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 3gfr_1_D DATA FIRST_RESID 3 DATA SEQUENCE MLVINGTPRK HGRTRIAASY IAALYHTDLI DLSEFVLPVF NGEAEQSELL DATA SEQUENCE KVQELKQRVT KADAIVLLSP EYHSGMSGAL KNALDFLSSE QFKYKPVALL DATA SEQUENCE AVAGGGKGGI NALNNMRTVM RGVYANVIPK QLVLLPVHID VENATVAENI DATA SEQUENCE KESIKELVEE LSMFAKAGNP GV 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.302 176.300 0.004 0.000 1.140 3 M CA 0.000 55.307 55.300 0.011 0.000 0.988 3 M CB 0.000 32.608 32.600 0.014 0.000 1.302 4 L N 5.274 126.492 121.223 -0.008 0.000 2.341 4 L HA 0.844 5.184 4.340 0.000 0.000 0.278 4 L C -1.809 175.049 176.870 -0.020 0.000 1.005 4 L CA -0.404 54.423 54.840 -0.021 0.000 0.818 4 L CB 2.086 44.121 42.059 -0.040 0.000 1.259 4 L HN 0.528 nan 8.230 nan 0.000 0.418 5 V N 6.567 126.467 119.914 -0.023 0.000 2.398 5 V HA 0.492 4.612 4.120 0.000 0.000 0.286 5 V C -0.007 176.064 176.094 -0.040 0.000 1.026 5 V CA -0.359 61.929 62.300 -0.021 0.000 0.868 5 V CB 1.587 33.407 31.823 -0.006 0.000 0.982 5 V HN 0.621 nan 8.190 nan 0.000 0.443 6 I N 4.305 124.853 120.570 -0.037 0.000 2.382 6 I HA 0.338 4.508 4.170 0.000 0.000 0.286 6 I C -0.117 175.974 176.117 -0.043 0.000 1.002 6 I CA -0.550 60.718 61.300 -0.054 0.000 1.135 6 I CB 1.617 39.590 38.000 -0.044 0.000 1.288 6 I HN 0.549 nan 8.210 nan 0.000 0.448 7 N N 4.881 123.556 118.700 -0.042 0.000 2.401 7 N HA 0.161 4.901 4.740 0.000 0.000 0.255 7 N C 0.915 176.401 175.510 -0.040 0.000 1.110 7 N CA -0.068 52.962 53.050 -0.033 0.000 0.949 7 N CB 1.466 39.944 38.487 -0.016 0.000 1.110 7 N HN 0.737 nan 8.380 nan 0.000 0.490 8 G N 1.934 110.697 108.800 -0.061 0.000 2.985 8 G HA2 -0.055 3.905 3.960 0.000 0.000 0.209 8 G HA3 -0.055 3.905 3.960 0.000 0.000 0.209 8 G C 0.431 175.265 174.900 -0.111 0.000 1.165 8 G CA 0.050 45.102 45.100 -0.080 0.000 0.776 8 G HN 0.549 nan 8.290 nan 0.000 0.541 9 T N 1.229 115.726 114.554 -0.096 0.000 2.771 9 T HA 0.458 4.808 4.350 0.000 0.000 0.291 9 T C -1.643 173.043 174.700 -0.023 0.000 0.954 9 T CA -1.603 60.439 62.100 -0.097 0.000 1.045 9 T CB 1.945 70.757 68.868 -0.092 0.000 0.917 9 T HN -0.090 nan 8.240 nan 0.000 0.484 10 P HA 0.145 nan 4.420 nan 0.000 0.245 10 P C -0.020 177.297 177.300 0.028 0.000 1.206 10 P CA 0.221 63.352 63.100 0.052 0.000 0.781 10 P CB 0.257 32.014 31.700 0.095 0.000 0.994 11 R N 0.758 121.240 120.500 -0.029 0.000 2.234 11 R HA 0.220 4.560 4.340 0.000 0.000 0.324 11 R C 0.994 177.207 176.300 -0.146 0.000 1.054 11 R CA -0.261 55.738 56.100 -0.167 0.000 0.912 11 R CB 0.700 30.733 30.300 -0.445 0.000 1.030 11 R HN 0.084 nan 8.270 nan 0.000 0.455 12 K N 1.595 121.986 120.400 -0.014 0.000 2.280 12 K HA -0.135 4.186 4.320 0.000 0.000 0.202 12 K C 1.161 177.808 176.600 0.079 0.000 1.047 12 K CA 1.123 57.446 56.287 0.061 0.000 0.942 12 K CB 0.034 32.606 32.500 0.120 0.000 0.739 12 K HN 0.667 nan 8.250 nan 0.000 0.457 13 H N -1.444 117.650 119.070 0.041 0.000 2.505 13 H HA 0.247 4.803 4.556 0.000 0.000 0.286 13 H C 0.320 175.672 175.328 0.040 0.000 1.072 13 H CA -0.368 55.701 56.048 0.035 0.000 1.141 13 H CB -0.238 29.541 29.762 0.029 0.000 1.550 13 H HN -0.027 nan 8.280 nan 0.000 0.547 14 G N 1.184 109.872 108.800 -0.186 0.000 2.432 14 G HA2 0.146 4.106 3.960 0.000 0.000 0.257 14 G HA3 0.146 4.106 3.960 0.000 0.000 0.257 14 G C 0.717 175.603 174.900 -0.025 0.000 1.238 14 G CA -0.721 44.306 45.100 -0.123 0.000 0.838 14 G HN 0.279 nan 8.290 nan 0.000 0.547 15 R N 0.667 121.166 120.500 -0.001 0.000 2.096 15 R HA -0.091 4.249 4.340 0.000 0.000 0.235 15 R C 2.633 178.935 176.300 0.002 0.000 1.127 15 R CA 1.731 57.838 56.100 0.012 0.000 0.968 15 R CB -0.360 29.952 30.300 0.020 0.000 0.861 15 R HN 0.558 nan 8.270 nan 0.000 0.440 16 T N 0.622 115.167 114.554 -0.015 0.000 2.833 16 T HA -0.157 4.193 4.350 0.000 0.000 0.269 16 T C 1.717 176.411 174.700 -0.010 0.000 1.054 16 T CA 1.174 63.260 62.100 -0.024 0.000 1.135 16 T CB -0.146 68.685 68.868 -0.062 0.000 0.869 16 T HN 0.302 nan 8.240 nan 0.000 0.466 17 R N 0.559 121.054 120.500 -0.008 0.000 2.092 17 R HA 0.043 4.383 4.340 0.000 0.000 0.231 17 R C 2.279 178.597 176.300 0.029 0.000 1.119 17 R CA 1.035 57.140 56.100 0.008 0.000 0.970 17 R CB -0.316 29.988 30.300 0.006 0.000 0.864 17 R HN 0.390 nan 8.270 nan 0.000 0.440 18 I N 0.478 121.066 120.570 0.031 0.000 2.252 18 I HA -0.206 3.965 4.170 0.000 0.000 0.245 18 I C 2.486 178.643 176.117 0.068 0.000 1.102 18 I CA 1.284 62.612 61.300 0.046 0.000 1.385 18 I CB -0.375 37.644 38.000 0.032 0.000 1.064 18 I HN 0.258 nan 8.210 nan 0.000 0.414 19 A N 0.672 123.521 122.820 0.048 0.000 1.968 19 A HA -0.029 4.291 4.320 0.000 0.000 0.217 19 A C 2.521 180.176 177.584 0.119 0.000 1.169 19 A CA 1.527 53.604 52.037 0.067 0.000 0.638 19 A CB -0.616 18.398 19.000 0.023 0.000 0.812 19 A HN 0.417 nan 8.150 nan 0.000 0.446 20 A N 0.537 123.401 122.820 0.072 0.000 1.855 20 A HA -0.086 4.234 4.320 0.000 0.000 0.215 20 A C 2.523 180.153 177.584 0.076 0.000 1.191 20 A CA 2.281 54.354 52.037 0.060 0.000 0.613 20 A CB -1.052 17.961 19.000 0.023 0.000 0.829 20 A HN 0.955 nan 8.150 nan 0.000 0.442 21 S N -1.483 114.262 115.700 0.075 0.000 2.399 21 S HA -0.238 4.233 4.470 0.000 0.000 0.231 21 S C 1.902 176.549 174.600 0.078 0.000 1.022 21 S CA 1.435 59.672 58.200 0.061 0.000 0.983 21 S CB -0.853 62.379 63.200 0.054 0.000 0.803 21 S HN 0.649 nan 8.310 nan 0.000 0.480 22 Y N 2.474 122.781 120.300 0.012 0.000 2.145 22 Y HA -0.042 4.508 4.550 0.000 0.000 0.286 22 Y C 1.949 177.874 175.900 0.041 0.000 1.145 22 Y CA 1.487 59.594 58.100 0.013 0.000 1.148 22 Y CB -0.419 38.055 38.460 0.022 0.000 0.981 22 Y HN 0.231 nan 8.280 nan 0.000 0.507 23 I N 0.224 120.873 120.570 0.132 0.000 2.226 23 I HA -0.296 3.874 4.170 0.000 0.000 0.245 23 I C 2.697 178.864 176.117 0.083 0.000 1.100 23 I CA 1.178 62.565 61.300 0.145 0.000 1.374 23 I CB -0.836 37.260 38.000 0.160 0.000 1.057 23 I HN 0.346 nan 8.210 nan 0.000 0.413 24 A N 0.830 123.662 122.820 0.021 0.000 1.902 24 A HA -0.138 4.183 4.320 0.000 0.000 0.217 24 A C 2.531 180.061 177.584 -0.091 0.000 1.181 24 A CA 1.921 53.954 52.037 -0.006 0.000 0.623 24 A CB -0.743 18.255 19.000 -0.005 0.000 0.818 24 A HN 0.436 nan 8.150 nan 0.000 0.443 25 A N -0.625 122.098 122.820 -0.162 0.000 1.872 25 A HA 0.051 4.371 4.320 0.000 0.000 0.214 25 A C 2.200 179.496 177.584 -0.480 0.000 1.187 25 A CA 1.386 53.265 52.037 -0.263 0.000 0.614 25 A CB -0.603 18.275 19.000 -0.203 0.000 0.826 25 A HN 0.563 nan 8.150 nan 0.000 0.442 26 L N -2.024 118.872 121.223 -0.545 0.000 2.141 26 L HA -0.074 4.267 4.340 0.000 0.000 0.209 26 L C 1.383 177.772 176.870 -0.802 0.000 1.094 26 L CA 1.267 55.656 54.840 -0.751 0.000 0.763 26 L CB -0.049 41.402 42.059 -1.012 0.000 0.908 26 L HN 0.528 nan 8.230 nan 0.000 0.437 27 Y N -1.356 118.774 120.300 -0.282 0.000 2.607 27 Y HA 0.228 4.778 4.550 0.000 0.000 0.266 27 Y C 0.093 176.003 175.900 0.017 0.000 1.178 27 Y CA -0.838 57.212 58.100 -0.082 0.000 1.226 27 Y CB -0.251 38.181 38.460 -0.046 0.000 1.144 27 Y HN 0.138 nan 8.280 nan 0.000 0.528 28 H N 0.559 119.641 119.070 0.019 0.000 2.592 28 H HA -0.154 4.402 4.556 0.000 0.000 0.323 28 H C 0.430 175.776 175.328 0.030 0.000 1.117 28 H CA 1.074 57.127 56.048 0.009 0.000 1.120 28 H CB -1.468 28.293 29.762 -0.002 0.000 1.561 28 H HN 0.436 nan 8.280 nan 0.000 0.409 29 T N -2.011 112.596 114.554 0.089 0.000 2.949 29 T HA 0.384 4.735 4.350 0.000 0.000 0.287 29 T C 0.166 174.885 174.700 0.032 0.000 1.034 29 T CA -1.135 61.003 62.100 0.063 0.000 1.018 29 T CB 2.730 71.628 68.868 0.049 0.000 1.135 29 T HN 0.127 nan 8.240 nan 0.000 0.532 30 D N 0.843 121.253 120.400 0.017 0.000 2.304 30 D HA 0.425 5.065 4.640 0.000 0.000 0.247 30 D C -0.668 175.622 176.300 -0.017 0.000 1.089 30 D CA -0.229 53.770 54.000 -0.001 0.000 0.910 30 D CB 1.629 42.423 40.800 -0.010 0.000 1.199 30 D HN 0.440 nan 8.370 nan 0.000 0.426 31 L N 2.667 123.877 121.223 -0.023 0.000 2.381 31 L HA 0.454 4.795 4.340 0.000 0.000 0.274 31 L C -1.222 175.607 176.870 -0.068 0.000 0.988 31 L CA -0.449 54.370 54.840 -0.035 0.000 0.824 31 L CB 1.411 43.463 42.059 -0.012 0.000 1.263 31 L HN 0.296 nan 8.230 nan 0.000 0.410 32 I N 4.483 124.980 120.570 -0.122 0.000 2.328 32 I HA 0.280 4.450 4.170 0.000 0.000 0.287 32 I C -0.842 175.191 176.117 -0.141 0.000 1.012 32 I CA -0.449 60.710 61.300 -0.235 0.000 1.195 32 I CB 1.448 39.184 38.000 -0.439 0.000 1.350 32 I HN 0.571 nan 8.210 nan 0.000 0.464 33 D N 6.926 127.300 120.400 -0.043 0.000 2.412 33 D HA 0.161 4.801 4.640 0.000 0.000 0.224 33 D C 0.651 177.009 176.300 0.097 0.000 1.093 33 D CA -0.469 53.547 54.000 0.026 0.000 0.850 33 D CB 1.438 42.269 40.800 0.051 0.000 1.046 33 D HN 0.249 nan 8.370 nan 0.000 0.507 34 L N 3.143 124.407 121.223 0.069 0.000 2.450 34 L HA -0.101 4.239 4.340 0.000 0.000 0.224 34 L C 2.349 179.289 176.870 0.117 0.000 1.149 34 L CA 1.122 56.038 54.840 0.127 0.000 0.816 34 L CB -1.003 41.103 42.059 0.078 0.000 0.932 34 L HN 0.500 nan 8.230 nan 0.000 0.449 35 S N -0.817 114.933 115.700 0.082 0.000 2.481 35 S HA -0.101 4.369 4.470 0.000 0.000 0.231 35 S C 1.242 175.891 174.600 0.080 0.000 0.996 35 S CA 0.915 59.156 58.200 0.068 0.000 0.942 35 S CB -0.168 63.058 63.200 0.043 0.000 0.768 35 S HN 0.731 nan 8.310 nan 0.000 0.520 36 E N -1.181 119.083 120.200 0.107 0.000 2.702 36 E HA 0.219 4.569 4.350 0.000 0.000 0.225 36 E C -0.113 176.560 176.600 0.121 0.000 0.942 36 E CA -0.521 55.934 56.400 0.093 0.000 1.210 36 E CB -0.422 29.325 29.700 0.078 0.000 1.143 36 E HN 0.455 nan 8.360 nan 0.000 0.544 37 F N 2.903 122.859 119.950 0.011 0.000 2.894 37 F HA 0.250 4.777 4.527 0.000 0.000 0.310 37 F C -0.202 175.603 175.800 0.007 0.000 1.204 37 F CA -0.684 57.318 58.000 0.004 0.000 1.290 37 F CB 0.475 39.477 39.000 0.003 0.000 1.317 37 F HN -0.246 nan 8.300 nan 0.000 0.545 38 V N 4.342 124.248 119.914 -0.013 0.000 2.425 38 V HA -0.040 4.081 4.120 0.000 0.000 0.276 38 V C 0.576 176.634 176.094 -0.060 0.000 1.017 38 V CA 0.177 62.480 62.300 0.005 0.000 1.062 38 V CB -0.170 31.655 31.823 0.005 0.000 0.997 38 V HN 0.336 nan 8.190 nan 0.000 0.476 39 L N 7.820 129.058 121.223 0.024 0.000 2.416 39 L HA 0.556 4.897 4.340 0.000 0.000 0.262 39 L C -1.630 175.290 176.870 0.084 0.000 1.093 39 L CA -1.679 53.162 54.840 0.001 0.000 0.801 39 L CB 1.336 43.434 42.059 0.064 0.000 1.191 39 L HN 0.464 nan 8.230 nan 0.000 0.459 40 P HA 0.159 nan 4.420 nan 0.000 0.278 40 P C -0.895 176.598 177.300 0.322 0.000 1.266 40 P CA -0.440 62.762 63.100 0.171 0.000 0.807 40 P CB 0.893 32.679 31.700 0.144 0.000 1.094 41 V N 2.110 122.159 119.914 0.225 0.000 2.521 41 V HA -0.039 4.081 4.120 0.000 0.000 0.286 41 V C 0.840 177.059 176.094 0.209 0.000 1.034 41 V CA -0.107 62.318 62.300 0.209 0.000 1.045 41 V CB -1.030 30.861 31.823 0.114 0.000 0.974 41 V HN 0.455 nan 8.190 nan 0.000 0.480 42 F N 6.528 126.434 119.950 -0.073 0.000 2.629 42 F HA 0.079 4.607 4.527 0.000 0.000 0.377 42 F C 1.101 176.807 175.800 -0.157 0.000 1.101 42 F CA 0.374 58.126 58.000 -0.413 0.000 1.301 42 F CB 0.476 38.941 39.000 -0.892 0.000 1.062 42 F HN 0.739 nan 8.300 nan 0.000 0.583 43 N N 2.570 120.713 118.700 -0.928 0.000 2.082 43 N HA 0.185 4.925 4.740 0.000 0.000 0.228 43 N C 0.843 175.870 175.510 -0.804 0.000 1.341 43 N CA 0.237 52.892 53.050 -0.658 0.000 0.873 43 N CB 0.395 38.720 38.487 -0.270 0.000 1.137 43 N HN 0.959 nan 8.380 nan 0.000 0.505 44 G N 0.012 107.938 108.800 -1.457 0.000 2.189 44 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 44 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 44 G C -0.456 174.284 174.900 -0.266 0.000 0.975 44 G CA 0.447 45.115 45.100 -0.721 0.000 0.644 44 G HN 0.415 nan 8.290 nan 0.000 0.537 45 E N -0.123 119.936 120.200 -0.236 0.000 2.343 45 E HA 0.545 4.895 4.350 0.000 0.000 0.269 45 E C 1.434 178.026 176.600 -0.014 0.000 1.047 45 E CA 0.175 56.521 56.400 -0.089 0.000 0.874 45 E CB 1.121 30.777 29.700 -0.073 0.000 1.033 45 E HN 0.428 nan 8.360 nan 0.000 0.409 46 A N 3.352 126.178 122.820 0.010 0.000 2.015 46 A HA -0.197 4.124 4.320 0.000 0.000 0.219 46 A C 1.733 179.343 177.584 0.044 0.000 1.163 46 A CA 1.355 53.415 52.037 0.039 0.000 0.646 46 A CB -0.361 18.657 19.000 0.030 0.000 0.806 46 A HN 0.669 nan 8.150 nan 0.000 0.448 47 E N -0.032 120.184 120.200 0.027 0.000 2.171 47 E HA -0.261 4.090 4.350 0.000 0.000 0.197 47 E C 2.072 178.696 176.600 0.040 0.000 0.997 47 E CA 1.538 57.953 56.400 0.025 0.000 0.810 47 E CB -0.229 29.479 29.700 0.013 0.000 0.738 47 E HN 0.751 nan 8.360 nan 0.000 0.467 48 Q N 0.082 119.926 119.800 0.074 0.000 2.230 48 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 48 Q C 1.753 177.810 176.000 0.094 0.000 0.963 48 Q CA 0.815 56.685 55.803 0.113 0.000 0.866 48 Q CB 0.156 29.059 28.738 0.275 0.000 0.931 48 Q HN 0.094 nan 8.270 nan 0.000 0.452 49 S N 0.793 116.562 115.700 0.114 0.000 2.660 49 S HA -0.042 4.428 4.470 0.000 0.000 0.228 49 S C 0.545 175.173 174.600 0.046 0.000 0.966 49 S CA 0.646 58.905 58.200 0.099 0.000 0.940 49 S CB -0.023 63.245 63.200 0.114 0.000 0.773 49 S HN 0.342 nan 8.310 nan 0.000 0.535 50 E N -0.158 120.057 120.200 0.025 0.000 2.715 50 E HA 0.227 4.577 4.350 0.000 0.000 0.224 50 E C -0.381 176.211 176.600 -0.013 0.000 0.962 50 E CA -0.200 56.204 56.400 0.007 0.000 1.145 50 E CB 0.554 30.261 29.700 0.010 0.000 1.083 50 E HN 0.203 nan 8.360 nan 0.000 0.506 51 L N 1.364 122.570 121.223 -0.028 0.000 2.454 51 L HA 0.241 4.581 4.340 0.000 0.000 0.256 51 L C -0.857 175.961 176.870 -0.086 0.000 1.136 51 L CA -0.639 54.169 54.840 -0.052 0.000 0.804 51 L CB 0.633 42.660 42.059 -0.054 0.000 1.181 51 L HN -0.082 nan 8.230 nan 0.000 0.469 52 L N 2.982 124.145 121.223 -0.100 0.000 2.260 52 L HA 0.367 4.707 4.340 0.000 0.000 0.289 52 L C -0.220 176.522 176.870 -0.213 0.000 1.057 52 L CA -0.174 54.581 54.840 -0.142 0.000 0.811 52 L CB 0.042 42.029 42.059 -0.120 0.000 1.184 52 L HN 0.655 nan 8.230 nan 0.000 0.429 53 K N 2.347 122.562 120.400 -0.308 0.000 2.842 53 K HA 0.355 4.675 4.320 0.000 0.000 0.176 53 K C 0.039 176.545 176.600 -0.156 0.000 1.080 53 K CA -0.378 55.754 56.287 -0.260 0.000 0.954 53 K CB 1.074 33.324 32.500 -0.418 0.000 1.203 53 K HN 0.224 nan 8.250 nan 0.000 0.611 54 V N 1.183 120.999 119.914 -0.162 0.000 2.446 54 V HA -0.165 3.955 4.120 0.000 0.000 0.244 54 V C 2.290 178.362 176.094 -0.036 0.000 1.039 54 V CA 1.359 63.556 62.300 -0.171 0.000 1.045 54 V CB -0.331 31.326 31.823 -0.275 0.000 0.681 54 V HN 0.594 nan 8.190 nan 0.000 0.459 55 Q N -0.114 119.675 119.800 -0.019 0.000 2.170 55 Q HA -0.259 4.081 4.340 0.000 0.000 0.203 55 Q C 2.282 178.300 176.000 0.030 0.000 0.976 55 Q CA 1.851 57.660 55.803 0.010 0.000 0.858 55 Q CB -0.092 28.649 28.738 0.004 0.000 0.907 55 Q HN 0.733 nan 8.270 nan 0.000 0.433 56 E N 0.561 120.796 120.200 0.058 0.000 2.072 56 E HA -0.198 4.152 4.350 0.000 0.000 0.190 56 E C 1.977 178.648 176.600 0.118 0.000 0.982 56 E CA 0.563 57.026 56.400 0.105 0.000 0.803 56 E CB 0.021 29.824 29.700 0.171 0.000 0.755 56 E HN 0.223 nan 8.360 nan 0.000 0.453 57 L N 1.632 122.961 121.223 0.176 0.000 2.012 57 L HA -0.201 4.140 4.340 0.000 0.000 0.210 57 L C 2.000 178.865 176.870 -0.008 0.000 1.073 57 L CA 1.952 56.836 54.840 0.074 0.000 0.748 57 L CB -0.303 41.840 42.059 0.141 0.000 0.891 57 L HN -0.008 nan 8.230 nan 0.000 0.431 58 K N -0.671 119.735 120.400 0.009 0.000 2.026 58 K HA -0.242 4.078 4.320 0.000 0.000 0.208 58 K C 2.062 178.630 176.600 -0.054 0.000 1.048 58 K CA 1.741 58.013 56.287 -0.025 0.000 0.929 58 K CB -0.285 32.220 32.500 0.008 0.000 0.713 58 K HN 0.574 nan 8.250 nan 0.000 0.439 59 Q N 1.151 120.935 119.800 -0.026 0.000 2.230 59 Q HA -0.078 4.263 4.340 0.000 0.000 0.202 59 Q C 1.788 177.761 176.000 -0.046 0.000 0.963 59 Q CA 1.337 57.122 55.803 -0.030 0.000 0.866 59 Q CB 0.016 28.749 28.738 -0.008 0.000 0.931 59 Q HN 0.102 nan 8.270 nan 0.000 0.452 60 R N -0.451 120.019 120.500 -0.051 0.000 2.153 60 R HA 0.081 4.421 4.340 0.000 0.000 0.218 60 R C 2.028 178.264 176.300 -0.107 0.000 1.072 60 R CA 1.007 57.066 56.100 -0.068 0.000 0.990 60 R CB 0.062 30.318 30.300 -0.074 0.000 0.889 60 R HN 0.155 nan 8.270 nan 0.000 0.452 61 V N -0.281 119.542 119.914 -0.151 0.000 2.407 61 V HA -0.171 3.949 4.120 0.000 0.000 0.245 61 V C 1.900 177.844 176.094 -0.251 0.000 1.041 61 V CA 1.972 64.123 62.300 -0.249 0.000 1.040 61 V CB -0.245 31.336 31.823 -0.403 0.000 0.671 61 V HN 0.354 nan 8.190 nan 0.000 0.455 62 T N 0.219 114.657 114.554 -0.194 0.000 2.746 62 T HA -0.238 4.112 4.350 0.000 0.000 0.267 62 T C 1.918 176.567 174.700 -0.086 0.000 1.039 62 T CA 1.947 63.964 62.100 -0.138 0.000 1.142 62 T CB -0.230 68.584 68.868 -0.091 0.000 0.866 62 T HN 0.562 nan 8.240 nan 0.000 0.444 63 K N 1.516 121.874 120.400 -0.069 0.000 2.211 63 K HA 0.149 4.469 4.320 0.000 0.000 0.203 63 K C 0.952 177.530 176.600 -0.037 0.000 1.050 63 K CA 0.534 56.796 56.287 -0.042 0.000 0.945 63 K CB -0.179 32.301 32.500 -0.033 0.000 0.732 63 K HN 0.267 nan 8.250 nan 0.000 0.451 64 A N 2.734 125.522 122.820 -0.053 0.000 2.511 64 A HA 0.004 4.324 4.320 0.000 0.000 0.242 64 A C 0.500 178.072 177.584 -0.020 0.000 1.069 64 A CA 0.086 52.101 52.037 -0.037 0.000 0.763 64 A CB 0.273 19.243 19.000 -0.050 0.000 1.001 64 A HN 0.611 nan 8.150 nan 0.000 0.498 65 D N 1.011 121.410 120.400 -0.002 0.000 2.249 65 D HA 0.285 4.925 4.640 0.000 0.000 0.205 65 D C 0.471 176.787 176.300 0.026 0.000 0.962 65 D CA 1.157 55.165 54.000 0.014 0.000 0.860 65 D CB -0.033 40.777 40.800 0.016 0.000 0.955 65 D HN 0.746 nan 8.370 nan 0.000 0.505 66 A N -0.310 122.521 122.820 0.019 0.000 2.574 66 A HA 0.649 4.969 4.320 0.000 0.000 0.297 66 A C -1.414 176.179 177.584 0.016 0.000 1.062 66 A CA -0.798 51.255 52.037 0.027 0.000 0.686 66 A CB 1.364 20.382 19.000 0.030 0.000 1.285 66 A HN 0.115 nan 8.150 nan 0.000 0.403 67 I N 1.644 122.231 120.570 0.027 0.000 2.498 67 I HA 0.391 4.561 4.170 0.000 0.000 0.290 67 I C -0.842 175.283 176.117 0.013 0.000 1.032 67 I CA -1.023 60.293 61.300 0.026 0.000 1.073 67 I CB 2.187 40.230 38.000 0.072 0.000 1.251 67 I HN 0.334 nan 8.210 nan 0.000 0.426 68 V N 6.929 126.840 119.914 -0.006 0.000 2.348 68 V HA 0.246 4.366 4.120 0.000 0.000 0.270 68 V C -0.204 175.881 176.094 -0.015 0.000 1.037 68 V CA -0.488 61.800 62.300 -0.020 0.000 0.872 68 V CB 1.380 33.183 31.823 -0.034 0.000 1.002 68 V HN 0.373 nan 8.190 nan 0.000 0.464 69 L N 7.272 128.482 121.223 -0.021 0.000 2.264 69 L HA 0.551 4.891 4.340 0.000 0.000 0.287 69 L C -0.514 176.330 176.870 -0.044 0.000 1.039 69 L CA 0.159 54.983 54.840 -0.027 0.000 0.829 69 L CB 0.859 42.898 42.059 -0.034 0.000 1.211 69 L HN 0.465 nan 8.230 nan 0.000 0.427 70 L N 3.626 124.823 121.223 -0.044 0.000 2.322 70 L HA 0.768 5.108 4.340 0.000 0.000 0.279 70 L C 0.179 177.003 176.870 -0.077 0.000 1.036 70 L CA 0.039 54.847 54.840 -0.053 0.000 0.807 70 L CB 1.795 43.832 42.059 -0.037 0.000 1.226 70 L HN 0.579 nan 8.230 nan 0.000 0.433 71 S N 2.055 117.697 115.700 -0.097 0.000 2.535 71 S HA 0.732 5.202 4.470 0.000 0.000 0.272 71 S C -2.926 171.566 174.600 -0.180 0.000 1.149 71 S CA -1.083 57.027 58.200 -0.150 0.000 0.888 71 S CB 1.981 65.092 63.200 -0.149 0.000 1.110 71 S HN 0.250 nan 8.310 nan 0.000 0.463 72 P HA 0.291 nan 4.420 nan 0.000 0.276 72 P C -1.178 175.946 177.300 -0.292 0.000 1.244 72 P CA -0.311 62.606 63.100 -0.306 0.000 0.801 72 P CB 0.317 31.694 31.700 -0.538 0.000 1.006 73 E N 1.433 121.572 120.200 -0.102 0.000 2.052 73 E HA 0.132 4.482 4.350 0.000 0.000 0.283 73 E C -1.171 175.525 176.600 0.160 0.000 1.071 73 E CA -0.241 56.151 56.400 -0.013 0.000 0.851 73 E CB -0.266 29.445 29.700 0.018 0.000 1.066 73 E HN 0.420 nan 8.360 nan 0.000 0.396 74 Y N 4.218 124.453 120.300 -0.108 0.000 2.369 74 Y HA 0.157 4.707 4.550 0.000 0.000 0.337 74 Y C -0.064 175.735 175.900 -0.169 0.000 0.961 74 Y CA -1.512 56.446 58.100 -0.237 0.000 1.186 74 Y CB 0.859 39.186 38.460 -0.222 0.000 1.139 74 Y HN 0.657 nan 8.280 nan 0.000 0.494 75 H N 1.157 120.306 119.070 0.131 0.000 2.692 75 H HA -0.187 4.369 4.556 0.000 0.000 0.316 75 H C 0.657 176.018 175.328 0.055 0.000 1.176 75 H CA 0.591 56.678 56.048 0.065 0.000 1.142 75 H CB -1.788 28.002 29.762 0.046 0.000 1.475 75 H HN 0.827 nan 8.280 nan 0.000 0.423 76 S N -2.428 113.351 115.700 0.131 0.000 3.635 76 S HA -0.116 4.354 4.470 0.000 0.000 0.328 76 S C 1.026 175.660 174.600 0.057 0.000 1.135 76 S CA 1.167 59.413 58.200 0.076 0.000 0.942 76 S CB -0.996 62.243 63.200 0.065 0.000 0.930 76 S HN 1.293 nan 8.310 nan 0.000 0.512 77 G N 0.059 108.895 108.800 0.060 0.000 2.660 77 G HA2 0.648 4.608 3.960 0.000 0.000 0.290 77 G HA3 0.648 4.608 3.960 0.000 0.000 0.290 77 G C -0.399 174.495 174.900 -0.009 0.000 1.432 77 G CA -0.492 44.624 45.100 0.027 0.000 0.807 77 G HN 0.527 nan 8.290 nan 0.000 0.485 78 M N 0.586 120.159 119.600 -0.045 0.000 2.219 78 M HA 0.498 4.979 4.480 0.000 0.000 0.307 78 M C 0.831 177.071 176.300 -0.101 0.000 1.116 78 M CA -0.153 55.089 55.300 -0.098 0.000 1.181 78 M CB 0.610 33.154 32.600 -0.094 0.000 1.410 78 M HN 0.753 nan 8.290 nan 0.000 0.454 79 S N 1.423 116.995 115.700 -0.212 0.000 2.568 79 S HA 0.239 4.709 4.470 0.000 0.000 0.282 79 S C 1.128 175.723 174.600 -0.009 0.000 1.338 79 S CA -0.356 57.732 58.200 -0.187 0.000 1.045 79 S CB 0.725 63.719 63.200 -0.344 0.000 0.873 79 S HN 0.932 nan 8.310 nan 0.000 0.516 80 G N 1.753 110.610 108.800 0.095 0.000 2.432 80 G HA2 -0.005 3.955 3.960 0.000 0.000 0.219 80 G HA3 -0.005 3.955 3.960 0.000 0.000 0.219 80 G C 1.491 176.436 174.900 0.075 0.000 1.135 80 G CA 0.664 45.817 45.100 0.088 0.000 0.767 80 G HN 1.112 nan 8.290 nan 0.000 0.550 81 A N 0.480 123.347 122.820 0.079 0.000 1.877 81 A HA 0.069 4.389 4.320 0.000 0.000 0.216 81 A C 2.332 179.959 177.584 0.072 0.000 1.186 81 A CA 1.652 53.741 52.037 0.086 0.000 0.620 81 A CB -0.458 18.591 19.000 0.082 0.000 0.822 81 A HN 0.431 nan 8.150 nan 0.000 0.443 82 L N -0.398 120.837 121.223 0.019 0.000 2.027 82 L HA -0.087 4.254 4.340 0.000 0.000 0.206 82 L C 2.243 179.119 176.870 0.009 0.000 1.074 82 L CA 2.654 57.497 54.840 0.006 0.000 0.745 82 L CB -0.579 41.451 42.059 -0.048 0.000 0.898 82 L HN 0.302 nan 8.230 nan 0.000 0.433 83 K N 0.181 120.576 120.400 -0.010 0.000 2.057 83 K HA -0.227 4.093 4.320 0.000 0.000 0.207 83 K C 2.059 178.647 176.600 -0.020 0.000 1.049 83 K CA 1.817 58.086 56.287 -0.030 0.000 0.931 83 K CB -0.719 31.762 32.500 -0.031 0.000 0.714 83 K HN 0.477 nan 8.250 nan 0.000 0.440 84 N N -0.000 118.718 118.700 0.030 0.000 2.104 84 N HA -0.141 4.599 4.740 0.000 0.000 0.190 84 N C 1.462 177.049 175.510 0.128 0.000 1.024 84 N CA 1.857 54.939 53.050 0.053 0.000 0.853 84 N CB -0.415 38.151 38.487 0.132 0.000 1.008 84 N HN 0.267 nan 8.380 nan 0.000 0.424 85 A N 0.614 123.562 122.820 0.214 0.000 1.877 85 A HA -0.065 4.255 4.320 0.000 0.000 0.216 85 A C 2.312 180.049 177.584 0.254 0.000 1.186 85 A CA 1.229 53.466 52.037 0.333 0.000 0.620 85 A CB -0.933 18.198 19.000 0.220 0.000 0.822 85 A HN 0.382 nan 8.150 nan 0.000 0.443 86 L N -0.424 120.860 121.223 0.101 0.000 2.187 86 L HA -0.200 4.140 4.340 0.000 0.000 0.213 86 L C 1.772 178.610 176.870 -0.053 0.000 1.100 86 L CA 1.255 56.121 54.840 0.043 0.000 0.765 86 L CB -0.721 41.293 42.059 -0.076 0.000 0.904 86 L HN 0.293 nan 8.230 nan 0.000 0.437 87 D N -0.179 120.104 120.400 -0.195 0.000 2.218 87 D HA -0.150 4.491 4.640 0.000 0.000 0.204 87 D C 1.956 177.806 176.300 -0.751 0.000 0.976 87 D CA 1.202 54.878 54.000 -0.539 0.000 0.853 87 D CB -0.086 40.279 40.800 -0.725 0.000 0.939 87 D HN 0.233 nan 8.370 nan 0.000 0.481 88 F N 0.298 120.076 119.950 -0.286 0.000 2.407 88 F HA 0.078 4.605 4.527 0.000 0.000 0.299 88 F C 1.368 177.147 175.800 -0.035 0.000 1.097 88 F CA 0.398 58.334 58.000 -0.107 0.000 1.422 88 F CB -0.059 38.987 39.000 0.076 0.000 1.067 88 F HN -0.138 nan 8.300 nan 0.000 0.539 89 L N -1.440 119.874 121.223 0.152 0.000 2.544 89 L HA 0.566 4.906 4.340 0.000 0.000 0.256 89 L C 0.455 177.401 176.870 0.126 0.000 1.097 89 L CA -0.534 54.413 54.840 0.178 0.000 0.812 89 L CB 1.229 43.484 42.059 0.326 0.000 1.440 89 L HN -0.030 nan 8.230 nan 0.000 0.496 90 S N -2.386 113.427 115.700 0.190 0.000 2.755 90 S HA 0.118 4.588 4.470 0.000 0.000 0.286 90 S C 0.430 175.160 174.600 0.217 0.000 1.207 90 S CA -0.005 58.284 58.200 0.148 0.000 0.892 90 S CB 0.690 63.940 63.200 0.083 0.000 1.240 90 S HN 0.625 nan 8.310 nan 0.000 0.525 91 S N -0.060 115.740 115.700 0.166 0.000 2.442 91 S HA -0.155 4.315 4.470 0.000 0.000 0.236 91 S C 1.459 176.108 174.600 0.080 0.000 1.007 91 S CA 1.557 59.861 58.200 0.172 0.000 0.965 91 S CB -0.841 62.476 63.200 0.195 0.000 0.773 91 S HN 0.796 nan 8.310 nan 0.000 0.504 92 E N 0.968 121.201 120.200 0.056 0.000 2.153 92 E HA -0.210 4.140 4.350 0.000 0.000 0.194 92 E C 1.848 178.438 176.600 -0.017 0.000 0.988 92 E CA 1.339 57.746 56.400 0.012 0.000 0.811 92 E CB -0.092 29.618 29.700 0.017 0.000 0.746 92 E HN 0.650 nan 8.360 nan 0.000 0.466 93 Q N -1.379 118.397 119.800 -0.040 0.000 2.391 93 Q HA 0.134 4.475 4.340 0.000 0.000 0.211 93 Q C 0.966 176.782 176.000 -0.307 0.000 0.908 93 Q CA 0.612 56.293 55.803 -0.203 0.000 0.920 93 Q CB 0.268 28.808 28.738 -0.331 0.000 1.056 93 Q HN 0.284 nan 8.270 nan 0.000 0.523 94 F N 0.294 120.240 119.950 -0.007 0.000 2.717 94 F HA 0.228 4.755 4.527 0.001 0.000 0.297 94 F C 0.637 176.424 175.800 -0.022 0.000 1.113 94 F CA -0.484 57.510 58.000 -0.010 0.000 1.319 94 F CB 0.626 39.617 39.000 -0.015 0.000 1.097 94 F HN -0.219 nan 8.300 nan 0.000 0.595 95 K N 0.800 121.244 120.400 0.074 0.000 2.466 95 K HA -0.136 4.184 4.320 0.000 0.000 0.278 95 K C -0.422 176.105 176.600 -0.122 0.000 1.048 95 K CA 0.427 56.619 56.287 -0.159 0.000 1.088 95 K CB -0.133 32.142 32.500 -0.376 0.000 0.884 95 K HN 0.220 nan 8.250 nan 0.000 0.478 96 Y N -0.459 119.910 120.300 0.115 0.000 4.907 96 Y HA -0.284 4.266 4.550 0.000 0.000 0.246 96 Y C -0.005 175.942 175.900 0.079 0.000 0.968 96 Y CA 0.922 59.071 58.100 0.082 0.000 1.961 96 Y CB -2.039 36.453 38.460 0.054 0.000 1.487 96 Y HN 0.575 nan 8.280 nan 0.000 0.575 97 K N 3.052 123.572 120.400 0.200 0.000 2.378 97 K HA 0.311 4.631 4.320 0.000 0.000 0.288 97 K C -2.692 173.988 176.600 0.133 0.000 1.057 97 K CA -1.849 54.533 56.287 0.158 0.000 0.971 97 K CB 0.588 33.191 32.500 0.171 0.000 0.975 97 K HN -0.104 nan 8.250 nan 0.000 0.475 98 P HA -0.013 nan 4.420 nan 0.000 0.266 98 P C -1.157 176.170 177.300 0.045 0.000 1.215 98 P CA -0.128 63.012 63.100 0.067 0.000 0.763 98 P CB 0.758 32.511 31.700 0.090 0.000 0.806 99 V N 3.402 123.316 119.914 0.001 0.000 2.686 99 V HA 0.704 4.824 4.120 0.000 0.000 0.306 99 V C -0.121 175.940 176.094 -0.055 0.000 1.065 99 V CA -0.817 61.480 62.300 -0.003 0.000 0.894 99 V CB 2.118 33.950 31.823 0.014 0.000 1.004 99 V HN 0.554 nan 8.190 nan 0.000 0.424 100 A N 5.452 128.244 122.820 -0.046 0.000 2.337 100 A HA 0.935 5.256 4.320 0.000 0.000 0.329 100 A C -0.987 176.562 177.584 -0.058 0.000 1.146 100 A CA -0.568 51.432 52.037 -0.063 0.000 0.800 100 A CB 1.013 19.979 19.000 -0.057 0.000 1.220 100 A HN 0.784 nan 8.150 nan 0.000 0.472 101 L N 2.137 123.320 121.223 -0.066 0.000 2.317 101 L HA 0.695 5.036 4.340 0.000 0.000 0.281 101 L C -0.622 176.214 176.870 -0.058 0.000 1.024 101 L CA -0.527 54.275 54.840 -0.065 0.000 0.810 101 L CB 1.562 43.577 42.059 -0.073 0.000 1.240 101 L HN 0.707 nan 8.230 nan 0.000 0.427 102 L N 2.648 123.838 121.223 -0.055 0.000 2.464 102 L HA 0.863 5.203 4.340 0.000 0.000 0.266 102 L C -1.094 175.744 176.870 -0.054 0.000 0.965 102 L CA -0.190 54.620 54.840 -0.050 0.000 0.833 102 L CB 1.956 43.990 42.059 -0.040 0.000 1.296 102 L HN 0.761 nan 8.230 nan 0.000 0.405 103 A N 4.169 126.959 122.820 -0.049 0.000 2.401 103 A HA 0.829 5.149 4.320 0.000 0.000 0.310 103 A C -1.526 176.038 177.584 -0.034 0.000 1.075 103 A CA -0.525 51.481 52.037 -0.052 0.000 0.746 103 A CB 2.077 21.047 19.000 -0.051 0.000 1.277 103 A HN 0.399 nan 8.150 nan 0.000 0.425 104 V N 1.670 121.562 119.914 -0.037 0.000 2.350 104 V HA 0.662 4.782 4.120 0.000 0.000 0.285 104 V C 0.495 176.592 176.094 0.004 0.000 1.014 104 V CA -0.163 62.132 62.300 -0.008 0.000 0.831 104 V CB 0.829 32.646 31.823 -0.011 0.000 1.000 104 V HN 1.234 nan 8.190 nan 0.000 0.433 105 A N 3.380 126.215 122.820 0.025 0.000 2.299 105 A HA 0.766 5.086 4.320 0.000 0.000 0.332 105 A C 1.367 178.973 177.584 0.037 0.000 1.131 105 A CA 0.041 52.097 52.037 0.033 0.000 0.844 105 A CB 1.290 20.308 19.000 0.030 0.000 1.251 105 A HN 0.964 nan 8.150 nan 0.000 0.486 106 G N -0.730 108.093 108.800 0.038 0.000 2.625 106 G HA2 0.458 4.418 3.960 0.000 0.000 0.214 106 G HA3 0.458 4.418 3.960 0.000 0.000 0.214 106 G C 0.846 175.757 174.900 0.018 0.000 1.132 106 G CA 1.099 46.217 45.100 0.030 0.000 0.782 106 G HN 2.122 nan 8.290 nan 0.000 0.538 107 G N -2.937 105.874 108.800 0.018 0.000 2.347 107 G HA2 0.471 4.431 3.960 0.000 0.000 0.341 107 G HA3 0.471 4.431 3.960 0.000 0.000 0.341 107 G C 0.663 175.571 174.900 0.013 0.000 1.287 107 G CA 0.277 45.382 45.100 0.008 0.000 0.984 107 G HN 1.715 nan 8.290 nan 0.000 0.526 108 G N -0.022 108.782 108.800 0.007 0.000 2.602 108 G HA2 -0.245 3.715 3.960 0.000 0.000 0.310 108 G HA3 -0.245 3.715 3.960 0.000 0.000 0.310 108 G C 1.108 176.017 174.900 0.016 0.000 1.183 108 G CA 1.442 46.548 45.100 0.010 0.000 0.979 108 G HN 1.457 nan 8.290 nan 0.000 0.545 109 K N 2.308 122.717 120.400 0.016 0.000 2.367 109 K HA 0.254 4.574 4.320 0.000 0.000 0.194 109 K C 1.546 178.157 176.600 0.018 0.000 1.027 109 K CA 0.734 57.031 56.287 0.016 0.000 1.075 109 K CB 0.210 32.718 32.500 0.013 0.000 0.845 109 K HN 0.728 nan 8.250 nan 0.000 0.529 110 G N -0.105 108.708 108.800 0.021 0.000 2.664 110 G HA2 0.318 4.278 3.960 0.000 0.000 0.242 110 G HA3 0.318 4.278 3.960 0.000 0.000 0.242 110 G C 0.890 175.800 174.900 0.018 0.000 1.225 110 G CA 0.525 45.639 45.100 0.023 0.000 0.849 110 G HN 0.269 nan 8.290 nan 0.000 0.581 111 G N -0.162 108.644 108.800 0.011 0.000 2.424 111 G HA2 -0.263 3.698 3.960 0.000 0.000 0.207 111 G HA3 -0.263 3.698 3.960 0.000 0.000 0.207 111 G C 1.312 176.206 174.900 -0.010 0.000 1.061 111 G CA 0.445 45.545 45.100 -0.001 0.000 0.657 111 G HN 0.523 nan 8.290 nan 0.000 0.508 112 I N 2.205 122.772 120.570 -0.006 0.000 2.179 112 I HA -0.100 4.070 4.170 0.000 0.000 0.242 112 I C 2.519 178.627 176.117 -0.016 0.000 1.088 112 I CA 1.931 63.224 61.300 -0.012 0.000 1.357 112 I CB -1.346 36.650 38.000 -0.007 0.000 1.051 112 I HN 0.269 nan 8.210 nan 0.000 0.409 113 N N 1.475 120.170 118.700 -0.008 0.000 2.069 113 N HA -0.145 4.595 4.740 0.000 0.000 0.191 113 N C 1.964 177.464 175.510 -0.017 0.000 1.031 113 N CA 1.830 54.876 53.050 -0.007 0.000 0.852 113 N CB -0.368 38.123 38.487 0.008 0.000 1.018 113 N HN 0.372 nan 8.380 nan 0.000 0.423 114 A N 1.636 124.445 122.820 -0.018 0.000 1.883 114 A HA -0.086 4.234 4.320 0.000 0.000 0.217 114 A C 2.472 180.025 177.584 -0.051 0.000 1.186 114 A CA 1.015 53.030 52.037 -0.037 0.000 0.624 114 A CB -0.861 18.111 19.000 -0.047 0.000 0.822 114 A HN 0.217 nan 8.150 nan 0.000 0.444 115 L N -0.885 120.310 121.223 -0.047 0.000 2.012 115 L HA -0.262 4.078 4.340 0.000 0.000 0.210 115 L C 2.505 179.339 176.870 -0.060 0.000 1.073 115 L CA 2.053 56.860 54.840 -0.055 0.000 0.748 115 L CB -0.635 41.396 42.059 -0.046 0.000 0.891 115 L HN 0.557 nan 8.230 nan 0.000 0.431 116 N N -0.308 118.362 118.700 -0.050 0.000 2.244 116 N HA -0.213 4.527 4.740 0.000 0.000 0.183 116 N C 1.717 177.190 175.510 -0.062 0.000 1.016 116 N CA 0.914 53.932 53.050 -0.053 0.000 0.866 116 N CB 0.008 38.471 38.487 -0.041 0.000 0.980 116 N HN 0.296 nan 8.380 nan 0.000 0.430 117 N N 0.091 118.757 118.700 -0.057 0.000 2.084 117 N HA -0.166 4.574 4.740 0.000 0.000 0.190 117 N C 1.630 177.087 175.510 -0.088 0.000 1.030 117 N CA 0.967 53.979 53.050 -0.064 0.000 0.849 117 N CB 0.041 38.499 38.487 -0.049 0.000 1.012 117 N HN 0.258 nan 8.380 nan 0.000 0.423 118 M N 0.252 119.796 119.600 -0.093 0.000 2.175 118 M HA -0.117 4.363 4.480 0.000 0.000 0.264 118 M C 2.448 178.668 176.300 -0.134 0.000 1.063 118 M CA 1.139 56.369 55.300 -0.117 0.000 1.119 118 M CB -0.245 32.291 32.600 -0.108 0.000 1.377 118 M HN 0.156 nan 8.290 nan 0.000 0.415 119 R N 0.216 120.648 120.500 -0.113 0.000 2.073 119 R HA -0.122 4.218 4.340 0.000 0.000 0.234 119 R C 2.007 178.229 176.300 -0.130 0.000 1.134 119 R CA 2.081 58.111 56.100 -0.117 0.000 0.952 119 R CB -0.349 29.894 30.300 -0.094 0.000 0.850 119 R HN 0.260 nan 8.270 nan 0.000 0.433 120 T N 0.440 114.924 114.554 -0.116 0.000 2.720 120 T HA -0.127 4.223 4.350 0.000 0.000 0.268 120 T C 1.825 176.431 174.700 -0.156 0.000 1.037 120 T CA 1.561 63.587 62.100 -0.123 0.000 1.144 120 T CB -0.196 68.613 68.868 -0.098 0.000 0.864 120 T HN 0.050 nan 8.240 nan 0.000 0.444 121 V N 1.426 121.242 119.914 -0.163 0.000 2.358 121 V HA -0.126 3.995 4.120 0.000 0.000 0.246 121 V C 2.580 178.515 176.094 -0.266 0.000 1.047 121 V CA 1.275 63.455 62.300 -0.199 0.000 1.035 121 V CB -0.506 31.203 31.823 -0.190 0.000 0.658 121 V HN 0.426 nan 8.190 nan 0.000 0.452 122 M N -0.541 118.894 119.600 -0.275 0.000 2.213 122 M HA -0.119 4.361 4.480 0.000 0.000 0.263 122 M C 2.254 178.396 176.300 -0.264 0.000 1.062 122 M CA 1.644 56.745 55.300 -0.333 0.000 1.105 122 M CB -1.096 31.345 32.600 -0.265 0.000 1.385 122 M HN 0.285 nan 8.290 nan 0.000 0.417 123 R N -0.843 119.519 120.500 -0.230 0.000 2.153 123 R HA 0.027 4.368 4.340 0.000 0.000 0.218 123 R C 2.297 178.363 176.300 -0.391 0.000 1.072 123 R CA 0.908 56.861 56.100 -0.245 0.000 0.990 123 R CB -0.539 29.647 30.300 -0.189 0.000 0.889 123 R HN 0.462 nan 8.270 nan 0.000 0.452 124 G N 0.640 109.238 108.800 -0.337 0.000 2.448 124 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 124 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 124 G C 1.213 175.879 174.900 -0.390 0.000 1.127 124 G CA 1.138 46.020 45.100 -0.363 0.000 0.766 124 G HN 0.314 nan 8.290 nan 0.000 0.552 125 V N -4.437 115.305 119.914 -0.286 0.000 3.342 125 V HA 0.423 4.543 4.120 0.000 0.000 0.322 125 V C 0.737 176.872 176.094 0.068 0.000 1.370 125 V CA -0.968 61.284 62.300 -0.080 0.000 1.170 125 V CB -1.571 30.213 31.823 -0.065 0.000 1.101 125 V HN 0.417 nan 8.190 nan 0.000 0.442 126 Y N -0.729 119.520 120.300 -0.084 0.000 3.929 126 Y HA -0.186 4.364 4.550 0.000 0.000 0.225 126 Y C 1.071 176.928 175.900 -0.071 0.000 1.200 126 Y CA 0.320 58.362 58.100 -0.096 0.000 1.791 126 Y CB -1.894 36.470 38.460 -0.160 0.000 1.561 126 Y HN 0.664 nan 8.280 nan 0.000 0.657 127 A N 0.393 123.239 122.820 0.043 0.000 2.316 127 A HA 0.557 4.877 4.320 0.000 0.000 0.284 127 A C 0.415 178.023 177.584 0.039 0.000 1.115 127 A CA -0.625 51.458 52.037 0.077 0.000 0.812 127 A CB 0.359 19.396 19.000 0.061 0.000 1.064 127 A HN 0.326 nan 8.150 nan 0.000 0.489 128 N N 1.728 120.468 118.700 0.067 0.000 2.602 128 N HA 0.245 4.985 4.740 0.000 0.000 0.238 128 N C -0.724 174.743 175.510 -0.072 0.000 1.084 128 N CA 0.013 53.074 53.050 0.018 0.000 0.952 128 N CB 1.061 39.592 38.487 0.073 0.000 1.244 128 N HN 0.352 nan 8.380 nan 0.000 0.512 129 V N 4.424 124.276 119.914 -0.103 0.000 2.439 129 V HA 0.136 4.256 4.120 0.000 0.000 0.271 129 V C 1.309 177.261 176.094 -0.236 0.000 1.040 129 V CA -0.732 61.482 62.300 -0.143 0.000 1.002 129 V CB 0.004 31.754 31.823 -0.121 0.000 1.000 129 V HN 0.429 nan 8.190 nan 0.000 0.477 130 I N 4.179 124.560 120.570 -0.314 0.000 2.836 130 I HA 0.221 4.391 4.170 0.000 0.000 0.285 130 I C -1.433 174.526 176.117 -0.263 0.000 1.174 130 I CA -1.263 59.748 61.300 -0.482 0.000 1.405 130 I CB 0.296 38.016 38.000 -0.466 0.000 1.385 130 I HN 0.348 nan 8.210 nan 0.000 0.594 131 P HA -0.159 nan 4.420 nan 0.000 0.215 131 P C 0.023 177.282 177.300 -0.068 0.000 1.157 131 P CA 1.344 64.384 63.100 -0.101 0.000 0.868 131 P CB 0.032 31.708 31.700 -0.039 0.000 0.788 132 K N 1.490 121.858 120.400 -0.052 0.000 2.382 132 K HA 0.015 4.336 4.320 0.000 0.000 0.286 132 K C 0.240 176.810 176.600 -0.050 0.000 1.062 132 K CA 0.032 56.298 56.287 -0.034 0.000 1.000 132 K CB -0.090 32.404 32.500 -0.010 0.000 0.954 132 K HN 0.201 nan 8.250 nan 0.000 0.470 133 Q N 3.487 123.259 119.800 -0.047 0.000 2.351 133 Q HA 0.571 4.912 4.340 0.000 0.000 0.273 133 Q C -1.436 174.537 176.000 -0.046 0.000 1.077 133 Q CA -1.253 54.520 55.803 -0.051 0.000 0.843 133 Q CB 1.826 30.531 28.738 -0.054 0.000 1.367 133 Q HN 0.380 nan 8.270 nan 0.000 0.449 134 L N 1.304 122.497 121.223 -0.050 0.000 2.408 134 L HA 0.578 4.918 4.340 0.000 0.000 0.268 134 L C -1.655 175.183 176.870 -0.053 0.000 0.986 134 L CA -0.739 54.067 54.840 -0.056 0.000 0.820 134 L CB 2.491 44.511 42.059 -0.064 0.000 1.303 134 L HN 0.653 nan 8.230 nan 0.000 0.411 135 V N 5.741 125.623 119.914 -0.052 0.000 2.417 135 V HA 0.504 4.624 4.120 0.000 0.000 0.291 135 V C -0.223 175.852 176.094 -0.033 0.000 1.024 135 V CA -0.556 61.727 62.300 -0.028 0.000 0.861 135 V CB 1.635 33.457 31.823 -0.001 0.000 0.985 135 V HN 0.580 nan 8.190 nan 0.000 0.436 136 L N 6.115 127.342 121.223 0.007 0.000 2.307 136 L HA 0.618 4.959 4.340 0.000 0.000 0.284 136 L C -0.467 176.520 176.870 0.195 0.000 1.023 136 L CA -0.424 54.472 54.840 0.094 0.000 0.810 136 L CB 1.608 43.687 42.059 0.033 0.000 1.231 136 L HN 0.412 nan 8.230 nan 0.000 0.423 137 L N 3.158 124.619 121.223 0.397 0.000 2.331 137 L HA 0.448 4.789 4.340 0.000 0.000 0.268 137 L C -1.536 175.343 176.870 0.014 0.000 1.015 137 L CA -1.739 53.168 54.840 0.111 0.000 0.807 137 L CB 1.158 43.218 42.059 0.001 0.000 1.293 137 L HN 0.289 nan 8.230 nan 0.000 0.451 138 P HA -0.170 nan 4.420 nan 0.000 0.218 138 P C 1.561 178.809 177.300 -0.087 0.000 1.146 138 P CA 0.799 63.878 63.100 -0.035 0.000 0.813 138 P CB 0.255 31.938 31.700 -0.028 0.000 0.778 139 V N -0.992 118.802 119.914 -0.200 0.000 2.913 139 V HA -0.209 3.911 4.120 0.000 0.000 0.260 139 V C 1.444 177.374 176.094 -0.274 0.000 1.098 139 V CA 1.924 64.065 62.300 -0.264 0.000 1.121 139 V CB -1.140 30.468 31.823 -0.359 0.000 0.714 139 V HN 0.256 nan 8.190 nan 0.000 0.487 140 H N -1.105 117.948 119.070 -0.029 0.000 2.575 140 H HA 0.349 4.905 4.556 0.000 0.000 0.267 140 H C 0.128 175.419 175.328 -0.062 0.000 0.966 140 H CA -0.318 55.702 56.048 -0.046 0.000 1.165 140 H CB 0.489 30.224 29.762 -0.045 0.000 1.433 140 H HN 0.256 nan 8.280 nan 0.000 0.544 141 I N 1.350 121.939 120.570 0.032 0.000 2.404 141 I HA 0.091 4.262 4.170 0.000 0.000 0.293 141 I C -0.323 175.788 176.117 -0.010 0.000 0.992 141 I CA -0.701 60.602 61.300 0.004 0.000 1.149 141 I CB 1.665 39.673 38.000 0.012 0.000 1.315 141 I HN 0.116 nan 8.210 nan 0.000 0.446 142 D N 6.357 126.747 120.400 -0.016 0.000 2.485 142 D HA 0.215 4.855 4.640 0.000 0.000 0.229 142 D C 0.930 177.231 176.300 0.002 0.000 1.101 142 D CA -0.354 53.640 54.000 -0.010 0.000 0.906 142 D CB 1.221 42.012 40.800 -0.015 0.000 1.019 142 D HN 0.232 nan 8.370 nan 0.000 0.516 143 V N 3.464 123.383 119.914 0.009 0.000 2.427 143 V HA -0.155 3.965 4.120 0.000 0.000 0.248 143 V C 2.426 178.532 176.094 0.020 0.000 1.051 143 V CA 1.117 63.429 62.300 0.020 0.000 1.048 143 V CB -0.275 31.564 31.823 0.026 0.000 0.666 143 V HN 0.524 nan 8.190 nan 0.000 0.456 144 E N 0.900 121.108 120.200 0.013 0.000 2.049 144 E HA -0.220 4.130 4.350 0.000 0.000 0.198 144 E C 1.813 178.422 176.600 0.015 0.000 1.007 144 E CA 1.613 58.020 56.400 0.013 0.000 0.809 144 E CB -0.282 29.423 29.700 0.008 0.000 0.749 144 E HN 0.664 nan 8.360 nan 0.000 0.450 145 N N -0.471 118.238 118.700 0.014 0.000 2.280 145 N HA 0.112 4.852 4.740 0.000 0.000 0.192 145 N C 0.179 175.704 175.510 0.025 0.000 1.109 145 N CA 0.634 53.695 53.050 0.018 0.000 0.855 145 N CB 0.929 39.425 38.487 0.015 0.000 0.974 145 N HN 0.048 nan 8.380 nan 0.000 0.482 146 A N 0.989 123.824 122.820 0.024 0.000 2.800 146 A HA -0.172 4.148 4.320 0.000 0.000 0.292 146 A C 0.672 178.281 177.584 0.041 0.000 1.474 146 A CA 1.205 53.262 52.037 0.033 0.000 0.744 146 A CB -2.231 16.791 19.000 0.038 0.000 1.044 146 A HN 0.480 nan 8.150 nan 0.000 0.489 147 T N -3.476 111.090 114.554 0.021 0.000 2.587 147 T HA 0.825 5.175 4.350 0.000 0.000 0.282 147 T C 0.205 174.853 174.700 -0.088 0.000 1.018 147 T CA -0.109 61.994 62.100 0.005 0.000 1.120 147 T CB 0.998 69.888 68.868 0.037 0.000 1.538 147 T HN 1.820 nan 8.240 nan 0.000 0.480 148 V N -0.920 118.840 119.914 -0.256 0.000 2.630 148 V HA 0.925 5.045 4.120 0.000 0.000 0.305 148 V C 0.455 176.430 176.094 -0.199 0.000 1.046 148 V CA -1.060 61.077 62.300 -0.271 0.000 0.934 148 V CB 0.542 32.085 31.823 -0.467 0.000 1.003 148 V HN 1.386 nan 8.190 nan 0.000 0.451 149 A N 2.303 125.068 122.820 -0.091 0.000 2.448 149 A HA 0.327 4.648 4.320 0.000 0.000 0.239 149 A C 1.137 178.692 177.584 -0.048 0.000 1.080 149 A CA -0.053 51.959 52.037 -0.042 0.000 0.779 149 A CB -0.012 18.991 19.000 0.005 0.000 1.026 149 A HN 0.985 nan 8.150 nan 0.000 0.499 150 E N 1.101 121.289 120.200 -0.019 0.000 2.204 150 E HA -0.185 4.165 4.350 0.000 0.000 0.195 150 E C 1.299 177.905 176.600 0.011 0.000 0.990 150 E CA 1.397 57.794 56.400 -0.005 0.000 0.821 150 E CB -0.239 29.466 29.700 0.008 0.000 0.750 150 E HN 0.847 nan 8.360 nan 0.000 0.477 151 N N 0.634 119.354 118.700 0.034 0.000 2.550 151 N HA -0.119 4.622 4.740 0.000 0.000 0.186 151 N C 1.380 176.920 175.510 0.051 0.000 1.110 151 N CA 0.505 53.591 53.050 0.061 0.000 0.912 151 N CB -0.057 38.490 38.487 0.099 0.000 0.968 151 N HN 0.144 nan 8.380 nan 0.000 0.448 152 I N -0.644 119.931 120.570 0.008 0.000 4.288 152 I HA 0.190 4.360 4.170 0.000 0.000 0.331 152 I C 1.504 177.584 176.117 -0.061 0.000 1.322 152 I CA -0.033 61.213 61.300 -0.089 0.000 1.149 152 I CB 0.196 38.090 38.000 -0.177 0.000 1.112 152 I HN -0.104 nan 8.210 nan 0.000 0.403 153 K N 0.328 120.712 120.400 -0.027 0.000 2.057 153 K HA -0.231 4.090 4.320 0.000 0.000 0.207 153 K C 1.832 178.489 176.600 0.095 0.000 1.049 153 K CA 1.673 57.988 56.287 0.047 0.000 0.931 153 K CB -0.012 32.533 32.500 0.076 0.000 0.714 153 K HN 0.198 nan 8.250 nan 0.000 0.440 154 E N 0.936 121.170 120.200 0.056 0.000 2.077 154 E HA -0.127 4.223 4.350 0.000 0.000 0.193 154 E C 1.834 178.460 176.600 0.044 0.000 0.989 154 E CA 1.639 58.073 56.400 0.056 0.000 0.800 154 E CB -0.017 29.705 29.700 0.036 0.000 0.746 154 E HN 0.085 nan 8.360 nan 0.000 0.452 155 S N -0.038 115.668 115.700 0.010 0.000 2.356 155 S HA -0.107 4.363 4.470 0.000 0.000 0.223 155 S C 1.976 176.577 174.600 0.002 0.000 1.032 155 S CA 1.244 59.436 58.200 -0.012 0.000 1.005 155 S CB -0.326 62.837 63.200 -0.063 0.000 0.867 155 S HN 0.302 nan 8.310 nan 0.000 0.449 156 I N 1.522 122.108 120.570 0.027 0.000 2.208 156 I HA -0.238 3.932 4.170 0.000 0.000 0.245 156 I C 2.539 178.686 176.117 0.051 0.000 1.097 156 I CA 1.258 62.591 61.300 0.056 0.000 1.363 156 I CB -0.342 37.755 38.000 0.161 0.000 1.051 156 I HN 0.282 nan 8.210 nan 0.000 0.413 157 K N 1.415 121.892 120.400 0.128 0.000 2.032 157 K HA -0.224 4.097 4.320 0.000 0.000 0.209 157 K C 1.936 178.555 176.600 0.032 0.000 1.048 157 K CA 1.707 58.079 56.287 0.141 0.000 0.927 157 K CB -0.026 32.592 32.500 0.197 0.000 0.712 157 K HN 0.333 nan 8.250 nan 0.000 0.441 158 E N 0.453 120.671 120.200 0.029 0.000 2.110 158 E HA -0.202 4.148 4.350 0.000 0.000 0.193 158 E C 2.007 178.603 176.600 -0.007 0.000 0.988 158 E CA 0.937 57.346 56.400 0.014 0.000 0.804 158 E CB -0.090 29.620 29.700 0.017 0.000 0.745 158 E HN 0.214 nan 8.360 nan 0.000 0.458 159 L N 0.713 121.919 121.223 -0.028 0.000 1.976 159 L HA -0.178 4.162 4.340 0.000 0.000 0.209 159 L C 2.279 179.102 176.870 -0.078 0.000 1.071 159 L CA 1.515 56.328 54.840 -0.046 0.000 0.746 159 L CB -0.482 41.545 42.059 -0.055 0.000 0.890 159 L HN -0.065 nan 8.230 nan 0.000 0.432 160 V N -0.212 119.600 119.914 -0.169 0.000 2.392 160 V HA -0.297 3.824 4.120 0.000 0.000 0.249 160 V C 2.514 178.521 176.094 -0.146 0.000 1.059 160 V CA 2.062 64.204 62.300 -0.262 0.000 1.051 160 V CB -0.738 30.672 31.823 -0.690 0.000 0.658 160 V HN 0.512 nan 8.190 nan 0.000 0.455 161 E N -0.151 119.995 120.200 -0.090 0.000 2.051 161 E HA -0.274 4.076 4.350 0.000 0.000 0.192 161 E C 2.310 178.923 176.600 0.022 0.000 0.991 161 E CA 1.434 57.824 56.400 -0.017 0.000 0.799 161 E CB -0.152 29.555 29.700 0.012 0.000 0.748 161 E HN 0.708 nan 8.360 nan 0.000 0.449 162 E N 0.686 120.913 120.200 0.046 0.000 2.110 162 E HA -0.223 4.128 4.350 0.000 0.000 0.193 162 E C 2.136 178.871 176.600 0.226 0.000 0.988 162 E CA 0.670 57.152 56.400 0.136 0.000 0.804 162 E CB 0.028 29.814 29.700 0.143 0.000 0.745 162 E HN 0.106 nan 8.360 nan 0.000 0.458 163 L N 0.607 121.897 121.223 0.112 0.000 2.056 163 L HA -0.114 4.226 4.340 0.000 0.000 0.207 163 L C 2.284 179.224 176.870 0.117 0.000 1.078 163 L CA 1.822 56.726 54.840 0.106 0.000 0.749 163 L CB -0.584 41.481 42.059 0.009 0.000 0.901 163 L HN -0.001 nan 8.230 nan 0.000 0.433 164 S N -0.725 115.007 115.700 0.054 0.000 2.370 164 S HA -0.238 4.232 4.470 0.000 0.000 0.226 164 S C 1.931 176.556 174.600 0.042 0.000 1.033 164 S CA 2.049 60.271 58.200 0.037 0.000 1.011 164 S CB -0.363 62.846 63.200 0.014 0.000 0.852 164 S HN 0.513 nan 8.310 nan 0.000 0.457 165 M N -0.612 119.007 119.600 0.031 0.000 2.447 165 M HA 0.147 4.627 4.480 0.000 0.000 0.264 165 M C 1.091 177.334 176.300 -0.096 0.000 1.095 165 M CA 0.885 56.157 55.300 -0.048 0.000 1.125 165 M CB -0.002 32.537 32.600 -0.102 0.000 1.389 165 M HN 0.253 nan 8.290 nan 0.000 0.459 166 F N -0.472 119.476 119.950 -0.005 0.000 2.293 166 F HA 0.015 4.542 4.527 0.000 0.000 0.297 166 F C 2.345 178.148 175.800 0.005 0.000 1.089 166 F CA 1.062 59.063 58.000 0.001 0.000 1.377 166 F CB -0.195 38.807 39.000 0.004 0.000 1.051 166 F HN 0.144 nan 8.300 nan 0.000 0.511 167 A N -0.358 122.567 122.820 0.175 0.000 2.067 167 A HA -0.132 4.189 4.320 0.000 0.000 0.219 167 A C 1.965 179.584 177.584 0.058 0.000 1.158 167 A CA 1.215 53.314 52.037 0.105 0.000 0.661 167 A CB -0.424 18.620 19.000 0.074 0.000 0.801 167 A HN 0.320 nan 8.150 nan 0.000 0.452 168 K N -0.707 119.712 120.400 0.031 0.000 2.379 168 K HA 0.263 4.583 4.320 0.000 0.000 0.194 168 K C 1.026 177.615 176.600 -0.018 0.000 1.031 168 K CA 0.541 56.828 56.287 -0.001 0.000 1.037 168 K CB 0.244 32.733 32.500 -0.017 0.000 0.824 168 K HN 0.328 nan 8.250 nan 0.000 0.516 169 A N 1.570 124.379 122.820 -0.019 0.000 2.640 169 A HA 0.405 4.726 4.320 0.000 0.000 0.282 169 A C 0.706 178.286 177.584 -0.007 0.000 1.357 169 A CA 0.224 52.234 52.037 -0.045 0.000 0.946 169 A CB -0.708 18.211 19.000 -0.135 0.000 1.065 169 A HN 0.304 nan 8.150 nan 0.000 0.541 170 G N 0.576 109.374 108.800 -0.002 0.000 2.791 170 G HA2 -0.069 3.891 3.960 0.000 0.000 0.256 170 G HA3 -0.069 3.891 3.960 0.000 0.000 0.256 170 G C -0.314 174.573 174.900 -0.021 0.000 1.380 170 G CA 0.317 45.405 45.100 -0.020 0.000 0.904 170 G HN 1.917 nan 8.290 nan 0.000 0.563 171 N N -2.939 115.705 118.700 -0.093 0.000 3.339 171 N HA 0.587 5.327 4.740 0.000 0.000 0.275 171 N C -2.686 172.654 175.510 -0.282 0.000 1.514 171 N CA -0.695 52.256 53.050 -0.166 0.000 0.879 171 N CB 0.617 38.971 38.487 -0.223 0.000 1.557 171 N HN 0.306 nan 8.380 nan 0.000 0.524 172 P HA 0.190 nan 4.420 nan 0.000 0.251 172 P C 0.296 177.348 177.300 -0.412 0.000 1.251 172 P CA 0.670 63.585 63.100 -0.307 0.000 0.763 172 P CB -0.224 31.384 31.700 -0.153 0.000 1.067 173 G N -0.631 107.814 108.800 -0.593 0.000 3.774 173 G HA2 0.371 4.331 3.960 0.000 0.000 0.287 173 G HA3 0.371 4.331 3.960 0.000 0.000 0.287 173 G C -0.006 174.785 174.900 -0.182 0.000 1.030 173 G CA -0.031 44.836 45.100 -0.388 0.000 0.824 173 G HN 0.300 nan 8.290 nan 0.000 0.518 174 V N 0.000 119.823 119.914 -0.151 0.000 2.409 174 V HA 0.000 4.120 4.120 0.000 0.000 0.244 174 V CA 0.000 62.249 62.300 -0.085 0.000 1.235 174 V CB 0.000 31.778 31.823 -0.075 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556