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 3pkp_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTRKGIILAG GSGTRLYPVT MAVSKQLLPI YDKPMIYYPL STLMLAGIRD DATA SEQUENCE ILIISTPQDT PRFQQLLGDG SQWGLNLQYK VSPSPDGLAQ AFIIGEEFIG DATA SEQUENCE HDDCALVLGD NIFYGHDLPK LMEAAVNKES GATVFAYHVN DPERYGVVEF DATA SEQUENCE DQKGTAVSLE EKPLQPKSNY AVTGLYFYDN SVVEMAKNLK PSARGELEIT DATA SEQUENCE DINRIYMEQG RLSVAMMGRG YAWLDTGTHQ SLIEASNFIA TIEERQGLKV DATA SEQUENCE SCPEEIAFRK NFINAQQVIE LAGPLSKNDY GKYLLKMVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.599 176.600 -0.001 0.000 0.988 2 K CA 0.000 56.290 56.287 0.005 0.000 0.838 2 K CB 0.000 32.508 32.500 0.014 0.000 1.064 3 T N -0.777 113.771 114.554 -0.010 0.000 2.909 3 T HA 0.541 4.890 4.350 -0.002 0.000 0.299 3 T C -0.691 174.001 174.700 -0.014 0.000 1.073 3 T CA -1.242 60.846 62.100 -0.019 0.000 0.999 3 T CB 1.328 70.171 68.868 -0.042 0.000 1.098 3 T HN 0.589 nan 8.240 nan 0.000 0.477 4 R N 1.870 122.372 120.500 0.004 0.000 2.267 4 R HA 0.500 4.839 4.340 -0.002 0.000 0.319 4 R C -0.149 176.166 176.300 0.026 0.000 1.067 4 R CA -0.546 55.574 56.100 0.034 0.000 0.936 4 R CB 0.749 31.085 30.300 0.060 0.000 1.006 4 R HN 0.534 nan 8.270 nan 0.000 0.452 5 K N 0.949 121.370 120.400 0.034 0.000 2.328 5 K HA 0.608 4.927 4.320 -0.002 0.000 0.246 5 K C -0.286 176.398 176.600 0.139 0.000 0.955 5 K CA -0.860 55.469 56.287 0.071 0.000 0.817 5 K CB 2.547 34.975 32.500 -0.119 0.000 1.208 5 K HN 0.717 nan 8.250 nan 0.000 0.432 6 G N 1.129 110.066 108.800 0.228 0.000 2.660 6 G HA2 0.711 4.670 3.960 -0.002 0.000 0.294 6 G HA3 0.711 4.670 3.960 -0.002 0.000 0.294 6 G C -1.330 173.628 174.900 0.097 0.000 1.369 6 G CA -0.620 44.545 45.100 0.109 0.000 0.912 6 G HN 0.443 nan 8.290 nan 0.000 0.479 7 I N 0.826 121.388 120.570 -0.012 0.000 2.533 7 I HA 0.388 4.557 4.170 -0.002 0.000 0.290 7 I C -0.656 175.378 176.117 -0.137 0.000 1.056 7 I CA -0.689 60.528 61.300 -0.139 0.000 1.057 7 I CB 2.366 40.268 38.000 -0.163 0.000 1.240 7 I HN 0.202 nan 8.210 nan 0.000 0.423 8 I N 6.735 127.200 120.570 -0.175 0.000 2.339 8 I HA 0.328 4.497 4.170 -0.002 0.000 0.290 8 I C -0.379 175.644 176.117 -0.158 0.000 0.994 8 I CA -0.638 60.584 61.300 -0.130 0.000 1.191 8 I CB 1.374 39.300 38.000 -0.122 0.000 1.343 8 I HN 0.307 nan 8.210 nan 0.000 0.458 9 L N 6.598 127.756 121.223 -0.108 0.000 2.295 9 L HA 0.374 4.714 4.340 -0.002 0.000 0.288 9 L C 0.760 177.579 176.870 -0.085 0.000 1.079 9 L CA 0.006 54.783 54.840 -0.104 0.000 0.830 9 L CB 0.836 42.851 42.059 -0.074 0.000 1.200 9 L HN 0.766 nan 8.230 nan 0.000 0.438 10 A N 2.840 125.576 122.820 -0.140 0.000 2.643 10 A HA 0.591 4.910 4.320 -0.002 0.000 0.295 10 A C 0.586 178.126 177.584 -0.073 0.000 1.065 10 A CA 0.082 52.016 52.037 -0.172 0.000 0.986 10 A CB 0.278 18.992 19.000 -0.475 0.000 1.212 10 A HN 0.729 nan 8.150 nan 0.000 0.516 11 G N -0.824 107.969 108.800 -0.011 0.000 3.194 11 G HA2 0.712 4.671 3.960 -0.002 0.000 0.160 11 G HA3 0.712 4.671 3.960 -0.002 0.000 0.160 11 G C 0.639 175.571 174.900 0.054 0.000 1.267 11 G CA -0.197 44.933 45.100 0.050 0.000 0.962 11 G HN 1.751 nan 8.290 nan 0.000 0.612 12 G N -1.838 106.986 108.800 0.041 0.000 2.757 12 G HA2 0.075 4.034 3.960 -0.002 0.000 0.638 12 G HA3 0.075 4.034 3.960 -0.002 0.000 0.638 12 G C 0.611 175.534 174.900 0.039 0.000 1.344 12 G CA 0.446 45.563 45.100 0.029 0.000 0.855 12 G HN 1.216 nan 8.290 nan 0.000 0.537 13 S N -0.308 115.399 115.700 0.012 0.000 2.506 13 S HA 0.394 4.863 4.470 -0.002 0.000 0.219 13 S C 2.066 176.636 174.600 -0.049 0.000 1.031 13 S CA 1.503 59.714 58.200 0.018 0.000 0.911 13 S CB 0.226 63.435 63.200 0.014 0.000 0.812 13 S HN 2.618 nan 8.310 nan 0.000 0.497 14 G N 2.440 111.179 108.800 -0.102 0.000 2.258 14 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.274 14 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.274 14 G C 0.963 175.614 174.900 -0.414 0.000 1.021 14 G CA 1.186 46.187 45.100 -0.164 0.000 0.798 14 G HN 0.667 nan 8.290 nan 0.000 0.507 15 T N -2.115 112.081 114.554 -0.596 0.000 2.760 15 T HA -0.198 4.151 4.350 -0.002 0.000 0.269 15 T C 2.099 176.388 174.700 -0.684 0.000 1.047 15 T CA 1.750 63.197 62.100 -1.089 0.000 1.139 15 T CB -0.262 68.269 68.868 -0.562 0.000 0.855 15 T HN 0.569 nan 8.240 nan 0.000 0.471 16 R N 0.198 120.468 120.500 -0.384 0.000 2.189 16 R HA 0.243 4.582 4.340 -0.002 0.000 0.223 16 R C 2.099 178.190 176.300 -0.347 0.000 1.092 16 R CA 0.829 56.764 56.100 -0.275 0.000 0.989 16 R CB -0.297 29.871 30.300 -0.219 0.000 0.876 16 R HN 0.432 nan 8.270 nan 0.000 0.457 17 L N -0.128 120.879 121.223 -0.360 0.000 2.607 17 L HA 0.119 4.458 4.340 -0.002 0.000 0.228 17 L C -0.146 176.771 176.870 0.078 0.000 1.123 17 L CA -0.483 54.149 54.840 -0.346 0.000 0.890 17 L CB 0.109 42.048 42.059 -0.200 0.000 1.103 17 L HN 0.044 nan 8.230 nan 0.000 0.468 18 Y N 1.722 122.043 120.300 0.034 0.000 2.904 18 Y HA -0.036 4.513 4.550 -0.001 0.000 0.336 18 Y C -1.077 174.934 175.900 0.185 0.000 1.263 18 Y CA -2.159 55.995 58.100 0.089 0.000 1.547 18 Y CB -0.336 38.155 38.460 0.051 0.000 1.272 18 Y HN 0.049 nan 8.280 nan 0.000 0.596 19 P HA -0.010 nan 4.420 nan 0.000 0.261 19 P C 1.098 178.495 177.300 0.160 0.000 1.268 19 P CA 0.607 63.806 63.100 0.165 0.000 0.833 19 P CB 0.096 31.824 31.700 0.046 0.000 1.231 20 V N -1.037 119.006 119.914 0.215 0.000 3.078 20 V HA -0.050 4.070 4.120 -0.002 0.000 0.265 20 V C 1.510 177.692 176.094 0.147 0.000 1.122 20 V CA 2.169 64.561 62.300 0.153 0.000 1.141 20 V CB -2.040 29.877 31.823 0.155 0.000 0.735 20 V HN 0.197 nan 8.190 nan 0.000 0.498 21 T N -4.010 110.681 114.554 0.229 0.000 3.134 21 T HA 0.340 4.689 4.350 -0.002 0.000 0.260 21 T C 1.405 176.256 174.700 0.251 0.000 1.027 21 T CA 0.253 62.481 62.100 0.213 0.000 0.913 21 T CB 0.129 69.107 68.868 0.183 0.000 1.046 21 T HN 0.371 nan 8.240 nan 0.000 0.553 22 M N 1.132 120.821 119.600 0.149 0.000 2.159 22 M HA 0.122 4.601 4.480 -0.002 0.000 0.263 22 M C 2.235 178.534 176.300 -0.002 0.000 1.063 22 M CA 1.776 57.057 55.300 -0.032 0.000 1.110 22 M CB -0.087 32.397 32.600 -0.193 0.000 1.374 22 M HN 0.508 nan 8.290 nan 0.000 0.411 23 A N -0.836 121.991 122.820 0.011 0.000 2.545 23 A HA 0.433 4.752 4.320 -0.002 0.000 0.263 23 A C 0.021 177.606 177.584 0.003 0.000 1.202 23 A CA -0.256 51.782 52.037 0.001 0.000 0.959 23 A CB 0.649 19.640 19.000 -0.016 0.000 1.124 23 A HN 0.159 nan 8.150 nan 0.000 0.543 24 V N 0.575 120.503 119.914 0.022 0.000 2.525 24 V HA 0.392 4.511 4.120 -0.002 0.000 0.299 24 V C 0.456 176.570 176.094 0.033 0.000 1.034 24 V CA -0.763 61.540 62.300 0.006 0.000 0.863 24 V CB 1.534 33.360 31.823 0.005 0.000 0.999 24 V HN 0.336 nan 8.190 nan 0.000 0.423 25 S N 3.293 119.002 115.700 0.013 0.000 2.558 25 S HA -0.001 4.468 4.470 -0.002 0.000 0.293 25 S C 1.404 176.062 174.600 0.097 0.000 1.292 25 S CA 0.394 58.641 58.200 0.078 0.000 1.063 25 S CB 0.419 63.688 63.200 0.115 0.000 0.831 25 S HN 0.894 nan 8.310 nan 0.000 0.499 26 K N 3.131 123.599 120.400 0.112 0.000 2.074 26 K HA -0.193 4.126 4.320 -0.002 0.000 0.209 26 K C 1.553 178.230 176.600 0.129 0.000 1.048 26 K CA 1.940 58.281 56.287 0.089 0.000 0.926 26 K CB -0.193 32.339 32.500 0.053 0.000 0.713 26 K HN 0.648 nan 8.250 nan 0.000 0.444 27 Q N 0.138 120.074 119.800 0.226 0.000 2.515 27 Q HA 0.095 4.435 4.340 -0.002 0.000 0.212 27 Q C 1.035 177.242 176.000 0.345 0.000 0.970 27 Q CA 0.529 56.519 55.803 0.313 0.000 0.941 27 Q CB 0.302 29.271 28.738 0.385 0.000 0.998 27 Q HN 0.366 nan 8.270 nan 0.000 0.518 28 L N -0.841 120.483 121.223 0.169 0.000 2.731 28 L HA 0.240 4.579 4.340 -0.002 0.000 0.240 28 L C -0.082 176.803 176.870 0.024 0.000 1.120 28 L CA -0.225 54.636 54.840 0.035 0.000 0.913 28 L CB 0.396 42.350 42.059 -0.175 0.000 1.213 28 L HN 0.139 nan 8.230 nan 0.000 0.515 29 L N 2.285 123.539 121.223 0.052 0.000 2.461 29 L HA 0.149 4.488 4.340 -0.002 0.000 0.272 29 L C -1.972 174.925 176.870 0.044 0.000 1.197 29 L CA -1.513 53.350 54.840 0.038 0.000 0.836 29 L CB 0.017 42.103 42.059 0.045 0.000 1.105 29 L HN -0.161 nan 8.230 nan 0.000 0.477 30 P HA 0.180 nan 4.420 nan 0.000 0.286 30 P C -0.917 176.421 177.300 0.064 0.000 1.269 30 P CA -0.271 62.852 63.100 0.038 0.000 0.787 30 P CB 1.151 32.855 31.700 0.007 0.000 0.920 31 I N 5.819 126.455 120.570 0.111 0.000 2.307 31 I HA 0.108 4.277 4.170 -0.002 0.000 0.287 31 I C 1.176 177.435 176.117 0.237 0.000 1.054 31 I CA -0.336 61.009 61.300 0.074 0.000 1.218 31 I CB -0.952 36.928 38.000 -0.199 0.000 1.398 31 I HN 0.538 nan 8.210 nan 0.000 0.475 32 Y N 6.018 126.339 120.300 0.035 0.000 2.819 32 Y HA -0.442 4.107 4.550 -0.002 0.000 0.471 32 Y C 1.097 177.033 175.900 0.060 0.000 1.144 32 Y CA 2.184 60.308 58.100 0.041 0.000 2.720 32 Y CB -0.843 37.639 38.460 0.036 0.000 1.169 32 Y HN 0.721 nan 8.280 nan 0.000 0.619 33 D N 1.661 121.843 120.400 -0.362 0.000 2.402 33 D HA 0.237 4.876 4.640 -0.002 0.000 0.216 33 D C -0.403 175.855 176.300 -0.070 0.000 1.128 33 D CA 0.180 53.962 54.000 -0.364 0.000 0.833 33 D CB -0.034 40.439 40.800 -0.544 0.000 0.971 33 D HN 0.501 nan 8.370 nan 0.000 0.503 34 K N 0.492 120.898 120.400 0.010 0.000 2.426 34 K HA 0.509 4.828 4.320 -0.002 0.000 0.251 34 K C -2.957 173.586 176.600 -0.095 0.000 0.941 34 K CA -2.247 53.952 56.287 -0.146 0.000 0.808 34 K CB 2.175 34.606 32.500 -0.116 0.000 1.265 34 K HN -0.211 nan 8.250 nan 0.000 0.432 35 P HA -0.032 nan 4.420 nan 0.000 0.266 35 P C 0.560 177.969 177.300 0.182 0.000 1.195 35 P CA 0.012 63.070 63.100 -0.071 0.000 0.768 35 P CB 0.506 32.143 31.700 -0.105 0.000 0.838 36 M N 3.832 123.577 119.600 0.242 0.000 2.116 36 M HA -0.232 4.247 4.480 -0.002 0.000 0.255 36 M C 1.626 178.204 176.300 0.462 0.000 1.075 36 M CA 2.029 57.524 55.300 0.325 0.000 1.087 36 M CB -0.493 32.215 32.600 0.181 0.000 1.340 36 M HN 0.322 nan 8.290 nan 0.000 0.402 37 I N -0.297 120.520 120.570 0.412 0.000 2.700 37 I HA -0.296 3.873 4.170 -0.002 0.000 0.261 37 I C 1.401 177.788 176.117 0.449 0.000 1.219 37 I CA 0.928 62.470 61.300 0.403 0.000 1.463 37 I CB -0.187 38.060 38.000 0.413 0.000 1.092 37 I HN 0.333 nan 8.210 nan 0.000 0.452 38 Y N 0.260 120.688 120.300 0.213 0.000 2.256 38 Y HA -0.265 4.285 4.550 -0.001 0.000 0.288 38 Y C 2.112 177.980 175.900 -0.053 0.000 1.155 38 Y CA 1.377 59.495 58.100 0.030 0.000 1.203 38 Y CB -1.068 37.317 38.460 -0.125 0.000 0.980 38 Y HN 0.257 nan 8.280 nan 0.000 0.530 39 Y N -0.156 120.313 120.300 0.283 0.000 2.130 39 Y HA -0.113 4.436 4.550 -0.002 0.000 0.287 39 Y C -0.027 175.997 175.900 0.206 0.000 1.124 39 Y CA 1.189 59.420 58.100 0.218 0.000 1.118 39 Y CB -2.112 36.464 38.460 0.193 0.000 0.994 39 Y HN 0.042 nan 8.280 nan 0.000 0.497 40 P HA -0.163 nan 4.420 nan 0.000 0.218 40 P C 1.774 179.173 177.300 0.165 0.000 1.149 40 P CA 1.228 64.489 63.100 0.268 0.000 0.817 40 P CB 0.020 31.854 31.700 0.224 0.000 0.785 41 L N 0.112 121.422 121.223 0.146 0.000 2.093 41 L HA -0.050 4.289 4.340 -0.002 0.000 0.208 41 L C 2.290 179.183 176.870 0.038 0.000 1.085 41 L CA 1.949 56.837 54.840 0.081 0.000 0.755 41 L CB -1.427 40.685 42.059 0.089 0.000 0.904 41 L HN -0.164 nan 8.230 nan 0.000 0.435 42 S N -1.053 114.656 115.700 0.015 0.000 2.383 42 S HA -0.161 4.308 4.470 -0.002 0.000 0.227 42 S C 1.785 176.409 174.600 0.040 0.000 1.026 42 S CA 1.568 59.756 58.200 -0.019 0.000 0.981 42 S CB -0.505 62.669 63.200 -0.043 0.000 0.818 42 S HN 0.584 nan 8.310 nan 0.000 0.472 43 T N 3.108 117.717 114.554 0.091 0.000 2.720 43 T HA -0.014 4.335 4.350 -0.002 0.000 0.268 43 T C 1.719 176.434 174.700 0.025 0.000 1.037 43 T CA 1.035 63.177 62.100 0.070 0.000 1.144 43 T CB -0.456 68.470 68.868 0.097 0.000 0.864 43 T HN 0.273 nan 8.240 nan 0.000 0.444 44 L N 0.098 121.339 121.223 0.030 0.000 2.046 44 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 44 L C 2.685 179.605 176.870 0.083 0.000 1.077 44 L CA 1.317 56.177 54.840 0.033 0.000 0.747 44 L CB -0.586 41.485 42.059 0.021 0.000 0.896 44 L HN 0.326 nan 8.230 nan 0.000 0.432 45 M N -0.483 119.175 119.600 0.096 0.000 2.117 45 M HA -0.218 4.261 4.480 -0.002 0.000 0.262 45 M C 2.230 178.614 176.300 0.140 0.000 1.065 45 M CA 1.702 57.105 55.300 0.172 0.000 1.114 45 M CB -0.367 32.317 32.600 0.141 0.000 1.361 45 M HN 0.218 nan 8.290 nan 0.000 0.408 46 L N -0.306 120.954 121.223 0.060 0.000 2.265 46 L HA -0.119 4.220 4.340 -0.002 0.000 0.215 46 L C 2.234 179.139 176.870 0.059 0.000 1.117 46 L CA 0.571 55.429 54.840 0.030 0.000 0.782 46 L CB -0.653 41.412 42.059 0.011 0.000 0.914 46 L HN 0.284 nan 8.230 nan 0.000 0.441 47 A N -0.599 122.277 122.820 0.093 0.000 2.337 47 A HA 0.386 4.705 4.320 -0.002 0.000 0.227 47 A C 1.629 179.295 177.584 0.136 0.000 1.259 47 A CA 0.537 52.644 52.037 0.117 0.000 0.870 47 A CB -0.263 18.852 19.000 0.192 0.000 0.927 47 A HN 0.465 nan 8.150 nan 0.000 0.497 48 G N -0.408 108.493 108.800 0.168 0.000 2.143 48 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.248 48 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.248 48 G C 0.069 175.052 174.900 0.137 0.000 0.991 48 G CA 0.319 45.544 45.100 0.207 0.000 0.689 48 G HN 0.503 nan 8.290 nan 0.000 0.522 49 I N 0.478 121.126 120.570 0.130 0.000 2.337 49 I HA 0.286 4.455 4.170 -0.002 0.000 0.291 49 I C 1.524 177.671 176.117 0.051 0.000 1.046 49 I CA -0.388 60.961 61.300 0.081 0.000 1.324 49 I CB 0.834 38.883 38.000 0.082 0.000 1.409 49 I HN 0.068 nan 8.210 nan 0.000 0.494 50 R N 3.180 123.667 120.500 -0.022 0.000 2.446 50 R HA 0.175 4.514 4.340 -0.002 0.000 0.254 50 R C -0.692 175.601 176.300 -0.012 0.000 0.918 50 R CA -0.088 55.958 56.100 -0.090 0.000 1.069 50 R CB 0.455 30.578 30.300 -0.295 0.000 1.194 50 R HN 0.557 nan 8.270 nan 0.000 0.534 51 D N 1.058 121.487 120.400 0.048 0.000 2.440 51 D HA 0.418 5.057 4.640 -0.002 0.000 0.239 51 D C -0.681 175.785 176.300 0.277 0.000 1.084 51 D CA -0.058 54.025 54.000 0.139 0.000 0.843 51 D CB 1.549 42.415 40.800 0.109 0.000 1.097 51 D HN -0.048 nan 8.370 nan 0.000 0.531 52 I N 2.025 122.684 120.570 0.149 0.000 2.533 52 I HA 0.311 4.480 4.170 -0.002 0.000 0.290 52 I C -1.169 174.712 176.117 -0.392 0.000 1.056 52 I CA -1.194 60.088 61.300 -0.030 0.000 1.057 52 I CB 2.133 40.102 38.000 -0.051 0.000 1.240 52 I HN 0.096 nan 8.210 nan 0.000 0.423 53 L N 7.708 128.485 121.223 -0.744 0.000 2.282 53 L HA 0.611 4.950 4.340 -0.002 0.000 0.288 53 L C -0.906 175.630 176.870 -0.558 0.000 1.033 53 L CA 0.031 54.335 54.840 -0.894 0.000 0.807 53 L CB 1.061 42.306 42.059 -1.356 0.000 1.209 53 L HN 0.395 nan 8.230 nan 0.000 0.423 54 I N 6.428 126.664 120.570 -0.557 0.000 2.378 54 I HA 0.388 4.557 4.170 -0.002 0.000 0.291 54 I C -0.552 175.394 176.117 -0.284 0.000 0.992 54 I CA -0.384 60.660 61.300 -0.428 0.000 1.154 54 I CB 1.474 39.169 38.000 -0.508 0.000 1.315 54 I HN 0.507 nan 8.210 nan 0.000 0.448 55 I N 5.474 125.905 120.570 -0.232 0.000 2.362 55 I HA 0.389 4.558 4.170 -0.002 0.000 0.289 55 I C 0.069 176.114 176.117 -0.120 0.000 0.994 55 I CA 0.057 61.268 61.300 -0.149 0.000 1.158 55 I CB 1.729 39.636 38.000 -0.154 0.000 1.315 55 I HN 0.535 nan 8.210 nan 0.000 0.451 56 S N 3.310 118.986 115.700 -0.040 0.000 2.794 56 S HA 0.596 5.066 4.470 -0.002 0.000 0.299 56 S C -0.220 174.418 174.600 0.065 0.000 1.179 56 S CA -0.485 57.723 58.200 0.013 0.000 0.838 56 S CB 1.703 64.944 63.200 0.067 0.000 1.206 56 S HN 0.697 nan 8.310 nan 0.000 0.523 57 T N 0.633 115.251 114.554 0.106 0.000 2.813 57 T HA 0.384 4.733 4.350 -0.002 0.000 0.297 57 T C -2.113 172.636 174.700 0.082 0.000 1.036 57 T CA -0.953 61.197 62.100 0.084 0.000 1.044 57 T CB 0.219 69.142 68.868 0.092 0.000 0.993 57 T HN 0.347 nan 8.240 nan 0.000 0.535 58 P HA -0.121 nan 4.420 nan 0.000 0.217 58 P C 1.940 179.264 177.300 0.041 0.000 1.150 58 P CA 0.922 64.047 63.100 0.043 0.000 0.832 58 P CB -0.008 31.709 31.700 0.029 0.000 0.787 59 Q N -0.719 119.106 119.800 0.042 0.000 2.187 59 Q HA -0.098 4.241 4.340 -0.002 0.000 0.199 59 Q C 0.849 176.864 176.000 0.026 0.000 0.957 59 Q CA 1.568 57.387 55.803 0.026 0.000 0.857 59 Q CB -0.969 27.782 28.738 0.020 0.000 0.929 59 Q HN 0.243 nan 8.270 nan 0.000 0.453 60 D N 0.480 120.920 120.400 0.067 0.000 2.389 60 D HA 0.068 4.707 4.640 -0.002 0.000 0.206 60 D C 1.287 177.690 176.300 0.173 0.000 1.055 60 D CA 0.486 54.524 54.000 0.064 0.000 0.856 60 D CB 0.392 41.257 40.800 0.108 0.000 0.957 60 D HN 0.194 nan 8.370 nan 0.000 0.509 61 T N 1.654 116.334 114.554 0.210 0.000 2.720 61 T HA -0.102 4.247 4.350 -0.002 0.000 0.268 61 T C -0.942 173.811 174.700 0.088 0.000 1.037 61 T CA 1.110 63.357 62.100 0.245 0.000 1.144 61 T CB -0.816 68.135 68.868 0.138 0.000 0.864 61 T HN 0.183 nan 8.240 nan 0.000 0.444 62 P HA 0.026 nan 4.420 nan 0.000 0.221 62 P C 1.533 178.778 177.300 -0.092 0.000 1.150 62 P CA 0.747 63.800 63.100 -0.078 0.000 0.800 62 P CB 0.042 31.705 31.700 -0.061 0.000 0.787 63 R N -1.207 119.231 120.500 -0.102 0.000 2.075 63 R HA 0.004 4.343 4.340 -0.002 0.000 0.232 63 R C 2.112 178.297 176.300 -0.192 0.000 1.126 63 R CA 1.169 57.159 56.100 -0.184 0.000 0.963 63 R CB -1.557 28.579 30.300 -0.274 0.000 0.858 63 R HN 0.283 nan 8.270 nan 0.000 0.435 64 F N 1.757 121.708 119.950 0.001 0.000 2.171 64 F HA -0.141 4.385 4.527 -0.001 0.000 0.300 64 F C 2.543 178.337 175.800 -0.010 0.000 1.090 64 F CA 1.254 59.299 58.000 0.075 0.000 1.293 64 F CB -0.410 38.710 39.000 0.200 0.000 1.013 64 F HN 0.082 nan 8.300 nan 0.000 0.486 65 Q N -0.363 119.376 119.800 -0.102 0.000 2.119 65 Q HA -0.245 4.094 4.340 -0.002 0.000 0.201 65 Q C 2.224 178.146 176.000 -0.129 0.000 0.972 65 Q CA 1.368 56.969 55.803 -0.336 0.000 0.847 65 Q CB -0.365 28.043 28.738 -0.550 0.000 0.903 65 Q HN 0.530 nan 8.270 nan 0.000 0.433 66 Q N 0.634 120.378 119.800 -0.094 0.000 2.124 66 Q HA -0.186 4.153 4.340 -0.002 0.000 0.202 66 Q C 2.041 178.020 176.000 -0.036 0.000 0.977 66 Q CA 0.981 56.742 55.803 -0.070 0.000 0.850 66 Q CB 0.043 28.735 28.738 -0.076 0.000 0.901 66 Q HN 0.320 nan 8.270 nan 0.000 0.429 67 L N -0.222 121.005 121.223 0.005 0.000 2.095 67 L HA -0.018 4.321 4.340 -0.002 0.000 0.204 67 L C 1.592 178.510 176.870 0.079 0.000 1.080 67 L CA 1.616 56.496 54.840 0.066 0.000 0.759 67 L CB 0.025 42.163 42.059 0.131 0.000 0.914 67 L HN 0.276 nan 8.230 nan 0.000 0.439 68 L N -1.498 119.784 121.223 0.098 0.000 2.672 68 L HA 0.440 4.779 4.340 -0.002 0.000 0.236 68 L C 1.507 178.344 176.870 -0.055 0.000 1.092 68 L CA 0.191 55.054 54.840 0.040 0.000 0.887 68 L CB -0.530 41.680 42.059 0.252 0.000 1.168 68 L HN 0.413 nan 8.230 nan 0.000 0.502 69 G N 2.276 111.066 108.800 -0.015 0.000 2.582 69 G HA2 -0.417 3.542 3.960 -0.002 0.000 0.288 69 G HA3 -0.417 3.542 3.960 -0.002 0.000 0.288 69 G C 0.246 175.191 174.900 0.076 0.000 1.247 69 G CA 0.605 45.685 45.100 -0.032 0.000 0.972 69 G HN 0.528 nan 8.290 nan 0.000 0.557 70 D N 0.573 120.992 120.400 0.032 0.000 2.342 70 D HA 0.401 5.040 4.640 -0.002 0.000 0.221 70 D C 1.779 178.096 176.300 0.028 0.000 1.101 70 D CA 1.017 55.069 54.000 0.086 0.000 0.837 70 D CB -0.327 40.508 40.800 0.057 0.000 0.938 70 D HN 2.139 nan 8.370 nan 0.000 0.508 71 G N 0.661 109.429 108.800 -0.053 0.000 2.196 71 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.268 71 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.268 71 G C 1.295 176.171 174.900 -0.040 0.000 0.975 71 G CA 1.039 46.092 45.100 -0.079 0.000 0.648 71 G HN 0.660 nan 8.290 nan 0.000 0.538 72 S N 0.448 116.120 115.700 -0.046 0.000 2.442 72 S HA -0.168 4.301 4.470 -0.002 0.000 0.236 72 S C 2.103 176.700 174.600 -0.005 0.000 1.007 72 S CA 1.663 59.859 58.200 -0.007 0.000 0.965 72 S CB -0.256 62.940 63.200 -0.007 0.000 0.773 72 S HN 0.933 nan 8.310 nan 0.000 0.504 73 Q N -0.317 119.410 119.800 -0.123 0.000 2.437 73 Q HA -0.082 4.257 4.340 -0.002 0.000 0.210 73 Q C 0.526 176.585 176.000 0.097 0.000 0.972 73 Q CA 0.813 56.546 55.803 -0.118 0.000 0.903 73 Q CB -0.420 28.117 28.738 -0.335 0.000 0.967 73 Q HN 0.805 nan 8.270 nan 0.000 0.486 74 W N -0.003 121.350 121.300 0.089 0.000 2.846 74 W HA 0.475 5.134 4.660 -0.002 0.000 0.391 74 W C 0.715 177.353 176.519 0.198 0.000 1.011 74 W CA -0.203 57.222 57.345 0.133 0.000 1.832 74 W CB 0.242 29.764 29.460 0.103 0.000 1.151 74 W HN 0.369 nan 8.180 nan 0.000 0.582 75 G N 1.269 110.254 108.800 0.307 0.000 2.143 75 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.248 75 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.248 75 G C 0.024 174.946 174.900 0.037 0.000 0.991 75 G CA 0.338 45.540 45.100 0.170 0.000 0.689 75 G HN 0.169 nan 8.290 nan 0.000 0.522 76 L N -0.680 120.612 121.223 0.115 0.000 2.376 76 L HA 0.669 5.008 4.340 -0.002 0.000 0.267 76 L C 0.325 177.216 176.870 0.035 0.000 1.035 76 L CA -1.291 53.585 54.840 0.060 0.000 0.800 76 L CB 1.292 43.445 42.059 0.157 0.000 1.290 76 L HN 0.114 nan 8.230 nan 0.000 0.462 77 N N 1.471 120.188 118.700 0.028 0.000 2.573 77 N HA 0.400 5.139 4.740 -0.002 0.000 0.262 77 N C -1.591 173.933 175.510 0.022 0.000 1.029 77 N CA -0.297 52.773 53.050 0.033 0.000 0.882 77 N CB 0.800 39.310 38.487 0.039 0.000 1.204 77 N HN 0.489 nan 8.380 nan 0.000 0.519 78 L N 2.089 123.312 121.223 -0.001 0.000 2.307 78 L HA 0.493 4.832 4.340 -0.002 0.000 0.282 78 L C 0.375 177.157 176.870 -0.147 0.000 1.051 78 L CA -0.579 54.189 54.840 -0.120 0.000 0.804 78 L CB 1.545 43.539 42.059 -0.109 0.000 1.197 78 L HN 0.341 nan 8.230 nan 0.000 0.431 79 Q N 1.931 121.514 119.800 -0.362 0.000 2.451 79 Q HA 0.572 4.911 4.340 -0.002 0.000 0.281 79 Q C -1.809 173.892 176.000 -0.497 0.000 1.099 79 Q CA -0.842 54.822 55.803 -0.232 0.000 0.806 79 Q CB 3.116 31.774 28.738 -0.134 0.000 1.419 79 Q HN 0.388 nan 8.270 nan 0.000 0.427 80 Y N -0.134 120.108 120.300 -0.097 0.000 2.545 80 Y HA 0.633 5.183 4.550 -0.001 0.000 0.348 80 Y C -0.527 175.323 175.900 -0.084 0.000 1.002 80 Y CA -0.935 57.109 58.100 -0.093 0.000 1.039 80 Y CB 2.481 40.917 38.460 -0.040 0.000 1.271 80 Y HN 0.416 nan 8.280 nan 0.000 0.467 81 K N 0.593 121.026 120.400 0.055 0.000 2.542 81 K HA 0.639 4.958 4.320 -0.002 0.000 0.259 81 K C -2.093 174.514 176.600 0.012 0.000 0.932 81 K CA -0.529 55.765 56.287 0.011 0.000 0.820 81 K CB 2.011 34.480 32.500 -0.051 0.000 1.345 81 K HN 0.438 nan 8.250 nan 0.000 0.432 82 V N 2.452 122.377 119.914 0.018 0.000 2.465 82 V HA 0.324 4.443 4.120 -0.002 0.000 0.279 82 V C 0.097 176.192 176.094 0.001 0.000 1.045 82 V CA -0.562 61.750 62.300 0.020 0.000 0.938 82 V CB 1.523 33.362 31.823 0.027 0.000 0.986 82 V HN 0.816 nan 8.190 nan 0.000 0.467 83 S N 6.399 122.099 115.700 -0.001 0.000 2.533 83 S HA 0.239 4.708 4.470 -0.002 0.000 0.282 83 S C -0.835 173.765 174.600 -0.001 0.000 1.304 83 S CA -0.848 57.346 58.200 -0.011 0.000 1.063 83 S CB 0.928 64.120 63.200 -0.013 0.000 0.881 83 S HN 0.751 nan 8.310 nan 0.000 0.493 84 P HA 0.127 nan 4.420 nan 0.000 0.228 84 P C 0.054 177.356 177.300 0.003 0.000 1.166 84 P CA 0.182 63.283 63.100 0.001 0.000 0.812 84 P CB 0.217 31.916 31.700 -0.002 0.000 0.857 85 S N -0.315 115.385 115.700 -0.001 0.000 2.513 85 S HA 0.522 4.991 4.470 -0.002 0.000 0.299 85 S C -1.989 172.613 174.600 0.003 0.000 1.087 85 S CA -1.668 56.533 58.200 0.002 0.000 1.012 85 S CB 1.417 64.617 63.200 0.000 0.000 1.044 85 S HN -0.282 nan 8.310 nan 0.000 0.485 86 P HA 0.022 nan 4.420 nan 0.000 0.216 86 P C -0.268 177.036 177.300 0.006 0.000 1.150 86 P CA 1.392 64.499 63.100 0.011 0.000 0.843 86 P CB 0.100 31.808 31.700 0.014 0.000 0.787 87 D N -3.405 116.998 120.400 0.004 0.000 2.801 87 D HA 0.453 5.092 4.640 -0.002 0.000 0.277 87 D C 0.118 176.417 176.300 -0.001 0.000 1.125 87 D CA -0.111 53.891 54.000 0.003 0.000 1.102 87 D CB 0.629 41.434 40.800 0.009 0.000 1.400 87 D HN 0.002 nan 8.370 nan 0.000 0.601 88 G N 0.839 109.640 108.800 0.002 0.000 2.734 88 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.277 88 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.277 88 G C 0.762 175.653 174.900 -0.015 0.000 1.099 88 G CA -0.034 45.067 45.100 0.001 0.000 1.218 88 G HN 0.334 nan 8.290 nan 0.000 0.554 89 L N 0.128 121.340 121.223 -0.018 0.000 2.141 89 L HA -0.077 4.262 4.340 -0.002 0.000 0.209 89 L C 3.089 179.906 176.870 -0.088 0.000 1.094 89 L CA 1.870 56.677 54.840 -0.055 0.000 0.763 89 L CB -0.653 41.379 42.059 -0.045 0.000 0.908 89 L HN 0.709 nan 8.230 nan 0.000 0.437 90 A N -0.593 122.219 122.820 -0.013 0.000 2.178 90 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 90 A C 2.116 179.728 177.584 0.047 0.000 1.157 90 A CA 1.102 53.185 52.037 0.077 0.000 0.689 90 A CB -0.472 18.609 19.000 0.134 0.000 0.787 90 A HN 0.452 nan 8.150 nan 0.000 0.465 91 Q N -0.814 118.973 119.800 -0.021 0.000 2.443 91 Q HA -0.104 4.235 4.340 -0.002 0.000 0.213 91 Q C 2.154 178.098 176.000 -0.094 0.000 0.982 91 Q CA 0.834 56.621 55.803 -0.027 0.000 0.894 91 Q CB -0.356 28.366 28.738 -0.028 0.000 0.947 91 Q HN 0.749 nan 8.270 nan 0.000 0.480 92 A N -0.051 122.624 122.820 -0.242 0.000 1.908 92 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 92 A C 1.545 178.910 177.584 -0.365 0.000 1.181 92 A CA 1.318 53.117 52.037 -0.395 0.000 0.627 92 A CB -0.781 17.823 19.000 -0.660 0.000 0.818 92 A HN 0.471 nan 8.150 nan 0.000 0.445 93 F N -0.425 119.491 119.950 -0.057 0.000 2.407 93 F HA 0.031 4.557 4.527 -0.001 0.000 0.299 93 F C 1.993 177.777 175.800 -0.027 0.000 1.097 93 F CA 0.697 58.669 58.000 -0.047 0.000 1.422 93 F CB -0.282 38.660 39.000 -0.097 0.000 1.067 93 F HN 0.132 nan 8.300 nan 0.000 0.539 94 I N -0.103 120.533 120.570 0.110 0.000 2.235 94 I HA -0.222 3.948 4.170 -0.002 0.000 0.241 94 I C 2.246 178.381 176.117 0.031 0.000 1.085 94 I CA 1.065 62.402 61.300 0.061 0.000 1.378 94 I CB -0.422 37.601 38.000 0.039 0.000 1.076 94 I HN 0.027 nan 8.210 nan 0.000 0.415 95 I N 0.966 121.534 120.570 -0.003 0.000 2.194 95 I HA -0.240 3.929 4.170 -0.002 0.000 0.246 95 I C 1.990 178.111 176.117 0.006 0.000 1.093 95 I CA 1.756 63.047 61.300 -0.015 0.000 1.355 95 I CB -0.666 37.301 38.000 -0.054 0.000 1.046 95 I HN 0.296 nan 8.210 nan 0.000 0.413 96 G N -0.270 108.544 108.800 0.023 0.000 3.609 96 G HA2 0.036 3.995 3.960 -0.002 0.000 0.280 96 G HA3 0.036 3.995 3.960 -0.002 0.000 0.280 96 G C 1.105 176.099 174.900 0.157 0.000 1.155 96 G CA -0.257 44.907 45.100 0.105 0.000 0.876 96 G HN 0.359 nan 8.290 nan 0.000 0.535 97 E N 0.514 120.770 120.200 0.094 0.000 2.097 97 E HA -0.228 4.121 4.350 -0.002 0.000 0.196 97 E C 1.963 178.582 176.600 0.031 0.000 1.000 97 E CA 1.481 57.919 56.400 0.064 0.000 0.804 97 E CB 0.033 29.754 29.700 0.035 0.000 0.740 97 E HN 0.648 nan 8.360 nan 0.000 0.454 98 E N -0.516 119.712 120.200 0.046 0.000 2.072 98 E HA -0.182 4.167 4.350 -0.002 0.000 0.190 98 E C 1.968 178.593 176.600 0.041 0.000 0.982 98 E CA 0.873 57.286 56.400 0.022 0.000 0.803 98 E CB -0.329 29.392 29.700 0.035 0.000 0.755 98 E HN 0.338 nan 8.360 nan 0.000 0.453 99 F N 1.545 121.478 119.950 -0.028 0.000 2.120 99 F HA -0.207 4.319 4.527 -0.001 0.000 0.300 99 F C 1.858 177.645 175.800 -0.022 0.000 1.095 99 F CA 1.673 59.657 58.000 -0.027 0.000 1.249 99 F CB -0.203 38.777 39.000 -0.032 0.000 0.995 99 F HN 0.029 nan 8.300 nan 0.000 0.480 100 I N -0.050 120.424 120.570 -0.161 0.000 2.353 100 I HA -0.029 4.140 4.170 -0.002 0.000 0.248 100 I C 2.132 178.111 176.117 -0.230 0.000 1.119 100 I CA 0.818 61.969 61.300 -0.247 0.000 1.417 100 I CB -1.248 36.763 38.000 0.017 0.000 1.078 100 I HN 0.487 nan 8.210 nan 0.000 0.421 101 G N 1.200 109.880 108.800 -0.201 0.000 2.622 101 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.307 101 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.307 101 G C 0.611 175.306 174.900 -0.342 0.000 1.226 101 G CA 0.557 45.478 45.100 -0.299 0.000 0.997 101 G HN 0.439 nan 8.290 nan 0.000 0.551 102 H N 2.353 121.397 119.070 -0.045 0.000 2.549 102 H HA 0.238 4.793 4.556 -0.001 0.000 0.279 102 H C 0.449 175.763 175.328 -0.023 0.000 1.018 102 H CA 0.573 56.606 56.048 -0.026 0.000 1.175 102 H CB 0.132 29.882 29.762 -0.021 0.000 1.485 102 H HN 0.443 nan 8.280 nan 0.000 0.543 103 D N 1.127 121.544 120.400 0.029 0.000 2.387 103 D HA 0.061 4.700 4.640 -0.002 0.000 0.251 103 D C 0.063 176.386 176.300 0.039 0.000 1.141 103 D CA -0.303 53.708 54.000 0.018 0.000 0.987 103 D CB 1.298 42.072 40.800 -0.043 0.000 1.116 103 D HN 0.073 nan 8.370 nan 0.000 0.491 104 D N -0.066 120.370 120.400 0.061 0.000 2.344 104 D HA 0.207 4.846 4.640 -0.002 0.000 0.244 104 D C -0.346 176.020 176.300 0.111 0.000 1.134 104 D CA 0.073 54.135 54.000 0.104 0.000 0.930 104 D CB 1.194 42.066 40.800 0.120 0.000 1.175 104 D HN 0.145 nan 8.370 nan 0.000 0.437 105 C N 0.656 120.062 119.300 0.177 0.000 2.797 105 C HA 0.767 5.226 4.460 -0.002 0.000 0.306 105 C C -0.647 174.451 174.990 0.180 0.000 1.207 105 C CA -0.287 58.850 59.018 0.198 0.000 1.507 105 C CB 0.781 28.693 27.740 0.287 0.000 2.028 105 C HN 0.663 nan 8.230 nan 0.000 0.475 106 A N 3.597 126.429 122.820 0.021 0.000 2.320 106 A HA 0.877 5.196 4.320 -0.002 0.000 0.334 106 A C -1.310 176.243 177.584 -0.052 0.000 1.147 106 A CA -0.485 51.389 52.037 -0.272 0.000 0.820 106 A CB 1.198 19.748 19.000 -0.749 0.000 1.218 106 A HN 1.124 nan 8.150 nan 0.000 0.482 107 L N 2.019 123.231 121.223 -0.019 0.000 2.410 107 L HA 0.788 5.127 4.340 -0.002 0.000 0.270 107 L C -1.202 175.724 176.870 0.093 0.000 0.983 107 L CA -0.516 54.365 54.840 0.068 0.000 0.822 107 L CB 1.969 44.127 42.059 0.165 0.000 1.285 107 L HN 0.722 nan 8.230 nan 0.000 0.409 108 V N 5.798 125.744 119.914 0.054 0.000 2.841 108 V HA 0.562 4.681 4.120 -0.002 0.000 0.310 108 V C -0.823 175.356 176.094 0.141 0.000 1.090 108 V CA -0.687 61.689 62.300 0.127 0.000 0.930 108 V CB 2.254 34.112 31.823 0.058 0.000 1.014 108 V HN 0.742 nan 8.190 nan 0.000 0.425 109 L N 5.391 126.751 121.223 0.229 0.000 2.371 109 L HA 0.421 4.760 4.340 -0.002 0.000 0.272 109 L C 1.807 178.766 176.870 0.148 0.000 1.124 109 L CA 0.369 55.312 54.840 0.172 0.000 0.816 109 L CB 1.086 43.278 42.059 0.221 0.000 1.129 109 L HN 0.837 nan 8.230 nan 0.000 0.448 110 G N 1.122 109.973 108.800 0.086 0.000 2.448 110 G HA2 -0.240 3.720 3.960 -0.002 0.000 0.219 110 G HA3 -0.240 3.720 3.960 -0.002 0.000 0.219 110 G C 0.806 175.772 174.900 0.110 0.000 1.127 110 G CA 0.710 45.861 45.100 0.084 0.000 0.766 110 G HN 0.876 nan 8.290 nan 0.000 0.552 111 D N -0.663 119.789 120.400 0.086 0.000 2.342 111 D HA 0.021 4.660 4.640 -0.002 0.000 0.221 111 D C 0.232 176.526 176.300 -0.009 0.000 1.101 111 D CA -0.454 53.568 54.000 0.036 0.000 0.837 111 D CB -0.589 40.211 40.800 0.000 0.000 0.938 111 D HN 0.130 nan 8.370 nan 0.000 0.508 112 N N 0.950 119.690 118.700 0.068 0.000 2.422 112 N HA 0.255 4.994 4.740 -0.002 0.000 0.266 112 N C -0.550 174.929 175.510 -0.051 0.000 1.007 112 N CA -0.421 52.629 53.050 -0.001 0.000 0.941 112 N CB 1.574 40.206 38.487 0.242 0.000 1.115 112 N HN 0.100 nan 8.380 nan 0.000 0.492 113 I N 4.032 124.440 120.570 -0.271 0.000 2.330 113 I HA 0.296 4.465 4.170 -0.002 0.000 0.286 113 I C -0.731 175.293 176.117 -0.154 0.000 1.025 113 I CA -0.497 60.735 61.300 -0.113 0.000 1.197 113 I CB 0.337 38.218 38.000 -0.199 0.000 1.358 113 I HN 0.234 nan 8.210 nan 0.000 0.467 114 F N 6.195 126.322 119.950 0.296 0.000 2.421 114 F HA 0.455 4.981 4.527 -0.001 0.000 0.337 114 F C -0.278 175.763 175.800 0.402 0.000 1.105 114 F CA -0.678 57.515 58.000 0.322 0.000 1.049 114 F CB 1.254 40.388 39.000 0.223 0.000 1.139 114 F HN 0.306 nan 8.300 nan 0.000 0.479 115 Y N 1.103 121.664 120.300 0.435 0.000 2.457 115 Y HA 0.740 5.289 4.550 -0.001 0.000 0.343 115 Y C -0.544 175.561 175.900 0.341 0.000 0.994 115 Y CA -1.117 57.206 58.100 0.371 0.000 1.031 115 Y CB 2.242 40.951 38.460 0.414 0.000 1.246 115 Y HN 0.747 nan 8.280 nan 0.000 0.449 116 G N 4.465 113.041 108.800 -0.373 0.000 2.318 116 G HA2 0.043 4.002 3.960 -0.002 0.000 0.306 116 G HA3 0.043 4.002 3.960 -0.002 0.000 0.306 116 G C -0.541 174.122 174.900 -0.396 0.000 1.696 116 G CA -0.581 44.222 45.100 -0.495 0.000 0.905 116 G HN 0.853 nan 8.290 nan 0.000 0.700 117 H N 1.438 120.225 119.070 -0.471 0.000 2.321 117 H HA -0.104 4.451 4.556 -0.002 0.000 0.295 117 H C 1.225 176.452 175.328 -0.170 0.000 1.102 117 H CA 2.192 58.077 56.048 -0.272 0.000 1.266 117 H CB 0.366 30.005 29.762 -0.205 0.000 1.363 117 H HN 0.488 nan 8.280 nan 0.000 0.492 118 D N 0.495 120.918 120.400 0.039 0.000 2.349 118 D HA -0.053 4.586 4.640 -0.002 0.000 0.224 118 D C 2.241 178.664 176.300 0.206 0.000 1.029 118 D CA -0.076 54.007 54.000 0.140 0.000 0.879 118 D CB -0.057 40.820 40.800 0.129 0.000 0.906 118 D HN 0.284 nan 8.370 nan 0.000 0.528 119 L N 1.482 122.832 121.223 0.212 0.000 2.042 119 L HA -0.094 4.245 4.340 -0.002 0.000 0.210 119 L C -0.922 176.039 176.870 0.151 0.000 1.076 119 L CA 2.058 57.086 54.840 0.313 0.000 0.749 119 L CB -1.134 41.096 42.059 0.285 0.000 0.893 119 L HN -0.042 nan 8.230 nan 0.000 0.432 120 P HA -0.180 nan 4.420 nan 0.000 0.215 120 P C 1.319 178.639 177.300 0.034 0.000 1.153 120 P CA 1.674 64.794 63.100 0.034 0.000 0.853 120 P CB -0.043 31.657 31.700 -0.000 0.000 0.788 121 K N -0.502 119.928 120.400 0.050 0.000 2.063 121 K HA -0.124 4.195 4.320 -0.002 0.000 0.208 121 K C 2.143 178.754 176.600 0.020 0.000 1.048 121 K CA 1.176 57.484 56.287 0.035 0.000 0.928 121 K CB -0.914 31.617 32.500 0.051 0.000 0.713 121 K HN 0.152 nan 8.250 nan 0.000 0.442 122 L N 0.577 121.840 121.223 0.065 0.000 2.042 122 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 122 L C 2.547 179.420 176.870 0.004 0.000 1.076 122 L CA 1.403 56.264 54.840 0.035 0.000 0.749 122 L CB -0.230 41.919 42.059 0.149 0.000 0.893 122 L HN 0.311 nan 8.230 nan 0.000 0.432 123 M N -1.422 118.191 119.600 0.021 0.000 2.288 123 M HA -0.158 4.321 4.480 -0.002 0.000 0.266 123 M C 2.073 178.240 176.300 -0.222 0.000 1.072 123 M CA 1.050 56.261 55.300 -0.149 0.000 1.132 123 M CB -0.223 32.330 32.600 -0.078 0.000 1.386 123 M HN 0.080 nan 8.290 nan 0.000 0.432 124 E N 1.196 121.339 120.200 -0.095 0.000 2.077 124 E HA -0.130 4.220 4.350 -0.002 0.000 0.193 124 E C 1.877 178.413 176.600 -0.107 0.000 0.989 124 E CA 1.834 58.190 56.400 -0.073 0.000 0.800 124 E CB -0.118 29.564 29.700 -0.030 0.000 0.746 124 E HN 0.389 nan 8.360 nan 0.000 0.452 125 A N 0.772 123.519 122.820 -0.121 0.000 1.883 125 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 125 A C 2.453 179.920 177.584 -0.196 0.000 1.186 125 A CA 2.279 54.233 52.037 -0.138 0.000 0.624 125 A CB -1.101 17.815 19.000 -0.139 0.000 0.822 125 A HN 0.389 nan 8.150 nan 0.000 0.444 126 A N -0.787 121.845 122.820 -0.313 0.000 1.930 126 A HA 0.051 4.370 4.320 -0.002 0.000 0.217 126 A C 2.200 179.597 177.584 -0.311 0.000 1.175 126 A CA 1.645 53.437 52.037 -0.409 0.000 0.627 126 A CB -0.810 17.760 19.000 -0.717 0.000 0.815 126 A HN 0.384 nan 8.150 nan 0.000 0.443 127 V N 0.984 120.724 119.914 -0.290 0.000 2.427 127 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 127 V C 2.166 178.248 176.094 -0.020 0.000 1.051 127 V CA 2.079 64.348 62.300 -0.052 0.000 1.048 127 V CB -0.844 30.983 31.823 0.008 0.000 0.666 127 V HN 0.557 nan 8.190 nan 0.000 0.456 128 N N 0.082 118.750 118.700 -0.054 0.000 2.250 128 N HA -0.066 4.673 4.740 -0.002 0.000 0.181 128 N C 1.081 176.573 175.510 -0.031 0.000 1.017 128 N CA 0.416 53.447 53.050 -0.033 0.000 0.866 128 N CB -0.264 38.200 38.487 -0.039 0.000 0.985 128 N HN 0.536 nan 8.380 nan 0.000 0.429 129 K N 2.089 122.456 120.400 -0.054 0.000 2.550 129 K HA -0.125 4.194 4.320 -0.002 0.000 0.280 129 K C 0.909 177.504 176.600 -0.007 0.000 0.987 129 K CA 0.617 56.879 56.287 -0.042 0.000 1.048 129 K CB 0.485 32.942 32.500 -0.072 0.000 0.879 129 K HN 0.321 nan 8.250 nan 0.000 0.491 130 E N 1.646 121.850 120.200 0.006 0.000 2.399 130 E HA 0.009 4.358 4.350 -0.002 0.000 0.205 130 E C -0.256 176.372 176.600 0.047 0.000 0.906 130 E CA -0.298 56.118 56.400 0.026 0.000 0.998 130 E CB 0.390 30.101 29.700 0.018 0.000 1.002 130 E HN 0.472 nan 8.360 nan 0.000 0.501 131 S N 0.257 115.986 115.700 0.048 0.000 2.475 131 S HA 0.687 5.156 4.470 -0.002 0.000 0.298 131 S C 0.620 175.289 174.600 0.115 0.000 1.119 131 S CA -0.075 58.174 58.200 0.081 0.000 1.085 131 S CB 1.689 64.926 63.200 0.063 0.000 1.028 131 S HN 0.580 nan 8.310 nan 0.000 0.489 132 G N 1.725 110.661 108.800 0.226 0.000 2.484 132 G HA2 0.412 4.371 3.960 -0.002 0.000 0.225 132 G HA3 0.412 4.371 3.960 -0.002 0.000 0.225 132 G C -0.265 174.634 174.900 -0.003 0.000 1.250 132 G CA -0.137 45.163 45.100 0.333 0.000 0.926 132 G HN 2.117 nan 8.290 nan 0.000 0.581 133 A N -1.648 121.013 122.820 -0.265 0.000 2.539 133 A HA 0.906 5.225 4.320 -0.002 0.000 0.296 133 A C -0.377 177.033 177.584 -0.289 0.000 1.073 133 A CA 0.686 52.433 52.037 -0.484 0.000 0.700 133 A CB 1.867 20.228 19.000 -1.064 0.000 1.296 133 A HN 1.679 nan 8.150 nan 0.000 0.405 134 T N 1.743 116.153 114.554 -0.241 0.000 2.815 134 T HA 0.552 4.902 4.350 -0.002 0.000 0.289 134 T C 0.079 174.688 174.700 -0.150 0.000 1.000 134 T CA -0.302 61.668 62.100 -0.216 0.000 0.958 134 T CB 0.791 69.525 68.868 -0.223 0.000 0.944 134 T HN 1.436 nan 8.240 nan 0.000 0.442 135 V N 0.924 120.706 119.914 -0.220 0.000 2.997 135 V HA 0.768 4.888 4.120 -0.002 0.000 0.311 135 V C -0.793 175.129 176.094 -0.287 0.000 1.066 135 V CA -0.902 61.289 62.300 -0.182 0.000 1.039 135 V CB 0.856 32.580 31.823 -0.166 0.000 1.081 135 V HN 0.727 nan 8.190 nan 0.000 0.467 136 F N 1.729 121.443 119.950 -0.394 0.000 2.426 136 F HA 0.793 5.319 4.527 -0.001 0.000 0.348 136 F C 0.550 176.150 175.800 -0.334 0.000 1.124 136 F CA -0.184 57.603 58.000 -0.354 0.000 1.008 136 F CB 1.696 40.484 39.000 -0.352 0.000 1.139 136 F HN 0.912 nan 8.300 nan 0.000 0.452 137 A N 3.840 126.536 122.820 -0.206 0.000 2.340 137 A HA 0.701 5.020 4.320 -0.002 0.000 0.331 137 A C -2.166 175.471 177.584 0.088 0.000 1.140 137 A CA -0.588 51.397 52.037 -0.087 0.000 0.801 137 A CB 0.995 19.945 19.000 -0.083 0.000 1.234 137 A HN 0.692 nan 8.150 nan 0.000 0.469 138 Y N 2.049 122.280 120.300 -0.115 0.000 2.346 138 Y HA 0.340 4.889 4.550 -0.001 0.000 0.332 138 Y C -0.036 175.710 175.900 -0.257 0.000 0.985 138 Y CA -0.639 57.373 58.100 -0.147 0.000 1.112 138 Y CB 1.100 39.391 38.460 -0.282 0.000 1.170 138 Y HN 0.831 nan 8.280 nan 0.000 0.447 139 H N 5.934 124.456 119.070 -0.912 0.000 3.046 139 H HA 0.399 4.954 4.556 -0.002 0.000 0.303 139 H C -0.762 174.183 175.328 -0.638 0.000 1.002 139 H CA 0.853 56.298 56.048 -1.005 0.000 1.460 139 H CB 0.301 29.541 29.762 -0.870 0.000 1.493 139 H HN 0.601 nan 8.280 nan 0.000 0.559 140 V N 2.750 122.430 119.914 -0.391 0.000 3.046 140 V HA 0.321 4.440 4.120 -0.002 0.000 0.316 140 V C 0.578 176.656 176.094 -0.026 0.000 1.104 140 V CA -1.104 61.152 62.300 -0.074 0.000 1.006 140 V CB 2.097 33.880 31.823 -0.067 0.000 1.058 140 V HN 0.623 nan 8.190 nan 0.000 0.440 141 N N 1.275 120.031 118.700 0.093 0.000 2.422 141 N HA 0.054 4.793 4.740 -0.002 0.000 0.181 141 N C 0.091 175.649 175.510 0.081 0.000 1.080 141 N CA 1.034 54.138 53.050 0.091 0.000 0.893 141 N CB -0.041 38.501 38.487 0.092 0.000 0.973 141 N HN 0.974 nan 8.380 nan 0.000 0.456 142 D N -1.366 119.113 120.400 0.132 0.000 2.886 142 D HA 0.233 4.872 4.640 -0.002 0.000 0.355 142 D C -2.246 174.187 176.300 0.222 0.000 1.274 142 D CA -1.569 52.521 54.000 0.151 0.000 0.836 142 D CB 0.912 41.800 40.800 0.147 0.000 1.109 142 D HN -0.078 nan 8.370 nan 0.000 0.488 143 P HA -0.241 nan 4.420 nan 0.000 0.217 143 P C 1.590 179.013 177.300 0.205 0.000 1.151 143 P CA 1.502 64.706 63.100 0.173 0.000 0.849 143 P CB 0.145 31.879 31.700 0.058 0.000 0.787 144 E N 0.171 120.443 120.200 0.122 0.000 2.333 144 E HA -0.226 4.123 4.350 -0.002 0.000 0.200 144 E C 1.433 178.064 176.600 0.051 0.000 1.010 144 E CA 1.154 57.601 56.400 0.077 0.000 0.841 144 E CB -0.551 29.176 29.700 0.044 0.000 0.757 144 E HN 0.316 nan 8.360 nan 0.000 0.508 145 R N -0.363 120.158 120.500 0.036 0.000 2.223 145 R HA 0.141 4.480 4.340 -0.002 0.000 0.198 145 R C 0.459 176.587 176.300 -0.287 0.000 0.984 145 R CA 0.411 56.395 56.100 -0.194 0.000 1.018 145 R CB -0.013 30.049 30.300 -0.397 0.000 0.945 145 R HN 0.248 nan 8.270 nan 0.000 0.479 146 Y N -0.079 120.277 120.300 0.093 0.000 2.699 146 Y HA 0.544 5.093 4.550 -0.002 0.000 0.326 146 Y C 1.166 177.131 175.900 0.110 0.000 1.141 146 Y CA -1.324 56.852 58.100 0.127 0.000 1.246 146 Y CB 0.381 38.954 38.460 0.188 0.000 1.426 146 Y HN -0.123 nan 8.280 nan 0.000 0.559 147 G N 0.391 109.380 108.800 0.316 0.000 2.355 147 G HA2 0.468 4.427 3.960 -0.002 0.000 0.276 147 G HA3 0.468 4.427 3.960 -0.002 0.000 0.276 147 G C -1.306 173.710 174.900 0.193 0.000 1.198 147 G CA -0.264 44.964 45.100 0.213 0.000 0.876 147 G HN 0.325 nan 8.290 nan 0.000 0.478 148 V N 2.841 122.848 119.914 0.155 0.000 2.513 148 V HA 0.473 4.592 4.120 -0.002 0.000 0.299 148 V C -0.052 176.120 176.094 0.130 0.000 1.035 148 V CA -0.857 61.528 62.300 0.140 0.000 0.889 148 V CB 1.673 33.572 31.823 0.127 0.000 0.988 148 V HN 0.555 nan 8.190 nan 0.000 0.440 149 V N 4.971 124.973 119.914 0.147 0.000 2.384 149 V HA 0.535 4.654 4.120 -0.002 0.000 0.287 149 V C -0.167 176.071 176.094 0.241 0.000 1.020 149 V CA -0.227 62.166 62.300 0.155 0.000 0.850 149 V CB 1.521 33.399 31.823 0.091 0.000 0.987 149 V HN 1.028 nan 8.190 nan 0.000 0.436 150 E N 6.748 127.058 120.200 0.183 0.000 2.175 150 E HA 0.573 4.922 4.350 -0.002 0.000 0.278 150 E C -1.391 175.317 176.600 0.180 0.000 0.969 150 E CA -0.552 55.927 56.400 0.132 0.000 0.796 150 E CB 1.421 31.151 29.700 0.049 0.000 1.104 150 E HN 0.684 nan 8.360 nan 0.000 0.395 151 F N 1.144 121.048 119.950 -0.076 0.000 2.664 151 F HA 0.476 5.002 4.527 -0.002 0.000 0.317 151 F C -0.246 175.499 175.800 -0.092 0.000 1.108 151 F CA -1.346 56.597 58.000 -0.094 0.000 0.957 151 F CB 0.731 39.647 39.000 -0.140 0.000 1.365 151 F HN 0.223 nan 8.300 nan 0.000 0.475 152 D N 0.466 120.927 120.400 0.103 0.000 2.384 152 D HA 0.090 4.730 4.640 -0.002 0.000 0.244 152 D C 0.452 176.752 176.300 0.001 0.000 1.251 152 D CA 0.221 54.230 54.000 0.015 0.000 0.961 152 D CB 1.422 42.249 40.800 0.045 0.000 1.116 152 D HN 0.806 nan 8.370 nan 0.000 0.484 153 Q N -0.020 119.761 119.800 -0.032 0.000 2.378 153 Q HA -0.019 4.320 4.340 -0.002 0.000 0.205 153 Q C 1.473 177.476 176.000 0.005 0.000 0.954 153 Q CA 0.570 56.357 55.803 -0.027 0.000 0.901 153 Q CB 0.391 29.105 28.738 -0.041 0.000 0.981 153 Q HN 0.227 nan 8.270 nan 0.000 0.483 154 K N -0.782 119.625 120.400 0.011 0.000 2.228 154 K HA 0.041 4.360 4.320 -0.002 0.000 0.202 154 K C 1.133 177.731 176.600 -0.003 0.000 1.051 154 K CA 1.080 57.367 56.287 -0.000 0.000 0.960 154 K CB 0.359 32.856 32.500 -0.004 0.000 0.743 154 K HN 0.348 nan 8.250 nan 0.000 0.458 155 G N 1.137 109.966 108.800 0.048 0.000 2.154 155 G HA2 -0.179 3.781 3.960 -0.002 0.000 0.186 155 G HA3 -0.179 3.781 3.960 -0.002 0.000 0.186 155 G C -0.027 174.847 174.900 -0.043 0.000 1.000 155 G CA 0.077 45.175 45.100 -0.004 0.000 0.664 155 G HN 0.204 nan 8.290 nan 0.000 0.513 156 T N 1.606 116.178 114.554 0.031 0.000 2.771 156 T HA 0.670 5.019 4.350 -0.002 0.000 0.291 156 T C 0.746 175.488 174.700 0.070 0.000 0.954 156 T CA 0.463 62.573 62.100 0.016 0.000 1.045 156 T CB 1.701 70.580 68.868 0.018 0.000 0.917 156 T HN 1.331 nan 8.240 nan 0.000 0.484 157 A N 2.413 125.254 122.820 0.036 0.000 2.498 157 A HA 0.391 4.710 4.320 -0.002 0.000 0.239 157 A C 1.374 179.006 177.584 0.080 0.000 1.068 157 A CA -0.324 51.758 52.037 0.076 0.000 0.766 157 A CB 0.038 19.058 19.000 0.034 0.000 1.003 157 A HN 1.068 nan 8.150 nan 0.000 0.497 158 V N -0.368 119.599 119.914 0.090 0.000 3.562 158 V HA 0.441 4.560 4.120 -0.002 0.000 0.270 158 V C 0.360 176.488 176.094 0.057 0.000 1.418 158 V CA 0.991 63.327 62.300 0.060 0.000 1.033 158 V CB -0.748 31.099 31.823 0.040 0.000 0.820 158 V HN 1.553 nan 8.190 nan 0.000 0.441 159 S N -0.009 115.734 115.700 0.071 0.000 2.537 159 S HA 0.767 5.237 4.470 -0.002 0.000 0.271 159 S C -1.437 173.213 174.600 0.083 0.000 1.148 159 S CA -0.669 57.572 58.200 0.068 0.000 0.868 159 S CB 1.804 65.037 63.200 0.056 0.000 1.115 159 S HN 0.299 nan 8.310 nan 0.000 0.461 160 L N 1.696 122.968 121.223 0.082 0.000 2.372 160 L HA 0.622 4.961 4.340 -0.002 0.000 0.274 160 L C -0.708 176.214 176.870 0.087 0.000 0.988 160 L CA -0.328 54.567 54.840 0.093 0.000 0.833 160 L CB 1.851 43.971 42.059 0.102 0.000 1.236 160 L HN 0.793 nan 8.230 nan 0.000 0.410 161 E N 3.299 123.554 120.200 0.093 0.000 2.241 161 E HA 0.240 4.589 4.350 -0.002 0.000 0.263 161 E C -1.167 175.490 176.600 0.095 0.000 0.882 161 E CA -0.860 55.590 56.400 0.084 0.000 0.769 161 E CB 2.350 32.093 29.700 0.072 0.000 1.185 161 E HN 0.357 nan 8.360 nan 0.000 0.415 162 E N 2.935 123.187 120.200 0.088 0.000 2.220 162 E HA 0.016 4.365 4.350 -0.002 0.000 0.272 162 E C -0.542 176.104 176.600 0.076 0.000 1.099 162 E CA 0.046 56.501 56.400 0.090 0.000 0.907 162 E CB 0.331 30.078 29.700 0.078 0.000 1.022 162 E HN 0.438 nan 8.360 nan 0.000 0.428 163 K N 1.760 122.212 120.400 0.087 0.000 3.689 163 K HA -0.155 4.164 4.320 -0.002 0.000 0.276 163 K C -2.272 174.361 176.600 0.055 0.000 0.932 163 K CA 0.111 56.436 56.287 0.065 0.000 0.758 163 K CB -1.032 31.489 32.500 0.034 0.000 1.500 163 K HN 0.407 nan 8.250 nan 0.000 0.448 164 P HA -0.069 nan 4.420 nan 0.000 0.268 164 P C 0.504 177.829 177.300 0.042 0.000 1.204 164 P CA -0.290 62.841 63.100 0.052 0.000 0.768 164 P CB 0.951 32.685 31.700 0.057 0.000 0.842 165 L N 2.542 123.784 121.223 0.032 0.000 2.156 165 L HA -0.045 4.295 4.340 -0.002 0.000 0.208 165 L C 1.407 178.293 176.870 0.026 0.000 1.095 165 L CA 1.906 56.762 54.840 0.026 0.000 0.770 165 L CB -0.835 41.236 42.059 0.021 0.000 0.914 165 L HN 0.425 nan 8.230 nan 0.000 0.439 166 Q N 0.357 120.173 119.800 0.027 0.000 2.788 166 Q HA 0.300 4.639 4.340 -0.002 0.000 0.278 166 Q C -2.373 173.645 176.000 0.030 0.000 1.126 166 Q CA -2.237 53.581 55.803 0.025 0.000 1.017 166 Q CB 0.629 29.380 28.738 0.021 0.000 1.219 166 Q HN 0.072 nan 8.270 nan 0.000 0.503 167 P HA -0.095 nan 4.420 nan 0.000 0.260 167 P C -0.131 177.189 177.300 0.033 0.000 1.172 167 P CA 0.241 63.366 63.100 0.042 0.000 0.760 167 P CB 0.758 32.484 31.700 0.043 0.000 0.773 168 K N 0.784 121.207 120.400 0.039 0.000 2.459 168 K HA 0.105 4.424 4.320 -0.002 0.000 0.193 168 K C 0.803 177.415 176.600 0.021 0.000 1.030 168 K CA 0.607 56.910 56.287 0.027 0.000 1.026 168 K CB 0.108 32.626 32.500 0.030 0.000 0.809 168 K HN 0.523 nan 8.250 nan 0.000 0.504 169 S N -0.487 115.236 115.700 0.039 0.000 2.615 169 S HA 0.254 4.724 4.470 -0.002 0.000 0.268 169 S C -0.815 173.804 174.600 0.031 0.000 1.146 169 S CA -0.789 57.443 58.200 0.053 0.000 0.818 169 S CB 0.765 64.028 63.200 0.104 0.000 1.111 169 S HN 0.041 nan 8.310 nan 0.000 0.465 170 N N 0.641 119.328 118.700 -0.022 0.000 2.268 170 N HA 0.180 4.919 4.740 -0.002 0.000 0.204 170 N C -1.252 173.973 175.510 -0.474 0.000 1.124 170 N CA 0.281 53.143 53.050 -0.314 0.000 0.838 170 N CB 0.071 38.154 38.487 -0.674 0.000 0.994 170 N HN 0.528 nan 8.380 nan 0.000 0.489 171 Y N 0.896 121.123 120.300 -0.122 0.000 2.353 171 Y HA 0.436 4.985 4.550 -0.001 0.000 0.340 171 Y C 0.467 176.339 175.900 -0.048 0.000 0.972 171 Y CA -0.866 57.194 58.100 -0.066 0.000 1.157 171 Y CB 1.091 39.612 38.460 0.101 0.000 1.157 171 Y HN -0.076 nan 8.280 nan 0.000 0.495 172 A N 3.314 126.103 122.820 -0.051 0.000 2.354 172 A HA 0.560 4.879 4.320 -0.002 0.000 0.269 172 A C -0.525 176.998 177.584 -0.102 0.000 1.109 172 A CA -0.615 51.381 52.037 -0.069 0.000 0.800 172 A CB 0.350 19.159 19.000 -0.318 0.000 1.045 172 A HN 0.553 nan 8.150 nan 0.000 0.489 173 V N 3.298 123.195 119.914 -0.028 0.000 2.455 173 V HA 0.318 4.437 4.120 -0.002 0.000 0.273 173 V C 1.140 177.125 176.094 -0.183 0.000 1.045 173 V CA 0.269 62.518 62.300 -0.086 0.000 0.976 173 V CB 0.545 32.389 31.823 0.036 0.000 0.993 173 V HN 1.113 nan 8.190 nan 0.000 0.475 174 T N 1.884 116.198 114.554 -0.400 0.000 2.810 174 T HA 0.432 4.781 4.350 -0.002 0.000 0.277 174 T C 0.999 175.618 174.700 -0.136 0.000 0.973 174 T CA -0.001 61.798 62.100 -0.501 0.000 0.949 174 T CB 1.452 69.799 68.868 -0.869 0.000 1.075 174 T HN 0.751 nan 8.240 nan 0.000 0.537 175 G N 0.086 109.017 108.800 0.219 0.000 3.639 175 G HA2 0.441 4.400 3.960 -0.002 0.000 0.279 175 G HA3 0.441 4.400 3.960 -0.002 0.000 0.279 175 G C -0.504 174.583 174.900 0.312 0.000 1.312 175 G CA -0.280 45.059 45.100 0.399 0.000 1.355 175 G HN 0.604 nan 8.290 nan 0.000 0.595 176 L N 0.579 121.671 121.223 -0.219 0.000 2.376 176 L HA 0.725 5.064 4.340 -0.002 0.000 0.275 176 L C -1.783 174.800 176.870 -0.477 0.000 0.987 176 L CA -1.541 53.099 54.840 -0.332 0.000 0.828 176 L CB 1.189 42.764 42.059 -0.807 0.000 1.249 176 L HN 0.125 nan 8.230 nan 0.000 0.409 177 Y N 4.355 124.554 120.300 -0.167 0.000 2.492 177 Y HA 0.672 5.221 4.550 -0.002 0.000 0.346 177 Y C -1.021 174.599 175.900 -0.466 0.000 0.997 177 Y CA -1.040 56.941 58.100 -0.199 0.000 1.025 177 Y CB 1.857 40.196 38.460 -0.202 0.000 1.263 177 Y HN 0.346 nan 8.280 nan 0.000 0.454 178 F N 2.055 121.797 119.950 -0.348 0.000 2.493 178 F HA 0.607 5.133 4.527 -0.002 0.000 0.329 178 F C -0.940 174.529 175.800 -0.551 0.000 1.126 178 F CA -1.344 56.480 58.000 -0.293 0.000 0.937 178 F CB 1.213 40.154 39.000 -0.100 0.000 1.146 178 F HN 0.355 nan 8.300 nan 0.000 0.442 179 Y N 0.956 121.321 120.300 0.108 0.000 2.524 179 Y HA 0.383 4.932 4.550 -0.002 0.000 0.344 179 Y C -0.107 175.829 175.900 0.061 0.000 1.012 179 Y CA -1.313 56.778 58.100 -0.015 0.000 1.068 179 Y CB 1.492 39.913 38.460 -0.065 0.000 1.249 179 Y HN 0.560 nan 8.280 nan 0.000 0.468 180 D N -0.507 120.046 120.400 0.256 0.000 2.423 180 D HA 0.051 4.690 4.640 -0.002 0.000 0.255 180 D C 0.391 176.799 176.300 0.179 0.000 1.174 180 D CA -0.552 53.567 54.000 0.198 0.000 1.008 180 D CB 0.570 41.477 40.800 0.179 0.000 1.101 180 D HN 0.629 nan 8.370 nan 0.000 0.516 181 N N -0.819 117.952 118.700 0.119 0.000 2.348 181 N HA -0.218 4.521 4.740 -0.002 0.000 0.185 181 N C 1.386 176.923 175.510 0.044 0.000 1.019 181 N CA 1.475 54.572 53.050 0.078 0.000 0.880 181 N CB -0.055 38.478 38.487 0.077 0.000 0.965 181 N HN 0.425 nan 8.380 nan 0.000 0.437 182 S N -1.147 114.588 115.700 0.058 0.000 2.547 182 S HA -0.070 4.399 4.470 -0.002 0.000 0.235 182 S C 1.861 176.417 174.600 -0.073 0.000 0.980 182 S CA 0.675 58.871 58.200 -0.006 0.000 0.941 182 S CB -0.378 62.810 63.200 -0.021 0.000 0.763 182 S HN 0.207 nan 8.310 nan 0.000 0.532 183 V N 1.424 121.294 119.914 -0.074 0.000 2.453 183 V HA -0.091 4.029 4.120 -0.002 0.000 0.247 183 V C 2.276 178.155 176.094 -0.359 0.000 1.048 183 V CA 1.690 63.804 62.300 -0.311 0.000 1.049 183 V CB -0.436 30.978 31.823 -0.682 0.000 0.672 183 V HN 0.496 nan 8.190 nan 0.000 0.457 184 V N 0.282 120.081 119.914 -0.192 0.000 2.332 184 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 184 V C 2.567 178.623 176.094 -0.064 0.000 1.055 184 V CA 2.362 64.622 62.300 -0.066 0.000 1.038 184 V CB -0.893 30.929 31.823 -0.001 0.000 0.651 184 V HN 0.648 nan 8.190 nan 0.000 0.450 185 E N 0.353 120.508 120.200 -0.076 0.000 2.047 185 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 185 E C 2.169 178.719 176.600 -0.084 0.000 0.987 185 E CA 1.662 58.024 56.400 -0.063 0.000 0.799 185 E CB -0.368 29.297 29.700 -0.058 0.000 0.752 185 E HN 0.546 nan 8.360 nan 0.000 0.449 186 M N -0.228 119.292 119.600 -0.133 0.000 2.080 186 M HA -0.193 4.286 4.480 -0.002 0.000 0.260 186 M C 2.364 178.608 176.300 -0.094 0.000 1.068 186 M CA 1.848 57.065 55.300 -0.139 0.000 1.109 186 M CB -0.516 31.962 32.600 -0.203 0.000 1.342 186 M HN 0.221 nan 8.290 nan 0.000 0.405 187 A N 0.503 123.264 122.820 -0.098 0.000 1.902 187 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 187 A C 2.124 179.710 177.584 0.003 0.000 1.181 187 A CA 1.806 53.832 52.037 -0.019 0.000 0.623 187 A CB -0.546 18.493 19.000 0.065 0.000 0.818 187 A HN 0.431 nan 8.150 nan 0.000 0.443 188 K N -0.197 120.200 120.400 -0.005 0.000 2.097 188 K HA -0.081 4.238 4.320 -0.002 0.000 0.206 188 K C 0.546 177.141 176.600 -0.008 0.000 1.049 188 K CA 1.361 57.648 56.287 -0.001 0.000 0.933 188 K CB -0.092 32.407 32.500 -0.003 0.000 0.717 188 K HN 0.355 nan 8.250 nan 0.000 0.442 189 N N 0.521 119.208 118.700 -0.021 0.000 2.295 189 N HA 0.068 4.807 4.740 -0.002 0.000 0.221 189 N C -0.429 175.068 175.510 -0.021 0.000 1.129 189 N CA 0.196 53.233 53.050 -0.022 0.000 0.836 189 N CB 0.369 38.838 38.487 -0.031 0.000 1.040 189 N HN 0.117 nan 8.380 nan 0.000 0.494 190 L N 0.584 121.799 121.223 -0.015 0.000 2.375 190 L HA 0.395 4.734 4.340 -0.002 0.000 0.268 190 L C -0.076 176.794 176.870 0.000 0.000 1.058 190 L CA -0.376 54.459 54.840 -0.009 0.000 0.803 190 L CB 1.274 43.331 42.059 -0.004 0.000 1.212 190 L HN -0.136 nan 8.230 nan 0.000 0.451 191 K N 2.748 123.150 120.400 0.003 0.000 2.375 191 K HA 0.497 4.816 4.320 -0.002 0.000 0.249 191 K C -2.472 174.135 176.600 0.011 0.000 0.942 191 K CA -1.821 54.470 56.287 0.007 0.000 0.806 191 K CB 1.541 34.044 32.500 0.005 0.000 1.227 191 K HN 0.334 nan 8.250 nan 0.000 0.430 192 P HA -0.107 nan 4.420 nan 0.000 0.267 192 P C 0.149 177.460 177.300 0.018 0.000 1.195 192 P CA 0.287 63.397 63.100 0.016 0.000 0.773 192 P CB 0.452 32.160 31.700 0.013 0.000 0.837 193 S N 1.415 117.128 115.700 0.022 0.000 2.484 193 S HA 0.288 4.757 4.470 -0.002 0.000 0.256 193 S C 1.438 176.051 174.600 0.021 0.000 1.223 193 S CA 0.081 58.296 58.200 0.025 0.000 1.002 193 S CB -0.582 62.636 63.200 0.031 0.000 1.043 193 S HN 0.454 nan 8.310 nan 0.000 0.517 194 A N 0.140 122.974 122.820 0.023 0.000 2.209 194 A HA 0.095 4.414 4.320 -0.002 0.000 0.212 194 A C 1.786 179.381 177.584 0.019 0.000 1.158 194 A CA 0.374 52.423 52.037 0.020 0.000 0.742 194 A CB -0.646 18.367 19.000 0.021 0.000 0.790 194 A HN 0.738 nan 8.150 nan 0.000 0.472 195 R N -1.687 118.825 120.500 0.020 0.000 2.543 195 R HA 0.399 4.738 4.340 -0.002 0.000 0.323 195 R C 0.927 177.237 176.300 0.017 0.000 1.002 195 R CA 0.403 56.514 56.100 0.018 0.000 1.106 195 R CB 0.042 30.354 30.300 0.020 0.000 1.280 195 R HN 0.529 nan 8.270 nan 0.000 0.549 196 G N 1.561 110.371 108.800 0.016 0.000 2.157 196 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.239 196 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.239 196 G C -0.362 174.546 174.900 0.014 0.000 0.982 196 G CA 0.155 45.264 45.100 0.014 0.000 0.650 196 G HN 0.513 nan 8.290 nan 0.000 0.527 197 E N -0.620 119.590 120.200 0.016 0.000 2.390 197 E HA 0.670 5.020 4.350 -0.002 0.000 0.277 197 E C -0.827 175.785 176.600 0.020 0.000 0.939 197 E CA -1.409 55.001 56.400 0.016 0.000 0.769 197 E CB 1.257 30.966 29.700 0.015 0.000 1.251 197 E HN 0.065 nan 8.360 nan 0.000 0.450 198 L N 2.304 123.539 121.223 0.020 0.000 2.369 198 L HA 0.223 4.562 4.340 -0.002 0.000 0.279 198 L C 0.168 177.058 176.870 0.033 0.000 1.108 198 L CA 0.253 55.109 54.840 0.027 0.000 0.852 198 L CB -0.162 41.914 42.059 0.029 0.000 1.169 198 L HN 0.443 nan 8.230 nan 0.000 0.452 199 E N 3.116 123.341 120.200 0.041 0.000 2.214 199 E HA 0.296 4.645 4.350 -0.002 0.000 0.274 199 E C 1.079 177.717 176.600 0.062 0.000 0.977 199 E CA -0.637 55.792 56.400 0.049 0.000 0.827 199 E CB 1.858 31.591 29.700 0.056 0.000 1.130 199 E HN 0.338 nan 8.360 nan 0.000 0.394 200 I N 0.857 121.460 120.570 0.055 0.000 2.286 200 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 200 I C 1.835 178.020 176.117 0.114 0.000 1.115 200 I CA 1.172 62.503 61.300 0.052 0.000 1.392 200 I CB -1.248 36.711 38.000 -0.069 0.000 1.065 200 I HN 0.388 nan 8.210 nan 0.000 0.418 201 T N 1.037 115.666 114.554 0.125 0.000 2.720 201 T HA -0.165 4.184 4.350 -0.002 0.000 0.268 201 T C 1.535 176.311 174.700 0.128 0.000 1.037 201 T CA 1.583 63.771 62.100 0.148 0.000 1.144 201 T CB -0.247 68.700 68.868 0.131 0.000 0.864 201 T HN 0.325 nan 8.240 nan 0.000 0.444 202 D N 1.141 121.598 120.400 0.096 0.000 2.092 202 D HA -0.060 4.579 4.640 -0.002 0.000 0.193 202 D C 2.169 178.522 176.300 0.088 0.000 0.994 202 D CA 0.894 54.941 54.000 0.077 0.000 0.828 202 D CB -0.376 40.455 40.800 0.052 0.000 0.963 202 D HN 0.336 nan 8.370 nan 0.000 0.450 203 I N 1.308 121.933 120.570 0.091 0.000 2.163 203 I HA -0.288 3.881 4.170 -0.002 0.000 0.243 203 I C 1.874 178.143 176.117 0.254 0.000 1.085 203 I CA 1.056 62.417 61.300 0.102 0.000 1.347 203 I CB -0.398 37.613 38.000 0.018 0.000 1.044 203 I HN -0.027 nan 8.210 nan 0.000 0.408 204 N N 0.769 119.634 118.700 0.275 0.000 2.120 204 N HA -0.185 4.554 4.740 -0.002 0.000 0.188 204 N C 1.902 177.563 175.510 0.252 0.000 1.024 204 N CA 1.161 54.403 53.050 0.319 0.000 0.852 204 N CB -0.465 38.192 38.487 0.284 0.000 1.003 204 N HN 0.296 nan 8.380 nan 0.000 0.424 205 R N 0.664 121.270 120.500 0.176 0.000 2.075 205 R HA 0.089 4.428 4.340 -0.002 0.000 0.232 205 R C 2.149 178.523 176.300 0.124 0.000 1.126 205 R CA 0.705 56.885 56.100 0.133 0.000 0.963 205 R CB -0.232 30.125 30.300 0.095 0.000 0.858 205 R HN 0.166 nan 8.270 nan 0.000 0.435 206 I N -0.123 120.507 120.570 0.100 0.000 2.113 206 I HA -0.409 3.760 4.170 -0.002 0.000 0.242 206 I C 1.881 178.017 176.117 0.032 0.000 1.057 206 I CA 1.832 63.147 61.300 0.026 0.000 1.314 206 I CB -0.591 37.379 38.000 -0.050 0.000 1.022 206 I HN 0.280 nan 8.210 nan 0.000 0.408 207 Y N 0.019 120.346 120.300 0.045 0.000 2.151 207 Y HA -0.331 4.218 4.550 -0.002 0.000 0.284 207 Y C 2.725 178.648 175.900 0.038 0.000 1.166 207 Y CA 2.045 60.175 58.100 0.050 0.000 1.163 207 Y CB -0.298 38.215 38.460 0.087 0.000 0.974 207 Y HN 0.194 nan 8.280 nan 0.000 0.511 208 M N 0.088 119.814 119.600 0.211 0.000 2.132 208 M HA -0.245 4.234 4.480 -0.002 0.000 0.263 208 M C 1.687 178.036 176.300 0.082 0.000 1.065 208 M CA 1.892 57.267 55.300 0.126 0.000 1.122 208 M CB -0.116 32.549 32.600 0.108 0.000 1.365 208 M HN 0.238 nan 8.290 nan 0.000 0.411 209 E N -0.011 120.229 120.200 0.066 0.000 2.265 209 E HA -0.221 4.128 4.350 -0.002 0.000 0.196 209 E C 1.654 178.268 176.600 0.023 0.000 0.996 209 E CA 1.162 57.584 56.400 0.036 0.000 0.832 209 E CB -0.041 29.673 29.700 0.024 0.000 0.756 209 E HN 0.711 nan 8.360 nan 0.000 0.491 210 Q N -0.945 118.869 119.800 0.024 0.000 2.360 210 Q HA 0.120 4.459 4.340 -0.002 0.000 0.202 210 Q C 1.090 177.110 176.000 0.033 0.000 0.915 210 Q CA 0.380 56.189 55.803 0.011 0.000 0.943 210 Q CB 1.000 29.725 28.738 -0.021 0.000 1.064 210 Q HN 0.358 nan 8.270 nan 0.000 0.511 211 G N 1.804 110.635 108.800 0.051 0.000 2.184 211 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.264 211 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.264 211 G C 0.688 175.626 174.900 0.064 0.000 0.975 211 G CA 0.333 45.462 45.100 0.049 0.000 0.642 211 G HN 0.334 nan 8.290 nan 0.000 0.536 212 R N -0.787 119.778 120.500 0.109 0.000 2.480 212 R HA 0.418 4.757 4.340 -0.002 0.000 0.277 212 R C 0.234 176.630 176.300 0.160 0.000 1.008 212 R CA -0.205 55.982 56.100 0.145 0.000 1.090 212 R CB 0.280 30.706 30.300 0.210 0.000 1.234 212 R HN 0.305 nan 8.270 nan 0.000 0.549 213 L N 0.561 121.847 121.223 0.105 0.000 2.276 213 L HA 0.372 4.711 4.340 -0.002 0.000 0.286 213 L C -0.557 176.281 176.870 -0.054 0.000 1.024 213 L CA -0.131 54.725 54.840 0.028 0.000 0.826 213 L CB 1.612 43.718 42.059 0.078 0.000 1.211 213 L HN -0.096 nan 8.230 nan 0.000 0.422 214 S N 3.056 118.681 115.700 -0.126 0.000 2.687 214 S HA 0.766 5.235 4.470 -0.002 0.000 0.283 214 S C -0.753 173.660 174.600 -0.312 0.000 1.170 214 S CA -0.597 57.487 58.200 -0.194 0.000 1.008 214 S CB 1.845 64.925 63.200 -0.201 0.000 1.026 214 S HN 0.416 nan 8.310 nan 0.000 0.541 215 V N 1.822 121.472 119.914 -0.440 0.000 2.447 215 V HA 0.558 4.677 4.120 -0.002 0.000 0.292 215 V C -0.068 175.586 176.094 -0.734 0.000 1.021 215 V CA -0.850 61.055 62.300 -0.659 0.000 0.850 215 V CB 1.106 32.316 31.823 -1.021 0.000 1.005 215 V HN 0.980 nan 8.190 nan 0.000 0.426 216 A N 6.155 128.462 122.820 -0.855 0.000 2.409 216 A HA 0.688 5.007 4.320 -0.002 0.000 0.267 216 A C -0.201 176.944 177.584 -0.731 0.000 1.127 216 A CA -0.148 51.315 52.037 -0.958 0.000 0.795 216 A CB 0.296 18.181 19.000 -1.859 0.000 1.061 216 A HN 0.913 nan 8.150 nan 0.000 0.502 217 M N 3.952 123.254 119.600 -0.498 0.000 2.088 217 M HA 0.469 4.948 4.480 -0.002 0.000 0.346 217 M C -0.837 175.329 176.300 -0.223 0.000 1.111 217 M CA -0.045 55.073 55.300 -0.303 0.000 1.017 217 M CB 0.419 32.888 32.600 -0.219 0.000 1.568 217 M HN 0.697 nan 8.290 nan 0.000 0.445 218 M N 5.013 124.508 119.600 -0.174 0.000 2.152 218 M HA 0.362 4.841 4.480 -0.002 0.000 0.354 218 M C 0.434 176.729 176.300 -0.008 0.000 1.173 218 M CA -0.445 54.617 55.300 -0.397 0.000 1.110 218 M CB 0.640 33.032 32.600 -0.348 0.000 1.366 218 M HN 0.838 nan 8.290 nan 0.000 0.415 219 G N 2.439 111.337 108.800 0.162 0.000 2.695 219 G HA2 0.475 4.434 3.960 -0.002 0.000 0.213 219 G HA3 0.475 4.434 3.960 -0.002 0.000 0.213 219 G C -0.310 174.714 174.900 0.207 0.000 1.406 219 G CA -0.893 44.305 45.100 0.162 0.000 1.049 219 G HN 0.777 nan 8.290 nan 0.000 0.573 220 R N -0.997 119.556 120.500 0.088 0.000 2.640 220 R HA 0.406 4.746 4.340 -0.002 0.000 0.270 220 R C 0.870 177.249 176.300 0.132 0.000 1.024 220 R CA 0.704 56.848 56.100 0.074 0.000 1.085 220 R CB 0.232 30.534 30.300 0.002 0.000 0.963 220 R HN 1.502 nan 8.270 nan 0.000 0.426 221 G N 1.206 110.074 108.800 0.114 0.000 2.259 221 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.217 221 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.217 221 G C -0.558 174.349 174.900 0.012 0.000 1.001 221 G CA -0.088 45.027 45.100 0.025 0.000 0.627 221 G HN 0.617 nan 8.290 nan 0.000 0.501 222 Y N 1.524 121.966 120.300 0.237 0.000 2.361 222 Y HA 0.694 5.243 4.550 -0.002 0.000 0.332 222 Y C 0.610 176.793 175.900 0.471 0.000 1.101 222 Y CA 0.003 58.318 58.100 0.358 0.000 1.137 222 Y CB 1.998 40.708 38.460 0.417 0.000 1.207 222 Y HN 0.499 nan 8.280 nan 0.000 0.463 223 A N 2.743 125.905 122.820 0.569 0.000 2.350 223 A HA 0.696 5.015 4.320 -0.002 0.000 0.324 223 A C -2.111 175.530 177.584 0.094 0.000 1.118 223 A CA -0.573 51.623 52.037 0.265 0.000 0.783 223 A CB 0.778 19.762 19.000 -0.027 0.000 1.236 223 A HN 0.805 nan 8.150 nan 0.000 0.457 224 W N 3.399 124.353 121.300 -0.575 0.000 3.097 224 W HA 0.630 5.289 4.660 -0.001 0.000 0.335 224 W C -2.469 173.713 176.519 -0.561 0.000 1.114 224 W CA -0.702 56.199 57.345 -0.740 0.000 1.231 224 W CB 1.396 30.131 29.460 -1.210 0.000 1.388 224 W HN 0.489 nan 8.180 nan 0.000 0.485 225 L N 5.701 126.318 121.223 -1.010 0.000 2.386 225 L HA 0.297 4.636 4.340 -0.002 0.000 0.271 225 L C -0.730 175.520 176.870 -1.033 0.000 0.993 225 L CA -0.533 53.745 54.840 -0.936 0.000 0.819 225 L CB 1.861 43.610 42.059 -0.517 0.000 1.294 225 L HN 0.456 nan 8.230 nan 0.000 0.414 226 D N 1.985 121.830 120.400 -0.926 0.000 2.467 226 D HA 0.169 4.808 4.640 -0.002 0.000 0.220 226 D C -0.476 175.627 176.300 -0.327 0.000 1.103 226 D CA -0.114 53.559 54.000 -0.545 0.000 0.886 226 D CB 0.972 41.518 40.800 -0.424 0.000 1.025 226 D HN 0.399 nan 8.370 nan 0.000 0.514 227 T N 2.777 117.179 114.554 -0.252 0.000 3.176 227 T HA 0.482 4.831 4.350 -0.002 0.000 0.301 227 T C 0.982 175.600 174.700 -0.136 0.000 1.115 227 T CA -0.469 61.518 62.100 -0.189 0.000 1.027 227 T CB 0.778 69.546 68.868 -0.166 0.000 1.063 227 T HN 0.459 nan 8.240 nan 0.000 0.669 228 G N 1.777 110.489 108.800 -0.146 0.000 3.873 228 G HA2 0.271 4.230 3.960 -0.002 0.000 0.232 228 G HA3 0.271 4.230 3.960 -0.002 0.000 0.232 228 G C 0.350 175.141 174.900 -0.182 0.000 1.097 228 G CA -0.261 44.756 45.100 -0.139 0.000 0.889 228 G HN 0.708 nan 8.290 nan 0.000 0.532 229 T N -3.699 110.745 114.554 -0.183 0.000 2.916 229 T HA 0.439 4.788 4.350 -0.002 0.000 0.292 229 T C 0.885 175.478 174.700 -0.179 0.000 1.055 229 T CA -0.561 61.405 62.100 -0.224 0.000 1.009 229 T CB 1.805 70.584 68.868 -0.149 0.000 1.118 229 T HN -0.013 nan 8.240 nan 0.000 0.497 230 H N 0.426 119.472 119.070 -0.039 0.000 2.352 230 H HA -0.097 4.459 4.556 -0.001 0.000 0.299 230 H C 2.094 177.402 175.328 -0.034 0.000 1.097 230 H CA 2.234 58.265 56.048 -0.028 0.000 1.311 230 H CB -0.179 29.574 29.762 -0.015 0.000 1.377 230 H HN 0.624 nan 8.280 nan 0.000 0.504 231 Q N 0.985 120.831 119.800 0.077 0.000 2.084 231 Q HA -0.112 4.227 4.340 -0.002 0.000 0.202 231 Q C 2.532 178.520 176.000 -0.020 0.000 0.978 231 Q CA 2.010 57.826 55.803 0.022 0.000 0.844 231 Q CB -0.163 28.577 28.738 0.004 0.000 0.898 231 Q HN 0.477 nan 8.270 nan 0.000 0.426 232 S N -0.913 114.754 115.700 -0.054 0.000 2.414 232 S HA -0.064 4.405 4.470 -0.002 0.000 0.227 232 S C 1.805 176.350 174.600 -0.092 0.000 1.022 232 S CA 0.684 58.827 58.200 -0.095 0.000 0.958 232 S CB -0.437 62.677 63.200 -0.142 0.000 0.797 232 S HN 0.347 nan 8.310 nan 0.000 0.493 233 L N 1.800 122.984 121.223 -0.065 0.000 2.012 233 L HA 0.165 4.504 4.340 -0.002 0.000 0.210 233 L C 2.176 179.032 176.870 -0.023 0.000 1.073 233 L CA 1.623 56.436 54.840 -0.046 0.000 0.748 233 L CB -0.767 41.288 42.059 -0.007 0.000 0.891 233 L HN 0.489 nan 8.230 nan 0.000 0.431 234 I N -1.193 119.376 120.570 -0.001 0.000 2.546 234 I HA -0.219 3.950 4.170 -0.002 0.000 0.255 234 I C 2.165 178.278 176.117 -0.007 0.000 1.163 234 I CA 0.864 62.168 61.300 0.006 0.000 1.457 234 I CB 0.032 38.042 38.000 0.017 0.000 1.092 234 I HN 0.421 nan 8.210 nan 0.000 0.434 235 E N 0.751 120.937 120.200 -0.024 0.000 2.072 235 E HA -0.182 4.167 4.350 -0.002 0.000 0.191 235 E C 2.249 178.841 176.600 -0.014 0.000 0.985 235 E CA 1.147 57.531 56.400 -0.026 0.000 0.801 235 E CB -0.116 29.552 29.700 -0.054 0.000 0.750 235 E HN 0.579 nan 8.360 nan 0.000 0.452 236 A N 0.937 123.728 122.820 -0.048 0.000 1.877 236 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 236 A C 2.357 179.942 177.584 0.002 0.000 1.186 236 A CA 1.606 53.619 52.037 -0.039 0.000 0.620 236 A CB -0.525 18.391 19.000 -0.140 0.000 0.822 236 A HN 0.103 nan 8.150 nan 0.000 0.443 237 S N 0.474 116.169 115.700 -0.009 0.000 2.359 237 S HA -0.176 4.293 4.470 -0.002 0.000 0.224 237 S C 1.965 176.539 174.600 -0.042 0.000 1.035 237 S CA 1.472 59.687 58.200 0.026 0.000 1.018 237 S CB -0.491 62.748 63.200 0.065 0.000 0.876 237 S HN 0.657 nan 8.310 nan 0.000 0.448 238 N N 0.711 119.389 118.700 -0.035 0.000 2.166 238 N HA -0.069 4.670 4.740 -0.002 0.000 0.186 238 N C 1.424 176.885 175.510 -0.081 0.000 1.019 238 N CA 0.909 53.915 53.050 -0.074 0.000 0.856 238 N CB -0.488 37.983 38.487 -0.027 0.000 0.993 238 N HN 0.442 nan 8.380 nan 0.000 0.426 239 F N 1.852 121.710 119.950 -0.153 0.000 2.113 239 F HA -0.055 4.471 4.527 -0.002 0.000 0.297 239 F C 2.002 177.677 175.800 -0.209 0.000 1.103 239 F CA 0.906 58.806 58.000 -0.167 0.000 1.248 239 F CB -0.257 38.649 39.000 -0.156 0.000 0.999 239 F HN -0.150 nan 8.300 nan 0.000 0.475 240 I N 1.256 121.600 120.570 -0.376 0.000 2.163 240 I HA -0.278 3.891 4.170 -0.002 0.000 0.243 240 I C 2.786 178.604 176.117 -0.497 0.000 1.085 240 I CA 1.543 62.588 61.300 -0.426 0.000 1.347 240 I CB -2.239 35.729 38.000 -0.052 0.000 1.044 240 I HN 0.285 nan 8.210 nan 0.000 0.408 241 A N 0.249 122.695 122.820 -0.624 0.000 1.902 241 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 241 A C 2.458 179.731 177.584 -0.518 0.000 1.181 241 A CA 2.389 53.861 52.037 -0.942 0.000 0.623 241 A CB -1.056 17.312 19.000 -1.053 0.000 0.818 241 A HN 0.416 nan 8.150 nan 0.000 0.443 242 T N 0.397 114.715 114.554 -0.394 0.000 2.737 242 T HA -0.092 4.257 4.350 -0.002 0.000 0.265 242 T C 1.822 176.351 174.700 -0.284 0.000 1.038 242 T CA 1.419 63.355 62.100 -0.273 0.000 1.144 242 T CB -0.278 68.478 68.868 -0.186 0.000 0.866 242 T HN 0.287 nan 8.240 nan 0.000 0.434 243 I N 1.723 122.034 120.570 -0.431 0.000 2.163 243 I HA -0.121 4.048 4.170 -0.002 0.000 0.243 243 I C 2.454 178.420 176.117 -0.252 0.000 1.085 243 I CA 1.468 62.532 61.300 -0.394 0.000 1.347 243 I CB -1.281 36.300 38.000 -0.699 0.000 1.044 243 I HN 0.409 nan 8.210 nan 0.000 0.408 244 E N 0.250 120.286 120.200 -0.273 0.000 2.077 244 E HA -0.268 4.081 4.350 -0.002 0.000 0.193 244 E C 2.085 178.613 176.600 -0.121 0.000 0.989 244 E CA 1.377 57.668 56.400 -0.182 0.000 0.800 244 E CB -0.133 29.465 29.700 -0.170 0.000 0.746 244 E HN 0.567 nan 8.360 nan 0.000 0.452 245 E N 0.664 120.780 120.200 -0.140 0.000 2.072 245 E HA -0.130 4.219 4.350 -0.002 0.000 0.190 245 E C 2.130 178.695 176.600 -0.057 0.000 0.982 245 E CA 0.536 56.886 56.400 -0.084 0.000 0.803 245 E CB 0.255 29.896 29.700 -0.098 0.000 0.755 245 E HN 0.017 nan 8.360 nan 0.000 0.453 246 R N -0.139 120.317 120.500 -0.075 0.000 2.127 246 R HA 0.041 4.381 4.340 -0.002 0.000 0.217 246 R C 1.649 177.935 176.300 -0.022 0.000 1.074 246 R CA 0.838 56.911 56.100 -0.045 0.000 0.991 246 R CB 0.101 30.370 30.300 -0.051 0.000 0.895 246 R HN 0.333 nan 8.270 nan 0.000 0.450 247 Q N -0.939 118.845 119.800 -0.026 0.000 2.189 247 Q HA 0.177 4.516 4.340 -0.002 0.000 0.223 247 Q C 0.254 176.269 176.000 0.025 0.000 0.828 247 Q CA 0.285 56.091 55.803 0.005 0.000 0.967 247 Q CB 1.415 30.162 28.738 0.015 0.000 1.139 247 Q HN 0.422 nan 8.270 nan 0.000 0.497 248 G N 1.886 110.697 108.800 0.019 0.000 2.221 248 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.265 248 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.265 248 G C -0.271 174.702 174.900 0.121 0.000 1.041 248 G CA 0.728 45.868 45.100 0.067 0.000 0.807 248 G HN 0.264 nan 8.290 nan 0.000 0.502 249 L N -4.078 117.174 121.223 0.048 0.000 2.393 249 L HA 0.902 5.241 4.340 -0.002 0.000 0.260 249 L C -0.243 176.539 176.870 -0.146 0.000 1.002 249 L CA -1.831 53.044 54.840 0.058 0.000 0.818 249 L CB 1.237 43.346 42.059 0.083 0.000 1.369 249 L HN -0.027 nan 8.230 nan 0.000 0.412 250 K N 1.039 121.265 120.400 -0.289 0.000 2.143 250 K HA 0.659 4.978 4.320 -0.002 0.000 0.272 250 K C -1.095 175.424 176.600 -0.135 0.000 1.001 250 K CA -0.852 55.207 56.287 -0.380 0.000 0.915 250 K CB 2.141 34.220 32.500 -0.701 0.000 1.047 250 K HN 0.515 nan 8.250 nan 0.000 0.458 251 V N 2.449 122.315 119.914 -0.080 0.000 2.383 251 V HA 0.018 4.137 4.120 -0.002 0.000 0.275 251 V C 0.217 176.308 176.094 -0.006 0.000 1.036 251 V CA -0.291 62.046 62.300 0.061 0.000 0.889 251 V CB 1.054 32.945 31.823 0.114 0.000 0.985 251 V HN 0.986 nan 8.190 nan 0.000 0.459 252 S N 2.144 117.842 115.700 -0.003 0.000 3.706 252 S HA -0.192 4.277 4.470 -0.002 0.000 0.363 252 S C 0.244 174.713 174.600 -0.220 0.000 0.999 252 S CA 0.646 58.772 58.200 -0.124 0.000 1.143 252 S CB -1.099 61.972 63.200 -0.214 0.000 0.902 252 S HN 1.057 nan 8.310 nan 0.000 0.476 253 C N 2.181 121.374 119.300 -0.179 0.000 2.256 253 C HA 0.476 4.935 4.460 -0.002 0.000 0.333 253 C C -0.511 174.322 174.990 -0.262 0.000 1.183 253 C CA -2.062 56.847 59.018 -0.181 0.000 1.692 253 C CB -0.095 27.503 27.740 -0.236 0.000 2.274 253 C HN 0.383 nan 8.230 nan 0.000 0.509 254 P HA -0.098 nan 4.420 nan 0.000 0.217 254 P C 1.142 177.982 177.300 -0.767 0.000 1.150 254 P CA 1.508 64.119 63.100 -0.815 0.000 0.832 254 P CB 0.243 30.950 31.700 -1.656 0.000 0.787 255 E N -0.256 119.592 120.200 -0.588 0.000 2.077 255 E HA -0.203 4.146 4.350 -0.002 0.000 0.193 255 E C 2.068 178.631 176.600 -0.062 0.000 0.989 255 E CA 1.107 57.365 56.400 -0.238 0.000 0.800 255 E CB -0.671 29.071 29.700 0.069 0.000 0.746 255 E HN 0.421 nan 8.360 nan 0.000 0.452 256 E N 0.595 120.775 120.200 -0.034 0.000 2.077 256 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 256 E C 1.978 178.573 176.600 -0.008 0.000 0.989 256 E CA 1.061 57.494 56.400 0.055 0.000 0.800 256 E CB -0.087 29.674 29.700 0.101 0.000 0.746 256 E HN 0.257 nan 8.360 nan 0.000 0.452 257 I N 1.012 121.502 120.570 -0.134 0.000 2.202 257 I HA -0.227 3.942 4.170 -0.002 0.000 0.242 257 I C 2.614 178.515 176.117 -0.359 0.000 1.091 257 I CA 0.986 62.155 61.300 -0.218 0.000 1.368 257 I CB -0.337 37.531 38.000 -0.221 0.000 1.058 257 I HN 0.191 nan 8.210 nan 0.000 0.410 258 A N 0.495 123.137 122.820 -0.297 0.000 1.978 258 A HA -0.261 4.058 4.320 -0.002 0.000 0.220 258 A C 2.202 179.691 177.584 -0.157 0.000 1.170 258 A CA 1.586 53.456 52.037 -0.278 0.000 0.636 258 A CB -0.845 18.201 19.000 0.076 0.000 0.810 258 A HN 0.487 nan 8.150 nan 0.000 0.448 259 F N 0.300 120.149 119.950 -0.169 0.000 2.149 259 F HA -0.009 4.517 4.527 -0.001 0.000 0.294 259 F C 2.246 177.969 175.800 -0.129 0.000 1.095 259 F CA 1.284 59.228 58.000 -0.093 0.000 1.276 259 F CB -0.111 38.861 39.000 -0.048 0.000 1.023 259 F HN 0.026 nan 8.300 nan 0.000 0.480 260 R N 0.831 121.159 120.500 -0.286 0.000 2.189 260 R HA -0.022 4.317 4.340 -0.002 0.000 0.218 260 R C 1.475 177.560 176.300 -0.359 0.000 1.074 260 R CA 0.853 56.733 56.100 -0.366 0.000 0.991 260 R CB -0.584 29.614 30.300 -0.170 0.000 0.883 260 R HN 0.375 nan 8.270 nan 0.000 0.457 261 K N 0.729 120.867 120.400 -0.438 0.000 2.410 261 K HA 0.096 4.415 4.320 -0.002 0.000 0.200 261 K C -0.201 176.236 176.600 -0.272 0.000 1.023 261 K CA -0.219 55.809 56.287 -0.431 0.000 1.149 261 K CB 0.269 32.322 32.500 -0.745 0.000 0.859 261 K HN 0.011 nan 8.250 nan 0.000 0.514 262 N N 0.283 118.835 118.700 -0.247 0.000 2.741 262 N HA -0.203 4.536 4.740 -0.002 0.000 0.250 262 N C 0.199 175.844 175.510 0.224 0.000 1.115 262 N CA 0.881 53.900 53.050 -0.052 0.000 0.724 262 N CB -1.973 36.494 38.487 -0.033 0.000 1.090 262 N HN 0.352 nan 8.380 nan 0.000 0.558 263 F N 0.069 120.030 119.950 0.019 0.000 2.325 263 F HA 0.039 4.565 4.527 -0.002 0.000 0.299 263 F C 1.570 177.427 175.800 0.096 0.000 1.090 263 F CA 0.290 58.327 58.000 0.061 0.000 1.392 263 F CB 0.106 39.156 39.000 0.083 0.000 1.053 263 F HN 0.157 nan 8.300 nan 0.000 0.521 264 I N -2.098 118.648 120.570 0.294 0.000 3.006 264 I HA 0.403 4.573 4.170 -0.002 0.000 0.306 264 I C -1.224 175.063 176.117 0.283 0.000 1.250 264 I CA -1.339 60.120 61.300 0.264 0.000 0.996 264 I CB 1.953 40.129 38.000 0.294 0.000 1.261 264 I HN -0.182 nan 8.210 nan 0.000 0.442 265 N N 2.985 121.839 118.700 0.257 0.000 2.491 265 N HA 0.546 5.285 4.740 -0.002 0.000 0.279 265 N C 0.731 176.431 175.510 0.316 0.000 1.236 265 N CA -0.195 53.035 53.050 0.299 0.000 0.982 265 N CB 0.930 39.524 38.487 0.178 0.000 1.194 265 N HN 0.807 nan 8.380 nan 0.000 0.582 266 A N -1.048 121.946 122.820 0.290 0.000 2.019 266 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 266 A C 1.875 179.445 177.584 -0.023 0.000 1.164 266 A CA 1.058 53.103 52.037 0.014 0.000 0.644 266 A CB -0.641 18.384 19.000 0.042 0.000 0.805 266 A HN 0.658 nan 8.150 nan 0.000 0.449 267 Q N -0.254 119.573 119.800 0.045 0.000 2.020 267 Q HA -0.191 4.149 4.340 -0.002 0.000 0.198 267 Q C 2.155 178.178 176.000 0.038 0.000 0.974 267 Q CA 1.746 57.569 55.803 0.033 0.000 0.829 267 Q CB -0.492 28.274 28.738 0.046 0.000 0.894 267 Q HN 0.839 nan 8.270 nan 0.000 0.433 268 Q N 0.096 119.939 119.800 0.071 0.000 2.135 268 Q HA -0.114 4.225 4.340 -0.002 0.000 0.204 268 Q C 2.278 178.327 176.000 0.083 0.000 0.981 268 Q CA 1.360 57.216 55.803 0.089 0.000 0.856 268 Q CB -0.132 28.684 28.738 0.131 0.000 0.902 268 Q HN 0.124 nan 8.270 nan 0.000 0.425 269 V N 0.947 120.887 119.914 0.043 0.000 2.261 269 V HA -0.282 3.838 4.120 -0.002 0.000 0.246 269 V C 2.119 178.208 176.094 -0.008 0.000 1.047 269 V CA 1.753 64.046 62.300 -0.010 0.000 1.015 269 V CB -0.460 31.231 31.823 -0.221 0.000 0.642 269 V HN 0.350 nan 8.190 nan 0.000 0.446 270 I N -0.025 120.526 120.570 -0.032 0.000 2.163 270 I HA -0.275 3.895 4.170 -0.002 0.000 0.243 270 I C 2.573 178.698 176.117 0.014 0.000 1.085 270 I CA 1.783 63.073 61.300 -0.017 0.000 1.347 270 I CB -0.496 37.491 38.000 -0.022 0.000 1.044 270 I HN 0.421 nan 8.210 nan 0.000 0.408 271 E N 0.626 120.841 120.200 0.025 0.000 2.110 271 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 271 E C 2.290 178.916 176.600 0.044 0.000 0.988 271 E CA 1.156 57.574 56.400 0.031 0.000 0.804 271 E CB -0.205 29.514 29.700 0.032 0.000 0.745 271 E HN 0.535 nan 8.360 nan 0.000 0.458 272 L N 0.518 121.784 121.223 0.071 0.000 2.217 272 L HA -0.035 4.305 4.340 -0.002 0.000 0.211 272 L C 2.466 179.395 176.870 0.098 0.000 1.107 272 L CA 0.638 55.541 54.840 0.105 0.000 0.783 272 L CB -0.285 41.888 42.059 0.191 0.000 0.919 272 L HN 0.084 nan 8.230 nan 0.000 0.442 273 A N 0.221 123.090 122.820 0.082 0.000 2.168 273 A HA 0.017 4.336 4.320 -0.002 0.000 0.215 273 A C 2.309 179.926 177.584 0.054 0.000 1.152 273 A CA 1.105 53.192 52.037 0.083 0.000 0.716 273 A CB -0.855 18.182 19.000 0.062 0.000 0.794 273 A HN 0.417 nan 8.150 nan 0.000 0.465 274 G N 0.999 109.822 108.800 0.038 0.000 2.511 274 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.216 274 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.216 274 G C -0.241 174.669 174.900 0.017 0.000 1.218 274 G CA 1.238 46.352 45.100 0.023 0.000 0.788 274 G HN 0.500 nan 8.290 nan 0.000 0.560 275 P HA 0.017 nan 4.420 nan 0.000 0.221 275 P C 1.278 178.570 177.300 -0.013 0.000 1.145 275 P CA 0.803 63.901 63.100 -0.004 0.000 0.795 275 P CB -0.076 31.618 31.700 -0.009 0.000 0.775 276 L N -1.389 119.833 121.223 -0.002 0.000 2.700 276 L HA 0.172 4.511 4.340 -0.002 0.000 0.234 276 L C 1.770 178.665 176.870 0.041 0.000 1.156 276 L CA 0.227 55.063 54.840 -0.006 0.000 0.946 276 L CB -0.554 41.485 42.059 -0.033 0.000 1.216 276 L HN -0.038 nan 8.230 nan 0.000 0.493 277 S N -1.018 114.702 115.700 0.033 0.000 2.555 277 S HA -0.066 4.403 4.470 -0.002 0.000 0.230 277 S C 1.601 176.220 174.600 0.032 0.000 0.978 277 S CA 0.419 58.642 58.200 0.039 0.000 0.934 277 S CB -0.141 63.076 63.200 0.027 0.000 0.766 277 S HN 0.395 nan 8.310 nan 0.000 0.533 278 K N 1.454 121.868 120.400 0.022 0.000 2.444 278 K HA 0.142 4.461 4.320 -0.002 0.000 0.193 278 K C 0.048 176.662 176.600 0.023 0.000 1.024 278 K CA 0.206 56.503 56.287 0.017 0.000 1.077 278 K CB 0.012 32.514 32.500 0.004 0.000 0.833 278 K HN 0.766 nan 8.250 nan 0.000 0.517 279 N N -2.215 116.509 118.700 0.040 0.000 3.157 279 N HA 0.101 4.840 4.740 -0.002 0.000 0.291 279 N C -0.358 175.205 175.510 0.088 0.000 1.515 279 N CA -0.703 52.378 53.050 0.051 0.000 0.807 279 N CB 0.343 38.851 38.487 0.036 0.000 1.672 279 N HN -0.357 nan 8.380 nan 0.000 0.592 280 D N -1.271 119.186 120.400 0.094 0.000 2.312 280 D HA -0.051 4.588 4.640 -0.002 0.000 0.211 280 D C 1.006 177.407 176.300 0.168 0.000 0.964 280 D CA 0.793 54.862 54.000 0.114 0.000 0.877 280 D CB -0.276 40.580 40.800 0.092 0.000 0.924 280 D HN 0.534 nan 8.370 nan 0.000 0.515 281 Y N 1.382 121.702 120.300 0.033 0.000 2.114 281 Y HA -0.186 4.363 4.550 -0.002 0.000 0.284 281 Y C 2.464 178.424 175.900 0.100 0.000 1.143 281 Y CA 1.740 59.867 58.100 0.045 0.000 1.135 281 Y CB -0.160 38.300 38.460 0.000 0.000 0.980 281 Y HN 0.006 nan 8.280 nan 0.000 0.499 282 G N -0.113 108.890 108.800 0.338 0.000 2.422 282 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.218 282 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.218 282 G C 1.537 176.536 174.900 0.164 0.000 1.146 282 G CA 1.017 46.250 45.100 0.222 0.000 0.769 282 G HN 0.353 nan 8.290 nan 0.000 0.547 283 K N -0.885 119.602 120.400 0.145 0.000 2.155 283 K HA 0.004 4.323 4.320 -0.002 0.000 0.203 283 K C 2.103 178.759 176.600 0.093 0.000 1.052 283 K CA 0.718 57.061 56.287 0.094 0.000 0.948 283 K CB -0.254 32.293 32.500 0.080 0.000 0.728 283 K HN 0.405 nan 8.250 nan 0.000 0.448 284 Y N 2.003 122.311 120.300 0.013 0.000 2.114 284 Y HA -0.221 4.328 4.550 -0.002 0.000 0.284 284 Y C 1.782 177.661 175.900 -0.034 0.000 1.143 284 Y CA 1.442 59.527 58.100 -0.025 0.000 1.135 284 Y CB -0.250 38.166 38.460 -0.074 0.000 0.980 284 Y HN -0.097 nan 8.280 nan 0.000 0.499 285 L N -0.356 120.932 121.223 0.109 0.000 2.081 285 L HA -0.290 4.049 4.340 -0.002 0.000 0.212 285 L C 2.407 179.196 176.870 -0.135 0.000 1.080 285 L CA 1.382 56.217 54.840 -0.008 0.000 0.754 285 L CB -0.699 41.429 42.059 0.116 0.000 0.893 285 L HN 0.348 nan 8.230 nan 0.000 0.433 286 L N -0.607 120.566 121.223 -0.083 0.000 2.072 286 L HA -0.169 4.170 4.340 -0.002 0.000 0.205 286 L C 2.610 179.398 176.870 -0.136 0.000 1.079 286 L CA 1.224 56.005 54.840 -0.097 0.000 0.752 286 L CB -0.398 41.636 42.059 -0.042 0.000 0.906 286 L HN 0.176 nan 8.230 nan 0.000 0.436 287 K N -0.142 120.164 120.400 -0.157 0.000 2.097 287 K HA -0.207 4.112 4.320 -0.002 0.000 0.206 287 K C 2.132 178.598 176.600 -0.224 0.000 1.049 287 K CA 1.545 57.730 56.287 -0.170 0.000 0.933 287 K CB -0.175 32.222 32.500 -0.171 0.000 0.717 287 K HN 0.268 nan 8.250 nan 0.000 0.442 288 M N 1.376 120.769 119.600 -0.346 0.000 2.108 288 M HA -0.166 4.313 4.480 -0.002 0.000 0.261 288 M C 2.030 178.215 176.300 -0.192 0.000 1.066 288 M CA 1.826 56.940 55.300 -0.310 0.000 1.107 288 M CB -0.175 32.191 32.600 -0.390 0.000 1.356 288 M HN 0.055 nan 8.290 nan 0.000 0.406 289 V N -0.570 119.179 119.914 -0.275 0.000 2.720 289 V HA -0.091 4.028 4.120 -0.002 0.000 0.256 289 V C 1.017 177.062 176.094 -0.081 0.000 1.082 289 V CA 1.766 63.895 62.300 -0.284 0.000 1.101 289 V CB -1.458 30.167 31.823 -0.331 0.000 0.693 289 V HN 0.659 nan 8.190 nan 0.000 0.479 290 K N 0.000 120.355 120.400 -0.075 0.000 2.780 290 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 290 K CA 0.000 56.266 56.287 -0.036 0.000 0.838 290 K CB 0.000 32.476 32.500 -0.039 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543