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 2c5q_1_E DATA FIRST_RESID 2 DATA SEQUENCE SDLQKLQRFS TCDISDGLLN VYNIPTGGYF PNLTAISPPQ NSSIVGTAYT DATA SEQUENCE VLFAPIDDPR PAVNYIDSVP PNSILVLALE PHLQSQFHPF IKITQAMYGG DATA SEQUENCE LMSTRAQYLK SNGTVVFGRI RDVDEHRTLN HPVFAYGVGS CAPKAVVKAV DATA SEQUENCE GTNVQLKILT SDGVTQTIXP GDYIAGDNNG IVRIPVQETD ISKLVTYIEK DATA SEQUENCE SIEVDLLVSE DIKNGIPAKQ AQNDRRSVLK KYIH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.574 174.600 -0.043 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 D N 0.398 120.780 120.400 -0.031 0.000 2.133 3 D HA -0.104 4.535 4.640 -0.001 0.000 0.192 3 D C 1.767 177.921 176.300 -0.244 0.000 1.001 3 D CA 1.671 55.602 54.000 -0.116 0.000 0.844 3 D CB -0.256 40.500 40.800 -0.073 0.000 0.944 3 D HN 0.396 nan 8.370 nan 0.000 0.447 4 L N 0.778 121.896 121.223 -0.174 0.000 2.056 4 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 4 L C 2.187 178.955 176.870 -0.171 0.000 1.078 4 L CA 1.628 56.360 54.840 -0.180 0.000 0.749 4 L CB -0.507 41.545 42.059 -0.010 0.000 0.901 4 L HN 0.023 nan 8.230 nan 0.000 0.433 5 Q N -0.816 118.908 119.800 -0.127 0.000 2.124 5 Q HA -0.232 4.107 4.340 -0.001 0.000 0.202 5 Q C 2.171 178.042 176.000 -0.215 0.000 0.977 5 Q CA 1.782 57.505 55.803 -0.132 0.000 0.850 5 Q CB -0.113 28.574 28.738 -0.084 0.000 0.901 5 Q HN 0.497 nan 8.270 nan 0.000 0.429 6 K N 0.454 120.708 120.400 -0.244 0.000 2.026 6 K HA -0.108 4.212 4.320 -0.001 0.000 0.208 6 K C 2.038 178.172 176.600 -0.777 0.000 1.048 6 K CA 0.998 57.066 56.287 -0.366 0.000 0.929 6 K CB -0.119 32.253 32.500 -0.213 0.000 0.713 6 K HN 0.175 nan 8.250 nan 0.000 0.439 7 L N 0.959 121.819 121.223 -0.604 0.000 2.191 7 L HA -0.186 4.154 4.340 -0.001 0.000 0.212 7 L C 2.562 179.133 176.870 -0.498 0.000 1.103 7 L CA 0.808 55.274 54.840 -0.623 0.000 0.769 7 L CB -0.290 41.567 42.059 -0.338 0.000 0.908 7 L HN 0.187 nan 8.230 nan 0.000 0.438 8 Q N 0.239 119.824 119.800 -0.359 0.000 2.364 8 Q HA -0.160 4.180 4.340 -0.001 0.000 0.209 8 Q C 1.950 177.830 176.000 -0.200 0.000 0.977 8 Q CA 1.262 56.941 55.803 -0.208 0.000 0.885 8 Q CB 0.039 28.692 28.738 -0.142 0.000 0.941 8 Q HN 0.179 nan 8.270 nan 0.000 0.464 9 R N -0.723 119.560 120.500 -0.362 0.000 2.299 9 R HA 0.149 4.488 4.340 -0.001 0.000 0.197 9 R C -0.193 176.130 176.300 0.039 0.000 0.971 9 R CA 0.207 56.186 56.100 -0.201 0.000 1.030 9 R CB -0.062 30.098 30.300 -0.235 0.000 0.932 9 R HN 0.251 nan 8.270 nan 0.000 0.477 10 F N 0.488 120.431 119.950 -0.011 0.000 2.432 10 F HA 0.247 4.774 4.527 -0.001 0.000 0.329 10 F C 1.228 177.030 175.800 0.003 0.000 1.076 10 F CA -1.304 56.693 58.000 -0.006 0.000 1.018 10 F CB 1.268 40.265 39.000 -0.005 0.000 1.201 10 F HN -0.153 nan 8.300 nan 0.000 0.489 11 S N -0.726 115.099 115.700 0.208 0.000 2.632 11 S HA 0.093 4.562 4.470 -0.001 0.000 0.267 11 S C 1.073 175.744 174.600 0.118 0.000 1.276 11 S CA -0.085 58.189 58.200 0.123 0.000 0.998 11 S CB 1.356 64.601 63.200 0.075 0.000 0.953 11 S HN 0.799 nan 8.310 nan 0.000 0.547 12 T N -1.361 113.249 114.554 0.093 0.000 2.833 12 T HA -0.137 4.213 4.350 -0.001 0.000 0.269 12 T C 1.864 176.601 174.700 0.062 0.000 1.054 12 T CA 1.349 63.505 62.100 0.093 0.000 1.135 12 T CB -1.394 67.537 68.868 0.107 0.000 0.869 12 T HN 0.679 nan 8.240 nan 0.000 0.466 13 C N 2.126 121.444 119.300 0.030 0.000 2.429 13 C HA -0.041 4.419 4.460 -0.001 0.000 0.277 13 C C 2.662 177.644 174.990 -0.012 0.000 1.262 13 C CA 0.495 59.507 59.018 -0.010 0.000 1.733 13 C CB -1.009 26.718 27.740 -0.022 0.000 2.010 13 C HN 0.573 nan 8.230 nan 0.000 0.483 14 D N 1.178 121.567 120.400 -0.017 0.000 2.097 14 D HA -0.091 4.549 4.640 -0.001 0.000 0.195 14 D C 1.908 178.161 176.300 -0.078 0.000 0.989 14 D CA 1.202 55.151 54.000 -0.086 0.000 0.827 14 D CB -0.445 40.256 40.800 -0.165 0.000 0.966 14 D HN 0.470 nan 8.370 nan 0.000 0.456 15 I N 0.950 121.517 120.570 -0.004 0.000 2.226 15 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 15 I C 2.399 178.551 176.117 0.059 0.000 1.100 15 I CA 0.876 62.208 61.300 0.052 0.000 1.374 15 I CB -0.183 37.894 38.000 0.129 0.000 1.057 15 I HN -0.123 nan 8.210 nan 0.000 0.413 16 S N 0.283 116.015 115.700 0.052 0.000 2.399 16 S HA -0.179 4.290 4.470 -0.001 0.000 0.231 16 S C 1.560 176.176 174.600 0.027 0.000 1.022 16 S CA 1.251 59.477 58.200 0.045 0.000 0.983 16 S CB -0.318 62.892 63.200 0.016 0.000 0.803 16 S HN 0.426 nan 8.310 nan 0.000 0.480 17 D N 1.222 121.635 120.400 0.022 0.000 2.144 17 D HA -0.045 4.594 4.640 -0.001 0.000 0.199 17 D C 2.111 178.449 176.300 0.063 0.000 0.984 17 D CA 1.229 55.257 54.000 0.047 0.000 0.834 17 D CB -0.731 40.104 40.800 0.058 0.000 0.955 17 D HN 0.468 nan 8.370 nan 0.000 0.465 18 G N 0.485 109.328 108.800 0.072 0.000 2.394 18 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.215 18 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.215 18 G C 1.783 176.664 174.900 -0.031 0.000 1.165 18 G CA 0.142 45.250 45.100 0.013 0.000 0.784 18 G HN 0.242 nan 8.290 nan 0.000 0.535 19 L N -0.280 120.981 121.223 0.063 0.000 2.093 19 L HA 0.011 4.350 4.340 -0.001 0.000 0.208 19 L C 2.671 179.580 176.870 0.065 0.000 1.085 19 L CA 0.408 55.319 54.840 0.119 0.000 0.755 19 L CB -0.376 41.746 42.059 0.105 0.000 0.904 19 L HN 0.230 nan 8.230 nan 0.000 0.435 20 L N -0.065 121.164 121.223 0.010 0.000 2.027 20 L HA -0.158 4.182 4.340 -0.001 0.000 0.206 20 L C 2.154 178.983 176.870 -0.068 0.000 1.074 20 L CA 1.888 56.720 54.840 -0.014 0.000 0.745 20 L CB -0.639 41.412 42.059 -0.013 0.000 0.898 20 L HN 0.241 nan 8.230 nan 0.000 0.433 21 N N -1.183 117.425 118.700 -0.154 0.000 2.402 21 N HA 0.001 4.740 4.740 -0.001 0.000 0.174 21 N C 1.714 176.997 175.510 -0.380 0.000 1.027 21 N CA 1.338 54.243 53.050 -0.241 0.000 0.891 21 N CB 0.233 38.575 38.487 -0.243 0.000 1.016 21 N HN 0.274 nan 8.380 nan 0.000 0.439 22 V N -0.207 119.399 119.914 -0.513 0.000 2.535 22 V HA -0.074 4.046 4.120 -0.001 0.000 0.246 22 V C 0.918 176.636 176.094 -0.627 0.000 1.045 22 V CA 1.241 63.173 62.300 -0.614 0.000 1.058 22 V CB -0.377 31.031 31.823 -0.691 0.000 0.689 22 V HN 0.229 nan 8.190 nan 0.000 0.461 23 Y N -0.778 119.451 120.300 -0.117 0.000 2.557 23 Y HA 0.337 4.886 4.550 -0.001 0.000 0.247 23 Y C 1.201 177.071 175.900 -0.049 0.000 1.164 23 Y CA -0.175 57.888 58.100 -0.062 0.000 1.218 23 Y CB 0.160 38.597 38.460 -0.037 0.000 1.210 23 Y HN 0.318 nan 8.280 nan 0.000 0.529 24 N N 0.999 119.715 118.700 0.027 0.000 2.735 24 N HA -0.179 4.560 4.740 -0.001 0.000 0.248 24 N C -1.185 174.344 175.510 0.032 0.000 1.083 24 N CA 0.333 53.389 53.050 0.011 0.000 0.703 24 N CB -1.075 37.414 38.487 0.004 0.000 1.005 24 N HN 0.127 nan 8.380 nan 0.000 0.550 25 I N 1.331 121.931 120.570 0.049 0.000 2.308 25 I HA 0.166 4.335 4.170 -0.001 0.000 0.293 25 I C -0.970 175.157 176.117 0.016 0.000 1.078 25 I CA -1.925 59.397 61.300 0.037 0.000 1.292 25 I CB 0.722 38.754 38.000 0.053 0.000 1.423 25 I HN 0.037 nan 8.210 nan 0.000 0.493 26 P HA -0.097 nan 4.420 nan 0.000 0.220 26 P C 1.181 178.478 177.300 -0.005 0.000 1.148 26 P CA 1.246 64.344 63.100 -0.004 0.000 0.803 26 P CB 0.026 31.721 31.700 -0.009 0.000 0.782 27 T N -5.537 109.015 114.554 -0.005 0.000 3.107 27 T HA 0.343 4.692 4.350 -0.001 0.000 0.249 27 T C 1.484 176.203 174.700 0.032 0.000 1.096 27 T CA 0.441 62.543 62.100 0.004 0.000 1.012 27 T CB -1.011 67.844 68.868 -0.021 0.000 0.977 27 T HN 0.216 nan 8.240 nan 0.000 0.527 28 G N 1.227 110.046 108.800 0.032 0.000 2.203 28 G HA2 0.048 4.007 3.960 -0.001 0.000 0.263 28 G HA3 0.048 4.007 3.960 -0.001 0.000 0.263 28 G C 1.077 176.039 174.900 0.103 0.000 1.012 28 G CA 0.336 45.469 45.100 0.055 0.000 0.749 28 G HN 1.784 nan 8.290 nan 0.000 0.512 29 G N -1.908 106.949 108.800 0.095 0.000 2.153 29 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.252 29 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.252 29 G C 0.302 175.346 174.900 0.240 0.000 0.994 29 G CA 0.849 46.040 45.100 0.152 0.000 0.698 29 G HN 1.815 nan 8.290 nan 0.000 0.521 30 Y N -0.487 119.810 120.300 -0.006 0.000 2.346 30 Y HA 0.550 5.099 4.550 -0.001 0.000 0.330 30 Y C -0.135 175.690 175.900 -0.124 0.000 1.178 30 Y CA -0.848 57.267 58.100 0.025 0.000 1.331 30 Y CB 0.446 38.898 38.460 -0.013 0.000 1.253 30 Y HN 0.014 nan 8.280 nan 0.000 0.529 31 F N 7.669 127.314 119.950 -0.509 0.000 2.366 31 F HA 0.374 4.900 4.527 -0.001 0.000 0.366 31 F C -2.150 173.193 175.800 -0.762 0.000 1.096 31 F CA -2.522 55.239 58.000 -0.398 0.000 1.060 31 F CB 0.944 39.911 39.000 -0.056 0.000 1.282 31 F HN 0.362 nan 8.300 nan 0.000 0.450 32 P HA 0.256 nan 4.420 nan 0.000 0.278 32 P C -0.692 176.498 177.300 -0.183 0.000 1.258 32 P CA -0.259 62.566 63.100 -0.457 0.000 0.811 32 P CB 1.114 32.749 31.700 -0.107 0.000 1.063 33 N N -2.444 116.221 118.700 -0.059 0.000 2.901 33 N HA -0.146 4.593 4.740 -0.001 0.000 0.248 33 N C -0.507 175.100 175.510 0.161 0.000 1.044 33 N CA 0.050 53.095 53.050 -0.008 0.000 0.847 33 N CB -1.952 36.217 38.487 -0.531 0.000 1.127 33 N HN 0.321 nan 8.380 nan 0.000 0.562 34 L N 0.639 121.912 121.223 0.083 0.000 2.357 34 L HA 0.505 4.844 4.340 -0.001 0.000 0.273 34 L C 0.587 177.552 176.870 0.157 0.000 1.080 34 L CA -0.084 54.791 54.840 0.058 0.000 0.803 34 L CB 1.339 43.309 42.059 -0.148 0.000 1.174 34 L HN -0.016 nan 8.230 nan 0.000 0.443 35 T N 1.310 115.940 114.554 0.126 0.000 2.829 35 T HA 0.482 4.831 4.350 -0.001 0.000 0.280 35 T C -0.049 174.586 174.700 -0.108 0.000 0.999 35 T CA -0.565 61.576 62.100 0.068 0.000 0.983 35 T CB 1.685 70.592 68.868 0.065 0.000 0.968 35 T HN 0.634 nan 8.240 nan 0.000 0.446 36 A N 4.281 126.916 122.820 -0.309 0.000 2.666 36 A HA 0.305 4.624 4.320 -0.001 0.000 0.301 36 A C 1.452 178.794 177.584 -0.404 0.000 1.470 36 A CA -0.381 51.176 52.037 -0.800 0.000 1.159 36 A CB -0.786 17.698 19.000 -0.860 0.000 1.116 36 A HN 0.794 nan 8.150 nan 0.000 0.548 37 I N 1.125 121.503 120.570 -0.320 0.000 2.252 37 I HA -0.060 4.109 4.170 -0.001 0.000 0.245 37 I C 1.426 177.459 176.117 -0.139 0.000 1.102 37 I CA 1.344 62.546 61.300 -0.164 0.000 1.385 37 I CB -0.907 37.022 38.000 -0.118 0.000 1.064 37 I HN 0.508 nan 8.210 nan 0.000 0.414 38 S N 2.783 118.369 115.700 -0.190 0.000 2.577 38 S HA 0.441 4.911 4.470 -0.001 0.000 0.294 38 S C -2.479 172.000 174.600 -0.201 0.000 1.161 38 S CA -1.506 56.629 58.200 -0.109 0.000 1.143 38 S CB 0.733 63.933 63.200 -0.000 0.000 0.991 38 S HN -0.119 nan 8.310 nan 0.000 0.475 39 P HA 0.360 nan 4.420 nan 0.000 0.276 39 P C -2.634 174.603 177.300 -0.105 0.000 1.244 39 P CA -1.564 61.408 63.100 -0.212 0.000 0.801 39 P CB -0.282 31.335 31.700 -0.138 0.000 1.006 40 P HA 0.087 nan 4.420 nan 0.000 0.269 40 P C 0.571 177.873 177.300 0.004 0.000 1.215 40 P CA 0.180 63.281 63.100 0.001 0.000 0.780 40 P CB 0.703 32.437 31.700 0.057 0.000 0.898 41 Q N 0.390 120.197 119.800 0.011 0.000 2.083 41 Q HA -0.069 4.270 4.340 -0.001 0.000 0.198 41 Q C 0.932 176.941 176.000 0.016 0.000 0.969 41 Q CA 1.097 56.908 55.803 0.014 0.000 0.838 41 Q CB -0.030 28.719 28.738 0.018 0.000 0.900 41 Q HN 0.530 nan 8.270 nan 0.000 0.436 42 N N -0.563 118.149 118.700 0.019 0.000 2.327 42 N HA -0.008 4.731 4.740 -0.001 0.000 0.285 42 N C 1.203 176.730 175.510 0.029 0.000 1.299 42 N CA 0.756 53.818 53.050 0.020 0.000 0.944 42 N CB -0.131 38.366 38.487 0.016 0.000 1.067 42 N HN 0.064 nan 8.380 nan 0.000 0.514 43 S N -1.125 114.594 115.700 0.032 0.000 2.362 43 S HA 0.022 4.491 4.470 -0.001 0.000 0.221 43 S C 0.967 175.607 174.600 0.067 0.000 1.032 43 S CA 0.454 58.681 58.200 0.045 0.000 0.973 43 S CB -0.313 62.912 63.200 0.041 0.000 0.849 43 S HN 0.682 nan 8.310 nan 0.000 0.465 44 S N 1.169 116.904 115.700 0.059 0.000 2.661 44 S HA 0.764 5.233 4.470 -0.001 0.000 0.285 44 S C -0.685 173.947 174.600 0.054 0.000 1.138 44 S CA -1.175 57.068 58.200 0.072 0.000 0.855 44 S CB 1.441 64.672 63.200 0.052 0.000 1.136 44 S HN 0.703 nan 8.310 nan 0.000 0.484 45 I N -0.750 119.852 120.570 0.054 0.000 2.530 45 I HA 0.938 5.107 4.170 -0.001 0.000 0.297 45 I C -1.377 174.733 176.117 -0.012 0.000 1.011 45 I CA -1.208 60.105 61.300 0.022 0.000 1.107 45 I CB 1.818 39.842 38.000 0.041 0.000 1.285 45 I HN 0.472 nan 8.210 nan 0.000 0.436 46 V N 3.792 123.702 119.914 -0.008 0.000 2.888 46 V HA 0.985 5.105 4.120 -0.001 0.000 0.309 46 V C 0.207 176.323 176.094 0.037 0.000 1.114 46 V CA -0.194 62.106 62.300 0.001 0.000 0.940 46 V CB 1.537 33.343 31.823 -0.029 0.000 1.021 46 V HN 1.226 nan 8.190 nan 0.000 0.426 47 G N 1.150 110.001 108.800 0.085 0.000 2.495 47 G HA2 0.616 4.576 3.960 -0.001 0.000 0.294 47 G HA3 0.616 4.576 3.960 -0.001 0.000 0.294 47 G C -0.718 174.270 174.900 0.147 0.000 1.397 47 G CA 0.031 45.203 45.100 0.119 0.000 0.790 47 G HN 0.861 nan 8.290 nan 0.000 0.486 48 T N -1.109 113.495 114.554 0.085 0.000 2.856 48 T HA 0.640 4.990 4.350 -0.001 0.000 0.292 48 T C 0.586 175.284 174.700 -0.002 0.000 0.980 48 T CA 0.348 62.428 62.100 -0.033 0.000 1.091 48 T CB 1.572 70.385 68.868 -0.092 0.000 0.936 48 T HN 1.660 nan 8.240 nan 0.000 0.503 49 A N 3.221 126.017 122.820 -0.041 0.000 2.444 49 A HA 0.347 4.667 4.320 -0.001 0.000 0.273 49 A C -0.486 177.137 177.584 0.066 0.000 1.136 49 A CA -0.574 51.456 52.037 -0.012 0.000 0.799 49 A CB -0.588 18.367 19.000 -0.076 0.000 1.081 49 A HN 0.974 nan 8.150 nan 0.000 0.509 50 Y N 3.766 124.047 120.300 -0.032 0.000 2.417 50 Y HA 0.435 4.985 4.550 -0.001 0.000 0.336 50 Y C 0.642 176.533 175.900 -0.016 0.000 0.961 50 Y CA -0.416 57.679 58.100 -0.008 0.000 1.215 50 Y CB 0.918 39.397 38.460 0.033 0.000 1.120 50 Y HN 0.731 nan 8.280 nan 0.000 0.499 51 T N 3.032 117.383 114.554 -0.338 0.000 2.882 51 T HA 0.677 5.026 4.350 -0.001 0.000 0.287 51 T C -0.761 173.682 174.700 -0.429 0.000 0.992 51 T CA -0.684 61.231 62.100 -0.308 0.000 1.076 51 T CB 1.536 70.290 68.868 -0.190 0.000 0.961 51 T HN 0.346 nan 8.240 nan 0.000 0.490 52 V N 3.815 123.534 119.914 -0.325 0.000 2.577 52 V HA 0.515 4.635 4.120 -0.001 0.000 0.303 52 V C -0.657 175.369 176.094 -0.113 0.000 1.042 52 V CA -0.986 61.130 62.300 -0.307 0.000 0.872 52 V CB 1.518 33.042 31.823 -0.499 0.000 0.998 52 V HN 0.944 nan 8.190 nan 0.000 0.423 53 L N 5.232 126.392 121.223 -0.105 0.000 2.282 53 L HA 0.696 5.035 4.340 -0.001 0.000 0.288 53 L C -1.025 175.848 176.870 0.005 0.000 1.033 53 L CA 0.207 55.045 54.840 -0.004 0.000 0.807 53 L CB 0.900 42.936 42.059 -0.038 0.000 1.209 53 L HN 0.479 nan 8.230 nan 0.000 0.423 54 F N 3.952 123.861 119.950 -0.069 0.000 2.450 54 F HA 0.815 5.341 4.527 -0.001 0.000 0.332 54 F C 0.435 176.227 175.800 -0.014 0.000 1.093 54 F CA -0.294 57.688 58.000 -0.031 0.000 1.003 54 F CB 1.990 40.976 39.000 -0.024 0.000 1.151 54 F HN 0.669 nan 8.300 nan 0.000 0.474 55 A N 3.357 126.275 122.820 0.163 0.000 2.527 55 A HA 0.820 5.139 4.320 -0.001 0.000 0.293 55 A C -2.932 174.727 177.584 0.126 0.000 1.117 55 A CA -2.142 49.967 52.037 0.120 0.000 0.723 55 A CB 1.467 20.517 19.000 0.083 0.000 1.313 55 A HN 0.395 nan 8.150 nan 0.000 0.411 56 P HA 0.082 nan 4.420 nan 0.000 0.266 56 P C 0.954 178.308 177.300 0.091 0.000 1.193 56 P CA -0.026 63.145 63.100 0.118 0.000 0.770 56 P CB 0.172 31.960 31.700 0.147 0.000 0.836 57 I N 0.651 121.270 120.570 0.081 0.000 2.567 57 I HA -0.175 3.994 4.170 -0.001 0.000 0.257 57 I C 1.105 177.250 176.117 0.048 0.000 1.184 57 I CA 1.566 62.903 61.300 0.062 0.000 1.451 57 I CB -1.509 36.527 38.000 0.060 0.000 1.089 57 I HN 0.202 nan 8.210 nan 0.000 0.441 58 D N -0.101 120.330 120.400 0.051 0.000 2.340 58 D HA -0.051 4.588 4.640 -0.001 0.000 0.220 58 D C 0.602 176.923 176.300 0.035 0.000 1.039 58 D CA -0.137 53.886 54.000 0.038 0.000 0.866 58 D CB -0.879 39.943 40.800 0.035 0.000 0.913 58 D HN 0.500 nan 8.370 nan 0.000 0.523 59 D N 1.585 122.011 120.400 0.044 0.000 2.472 59 D HA -0.040 4.600 4.640 -0.001 0.000 0.237 59 D C -1.167 175.146 176.300 0.021 0.000 1.141 59 D CA -1.006 53.016 54.000 0.036 0.000 0.875 59 D CB 1.770 42.599 40.800 0.048 0.000 1.192 59 D HN -0.020 nan 8.370 nan 0.000 0.450 60 P HA -0.033 nan 4.420 nan 0.000 0.226 60 P C 0.163 177.466 177.300 0.005 0.000 1.153 60 P CA 0.511 63.616 63.100 0.008 0.000 0.777 60 P CB 0.316 32.019 31.700 0.004 0.000 0.794 61 R N 1.070 121.573 120.500 0.004 0.000 2.491 61 R HA 0.255 4.594 4.340 -0.001 0.000 0.283 61 R C -2.131 174.167 176.300 -0.005 0.000 1.072 61 R CA -1.635 54.463 56.100 -0.002 0.000 1.048 61 R CB -0.499 29.797 30.300 -0.006 0.000 0.983 61 R HN 0.119 nan 8.270 nan 0.000 0.450 62 P HA 0.016 nan 4.420 nan 0.000 0.272 62 P C -0.843 176.447 177.300 -0.018 0.000 1.223 62 P CA -0.152 62.943 63.100 -0.008 0.000 0.784 62 P CB 0.728 32.425 31.700 -0.006 0.000 0.923 63 A N 2.026 124.836 122.820 -0.018 0.000 2.498 63 A HA 0.420 4.740 4.320 -0.001 0.000 0.239 63 A C 0.284 177.850 177.584 -0.029 0.000 1.068 63 A CA -0.042 51.976 52.037 -0.032 0.000 0.766 63 A CB -0.427 18.562 19.000 -0.019 0.000 1.003 63 A HN 0.470 nan 8.150 nan 0.000 0.497 64 V N 0.943 120.832 119.914 -0.042 0.000 2.919 64 V HA 0.557 4.676 4.120 -0.001 0.000 0.316 64 V C 0.016 176.119 176.094 0.015 0.000 1.077 64 V CA -1.103 61.191 62.300 -0.011 0.000 0.977 64 V CB 1.944 33.764 31.823 -0.005 0.000 1.039 64 V HN 0.885 nan 8.190 nan 0.000 0.441 65 N N 1.672 120.384 118.700 0.021 0.000 2.485 65 N HA 0.279 5.018 4.740 -0.001 0.000 0.243 65 N C 0.083 175.620 175.510 0.046 0.000 0.987 65 N CA -0.303 52.740 53.050 -0.011 0.000 0.940 65 N CB 1.169 39.633 38.487 -0.037 0.000 1.122 65 N HN 0.983 nan 8.380 nan 0.000 0.509 66 Y N 3.329 123.662 120.300 0.055 0.000 2.476 66 Y HA 0.191 4.740 4.550 -0.001 0.000 0.283 66 Y C 1.749 177.794 175.900 0.243 0.000 1.109 66 Y CA -0.092 58.096 58.100 0.148 0.000 1.246 66 Y CB -0.090 38.413 38.460 0.072 0.000 1.068 66 Y HN 0.384 nan 8.280 nan 0.000 0.552 67 I N 1.552 121.805 120.570 -0.529 0.000 2.546 67 I HA -0.165 4.004 4.170 -0.001 0.000 0.255 67 I C 1.092 177.184 176.117 -0.042 0.000 1.163 67 I CA 1.335 62.462 61.300 -0.289 0.000 1.457 67 I CB -0.377 37.344 38.000 -0.465 0.000 1.092 67 I HN 0.193 nan 8.210 nan 0.000 0.434 68 D N -0.550 119.818 120.400 -0.053 0.000 2.349 68 D HA 0.086 4.726 4.640 -0.001 0.000 0.224 68 D C 1.429 177.726 176.300 -0.005 0.000 1.029 68 D CA 0.470 54.454 54.000 -0.027 0.000 0.879 68 D CB 0.327 41.101 40.800 -0.044 0.000 0.906 68 D HN 0.231 nan 8.370 nan 0.000 0.528 69 S N -0.237 115.470 115.700 0.011 0.000 2.650 69 S HA 0.115 4.584 4.470 -0.001 0.000 0.240 69 S C 0.497 174.916 174.600 -0.300 0.000 1.007 69 S CA -0.360 57.802 58.200 -0.063 0.000 0.984 69 S CB 1.341 64.555 63.200 0.025 0.000 0.910 69 S HN -0.054 nan 8.310 nan 0.000 0.509 70 V N 4.790 124.572 119.914 -0.220 0.000 2.493 70 V HA 0.097 4.217 4.120 -0.001 0.000 0.292 70 V C -2.221 173.706 176.094 -0.279 0.000 1.016 70 V CA -1.062 61.025 62.300 -0.355 0.000 1.097 70 V CB -0.051 31.796 31.823 0.040 0.000 0.947 70 V HN 0.188 nan 8.190 nan 0.000 0.479 71 P HA 0.241 nan 4.420 nan 0.000 0.274 71 P C -2.534 174.725 177.300 -0.069 0.000 1.231 71 P CA -1.484 61.510 63.100 -0.177 0.000 0.790 71 P CB 0.025 31.625 31.700 -0.167 0.000 0.951 72 P HA -0.053 nan 4.420 nan 0.000 0.269 72 P C -0.069 177.234 177.300 0.006 0.000 1.209 72 P CA 0.429 63.522 63.100 -0.012 0.000 0.776 72 P CB 0.149 31.837 31.700 -0.021 0.000 0.876 73 N N -1.849 116.868 118.700 0.027 0.000 2.800 73 N HA -0.132 4.607 4.740 -0.001 0.000 0.250 73 N C 0.087 175.628 175.510 0.052 0.000 1.078 73 N CA 1.223 54.297 53.050 0.040 0.000 0.804 73 N CB -1.958 36.549 38.487 0.034 0.000 1.135 73 N HN 0.667 nan 8.380 nan 0.000 0.565 74 S N -0.245 115.487 115.700 0.053 0.000 2.669 74 S HA 0.647 5.116 4.470 -0.001 0.000 0.270 74 S C 0.391 175.040 174.600 0.083 0.000 1.225 74 S CA -0.729 57.512 58.200 0.069 0.000 0.991 74 S CB 1.905 65.153 63.200 0.080 0.000 0.987 74 S HN 0.131 nan 8.310 nan 0.000 0.552 75 I N 2.113 122.727 120.570 0.074 0.000 2.355 75 I HA 0.311 4.480 4.170 -0.001 0.000 0.288 75 I C -0.377 175.791 176.117 0.085 0.000 0.999 75 I CA -0.859 60.472 61.300 0.051 0.000 1.163 75 I CB 1.095 39.087 38.000 -0.014 0.000 1.316 75 I HN 0.686 nan 8.210 nan 0.000 0.454 76 L N 9.049 130.347 121.223 0.125 0.000 2.418 76 L HA 0.301 4.640 4.340 -0.001 0.000 0.274 76 L C -0.494 176.367 176.870 -0.014 0.000 1.135 76 L CA 0.388 55.323 54.840 0.160 0.000 0.870 76 L CB 0.728 42.946 42.059 0.265 0.000 1.154 76 L HN 0.304 nan 8.230 nan 0.000 0.462 77 V N 6.841 126.718 119.914 -0.062 0.000 2.407 77 V HA 0.431 4.550 4.120 -0.001 0.000 0.291 77 V C -0.340 175.681 176.094 -0.121 0.000 1.018 77 V CA -0.590 61.647 62.300 -0.105 0.000 0.842 77 V CB 1.328 33.103 31.823 -0.079 0.000 0.996 77 V HN 0.533 nan 8.190 nan 0.000 0.426 78 L N 4.232 125.379 121.223 -0.126 0.000 2.325 78 L HA 0.966 5.306 4.340 -0.001 0.000 0.278 78 L C 0.238 177.107 176.870 -0.002 0.000 1.023 78 L CA -0.110 54.667 54.840 -0.105 0.000 0.811 78 L CB 1.734 43.663 42.059 -0.216 0.000 1.249 78 L HN 0.833 nan 8.230 nan 0.000 0.431 79 A N 2.931 125.764 122.820 0.022 0.000 2.594 79 A HA 0.814 5.133 4.320 -0.001 0.000 0.295 79 A C -1.321 176.290 177.584 0.046 0.000 1.071 79 A CA -0.569 51.485 52.037 0.029 0.000 0.685 79 A CB 1.071 20.031 19.000 -0.067 0.000 1.285 79 A HN 0.548 nan 8.150 nan 0.000 0.405 80 L N 1.246 122.484 121.223 0.025 0.000 2.421 80 L HA 0.346 4.685 4.340 -0.001 0.000 0.263 80 L C 0.524 177.397 176.870 0.005 0.000 1.122 80 L CA -0.853 54.005 54.840 0.030 0.000 0.804 80 L CB 0.706 42.760 42.059 -0.008 0.000 1.150 80 L HN 0.663 nan 8.230 nan 0.000 0.457 81 E N 2.167 122.369 120.200 0.004 0.000 2.608 81 E HA -0.095 4.254 4.350 -0.001 0.000 0.259 81 E C -1.664 174.908 176.600 -0.047 0.000 0.951 81 E CA -0.852 55.548 56.400 0.001 0.000 0.945 81 E CB 0.514 30.242 29.700 0.047 0.000 0.916 81 E HN 0.331 nan 8.360 nan 0.000 0.477 82 P HA -0.181 nan 4.420 nan 0.000 0.221 82 P C 1.148 178.463 177.300 0.026 0.000 1.145 82 P CA 1.255 64.360 63.100 0.009 0.000 0.795 82 P CB -0.071 31.641 31.700 0.020 0.000 0.775 83 H N -0.645 118.433 119.070 0.015 0.000 2.521 83 H HA 0.007 4.562 4.556 -0.001 0.000 0.286 83 H C 1.135 176.477 175.328 0.024 0.000 1.034 83 H CA 0.777 56.835 56.048 0.016 0.000 1.278 83 H CB -0.887 28.884 29.762 0.015 0.000 1.386 83 H HN 0.206 nan 8.280 nan 0.000 0.567 84 L N 1.044 122.028 121.223 -0.398 0.000 2.653 84 L HA 0.196 4.536 4.340 -0.001 0.000 0.231 84 L C 0.261 177.081 176.870 -0.082 0.000 1.153 84 L CA -0.052 54.639 54.840 -0.249 0.000 0.933 84 L CB 0.177 42.057 42.059 -0.298 0.000 1.175 84 L HN 0.165 nan 8.230 nan 0.000 0.473 85 Q N -0.461 119.316 119.800 -0.038 0.000 2.241 85 Q HA 0.546 4.885 4.340 -0.001 0.000 0.262 85 Q C -0.497 175.508 176.000 0.008 0.000 1.014 85 Q CA -0.341 55.471 55.803 0.015 0.000 0.885 85 Q CB 2.692 31.453 28.738 0.039 0.000 1.311 85 Q HN 0.037 nan 8.270 nan 0.000 0.461 86 S N -0.360 115.347 115.700 0.012 0.000 2.569 86 S HA 0.166 4.635 4.470 -0.001 0.000 0.280 86 S C -0.123 174.464 174.600 -0.023 0.000 1.111 86 S CA -0.487 57.702 58.200 -0.018 0.000 0.887 86 S CB 1.580 64.767 63.200 -0.022 0.000 1.095 86 S HN 0.675 nan 8.310 nan 0.000 0.476 87 Q N 1.091 120.775 119.800 -0.194 0.000 2.472 87 Q HA 0.139 4.478 4.340 -0.001 0.000 0.208 87 Q C -0.826 174.931 176.000 -0.404 0.000 0.958 87 Q CA 0.830 56.431 55.803 -0.336 0.000 0.932 87 Q CB 0.049 28.430 28.738 -0.595 0.000 1.007 87 Q HN 0.591 nan 8.270 nan 0.000 0.508 88 F N -0.811 119.152 119.950 0.021 0.000 2.538 88 F HA 0.253 4.780 4.527 -0.000 0.000 0.325 88 F C 0.470 175.822 175.800 -0.746 0.000 1.066 88 F CA -1.617 56.285 58.000 -0.164 0.000 0.946 88 F CB 0.716 39.650 39.000 -0.109 0.000 1.199 88 F HN -0.022 nan 8.300 nan 0.000 0.473 89 H N 4.563 122.997 119.070 -1.060 0.000 3.064 89 H HA 0.046 4.601 4.556 -0.001 0.000 0.329 89 H C -1.658 173.307 175.328 -0.605 0.000 1.020 89 H CA -0.673 54.518 56.048 -1.429 0.000 1.402 89 H CB 1.331 30.667 29.762 -0.710 0.000 1.379 89 H HN 0.364 nan 8.280 nan 0.000 0.594 90 P HA 0.051 nan 4.420 nan 0.000 0.253 90 P C -0.050 176.752 177.300 -0.830 0.000 1.260 90 P CA 0.144 62.564 63.100 -1.134 0.000 0.800 90 P CB 0.088 31.466 31.700 -0.536 0.000 1.162 91 F N -1.727 117.973 119.950 -0.416 0.000 2.517 91 F HA -0.224 4.302 4.527 -0.001 0.000 0.434 91 F C 0.886 176.511 175.800 -0.292 0.000 0.564 91 F CA 0.392 58.089 58.000 -0.505 0.000 1.414 91 F CB -1.394 36.884 39.000 -1.202 0.000 2.009 91 F HN 0.043 nan 8.300 nan 0.000 0.274 92 I N -2.416 118.106 120.570 -0.081 0.000 2.969 92 I HA 0.539 4.709 4.170 -0.001 0.000 0.307 92 I C 0.294 176.390 176.117 -0.035 0.000 1.149 92 I CA -1.075 60.224 61.300 -0.000 0.000 1.008 92 I CB 2.031 40.079 38.000 0.080 0.000 1.232 92 I HN -0.187 nan 8.210 nan 0.000 0.435 93 K N 3.488 123.875 120.400 -0.022 0.000 2.372 93 K HA 0.410 4.729 4.320 -0.001 0.000 0.200 93 K C 0.333 176.928 176.600 -0.009 0.000 1.022 93 K CA 0.186 56.462 56.287 -0.017 0.000 1.125 93 K CB 0.063 32.557 32.500 -0.010 0.000 0.855 93 K HN 0.781 nan 8.250 nan 0.000 0.524 94 I N -2.305 118.260 120.570 -0.008 0.000 2.525 94 I HA 0.319 4.488 4.170 -0.001 0.000 0.301 94 I C 1.086 177.205 176.117 0.003 0.000 0.992 94 I CA -0.669 60.632 61.300 0.002 0.000 1.162 94 I CB 2.009 40.012 38.000 0.005 0.000 1.332 94 I HN -0.145 nan 8.210 nan 0.000 0.458 95 T N 0.073 114.633 114.554 0.011 0.000 3.037 95 T HA 0.179 4.528 4.350 -0.001 0.000 0.251 95 T C 0.752 175.465 174.700 0.020 0.000 1.079 95 T CA 0.055 62.163 62.100 0.014 0.000 1.067 95 T CB -0.166 68.711 68.868 0.016 0.000 0.948 95 T HN 0.715 nan 8.240 nan 0.000 0.496 96 Q N 1.726 121.539 119.800 0.022 0.000 2.392 96 Q HA 0.625 4.964 4.340 -0.001 0.000 0.262 96 Q C 0.130 176.144 176.000 0.023 0.000 1.003 96 Q CA 0.071 55.892 55.803 0.028 0.000 0.888 96 Q CB 0.606 29.365 28.738 0.036 0.000 1.260 96 Q HN 0.575 nan 8.270 nan 0.000 0.435 97 A N 2.606 125.448 122.820 0.036 0.000 2.386 97 A HA 0.351 4.670 4.320 -0.001 0.000 0.248 97 A C 0.378 177.976 177.584 0.023 0.000 1.082 97 A CA -0.325 51.736 52.037 0.040 0.000 0.789 97 A CB 0.102 19.146 19.000 0.073 0.000 1.025 97 A HN 0.963 nan 8.150 nan 0.000 0.490 98 M N -0.147 119.443 119.600 -0.016 0.000 2.347 98 M HA 0.442 4.921 4.480 -0.001 0.000 0.302 98 M C -0.594 175.769 176.300 0.106 0.000 1.051 98 M CA 0.222 55.457 55.300 -0.109 0.000 0.988 98 M CB 0.257 32.524 32.600 -0.555 0.000 1.475 98 M HN 0.635 nan 8.290 nan 0.000 0.530 99 Y N 0.265 120.586 120.300 0.034 0.000 2.357 99 Y HA 0.593 5.142 4.550 -0.001 0.000 0.319 99 Y C -1.124 174.876 175.900 0.167 0.000 1.225 99 Y CA -0.742 57.437 58.100 0.131 0.000 1.095 99 Y CB 1.113 39.625 38.460 0.087 0.000 1.302 99 Y HN 0.182 nan 8.280 nan 0.000 0.429 100 G N 1.503 110.223 108.800 -0.133 0.000 3.176 100 G HA2 0.449 4.408 3.960 -0.001 0.000 0.272 100 G HA3 0.449 4.408 3.960 -0.001 0.000 0.272 100 G C 0.552 175.324 174.900 -0.213 0.000 1.349 100 G CA -0.469 44.605 45.100 -0.043 0.000 0.953 100 G HN 1.080 nan 8.290 nan 0.000 0.559 101 G N -0.619 108.021 108.800 -0.266 0.000 2.422 101 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.218 101 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.218 101 G C 1.678 176.429 174.900 -0.249 0.000 1.140 101 G CA 0.710 45.565 45.100 -0.410 0.000 0.775 101 G HN 0.360 nan 8.290 nan 0.000 0.545 102 L N 0.159 121.269 121.223 -0.188 0.000 2.083 102 L HA -0.085 4.255 4.340 -0.001 0.000 0.209 102 L C 3.049 179.822 176.870 -0.162 0.000 1.083 102 L CA 0.647 55.399 54.840 -0.147 0.000 0.752 102 L CB -0.381 41.610 42.059 -0.114 0.000 0.899 102 L HN 0.137 nan 8.230 nan 0.000 0.433 103 M N -0.672 118.786 119.600 -0.237 0.000 2.086 103 M HA -0.170 4.309 4.480 -0.001 0.000 0.261 103 M C 2.517 178.727 176.300 -0.149 0.000 1.067 103 M CA 1.582 56.733 55.300 -0.248 0.000 1.116 103 M CB -1.354 30.968 32.600 -0.463 0.000 1.348 103 M HN 0.119 nan 8.290 nan 0.000 0.407 104 S N 0.322 115.921 115.700 -0.168 0.000 2.399 104 S HA -0.114 4.355 4.470 -0.001 0.000 0.231 104 S C 1.971 176.496 174.600 -0.125 0.000 1.022 104 S CA 1.712 59.941 58.200 0.048 0.000 0.983 104 S CB -0.372 63.024 63.200 0.328 0.000 0.803 104 S HN 0.531 nan 8.310 nan 0.000 0.480 105 T N 1.528 116.021 114.554 -0.101 0.000 2.708 105 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 105 T C 1.935 176.606 174.700 -0.048 0.000 1.037 105 T CA 1.511 63.563 62.100 -0.079 0.000 1.146 105 T CB -0.211 68.611 68.868 -0.077 0.000 0.865 105 T HN 0.231 nan 8.240 nan 0.000 0.435 106 R N 1.674 122.144 120.500 -0.050 0.000 2.073 106 R HA 0.190 4.529 4.340 -0.001 0.000 0.229 106 R C 2.407 178.733 176.300 0.043 0.000 1.120 106 R CA 1.574 57.671 56.100 -0.005 0.000 0.967 106 R CB -0.999 29.276 30.300 -0.042 0.000 0.862 106 R HN 0.319 nan 8.270 nan 0.000 0.436 107 A N 0.324 123.153 122.820 0.014 0.000 1.933 107 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 107 A C 2.145 179.693 177.584 -0.061 0.000 1.175 107 A CA 1.647 53.713 52.037 0.048 0.000 0.628 107 A CB -0.654 18.454 19.000 0.180 0.000 0.814 107 A HN 0.595 nan 8.150 nan 0.000 0.444 108 Q N -1.916 117.715 119.800 -0.282 0.000 2.079 108 Q HA -0.229 4.110 4.340 -0.001 0.000 0.200 108 Q C 1.939 177.926 176.000 -0.022 0.000 0.974 108 Q CA 1.878 57.548 55.803 -0.221 0.000 0.840 108 Q CB -0.359 28.210 28.738 -0.281 0.000 0.898 108 Q HN 0.750 nan 8.270 nan 0.000 0.430 109 Y N 0.747 121.000 120.300 -0.078 0.000 2.165 109 Y HA -0.195 4.355 4.550 -0.001 0.000 0.286 109 Y C 1.494 177.379 175.900 -0.026 0.000 1.155 109 Y CA 1.578 59.653 58.100 -0.042 0.000 1.164 109 Y CB 0.011 38.444 38.460 -0.046 0.000 0.978 109 Y HN 0.133 nan 8.280 nan 0.000 0.513 110 L N 0.489 121.759 121.223 0.079 0.000 2.599 110 L HA -0.027 4.312 4.340 -0.001 0.000 0.230 110 L C 0.694 177.549 176.870 -0.024 0.000 1.141 110 L CA 0.726 55.579 54.840 0.022 0.000 0.877 110 L CB -0.343 41.760 42.059 0.073 0.000 1.009 110 L HN 0.200 nan 8.230 nan 0.000 0.447 111 K N -0.791 119.595 120.400 -0.023 0.000 3.291 111 K HA -0.154 4.166 4.320 -0.001 0.000 0.290 111 K C 0.496 177.134 176.600 0.064 0.000 1.235 111 K CA 0.413 56.702 56.287 0.003 0.000 0.848 111 K CB -1.747 30.729 32.500 -0.040 0.000 1.295 111 K HN 0.274 nan 8.250 nan 0.000 0.497 112 S N 0.469 116.239 115.700 0.117 0.000 2.568 112 S HA 0.122 4.592 4.470 -0.001 0.000 0.282 112 S C 1.126 175.861 174.600 0.225 0.000 1.338 112 S CA -0.341 57.964 58.200 0.174 0.000 1.045 112 S CB 0.548 63.893 63.200 0.241 0.000 0.873 112 S HN 0.267 nan 8.310 nan 0.000 0.516 113 N N 1.808 120.588 118.700 0.133 0.000 2.422 113 N HA 0.249 4.988 4.740 -0.001 0.000 0.181 113 N C 0.591 176.084 175.510 -0.029 0.000 1.080 113 N CA 0.811 53.901 53.050 0.068 0.000 0.893 113 N CB 0.339 38.850 38.487 0.040 0.000 0.973 113 N HN 0.773 nan 8.380 nan 0.000 0.456 114 G N -1.658 107.127 108.800 -0.024 0.000 2.320 114 G HA2 0.251 4.210 3.960 -0.001 0.000 0.297 114 G HA3 0.251 4.210 3.960 -0.001 0.000 0.297 114 G C -1.665 173.231 174.900 -0.006 0.000 1.344 114 G CA -0.709 44.280 45.100 -0.186 0.000 0.851 114 G HN -0.055 nan 8.290 nan 0.000 0.567 115 T N -0.267 114.260 114.554 -0.045 0.000 2.886 115 T HA 0.639 4.988 4.350 -0.001 0.000 0.292 115 T C -0.769 173.830 174.700 -0.168 0.000 1.012 115 T CA -0.476 61.565 62.100 -0.100 0.000 0.982 115 T CB 1.970 70.710 68.868 -0.213 0.000 1.018 115 T HN 0.828 nan 8.240 nan 0.000 0.451 116 V N 3.388 123.152 119.914 -0.250 0.000 2.407 116 V HA 0.482 4.601 4.120 -0.001 0.000 0.291 116 V C -0.494 175.316 176.094 -0.473 0.000 1.018 116 V CA -0.732 61.348 62.300 -0.366 0.000 0.842 116 V CB 1.693 33.258 31.823 -0.429 0.000 0.996 116 V HN 0.747 nan 8.190 nan 0.000 0.426 117 V N 5.433 125.022 119.914 -0.542 0.000 2.357 117 V HA 0.414 4.533 4.120 -0.001 0.000 0.284 117 V C -0.268 175.446 176.094 -0.633 0.000 1.018 117 V CA -0.395 61.614 62.300 -0.484 0.000 0.841 117 V CB 1.287 32.871 31.823 -0.398 0.000 0.991 117 V HN 0.741 nan 8.190 nan 0.000 0.437 118 F N 4.575 124.262 119.950 -0.439 0.000 2.666 118 F HA 0.604 5.130 4.527 -0.001 0.000 0.362 118 F C 1.210 176.885 175.800 -0.209 0.000 1.190 118 F CA 0.600 58.246 58.000 -0.590 0.000 1.328 118 F CB 0.183 38.960 39.000 -0.372 0.000 1.682 118 F HN 0.734 nan 8.300 nan 0.000 0.623 119 G N 0.597 109.364 108.800 -0.056 0.000 2.392 119 G HA2 0.350 4.310 3.960 -0.001 0.000 0.260 119 G HA3 0.350 4.310 3.960 -0.001 0.000 0.260 119 G C -1.312 173.610 174.900 0.036 0.000 1.226 119 G CA -1.214 43.947 45.100 0.101 0.000 0.913 119 G HN 0.124 nan 8.290 nan 0.000 0.483 120 R N -0.119 120.385 120.500 0.006 0.000 2.604 120 R HA 0.700 5.040 4.340 -0.001 0.000 0.287 120 R C -0.033 176.278 176.300 0.019 0.000 0.970 120 R CA -0.599 55.512 56.100 0.020 0.000 0.946 120 R CB 1.885 32.204 30.300 0.033 0.000 1.127 120 R HN 0.698 nan 8.270 nan 0.000 0.473 121 I N -1.310 119.288 120.570 0.047 0.000 2.797 121 I HA 0.649 4.818 4.170 -0.001 0.000 0.307 121 I C -0.267 175.939 176.117 0.149 0.000 1.033 121 I CA -1.233 60.145 61.300 0.129 0.000 1.071 121 I CB 1.978 40.038 38.000 0.100 0.000 1.255 121 I HN 0.647 nan 8.210 nan 0.000 0.445 122 R N 1.262 121.888 120.500 0.209 0.000 2.930 122 R HA 0.520 4.859 4.340 -0.001 0.000 0.257 122 R C -1.130 175.300 176.300 0.217 0.000 1.107 122 R CA -0.533 55.667 56.100 0.166 0.000 0.999 122 R CB 0.875 31.234 30.300 0.098 0.000 1.209 122 R HN 0.719 nan 8.270 nan 0.000 0.486 123 D N -0.154 120.308 120.400 0.102 0.000 2.716 123 D HA -0.124 4.516 4.640 -0.001 0.000 0.239 123 D C 1.110 177.448 176.300 0.064 0.000 1.125 123 D CA 0.740 54.748 54.000 0.012 0.000 0.681 123 D CB -1.474 39.251 40.800 -0.126 0.000 1.070 123 D HN 0.391 nan 8.370 nan 0.000 0.432 124 V N 0.295 120.306 119.914 0.161 0.000 2.278 124 V HA -0.322 3.797 4.120 -0.001 0.000 0.251 124 V C 2.146 178.327 176.094 0.145 0.000 1.062 124 V CA 2.401 64.828 62.300 0.211 0.000 1.038 124 V CB -0.135 31.757 31.823 0.114 0.000 0.646 124 V HN 0.265 nan 8.190 nan 0.000 0.447 125 D N -0.885 119.549 120.400 0.057 0.000 2.178 125 D HA -0.149 4.491 4.640 -0.001 0.000 0.202 125 D C 2.154 178.455 176.300 0.000 0.000 0.974 125 D CA 1.241 55.259 54.000 0.030 0.000 0.841 125 D CB -0.137 40.671 40.800 0.013 0.000 0.953 125 D HN 0.639 nan 8.370 nan 0.000 0.478 126 E N -0.188 119.968 120.200 -0.073 0.000 2.072 126 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 126 E C 1.709 178.229 176.600 -0.134 0.000 0.985 126 E CA 0.905 57.218 56.400 -0.145 0.000 0.801 126 E CB 0.032 29.584 29.700 -0.246 0.000 0.750 126 E HN 0.435 nan 8.360 nan 0.000 0.452 127 H N -0.298 118.806 119.070 0.057 0.000 2.352 127 H HA -0.051 4.504 4.556 -0.001 0.000 0.299 127 H C 2.231 177.606 175.328 0.079 0.000 1.097 127 H CA 1.740 57.846 56.048 0.098 0.000 1.311 127 H CB 0.020 29.855 29.762 0.121 0.000 1.377 127 H HN 0.065 nan 8.280 nan 0.000 0.504 128 R N -0.310 120.286 120.500 0.159 0.000 2.075 128 R HA -0.063 4.276 4.340 -0.001 0.000 0.232 128 R C 2.181 178.520 176.300 0.065 0.000 1.126 128 R CA 1.657 57.812 56.100 0.092 0.000 0.963 128 R CB -0.217 30.120 30.300 0.062 0.000 0.858 128 R HN 0.258 nan 8.270 nan 0.000 0.435 129 T N 1.597 116.178 114.554 0.045 0.000 2.777 129 T HA -0.036 4.314 4.350 -0.001 0.000 0.266 129 T C 1.786 176.510 174.700 0.039 0.000 1.040 129 T CA 0.923 63.040 62.100 0.029 0.000 1.141 129 T CB -0.071 68.802 68.868 0.008 0.000 0.868 129 T HN 0.121 nan 8.240 nan 0.000 0.444 130 L N 0.979 122.234 121.223 0.053 0.000 2.275 130 L HA -0.003 4.336 4.340 -0.001 0.000 0.215 130 L C 0.620 177.556 176.870 0.110 0.000 1.119 130 L CA 0.389 55.274 54.840 0.075 0.000 0.790 130 L CB -0.592 41.520 42.059 0.089 0.000 0.919 130 L HN 0.320 nan 8.230 nan 0.000 0.443 131 N N -0.309 118.459 118.700 0.113 0.000 2.735 131 N HA -0.240 4.499 4.740 -0.001 0.000 0.248 131 N C -0.146 175.461 175.510 0.161 0.000 1.083 131 N CA 0.726 53.840 53.050 0.106 0.000 0.703 131 N CB -1.624 36.908 38.487 0.074 0.000 1.005 131 N HN 0.433 nan 8.380 nan 0.000 0.550 132 H N 0.637 119.765 119.070 0.096 0.000 2.519 132 H HA 0.407 4.962 4.556 -0.001 0.000 0.316 132 H C -2.349 173.044 175.328 0.108 0.000 1.065 132 H CA -1.628 54.491 56.048 0.118 0.000 1.264 132 H CB 1.036 30.899 29.762 0.169 0.000 1.413 132 H HN -0.021 nan 8.280 nan 0.000 0.465 133 P HA 0.077 nan 4.420 nan 0.000 0.271 133 P C -1.050 176.147 177.300 -0.172 0.000 1.220 133 P CA -0.079 62.912 63.100 -0.183 0.000 0.768 133 P CB 0.886 32.521 31.700 -0.108 0.000 0.848 134 V N 4.873 124.691 119.914 -0.160 0.000 2.623 134 V HA 0.420 4.539 4.120 -0.001 0.000 0.304 134 V C -0.565 175.374 176.094 -0.259 0.000 1.054 134 V CA -0.374 61.828 62.300 -0.163 0.000 0.882 134 V CB 1.305 32.983 31.823 -0.241 0.000 1.002 134 V HN 0.364 nan 8.190 nan 0.000 0.424 135 F N 2.725 122.523 119.950 -0.253 0.000 2.480 135 F HA 0.903 5.429 4.527 -0.001 0.000 0.329 135 F C 0.484 176.080 175.800 -0.340 0.000 1.091 135 F CA -0.296 57.551 58.000 -0.255 0.000 0.972 135 F CB 2.183 41.017 39.000 -0.276 0.000 1.150 135 F HN 0.668 nan 8.300 nan 0.000 0.467 136 A N 1.560 124.303 122.820 -0.128 0.000 2.599 136 A HA 0.503 4.823 4.320 -0.001 0.000 0.290 136 A C -1.017 176.518 177.584 -0.082 0.000 1.101 136 A CA -0.614 51.297 52.037 -0.211 0.000 0.674 136 A CB 0.431 19.343 19.000 -0.148 0.000 1.277 136 A HN 0.624 nan 8.150 nan 0.000 0.419 137 Y N 0.461 120.711 120.300 -0.083 0.000 2.373 137 Y HA 0.333 4.882 4.550 -0.001 0.000 0.293 137 Y C 1.700 177.620 175.900 0.034 0.000 1.129 137 Y CA 1.159 59.266 58.100 0.012 0.000 1.226 137 Y CB -0.063 38.436 38.460 0.065 0.000 1.000 137 Y HN 1.112 nan 8.280 nan 0.000 0.549 138 G N -1.506 107.391 108.800 0.163 0.000 2.427 138 G HA2 0.457 4.417 3.960 -0.001 0.000 0.306 138 G HA3 0.457 4.417 3.960 -0.001 0.000 0.306 138 G C -1.651 173.290 174.900 0.067 0.000 1.280 138 G CA -0.206 44.959 45.100 0.109 0.000 0.837 138 G HN 0.165 nan 8.290 nan 0.000 0.482 139 V N -2.463 117.490 119.914 0.066 0.000 3.113 139 V HA 1.086 5.205 4.120 -0.001 0.000 0.316 139 V C 0.320 176.447 176.094 0.056 0.000 1.125 139 V CA 0.071 62.407 62.300 0.060 0.000 1.026 139 V CB 1.482 33.343 31.823 0.063 0.000 1.080 139 V HN 2.181 nan 8.190 nan 0.000 0.444 140 G N -0.012 108.823 108.800 0.058 0.000 2.682 140 G HA2 0.562 4.521 3.960 -0.001 0.000 0.290 140 G HA3 0.562 4.521 3.960 -0.001 0.000 0.290 140 G C 0.046 174.977 174.900 0.052 0.000 1.425 140 G CA 0.094 45.224 45.100 0.049 0.000 0.807 140 G HN 1.645 nan 8.290 nan 0.000 0.482 141 S N -2.320 113.406 115.700 0.043 0.000 2.505 141 S HA 0.208 4.678 4.470 -0.001 0.000 0.216 141 S C 0.679 175.301 174.600 0.037 0.000 1.018 141 S CA 0.136 58.359 58.200 0.039 0.000 0.911 141 S CB -0.045 63.174 63.200 0.031 0.000 0.818 141 S HN 0.819 nan 8.310 nan 0.000 0.497 142 C N 2.767 122.090 119.300 0.039 0.000 2.376 142 C HA 0.856 5.315 4.460 -0.001 0.000 0.335 142 C C 0.874 175.891 174.990 0.046 0.000 1.229 142 C CA -0.655 58.386 59.018 0.037 0.000 1.867 142 C CB 0.275 28.036 27.740 0.034 0.000 2.319 142 C HN 0.708 nan 8.230 nan 0.000 0.515 143 A N 6.604 129.452 122.820 0.046 0.000 2.466 143 A HA 0.413 4.732 4.320 -0.001 0.000 0.238 143 A C -1.286 176.340 177.584 0.070 0.000 1.074 143 A CA -0.525 51.549 52.037 0.060 0.000 0.774 143 A CB -0.010 19.023 19.000 0.054 0.000 1.015 143 A HN 0.812 nan 8.150 nan 0.000 0.498 144 P HA -0.042 nan 4.420 nan 0.000 0.245 144 P C 0.736 178.102 177.300 0.110 0.000 1.212 144 P CA 0.672 63.837 63.100 0.109 0.000 0.774 144 P CB -0.013 31.786 31.700 0.166 0.000 0.999 145 K N 0.186 120.642 120.400 0.094 0.000 2.280 145 K HA 0.017 4.337 4.320 -0.001 0.000 0.202 145 K C 1.830 178.470 176.600 0.068 0.000 1.047 145 K CA 1.275 57.612 56.287 0.083 0.000 0.942 145 K CB -0.732 31.808 32.500 0.066 0.000 0.739 145 K HN -0.067 nan 8.250 nan 0.000 0.457 146 A N 1.110 123.966 122.820 0.060 0.000 2.208 146 A HA 0.100 4.419 4.320 -0.001 0.000 0.209 146 A C 1.912 179.531 177.584 0.057 0.000 1.161 146 A CA 0.792 52.859 52.037 0.051 0.000 0.782 146 A CB -0.133 18.892 19.000 0.041 0.000 0.816 146 A HN 0.304 nan 8.150 nan 0.000 0.477 147 V N -3.872 116.084 119.914 0.070 0.000 3.103 147 V HA 0.403 4.522 4.120 -0.001 0.000 0.229 147 V C 0.534 176.685 176.094 0.096 0.000 1.304 147 V CA 0.544 62.888 62.300 0.074 0.000 1.298 147 V CB -0.242 31.618 31.823 0.061 0.000 1.093 147 V HN 0.558 nan 8.190 nan 0.000 0.489 148 V N -0.042 119.951 119.914 0.132 0.000 3.078 148 V HA 0.832 4.952 4.120 -0.001 0.000 0.311 148 V C -1.113 175.128 176.094 0.245 0.000 1.138 148 V CA -0.650 61.766 62.300 0.193 0.000 1.007 148 V CB 1.867 33.833 31.823 0.237 0.000 1.045 148 V HN 0.890 nan 8.190 nan 0.000 0.432 149 K N 1.833 122.355 120.400 0.204 0.000 2.508 149 K HA 0.900 5.219 4.320 -0.001 0.000 0.260 149 K C -0.623 175.809 176.600 -0.279 0.000 0.949 149 K CA -0.462 55.851 56.287 0.044 0.000 0.834 149 K CB 2.421 34.925 32.500 0.008 0.000 1.365 149 K HN 1.380 nan 8.250 nan 0.000 0.437 150 A N 1.272 123.675 122.820 -0.695 0.000 2.450 150 A HA 0.356 4.676 4.320 -0.001 0.000 0.255 150 A C 0.729 178.109 177.584 -0.339 0.000 1.096 150 A CA -0.206 51.289 52.037 -0.903 0.000 0.778 150 A CB 0.080 18.592 19.000 -0.813 0.000 1.031 150 A HN 0.913 nan 8.150 nan 0.000 0.494 151 V N 0.248 120.015 119.914 -0.245 0.000 3.502 151 V HA 0.625 4.744 4.120 -0.001 0.000 0.288 151 V C 0.595 176.635 176.094 -0.090 0.000 1.461 151 V CA 0.515 62.745 62.300 -0.116 0.000 1.029 151 V CB -0.244 31.542 31.823 -0.061 0.000 0.843 151 V HN 1.399 nan 8.190 nan 0.000 0.438 152 G N 0.448 109.177 108.800 -0.118 0.000 2.742 152 G HA2 0.585 4.544 3.960 -0.001 0.000 0.296 152 G HA3 0.585 4.544 3.960 -0.001 0.000 0.296 152 G C -0.822 174.005 174.900 -0.121 0.000 1.436 152 G CA 0.169 45.216 45.100 -0.087 0.000 0.928 152 G HN 0.536 nan 8.290 nan 0.000 0.520 153 T N -0.926 113.573 114.554 -0.092 0.000 2.908 153 T HA 0.534 4.883 4.350 -0.001 0.000 0.290 153 T C 0.295 174.934 174.700 -0.102 0.000 1.034 153 T CA -0.631 61.378 62.100 -0.151 0.000 1.010 153 T CB 1.654 70.485 68.868 -0.063 0.000 1.068 153 T HN 0.811 nan 8.240 nan 0.000 0.481 154 N N -0.246 118.360 118.700 -0.157 0.000 2.727 154 N HA -0.137 4.602 4.740 -0.001 0.000 0.249 154 N C 0.117 175.593 175.510 -0.056 0.000 1.048 154 N CA 1.055 54.069 53.050 -0.059 0.000 0.714 154 N CB -1.745 36.766 38.487 0.041 0.000 0.959 154 N HN 1.004 nan 8.380 nan 0.000 0.544 155 V N -3.018 116.845 119.914 -0.086 0.000 3.096 155 V HA 0.469 4.588 4.120 -0.001 0.000 0.319 155 V C 0.693 176.741 176.094 -0.076 0.000 1.103 155 V CA -1.016 61.243 62.300 -0.068 0.000 1.016 155 V CB 2.193 33.978 31.823 -0.064 0.000 1.090 155 V HN 0.200 nan 8.190 nan 0.000 0.449 156 Q N 0.946 120.709 119.800 -0.062 0.000 2.337 156 Q HA 0.436 4.775 4.340 -0.001 0.000 0.270 156 Q C -1.280 174.673 176.000 -0.078 0.000 1.002 156 Q CA -0.207 55.556 55.803 -0.067 0.000 0.888 156 Q CB 0.827 29.535 28.738 -0.050 0.000 1.222 156 Q HN 0.758 nan 8.270 nan 0.000 0.400 157 L N 4.010 125.172 121.223 -0.102 0.000 2.329 157 L HA 0.500 4.839 4.340 -0.001 0.000 0.279 157 L C -0.456 176.342 176.870 -0.120 0.000 1.014 157 L CA -0.690 54.075 54.840 -0.124 0.000 0.814 157 L CB 1.688 43.637 42.059 -0.184 0.000 1.257 157 L HN 0.526 nan 8.230 nan 0.000 0.424 158 K N 4.367 124.705 120.400 -0.103 0.000 2.235 158 K HA 0.580 4.899 4.320 -0.001 0.000 0.266 158 K C -1.111 175.416 176.600 -0.122 0.000 0.980 158 K CA -0.682 55.556 56.287 -0.082 0.000 0.849 158 K CB 2.154 34.625 32.500 -0.049 0.000 1.098 158 K HN 0.337 nan 8.250 nan 0.000 0.445 159 I N 4.375 124.872 120.570 -0.122 0.000 2.382 159 I HA 0.153 4.322 4.170 -0.001 0.000 0.286 159 I C -0.397 175.667 176.117 -0.089 0.000 1.002 159 I CA -1.067 60.132 61.300 -0.169 0.000 1.135 159 I CB 1.059 38.883 38.000 -0.294 0.000 1.288 159 I HN 0.489 nan 8.210 nan 0.000 0.448 160 L N 8.257 129.447 121.223 -0.054 0.000 2.433 160 L HA 0.317 4.656 4.340 -0.001 0.000 0.275 160 L C 0.728 177.568 176.870 -0.050 0.000 1.128 160 L CA 0.546 55.357 54.840 -0.049 0.000 0.875 160 L CB 0.377 42.419 42.059 -0.029 0.000 1.171 160 L HN 0.818 nan 8.230 nan 0.000 0.463 161 T N 0.629 115.125 114.554 -0.096 0.000 2.936 161 T HA 0.380 4.730 4.350 -0.001 0.000 0.282 161 T C 1.091 175.729 174.700 -0.104 0.000 1.003 161 T CA -0.122 61.907 62.100 -0.119 0.000 1.005 161 T CB 1.173 69.923 68.868 -0.196 0.000 1.097 161 T HN 0.679 nan 8.240 nan 0.000 0.532 162 S N -0.531 115.108 115.700 -0.102 0.000 2.607 162 S HA -0.036 4.434 4.470 -0.001 0.000 0.224 162 S C 0.973 175.544 174.600 -0.049 0.000 0.969 162 S CA 0.481 58.650 58.200 -0.053 0.000 0.927 162 S CB -0.683 62.538 63.200 0.035 0.000 0.772 162 S HN 0.883 nan 8.310 nan 0.000 0.533 163 D N -0.010 120.357 120.400 -0.055 0.000 2.339 163 D HA 0.282 4.921 4.640 -0.001 0.000 0.217 163 D C 1.402 177.669 176.300 -0.055 0.000 1.050 163 D CA 0.481 54.458 54.000 -0.038 0.000 0.856 163 D CB -0.495 40.288 40.800 -0.028 0.000 0.922 163 D HN 0.479 nan 8.370 nan 0.000 0.518 164 G N -0.609 108.143 108.800 -0.081 0.000 2.195 164 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.246 164 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.246 164 G C 0.112 174.971 174.900 -0.068 0.000 0.984 164 G CA 0.188 45.242 45.100 -0.078 0.000 0.633 164 G HN 0.381 nan 8.290 nan 0.000 0.525 165 V N 1.732 121.600 119.914 -0.076 0.000 2.509 165 V HA 0.565 4.685 4.120 -0.001 0.000 0.284 165 V C 0.777 176.813 176.094 -0.096 0.000 1.047 165 V CA 0.110 62.363 62.300 -0.079 0.000 0.952 165 V CB 1.616 33.388 31.823 -0.086 0.000 0.988 165 V HN 0.245 nan 8.190 nan 0.000 0.469 166 T N 5.706 120.213 114.554 -0.078 0.000 2.728 166 T HA 0.315 4.664 4.350 -0.001 0.000 0.296 166 T C -0.159 174.489 174.700 -0.086 0.000 0.940 166 T CA -0.384 61.669 62.100 -0.077 0.000 1.013 166 T CB 0.427 69.265 68.868 -0.051 0.000 0.912 166 T HN 0.592 nan 8.240 nan 0.000 0.484 167 Q N 2.210 121.941 119.800 -0.115 0.000 2.257 167 Q HA 0.550 4.889 4.340 -0.001 0.000 0.262 167 Q C 0.132 176.178 176.000 0.078 0.000 0.997 167 Q CA -0.711 55.038 55.803 -0.090 0.000 0.873 167 Q CB 1.875 30.382 28.738 -0.385 0.000 1.312 167 Q HN 0.781 nan 8.270 nan 0.000 0.450 168 T N -1.482 113.146 114.554 0.123 0.000 2.912 168 T HA 0.839 5.188 4.350 -0.001 0.000 0.288 168 T C 0.282 175.027 174.700 0.075 0.000 1.030 168 T CA -0.596 61.545 62.100 0.068 0.000 1.020 168 T CB 1.036 69.908 68.868 0.007 0.000 1.056 168 T HN 0.438 nan 8.240 nan 0.000 0.480 172 G N 0.977 109.727 108.800 -0.082 0.000 2.199 172 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.254 172 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.254 172 G C 0.025 174.767 174.900 -0.264 0.000 0.982 172 G CA 0.188 45.196 45.100 -0.153 0.000 0.632 172 G HN 0.701 nan 8.290 nan 0.000 0.529 173 D N 0.060 120.345 120.400 -0.192 0.000 2.449 173 D HA 0.349 4.989 4.640 -0.001 0.000 0.236 173 D C 0.442 176.617 176.300 -0.209 0.000 1.149 173 D CA 0.300 54.187 54.000 -0.188 0.000 0.878 173 D CB 0.183 40.919 40.800 -0.107 0.000 1.198 173 D HN 0.231 nan 8.370 nan 0.000 0.446 174 Y N 1.031 121.317 120.300 -0.023 0.000 2.335 174 Y HA 0.219 4.768 4.550 -0.001 0.000 0.331 174 Y C 0.484 176.363 175.900 -0.036 0.000 1.094 174 Y CA -0.333 57.755 58.100 -0.019 0.000 1.253 174 Y CB 0.624 39.085 38.460 0.003 0.000 1.203 174 Y HN 0.059 nan 8.280 nan 0.000 0.508 175 I N 3.189 123.825 120.570 0.110 0.000 2.433 175 I HA 0.592 4.761 4.170 -0.001 0.000 0.292 175 I C -0.200 175.911 176.117 -0.010 0.000 1.001 175 I CA -1.124 60.173 61.300 -0.005 0.000 1.119 175 I CB 1.155 39.103 38.000 -0.087 0.000 1.289 175 I HN 0.628 nan 8.210 nan 0.000 0.438 176 A N 4.300 127.098 122.820 -0.038 0.000 2.355 176 A HA 0.908 5.228 4.320 -0.001 0.000 0.317 176 A C -0.131 177.358 177.584 -0.159 0.000 1.094 176 A CA -0.504 51.501 52.037 -0.052 0.000 0.764 176 A CB 1.721 20.734 19.000 0.022 0.000 1.230 176 A HN 0.855 nan 8.150 nan 0.000 0.448 177 G N 1.417 110.082 108.800 -0.226 0.000 2.617 177 G HA2 0.659 4.618 3.960 -0.001 0.000 0.306 177 G HA3 0.659 4.618 3.960 -0.001 0.000 0.306 177 G C -1.236 173.627 174.900 -0.061 0.000 1.360 177 G CA -0.197 44.622 45.100 -0.468 0.000 0.983 177 G HN 0.969 nan 8.290 nan 0.000 0.496 178 D N -0.360 120.100 120.400 0.101 0.000 3.057 178 D HA 0.179 4.818 4.640 -0.001 0.000 0.328 178 D C 0.397 176.883 176.300 0.311 0.000 1.317 178 D CA -0.744 53.409 54.000 0.255 0.000 0.973 178 D CB 0.118 41.000 40.800 0.138 0.000 1.424 178 D HN 0.113 nan 8.370 nan 0.000 0.569 179 N N -0.545 118.272 118.700 0.195 0.000 2.573 179 N HA -0.012 4.727 4.740 -0.001 0.000 0.187 179 N C 0.490 176.097 175.510 0.161 0.000 1.107 179 N CA 0.348 53.495 53.050 0.161 0.000 0.918 179 N CB -0.347 38.196 38.487 0.093 0.000 0.966 179 N HN 0.338 nan 8.380 nan 0.000 0.448 180 N N 0.127 118.922 118.700 0.159 0.000 2.422 180 N HA 0.072 4.811 4.740 -0.001 0.000 0.181 180 N C 1.220 176.894 175.510 0.273 0.000 1.080 180 N CA 0.661 53.801 53.050 0.149 0.000 0.893 180 N CB 1.079 39.610 38.487 0.074 0.000 0.973 180 N HN 0.217 nan 8.380 nan 0.000 0.456 181 G N 1.019 109.990 108.800 0.286 0.000 2.341 181 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.196 181 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.196 181 G C -1.581 173.343 174.900 0.040 0.000 1.231 181 G CA -0.785 44.471 45.100 0.260 0.000 1.155 181 G HN 0.041 nan 8.290 nan 0.000 0.529 182 I N 0.427 120.968 120.570 -0.050 0.000 2.433 182 I HA 0.670 4.839 4.170 -0.001 0.000 0.292 182 I C 0.255 176.412 176.117 0.066 0.000 1.001 182 I CA -0.787 60.413 61.300 -0.166 0.000 1.119 182 I CB 1.741 39.553 38.000 -0.313 0.000 1.289 182 I HN 0.505 nan 8.210 nan 0.000 0.438 183 V N 5.786 125.757 119.914 0.095 0.000 2.769 183 V HA 0.654 4.773 4.120 -0.001 0.000 0.312 183 V C -0.308 175.865 176.094 0.130 0.000 1.061 183 V CA -0.839 61.587 62.300 0.210 0.000 0.931 183 V CB 2.393 34.340 31.823 0.208 0.000 1.010 183 V HN 0.644 nan 8.190 nan 0.000 0.433 184 R N 3.695 124.314 120.500 0.199 0.000 2.480 184 R HA 0.583 4.922 4.340 -0.001 0.000 0.306 184 R C -1.623 174.759 176.300 0.137 0.000 0.958 184 R CA -0.568 55.595 56.100 0.106 0.000 0.861 184 R CB 1.504 31.813 30.300 0.014 0.000 1.171 184 R HN 0.722 nan 8.270 nan 0.000 0.445 185 I N 6.694 127.338 120.570 0.123 0.000 2.321 185 I HA 0.293 4.463 4.170 -0.001 0.000 0.291 185 I C -1.923 174.231 176.117 0.063 0.000 0.998 185 I CA -2.269 59.100 61.300 0.115 0.000 1.227 185 I CB 2.021 40.133 38.000 0.186 0.000 1.368 185 I HN 0.289 nan 8.210 nan 0.000 0.466 186 P HA 0.032 nan 4.420 nan 0.000 0.279 186 P C 0.918 178.183 177.300 -0.059 0.000 1.318 186 P CA -0.211 62.868 63.100 -0.035 0.000 0.819 186 P CB 1.044 32.714 31.700 -0.050 0.000 0.927 187 V N 1.997 121.875 119.914 -0.059 0.000 2.667 187 V HA -0.202 3.917 4.120 -0.001 0.000 0.252 187 V C 1.950 178.013 176.094 -0.052 0.000 1.065 187 V CA 1.253 63.523 62.300 -0.051 0.000 1.083 187 V CB -1.426 30.328 31.823 -0.116 0.000 0.692 187 V HN 0.297 nan 8.190 nan 0.000 0.468 188 Q N 0.653 120.417 119.800 -0.059 0.000 2.224 188 Q HA -0.092 4.247 4.340 -0.001 0.000 0.203 188 Q C 1.787 177.755 176.000 -0.053 0.000 0.970 188 Q CA 1.753 57.528 55.803 -0.047 0.000 0.865 188 Q CB -0.057 28.656 28.738 -0.042 0.000 0.922 188 Q HN 0.794 nan 8.270 nan 0.000 0.445 189 E N 0.166 120.313 120.200 -0.089 0.000 2.476 189 E HA 0.035 4.384 4.350 -0.001 0.000 0.196 189 E C -0.047 176.404 176.600 -0.248 0.000 1.029 189 E CA 0.149 56.474 56.400 -0.124 0.000 0.896 189 E CB 0.813 30.437 29.700 -0.126 0.000 1.012 189 E HN 0.158 nan 8.360 nan 0.000 0.475 190 T N -1.715 112.707 114.554 -0.220 0.000 2.909 190 T HA 0.228 4.578 4.350 -0.001 0.000 0.299 190 T C -1.106 173.590 174.700 -0.007 0.000 1.073 190 T CA -1.095 60.823 62.100 -0.304 0.000 0.999 190 T CB 2.209 70.805 68.868 -0.455 0.000 1.098 190 T HN -0.207 nan 8.240 nan 0.000 0.477 191 D N 1.886 122.381 120.400 0.157 0.000 2.411 191 D HA 0.301 4.941 4.640 -0.001 0.000 0.225 191 D C 1.074 177.485 176.300 0.185 0.000 1.156 191 D CA -0.891 53.212 54.000 0.171 0.000 0.874 191 D CB 0.154 41.069 40.800 0.191 0.000 1.034 191 D HN 0.587 nan 8.370 nan 0.000 0.502 192 I N 1.868 122.526 120.570 0.146 0.000 2.286 192 I HA -0.256 3.914 4.170 -0.001 0.000 0.248 192 I C 2.247 178.450 176.117 0.142 0.000 1.115 192 I CA 0.569 61.960 61.300 0.152 0.000 1.392 192 I CB -0.030 38.069 38.000 0.164 0.000 1.065 192 I HN 0.280 nan 8.210 nan 0.000 0.418 193 S N 0.600 116.374 115.700 0.123 0.000 2.359 193 S HA -0.254 4.215 4.470 -0.001 0.000 0.224 193 S C 2.023 176.704 174.600 0.134 0.000 1.035 193 S CA 1.559 59.827 58.200 0.112 0.000 1.018 193 S CB -0.293 62.960 63.200 0.088 0.000 0.876 193 S HN 0.398 nan 8.310 nan 0.000 0.448 194 K N 0.738 121.222 120.400 0.139 0.000 2.026 194 K HA -0.086 4.233 4.320 -0.001 0.000 0.208 194 K C 2.208 178.918 176.600 0.183 0.000 1.048 194 K CA 1.120 57.492 56.287 0.141 0.000 0.929 194 K CB -0.294 32.274 32.500 0.113 0.000 0.713 194 K HN 0.221 nan 8.250 nan 0.000 0.439 195 L N 1.090 122.442 121.223 0.215 0.000 2.017 195 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 195 L C 2.081 179.085 176.870 0.222 0.000 1.073 195 L CA 1.448 56.429 54.840 0.236 0.000 0.745 195 L CB -0.450 41.782 42.059 0.287 0.000 0.894 195 L HN 0.004 nan 8.230 nan 0.000 0.432 196 V N -0.671 119.374 119.914 0.218 0.000 2.407 196 V HA -0.304 3.815 4.120 -0.001 0.000 0.248 196 V C 2.473 178.700 176.094 0.221 0.000 1.055 196 V CA 2.202 64.662 62.300 0.267 0.000 1.049 196 V CB -0.971 31.001 31.823 0.249 0.000 0.662 196 V HN 0.571 nan 8.190 nan 0.000 0.455 197 T N -1.026 113.649 114.554 0.200 0.000 2.746 197 T HA -0.243 4.106 4.350 -0.001 0.000 0.267 197 T C 1.722 176.534 174.700 0.186 0.000 1.039 197 T CA 2.092 64.311 62.100 0.198 0.000 1.142 197 T CB -0.372 68.619 68.868 0.206 0.000 0.866 197 T HN 0.629 nan 8.240 nan 0.000 0.444 198 Y N 1.365 121.726 120.300 0.101 0.000 2.181 198 Y HA -0.068 4.481 4.550 -0.001 0.000 0.288 198 Y C 1.996 177.819 175.900 -0.129 0.000 1.146 198 Y CA 1.054 59.171 58.100 0.028 0.000 1.164 198 Y CB -0.357 38.120 38.460 0.029 0.000 0.982 198 Y HN 0.154 nan 8.280 nan 0.000 0.515 199 I N 0.284 120.849 120.570 -0.008 0.000 2.252 199 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 199 I C 2.200 178.039 176.117 -0.463 0.000 1.102 199 I CA 1.636 62.757 61.300 -0.299 0.000 1.385 199 I CB -0.423 37.235 38.000 -0.569 0.000 1.064 199 I HN 0.282 nan 8.210 nan 0.000 0.414 200 E N 0.719 120.747 120.200 -0.287 0.000 2.070 200 E HA -0.310 4.039 4.350 -0.001 0.000 0.197 200 E C 2.077 178.540 176.600 -0.229 0.000 1.004 200 E CA 1.457 57.773 56.400 -0.140 0.000 0.805 200 E CB -0.062 29.673 29.700 0.058 0.000 0.744 200 E HN 0.193 nan 8.360 nan 0.000 0.451 201 K N 0.672 120.857 120.400 -0.359 0.000 2.057 201 K HA -0.080 4.240 4.320 -0.001 0.000 0.206 201 K C 2.171 178.459 176.600 -0.521 0.000 1.050 201 K CA 1.431 57.395 56.287 -0.538 0.000 0.935 201 K CB -0.484 31.364 32.500 -1.087 0.000 0.715 201 K HN -0.030 nan 8.250 nan 0.000 0.439 202 S N -0.116 115.217 115.700 -0.612 0.000 2.383 202 S HA -0.087 4.382 4.470 -0.001 0.000 0.229 202 S C 1.876 176.306 174.600 -0.284 0.000 1.030 202 S CA 1.386 59.301 58.200 -0.474 0.000 1.002 202 S CB -0.350 62.561 63.200 -0.482 0.000 0.829 202 S HN 0.372 nan 8.310 nan 0.000 0.467 203 I N 1.179 121.592 120.570 -0.261 0.000 2.208 203 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 203 I C 2.674 178.712 176.117 -0.130 0.000 1.097 203 I CA 1.779 62.979 61.300 -0.167 0.000 1.363 203 I CB -0.384 37.533 38.000 -0.138 0.000 1.051 203 I HN 0.467 nan 8.210 nan 0.000 0.413 204 E N 0.755 120.866 120.200 -0.149 0.000 2.077 204 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 204 E C 2.324 178.853 176.600 -0.118 0.000 0.989 204 E CA 1.286 57.617 56.400 -0.116 0.000 0.800 204 E CB 0.176 29.803 29.700 -0.122 0.000 0.746 204 E HN 0.263 nan 8.360 nan 0.000 0.452 205 V N 1.760 121.577 119.914 -0.161 0.000 2.295 205 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 205 V C 1.832 177.866 176.094 -0.101 0.000 1.049 205 V CA 2.165 64.381 62.300 -0.140 0.000 1.024 205 V CB -0.482 31.232 31.823 -0.183 0.000 0.648 205 V HN 0.290 nan 8.190 nan 0.000 0.447 206 D N -0.329 120.010 120.400 -0.103 0.000 2.144 206 D HA -0.128 4.511 4.640 -0.001 0.000 0.200 206 D C 1.930 178.198 176.300 -0.054 0.000 0.978 206 D CA 0.920 54.876 54.000 -0.072 0.000 0.833 206 D CB -0.298 40.459 40.800 -0.071 0.000 0.961 206 D HN 0.317 nan 8.370 nan 0.000 0.470 207 L N 0.679 121.869 121.223 -0.056 0.000 2.012 207 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 207 L C 2.119 178.967 176.870 -0.036 0.000 1.073 207 L CA 1.483 56.299 54.840 -0.040 0.000 0.748 207 L CB -0.663 41.373 42.059 -0.038 0.000 0.891 207 L HN 0.030 nan 8.230 nan 0.000 0.431 208 L N -1.885 119.312 121.223 -0.044 0.000 2.046 208 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 208 L C 2.422 179.273 176.870 -0.033 0.000 1.077 208 L CA 1.075 55.892 54.840 -0.037 0.000 0.747 208 L CB -0.661 41.372 42.059 -0.043 0.000 0.896 208 L HN 0.117 nan 8.230 nan 0.000 0.432 209 V N -1.012 118.880 119.914 -0.037 0.000 2.343 209 V HA -0.309 3.810 4.120 -0.001 0.000 0.247 209 V C 2.708 178.787 176.094 -0.025 0.000 1.051 209 V CA 2.027 64.309 62.300 -0.031 0.000 1.036 209 V CB -0.442 31.360 31.823 -0.034 0.000 0.654 209 V HN 0.490 nan 8.190 nan 0.000 0.451 210 S N -0.542 115.143 115.700 -0.025 0.000 2.359 210 S HA -0.233 4.236 4.470 -0.001 0.000 0.224 210 S C 2.026 176.617 174.600 -0.016 0.000 1.035 210 S CA 1.695 59.884 58.200 -0.019 0.000 1.018 210 S CB -0.281 62.908 63.200 -0.019 0.000 0.876 210 S HN 0.630 nan 8.310 nan 0.000 0.448 211 E N 1.169 121.359 120.200 -0.017 0.000 2.110 211 E HA -0.110 4.240 4.350 -0.001 0.000 0.193 211 E C 1.834 178.426 176.600 -0.013 0.000 0.988 211 E CA 1.138 57.530 56.400 -0.014 0.000 0.804 211 E CB -0.655 29.037 29.700 -0.014 0.000 0.745 211 E HN 0.576 nan 8.360 nan 0.000 0.458 212 D N 0.740 121.131 120.400 -0.015 0.000 2.104 212 D HA -0.129 4.511 4.640 -0.001 0.000 0.194 212 D C 2.152 178.446 176.300 -0.011 0.000 0.994 212 D CA 0.765 54.757 54.000 -0.013 0.000 0.830 212 D CB -0.343 40.447 40.800 -0.015 0.000 0.959 212 D HN 0.197 nan 8.370 nan 0.000 0.452 213 I N 0.697 121.260 120.570 -0.012 0.000 2.226 213 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 213 I C 2.176 178.288 176.117 -0.008 0.000 1.100 213 I CA 1.170 62.464 61.300 -0.010 0.000 1.374 213 I CB -0.162 37.832 38.000 -0.011 0.000 1.057 213 I HN -0.048 nan 8.210 nan 0.000 0.413 214 K N 0.667 121.062 120.400 -0.008 0.000 2.280 214 K HA -0.123 4.196 4.320 -0.001 0.000 0.202 214 K C 1.175 177.771 176.600 -0.006 0.000 1.047 214 K CA 1.251 57.535 56.287 -0.006 0.000 0.942 214 K CB -0.316 32.180 32.500 -0.006 0.000 0.739 214 K HN 0.458 nan 8.250 nan 0.000 0.457 215 N N -0.443 118.253 118.700 -0.007 0.000 2.322 215 N HA 0.027 4.767 4.740 -0.001 0.000 0.194 215 N C 0.448 175.954 175.510 -0.006 0.000 1.126 215 N CA 0.241 53.287 53.050 -0.006 0.000 0.845 215 N CB 0.961 39.444 38.487 -0.007 0.000 0.976 215 N HN 0.261 nan 8.380 nan 0.000 0.475 216 G N 0.957 109.753 108.800 -0.006 0.000 2.157 216 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.248 216 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.248 216 G C 0.072 174.969 174.900 -0.006 0.000 0.979 216 G CA -0.436 44.661 45.100 -0.005 0.000 0.650 216 G HN 0.246 nan 8.290 nan 0.000 0.529 217 I N 2.041 122.607 120.570 -0.007 0.000 2.471 217 I HA 0.223 4.392 4.170 -0.001 0.000 0.286 217 I C -1.534 174.579 176.117 -0.008 0.000 1.079 217 I CA -1.953 59.343 61.300 -0.007 0.000 1.398 217 I CB 0.880 38.875 38.000 -0.009 0.000 1.403 217 I HN -0.104 nan 8.210 nan 0.000 0.530 218 P HA -0.031 nan 4.420 nan 0.000 0.268 218 P C 0.315 177.610 177.300 -0.008 0.000 1.208 218 P CA 0.051 63.147 63.100 -0.007 0.000 0.777 218 P CB 0.772 32.468 31.700 -0.006 0.000 0.875 219 A N 3.482 126.297 122.820 -0.009 0.000 1.902 219 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 219 A C 2.068 179.646 177.584 -0.011 0.000 1.181 219 A CA 1.634 53.665 52.037 -0.010 0.000 0.623 219 A CB -0.991 18.003 19.000 -0.010 0.000 0.818 219 A HN 0.576 nan 8.150 nan 0.000 0.443 220 K N -0.532 119.863 120.400 -0.009 0.000 2.002 220 K HA -0.244 4.076 4.320 -0.001 0.000 0.209 220 K C 2.367 178.961 176.600 -0.009 0.000 1.048 220 K CA 1.809 58.091 56.287 -0.008 0.000 0.930 220 K CB -0.256 32.240 32.500 -0.007 0.000 0.714 220 K HN 0.647 nan 8.250 nan 0.000 0.438 221 Q N 0.037 119.833 119.800 -0.008 0.000 2.030 221 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 221 Q C 1.920 177.914 176.000 -0.011 0.000 0.986 221 Q CA 1.941 57.739 55.803 -0.008 0.000 0.843 221 Q CB -0.247 28.487 28.738 -0.007 0.000 0.904 221 Q HN 0.427 nan 8.270 nan 0.000 0.420 222 A N 0.500 123.313 122.820 -0.012 0.000 1.883 222 A HA -0.268 4.052 4.320 -0.001 0.000 0.217 222 A C 1.970 179.543 177.584 -0.019 0.000 1.186 222 A CA 1.823 53.851 52.037 -0.015 0.000 0.624 222 A CB -0.663 18.327 19.000 -0.016 0.000 0.822 222 A HN 0.580 nan 8.150 nan 0.000 0.444 223 Q N -0.586 119.203 119.800 -0.018 0.000 2.050 223 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 223 Q C 1.981 177.970 176.000 -0.018 0.000 0.980 223 Q CA 1.428 57.219 55.803 -0.020 0.000 0.840 223 Q CB -0.236 28.492 28.738 -0.017 0.000 0.898 223 Q HN 0.631 nan 8.270 nan 0.000 0.424 224 N N 0.927 119.619 118.700 -0.013 0.000 2.069 224 N HA -0.187 4.553 4.740 -0.001 0.000 0.191 224 N C 1.377 176.880 175.510 -0.011 0.000 1.031 224 N CA 1.648 54.692 53.050 -0.010 0.000 0.852 224 N CB -0.472 38.011 38.487 -0.007 0.000 1.018 224 N HN 0.265 nan 8.380 nan 0.000 0.423 225 D N 0.451 120.844 120.400 -0.013 0.000 2.084 225 D HA -0.088 4.551 4.640 -0.001 0.000 0.194 225 D C 1.749 178.038 176.300 -0.018 0.000 0.990 225 D CA 1.172 55.164 54.000 -0.013 0.000 0.826 225 D CB 0.167 40.959 40.800 -0.013 0.000 0.971 225 D HN -0.002 nan 8.370 nan 0.000 0.453 226 R N 0.068 120.553 120.500 -0.026 0.000 2.093 226 R HA 0.126 4.465 4.340 -0.001 0.000 0.224 226 R C 2.428 178.699 176.300 -0.048 0.000 1.101 226 R CA 0.638 56.715 56.100 -0.038 0.000 0.979 226 R CB -0.548 29.725 30.300 -0.045 0.000 0.877 226 R HN 0.325 nan 8.270 nan 0.000 0.441 227 R N 0.918 121.394 120.500 -0.040 0.000 2.276 227 R HA 0.006 4.346 4.340 -0.001 0.000 0.203 227 R C 2.126 178.412 176.300 -0.023 0.000 1.017 227 R CA 0.913 56.988 56.100 -0.043 0.000 1.010 227 R CB -0.124 30.158 30.300 -0.029 0.000 0.900 227 R HN 0.263 nan 8.270 nan 0.000 0.469 228 S N 1.113 116.806 115.700 -0.012 0.000 2.392 228 S HA -0.176 4.293 4.470 -0.001 0.000 0.232 228 S C 2.209 176.819 174.600 0.016 0.000 1.041 228 S CA 1.624 59.826 58.200 0.003 0.000 1.026 228 S CB -0.878 62.324 63.200 0.003 0.000 0.845 228 S HN 0.286 nan 8.310 nan 0.000 0.465 229 V N -0.017 119.900 119.914 0.005 0.000 2.759 229 V HA 0.057 4.176 4.120 -0.001 0.000 0.256 229 V C 2.256 178.393 176.094 0.072 0.000 1.080 229 V CA 1.348 63.670 62.300 0.037 0.000 1.101 229 V CB -1.198 30.631 31.823 0.011 0.000 0.698 229 V HN 0.504 nan 8.190 nan 0.000 0.477 230 L N 0.215 121.441 121.223 0.004 0.000 2.141 230 L HA -0.117 4.222 4.340 -0.001 0.000 0.209 230 L C 2.767 179.751 176.870 0.191 0.000 1.094 230 L CA 2.068 56.921 54.840 0.022 0.000 0.763 230 L CB -0.675 41.364 42.059 -0.032 0.000 0.908 230 L HN 0.371 nan 8.230 nan 0.000 0.437 231 K N 0.542 121.020 120.400 0.130 0.000 2.113 231 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 231 K C 1.911 178.585 176.600 0.123 0.000 1.047 231 K CA 1.301 57.654 56.287 0.110 0.000 0.928 231 K CB 0.130 32.668 32.500 0.062 0.000 0.716 231 K HN 0.129 nan 8.250 nan 0.000 0.446 232 K N -0.265 120.225 120.400 0.149 0.000 2.365 232 K HA -0.126 4.193 4.320 -0.001 0.000 0.199 232 K C 1.374 178.018 176.600 0.073 0.000 1.045 232 K CA 1.109 57.458 56.287 0.102 0.000 0.962 232 K CB -0.054 32.503 32.500 0.096 0.000 0.759 232 K HN 0.399 nan 8.250 nan 0.000 0.469 233 Y N -0.348 119.984 120.300 0.054 0.000 2.457 233 Y HA 0.095 4.644 4.550 -0.001 0.000 0.263 233 Y C 1.777 177.760 175.900 0.138 0.000 1.164 233 Y CA -0.185 57.972 58.100 0.095 0.000 1.274 233 Y CB 0.435 38.949 38.460 0.091 0.000 1.097 233 Y HN -0.107 nan 8.280 nan 0.000 0.523 234 I N -1.264 119.430 120.570 0.207 0.000 2.899 234 I HA 0.189 4.359 4.170 -0.001 0.000 0.257 234 I C 1.149 177.271 176.117 0.009 0.000 1.115 234 I CA 1.547 62.886 61.300 0.066 0.000 1.451 234 I CB -0.927 37.093 38.000 0.032 0.000 1.251 234 I HN 0.174 nan 8.210 nan 0.000 0.456 235 H N 0.000 119.078 119.070 0.013 0.000 2.539 235 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 235 H CA 0.000 nan 56.048 nan 0.000 1.023 235 H CB 0.000 nan 29.762 nan 0.000 1.292 235 H HN 0.000 nan 8.280 nan 0.000 0.496