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_T 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 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 Q N 2.253 122.089 119.800 0.060 0.000 2.256 2 Q HA 0.710 5.050 4.340 0.000 0.000 0.257 2 Q C -1.228 174.838 176.000 0.111 0.000 0.936 2 Q CA -0.621 55.231 55.803 0.082 0.000 0.903 2 Q CB 2.313 31.114 28.738 0.105 0.000 1.263 2 Q HN 0.601 nan 8.270 nan 0.000 0.440 3 V N 3.845 123.820 119.914 0.101 0.000 2.383 3 V HA 0.129 4.249 4.120 0.000 0.000 0.275 3 V C -0.391 175.810 176.094 0.179 0.000 1.036 3 V CA -0.668 61.704 62.300 0.120 0.000 0.889 3 V CB 0.753 32.615 31.823 0.065 0.000 0.985 3 V HN 0.784 nan 8.190 nan 0.000 0.459 4 W N 7.535 128.842 121.300 0.010 0.000 2.489 4 W HA 0.178 4.838 4.660 0.000 0.000 0.327 4 W C -2.042 174.481 176.519 0.007 0.000 1.436 4 W CA -1.244 56.111 57.345 0.015 0.000 1.315 4 W CB 0.953 30.429 29.460 0.026 0.000 1.373 4 W HN 0.472 nan 8.180 nan 0.000 0.557 5 P HA 0.026 nan 4.420 nan 0.000 0.271 5 P C 0.188 177.309 177.300 -0.298 0.000 1.244 5 P CA 0.089 62.976 63.100 -0.354 0.000 0.793 5 P CB 1.082 32.524 31.700 -0.430 0.000 0.984 6 I N -1.118 119.345 120.570 -0.178 0.000 4.338 6 I HA 0.177 4.347 4.170 0.000 0.000 0.315 6 I C 0.068 176.121 176.117 -0.107 0.000 1.262 6 I CA 0.368 61.608 61.300 -0.100 0.000 1.298 6 I CB 0.409 38.377 38.000 -0.053 0.000 1.257 6 I HN 0.108 nan 8.210 nan 0.000 0.444 7 L N 1.283 122.432 121.223 -0.123 0.000 2.295 7 L HA 0.370 4.710 4.340 0.000 0.000 0.285 7 L C -0.254 176.544 176.870 -0.121 0.000 1.035 7 L CA -0.518 54.259 54.840 -0.104 0.000 0.806 7 L CB 0.911 42.919 42.059 -0.086 0.000 1.214 7 L HN 0.248 nan 8.230 nan 0.000 0.426 8 N N 3.161 121.797 118.700 -0.108 0.000 2.714 8 N HA -0.187 4.554 4.740 0.000 0.000 0.253 8 N C -0.336 175.105 175.510 -0.115 0.000 1.024 8 N CA 0.080 53.069 53.050 -0.102 0.000 0.726 8 N CB -0.480 37.947 38.487 -0.100 0.000 0.908 8 N HN 0.453 nan 8.380 nan 0.000 0.542 9 L N -0.539 120.600 121.223 -0.141 0.000 3.347 9 L HA 0.176 4.517 4.340 0.000 0.000 0.306 9 L C 0.140 176.912 176.870 -0.164 0.000 1.301 9 L CA -0.141 54.602 54.840 -0.162 0.000 0.985 9 L CB 0.237 42.156 42.059 -0.233 0.000 1.400 9 L HN 0.145 nan 8.230 nan 0.000 0.601 10 K N 1.582 121.858 120.400 -0.206 0.000 2.489 10 K HA 0.139 4.459 4.320 0.000 0.000 0.278 10 K C 0.154 176.512 176.600 -0.404 0.000 1.000 10 K CA 0.168 56.214 56.287 -0.400 0.000 1.012 10 K CB 1.122 33.246 32.500 -0.626 0.000 0.903 10 K HN 0.030 nan 8.250 nan 0.000 0.485 11 K N 1.787 121.909 120.400 -0.463 0.000 2.346 11 K HA 0.360 4.680 4.320 0.000 0.000 0.238 11 K C -0.175 176.143 176.600 -0.470 0.000 1.039 11 K CA -0.689 55.373 56.287 -0.376 0.000 0.861 11 K CB 1.008 33.390 32.500 -0.196 0.000 1.278 11 K HN 0.452 nan 8.250 nan 0.000 0.460 12 Y N 0.575 120.957 120.300 0.137 0.000 2.712 12 Y HA 0.135 4.685 4.550 0.000 0.000 0.250 12 Y C 0.104 176.058 175.900 0.089 0.000 1.101 12 Y CA -0.400 57.779 58.100 0.131 0.000 1.118 12 Y CB 0.580 39.123 38.460 0.139 0.000 1.203 12 Y HN 0.549 nan 8.280 nan 0.000 0.587 13 E N -0.860 119.446 120.200 0.177 0.000 3.582 13 E HA -0.202 4.148 4.350 0.000 0.000 0.231 13 E C -0.206 176.493 176.600 0.164 0.000 1.450 13 E CA 1.126 57.603 56.400 0.129 0.000 2.201 13 E CB -0.879 28.845 29.700 0.040 0.000 2.094 13 E HN 0.285 nan 8.360 nan 0.000 0.494 14 T N 1.862 116.484 114.554 0.114 0.000 2.849 14 T HA 0.204 4.554 4.350 0.000 0.000 0.289 14 T C 1.501 176.287 174.700 0.143 0.000 1.010 14 T CA 1.314 63.480 62.100 0.111 0.000 1.161 14 T CB -0.269 68.645 68.868 0.077 0.000 0.989 14 T HN 0.443 nan 8.240 nan 0.000 0.523 15 L N 1.369 122.663 121.223 0.119 0.000 4.800 15 L HA -0.264 4.076 4.340 0.000 0.000 0.400 15 L C 1.969 178.934 176.870 0.157 0.000 0.857 15 L CA 1.020 55.919 54.840 0.099 0.000 1.908 15 L CB -2.259 39.810 42.059 0.017 0.000 1.598 15 L HN 0.776 nan 8.230 nan 0.000 0.593 16 S N -1.583 114.252 115.700 0.225 0.000 2.561 16 S HA 0.021 4.491 4.470 0.000 0.000 0.225 16 S C 1.163 175.831 174.600 0.114 0.000 0.977 16 S CA 0.661 58.986 58.200 0.209 0.000 0.926 16 S CB -0.274 63.099 63.200 0.289 0.000 0.769 16 S HN 0.559 nan 8.310 nan 0.000 0.533 17 Y N 1.593 121.965 120.300 0.119 0.000 2.466 17 Y HA 0.470 5.021 4.550 0.000 0.000 0.272 17 Y C 0.810 176.768 175.900 0.096 0.000 1.169 17 Y CA -0.509 57.662 58.100 0.119 0.000 1.285 17 Y CB -0.163 38.340 38.460 0.073 0.000 1.078 17 Y HN 0.233 nan 8.280 nan 0.000 0.523 18 L N 0.421 121.751 121.223 0.179 0.000 2.431 18 L HA 0.379 4.719 4.340 0.000 0.000 0.260 18 L C -1.866 175.058 176.870 0.089 0.000 1.098 18 L CA -2.336 52.571 54.840 0.112 0.000 0.800 18 L CB 0.073 42.172 42.059 0.067 0.000 1.210 18 L HN -0.106 nan 8.230 nan 0.000 0.465 19 P HA 0.100 nan 4.420 nan 0.000 0.268 19 P C -2.494 174.833 177.300 0.044 0.000 1.208 19 P CA -0.803 62.328 63.100 0.052 0.000 0.777 19 P CB -0.574 31.150 31.700 0.040 0.000 0.875 20 P HA 0.004 nan 4.420 nan 0.000 0.261 20 P C -0.249 177.068 177.300 0.029 0.000 1.183 20 P CA 0.317 63.440 63.100 0.038 0.000 0.761 20 P CB 0.050 31.770 31.700 0.033 0.000 0.785 21 L N 2.738 123.978 121.223 0.028 0.000 2.601 21 L HA -0.005 4.335 4.340 0.000 0.000 0.277 21 L C 1.553 178.439 176.870 0.025 0.000 1.219 21 L CA 0.105 54.954 54.840 0.015 0.000 0.915 21 L CB -0.686 41.380 42.059 0.010 0.000 1.160 21 L HN 0.485 nan 8.230 nan 0.000 0.494 22 T N -1.388 113.176 114.554 0.016 0.000 2.726 22 T HA 0.068 4.418 4.350 0.000 0.000 0.294 22 T C 1.469 176.185 174.700 0.027 0.000 1.013 22 T CA -0.179 61.933 62.100 0.021 0.000 0.996 22 T CB 0.931 69.807 68.868 0.014 0.000 1.016 22 T HN 0.769 nan 8.240 nan 0.000 0.529 23 T N -1.224 113.348 114.554 0.030 0.000 2.746 23 T HA -0.152 4.198 4.350 0.000 0.000 0.267 23 T C 1.437 176.155 174.700 0.030 0.000 1.039 23 T CA 1.414 63.535 62.100 0.035 0.000 1.142 23 T CB -0.645 68.242 68.868 0.031 0.000 0.866 23 T HN 0.644 nan 8.240 nan 0.000 0.444 24 D N 1.496 121.908 120.400 0.021 0.000 2.144 24 D HA -0.090 4.550 4.640 0.000 0.000 0.199 24 D C 2.434 178.740 176.300 0.009 0.000 0.984 24 D CA 1.141 55.150 54.000 0.016 0.000 0.834 24 D CB -0.188 40.618 40.800 0.011 0.000 0.955 24 D HN 0.591 nan 8.370 nan 0.000 0.465 25 Q N 0.018 119.818 119.800 -0.001 0.000 2.119 25 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 25 Q C 2.262 178.238 176.000 -0.038 0.000 0.972 25 Q CA 0.483 56.271 55.803 -0.026 0.000 0.847 25 Q CB -0.066 28.652 28.738 -0.034 0.000 0.903 25 Q HN 0.160 nan 8.270 nan 0.000 0.433 26 L N 0.961 122.183 121.223 -0.001 0.000 2.012 26 L HA -0.148 4.192 4.340 0.000 0.000 0.210 26 L C 2.204 179.119 176.870 0.075 0.000 1.073 26 L CA 2.172 57.039 54.840 0.044 0.000 0.748 26 L CB -0.929 41.195 42.059 0.109 0.000 0.891 26 L HN 0.133 nan 8.230 nan 0.000 0.431 27 A N -0.285 122.572 122.820 0.062 0.000 1.917 27 A HA -0.266 4.054 4.320 0.000 0.000 0.219 27 A C 2.428 180.051 177.584 0.065 0.000 1.182 27 A CA 2.137 54.214 52.037 0.066 0.000 0.633 27 A CB -0.624 18.404 19.000 0.048 0.000 0.819 27 A HN 0.565 nan 8.150 nan 0.000 0.448 28 R N -1.167 119.356 120.500 0.037 0.000 2.148 28 R HA -0.069 4.272 4.340 0.000 0.000 0.223 28 R C 2.253 178.593 176.300 0.066 0.000 1.088 28 R CA 1.063 57.187 56.100 0.040 0.000 0.985 28 R CB -0.192 30.113 30.300 0.007 0.000 0.880 28 R HN 0.532 nan 8.270 nan 0.000 0.451 29 Q N 0.320 120.134 119.800 0.022 0.000 2.079 29 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 29 Q C 2.295 178.444 176.000 0.247 0.000 0.974 29 Q CA 1.339 57.171 55.803 0.047 0.000 0.840 29 Q CB -0.549 27.995 28.738 -0.324 0.000 0.898 29 Q HN 0.274 nan 8.270 nan 0.000 0.430 30 V N 1.189 121.241 119.914 0.232 0.000 2.427 30 V HA -0.203 3.917 4.120 0.000 0.000 0.248 30 V C 1.393 177.582 176.094 0.158 0.000 1.051 30 V CA 2.031 64.465 62.300 0.223 0.000 1.048 30 V CB -0.317 31.624 31.823 0.197 0.000 0.666 30 V HN 0.133 nan 8.190 nan 0.000 0.456 31 D N -0.524 119.954 120.400 0.129 0.000 2.123 31 D HA -0.223 4.417 4.640 0.000 0.000 0.196 31 D C 1.925 178.283 176.300 0.097 0.000 0.992 31 D CA 2.229 56.285 54.000 0.093 0.000 0.833 31 D CB -0.461 40.386 40.800 0.078 0.000 0.954 31 D HN 0.729 nan 8.370 nan 0.000 0.455 32 Y N 1.769 122.091 120.300 0.036 0.000 2.181 32 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 32 Y C 2.098 178.020 175.900 0.036 0.000 1.146 32 Y CA 1.106 59.222 58.100 0.026 0.000 1.164 32 Y CB -0.423 38.068 38.460 0.052 0.000 0.982 32 Y HN -0.027 nan 8.280 nan 0.000 0.515 33 L N 0.530 121.759 121.223 0.010 0.000 2.017 33 L HA -0.173 4.167 4.340 0.000 0.000 0.208 33 L C 2.011 178.835 176.870 -0.077 0.000 1.073 33 L CA 1.888 56.760 54.840 0.053 0.000 0.745 33 L CB -1.376 40.847 42.059 0.272 0.000 0.894 33 L HN 0.370 nan 8.230 nan 0.000 0.432 34 L N 0.080 121.286 121.223 -0.029 0.000 2.083 34 L HA -0.175 4.165 4.340 0.000 0.000 0.209 34 L C 2.338 179.116 176.870 -0.153 0.000 1.083 34 L CA 1.171 55.978 54.840 -0.055 0.000 0.752 34 L CB -0.871 41.189 42.059 0.001 0.000 0.899 34 L HN 0.376 nan 8.230 nan 0.000 0.433 35 N N 0.121 118.711 118.700 -0.185 0.000 2.289 35 N HA -0.145 4.595 4.740 0.000 0.000 0.184 35 N C 1.293 176.585 175.510 -0.363 0.000 1.016 35 N CA 0.947 53.873 53.050 -0.207 0.000 0.872 35 N CB -0.345 38.061 38.487 -0.136 0.000 0.973 35 N HN 0.407 nan 8.380 nan 0.000 0.433 36 N N 1.018 119.326 118.700 -0.653 0.000 2.398 36 N HA 0.036 4.776 4.740 0.000 0.000 0.188 36 N C -0.399 174.572 175.510 -0.900 0.000 1.122 36 N CA 0.156 52.603 53.050 -1.004 0.000 0.866 36 N CB 0.393 37.644 38.487 -2.061 0.000 0.970 36 N HN 0.190 nan 8.380 nan 0.000 0.462 37 K N -0.009 120.091 120.400 -0.499 0.000 3.161 37 K HA -0.128 4.193 4.320 0.000 0.000 0.270 37 K C -0.973 175.569 176.600 -0.097 0.000 1.115 37 K CA 0.443 56.591 56.287 -0.232 0.000 0.789 37 K CB -1.123 31.281 32.500 -0.161 0.000 1.256 37 K HN 0.230 nan 8.250 nan 0.000 0.492 38 W N 0.225 121.518 121.300 -0.010 0.000 2.436 38 W HA 0.419 5.079 4.660 0.000 0.000 0.347 38 W C 0.573 177.119 176.519 0.046 0.000 1.136 38 W CA -0.961 56.398 57.345 0.022 0.000 1.286 38 W CB 0.682 30.134 29.460 -0.015 0.000 1.253 38 W HN -0.228 nan 8.180 nan 0.000 0.617 39 V N 4.660 124.776 119.914 0.337 0.000 2.406 39 V HA 0.175 4.295 4.120 0.000 0.000 0.272 39 V C -1.769 174.427 176.094 0.170 0.000 1.043 39 V CA -1.867 60.551 62.300 0.197 0.000 0.915 39 V CB 0.752 32.651 31.823 0.128 0.000 0.988 39 V HN 0.192 nan 8.190 nan 0.000 0.466 40 P HA 0.295 nan 4.420 nan 0.000 0.275 40 P C -0.648 176.681 177.300 0.047 0.000 1.227 40 P CA -0.239 62.897 63.100 0.059 0.000 0.781 40 P CB 1.219 32.956 31.700 0.062 0.000 0.906 41 C N 3.761 123.079 119.300 0.030 0.000 2.985 41 C HA 0.630 5.090 4.460 0.000 0.000 0.314 41 C C -1.279 173.747 174.990 0.060 0.000 1.215 41 C CA -0.502 58.567 59.018 0.085 0.000 1.414 41 C CB 0.754 28.620 27.740 0.211 0.000 1.842 41 C HN 0.409 nan 8.230 nan 0.000 0.477 42 L N 3.812 125.126 121.223 0.152 0.000 2.325 42 L HA 0.682 5.022 4.340 0.000 0.000 0.278 42 L C 0.040 177.068 176.870 0.263 0.000 1.023 42 L CA 0.403 55.335 54.840 0.153 0.000 0.811 42 L CB 1.499 43.637 42.059 0.132 0.000 1.249 42 L HN 0.672 nan 8.230 nan 0.000 0.431 43 E N 2.174 122.522 120.200 0.246 0.000 2.340 43 E HA 0.647 4.997 4.350 0.000 0.000 0.273 43 E C -1.573 175.307 176.600 0.467 0.000 0.891 43 E CA -0.629 55.963 56.400 0.320 0.000 0.757 43 E CB 2.736 32.571 29.700 0.225 0.000 1.231 43 E HN 0.361 nan 8.360 nan 0.000 0.439 44 F N -0.225 119.871 119.950 0.243 0.000 2.643 44 F HA 0.822 5.349 4.527 0.000 0.000 0.314 44 F C -1.100 174.537 175.800 -0.271 0.000 1.096 44 F CA -1.020 56.980 58.000 -0.001 0.000 0.953 44 F CB 1.830 40.727 39.000 -0.173 0.000 1.345 44 F HN 0.298 nan 8.300 nan 0.000 0.468 45 E N -0.062 119.848 120.200 -0.484 0.000 2.397 45 E HA 0.354 4.705 4.350 0.000 0.000 0.293 45 E C -0.669 175.707 176.600 -0.373 0.000 0.930 45 E CA -0.044 55.917 56.400 -0.732 0.000 0.793 45 E CB 1.718 30.392 29.700 -1.710 0.000 1.259 45 E HN 0.798 nan 8.360 nan 0.000 0.406 46 T N 0.494 114.926 114.554 -0.203 0.000 3.000 46 T HA 0.200 4.550 4.350 0.000 0.000 0.248 46 T C 0.641 175.277 174.700 -0.106 0.000 1.034 46 T CA 0.351 62.397 62.100 -0.089 0.000 1.060 46 T CB 0.111 68.993 68.868 0.024 0.000 0.983 46 T HN 0.258 nan 8.240 nan 0.000 0.482 47 D N 1.014 121.322 120.400 -0.153 0.000 2.566 47 D HA 0.143 4.783 4.640 0.000 0.000 0.253 47 D C 0.028 176.100 176.300 -0.380 0.000 0.992 47 D CA 0.765 54.627 54.000 -0.231 0.000 0.940 47 D CB 0.055 40.733 40.800 -0.202 0.000 1.095 47 D HN 0.487 nan 8.370 nan 0.000 0.480 48 H N -0.340 118.671 119.070 -0.099 0.000 2.539 48 H HA 0.412 4.969 4.556 0.000 0.000 0.247 48 H C 1.257 176.490 175.328 -0.159 0.000 1.363 48 H CA -0.307 55.692 56.048 -0.082 0.000 1.371 48 H CB 1.262 31.039 29.762 0.025 0.000 1.438 48 H HN 0.035 nan 8.280 nan 0.000 0.523 49 G N 2.049 110.691 108.800 -0.263 0.000 2.450 49 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 49 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 49 G C 0.078 174.393 174.900 -0.976 0.000 1.130 49 G CA 0.716 45.307 45.100 -0.849 0.000 0.760 49 G HN 0.281 nan 8.290 nan 0.000 0.557 50 F N -2.086 117.912 119.950 0.079 0.000 2.618 50 F HA 0.608 5.135 4.527 0.000 0.000 0.332 50 F C 0.229 176.172 175.800 0.239 0.000 1.061 50 F CA -1.315 56.750 58.000 0.107 0.000 0.974 50 F CB 1.472 40.490 39.000 0.030 0.000 1.310 50 F HN -0.206 nan 8.300 nan 0.000 0.491 51 V N 1.785 121.912 119.914 0.356 0.000 2.924 51 V HA 0.287 4.407 4.120 0.000 0.000 0.305 51 V C -0.917 175.396 176.094 0.366 0.000 1.073 51 V CA 0.102 62.559 62.300 0.262 0.000 1.098 51 V CB 0.942 32.794 31.823 0.047 0.000 1.000 51 V HN 0.707 nan 8.190 nan 0.000 0.484 52 Y N 2.929 123.305 120.300 0.126 0.000 2.764 52 Y HA 0.726 5.276 4.550 0.000 0.000 0.331 52 Y C -0.693 175.288 175.900 0.136 0.000 1.280 52 Y CA -1.868 56.299 58.100 0.111 0.000 1.065 52 Y CB 1.423 39.911 38.460 0.046 0.000 1.319 52 Y HN 0.358 nan 8.280 nan 0.000 0.453 53 R N 1.264 121.856 120.500 0.153 0.000 2.547 53 R HA 0.214 4.555 4.340 0.000 0.000 0.280 53 R C 0.028 176.366 176.300 0.063 0.000 1.630 53 R CA -0.276 55.866 56.100 0.069 0.000 1.470 53 R CB 1.316 31.666 30.300 0.083 0.000 1.178 53 R HN 0.976 nan 8.270 nan 0.000 0.591 54 E N 0.408 120.603 120.200 -0.010 0.000 2.079 54 E HA -0.048 4.302 4.350 0.000 0.000 0.191 54 E C 0.506 176.937 176.600 -0.281 0.000 0.961 54 E CA 0.875 57.186 56.400 -0.148 0.000 0.823 54 E CB 0.331 29.892 29.700 -0.232 0.000 0.789 54 E HN 0.609 nan 8.360 nan 0.000 0.459 55 H N -1.492 117.630 119.070 0.087 0.000 2.563 55 H HA 0.295 4.851 4.556 0.000 0.000 0.264 55 H C 0.293 175.562 175.328 -0.098 0.000 0.957 55 H CA 0.601 56.660 56.048 0.019 0.000 1.173 55 H CB 0.555 30.350 29.762 0.055 0.000 1.420 55 H HN 0.061 nan 8.280 nan 0.000 0.551 56 H N -1.112 117.766 119.070 -0.320 0.000 2.967 56 H HA 0.201 4.757 4.556 0.000 0.000 0.318 56 H C -0.579 174.562 175.328 -0.311 0.000 1.375 56 H CA -0.544 55.191 56.048 -0.523 0.000 1.132 56 H CB 1.509 30.571 29.762 -1.167 0.000 1.848 56 H HN 0.072 nan 8.280 nan 0.000 0.524 57 N N 0.291 118.676 118.700 -0.525 0.000 2.036 57 N HA -0.004 4.737 4.740 0.000 0.000 0.228 57 N C -0.238 175.127 175.510 -0.241 0.000 1.368 57 N CA 0.214 53.095 53.050 -0.282 0.000 0.846 57 N CB 1.227 39.567 38.487 -0.245 0.000 1.145 57 N HN 0.511 nan 8.380 nan 0.000 0.502 58 S N 1.223 116.776 115.700 -0.244 0.000 2.608 58 S HA 0.437 4.907 4.470 0.000 0.000 0.261 58 S C -2.643 171.935 174.600 -0.036 0.000 1.314 58 S CA -0.829 57.316 58.200 -0.092 0.000 0.992 58 S CB 0.467 63.688 63.200 0.036 0.000 0.935 58 S HN -0.097 nan 8.310 nan 0.000 0.564 59 P HA 0.238 nan 4.420 nan 0.000 0.260 59 P C 0.946 178.241 177.300 -0.007 0.000 1.185 59 P CA 1.450 64.539 63.100 -0.017 0.000 0.763 59 P CB -0.132 31.572 31.700 0.007 0.000 0.776 60 G N 2.005 110.774 108.800 -0.052 0.000 2.179 60 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 60 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 60 G C -0.268 174.583 174.900 -0.081 0.000 0.977 60 G CA -0.242 44.864 45.100 0.010 0.000 0.641 60 G HN 0.576 nan 8.290 nan 0.000 0.533 61 Y N 0.924 121.019 120.300 -0.341 0.000 2.341 61 Y HA 0.673 5.223 4.550 0.000 0.000 0.340 61 Y C -0.457 175.086 175.900 -0.595 0.000 0.997 61 Y CA -1.493 56.447 58.100 -0.267 0.000 1.149 61 Y CB 0.648 39.068 38.460 -0.067 0.000 1.171 61 Y HN 0.157 nan 8.280 nan 0.000 0.494 62 Y N 3.623 123.608 120.300 -0.525 0.000 2.492 62 Y HA 0.321 4.871 4.550 0.000 0.000 0.346 62 Y C -0.345 175.196 175.900 -0.599 0.000 0.997 62 Y CA -1.346 56.544 58.100 -0.351 0.000 1.025 62 Y CB 1.444 39.773 38.460 -0.218 0.000 1.263 62 Y HN 0.533 nan 8.280 nan 0.000 0.454 63 D N 0.562 120.756 120.400 -0.344 0.000 2.312 63 D HA 0.410 5.050 4.640 0.000 0.000 0.248 63 D C 1.026 177.025 176.300 -0.503 0.000 1.086 63 D CA 1.010 54.691 54.000 -0.531 0.000 0.948 63 D CB 1.604 41.863 40.800 -0.902 0.000 1.162 63 D HN 0.889 nan 8.370 nan 0.000 0.446 64 G N 0.813 109.487 108.800 -0.211 0.000 2.175 64 G HA2 -0.334 3.626 3.960 0.000 0.000 0.244 64 G HA3 -0.334 3.626 3.960 0.000 0.000 0.244 64 G C 1.155 176.133 174.900 0.130 0.000 0.982 64 G CA 0.293 45.484 45.100 0.152 0.000 0.641 64 G HN 0.490 nan 8.290 nan 0.000 0.527 65 R N -1.044 119.418 120.500 -0.063 0.000 2.075 65 R HA 0.119 4.459 4.340 0.000 0.000 0.226 65 R C 0.513 176.700 176.300 -0.189 0.000 1.114 65 R CA 0.814 56.792 56.100 -0.203 0.000 0.972 65 R CB -0.066 30.011 30.300 -0.370 0.000 0.869 65 R HN 0.394 nan 8.270 nan 0.000 0.437 66 Y N -0.015 120.301 120.300 0.027 0.000 2.402 66 Y HA -0.038 4.512 4.550 0.000 0.000 0.333 66 Y C 0.353 176.406 175.900 0.256 0.000 1.076 66 Y CA -0.485 57.656 58.100 0.068 0.000 1.299 66 Y CB 0.217 38.702 38.460 0.041 0.000 1.197 66 Y HN -0.015 nan 8.280 nan 0.000 0.517 67 W N 0.583 121.929 121.300 0.076 0.000 2.848 67 W HA 0.486 5.146 4.660 0.000 0.000 0.396 67 W C 0.077 176.507 176.519 -0.149 0.000 1.553 67 W CA -1.276 56.031 57.345 -0.063 0.000 1.488 67 W CB 0.260 29.659 29.460 -0.102 0.000 1.732 67 W HN 0.247 nan 8.180 nan 0.000 0.681 68 T N 1.172 115.611 114.554 -0.193 0.000 2.829 68 T HA 0.474 4.824 4.350 0.000 0.000 0.282 68 T C -0.281 174.246 174.700 -0.288 0.000 0.990 68 T CA -0.751 61.135 62.100 -0.357 0.000 1.028 68 T CB 0.391 68.952 68.868 -0.513 0.000 0.951 68 T HN 0.372 nan 8.240 nan 0.000 0.460 69 M N 6.224 125.816 119.600 -0.013 0.000 2.246 69 M HA 0.209 4.689 4.480 0.000 0.000 0.350 69 M C -0.272 176.243 176.300 0.359 0.000 1.406 69 M CA -0.542 54.854 55.300 0.161 0.000 1.089 69 M CB 0.303 32.976 32.600 0.122 0.000 1.782 69 M HN 0.773 nan 8.290 nan 0.000 0.457 70 W N 9.210 130.691 121.300 0.302 0.000 2.481 70 W HA 0.182 4.842 4.660 0.000 0.000 0.320 70 W C -0.148 176.472 176.519 0.167 0.000 1.209 70 W CA -0.150 57.381 57.345 0.310 0.000 1.400 70 W CB 0.318 29.931 29.460 0.256 0.000 1.361 70 W HN 0.920 nan 8.180 nan 0.000 0.456 71 K N 1.968 122.204 120.400 -0.273 0.000 1.791 71 K HA -0.304 4.016 4.320 0.000 0.000 0.140 71 K C -0.369 176.210 176.600 -0.036 0.000 1.312 71 K CA 1.353 57.491 56.287 -0.250 0.000 0.382 71 K CB -1.400 30.875 32.500 -0.374 0.000 0.635 71 K HN 0.521 nan 8.250 nan 0.000 0.838 72 L N 1.312 122.537 121.223 0.004 0.000 2.327 72 L HA 0.482 4.822 4.340 0.000 0.000 0.258 72 L C -2.411 174.462 176.870 0.005 0.000 1.024 72 L CA -2.403 52.464 54.840 0.045 0.000 0.825 72 L CB 1.760 43.873 42.059 0.090 0.000 1.386 72 L HN 0.375 nan 8.230 nan 0.000 0.417 73 P HA 0.024 nan 4.420 nan 0.000 0.264 73 P C -0.702 176.308 177.300 -0.483 0.000 1.183 73 P CA 0.365 63.264 63.100 -0.336 0.000 0.763 73 P CB 0.251 31.520 31.700 -0.718 0.000 0.807 74 M N 2.993 122.428 119.600 -0.275 0.000 3.422 74 M HA 0.211 4.691 4.480 0.000 0.000 0.248 74 M C -0.362 175.879 176.300 -0.099 0.000 1.433 74 M CA -0.202 55.031 55.300 -0.111 0.000 1.592 74 M CB -0.880 31.721 32.600 0.002 0.000 1.078 74 M HN 0.157 nan 8.290 nan 0.000 0.578 75 F N 0.825 120.817 119.950 0.069 0.000 2.572 75 F HA 0.272 4.799 4.527 0.000 0.000 0.370 75 F C 1.664 177.494 175.800 0.049 0.000 1.103 75 F CA 1.013 59.047 58.000 0.056 0.000 1.286 75 F CB 0.122 39.140 39.000 0.030 0.000 1.105 75 F HN 0.776 nan 8.300 nan 0.000 0.583 76 G N 0.971 109.907 108.800 0.225 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 0.305 175.260 174.900 0.092 0.000 0.979 76 G CA -0.088 45.092 45.100 0.133 0.000 0.663 76 G HN 0.965 nan 8.290 nan 0.000 0.533 77 C N 1.502 120.852 119.300 0.083 0.000 2.653 77 C HA 0.621 5.081 4.460 0.000 0.000 0.421 77 C C 1.968 176.988 174.990 0.050 0.000 1.334 77 C CA 1.353 60.408 59.018 0.062 0.000 1.885 77 C CB 0.255 28.029 27.740 0.057 0.000 2.645 77 C HN 0.955 nan 8.230 nan 0.000 0.601 78 T N -0.387 114.191 114.554 0.041 0.000 3.087 78 T HA 0.202 4.552 4.350 0.000 0.000 0.283 78 T C -0.441 174.276 174.700 0.028 0.000 0.956 78 T CA -0.039 62.078 62.100 0.028 0.000 0.894 78 T CB -0.122 68.759 68.868 0.021 0.000 1.160 78 T HN 0.712 nan 8.240 nan 0.000 0.532 79 D N 2.417 122.838 120.400 0.036 0.000 2.425 79 D HA 0.385 5.025 4.640 0.000 0.000 0.240 79 D C -1.721 174.604 176.300 0.043 0.000 1.080 79 D CA -2.574 51.447 54.000 0.035 0.000 0.836 79 D CB 2.493 43.313 40.800 0.034 0.000 1.125 79 D HN -0.117 nan 8.370 nan 0.000 0.525 80 P HA -0.110 nan 4.420 nan 0.000 0.220 80 P C 1.040 178.371 177.300 0.051 0.000 1.148 80 P CA 0.716 63.848 63.100 0.054 0.000 0.803 80 P CB 0.237 31.970 31.700 0.055 0.000 0.782 81 A N 0.208 123.054 122.820 0.043 0.000 1.972 81 A HA -0.222 4.098 4.320 0.000 0.000 0.219 81 A C 2.357 179.966 177.584 0.042 0.000 1.169 81 A CA 1.420 53.480 52.037 0.039 0.000 0.635 81 A CB -1.199 17.820 19.000 0.032 0.000 0.810 81 A HN 0.204 nan 8.150 nan 0.000 0.446 82 Q N -0.366 119.462 119.800 0.047 0.000 2.030 82 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 82 Q C 2.158 178.195 176.000 0.063 0.000 0.986 82 Q CA 1.932 57.768 55.803 0.056 0.000 0.843 82 Q CB -0.545 28.228 28.738 0.058 0.000 0.904 82 Q HN 0.485 nan 8.270 nan 0.000 0.420 83 V N 1.421 121.373 119.914 0.062 0.000 2.252 83 V HA -0.295 3.825 4.120 0.000 0.000 0.249 83 V C 2.272 178.393 176.094 0.045 0.000 1.056 83 V CA 1.835 64.173 62.300 0.062 0.000 1.022 83 V CB -0.726 31.138 31.823 0.068 0.000 0.641 83 V HN 0.348 nan 8.190 nan 0.000 0.445 84 L N -0.010 121.239 121.223 0.044 0.000 2.083 84 L HA -0.177 4.164 4.340 0.000 0.000 0.209 84 L C 2.550 179.424 176.870 0.007 0.000 1.083 84 L CA 1.590 56.447 54.840 0.029 0.000 0.752 84 L CB -0.787 41.295 42.059 0.038 0.000 0.899 84 L HN 0.436 nan 8.230 nan 0.000 0.433 85 N N -0.054 118.660 118.700 0.022 0.000 2.084 85 N HA -0.190 4.550 4.740 0.000 0.000 0.190 85 N C 1.758 177.281 175.510 0.021 0.000 1.030 85 N CA 1.255 54.318 53.050 0.021 0.000 0.849 85 N CB 0.116 38.628 38.487 0.041 0.000 1.012 85 N HN 0.299 nan 8.380 nan 0.000 0.423 86 E N 1.156 121.390 120.200 0.056 0.000 2.110 86 E HA -0.164 4.186 4.350 0.000 0.000 0.193 86 E C 2.028 178.540 176.600 -0.146 0.000 0.988 86 E CA 0.348 56.804 56.400 0.094 0.000 0.804 86 E CB -0.491 29.342 29.700 0.221 0.000 0.745 86 E HN 0.294 nan 8.360 nan 0.000 0.458 87 L N 1.826 122.966 121.223 -0.139 0.000 2.042 87 L HA -0.183 4.157 4.340 0.000 0.000 0.210 87 L C 1.937 178.646 176.870 -0.267 0.000 1.076 87 L CA 1.836 56.544 54.840 -0.221 0.000 0.749 87 L CB -0.334 41.661 42.059 -0.107 0.000 0.893 87 L HN -0.062 nan 8.230 nan 0.000 0.432 88 E N -0.271 119.825 120.200 -0.173 0.000 2.106 88 E HA -0.231 4.120 4.350 0.000 0.000 0.192 88 E C 2.124 178.600 176.600 -0.207 0.000 0.984 88 E CA 1.190 57.486 56.400 -0.173 0.000 0.806 88 E CB -0.128 29.517 29.700 -0.092 0.000 0.750 88 E HN 0.674 nan 8.360 nan 0.000 0.458 89 E N 0.058 120.154 120.200 -0.173 0.000 2.047 89 E HA -0.145 4.205 4.350 0.000 0.000 0.191 89 E C 2.187 178.537 176.600 -0.417 0.000 0.987 89 E CA 0.805 57.137 56.400 -0.113 0.000 0.799 89 E CB -0.064 29.735 29.700 0.166 0.000 0.752 89 E HN 0.192 nan 8.360 nan 0.000 0.449 90 C N 1.122 119.822 119.300 -1.000 0.000 2.413 90 C HA -0.141 4.320 4.460 0.000 0.000 0.276 90 C C 2.486 177.071 174.990 -0.674 0.000 1.236 90 C CA 1.189 59.360 59.018 -1.411 0.000 1.735 90 C CB -0.647 26.173 27.740 -1.533 0.000 2.031 90 C HN 0.350 nan 8.230 nan 0.000 0.474 91 K N 0.303 120.363 120.400 -0.566 0.000 2.063 91 K HA -0.202 4.118 4.320 0.000 0.000 0.208 91 K C 2.281 178.642 176.600 -0.398 0.000 1.048 91 K CA 1.732 57.671 56.287 -0.581 0.000 0.928 91 K CB -0.255 31.848 32.500 -0.661 0.000 0.713 91 K HN 0.541 nan 8.250 nan 0.000 0.442 92 K N 1.105 121.324 120.400 -0.302 0.000 2.097 92 K HA -0.199 4.121 4.320 0.000 0.000 0.205 92 K C 2.006 178.489 176.600 -0.196 0.000 1.050 92 K CA 1.551 57.717 56.287 -0.202 0.000 0.938 92 K CB 0.145 32.562 32.500 -0.140 0.000 0.718 92 K HN 0.086 nan 8.250 nan 0.000 0.442 93 E N -0.963 119.103 120.200 -0.223 0.000 2.170 93 E HA -0.101 4.250 4.350 0.000 0.000 0.191 93 E C -0.349 175.935 176.600 -0.526 0.000 0.981 93 E CA 0.715 56.932 56.400 -0.305 0.000 0.830 93 E CB 0.267 29.866 29.700 -0.168 0.000 0.775 93 E HN 0.261 nan 8.360 nan 0.000 0.470 94 Y N 0.029 120.176 120.300 -0.254 0.000 2.562 94 Y HA 0.279 4.829 4.550 0.000 0.000 0.363 94 Y C -1.994 173.795 175.900 -0.184 0.000 0.991 94 Y CA -2.095 55.877 58.100 -0.213 0.000 1.121 94 Y CB 1.531 39.810 38.460 -0.301 0.000 1.159 94 Y HN 0.129 nan 8.280 nan 0.000 0.651 95 P HA -0.125 nan 4.420 nan 0.000 0.226 95 P C 0.558 177.933 177.300 0.125 0.000 1.153 95 P CA 1.295 64.391 63.100 -0.006 0.000 0.777 95 P CB 0.416 32.098 31.700 -0.029 0.000 0.794 96 N N -0.393 118.350 118.700 0.072 0.000 2.322 96 N HA 0.136 4.877 4.740 0.000 0.000 0.194 96 N C 0.363 175.846 175.510 -0.044 0.000 1.126 96 N CA -0.202 52.860 53.050 0.019 0.000 0.845 96 N CB -0.027 38.477 38.487 0.028 0.000 0.976 96 N HN -0.020 nan 8.380 nan 0.000 0.475 97 A N 0.273 123.102 122.820 0.015 0.000 2.299 97 A HA 0.675 4.995 4.320 0.000 0.000 0.332 97 A C -0.833 176.635 177.584 -0.193 0.000 1.131 97 A CA -0.669 51.327 52.037 -0.069 0.000 0.844 97 A CB 0.525 19.559 19.000 0.057 0.000 1.251 97 A HN 0.107 nan 8.150 nan 0.000 0.486 98 F N 0.190 120.004 119.950 -0.227 0.000 2.412 98 F HA 0.514 5.041 4.527 0.000 0.000 0.348 98 F C 0.232 176.021 175.800 -0.018 0.000 1.102 98 F CA 0.293 58.173 58.000 -0.200 0.000 1.196 98 F CB 0.962 39.736 39.000 -0.376 0.000 1.144 98 F HN 0.219 nan 8.300 nan 0.000 0.541 99 I N 4.157 124.930 120.570 0.338 0.000 2.466 99 I HA 0.450 4.620 4.170 0.000 0.000 0.289 99 I C -0.548 175.735 176.117 0.277 0.000 1.026 99 I CA -0.836 60.653 61.300 0.315 0.000 1.078 99 I CB 1.800 39.890 38.000 0.151 0.000 1.249 99 I HN 0.602 nan 8.210 nan 0.000 0.429 100 R N 6.215 126.870 120.500 0.258 0.000 2.832 100 R HA 0.806 5.146 4.340 0.000 0.000 0.271 100 R C -1.397 174.803 176.300 -0.166 0.000 0.996 100 R CA -0.847 55.238 56.100 -0.026 0.000 0.977 100 R CB 2.041 32.261 30.300 -0.134 0.000 1.168 100 R HN 0.471 nan 8.270 nan 0.000 0.482 101 I N 3.615 123.919 120.570 -0.445 0.000 2.377 101 I HA 0.381 4.551 4.170 0.000 0.000 0.293 101 I C 0.269 176.130 176.117 -0.427 0.000 0.987 101 I CA -1.029 60.000 61.300 -0.451 0.000 1.185 101 I CB 1.557 39.174 38.000 -0.638 0.000 1.341 101 I HN 0.602 nan 8.210 nan 0.000 0.455 102 I N 2.105 122.507 120.570 -0.281 0.000 2.957 102 I HA 0.965 5.135 4.170 0.000 0.000 0.310 102 I C -0.291 175.661 176.117 -0.275 0.000 1.063 102 I CA -0.748 60.361 61.300 -0.318 0.000 1.033 102 I CB 2.318 40.050 38.000 -0.447 0.000 1.230 102 I HN 0.556 nan 8.210 nan 0.000 0.447 103 G N 2.953 111.570 108.800 -0.306 0.000 2.687 103 G HA2 0.662 4.622 3.960 0.000 0.000 0.301 103 G HA3 0.662 4.622 3.960 0.000 0.000 0.301 103 G C -1.651 173.051 174.900 -0.330 0.000 1.416 103 G CA -0.425 44.572 45.100 -0.171 0.000 1.005 103 G HN 0.453 nan 8.290 nan 0.000 0.509 104 F N 1.261 121.182 119.950 -0.048 0.000 2.399 104 F HA 0.385 4.912 4.527 0.000 0.000 0.334 104 F C 0.305 176.078 175.800 -0.045 0.000 1.097 104 F CA -0.718 57.234 58.000 -0.081 0.000 1.076 104 F CB 2.187 41.184 39.000 -0.004 0.000 1.162 104 F HN 0.273 nan 8.300 nan 0.000 0.495 105 D N 1.119 121.551 120.400 0.053 0.000 2.392 105 D HA 0.121 4.761 4.640 0.000 0.000 0.228 105 D C 0.691 177.097 176.300 0.177 0.000 1.074 105 D CA -0.135 53.962 54.000 0.163 0.000 0.838 105 D CB 1.533 42.352 40.800 0.033 0.000 1.067 105 D HN 0.547 nan 8.370 nan 0.000 0.511 106 S N 3.321 119.141 115.700 0.200 0.000 2.489 106 S HA -0.065 4.405 4.470 0.000 0.000 0.228 106 S C 1.272 175.932 174.600 0.100 0.000 0.995 106 S CA 0.171 58.453 58.200 0.137 0.000 0.934 106 S CB 0.066 63.346 63.200 0.133 0.000 0.771 106 S HN 0.400 nan 8.310 nan 0.000 0.522 107 N N 2.079 120.847 118.700 0.113 0.000 2.216 107 N HA 0.078 4.818 4.740 0.000 0.000 0.183 107 N C 1.711 177.263 175.510 0.071 0.000 1.017 107 N CA 0.935 54.036 53.050 0.085 0.000 0.861 107 N CB -0.201 38.343 38.487 0.094 0.000 0.986 107 N HN 0.534 nan 8.380 nan 0.000 0.428 108 R N 0.629 121.175 120.500 0.077 0.000 2.265 108 R HA 0.138 4.478 4.340 0.000 0.000 0.194 108 R C -0.156 176.171 176.300 0.046 0.000 0.931 108 R CA -0.097 56.035 56.100 0.053 0.000 1.032 108 R CB 0.314 30.640 30.300 0.043 0.000 0.980 108 R HN 0.179 nan 8.270 nan 0.000 0.497 109 E N 0.925 121.164 120.200 0.064 0.000 2.210 109 E HA -0.187 4.164 4.350 0.000 0.000 0.201 109 E C -1.558 175.083 176.600 0.070 0.000 1.339 109 E CA 0.082 56.528 56.400 0.076 0.000 0.699 109 E CB -0.542 29.189 29.700 0.052 0.000 1.126 109 E HN -0.011 nan 8.360 nan 0.000 0.355 110 V N 1.822 121.765 119.914 0.049 0.000 2.808 110 V HA 0.180 4.300 4.120 0.000 0.000 0.308 110 V C -0.042 175.995 176.094 -0.094 0.000 1.099 110 V CA -0.809 61.478 62.300 -0.020 0.000 0.920 110 V CB 2.079 33.863 31.823 -0.065 0.000 1.014 110 V HN 0.235 nan 8.190 nan 0.000 0.425 111 Q N 1.861 121.567 119.800 -0.156 0.000 2.297 111 Q HA 0.168 4.508 4.340 0.000 0.000 0.267 111 Q C 0.266 176.032 176.000 -0.389 0.000 1.006 111 Q CA -0.213 55.385 55.803 -0.342 0.000 0.896 111 Q CB 0.939 29.439 28.738 -0.398 0.000 1.186 111 Q HN 0.843 nan 8.270 nan 0.000 0.392 112 C N 2.838 121.769 119.300 -0.615 0.000 2.912 112 C HA 0.287 4.747 4.460 0.000 0.000 0.274 112 C C 0.315 175.017 174.990 -0.479 0.000 1.248 112 C CA -0.129 58.433 59.018 -0.760 0.000 1.694 112 C CB 0.231 26.926 27.740 -1.742 0.000 2.024 112 C HN 0.651 nan 8.230 nan 0.000 0.605 113 I N 0.368 120.737 120.570 -0.334 0.000 2.582 113 I HA 0.465 4.635 4.170 0.000 0.000 0.292 113 I C -0.389 175.679 176.117 -0.082 0.000 1.066 113 I CA 0.194 61.467 61.300 -0.046 0.000 1.053 113 I CB 1.588 39.675 38.000 0.144 0.000 1.241 113 I HN -0.031 nan 8.210 nan 0.000 0.421 114 S N 6.873 122.588 115.700 0.026 0.000 2.626 114 S HA 0.793 5.264 4.470 0.000 0.000 0.275 114 S C -1.372 173.286 174.600 0.097 0.000 1.175 114 S CA -0.466 57.696 58.200 -0.063 0.000 0.982 114 S CB 0.692 63.795 63.200 -0.163 0.000 1.093 114 S HN 0.470 nan 8.310 nan 0.000 0.472 115 F N 2.397 122.323 119.950 -0.040 0.000 2.654 115 F HA 0.724 5.251 4.527 0.000 0.000 0.308 115 F C -1.343 174.467 175.800 0.017 0.000 1.108 115 F CA -1.344 56.657 58.000 0.002 0.000 0.957 115 F CB 0.547 39.565 39.000 0.031 0.000 1.309 115 F HN 0.404 nan 8.300 nan 0.000 0.446 116 I N 2.740 123.430 120.570 0.199 0.000 2.471 116 I HA 0.565 4.735 4.170 0.000 0.000 0.286 116 I C 0.582 176.815 176.117 0.194 0.000 1.079 116 I CA 0.241 61.608 61.300 0.111 0.000 1.398 116 I CB 1.355 39.379 38.000 0.039 0.000 1.403 116 I HN 0.878 nan 8.210 nan 0.000 0.530 117 A N 6.660 129.545 122.820 0.108 0.000 2.192 117 A HA 0.220 4.540 4.320 0.000 0.000 0.208 117 A C -0.080 177.622 177.584 0.197 0.000 1.220 117 A CA 0.243 52.381 52.037 0.168 0.000 0.900 117 A CB 0.050 19.085 19.000 0.059 0.000 0.937 117 A HN 0.681 nan 8.150 nan 0.000 0.487 118 Y N -0.238 120.070 120.300 0.013 0.000 2.552 118 Y HA 0.592 5.142 4.550 0.000 0.000 0.337 118 Y C -1.479 174.389 175.900 -0.054 0.000 1.094 118 Y CA -1.032 57.053 58.100 -0.025 0.000 1.028 118 Y CB 1.232 39.658 38.460 -0.056 0.000 1.321 118 Y HN -0.037 nan 8.280 nan 0.000 0.456 119 K N 6.630 126.462 120.400 -0.948 0.000 2.427 119 K HA 0.473 4.793 4.320 0.000 0.000 0.252 119 K C -2.824 173.098 176.600 -1.130 0.000 0.931 119 K CA -2.020 53.776 56.287 -0.819 0.000 0.793 119 K CB 2.422 34.699 32.500 -0.372 0.000 1.211 119 K HN 0.387 nan 8.250 nan 0.000 0.426 120 P HA 0.063 nan 4.420 nan 0.000 0.277 120 P C -0.797 176.393 177.300 -0.182 0.000 1.276 120 P CA -0.517 62.299 63.100 -0.473 0.000 0.788 120 P CB 0.339 31.777 31.700 -0.437 0.000 1.114 121 A N -0.383 122.405 122.820 -0.054 0.000 2.548 121 A HA 0.401 4.721 4.320 0.000 0.000 0.247 121 A C 1.367 178.972 177.584 0.035 0.000 1.067 121 A CA 0.792 52.825 52.037 -0.005 0.000 0.757 121 A CB -1.751 17.249 19.000 0.001 0.000 0.996 121 A HN 0.915 nan 8.150 nan 0.000 0.504 122 G N 0.772 109.551 108.800 -0.035 0.000 2.157 122 G HA2 -0.228 3.732 3.960 0.000 0.000 0.239 122 G HA3 -0.228 3.732 3.960 0.000 0.000 0.239 122 G C -0.105 174.617 174.900 -0.297 0.000 0.982 122 G CA 0.665 45.670 45.100 -0.158 0.000 0.650 122 G HN 0.859 nan 8.290 nan 0.000 0.527 123 Y N 0.000 120.294 120.300 -0.011 0.000 2.660 123 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 123 Y CA 0.000 58.151 58.100 0.085 0.000 1.940 123 Y CB 0.000 38.556 38.460 0.159 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758