E CA 0.104 56.548 56.400 0.074 0.000 0.697 109 E CB -0.558 29.172 29.700 0.049 0.000 1.146 109 E HN -0.008 nan 8.360 nan 0.000 0.363 110 V N 1.759 121.706 119.914 0.056 0.000 2.733 110 V HA 0.177 4.297 4.120 0.000 0.000 0.306 110 V C -0.078 175.966 176.094 -0.084 0.000 1.084 110 V CA -0.815 61.477 62.300 -0.013 0.000 0.905 110 V CB 2.078 33.867 31.823 -0.057 0.000 1.010 110 V HN 0.226 nan 8.190 nan 0.000 0.424 111 Q N 1.955 121.667 119.800 -0.146 0.000 2.297 111 Q HA 0.193 4.533 4.340 0.000 0.000 0.267 111 Q C 0.245 176.019 176.000 -0.378 0.000 1.006 111 Q CA -0.266 55.340 55.803 -0.328 0.000 0.896 111 Q CB 1.005 29.508 28.738 -0.392 0.000 1.186 111 Q HN 0.847 nan 8.270 nan 0.000 0.392 112 C N 2.802 121.741 119.300 -0.602 0.000 2.912 112 C HA 0.294 4.754 4.460 0.000 0.000 0.274 112 C C 0.308 175.021 174.990 -0.462 0.000 1.248 112 C CA -0.143 58.436 59.018 -0.732 0.000 1.694 112 C CB 0.185 26.933 27.740 -1.654 0.000 2.024 112 C HN 0.652 nan 8.230 nan 0.000 0.605 113 I N 0.413 120.788 120.570 -0.324 0.000 2.582 113 I HA 0.452 4.623 4.170 0.000 0.000 0.292 113 I C -0.415 175.660 176.117 -0.071 0.000 1.066 113 I CA 0.156 61.433 61.300 -0.039 0.000 1.053 113 I CB 1.591 39.678 38.000 0.146 0.000 1.241 113 I HN -0.030 nan 8.210 nan 0.000 0.421 114 S N 7.110 122.834 115.700 0.041 0.000 2.652 114 S HA 0.783 5.253 4.470 0.000 0.000 0.273 114 S C -1.322 173.346 174.600 0.114 0.000 1.172 114 S CA -0.475 57.697 58.200 -0.047 0.000 1.009 114 S CB 0.568 63.673 63.200 -0.157 0.000 1.094 114 S HN 0.459 nan 8.310 nan 0.000 0.471 115 F N 2.361 122.289 119.950 -0.038 0.000 2.668 115 F HA 0.736 5.263 4.527 0.000 0.000 0.309 115 F C -1.210 174.601 175.800 0.018 0.000 1.117 115 F CA -1.405 56.597 58.000 0.002 0.000 0.951 115 F CB 0.628 39.647 39.000 0.031 0.000 1.323 115 F HN 0.381 nan 8.300 nan 0.000 0.451 116 I N 2.632 123.304 120.570 0.171 0.000 2.471 116 I HA 0.530 4.700 4.170 0.000 0.000 0.286 116 I C 0.600 176.816 176.117 0.164 0.000 1.079 116 I CA 0.229 61.584 61.300 0.091 0.000 1.398 116 I CB 1.243 39.263 38.000 0.033 0.000 1.403 116 I HN 0.864 nan 8.210 nan 0.000 0.530 117 A N 6.800 129.665 122.820 0.075 0.000 2.167 117 A HA 0.204 4.524 4.320 0.000 0.000 0.208 117 A C -0.043 177.650 177.584 0.183 0.000 1.198 117 A CA 0.254 52.376 52.037 0.142 0.000 0.863 117 A CB 0.047 19.064 19.000 0.028 0.000 0.904 117 A HN 0.676 nan 8.150 nan 0.000 0.484 118 Y N -0.230 120.071 120.300 0.002 0.000 2.513 118 Y HA 0.582 5.132 4.550 0.000 0.000 0.340 118 Y C -1.418 174.446 175.900 -0.060 0.000 1.055 118 Y CA -0.994 57.087 58.100 -0.032 0.000 1.020 118 Y CB 1.246 39.669 38.460 -0.063 0.000 1.301 118 Y HN -0.048 nan 8.280 nan 0.000 0.453 119 K N 7.164 127.030 120.400 -0.891 0.000 2.378 119 K HA 0.459 4.779 4.320 0.000 0.000 0.252 119 K C -2.762 173.185 176.600 -1.090 0.000 0.931 119 K CA -2.028 53.786 56.287 -0.788 0.000 0.794 119 K CB 2.295 34.579 32.500 -0.361 0.000 1.181 119 K HN 0.404 nan 8.250 nan 0.000 0.425 120 P HA 0.022 nan 4.420 nan 0.000 0.275 120 P C -0.726 176.459 177.300 -0.192 0.000 1.270 120 P CA -0.466 62.353 63.100 -0.469 0.000 0.791 120 P CB 0.339 31.779 31.700 -0.433 0.000 1.089 121 A N -0.436 122.348 122.820 -0.060 0.000 2.548 121 A HA 0.394 4.714 4.320 0.000 0.000 0.247 121 A C 1.396 179.001 177.584 0.035 0.000 1.067 121 A CA 0.777 52.809 52.037 -0.008 0.000 0.757 121 A CB -1.742 17.258 19.000 -0.001 0.000 0.996 121 A HN 0.925 nan 8.150 nan 0.000 0.504 122 G N 0.730 109.510 108.800 -0.034 0.000 2.157 122 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 122 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 122 G C -0.089 174.642 174.900 -0.283 0.000 0.979 122 G CA 0.728 45.737 45.100 -0.151 0.000 0.650 122 G HN 0.859 nan 8.290 nan 0.000 0.529 123 Y N 0.000 120.293 120.300 -0.012 0.000 2.660 123 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 123 Y CA 0.000 58.150 58.100 0.084 0.000 1.940 123 Y CB 0.000 38.549 38.460 0.148 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758