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 2vhu_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 CIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSK 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 0.000 176.096 176.300 -0.339 0.000 1.140 1 M CA 0.000 55.170 55.300 -0.217 0.000 0.988 1 M CB 0.000 32.433 32.600 -0.278 0.000 1.302 2 I N -0.083 120.300 120.570 -0.312 0.000 2.532 2 I HA 0.545 4.715 4.170 0.000 0.000 0.292 2 I C -0.785 175.033 176.117 -0.498 0.000 1.014 2 I CA -0.206 60.928 61.300 -0.277 0.000 1.340 2 I CB 0.947 38.868 38.000 -0.133 0.000 1.422 2 I HN 0.539 nan 8.210 nan 0.000 0.528 3 H N 5.490 124.500 119.070 -0.100 0.000 2.747 3 H HA 0.611 5.168 4.556 0.001 0.000 0.371 3 H C -0.925 174.111 175.328 -0.487 0.000 1.161 3 H CA -0.699 55.184 56.048 -0.275 0.000 1.167 3 H CB 2.318 31.908 29.762 -0.287 0.000 1.732 3 H HN 0.517 nan 8.280 nan 0.000 0.544 4 L N 2.403 123.360 121.223 -0.443 0.000 2.329 4 L HA 0.438 4.779 4.340 0.000 0.000 0.279 4 L C -1.160 175.381 176.870 -0.547 0.000 1.014 4 L CA -0.815 53.796 54.840 -0.382 0.000 0.814 4 L CB 1.035 43.004 42.059 -0.150 0.000 1.257 4 L HN 0.452 nan 8.230 nan 0.000 0.424 5 Y N -0.238 120.118 120.300 0.093 0.000 2.524 5 Y HA 0.421 4.971 4.550 0.001 0.000 0.347 5 Y C -0.377 175.565 175.900 0.069 0.000 1.005 5 Y CA -1.439 56.725 58.100 0.107 0.000 1.025 5 Y CB 1.673 40.240 38.460 0.178 0.000 1.275 5 Y HN 0.621 nan 8.280 nan 0.000 0.460 6 D N 0.045 120.589 120.400 0.241 0.000 2.569 6 D HA 0.577 5.217 4.640 0.000 0.000 0.266 6 D C 1.053 177.460 176.300 0.179 0.000 1.164 6 D CA -0.424 53.669 54.000 0.156 0.000 1.071 6 D CB 0.510 41.370 40.800 0.100 0.000 1.183 6 D HN 0.566 nan 8.370 nan 0.000 0.613 7 A N -0.151 122.739 122.820 0.117 0.000 1.903 7 A HA -0.277 4.044 4.320 0.000 0.000 0.219 7 A C 1.920 179.594 177.584 0.150 0.000 1.191 7 A CA 2.091 54.203 52.037 0.125 0.000 0.638 7 A CB -0.863 18.181 19.000 0.073 0.000 0.823 7 A HN 0.566 nan 8.150 nan 0.000 0.451 8 K N -0.142 120.325 120.400 0.113 0.000 2.007 8 K HA -0.098 4.222 4.320 0.000 0.000 0.206 8 K C 2.493 179.149 176.600 0.093 0.000 1.047 8 K CA 1.605 57.942 56.287 0.084 0.000 0.937 8 K CB -0.198 32.340 32.500 0.063 0.000 0.718 8 K HN 0.665 nan 8.250 nan 0.000 0.438 9 S N 0.484 116.269 115.700 0.143 0.000 2.406 9 S HA -0.134 4.336 4.470 0.000 0.000 0.228 9 S C 1.900 176.595 174.600 0.158 0.000 1.020 9 S CA 0.619 58.921 58.200 0.170 0.000 0.965 9 S CB -0.500 62.848 63.200 0.246 0.000 0.798 9 S HN 0.294 nan 8.310 nan 0.000 0.488 10 F N 3.104 123.063 119.950 0.015 0.000 2.146 10 F HA 0.146 4.673 4.527 0.000 0.000 0.298 10 F C 2.493 178.207 175.800 -0.143 0.000 1.096 10 F CA 0.737 58.622 58.000 -0.191 0.000 1.275 10 F CB -0.867 38.031 39.000 -0.171 0.000 1.008 10 F HN 0.274 nan 8.300 nan 0.000 0.480 11 A N 0.108 122.863 122.820 -0.109 0.000 1.933 11 A HA -0.196 4.125 4.320 0.000 0.000 0.218 11 A C 2.243 179.702 177.584 -0.208 0.000 1.175 11 A CA 1.826 53.755 52.037 -0.180 0.000 0.628 11 A CB -0.659 18.321 19.000 -0.033 0.000 0.814 11 A HN 0.452 nan 8.150 nan 0.000 0.444 12 K N -0.971 119.350 120.400 -0.133 0.000 2.057 12 K HA -0.065 4.256 4.320 0.000 0.000 0.206 12 K C 1.902 178.408 176.600 -0.156 0.000 1.050 12 K CA 1.229 57.453 56.287 -0.105 0.000 0.935 12 K CB -0.322 32.155 32.500 -0.038 0.000 0.715 12 K HN 0.385 nan 8.250 nan 0.000 0.439 13 L N 1.423 122.510 121.223 -0.227 0.000 2.012 13 L HA -0.204 4.136 4.340 0.000 0.000 0.210 13 L C 2.081 178.760 176.870 -0.318 0.000 1.073 13 L CA 1.743 56.419 54.840 -0.273 0.000 0.748 13 L CB -0.240 41.589 42.059 -0.383 0.000 0.891 13 L HN 0.054 nan 8.230 nan 0.000 0.431 14 R N -0.211 120.000 120.500 -0.482 0.000 2.096 14 R HA -0.049 4.291 4.340 0.000 0.000 0.235 14 R C 2.195 178.402 176.300 -0.155 0.000 1.127 14 R CA 1.313 57.191 56.100 -0.371 0.000 0.968 14 R CB -1.184 28.812 30.300 -0.505 0.000 0.861 14 R HN 0.566 nan 8.270 nan 0.000 0.440 15 A N 1.049 123.778 122.820 -0.152 0.000 1.902 15 A HA -0.068 4.252 4.320 0.000 0.000 0.217 15 A C 2.394 179.977 177.584 -0.001 0.000 1.181 15 A CA 1.788 53.785 52.037 -0.066 0.000 0.623 15 A CB -0.577 18.370 19.000 -0.087 0.000 0.818 15 A HN 0.336 nan 8.150 nan 0.000 0.443 16 A N -0.725 122.063 122.820 -0.053 0.000 1.908 16 A HA -0.237 4.083 4.320 0.000 0.000 0.218 16 A C 2.137 179.693 177.584 -0.047 0.000 1.181 16 A CA 1.805 53.812 52.037 -0.050 0.000 0.627 16 A CB -0.600 18.351 19.000 -0.081 0.000 0.818 16 A HN 0.650 nan 8.150 nan 0.000 0.445 17 Q N -2.193 117.570 119.800 -0.061 0.000 2.079 17 Q HA -0.183 4.158 4.340 0.000 0.000 0.200 17 Q C 2.016 178.041 176.000 0.041 0.000 0.974 17 Q CA 1.780 57.551 55.803 -0.053 0.000 0.840 17 Q CB -0.342 28.348 28.738 -0.081 0.000 0.898 17 Q HN 0.817 nan 8.270 nan 0.000 0.430 18 Y N 0.739 121.034 120.300 -0.008 0.000 2.128 18 Y HA -0.286 4.265 4.550 0.000 0.000 0.284 18 Y C 2.233 178.240 175.900 0.179 0.000 1.154 18 Y CA 1.525 59.699 58.100 0.123 0.000 1.149 18 Y CB -0.301 38.198 38.460 0.065 0.000 0.976 18 Y HN 0.119 nan 8.280 nan 0.000 0.505 19 A N 0.193 123.156 122.820 0.240 0.000 1.933 19 A HA -0.152 4.168 4.320 0.000 0.000 0.218 19 A C 2.344 179.951 177.584 0.039 0.000 1.175 19 A CA 1.715 53.839 52.037 0.144 0.000 0.628 19 A CB -1.421 17.634 19.000 0.091 0.000 0.814 19 A HN 0.583 nan 8.150 nan 0.000 0.444 20 A N -1.929 120.887 122.820 -0.007 0.000 2.070 20 A HA 0.051 4.371 4.320 0.000 0.000 0.220 20 A C 1.905 179.464 177.584 -0.041 0.000 1.159 20 A CA 1.572 53.568 52.037 -0.069 0.000 0.656 20 A CB -0.476 18.424 19.000 -0.166 0.000 0.800 20 A HN 0.706 nan 8.150 nan 0.000 0.453 21 F N -1.404 118.420 119.950 -0.212 0.000 2.419 21 F HA 0.137 4.664 4.527 0.000 0.000 0.283 21 F C 2.381 177.980 175.800 -0.335 0.000 1.044 21 F CA 1.061 58.873 58.000 -0.312 0.000 1.376 21 F CB -0.025 38.690 39.000 -0.476 0.000 1.131 21 F HN 0.267 nan 8.300 nan 0.000 0.585 22 H N -0.881 118.081 119.070 -0.181 0.000 2.372 22 H HA 0.018 4.574 4.556 0.000 0.000 0.301 22 H C 1.937 177.167 175.328 -0.162 0.000 1.065 22 H CA 2.130 58.040 56.048 -0.230 0.000 1.364 22 H CB -0.352 29.252 29.762 -0.263 0.000 1.406 22 H HN 0.377 nan 8.280 nan 0.000 0.521 23 T N -2.660 111.912 114.554 0.029 0.000 2.954 23 T HA 0.058 4.408 4.350 0.000 0.000 0.252 23 T C 0.541 175.238 174.700 -0.005 0.000 0.983 23 T CA -0.356 61.758 62.100 0.023 0.000 0.941 23 T CB 0.207 69.117 68.868 0.069 0.000 1.141 23 T HN -0.119 nan 8.240 nan 0.000 0.500 24 D N 2.606 122.999 120.400 -0.012 0.000 2.474 24 D HA 0.440 5.080 4.640 0.000 0.000 0.232 24 D C 0.354 176.647 176.300 -0.012 0.000 1.177 24 D CA 0.603 54.603 54.000 -0.001 0.000 0.876 24 D CB 0.527 41.331 40.800 0.007 0.000 1.208 24 D HN 0.609 nan 8.370 nan 0.000 0.464 25 A N 3.022 125.852 122.820 0.016 0.000 2.492 25 A HA 0.323 4.643 4.320 0.000 0.000 0.254 25 A C -2.109 175.489 177.584 0.023 0.000 1.091 25 A CA -1.078 50.968 52.037 0.016 0.000 0.768 25 A CB -0.112 18.907 19.000 0.031 0.000 1.028 25 A HN 0.338 nan 8.150 nan 0.000 0.498 26 P HA 0.123 nan 4.420 nan 0.000 0.261 26 P C 1.141 178.474 177.300 0.055 0.000 1.173 26 P CA 2.098 65.205 63.100 0.011 0.000 0.760 26 P CB 0.457 32.159 31.700 0.004 0.000 0.783 27 G N 2.513 111.366 108.800 0.087 0.000 2.184 27 G HA2 -0.326 3.634 3.960 0.000 0.000 0.264 27 G HA3 -0.326 3.634 3.960 0.000 0.000 0.264 27 G C 1.232 176.246 174.900 0.191 0.000 0.975 27 G CA 0.682 45.858 45.100 0.128 0.000 0.642 27 G HN 0.595 nan 8.290 nan 0.000 0.536 28 S N -1.399 114.406 115.700 0.175 0.000 2.395 28 S HA -0.041 4.429 4.470 0.000 0.000 0.225 28 S C 1.854 176.599 174.600 0.242 0.000 1.027 28 S CA 1.228 59.532 58.200 0.173 0.000 0.965 28 S CB -0.558 62.723 63.200 0.135 0.000 0.812 28 S HN 0.727 nan 8.310 nan 0.000 0.482 29 W N 1.174 122.536 121.300 0.103 0.000 2.374 29 W HA -0.151 4.509 4.660 0.000 0.000 0.288 29 W C 1.768 178.365 176.519 0.129 0.000 1.218 29 W CA 0.923 58.341 57.345 0.121 0.000 1.245 29 W CB -0.311 29.208 29.460 0.098 0.000 1.126 29 W HN 0.389 nan 8.180 nan 0.000 0.545 30 F N 2.135 122.108 119.950 0.038 0.000 2.113 30 F HA -0.231 4.296 4.527 0.001 0.000 0.297 30 F C 2.095 177.802 175.800 -0.155 0.000 1.103 30 F CA 2.354 60.306 58.000 -0.080 0.000 1.248 30 F CB -0.824 38.176 39.000 -0.000 0.000 0.999 30 F HN -0.276 nan 8.300 nan 0.000 0.475 31 D N -0.902 119.496 120.400 -0.003 0.000 2.123 31 D HA -0.261 4.379 4.640 0.000 0.000 0.196 31 D C 2.285 178.445 176.300 -0.232 0.000 0.992 31 D CA 1.749 55.682 54.000 -0.110 0.000 0.833 31 D CB -0.894 39.921 40.800 0.024 0.000 0.954 31 D HN 0.515 nan 8.370 nan 0.000 0.455 32 H N 0.483 119.357 119.070 -0.326 0.000 2.319 32 H HA -0.129 4.427 4.556 0.000 0.000 0.299 32 H C 1.920 176.896 175.328 -0.587 0.000 1.092 32 H CA 2.328 58.112 56.048 -0.439 0.000 1.302 32 H CB 0.222 29.672 29.762 -0.520 0.000 1.373 32 H HN 0.219 nan 8.280 nan 0.000 0.497 33 T N -1.803 112.159 114.554 -0.987 0.000 2.867 33 T HA -0.071 4.280 4.350 0.000 0.000 0.268 33 T C 2.274 176.523 174.700 -0.752 0.000 1.057 33 T CA 1.214 62.725 62.100 -0.982 0.000 1.136 33 T CB -0.485 67.838 68.868 -0.908 0.000 0.874 33 T HN 0.196 nan 8.240 nan 0.000 0.466 34 S N 1.482 116.748 115.700 -0.722 0.000 2.383 34 S HA 0.026 4.496 4.470 0.000 0.000 0.229 34 S C 2.381 176.745 174.600 -0.393 0.000 1.030 34 S CA 1.188 59.048 58.200 -0.567 0.000 1.002 34 S CB -1.074 61.794 63.200 -0.553 0.000 0.829 34 S HN 0.790 nan 8.310 nan 0.000 0.467 35 G N 1.196 109.771 108.800 -0.375 0.000 2.402 35 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 35 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 35 G C 1.437 176.166 174.900 -0.286 0.000 1.162 35 G CA 0.889 45.827 45.100 -0.271 0.000 0.777 35 G HN 0.432 nan 8.290 nan 0.000 0.539 36 V N 0.846 120.507 119.914 -0.423 0.000 2.407 36 V HA -0.116 4.004 4.120 0.000 0.000 0.248 36 V C 2.852 178.782 176.094 -0.273 0.000 1.055 36 V CA 1.327 63.407 62.300 -0.366 0.000 1.049 36 V CB -0.387 31.130 31.823 -0.510 0.000 0.662 36 V HN 0.316 nan 8.190 nan 0.000 0.455 37 L N 0.252 121.290 121.223 -0.308 0.000 2.109 37 L HA -0.133 4.207 4.340 0.000 0.000 0.207 37 L C 2.728 179.508 176.870 -0.151 0.000 1.086 37 L CA 1.838 56.545 54.840 -0.222 0.000 0.760 37 L CB -0.461 41.446 42.059 -0.253 0.000 0.910 37 L HN 0.548 nan 8.230 nan 0.000 0.437 38 E N -0.520 119.585 120.200 -0.159 0.000 2.230 38 E HA -0.141 4.210 4.350 0.000 0.000 0.192 38 E C 1.968 178.516 176.600 -0.087 0.000 0.987 38 E CA 1.098 57.432 56.400 -0.111 0.000 0.841 38 E CB -0.150 29.483 29.700 -0.111 0.000 0.783 38 E HN 0.383 nan 8.360 nan 0.000 0.481 39 S N 0.695 116.336 115.700 -0.098 0.000 2.561 39 S HA 0.042 4.512 4.470 0.000 0.000 0.225 39 S C 0.940 175.506 174.600 -0.057 0.000 0.977 39 S CA -0.260 57.897 58.200 -0.072 0.000 0.926 39 S CB -0.089 63.065 63.200 -0.077 0.000 0.769 39 S HN 0.134 nan 8.310 nan 0.000 0.533 40 V N 2.605 122.481 119.914 -0.063 0.000 2.655 40 V HA 0.138 4.258 4.120 0.000 0.000 0.300 40 V C 0.619 176.701 176.094 -0.021 0.000 1.044 40 V CA -0.448 61.828 62.300 -0.040 0.000 1.095 40 V CB 0.841 32.639 31.823 -0.042 0.000 0.952 40 V HN 0.647 nan 8.190 nan 0.000 0.485 41 E N 4.258 124.455 120.200 -0.004 0.000 2.534 41 E HA -0.086 4.265 4.350 0.000 0.000 0.264 41 E C -0.186 176.423 176.600 0.015 0.000 0.981 41 E CA -0.269 56.137 56.400 0.010 0.000 0.948 41 E CB 0.364 30.079 29.700 0.026 0.000 0.934 41 E HN 0.634 nan 8.360 nan 0.000 0.459 42 D N 2.582 122.991 120.400 0.015 0.000 2.434 42 D HA 0.079 4.720 4.640 0.000 0.000 0.252 42 D C 0.799 177.123 176.300 0.041 0.000 1.185 42 D CA 1.588 55.599 54.000 0.018 0.000 0.886 42 D CB 0.881 41.689 40.800 0.013 0.000 1.148 42 D HN 0.762 nan 8.370 nan 0.000 0.483 43 G N 2.455 111.277 108.800 0.037 0.000 2.194 43 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 43 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 43 G C 0.582 175.515 174.900 0.055 0.000 0.987 43 G CA 0.121 45.260 45.100 0.065 0.000 0.635 43 G HN 0.553 nan 8.290 nan 0.000 0.520 44 T N 3.630 118.198 114.554 0.022 0.000 2.888 44 T HA 0.441 4.792 4.350 0.000 0.000 0.301 44 T C -2.086 172.519 174.700 -0.158 0.000 1.001 44 T CA -0.104 61.965 62.100 -0.051 0.000 1.147 44 T CB 1.358 70.223 68.868 -0.005 0.000 0.931 44 T HN 0.145 nan 8.240 nan 0.000 0.541 45 P HA 0.121 nan 4.420 nan 0.000 0.268 45 P C 0.731 177.963 177.300 -0.113 0.000 1.204 45 P CA -0.263 62.667 63.100 -0.283 0.000 0.768 45 P CB 0.609 32.030 31.700 -0.465 0.000 0.842 46 V N 1.401 121.306 119.914 -0.014 0.000 3.473 46 V HA 0.401 4.521 4.120 0.000 0.000 0.253 46 V C 0.082 176.275 176.094 0.165 0.000 1.340 46 V CA 0.354 62.722 62.300 0.113 0.000 1.103 46 V CB -0.057 31.868 31.823 0.170 0.000 0.881 46 V HN 0.280 nan 8.190 nan 0.000 0.451 47 L N 1.496 122.734 121.223 0.024 0.000 2.464 47 L HA 0.940 5.280 4.340 0.000 0.000 0.266 47 L C -0.631 176.188 176.870 -0.086 0.000 0.965 47 L CA -0.253 54.491 54.840 -0.160 0.000 0.833 47 L CB 1.764 43.581 42.059 -0.402 0.000 1.296 47 L HN 0.305 nan 8.230 nan 0.000 0.405 48 A N 5.798 128.526 122.820 -0.154 0.000 2.343 48 A HA 0.830 5.150 4.320 0.000 0.000 0.316 48 A C -1.277 176.259 177.584 -0.080 0.000 1.104 48 A CA -0.443 51.536 52.037 -0.096 0.000 0.768 48 A CB 1.050 19.973 19.000 -0.128 0.000 1.213 48 A HN 0.807 nan 8.150 nan 0.000 0.456 49 I N 1.764 122.330 120.570 -0.008 0.000 2.619 49 I HA 0.634 4.804 4.170 0.000 0.000 0.292 49 I C 0.485 176.634 176.117 0.053 0.000 1.100 49 I CA -0.628 60.669 61.300 -0.005 0.000 1.043 49 I CB 1.949 39.931 38.000 -0.030 0.000 1.239 49 I HN 0.757 nan 8.210 nan 0.000 0.420 50 G N 6.556 115.398 108.800 0.071 0.000 2.378 50 G HA2 0.450 4.411 3.960 0.000 0.000 0.255 50 G HA3 0.450 4.411 3.960 0.000 0.000 0.255 50 G C -0.094 174.935 174.900 0.216 0.000 1.270 50 G CA -0.248 44.930 45.100 0.131 0.000 0.876 50 G HN 0.625 nan 8.290 nan 0.000 0.521 51 V N 0.993 121.042 119.914 0.225 0.000 3.262 51 V HA 0.455 4.576 4.120 0.000 0.000 0.313 51 V C 1.533 177.811 176.094 0.306 0.000 1.070 51 V CA -0.229 62.261 62.300 0.318 0.000 1.049 51 V CB 1.346 33.332 31.823 0.272 0.000 1.157 51 V HN 0.831 nan 8.190 nan 0.000 0.454 52 E N 0.824 121.225 120.200 0.335 0.000 2.114 52 E HA -0.222 4.128 4.350 0.000 0.000 0.199 52 E C 1.982 178.574 176.600 -0.015 0.000 1.008 52 E CA 2.328 58.753 56.400 0.043 0.000 0.810 52 E CB -0.218 29.529 29.700 0.079 0.000 0.739 52 E HN 0.918 nan 8.360 nan 0.000 0.456 53 S N -1.143 114.567 115.700 0.017 0.000 2.400 53 S HA -0.082 4.388 4.470 0.000 0.000 0.232 53 S C 1.776 176.356 174.600 -0.033 0.000 1.025 53 S CA 0.961 59.139 58.200 -0.036 0.000 0.993 53 S CB -0.183 62.960 63.200 -0.096 0.000 0.808 53 S HN 0.646 nan 8.310 nan 0.000 0.478 54 G N 1.032 109.834 108.800 0.004 0.000 2.232 54 G HA2 -0.194 3.766 3.960 0.000 0.000 0.226 54 G HA3 -0.194 3.766 3.960 0.000 0.000 0.226 54 G C -0.312 174.595 174.900 0.011 0.000 0.996 54 G CA 0.015 45.129 45.100 0.022 0.000 0.626 54 G HN 0.462 nan 8.290 nan 0.000 0.509 55 D N 0.947 121.321 120.400 -0.043 0.000 2.354 55 D HA 0.567 5.207 4.640 0.000 0.000 0.238 55 D C 0.652 176.982 176.300 0.050 0.000 1.250 55 D CA 1.151 55.110 54.000 -0.068 0.000 0.911 55 D CB 1.021 41.632 40.800 -0.315 0.000 1.163 55 D HN 0.940 nan 8.370 nan 0.000 0.456 56 A N 0.799 123.677 122.820 0.097 0.000 2.356 56 A HA 0.607 4.927 4.320 0.000 0.000 0.310 56 A C -0.079 177.590 177.584 0.141 0.000 1.075 56 A CA -0.817 51.285 52.037 0.108 0.000 0.746 56 A CB 0.532 19.561 19.000 0.049 0.000 1.221 56 A HN 0.520 nan 8.150 nan 0.000 0.443 57 I N -0.052 120.563 120.570 0.075 0.000 2.664 57 I HA 0.853 5.023 4.170 0.000 0.000 0.308 57 I C -0.771 175.203 176.117 -0.237 0.000 0.984 57 I CA -0.946 60.291 61.300 -0.106 0.000 1.213 57 I CB 1.657 39.544 38.000 -0.189 0.000 1.379 57 I HN 0.233 nan 8.210 nan 0.000 0.501 58 V N 4.052 123.697 119.914 -0.448 0.000 2.709 58 V HA 0.532 4.652 4.120 0.000 0.000 0.308 58 V C -0.741 175.001 176.094 -0.586 0.000 1.062 58 V CA -0.343 61.740 62.300 -0.362 0.000 0.901 58 V CB 1.762 33.443 31.823 -0.238 0.000 1.003 58 V HN 0.598 nan 8.190 nan 0.000 0.425 59 F N 2.141 122.010 119.950 -0.135 0.000 2.579 59 F HA 0.665 5.192 4.527 0.000 0.000 0.324 59 F C 0.106 175.846 175.800 -0.100 0.000 1.058 59 F CA -0.741 57.191 58.000 -0.112 0.000 0.944 59 F CB 1.828 40.761 39.000 -0.111 0.000 1.245 59 F HN 0.675 nan 8.300 nan 0.000 0.477 60 D N -0.114 120.361 120.400 0.125 0.000 2.494 60 D HA 0.217 4.857 4.640 0.000 0.000 0.259 60 D C 0.538 176.882 176.300 0.072 0.000 1.109 60 D CA -0.802 53.230 54.000 0.054 0.000 1.040 60 D CB 0.699 41.504 40.800 0.009 0.000 1.175 60 D HN 0.613 nan 8.370 nan 0.000 0.584 61 K N -0.352 120.068 120.400 0.034 0.000 2.362 61 K HA -0.167 4.153 4.320 0.000 0.000 0.202 61 K C 0.289 176.888 176.600 -0.002 0.000 1.045 61 K CA 1.372 57.668 56.287 0.014 0.000 0.936 61 K CB -0.741 31.746 32.500 -0.022 0.000 0.747 61 K HN 0.350 nan 8.250 nan 0.000 0.467 62 N N 0.575 119.281 118.700 0.010 0.000 2.251 62 N HA 0.263 5.004 4.740 0.000 0.000 0.217 62 N C -0.505 175.014 175.510 0.015 0.000 1.124 62 N CA 0.336 53.386 53.050 -0.001 0.000 0.843 62 N CB 1.180 39.666 38.487 -0.001 0.000 1.024 62 N HN 0.315 nan 8.380 nan 0.000 0.501 63 A N 0.179 123.020 122.820 0.035 0.000 2.832 63 A HA -0.227 4.093 4.320 0.000 0.000 0.280 63 A C 0.038 177.750 177.584 0.215 0.000 1.464 63 A CA 0.751 52.815 52.037 0.044 0.000 0.804 63 A CB -1.413 17.519 19.000 -0.114 0.000 1.020 63 A HN 0.322 nan 8.150 nan 0.000 0.563 64 Q N 0.196 120.113 119.800 0.195 0.000 2.243 64 Q HA 0.327 4.667 4.340 0.000 0.000 0.252 64 Q C 0.534 176.599 176.000 0.107 0.000 0.909 64 Q CA -0.559 55.329 55.803 0.141 0.000 0.922 64 Q CB 0.830 29.598 28.738 0.050 0.000 1.215 64 Q HN 0.517 nan 8.270 nan 0.000 0.427 65 R N 1.960 122.440 120.500 -0.034 0.000 2.585 65 R HA 0.170 4.510 4.340 0.000 0.000 0.275 65 R C -0.019 176.145 176.300 -0.228 0.000 1.018 65 R CA 0.217 56.125 56.100 -0.320 0.000 1.072 65 R CB 0.092 30.220 30.300 -0.286 0.000 0.953 65 R HN 0.550 nan 8.270 nan 0.000 0.419 66 I N 4.147 124.543 120.570 -0.289 0.000 2.307 66 I HA 0.004 4.174 4.170 0.000 0.000 0.289 66 I C 1.692 177.707 176.117 -0.170 0.000 1.021 66 I CA -0.343 60.849 61.300 -0.181 0.000 1.224 66 I CB 1.490 39.384 38.000 -0.178 0.000 1.376 66 I HN 0.436 nan 8.210 nan 0.000 0.470 67 V N 3.698 123.541 119.914 -0.117 0.000 2.379 67 V HA 0.303 4.423 4.120 0.000 0.000 0.243 67 V C 0.866 176.923 176.094 -0.061 0.000 1.035 67 V CA 0.713 62.944 62.300 -0.115 0.000 1.035 67 V CB -0.390 31.377 31.823 -0.093 0.000 0.673 67 V HN 0.668 nan 8.190 nan 0.000 0.457 68 A N -0.999 121.818 122.820 -0.005 0.000 2.427 68 A HA 0.770 5.090 4.320 0.000 0.000 0.298 68 A C -1.629 176.029 177.584 0.124 0.000 1.036 68 A CA -0.446 51.613 52.037 0.036 0.000 0.701 68 A CB 1.414 20.421 19.000 0.011 0.000 1.250 68 A HN 0.526 nan 8.150 nan 0.000 0.412 69 Y N 1.723 122.004 120.300 -0.033 0.000 2.361 69 Y HA 0.464 5.014 4.550 0.000 0.000 0.328 69 Y C -0.002 175.889 175.900 -0.015 0.000 1.044 69 Y CA -0.534 57.551 58.100 -0.025 0.000 1.085 69 Y CB 1.551 39.993 38.460 -0.029 0.000 1.194 69 Y HN 0.756 nan 8.280 nan 0.000 0.438 70 K N 4.970 125.128 120.400 -0.403 0.000 2.447 70 K HA -0.020 4.300 4.320 0.000 0.000 0.281 70 K C 0.157 176.547 176.600 -0.349 0.000 1.031 70 K CA 0.021 56.118 56.287 -0.317 0.000 1.019 70 K CB 0.477 32.799 32.500 -0.296 0.000 0.918 70 K HN 0.778 nan 8.250 nan 0.000 0.476 71 E N 4.028 124.155 120.200 -0.122 0.000 2.905 71 E HA -0.168 4.182 4.350 0.000 0.000 0.240 71 E C -0.926 175.640 176.600 -0.055 0.000 0.990 71 E CA 0.693 57.073 56.400 -0.033 0.000 0.954 71 E CB 0.409 30.108 29.700 -0.003 0.000 0.908 71 E HN 0.308 nan 8.360 nan 0.000 0.532 72 K N 2.051 122.466 120.400 0.025 0.000 2.267 72 K HA 0.410 4.730 4.320 0.000 0.000 0.246 72 K C -1.406 175.249 176.600 0.090 0.000 0.954 72 K CA -0.615 55.704 56.287 0.053 0.000 0.824 72 K CB 2.011 34.588 32.500 0.128 0.000 1.167 72 K HN 0.275 nan 8.250 nan 0.000 0.431 73 S N 1.097 116.836 115.700 0.065 0.000 2.548 73 S HA 0.667 5.137 4.470 0.000 0.000 0.286 73 S C -1.635 173.002 174.600 0.061 0.000 1.098 73 S CA -0.730 57.509 58.200 0.064 0.000 0.930 73 S CB 1.741 64.969 63.200 0.046 0.000 1.070 73 S HN 0.314 nan 8.310 nan 0.000 0.480 74 V N 2.905 122.858 119.914 0.064 0.000 2.577 74 V HA 0.477 4.597 4.120 0.000 0.000 0.303 74 V C -0.500 175.624 176.094 0.050 0.000 1.042 74 V CA -0.873 61.462 62.300 0.058 0.000 0.872 74 V CB 1.906 33.770 31.823 0.069 0.000 0.998 74 V HN 0.732 nan 8.190 nan 0.000 0.423 75 K N 3.422 123.846 120.400 0.040 0.000 2.262 75 K HA 0.739 5.059 4.320 0.000 0.000 0.282 75 K C 0.120 176.739 176.600 0.032 0.000 1.066 75 K CA 0.082 56.388 56.287 0.032 0.000 0.901 75 K CB 1.200 33.715 32.500 0.025 0.000 1.089 75 K HN 0.902 nan 8.250 nan 0.000 0.476 76 A N 2.667 125.504 122.820 0.028 0.000 2.246 76 A HA 0.184 4.504 4.320 0.000 0.000 0.291 76 A C 1.022 178.616 177.584 0.018 0.000 1.103 76 A CA -0.332 51.721 52.037 0.026 0.000 0.844 76 A CB 0.389 19.401 19.000 0.020 0.000 1.136 76 A HN 0.911 nan 8.150 nan 0.000 0.500 77 E N -0.261 119.951 120.200 0.020 0.000 2.077 77 E HA -0.208 4.142 4.350 0.000 0.000 0.193 77 E C 0.901 177.501 176.600 -0.001 0.000 0.989 77 E CA 1.714 58.125 56.400 0.018 0.000 0.800 77 E CB -0.175 29.547 29.700 0.038 0.000 0.746 77 E HN 0.664 nan 8.360 nan 0.000 0.452 78 D N -0.740 119.646 120.400 -0.023 0.000 2.190 78 D HA -0.156 4.484 4.640 0.000 0.000 0.200 78 D C 1.372 177.660 176.300 -0.020 0.000 0.992 78 D CA 1.816 55.793 54.000 -0.038 0.000 0.854 78 D CB -0.221 40.541 40.800 -0.063 0.000 0.936 78 D HN 0.489 nan 8.370 nan 0.000 0.462 79 G N -0.349 108.446 108.800 -0.009 0.000 2.176 79 G HA2 -0.264 3.697 3.960 0.000 0.000 0.232 79 G HA3 -0.264 3.697 3.960 0.000 0.000 0.232 79 G C 0.422 175.321 174.900 -0.001 0.000 0.986 79 G CA 0.604 45.702 45.100 -0.002 0.000 0.643 79 G HN 0.545 nan 8.290 nan 0.000 0.522 80 S N -0.683 115.013 115.700 -0.007 0.000 2.593 80 S HA 0.659 5.129 4.470 0.000 0.000 0.269 80 S C 0.118 174.726 174.600 0.013 0.000 1.334 80 S CA -0.088 58.110 58.200 -0.003 0.000 1.015 80 S CB 2.480 65.669 63.200 -0.017 0.000 0.912 80 S HN 1.069 nan 8.310 nan 0.000 0.541 81 V N 1.834 121.761 119.914 0.022 0.000 2.448 81 V HA 0.545 4.665 4.120 0.000 0.000 0.295 81 V C 0.145 176.273 176.094 0.057 0.000 1.025 81 V CA -0.674 61.648 62.300 0.037 0.000 0.859 81 V CB 1.562 33.405 31.823 0.034 0.000 0.988 81 V HN 0.984 nan 8.190 nan 0.000 0.431 82 S N 4.028 119.773 115.700 0.076 0.000 2.442 82 S HA 0.693 5.164 4.470 0.000 0.000 0.297 82 S C -0.680 173.984 174.600 0.107 0.000 1.131 82 S CA -0.430 57.840 58.200 0.117 0.000 1.092 82 S CB 1.023 64.312 63.200 0.149 0.000 0.998 82 S HN 0.505 nan 8.310 nan 0.000 0.478 83 V N 6.009 125.990 119.914 0.112 0.000 2.444 83 V HA 0.528 4.649 4.120 0.000 0.000 0.294 83 V C -0.501 175.646 176.094 0.089 0.000 1.022 83 V CA -0.707 61.649 62.300 0.094 0.000 0.850 83 V CB 1.633 33.502 31.823 0.077 0.000 0.992 83 V HN 0.698 nan 8.190 nan 0.000 0.426 84 V N 4.684 124.661 119.914 0.105 0.000 2.495 84 V HA 0.625 4.745 4.120 0.000 0.000 0.298 84 V C -0.337 175.870 176.094 0.188 0.000 1.031 84 V CA -0.434 61.921 62.300 0.092 0.000 0.871 84 V CB 1.663 33.498 31.823 0.020 0.000 0.988 84 V HN 0.943 nan 8.190 nan 0.000 0.432 85 Q N 3.143 123.029 119.800 0.143 0.000 2.281 85 Q HA 0.634 4.974 4.340 0.000 0.000 0.263 85 Q C -2.233 173.842 176.000 0.125 0.000 0.989 85 Q CA -0.372 55.536 55.803 0.175 0.000 0.852 85 Q CB 2.657 31.457 28.738 0.102 0.000 1.337 85 Q HN 0.598 nan 8.270 nan 0.000 0.418 86 V N 2.733 122.741 119.914 0.158 0.000 2.604 86 V HA 0.653 4.773 4.120 0.000 0.000 0.305 86 V C -0.660 175.479 176.094 0.074 0.000 1.043 86 V CA -0.644 61.709 62.300 0.087 0.000 0.888 86 V CB 1.792 33.638 31.823 0.039 0.000 0.995 86 V HN 0.824 nan 8.190 nan 0.000 0.429 87 E N 2.794 123.028 120.200 0.056 0.000 2.335 87 E HA 0.389 4.740 4.350 0.000 0.000 0.280 87 E C -0.339 176.291 176.600 0.050 0.000 0.918 87 E CA -0.694 55.735 56.400 0.048 0.000 0.765 87 E CB 1.360 31.095 29.700 0.058 0.000 1.218 87 E HN 0.710 nan 8.360 nan 0.000 0.425 88 N N 2.369 121.079 118.700 0.017 0.000 2.696 88 N HA -0.258 4.482 4.740 0.000 0.000 0.249 88 N C 0.481 175.927 175.510 -0.108 0.000 1.090 88 N CA 1.812 54.863 53.050 0.002 0.000 0.716 88 N CB -0.901 37.630 38.487 0.073 0.000 1.020 88 N HN 0.887 nan 8.380 nan 0.000 0.548 89 G N -2.888 105.794 108.800 -0.197 0.000 2.143 89 G HA2 -0.286 3.675 3.960 0.000 0.000 0.249 89 G HA3 -0.286 3.675 3.960 0.000 0.000 0.249 89 G C -0.093 174.383 174.900 -0.706 0.000 0.981 89 G CA 0.209 45.038 45.100 -0.453 0.000 0.665 89 G HN 0.428 nan 8.290 nan 0.000 0.528 90 F N -0.754 119.167 119.950 -0.050 0.000 2.591 90 F HA 0.578 5.105 4.527 0.000 0.000 0.309 90 F C 0.502 176.279 175.800 -0.038 0.000 1.098 90 F CA -1.193 56.778 58.000 -0.048 0.000 0.937 90 F CB 1.792 40.776 39.000 -0.026 0.000 1.250 90 F HN 0.082 nan 8.300 nan 0.000 0.447 91 M N 4.445 124.145 119.600 0.166 0.000 2.356 91 M HA 0.064 4.544 4.480 0.000 0.000 0.348 91 M C 0.776 177.126 176.300 0.084 0.000 1.595 91 M CA 0.412 55.759 55.300 0.078 0.000 1.095 91 M CB 0.747 33.366 32.600 0.033 0.000 1.963 91 M HN 0.839 nan 8.290 nan 0.000 0.459 92 K N 3.895 124.339 120.400 0.073 0.000 2.262 92 K HA 0.119 4.440 4.320 0.000 0.000 0.200 92 K C -0.094 176.535 176.600 0.048 0.000 1.049 92 K CA 0.868 57.191 56.287 0.060 0.000 0.979 92 K CB 0.552 33.087 32.500 0.059 0.000 0.773 92 K HN 0.802 nan 8.250 nan 0.000 0.474 93 Q N -0.760 119.071 119.800 0.051 0.000 2.315 93 Q HA 0.488 4.828 4.340 0.000 0.000 0.273 93 Q C -1.037 174.987 176.000 0.041 0.000 1.053 93 Q CA -0.579 55.254 55.803 0.050 0.000 0.817 93 Q CB 2.488 31.259 28.738 0.057 0.000 1.326 93 Q HN 0.373 nan 8.270 nan 0.000 0.423 94 G N 1.350 110.178 108.800 0.045 0.000 2.350 94 G HA2 0.050 4.011 3.960 0.000 0.000 0.282 94 G HA3 0.050 4.011 3.960 0.000 0.000 0.282 94 G C -1.803 173.138 174.900 0.068 0.000 1.314 94 G CA -0.813 44.300 45.100 0.022 0.000 0.915 94 G HN 0.743 nan 8.290 nan 0.000 0.499 95 H N -0.412 118.678 119.070 0.033 0.000 2.797 95 H HA 0.730 5.286 4.556 0.000 0.000 0.372 95 H C -0.320 175.020 175.328 0.021 0.000 1.168 95 H CA -0.879 55.188 56.048 0.033 0.000 1.163 95 H CB 1.451 31.237 29.762 0.040 0.000 1.778 95 H HN 0.626 nan 8.280 nan 0.000 0.551 96 R N 0.348 120.936 120.500 0.147 0.000 2.594 96 R HA 0.422 4.762 4.340 0.000 0.000 0.272 96 R C 0.325 176.702 176.300 0.127 0.000 1.074 96 R CA 0.807 56.946 56.100 0.065 0.000 1.105 96 R CB 0.721 31.059 30.300 0.062 0.000 1.008 96 R HN 1.016 nan 8.270 nan 0.000 0.472 97 G N 1.639 110.420 108.800 -0.031 0.000 2.466 97 G HA2 -0.201 3.760 3.960 0.000 0.000 0.316 97 G HA3 -0.201 3.760 3.960 0.000 0.000 0.316 97 G C -1.336 173.475 174.900 -0.149 0.000 1.270 97 G CA -0.907 44.143 45.100 -0.084 0.000 0.982 97 G HN 0.575 nan 8.290 nan 0.000 0.506 98 W N 0.218 121.581 121.300 0.104 0.000 2.223 98 W HA 0.488 5.148 4.660 0.000 0.000 0.334 98 W C 1.694 178.263 176.519 0.083 0.000 1.334 98 W CA -0.249 57.138 57.345 0.070 0.000 1.246 98 W CB 0.338 29.843 29.460 0.075 0.000 1.184 98 W HN 0.426 nan 8.180 nan 0.000 0.563 99 L N 3.577 124.941 121.223 0.234 0.000 2.590 99 L HA 0.119 4.459 4.340 0.000 0.000 0.227 99 L C 0.424 177.384 176.870 0.150 0.000 1.099 99 L CA -0.036 54.858 54.840 0.090 0.000 0.872 99 L CB -0.566 41.458 42.059 -0.059 0.000 1.088 99 L HN 0.285 nan 8.230 nan 0.000 0.479 100 V N -3.531 116.493 119.914 0.184 0.000 2.581 100 V HA 0.427 4.548 4.120 0.000 0.000 0.303 100 V C -0.652 175.493 176.094 0.086 0.000 1.041 100 V CA -0.985 61.377 62.300 0.104 0.000 0.907 100 V CB 2.043 33.890 31.823 0.040 0.000 0.994 100 V HN -0.034 nan 8.190 nan 0.000 0.442 101 D N 3.182 123.620 120.400 0.063 0.000 2.342 101 D HA 0.227 4.867 4.640 0.000 0.000 0.260 101 D C 0.843 177.135 176.300 -0.013 0.000 1.278 101 D CA 0.223 54.261 54.000 0.062 0.000 0.910 101 D CB 0.723 41.572 40.800 0.083 0.000 1.079 101 D HN 0.631 nan 8.370 nan 0.000 0.496 102 L N 2.533 123.722 121.223 -0.056 0.000 2.307 102 L HA 0.023 4.363 4.340 0.000 0.000 0.211 102 L C 2.076 179.016 176.870 0.116 0.000 1.099 102 L CA 0.938 55.687 54.840 -0.153 0.000 0.816 102 L CB -0.243 41.603 42.059 -0.356 0.000 0.952 102 L HN 0.478 nan 8.230 nan 0.000 0.455 103 T N -4.372 110.323 114.554 0.235 0.000 2.990 103 T HA 0.351 4.701 4.350 0.000 0.000 0.249 103 T C 1.412 176.272 174.700 0.267 0.000 1.039 103 T CA 0.390 62.719 62.100 0.381 0.000 1.036 103 T CB 0.539 69.569 68.868 0.271 0.000 0.994 103 T HN 0.356 nan 8.240 nan 0.000 0.489 104 G N 2.334 111.254 108.800 0.201 0.000 2.651 104 G HA2 -0.393 3.568 3.960 0.000 0.000 0.315 104 G HA3 -0.393 3.568 3.960 0.000 0.000 0.315 104 G C 0.665 175.646 174.900 0.135 0.000 1.258 104 G CA 0.699 45.898 45.100 0.166 0.000 1.002 104 G HN 0.496 nan 8.290 nan 0.000 0.551 105 E N -0.210 120.025 120.200 0.058 0.000 2.371 105 E HA 0.110 4.461 4.350 0.000 0.000 0.194 105 E C 0.989 177.502 176.600 -0.144 0.000 1.012 105 E CA 0.007 56.338 56.400 -0.115 0.000 0.860 105 E CB 0.081 29.750 29.700 -0.052 0.000 0.811 105 E HN 0.231 nan 8.360 nan 0.000 0.502 106 L N 2.264 123.467 121.223 -0.033 0.000 2.375 106 L HA 0.105 4.446 4.340 0.000 0.000 0.276 106 L C -0.311 176.510 176.870 -0.082 0.000 1.162 106 L CA -0.207 54.587 54.840 -0.076 0.000 0.991 106 L CB 0.156 42.161 42.059 -0.090 0.000 1.315 106 L HN -0.222 nan 8.230 nan 0.000 0.431 107 V N 1.134 121.002 119.914 -0.076 0.000 3.158 107 V HA 0.952 5.072 4.120 0.000 0.000 0.315 107 V C 0.861 176.932 176.094 -0.038 0.000 1.148 107 V CA -0.318 61.969 62.300 -0.022 0.000 1.042 107 V CB 1.133 32.999 31.823 0.072 0.000 1.101 107 V HN 0.792 nan 8.190 nan 0.000 0.448 108 G N -0.391 108.404 108.800 -0.008 0.000 2.160 108 G HA2 -0.198 3.762 3.960 0.000 0.000 0.251 108 G HA3 -0.198 3.762 3.960 0.000 0.000 0.251 108 G C 0.173 175.037 174.900 -0.061 0.000 1.008 108 G CA 0.214 45.305 45.100 -0.015 0.000 0.724 108 G HN 1.176 nan 8.290 nan 0.000 0.514 109 C N 0.065 119.303 119.300 -0.103 0.000 2.351 109 C HA 0.764 5.224 4.460 0.000 0.000 0.359 109 C C 1.069 175.996 174.990 -0.104 0.000 1.193 109 C CA -0.184 58.748 59.018 -0.143 0.000 2.270 109 C CB 1.798 29.373 27.740 -0.275 0.000 2.369 109 C HN 0.463 nan 8.230 nan 0.000 0.553 110 S N 2.384 118.036 115.700 -0.081 0.000 2.217 110 S HA 0.268 4.738 4.470 0.000 0.000 0.168 110 S C -2.629 172.000 174.600 0.047 0.000 1.526 110 S CA -0.465 57.724 58.200 -0.019 0.000 1.150 110 S CB -0.095 63.073 63.200 -0.053 0.000 1.158 110 S HN 0.592 nan 8.310 nan 0.000 0.473 111 P HA -0.007 nan 4.420 nan 0.000 0.265 111 P C 0.161 177.516 177.300 0.092 0.000 1.193 111 P CA -0.129 62.955 63.100 -0.026 0.000 0.765 111 P CB 0.463 32.102 31.700 -0.101 0.000 0.823 112 V N 5.574 125.509 119.914 0.036 0.000 2.509 112 V HA -0.064 4.057 4.120 0.000 0.000 0.297 112 V C 1.270 177.396 176.094 0.053 0.000 1.014 112 V CA 0.713 62.993 62.300 -0.034 0.000 1.127 112 V CB 0.614 32.291 31.823 -0.244 0.000 0.925 112 V HN 0.417 nan 8.190 nan 0.000 0.480 113 V N 6.502 126.463 119.914 0.079 0.000 2.685 113 V HA 0.582 4.702 4.120 0.000 0.000 0.244 113 V C 0.778 176.897 176.094 0.041 0.000 1.054 113 V CA 1.309 63.655 62.300 0.077 0.000 1.076 113 V CB 0.407 32.273 31.823 0.071 0.000 0.725 113 V HN 1.247 nan 8.190 nan 0.000 0.467 114 A N -0.454 122.403 122.820 0.062 0.000 2.599 114 A HA 0.645 4.965 4.320 0.000 0.000 0.294 114 A C -1.056 176.609 177.584 0.135 0.000 1.055 114 A CA -0.503 51.574 52.037 0.066 0.000 0.683 114 A CB 1.274 20.282 19.000 0.014 0.000 1.278 114 A HN 0.272 nan 8.150 nan 0.000 0.412 115 E N 0.312 120.589 120.200 0.129 0.000 2.183 115 E HA 0.731 5.081 4.350 0.000 0.000 0.271 115 E C -1.852 174.930 176.600 0.303 0.000 0.919 115 E CA -0.424 56.075 56.400 0.166 0.000 0.781 115 E CB 1.274 31.007 29.700 0.055 0.000 1.140 115 E HN 0.664 nan 8.360 nan 0.000 0.402 116 F N 2.367 122.419 119.950 0.169 0.000 2.622 116 F HA 0.394 4.921 4.527 0.000 0.000 0.318 116 F C 0.370 176.276 175.800 0.177 0.000 1.135 116 F CA 0.180 58.261 58.000 0.135 0.000 1.015 116 F CB 1.840 40.875 39.000 0.059 0.000 1.275 116 F HN 0.608 nan 8.300 nan 0.000 0.457 117 G N 3.010 111.423 108.800 -0.645 0.000 2.361 117 G HA2 0.132 4.093 3.960 0.000 0.000 0.294 117 G HA3 0.132 4.093 3.960 0.000 0.000 0.294 117 G C 1.186 175.954 174.900 -0.220 0.000 1.004 117 G CA 1.275 46.109 45.100 -0.443 0.000 0.870 117 G HN 2.383 nan 8.290 nan 0.000 0.510 118 G N -2.055 106.604 108.800 -0.236 0.000 2.194 118 G HA2 -0.231 3.730 3.960 0.000 0.000 0.236 118 G HA3 -0.231 3.730 3.960 0.000 0.000 0.236 118 G C 0.150 174.718 174.900 -0.553 0.000 0.987 118 G CA 0.656 45.536 45.100 -0.367 0.000 0.635 118 G HN 1.267 nan 8.290 nan 0.000 0.520 119 H N 0.066 119.052 119.070 -0.139 0.000 2.529 119 H HA 0.578 5.135 4.556 0.000 0.000 0.348 119 H C 0.252 175.475 175.328 -0.176 0.000 1.152 119 H CA -0.586 55.291 56.048 -0.286 0.000 1.202 119 H CB 1.241 30.577 29.762 -0.710 0.000 1.562 119 H HN 0.195 nan 8.280 nan 0.000 0.515 120 R N 1.693 122.092 120.500 -0.167 0.000 2.312 120 R HA 0.298 4.638 4.340 0.000 0.000 0.311 120 R C -0.861 175.311 176.300 -0.213 0.000 1.004 120 R CA -0.409 55.549 56.100 -0.237 0.000 0.902 120 R CB 0.814 30.732 30.300 -0.638 0.000 1.073 120 R HN 0.477 nan 8.270 nan 0.000 0.457 121 Y N 0.452 120.768 120.300 0.028 0.000 2.420 121 Y HA 0.483 5.033 4.550 0.000 0.000 0.334 121 Y C 0.391 176.403 175.900 0.186 0.000 1.094 121 Y CA -0.817 57.381 58.100 0.163 0.000 1.126 121 Y CB 1.938 40.460 38.460 0.103 0.000 1.217 121 Y HN 0.597 nan 8.280 nan 0.000 0.462 122 A N 1.709 124.770 122.820 0.403 0.000 2.310 122 A HA 0.552 4.873 4.320 0.000 0.000 0.299 122 A C 0.149 177.850 177.584 0.195 0.000 1.147 122 A CA -0.510 51.716 52.037 0.315 0.000 0.818 122 A CB 0.107 19.231 19.000 0.207 0.000 1.096 122 A HN 0.791 nan 8.150 nan 0.000 0.495 123 S N 1.309 117.105 115.700 0.160 0.000 2.617 123 S HA 0.751 5.222 4.470 0.000 0.000 0.259 123 S C 0.764 175.431 174.600 0.112 0.000 1.301 123 S CA 0.281 58.560 58.200 0.132 0.000 0.984 123 S CB 0.614 63.913 63.200 0.165 0.000 0.954 123 S HN 2.697 nan 8.310 nan 0.000 0.572 124 G N 0.042 108.907 108.800 0.109 0.000 2.416 124 G HA2 0.075 4.036 3.960 0.000 0.000 0.203 124 G HA3 0.075 4.036 3.960 0.000 0.000 0.203 124 G C -0.734 174.206 174.900 0.067 0.000 1.227 124 G CA -0.192 44.962 45.100 0.090 0.000 1.041 124 G HN 1.301 nan 8.290 nan 0.000 0.546 125 M N 0.443 120.073 119.600 0.049 0.000 2.238 125 M HA 0.730 5.210 4.480 0.000 0.000 0.350 125 M C -0.620 175.697 176.300 0.028 0.000 1.138 125 M CA -0.555 54.766 55.300 0.034 0.000 1.040 125 M CB 1.866 34.483 32.600 0.028 0.000 1.639 125 M HN 0.768 nan 8.290 nan 0.000 0.451 126 V N 7.208 127.133 119.914 0.018 0.000 2.376 126 V HA 0.456 4.576 4.120 0.000 0.000 0.287 126 V C -0.305 175.791 176.094 0.003 0.000 1.015 126 V CA -0.583 61.725 62.300 0.012 0.000 0.834 126 V CB 1.193 33.019 31.823 0.004 0.000 1.001 126 V HN 0.823 nan 8.190 nan 0.000 0.428 127 I N 5.007 125.586 120.570 0.015 0.000 2.365 127 I HA 0.378 4.548 4.170 0.000 0.000 0.291 127 I C -0.381 175.748 176.117 0.021 0.000 1.004 127 I CA -0.532 60.781 61.300 0.022 0.000 1.311 127 I CB 1.875 39.897 38.000 0.035 0.000 1.401 127 I HN 0.271 nan 8.210 nan 0.000 0.491 128 V N 6.033 125.955 119.914 0.013 0.000 2.347 128 V HA 0.459 4.580 4.120 0.000 0.000 0.280 128 V C 0.092 176.245 176.094 0.098 0.000 1.021 128 V CA -0.099 62.212 62.300 0.018 0.000 0.847 128 V CB 1.380 33.140 31.823 -0.105 0.000 0.990 128 V HN 0.870 nan 8.190 nan 0.000 0.444 129 T N 2.837 117.498 114.554 0.178 0.000 2.618 129 T HA 0.897 5.247 4.350 0.000 0.000 0.293 129 T C -0.264 174.558 174.700 0.203 0.000 1.093 129 T CA 0.388 62.589 62.100 0.168 0.000 1.061 129 T CB 1.703 70.631 68.868 0.101 0.000 1.498 129 T HN 1.632 nan 8.240 nan 0.000 0.494 130 G N 1.192 110.059 108.800 0.111 0.000 2.371 130 G HA2 0.197 4.157 3.960 0.000 0.000 0.663 130 G HA3 0.197 4.157 3.960 0.000 0.000 0.663 130 G C -0.889 174.024 174.900 0.021 0.000 1.311 130 G CA -0.265 44.864 45.100 0.048 0.000 0.985 130 G HN 0.748 nan 8.290 nan 0.000 0.566 131 K N 0.810 121.196 120.400 -0.022 0.000 2.510 131 K HA 0.147 4.467 4.320 0.000 0.000 0.272 131 K C 1.290 177.885 176.600 -0.009 0.000 1.025 131 K CA 1.118 57.389 56.287 -0.026 0.000 1.134 131 K CB -0.486 31.979 32.500 -0.058 0.000 0.827 131 K HN 1.608 nan 8.250 nan 0.000 0.485 132 G N 3.696 112.500 108.800 0.007 0.000 2.855 132 G HA2 -0.179 3.781 3.960 0.000 0.000 0.248 132 G HA3 -0.179 3.781 3.960 0.000 0.000 0.248 132 G C 0.126 175.040 174.900 0.024 0.000 1.243 132 G CA 0.080 45.193 45.100 0.022 0.000 0.881 132 G HN 0.982 nan 8.290 nan 0.000 0.598 133 N N -1.310 117.412 118.700 0.037 0.000 2.726 133 N HA -0.218 4.522 4.740 0.000 0.000 0.287 133 N C 0.855 176.396 175.510 0.051 0.000 1.052 133 N CA 1.120 54.195 53.050 0.042 0.000 0.805 133 N CB -0.422 38.078 38.487 0.021 0.000 0.944 133 N HN 0.815 nan 8.380 nan 0.000 0.574 134 S N -0.046 115.711 115.700 0.094 0.000 2.993 134 S HA 0.441 4.911 4.470 0.000 0.000 0.257 134 S C 0.793 175.547 174.600 0.255 0.000 0.997 134 S CA 0.221 58.477 58.200 0.093 0.000 1.191 134 S CB 0.487 63.673 63.200 -0.023 0.000 1.143 134 S HN 1.192 nan 8.310 nan 0.000 0.655 135 G N 1.587 110.575 108.800 0.313 0.000 2.356 135 G HA2 -0.212 3.749 3.960 0.000 0.000 0.233 135 G HA3 -0.212 3.749 3.960 0.000 0.000 0.233 135 G C 0.357 175.507 174.900 0.418 0.000 1.105 135 G CA 0.210 45.562 45.100 0.420 0.000 0.861 135 G HN 0.446 nan 8.290 nan 0.000 0.493 136 K N -0.656 119.927 120.400 0.304 0.000 2.031 136 K HA 0.037 4.357 4.320 0.000 0.000 0.205 136 K C 2.753 179.377 176.600 0.040 0.000 1.049 136 K CA 1.855 58.231 56.287 0.149 0.000 0.939 136 K CB -0.174 32.423 32.500 0.161 0.000 0.717 136 K HN 0.340 nan 8.250 nan 0.000 0.438 137 T N 1.339 115.961 114.554 0.114 0.000 2.674 137 T HA -0.075 4.275 4.350 0.000 0.000 0.265 137 T C -1.137 173.677 174.700 0.190 0.000 1.039 137 T CA 1.324 63.518 62.100 0.158 0.000 1.150 137 T CB -0.831 68.148 68.868 0.185 0.000 0.864 137 T HN 0.106 nan 8.240 nan 0.000 0.427 138 P HA -0.018 nan 4.420 nan 0.000 0.218 138 P C 1.533 178.819 177.300 -0.023 0.000 1.148 138 P CA 0.589 63.771 63.100 0.137 0.000 0.822 138 P CB -0.105 31.753 31.700 0.264 0.000 0.784 139 L N 0.158 121.290 121.223 -0.151 0.000 2.044 139 L HA -0.104 4.236 4.340 0.000 0.000 0.205 139 L C 2.224 178.876 176.870 -0.364 0.000 1.075 139 L CA 1.469 56.068 54.840 -0.402 0.000 0.747 139 L CB -1.202 40.333 42.059 -0.873 0.000 0.903 139 L HN -0.117 nan 8.230 nan 0.000 0.435 140 V N -3.253 116.487 119.914 -0.291 0.000 2.490 140 V HA -0.268 3.853 4.120 0.000 0.000 0.250 140 V C 2.378 178.224 176.094 -0.415 0.000 1.061 140 V CA 1.931 64.036 62.300 -0.326 0.000 1.064 140 V CB -1.293 30.372 31.823 -0.264 0.000 0.670 140 V HN 0.559 nan 8.190 nan 0.000 0.461 141 H N 0.584 119.508 119.070 -0.244 0.000 2.470 141 H HA 0.227 4.783 4.556 0.001 0.000 0.289 141 H C 2.434 177.521 175.328 -0.401 0.000 1.033 141 H CA 1.606 57.482 56.048 -0.286 0.000 1.331 141 H CB 0.141 29.873 29.762 -0.050 0.000 1.414 141 H HN 0.610 nan 8.280 nan 0.000 0.545 142 A N 0.774 123.454 122.820 -0.233 0.000 1.898 142 A HA -0.051 4.269 4.320 0.000 0.000 0.214 142 A C 2.391 179.724 177.584 -0.419 0.000 1.183 142 A CA 0.483 52.357 52.037 -0.272 0.000 0.622 142 A CB -0.538 18.322 19.000 -0.233 0.000 0.824 142 A HN 0.201 nan 8.150 nan 0.000 0.444 143 L N 0.192 121.142 121.223 -0.455 0.000 2.083 143 L HA -0.042 4.298 4.340 0.000 0.000 0.209 143 L C 2.509 179.027 176.870 -0.587 0.000 1.083 143 L CA 1.813 56.340 54.840 -0.522 0.000 0.752 143 L CB -0.828 40.962 42.059 -0.448 0.000 0.899 143 L HN 0.378 nan 8.230 nan 0.000 0.433 144 G N -1.415 106.970 108.800 -0.693 0.000 2.480 144 G HA2 -0.307 3.654 3.960 0.000 0.000 0.216 144 G HA3 -0.307 3.654 3.960 0.000 0.000 0.216 144 G C 1.499 175.888 174.900 -0.852 0.000 1.200 144 G CA 0.690 45.205 45.100 -0.976 0.000 0.782 144 G HN 0.374 nan 8.290 nan 0.000 0.554 145 E N 1.150 120.875 120.200 -0.792 0.000 2.049 145 E HA -0.169 4.181 4.350 0.000 0.000 0.198 145 E C 2.875 179.282 176.600 -0.321 0.000 1.007 145 E CA 1.454 57.700 56.400 -0.257 0.000 0.809 145 E CB -0.521 29.116 29.700 -0.104 0.000 0.749 145 E HN 0.257 nan 8.360 nan 0.000 0.450 146 A N 1.174 123.669 122.820 -0.542 0.000 1.883 146 A HA -0.160 4.160 4.320 0.000 0.000 0.217 146 A C 2.473 179.631 177.584 -0.709 0.000 1.186 146 A CA 1.676 53.167 52.037 -0.910 0.000 0.624 146 A CB -0.740 17.314 19.000 -1.578 0.000 0.822 146 A HN 0.330 nan 8.150 nan 0.000 0.444 147 L N -0.936 119.947 121.223 -0.566 0.000 2.418 147 L HA 0.044 4.385 4.340 0.000 0.000 0.218 147 L C 2.657 179.399 176.870 -0.214 0.000 1.125 147 L CA 0.491 55.111 54.840 -0.367 0.000 0.835 147 L CB -0.607 41.227 42.059 -0.377 0.000 0.953 147 L HN 0.477 nan 8.230 nan 0.000 0.454 148 G N -0.119 108.565 108.800 -0.193 0.000 2.402 148 G HA2 0.114 4.074 3.960 0.000 0.000 0.216 148 G HA3 0.114 4.074 3.960 0.000 0.000 0.216 148 G C 1.276 176.141 174.900 -0.059 0.000 1.162 148 G CA 0.871 45.919 45.100 -0.085 0.000 0.777 148 G HN 0.499 nan 8.290 nan 0.000 0.539 149 G N 0.528 109.289 108.800 -0.065 0.000 2.675 149 G HA2 -0.391 3.569 3.960 0.000 0.000 0.312 149 G HA3 -0.391 3.569 3.960 0.000 0.000 0.312 149 G C 1.256 176.162 174.900 0.011 0.000 1.186 149 G CA 0.931 46.024 45.100 -0.012 0.000 0.965 149 G HN 0.532 nan 8.290 nan 0.000 0.548 150 K N 1.504 121.913 120.400 0.015 0.000 2.366 150 K HA 0.120 4.440 4.320 0.000 0.000 0.198 150 K C -0.058 176.552 176.600 0.016 0.000 1.044 150 K CA 0.884 57.183 56.287 0.020 0.000 0.973 150 K CB 0.061 32.575 32.500 0.023 0.000 0.767 150 K HN 0.452 nan 8.250 nan 0.000 0.475 151 D N 1.365 121.771 120.400 0.010 0.000 2.185 151 D HA 0.157 4.797 4.640 0.000 0.000 0.247 151 D C -0.437 175.871 176.300 0.014 0.000 1.027 151 D CA -0.350 53.657 54.000 0.013 0.000 0.861 151 D CB 1.458 42.261 40.800 0.005 0.000 1.202 151 D HN -0.147 nan 8.370 nan 0.000 0.453 152 K N 1.116 121.515 120.400 -0.002 0.000 2.382 152 K HA 0.099 4.420 4.320 0.000 0.000 0.275 152 K C -0.181 176.382 176.600 -0.062 0.000 1.009 152 K CA -0.233 56.022 56.287 -0.053 0.000 0.970 152 K CB 0.391 32.819 32.500 -0.121 0.000 0.934 152 K HN 0.413 nan 8.250 nan 0.000 0.479 153 Y N -0.208 120.011 120.300 -0.135 0.000 2.320 153 Y HA 0.544 5.095 4.550 0.000 0.000 0.324 153 Y C -0.238 175.531 175.900 -0.218 0.000 1.190 153 Y CA -1.394 56.603 58.100 -0.171 0.000 1.215 153 Y CB 0.778 39.143 38.460 -0.158 0.000 1.221 153 Y HN 0.498 nan 8.280 nan 0.000 0.486 154 A N 2.405 125.110 122.820 -0.192 0.000 2.327 154 A HA 0.619 4.939 4.320 0.000 0.000 0.283 154 A C -0.381 177.154 177.584 -0.082 0.000 1.127 154 A CA -0.547 51.322 52.037 -0.281 0.000 0.810 154 A CB 0.104 18.922 19.000 -0.304 0.000 1.066 154 A HN 0.830 nan 8.150 nan 0.000 0.492 155 T N 2.104 116.588 114.554 -0.115 0.000 2.791 155 T HA 0.455 4.806 4.350 0.000 0.000 0.288 155 T C -0.571 174.110 174.700 -0.032 0.000 0.999 155 T CA -0.255 61.835 62.100 -0.017 0.000 0.952 155 T CB 1.003 69.899 68.868 0.047 0.000 0.938 155 T HN 0.395 nan 8.240 nan 0.000 0.444 156 V N 5.225 125.142 119.914 0.005 0.000 2.383 156 V HA 0.450 4.571 4.120 0.000 0.000 0.275 156 V C 0.318 176.461 176.094 0.082 0.000 1.036 156 V CA -0.692 61.638 62.300 0.049 0.000 0.889 156 V CB 0.914 32.791 31.823 0.090 0.000 0.985 156 V HN 0.689 nan 8.190 nan 0.000 0.459 157 R N 4.125 124.621 120.500 -0.006 0.000 2.514 157 R HA 0.724 5.064 4.340 0.000 0.000 0.301 157 R C -1.292 175.042 176.300 0.057 0.000 0.962 157 R CA -0.454 55.552 56.100 -0.158 0.000 0.882 157 R CB 2.011 31.825 30.300 -0.811 0.000 1.143 157 R HN 0.604 nan 8.270 nan 0.000 0.452 158 F N 0.094 120.067 119.950 0.037 0.000 2.650 158 F HA 0.400 4.927 4.527 0.001 0.000 0.310 158 F C 0.339 176.200 175.800 0.102 0.000 1.112 158 F CA -0.135 57.852 58.000 -0.023 0.000 0.986 158 F CB 2.075 40.750 39.000 -0.542 0.000 1.285 158 F HN 0.671 nan 8.300 nan 0.000 0.440 159 G N 3.118 111.436 108.800 -0.804 0.000 2.221 159 G HA2 -0.168 3.792 3.960 0.000 0.000 0.265 159 G HA3 -0.168 3.792 3.960 0.000 0.000 0.265 159 G C -0.518 174.182 174.900 -0.334 0.000 1.041 159 G CA 0.361 45.007 45.100 -0.755 0.000 0.807 159 G HN 0.586 nan 8.290 nan 0.000 0.502 160 E N -0.399 119.630 120.200 -0.286 0.000 2.238 160 E HA 0.371 4.721 4.350 0.000 0.000 0.267 160 E C -2.349 174.002 176.600 -0.416 0.000 0.887 160 E CA -1.980 54.149 56.400 -0.452 0.000 0.769 160 E CB 2.272 31.466 29.700 -0.843 0.000 1.187 160 E HN 0.055 nan 8.360 nan 0.000 0.416 161 P HA 0.184 nan 4.420 nan 0.000 0.237 161 P C -0.380 176.802 177.300 -0.197 0.000 1.723 161 P CA 0.262 63.245 63.100 -0.195 0.000 0.882 161 P CB -0.093 31.525 31.700 -0.137 0.000 1.810 162 L N -0.637 120.416 121.223 -0.284 0.000 2.286 162 L HA 0.470 4.810 4.340 0.000 0.000 0.265 162 L C 0.890 177.777 176.870 0.030 0.000 1.012 162 L CA -1.220 53.521 54.840 -0.164 0.000 0.818 162 L CB 1.516 43.412 42.059 -0.271 0.000 1.337 162 L HN -0.085 nan 8.230 nan 0.000 0.438 163 S N -0.454 115.297 115.700 0.085 0.000 2.572 163 S HA 0.368 4.838 4.470 0.000 0.000 0.279 163 S C 1.024 175.740 174.600 0.193 0.000 1.341 163 S CA 0.142 58.407 58.200 0.108 0.000 1.043 163 S CB 0.971 64.209 63.200 0.064 0.000 0.887 163 S HN 1.138 nan 8.310 nan 0.000 0.516 164 G N 1.064 109.942 108.800 0.129 0.000 2.189 164 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 164 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 164 G C -0.147 174.802 174.900 0.082 0.000 0.975 164 G CA 0.495 45.647 45.100 0.087 0.000 0.644 164 G HN 0.847 nan 8.290 nan 0.000 0.537 165 Y N 1.236 121.540 120.300 0.007 0.000 2.452 165 Y HA 0.366 4.917 4.550 0.000 0.000 0.348 165 Y C 0.979 176.883 175.900 0.008 0.000 0.985 165 Y CA -0.329 57.774 58.100 0.006 0.000 1.214 165 Y CB 0.473 38.914 38.460 -0.032 0.000 1.136 165 Y HN 0.335 nan 8.280 nan 0.000 0.523 166 N N 1.349 120.122 118.700 0.122 0.000 2.407 166 N HA -0.077 4.664 4.740 0.000 0.000 0.250 166 N C 0.695 176.291 175.510 0.143 0.000 1.236 166 N CA 1.003 54.148 53.050 0.158 0.000 0.879 166 N CB 0.739 39.349 38.487 0.206 0.000 1.088 166 N HN 0.686 nan 8.380 nan 0.000 0.450 167 T N -1.724 112.896 114.554 0.110 0.000 3.058 167 T HA 0.125 4.475 4.350 0.000 0.000 0.278 167 T C -0.030 174.829 174.700 0.264 0.000 0.974 167 T CA -0.479 61.592 62.100 -0.047 0.000 0.893 167 T CB -0.147 68.654 68.868 -0.110 0.000 1.138 167 T HN 0.470 nan 8.240 nan 0.000 0.529 168 D N 0.950 121.560 120.400 0.350 0.000 2.325 168 D HA 0.170 4.810 4.640 0.000 0.000 0.251 168 D C 0.484 177.070 176.300 0.476 0.000 1.196 168 D CA -0.616 53.599 54.000 0.357 0.000 0.866 168 D CB 0.793 41.731 40.800 0.230 0.000 1.101 168 D HN 0.089 nan 8.370 nan 0.000 0.476 169 F N 5.126 125.285 119.950 0.348 0.000 2.120 169 F HA -0.269 4.258 4.527 0.000 0.000 0.300 169 F C 1.709 177.607 175.800 0.164 0.000 1.095 169 F CA 1.475 59.607 58.000 0.221 0.000 1.249 169 F CB 0.079 39.198 39.000 0.197 0.000 0.995 169 F HN 0.380 nan 8.300 nan 0.000 0.480 170 N N 0.190 119.059 118.700 0.283 0.000 2.223 170 N HA -0.143 4.597 4.740 0.000 0.000 0.185 170 N C 2.042 177.584 175.510 0.054 0.000 1.016 170 N CA 1.490 54.636 53.050 0.161 0.000 0.863 170 N CB -0.683 37.932 38.487 0.213 0.000 0.983 170 N HN 0.248 nan 8.380 nan 0.000 0.429 171 V N 1.093 121.063 119.914 0.092 0.000 2.358 171 V HA -0.199 3.922 4.120 0.000 0.000 0.246 171 V C 2.014 178.115 176.094 0.011 0.000 1.047 171 V CA 1.156 63.499 62.300 0.071 0.000 1.035 171 V CB -0.674 31.220 31.823 0.118 0.000 0.658 171 V HN 0.142 nan 8.190 nan 0.000 0.452 172 F N 1.847 121.656 119.950 -0.235 0.000 2.063 172 F HA -0.257 4.270 4.527 0.001 0.000 0.298 172 F C 2.348 177.880 175.800 -0.447 0.000 1.109 172 F CA 2.402 60.130 58.000 -0.453 0.000 1.212 172 F CB -0.775 37.608 39.000 -1.028 0.000 0.973 172 F HN 0.124 nan 8.300 nan 0.000 0.480 173 V N -1.795 117.706 119.914 -0.688 0.000 2.626 173 V HA -0.204 3.916 4.120 0.000 0.000 0.252 173 V C 2.234 178.123 176.094 -0.342 0.000 1.067 173 V CA 2.164 64.087 62.300 -0.628 0.000 1.081 173 V CB -1.005 30.556 31.823 -0.437 0.000 0.686 173 V HN 0.482 nan 8.190 nan 0.000 0.468 174 D N 0.748 121.047 120.400 -0.169 0.000 2.117 174 D HA -0.216 4.424 4.640 0.000 0.000 0.198 174 D C 1.717 177.890 176.300 -0.211 0.000 0.982 174 D CA 1.752 55.721 54.000 -0.052 0.000 0.828 174 D CB -0.052 40.796 40.800 0.080 0.000 0.967 174 D HN 0.500 nan 8.370 nan 0.000 0.464 175 D N 0.607 120.883 120.400 -0.206 0.000 2.097 175 D HA -0.137 4.503 4.640 0.000 0.000 0.195 175 D C 2.235 178.361 176.300 -0.291 0.000 0.989 175 D CA 0.413 54.295 54.000 -0.197 0.000 0.827 175 D CB -0.199 40.536 40.800 -0.108 0.000 0.966 175 D HN 0.306 nan 8.370 nan 0.000 0.456 176 I N 1.342 121.638 120.570 -0.456 0.000 2.163 176 I HA -0.227 3.944 4.170 0.000 0.000 0.243 176 I C 2.522 178.421 176.117 -0.363 0.000 1.085 176 I CA 0.854 61.885 61.300 -0.449 0.000 1.347 176 I CB -1.364 36.266 38.000 -0.616 0.000 1.044 176 I HN -0.105 nan 8.210 nan 0.000 0.408 177 A N 1.019 123.561 122.820 -0.464 0.000 1.865 177 A HA -0.272 4.048 4.320 0.000 0.000 0.217 177 A C 2.561 179.830 177.584 -0.526 0.000 1.191 177 A CA 2.200 53.874 52.037 -0.605 0.000 0.623 177 A CB -0.815 17.527 19.000 -1.096 0.000 0.826 177 A HN 0.412 nan 8.150 nan 0.000 0.444 178 R N -0.334 119.874 120.500 -0.487 0.000 2.091 178 R HA -0.121 4.220 4.340 0.000 0.000 0.238 178 R C 2.263 178.500 176.300 -0.106 0.000 1.136 178 R CA 1.689 57.619 56.100 -0.283 0.000 0.959 178 R CB -0.501 29.684 30.300 -0.192 0.000 0.856 178 R HN 0.425 nan 8.270 nan 0.000 0.437 179 A N 1.073 123.848 122.820 -0.074 0.000 1.865 179 A HA -0.196 4.124 4.320 0.000 0.000 0.217 179 A C 2.262 179.904 177.584 0.098 0.000 1.191 179 A CA 1.927 54.000 52.037 0.060 0.000 0.623 179 A CB -0.516 18.475 19.000 -0.015 0.000 0.826 179 A HN 0.431 nan 8.150 nan 0.000 0.444 180 M N -0.831 118.789 119.600 0.033 0.000 2.254 180 M HA 0.004 4.484 4.480 0.000 0.000 0.265 180 M C 1.982 178.425 176.300 0.239 0.000 1.066 180 M CA 0.975 56.365 55.300 0.150 0.000 1.123 180 M CB -0.405 32.270 32.600 0.125 0.000 1.388 180 M HN 0.317 nan 8.290 nan 0.000 0.425 181 L N -0.334 120.960 121.223 0.118 0.000 2.141 181 L HA -0.181 4.159 4.340 0.000 0.000 0.209 181 L C 2.072 178.953 176.870 0.018 0.000 1.094 181 L CA 1.275 56.180 54.840 0.108 0.000 0.763 181 L CB -0.247 41.809 42.059 -0.006 0.000 0.908 181 L HN 0.401 nan 8.230 nan 0.000 0.437 182 Q N -2.242 117.541 119.800 -0.028 0.000 2.185 182 Q HA 0.222 4.562 4.340 0.000 0.000 0.234 182 Q C -0.498 175.174 176.000 -0.547 0.000 0.819 182 Q CA 0.021 55.660 55.803 -0.274 0.000 0.961 182 Q CB 1.159 29.667 28.738 -0.385 0.000 1.140 182 Q HN 0.450 nan 8.270 nan 0.000 0.492 183 H N -1.015 118.185 119.070 0.217 0.000 2.996 183 H HA 0.241 4.797 4.556 0.001 0.000 0.368 183 H C -0.103 175.106 175.328 -0.199 0.000 1.185 183 H CA -0.467 55.618 56.048 0.062 0.000 1.160 183 H CB 1.785 31.533 29.762 -0.022 0.000 1.820 183 H HN -0.060 nan 8.280 nan 0.000 0.547 184 R N 1.217 121.323 120.500 -0.658 0.000 2.119 184 R HA 0.106 4.446 4.340 0.000 0.000 0.222 184 R C -0.288 175.802 176.300 -0.351 0.000 1.088 184 R CA 0.700 56.178 56.100 -1.037 0.000 0.984 184 R CB 0.453 29.948 30.300 -1.341 0.000 0.884 184 R HN 0.237 nan 8.270 nan 0.000 0.447 185 V N 2.075 121.875 119.914 -0.189 0.000 2.444 185 V HA 0.415 4.535 4.120 0.000 0.000 0.294 185 V C -0.554 175.523 176.094 -0.028 0.000 1.022 185 V CA -0.654 61.584 62.300 -0.104 0.000 0.850 185 V CB 1.747 33.504 31.823 -0.110 0.000 0.992 185 V HN 0.096 nan 8.190 nan 0.000 0.426 186 I N 4.402 124.951 120.570 -0.034 0.000 2.647 186 I HA 0.593 4.763 4.170 0.000 0.000 0.295 186 I C -0.882 175.214 176.117 -0.036 0.000 1.078 186 I CA -0.875 60.419 61.300 -0.010 0.000 1.048 186 I CB 2.575 40.571 38.000 -0.007 0.000 1.239 186 I HN 0.269 nan 8.210 nan 0.000 0.421 187 V N 6.538 126.444 119.914 -0.014 0.000 2.444 187 V HA 0.484 4.604 4.120 0.000 0.000 0.294 187 V C -0.301 175.778 176.094 -0.025 0.000 1.022 187 V CA -0.414 61.841 62.300 -0.076 0.000 0.850 187 V CB 1.955 33.679 31.823 -0.165 0.000 0.992 187 V HN 0.444 nan 8.190 nan 0.000 0.426 188 I N 4.306 124.878 120.570 0.003 0.000 2.339 188 I HA 0.476 4.646 4.170 0.000 0.000 0.290 188 I C -0.857 175.317 176.117 0.094 0.000 0.994 188 I CA -0.186 61.173 61.300 0.099 0.000 1.191 188 I CB 1.640 39.746 38.000 0.177 0.000 1.343 188 I HN 0.510 nan 8.210 nan 0.000 0.458 189 D N 5.378 125.861 120.400 0.139 0.000 2.402 189 D HA 0.427 5.067 4.640 0.000 0.000 0.252 189 D C -0.922 175.541 176.300 0.271 0.000 1.294 189 D CA -0.142 53.964 54.000 0.176 0.000 0.948 189 D CB 1.316 42.234 40.800 0.197 0.000 1.202 189 D HN 0.545 nan 8.370 nan 0.000 0.561 190 S N 1.934 117.762 115.700 0.214 0.000 2.661 190 S HA 0.394 4.864 4.470 0.000 0.000 0.285 190 S C 0.414 175.104 174.600 0.150 0.000 1.138 190 S CA -0.781 57.507 58.200 0.147 0.000 0.855 190 S CB 1.253 64.514 63.200 0.102 0.000 1.136 190 S HN 0.145 nan 8.310 nan 0.000 0.484 191 L N 1.570 122.877 121.223 0.138 0.000 2.551 191 L HA 0.208 4.548 4.340 0.000 0.000 0.228 191 L C 2.452 179.410 176.870 0.147 0.000 1.153 191 L CA 1.145 56.078 54.840 0.156 0.000 0.851 191 L CB -1.096 41.048 42.059 0.141 0.000 0.959 191 L HN 0.958 nan 8.230 nan 0.000 0.451 192 K N -0.058 120.404 120.400 0.104 0.000 2.077 192 K HA -0.284 4.037 4.320 0.000 0.000 0.213 192 K C 1.573 178.218 176.600 0.074 0.000 1.051 192 K CA 2.211 58.537 56.287 0.065 0.000 0.929 192 K CB -0.008 32.503 32.500 0.018 0.000 0.715 192 K HN 0.300 nan 8.250 nan 0.000 0.451 193 N N 0.245 118.997 118.700 0.087 0.000 2.457 193 N HA -0.088 4.652 4.740 0.000 0.000 0.180 193 N C 1.504 177.178 175.510 0.274 0.000 1.050 193 N CA 0.997 54.117 53.050 0.116 0.000 0.906 193 N CB 0.174 38.613 38.487 -0.081 0.000 0.968 193 N HN 0.322 nan 8.380 nan 0.000 0.445 194 V N -1.292 118.824 119.914 0.336 0.000 2.548 194 V HA 0.085 4.205 4.120 0.000 0.000 0.249 194 V C 1.066 177.270 176.094 0.184 0.000 1.055 194 V CA 0.835 63.324 62.300 0.315 0.000 1.065 194 V CB -0.166 31.879 31.823 0.371 0.000 0.681 194 V HN 0.004 nan 8.190 nan 0.000 0.462 208 S N 4.192 119.850 115.700 -0.070 0.000 2.600 208 S HA 0.405 4.875 4.470 0.000 0.000 0.265 208 S C 0.966 175.526 174.600 -0.067 0.000 1.325 208 S CA -0.418 57.715 58.200 -0.111 0.000 1.002 208 S CB 1.515 64.576 63.200 -0.231 0.000 0.921 208 S HN 0.765 nan 8.310 nan 0.000 0.554 209 R N 1.073 121.540 120.500 -0.055 0.000 2.081 209 R HA -0.030 4.311 4.340 0.000 0.000 0.235 209 R C 2.561 178.904 176.300 0.072 0.000 1.131 209 R CA 1.429 57.539 56.100 0.016 0.000 0.960 209 R CB -1.148 29.148 30.300 -0.007 0.000 0.856 209 R HN 0.877 nan 8.270 nan 0.000 0.436 210 G N 0.595 109.371 108.800 -0.040 0.000 2.418 210 G HA2 -0.278 3.683 3.960 0.000 0.000 0.217 210 G HA3 -0.278 3.683 3.960 0.000 0.000 0.217 210 G C 1.536 176.459 174.900 0.039 0.000 1.158 210 G CA 0.791 45.901 45.100 0.016 0.000 0.771 210 G HN 0.416 nan 8.290 nan 0.000 0.545 211 A N 0.287 122.940 122.820 -0.278 0.000 1.933 211 A HA 0.053 4.373 4.320 0.000 0.000 0.218 211 A C 2.170 179.838 177.584 0.140 0.000 1.175 211 A CA 1.586 53.606 52.037 -0.028 0.000 0.628 211 A CB -0.521 18.403 19.000 -0.127 0.000 0.814 211 A HN 0.440 nan 8.150 nan 0.000 0.444 212 F N 1.169 121.121 119.950 0.003 0.000 2.146 212 F HA -0.142 4.385 4.527 0.000 0.000 0.298 212 F C 1.645 177.477 175.800 0.053 0.000 1.096 212 F CA 1.940 59.957 58.000 0.029 0.000 1.275 212 F CB -0.112 38.892 39.000 0.006 0.000 1.008 212 F HN 0.220 nan 8.300 nan 0.000 0.480 213 D N 0.499 120.984 120.400 0.141 0.000 2.117 213 D HA -0.167 4.473 4.640 0.000 0.000 0.197 213 D C 2.210 178.510 176.300 0.000 0.000 0.987 213 D CA 1.211 55.248 54.000 0.061 0.000 0.829 213 D CB -0.620 40.267 40.800 0.146 0.000 0.961 213 D HN 0.307 nan 8.370 nan 0.000 0.460 214 L N 0.513 121.791 121.223 0.091 0.000 1.994 214 L HA -0.132 4.208 4.340 0.000 0.000 0.208 214 L C 2.045 178.913 176.870 -0.003 0.000 1.071 214 L CA 1.302 56.187 54.840 0.075 0.000 0.745 214 L CB -0.579 41.605 42.059 0.210 0.000 0.892 214 L HN 0.013 nan 8.230 nan 0.000 0.431 215 L N -0.812 120.395 121.223 -0.028 0.000 2.012 215 L HA -0.215 4.126 4.340 0.000 0.000 0.210 215 L C 2.586 179.366 176.870 -0.151 0.000 1.073 215 L CA 1.947 56.740 54.840 -0.078 0.000 0.748 215 L CB -1.520 40.478 42.059 -0.102 0.000 0.891 215 L HN 0.337 nan 8.230 nan 0.000 0.431 216 S N -0.475 115.054 115.700 -0.284 0.000 2.402 216 S HA -0.132 4.338 4.470 0.000 0.000 0.229 216 S C 1.389 175.923 174.600 -0.111 0.000 1.021 216 S CA 1.266 59.309 58.200 -0.262 0.000 0.974 216 S CB -0.000 62.956 63.200 -0.406 0.000 0.800 216 S HN 0.484 nan 8.310 nan 0.000 0.484 217 D N 0.723 121.076 120.400 -0.078 0.000 2.369 217 D HA 0.181 4.822 4.640 0.000 0.000 0.231 217 D C 1.776 178.065 176.300 -0.018 0.000 0.967 217 D CA 0.120 54.100 54.000 -0.033 0.000 0.905 217 D CB -0.468 40.312 40.800 -0.034 0.000 1.044 217 D HN 0.240 nan 8.370 nan 0.000 0.487 218 I N 1.398 121.950 120.570 -0.031 0.000 2.194 218 I HA -0.240 3.931 4.170 0.000 0.000 0.246 218 I C 2.115 178.245 176.117 0.022 0.000 1.093 218 I CA 1.764 63.049 61.300 -0.025 0.000 1.355 218 I CB -0.156 37.821 38.000 -0.038 0.000 1.046 218 I HN 0.032 nan 8.210 nan 0.000 0.413 219 G N -0.094 108.721 108.800 0.025 0.000 2.469 219 G HA2 -0.313 3.648 3.960 0.000 0.000 0.219 219 G HA3 -0.313 3.648 3.960 0.000 0.000 0.219 219 G C 1.673 176.622 174.900 0.082 0.000 1.150 219 G CA 0.838 45.966 45.100 0.046 0.000 0.763 219 G HN 0.589 nan 8.290 nan 0.000 0.561 220 A N 0.178 123.050 122.820 0.088 0.000 1.898 220 A HA 0.232 4.552 4.320 0.000 0.000 0.214 220 A C 2.444 180.166 177.584 0.229 0.000 1.183 220 A CA 1.440 53.558 52.037 0.136 0.000 0.622 220 A CB -0.291 18.780 19.000 0.119 0.000 0.824 220 A HN 0.346 nan 8.150 nan 0.000 0.444 221 M N -0.175 119.546 119.600 0.202 0.000 2.082 221 M HA -0.248 4.232 4.480 0.000 0.000 0.258 221 M C 2.490 179.079 176.300 0.483 0.000 1.069 221 M CA 1.867 57.355 55.300 0.314 0.000 1.102 221 M CB -0.395 32.197 32.600 -0.013 0.000 1.336 221 M HN 0.492 nan 8.290 nan 0.000 0.404 222 A N -0.151 122.830 122.820 0.268 0.000 1.897 222 A HA 0.028 4.348 4.320 0.000 0.000 0.215 222 A C 2.332 180.069 177.584 0.256 0.000 1.181 222 A CA 1.696 53.882 52.037 0.249 0.000 0.620 222 A CB -0.955 18.132 19.000 0.145 0.000 0.821 222 A HN 0.503 nan 8.150 nan 0.000 0.443 223 A N -0.386 122.562 122.820 0.212 0.000 1.933 223 A HA -0.050 4.270 4.320 0.000 0.000 0.218 223 A C 2.419 180.149 177.584 0.244 0.000 1.175 223 A CA 2.033 54.181 52.037 0.185 0.000 0.628 223 A CB -0.791 18.279 19.000 0.117 0.000 0.814 223 A HN 0.452 nan 8.150 nan 0.000 0.444 224 S N -0.583 115.284 115.700 0.279 0.000 2.368 224 S HA -0.150 4.320 4.470 0.000 0.000 0.225 224 S C 2.073 176.809 174.600 0.227 0.000 1.030 224 S CA 1.581 59.944 58.200 0.272 0.000 0.999 224 S CB -0.295 63.049 63.200 0.240 0.000 0.844 224 S HN 0.633 nan 8.310 nan 0.000 0.459 225 R N 1.253 121.835 120.500 0.137 0.000 2.115 225 R HA 0.046 4.386 4.340 0.000 0.000 0.230 225 R C 1.278 177.703 176.300 0.208 0.000 1.111 225 R CA 1.303 57.388 56.100 -0.026 0.000 0.976 225 R CB -0.694 29.725 30.300 0.198 0.000 0.870 225 R HN 0.433 nan 8.270 nan 0.000 0.445 226 G N -0.650 108.400 108.800 0.416 0.000 2.142 226 G HA2 -0.262 3.698 3.960 0.000 0.000 0.225 226 G HA3 -0.262 3.698 3.960 0.000 0.000 0.225 226 G C 0.177 175.311 174.900 0.389 0.000 1.015 226 G CA 0.201 45.606 45.100 0.507 0.000 0.716 226 G HN 0.621 nan 8.290 nan 0.000 0.508 227 C N -1.220 118.267 119.300 0.312 0.000 2.401 227 C HA 0.920 5.380 4.460 0.000 0.000 0.356 227 C C 0.676 175.725 174.990 0.098 0.000 1.192 227 C CA -0.954 58.151 59.018 0.146 0.000 2.028 227 C CB 1.890 29.739 27.740 0.182 0.000 2.344 227 C HN 1.111 nan 8.230 nan 0.000 0.525 228 V N 2.098 122.024 119.914 0.019 0.000 2.495 228 V HA 0.710 4.831 4.120 0.000 0.000 0.298 228 V C -0.685 175.404 176.094 -0.007 0.000 1.031 228 V CA -0.248 62.063 62.300 0.017 0.000 0.871 228 V CB 1.824 33.647 31.823 -0.000 0.000 0.988 228 V HN 0.912 nan 8.190 nan 0.000 0.432 229 V N 8.286 128.203 119.914 0.004 0.000 2.350 229 V HA 0.483 4.603 4.120 0.000 0.000 0.285 229 V C -0.116 175.963 176.094 -0.025 0.000 1.014 229 V CA -0.341 61.953 62.300 -0.010 0.000 0.831 229 V CB 1.338 33.164 31.823 0.004 0.000 1.000 229 V HN 0.733 nan 8.190 nan 0.000 0.433 230 I N 4.812 125.345 120.570 -0.062 0.000 2.307 230 I HA 0.641 4.811 4.170 0.000 0.000 0.287 230 I C 0.566 176.642 176.117 -0.068 0.000 1.054 230 I CA -0.012 61.234 61.300 -0.089 0.000 1.218 230 I CB 1.121 39.017 38.000 -0.172 0.000 1.398 230 I HN 0.633 nan 8.210 nan 0.000 0.475 231 A N 4.527 127.331 122.820 -0.026 0.000 2.330 231 A HA 0.673 4.993 4.320 0.000 0.000 0.327 231 A C -0.090 177.501 177.584 0.011 0.000 1.155 231 A CA -0.495 51.550 52.037 0.015 0.000 0.803 231 A CB 1.467 20.503 19.000 0.059 0.000 1.208 231 A HN 0.557 nan 8.150 nan 0.000 0.477 232 S N 0.744 116.461 115.700 0.029 0.000 2.562 232 S HA 0.605 5.075 4.470 0.000 0.000 0.275 232 S C -0.863 173.776 174.600 0.065 0.000 1.281 232 S CA -0.236 57.987 58.200 0.039 0.000 1.045 232 S CB 0.465 63.696 63.200 0.051 0.000 0.962 232 S HN 1.147 nan 8.310 nan 0.000 0.503 233 L N 5.475 126.740 121.223 0.070 0.000 2.620 233 L HA 0.453 4.793 4.340 0.000 0.000 0.261 233 L C -1.340 175.576 176.870 0.078 0.000 0.978 233 L CA -0.206 54.678 54.840 0.074 0.000 0.897 233 L CB 1.429 43.531 42.059 0.071 0.000 1.207 233 L HN 0.664 nan 8.230 nan 0.000 0.425 234 N N 5.648 124.389 118.700 0.069 0.000 2.422 234 N HA 0.371 5.111 4.740 0.000 0.000 0.264 234 N C -2.382 173.157 175.510 0.049 0.000 1.063 234 N CA -1.163 51.924 53.050 0.061 0.000 0.959 234 N CB 1.265 39.782 38.487 0.050 0.000 1.087 234 N HN 0.387 nan 8.380 nan 0.000 0.483 235 P HA 0.063 nan 4.420 nan 0.000 0.266 235 P C 0.625 177.942 177.300 0.028 0.000 1.215 235 P CA 0.039 63.161 63.100 0.037 0.000 0.763 235 P CB 0.800 32.520 31.700 0.033 0.000 0.806 236 T N 0.539 115.108 114.554 0.025 0.000 3.044 236 T HA -0.004 4.346 4.350 0.000 0.000 0.250 236 T C 1.522 176.230 174.700 0.014 0.000 1.081 236 T CA 1.058 63.168 62.100 0.017 0.000 1.040 236 T CB -0.073 68.804 68.868 0.014 0.000 0.962 236 T HN 0.354 nan 8.240 nan 0.000 0.506 237 S N 0.878 116.588 115.700 0.016 0.000 2.395 237 S HA 0.166 4.636 4.470 0.000 0.000 0.225 237 S C 0.722 175.329 174.600 0.010 0.000 1.027 237 S CA 0.147 58.355 58.200 0.014 0.000 0.965 237 S CB -0.025 63.185 63.200 0.017 0.000 0.812 237 S HN 0.507 nan 8.310 nan 0.000 0.482 238 N N -0.593 118.114 118.700 0.011 0.000 2.708 238 N HA 0.356 5.096 4.740 0.000 0.000 0.257 238 N C -0.951 174.563 175.510 0.007 0.000 1.373 238 N CA -0.432 52.622 53.050 0.008 0.000 0.843 238 N CB 1.838 40.329 38.487 0.007 0.000 1.503 238 N HN -0.074 nan 8.380 nan 0.000 0.504 239 D N -0.664 119.739 120.400 0.003 0.000 2.350 239 D HA 0.105 4.745 4.640 0.000 0.000 0.213 239 D C -0.122 176.178 176.300 -0.001 0.000 1.031 239 D CA 0.866 54.867 54.000 0.001 0.000 0.861 239 D CB 0.455 41.255 40.800 -0.001 0.000 0.926 239 D HN 0.417 nan 8.370 nan 0.000 0.520 240 D N -1.345 119.056 120.400 0.001 0.000 2.818 240 D HA 0.081 4.721 4.640 0.000 0.000 0.250 240 D C 1.176 177.477 176.300 0.001 0.000 1.496 240 D CA 0.130 54.130 54.000 -0.001 0.000 1.192 240 D CB -0.516 40.284 40.800 -0.000 0.000 0.963 240 D HN 0.078 nan 8.370 nan 0.000 0.259 241 C N 0.362 119.664 119.300 0.003 0.000 2.926 241 C HA 0.284 4.744 4.460 0.000 0.000 0.272 241 C C 1.478 176.473 174.990 0.008 0.000 1.249 241 C CA -0.298 58.723 59.018 0.004 0.000 1.691 241 C CB -0.617 27.126 27.740 0.004 0.000 1.983 241 C HN 0.234 nan 8.230 nan 0.000 0.615 242 I N 1.525 122.101 120.570 0.010 0.000 3.784 242 I HA 0.003 4.173 4.170 0.000 0.000 0.314 242 I C 1.531 177.658 176.117 0.017 0.000 1.401 242 I CA 0.738 62.047 61.300 0.015 0.000 1.254 242 I CB -0.215 37.795 38.000 0.016 0.000 1.165 242 I HN 0.211 nan 8.210 nan 0.000 0.420 243 V N -1.536 118.386 119.914 0.014 0.000 3.647 243 V HA 0.218 4.338 4.120 0.000 0.000 0.279 243 V C 0.941 177.045 176.094 0.017 0.000 1.314 243 V CA 0.506 62.815 62.300 0.016 0.000 1.125 243 V CB -0.883 30.944 31.823 0.007 0.000 0.907 243 V HN 0.653 nan 8.190 nan 0.000 0.434 244 E N -0.825 119.385 120.200 0.016 0.000 2.933 244 E HA 0.249 4.599 4.350 0.000 0.000 0.175 244 E C 0.330 176.941 176.600 0.018 0.000 0.932 244 E CA -0.143 56.267 56.400 0.016 0.000 1.340 244 E CB 0.335 30.042 29.700 0.011 0.000 1.025 244 E HN 0.463 nan 8.360 nan 0.000 0.461 245 L N -0.209 121.026 121.223 0.021 0.000 2.854 245 L HA 0.212 4.552 4.340 0.000 0.000 0.249 245 L C 1.741 178.629 176.870 0.029 0.000 1.091 245 L CA 0.372 55.225 54.840 0.023 0.000 0.935 245 L CB 0.975 43.046 42.059 0.020 0.000 1.367 245 L HN 0.018 nan 8.230 nan 0.000 0.524 246 V N -0.327 119.605 119.914 0.030 0.000 3.052 246 V HA -0.059 4.061 4.120 0.000 0.000 0.254 246 V C 2.299 178.416 176.094 0.038 0.000 1.100 246 V CA 0.928 63.251 62.300 0.037 0.000 1.112 246 V CB -0.004 31.842 31.823 0.038 0.000 0.738 246 V HN 0.332 nan 8.190 nan 0.000 0.469 247 K N 0.303 120.723 120.400 0.034 0.000 2.365 247 K HA -0.123 4.197 4.320 0.000 0.000 0.199 247 K C 1.630 178.247 176.600 0.029 0.000 1.045 247 K CA 1.201 57.508 56.287 0.033 0.000 0.962 247 K CB 0.122 32.640 32.500 0.030 0.000 0.759 247 K HN 0.542 nan 8.250 nan 0.000 0.469 248 E N -0.689 119.527 120.200 0.028 0.000 2.447 248 E HA 0.030 4.380 4.350 0.000 0.000 0.195 248 E C 1.255 177.872 176.600 0.029 0.000 1.028 248 E CA 0.167 56.582 56.400 0.026 0.000 0.876 248 E CB 0.454 30.169 29.700 0.024 0.000 0.885 248 E HN 0.286 nan 8.360 nan 0.000 0.500 249 A N 0.603 123.444 122.820 0.035 0.000 2.206 249 A HA 0.011 4.331 4.320 0.000 0.000 0.211 249 A C 1.915 179.517 177.584 0.030 0.000 1.158 249 A CA 0.650 52.710 52.037 0.037 0.000 0.761 249 A CB 0.103 19.131 19.000 0.048 0.000 0.801 249 A HN 0.053 nan 8.150 nan 0.000 0.473 250 S N -0.747 114.971 115.700 0.030 0.000 2.432 250 S HA 0.048 4.518 4.470 0.000 0.000 0.203 250 S C 1.879 176.492 174.600 0.021 0.000 0.987 250 S CA 0.417 58.635 58.200 0.029 0.000 0.908 250 S CB -0.418 62.804 63.200 0.035 0.000 0.883 250 S HN 0.594 nan 8.310 nan 0.000 0.577 251 R N 1.370 121.882 120.500 0.020 0.000 2.211 251 R HA -0.097 4.243 4.340 0.000 0.000 0.240 251 R C 2.347 178.653 176.300 0.010 0.000 1.144 251 R CA 1.329 57.437 56.100 0.013 0.000 0.992 251 R CB -0.347 29.961 30.300 0.012 0.000 0.869 251 R HN 0.379 nan 8.270 nan 0.000 0.462 252 S N 0.419 116.127 115.700 0.013 0.000 2.345 252 S HA -0.061 4.409 4.470 0.000 0.000 0.220 252 S C 1.241 175.845 174.600 0.005 0.000 1.031 252 S CA 1.227 59.434 58.200 0.011 0.000 0.996 252 S CB -0.018 63.192 63.200 0.016 0.000 0.882 252 S HN 0.454 nan 8.310 nan 0.000 0.445 253 N N 1.041 119.742 118.700 0.002 0.000 2.336 253 N HA 0.238 4.978 4.740 0.000 0.000 0.189 253 N C -0.457 175.055 175.510 0.004 0.000 1.113 253 N CA 0.076 53.122 53.050 -0.006 0.000 0.858 253 N CB 0.415 38.890 38.487 -0.020 0.000 0.970 253 N HN 0.164 nan 8.380 nan 0.000 0.471 254 S N -0.490 115.215 115.700 0.009 0.000 2.541 254 S HA 0.272 4.742 4.470 0.000 0.000 0.283 254 S C 1.103 175.707 174.600 0.006 0.000 1.196 254 S CA -0.496 57.711 58.200 0.012 0.000 1.062 254 S CB 1.941 65.149 63.200 0.014 0.000 1.009 254 S HN 0.136 nan 8.310 nan 0.000 0.502 255 T N 1.855 116.416 114.554 0.010 0.000 2.978 255 T HA 0.122 4.473 4.350 0.000 0.000 0.262 255 T C 0.481 175.174 174.700 -0.011 0.000 1.063 255 T CA 0.559 62.658 62.100 -0.000 0.000 1.140 255 T CB 0.151 69.029 68.868 0.018 0.000 0.886 255 T HN 0.455 nan 8.240 nan 0.000 0.470 256 S N -0.096 115.609 115.700 0.008 0.000 2.569 256 S HA 0.709 5.179 4.470 0.000 0.000 0.280 256 S C -1.362 173.247 174.600 0.014 0.000 1.111 256 S CA -0.757 57.448 58.200 0.010 0.000 0.887 256 S CB 2.105 65.332 63.200 0.046 0.000 1.095 256 S HN 0.180 nan 8.310 nan 0.000 0.476 257 L N 2.136 123.365 121.223 0.009 0.000 2.386 257 L HA 0.703 5.043 4.340 0.000 0.000 0.271 257 L C -1.451 175.434 176.870 0.025 0.000 0.993 257 L CA -0.739 54.114 54.840 0.020 0.000 0.819 257 L CB 1.895 43.965 42.059 0.018 0.000 1.294 257 L HN 0.404 nan 8.230 nan 0.000 0.414 258 V N 5.183 125.127 119.914 0.050 0.000 2.380 258 V HA 0.446 4.566 4.120 0.000 0.000 0.286 258 V C -0.176 176.049 176.094 0.219 0.000 1.015 258 V CA -0.472 61.881 62.300 0.088 0.000 0.834 258 V CB 1.516 33.341 31.823 0.004 0.000 1.009 258 V HN 0.560 nan 8.190 nan 0.000 0.428 259 I N 2.210 122.929 120.570 0.249 0.000 2.646 259 I HA 0.838 5.009 4.170 0.000 0.000 0.299 259 I C 0.402 176.631 176.117 0.187 0.000 1.036 259 I CA -0.469 60.975 61.300 0.241 0.000 1.074 259 I CB 2.459 40.513 38.000 0.090 0.000 1.258 259 I HN 0.557 nan 8.210 nan 0.000 0.430 260 S N 3.255 118.886 115.700 -0.114 0.000 2.603 260 S HA 0.544 5.014 4.470 0.000 0.000 0.268 260 S C 0.330 174.720 174.600 -0.350 0.000 1.317 260 S CA -0.021 57.765 58.200 -0.690 0.000 1.012 260 S CB 1.184 63.733 63.200 -1.085 0.000 0.926 260 S HN 0.906 nan 8.310 nan 0.000 0.539 261 T N -1.578 112.753 114.554 -0.371 0.000 2.804 261 T HA 0.447 4.798 4.350 0.000 0.000 0.272 261 T C 0.199 174.791 174.700 -0.180 0.000 0.986 261 T CA -0.668 61.311 62.100 -0.203 0.000 0.999 261 T CB 0.324 69.106 68.868 -0.143 0.000 1.307 261 T HN 0.389 nan 8.240 nan 0.000 0.586 262 D N 0.300 120.632 120.400 -0.113 0.000 2.117 262 D HA -0.008 4.632 4.640 0.000 0.000 0.197 262 D C 0.825 177.072 176.300 -0.089 0.000 0.987 262 D CA 0.912 54.861 54.000 -0.086 0.000 0.829 262 D CB -0.613 40.154 40.800 -0.055 0.000 0.961 262 D HN 0.347 nan 8.370 nan 0.000 0.460 263 V N 2.779 122.640 119.914 -0.089 0.000 2.508 263 V HA 0.005 4.125 4.120 0.000 0.000 0.281 263 V C 0.021 176.057 176.094 -0.098 0.000 1.041 263 V CA -0.559 61.700 62.300 -0.068 0.000 1.016 263 V CB 0.870 32.668 31.823 -0.042 0.000 0.984 263 V HN -0.016 nan 8.190 nan 0.000 0.478 264 D N 4.181 124.545 120.400 -0.061 0.000 2.531 264 D HA 0.327 4.967 4.640 0.000 0.000 0.239 264 D C 1.217 177.500 176.300 -0.028 0.000 1.144 264 D CA 1.819 55.792 54.000 -0.046 0.000 0.869 264 D CB 0.742 41.546 40.800 0.007 0.000 1.160 264 D HN 0.962 nan 8.370 nan 0.000 0.484 265 G N 2.398 111.170 108.800 -0.046 0.000 2.195 265 G HA2 -0.298 3.662 3.960 0.000 0.000 0.246 265 G HA3 -0.298 3.662 3.960 0.000 0.000 0.246 265 G C 0.378 175.288 174.900 0.018 0.000 0.984 265 G CA 0.210 45.328 45.100 0.031 0.000 0.633 265 G HN 0.575 nan 8.290 nan 0.000 0.525 266 E N -0.362 119.750 120.200 -0.147 0.000 2.191 266 E HA 0.569 4.919 4.350 0.000 0.000 0.278 266 E C -0.740 175.686 176.600 -0.291 0.000 0.972 266 E CA -1.031 55.316 56.400 -0.089 0.000 0.804 266 E CB 0.743 30.406 29.700 -0.060 0.000 1.110 266 E HN 0.289 nan 8.360 nan 0.000 0.394 267 W N 1.815 123.096 121.300 -0.033 0.000 2.950 267 W HA 0.326 4.986 4.660 0.000 0.000 0.340 267 W C -0.603 175.875 176.519 -0.070 0.000 1.139 267 W CA -0.672 56.646 57.345 -0.045 0.000 1.188 267 W CB 1.592 31.023 29.460 -0.048 0.000 1.426 267 W HN 0.398 nan 8.180 nan 0.000 0.531 268 Q N 1.369 121.258 119.800 0.147 0.000 2.331 268 Q HA 0.648 4.989 4.340 0.000 0.000 0.267 268 Q C -1.531 174.447 176.000 -0.036 0.000 1.006 268 Q CA -0.534 55.274 55.803 0.008 0.000 0.818 268 Q CB 1.768 30.501 28.738 -0.008 0.000 1.276 268 Q HN 0.400 nan 8.270 nan 0.000 0.450 269 V N 5.482 125.265 119.914 -0.219 0.000 2.370 269 V HA 0.380 4.501 4.120 0.000 0.000 0.279 269 V C -0.740 175.244 176.094 -0.183 0.000 1.029 269 V CA -0.654 61.500 62.300 -0.243 0.000 0.870 269 V CB 1.153 32.681 31.823 -0.493 0.000 0.984 269 V HN 0.671 nan 8.190 nan 0.000 0.451 270 L N 4.880 126.054 121.223 -0.081 0.000 2.316 270 L HA 0.543 4.884 4.340 0.000 0.000 0.280 270 L C 0.262 177.100 176.870 -0.054 0.000 1.006 270 L CA 0.171 54.976 54.840 -0.058 0.000 0.836 270 L CB 1.764 43.803 42.059 -0.033 0.000 1.221 270 L HN 0.588 nan 8.230 nan 0.000 0.418 271 T N 2.575 117.082 114.554 -0.078 0.000 2.770 271 T HA 0.444 4.795 4.350 0.000 0.000 0.283 271 T C 0.169 174.754 174.700 -0.192 0.000 0.988 271 T CA -0.708 61.318 62.100 -0.123 0.000 0.957 271 T CB 0.829 69.602 68.868 -0.158 0.000 0.930 271 T HN 0.342 nan 8.240 nan 0.000 0.443 272 R N 2.122 122.522 120.500 -0.167 0.000 2.288 272 R HA 0.226 4.566 4.340 0.000 0.000 0.330 272 R C 1.475 177.580 176.300 -0.325 0.000 1.069 272 R CA -0.184 55.805 56.100 -0.185 0.000 0.941 272 R CB 0.222 30.460 30.300 -0.104 0.000 0.998 272 R HN 0.763 nan 8.270 nan 0.000 0.452 273 T N -0.783 113.506 114.554 -0.442 0.000 3.129 273 T HA 0.254 4.605 4.350 0.000 0.000 0.251 273 T C 0.855 175.327 174.700 -0.380 0.000 1.117 273 T CA 0.182 61.835 62.100 -0.746 0.000 1.034 273 T CB 0.465 68.768 68.868 -0.942 0.000 0.968 273 T HN 0.708 nan 8.240 nan 0.000 0.526 274 G N 0.634 109.309 108.800 -0.209 0.000 2.352 274 G HA2 0.239 4.200 3.960 0.000 0.000 0.302 274 G HA3 0.239 4.200 3.960 0.000 0.000 0.302 274 G C -1.665 173.197 174.900 -0.063 0.000 1.370 274 G CA -0.930 44.102 45.100 -0.113 0.000 0.918 274 G HN 0.349 nan 8.290 nan 0.000 0.610 275 E N 0.092 120.268 120.200 -0.039 0.000 2.415 275 E HA 0.396 4.746 4.350 0.000 0.000 0.260 275 E C 1.429 178.035 176.600 0.010 0.000 1.016 275 E CA 1.030 57.426 56.400 -0.007 0.000 0.924 275 E CB -0.089 29.615 29.700 0.006 0.000 0.961 275 E HN 2.269 nan 8.360 nan 0.000 0.459 276 G N 4.049 112.864 108.800 0.025 0.000 2.175 276 G HA2 -0.289 3.672 3.960 0.000 0.000 0.265 276 G HA3 -0.289 3.672 3.960 0.000 0.000 0.265 276 G C 0.211 175.133 174.900 0.037 0.000 0.979 276 G CA 0.646 45.773 45.100 0.046 0.000 0.663 276 G HN 0.465 nan 8.290 nan 0.000 0.533 277 L N -0.704 120.528 121.223 0.015 0.000 2.416 277 L HA 0.488 4.828 4.340 0.000 0.000 0.263 277 L C 1.173 178.048 176.870 0.007 0.000 1.065 277 L CA -1.021 53.838 54.840 0.031 0.000 0.798 277 L CB 0.575 42.651 42.059 0.027 0.000 1.267 277 L HN 0.142 nan 8.230 nan 0.000 0.467 278 Q N 0.272 120.091 119.800 0.032 0.000 2.392 278 Q HA 0.162 4.502 4.340 0.000 0.000 0.262 278 Q C -0.763 175.207 176.000 -0.049 0.000 1.003 278 Q CA 0.016 55.825 55.803 0.011 0.000 0.888 278 Q CB 0.818 29.586 28.738 0.051 0.000 1.260 278 Q HN 0.349 nan 8.270 nan 0.000 0.435 279 R N 2.107 122.580 120.500 -0.045 0.000 2.221 279 R HA 0.335 4.676 4.340 0.000 0.000 0.327 279 R C -0.588 175.681 176.300 -0.052 0.000 1.033 279 R CA -0.263 55.792 56.100 -0.074 0.000 0.887 279 R CB 0.545 30.814 30.300 -0.052 0.000 1.057 279 R HN 0.419 nan 8.270 nan 0.000 0.455 280 L N 1.406 122.581 121.223 -0.080 0.000 2.379 280 L HA 0.472 4.812 4.340 0.000 0.000 0.269 280 L C 0.559 177.429 176.870 -0.000 0.000 1.084 280 L CA -0.455 54.376 54.840 -0.014 0.000 0.802 280 L CB 1.734 43.798 42.059 0.008 0.000 1.175 280 L HN 0.535 nan 8.230 nan 0.000 0.448 281 T N 1.274 115.850 114.554 0.037 0.000 2.916 281 T HA 0.551 4.901 4.350 0.000 0.000 0.298 281 T C -1.111 173.627 174.700 0.064 0.000 1.031 281 T CA -0.499 61.605 62.100 0.007 0.000 0.993 281 T CB 0.805 69.667 68.868 -0.010 0.000 1.045 281 T HN 0.840 nan 8.240 nan 0.000 0.454 282 H N 0.820 119.830 119.070 -0.100 0.000 3.017 282 H HA 0.639 5.195 4.556 0.000 0.000 0.346 282 H C -1.200 174.065 175.328 -0.104 0.000 1.286 282 H CA -0.778 55.181 56.048 -0.148 0.000 1.120 282 H CB 1.256 30.746 29.762 -0.454 0.000 1.860 282 H HN 0.720 nan 8.280 nan 0.000 0.542 283 T N 0.310 114.859 114.554 -0.008 0.000 2.925 283 T HA 0.561 4.911 4.350 0.000 0.000 0.285 283 T C -0.561 174.203 174.700 0.106 0.000 1.021 283 T CA -0.914 61.188 62.100 0.004 0.000 1.042 283 T CB 1.496 70.394 68.868 0.049 0.000 1.037 283 T HN 0.238 nan 8.240 nan 0.000 0.481 284 L N 2.633 123.928 121.223 0.121 0.000 2.341 284 L HA 0.486 4.827 4.340 0.000 0.000 0.278 284 L C -0.214 176.755 176.870 0.166 0.000 1.005 284 L CA -0.450 54.495 54.840 0.175 0.000 0.818 284 L CB 1.853 44.013 42.059 0.169 0.000 1.259 284 L HN 0.690 nan 8.230 nan 0.000 0.418 285 Q N 2.245 122.120 119.800 0.125 0.000 2.293 285 Q HA 0.723 5.063 4.340 0.000 0.000 0.261 285 Q C -0.170 175.713 176.000 -0.195 0.000 0.960 285 Q CA -0.417 55.428 55.803 0.071 0.000 0.882 285 Q CB 2.106 30.960 28.738 0.193 0.000 1.275 285 Q HN 0.738 nan 8.270 nan 0.000 0.445 286 T N -1.769 112.659 114.554 -0.209 0.000 2.896 286 T HA 0.855 5.205 4.350 0.000 0.000 0.297 286 T C -0.409 174.122 174.700 -0.281 0.000 1.108 286 T CA -0.743 61.123 62.100 -0.391 0.000 1.004 286 T CB 1.789 70.558 68.868 -0.165 0.000 1.159 286 T HN 0.571 nan 8.240 nan 0.000 0.499 287 S N 0.231 115.769 115.700 -0.269 0.000 2.570 287 S HA 0.664 5.134 4.470 0.000 0.000 0.270 287 S C -1.810 172.719 174.600 -0.118 0.000 1.149 287 S CA -1.055 57.112 58.200 -0.054 0.000 0.837 287 S CB 0.728 64.042 63.200 0.190 0.000 1.124 287 S HN 0.728 nan 8.310 nan 0.000 0.465 288 Y N 0.669 121.013 120.300 0.074 0.000 2.334 288 Y HA 0.665 5.215 4.550 0.000 0.000 0.328 288 Y C 1.272 177.201 175.900 0.048 0.000 1.130 288 Y CA 0.515 58.649 58.100 0.055 0.000 1.163 288 Y CB 1.480 39.968 38.460 0.047 0.000 1.207 288 Y HN 1.089 nan 8.280 nan 0.000 0.471 289 G N 1.224 110.142 108.800 0.196 0.000 2.773 289 G HA2 0.305 4.265 3.960 0.000 0.000 0.186 289 G HA3 0.305 4.265 3.960 0.000 0.000 0.186 289 G C -0.779 174.163 174.900 0.071 0.000 1.411 289 G CA -0.740 44.426 45.100 0.111 0.000 1.054 289 G HN 0.651 nan 8.290 nan 0.000 0.579 290 E N -0.802 119.392 120.200 -0.011 0.000 2.319 290 E HA 0.217 4.567 4.350 0.000 0.000 0.268 290 E C -0.608 175.916 176.600 -0.126 0.000 1.050 290 E CA -0.541 55.760 56.400 -0.164 0.000 0.878 290 E CB 0.317 29.831 29.700 -0.311 0.000 1.066 290 E HN 0.590 nan 8.360 nan 0.000 0.406 291 H N 1.926 121.017 119.070 0.035 0.000 2.692 291 H HA -0.160 4.396 4.556 0.000 0.000 0.316 291 H C -0.035 175.320 175.328 0.045 0.000 1.176 291 H CA 0.713 56.775 56.048 0.024 0.000 1.142 291 H CB -2.198 27.574 29.762 0.017 0.000 1.475 291 H HN 0.697 nan 8.280 nan 0.000 0.423 292 S N -2.578 113.195 115.700 0.122 0.000 3.319 292 S HA -0.193 4.277 4.470 0.000 0.000 0.319 292 S C 0.885 175.681 174.600 0.327 0.000 1.236 292 S CA 0.781 59.090 58.200 0.181 0.000 0.964 292 S CB -0.969 62.271 63.200 0.067 0.000 1.040 292 S HN 0.415 nan 8.310 nan 0.000 0.620 293 V N 1.931 121.979 119.914 0.223 0.000 2.446 293 V HA 0.227 4.347 4.120 0.000 0.000 0.276 293 V C 0.384 176.552 176.094 0.123 0.000 1.030 293 V CA -0.077 62.314 62.300 0.152 0.000 1.033 293 V CB 0.812 32.699 31.823 0.107 0.000 0.993 293 V HN 0.424 nan 8.190 nan 0.000 0.477 294 L N 6.000 127.233 121.223 0.017 0.000 2.350 294 L HA 0.540 4.880 4.340 0.000 0.000 0.275 294 L C 0.389 177.190 176.870 -0.115 0.000 1.099 294 L CA 0.863 55.591 54.840 -0.187 0.000 0.808 294 L CB 1.663 43.503 42.059 -0.364 0.000 1.149 294 L HN 0.689 nan 8.230 nan 0.000 0.442 295 T N 5.565 120.048 114.554 -0.118 0.000 2.824 295 T HA 0.542 4.892 4.350 0.000 0.000 0.282 295 T C -0.216 174.404 174.700 -0.133 0.000 0.993 295 T CA -0.263 61.809 62.100 -0.046 0.000 0.967 295 T CB 0.892 69.803 68.868 0.071 0.000 0.960 295 T HN 0.387 nan 8.240 nan 0.000 0.441 296 I N 3.326 123.869 120.570 -0.045 0.000 2.371 296 I HA 0.251 4.421 4.170 0.000 0.000 0.290 296 I C 0.623 176.812 176.117 0.119 0.000 1.028 296 I CA -0.617 60.672 61.300 -0.018 0.000 1.345 296 I CB 0.568 38.643 38.000 0.124 0.000 1.407 296 I HN 0.634 nan 8.210 nan 0.000 0.501 297 H N 3.972 123.114 119.070 0.121 0.000 2.615 297 H HA 0.251 4.807 4.556 0.000 0.000 0.363 297 H C 0.371 175.724 175.328 0.042 0.000 1.148 297 H CA -0.607 55.487 56.048 0.077 0.000 1.401 297 H CB 1.030 30.829 29.762 0.061 0.000 1.461 297 H HN 0.578 nan 8.280 nan 0.000 0.588 298 T N 0.448 115.065 114.554 0.105 0.000 3.564 298 T HA 0.034 4.385 4.350 0.000 0.000 0.266 298 T C 1.544 176.229 174.700 -0.025 0.000 1.106 298 T CA -0.067 61.993 62.100 -0.065 0.000 1.134 298 T CB -0.038 68.736 68.868 -0.157 0.000 2.476 298 T HN 0.669 nan 8.240 nan 0.000 0.471 299 S N 1.050 116.710 115.700 -0.066 0.000 1.978 299 S HA -0.199 4.272 4.470 0.000 0.000 0.533 299 S C 0.725 175.315 174.600 -0.017 0.000 0.920 299 S CA 2.582 60.752 58.200 -0.049 0.000 3.354 299 S CB -1.316 61.861 63.200 -0.039 0.000 2.336 299 S HN 1.197 nan 8.310 nan 0.000 0.579 300 K N 0.000 120.406 120.400 0.010 0.000 2.780 300 K HA 0.000 4.320 4.320 0.000 0.000 0.191 300 K CA 0.000 nan 56.287 nan 0.000 0.838 300 K CB 0.000 nan 32.500 nan 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543