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 1w4b_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTS 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 0.000 176.191 176.300 -0.182 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.175 0.000 1.302 2 I N -0.912 119.521 120.570 -0.229 0.000 2.677 2 I HA 0.650 4.821 4.170 0.000 0.000 0.305 2 I C -0.992 174.856 176.117 -0.449 0.000 0.988 2 I CA -0.447 60.739 61.300 -0.189 0.000 1.260 2 I CB 1.221 39.166 38.000 -0.093 0.000 1.410 2 I HN 0.551 nan 8.210 nan 0.000 0.523 3 H N 4.668 123.685 119.070 -0.088 0.000 2.717 3 H HA 0.572 5.128 4.556 0.001 0.000 0.366 3 H C -1.017 174.030 175.328 -0.468 0.000 1.132 3 H CA -0.614 55.268 56.048 -0.275 0.000 1.180 3 H CB 2.510 32.097 29.762 -0.292 0.000 1.678 3 H HN 0.495 nan 8.280 nan 0.000 0.537 4 L N 2.765 123.738 121.223 -0.417 0.000 2.331 4 L HA 0.451 4.791 4.340 0.000 0.000 0.275 4 L C -1.045 175.516 176.870 -0.515 0.000 1.022 4 L CA -0.755 53.882 54.840 -0.338 0.000 0.812 4 L CB 0.899 42.873 42.059 -0.141 0.000 1.257 4 L HN 0.474 nan 8.230 nan 0.000 0.435 5 Y N -0.388 119.971 120.300 0.100 0.000 2.571 5 Y HA 0.436 4.986 4.550 0.001 0.000 0.341 5 Y C -0.616 175.327 175.900 0.071 0.000 1.076 5 Y CA -1.420 56.749 58.100 0.114 0.000 1.029 5 Y CB 1.743 40.313 38.460 0.184 0.000 1.308 5 Y HN 0.627 nan 8.280 nan 0.000 0.461 6 D N -0.303 120.256 120.400 0.264 0.000 2.553 6 D HA 0.611 5.251 4.640 0.000 0.000 0.249 6 D C 0.779 177.183 176.300 0.173 0.000 1.062 6 D CA -0.479 53.613 54.000 0.154 0.000 1.085 6 D CB 0.925 41.787 40.800 0.104 0.000 1.350 6 D HN 0.597 nan 8.370 nan 0.000 0.575 7 A N 0.220 123.108 122.820 0.112 0.000 1.892 7 A HA -0.272 4.049 4.320 0.000 0.000 0.218 7 A C 1.842 179.522 177.584 0.159 0.000 1.188 7 A CA 1.993 54.105 52.037 0.124 0.000 0.631 7 A CB -0.864 18.181 19.000 0.075 0.000 0.822 7 A HN 0.593 nan 8.150 nan 0.000 0.447 8 K N 0.008 120.480 120.400 0.120 0.000 2.002 8 K HA -0.137 4.184 4.320 0.000 0.000 0.209 8 K C 2.459 179.129 176.600 0.117 0.000 1.048 8 K CA 1.786 58.132 56.287 0.099 0.000 0.930 8 K CB -0.294 32.250 32.500 0.073 0.000 0.714 8 K HN 0.682 nan 8.250 nan 0.000 0.438 9 S N 0.604 116.405 115.700 0.169 0.000 2.428 9 S HA -0.132 4.338 4.470 0.000 0.000 0.230 9 S C 1.898 176.622 174.600 0.207 0.000 1.014 9 S CA 0.575 58.898 58.200 0.205 0.000 0.957 9 S CB -0.463 62.906 63.200 0.282 0.000 0.784 9 S HN 0.293 nan 8.310 nan 0.000 0.499 10 F N 3.041 123.013 119.950 0.036 0.000 2.146 10 F HA 0.184 4.711 4.527 0.000 0.000 0.298 10 F C 2.514 178.243 175.800 -0.118 0.000 1.096 10 F CA 0.713 58.606 58.000 -0.178 0.000 1.275 10 F CB -0.912 37.989 39.000 -0.165 0.000 1.008 10 F HN 0.277 nan 8.300 nan 0.000 0.480 11 A N 0.279 123.087 122.820 -0.020 0.000 1.933 11 A HA -0.198 4.122 4.320 0.000 0.000 0.218 11 A C 2.269 179.758 177.584 -0.159 0.000 1.175 11 A CA 1.783 53.747 52.037 -0.121 0.000 0.628 11 A CB -0.669 18.331 19.000 -0.000 0.000 0.814 11 A HN 0.453 nan 8.150 nan 0.000 0.444 12 K N -0.943 119.407 120.400 -0.083 0.000 2.057 12 K HA -0.106 4.214 4.320 0.000 0.000 0.207 12 K C 1.941 178.481 176.600 -0.101 0.000 1.049 12 K CA 1.326 57.577 56.287 -0.060 0.000 0.931 12 K CB -0.375 32.124 32.500 -0.001 0.000 0.714 12 K HN 0.416 nan 8.250 nan 0.000 0.440 13 L N 1.606 122.729 121.223 -0.166 0.000 1.989 13 L HA -0.185 4.155 4.340 0.000 0.000 0.211 13 L C 2.152 178.873 176.870 -0.249 0.000 1.071 13 L CA 1.718 56.437 54.840 -0.200 0.000 0.749 13 L CB -0.309 41.556 42.059 -0.324 0.000 0.890 13 L HN 0.036 nan 8.230 nan 0.000 0.431 14 R N -0.064 120.177 120.500 -0.431 0.000 2.091 14 R HA -0.086 4.254 4.340 0.000 0.000 0.238 14 R C 2.206 178.439 176.300 -0.111 0.000 1.136 14 R CA 1.376 57.280 56.100 -0.326 0.000 0.959 14 R CB -1.174 28.849 30.300 -0.463 0.000 0.856 14 R HN 0.581 nan 8.270 nan 0.000 0.437 15 A N 1.083 123.836 122.820 -0.111 0.000 1.902 15 A HA -0.092 4.228 4.320 0.000 0.000 0.217 15 A C 2.392 180.013 177.584 0.063 0.000 1.181 15 A CA 1.889 53.907 52.037 -0.032 0.000 0.623 15 A CB -0.565 18.401 19.000 -0.056 0.000 0.818 15 A HN 0.359 nan 8.150 nan 0.000 0.443 16 A N -0.777 122.060 122.820 0.028 0.000 1.930 16 A HA -0.179 4.142 4.320 0.000 0.000 0.217 16 A C 2.109 179.764 177.584 0.117 0.000 1.175 16 A CA 1.633 53.711 52.037 0.067 0.000 0.627 16 A CB -0.526 18.495 19.000 0.036 0.000 0.815 16 A HN 0.655 nan 8.150 nan 0.000 0.443 17 Q N -2.077 117.775 119.800 0.087 0.000 2.119 17 Q HA -0.170 4.170 4.340 0.000 0.000 0.201 17 Q C 1.969 178.070 176.000 0.168 0.000 0.972 17 Q CA 1.670 57.534 55.803 0.102 0.000 0.847 17 Q CB -0.361 28.395 28.738 0.031 0.000 0.903 17 Q HN 0.819 nan 8.270 nan 0.000 0.433 18 Y N 0.974 121.319 120.300 0.076 0.000 2.145 18 Y HA -0.267 4.283 4.550 0.000 0.000 0.286 18 Y C 2.258 178.307 175.900 0.249 0.000 1.145 18 Y CA 1.484 59.695 58.100 0.186 0.000 1.148 18 Y CB -0.299 38.229 38.460 0.112 0.000 0.981 18 Y HN 0.103 nan 8.280 nan 0.000 0.507 19 A N 0.294 123.323 122.820 0.349 0.000 1.933 19 A HA -0.125 4.195 4.320 0.000 0.000 0.218 19 A C 2.370 180.048 177.584 0.157 0.000 1.175 19 A CA 1.651 53.832 52.037 0.241 0.000 0.628 19 A CB -1.444 17.661 19.000 0.174 0.000 0.814 19 A HN 0.591 nan 8.150 nan 0.000 0.444 20 A N -1.713 121.209 122.820 0.170 0.000 2.024 20 A HA -0.019 4.301 4.320 0.000 0.000 0.220 20 A C 1.941 179.577 177.584 0.086 0.000 1.164 20 A CA 1.695 53.841 52.037 0.182 0.000 0.643 20 A CB -0.503 18.643 19.000 0.242 0.000 0.806 20 A HN 0.732 nan 8.150 nan 0.000 0.451 21 F N -1.424 118.455 119.950 -0.119 0.000 2.399 21 F HA 0.128 4.656 4.527 0.000 0.000 0.282 21 F C 2.395 178.026 175.800 -0.282 0.000 1.027 21 F CA 1.108 58.953 58.000 -0.260 0.000 1.333 21 F CB -0.061 38.666 39.000 -0.454 0.000 1.132 21 F HN 0.267 nan 8.300 nan 0.000 0.590 22 H N -0.807 118.185 119.070 -0.130 0.000 2.403 22 H HA 0.009 4.565 4.556 0.000 0.000 0.298 22 H C 1.889 177.139 175.328 -0.131 0.000 1.059 22 H CA 2.077 58.011 56.048 -0.191 0.000 1.363 22 H CB -0.378 29.223 29.762 -0.268 0.000 1.410 22 H HN 0.374 nan 8.280 nan 0.000 0.528 23 T N -2.518 112.080 114.554 0.073 0.000 2.959 23 T HA 0.066 4.417 4.350 0.000 0.000 0.254 23 T C 0.462 175.175 174.700 0.021 0.000 1.003 23 T CA -0.407 61.725 62.100 0.053 0.000 0.950 23 T CB 0.412 69.339 68.868 0.099 0.000 1.090 23 T HN -0.108 nan 8.240 nan 0.000 0.503 24 D N 2.640 123.051 120.400 0.020 0.000 2.382 24 D HA 0.521 5.161 4.640 0.000 0.000 0.240 24 D C 0.321 176.621 176.300 0.000 0.000 1.146 24 D CA 0.067 54.084 54.000 0.028 0.000 0.897 24 D CB 0.852 41.697 40.800 0.074 0.000 1.197 24 D HN 0.536 nan 8.370 nan 0.000 0.432 25 A N 2.650 125.479 122.820 0.016 0.000 2.477 25 A HA 0.351 4.671 4.320 0.000 0.000 0.246 25 A C -2.153 175.441 177.584 0.017 0.000 1.078 25 A CA -1.008 51.035 52.037 0.011 0.000 0.770 25 A CB -0.179 18.834 19.000 0.022 0.000 1.011 25 A HN 0.317 nan 8.150 nan 0.000 0.494 26 P HA 0.199 nan 4.420 nan 0.000 0.262 26 P C 1.088 178.415 177.300 0.046 0.000 1.182 26 P CA 1.924 65.023 63.100 -0.002 0.000 0.761 26 P CB 0.569 32.263 31.700 -0.010 0.000 0.795 27 G N 2.655 111.499 108.800 0.073 0.000 2.184 27 G HA2 -0.334 3.626 3.960 0.000 0.000 0.264 27 G HA3 -0.334 3.626 3.960 0.000 0.000 0.264 27 G C 1.325 176.353 174.900 0.215 0.000 0.975 27 G CA 0.702 45.883 45.100 0.135 0.000 0.642 27 G HN 0.581 nan 8.290 nan 0.000 0.536 28 S N -1.263 114.542 115.700 0.175 0.000 2.382 28 S HA -0.118 4.352 4.470 0.000 0.000 0.228 28 S C 1.874 176.618 174.600 0.241 0.000 1.027 28 S CA 1.483 59.783 58.200 0.166 0.000 0.991 28 S CB -0.474 62.788 63.200 0.104 0.000 0.823 28 S HN 0.783 nan 8.310 nan 0.000 0.469 29 W N 1.634 122.987 121.300 0.089 0.000 2.358 29 W HA -0.101 4.559 4.660 0.000 0.000 0.303 29 W C 1.891 178.489 176.519 0.131 0.000 1.208 29 W CA 0.943 58.349 57.345 0.102 0.000 1.274 29 W CB -0.778 28.727 29.460 0.075 0.000 1.138 29 W HN 0.381 nan 8.180 nan 0.000 0.515 30 F N 2.274 122.420 119.950 0.328 0.000 2.095 30 F HA -0.263 4.264 4.527 0.000 0.000 0.298 30 F C 2.094 177.942 175.800 0.081 0.000 1.104 30 F CA 2.566 60.673 58.000 0.179 0.000 1.232 30 F CB -0.799 38.265 39.000 0.107 0.000 0.987 30 F HN -0.272 nan 8.300 nan 0.000 0.475 31 D N -0.979 119.487 120.400 0.109 0.000 2.123 31 D HA -0.242 4.398 4.640 0.000 0.000 0.196 31 D C 2.329 178.556 176.300 -0.121 0.000 0.992 31 D CA 1.645 55.619 54.000 -0.043 0.000 0.833 31 D CB -0.815 40.026 40.800 0.068 0.000 0.954 31 D HN 0.499 nan 8.370 nan 0.000 0.455 32 H N 0.502 119.488 119.070 -0.140 0.000 2.321 32 H HA -0.122 4.434 4.556 0.000 0.000 0.300 32 H C 1.902 177.068 175.328 -0.270 0.000 1.087 32 H CA 2.377 58.294 56.048 -0.218 0.000 1.319 32 H CB 0.167 29.745 29.762 -0.306 0.000 1.379 32 H HN 0.226 nan 8.280 nan 0.000 0.501 33 T N -1.966 112.335 114.554 -0.423 0.000 2.867 33 T HA -0.048 4.302 4.350 0.000 0.000 0.268 33 T C 2.307 176.718 174.700 -0.482 0.000 1.057 33 T CA 1.178 62.990 62.100 -0.481 0.000 1.136 33 T CB -0.467 68.228 68.868 -0.289 0.000 0.874 33 T HN 0.166 nan 8.240 nan 0.000 0.466 34 S N 1.339 116.729 115.700 -0.515 0.000 2.382 34 S HA 0.062 4.532 4.470 0.000 0.000 0.228 34 S C 2.363 176.763 174.600 -0.333 0.000 1.027 34 S CA 1.090 59.006 58.200 -0.473 0.000 0.991 34 S CB -1.017 61.857 63.200 -0.544 0.000 0.823 34 S HN 0.787 nan 8.310 nan 0.000 0.469 35 G N 1.092 109.690 108.800 -0.338 0.000 2.402 35 G HA2 -0.135 3.826 3.960 0.000 0.000 0.216 35 G HA3 -0.135 3.826 3.960 0.000 0.000 0.216 35 G C 1.433 176.163 174.900 -0.283 0.000 1.162 35 G CA 0.888 45.824 45.100 -0.272 0.000 0.777 35 G HN 0.428 nan 8.290 nan 0.000 0.539 36 V N 0.841 120.516 119.914 -0.398 0.000 2.343 36 V HA -0.105 4.015 4.120 0.000 0.000 0.247 36 V C 2.899 178.864 176.094 -0.214 0.000 1.051 36 V CA 1.358 63.465 62.300 -0.321 0.000 1.036 36 V CB -0.383 31.203 31.823 -0.395 0.000 0.654 36 V HN 0.327 nan 8.190 nan 0.000 0.451 37 L N 0.412 121.498 121.223 -0.228 0.000 2.056 37 L HA -0.177 4.163 4.340 0.000 0.000 0.207 37 L C 2.691 179.498 176.870 -0.105 0.000 1.078 37 L CA 1.877 56.629 54.840 -0.146 0.000 0.749 37 L CB -0.679 41.290 42.059 -0.151 0.000 0.901 37 L HN 0.519 nan 8.230 nan 0.000 0.433 38 E N -0.449 119.676 120.200 -0.124 0.000 2.347 38 E HA -0.153 4.197 4.350 0.000 0.000 0.196 38 E C 1.826 178.384 176.600 -0.071 0.000 1.008 38 E CA 1.217 57.564 56.400 -0.089 0.000 0.852 38 E CB -0.224 29.420 29.700 -0.094 0.000 0.783 38 E HN 0.489 nan 8.360 nan 0.000 0.505 39 S N 0.523 116.173 115.700 -0.083 0.000 2.575 39 S HA 0.117 4.587 4.470 0.000 0.000 0.215 39 S C 0.729 175.303 174.600 -0.044 0.000 0.966 39 S CA -0.540 57.623 58.200 -0.063 0.000 0.911 39 S CB 0.123 63.278 63.200 -0.075 0.000 0.780 39 S HN 0.036 nan 8.310 nan 0.000 0.514 40 V N 2.817 122.707 119.914 -0.041 0.000 2.555 40 V HA 0.157 4.277 4.120 0.000 0.000 0.286 40 V C 0.638 176.730 176.094 -0.004 0.000 1.044 40 V CA -0.402 61.887 62.300 -0.018 0.000 1.026 40 V CB 0.817 32.632 31.823 -0.012 0.000 0.981 40 V HN 0.528 nan 8.190 nan 0.000 0.480 41 E N 3.794 124.000 120.200 0.009 0.000 2.608 41 E HA -0.055 4.295 4.350 0.000 0.000 0.259 41 E C -0.134 176.481 176.600 0.025 0.000 0.951 41 E CA -0.004 56.408 56.400 0.020 0.000 0.945 41 E CB 0.248 29.970 29.700 0.037 0.000 0.916 41 E HN 0.605 nan 8.360 nan 0.000 0.477 42 D N 1.992 122.405 120.400 0.020 0.000 2.506 42 D HA -0.023 4.617 4.640 0.000 0.000 0.234 42 D C 1.174 177.498 176.300 0.040 0.000 1.143 42 D CA 1.358 55.371 54.000 0.022 0.000 0.871 42 D CB 0.943 41.753 40.800 0.016 0.000 1.190 42 D HN 0.806 nan 8.370 nan 0.000 0.459 43 G N 2.205 111.026 108.800 0.035 0.000 2.234 43 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 43 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 43 G C 0.572 175.497 174.900 0.042 0.000 0.987 43 G CA 0.492 45.624 45.100 0.054 0.000 0.625 43 G HN 0.581 nan 8.290 nan 0.000 0.532 44 T N 3.452 118.021 114.554 0.025 0.000 2.888 44 T HA 0.450 4.800 4.350 0.000 0.000 0.301 44 T C -2.126 172.484 174.700 -0.151 0.000 1.001 44 T CA -0.288 61.788 62.100 -0.040 0.000 1.147 44 T CB 1.480 70.355 68.868 0.012 0.000 0.931 44 T HN 0.104 nan 8.240 nan 0.000 0.541 45 P HA 0.105 nan 4.420 nan 0.000 0.267 45 P C 0.702 177.932 177.300 -0.117 0.000 1.205 45 P CA -0.187 62.733 63.100 -0.300 0.000 0.765 45 P CB 0.572 31.971 31.700 -0.502 0.000 0.828 46 V N 1.686 121.587 119.914 -0.022 0.000 3.539 46 V HA 0.411 4.532 4.120 0.000 0.000 0.262 46 V C 0.030 176.195 176.094 0.118 0.000 1.381 46 V CA 0.284 62.648 62.300 0.106 0.000 1.060 46 V CB 0.048 31.984 31.823 0.190 0.000 0.842 46 V HN 0.276 nan 8.190 nan 0.000 0.445 47 L N 1.313 122.519 121.223 -0.029 0.000 2.482 47 L HA 0.944 5.284 4.340 0.000 0.000 0.263 47 L C -0.768 176.032 176.870 -0.117 0.000 0.957 47 L CA -0.315 54.396 54.840 -0.214 0.000 0.836 47 L CB 1.811 43.600 42.059 -0.450 0.000 1.324 47 L HN 0.302 nan 8.230 nan 0.000 0.406 48 A N 5.526 128.235 122.820 -0.185 0.000 2.371 48 A HA 0.864 5.184 4.320 0.000 0.000 0.311 48 A C -1.420 176.103 177.584 -0.102 0.000 1.068 48 A CA -0.450 51.521 52.037 -0.111 0.000 0.744 48 A CB 1.223 20.133 19.000 -0.150 0.000 1.239 48 A HN 0.852 nan 8.150 nan 0.000 0.435 49 I N 1.432 121.989 120.570 -0.022 0.000 2.802 49 I HA 0.674 4.844 4.170 0.000 0.000 0.298 49 I C 0.348 176.492 176.117 0.044 0.000 1.176 49 I CA -0.681 60.604 61.300 -0.025 0.000 1.025 49 I CB 2.077 40.033 38.000 -0.074 0.000 1.243 49 I HN 0.786 nan 8.210 nan 0.000 0.424 50 G N 5.737 114.581 108.800 0.073 0.000 2.390 50 G HA2 0.493 4.453 3.960 0.000 0.000 0.270 50 G HA3 0.493 4.453 3.960 0.000 0.000 0.270 50 G C -0.189 174.862 174.900 0.252 0.000 1.211 50 G CA -0.289 44.900 45.100 0.148 0.000 0.842 50 G HN 0.641 nan 8.290 nan 0.000 0.519 51 V N 0.750 120.829 119.914 0.276 0.000 3.463 51 V HA 0.497 4.617 4.120 0.000 0.000 0.302 51 V C 1.528 177.835 176.094 0.355 0.000 1.097 51 V CA -0.228 62.304 62.300 0.386 0.000 1.003 51 V CB 1.247 33.263 31.823 0.322 0.000 1.229 51 V HN 0.820 nan 8.190 nan 0.000 0.444 52 E N 0.952 121.366 120.200 0.355 0.000 2.086 52 E HA -0.256 4.094 4.350 0.000 0.000 0.200 52 E C 2.099 178.696 176.600 -0.005 0.000 1.012 52 E CA 2.536 58.943 56.400 0.013 0.000 0.812 52 E CB -0.263 29.489 29.700 0.087 0.000 0.743 52 E HN 1.019 nan 8.360 nan 0.000 0.453 53 S N -1.688 114.048 115.700 0.060 0.000 2.419 53 S HA -0.034 4.436 4.470 0.000 0.000 0.233 53 S C 1.706 176.317 174.600 0.019 0.000 1.016 53 S CA 1.130 59.342 58.200 0.020 0.000 0.974 53 S CB 0.165 63.364 63.200 -0.002 0.000 0.786 53 S HN 0.587 nan 8.310 nan 0.000 0.492 54 G N 0.317 109.152 108.800 0.058 0.000 2.255 54 G HA2 -0.132 3.828 3.960 0.000 0.000 0.196 54 G HA3 -0.132 3.828 3.960 0.000 0.000 0.196 54 G C -0.320 174.628 174.900 0.080 0.000 0.998 54 G CA -0.004 45.135 45.100 0.065 0.000 0.656 54 G HN 0.503 nan 8.290 nan 0.000 0.490 55 D N 0.838 121.287 120.400 0.081 0.000 2.384 55 D HA 0.667 5.307 4.640 0.000 0.000 0.244 55 D C 0.656 177.079 176.300 0.204 0.000 1.251 55 D CA 1.009 55.076 54.000 0.112 0.000 0.961 55 D CB 1.288 42.106 40.800 0.031 0.000 1.116 55 D HN 0.800 nan 8.370 nan 0.000 0.484 56 A N 0.337 123.295 122.820 0.232 0.000 2.401 56 A HA 0.682 5.002 4.320 0.000 0.000 0.310 56 A C -0.323 177.321 177.584 0.099 0.000 1.075 56 A CA -0.758 51.370 52.037 0.152 0.000 0.746 56 A CB 0.773 19.817 19.000 0.073 0.000 1.277 56 A HN 0.519 nan 8.150 nan 0.000 0.425 57 I N -0.616 119.934 120.570 -0.033 0.000 2.707 57 I HA 0.872 5.043 4.170 0.000 0.000 0.309 57 I C -0.911 175.042 176.117 -0.274 0.000 1.001 57 I CA -1.073 60.068 61.300 -0.265 0.000 1.129 57 I CB 1.884 39.665 38.000 -0.365 0.000 1.308 57 I HN 0.249 nan 8.210 nan 0.000 0.466 58 V N 3.865 123.506 119.914 -0.455 0.000 2.604 58 V HA 0.539 4.659 4.120 0.000 0.000 0.305 58 V C -0.705 175.038 176.094 -0.586 0.000 1.043 58 V CA -0.359 61.722 62.300 -0.365 0.000 0.888 58 V CB 1.618 33.286 31.823 -0.258 0.000 0.995 58 V HN 0.580 nan 8.190 nan 0.000 0.429 59 F N 1.886 121.734 119.950 -0.169 0.000 2.579 59 F HA 0.659 5.186 4.527 0.000 0.000 0.324 59 F C 0.213 175.944 175.800 -0.116 0.000 1.058 59 F CA -0.915 57.003 58.000 -0.136 0.000 0.944 59 F CB 1.511 40.432 39.000 -0.131 0.000 1.245 59 F HN 0.679 nan 8.300 nan 0.000 0.477 60 D N -0.136 120.328 120.400 0.108 0.000 2.478 60 D HA 0.196 4.836 4.640 0.000 0.000 0.263 60 D C 0.716 177.062 176.300 0.077 0.000 1.153 60 D CA -0.752 53.275 54.000 0.045 0.000 1.038 60 D CB 0.534 41.339 40.800 0.009 0.000 1.120 60 D HN 0.620 nan 8.370 nan 0.000 0.564 61 K N -0.333 120.096 120.400 0.048 0.000 2.360 61 K HA -0.170 4.150 4.320 0.000 0.000 0.201 61 K C 0.279 176.894 176.600 0.026 0.000 1.046 61 K CA 1.285 57.596 56.287 0.041 0.000 0.940 61 K CB -0.641 31.864 32.500 0.010 0.000 0.748 61 K HN 0.345 nan 8.250 nan 0.000 0.465 62 N N 0.500 119.218 118.700 0.029 0.000 2.235 62 N HA 0.222 4.962 4.740 0.000 0.000 0.209 62 N C -0.426 175.105 175.510 0.034 0.000 1.122 62 N CA 0.395 53.456 53.050 0.018 0.000 0.845 62 N CB 1.038 39.533 38.487 0.014 0.000 1.004 62 N HN 0.359 nan 8.380 nan 0.000 0.499 63 A N 0.001 122.857 122.820 0.059 0.000 2.872 63 A HA -0.204 4.116 4.320 0.000 0.000 0.273 63 A C -0.076 177.639 177.584 0.218 0.000 1.442 63 A CA 0.757 52.838 52.037 0.073 0.000 0.801 63 A CB -1.415 17.561 19.000 -0.041 0.000 1.031 63 A HN 0.266 nan 8.150 nan 0.000 0.582 64 Q N -0.180 119.736 119.800 0.194 0.000 2.256 64 Q HA 0.433 4.774 4.340 0.000 0.000 0.257 64 Q C 0.446 176.487 176.000 0.069 0.000 0.936 64 Q CA -0.455 55.429 55.803 0.135 0.000 0.903 64 Q CB 1.201 29.968 28.738 0.047 0.000 1.263 64 Q HN 0.616 nan 8.270 nan 0.000 0.440 65 R N 1.711 122.154 120.500 -0.095 0.000 2.590 65 R HA 0.298 4.638 4.340 0.000 0.000 0.274 65 R C 0.004 176.133 176.300 -0.286 0.000 1.061 65 R CA 0.075 55.908 56.100 -0.445 0.000 1.081 65 R CB 0.512 30.500 30.300 -0.520 0.000 0.984 65 R HN 0.502 nan 8.270 nan 0.000 0.448 66 I N 3.532 123.902 120.570 -0.333 0.000 2.377 66 I HA 0.074 4.244 4.170 0.000 0.000 0.293 66 I C 1.223 177.217 176.117 -0.205 0.000 0.987 66 I CA -0.305 60.875 61.300 -0.201 0.000 1.185 66 I CB 1.882 39.771 38.000 -0.185 0.000 1.341 66 I HN 0.528 nan 8.210 nan 0.000 0.455 67 V N 2.463 122.302 119.914 -0.125 0.000 3.455 67 V HA 0.548 4.668 4.120 0.000 0.000 0.250 67 V C 0.576 176.651 176.094 -0.032 0.000 1.230 67 V CA 0.208 62.443 62.300 -0.109 0.000 1.105 67 V CB 0.469 32.235 31.823 -0.094 0.000 0.850 67 V HN 0.654 nan 8.190 nan 0.000 0.461 68 A N -0.298 122.528 122.820 0.009 0.000 2.381 68 A HA 0.814 5.135 4.320 0.000 0.000 0.299 68 A C -1.640 176.025 177.584 0.135 0.000 1.049 68 A CA -0.503 51.565 52.037 0.052 0.000 0.715 68 A CB 1.484 20.500 19.000 0.027 0.000 1.222 68 A HN 0.723 nan 8.150 nan 0.000 0.428 69 Y N 1.999 122.284 120.300 -0.025 0.000 2.287 69 Y HA 0.395 4.946 4.550 0.000 0.000 0.321 69 Y C -0.277 175.616 175.900 -0.010 0.000 1.173 69 Y CA -0.445 57.643 58.100 -0.020 0.000 1.124 69 Y CB 1.267 39.710 38.460 -0.028 0.000 1.201 69 Y HN 0.772 nan 8.280 nan 0.000 0.421 70 K N 4.826 125.018 120.400 -0.346 0.000 2.448 70 K HA 0.008 4.329 4.320 0.000 0.000 0.278 70 K C 0.165 176.587 176.600 -0.296 0.000 1.009 70 K CA -0.049 56.084 56.287 -0.257 0.000 0.995 70 K CB 0.555 32.918 32.500 -0.228 0.000 0.917 70 K HN 0.862 nan 8.250 nan 0.000 0.481 71 E N 3.656 123.799 120.200 -0.095 0.000 2.708 71 E HA -0.183 4.167 4.350 0.000 0.000 0.260 71 E C -1.065 175.507 176.600 -0.046 0.000 0.937 71 E CA 0.926 57.315 56.400 -0.017 0.000 0.953 71 E CB 0.476 30.179 29.700 0.005 0.000 0.915 71 E HN 0.424 nan 8.360 nan 0.000 0.487 72 K N 2.704 123.132 120.400 0.047 0.000 2.513 72 K HA 0.309 4.629 4.320 0.000 0.000 0.251 72 K C -1.558 175.098 176.600 0.095 0.000 0.939 72 K CA -0.635 55.685 56.287 0.055 0.000 0.793 72 K CB 1.755 34.308 32.500 0.087 0.000 1.241 72 K HN 0.426 nan 8.250 nan 0.000 0.431 73 S N 1.372 117.109 115.700 0.063 0.000 2.638 73 S HA 0.675 5.146 4.470 0.000 0.000 0.298 73 S C -1.186 173.451 174.600 0.061 0.000 1.111 73 S CA -0.721 57.517 58.200 0.064 0.000 1.027 73 S CB 1.847 65.074 63.200 0.045 0.000 1.064 73 S HN 0.348 nan 8.310 nan 0.000 0.525 74 V N 2.183 122.134 119.914 0.062 0.000 2.733 74 V HA 0.431 4.552 4.120 0.000 0.000 0.306 74 V C -0.736 175.385 176.094 0.045 0.000 1.084 74 V CA -0.875 61.458 62.300 0.055 0.000 0.905 74 V CB 2.148 34.011 31.823 0.067 0.000 1.010 74 V HN 0.700 nan 8.190 nan 0.000 0.424 75 K N 3.335 123.754 120.400 0.033 0.000 2.227 75 K HA 0.793 5.113 4.320 0.000 0.000 0.280 75 K C -0.006 176.606 176.600 0.020 0.000 1.041 75 K CA 0.123 56.423 56.287 0.023 0.000 0.905 75 K CB 1.330 33.839 32.500 0.016 0.000 1.068 75 K HN 0.908 nan 8.250 nan 0.000 0.470 76 A N 2.775 125.603 122.820 0.013 0.000 2.252 76 A HA 0.248 4.569 4.320 0.000 0.000 0.305 76 A C 1.006 178.586 177.584 -0.006 0.000 1.097 76 A CA -0.216 51.824 52.037 0.006 0.000 0.849 76 A CB 0.458 19.456 19.000 -0.002 0.000 1.142 76 A HN 0.978 nan 8.150 nan 0.000 0.499 77 E N -0.464 119.729 120.200 -0.011 0.000 2.153 77 E HA -0.247 4.103 4.350 0.000 0.000 0.194 77 E C 0.906 177.483 176.600 -0.037 0.000 0.988 77 E CA 1.656 58.047 56.400 -0.017 0.000 0.811 77 E CB -0.076 29.618 29.700 -0.010 0.000 0.746 77 E HN 0.730 nan 8.360 nan 0.000 0.466 78 D N -0.777 119.586 120.400 -0.061 0.000 2.263 78 D HA -0.112 4.529 4.640 0.000 0.000 0.208 78 D C 1.356 177.625 176.300 -0.051 0.000 0.971 78 D CA 1.751 55.701 54.000 -0.084 0.000 0.867 78 D CB -0.120 40.609 40.800 -0.119 0.000 0.929 78 D HN 0.444 nan 8.370 nan 0.000 0.492 79 G N -0.721 108.060 108.800 -0.032 0.000 2.232 79 G HA2 -0.261 3.700 3.960 0.000 0.000 0.226 79 G HA3 -0.261 3.700 3.960 0.000 0.000 0.226 79 G C 0.415 175.307 174.900 -0.013 0.000 0.996 79 G CA 0.568 45.656 45.100 -0.019 0.000 0.626 79 G HN 0.727 nan 8.290 nan 0.000 0.509 80 S N -0.227 115.461 115.700 -0.020 0.000 2.579 80 S HA 0.645 5.115 4.470 0.000 0.000 0.275 80 S C 0.197 174.799 174.600 0.005 0.000 1.345 80 S CA -0.006 58.188 58.200 -0.011 0.000 1.031 80 S CB 2.395 65.582 63.200 -0.022 0.000 0.892 80 S HN 1.077 nan 8.310 nan 0.000 0.529 81 V N 1.756 121.680 119.914 0.016 0.000 2.581 81 V HA 0.648 4.768 4.120 0.000 0.000 0.303 81 V C 0.194 176.318 176.094 0.050 0.000 1.041 81 V CA -0.693 61.626 62.300 0.031 0.000 0.907 81 V CB 1.810 33.651 31.823 0.031 0.000 0.994 81 V HN 1.011 nan 8.190 nan 0.000 0.442 82 S N 3.466 119.208 115.700 0.070 0.000 2.449 82 S HA 0.764 5.235 4.470 0.000 0.000 0.310 82 S C -0.963 173.701 174.600 0.108 0.000 1.096 82 S CA -0.449 57.817 58.200 0.110 0.000 1.095 82 S CB 1.246 64.527 63.200 0.135 0.000 1.007 82 S HN 0.494 nan 8.310 nan 0.000 0.474 83 V N 5.246 125.231 119.914 0.118 0.000 2.588 83 V HA 0.663 4.783 4.120 0.000 0.000 0.304 83 V C -0.679 175.480 176.094 0.108 0.000 1.042 83 V CA -0.664 61.699 62.300 0.104 0.000 0.877 83 V CB 1.838 33.711 31.823 0.083 0.000 0.996 83 V HN 0.736 nan 8.190 nan 0.000 0.425 84 V N 4.018 124.009 119.914 0.128 0.000 2.709 84 V HA 0.657 4.777 4.120 0.000 0.000 0.308 84 V C -0.613 175.613 176.094 0.220 0.000 1.062 84 V CA -0.464 61.909 62.300 0.121 0.000 0.901 84 V CB 1.844 33.703 31.823 0.061 0.000 1.003 84 V HN 0.943 nan 8.190 nan 0.000 0.425 85 Q N 2.827 122.731 119.800 0.173 0.000 2.313 85 Q HA 0.588 4.928 4.340 0.000 0.000 0.255 85 Q C -2.346 173.742 176.000 0.146 0.000 0.944 85 Q CA -0.293 55.633 55.803 0.204 0.000 0.881 85 Q CB 2.625 31.430 28.738 0.112 0.000 1.375 85 Q HN 0.584 nan 8.270 nan 0.000 0.422 86 V N 3.157 123.180 119.914 0.183 0.000 2.513 86 V HA 0.607 4.727 4.120 0.000 0.000 0.299 86 V C -0.580 175.568 176.094 0.089 0.000 1.035 86 V CA -0.498 61.860 62.300 0.097 0.000 0.889 86 V CB 1.789 33.638 31.823 0.043 0.000 0.988 86 V HN 0.786 nan 8.190 nan 0.000 0.440 87 E N 3.163 123.411 120.200 0.080 0.000 2.291 87 E HA 0.394 4.745 4.350 0.000 0.000 0.276 87 E C -0.537 176.128 176.600 0.109 0.000 0.896 87 E CA -0.636 55.810 56.400 0.077 0.000 0.774 87 E CB 1.119 30.861 29.700 0.070 0.000 1.227 87 E HN 0.732 nan 8.360 nan 0.000 0.413 88 N N 2.727 121.476 118.700 0.081 0.000 2.735 88 N HA -0.232 4.508 4.740 0.000 0.000 0.248 88 N C 0.527 176.113 175.510 0.127 0.000 1.083 88 N CA 1.563 54.681 53.050 0.115 0.000 0.703 88 N CB -1.188 37.395 38.487 0.159 0.000 1.005 88 N HN 0.923 nan 8.380 nan 0.000 0.550 89 G N -2.898 105.877 108.800 -0.042 0.000 2.184 89 G HA2 -0.320 3.641 3.960 0.000 0.000 0.264 89 G HA3 -0.320 3.641 3.960 0.000 0.000 0.264 89 G C -0.050 174.497 174.900 -0.589 0.000 0.975 89 G CA 0.529 45.439 45.100 -0.316 0.000 0.642 89 G HN 0.427 nan 8.290 nan 0.000 0.536 90 F N -0.527 119.393 119.950 -0.050 0.000 2.563 90 F HA 0.668 5.195 4.527 0.000 0.000 0.316 90 F C 0.558 176.336 175.800 -0.036 0.000 1.076 90 F CA -1.137 56.835 58.000 -0.046 0.000 0.921 90 F CB 1.693 40.680 39.000 -0.023 0.000 1.209 90 F HN 0.066 nan 8.300 nan 0.000 0.462 91 M N 3.156 122.840 119.600 0.140 0.000 2.303 91 M HA 0.056 4.536 4.480 0.000 0.000 0.350 91 M C 0.754 177.111 176.300 0.097 0.000 1.518 91 M CA 0.126 55.469 55.300 0.072 0.000 1.070 91 M CB 0.759 33.378 32.600 0.032 0.000 1.910 91 M HN 0.717 nan 8.290 nan 0.000 0.458 92 K N 3.696 124.144 120.400 0.081 0.000 2.202 92 K HA 0.188 4.508 4.320 0.000 0.000 0.201 92 K C -0.346 176.290 176.600 0.060 0.000 1.051 92 K CA 1.308 57.637 56.287 0.070 0.000 0.977 92 K CB 0.649 33.189 32.500 0.067 0.000 0.792 92 K HN 0.790 nan 8.250 nan 0.000 0.469 93 Q N -1.100 118.738 119.800 0.063 0.000 2.345 93 Q HA 0.554 4.894 4.340 0.000 0.000 0.275 93 Q C -0.816 175.218 176.000 0.056 0.000 1.063 93 Q CA -0.516 55.325 55.803 0.063 0.000 0.819 93 Q CB 2.426 31.205 28.738 0.068 0.000 1.356 93 Q HN 0.336 nan 8.270 nan 0.000 0.418 94 G N 1.248 110.088 108.800 0.068 0.000 2.278 94 G HA2 0.038 3.998 3.960 0.000 0.000 0.265 94 G HA3 0.038 3.998 3.960 0.000 0.000 0.265 94 G C -1.764 173.198 174.900 0.102 0.000 1.329 94 G CA -0.678 44.453 45.100 0.052 0.000 1.017 94 G HN 0.808 nan 8.290 nan 0.000 0.472 95 H N -0.516 118.575 119.070 0.035 0.000 2.980 95 H HA 0.704 5.260 4.556 0.000 0.000 0.367 95 H C -0.277 175.063 175.328 0.020 0.000 1.206 95 H CA -0.899 55.170 56.048 0.034 0.000 1.126 95 H CB 1.123 30.910 29.762 0.042 0.000 1.838 95 H HN 0.717 nan 8.280 nan 0.000 0.552 96 R N 0.231 120.804 120.500 0.122 0.000 2.738 96 R HA 0.427 4.767 4.340 0.000 0.000 0.268 96 R C 0.468 176.824 176.300 0.094 0.000 1.062 96 R CA 0.823 56.946 56.100 0.039 0.000 1.158 96 R CB 0.392 30.723 30.300 0.052 0.000 1.046 96 R HN 1.013 nan 8.270 nan 0.000 0.493 97 G N 0.979 109.746 108.800 -0.055 0.000 2.466 97 G HA2 -0.210 3.750 3.960 0.000 0.000 0.316 97 G HA3 -0.210 3.750 3.960 0.000 0.000 0.316 97 G C -1.428 173.358 174.900 -0.189 0.000 1.270 97 G CA -0.819 44.230 45.100 -0.085 0.000 0.982 97 G HN 0.571 nan 8.290 nan 0.000 0.506 98 W N 0.356 121.717 121.300 0.102 0.000 2.253 98 W HA 0.537 5.197 4.660 0.000 0.000 0.322 98 W C 1.601 178.171 176.519 0.085 0.000 1.342 98 W CA -0.385 57.004 57.345 0.073 0.000 1.218 98 W CB 0.480 29.994 29.460 0.089 0.000 1.205 98 W HN 0.426 nan 8.180 nan 0.000 0.551 99 L N 4.228 125.571 121.223 0.200 0.000 2.585 99 L HA 0.116 4.456 4.340 0.000 0.000 0.226 99 L C 0.430 177.390 176.870 0.150 0.000 1.113 99 L CA -0.062 54.822 54.840 0.074 0.000 0.876 99 L CB -0.649 41.362 42.059 -0.080 0.000 1.072 99 L HN 0.284 nan 8.230 nan 0.000 0.468 100 V N -4.446 115.591 119.914 0.205 0.000 2.864 100 V HA 0.475 4.596 4.120 0.000 0.000 0.314 100 V C -0.829 175.351 176.094 0.142 0.000 1.073 100 V CA -1.047 61.335 62.300 0.137 0.000 0.956 100 V CB 2.260 34.134 31.823 0.086 0.000 1.023 100 V HN -0.075 nan 8.190 nan 0.000 0.435 101 D N 2.318 122.774 120.400 0.093 0.000 2.338 101 D HA 0.309 4.949 4.640 0.000 0.000 0.255 101 D C 0.659 176.964 176.300 0.009 0.000 1.237 101 D CA 0.155 54.202 54.000 0.079 0.000 0.883 101 D CB 0.917 41.764 40.800 0.077 0.000 1.087 101 D HN 0.629 nan 8.370 nan 0.000 0.485 102 L N 2.692 123.902 121.223 -0.021 0.000 2.554 102 L HA 0.076 4.416 4.340 0.000 0.000 0.225 102 L C 1.883 178.753 176.870 -0.001 0.000 1.104 102 L CA 0.620 55.398 54.840 -0.104 0.000 0.866 102 L CB 0.004 41.897 42.059 -0.277 0.000 1.047 102 L HN 0.502 nan 8.230 nan 0.000 0.468 103 T N -4.470 110.130 114.554 0.077 0.000 3.056 103 T HA 0.405 4.755 4.350 0.000 0.000 0.243 103 T C 1.340 176.082 174.700 0.070 0.000 0.995 103 T CA 0.535 62.709 62.100 0.123 0.000 1.091 103 T CB 0.655 69.670 68.868 0.245 0.000 0.990 103 T HN 0.319 nan 8.240 nan 0.000 0.464 104 G N 1.927 110.784 108.800 0.096 0.000 2.536 104 G HA2 -0.330 3.631 3.960 0.000 0.000 0.280 104 G HA3 -0.330 3.631 3.960 0.000 0.000 0.280 104 G C 0.586 175.569 174.900 0.138 0.000 1.152 104 G CA 0.430 45.589 45.100 0.100 0.000 0.970 104 G HN 0.469 nan 8.290 nan 0.000 0.549 105 E N -0.189 120.063 120.200 0.088 0.000 2.285 105 E HA 0.082 4.432 4.350 0.000 0.000 0.194 105 E C 1.047 177.616 176.600 -0.052 0.000 0.997 105 E CA 0.180 56.590 56.400 0.017 0.000 0.845 105 E CB 0.063 29.791 29.700 0.045 0.000 0.782 105 E HN 0.234 nan 8.360 nan 0.000 0.491 106 L N 2.244 123.479 121.223 0.020 0.000 2.404 106 L HA 0.100 4.440 4.340 0.000 0.000 0.277 106 L C -0.308 176.676 176.870 0.190 0.000 1.184 106 L CA -0.182 54.709 54.840 0.085 0.000 1.013 106 L CB 0.115 42.209 42.059 0.059 0.000 1.318 106 L HN -0.216 nan 8.230 nan 0.000 0.435 107 V N 1.007 120.982 119.914 0.102 0.000 3.113 107 V HA 0.966 5.086 4.120 0.000 0.000 0.316 107 V C 0.798 176.941 176.094 0.081 0.000 1.125 107 V CA -0.284 62.089 62.300 0.122 0.000 1.026 107 V CB 1.256 33.133 31.823 0.090 0.000 1.080 107 V HN 0.792 nan 8.190 nan 0.000 0.444 108 G N -0.025 108.814 108.800 0.064 0.000 2.147 108 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 108 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 108 G C 0.148 175.040 174.900 -0.013 0.000 1.005 108 G CA 0.187 45.303 45.100 0.027 0.000 0.713 108 G HN 1.203 nan 8.290 nan 0.000 0.515 109 C N -0.245 119.024 119.300 -0.052 0.000 2.345 109 C HA 0.828 5.288 4.460 0.000 0.000 0.370 109 C C 1.029 175.887 174.990 -0.221 0.000 1.209 109 C CA -0.192 58.746 59.018 -0.134 0.000 2.133 109 C CB 1.912 29.524 27.740 -0.215 0.000 2.293 109 C HN 0.474 nan 8.230 nan 0.000 0.544 110 S N 1.655 117.239 115.700 -0.193 0.000 2.128 110 S HA 0.264 4.734 4.470 0.000 0.000 0.157 110 S C -2.743 171.793 174.600 -0.108 0.000 1.650 110 S CA -0.401 57.706 58.200 -0.155 0.000 1.269 110 S CB 0.037 63.169 63.200 -0.114 0.000 1.227 110 S HN 0.594 nan 8.310 nan 0.000 0.405 111 P HA -0.066 nan 4.420 nan 0.000 0.258 111 P C 0.217 177.453 177.300 -0.107 0.000 1.172 111 P CA 0.133 63.044 63.100 -0.316 0.000 0.762 111 P CB 0.325 31.517 31.700 -0.847 0.000 0.764 112 V N 5.702 125.561 119.914 -0.092 0.000 2.557 112 V HA -0.076 4.044 4.120 0.000 0.000 0.301 112 V C 1.272 177.336 176.094 -0.049 0.000 1.026 112 V CA 0.752 62.949 62.300 -0.171 0.000 1.137 112 V CB 0.705 32.320 31.823 -0.347 0.000 0.917 112 V HN 0.429 nan 8.190 nan 0.000 0.484 113 V N 6.331 126.234 119.914 -0.019 0.000 3.125 113 V HA 0.652 4.772 4.120 0.000 0.000 0.249 113 V C 0.725 176.815 176.094 -0.008 0.000 1.113 113 V CA 1.225 63.521 62.300 -0.006 0.000 1.106 113 V CB 0.276 32.086 31.823 -0.021 0.000 0.768 113 V HN 1.358 nan 8.190 nan 0.000 0.468 114 A N -0.332 122.501 122.820 0.022 0.000 2.522 114 A HA 0.657 4.977 4.320 0.000 0.000 0.291 114 A C -1.169 176.488 177.584 0.122 0.000 1.039 114 A CA -0.312 51.751 52.037 0.043 0.000 0.643 114 A CB 1.067 20.068 19.000 0.002 0.000 1.310 114 A HN 0.265 nan 8.150 nan 0.000 0.436 115 E N -0.071 120.211 120.200 0.137 0.000 2.272 115 E HA 0.726 5.076 4.350 0.000 0.000 0.269 115 E C -1.922 174.855 176.600 0.294 0.000 0.877 115 E CA -0.466 56.044 56.400 0.183 0.000 0.755 115 E CB 1.584 31.312 29.700 0.046 0.000 1.192 115 E HN 1.118 nan 8.360 nan 0.000 0.422 116 F N 2.841 122.895 119.950 0.173 0.000 2.635 116 F HA 0.472 4.999 4.527 0.000 0.000 0.314 116 F C 0.368 176.263 175.800 0.159 0.000 1.119 116 F CA 0.303 58.376 58.000 0.122 0.000 1.000 116 F CB 1.921 40.956 39.000 0.059 0.000 1.278 116 F HN 0.627 nan 8.300 nan 0.000 0.446 117 G N 2.871 111.242 108.800 -0.714 0.000 2.283 117 G HA2 0.146 4.106 3.960 0.000 0.000 0.280 117 G HA3 0.146 4.106 3.960 0.000 0.000 0.280 117 G C 1.163 175.876 174.900 -0.312 0.000 1.029 117 G CA 1.078 45.855 45.100 -0.538 0.000 0.840 117 G HN 2.454 nan 8.290 nan 0.000 0.505 118 G N -1.825 106.795 108.800 -0.299 0.000 2.159 118 G HA2 -0.230 3.730 3.960 0.000 0.000 0.256 118 G HA3 -0.230 3.730 3.960 0.000 0.000 0.256 118 G C 0.094 174.605 174.900 -0.649 0.000 0.977 118 G CA 0.851 45.699 45.100 -0.421 0.000 0.652 118 G HN 1.423 nan 8.290 nan 0.000 0.531 119 H N -0.476 118.509 119.070 -0.143 0.000 2.690 119 H HA 0.525 5.081 4.556 0.000 0.000 0.368 119 H C 0.236 175.447 175.328 -0.195 0.000 1.150 119 H CA -0.702 55.169 56.048 -0.294 0.000 1.174 119 H CB 1.318 30.638 29.762 -0.737 0.000 1.684 119 H HN 0.225 nan 8.280 nan 0.000 0.538 120 R N 1.595 122.012 120.500 -0.139 0.000 2.428 120 R HA 0.347 4.687 4.340 0.000 0.000 0.294 120 R C -0.907 175.273 176.300 -0.200 0.000 1.000 120 R CA -0.495 55.488 56.100 -0.194 0.000 0.960 120 R CB 0.988 30.962 30.300 -0.544 0.000 1.076 120 R HN 0.461 nan 8.270 nan 0.000 0.475 121 Y N 0.243 120.562 120.300 0.032 0.000 2.429 121 Y HA 0.452 5.002 4.550 0.000 0.000 0.342 121 Y C 0.350 176.326 175.900 0.128 0.000 1.004 121 Y CA -0.763 57.420 58.100 0.140 0.000 1.075 121 Y CB 2.044 40.550 38.460 0.078 0.000 1.214 121 Y HN 0.630 nan 8.280 nan 0.000 0.455 122 A N 1.712 124.744 122.820 0.352 0.000 2.322 122 A HA 0.569 4.890 4.320 0.000 0.000 0.269 122 A C 0.254 177.897 177.584 0.098 0.000 1.094 122 A CA -0.348 51.836 52.037 0.244 0.000 0.807 122 A CB 0.110 19.212 19.000 0.171 0.000 1.047 122 A HN 0.793 nan 8.150 nan 0.000 0.487 123 S N 0.495 116.202 115.700 0.013 0.000 2.652 123 S HA 0.776 5.246 4.470 0.000 0.000 0.267 123 S C 0.711 175.289 174.600 -0.037 0.000 1.201 123 S CA 0.222 58.402 58.200 -0.034 0.000 0.996 123 S CB 0.526 63.668 63.200 -0.096 0.000 1.054 123 S HN 2.714 nan 8.310 nan 0.000 0.561 124 G N -0.185 108.597 108.800 -0.030 0.000 2.500 124 G HA2 0.041 4.001 3.960 0.000 0.000 0.209 124 G HA3 0.041 4.001 3.960 0.000 0.000 0.209 124 G C -0.694 174.200 174.900 -0.011 0.000 1.283 124 G CA -0.232 44.856 45.100 -0.020 0.000 0.960 124 G HN 1.324 nan 8.290 nan 0.000 0.528 125 M N 0.203 119.796 119.600 -0.012 0.000 2.209 125 M HA 0.714 5.194 4.480 0.000 0.000 0.355 125 M C -0.566 175.726 176.300 -0.013 0.000 1.171 125 M CA -0.603 54.689 55.300 -0.014 0.000 1.069 125 M CB 1.818 34.411 32.600 -0.011 0.000 1.622 125 M HN 0.717 nan 8.290 nan 0.000 0.459 126 V N 7.047 126.949 119.914 -0.020 0.000 2.378 126 V HA 0.466 4.587 4.120 0.000 0.000 0.288 126 V C -0.349 175.730 176.094 -0.024 0.000 1.016 126 V CA -0.548 61.740 62.300 -0.020 0.000 0.840 126 V CB 1.288 33.091 31.823 -0.033 0.000 0.994 126 V HN 0.823 nan 8.190 nan 0.000 0.431 127 I N 4.955 125.520 120.570 -0.008 0.000 2.336 127 I HA 0.390 4.561 4.170 0.000 0.000 0.292 127 I C -0.398 175.722 176.117 0.005 0.000 0.991 127 I CA -0.643 60.660 61.300 0.004 0.000 1.227 127 I CB 1.976 39.990 38.000 0.024 0.000 1.366 127 I HN 0.291 nan 8.210 nan 0.000 0.466 128 V N 6.125 126.035 119.914 -0.007 0.000 2.333 128 V HA 0.442 4.562 4.120 0.000 0.000 0.274 128 V C 0.129 176.275 176.094 0.088 0.000 1.028 128 V CA -0.019 62.280 62.300 -0.002 0.000 0.851 128 V CB 1.070 32.813 31.823 -0.134 0.000 1.000 128 V HN 0.858 nan 8.190 nan 0.000 0.456 129 T N 2.839 117.492 114.554 0.164 0.000 2.618 129 T HA 0.885 5.235 4.350 0.000 0.000 0.293 129 T C -0.193 174.621 174.700 0.190 0.000 1.093 129 T CA 0.469 62.666 62.100 0.163 0.000 1.061 129 T CB 1.676 70.601 68.868 0.096 0.000 1.498 129 T HN 1.508 nan 8.240 nan 0.000 0.494 130 G N 1.063 109.927 108.800 0.106 0.000 2.343 130 G HA2 0.088 4.048 3.960 0.000 0.000 0.562 130 G HA3 0.088 4.048 3.960 0.000 0.000 0.562 130 G C -0.678 174.231 174.900 0.014 0.000 1.269 130 G CA -0.169 44.959 45.100 0.047 0.000 1.011 130 G HN 0.832 nan 8.290 nan 0.000 0.498 131 K N 0.861 121.241 120.400 -0.033 0.000 2.255 131 K HA 0.095 4.415 4.320 0.000 0.000 0.245 131 K C 1.341 177.930 176.600 -0.018 0.000 1.352 131 K CA 1.010 57.273 56.287 -0.041 0.000 1.315 131 K CB -1.121 31.327 32.500 -0.086 0.000 0.732 131 K HN 1.833 nan 8.250 nan 0.000 0.526 132 G N 3.820 112.623 108.800 0.005 0.000 3.185 132 G HA2 -0.279 3.682 3.960 0.000 0.000 0.230 132 G HA3 -0.279 3.682 3.960 0.000 0.000 0.230 132 G C 0.197 175.110 174.900 0.021 0.000 1.240 132 G CA 0.533 45.645 45.100 0.019 0.000 0.859 132 G HN 1.099 nan 8.290 nan 0.000 0.589 133 N N -1.415 117.305 118.700 0.033 0.000 2.702 133 N HA -0.261 4.480 4.740 0.000 0.000 0.255 133 N C 0.861 176.401 175.510 0.050 0.000 0.983 133 N CA 0.390 53.462 53.050 0.035 0.000 0.768 133 N CB -0.599 37.898 38.487 0.016 0.000 0.918 133 N HN 0.850 nan 8.380 nan 0.000 0.540 134 S N -1.166 114.583 115.700 0.082 0.000 2.505 134 S HA 0.601 5.071 4.470 0.000 0.000 0.273 134 S C 0.969 175.693 174.600 0.206 0.000 1.123 134 S CA -0.080 58.187 58.200 0.112 0.000 1.006 134 S CB 1.123 64.359 63.200 0.060 0.000 1.243 134 S HN 0.249 nan 8.310 nan 0.000 0.498 135 G N 0.190 109.193 108.800 0.339 0.000 4.198 135 G HA2 0.308 4.268 3.960 0.000 0.000 0.282 135 G HA3 0.308 4.268 3.960 0.000 0.000 0.282 135 G C 0.386 175.515 174.900 0.382 0.000 1.262 135 G CA -0.636 44.700 45.100 0.393 0.000 1.473 135 G HN 0.626 nan 8.290 nan 0.000 0.624 136 K N -0.236 120.346 120.400 0.304 0.000 2.057 136 K HA -0.077 4.243 4.320 0.000 0.000 0.206 136 K C 2.560 179.175 176.600 0.025 0.000 1.050 136 K CA 1.511 57.885 56.287 0.144 0.000 0.935 136 K CB -0.015 32.577 32.500 0.154 0.000 0.715 136 K HN 0.247 nan 8.250 nan 0.000 0.439 137 T N 1.558 116.172 114.554 0.099 0.000 2.684 137 T HA -0.094 4.257 4.350 0.000 0.000 0.267 137 T C -1.061 173.730 174.700 0.152 0.000 1.036 137 T CA 1.384 63.559 62.100 0.125 0.000 1.148 137 T CB -0.854 68.118 68.868 0.173 0.000 0.863 137 T HN 0.116 nan 8.240 nan 0.000 0.436 138 P HA -0.007 nan 4.420 nan 0.000 0.218 138 P C 1.664 178.944 177.300 -0.032 0.000 1.149 138 P CA 0.500 63.685 63.100 0.142 0.000 0.817 138 P CB -0.119 31.741 31.700 0.268 0.000 0.785 139 L N 0.400 121.524 121.223 -0.164 0.000 2.027 139 L HA -0.088 4.253 4.340 0.000 0.000 0.206 139 L C 2.119 178.752 176.870 -0.395 0.000 1.074 139 L CA 2.072 56.660 54.840 -0.420 0.000 0.745 139 L CB -1.186 40.339 42.059 -0.890 0.000 0.898 139 L HN -0.055 nan 8.230 nan 0.000 0.433 140 V N -2.771 116.943 119.914 -0.333 0.000 2.490 140 V HA -0.257 3.864 4.120 0.000 0.000 0.250 140 V C 2.526 178.335 176.094 -0.474 0.000 1.061 140 V CA 1.485 63.557 62.300 -0.381 0.000 1.064 140 V CB -1.197 30.430 31.823 -0.326 0.000 0.670 140 V HN 0.447 nan 8.190 nan 0.000 0.461 141 H N 1.062 119.980 119.070 -0.253 0.000 2.363 141 H HA 0.127 4.683 4.556 0.000 0.000 0.301 141 H C 2.552 177.631 175.328 -0.415 0.000 1.074 141 H CA 1.946 57.818 56.048 -0.294 0.000 1.354 141 H CB -0.317 29.412 29.762 -0.057 0.000 1.397 141 H HN 0.571 nan 8.280 nan 0.000 0.516 142 A N 1.135 123.831 122.820 -0.207 0.000 1.902 142 A HA -0.107 4.213 4.320 0.000 0.000 0.217 142 A C 2.675 180.002 177.584 -0.428 0.000 1.181 142 A CA 0.927 52.806 52.037 -0.264 0.000 0.623 142 A CB -0.878 17.985 19.000 -0.227 0.000 0.818 142 A HN 0.298 nan 8.150 nan 0.000 0.443 143 L N -0.814 120.127 121.223 -0.471 0.000 2.083 143 L HA -0.133 4.207 4.340 0.000 0.000 0.209 143 L C 2.725 179.229 176.870 -0.609 0.000 1.083 143 L CA 1.122 55.637 54.840 -0.542 0.000 0.752 143 L CB -0.631 41.142 42.059 -0.476 0.000 0.899 143 L HN 0.522 nan 8.230 nan 0.000 0.433 144 G N -0.958 107.405 108.800 -0.729 0.000 2.418 144 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 144 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 144 G C 1.494 175.879 174.900 -0.858 0.000 1.158 144 G CA 0.455 44.968 45.100 -0.977 0.000 0.771 144 G HN 0.280 nan 8.290 nan 0.000 0.545 145 E N 1.105 120.850 120.200 -0.759 0.000 2.072 145 E HA -0.034 4.316 4.350 0.000 0.000 0.191 145 E C 2.799 179.221 176.600 -0.297 0.000 0.985 145 E CA 1.132 57.386 56.400 -0.244 0.000 0.801 145 E CB -0.326 29.329 29.700 -0.076 0.000 0.750 145 E HN 0.274 nan 8.360 nan 0.000 0.452 146 A N 1.190 123.694 122.820 -0.528 0.000 1.898 146 A HA -0.080 4.240 4.320 0.000 0.000 0.216 146 A C 2.421 179.622 177.584 -0.640 0.000 1.181 146 A CA 1.019 52.557 52.037 -0.832 0.000 0.620 146 A CB -0.565 17.448 19.000 -1.646 0.000 0.819 146 A HN 0.293 nan 8.150 nan 0.000 0.442 147 L N -0.874 120.023 121.223 -0.544 0.000 2.240 147 L HA -0.029 4.312 4.340 0.000 0.000 0.211 147 L C 2.739 179.481 176.870 -0.213 0.000 1.106 147 L CA 0.749 55.370 54.840 -0.365 0.000 0.793 147 L CB -0.758 41.073 42.059 -0.380 0.000 0.927 147 L HN 0.493 nan 8.230 nan 0.000 0.446 148 G N -0.312 108.377 108.800 -0.186 0.000 2.418 148 G HA2 0.053 4.013 3.960 0.000 0.000 0.217 148 G HA3 0.053 4.013 3.960 0.000 0.000 0.217 148 G C 1.268 176.138 174.900 -0.051 0.000 1.158 148 G CA 0.912 45.968 45.100 -0.074 0.000 0.771 148 G HN 0.523 nan 8.290 nan 0.000 0.545 149 G N 0.515 109.278 108.800 -0.063 0.000 2.675 149 G HA2 -0.403 3.557 3.960 0.000 0.000 0.312 149 G HA3 -0.403 3.557 3.960 0.000 0.000 0.312 149 G C 1.253 176.161 174.900 0.012 0.000 1.186 149 G CA 0.979 46.072 45.100 -0.012 0.000 0.965 149 G HN 0.536 nan 8.290 nan 0.000 0.548 150 K N 1.551 121.963 120.400 0.020 0.000 2.366 150 K HA 0.117 4.437 4.320 0.000 0.000 0.198 150 K C 0.184 176.799 176.600 0.024 0.000 1.044 150 K CA 0.950 57.252 56.287 0.025 0.000 0.973 150 K CB 0.018 32.536 32.500 0.029 0.000 0.767 150 K HN 0.499 nan 8.250 nan 0.000 0.475 151 D N 1.081 121.493 120.400 0.021 0.000 2.326 151 D HA 0.170 4.810 4.640 0.000 0.000 0.251 151 D C -0.229 176.087 176.300 0.027 0.000 1.023 151 D CA -0.367 53.650 54.000 0.027 0.000 0.966 151 D CB 1.269 42.088 40.800 0.031 0.000 1.156 151 D HN -0.149 nan 8.370 nan 0.000 0.494 152 K N 0.286 120.693 120.400 0.011 0.000 2.202 152 K HA 0.235 4.555 4.320 0.000 0.000 0.264 152 K C -0.356 176.226 176.600 -0.030 0.000 1.010 152 K CA -0.458 55.803 56.287 -0.043 0.000 0.940 152 K CB 0.585 33.013 32.500 -0.119 0.000 0.983 152 K HN 0.416 nan 8.250 nan 0.000 0.475 153 Y N -1.322 118.906 120.300 -0.120 0.000 2.457 153 Y HA 0.645 5.195 4.550 0.000 0.000 0.333 153 Y C -0.541 175.235 175.900 -0.207 0.000 1.119 153 Y CA -1.497 56.510 58.100 -0.155 0.000 1.143 153 Y CB 0.965 39.339 38.460 -0.143 0.000 1.230 153 Y HN 0.479 nan 8.280 nan 0.000 0.469 154 A N 1.884 124.618 122.820 -0.143 0.000 2.290 154 A HA 0.631 4.952 4.320 0.000 0.000 0.310 154 A C -0.528 177.024 177.584 -0.054 0.000 1.202 154 A CA -0.612 51.265 52.037 -0.266 0.000 0.837 154 A CB 0.127 18.918 19.000 -0.348 0.000 1.139 154 A HN 0.802 nan 8.150 nan 0.000 0.509 155 T N 2.212 116.715 114.554 -0.085 0.000 2.758 155 T HA 0.472 4.822 4.350 0.000 0.000 0.285 155 T C -0.460 174.231 174.700 -0.016 0.000 0.981 155 T CA -0.251 61.862 62.100 0.020 0.000 0.965 155 T CB 1.082 70.007 68.868 0.096 0.000 0.927 155 T HN 0.379 nan 8.240 nan 0.000 0.448 156 V N 5.314 125.238 119.914 0.016 0.000 2.347 156 V HA 0.417 4.537 4.120 0.000 0.000 0.280 156 V C 0.282 176.414 176.094 0.063 0.000 1.021 156 V CA -0.800 61.526 62.300 0.043 0.000 0.847 156 V CB 0.992 32.869 31.823 0.089 0.000 0.990 156 V HN 0.715 nan 8.190 nan 0.000 0.444 157 R N 4.280 124.751 120.500 -0.048 0.000 2.407 157 R HA 0.697 5.037 4.340 0.000 0.000 0.303 157 R C -1.247 175.059 176.300 0.009 0.000 0.981 157 R CA -0.469 55.491 56.100 -0.233 0.000 0.905 157 R CB 1.836 31.589 30.300 -0.912 0.000 1.099 157 R HN 0.572 nan 8.270 nan 0.000 0.459 158 F N -0.054 119.880 119.950 -0.026 0.000 2.635 158 F HA 0.348 4.876 4.527 0.000 0.000 0.314 158 F C 0.273 176.104 175.800 0.052 0.000 1.119 158 F CA -0.211 57.746 58.000 -0.072 0.000 1.000 158 F CB 1.882 40.500 39.000 -0.636 0.000 1.278 158 F HN 0.714 nan 8.300 nan 0.000 0.446 159 G N 3.363 111.633 108.800 -0.883 0.000 2.305 159 G HA2 -0.168 3.793 3.960 0.000 0.000 0.287 159 G HA3 -0.168 3.793 3.960 0.000 0.000 0.287 159 G C -0.499 174.173 174.900 -0.379 0.000 1.036 159 G CA 0.453 45.072 45.100 -0.803 0.000 0.887 159 G HN 0.566 nan 8.290 nan 0.000 0.505 160 E N -0.394 119.609 120.200 -0.329 0.000 2.256 160 E HA 0.412 4.763 4.350 0.000 0.000 0.267 160 E C -2.332 173.999 176.600 -0.448 0.000 0.892 160 E CA -2.124 53.992 56.400 -0.473 0.000 0.775 160 E CB 2.236 31.439 29.700 -0.827 0.000 1.207 160 E HN 0.078 nan 8.360 nan 0.000 0.420 161 P HA 0.247 nan 4.420 nan 0.000 0.220 161 P C -0.593 176.578 177.300 -0.214 0.000 1.806 161 P CA 0.134 63.111 63.100 -0.206 0.000 0.976 161 P CB -0.059 31.556 31.700 -0.141 0.000 1.952 162 L N 0.046 121.097 121.223 -0.286 0.000 2.350 162 L HA 0.429 4.769 4.340 0.000 0.000 0.260 162 L C 0.726 177.608 176.870 0.020 0.000 1.015 162 L CA -1.168 53.563 54.840 -0.181 0.000 0.821 162 L CB 1.988 43.853 42.059 -0.324 0.000 1.370 162 L HN -0.010 nan 8.230 nan 0.000 0.416 163 S N -0.110 115.632 115.700 0.069 0.000 2.558 163 S HA 0.289 4.759 4.470 0.000 0.000 0.288 163 S C 1.137 175.846 174.600 0.182 0.000 1.318 163 S CA 0.182 58.442 58.200 0.099 0.000 1.056 163 S CB 0.800 64.036 63.200 0.059 0.000 0.853 163 S HN 1.212 nan 8.310 nan 0.000 0.505 164 G N 1.224 110.098 108.800 0.124 0.000 2.175 164 G HA2 -0.302 3.658 3.960 0.000 0.000 0.265 164 G HA3 -0.302 3.658 3.960 0.000 0.000 0.265 164 G C -0.124 174.840 174.900 0.106 0.000 0.979 164 G CA 0.592 45.748 45.100 0.094 0.000 0.663 164 G HN 0.860 nan 8.290 nan 0.000 0.533 165 Y N 0.943 121.246 120.300 0.005 0.000 2.436 165 Y HA 0.369 4.919 4.550 0.000 0.000 0.343 165 Y C 0.955 176.865 175.900 0.016 0.000 1.008 165 Y CA -0.322 57.782 58.100 0.006 0.000 1.241 165 Y CB 0.631 39.072 38.460 -0.033 0.000 1.153 165 Y HN 0.297 nan 8.280 nan 0.000 0.521 166 N N 1.347 120.131 118.700 0.140 0.000 2.492 166 N HA -0.009 4.731 4.740 0.000 0.000 0.260 166 N C 0.456 176.087 175.510 0.201 0.000 1.215 166 N CA 0.641 53.798 53.050 0.178 0.000 0.923 166 N CB 0.746 39.358 38.487 0.209 0.000 1.092 166 N HN 0.687 nan 8.380 nan 0.000 0.448 167 T N -1.739 112.913 114.554 0.163 0.000 3.144 167 T HA 0.145 4.495 4.350 0.000 0.000 0.290 167 T C -0.288 174.590 174.700 0.297 0.000 0.966 167 T CA -0.577 61.531 62.100 0.013 0.000 0.907 167 T CB -0.213 68.609 68.868 -0.078 0.000 1.152 167 T HN 0.446 nan 8.240 nan 0.000 0.532 168 D N 0.807 121.444 120.400 0.394 0.000 2.274 168 D HA 0.235 4.875 4.640 0.000 0.000 0.239 168 D C 0.420 176.979 176.300 0.433 0.000 1.104 168 D CA -0.826 53.392 54.000 0.362 0.000 0.840 168 D CB 1.025 41.960 40.800 0.224 0.000 1.100 168 D HN 0.076 nan 8.370 nan 0.000 0.477 169 F N 4.807 124.938 119.950 0.302 0.000 2.202 169 F HA -0.221 4.307 4.527 0.000 0.000 0.301 169 F C 1.630 177.498 175.800 0.112 0.000 1.082 169 F CA 1.341 59.436 58.000 0.158 0.000 1.313 169 F CB 0.173 39.284 39.000 0.186 0.000 1.024 169 F HN 0.371 nan 8.300 nan 0.000 0.495 170 N N -0.020 118.818 118.700 0.231 0.000 2.331 170 N HA -0.106 4.634 4.740 0.000 0.000 0.180 170 N C 2.001 177.515 175.510 0.006 0.000 1.019 170 N CA 1.277 54.396 53.050 0.115 0.000 0.881 170 N CB -0.458 38.142 38.487 0.187 0.000 0.972 170 N HN 0.251 nan 8.380 nan 0.000 0.435 171 V N 0.904 120.844 119.914 0.043 0.000 2.453 171 V HA -0.140 3.981 4.120 0.000 0.000 0.247 171 V C 1.964 178.043 176.094 -0.024 0.000 1.048 171 V CA 0.852 63.173 62.300 0.035 0.000 1.049 171 V CB -0.599 31.278 31.823 0.090 0.000 0.672 171 V HN 0.113 nan 8.190 nan 0.000 0.457 172 F N 1.889 121.632 119.950 -0.344 0.000 2.095 172 F HA -0.215 4.312 4.527 0.000 0.000 0.298 172 F C 2.325 177.802 175.800 -0.539 0.000 1.104 172 F CA 2.302 59.953 58.000 -0.581 0.000 1.232 172 F CB -0.689 37.553 39.000 -1.263 0.000 0.987 172 F HN 0.125 nan 8.300 nan 0.000 0.475 173 V N -1.849 117.636 119.914 -0.715 0.000 2.626 173 V HA -0.186 3.934 4.120 0.000 0.000 0.252 173 V C 2.206 178.069 176.094 -0.385 0.000 1.067 173 V CA 2.131 64.030 62.300 -0.669 0.000 1.081 173 V CB -0.957 30.574 31.823 -0.487 0.000 0.686 173 V HN 0.457 nan 8.190 nan 0.000 0.468 174 D N 0.746 121.020 120.400 -0.210 0.000 2.117 174 D HA -0.215 4.425 4.640 0.000 0.000 0.198 174 D C 1.718 177.880 176.300 -0.230 0.000 0.982 174 D CA 1.779 55.730 54.000 -0.081 0.000 0.828 174 D CB -0.028 40.801 40.800 0.049 0.000 0.967 174 D HN 0.492 nan 8.370 nan 0.000 0.464 175 D N 0.493 120.769 120.400 -0.207 0.000 2.117 175 D HA -0.127 4.513 4.640 0.000 0.000 0.197 175 D C 2.202 178.346 176.300 -0.260 0.000 0.987 175 D CA 0.375 54.268 54.000 -0.178 0.000 0.829 175 D CB -0.138 40.612 40.800 -0.084 0.000 0.961 175 D HN 0.298 nan 8.370 nan 0.000 0.460 176 I N 1.354 121.682 120.570 -0.404 0.000 2.179 176 I HA -0.187 3.984 4.170 0.000 0.000 0.242 176 I C 2.509 178.403 176.117 -0.372 0.000 1.088 176 I CA 0.648 61.701 61.300 -0.412 0.000 1.357 176 I CB -1.446 36.191 38.000 -0.604 0.000 1.051 176 I HN -0.121 nan 8.210 nan 0.000 0.409 177 A N 0.924 123.444 122.820 -0.500 0.000 1.883 177 A HA -0.259 4.061 4.320 0.000 0.000 0.217 177 A C 2.577 179.833 177.584 -0.546 0.000 1.186 177 A CA 2.088 53.731 52.037 -0.656 0.000 0.624 177 A CB -0.733 17.531 19.000 -1.226 0.000 0.822 177 A HN 0.399 nan 8.150 nan 0.000 0.444 178 R N -0.371 119.836 120.500 -0.488 0.000 2.073 178 R HA -0.083 4.257 4.340 0.000 0.000 0.234 178 R C 2.295 178.538 176.300 -0.096 0.000 1.134 178 R CA 1.608 57.548 56.100 -0.267 0.000 0.952 178 R CB -0.506 29.692 30.300 -0.170 0.000 0.850 178 R HN 0.408 nan 8.270 nan 0.000 0.433 179 A N 1.104 123.882 122.820 -0.069 0.000 1.873 179 A HA -0.214 4.106 4.320 0.000 0.000 0.218 179 A C 2.276 179.917 177.584 0.096 0.000 1.193 179 A CA 1.960 54.035 52.037 0.063 0.000 0.629 179 A CB -0.561 18.429 19.000 -0.016 0.000 0.826 179 A HN 0.430 nan 8.150 nan 0.000 0.447 180 M N -0.974 118.640 119.600 0.022 0.000 2.229 180 M HA -0.019 4.461 4.480 0.000 0.000 0.264 180 M C 1.943 178.380 176.300 0.229 0.000 1.063 180 M CA 1.027 56.408 55.300 0.136 0.000 1.114 180 M CB -0.348 32.316 32.600 0.107 0.000 1.387 180 M HN 0.344 nan 8.290 nan 0.000 0.420 181 L N -0.500 120.789 121.223 0.110 0.000 2.291 181 L HA -0.162 4.178 4.340 0.000 0.000 0.214 181 L C 2.003 178.904 176.870 0.051 0.000 1.120 181 L CA 1.096 56.015 54.840 0.133 0.000 0.799 181 L CB -0.169 41.904 42.059 0.022 0.000 0.925 181 L HN 0.383 nan 8.230 nan 0.000 0.446 182 Q N -2.243 117.554 119.800 -0.006 0.000 2.245 182 Q HA 0.211 4.552 4.340 0.000 0.000 0.236 182 Q C -0.313 175.392 176.000 -0.492 0.000 0.842 182 Q CA 0.055 55.712 55.803 -0.243 0.000 0.945 182 Q CB 1.113 29.628 28.738 -0.371 0.000 1.122 182 Q HN 0.440 nan 8.270 nan 0.000 0.506 183 H N -0.716 118.491 119.070 0.229 0.000 2.851 183 H HA 0.272 4.828 4.556 0.000 0.000 0.372 183 H C -0.018 175.199 175.328 -0.185 0.000 1.158 183 H CA -0.470 55.639 56.048 0.101 0.000 1.159 183 H CB 1.953 31.715 29.762 0.001 0.000 1.757 183 H HN -0.045 nan 8.280 nan 0.000 0.546 184 R N 1.269 121.370 120.500 -0.666 0.000 2.153 184 R HA 0.102 4.442 4.340 0.000 0.000 0.218 184 R C -0.395 175.661 176.300 -0.406 0.000 1.072 184 R CA 0.628 56.025 56.100 -1.171 0.000 0.990 184 R CB 0.461 29.898 30.300 -1.437 0.000 0.889 184 R HN 0.233 nan 8.270 nan 0.000 0.452 185 V N 2.239 122.037 119.914 -0.192 0.000 2.483 185 V HA 0.400 4.521 4.120 0.000 0.000 0.297 185 V C -0.591 175.486 176.094 -0.028 0.000 1.027 185 V CA -0.684 61.547 62.300 -0.114 0.000 0.855 185 V CB 1.809 33.566 31.823 -0.111 0.000 0.995 185 V HN 0.089 nan 8.190 nan 0.000 0.424 186 I N 4.718 125.261 120.570 -0.045 0.000 2.498 186 I HA 0.588 4.758 4.170 0.000 0.000 0.290 186 I C -0.784 175.303 176.117 -0.049 0.000 1.032 186 I CA -0.978 60.311 61.300 -0.018 0.000 1.073 186 I CB 2.392 40.382 38.000 -0.016 0.000 1.251 186 I HN 0.245 nan 8.210 nan 0.000 0.426 187 V N 6.783 126.685 119.914 -0.020 0.000 2.459 187 V HA 0.478 4.599 4.120 0.000 0.000 0.295 187 V C -0.150 175.927 176.094 -0.027 0.000 1.029 187 V CA -0.461 61.787 62.300 -0.086 0.000 0.874 187 V CB 2.186 33.907 31.823 -0.170 0.000 0.985 187 V HN 0.482 nan 8.190 nan 0.000 0.438 188 I N 3.780 124.345 120.570 -0.009 0.000 2.382 188 I HA 0.330 4.500 4.170 0.000 0.000 0.285 188 I C -0.626 175.544 176.117 0.089 0.000 1.007 188 I CA -0.320 61.037 61.300 0.096 0.000 1.142 188 I CB 1.587 39.688 38.000 0.170 0.000 1.289 188 I HN 0.528 nan 8.210 nan 0.000 0.453 189 D N 6.100 126.571 120.400 0.118 0.000 2.428 189 D HA 0.234 4.874 4.640 0.000 0.000 0.221 189 D C -0.349 176.072 176.300 0.201 0.000 1.123 189 D CA 0.543 54.629 54.000 0.144 0.000 0.869 189 D CB 0.731 41.660 40.800 0.215 0.000 1.032 189 D HN 0.507 nan 8.370 nan 0.000 0.506 190 S N 3.061 118.849 115.700 0.146 0.000 2.818 190 S HA -0.182 4.288 4.470 0.000 0.000 0.848 190 S C 0.001 174.695 174.600 0.158 0.000 0.793 190 S CA -0.552 57.720 58.200 0.121 0.000 1.537 190 S CB -0.844 62.397 63.200 0.068 0.000 1.099 190 S HN 0.470 nan 8.310 nan 0.000 0.425 191 L N 5.576 126.895 121.223 0.160 0.000 2.685 191 L HA 0.366 4.707 4.340 0.000 0.000 0.233 191 L C 1.758 178.730 176.870 0.170 0.000 1.173 191 L CA 1.031 55.999 54.840 0.213 0.000 0.961 191 L CB -0.309 41.860 42.059 0.184 0.000 1.217 191 L HN 0.724 nan 8.230 nan 0.000 0.478 192 K N -0.218 120.243 120.400 0.102 0.000 1.969 192 K HA -0.225 4.096 4.320 0.000 0.000 0.216 192 K C 1.584 178.221 176.600 0.062 0.000 1.048 192 K CA 2.008 58.325 56.287 0.050 0.000 0.948 192 K CB -0.021 32.467 32.500 -0.019 0.000 0.726 192 K HN 0.210 nan 8.250 nan 0.000 0.442 193 N N 0.717 119.423 118.700 0.009 0.000 2.348 193 N HA -0.152 4.588 4.740 0.000 0.000 0.185 193 N C 1.614 177.276 175.510 0.254 0.000 1.019 193 N CA 1.240 54.322 53.050 0.053 0.000 0.880 193 N CB -0.294 38.081 38.487 -0.187 0.000 0.965 193 N HN 0.379 nan 8.380 nan 0.000 0.437 194 V N -1.000 119.128 119.914 0.355 0.000 2.239 194 V HA -0.010 4.110 4.120 0.000 0.000 0.242 194 V C 1.271 177.494 176.094 0.215 0.000 1.038 194 V CA 0.911 63.430 62.300 0.364 0.000 1.002 194 V CB -0.409 31.686 31.823 0.452 0.000 0.641 194 V HN 0.024 nan 8.190 nan 0.000 0.449 208 S N 4.914 120.580 115.700 -0.056 0.000 2.589 208 S HA 0.333 4.803 4.470 0.000 0.000 0.265 208 S C 1.004 175.567 174.600 -0.061 0.000 1.342 208 S CA -0.266 57.870 58.200 -0.105 0.000 1.005 208 S CB 1.385 64.441 63.200 -0.240 0.000 0.909 208 S HN 0.730 nan 8.310 nan 0.000 0.555 209 R N 1.335 121.809 120.500 -0.043 0.000 2.092 209 R HA -0.022 4.319 4.340 0.000 0.000 0.231 209 R C 2.562 178.896 176.300 0.056 0.000 1.119 209 R CA 1.323 57.448 56.100 0.041 0.000 0.970 209 R CB -1.131 29.186 30.300 0.028 0.000 0.864 209 R HN 0.875 nan 8.270 nan 0.000 0.440 210 G N 0.774 109.528 108.800 -0.076 0.000 2.418 210 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 210 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 210 G C 1.549 176.438 174.900 -0.019 0.000 1.158 210 G CA 0.820 45.901 45.100 -0.031 0.000 0.771 210 G HN 0.407 nan 8.290 nan 0.000 0.545 211 A N 0.346 122.946 122.820 -0.367 0.000 1.877 211 A HA 0.046 4.367 4.320 0.000 0.000 0.216 211 A C 2.194 179.858 177.584 0.134 0.000 1.186 211 A CA 1.625 53.633 52.037 -0.049 0.000 0.620 211 A CB -0.587 18.349 19.000 -0.108 0.000 0.822 211 A HN 0.388 nan 8.150 nan 0.000 0.443 212 F N 1.169 121.118 119.950 -0.001 0.000 2.171 212 F HA -0.154 4.373 4.527 0.000 0.000 0.300 212 F C 1.743 177.575 175.800 0.053 0.000 1.090 212 F CA 1.906 59.923 58.000 0.030 0.000 1.293 212 F CB -0.226 38.779 39.000 0.008 0.000 1.013 212 F HN 0.232 nan 8.300 nan 0.000 0.486 213 D N 0.320 120.756 120.400 0.060 0.000 2.104 213 D HA -0.193 4.447 4.640 0.000 0.000 0.194 213 D C 2.263 178.534 176.300 -0.050 0.000 0.994 213 D CA 1.341 55.343 54.000 0.004 0.000 0.830 213 D CB -0.660 40.200 40.800 0.101 0.000 0.959 213 D HN 0.302 nan 8.370 nan 0.000 0.452 214 L N 0.521 121.770 121.223 0.043 0.000 1.989 214 L HA -0.158 4.182 4.340 0.000 0.000 0.211 214 L C 2.119 178.964 176.870 -0.042 0.000 1.071 214 L CA 1.365 56.223 54.840 0.029 0.000 0.749 214 L CB -0.540 41.615 42.059 0.160 0.000 0.890 214 L HN 0.053 nan 8.230 nan 0.000 0.431 215 L N -0.967 120.214 121.223 -0.070 0.000 2.079 215 L HA -0.193 4.147 4.340 0.000 0.000 0.210 215 L C 2.500 179.267 176.870 -0.171 0.000 1.081 215 L CA 1.852 56.628 54.840 -0.106 0.000 0.752 215 L CB -1.451 40.527 42.059 -0.135 0.000 0.896 215 L HN 0.352 nan 8.230 nan 0.000 0.433 216 S N -0.605 114.923 115.700 -0.286 0.000 2.436 216 S HA -0.085 4.385 4.470 0.000 0.000 0.228 216 S C 1.292 175.824 174.600 -0.112 0.000 1.014 216 S CA 0.872 58.925 58.200 -0.244 0.000 0.950 216 S CB 0.097 63.087 63.200 -0.351 0.000 0.784 216 S HN 0.482 nan 8.310 nan 0.000 0.504 217 D N 0.740 121.087 120.400 -0.089 0.000 2.394 217 D HA 0.206 4.846 4.640 0.000 0.000 0.226 217 D C 1.737 178.013 176.300 -0.040 0.000 0.990 217 D CA 0.023 53.994 54.000 -0.048 0.000 0.902 217 D CB -0.354 40.418 40.800 -0.047 0.000 1.038 217 D HN 0.247 nan 8.370 nan 0.000 0.499 218 I N 1.704 122.240 120.570 -0.057 0.000 2.194 218 I HA -0.242 3.928 4.170 0.000 0.000 0.246 218 I C 2.184 178.294 176.117 -0.012 0.000 1.093 218 I CA 1.800 63.068 61.300 -0.054 0.000 1.355 218 I CB -0.101 37.857 38.000 -0.070 0.000 1.046 218 I HN 0.017 nan 8.210 nan 0.000 0.413 219 G N -0.212 108.583 108.800 -0.009 0.000 2.446 219 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 219 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 219 G C 1.725 176.643 174.900 0.029 0.000 1.168 219 G CA 0.785 45.886 45.100 0.003 0.000 0.771 219 G HN 0.578 nan 8.290 nan 0.000 0.551 220 A N 0.492 123.338 122.820 0.042 0.000 1.902 220 A HA 0.041 4.362 4.320 0.000 0.000 0.217 220 A C 2.488 180.178 177.584 0.177 0.000 1.181 220 A CA 1.863 53.951 52.037 0.086 0.000 0.623 220 A CB -0.368 18.684 19.000 0.086 0.000 0.818 220 A HN 0.388 nan 8.150 nan 0.000 0.443 221 M N -0.468 119.238 119.600 0.176 0.000 2.080 221 M HA -0.169 4.311 4.480 0.000 0.000 0.260 221 M C 2.531 179.120 176.300 0.482 0.000 1.068 221 M CA 1.615 57.123 55.300 0.345 0.000 1.109 221 M CB -0.415 32.190 32.600 0.008 0.000 1.342 221 M HN 0.479 nan 8.290 nan 0.000 0.405 222 A N 0.234 123.188 122.820 0.224 0.000 1.873 222 A HA -0.013 4.308 4.320 0.000 0.000 0.215 222 A C 2.376 180.025 177.584 0.108 0.000 1.186 222 A CA 1.803 53.945 52.037 0.174 0.000 0.616 222 A CB -1.034 18.009 19.000 0.073 0.000 0.823 222 A HN 0.487 nan 8.150 nan 0.000 0.442 223 A N -0.439 122.406 122.820 0.041 0.000 1.940 223 A HA -0.090 4.230 4.320 0.000 0.000 0.219 223 A C 2.415 179.910 177.584 -0.148 0.000 1.176 223 A CA 2.154 54.136 52.037 -0.090 0.000 0.631 223 A CB -0.811 18.138 19.000 -0.084 0.000 0.814 223 A HN 0.459 nan 8.150 nan 0.000 0.446 224 S N -0.922 114.802 115.700 0.041 0.000 2.383 224 S HA -0.107 4.363 4.470 0.000 0.000 0.227 224 S C 2.055 176.701 174.600 0.078 0.000 1.026 224 S CA 1.480 59.732 58.200 0.087 0.000 0.981 224 S CB -0.229 63.050 63.200 0.132 0.000 0.818 224 S HN 0.643 nan 8.310 nan 0.000 0.472 225 R N 1.107 121.618 120.500 0.019 0.000 2.119 225 R HA 0.108 4.448 4.340 0.000 0.000 0.222 225 R C 1.299 177.756 176.300 0.262 0.000 1.088 225 R CA 1.320 57.422 56.100 0.003 0.000 0.984 225 R CB -0.537 29.863 30.300 0.167 0.000 0.884 225 R HN 0.390 nan 8.270 nan 0.000 0.447 226 G N -1.195 107.675 108.800 0.117 0.000 2.130 226 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 226 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 226 G C 0.893 175.907 174.900 0.190 0.000 0.999 226 G CA 0.421 45.571 45.100 0.082 0.000 0.686 226 G HN 0.531 nan 8.290 nan 0.000 0.515 227 C N -2.034 117.366 119.300 0.166 0.000 2.525 227 C HA 0.651 5.111 4.460 0.000 0.000 0.291 227 C C 1.454 176.412 174.990 -0.053 0.000 1.351 227 C CA 0.013 59.047 59.018 0.026 0.000 1.771 227 C CB -0.176 27.637 27.740 0.123 0.000 2.177 227 C HN 2.023 nan 8.230 nan 0.000 0.510 228 V N 1.017 120.920 119.914 -0.018 0.000 3.346 228 V HA -0.022 4.098 4.120 0.000 0.000 0.477 228 V C -0.803 175.259 176.094 -0.053 0.000 0.682 228 V CA 0.589 62.864 62.300 -0.041 0.000 2.016 228 V CB -0.764 31.022 31.823 -0.061 0.000 2.468 228 V HN 0.573 nan 8.190 nan 0.000 0.500 229 V N 8.517 128.406 119.914 -0.042 0.000 2.357 229 V HA 0.544 4.664 4.120 0.000 0.000 0.284 229 V C 0.296 176.353 176.094 -0.061 0.000 1.018 229 V CA -0.358 61.913 62.300 -0.048 0.000 0.841 229 V CB 1.905 33.706 31.823 -0.036 0.000 0.991 229 V HN 0.645 nan 8.190 nan 0.000 0.437 230 I N 4.812 125.326 120.570 -0.093 0.000 2.307 230 I HA 0.628 4.798 4.170 0.000 0.000 0.287 230 I C 0.469 176.530 176.117 -0.095 0.000 1.054 230 I CA -0.181 61.046 61.300 -0.121 0.000 1.218 230 I CB 1.171 39.048 38.000 -0.206 0.000 1.398 230 I HN 0.642 nan 8.210 nan 0.000 0.475 231 A N 4.554 127.344 122.820 -0.050 0.000 2.303 231 A HA 0.584 4.904 4.320 0.000 0.000 0.320 231 A C -0.059 177.525 177.584 -0.001 0.000 1.192 231 A CA -0.452 51.585 52.037 -0.001 0.000 0.821 231 A CB 1.365 20.395 19.000 0.049 0.000 1.188 231 A HN 0.570 nan 8.150 nan 0.000 0.492 232 S N 1.163 116.870 115.700 0.012 0.000 2.548 232 S HA 0.485 4.955 4.470 0.000 0.000 0.277 232 S C -0.659 173.978 174.600 0.061 0.000 1.315 232 S CA -0.204 58.010 58.200 0.023 0.000 1.050 232 S CB 0.259 63.477 63.200 0.030 0.000 0.918 232 S HN 1.086 nan 8.310 nan 0.000 0.497 233 L N 5.677 126.939 121.223 0.066 0.000 2.529 233 L HA 0.534 4.874 4.340 0.000 0.000 0.258 233 L C -1.021 175.894 176.870 0.075 0.000 1.032 233 L CA -0.283 54.602 54.840 0.074 0.000 0.899 233 L CB 1.079 43.181 42.059 0.073 0.000 1.174 233 L HN 0.630 nan 8.230 nan 0.000 0.458 234 N N 5.813 124.552 118.700 0.066 0.000 2.420 234 N HA 0.418 5.158 4.740 0.000 0.000 0.249 234 N C -2.435 173.103 175.510 0.047 0.000 1.033 234 N CA -1.650 51.437 53.050 0.062 0.000 0.944 234 N CB 1.107 39.625 38.487 0.052 0.000 1.113 234 N HN 0.354 nan 8.380 nan 0.000 0.502 235 P HA -0.002 nan 4.420 nan 0.000 0.264 235 P C 0.508 177.823 177.300 0.025 0.000 1.236 235 P CA 0.048 63.169 63.100 0.036 0.000 0.811 235 P CB 0.721 32.441 31.700 0.034 0.000 0.840 236 T N 1.549 116.115 114.554 0.020 0.000 2.995 236 T HA -0.020 4.330 4.350 0.000 0.000 0.269 236 T C 0.902 175.608 174.700 0.009 0.000 1.091 236 T CA 0.653 62.759 62.100 0.009 0.000 1.128 236 T CB -0.140 68.730 68.868 0.003 0.000 0.891 236 T HN 0.367 nan 8.240 nan 0.000 0.492 237 S N 1.714 117.422 115.700 0.014 0.000 2.611 237 S HA 0.104 4.575 4.470 0.000 0.000 0.252 237 S C 0.546 175.151 174.600 0.009 0.000 1.369 237 S CA -0.514 57.693 58.200 0.013 0.000 0.975 237 S CB -0.053 63.158 63.200 0.018 0.000 0.937 237 S HN 0.690 nan 8.310 nan 0.000 0.584 238 N N 0.589 119.293 118.700 0.007 0.000 2.174 238 N HA -0.070 4.670 4.740 0.000 0.000 0.215 238 N C -0.460 175.053 175.510 0.004 0.000 1.322 238 N CA 0.162 53.214 53.050 0.004 0.000 0.880 238 N CB 0.096 38.585 38.487 0.003 0.000 1.090 238 N HN 0.549 nan 8.380 nan 0.000 0.436 239 D N -0.671 119.730 120.400 0.001 0.000 2.894 239 D HA 0.122 4.762 4.640 0.000 0.000 0.273 239 D C -0.293 176.006 176.300 -0.002 0.000 1.328 239 D CA -0.033 53.967 54.000 -0.000 0.000 0.845 239 D CB 0.004 40.802 40.800 -0.003 0.000 1.072 239 D HN 0.360 nan 8.370 nan 0.000 0.484 240 D N -0.271 120.129 120.400 0.000 0.000 2.562 240 D HA 0.117 4.757 4.640 0.000 0.000 0.271 240 D C 0.254 176.554 176.300 -0.000 0.000 1.198 240 D CA -0.072 53.928 54.000 -0.000 0.000 1.071 240 D CB 0.726 41.527 40.800 0.001 0.000 1.011 240 D HN -0.179 nan 8.370 nan 0.000 0.327 241 K N -0.353 120.049 120.400 0.002 0.000 2.564 241 K HA 0.273 4.593 4.320 0.000 0.000 0.205 241 K C 0.742 177.346 176.600 0.007 0.000 1.053 241 K CA -0.090 56.199 56.287 0.003 0.000 1.072 241 K CB 0.489 32.990 32.500 0.002 0.000 0.822 241 K HN 0.139 nan 8.250 nan 0.000 0.497 242 I N 0.120 120.695 120.570 0.009 0.000 2.876 242 I HA -0.131 4.039 4.170 0.000 0.000 0.264 242 I C 1.686 177.813 176.117 0.016 0.000 1.204 242 I CA 0.599 61.906 61.300 0.013 0.000 1.485 242 I CB -0.081 37.927 38.000 0.013 0.000 1.103 242 I HN 0.014 nan 8.210 nan 0.000 0.446 243 V N -1.512 118.410 119.914 0.013 0.000 2.759 243 V HA -0.136 3.984 4.120 0.000 0.000 0.256 243 V C 2.265 178.369 176.094 0.016 0.000 1.080 243 V CA 1.570 63.880 62.300 0.016 0.000 1.101 243 V CB -0.760 31.069 31.823 0.010 0.000 0.698 243 V HN 0.325 nan 8.190 nan 0.000 0.477 244 E N 1.050 121.257 120.200 0.013 0.000 2.107 244 E HA -0.064 4.286 4.350 0.000 0.000 0.191 244 E C 1.770 178.380 176.600 0.018 0.000 0.982 244 E CA 1.288 57.695 56.400 0.012 0.000 0.809 244 E CB -0.416 29.289 29.700 0.009 0.000 0.756 244 E HN 0.567 nan 8.360 nan 0.000 0.459 245 L N -0.509 120.726 121.223 0.020 0.000 2.093 245 L HA -0.092 4.248 4.340 0.000 0.000 0.208 245 L C 2.399 179.288 176.870 0.032 0.000 1.085 245 L CA 0.847 55.702 54.840 0.025 0.000 0.755 245 L CB -0.732 41.342 42.059 0.026 0.000 0.904 245 L HN 0.041 nan 8.230 nan 0.000 0.435 246 V N -0.131 119.803 119.914 0.032 0.000 2.261 246 V HA -0.345 3.776 4.120 0.000 0.000 0.246 246 V C 2.604 178.721 176.094 0.038 0.000 1.047 246 V CA 2.024 64.347 62.300 0.039 0.000 1.015 246 V CB -0.619 31.228 31.823 0.040 0.000 0.642 246 V HN 0.483 nan 8.190 nan 0.000 0.446 247 K N -0.194 120.226 120.400 0.033 0.000 2.074 247 K HA -0.299 4.021 4.320 0.000 0.000 0.209 247 K C 2.137 178.753 176.600 0.027 0.000 1.048 247 K CA 2.173 58.478 56.287 0.030 0.000 0.926 247 K CB -0.118 32.396 32.500 0.024 0.000 0.713 247 K HN 0.414 nan 8.250 nan 0.000 0.444 248 E N 0.168 120.384 120.200 0.025 0.000 2.038 248 E HA -0.150 4.200 4.350 0.000 0.000 0.195 248 E C 1.776 178.394 176.600 0.029 0.000 1.000 248 E CA 1.663 58.077 56.400 0.024 0.000 0.803 248 E CB -0.297 29.418 29.700 0.025 0.000 0.750 248 E HN 0.439 nan 8.360 nan 0.000 0.448 249 A N -0.147 122.695 122.820 0.037 0.000 1.940 249 A HA -0.196 4.125 4.320 0.000 0.000 0.219 249 A C 2.363 179.967 177.584 0.034 0.000 1.176 249 A CA 1.998 54.061 52.037 0.043 0.000 0.631 249 A CB -0.635 18.398 19.000 0.056 0.000 0.814 249 A HN 0.233 nan 8.150 nan 0.000 0.446 250 S N -0.594 115.127 115.700 0.033 0.000 2.355 250 S HA -0.134 4.336 4.470 0.000 0.000 0.222 250 S C 2.059 176.670 174.600 0.018 0.000 1.031 250 S CA 1.292 59.509 58.200 0.028 0.000 0.993 250 S CB -0.307 62.914 63.200 0.035 0.000 0.859 250 S HN 0.613 nan 8.310 nan 0.000 0.453 251 R N 1.001 121.511 120.500 0.016 0.000 2.096 251 R HA -0.097 4.243 4.340 0.000 0.000 0.240 251 R C 2.727 179.030 176.300 0.004 0.000 1.139 251 R CA 1.572 57.676 56.100 0.007 0.000 0.952 251 R CB -0.600 29.704 30.300 0.007 0.000 0.854 251 R HN 0.374 nan 8.270 nan 0.000 0.436 252 S N 0.513 116.220 115.700 0.010 0.000 2.382 252 S HA -0.118 4.352 4.470 0.000 0.000 0.228 252 S C 1.041 175.642 174.600 0.001 0.000 1.027 252 S CA 1.615 59.821 58.200 0.010 0.000 0.991 252 S CB -0.087 63.125 63.200 0.020 0.000 0.823 252 S HN 0.367 nan 8.310 nan 0.000 0.469 253 N N 0.402 119.100 118.700 -0.002 0.000 2.214 253 N HA 0.305 5.045 4.740 0.000 0.000 0.214 253 N C -0.940 174.563 175.510 -0.012 0.000 1.132 253 N CA -0.132 52.909 53.050 -0.015 0.000 0.856 253 N CB 1.016 39.485 38.487 -0.030 0.000 1.020 253 N HN 0.076 nan 8.380 nan 0.000 0.509 254 S N -1.057 114.638 115.700 -0.008 0.000 2.537 254 S HA 0.272 4.743 4.470 0.000 0.000 0.301 254 S C 0.932 175.521 174.600 -0.019 0.000 1.092 254 S CA -0.671 57.523 58.200 -0.010 0.000 1.048 254 S CB 1.867 65.065 63.200 -0.004 0.000 1.053 254 S HN 0.098 nan 8.310 nan 0.000 0.501 255 T N 1.754 116.295 114.554 -0.023 0.000 2.851 255 T HA 0.093 4.443 4.350 0.000 0.000 0.262 255 T C 0.505 175.180 174.700 -0.042 0.000 1.043 255 T CA 0.746 62.824 62.100 -0.037 0.000 1.140 255 T CB 0.093 68.940 68.868 -0.037 0.000 0.872 255 T HN 0.480 nan 8.240 nan 0.000 0.446 256 S N 0.043 115.730 115.700 -0.022 0.000 2.570 256 S HA 0.686 5.156 4.470 0.000 0.000 0.286 256 S C -1.302 173.293 174.600 -0.009 0.000 1.099 256 S CA -0.774 57.415 58.200 -0.017 0.000 0.913 256 S CB 2.150 65.360 63.200 0.017 0.000 1.085 256 S HN 0.190 nan 8.310 nan 0.000 0.480 257 L N 2.406 123.622 121.223 -0.011 0.000 2.365 257 L HA 0.730 5.070 4.340 0.000 0.000 0.273 257 L C -1.521 175.354 176.870 0.009 0.000 1.000 257 L CA -0.746 54.096 54.840 0.002 0.000 0.819 257 L CB 1.836 43.898 42.059 0.004 0.000 1.284 257 L HN 0.432 nan 8.230 nan 0.000 0.418 258 V N 5.329 125.264 119.914 0.034 0.000 2.409 258 V HA 0.443 4.563 4.120 0.000 0.000 0.290 258 V C -0.194 176.023 176.094 0.204 0.000 1.017 258 V CA -0.496 61.847 62.300 0.072 0.000 0.841 258 V CB 1.759 33.572 31.823 -0.016 0.000 1.003 258 V HN 0.577 nan 8.190 nan 0.000 0.426 259 I N 2.252 122.968 120.570 0.243 0.000 2.569 259 I HA 0.821 4.991 4.170 0.000 0.000 0.296 259 I C 0.378 176.607 176.117 0.187 0.000 1.028 259 I CA -0.463 60.978 61.300 0.235 0.000 1.082 259 I CB 2.475 40.524 38.000 0.083 0.000 1.264 259 I HN 0.585 nan 8.210 nan 0.000 0.429 260 S N 3.455 119.096 115.700 -0.099 0.000 2.585 260 S HA 0.519 4.990 4.470 0.000 0.000 0.273 260 S C 0.313 174.692 174.600 -0.368 0.000 1.339 260 S CA 0.016 57.788 58.200 -0.713 0.000 1.028 260 S CB 1.153 63.842 63.200 -0.852 0.000 0.906 260 S HN 0.919 nan 8.310 nan 0.000 0.528 261 T N -1.985 112.327 114.554 -0.403 0.000 2.807 261 T HA 0.479 4.829 4.350 0.000 0.000 0.277 261 T C -0.009 174.572 174.700 -0.200 0.000 1.006 261 T CA -0.314 61.655 62.100 -0.219 0.000 1.006 261 T CB 0.666 69.442 68.868 -0.153 0.000 1.274 261 T HN 0.533 nan 8.240 nan 0.000 0.569 262 D N -0.320 120.005 120.400 -0.125 0.000 2.363 262 D HA 0.110 4.751 4.640 0.000 0.000 0.220 262 D C 0.424 176.670 176.300 -0.090 0.000 0.994 262 D CA 0.026 53.968 54.000 -0.097 0.000 0.890 262 D CB -0.424 40.338 40.800 -0.063 0.000 0.906 262 D HN 0.311 nan 8.370 nan 0.000 0.530 263 V N 1.818 121.669 119.914 -0.103 0.000 2.364 263 V HA 0.107 4.227 4.120 0.000 0.000 0.272 263 V C -0.144 175.890 176.094 -0.102 0.000 1.036 263 V CA -0.986 61.268 62.300 -0.076 0.000 0.880 263 V CB 1.031 32.824 31.823 -0.050 0.000 0.991 263 V HN -0.033 nan 8.190 nan 0.000 0.460 264 D N 4.072 124.435 120.400 -0.062 0.000 2.583 264 D HA 0.283 4.923 4.640 0.000 0.000 0.232 264 D C 1.333 177.616 176.300 -0.028 0.000 1.128 264 D CA 1.907 55.881 54.000 -0.044 0.000 0.859 264 D CB 0.661 41.468 40.800 0.011 0.000 1.169 264 D HN 0.973 nan 8.370 nan 0.000 0.481 265 G N 2.078 110.857 108.800 -0.034 0.000 2.189 265 G HA2 -0.340 3.620 3.960 0.000 0.000 0.267 265 G HA3 -0.340 3.620 3.960 0.000 0.000 0.267 265 G C 0.365 175.297 174.900 0.052 0.000 0.975 265 G CA 0.535 45.660 45.100 0.041 0.000 0.644 265 G HN 0.611 nan 8.290 nan 0.000 0.537 266 E N -0.566 119.561 120.200 -0.121 0.000 2.191 266 E HA 0.586 4.936 4.350 0.000 0.000 0.278 266 E C -0.714 175.723 176.600 -0.273 0.000 0.972 266 E CA -1.105 55.259 56.400 -0.059 0.000 0.804 266 E CB 0.797 30.470 29.700 -0.046 0.000 1.110 266 E HN 0.274 nan 8.360 nan 0.000 0.394 267 W N 1.680 122.960 121.300 -0.034 0.000 3.033 267 W HA 0.339 4.999 4.660 0.000 0.000 0.336 267 W C -0.586 175.891 176.519 -0.070 0.000 1.173 267 W CA -0.631 56.686 57.345 -0.047 0.000 1.185 267 W CB 1.609 31.037 29.460 -0.052 0.000 1.425 267 W HN 0.391 nan 8.180 nan 0.000 0.536 268 Q N 1.202 121.091 119.800 0.147 0.000 2.316 268 Q HA 0.632 4.972 4.340 0.000 0.000 0.264 268 Q C -1.238 174.738 176.000 -0.039 0.000 0.987 268 Q CA -0.628 55.182 55.803 0.011 0.000 0.852 268 Q CB 1.969 30.702 28.738 -0.007 0.000 1.287 268 Q HN 0.372 nan 8.270 nan 0.000 0.448 269 V N 5.319 125.100 119.914 -0.221 0.000 2.347 269 V HA 0.358 4.478 4.120 0.000 0.000 0.280 269 V C -0.754 175.210 176.094 -0.216 0.000 1.021 269 V CA -0.642 61.492 62.300 -0.276 0.000 0.847 269 V CB 1.017 32.468 31.823 -0.618 0.000 0.990 269 V HN 0.620 nan 8.190 nan 0.000 0.444 270 L N 4.950 126.110 121.223 -0.106 0.000 2.298 270 L HA 0.631 4.971 4.340 0.000 0.000 0.284 270 L C 0.291 177.116 176.870 -0.075 0.000 1.013 270 L CA 0.207 55.000 54.840 -0.078 0.000 0.824 270 L CB 1.909 43.939 42.059 -0.049 0.000 1.221 270 L HN 0.591 nan 8.230 nan 0.000 0.418 271 T N 2.439 116.934 114.554 -0.098 0.000 2.807 271 T HA 0.508 4.858 4.350 0.000 0.000 0.279 271 T C -0.057 174.522 174.700 -0.201 0.000 0.993 271 T CA -0.775 61.242 62.100 -0.138 0.000 0.970 271 T CB 1.269 70.034 68.868 -0.171 0.000 0.950 271 T HN 0.353 nan 8.240 nan 0.000 0.441 272 R N 1.813 122.199 120.500 -0.191 0.000 2.202 272 R HA 0.304 4.644 4.340 0.000 0.000 0.334 272 R C 1.421 177.513 176.300 -0.346 0.000 1.036 272 R CA -0.294 55.683 56.100 -0.204 0.000 0.878 272 R CB 0.472 30.698 30.300 -0.125 0.000 1.067 272 R HN 0.802 nan 8.270 nan 0.000 0.457 273 T N -0.891 113.381 114.554 -0.471 0.000 3.100 273 T HA 0.237 4.587 4.350 0.000 0.000 0.253 273 T C 0.860 175.322 174.700 -0.397 0.000 1.118 273 T CA 0.233 61.864 62.100 -0.782 0.000 1.058 273 T CB 0.400 68.662 68.868 -1.010 0.000 0.953 273 T HN 0.709 nan 8.240 nan 0.000 0.515 274 G N 0.582 109.251 108.800 -0.219 0.000 2.350 274 G HA2 0.233 4.194 3.960 0.000 0.000 0.304 274 G HA3 0.233 4.194 3.960 0.000 0.000 0.304 274 G C -1.545 173.318 174.900 -0.062 0.000 1.421 274 G CA -0.945 44.088 45.100 -0.112 0.000 0.934 274 G HN 0.325 nan 8.290 nan 0.000 0.632 275 E N 0.116 120.298 120.200 -0.031 0.000 2.606 275 E HA 0.343 4.693 4.350 0.000 0.000 0.248 275 E C 1.532 178.141 176.600 0.015 0.000 1.005 275 E CA 1.393 57.793 56.400 -0.000 0.000 0.946 275 E CB -0.330 29.380 29.700 0.016 0.000 0.928 275 E HN 2.266 nan 8.360 nan 0.000 0.494 276 G N 3.945 112.760 108.800 0.025 0.000 2.196 276 G HA2 -0.305 3.655 3.960 0.000 0.000 0.268 276 G HA3 -0.305 3.655 3.960 0.000 0.000 0.268 276 G C 0.309 175.230 174.900 0.035 0.000 0.975 276 G CA 0.640 45.767 45.100 0.044 0.000 0.648 276 G HN 0.477 nan 8.290 nan 0.000 0.538 277 L N -0.592 120.640 121.223 0.015 0.000 2.469 277 L HA 0.440 4.780 4.340 0.000 0.000 0.253 277 L C 1.240 178.111 176.870 0.003 0.000 1.143 277 L CA -0.889 53.970 54.840 0.031 0.000 0.804 277 L CB 0.409 42.485 42.059 0.029 0.000 1.214 277 L HN 0.164 nan 8.230 nan 0.000 0.476 278 Q N 0.517 120.333 119.800 0.028 0.000 2.364 278 Q HA 0.106 4.446 4.340 0.000 0.000 0.267 278 Q C -0.733 175.229 176.000 -0.062 0.000 0.999 278 Q CA 0.150 55.956 55.803 0.005 0.000 0.886 278 Q CB 0.709 29.477 28.738 0.050 0.000 1.243 278 Q HN 0.340 nan 8.270 nan 0.000 0.415 279 R N 2.850 123.317 120.500 -0.056 0.000 2.308 279 R HA 0.377 4.717 4.340 0.000 0.000 0.305 279 R C -0.511 175.747 176.300 -0.071 0.000 1.053 279 R CA -0.281 55.767 56.100 -0.086 0.000 0.957 279 R CB 0.596 30.860 30.300 -0.059 0.000 1.022 279 R HN 0.481 nan 8.270 nan 0.000 0.461 280 L N 0.831 121.993 121.223 -0.102 0.000 2.332 280 L HA 0.579 4.919 4.340 0.000 0.000 0.269 280 L C 0.346 177.196 176.870 -0.032 0.000 1.016 280 L CA -0.742 54.068 54.840 -0.049 0.000 0.809 280 L CB 2.084 44.113 42.059 -0.050 0.000 1.280 280 L HN 0.540 nan 8.230 nan 0.000 0.447 281 T N 0.336 114.894 114.554 0.005 0.000 2.933 281 T HA 0.554 4.904 4.350 0.000 0.000 0.305 281 T C -1.350 173.371 174.700 0.035 0.000 1.092 281 T CA -0.485 61.604 62.100 -0.017 0.000 1.008 281 T CB 0.905 69.759 68.868 -0.023 0.000 1.102 281 T HN 0.856 nan 8.240 nan 0.000 0.469 282 H N 0.520 119.509 119.070 -0.134 0.000 2.990 282 H HA 0.637 5.193 4.556 0.000 0.000 0.336 282 H C -1.520 173.741 175.328 -0.111 0.000 1.306 282 H CA -0.650 55.285 56.048 -0.189 0.000 1.118 282 H CB 1.545 30.959 29.762 -0.580 0.000 1.856 282 H HN 0.577 nan 8.280 nan 0.000 0.538 283 T N 1.138 115.710 114.554 0.030 0.000 2.918 283 T HA 0.506 4.856 4.350 0.000 0.000 0.286 283 T C -1.071 173.706 174.700 0.129 0.000 1.026 283 T CA -0.621 61.499 62.100 0.034 0.000 1.031 283 T CB 0.775 69.683 68.868 0.067 0.000 1.046 283 T HN 0.310 nan 8.240 nan 0.000 0.479 284 L N 4.314 125.619 121.223 0.136 0.000 2.362 284 L HA 0.547 4.887 4.340 0.000 0.000 0.275 284 L C -0.537 176.442 176.870 0.181 0.000 0.998 284 L CA -0.476 54.478 54.840 0.189 0.000 0.820 284 L CB 1.953 44.117 42.059 0.174 0.000 1.270 284 L HN 0.567 nan 8.230 nan 0.000 0.415 285 Q N 2.230 122.115 119.800 0.141 0.000 2.282 285 Q HA 0.759 5.099 4.340 0.000 0.000 0.260 285 Q C -0.196 175.718 176.000 -0.143 0.000 0.964 285 Q CA -0.434 55.421 55.803 0.088 0.000 0.880 285 Q CB 2.145 30.999 28.738 0.194 0.000 1.286 285 Q HN 0.747 nan 8.270 nan 0.000 0.445 286 T N -1.962 112.471 114.554 -0.201 0.000 2.865 286 T HA 0.875 5.226 4.350 0.000 0.000 0.294 286 T C -0.485 173.997 174.700 -0.363 0.000 1.119 286 T CA -0.741 61.114 62.100 -0.409 0.000 1.007 286 T CB 1.786 70.547 68.868 -0.178 0.000 1.225 286 T HN 0.575 nan 8.240 nan 0.000 0.515 287 S N -0.079 115.413 115.700 -0.347 0.000 2.570 287 S HA 0.648 5.118 4.470 0.000 0.000 0.270 287 S C -1.827 172.681 174.600 -0.152 0.000 1.149 287 S CA -1.027 57.104 58.200 -0.116 0.000 0.837 287 S CB 0.712 64.002 63.200 0.150 0.000 1.124 287 S HN 0.723 nan 8.310 nan 0.000 0.465 288 Y N 0.683 121.021 120.300 0.063 0.000 2.320 288 Y HA 0.698 5.248 4.550 0.000 0.000 0.324 288 Y C 1.238 177.166 175.900 0.047 0.000 1.190 288 Y CA 0.702 58.833 58.100 0.052 0.000 1.215 288 Y CB 1.496 39.985 38.460 0.048 0.000 1.221 288 Y HN 1.117 nan 8.280 nan 0.000 0.486 289 G N 0.568 109.496 108.800 0.214 0.000 3.119 289 G HA2 0.284 4.244 3.960 0.000 0.000 0.206 289 G HA3 0.284 4.244 3.960 0.000 0.000 0.206 289 G C -1.088 173.854 174.900 0.070 0.000 1.313 289 G CA -0.808 44.360 45.100 0.113 0.000 1.010 289 G HN 0.546 nan 8.290 nan 0.000 0.578 290 E N -0.226 119.962 120.200 -0.021 0.000 2.398 290 E HA 0.131 4.481 4.350 0.000 0.000 0.263 290 E C -0.157 176.378 176.600 -0.109 0.000 1.046 290 E CA -0.270 56.020 56.400 -0.183 0.000 0.908 290 E CB 0.103 29.592 29.700 -0.350 0.000 0.963 290 E HN 0.559 nan 8.360 nan 0.000 0.431 291 H N 2.008 121.098 119.070 0.033 0.000 2.820 291 H HA -0.173 4.383 4.556 0.000 0.000 0.295 291 H C 0.242 175.596 175.328 0.043 0.000 1.187 291 H CA 0.871 56.933 56.048 0.023 0.000 1.144 291 H CB -2.121 27.652 29.762 0.018 0.000 1.354 291 H HN 0.579 nan 8.280 nan 0.000 0.395 292 S N -2.943 112.841 115.700 0.139 0.000 3.476 292 S HA -0.181 4.290 4.470 0.000 0.000 0.309 292 S C 0.769 175.566 174.600 0.328 0.000 1.222 292 S CA 0.679 58.996 58.200 0.195 0.000 0.922 292 S CB -1.315 61.930 63.200 0.076 0.000 1.023 292 S HN 0.384 nan 8.310 nan 0.000 0.591 293 V N 1.859 121.910 119.914 0.228 0.000 2.479 293 V HA 0.288 4.408 4.120 0.000 0.000 0.281 293 V C 0.359 176.536 176.094 0.138 0.000 1.031 293 V CA -0.092 62.302 62.300 0.157 0.000 1.038 293 V CB 1.102 32.991 31.823 0.109 0.000 0.981 293 V HN 0.430 nan 8.190 nan 0.000 0.478 294 L N 5.961 127.209 121.223 0.042 0.000 2.334 294 L HA 0.580 4.920 4.340 0.000 0.000 0.277 294 L C 0.289 177.097 176.870 -0.104 0.000 1.075 294 L CA 0.760 55.514 54.840 -0.143 0.000 0.804 294 L CB 1.811 43.695 42.059 -0.292 0.000 1.174 294 L HN 0.699 nan 8.230 nan 0.000 0.438 295 T N 5.779 120.264 114.554 -0.115 0.000 2.824 295 T HA 0.540 4.891 4.350 0.000 0.000 0.282 295 T C -0.217 174.406 174.700 -0.128 0.000 0.993 295 T CA -0.209 61.863 62.100 -0.048 0.000 0.967 295 T CB 0.886 69.789 68.868 0.058 0.000 0.960 295 T HN 0.383 nan 8.240 nan 0.000 0.441 296 I N 4.393 124.945 120.570 -0.031 0.000 2.312 296 I HA 0.207 4.378 4.170 0.000 0.000 0.291 296 I C 0.359 176.566 176.117 0.151 0.000 1.031 296 I CA -0.844 60.459 61.300 0.005 0.000 1.293 296 I CB 0.445 38.533 38.000 0.146 0.000 1.403 296 I HN 0.530 nan 8.210 nan 0.000 0.484 297 H N 5.064 124.205 119.070 0.119 0.000 2.815 297 H HA 0.162 4.718 4.556 0.000 0.000 0.350 297 H C 0.588 175.943 175.328 0.044 0.000 1.080 297 H CA -0.026 56.069 56.048 0.077 0.000 1.433 297 H CB 0.829 30.627 29.762 0.060 0.000 1.432 297 H HN 0.582 nan 8.280 nan 0.000 0.592 298 T N 0.804 115.415 114.554 0.096 0.000 3.422 298 T HA 0.060 4.410 4.350 0.000 0.000 0.192 298 T C 1.025 175.699 174.700 -0.044 0.000 0.857 298 T CA 0.126 62.174 62.100 -0.086 0.000 1.400 298 T CB 0.276 68.981 68.868 -0.271 0.000 1.864 298 T HN 0.482 nan 8.240 nan 0.000 0.415 299 S N 0.000 115.661 115.700 -0.065 0.000 2.498 299 S HA 0.000 4.470 4.470 0.000 0.000 0.327 299 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 299 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517