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 1g63_1_F DATA FIRST_RESID 1 DATA SEQUENCE MYGKLLICAT ASINVININH YIVELKQHFD EVNILFSPSS KNFINTDVLK DATA SEQUENCE LFCDNLYDEI KDPLLNHINI VENHEYILVL PASANTINKI ANGICDNLLT DATA SEQUENCE TVCLTGYQKL FIFPNMNIRM WGNPFLQKNI DLLKNNDVKV YSPDMNKSFE DATA SEQUENCE ISSGRYKNNI TMPNIENVLN FVLN 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 0.000 176.127 176.300 -0.288 0.000 1.140 1 M CA 0.000 55.151 55.300 -0.248 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 Y N 0.516 120.715 120.300 -0.168 0.000 2.511 2 Y HA 0.494 5.044 4.550 -0.000 0.000 0.279 2 Y C 1.403 177.473 175.900 0.283 0.000 1.157 2 Y CA 0.924 59.028 58.100 0.007 0.000 1.300 2 Y CB 0.212 38.589 38.460 -0.139 0.000 1.052 2 Y HN 0.917 nan 8.280 nan 0.000 0.529 3 G N 0.245 109.290 108.800 0.409 0.000 2.440 3 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.684 3 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.684 3 G C -1.139 174.064 174.900 0.505 0.000 1.309 3 G CA -1.366 43.977 45.100 0.405 0.000 0.931 3 G HN 0.031 nan 8.290 nan 0.000 0.612 4 K N -0.374 120.220 120.400 0.324 0.000 2.472 4 K HA 0.316 4.636 4.320 -0.000 0.000 0.280 4 K C 0.167 177.021 176.600 0.424 0.000 1.028 4 K CA 0.151 56.609 56.287 0.284 0.000 1.045 4 K CB 0.950 33.468 32.500 0.029 0.000 0.902 4 K HN 0.547 nan 8.250 nan 0.000 0.478 5 L N 4.565 125.995 121.223 0.344 0.000 2.362 5 L HA 0.427 4.767 4.340 -0.000 0.000 0.275 5 L C -1.522 175.432 176.870 0.140 0.000 0.998 5 L CA -1.196 53.732 54.840 0.148 0.000 0.820 5 L CB 1.199 42.967 42.059 -0.485 0.000 1.270 5 L HN 0.483 nan 8.230 nan 0.000 0.415 6 L N 5.985 127.185 121.223 -0.039 0.000 2.322 6 L HA 0.598 4.937 4.340 -0.000 0.000 0.281 6 L C -1.022 175.750 176.870 -0.164 0.000 1.014 6 L CA -0.066 54.626 54.840 -0.247 0.000 0.815 6 L CB 1.517 43.149 42.059 -0.712 0.000 1.247 6 L HN 0.510 nan 8.230 nan 0.000 0.421 7 I N 4.689 125.162 120.570 -0.161 0.000 2.354 7 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 7 I C -0.748 175.235 176.117 -0.223 0.000 0.989 7 I CA -0.414 60.772 61.300 -0.191 0.000 1.188 7 I CB 1.288 39.148 38.000 -0.233 0.000 1.342 7 I HN 0.563 nan 8.210 nan 0.000 0.457 8 C N 6.559 125.751 119.300 -0.180 0.000 2.225 8 C HA 0.658 5.118 4.460 -0.000 0.000 0.323 8 C C 0.782 175.647 174.990 -0.207 0.000 1.164 8 C CA -0.585 58.327 59.018 -0.177 0.000 1.565 8 C CB -0.299 27.389 27.740 -0.087 0.000 2.124 8 C HN 0.790 nan 8.230 nan 0.000 0.461 9 A N 3.658 126.276 122.820 -0.336 0.000 2.301 9 A HA 0.781 5.101 4.320 -0.000 0.000 0.312 9 A C 0.435 177.961 177.584 -0.097 0.000 1.182 9 A CA -0.158 51.718 52.037 -0.269 0.000 0.826 9 A CB 0.559 19.300 19.000 -0.432 0.000 1.134 9 A HN 0.847 nan 8.150 nan 0.000 0.501 10 T N -1.296 113.212 114.554 -0.077 0.000 2.927 10 T HA 0.638 4.988 4.350 -0.000 0.000 0.286 10 T C 0.434 175.050 174.700 -0.141 0.000 1.040 10 T CA -0.064 62.001 62.100 -0.057 0.000 1.010 10 T CB 1.443 70.281 68.868 -0.049 0.000 1.177 10 T HN 1.436 nan 8.240 nan 0.000 0.546 11 A N 1.450 124.165 122.820 -0.175 0.000 3.004 11 A HA 0.439 4.759 4.320 -0.000 0.000 0.254 11 A C 0.836 178.099 177.584 -0.534 0.000 1.857 11 A CA -0.259 51.515 52.037 -0.438 0.000 1.460 11 A CB -1.670 17.230 19.000 -0.165 0.000 0.963 11 A HN 0.892 nan 8.150 nan 0.000 0.624 12 S N 0.014 115.436 115.700 -0.463 0.000 2.565 12 S HA 0.399 4.869 4.470 -0.000 0.000 0.290 12 S C 1.102 175.488 174.600 -0.357 0.000 1.150 12 S CA -0.595 57.434 58.200 -0.286 0.000 1.058 12 S CB 0.592 63.701 63.200 -0.151 0.000 1.032 12 S HN 0.608 nan 8.310 nan 0.000 0.510 13 I N 4.644 125.158 120.570 -0.095 0.000 2.315 13 I HA -0.145 4.024 4.170 -0.000 0.000 0.251 13 I C 1.373 177.516 176.117 0.043 0.000 1.125 13 I CA 1.832 63.190 61.300 0.097 0.000 1.392 13 I CB -0.730 37.365 38.000 0.159 0.000 1.065 13 I HN 0.816 nan 8.210 nan 0.000 0.424 14 N N -0.754 117.937 118.700 -0.014 0.000 2.571 14 N HA -0.059 4.680 4.740 -0.000 0.000 0.189 14 N C 1.707 177.209 175.510 -0.013 0.000 1.154 14 N CA 0.583 53.635 53.050 0.005 0.000 0.907 14 N CB -0.028 38.457 38.487 -0.004 0.000 0.977 14 N HN 0.320 nan 8.380 nan 0.000 0.449 15 V N 1.442 121.317 119.914 -0.064 0.000 2.913 15 V HA -0.102 4.017 4.120 -0.000 0.000 0.260 15 V C 1.589 177.706 176.094 0.039 0.000 1.098 15 V CA 0.984 63.264 62.300 -0.033 0.000 1.121 15 V CB -0.533 31.244 31.823 -0.076 0.000 0.714 15 V HN 0.435 nan 8.190 nan 0.000 0.487 16 I N -2.096 118.506 120.570 0.055 0.000 3.001 16 I HA -0.054 4.116 4.170 -0.000 0.000 0.268 16 I C 1.390 177.519 176.117 0.019 0.000 1.267 16 I CA 1.778 63.114 61.300 0.060 0.000 1.472 16 I CB -0.628 37.428 38.000 0.094 0.000 1.089 16 I HN 0.323 nan 8.210 nan 0.000 0.468 17 N N 0.358 119.086 118.700 0.046 0.000 2.204 17 N HA 0.184 4.924 4.740 -0.000 0.000 0.219 17 N C 1.390 176.950 175.510 0.084 0.000 1.151 17 N CA -0.181 52.910 53.050 0.069 0.000 0.867 17 N CB 0.548 39.164 38.487 0.216 0.000 1.043 17 N HN 0.183 nan 8.380 nan 0.000 0.516 18 I N 2.561 123.156 120.570 0.042 0.000 2.423 18 I HA -0.279 3.890 4.170 -0.000 0.000 0.254 18 I C 2.015 178.126 176.117 -0.010 0.000 1.151 18 I CA 1.221 62.550 61.300 0.049 0.000 1.421 18 I CB -0.270 37.734 38.000 0.006 0.000 1.079 18 I HN 0.294 nan 8.210 nan 0.000 0.431 19 N N -0.384 118.187 118.700 -0.215 0.000 2.223 19 N HA -0.280 4.460 4.740 -0.000 0.000 0.185 19 N C 1.677 176.957 175.510 -0.383 0.000 1.016 19 N CA 1.702 54.461 53.050 -0.484 0.000 0.863 19 N CB -0.923 37.032 38.487 -0.886 0.000 0.983 19 N HN 0.460 nan 8.380 nan 0.000 0.429 20 H N 0.045 119.022 119.070 -0.155 0.000 2.353 20 H HA -0.054 4.502 4.556 -0.000 0.000 0.300 20 H C 1.572 176.802 175.328 -0.164 0.000 1.090 20 H CA 1.211 57.158 56.048 -0.169 0.000 1.327 20 H CB -0.556 29.080 29.762 -0.209 0.000 1.383 20 H HN 0.332 nan 8.280 nan 0.000 0.508 21 Y N 0.629 120.918 120.300 -0.018 0.000 2.200 21 Y HA -0.135 4.415 4.550 -0.000 0.000 0.290 21 Y C 2.783 178.650 175.900 -0.054 0.000 1.137 21 Y CA 0.702 58.760 58.100 -0.071 0.000 1.163 21 Y CB -0.470 37.903 38.460 -0.145 0.000 0.988 21 Y HN 0.059 nan 8.280 nan 0.000 0.518 22 I N -0.998 119.629 120.570 0.095 0.000 2.076 22 I HA -0.328 3.842 4.170 -0.000 0.000 0.237 22 I C 2.522 178.707 176.117 0.112 0.000 1.059 22 I CA 1.669 63.013 61.300 0.074 0.000 1.317 22 I CB -0.888 37.144 38.000 0.054 0.000 1.037 22 I HN 0.103 nan 8.210 nan 0.000 0.398 23 V N 0.737 120.717 119.914 0.111 0.000 2.392 23 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 23 V C 2.425 178.595 176.094 0.127 0.000 1.059 23 V CA 2.521 64.913 62.300 0.153 0.000 1.051 23 V CB -0.318 31.610 31.823 0.175 0.000 0.658 23 V HN 0.470 nan 8.190 nan 0.000 0.455 24 E N 0.054 120.312 120.200 0.096 0.000 2.047 24 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 24 E C 2.004 178.725 176.600 0.202 0.000 0.987 24 E CA 1.890 58.352 56.400 0.102 0.000 0.799 24 E CB -0.430 29.273 29.700 0.006 0.000 0.752 24 E HN 0.671 nan 8.360 nan 0.000 0.449 25 L N 0.474 121.807 121.223 0.184 0.000 2.275 25 L HA -0.085 4.255 4.340 -0.000 0.000 0.215 25 L C 2.199 179.295 176.870 0.376 0.000 1.119 25 L CA 0.770 55.783 54.840 0.288 0.000 0.790 25 L CB -0.313 41.825 42.059 0.132 0.000 0.919 25 L HN 0.053 nan 8.230 nan 0.000 0.443 26 K N 0.278 120.825 120.400 0.246 0.000 2.442 26 K HA -0.170 4.150 4.320 -0.000 0.000 0.198 26 K C 1.733 178.438 176.600 0.176 0.000 1.044 26 K CA 1.011 57.423 56.287 0.207 0.000 0.948 26 K CB -0.003 32.589 32.500 0.152 0.000 0.762 26 K HN 0.551 nan 8.250 nan 0.000 0.472 27 Q N -1.102 118.804 119.800 0.177 0.000 2.424 27 Q HA -0.040 4.300 4.340 -0.000 0.000 0.204 27 Q C 0.719 176.613 176.000 -0.177 0.000 0.933 27 Q CA 0.715 56.511 55.803 -0.013 0.000 0.929 27 Q CB 0.267 28.945 28.738 -0.099 0.000 1.037 27 Q HN 0.470 nan 8.270 nan 0.000 0.511 28 H N -1.956 117.142 119.070 0.047 0.000 2.885 28 H HA 0.204 4.760 4.556 -0.000 0.000 0.260 28 H C -0.644 174.476 175.328 -0.346 0.000 0.985 28 H CA 0.048 56.010 56.048 -0.143 0.000 1.210 28 H CB 0.665 30.264 29.762 -0.271 0.000 1.466 28 H HN -0.036 nan 8.280 nan 0.000 0.493 29 F N 0.645 120.720 119.950 0.207 0.000 2.520 29 F HA 0.232 4.759 4.527 -0.000 0.000 0.322 29 F C 0.757 176.632 175.800 0.125 0.000 1.103 29 F CA -1.213 56.890 58.000 0.171 0.000 0.926 29 F CB 1.707 40.781 39.000 0.123 0.000 1.154 29 F HN -0.133 nan 8.300 nan 0.000 0.453 30 D N 0.823 121.384 120.400 0.268 0.000 2.157 30 D HA -0.180 4.460 4.640 -0.000 0.000 0.191 30 D C 0.156 176.556 176.300 0.166 0.000 1.004 30 D CA 1.794 55.895 54.000 0.167 0.000 0.854 30 D CB 0.204 41.089 40.800 0.141 0.000 0.936 30 D HN 0.609 nan 8.370 nan 0.000 0.446 31 E N -1.335 118.992 120.200 0.213 0.000 2.383 31 E HA 0.467 4.816 4.350 -0.000 0.000 0.275 31 E C -1.564 175.157 176.600 0.202 0.000 0.918 31 E CA -0.634 55.870 56.400 0.173 0.000 0.764 31 E CB 3.625 33.403 29.700 0.129 0.000 1.252 31 E HN -0.184 nan 8.360 nan 0.000 0.449 32 V N 2.958 122.965 119.914 0.155 0.000 2.462 32 V HA 0.433 4.552 4.120 -0.000 0.000 0.288 32 V C -1.566 174.587 176.094 0.098 0.000 1.020 32 V CA -0.327 62.039 62.300 0.109 0.000 0.857 32 V CB 0.965 32.836 31.823 0.080 0.000 1.013 32 V HN 0.686 nan 8.190 nan 0.000 0.431 33 N N 5.225 124.001 118.700 0.127 0.000 2.483 33 N HA 0.773 5.513 4.740 -0.000 0.000 0.285 33 N C -1.058 174.461 175.510 0.014 0.000 1.210 33 N CA -0.728 52.374 53.050 0.088 0.000 0.931 33 N CB 2.584 41.209 38.487 0.231 0.000 1.220 33 N HN 0.705 nan 8.380 nan 0.000 0.542 34 I N 0.636 121.191 120.570 -0.025 0.000 2.865 34 I HA 0.495 4.665 4.170 -0.000 0.000 0.302 34 I C -1.849 174.242 176.117 -0.043 0.000 1.140 34 I CA -0.766 60.467 61.300 -0.112 0.000 1.021 34 I CB 2.086 39.967 38.000 -0.198 0.000 1.233 34 I HN 0.388 nan 8.210 nan 0.000 0.427 35 L N 6.382 127.497 121.223 -0.180 0.000 2.470 35 L HA 0.572 4.912 4.340 -0.000 0.000 0.268 35 L C -1.736 174.997 176.870 -0.228 0.000 0.964 35 L CA -0.359 54.466 54.840 -0.024 0.000 0.839 35 L CB 1.695 43.792 42.059 0.063 0.000 1.276 35 L HN 0.517 nan 8.230 nan 0.000 0.403 36 F N 1.385 121.361 119.950 0.044 0.000 2.483 36 F HA 0.516 5.043 4.527 -0.000 0.000 0.329 36 F C 0.707 176.516 175.800 0.015 0.000 1.064 36 F CA -0.432 57.577 58.000 0.015 0.000 0.986 36 F CB 2.142 41.151 39.000 0.014 0.000 1.218 36 F HN 0.466 nan 8.300 nan 0.000 0.484 37 S N 1.063 116.886 115.700 0.206 0.000 2.586 37 S HA 0.344 4.814 4.470 -0.000 0.000 0.274 37 S C -2.201 172.476 174.600 0.127 0.000 1.281 37 S CA -1.162 57.108 58.200 0.116 0.000 1.035 37 S CB 1.586 64.825 63.200 0.064 0.000 0.962 37 S HN 0.337 nan 8.310 nan 0.000 0.512 38 P HA -0.113 nan 4.420 nan 0.000 0.216 38 P C 1.433 178.786 177.300 0.088 0.000 1.157 38 P CA 1.523 64.671 63.100 0.080 0.000 0.880 38 P CB -0.105 31.631 31.700 0.060 0.000 0.791 39 S N -0.562 115.195 115.700 0.095 0.000 2.423 39 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 39 S C 1.960 176.678 174.600 0.197 0.000 1.014 39 S CA 1.512 59.794 58.200 0.136 0.000 0.965 39 S CB -1.017 62.259 63.200 0.127 0.000 0.785 39 S HN 0.327 nan 8.310 nan 0.000 0.495 40 S N 1.763 117.534 115.700 0.119 0.000 2.474 40 S HA 0.011 4.480 4.470 -0.000 0.000 0.235 40 S C 1.344 176.030 174.600 0.143 0.000 0.997 40 S CA 0.576 58.823 58.200 0.078 0.000 0.949 40 S CB -0.367 62.895 63.200 0.104 0.000 0.766 40 S HN 0.454 nan 8.310 nan 0.000 0.517 41 K N 1.399 121.853 120.400 0.089 0.000 2.504 41 K HA 0.108 4.428 4.320 -0.000 0.000 0.195 41 K C 1.073 177.712 176.600 0.066 0.000 1.036 41 K CA 0.809 57.099 56.287 0.006 0.000 0.984 41 K CB -0.321 32.170 32.500 -0.015 0.000 0.788 41 K HN 0.565 nan 8.250 nan 0.000 0.488 42 N N -0.494 118.315 118.700 0.183 0.000 2.398 42 N HA 0.028 4.767 4.740 -0.000 0.000 0.188 42 N C 0.500 175.999 175.510 -0.018 0.000 1.122 42 N CA 0.200 53.290 53.050 0.066 0.000 0.866 42 N CB 0.254 38.752 38.487 0.018 0.000 0.970 42 N HN 0.060 nan 8.380 nan 0.000 0.462 43 F N 0.670 120.598 119.950 -0.036 0.000 2.602 43 F HA 0.365 4.892 4.527 -0.000 0.000 0.284 43 F C 0.870 176.641 175.800 -0.048 0.000 1.111 43 F CA -0.182 57.801 58.000 -0.028 0.000 1.405 43 F CB 0.392 39.387 39.000 -0.008 0.000 1.121 43 F HN -0.120 nan 8.300 nan 0.000 0.603 44 I N -3.748 116.886 120.570 0.105 0.000 3.195 44 I HA 0.431 4.601 4.170 -0.000 0.000 0.313 44 I C -0.827 175.238 176.117 -0.087 0.000 1.237 44 I CA -1.200 60.096 61.300 -0.007 0.000 0.963 44 I CB 1.788 39.766 38.000 -0.036 0.000 1.278 44 I HN -0.291 nan 8.210 nan 0.000 0.460 45 N N 2.188 120.837 118.700 -0.084 0.000 2.469 45 N HA 0.120 4.860 4.740 -0.000 0.000 0.239 45 N C 0.901 176.320 175.510 -0.153 0.000 1.053 45 N CA 0.341 53.335 53.050 -0.093 0.000 0.937 45 N CB 1.208 39.669 38.487 -0.043 0.000 1.163 45 N HN 0.890 nan 8.380 nan 0.000 0.509 46 T N -0.030 114.358 114.554 -0.276 0.000 2.881 46 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 46 T C 1.059 175.684 174.700 -0.125 0.000 1.068 46 T CA 0.981 62.831 62.100 -0.417 0.000 1.131 46 T CB 0.052 68.524 68.868 -0.659 0.000 0.871 46 T HN 0.337 nan 8.240 nan 0.000 0.479 47 D N 0.939 121.302 120.400 -0.061 0.000 2.218 47 D HA -0.046 4.594 4.640 -0.000 0.000 0.204 47 D C 2.146 178.469 176.300 0.038 0.000 0.976 47 D CA 0.682 54.683 54.000 0.001 0.000 0.853 47 D CB -0.094 40.704 40.800 -0.003 0.000 0.939 47 D HN 0.325 nan 8.370 nan 0.000 0.481 48 V N 1.414 121.356 119.914 0.046 0.000 2.490 48 V HA -0.208 3.911 4.120 -0.000 0.000 0.250 48 V C 2.357 178.593 176.094 0.236 0.000 1.061 48 V CA 0.831 63.201 62.300 0.117 0.000 1.064 48 V CB -0.237 31.659 31.823 0.122 0.000 0.670 48 V HN 0.260 nan 8.190 nan 0.000 0.461 49 L N -0.117 121.240 121.223 0.224 0.000 2.353 49 L HA -0.135 4.205 4.340 -0.000 0.000 0.220 49 L C 2.233 179.264 176.870 0.268 0.000 1.133 49 L CA 1.637 56.674 54.840 0.328 0.000 0.798 49 L CB -1.399 40.856 42.059 0.326 0.000 0.922 49 L HN 0.422 nan 8.230 nan 0.000 0.445 50 K N -0.287 120.203 120.400 0.150 0.000 2.280 50 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 50 K C 1.921 178.531 176.600 0.017 0.000 1.047 50 K CA 0.679 57.008 56.287 0.069 0.000 0.942 50 K CB 0.005 32.524 32.500 0.030 0.000 0.739 50 K HN 0.319 nan 8.250 nan 0.000 0.457 51 L N -0.678 120.530 121.223 -0.025 0.000 2.492 51 L HA -0.009 4.330 4.340 -0.000 0.000 0.223 51 L C 1.183 177.755 176.870 -0.497 0.000 1.132 51 L CA 0.680 55.341 54.840 -0.298 0.000 0.850 51 L CB -0.003 41.768 42.059 -0.480 0.000 0.966 51 L HN 0.099 nan 8.230 nan 0.000 0.454 52 F N -2.221 117.742 119.950 0.021 0.000 2.667 52 F HA 0.165 4.692 4.527 -0.000 0.000 0.288 52 F C 1.364 177.182 175.800 0.030 0.000 1.086 52 F CA -0.689 57.327 58.000 0.026 0.000 1.297 52 F CB -0.274 38.742 39.000 0.028 0.000 1.059 52 F HN -0.137 nan 8.300 nan 0.000 0.624 53 C N 1.689 121.119 119.300 0.217 0.000 2.443 53 C HA 0.125 4.584 4.460 -0.000 0.000 0.369 53 C C 1.766 176.794 174.990 0.063 0.000 1.241 53 C CA -0.697 58.396 59.018 0.124 0.000 2.413 53 C CB 0.843 28.641 27.740 0.098 0.000 2.451 53 C HN 0.446 nan 8.230 nan 0.000 0.595 54 D N 0.664 121.094 120.400 0.051 0.000 2.123 54 D HA -0.018 4.622 4.640 -0.000 0.000 0.200 54 D C -0.057 176.233 176.300 -0.018 0.000 0.976 54 D CA 1.547 55.563 54.000 0.027 0.000 0.831 54 D CB 0.120 40.949 40.800 0.048 0.000 0.974 54 D HN 0.632 nan 8.370 nan 0.000 0.469 55 N N -0.574 118.089 118.700 -0.062 0.000 2.308 55 N HA 0.369 5.109 4.740 -0.000 0.000 0.283 55 N C -1.644 173.695 175.510 -0.285 0.000 1.105 55 N CA -0.624 52.308 53.050 -0.196 0.000 0.840 55 N CB 2.556 40.855 38.487 -0.312 0.000 1.633 55 N HN -0.114 nan 8.380 nan 0.000 0.476 56 L N 1.971 123.035 121.223 -0.265 0.000 2.325 56 L HA 0.531 4.871 4.340 -0.000 0.000 0.281 56 L C -1.707 175.040 176.870 -0.206 0.000 1.004 56 L CA -0.572 54.175 54.840 -0.154 0.000 0.823 56 L CB 0.337 42.413 42.059 0.027 0.000 1.236 56 L HN 0.558 nan 8.230 nan 0.000 0.415 57 Y N 3.567 123.929 120.300 0.103 0.000 2.425 57 Y HA 0.390 4.940 4.550 -0.000 0.000 0.347 57 Y C -0.048 175.917 175.900 0.108 0.000 0.976 57 Y CA -0.390 57.765 58.100 0.092 0.000 1.190 57 Y CB 0.914 39.418 38.460 0.072 0.000 1.136 57 Y HN 0.545 nan 8.280 nan 0.000 0.517 58 D N 3.725 124.257 120.400 0.218 0.000 2.453 58 D HA 0.061 4.700 4.640 -0.000 0.000 0.238 58 D C 0.716 177.098 176.300 0.137 0.000 1.088 58 D CA -0.565 53.532 54.000 0.162 0.000 0.854 58 D CB 0.908 41.776 40.800 0.112 0.000 1.076 58 D HN 0.778 nan 8.370 nan 0.000 0.533 59 E N 3.323 123.598 120.200 0.126 0.000 2.418 59 E HA -0.082 4.268 4.350 -0.000 0.000 0.197 59 E C 1.219 177.863 176.600 0.073 0.000 1.026 59 E CA 0.525 56.982 56.400 0.096 0.000 0.862 59 E CB 0.180 29.930 29.700 0.083 0.000 0.799 59 E HN 0.508 nan 8.360 nan 0.000 0.518 60 I N 1.199 121.810 120.570 0.069 0.000 2.400 60 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 60 I C 2.687 178.833 176.117 0.048 0.000 1.109 60 I CA 0.783 62.114 61.300 0.051 0.000 1.425 60 I CB -0.124 37.901 38.000 0.043 0.000 1.094 60 I HN 0.046 nan 8.210 nan 0.000 0.425 61 K N 0.429 120.862 120.400 0.055 0.000 2.097 61 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 61 K C 0.170 176.802 176.600 0.053 0.000 1.050 61 K CA 1.385 57.702 56.287 0.049 0.000 0.938 61 K CB 0.222 32.753 32.500 0.052 0.000 0.718 61 K HN 0.079 nan 8.250 nan 0.000 0.442 62 D N -0.553 119.887 120.400 0.067 0.000 2.346 62 D HA 0.207 4.847 4.640 -0.000 0.000 0.255 62 D C -2.366 173.975 176.300 0.069 0.000 1.276 62 D CA -2.227 51.813 54.000 0.067 0.000 0.941 62 D CB 1.806 42.655 40.800 0.081 0.000 1.199 62 D HN -0.123 nan 8.370 nan 0.000 0.537 63 P HA 0.019 nan 4.420 nan 0.000 0.230 63 P C 0.593 177.925 177.300 0.054 0.000 1.158 63 P CA 0.434 63.565 63.100 0.051 0.000 0.769 63 P CB 0.338 32.062 31.700 0.040 0.000 0.807 64 L N -1.304 119.953 121.223 0.056 0.000 3.062 64 L HA 0.210 4.550 4.340 -0.000 0.000 0.255 64 L C 0.258 177.167 176.870 0.064 0.000 1.274 64 L CA -0.836 54.038 54.840 0.057 0.000 1.047 64 L CB -1.060 41.027 42.059 0.045 0.000 1.402 64 L HN 0.017 nan 8.230 nan 0.000 0.550 65 L N 1.541 122.810 121.223 0.076 0.000 2.490 65 L HA 0.090 4.430 4.340 -0.000 0.000 0.274 65 L C 0.959 177.868 176.870 0.064 0.000 1.201 65 L CA 0.488 55.374 54.840 0.076 0.000 0.869 65 L CB 0.101 42.215 42.059 0.092 0.000 1.123 65 L HN 0.209 nan 8.230 nan 0.000 0.484 66 N N 2.302 121.012 118.700 0.017 0.000 2.448 66 N HA -0.023 4.717 4.740 -0.000 0.000 0.250 66 N C 1.032 176.475 175.510 -0.111 0.000 1.136 66 N CA -0.057 52.958 53.050 -0.058 0.000 0.953 66 N CB 0.330 38.773 38.487 -0.073 0.000 1.251 66 N HN 0.701 nan 8.380 nan 0.000 0.502 67 H N 2.781 121.824 119.070 -0.045 0.000 2.456 67 H HA -0.013 4.543 4.556 -0.000 0.000 0.296 67 H C 1.631 176.931 175.328 -0.047 0.000 1.079 67 H CA 1.147 57.156 56.048 -0.066 0.000 1.322 67 H CB 0.026 29.762 29.762 -0.043 0.000 1.388 67 H HN 0.490 nan 8.280 nan 0.000 0.538 68 I N 1.065 121.318 120.570 -0.528 0.000 2.202 68 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 68 I C 1.944 177.988 176.117 -0.121 0.000 1.091 68 I CA 1.612 62.753 61.300 -0.265 0.000 1.368 68 I CB -0.405 37.417 38.000 -0.297 0.000 1.058 68 I HN 0.403 nan 8.210 nan 0.000 0.410 69 N N 0.900 119.527 118.700 -0.123 0.000 2.166 69 N HA -0.135 4.604 4.740 -0.000 0.000 0.186 69 N C 1.994 177.486 175.510 -0.029 0.000 1.019 69 N CA 1.020 54.035 53.050 -0.058 0.000 0.856 69 N CB -0.054 38.406 38.487 -0.044 0.000 0.993 69 N HN 0.273 nan 8.380 nan 0.000 0.426 70 I N 0.649 121.177 120.570 -0.070 0.000 2.208 70 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 70 I C 2.061 178.240 176.117 0.104 0.000 1.097 70 I CA 1.004 62.257 61.300 -0.078 0.000 1.363 70 I CB -0.253 37.554 38.000 -0.322 0.000 1.051 70 I HN 0.008 nan 8.210 nan 0.000 0.413 71 V N 0.692 120.632 119.914 0.043 0.000 2.358 71 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 71 V C 2.273 178.416 176.094 0.082 0.000 1.047 71 V CA 1.823 64.167 62.300 0.074 0.000 1.035 71 V CB -0.635 31.215 31.823 0.045 0.000 0.658 71 V HN 0.444 nan 8.190 nan 0.000 0.452 72 E N 0.052 120.274 120.200 0.037 0.000 2.204 72 E HA -0.192 4.157 4.350 -0.000 0.000 0.194 72 E C 1.911 178.517 176.600 0.009 0.000 0.989 72 E CA 0.931 57.339 56.400 0.014 0.000 0.824 72 E CB -0.277 29.419 29.700 -0.007 0.000 0.756 72 E HN 0.658 nan 8.360 nan 0.000 0.477 73 N N 0.177 118.883 118.700 0.009 0.000 2.521 73 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 73 N C -0.467 174.859 175.510 -0.307 0.000 1.146 73 N CA 0.152 53.129 53.050 -0.120 0.000 0.893 73 N CB 0.252 38.656 38.487 -0.138 0.000 0.975 73 N HN 0.129 nan 8.380 nan 0.000 0.451 74 H N -1.041 118.058 119.070 0.048 0.000 2.690 74 H HA 0.250 4.806 4.556 -0.000 0.000 0.368 74 H C -0.092 175.249 175.328 0.022 0.000 1.150 74 H CA -0.633 55.458 56.048 0.072 0.000 1.174 74 H CB 1.871 31.685 29.762 0.087 0.000 1.684 74 H HN -0.010 nan 8.280 nan 0.000 0.538 75 E N 1.109 121.384 120.200 0.125 0.000 2.276 75 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 75 E C -0.596 175.775 176.600 -0.382 0.000 0.983 75 E CA 0.488 56.779 56.400 -0.181 0.000 0.861 75 E CB 0.572 30.100 29.700 -0.286 0.000 0.817 75 E HN 0.419 nan 8.360 nan 0.000 0.485 76 Y N -0.161 120.249 120.300 0.183 0.000 2.442 76 Y HA 0.483 5.033 4.550 -0.000 0.000 0.344 76 Y C -0.354 175.607 175.900 0.102 0.000 0.976 76 Y CA -0.853 57.339 58.100 0.154 0.000 1.040 76 Y CB 1.465 39.896 38.460 -0.049 0.000 1.228 76 Y HN -0.186 nan 8.280 nan 0.000 0.451 77 I N 4.909 125.674 120.570 0.326 0.000 2.439 77 I HA 0.314 4.484 4.170 -0.000 0.000 0.283 77 I C -1.438 174.833 176.117 0.257 0.000 1.023 77 I CA -0.650 60.752 61.300 0.170 0.000 1.100 77 I CB 1.214 39.270 38.000 0.093 0.000 1.238 77 I HN 0.328 nan 8.210 nan 0.000 0.445 78 L N 6.892 128.201 121.223 0.144 0.000 2.317 78 L HA 0.481 4.821 4.340 -0.000 0.000 0.281 78 L C -0.118 176.812 176.870 0.100 0.000 1.024 78 L CA -0.662 54.304 54.840 0.209 0.000 0.810 78 L CB 1.774 43.906 42.059 0.122 0.000 1.240 78 L HN 0.294 nan 8.230 nan 0.000 0.427 79 V N 5.730 125.737 119.914 0.155 0.000 2.294 79 V HA 0.659 4.778 4.120 -0.000 0.000 0.272 79 V C -1.217 174.920 176.094 0.071 0.000 1.027 79 V CA -0.388 61.946 62.300 0.056 0.000 0.823 79 V CB 1.012 32.867 31.823 0.055 0.000 1.030 79 V HN 0.633 nan 8.190 nan 0.000 0.457 80 L N 9.347 130.525 121.223 -0.075 0.000 2.482 80 L HA 0.794 5.133 4.340 -0.000 0.000 0.269 80 L C -2.774 173.924 176.870 -0.286 0.000 0.967 80 L CA -1.386 53.331 54.840 -0.206 0.000 0.851 80 L CB 2.543 44.345 42.059 -0.429 0.000 1.242 80 L HN 0.409 nan 8.230 nan 0.000 0.404 81 P HA 0.491 nan 4.420 nan 0.000 0.276 81 P C -1.403 175.848 177.300 -0.083 0.000 1.244 81 P CA -0.474 62.528 63.100 -0.163 0.000 0.801 81 P CB 1.176 32.785 31.700 -0.152 0.000 1.006 82 A N 1.480 124.287 122.820 -0.023 0.000 2.258 82 A HA 0.555 4.875 4.320 -0.000 0.000 0.316 82 A C 0.324 177.919 177.584 0.019 0.000 1.279 82 A CA -0.337 51.706 52.037 0.010 0.000 0.876 82 A CB 0.008 19.039 19.000 0.052 0.000 1.170 82 A HN 0.542 nan 8.150 nan 0.000 0.520 83 S N 1.968 117.673 115.700 0.008 0.000 2.617 83 S HA 0.521 4.991 4.470 -0.000 0.000 0.269 83 S C 1.325 175.961 174.600 0.060 0.000 1.292 83 S CA -0.077 58.137 58.200 0.023 0.000 1.010 83 S CB 1.361 64.561 63.200 0.000 0.000 0.944 83 S HN 1.522 nan 8.310 nan 0.000 0.536 84 A N 1.767 124.635 122.820 0.081 0.000 1.908 84 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 84 A C 2.172 179.795 177.584 0.064 0.000 1.181 84 A CA 1.749 53.843 52.037 0.096 0.000 0.627 84 A CB -1.405 17.658 19.000 0.104 0.000 0.818 84 A HN 0.993 nan 8.150 nan 0.000 0.445 85 N N -0.802 117.928 118.700 0.050 0.000 2.036 85 N HA -0.176 4.564 4.740 -0.000 0.000 0.195 85 N C 1.671 177.197 175.510 0.028 0.000 1.037 85 N CA 2.201 55.272 53.050 0.036 0.000 0.855 85 N CB -0.227 38.279 38.487 0.032 0.000 1.033 85 N HN 0.410 nan 8.380 nan 0.000 0.423 86 T N 1.472 116.042 114.554 0.026 0.000 2.821 86 T HA 0.011 4.361 4.350 -0.000 0.000 0.267 86 T C 2.040 176.754 174.700 0.024 0.000 1.046 86 T CA 0.699 62.810 62.100 0.019 0.000 1.139 86 T CB -0.050 68.826 68.868 0.013 0.000 0.871 86 T HN 0.227 nan 8.240 nan 0.000 0.454 87 I N 1.625 122.218 120.570 0.038 0.000 2.127 87 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 87 I C 2.228 178.363 176.117 0.030 0.000 1.075 87 I CA 1.534 62.860 61.300 0.044 0.000 1.334 87 I CB -0.466 37.577 38.000 0.072 0.000 1.040 87 I HN 0.337 nan 8.210 nan 0.000 0.405 88 N N 0.319 119.037 118.700 0.031 0.000 2.223 88 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 88 N C 1.770 177.285 175.510 0.008 0.000 1.016 88 N CA 0.840 53.903 53.050 0.021 0.000 0.863 88 N CB 0.014 38.518 38.487 0.029 0.000 0.983 88 N HN 0.334 nan 8.380 nan 0.000 0.429 89 K N 0.874 121.278 120.400 0.006 0.000 2.025 89 K HA -0.014 4.306 4.320 -0.000 0.000 0.207 89 K C 1.955 178.549 176.600 -0.009 0.000 1.049 89 K CA 0.867 57.152 56.287 -0.004 0.000 0.933 89 K CB -0.058 32.440 32.500 -0.003 0.000 0.714 89 K HN 0.153 nan 8.250 nan 0.000 0.438 90 I N 1.149 121.718 120.570 -0.002 0.000 2.208 90 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 90 I C 2.483 178.592 176.117 -0.013 0.000 1.097 90 I CA 1.184 62.481 61.300 -0.004 0.000 1.363 90 I CB -0.447 37.560 38.000 0.011 0.000 1.051 90 I HN 0.159 nan 8.210 nan 0.000 0.413 91 A N 0.799 123.615 122.820 -0.006 0.000 1.978 91 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 91 A C 1.777 179.346 177.584 -0.024 0.000 1.170 91 A CA 2.202 54.232 52.037 -0.012 0.000 0.636 91 A CB -0.811 18.187 19.000 -0.003 0.000 0.810 91 A HN 0.521 nan 8.150 nan 0.000 0.448 92 N N -1.499 117.187 118.700 -0.024 0.000 2.270 92 N HA 0.348 5.088 4.740 -0.000 0.000 0.198 92 N C 0.882 176.368 175.510 -0.041 0.000 1.117 92 N CA 0.727 53.758 53.050 -0.031 0.000 0.845 92 N CB 0.534 39.005 38.487 -0.026 0.000 0.980 92 N HN 0.547 nan 8.380 nan 0.000 0.486 93 G N 0.800 109.572 108.800 -0.046 0.000 2.155 93 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.257 93 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.257 93 G C 0.043 174.915 174.900 -0.047 0.000 0.983 93 G CA -0.179 44.887 45.100 -0.056 0.000 0.676 93 G HN 0.324 nan 8.290 nan 0.000 0.528 94 I N 1.098 121.646 120.570 -0.037 0.000 2.452 94 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 94 I C 1.112 177.208 176.117 -0.035 0.000 1.079 94 I CA -0.089 61.191 61.300 -0.034 0.000 1.387 94 I CB 0.664 38.648 38.000 -0.026 0.000 1.404 94 I HN 0.373 nan 8.210 nan 0.000 0.522 95 C N 2.296 121.570 119.300 -0.043 0.000 3.335 95 C HA 0.346 4.806 4.460 -0.000 0.000 0.217 95 C C 0.670 175.629 174.990 -0.053 0.000 1.330 95 C CA -0.871 58.115 59.018 -0.053 0.000 1.470 95 C CB -0.977 26.716 27.740 -0.078 0.000 1.806 95 C HN 0.788 nan 8.230 nan 0.000 0.468 96 D N 0.633 121.013 120.400 -0.034 0.000 2.328 96 D HA 0.085 4.725 4.640 -0.000 0.000 0.221 96 D C 0.273 176.562 176.300 -0.019 0.000 1.072 96 D CA 0.282 54.266 54.000 -0.026 0.000 0.850 96 D CB -0.081 40.709 40.800 -0.016 0.000 0.922 96 D HN 0.728 nan 8.370 nan 0.000 0.516 97 N N -1.224 117.463 118.700 -0.021 0.000 2.732 97 N HA 0.168 4.908 4.740 -0.000 0.000 0.259 97 N C 0.237 175.735 175.510 -0.019 0.000 1.402 97 N CA -0.979 52.066 53.050 -0.007 0.000 0.829 97 N CB 0.955 39.449 38.487 0.012 0.000 1.495 97 N HN -0.132 nan 8.380 nan 0.000 0.511 98 L N 0.388 121.610 121.223 -0.001 0.000 2.012 98 L HA 0.067 4.407 4.340 -0.000 0.000 0.210 98 L C 1.844 178.705 176.870 -0.014 0.000 1.073 98 L CA 1.552 56.389 54.840 -0.005 0.000 0.748 98 L CB -0.936 41.143 42.059 0.032 0.000 0.891 98 L HN 0.759 nan 8.230 nan 0.000 0.431 99 L N -1.475 119.750 121.223 0.004 0.000 1.990 99 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 99 L C 2.447 179.307 176.870 -0.017 0.000 1.072 99 L CA 2.363 57.198 54.840 -0.007 0.000 0.755 99 L CB -0.639 41.421 42.059 0.002 0.000 0.889 99 L HN 0.400 nan 8.230 nan 0.000 0.432 100 T N -1.518 113.026 114.554 -0.017 0.000 2.915 100 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 100 T C 1.653 176.329 174.700 -0.040 0.000 1.071 100 T CA 1.787 63.874 62.100 -0.021 0.000 1.132 100 T CB -0.164 68.693 68.868 -0.017 0.000 0.878 100 T HN 0.514 nan 8.240 nan 0.000 0.479 101 T N 0.887 115.399 114.554 -0.070 0.000 2.857 101 T HA 0.017 4.366 4.350 -0.000 0.000 0.266 101 T C 1.960 176.610 174.700 -0.085 0.000 1.048 101 T CA 0.731 62.750 62.100 -0.136 0.000 1.139 101 T CB -0.242 68.468 68.868 -0.262 0.000 0.874 101 T HN 0.174 nan 8.240 nan 0.000 0.455 102 V N 0.824 120.718 119.914 -0.034 0.000 2.427 102 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 102 V C 2.692 178.803 176.094 0.028 0.000 1.051 102 V CA 1.294 63.603 62.300 0.015 0.000 1.048 102 V CB -0.587 31.222 31.823 -0.023 0.000 0.666 102 V HN 0.593 nan 8.190 nan 0.000 0.456 103 C N -0.635 118.674 119.300 0.015 0.000 2.435 103 C HA -0.060 4.400 4.460 -0.000 0.000 0.279 103 C C 2.614 177.645 174.990 0.069 0.000 1.321 103 C CA 0.933 59.973 59.018 0.037 0.000 1.752 103 C CB -0.953 26.801 27.740 0.023 0.000 1.959 103 C HN 0.642 nan 8.230 nan 0.000 0.500 104 L N 0.832 122.080 121.223 0.042 0.000 2.044 104 L HA -0.102 4.237 4.340 -0.000 0.000 0.205 104 L C 2.554 179.504 176.870 0.134 0.000 1.075 104 L CA 2.075 56.940 54.840 0.041 0.000 0.747 104 L CB -0.793 41.255 42.059 -0.018 0.000 0.903 104 L HN 0.221 nan 8.230 nan 0.000 0.435 105 T N -0.574 114.058 114.554 0.131 0.000 2.788 105 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 105 T C 1.242 176.067 174.700 0.208 0.000 1.044 105 T CA 1.283 63.495 62.100 0.186 0.000 1.139 105 T CB -0.566 68.424 68.868 0.204 0.000 0.867 105 T HN 0.556 nan 8.240 nan 0.000 0.454 106 G N 0.736 109.623 108.800 0.145 0.000 3.959 106 G HA2 0.319 4.279 3.960 -0.000 0.000 0.298 106 G HA3 0.319 4.279 3.960 -0.000 0.000 0.298 106 G C 0.802 175.713 174.900 0.018 0.000 1.211 106 G CA -0.422 44.709 45.100 0.051 0.000 1.001 106 G HN 0.618 nan 8.290 nan 0.000 0.561 107 Y N -0.688 119.600 120.300 -0.021 0.000 2.315 107 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 107 Y C 2.172 178.029 175.900 -0.071 0.000 1.154 107 Y CA 1.245 59.319 58.100 -0.042 0.000 1.229 107 Y CB -0.333 38.104 38.460 -0.037 0.000 0.980 107 Y HN 0.364 nan 8.280 nan 0.000 0.540 108 Q N 0.740 120.107 119.800 -0.722 0.000 2.297 108 Q HA -0.022 4.318 4.340 -0.000 0.000 0.204 108 Q C 1.083 176.903 176.000 -0.299 0.000 0.962 108 Q CA 1.256 56.732 55.803 -0.545 0.000 0.879 108 Q CB -0.009 28.355 28.738 -0.622 0.000 0.947 108 Q HN 0.605 nan 8.270 nan 0.000 0.462 109 K N -0.138 120.140 120.400 -0.202 0.000 2.414 109 K HA 0.166 4.486 4.320 -0.000 0.000 0.204 109 K C -0.635 175.961 176.600 -0.006 0.000 1.026 109 K CA -0.278 55.968 56.287 -0.068 0.000 1.108 109 K CB 0.682 33.184 32.500 0.003 0.000 0.855 109 K HN -0.032 nan 8.250 nan 0.000 0.517 110 L N 1.292 122.418 121.223 -0.161 0.000 2.305 110 L HA 0.345 4.685 4.340 -0.000 0.000 0.281 110 L C -1.021 175.665 176.870 -0.306 0.000 1.085 110 L CA -0.037 54.754 54.840 -0.081 0.000 0.813 110 L CB 0.184 42.228 42.059 -0.026 0.000 1.157 110 L HN -0.051 nan 8.230 nan 0.000 0.436 111 F N 5.690 125.697 119.950 0.096 0.000 2.539 111 F HA 0.498 5.025 4.527 -0.000 0.000 0.328 111 F C -0.140 175.671 175.800 0.018 0.000 1.148 111 F CA -0.540 57.528 58.000 0.112 0.000 0.940 111 F CB 1.119 40.255 39.000 0.226 0.000 1.194 111 F HN 0.180 nan 8.300 nan 0.000 0.438 112 I N 3.884 124.470 120.570 0.026 0.000 2.354 112 I HA 0.324 4.494 4.170 -0.000 0.000 0.292 112 I C -1.046 174.883 176.117 -0.313 0.000 0.989 112 I CA -0.557 60.717 61.300 -0.044 0.000 1.188 112 I CB 1.201 39.209 38.000 0.014 0.000 1.342 112 I HN 0.415 nan 8.210 nan 0.000 0.457 113 F N 6.948 126.879 119.950 -0.032 0.000 2.363 113 F HA 0.396 4.923 4.527 -0.000 0.000 0.366 113 F C -2.223 173.512 175.800 -0.108 0.000 1.083 113 F CA -2.374 55.541 58.000 -0.141 0.000 1.176 113 F CB 0.617 39.445 39.000 -0.285 0.000 1.432 113 F HN 0.193 nan 8.300 nan 0.000 0.482 114 P HA -0.022 nan 4.420 nan 0.000 0.266 114 P C -0.547 176.726 177.300 -0.045 0.000 1.195 114 P CA 0.117 63.239 63.100 0.036 0.000 0.768 114 P CB 0.552 32.299 31.700 0.078 0.000 0.838 115 N N 3.358 122.044 118.700 -0.024 0.000 2.542 115 N HA 0.496 5.236 4.740 -0.000 0.000 0.288 115 N C -1.313 174.191 175.510 -0.010 0.000 1.115 115 N CA -0.367 52.651 53.050 -0.052 0.000 0.924 115 N CB 0.874 39.326 38.487 -0.059 0.000 1.526 115 N HN 0.409 nan 8.380 nan 0.000 0.515 116 M N 0.886 120.480 119.600 -0.009 0.000 3.069 116 M HA 0.351 4.831 4.480 -0.000 0.000 0.274 116 M C -1.680 174.642 176.300 0.037 0.000 1.146 116 M CA -1.002 54.323 55.300 0.042 0.000 0.807 116 M CB 1.203 33.870 32.600 0.111 0.000 1.621 116 M HN 0.204 nan 8.290 nan 0.000 0.521 117 N N 0.854 119.589 118.700 0.059 0.000 2.479 117 N HA 0.091 4.831 4.740 -0.000 0.000 0.257 117 N C 0.487 176.050 175.510 0.088 0.000 1.232 117 N CA -0.011 53.071 53.050 0.053 0.000 0.920 117 N CB 1.238 39.757 38.487 0.053 0.000 1.105 117 N HN 0.792 nan 8.380 nan 0.000 0.444 118 I N 3.689 124.301 120.570 0.069 0.000 2.248 118 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 118 I C 2.504 178.722 176.117 0.168 0.000 1.107 118 I CA 1.504 62.875 61.300 0.118 0.000 1.373 118 I CB -0.356 37.687 38.000 0.071 0.000 1.055 118 I HN 0.695 nan 8.210 nan 0.000 0.418 119 R N -0.068 120.496 120.500 0.107 0.000 2.096 119 R HA -0.117 4.222 4.340 -0.000 0.000 0.235 119 R C 2.153 178.514 176.300 0.101 0.000 1.127 119 R CA 1.786 57.938 56.100 0.087 0.000 0.968 119 R CB -0.297 30.035 30.300 0.054 0.000 0.861 119 R HN 0.378 nan 8.270 nan 0.000 0.440 120 M N -1.100 118.576 119.600 0.127 0.000 2.254 120 M HA -0.151 4.329 4.480 -0.000 0.000 0.265 120 M C 1.955 178.357 176.300 0.169 0.000 1.066 120 M CA 1.338 56.715 55.300 0.129 0.000 1.123 120 M CB -0.437 32.243 32.600 0.133 0.000 1.388 120 M HN 0.363 nan 8.290 nan 0.000 0.425 121 W N 1.030 122.334 121.300 0.007 0.000 2.392 121 W HA -0.108 4.552 4.660 -0.000 0.000 0.279 121 W C 1.554 178.066 176.519 -0.011 0.000 1.225 121 W CA 1.434 58.780 57.345 0.002 0.000 1.233 121 W CB -0.140 29.323 29.460 0.003 0.000 1.122 121 W HN 0.245 nan 8.180 nan 0.000 0.561 122 G N 0.703 109.496 108.800 -0.010 0.000 2.920 122 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.208 122 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.208 122 G C 0.534 175.329 174.900 -0.175 0.000 1.159 122 G CA -0.366 44.655 45.100 -0.130 0.000 0.784 122 G HN 0.085 nan 8.290 nan 0.000 0.535 123 N N 1.102 119.713 118.700 -0.148 0.000 2.447 123 N HA 0.061 4.801 4.740 -0.000 0.000 0.263 123 N C -1.456 173.880 175.510 -0.290 0.000 1.226 123 N CA -1.123 51.834 53.050 -0.156 0.000 0.906 123 N CB 1.909 40.380 38.487 -0.027 0.000 1.060 123 N HN -0.105 nan 8.380 nan 0.000 0.468 124 P HA -0.094 nan 4.420 nan 0.000 0.215 124 P C 0.825 177.814 177.300 -0.518 0.000 1.153 124 P CA 1.515 64.267 63.100 -0.580 0.000 0.853 124 P CB 0.007 31.202 31.700 -0.841 0.000 0.788 125 F N -1.379 118.523 119.950 -0.079 0.000 2.186 125 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 125 F C 2.235 177.985 175.800 -0.083 0.000 1.090 125 F CA 0.326 58.285 58.000 -0.068 0.000 1.307 125 F CB -1.321 37.651 39.000 -0.048 0.000 1.019 125 F HN -0.137 nan 8.300 nan 0.000 0.489 126 L N 0.310 121.544 121.223 0.018 0.000 2.005 126 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 126 L C 2.426 179.207 176.870 -0.149 0.000 1.072 126 L CA 1.824 56.635 54.840 -0.049 0.000 0.744 126 L CB -0.973 41.036 42.059 -0.083 0.000 0.895 126 L HN 0.003 nan 8.230 nan 0.000 0.433 127 Q N 0.214 119.857 119.800 -0.262 0.000 2.096 127 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 127 Q C 2.346 178.240 176.000 -0.178 0.000 0.982 127 Q CA 2.038 57.658 55.803 -0.306 0.000 0.850 127 Q CB -0.451 28.073 28.738 -0.355 0.000 0.901 127 Q HN 0.614 nan 8.270 nan 0.000 0.422 128 K N 0.598 120.921 120.400 -0.130 0.000 2.097 128 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 128 K C 1.583 178.157 176.600 -0.043 0.000 1.049 128 K CA 1.408 57.651 56.287 -0.072 0.000 0.933 128 K CB -0.007 32.472 32.500 -0.035 0.000 0.717 128 K HN 0.250 nan 8.250 nan 0.000 0.442 129 N N 0.054 118.735 118.700 -0.032 0.000 2.270 129 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 129 N C 1.713 177.208 175.510 -0.024 0.000 1.016 129 N CA 0.887 53.928 53.050 -0.016 0.000 0.870 129 N CB 0.029 38.518 38.487 0.002 0.000 0.979 129 N HN 0.136 nan 8.380 nan 0.000 0.431 130 I N 1.142 121.682 120.570 -0.049 0.000 2.315 130 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 130 I C 1.422 177.525 176.117 -0.024 0.000 1.117 130 I CA 1.035 62.315 61.300 -0.033 0.000 1.404 130 I CB -0.183 37.772 38.000 -0.075 0.000 1.071 130 I HN 0.121 nan 8.210 nan 0.000 0.419 131 D N 0.703 121.077 120.400 -0.043 0.000 2.097 131 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 131 D C 2.025 178.314 176.300 -0.018 0.000 0.984 131 D CA 1.040 55.022 54.000 -0.030 0.000 0.826 131 D CB -0.354 40.421 40.800 -0.042 0.000 0.973 131 D HN 0.142 nan 8.370 nan 0.000 0.460 132 L N 0.767 121.979 121.223 -0.019 0.000 2.042 132 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 132 L C 2.199 179.064 176.870 -0.009 0.000 1.076 132 L CA 1.402 56.234 54.840 -0.014 0.000 0.749 132 L CB -0.582 41.468 42.059 -0.015 0.000 0.893 132 L HN 0.026 nan 8.230 nan 0.000 0.432 133 L N -0.947 120.274 121.223 -0.004 0.000 2.017 133 L HA -0.240 4.099 4.340 -0.000 0.000 0.208 133 L C 2.598 179.473 176.870 0.009 0.000 1.073 133 L CA 1.553 56.397 54.840 0.005 0.000 0.745 133 L CB -0.568 41.499 42.059 0.013 0.000 0.894 133 L HN 0.219 nan 8.230 nan 0.000 0.432 134 K N 0.240 120.647 120.400 0.011 0.000 2.057 134 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 134 K C 1.496 178.100 176.600 0.006 0.000 1.049 134 K CA 1.639 57.934 56.287 0.014 0.000 0.931 134 K CB -0.314 32.198 32.500 0.020 0.000 0.714 134 K HN 0.429 nan 8.250 nan 0.000 0.440 135 N N 0.918 119.619 118.700 0.002 0.000 2.575 135 N HA -0.034 4.706 4.740 -0.000 0.000 0.192 135 N C 0.186 175.698 175.510 0.003 0.000 1.200 135 N CA 0.003 53.053 53.050 -0.000 0.000 0.897 135 N CB 0.149 38.633 38.487 -0.005 0.000 0.990 135 N HN 0.170 nan 8.380 nan 0.000 0.449 136 N N 0.630 119.335 118.700 0.008 0.000 2.377 136 N HA 0.032 4.772 4.740 -0.000 0.000 0.259 136 N C -0.961 174.576 175.510 0.045 0.000 1.332 136 N CA 0.109 53.172 53.050 0.022 0.000 0.877 136 N CB 0.970 39.464 38.487 0.011 0.000 1.299 136 N HN -0.004 nan 8.380 nan 0.000 0.501 137 D N -0.364 120.045 120.400 0.015 0.000 3.068 137 D HA -0.127 4.513 4.640 -0.000 0.000 0.218 137 D C -0.669 175.601 176.300 -0.050 0.000 1.145 137 D CA 0.662 54.653 54.000 -0.015 0.000 0.896 137 D CB -0.985 39.813 40.800 -0.004 0.000 1.105 137 D HN 0.039 nan 8.370 nan 0.000 0.423 138 V N 0.457 120.355 119.914 -0.027 0.000 2.370 138 V HA 0.270 4.390 4.120 -0.000 0.000 0.279 138 V C 0.555 176.608 176.094 -0.068 0.000 1.029 138 V CA -0.638 61.627 62.300 -0.059 0.000 0.870 138 V CB 1.677 33.501 31.823 0.001 0.000 0.984 138 V HN -0.047 nan 8.190 nan 0.000 0.451 139 K N 4.054 124.355 120.400 -0.166 0.000 2.378 139 K HA 0.374 4.694 4.320 -0.000 0.000 0.288 139 K C -0.632 176.074 176.600 0.177 0.000 1.057 139 K CA 0.132 56.409 56.287 -0.017 0.000 0.971 139 K CB 0.824 33.177 32.500 -0.244 0.000 0.975 139 K HN 0.455 nan 8.250 nan 0.000 0.475 140 V N 4.957 125.004 119.914 0.222 0.000 2.376 140 V HA 0.158 4.278 4.120 -0.000 0.000 0.287 140 V C -0.707 175.387 176.094 0.001 0.000 1.015 140 V CA -1.109 61.246 62.300 0.090 0.000 0.834 140 V CB 0.352 32.222 31.823 0.079 0.000 1.001 140 V HN 0.625 nan 8.190 nan 0.000 0.428 141 Y N 3.513 123.446 120.300 -0.611 0.000 2.480 141 Y HA 0.195 4.745 4.550 -0.000 0.000 0.338 141 Y C 1.017 176.691 175.900 -0.377 0.000 1.220 141 Y CA 0.342 57.848 58.100 -0.990 0.000 1.430 141 Y CB 0.987 38.547 38.460 -1.498 0.000 1.311 141 Y HN 0.620 nan 8.280 nan 0.000 0.575 142 S N 8.384 123.712 115.700 -0.621 0.000 2.422 142 S HA 0.227 4.697 4.470 -0.000 0.000 0.283 142 S C -2.546 171.913 174.600 -0.234 0.000 1.163 142 S CA -1.163 56.858 58.200 -0.298 0.000 1.054 142 S CB 0.315 63.354 63.200 -0.268 0.000 0.967 142 S HN 0.489 nan 8.310 nan 0.000 0.499 143 P HA -0.003 nan 4.420 nan 0.000 0.260 143 P C -0.569 176.667 177.300 -0.105 0.000 1.172 143 P CA 0.142 63.136 63.100 -0.177 0.000 0.760 143 P CB 0.124 31.422 31.700 -0.671 0.000 0.773 144 D N 3.025 123.466 120.400 0.067 0.000 2.400 144 D HA 0.194 4.834 4.640 -0.000 0.000 0.238 144 D C 0.367 176.641 176.300 -0.044 0.000 1.157 144 D CA 0.713 54.738 54.000 0.040 0.000 0.889 144 D CB 0.228 41.087 40.800 0.098 0.000 1.199 144 D HN 0.219 nan 8.370 nan 0.000 0.436 145 M N 1.430 121.011 119.600 -0.031 0.000 2.457 145 M HA 0.425 4.905 4.480 -0.000 0.000 0.300 145 M C -0.984 175.314 176.300 -0.004 0.000 1.141 145 M CA -0.837 54.442 55.300 -0.035 0.000 0.901 145 M CB 2.065 34.640 32.600 -0.041 0.000 1.687 145 M HN 0.331 nan 8.290 nan 0.000 0.449 146 N N 1.163 119.866 118.700 0.006 0.000 2.331 146 N HA 0.290 5.030 4.740 -0.000 0.000 0.280 146 N C -1.590 173.949 175.510 0.048 0.000 1.155 146 N CA -0.681 52.385 53.050 0.026 0.000 0.822 146 N CB 2.556 41.059 38.487 0.026 0.000 1.619 146 N HN 0.610 nan 8.380 nan 0.000 0.476 147 K N 1.438 121.878 120.400 0.067 0.000 2.412 147 K HA 0.317 4.637 4.320 -0.000 0.000 0.284 147 K C -1.007 175.696 176.600 0.172 0.000 1.046 147 K CA 0.168 56.525 56.287 0.117 0.000 0.999 147 K CB 0.123 32.683 32.500 0.100 0.000 0.941 147 K HN 0.459 nan 8.250 nan 0.000 0.474 148 S N 4.104 119.921 115.700 0.195 0.000 2.546 148 S HA 0.395 4.864 4.470 -0.000 0.000 0.274 148 S C -1.402 173.277 174.600 0.133 0.000 1.121 148 S CA -0.898 57.411 58.200 0.182 0.000 0.887 148 S CB 0.532 63.786 63.200 0.089 0.000 1.094 148 S HN 0.480 nan 8.310 nan 0.000 0.474 149 F N 3.161 123.024 119.950 -0.146 0.000 2.456 149 F HA 0.431 4.958 4.527 -0.000 0.000 0.358 149 F C 0.423 176.093 175.800 -0.217 0.000 1.095 149 F CA -0.211 57.525 58.000 -0.440 0.000 1.216 149 F CB 0.760 39.412 39.000 -0.581 0.000 1.125 149 F HN 0.725 nan 8.300 nan 0.000 0.549 150 E N 6.072 125.741 120.200 -0.884 0.000 2.101 150 E HA 0.244 4.594 4.350 -0.000 0.000 0.260 150 E C 0.512 176.658 176.600 -0.756 0.000 0.897 150 E CA -0.498 55.560 56.400 -0.569 0.000 0.744 150 E CB 0.614 30.102 29.700 -0.353 0.000 1.140 150 E HN 0.699 nan 8.360 nan 0.000 0.419 151 I N 2.982 123.302 120.570 -0.417 0.000 2.335 151 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 151 I C 2.103 178.114 176.117 -0.178 0.000 1.129 151 I CA 0.952 62.125 61.300 -0.211 0.000 1.402 151 I CB -0.557 37.440 38.000 -0.006 0.000 1.069 151 I HN 0.429 nan 8.210 nan 0.000 0.424 152 S N 0.631 116.231 115.700 -0.166 0.000 2.365 152 S HA -0.227 4.242 4.470 -0.000 0.000 0.221 152 S C 2.106 176.634 174.600 -0.119 0.000 1.037 152 S CA 2.174 60.308 58.200 -0.110 0.000 1.060 152 S CB -0.653 62.491 63.200 -0.092 0.000 0.974 152 S HN 0.686 nan 8.310 nan 0.000 0.427 153 S N 0.158 115.757 115.700 -0.169 0.000 2.528 153 S HA 0.351 4.821 4.470 -0.000 0.000 0.219 153 S C 1.472 175.971 174.600 -0.168 0.000 0.985 153 S CA 0.636 58.752 58.200 -0.140 0.000 0.914 153 S CB -0.096 63.029 63.200 -0.125 0.000 0.776 153 S HN 0.941 nan 8.310 nan 0.000 0.526 154 G N 1.400 110.016 108.800 -0.308 0.000 2.198 154 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 154 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 154 G C -0.007 174.738 174.900 -0.258 0.000 1.025 154 G CA 0.242 45.188 45.100 -0.256 0.000 0.769 154 G HN 0.627 nan 8.290 nan 0.000 0.507 155 R N -1.706 118.506 120.500 -0.481 0.000 2.837 155 R HA 0.556 4.895 4.340 -0.000 0.000 0.271 155 R C -0.931 175.175 176.300 -0.322 0.000 0.993 155 R CA -1.024 54.960 56.100 -0.193 0.000 0.931 155 R CB 1.159 31.428 30.300 -0.052 0.000 1.206 155 R HN 0.112 nan 8.270 nan 0.000 0.474 156 Y N 1.094 121.407 120.300 0.021 0.000 2.393 156 Y HA 0.239 4.789 4.550 -0.000 0.000 0.338 156 Y C 0.421 176.321 175.900 0.000 0.000 1.029 156 Y CA 0.142 58.280 58.100 0.064 0.000 1.239 156 Y CB 0.772 39.318 38.460 0.144 0.000 1.170 156 Y HN 0.217 nan 8.280 nan 0.000 0.515 157 K N 1.907 122.355 120.400 0.081 0.000 2.340 157 K HA 0.325 4.644 4.320 -0.000 0.000 0.244 157 K C -0.885 175.755 176.600 0.067 0.000 0.973 157 K CA -0.817 55.498 56.287 0.048 0.000 0.828 157 K CB 1.168 33.658 32.500 -0.016 0.000 1.226 157 K HN 0.667 nan 8.250 nan 0.000 0.437 158 N N 2.288 121.020 118.700 0.052 0.000 2.422 158 N HA 0.148 4.887 4.740 -0.000 0.000 0.264 158 N C -1.070 174.453 175.510 0.023 0.000 1.063 158 N CA -0.278 52.798 53.050 0.044 0.000 0.959 158 N CB 0.409 38.919 38.487 0.037 0.000 1.087 158 N HN 0.413 nan 8.380 nan 0.000 0.483 159 N N 2.928 121.638 118.700 0.015 0.000 2.417 159 N HA 0.362 5.102 4.740 -0.000 0.000 0.300 159 N C -0.391 175.097 175.510 -0.035 0.000 1.102 159 N CA -0.418 52.629 53.050 -0.005 0.000 0.886 159 N CB 1.926 40.416 38.487 0.004 0.000 1.203 159 N HN 0.429 nan 8.380 nan 0.000 0.496 160 I N 1.220 121.749 120.570 -0.068 0.000 2.496 160 I HA 0.050 4.220 4.170 -0.000 0.000 0.285 160 I C 0.926 177.000 176.117 -0.071 0.000 1.080 160 I CA 0.150 61.377 61.300 -0.122 0.000 1.404 160 I CB 0.732 38.606 38.000 -0.211 0.000 1.403 160 I HN 0.518 nan 8.210 nan 0.000 0.539 161 T N 4.082 118.600 114.554 -0.060 0.000 2.930 161 T HA 0.520 4.870 4.350 -0.000 0.000 0.290 161 T C -0.118 174.567 174.700 -0.026 0.000 1.052 161 T CA -1.153 60.930 62.100 -0.027 0.000 1.017 161 T CB 1.682 70.546 68.868 -0.007 0.000 1.137 161 T HN 0.226 nan 8.240 nan 0.000 0.511 162 M N 1.812 121.407 119.600 -0.008 0.000 2.238 162 M HA 0.287 4.767 4.480 -0.000 0.000 0.347 162 M C -2.132 174.170 176.300 0.004 0.000 1.173 162 M CA -1.867 53.433 55.300 0.000 0.000 1.147 162 M CB -0.219 32.422 32.600 0.068 0.000 1.547 162 M HN 0.517 nan 8.290 nan 0.000 0.455 163 P HA -0.028 nan 4.420 nan 0.000 0.267 163 P C -0.617 176.664 177.300 -0.032 0.000 1.195 163 P CA 0.152 63.167 63.100 -0.141 0.000 0.773 163 P CB 0.359 31.799 31.700 -0.434 0.000 0.837 164 N N 1.511 120.182 118.700 -0.048 0.000 2.509 164 N HA 0.112 4.852 4.740 -0.000 0.000 0.287 164 N C 1.166 176.628 175.510 -0.080 0.000 1.121 164 N CA -0.308 52.709 53.050 -0.054 0.000 0.977 164 N CB 0.243 38.726 38.487 -0.007 0.000 1.167 164 N HN 0.162 nan 8.380 nan 0.000 0.476 165 I N 1.622 122.113 120.570 -0.132 0.000 2.151 165 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 165 I C 1.994 178.054 176.117 -0.095 0.000 1.080 165 I CA 1.459 62.678 61.300 -0.135 0.000 1.339 165 I CB -0.900 37.007 38.000 -0.155 0.000 1.039 165 I HN 0.796 nan 8.210 nan 0.000 0.409 166 E N 0.975 121.141 120.200 -0.057 0.000 2.051 166 E HA -0.243 4.106 4.350 -0.000 0.000 0.192 166 E C 1.881 178.495 176.600 0.023 0.000 0.991 166 E CA 1.605 57.991 56.400 -0.024 0.000 0.799 166 E CB -0.093 29.609 29.700 0.004 0.000 0.748 166 E HN 0.562 nan 8.360 nan 0.000 0.449 167 N N -0.182 118.553 118.700 0.058 0.000 2.289 167 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 167 N C 1.941 177.572 175.510 0.200 0.000 1.016 167 N CA 1.195 54.347 53.050 0.170 0.000 0.872 167 N CB 0.106 38.715 38.487 0.202 0.000 0.973 167 N HN 0.168 nan 8.380 nan 0.000 0.433 168 V N -1.414 118.517 119.914 0.028 0.000 2.446 168 V HA -0.027 4.093 4.120 -0.000 0.000 0.244 168 V C 1.927 178.075 176.094 0.090 0.000 1.039 168 V CA 1.038 63.340 62.300 0.003 0.000 1.045 168 V CB -0.800 30.816 31.823 -0.344 0.000 0.681 168 V HN 0.163 nan 8.190 nan 0.000 0.459 169 L N 0.952 122.158 121.223 -0.027 0.000 2.017 169 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 169 L C 2.687 179.529 176.870 -0.045 0.000 1.073 169 L CA 2.454 57.237 54.840 -0.095 0.000 0.745 169 L CB -0.954 40.969 42.059 -0.226 0.000 0.894 169 L HN 0.421 nan 8.230 nan 0.000 0.432 170 N N -0.373 118.352 118.700 0.043 0.000 2.043 170 N HA -0.252 4.488 4.740 -0.000 0.000 0.193 170 N C 1.854 177.459 175.510 0.158 0.000 1.037 170 N CA 1.292 54.394 53.050 0.087 0.000 0.851 170 N CB -0.204 38.362 38.487 0.132 0.000 1.027 170 N HN 0.139 nan 8.380 nan 0.000 0.422 171 F N 1.586 121.632 119.950 0.160 0.000 2.216 171 F HA -0.125 4.402 4.527 -0.000 0.000 0.300 171 F C 1.927 177.835 175.800 0.181 0.000 1.085 171 F CA 0.876 59.019 58.000 0.239 0.000 1.326 171 F CB -0.104 39.167 39.000 0.451 0.000 1.027 171 F HN -0.195 nan 8.300 nan 0.000 0.497 172 V N -0.249 119.681 119.914 0.028 0.000 2.302 172 V HA -0.216 3.904 4.120 -0.000 0.000 0.243 172 V C 2.264 178.213 176.094 -0.241 0.000 1.036 172 V CA 1.100 63.145 62.300 -0.426 0.000 1.020 172 V CB -0.563 30.936 31.823 -0.540 0.000 0.657 172 V HN 0.200 nan 8.190 nan 0.000 0.453 173 L N -0.200 120.908 121.223 -0.193 0.000 2.156 173 L HA 0.058 4.397 4.340 -0.000 0.000 0.208 173 L C 1.096 177.955 176.870 -0.019 0.000 1.095 173 L CA 1.084 55.837 54.840 -0.145 0.000 0.770 173 L CB -1.717 40.127 42.059 -0.357 0.000 0.914 173 L HN 0.374 nan 8.230 nan 0.000 0.439 174 N N 0.000 118.688 118.700 -0.019 0.000 1.763 174 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 174 N CA 0.000 53.053 53.050 0.006 0.000 0.885 174 N CB 0.000 38.497 38.487 0.017 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667