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_F 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 2.421 122.258 119.800 0.060 0.000 2.245 2 Q HA 0.726 5.066 4.340 -0.000 0.000 0.256 2 Q C -1.320 174.746 176.000 0.109 0.000 0.942 2 Q CA -0.647 55.205 55.803 0.082 0.000 0.896 2 Q CB 2.288 31.089 28.738 0.104 0.000 1.272 2 Q HN 0.619 nan 8.270 nan 0.000 0.442 3 V N 3.657 123.631 119.914 0.100 0.000 2.407 3 V HA 0.158 4.278 4.120 -0.000 0.000 0.278 3 V C -0.454 175.746 176.094 0.177 0.000 1.037 3 V CA -0.710 61.662 62.300 0.119 0.000 0.900 3 V CB 0.927 32.789 31.823 0.065 0.000 0.983 3 V HN 0.782 nan 8.190 nan 0.000 0.459 4 W N 7.322 128.628 121.300 0.010 0.000 2.469 4 W HA 0.228 4.888 4.660 -0.000 0.000 0.321 4 W C -2.060 174.464 176.519 0.007 0.000 1.415 4 W CA -1.434 55.920 57.345 0.015 0.000 1.308 4 W CB 1.034 30.510 29.460 0.026 0.000 1.368 4 W HN 0.477 nan 8.180 nan 0.000 0.546 5 P HA -0.023 nan 4.420 nan 0.000 0.271 5 P C 0.186 177.306 177.300 -0.299 0.000 1.238 5 P CA 0.208 63.093 63.100 -0.358 0.000 0.794 5 P CB 1.052 32.483 31.700 -0.449 0.000 0.959 6 I N -1.027 119.436 120.570 -0.179 0.000 4.530 6 I HA 0.172 4.342 4.170 -0.000 0.000 0.318 6 I C 0.025 176.078 176.117 -0.107 0.000 1.257 6 I CA 0.360 61.600 61.300 -0.100 0.000 1.301 6 I CB 0.420 38.389 38.000 -0.052 0.000 1.297 6 I HN 0.109 nan 8.210 nan 0.000 0.451 7 L N 1.270 122.420 121.223 -0.122 0.000 2.295 7 L HA 0.379 4.719 4.340 -0.000 0.000 0.285 7 L C -0.216 176.583 176.870 -0.120 0.000 1.035 7 L CA -0.545 54.233 54.840 -0.103 0.000 0.806 7 L CB 0.920 42.929 42.059 -0.084 0.000 1.214 7 L HN 0.239 nan 8.230 nan 0.000 0.426 8 N N 2.932 121.568 118.700 -0.106 0.000 2.714 8 N HA -0.188 4.552 4.740 -0.000 0.000 0.253 8 N C -0.347 175.095 175.510 -0.114 0.000 1.024 8 N CA 0.087 53.078 53.050 -0.100 0.000 0.726 8 N CB -0.515 37.914 38.487 -0.097 0.000 0.908 8 N HN 0.460 nan 8.380 nan 0.000 0.542 9 L N -0.436 120.703 121.223 -0.140 0.000 3.255 9 L HA 0.181 4.521 4.340 -0.000 0.000 0.293 9 L C 0.196 176.971 176.870 -0.159 0.000 1.302 9 L CA -0.173 54.572 54.840 -0.159 0.000 0.977 9 L CB 0.185 42.106 42.059 -0.230 0.000 1.390 9 L HN 0.144 nan 8.230 nan 0.000 0.588 10 K N 1.602 121.883 120.400 -0.199 0.000 2.448 10 K HA 0.160 4.480 4.320 -0.000 0.000 0.278 10 K C 0.133 176.495 176.600 -0.395 0.000 1.009 10 K CA 0.109 56.160 56.287 -0.394 0.000 0.995 10 K CB 1.160 33.288 32.500 -0.620 0.000 0.917 10 K HN 0.044 nan 8.250 nan 0.000 0.481 11 K N 1.919 122.055 120.400 -0.440 0.000 2.352 11 K HA 0.349 4.669 4.320 -0.000 0.000 0.240 11 K C -0.190 176.149 176.600 -0.435 0.000 1.017 11 K CA -0.692 55.386 56.287 -0.349 0.000 0.851 11 K CB 1.058 33.462 32.500 -0.161 0.000 1.261 11 K HN 0.445 nan 8.250 nan 0.000 0.451 12 Y N 0.741 121.130 120.300 0.149 0.000 2.666 12 Y HA 0.124 4.674 4.550 -0.000 0.000 0.264 12 Y C 0.162 176.119 175.900 0.096 0.000 1.054 12 Y CA -0.408 57.776 58.100 0.139 0.000 1.121 12 Y CB 0.534 39.081 38.460 0.146 0.000 1.190 12 Y HN 0.563 nan 8.280 nan 0.000 0.587 13 E N -0.857 119.452 120.200 0.181 0.000 3.611 13 E HA -0.215 4.134 4.350 -0.000 0.000 0.238 13 E C -0.179 176.522 176.600 0.168 0.000 1.468 13 E CA 1.177 57.656 56.400 0.132 0.000 2.235 13 E CB -0.896 28.829 29.700 0.042 0.000 2.090 13 E HN 0.298 nan 8.360 nan 0.000 0.483 14 T N 1.860 116.484 114.554 0.116 0.000 2.866 14 T HA 0.225 4.575 4.350 -0.000 0.000 0.293 14 T C 1.488 176.276 174.700 0.146 0.000 1.005 14 T CA 1.278 63.446 62.100 0.112 0.000 1.162 14 T CB -0.243 68.672 68.868 0.078 0.000 0.968 14 T HN 0.438 nan 8.240 nan 0.000 0.530 15 L N 1.433 122.731 121.223 0.126 0.000 4.383 15 L HA -0.260 4.080 4.340 -0.000 0.000 0.402 15 L C 2.011 178.977 176.870 0.160 0.000 0.803 15 L CA 0.970 55.871 54.840 0.102 0.000 2.175 15 L CB -2.181 39.890 42.059 0.021 0.000 1.434 15 L HN 0.765 nan 8.230 nan 0.000 0.591 16 S N -1.400 114.437 115.700 0.229 0.000 2.522 16 S HA -0.002 4.468 4.470 -0.000 0.000 0.227 16 S C 1.220 175.885 174.600 0.108 0.000 0.986 16 S CA 0.802 59.130 58.200 0.213 0.000 0.929 16 S CB -0.295 63.082 63.200 0.294 0.000 0.769 16 S HN 0.561 nan 8.310 nan 0.000 0.529 17 Y N 1.619 121.992 120.300 0.122 0.000 2.490 17 Y HA 0.460 5.009 4.550 -0.000 0.000 0.281 17 Y C 0.842 176.801 175.900 0.097 0.000 1.174 17 Y CA -0.397 57.775 58.100 0.120 0.000 1.295 17 Y CB -0.194 38.310 38.460 0.073 0.000 1.062 17 Y HN 0.236 nan 8.280 nan 0.000 0.522 18 L N 0.331 121.659 121.223 0.175 0.000 2.400 18 L HA 0.393 4.732 4.340 -0.000 0.000 0.264 18 L C -1.899 175.023 176.870 0.086 0.000 1.061 18 L CA -2.354 52.553 54.840 0.111 0.000 0.799 18 L CB 0.199 42.299 42.059 0.068 0.000 1.240 18 L HN -0.121 nan 8.230 nan 0.000 0.461 19 P HA 0.122 nan 4.420 nan 0.000 0.268 19 P C -2.498 174.827 177.300 0.043 0.000 1.208 19 P CA -0.846 62.284 63.100 0.050 0.000 0.777 19 P CB -0.561 31.163 31.700 0.039 0.000 0.875 20 P HA 0.011 nan 4.420 nan 0.000 0.261 20 P C -0.289 177.029 177.300 0.029 0.000 1.183 20 P CA 0.310 63.432 63.100 0.037 0.000 0.761 20 P CB 0.087 31.806 31.700 0.031 0.000 0.785 21 L N 2.696 123.937 121.223 0.030 0.000 2.559 21 L HA 0.027 4.367 4.340 -0.000 0.000 0.274 21 L C 1.551 178.436 176.870 0.026 0.000 1.205 21 L CA 0.015 54.864 54.840 0.016 0.000 0.907 21 L CB -0.577 41.490 42.059 0.014 0.000 1.153 21 L HN 0.488 nan 8.230 nan 0.000 0.490 22 T N -1.465 113.099 114.554 0.016 0.000 2.766 22 T HA 0.063 4.413 4.350 -0.000 0.000 0.295 22 T C 1.458 176.174 174.700 0.027 0.000 1.024 22 T CA -0.169 61.943 62.100 0.021 0.000 1.018 22 T CB 0.934 69.810 68.868 0.014 0.000 1.002 22 T HN 0.774 nan 8.240 nan 0.000 0.532 23 T N -1.271 113.300 114.554 0.030 0.000 2.788 23 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 23 T C 1.443 176.161 174.700 0.031 0.000 1.044 23 T CA 1.386 63.507 62.100 0.035 0.000 1.139 23 T CB -0.635 68.252 68.868 0.032 0.000 0.867 23 T HN 0.643 nan 8.240 nan 0.000 0.454 24 D N 1.517 121.929 120.400 0.021 0.000 2.144 24 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 24 D C 2.428 178.734 176.300 0.009 0.000 0.984 24 D CA 1.153 55.163 54.000 0.016 0.000 0.834 24 D CB -0.187 40.620 40.800 0.011 0.000 0.955 24 D HN 0.592 nan 8.370 nan 0.000 0.465 25 Q N 0.304 120.104 119.800 -0.000 0.000 2.119 25 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 25 Q C 2.439 178.419 176.000 -0.035 0.000 0.972 25 Q CA 0.384 56.172 55.803 -0.025 0.000 0.847 25 Q CB 0.040 28.757 28.738 -0.035 0.000 0.903 25 Q HN 0.282 nan 8.270 nan 0.000 0.433 26 L N 0.466 121.690 121.223 0.002 0.000 1.989 26 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 26 L C 2.335 179.252 176.870 0.077 0.000 1.071 26 L CA 1.451 56.321 54.840 0.049 0.000 0.749 26 L CB -0.563 41.561 42.059 0.108 0.000 0.890 26 L HN 0.258 nan 8.230 nan 0.000 0.431 27 A N 0.166 123.025 122.820 0.065 0.000 1.903 27 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 27 A C 2.238 179.861 177.584 0.065 0.000 1.191 27 A CA 2.137 54.214 52.037 0.067 0.000 0.638 27 A CB -0.655 18.373 19.000 0.048 0.000 0.823 27 A HN 0.509 nan 8.150 nan 0.000 0.451 28 R N -1.204 119.318 120.500 0.037 0.000 2.115 28 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 28 R C 2.314 178.649 176.300 0.058 0.000 1.111 28 R CA 1.137 57.260 56.100 0.037 0.000 0.976 28 R CB -0.226 30.076 30.300 0.003 0.000 0.870 28 R HN 0.547 nan 8.270 nan 0.000 0.445 29 Q N 0.321 120.130 119.800 0.014 0.000 2.079 29 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 29 Q C 2.332 178.479 176.000 0.245 0.000 0.974 29 Q CA 1.213 57.038 55.803 0.037 0.000 0.840 29 Q CB -0.372 28.166 28.738 -0.334 0.000 0.898 29 Q HN 0.190 nan 8.270 nan 0.000 0.430 30 V N 2.061 122.116 119.914 0.236 0.000 2.343 30 V HA -0.244 3.875 4.120 -0.000 0.000 0.247 30 V C 1.797 177.988 176.094 0.163 0.000 1.051 30 V CA 2.013 64.448 62.300 0.225 0.000 1.036 30 V CB -0.635 31.296 31.823 0.180 0.000 0.654 30 V HN 0.249 nan 8.190 nan 0.000 0.451 31 D N -0.784 119.695 120.400 0.133 0.000 2.123 31 D HA -0.226 4.414 4.640 -0.000 0.000 0.196 31 D C 1.960 178.326 176.300 0.110 0.000 0.992 31 D CA 1.813 55.872 54.000 0.098 0.000 0.833 31 D CB -0.356 40.492 40.800 0.080 0.000 0.954 31 D HN 0.619 nan 8.370 nan 0.000 0.455 32 Y N 1.709 122.031 120.300 0.037 0.000 2.181 32 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 32 Y C 2.076 177.999 175.900 0.038 0.000 1.146 32 Y CA 1.034 59.151 58.100 0.027 0.000 1.164 32 Y CB -0.369 38.123 38.460 0.053 0.000 0.982 32 Y HN -0.032 nan 8.280 nan 0.000 0.515 33 L N 0.510 121.762 121.223 0.048 0.000 2.017 33 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 33 L C 1.997 178.824 176.870 -0.071 0.000 1.073 33 L CA 1.845 56.725 54.840 0.067 0.000 0.745 33 L CB -1.380 40.849 42.059 0.283 0.000 0.894 33 L HN 0.369 nan 8.230 nan 0.000 0.432 34 L N 0.108 121.317 121.223 -0.023 0.000 2.046 34 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 34 L C 2.358 179.140 176.870 -0.147 0.000 1.077 34 L CA 1.262 56.072 54.840 -0.049 0.000 0.747 34 L CB -0.882 41.180 42.059 0.006 0.000 0.896 34 L HN 0.375 nan 8.230 nan 0.000 0.432 35 N N 0.157 118.753 118.700 -0.172 0.000 2.289 35 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 35 N C 1.266 176.557 175.510 -0.365 0.000 1.016 35 N CA 0.958 53.886 53.050 -0.202 0.000 0.872 35 N CB -0.396 38.015 38.487 -0.127 0.000 0.973 35 N HN 0.407 nan 8.380 nan 0.000 0.433 36 N N 1.113 119.416 118.700 -0.661 0.000 2.398 36 N HA 0.031 4.771 4.740 -0.000 0.000 0.188 36 N C -0.372 174.594 175.510 -0.906 0.000 1.122 36 N CA 0.148 52.587 53.050 -1.019 0.000 0.866 36 N CB 0.341 37.564 38.487 -2.105 0.000 0.970 36 N HN 0.209 nan 8.380 nan 0.000 0.462 37 K N -0.049 120.057 120.400 -0.489 0.000 3.117 37 K HA -0.136 4.184 4.320 -0.000 0.000 0.269 37 K C -0.877 175.661 176.600 -0.104 0.000 1.098 37 K CA 0.486 56.634 56.287 -0.231 0.000 0.785 37 K CB -1.095 31.309 32.500 -0.158 0.000 1.242 37 K HN 0.247 nan 8.250 nan 0.000 0.491 38 W N 0.260 121.553 121.300 -0.012 0.000 2.436 38 W HA 0.387 5.047 4.660 -0.000 0.000 0.347 38 W C 0.632 177.180 176.519 0.048 0.000 1.136 38 W CA -0.988 56.371 57.345 0.023 0.000 1.286 38 W CB 0.581 30.033 29.460 -0.014 0.000 1.253 38 W HN -0.241 nan 8.180 nan 0.000 0.617 39 V N 4.849 124.968 119.914 0.342 0.000 2.408 39 V HA 0.141 4.261 4.120 -0.000 0.000 0.267 39 V C -1.720 174.481 176.094 0.179 0.000 1.047 39 V CA -1.786 60.638 62.300 0.206 0.000 0.937 39 V CB 0.606 32.517 31.823 0.148 0.000 0.999 39 V HN 0.195 nan 8.190 nan 0.000 0.472 40 P HA 0.267 nan 4.420 nan 0.000 0.275 40 P C -0.623 176.706 177.300 0.049 0.000 1.227 40 P CA -0.225 62.913 63.100 0.063 0.000 0.781 40 P CB 1.147 32.886 31.700 0.066 0.000 0.906 41 C N 3.814 123.132 119.300 0.030 0.000 2.985 41 C HA 0.617 5.077 4.460 -0.000 0.000 0.314 41 C C -1.187 173.838 174.990 0.059 0.000 1.215 41 C CA -0.520 58.548 59.018 0.083 0.000 1.414 41 C CB 0.661 28.521 27.740 0.201 0.000 1.842 41 C HN 0.418 nan 8.230 nan 0.000 0.477 42 L N 3.858 125.171 121.223 0.150 0.000 2.334 42 L HA 0.675 5.015 4.340 -0.000 0.000 0.275 42 L C 0.067 177.092 176.870 0.257 0.000 1.036 42 L CA 0.438 55.371 54.840 0.154 0.000 0.807 42 L CB 1.409 43.556 42.059 0.146 0.000 1.231 42 L HN 0.664 nan 8.230 nan 0.000 0.438 43 E N 2.093 122.438 120.200 0.241 0.000 2.314 43 E HA 0.608 4.958 4.350 -0.000 0.000 0.272 43 E C -1.566 175.306 176.600 0.453 0.000 0.884 43 E CA -0.604 55.977 56.400 0.303 0.000 0.753 43 E CB 2.633 32.461 29.700 0.214 0.000 1.213 43 E HN 0.363 nan 8.360 nan 0.000 0.432 44 F N -0.064 120.023 119.950 0.229 0.000 2.629 44 F HA 0.832 5.359 4.527 -0.000 0.000 0.316 44 F C -1.025 174.622 175.800 -0.255 0.000 1.081 44 F CA -1.022 56.978 58.000 0.000 0.000 0.954 44 F CB 1.834 40.729 39.000 -0.175 0.000 1.337 44 F HN 0.289 nan 8.300 nan 0.000 0.474 45 E N -0.081 119.859 120.200 -0.434 0.000 2.343 45 E HA 0.342 4.692 4.350 -0.000 0.000 0.286 45 E C -0.671 175.727 176.600 -0.336 0.000 0.915 45 E CA -0.071 55.920 56.400 -0.680 0.000 0.784 45 E CB 1.721 30.435 29.700 -1.643 0.000 1.251 45 E HN 0.791 nan 8.360 nan 0.000 0.407 46 T N 0.545 114.999 114.554 -0.167 0.000 3.000 46 T HA 0.189 4.539 4.350 -0.000 0.000 0.248 46 T C 0.661 175.308 174.700 -0.088 0.000 1.034 46 T CA 0.397 62.458 62.100 -0.064 0.000 1.060 46 T CB 0.093 68.988 68.868 0.045 0.000 0.983 46 T HN 0.267 nan 8.240 nan 0.000 0.482 47 D N 0.986 121.307 120.400 -0.133 0.000 2.566 47 D HA 0.139 4.779 4.640 -0.000 0.000 0.253 47 D C 0.038 176.122 176.300 -0.360 0.000 0.992 47 D CA 0.774 54.647 54.000 -0.211 0.000 0.940 47 D CB 0.068 40.759 40.800 -0.182 0.000 1.095 47 D HN 0.487 nan 8.370 nan 0.000 0.480 48 H N -0.427 118.590 119.070 -0.087 0.000 2.539 48 H HA 0.415 4.971 4.556 -0.000 0.000 0.247 48 H C 1.237 176.475 175.328 -0.150 0.000 1.363 48 H CA -0.303 55.705 56.048 -0.067 0.000 1.371 48 H CB 1.260 31.054 29.762 0.053 0.000 1.438 48 H HN 0.027 nan 8.280 nan 0.000 0.523 49 G N 1.895 110.538 108.800 -0.260 0.000 2.448 49 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 49 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 49 G C 0.066 174.366 174.900 -1.000 0.000 1.127 49 G CA 0.664 45.252 45.100 -0.852 0.000 0.766 49 G HN 0.272 nan 8.290 nan 0.000 0.552 50 F N -2.067 117.928 119.950 0.075 0.000 2.618 50 F HA 0.610 5.137 4.527 -0.000 0.000 0.332 50 F C 0.204 176.149 175.800 0.241 0.000 1.061 50 F CA -1.316 56.748 58.000 0.108 0.000 0.974 50 F CB 1.456 40.476 39.000 0.033 0.000 1.310 50 F HN -0.218 nan 8.300 nan 0.000 0.491 51 V N 1.703 121.832 119.914 0.359 0.000 2.881 51 V HA 0.320 4.440 4.120 -0.000 0.000 0.303 51 V C -0.941 175.369 176.094 0.360 0.000 1.070 51 V CA 0.040 62.495 62.300 0.258 0.000 1.074 51 V CB 1.016 32.865 31.823 0.044 0.000 1.012 51 V HN 0.706 nan 8.190 nan 0.000 0.482 52 Y N 2.882 123.260 120.300 0.130 0.000 2.764 52 Y HA 0.730 5.279 4.550 -0.000 0.000 0.331 52 Y C -0.682 175.301 175.900 0.139 0.000 1.280 52 Y CA -1.844 56.326 58.100 0.116 0.000 1.065 52 Y CB 1.433 39.926 38.460 0.056 0.000 1.319 52 Y HN 0.355 nan 8.280 nan 0.000 0.453 53 R N 1.237 121.842 120.500 0.175 0.000 2.547 53 R HA 0.212 4.552 4.340 -0.000 0.000 0.280 53 R C 0.057 176.410 176.300 0.088 0.000 1.630 53 R CA -0.278 55.875 56.100 0.088 0.000 1.470 53 R CB 1.305 31.658 30.300 0.088 0.000 1.178 53 R HN 0.970 nan 8.270 nan 0.000 0.591 54 E N 0.416 120.638 120.200 0.036 0.000 2.057 54 E HA -0.064 4.285 4.350 -0.000 0.000 0.190 54 E C 0.526 176.968 176.600 -0.263 0.000 0.969 54 E CA 0.966 57.292 56.400 -0.122 0.000 0.812 54 E CB 0.305 29.877 29.700 -0.213 0.000 0.777 54 E HN 0.602 nan 8.360 nan 0.000 0.455 55 H N -1.458 117.681 119.070 0.115 0.000 2.563 55 H HA 0.285 4.841 4.556 -0.000 0.000 0.264 55 H C 0.272 175.563 175.328 -0.063 0.000 0.957 55 H CA 0.711 56.785 56.048 0.043 0.000 1.173 55 H CB 0.486 30.292 29.762 0.074 0.000 1.420 55 H HN 0.073 nan 8.280 nan 0.000 0.551 56 H N -1.134 117.781 119.070 -0.258 0.000 2.950 56 H HA 0.191 4.747 4.556 -0.000 0.000 0.307 56 H C -0.603 174.572 175.328 -0.256 0.000 1.403 56 H CA -0.543 55.227 56.048 -0.463 0.000 1.145 56 H CB 1.432 30.528 29.762 -1.109 0.000 1.844 56 H HN 0.078 nan 8.280 nan 0.000 0.515 57 N N 0.406 118.810 118.700 -0.493 0.000 2.081 57 N HA -0.000 4.740 4.740 -0.000 0.000 0.230 57 N C -0.306 175.071 175.510 -0.221 0.000 1.351 57 N CA 0.189 53.082 53.050 -0.261 0.000 0.840 57 N CB 1.220 39.567 38.487 -0.233 0.000 1.189 57 N HN 0.503 nan 8.380 nan 0.000 0.503 58 S N 1.262 116.839 115.700 -0.204 0.000 2.600 58 S HA 0.422 4.891 4.470 -0.000 0.000 0.265 58 S C -2.639 171.946 174.600 -0.026 0.000 1.325 58 S CA -0.861 57.299 58.200 -0.068 0.000 1.002 58 S CB 0.521 63.759 63.200 0.063 0.000 0.921 58 S HN -0.085 nan 8.310 nan 0.000 0.554 59 P HA 0.208 nan 4.420 nan 0.000 0.258 59 P C 0.996 178.294 177.300 -0.002 0.000 1.172 59 P CA 1.547 64.638 63.100 -0.016 0.000 0.762 59 P CB -0.236 31.470 31.700 0.009 0.000 0.764 60 G N 1.926 110.700 108.800 -0.042 0.000 2.179 60 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 60 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 60 G C -0.248 174.625 174.900 -0.046 0.000 0.977 60 G CA -0.222 44.894 45.100 0.026 0.000 0.641 60 G HN 0.582 nan 8.290 nan 0.000 0.533 61 Y N 0.940 121.064 120.300 -0.293 0.000 2.326 61 Y HA 0.663 5.213 4.550 -0.000 0.000 0.337 61 Y C -0.373 175.206 175.900 -0.535 0.000 1.023 61 Y CA -1.342 56.618 58.100 -0.234 0.000 1.143 61 Y CB 0.610 39.036 38.460 -0.057 0.000 1.183 61 Y HN 0.161 nan 8.280 nan 0.000 0.485 62 Y N 3.615 123.582 120.300 -0.555 0.000 2.492 62 Y HA 0.311 4.861 4.550 -0.000 0.000 0.346 62 Y C -0.309 175.219 175.900 -0.621 0.000 0.997 62 Y CA -1.367 56.507 58.100 -0.376 0.000 1.025 62 Y CB 1.412 39.735 38.460 -0.228 0.000 1.263 62 Y HN 0.531 nan 8.280 nan 0.000 0.454 63 D N 0.590 120.771 120.400 -0.365 0.000 2.329 63 D HA 0.388 5.028 4.640 -0.000 0.000 0.246 63 D C 1.033 177.007 176.300 -0.544 0.000 1.111 63 D CA 1.094 54.761 54.000 -0.556 0.000 0.941 63 D CB 1.552 41.792 40.800 -0.934 0.000 1.169 63 D HN 0.903 nan 8.370 nan 0.000 0.441 64 G N 0.840 109.487 108.800 -0.254 0.000 2.175 64 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.244 64 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.244 64 G C 1.170 176.139 174.900 0.116 0.000 0.982 64 G CA 0.337 45.511 45.100 0.124 0.000 0.641 64 G HN 0.491 nan 8.290 nan 0.000 0.527 65 R N -0.956 119.498 120.500 -0.078 0.000 2.062 65 R HA 0.110 4.450 4.340 -0.000 0.000 0.229 65 R C 0.582 176.761 176.300 -0.201 0.000 1.128 65 R CA 0.908 56.878 56.100 -0.217 0.000 0.960 65 R CB -0.113 29.959 30.300 -0.381 0.000 0.855 65 R HN 0.403 nan 8.270 nan 0.000 0.432 66 Y N 0.014 120.323 120.300 0.015 0.000 2.465 66 Y HA -0.067 4.483 4.550 -0.000 0.000 0.331 66 Y C 0.398 176.449 175.900 0.251 0.000 1.102 66 Y CA -0.366 57.768 58.100 0.057 0.000 1.358 66 Y CB 0.182 38.663 38.460 0.034 0.000 1.213 66 Y HN 0.002 nan 8.280 nan 0.000 0.525 67 W N 0.591 121.931 121.300 0.066 0.000 2.615 67 W HA 0.485 5.145 4.660 -0.000 0.000 0.423 67 W C 0.084 176.511 176.519 -0.155 0.000 1.666 67 W CA -1.307 55.998 57.345 -0.067 0.000 1.717 67 W CB 0.276 29.672 29.460 -0.107 0.000 1.696 67 W HN 0.259 nan 8.180 nan 0.000 0.701 68 T N 1.086 115.523 114.554 -0.195 0.000 2.824 68 T HA 0.478 4.827 4.350 -0.000 0.000 0.280 68 T C -0.286 174.214 174.700 -0.333 0.000 0.995 68 T CA -0.760 61.117 62.100 -0.371 0.000 1.009 68 T CB 0.422 68.974 68.868 -0.527 0.000 0.955 68 T HN 0.376 nan 8.240 nan 0.000 0.452 69 M N 6.122 125.694 119.600 -0.046 0.000 2.246 69 M HA 0.203 4.683 4.480 -0.000 0.000 0.350 69 M C -0.245 176.248 176.300 0.322 0.000 1.406 69 M CA -0.533 54.846 55.300 0.132 0.000 1.089 69 M CB 0.311 32.975 32.600 0.107 0.000 1.782 69 M HN 0.771 nan 8.290 nan 0.000 0.457 70 W N 9.101 130.570 121.300 0.281 0.000 2.437 70 W HA 0.162 4.821 4.660 -0.000 0.000 0.312 70 W C -0.065 176.553 176.519 0.165 0.000 1.242 70 W CA -0.132 57.398 57.345 0.307 0.000 1.340 70 W CB 0.342 29.960 29.460 0.264 0.000 1.327 70 W HN 0.918 nan 8.180 nan 0.000 0.476 71 K N 2.030 122.251 120.400 -0.297 0.000 1.751 71 K HA -0.307 4.013 4.320 -0.000 0.000 0.134 71 K C -0.338 176.233 176.600 -0.048 0.000 1.167 71 K CA 1.406 57.537 56.287 -0.260 0.000 0.330 71 K CB -1.387 30.886 32.500 -0.378 0.000 0.663 71 K HN 0.524 nan 8.250 nan 0.000 0.817 72 L N 1.254 122.472 121.223 -0.008 0.000 2.327 72 L HA 0.465 4.805 4.340 -0.000 0.000 0.258 72 L C -2.442 174.421 176.870 -0.011 0.000 1.024 72 L CA -2.396 52.462 54.840 0.030 0.000 0.825 72 L CB 1.843 43.948 42.059 0.076 0.000 1.386 72 L HN 0.361 nan 8.230 nan 0.000 0.417 73 P HA 0.012 nan 4.420 nan 0.000 0.263 73 P C -0.627 176.378 177.300 -0.491 0.000 1.175 73 P CA 0.388 63.277 63.100 -0.353 0.000 0.761 73 P CB 0.240 31.500 31.700 -0.734 0.000 0.794 74 M N 3.044 122.484 119.600 -0.267 0.000 3.586 74 M HA 0.192 4.672 4.480 -0.000 0.000 0.225 74 M C -0.329 175.916 176.300 -0.092 0.000 1.428 74 M CA -0.181 55.055 55.300 -0.107 0.000 1.613 74 M CB -0.956 31.647 32.600 0.004 0.000 1.063 74 M HN 0.160 nan 8.290 nan 0.000 0.593 75 F N 0.830 120.821 119.950 0.068 0.000 2.607 75 F HA 0.227 4.754 4.527 -0.000 0.000 0.374 75 F C 1.684 177.513 175.800 0.047 0.000 1.104 75 F CA 1.090 59.123 58.000 0.055 0.000 1.296 75 F CB -0.046 38.971 39.000 0.028 0.000 1.085 75 F HN 0.764 nan 8.300 nan 0.000 0.584 76 G N 0.990 109.925 108.800 0.225 0.000 2.175 76 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.265 76 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.265 76 G C 0.322 175.277 174.900 0.093 0.000 0.979 76 G CA -0.090 45.090 45.100 0.132 0.000 0.663 76 G HN 0.964 nan 8.290 nan 0.000 0.533 77 C N 1.686 121.037 119.300 0.085 0.000 2.648 77 C HA 0.592 5.052 4.460 -0.000 0.000 0.419 77 C C 1.967 176.988 174.990 0.052 0.000 1.352 77 C CA 1.362 60.418 59.018 0.064 0.000 1.816 77 C CB 0.024 27.800 27.740 0.059 0.000 2.598 77 C HN 0.949 nan 8.230 nan 0.000 0.598 78 T N -0.263 114.316 114.554 0.042 0.000 3.087 78 T HA 0.204 4.554 4.350 -0.000 0.000 0.283 78 T C -0.458 174.259 174.700 0.029 0.000 0.956 78 T CA -0.064 62.053 62.100 0.029 0.000 0.894 78 T CB -0.117 68.764 68.868 0.022 0.000 1.160 78 T HN 0.709 nan 8.240 nan 0.000 0.532 79 D N 2.264 122.686 120.400 0.037 0.000 2.481 79 D HA 0.391 5.030 4.640 -0.000 0.000 0.246 79 D C -1.751 174.575 176.300 0.044 0.000 1.109 79 D CA -2.549 51.472 54.000 0.037 0.000 0.845 79 D CB 2.533 43.353 40.800 0.035 0.000 1.160 79 D HN -0.123 nan 8.370 nan 0.000 0.534 80 P HA -0.104 nan 4.420 nan 0.000 0.220 80 P C 1.070 178.402 177.300 0.053 0.000 1.148 80 P CA 0.712 63.846 63.100 0.056 0.000 0.803 80 P CB 0.227 31.961 31.700 0.057 0.000 0.782 81 A N 0.226 123.073 122.820 0.044 0.000 1.972 81 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 81 A C 2.356 179.967 177.584 0.044 0.000 1.169 81 A CA 1.497 53.558 52.037 0.040 0.000 0.635 81 A CB -1.230 17.790 19.000 0.033 0.000 0.810 81 A HN 0.210 nan 8.150 nan 0.000 0.446 82 Q N -0.450 119.379 119.800 0.049 0.000 2.020 82 Q HA -0.137 4.202 4.340 -0.000 0.000 0.202 82 Q C 2.158 178.197 176.000 0.065 0.000 0.982 82 Q CA 1.839 57.676 55.803 0.057 0.000 0.838 82 Q CB -0.473 28.300 28.738 0.059 0.000 0.899 82 Q HN 0.495 nan 8.270 nan 0.000 0.423 83 V N 1.329 121.281 119.914 0.064 0.000 2.287 83 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 83 V C 2.231 178.354 176.094 0.048 0.000 1.053 83 V CA 1.754 64.093 62.300 0.065 0.000 1.027 83 V CB -0.664 31.202 31.823 0.071 0.000 0.646 83 V HN 0.349 nan 8.190 nan 0.000 0.447 84 L N 0.014 121.265 121.223 0.046 0.000 2.131 84 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 84 L C 2.523 179.398 176.870 0.009 0.000 1.092 84 L CA 1.468 56.326 54.840 0.031 0.000 0.759 84 L CB -0.743 41.340 42.059 0.039 0.000 0.903 84 L HN 0.426 nan 8.230 nan 0.000 0.435 85 N N -0.087 118.627 118.700 0.024 0.000 2.142 85 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 85 N C 1.744 177.269 175.510 0.025 0.000 1.023 85 N CA 1.127 54.191 53.050 0.023 0.000 0.852 85 N CB 0.160 38.673 38.487 0.042 0.000 0.998 85 N HN 0.299 nan 8.380 nan 0.000 0.424 86 E N 1.162 121.398 120.200 0.059 0.000 2.110 86 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 86 E C 2.026 178.544 176.600 -0.137 0.000 0.988 86 E CA 0.364 56.824 56.400 0.100 0.000 0.804 86 E CB -0.477 29.362 29.700 0.232 0.000 0.745 86 E HN 0.286 nan 8.360 nan 0.000 0.458 87 L N 1.892 123.034 121.223 -0.134 0.000 2.012 87 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 87 L C 1.959 178.671 176.870 -0.263 0.000 1.073 87 L CA 1.848 56.559 54.840 -0.216 0.000 0.748 87 L CB -0.412 41.585 42.059 -0.103 0.000 0.891 87 L HN -0.069 nan 8.230 nan 0.000 0.431 88 E N -0.139 119.959 120.200 -0.170 0.000 2.110 88 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 88 E C 2.144 178.620 176.600 -0.207 0.000 0.988 88 E CA 1.398 57.695 56.400 -0.171 0.000 0.804 88 E CB -0.200 29.447 29.700 -0.090 0.000 0.745 88 E HN 0.676 nan 8.360 nan 0.000 0.458 89 E N -0.020 120.076 120.200 -0.173 0.000 2.047 89 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 89 E C 2.208 178.557 176.600 -0.418 0.000 0.987 89 E CA 0.907 57.237 56.400 -0.116 0.000 0.799 89 E CB -0.087 29.714 29.700 0.168 0.000 0.752 89 E HN 0.213 nan 8.360 nan 0.000 0.449 90 C N 1.091 119.806 119.300 -0.975 0.000 2.413 90 C HA -0.137 4.322 4.460 -0.000 0.000 0.276 90 C C 2.482 177.062 174.990 -0.684 0.000 1.236 90 C CA 1.164 59.333 59.018 -1.415 0.000 1.735 90 C CB -0.641 26.179 27.740 -1.533 0.000 2.031 90 C HN 0.345 nan 8.230 nan 0.000 0.474 91 K N 0.319 120.374 120.400 -0.574 0.000 2.063 91 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 91 K C 2.287 178.642 176.600 -0.408 0.000 1.048 91 K CA 1.726 57.657 56.287 -0.594 0.000 0.928 91 K CB -0.264 31.839 32.500 -0.662 0.000 0.713 91 K HN 0.534 nan 8.250 nan 0.000 0.442 92 K N 1.126 121.343 120.400 -0.305 0.000 2.097 92 K HA -0.213 4.107 4.320 -0.000 0.000 0.205 92 K C 2.015 178.496 176.600 -0.199 0.000 1.050 92 K CA 1.646 57.811 56.287 -0.204 0.000 0.938 92 K CB 0.125 32.541 32.500 -0.140 0.000 0.718 92 K HN 0.097 nan 8.250 nan 0.000 0.442 93 E N -1.017 119.048 120.200 -0.224 0.000 2.170 93 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 93 E C -0.357 175.923 176.600 -0.533 0.000 0.981 93 E CA 0.673 56.894 56.400 -0.299 0.000 0.830 93 E CB 0.274 29.889 29.700 -0.142 0.000 0.775 93 E HN 0.265 nan 8.360 nan 0.000 0.470 94 Y N 0.041 120.180 120.300 -0.268 0.000 2.658 94 Y HA 0.283 4.833 4.550 -0.000 0.000 0.362 94 Y C -1.999 173.782 175.900 -0.199 0.000 1.017 94 Y CA -2.091 55.870 58.100 -0.232 0.000 1.134 94 Y CB 1.558 39.818 38.460 -0.333 0.000 1.144 94 Y HN 0.128 nan 8.280 nan 0.000 0.655 95 P HA -0.111 nan 4.420 nan 0.000 0.226 95 P C 0.570 177.939 177.300 0.116 0.000 1.153 95 P CA 1.233 64.324 63.100 -0.014 0.000 0.777 95 P CB 0.422 32.100 31.700 -0.038 0.000 0.794 96 N N -0.350 118.388 118.700 0.063 0.000 2.322 96 N HA 0.127 4.867 4.740 -0.000 0.000 0.194 96 N C 0.344 175.827 175.510 -0.046 0.000 1.126 96 N CA -0.197 52.861 53.050 0.014 0.000 0.845 96 N CB -0.017 38.483 38.487 0.022 0.000 0.976 96 N HN -0.035 nan 8.380 nan 0.000 0.475 97 A N 0.348 123.178 122.820 0.017 0.000 2.294 97 A HA 0.654 4.974 4.320 -0.000 0.000 0.330 97 A C -0.779 176.698 177.584 -0.178 0.000 1.133 97 A CA -0.663 51.340 52.037 -0.056 0.000 0.836 97 A CB 0.459 19.497 19.000 0.063 0.000 1.190 97 A HN 0.115 nan 8.150 nan 0.000 0.492 98 F N 0.369 120.189 119.950 -0.217 0.000 2.412 98 F HA 0.478 5.005 4.527 -0.000 0.000 0.348 98 F C 0.277 176.067 175.800 -0.017 0.000 1.102 98 F CA 0.394 58.276 58.000 -0.196 0.000 1.196 98 F CB 0.805 39.572 39.000 -0.387 0.000 1.144 98 F HN 0.223 nan 8.300 nan 0.000 0.541 99 I N 4.307 125.076 120.570 0.332 0.000 2.466 99 I HA 0.445 4.614 4.170 -0.000 0.000 0.289 99 I C -0.533 175.746 176.117 0.270 0.000 1.026 99 I CA -0.850 60.633 61.300 0.306 0.000 1.078 99 I CB 1.792 39.878 38.000 0.143 0.000 1.249 99 I HN 0.603 nan 8.210 nan 0.000 0.429 100 R N 6.290 126.943 120.500 0.253 0.000 2.778 100 R HA 0.798 5.137 4.340 -0.000 0.000 0.277 100 R C -1.404 174.797 176.300 -0.166 0.000 0.977 100 R CA -0.838 55.248 56.100 -0.023 0.000 0.950 100 R CB 2.086 32.308 30.300 -0.130 0.000 1.165 100 R HN 0.478 nan 8.270 nan 0.000 0.474 101 I N 3.786 124.089 120.570 -0.445 0.000 2.354 101 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 101 I C 0.235 176.092 176.117 -0.432 0.000 0.989 101 I CA -1.030 59.998 61.300 -0.453 0.000 1.188 101 I CB 1.545 39.161 38.000 -0.639 0.000 1.342 101 I HN 0.609 nan 8.210 nan 0.000 0.457 102 I N 2.213 122.612 120.570 -0.285 0.000 2.957 102 I HA 0.960 5.130 4.170 -0.000 0.000 0.310 102 I C -0.228 175.723 176.117 -0.276 0.000 1.063 102 I CA -0.797 60.310 61.300 -0.321 0.000 1.033 102 I CB 2.311 40.041 38.000 -0.450 0.000 1.230 102 I HN 0.547 nan 8.210 nan 0.000 0.447 103 G N 2.875 111.486 108.800 -0.314 0.000 2.723 103 G HA2 0.645 4.604 3.960 -0.000 0.000 0.295 103 G HA3 0.645 4.604 3.960 -0.000 0.000 0.295 103 G C -1.535 173.176 174.900 -0.316 0.000 1.464 103 G CA -0.383 44.622 45.100 -0.159 0.000 1.012 103 G HN 0.436 nan 8.290 nan 0.000 0.522 104 F N 1.414 121.339 119.950 -0.042 0.000 2.385 104 F HA 0.361 4.888 4.527 -0.000 0.000 0.336 104 F C 0.430 176.209 175.800 -0.036 0.000 1.100 104 F CA -0.702 57.253 58.000 -0.075 0.000 1.116 104 F CB 2.006 41.005 39.000 -0.002 0.000 1.166 104 F HN 0.278 nan 8.300 nan 0.000 0.511 105 D N 1.213 121.642 120.400 0.048 0.000 2.373 105 D HA 0.103 4.743 4.640 -0.000 0.000 0.227 105 D C 0.806 177.213 176.300 0.178 0.000 1.091 105 D CA -0.119 53.981 54.000 0.167 0.000 0.840 105 D CB 1.421 42.238 40.800 0.028 0.000 1.060 105 D HN 0.549 nan 8.370 nan 0.000 0.502 106 S N 3.459 119.280 115.700 0.201 0.000 2.453 106 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 106 S C 1.325 175.984 174.600 0.098 0.000 1.005 106 S CA 0.288 58.569 58.200 0.134 0.000 0.949 106 S CB 0.018 63.297 63.200 0.131 0.000 0.774 106 S HN 0.411 nan 8.310 nan 0.000 0.510 107 N N 2.092 120.858 118.700 0.110 0.000 2.216 107 N HA 0.045 4.785 4.740 -0.000 0.000 0.183 107 N C 1.781 177.333 175.510 0.069 0.000 1.017 107 N CA 1.069 54.169 53.050 0.083 0.000 0.861 107 N CB -0.237 38.306 38.487 0.093 0.000 0.986 107 N HN 0.550 nan 8.380 nan 0.000 0.428 108 R N 0.555 121.100 120.500 0.076 0.000 2.223 108 R HA 0.137 4.476 4.340 -0.000 0.000 0.198 108 R C -0.136 176.190 176.300 0.044 0.000 0.984 108 R CA -0.077 56.054 56.100 0.051 0.000 1.018 108 R CB 0.311 30.636 30.300 0.041 0.000 0.945 108 R HN 0.183 nan 8.270 nan 0.000 0.479 109 E N 0.773 121.010 120.200 0.062 0.000 2.246 109 E HA -0.174 4.176 4.350 -0.000 0.000 0.211 109 E C -1.647 174.994 176.600 0.068 0.000 1.278 109 E CA 0.051 56.495 56.400 0.073 0.000 0.694 109 E CB -0.558 29.172 29.700 0.050 0.000 1.166 109 E HN -0.012 nan 8.360 nan 0.000 0.370 110 V N 1.977 121.922 119.914 0.051 0.000 2.777 110 V HA 0.166 4.285 4.120 -0.000 0.000 0.306 110 V C -0.077 175.960 176.094 -0.095 0.000 1.112 110 V CA -0.821 61.465 62.300 -0.023 0.000 0.917 110 V CB 2.049 33.831 31.823 -0.067 0.000 1.018 110 V HN 0.248 nan 8.190 nan 0.000 0.426 111 Q N 2.043 121.751 119.800 -0.153 0.000 2.313 111 Q HA 0.176 4.516 4.340 -0.000 0.000 0.266 111 Q C 0.276 176.045 176.000 -0.385 0.000 0.989 111 Q CA -0.194 55.406 55.803 -0.339 0.000 0.890 111 Q CB 0.979 29.474 28.738 -0.404 0.000 1.200 111 Q HN 0.843 nan 8.270 nan 0.000 0.396 112 C N 2.697 121.635 119.300 -0.604 0.000 3.065 112 C HA 0.312 4.772 4.460 -0.000 0.000 0.285 112 C C 0.177 174.883 174.990 -0.474 0.000 1.257 112 C CA -0.153 58.417 59.018 -0.747 0.000 1.691 112 C CB 0.248 26.922 27.740 -1.777 0.000 2.089 112 C HN 0.645 nan 8.230 nan 0.000 0.630 113 I N 0.332 120.711 120.570 -0.318 0.000 2.619 113 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 113 I C -0.424 175.647 176.117 -0.077 0.000 1.100 113 I CA 0.106 61.386 61.300 -0.033 0.000 1.043 113 I CB 1.586 39.679 38.000 0.155 0.000 1.239 113 I HN -0.048 nan 8.210 nan 0.000 0.420 114 S N 6.848 122.570 115.700 0.037 0.000 2.605 114 S HA 0.785 5.255 4.470 -0.000 0.000 0.279 114 S C -1.425 173.236 174.600 0.102 0.000 1.166 114 S CA -0.465 57.699 58.200 -0.060 0.000 0.975 114 S CB 0.597 63.703 63.200 -0.158 0.000 1.111 114 S HN 0.477 nan 8.310 nan 0.000 0.465 115 F N 2.433 122.359 119.950 -0.040 0.000 2.678 115 F HA 0.707 5.234 4.527 -0.000 0.000 0.308 115 F C -1.338 174.473 175.800 0.019 0.000 1.118 115 F CA -1.316 56.686 58.000 0.003 0.000 0.959 115 F CB 0.506 39.525 39.000 0.031 0.000 1.305 115 F HN 0.394 nan 8.300 nan 0.000 0.443 116 I N 2.878 123.565 120.570 0.194 0.000 2.496 116 I HA 0.559 4.729 4.170 -0.000 0.000 0.285 116 I C 0.579 176.806 176.117 0.184 0.000 1.080 116 I CA 0.309 61.674 61.300 0.109 0.000 1.404 116 I CB 1.388 39.409 38.000 0.036 0.000 1.403 116 I HN 0.886 nan 8.210 nan 0.000 0.539 117 A N 6.608 129.492 122.820 0.107 0.000 2.192 117 A HA 0.230 4.549 4.320 -0.000 0.000 0.208 117 A C -0.140 177.559 177.584 0.192 0.000 1.220 117 A CA 0.181 52.316 52.037 0.163 0.000 0.900 117 A CB 0.073 19.101 19.000 0.048 0.000 0.937 117 A HN 0.678 nan 8.150 nan 0.000 0.487 118 Y N -0.089 120.217 120.300 0.010 0.000 2.519 118 Y HA 0.584 5.134 4.550 -0.000 0.000 0.336 118 Y C -1.472 174.392 175.900 -0.060 0.000 1.089 118 Y CA -0.968 57.115 58.100 -0.029 0.000 1.025 118 Y CB 1.223 39.648 38.460 -0.059 0.000 1.318 118 Y HN -0.033 nan 8.280 nan 0.000 0.452 119 K N 7.068 126.911 120.400 -0.929 0.000 2.378 119 K HA 0.481 4.801 4.320 -0.000 0.000 0.252 119 K C -2.779 173.149 176.600 -1.121 0.000 0.931 119 K CA -2.032 53.767 56.287 -0.814 0.000 0.794 119 K CB 2.324 34.598 32.500 -0.377 0.000 1.181 119 K HN 0.388 nan 8.250 nan 0.000 0.425 120 P HA 0.038 nan 4.420 nan 0.000 0.277 120 P C -0.784 176.404 177.300 -0.187 0.000 1.276 120 P CA -0.499 62.320 63.100 -0.468 0.000 0.788 120 P CB 0.316 31.756 31.700 -0.433 0.000 1.114 121 A N -0.384 122.402 122.820 -0.057 0.000 2.548 121 A HA 0.399 4.718 4.320 -0.000 0.000 0.247 121 A C 1.366 178.969 177.584 0.032 0.000 1.067 121 A CA 0.775 52.807 52.037 -0.008 0.000 0.757 121 A CB -1.778 17.221 19.000 -0.001 0.000 0.996 121 A HN 0.919 nan 8.150 nan 0.000 0.504 122 G N 0.828 109.606 108.800 -0.037 0.000 2.141 122 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.242 122 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.242 122 G C -0.128 174.597 174.900 -0.292 0.000 0.982 122 G CA 0.654 45.660 45.100 -0.158 0.000 0.662 122 G HN 0.868 nan 8.290 nan 0.000 0.527 123 Y N 0.000 120.290 120.300 -0.016 0.000 2.660 123 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 123 Y CA 0.000 58.147 58.100 0.079 0.000 1.940 123 Y CB 0.000 38.548 38.460 0.147 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758