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 3luz_1_B DATA FIRST_RESID 2 DATA SEQUENCE PQSAVMNVMV QAAMKAGRSL VRDYGXXXXX XXXXXXXXDY VSQADRKAEK DATA SEQUENCE IIFNELSKAR PKFGFLMEXX XEIIGEDSQH RFIVDPLDGT TNFLHGIPFF DATA SEQUENCE AVSIALESQG KIVAGVIYNP INDELFTAER GSGAFFNDRR CRVSARRRLE DATA SEQUENCE DCVIATGMXX XXXXXXXXYL IELRNVMAEV SGIRRFGTAA LDLAYVAAGR DATA SEQUENCE TDGFWEDNLQ IWDMAAGILM VREAGGFVTD KEGGNDIFRK KNIIAGNEHI DATA SEQUENCE RIKLERALKK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.245 177.300 -0.092 0.000 1.155 2 P CA 0.000 63.045 63.100 -0.092 0.000 0.800 2 P CB 0.000 31.659 31.700 -0.069 0.000 0.726 3 Q N 0.080 119.820 119.800 -0.101 0.000 2.340 3 Q HA 0.611 4.941 4.340 -0.017 0.000 0.249 3 Q C 0.686 176.663 176.000 -0.038 0.000 0.957 3 Q CA 0.137 55.893 55.803 -0.079 0.000 0.882 3 Q CB 0.003 28.690 28.738 -0.085 0.000 1.235 3 Q HN 0.749 nan 8.270 nan 0.000 0.439 4 S N 0.406 116.099 115.700 -0.012 0.000 2.580 4 S HA 0.367 4.827 4.470 -0.017 0.000 0.261 4 S C 1.569 176.172 174.600 0.004 0.000 1.366 4 S CA 0.144 58.347 58.200 0.005 0.000 0.996 4 S CB 0.376 63.594 63.200 0.029 0.000 0.902 4 S HN 1.737 nan 8.310 nan 0.000 0.566 5 A N 1.298 124.121 122.820 0.005 0.000 1.858 5 A HA -0.023 4.287 4.320 -0.017 0.000 0.216 5 A C 2.355 179.947 177.584 0.013 0.000 1.190 5 A CA 1.712 53.748 52.037 -0.002 0.000 0.617 5 A CB -1.385 17.609 19.000 -0.010 0.000 0.827 5 A HN 1.103 nan 8.150 nan 0.000 0.443 6 V N -0.694 119.246 119.914 0.044 0.000 2.453 6 V HA -0.203 3.907 4.120 -0.017 0.000 0.247 6 V C 2.420 178.582 176.094 0.114 0.000 1.048 6 V CA 2.569 64.930 62.300 0.100 0.000 1.049 6 V CB -0.277 31.640 31.823 0.155 0.000 0.672 6 V HN 0.637 nan 8.190 nan 0.000 0.457 7 M N 0.951 120.601 119.600 0.084 0.000 2.080 7 M HA -0.171 4.299 4.480 -0.017 0.000 0.260 7 M C 1.764 178.078 176.300 0.023 0.000 1.068 7 M CA 2.442 57.782 55.300 0.067 0.000 1.109 7 M CB -1.203 31.427 32.600 0.050 0.000 1.342 7 M HN 0.431 nan 8.290 nan 0.000 0.405 8 N N -0.650 118.049 118.700 -0.002 0.000 2.069 8 N HA -0.151 4.579 4.740 -0.017 0.000 0.191 8 N C 1.566 177.055 175.510 -0.036 0.000 1.031 8 N CA 1.874 54.905 53.050 -0.031 0.000 0.852 8 N CB -0.295 38.170 38.487 -0.037 0.000 1.018 8 N HN 0.275 nan 8.380 nan 0.000 0.423 9 V N 0.749 120.649 119.914 -0.023 0.000 2.252 9 V HA -0.307 3.803 4.120 -0.017 0.000 0.249 9 V C 2.170 178.226 176.094 -0.062 0.000 1.056 9 V CA 1.898 64.173 62.300 -0.042 0.000 1.022 9 V CB -0.468 31.338 31.823 -0.028 0.000 0.641 9 V HN 0.398 nan 8.190 nan 0.000 0.445 10 M N -1.028 118.556 119.600 -0.027 0.000 2.159 10 M HA -0.138 4.332 4.480 -0.017 0.000 0.263 10 M C 2.137 178.413 176.300 -0.040 0.000 1.063 10 M CA 1.450 56.726 55.300 -0.041 0.000 1.110 10 M CB -0.523 32.114 32.600 0.063 0.000 1.374 10 M HN 0.210 nan 8.290 nan 0.000 0.411 11 V N -0.086 119.803 119.914 -0.040 0.000 2.295 11 V HA -0.267 3.843 4.120 -0.017 0.000 0.246 11 V C 2.369 178.386 176.094 -0.128 0.000 1.049 11 V CA 1.709 63.959 62.300 -0.085 0.000 1.024 11 V CB -0.636 31.132 31.823 -0.091 0.000 0.648 11 V HN 0.399 nan 8.190 nan 0.000 0.447 12 Q N 0.232 119.971 119.800 -0.103 0.000 2.030 12 Q HA -0.142 4.188 4.340 -0.017 0.000 0.204 12 Q C 2.354 178.300 176.000 -0.089 0.000 0.986 12 Q CA 2.261 58.004 55.803 -0.100 0.000 0.843 12 Q CB -1.016 27.674 28.738 -0.081 0.000 0.904 12 Q HN 0.622 nan 8.270 nan 0.000 0.420 13 A N 0.188 122.958 122.820 -0.083 0.000 1.948 13 A HA -0.187 4.123 4.320 -0.017 0.000 0.220 13 A C 2.212 179.776 177.584 -0.034 0.000 1.177 13 A CA 2.177 54.173 52.037 -0.068 0.000 0.636 13 A CB -1.004 17.937 19.000 -0.098 0.000 0.815 13 A HN 0.408 nan 8.150 nan 0.000 0.449 14 A N -1.126 121.670 122.820 -0.039 0.000 1.872 14 A HA -0.047 4.263 4.320 -0.017 0.000 0.214 14 A C 2.169 179.743 177.584 -0.017 0.000 1.187 14 A CA 1.817 53.862 52.037 0.013 0.000 0.614 14 A CB -0.463 18.549 19.000 0.019 0.000 0.826 14 A HN 0.411 nan 8.150 nan 0.000 0.442 15 M N 0.001 119.474 119.600 -0.210 0.000 2.108 15 M HA -0.152 4.318 4.480 -0.017 0.000 0.261 15 M C 1.939 178.228 176.300 -0.017 0.000 1.066 15 M CA 1.746 56.884 55.300 -0.270 0.000 1.107 15 M CB -1.163 31.277 32.600 -0.267 0.000 1.356 15 M HN 0.413 nan 8.290 nan 0.000 0.406 16 K N -0.307 120.083 120.400 -0.016 0.000 2.062 16 K HA 0.031 4.341 4.320 -0.017 0.000 0.205 16 K C 2.126 178.759 176.600 0.055 0.000 1.051 16 K CA 1.202 57.499 56.287 0.017 0.000 0.941 16 K CB -0.191 32.303 32.500 -0.011 0.000 0.719 16 K HN 0.271 nan 8.250 nan 0.000 0.440 17 A N 1.419 124.275 122.820 0.061 0.000 1.933 17 A HA -0.076 4.234 4.320 -0.017 0.000 0.218 17 A C 2.349 180.013 177.584 0.133 0.000 1.175 17 A CA 1.857 53.940 52.037 0.075 0.000 0.628 17 A CB -1.213 17.824 19.000 0.062 0.000 0.814 17 A HN 0.408 nan 8.150 nan 0.000 0.444 18 G N -0.663 108.268 108.800 0.219 0.000 2.545 18 G HA2 -0.208 3.742 3.960 -0.017 0.000 0.217 18 G HA3 -0.208 3.742 3.960 -0.017 0.000 0.217 18 G C 1.829 176.875 174.900 0.243 0.000 1.218 18 G CA 2.873 48.161 45.100 0.312 0.000 0.787 18 G HN 0.817 nan 8.290 nan 0.000 0.571 19 R N 0.365 120.994 120.500 0.214 0.000 2.119 19 R HA -0.114 4.216 4.340 -0.017 0.000 0.246 19 R C 2.832 179.217 176.300 0.143 0.000 1.146 19 R CA 2.613 58.807 56.100 0.158 0.000 0.962 19 R CB -1.580 28.786 30.300 0.109 0.000 0.863 19 R HN 0.541 nan 8.270 nan 0.000 0.442 20 S N 0.139 115.913 115.700 0.124 0.000 2.356 20 S HA -0.064 4.396 4.470 -0.017 0.000 0.223 20 S C 2.188 176.883 174.600 0.158 0.000 1.032 20 S CA 1.499 59.767 58.200 0.112 0.000 1.005 20 S CB -0.295 62.949 63.200 0.073 0.000 0.867 20 S HN 0.564 nan 8.310 nan 0.000 0.449 21 L N 1.006 122.340 121.223 0.185 0.000 2.083 21 L HA -0.059 4.271 4.340 -0.017 0.000 0.209 21 L C 2.502 179.645 176.870 0.454 0.000 1.083 21 L CA 0.955 55.961 54.840 0.277 0.000 0.752 21 L CB -0.534 41.663 42.059 0.231 0.000 0.899 21 L HN 0.238 nan 8.230 nan 0.000 0.433 22 V N 0.090 120.216 119.914 0.352 0.000 2.427 22 V HA -0.299 3.811 4.120 -0.017 0.000 0.248 22 V C 3.214 179.487 176.094 0.298 0.000 1.051 22 V CA 2.247 64.741 62.300 0.323 0.000 1.048 22 V CB -1.104 30.839 31.823 0.200 0.000 0.666 22 V HN 0.545 nan 8.190 nan 0.000 0.456 23 R N 0.389 121.022 120.500 0.221 0.000 2.070 23 R HA -0.222 4.108 4.340 -0.017 0.000 0.233 23 R C 1.916 178.319 176.300 0.171 0.000 1.137 23 R CA 2.097 58.296 56.100 0.164 0.000 0.945 23 R CB -1.477 28.894 30.300 0.119 0.000 0.845 23 R HN 0.589 nan 8.270 nan 0.000 0.430 24 D N -1.207 119.326 120.400 0.221 0.000 2.351 24 D HA -0.078 4.552 4.640 -0.017 0.000 0.216 24 D C 1.373 177.795 176.300 0.203 0.000 0.968 24 D CA 0.970 55.109 54.000 0.231 0.000 0.899 24 D CB -0.197 40.784 40.800 0.302 0.000 0.907 24 D HN 0.656 nan 8.370 nan 0.000 0.514 25 Y N 1.002 121.306 120.300 0.008 0.000 2.230 25 Y HA 0.229 4.771 4.550 -0.014 0.000 0.294 25 Y C 1.580 177.383 175.900 -0.163 0.000 1.120 25 Y CA 0.892 58.818 58.100 -0.290 0.000 1.129 25 Y CB -0.359 37.994 38.460 -0.179 0.000 1.040 25 Y HN -0.119 nan 8.280 nan 0.000 0.519 41 Y N 0.893 121.203 120.300 0.017 0.000 2.181 41 Y HA 0.333 4.873 4.550 -0.017 0.000 0.288 41 Y C 3.377 179.322 175.900 0.076 0.000 1.146 41 Y CA 3.524 61.647 58.100 0.039 0.000 1.164 41 Y CB -1.101 37.380 38.460 0.035 0.000 0.982 41 Y HN 0.986 nan 8.280 nan 0.000 0.515 42 V N -0.440 119.526 119.914 0.086 0.000 2.407 42 V HA -0.237 3.873 4.120 -0.017 0.000 0.248 42 V C 2.493 178.568 176.094 -0.033 0.000 1.055 42 V CA 3.230 65.586 62.300 0.094 0.000 1.049 42 V CB -1.195 30.690 31.823 0.102 0.000 0.662 42 V HN 0.519 nan 8.190 nan 0.000 0.455 43 S N -0.496 115.189 115.700 -0.024 0.000 2.348 43 S HA -0.196 4.264 4.470 -0.017 0.000 0.221 43 S C 2.527 177.090 174.600 -0.062 0.000 1.033 43 S CA 2.122 60.291 58.200 -0.052 0.000 1.010 43 S CB -0.453 62.726 63.200 -0.034 0.000 0.891 43 S HN 1.013 nan 8.310 nan 0.000 0.442 44 Q N 0.926 120.706 119.800 -0.034 0.000 2.096 44 Q HA -0.015 4.315 4.340 -0.017 0.000 0.204 44 Q C 2.368 178.342 176.000 -0.043 0.000 0.982 44 Q CA 2.031 57.816 55.803 -0.029 0.000 0.850 44 Q CB -1.421 27.314 28.738 -0.004 0.000 0.901 44 Q HN 0.679 nan 8.270 nan 0.000 0.422 45 A N 1.170 123.959 122.820 -0.051 0.000 1.877 45 A HA -0.225 4.085 4.320 -0.017 0.000 0.216 45 A C 2.171 179.636 177.584 -0.198 0.000 1.186 45 A CA 1.816 53.789 52.037 -0.106 0.000 0.620 45 A CB -0.622 18.291 19.000 -0.146 0.000 0.822 45 A HN 0.725 nan 8.150 nan 0.000 0.443 46 D N -0.308 119.947 120.400 -0.242 0.000 2.106 46 D HA -0.229 4.401 4.640 -0.017 0.000 0.191 46 D C 2.459 178.671 176.300 -0.146 0.000 0.997 46 D CA 2.348 56.215 54.000 -0.221 0.000 0.834 46 D CB -0.081 40.601 40.800 -0.196 0.000 0.956 46 D HN 0.378 nan 8.370 nan 0.000 0.448 47 R N 1.287 121.717 120.500 -0.116 0.000 2.081 47 R HA -0.145 4.185 4.340 -0.017 0.000 0.235 47 R C 2.306 178.565 176.300 -0.068 0.000 1.131 47 R CA 2.062 58.107 56.100 -0.092 0.000 0.960 47 R CB -1.206 29.049 30.300 -0.076 0.000 0.856 47 R HN 0.314 nan 8.270 nan 0.000 0.436 48 K N -0.390 119.976 120.400 -0.057 0.000 2.009 48 K HA -0.058 4.252 4.320 -0.017 0.000 0.210 48 K C 2.494 179.078 176.600 -0.027 0.000 1.049 48 K CA 1.457 57.725 56.287 -0.031 0.000 0.929 48 K CB -0.440 32.051 32.500 -0.016 0.000 0.714 48 K HN 0.408 nan 8.250 nan 0.000 0.440 49 A N 1.337 124.130 122.820 -0.045 0.000 1.892 49 A HA -0.271 4.039 4.320 -0.017 0.000 0.218 49 A C 2.099 179.669 177.584 -0.023 0.000 1.188 49 A CA 2.032 54.051 52.037 -0.030 0.000 0.631 49 A CB -0.765 18.200 19.000 -0.060 0.000 0.822 49 A HN 0.602 nan 8.150 nan 0.000 0.447 50 E N -0.208 119.963 120.200 -0.048 0.000 2.058 50 E HA -0.255 4.085 4.350 -0.017 0.000 0.194 50 E C 2.420 179.023 176.600 0.004 0.000 0.997 50 E CA 2.018 58.392 56.400 -0.043 0.000 0.801 50 E CB -0.232 29.407 29.700 -0.100 0.000 0.746 50 E HN 0.570 nan 8.360 nan 0.000 0.450 51 K N 0.963 121.364 120.400 0.001 0.000 2.057 51 K HA -0.128 4.182 4.320 -0.017 0.000 0.207 51 K C 2.018 178.646 176.600 0.046 0.000 1.049 51 K CA 1.531 57.848 56.287 0.051 0.000 0.931 51 K CB -1.018 31.494 32.500 0.021 0.000 0.714 51 K HN 0.222 nan 8.250 nan 0.000 0.440 52 I N 0.328 120.906 120.570 0.013 0.000 2.118 52 I HA -0.286 3.874 4.170 -0.017 0.000 0.241 52 I C 2.548 178.660 176.117 -0.008 0.000 1.070 52 I CA 1.709 63.008 61.300 -0.002 0.000 1.327 52 I CB -0.242 37.759 38.000 0.002 0.000 1.034 52 I HN 0.288 nan 8.210 nan 0.000 0.405 53 I N -0.266 120.312 120.570 0.013 0.000 2.127 53 I HA -0.344 3.816 4.170 -0.017 0.000 0.241 53 I C 2.479 178.616 176.117 0.035 0.000 1.075 53 I CA 1.522 62.831 61.300 0.014 0.000 1.334 53 I CB -0.478 37.545 38.000 0.040 0.000 1.040 53 I HN 0.156 nan 8.210 nan 0.000 0.405 54 F N 2.496 122.372 119.950 -0.124 0.000 2.043 54 F HA -0.294 4.222 4.527 -0.019 0.000 0.297 54 F C 2.375 178.038 175.800 -0.228 0.000 1.121 54 F CA 1.911 59.750 58.000 -0.267 0.000 1.199 54 F CB -0.779 38.015 39.000 -0.343 0.000 0.968 54 F HN 0.069 nan 8.300 nan 0.000 0.478 55 N N 0.546 119.057 118.700 -0.316 0.000 2.094 55 N HA -0.232 4.498 4.740 -0.017 0.000 0.191 55 N C 1.873 177.234 175.510 -0.249 0.000 1.023 55 N CA 1.669 54.512 53.050 -0.345 0.000 0.857 55 N CB -0.632 37.757 38.487 -0.163 0.000 1.013 55 N HN 0.427 nan 8.380 nan 0.000 0.426 56 E N 0.423 120.529 120.200 -0.157 0.000 2.072 56 E HA 0.012 4.352 4.350 -0.017 0.000 0.191 56 E C 1.852 178.373 176.600 -0.132 0.000 0.985 56 E CA 0.814 57.140 56.400 -0.123 0.000 0.801 56 E CB -0.117 29.526 29.700 -0.094 0.000 0.750 56 E HN 0.347 nan 8.360 nan 0.000 0.452 57 L N -0.557 120.590 121.223 -0.126 0.000 2.307 57 L HA 0.048 4.378 4.340 -0.017 0.000 0.211 57 L C 2.372 179.311 176.870 0.114 0.000 1.099 57 L CA 0.458 55.244 54.840 -0.091 0.000 0.816 57 L CB -0.142 41.758 42.059 -0.264 0.000 0.952 57 L HN 0.049 nan 8.230 nan 0.000 0.455 58 S N 0.473 116.150 115.700 -0.038 0.000 2.356 58 S HA -0.216 4.244 4.470 -0.017 0.000 0.223 58 S C 2.415 176.950 174.600 -0.107 0.000 1.032 58 S CA 1.908 60.028 58.200 -0.133 0.000 1.005 58 S CB -0.262 62.542 63.200 -0.660 0.000 0.867 58 S HN 0.494 nan 8.310 nan 0.000 0.449 59 K N 0.747 121.057 120.400 -0.149 0.000 2.360 59 K HA 0.296 4.606 4.320 -0.017 0.000 0.201 59 K C 1.879 178.425 176.600 -0.089 0.000 1.046 59 K CA 1.374 57.593 56.287 -0.113 0.000 0.945 59 K CB -0.849 31.583 32.500 -0.114 0.000 0.750 59 K HN 0.473 nan 8.250 nan 0.000 0.464 60 A N -0.181 122.588 122.820 -0.084 0.000 1.963 60 A HA 0.247 4.557 4.320 -0.017 0.000 0.207 60 A C 1.173 178.668 177.584 -0.148 0.000 1.243 60 A CA 0.184 52.165 52.037 -0.094 0.000 0.728 60 A CB 0.561 19.511 19.000 -0.083 0.000 0.895 60 A HN 0.251 nan 8.150 nan 0.000 0.467 61 R N -0.534 119.868 120.500 -0.163 0.000 2.718 61 R HA 0.263 4.593 4.340 -0.017 0.000 0.266 61 R C -2.685 173.516 176.300 -0.165 0.000 1.776 61 R CA -1.537 54.318 56.100 -0.407 0.000 1.567 61 R CB 0.433 30.053 30.300 -1.134 0.000 1.336 61 R HN 0.167 nan 8.270 nan 0.000 0.619 62 P HA -0.153 nan 4.420 nan 0.000 0.219 62 P C 1.286 178.679 177.300 0.156 0.000 1.146 62 P CA 1.515 64.651 63.100 0.059 0.000 0.808 62 P CB 0.402 32.110 31.700 0.014 0.000 0.779 63 K N -1.587 118.904 120.400 0.152 0.000 2.426 63 K HA 0.049 4.359 4.320 -0.017 0.000 0.193 63 K C 0.653 177.490 176.600 0.396 0.000 1.028 63 K CA 0.410 56.844 56.287 0.246 0.000 1.047 63 K CB -1.086 31.542 32.500 0.214 0.000 0.821 63 K HN -0.011 nan 8.250 nan 0.000 0.513 64 F N 1.051 121.032 119.950 0.053 0.000 2.459 64 F HA 0.485 5.000 4.527 -0.020 0.000 0.346 64 F C 1.617 177.388 175.800 -0.049 0.000 1.128 64 F CA -1.230 56.721 58.000 -0.081 0.000 1.268 64 F CB 0.624 39.450 39.000 -0.290 0.000 1.161 64 F HN 0.197 nan 8.300 nan 0.000 0.583 65 G N 1.312 110.115 108.800 0.004 0.000 2.667 65 G HA2 0.341 4.291 3.960 -0.017 0.000 0.250 65 G HA3 0.341 4.291 3.960 -0.017 0.000 0.250 65 G C -1.617 173.232 174.900 -0.085 0.000 1.212 65 G CA -0.278 44.854 45.100 0.054 0.000 0.874 65 G HN 0.379 nan 8.290 nan 0.000 0.561 66 F N -0.504 119.568 119.950 0.203 0.000 2.562 66 F HA 0.361 4.880 4.527 -0.014 0.000 0.319 66 F C -0.374 175.485 175.800 0.099 0.000 1.154 66 F CA -0.719 57.409 58.000 0.213 0.000 0.931 66 F CB 2.367 41.512 39.000 0.241 0.000 1.198 66 F HN 0.325 nan 8.300 nan 0.000 0.444 67 L N 5.426 126.789 121.223 0.234 0.000 2.318 67 L HA 0.682 5.012 4.340 -0.017 0.000 0.277 67 L C -1.225 175.713 176.870 0.112 0.000 1.008 67 L CA -0.285 54.652 54.840 0.162 0.000 0.846 67 L CB 0.815 42.978 42.059 0.173 0.000 1.220 67 L HN 0.631 nan 8.230 nan 0.000 0.423 68 M N 2.847 122.397 119.600 -0.083 0.000 2.535 68 M HA 0.444 4.914 4.480 -0.017 0.000 0.314 68 M C 0.018 175.842 176.300 -0.793 0.000 1.153 68 M CA -0.548 54.574 55.300 -0.296 0.000 0.924 68 M CB 2.381 34.869 32.600 -0.187 0.000 1.710 68 M HN 0.575 nan 8.290 nan 0.000 0.451 74 I N 3.786 124.418 120.570 0.105 0.000 2.418 74 I HA 0.362 4.522 4.170 -0.017 0.000 0.287 74 I C -0.785 175.439 176.117 0.179 0.000 1.008 74 I CA -0.701 60.693 61.300 0.157 0.000 1.104 74 I CB 1.408 39.563 38.000 0.260 0.000 1.264 74 I HN 0.350 nan 8.210 nan 0.000 0.438 75 I N 5.775 126.421 120.570 0.127 0.000 2.304 75 I HA 0.437 4.597 4.170 -0.017 0.000 0.291 75 I C 0.942 177.138 176.117 0.132 0.000 1.018 75 I CA 0.166 61.529 61.300 0.104 0.000 1.260 75 I CB 1.108 39.144 38.000 0.061 0.000 1.390 75 I HN 0.577 nan 8.210 nan 0.000 0.475 76 G N 3.057 111.947 108.800 0.150 0.000 2.528 76 G HA2 0.470 4.420 3.960 -0.017 0.000 0.289 76 G HA3 0.470 4.420 3.960 -0.017 0.000 0.289 76 G C 0.859 175.833 174.900 0.124 0.000 1.192 76 G CA 0.169 45.375 45.100 0.177 0.000 0.921 76 G HN 0.714 nan 8.290 nan 0.000 0.512 77 E N -0.476 119.801 120.200 0.129 0.000 2.187 77 E HA -0.173 4.167 4.350 -0.017 0.000 0.199 77 E C 1.083 177.739 176.600 0.092 0.000 1.004 77 E CA 1.596 58.055 56.400 0.099 0.000 0.813 77 E CB -0.257 29.501 29.700 0.097 0.000 0.736 77 E HN 0.527 nan 8.360 nan 0.000 0.468 78 D N -0.575 119.897 120.400 0.120 0.000 2.456 78 D HA 0.212 4.842 4.640 -0.017 0.000 0.219 78 D C 0.654 176.969 176.300 0.024 0.000 1.126 78 D CA 0.328 54.391 54.000 0.104 0.000 0.890 78 D CB 0.904 41.822 40.800 0.197 0.000 1.025 78 D HN 0.104 nan 8.370 nan 0.000 0.511 79 S N 2.585 118.283 115.700 -0.004 0.000 2.474 79 S HA -0.158 4.302 4.470 -0.017 0.000 0.235 79 S C 1.790 176.315 174.600 -0.126 0.000 0.997 79 S CA 1.844 60.017 58.200 -0.045 0.000 0.949 79 S CB 0.097 63.280 63.200 -0.028 0.000 0.766 79 S HN 0.645 nan 8.310 nan 0.000 0.517 80 Q N 0.273 119.960 119.800 -0.187 0.000 2.424 80 Q HA 0.200 4.530 4.340 -0.017 0.000 0.204 80 Q C 0.326 175.917 176.000 -0.681 0.000 0.933 80 Q CA 0.467 56.041 55.803 -0.381 0.000 0.929 80 Q CB -0.282 28.214 28.738 -0.403 0.000 1.037 80 Q HN 0.794 nan 8.270 nan 0.000 0.511 81 H N 0.056 118.838 119.070 -0.480 0.000 2.589 81 H HA 0.594 5.138 4.556 -0.020 0.000 0.351 81 H C -0.562 174.320 175.328 -0.742 0.000 1.074 81 H CA -0.617 54.926 56.048 -0.840 0.000 1.203 81 H CB 1.577 30.271 29.762 -1.779 0.000 1.558 81 H HN 0.596 nan 8.280 nan 0.000 0.522 82 R N 1.710 121.907 120.500 -0.505 0.000 2.698 82 R HA 0.433 4.763 4.340 -0.017 0.000 0.275 82 R C -1.733 174.326 176.300 -0.401 0.000 1.001 82 R CA -0.773 55.090 56.100 -0.394 0.000 0.896 82 R CB 1.275 31.467 30.300 -0.180 0.000 1.218 82 R HN 0.073 nan 8.270 nan 0.000 0.462 83 F N 2.064 121.884 119.950 -0.217 0.000 2.396 83 F HA 0.469 4.982 4.527 -0.023 0.000 0.343 83 F C 0.385 176.181 175.800 -0.006 0.000 1.104 83 F CA -0.657 57.277 58.000 -0.109 0.000 1.161 83 F CB 1.255 40.147 39.000 -0.180 0.000 1.146 83 F HN 0.264 nan 8.300 nan 0.000 0.522 84 I N 4.036 124.765 120.570 0.265 0.000 2.382 84 I HA 0.441 4.601 4.170 -0.017 0.000 0.286 84 I C -1.138 175.134 176.117 0.259 0.000 1.002 84 I CA -0.692 60.744 61.300 0.228 0.000 1.135 84 I CB 1.502 39.588 38.000 0.144 0.000 1.288 84 I HN 0.155 nan 8.210 nan 0.000 0.448 85 V N 4.719 124.778 119.914 0.241 0.000 2.638 85 V HA 0.386 4.496 4.120 -0.017 0.000 0.306 85 V C -0.880 175.276 176.094 0.102 0.000 1.052 85 V CA -0.531 61.874 62.300 0.175 0.000 0.885 85 V CB 2.410 34.327 31.823 0.157 0.000 0.999 85 V HN 0.608 nan 8.190 nan 0.000 0.424 86 D N 6.268 126.745 120.400 0.128 0.000 2.461 86 D HA 0.406 5.036 4.640 -0.017 0.000 0.240 86 D C -1.704 174.617 176.300 0.035 0.000 1.094 86 D CA -1.959 52.083 54.000 0.070 0.000 0.868 86 D CB 2.711 43.647 40.800 0.226 0.000 1.062 86 D HN 0.221 nan 8.370 nan 0.000 0.530 87 P HA 0.008 nan 4.420 nan 0.000 0.223 87 P C 0.203 177.481 177.300 -0.036 0.000 1.151 87 P CA 0.172 63.256 63.100 -0.028 0.000 0.787 87 P CB 0.682 32.338 31.700 -0.074 0.000 0.788 88 L N 0.115 121.304 121.223 -0.056 0.000 2.620 88 L HA 0.488 4.818 4.340 -0.017 0.000 0.261 88 L C -1.887 174.975 176.870 -0.014 0.000 0.978 88 L CA -1.041 53.751 54.840 -0.080 0.000 0.897 88 L CB 1.454 43.346 42.059 -0.278 0.000 1.207 88 L HN -0.348 nan 8.230 nan 0.000 0.425 89 D N 3.826 124.262 120.400 0.060 0.000 2.232 89 D HA 0.669 5.299 4.640 -0.017 0.000 0.242 89 D C 0.794 177.164 176.300 0.118 0.000 1.093 89 D CA 0.984 55.036 54.000 0.086 0.000 0.845 89 D CB 1.312 42.159 40.800 0.079 0.000 1.124 89 D HN 1.018 nan 8.370 nan 0.000 0.467 90 G N 2.595 111.468 108.800 0.121 0.000 2.356 90 G HA2 -0.240 3.710 3.960 -0.017 0.000 0.233 90 G HA3 -0.240 3.710 3.960 -0.017 0.000 0.233 90 G C 0.951 175.951 174.900 0.166 0.000 1.105 90 G CA 0.189 45.396 45.100 0.179 0.000 0.861 90 G HN 0.541 nan 8.290 nan 0.000 0.493 91 T N 0.176 114.785 114.554 0.093 0.000 2.708 91 T HA -0.138 4.202 4.350 -0.017 0.000 0.266 91 T C 2.597 177.402 174.700 0.174 0.000 1.037 91 T CA 2.260 64.399 62.100 0.065 0.000 1.146 91 T CB -0.295 68.587 68.868 0.023 0.000 0.865 91 T HN 0.484 nan 8.240 nan 0.000 0.435 92 T N 2.583 117.244 114.554 0.178 0.000 2.708 92 T HA -0.123 4.217 4.350 -0.017 0.000 0.266 92 T C 2.076 176.967 174.700 0.319 0.000 1.037 92 T CA 1.143 63.386 62.100 0.239 0.000 1.146 92 T CB -0.462 68.496 68.868 0.150 0.000 0.865 92 T HN 0.303 nan 8.240 nan 0.000 0.435 93 N N 0.942 119.805 118.700 0.270 0.000 2.036 93 N HA -0.085 4.645 4.740 -0.017 0.000 0.195 93 N C 1.512 177.252 175.510 0.384 0.000 1.037 93 N CA 1.063 54.309 53.050 0.326 0.000 0.855 93 N CB -0.778 37.937 38.487 0.380 0.000 1.033 93 N HN 0.376 nan 8.380 nan 0.000 0.423 94 F N 1.371 121.402 119.950 0.134 0.000 2.091 94 F HA -0.198 4.319 4.527 -0.017 0.000 0.299 94 F C 2.228 178.080 175.800 0.087 0.000 1.103 94 F CA 1.017 58.989 58.000 -0.046 0.000 1.228 94 F CB -0.455 38.278 39.000 -0.444 0.000 0.984 94 F HN 0.022 nan 8.300 nan 0.000 0.477 95 L N 0.043 121.437 121.223 0.285 0.000 2.012 95 L HA -0.278 4.052 4.340 -0.017 0.000 0.210 95 L C 2.335 179.188 176.870 -0.027 0.000 1.073 95 L CA 2.101 57.007 54.840 0.109 0.000 0.748 95 L CB -1.063 41.063 42.059 0.112 0.000 0.891 95 L HN 0.257 nan 8.230 nan 0.000 0.431 96 H N -0.788 118.319 119.070 0.062 0.000 2.551 96 H HA 0.194 4.740 4.556 -0.017 0.000 0.266 96 H C 1.398 176.742 175.328 0.027 0.000 0.977 96 H CA 0.657 56.731 56.048 0.043 0.000 1.163 96 H CB 0.111 29.915 29.762 0.071 0.000 1.381 96 H HN 0.577 nan 8.280 nan 0.000 0.581 97 G N 1.585 110.464 108.800 0.131 0.000 2.137 97 G HA2 -0.268 3.682 3.960 -0.017 0.000 0.237 97 G HA3 -0.268 3.682 3.960 -0.017 0.000 0.237 97 G C 0.116 175.213 174.900 0.329 0.000 1.002 97 G CA -0.016 45.141 45.100 0.094 0.000 0.702 97 G HN 0.303 nan 8.290 nan 0.000 0.515 98 I N 1.610 122.402 120.570 0.371 0.000 2.337 98 I HA 0.256 4.416 4.170 -0.017 0.000 0.291 98 I C -1.545 174.829 176.117 0.429 0.000 1.046 98 I CA -2.283 59.220 61.300 0.337 0.000 1.324 98 I CB 1.389 39.551 38.000 0.270 0.000 1.409 98 I HN -0.136 nan 8.210 nan 0.000 0.494 99 P HA 0.075 nan 4.420 nan 0.000 0.238 99 P C -0.543 176.804 177.300 0.079 0.000 1.714 99 P CA 0.453 63.650 63.100 0.162 0.000 0.908 99 P CB -0.626 31.150 31.700 0.126 0.000 1.893 100 F N 2.764 122.696 119.950 -0.029 0.000 2.959 100 F HA 0.415 4.932 4.527 -0.017 0.000 0.379 100 F C -0.730 175.106 175.800 0.060 0.000 1.215 100 F CA -0.856 57.074 58.000 -0.117 0.000 1.190 100 F CB 0.753 39.715 39.000 -0.063 0.000 1.574 100 F HN -0.070 nan 8.300 nan 0.000 0.575 101 F N 1.672 121.464 119.950 -0.263 0.000 2.779 101 F HA 0.955 5.473 4.527 -0.016 0.000 0.316 101 F C -1.299 174.351 175.800 -0.251 0.000 1.164 101 F CA -1.347 56.550 58.000 -0.171 0.000 0.924 101 F CB 1.010 40.018 39.000 0.012 0.000 1.348 101 F HN 0.272 nan 8.300 nan 0.000 0.467 102 A N 0.403 123.285 122.820 0.103 0.000 2.601 102 A HA 0.711 5.021 4.320 -0.017 0.000 0.291 102 A C -2.173 175.472 177.584 0.101 0.000 1.075 102 A CA -0.782 51.243 52.037 -0.018 0.000 0.671 102 A CB 1.256 20.185 19.000 -0.118 0.000 1.277 102 A HN 1.049 nan 8.150 nan 0.000 0.417 103 V N 0.777 120.762 119.914 0.118 0.000 2.532 103 V HA 0.754 4.864 4.120 -0.017 0.000 0.295 103 V C 0.415 176.592 176.094 0.137 0.000 1.041 103 V CA -0.297 62.083 62.300 0.133 0.000 0.926 103 V CB 1.698 33.626 31.823 0.175 0.000 0.992 103 V HN 0.962 nan 8.190 nan 0.000 0.457 104 S N 4.814 120.590 115.700 0.126 0.000 2.605 104 S HA 0.743 5.203 4.470 -0.017 0.000 0.308 104 S C -0.994 173.696 174.600 0.150 0.000 1.113 104 S CA -0.514 57.770 58.200 0.139 0.000 1.049 104 S CB 0.518 63.800 63.200 0.135 0.000 1.001 104 S HN 0.530 nan 8.310 nan 0.000 0.480 105 I N 3.900 124.563 120.570 0.155 0.000 2.447 105 I HA 0.623 4.783 4.170 -0.017 0.000 0.287 105 I C -0.002 176.238 176.117 0.205 0.000 1.023 105 I CA -0.733 60.669 61.300 0.170 0.000 1.083 105 I CB 1.799 39.869 38.000 0.117 0.000 1.245 105 I HN 0.691 nan 8.210 nan 0.000 0.434 106 A N 6.017 128.977 122.820 0.234 0.000 2.337 106 A HA 0.836 5.146 4.320 -0.017 0.000 0.331 106 A C -1.230 176.521 177.584 0.280 0.000 1.137 106 A CA -0.562 51.607 52.037 0.220 0.000 0.807 106 A CB 1.644 20.741 19.000 0.161 0.000 1.250 106 A HN 0.600 nan 8.150 nan 0.000 0.468 107 L N 0.847 122.195 121.223 0.209 0.000 2.282 107 L HA 0.501 4.831 4.340 -0.017 0.000 0.288 107 L C 0.038 176.895 176.870 -0.022 0.000 1.033 107 L CA 0.025 54.897 54.840 0.054 0.000 0.807 107 L CB 1.170 43.267 42.059 0.062 0.000 1.209 107 L HN 0.780 nan 8.230 nan 0.000 0.423 108 E N 3.091 123.218 120.200 -0.121 0.000 2.151 108 E HA 0.495 4.835 4.350 -0.017 0.000 0.275 108 E C -1.295 175.177 176.600 -0.213 0.000 0.936 108 E CA -0.383 55.944 56.400 -0.122 0.000 0.777 108 E CB 1.049 30.678 29.700 -0.118 0.000 1.108 108 E HN 0.697 nan 8.360 nan 0.000 0.401 109 S N 3.673 119.266 115.700 -0.179 0.000 2.552 109 S HA 0.148 4.608 4.470 -0.017 0.000 0.314 109 S C -0.784 173.649 174.600 -0.278 0.000 1.099 109 S CA -0.651 57.354 58.200 -0.325 0.000 1.070 109 S CB 1.509 64.604 63.200 -0.174 0.000 0.998 109 S HN 0.680 nan 8.310 nan 0.000 0.474 110 Q N 1.459 121.040 119.800 -0.366 0.000 2.431 110 Q HA -0.236 4.094 4.340 -0.017 0.000 0.344 110 Q C 1.047 176.969 176.000 -0.130 0.000 1.384 110 Q CA 0.824 56.491 55.803 -0.226 0.000 0.984 110 Q CB -1.717 26.910 28.738 -0.186 0.000 1.204 110 Q HN 1.390 nan 8.270 nan 0.000 0.392 111 G N -0.795 107.934 108.800 -0.118 0.000 2.196 111 G HA2 -0.341 3.609 3.960 -0.017 0.000 0.268 111 G HA3 -0.341 3.609 3.960 -0.017 0.000 0.268 111 G C -0.081 174.815 174.900 -0.006 0.000 0.975 111 G CA 0.700 45.770 45.100 -0.050 0.000 0.648 111 G HN 0.230 nan 8.290 nan 0.000 0.538 112 K N 0.490 120.873 120.400 -0.028 0.000 2.376 112 K HA 0.465 4.775 4.320 -0.017 0.000 0.257 112 K C 0.324 176.934 176.600 0.016 0.000 0.939 112 K CA -1.037 55.258 56.287 0.014 0.000 0.809 112 K CB 1.709 34.211 32.500 0.003 0.000 1.121 112 K HN 0.081 nan 8.250 nan 0.000 0.425 113 I N 4.212 124.821 120.570 0.065 0.000 2.578 113 I HA -0.063 4.097 4.170 -0.017 0.000 0.286 113 I C 1.528 177.683 176.117 0.063 0.000 1.126 113 I CA 0.354 61.698 61.300 0.072 0.000 1.380 113 I CB -0.241 37.835 38.000 0.127 0.000 1.408 113 I HN 0.402 nan 8.210 nan 0.000 0.532 114 V N 3.300 123.247 119.914 0.056 0.000 3.635 114 V HA 0.660 4.770 4.120 -0.017 0.000 0.266 114 V C 0.609 176.755 176.094 0.088 0.000 1.316 114 V CA 0.339 62.677 62.300 0.063 0.000 1.060 114 V CB 0.401 32.256 31.823 0.054 0.000 0.820 114 V HN 0.720 nan 8.190 nan 0.000 0.447 115 A N -0.621 122.263 122.820 0.106 0.000 2.549 115 A HA 0.924 5.234 4.320 -0.017 0.000 0.297 115 A C -0.291 177.386 177.584 0.154 0.000 1.061 115 A CA -0.016 52.102 52.037 0.134 0.000 0.690 115 A CB 1.557 20.648 19.000 0.152 0.000 1.287 115 A HN 1.257 nan 8.150 nan 0.000 0.402 116 G N -0.308 108.587 108.800 0.159 0.000 2.766 116 G HA2 0.636 4.586 3.960 -0.017 0.000 0.297 116 G HA3 0.636 4.586 3.960 -0.017 0.000 0.297 116 G C -1.801 173.204 174.900 0.174 0.000 1.431 116 G CA -0.385 44.815 45.100 0.166 0.000 1.042 116 G HN 1.276 nan 8.290 nan 0.000 0.542 117 V N 2.161 122.180 119.914 0.175 0.000 2.760 117 V HA 0.623 4.733 4.120 -0.017 0.000 0.309 117 V C -0.554 175.662 176.094 0.204 0.000 1.077 117 V CA -0.635 61.777 62.300 0.186 0.000 0.910 117 V CB 1.933 33.838 31.823 0.137 0.000 1.008 117 V HN 0.709 nan 8.190 nan 0.000 0.424 118 I N 4.543 125.276 120.570 0.272 0.000 2.478 118 I HA 0.438 4.598 4.170 -0.017 0.000 0.287 118 I C -1.714 174.656 176.117 0.421 0.000 1.042 118 I CA -0.656 60.806 61.300 0.271 0.000 1.067 118 I CB 2.000 40.099 38.000 0.166 0.000 1.233 118 I HN 0.622 nan 8.210 nan 0.000 0.431 119 Y N 6.841 127.230 120.300 0.148 0.000 2.331 119 Y HA 0.443 4.980 4.550 -0.021 0.000 0.334 119 Y C -0.527 175.398 175.900 0.042 0.000 0.960 119 Y CA -1.275 56.895 58.100 0.117 0.000 1.130 119 Y CB 1.311 39.812 38.460 0.067 0.000 1.164 119 Y HN 0.512 nan 8.280 nan 0.000 0.458 120 N N 8.659 127.111 118.700 -0.413 0.000 2.500 120 N HA 0.283 5.013 4.740 -0.017 0.000 0.236 120 N C -2.154 172.747 175.510 -1.015 0.000 1.022 120 N CA -2.540 50.129 53.050 -0.636 0.000 0.935 120 N CB 1.453 39.673 38.487 -0.445 0.000 1.147 120 N HN 0.395 nan 8.380 nan 0.000 0.512 121 P HA -0.105 nan 4.420 nan 0.000 0.219 121 P C 1.562 178.603 177.300 -0.432 0.000 1.150 121 P CA 0.488 63.116 63.100 -0.788 0.000 0.814 121 P CB 0.714 32.257 31.700 -0.262 0.000 0.787 122 I N 0.901 121.154 120.570 -0.529 0.000 2.142 122 I HA -0.180 3.980 4.170 -0.017 0.000 0.240 122 I C 1.646 177.642 176.117 -0.202 0.000 1.078 122 I CA 1.712 62.798 61.300 -0.357 0.000 1.343 122 I CB -1.600 36.090 38.000 -0.517 0.000 1.046 122 I HN 0.019 nan 8.210 nan 0.000 0.405 123 N N 0.307 118.877 118.700 -0.216 0.000 2.398 123 N HA -0.103 4.627 4.740 -0.017 0.000 0.188 123 N C -0.198 175.284 175.510 -0.046 0.000 1.122 123 N CA 0.084 53.089 53.050 -0.075 0.000 0.866 123 N CB 0.121 38.602 38.487 -0.009 0.000 0.970 123 N HN 0.218 nan 8.380 nan 0.000 0.462 124 D N 1.584 121.914 120.400 -0.117 0.000 2.697 124 D HA -0.209 4.421 4.640 -0.017 0.000 0.235 124 D C -1.115 175.231 176.300 0.076 0.000 1.167 124 D CA 0.792 54.793 54.000 0.001 0.000 0.656 124 D CB -0.947 39.897 40.800 0.074 0.000 1.025 124 D HN 0.377 nan 8.370 nan 0.000 0.419 125 E N 0.450 120.660 120.200 0.017 0.000 2.092 125 E HA 0.384 4.724 4.350 -0.017 0.000 0.271 125 E C -0.470 176.211 176.600 0.135 0.000 0.919 125 E CA -1.072 55.417 56.400 0.149 0.000 0.760 125 E CB 1.325 31.180 29.700 0.258 0.000 1.106 125 E HN 0.261 nan 8.360 nan 0.000 0.408 126 L N 4.459 125.706 121.223 0.041 0.000 2.287 126 L HA 0.477 4.807 4.340 -0.017 0.000 0.287 126 L C -1.650 175.161 176.870 -0.099 0.000 1.022 126 L CA -0.229 54.693 54.840 0.137 0.000 0.814 126 L CB 0.271 42.350 42.059 0.034 0.000 1.217 126 L HN 0.299 nan 8.230 nan 0.000 0.420 127 F N 2.928 123.053 119.950 0.292 0.000 2.482 127 F HA 0.738 5.244 4.527 -0.034 0.000 0.331 127 F C 0.322 176.241 175.800 0.198 0.000 1.115 127 F CA -0.383 57.773 58.000 0.260 0.000 0.955 127 F CB 2.271 41.394 39.000 0.204 0.000 1.136 127 F HN 0.560 nan 8.300 nan 0.000 0.452 128 T N 0.293 115.068 114.554 0.369 0.000 2.933 128 T HA 0.932 5.272 4.350 -0.017 0.000 0.305 128 T C -1.024 173.856 174.700 0.300 0.000 1.092 128 T CA -0.873 61.393 62.100 0.276 0.000 1.008 128 T CB 1.871 70.854 68.868 0.192 0.000 1.102 128 T HN 0.932 nan 8.240 nan 0.000 0.469 129 A N 1.960 124.919 122.820 0.233 0.000 2.572 129 A HA 0.823 5.133 4.320 -0.017 0.000 0.295 129 A C -1.197 176.489 177.584 0.170 0.000 1.072 129 A CA -0.963 51.201 52.037 0.212 0.000 0.691 129 A CB 1.600 20.691 19.000 0.151 0.000 1.291 129 A HN 0.874 nan 8.150 nan 0.000 0.404 130 E N 0.263 120.559 120.200 0.160 0.000 2.293 130 E HA 0.586 4.926 4.350 -0.017 0.000 0.270 130 E C 0.129 176.788 176.600 0.099 0.000 0.879 130 E CA -1.115 55.359 56.400 0.123 0.000 0.756 130 E CB 1.650 31.419 29.700 0.116 0.000 1.208 130 E HN 0.917 nan 8.360 nan 0.000 0.428 131 R N 0.927 121.474 120.500 0.078 0.000 2.485 131 R HA 0.203 4.533 4.340 -0.017 0.000 0.304 131 R C 1.139 177.473 176.300 0.057 0.000 0.934 131 R CA 1.051 57.185 56.100 0.058 0.000 1.102 131 R CB -1.392 28.937 30.300 0.048 0.000 0.906 131 R HN 1.008 nan 8.270 nan 0.000 0.407 132 G N 0.575 109.402 108.800 0.046 0.000 2.179 132 G HA2 -0.275 3.675 3.960 -0.017 0.000 0.260 132 G HA3 -0.275 3.675 3.960 -0.017 0.000 0.260 132 G C 1.151 176.088 174.900 0.061 0.000 0.977 132 G CA 0.938 46.064 45.100 0.043 0.000 0.641 132 G HN 1.159 nan 8.290 nan 0.000 0.533 133 S N -0.131 115.624 115.700 0.090 0.000 2.540 133 S HA 0.523 4.983 4.470 -0.017 0.000 0.222 133 S C 1.123 175.850 174.600 0.211 0.000 1.008 133 S CA 1.342 59.629 58.200 0.145 0.000 0.939 133 S CB 0.440 63.734 63.200 0.157 0.000 0.865 133 S HN 2.280 nan 8.310 nan 0.000 0.499 134 G N 1.151 110.011 108.800 0.100 0.000 2.699 134 G HA2 0.204 4.154 3.960 -0.017 0.000 0.686 134 G HA3 0.204 4.154 3.960 -0.017 0.000 0.686 134 G C -0.463 174.419 174.900 -0.030 0.000 1.301 134 G CA -0.650 44.425 45.100 -0.042 0.000 0.816 134 G HN 0.675 nan 8.290 nan 0.000 0.595 135 A N 0.231 122.928 122.820 -0.204 0.000 2.306 135 A HA 0.932 5.242 4.320 -0.017 0.000 0.314 135 A C -0.629 176.753 177.584 -0.336 0.000 1.164 135 A CA -0.316 51.677 52.037 -0.073 0.000 0.822 135 A CB 0.717 19.716 19.000 -0.001 0.000 1.130 135 A HN 1.331 nan 8.150 nan 0.000 0.496 136 F N 0.596 120.632 119.950 0.143 0.000 2.565 136 F HA 0.563 5.094 4.527 0.006 0.000 0.313 136 F C -0.662 175.248 175.800 0.184 0.000 1.091 136 F CA -0.536 57.538 58.000 0.122 0.000 0.915 136 F CB 2.237 41.264 39.000 0.045 0.000 1.208 136 F HN 0.534 nan 8.300 nan 0.000 0.453 137 F N 4.202 124.225 119.950 0.121 0.000 2.445 137 F HA 0.465 4.975 4.527 -0.029 0.000 0.348 137 F C -0.051 175.684 175.800 -0.110 0.000 1.125 137 F CA -1.308 56.603 58.000 -0.148 0.000 0.983 137 F CB 0.520 39.427 39.000 -0.155 0.000 1.198 137 F HN 0.521 nan 8.300 nan 0.000 0.436 138 N N 5.505 123.819 118.700 -0.642 0.000 2.669 138 N HA -0.249 4.481 4.740 -0.017 0.000 0.266 138 N C -0.193 175.130 175.510 -0.313 0.000 1.024 138 N CA 1.569 54.272 53.050 -0.579 0.000 0.766 138 N CB -0.907 37.022 38.487 -0.930 0.000 0.898 138 N HN 0.786 nan 8.380 nan 0.000 0.548 139 D N -4.676 115.652 120.400 -0.120 0.000 3.079 139 D HA -0.226 4.404 4.640 -0.017 0.000 0.214 139 D C 0.595 176.973 176.300 0.130 0.000 1.145 139 D CA 1.928 55.906 54.000 -0.037 0.000 0.958 139 D CB -1.318 39.417 40.800 -0.108 0.000 1.117 139 D HN 0.907 nan 8.370 nan 0.000 0.416 140 R N 0.617 121.212 120.500 0.159 0.000 2.445 140 R HA 0.665 4.995 4.340 -0.017 0.000 0.308 140 R C 0.137 176.540 176.300 0.171 0.000 0.961 140 R CA -0.750 55.446 56.100 0.159 0.000 0.862 140 R CB 0.949 31.287 30.300 0.064 0.000 1.144 140 R HN 0.050 nan 8.270 nan 0.000 0.447 141 R N 1.536 122.049 120.500 0.022 0.000 2.458 141 R HA 0.156 4.486 4.340 -0.017 0.000 0.303 141 R C -0.711 175.482 176.300 -0.178 0.000 1.013 141 R CA -0.277 55.613 56.100 -0.349 0.000 1.026 141 R CB -0.506 29.647 30.300 -0.245 0.000 0.948 141 R HN 0.777 nan 8.270 nan 0.000 0.417 142 C N 3.644 122.821 119.300 -0.205 0.000 2.527 142 C HA 0.775 5.225 4.460 -0.017 0.000 0.396 142 C C 0.770 175.719 174.990 -0.069 0.000 1.289 142 C CA -0.328 58.661 59.018 -0.048 0.000 2.047 142 C CB 0.070 27.825 27.740 0.024 0.000 2.568 142 C HN 0.830 nan 8.230 nan 0.000 0.573 143 R N 1.949 122.434 120.500 -0.024 0.000 2.538 143 R HA 0.732 5.062 4.340 -0.017 0.000 0.292 143 R C -0.464 175.837 176.300 0.002 0.000 1.008 143 R CA -0.258 55.830 56.100 -0.020 0.000 0.896 143 R CB -0.041 30.253 30.300 -0.010 0.000 1.187 143 R HN 1.323 nan 8.270 nan 0.000 0.440 144 V N 0.457 120.373 119.914 0.004 0.000 3.332 144 V HA 0.429 4.539 4.120 -0.017 0.000 0.305 144 V C 1.084 177.204 176.094 0.043 0.000 1.114 144 V CA -0.051 62.265 62.300 0.027 0.000 1.194 144 V CB 0.995 32.840 31.823 0.038 0.000 1.027 144 V HN 1.436 nan 8.190 nan 0.000 0.492 145 S N 2.149 117.882 115.700 0.056 0.000 2.573 145 S HA 0.440 4.900 4.470 -0.017 0.000 0.277 145 S C 0.807 175.453 174.600 0.077 0.000 1.346 145 S CA -0.099 58.136 58.200 0.059 0.000 1.034 145 S CB 0.986 64.223 63.200 0.063 0.000 0.879 145 S HN 1.984 nan 8.310 nan 0.000 0.528 146 A N 2.817 125.675 122.820 0.064 0.000 2.415 146 A HA 0.303 4.613 4.320 -0.017 0.000 0.248 146 A C 0.878 178.491 177.584 0.048 0.000 1.299 146 A CA -0.537 51.541 52.037 0.067 0.000 0.899 146 A CB -0.301 18.727 19.000 0.045 0.000 0.997 146 A HN 0.828 nan 8.150 nan 0.000 0.506 147 R N -0.233 120.301 120.500 0.056 0.000 2.643 147 R HA 0.356 4.686 4.340 -0.017 0.000 0.270 147 R C 0.708 177.032 176.300 0.039 0.000 1.061 147 R CA 0.111 56.235 56.100 0.039 0.000 1.107 147 R CB 0.514 30.843 30.300 0.048 0.000 0.999 147 R HN 0.365 nan 8.270 nan 0.000 0.460 148 R N 0.924 121.417 120.500 -0.011 0.000 2.492 148 R HA 0.099 4.429 4.340 -0.017 0.000 0.219 148 R C 0.324 176.616 176.300 -0.012 0.000 0.886 148 R CA 0.028 56.098 56.100 -0.049 0.000 1.003 148 R CB 0.730 30.896 30.300 -0.224 0.000 1.345 148 R HN 0.467 nan 8.270 nan 0.000 0.631 149 R N 1.586 122.080 120.500 -0.009 0.000 2.312 149 R HA 0.327 4.657 4.340 -0.017 0.000 0.311 149 R C 1.007 177.315 176.300 0.013 0.000 1.004 149 R CA -0.281 55.818 56.100 -0.002 0.000 0.902 149 R CB -0.185 30.110 30.300 -0.009 0.000 1.073 149 R HN 0.055 nan 8.270 nan 0.000 0.457 150 L N 1.892 123.122 121.223 0.011 0.000 2.079 150 L HA -0.205 4.125 4.340 -0.017 0.000 0.210 150 L C 3.334 180.213 176.870 0.016 0.000 1.081 150 L CA 2.206 57.054 54.840 0.015 0.000 0.752 150 L CB -0.516 41.541 42.059 -0.003 0.000 0.896 150 L HN 0.988 nan 8.230 nan 0.000 0.433 151 E N 0.114 120.318 120.200 0.007 0.000 2.187 151 E HA -0.279 4.061 4.350 -0.017 0.000 0.199 151 E C 1.519 178.128 176.600 0.014 0.000 1.004 151 E CA 1.840 58.244 56.400 0.007 0.000 0.813 151 E CB -0.631 29.070 29.700 0.001 0.000 0.736 151 E HN 0.577 nan 8.360 nan 0.000 0.468 152 D N -1.279 119.132 120.400 0.017 0.000 2.328 152 D HA 0.144 4.774 4.640 -0.017 0.000 0.221 152 D C -0.200 176.121 176.300 0.036 0.000 1.072 152 D CA -0.106 53.907 54.000 0.023 0.000 0.850 152 D CB -0.382 40.428 40.800 0.018 0.000 0.922 152 D HN 0.408 nan 8.370 nan 0.000 0.516 153 C N 0.746 120.071 119.300 0.042 0.000 2.366 153 C HA 0.495 4.945 4.460 -0.017 0.000 0.345 153 C C 0.420 175.453 174.990 0.071 0.000 1.209 153 C CA -0.711 58.343 59.018 0.061 0.000 2.050 153 C CB 1.948 29.728 27.740 0.067 0.000 2.359 153 C HN -0.035 nan 8.230 nan 0.000 0.527 154 V N 5.348 125.317 119.914 0.091 0.000 2.347 154 V HA 0.453 4.563 4.120 -0.017 0.000 0.280 154 V C -0.223 175.958 176.094 0.144 0.000 1.021 154 V CA -0.203 62.160 62.300 0.105 0.000 0.847 154 V CB 0.975 32.866 31.823 0.114 0.000 0.990 154 V HN 0.601 nan 8.190 nan 0.000 0.444 155 I N 4.098 124.762 120.570 0.156 0.000 2.404 155 I HA 0.657 4.817 4.170 -0.017 0.000 0.293 155 I C 0.473 176.715 176.117 0.208 0.000 0.992 155 I CA -0.479 60.959 61.300 0.230 0.000 1.149 155 I CB 1.697 39.874 38.000 0.295 0.000 1.315 155 I HN 0.645 nan 8.210 nan 0.000 0.446 156 A N 4.473 127.450 122.820 0.261 0.000 2.304 156 A HA 0.793 5.103 4.320 -0.017 0.000 0.301 156 A C 0.066 177.737 177.584 0.145 0.000 1.132 156 A CA -0.259 51.902 52.037 0.207 0.000 0.819 156 A CB 1.292 20.488 19.000 0.326 0.000 1.094 156 A HN 0.756 nan 8.150 nan 0.000 0.492 157 T N -0.562 113.915 114.554 -0.129 0.000 2.762 157 T HA 0.707 5.047 4.350 -0.017 0.000 0.301 157 T C -0.166 174.383 174.700 -0.252 0.000 1.299 157 T CA 0.216 61.963 62.100 -0.588 0.000 1.005 157 T CB 1.612 69.598 68.868 -1.470 0.000 1.377 157 T HN 1.575 nan 8.240 nan 0.000 0.504 158 G N 0.249 108.857 108.800 -0.320 0.000 2.733 158 G HA2 0.709 4.659 3.960 -0.017 0.000 0.288 158 G HA3 0.709 4.659 3.960 -0.017 0.000 0.288 158 G C 0.256 175.053 174.900 -0.171 0.000 1.373 158 G CA -0.071 44.951 45.100 -0.130 0.000 0.895 158 G HN 1.135 nan 8.290 nan 0.000 0.479 171 L N 0.737 121.867 121.223 -0.156 0.000 2.217 171 L HA -0.056 4.274 4.340 -0.017 0.000 0.211 171 L C 2.173 178.951 176.870 -0.154 0.000 1.107 171 L CA 1.390 56.096 54.840 -0.223 0.000 0.783 171 L CB -0.298 41.712 42.059 -0.083 0.000 0.919 171 L HN 0.477 nan 8.230 nan 0.000 0.442 172 I N 0.190 120.708 120.570 -0.085 0.000 2.179 172 I HA -0.288 3.872 4.170 -0.017 0.000 0.242 172 I C 2.301 178.364 176.117 -0.090 0.000 1.088 172 I CA 1.794 63.056 61.300 -0.064 0.000 1.357 172 I CB -0.107 37.875 38.000 -0.029 0.000 1.051 172 I HN 0.241 nan 8.210 nan 0.000 0.409 173 E N -0.182 119.961 120.200 -0.095 0.000 2.072 173 E HA -0.207 4.133 4.350 -0.017 0.000 0.191 173 E C 2.081 178.596 176.600 -0.142 0.000 0.985 173 E CA 1.251 57.582 56.400 -0.115 0.000 0.801 173 E CB -0.320 29.376 29.700 -0.006 0.000 0.750 173 E HN 0.412 nan 8.360 nan 0.000 0.452 174 L N 1.479 122.616 121.223 -0.142 0.000 2.046 174 L HA -0.175 4.155 4.340 -0.017 0.000 0.208 174 L C 2.297 179.139 176.870 -0.048 0.000 1.077 174 L CA 1.747 56.569 54.840 -0.030 0.000 0.747 174 L CB -0.386 41.550 42.059 -0.206 0.000 0.896 174 L HN -0.039 nan 8.230 nan 0.000 0.432 175 R N -0.738 119.710 120.500 -0.087 0.000 2.073 175 R HA -0.166 4.164 4.340 -0.017 0.000 0.234 175 R C 2.030 178.287 176.300 -0.072 0.000 1.134 175 R CA 1.585 57.646 56.100 -0.065 0.000 0.952 175 R CB -0.226 30.037 30.300 -0.062 0.000 0.850 175 R HN 0.458 nan 8.270 nan 0.000 0.433 176 N N 0.289 118.930 118.700 -0.099 0.000 2.069 176 N HA -0.156 4.574 4.740 -0.017 0.000 0.191 176 N C 1.854 177.283 175.510 -0.134 0.000 1.031 176 N CA 1.549 54.530 53.050 -0.114 0.000 0.852 176 N CB -0.452 37.951 38.487 -0.140 0.000 1.018 176 N HN 0.077 nan 8.380 nan 0.000 0.423 177 V N 2.196 121.998 119.914 -0.187 0.000 2.270 177 V HA -0.184 3.926 4.120 -0.017 0.000 0.245 177 V C 2.466 178.521 176.094 -0.064 0.000 1.043 177 V CA 1.699 63.882 62.300 -0.196 0.000 1.014 177 V CB -0.607 30.981 31.823 -0.393 0.000 0.645 177 V HN 0.344 nan 8.190 nan 0.000 0.447 178 M N 0.974 120.565 119.600 -0.015 0.000 2.144 178 M HA -0.174 4.296 4.480 -0.017 0.000 0.260 178 M C 1.902 178.197 176.300 -0.009 0.000 1.067 178 M CA 2.457 57.763 55.300 0.011 0.000 1.095 178 M CB -0.358 32.250 32.600 0.014 0.000 1.365 178 M HN 0.273 nan 8.290 nan 0.000 0.406 179 A N -0.066 122.738 122.820 -0.028 0.000 2.168 179 A HA 0.061 4.370 4.320 -0.017 0.000 0.215 179 A C 1.894 179.462 177.584 -0.026 0.000 1.152 179 A CA 1.687 53.708 52.037 -0.027 0.000 0.716 179 A CB -0.953 18.027 19.000 -0.034 0.000 0.794 179 A HN 0.749 nan 8.150 nan 0.000 0.465 180 E N -0.488 119.693 120.200 -0.032 0.000 2.290 180 E HA 0.382 4.721 4.350 -0.017 0.000 0.197 180 E C 0.991 177.583 176.600 -0.012 0.000 0.948 180 E CA 0.683 57.065 56.400 -0.029 0.000 0.895 180 E CB -0.850 28.821 29.700 -0.048 0.000 0.865 180 E HN 1.013 nan 8.360 nan 0.000 0.486 181 V N -2.000 117.913 119.914 -0.002 0.000 2.973 181 V HA 0.626 4.736 4.120 -0.017 0.000 0.314 181 V C 1.399 177.504 176.094 0.019 0.000 1.066 181 V CA 0.327 62.638 62.300 0.018 0.000 1.021 181 V CB 1.486 33.334 31.823 0.042 0.000 1.076 181 V HN 0.204 nan 8.190 nan 0.000 0.462 182 S N 2.136 117.852 115.700 0.026 0.000 2.387 182 S HA 0.278 4.738 4.470 -0.017 0.000 0.226 182 S C 0.809 175.424 174.600 0.026 0.000 1.026 182 S CA 0.917 59.132 58.200 0.024 0.000 0.972 182 S CB -0.691 62.525 63.200 0.027 0.000 0.814 182 S HN 1.740 nan 8.310 nan 0.000 0.477 183 G N 0.402 109.224 108.800 0.037 0.000 2.718 183 G HA2 0.586 4.536 3.960 -0.017 0.000 0.295 183 G HA3 0.586 4.536 3.960 -0.017 0.000 0.295 183 G C -1.468 173.458 174.900 0.042 0.000 1.421 183 G CA -0.638 44.480 45.100 0.031 0.000 0.902 183 G HN 0.189 nan 8.290 nan 0.000 0.501 184 I N 0.946 121.525 120.570 0.015 0.000 2.493 184 I HA 0.608 4.768 4.170 -0.017 0.000 0.298 184 I C -0.494 175.562 176.117 -0.101 0.000 0.998 184 I CA -0.998 60.306 61.300 0.006 0.000 1.137 184 I CB 1.924 39.937 38.000 0.021 0.000 1.310 184 I HN 0.274 nan 8.210 nan 0.000 0.445 185 R N 4.526 124.913 120.500 -0.188 0.000 2.599 185 R HA 0.491 4.821 4.340 -0.017 0.000 0.295 185 R C -0.432 175.558 176.300 -0.518 0.000 0.963 185 R CA -0.832 54.964 56.100 -0.507 0.000 0.883 185 R CB 2.422 32.203 30.300 -0.866 0.000 1.171 185 R HN 0.467 nan 8.270 nan 0.000 0.450 186 R N 3.423 123.587 120.500 -0.561 0.000 2.415 186 R HA 0.226 4.556 4.340 -0.017 0.000 0.292 186 R C -0.288 175.803 176.300 -0.348 0.000 1.295 186 R CA -0.242 55.644 56.100 -0.355 0.000 1.137 186 R CB 0.102 30.290 30.300 -0.186 0.000 1.135 186 R HN 0.471 nan 8.270 nan 0.000 0.560 187 F N 0.689 120.607 119.950 -0.053 0.000 2.664 187 F HA 0.222 4.738 4.527 -0.018 0.000 0.296 187 F C 1.832 177.670 175.800 0.063 0.000 1.125 187 F CA 0.706 58.657 58.000 -0.082 0.000 1.444 187 F CB 0.392 39.269 39.000 -0.206 0.000 1.114 187 F HN 0.785 nan 8.300 nan 0.000 0.576 188 G N 0.933 109.854 108.800 0.203 0.000 2.132 188 G HA2 -0.192 3.758 3.960 -0.017 0.000 0.228 188 G HA3 -0.192 3.758 3.960 -0.017 0.000 0.228 188 G C 0.065 175.070 174.900 0.176 0.000 1.000 188 G CA 0.221 45.418 45.100 0.161 0.000 0.693 188 G HN 0.523 nan 8.290 nan 0.000 0.515 189 T N -3.746 110.910 114.554 0.169 0.000 3.187 189 T HA 0.781 5.121 4.350 -0.017 0.000 0.328 189 T C 1.074 175.754 174.700 -0.032 0.000 0.951 189 T CA 0.451 62.596 62.100 0.075 0.000 1.049 189 T CB 1.371 70.239 68.868 0.001 0.000 1.015 189 T HN 1.414 nan 8.240 nan 0.000 0.461 190 A N 3.236 126.047 122.820 -0.016 0.000 1.877 190 A HA 0.260 4.570 4.320 -0.017 0.000 0.216 190 A C 2.547 179.980 177.584 -0.251 0.000 1.186 190 A CA 1.797 53.771 52.037 -0.105 0.000 0.620 190 A CB -1.200 17.845 19.000 0.075 0.000 0.822 190 A HN 1.290 nan 8.150 nan 0.000 0.443 191 A N -0.939 121.801 122.820 -0.133 0.000 1.902 191 A HA -0.030 4.280 4.320 -0.017 0.000 0.217 191 A C 2.087 179.509 177.584 -0.269 0.000 1.181 191 A CA 1.748 53.701 52.037 -0.140 0.000 0.623 191 A CB -0.573 18.402 19.000 -0.041 0.000 0.818 191 A HN 0.494 nan 8.150 nan 0.000 0.443 192 L N -0.012 121.016 121.223 -0.324 0.000 2.141 192 L HA -0.118 4.212 4.340 -0.017 0.000 0.209 192 L C 1.556 178.099 176.870 -0.545 0.000 1.094 192 L CA 1.909 56.449 54.840 -0.501 0.000 0.763 192 L CB -0.621 41.032 42.059 -0.676 0.000 0.908 192 L HN 0.333 nan 8.230 nan 0.000 0.437 193 D N -0.925 119.184 120.400 -0.486 0.000 2.144 193 D HA -0.144 4.486 4.640 -0.017 0.000 0.200 193 D C 2.335 178.320 176.300 -0.525 0.000 0.978 193 D CA 1.088 54.775 54.000 -0.521 0.000 0.833 193 D CB 0.059 40.336 40.800 -0.872 0.000 0.961 193 D HN 0.313 nan 8.370 nan 0.000 0.470 194 L N 0.625 121.508 121.223 -0.567 0.000 2.072 194 L HA -0.089 4.241 4.340 -0.017 0.000 0.205 194 L C 2.553 179.290 176.870 -0.222 0.000 1.079 194 L CA 0.890 55.538 54.840 -0.319 0.000 0.752 194 L CB -0.317 41.614 42.059 -0.213 0.000 0.906 194 L HN -0.047 nan 8.230 nan 0.000 0.436 195 A N -0.526 122.089 122.820 -0.340 0.000 1.883 195 A HA -0.269 4.041 4.320 -0.017 0.000 0.217 195 A C 2.072 179.397 177.584 -0.432 0.000 1.186 195 A CA 1.654 53.351 52.037 -0.567 0.000 0.624 195 A CB -0.916 17.366 19.000 -1.195 0.000 0.822 195 A HN 0.348 nan 8.150 nan 0.000 0.444 196 Y N -0.072 119.914 120.300 -0.525 0.000 2.165 196 Y HA -0.171 4.365 4.550 -0.022 0.000 0.286 196 Y C 2.692 178.516 175.900 -0.127 0.000 1.155 196 Y CA 0.859 58.796 58.100 -0.272 0.000 1.164 196 Y CB -1.008 37.367 38.460 -0.143 0.000 0.978 196 Y HN 0.096 nan 8.280 nan 0.000 0.513 197 V N -0.322 119.625 119.914 0.055 0.000 2.287 197 V HA -0.345 3.765 4.120 -0.017 0.000 0.248 197 V C 2.529 178.637 176.094 0.023 0.000 1.053 197 V CA 1.839 64.179 62.300 0.067 0.000 1.027 197 V CB -1.384 30.497 31.823 0.097 0.000 0.646 197 V HN 0.440 nan 8.190 nan 0.000 0.447 198 A N -0.211 122.598 122.820 -0.019 0.000 1.898 198 A HA -0.041 4.269 4.320 -0.017 0.000 0.216 198 A C 2.306 179.895 177.584 0.007 0.000 1.181 198 A CA 1.860 53.892 52.037 -0.009 0.000 0.620 198 A CB -0.656 18.338 19.000 -0.010 0.000 0.819 198 A HN 0.587 nan 8.150 nan 0.000 0.442 199 A N -1.915 120.900 122.820 -0.008 0.000 2.167 199 A HA 0.380 4.690 4.320 -0.017 0.000 0.214 199 A C 1.850 179.416 177.584 -0.029 0.000 1.151 199 A CA 1.356 53.398 52.037 0.009 0.000 0.735 199 A CB -0.868 18.100 19.000 -0.053 0.000 0.802 199 A HN 1.925 nan 8.150 nan 0.000 0.467 200 G N -0.991 107.795 108.800 -0.024 0.000 2.132 200 G HA2 -0.270 3.680 3.960 -0.017 0.000 0.234 200 G HA3 -0.270 3.680 3.960 -0.017 0.000 0.234 200 G C 0.899 175.787 174.900 -0.019 0.000 0.989 200 G CA 0.541 45.642 45.100 0.001 0.000 0.676 200 G HN 0.538 nan 8.290 nan 0.000 0.522 201 R N 0.000 120.452 120.500 -0.081 0.000 2.119 201 R HA 0.125 4.455 4.340 -0.017 0.000 0.222 201 R C 1.626 177.961 176.300 0.059 0.000 1.088 201 R CA 1.580 57.619 56.100 -0.101 0.000 0.984 201 R CB -0.057 30.003 30.300 -0.400 0.000 0.884 201 R HN 0.640 nan 8.270 nan 0.000 0.447 202 T N -2.664 111.968 114.554 0.130 0.000 2.926 202 T HA 0.235 4.575 4.350 -0.017 0.000 0.289 202 T C 0.112 174.899 174.700 0.145 0.000 1.054 202 T CA -1.023 61.185 62.100 0.180 0.000 1.015 202 T CB 2.141 71.171 68.868 0.269 0.000 1.167 202 T HN -0.141 nan 8.240 nan 0.000 0.526 203 D N 0.047 120.536 120.400 0.148 0.000 2.350 203 D HA 0.314 4.944 4.640 -0.017 0.000 0.213 203 D C 0.965 177.362 176.300 0.161 0.000 1.031 203 D CA 0.488 54.568 54.000 0.134 0.000 0.861 203 D CB 0.499 41.367 40.800 0.112 0.000 0.926 203 D HN 0.915 nan 8.370 nan 0.000 0.520 204 G N 0.316 109.242 108.800 0.210 0.000 2.328 204 G HA2 0.382 4.332 3.960 -0.017 0.000 0.295 204 G HA3 0.382 4.332 3.960 -0.017 0.000 0.295 204 G C -2.267 172.864 174.900 0.385 0.000 1.413 204 G CA -0.907 44.347 45.100 0.257 0.000 0.817 204 G HN 0.006 nan 8.290 nan 0.000 0.546 205 F N 0.032 120.107 119.950 0.207 0.000 2.628 205 F HA 0.782 5.298 4.527 -0.018 0.000 0.309 205 F C -1.732 174.260 175.800 0.319 0.000 1.108 205 F CA -1.357 56.770 58.000 0.212 0.000 0.971 205 F CB 1.665 40.736 39.000 0.119 0.000 1.279 205 F HN 0.930 nan 8.300 nan 0.000 0.441 206 W N 5.651 126.446 121.300 -0.841 0.000 3.127 206 W HA 0.802 5.449 4.660 -0.022 0.000 0.330 206 W C -2.058 173.882 176.519 -0.965 0.000 1.187 206 W CA -0.784 56.093 57.345 -0.780 0.000 1.198 206 W CB 1.368 30.652 29.460 -0.294 0.000 1.408 206 W HN 0.868 nan 8.180 nan 0.000 0.529 207 E N 1.949 121.720 120.200 -0.715 0.000 2.412 207 E HA 0.254 4.594 4.350 -0.017 0.000 0.279 207 E C -1.266 175.216 176.600 -0.196 0.000 0.984 207 E CA -0.658 55.422 56.400 -0.534 0.000 0.788 207 E CB 2.039 31.508 29.700 -0.385 0.000 1.277 207 E HN 0.534 nan 8.360 nan 0.000 0.455 208 D N 1.422 121.711 120.400 -0.186 0.000 2.326 208 D HA 0.152 4.782 4.640 -0.017 0.000 0.251 208 D C -0.300 175.933 176.300 -0.112 0.000 1.023 208 D CA -0.471 53.457 54.000 -0.121 0.000 0.966 208 D CB 1.016 41.715 40.800 -0.168 0.000 1.156 208 D HN 0.594 nan 8.370 nan 0.000 0.494 209 N N 0.514 119.167 118.700 -0.079 0.000 2.669 209 N HA -0.210 4.520 4.740 -0.017 0.000 0.266 209 N C -1.595 173.879 175.510 -0.060 0.000 1.024 209 N CA 0.188 53.198 53.050 -0.066 0.000 0.766 209 N CB -0.908 37.536 38.487 -0.071 0.000 0.898 209 N HN 0.226 nan 8.380 nan 0.000 0.548 210 L N 1.235 122.426 121.223 -0.054 0.000 2.334 210 L HA 0.539 4.869 4.340 -0.017 0.000 0.273 210 L C 0.112 176.899 176.870 -0.138 0.000 1.013 210 L CA -0.478 54.331 54.840 -0.053 0.000 0.816 210 L CB 1.727 43.793 42.059 0.012 0.000 1.278 210 L HN 0.227 nan 8.230 nan 0.000 0.431 211 Q N 2.537 122.167 119.800 -0.283 0.000 2.221 211 Q HA 0.268 4.598 4.340 -0.017 0.000 0.242 211 Q C 1.164 176.769 176.000 -0.659 0.000 0.940 211 Q CA -0.440 54.955 55.803 -0.679 0.000 0.896 211 Q CB 1.226 29.176 28.738 -1.314 0.000 1.226 211 Q HN 0.546 nan 8.270 nan 0.000 0.463 212 I N -0.036 120.085 120.570 -0.748 0.000 2.145 212 I HA -0.307 3.853 4.170 -0.017 0.000 0.244 212 I C 1.935 177.857 176.117 -0.324 0.000 1.075 212 I CA 1.767 62.757 61.300 -0.516 0.000 1.332 212 I CB -0.545 37.090 38.000 -0.607 0.000 1.033 212 I HN 0.750 nan 8.210 nan 0.000 0.410 213 W N 0.454 121.741 121.300 -0.022 0.000 2.465 213 W HA -0.038 4.611 4.660 -0.019 0.000 0.268 213 W C 1.624 178.170 176.519 0.045 0.000 1.242 213 W CA 0.594 57.946 57.345 0.012 0.000 1.248 213 W CB -1.224 28.247 29.460 0.018 0.000 1.118 213 W HN 0.008 nan 8.180 nan 0.000 0.587 214 D N 0.737 121.116 120.400 -0.036 0.000 2.183 214 D HA -0.086 4.544 4.640 -0.017 0.000 0.203 214 D C 2.029 178.373 176.300 0.074 0.000 0.969 214 D CA 1.517 55.557 54.000 0.067 0.000 0.842 214 D CB -0.270 40.530 40.800 -0.000 0.000 0.957 214 D HN 0.350 nan 8.370 nan 0.000 0.484 215 M N -0.328 119.322 119.600 0.085 0.000 2.491 215 M HA 0.196 4.666 4.480 -0.017 0.000 0.259 215 M C 2.059 178.481 176.300 0.204 0.000 1.163 215 M CA -0.024 55.371 55.300 0.159 0.000 1.109 215 M CB 0.641 33.383 32.600 0.237 0.000 1.353 215 M HN -0.120 nan 8.290 nan 0.000 0.500 216 A N 1.095 124.029 122.820 0.191 0.000 1.865 216 A HA -0.096 4.214 4.320 -0.017 0.000 0.217 216 A C 2.301 179.989 177.584 0.174 0.000 1.191 216 A CA 2.255 54.413 52.037 0.201 0.000 0.623 216 A CB -0.896 18.155 19.000 0.086 0.000 0.826 216 A HN 0.455 nan 8.150 nan 0.000 0.444 217 A N -0.839 122.068 122.820 0.144 0.000 1.929 217 A HA 0.218 4.528 4.320 -0.017 0.000 0.216 217 A C 2.376 180.020 177.584 0.101 0.000 1.176 217 A CA 1.728 53.844 52.037 0.131 0.000 0.628 217 A CB -1.255 17.827 19.000 0.138 0.000 0.816 217 A HN 0.728 nan 8.150 nan 0.000 0.444 218 G N 0.233 109.078 108.800 0.076 0.000 2.418 218 G HA2 -0.176 3.774 3.960 -0.017 0.000 0.217 218 G HA3 -0.176 3.774 3.960 -0.017 0.000 0.217 218 G C 1.497 176.423 174.900 0.043 0.000 1.158 218 G CA 1.131 46.245 45.100 0.024 0.000 0.771 218 G HN 0.466 nan 8.290 nan 0.000 0.545 219 I N 0.188 120.806 120.570 0.081 0.000 2.226 219 I HA -0.132 4.028 4.170 -0.017 0.000 0.245 219 I C 2.554 178.699 176.117 0.047 0.000 1.100 219 I CA 0.683 62.023 61.300 0.067 0.000 1.374 219 I CB -0.182 37.867 38.000 0.082 0.000 1.057 219 I HN 0.206 nan 8.210 nan 0.000 0.413 220 L N 0.337 121.601 121.223 0.069 0.000 2.056 220 L HA -0.187 4.143 4.340 -0.017 0.000 0.207 220 L C 2.433 179.325 176.870 0.037 0.000 1.078 220 L CA 1.791 56.664 54.840 0.055 0.000 0.749 220 L CB -0.445 41.663 42.059 0.083 0.000 0.901 220 L HN 0.133 nan 8.230 nan 0.000 0.433 221 M N -1.415 118.216 119.600 0.052 0.000 2.073 221 M HA -0.258 4.212 4.480 -0.017 0.000 0.258 221 M C 2.116 178.417 176.300 0.003 0.000 1.070 221 M CA 2.220 57.547 55.300 0.045 0.000 1.103 221 M CB -0.518 32.116 32.600 0.057 0.000 1.321 221 M HN 0.203 nan 8.290 nan 0.000 0.405 222 V N -0.073 119.836 119.914 -0.009 0.000 2.287 222 V HA -0.292 3.817 4.120 -0.017 0.000 0.248 222 V C 2.390 178.430 176.094 -0.090 0.000 1.053 222 V CA 2.138 64.420 62.300 -0.029 0.000 1.027 222 V CB -0.767 31.056 31.823 0.000 0.000 0.646 222 V HN 0.421 nan 8.190 nan 0.000 0.447 223 R N 0.495 120.936 120.500 -0.098 0.000 2.081 223 R HA -0.119 4.211 4.340 -0.017 0.000 0.235 223 R C 2.133 178.340 176.300 -0.154 0.000 1.131 223 R CA 1.498 57.489 56.100 -0.181 0.000 0.960 223 R CB -0.539 29.681 30.300 -0.132 0.000 0.856 223 R HN 0.470 nan 8.270 nan 0.000 0.436 224 E N -0.245 119.908 120.200 -0.078 0.000 2.268 224 E HA -0.056 4.284 4.350 -0.017 0.000 0.195 224 E C 1.267 177.815 176.600 -0.087 0.000 0.995 224 E CA 1.126 57.488 56.400 -0.063 0.000 0.836 224 E CB 0.012 29.704 29.700 -0.014 0.000 0.763 224 E HN 0.444 nan 8.360 nan 0.000 0.491 225 A N -0.278 122.491 122.820 -0.086 0.000 2.275 225 A HA 0.356 4.666 4.320 -0.017 0.000 0.212 225 A C 1.576 179.105 177.584 -0.092 0.000 1.201 225 A CA 0.870 52.859 52.037 -0.079 0.000 0.843 225 A CB 0.098 19.071 19.000 -0.044 0.000 0.873 225 A HN 0.238 nan 8.150 nan 0.000 0.492 226 G N -2.027 106.681 108.800 -0.153 0.000 2.159 226 G HA2 -0.013 3.937 3.960 -0.017 0.000 0.227 226 G HA3 -0.013 3.937 3.960 -0.017 0.000 0.227 226 G C 0.685 175.417 174.900 -0.281 0.000 0.986 226 G CA 0.236 45.218 45.100 -0.196 0.000 0.651 226 G HN 1.286 nan 8.290 nan 0.000 0.523 227 G N -1.001 107.638 108.800 -0.268 0.000 2.568 227 G HA2 0.759 4.709 3.960 -0.017 0.000 0.293 227 G HA3 0.759 4.709 3.960 -0.017 0.000 0.293 227 G C -0.650 173.924 174.900 -0.544 0.000 1.347 227 G CA -1.004 43.968 45.100 -0.213 0.000 1.039 227 G HN 0.356 nan 8.290 nan 0.000 0.523 228 F N -2.078 117.876 119.950 0.007 0.000 2.603 228 F HA 0.608 5.161 4.527 0.043 0.000 0.317 228 F C -0.213 175.592 175.800 0.010 0.000 1.066 228 F CA -0.777 57.221 58.000 -0.004 0.000 0.941 228 F CB 2.745 41.730 39.000 -0.025 0.000 1.291 228 F HN 0.236 nan 8.300 nan 0.000 0.472 229 V N 1.103 121.123 119.914 0.178 0.000 2.577 229 V HA 0.693 4.803 4.120 -0.017 0.000 0.303 229 V C -0.604 175.527 176.094 0.061 0.000 1.042 229 V CA -0.613 61.745 62.300 0.098 0.000 0.872 229 V CB 2.088 33.937 31.823 0.043 0.000 0.998 229 V HN 0.900 nan 8.190 nan 0.000 0.423 230 T N -0.124 114.453 114.554 0.038 0.000 2.901 230 T HA 0.652 4.992 4.350 -0.017 0.000 0.293 230 T C -0.624 174.063 174.700 -0.022 0.000 1.084 230 T CA -0.904 61.193 62.100 -0.005 0.000 1.008 230 T CB 1.875 70.739 68.868 -0.007 0.000 1.170 230 T HN 0.696 nan 8.240 nan 0.000 0.509 231 D N 0.369 120.743 120.400 -0.044 0.000 2.352 231 D HA 0.165 4.795 4.640 -0.017 0.000 0.238 231 D C 1.094 177.383 176.300 -0.019 0.000 1.286 231 D CA -0.533 53.445 54.000 -0.036 0.000 0.923 231 D CB 0.659 41.433 40.800 -0.044 0.000 1.146 231 D HN 0.615 nan 8.370 nan 0.000 0.471 232 K N -0.510 119.885 120.400 -0.009 0.000 2.152 232 K HA -0.186 4.124 4.320 -0.017 0.000 0.206 232 K C 1.646 178.228 176.600 -0.030 0.000 1.048 232 K CA 1.430 57.711 56.287 -0.010 0.000 0.933 232 K CB -0.111 32.399 32.500 0.016 0.000 0.721 232 K HN 0.432 nan 8.250 nan 0.000 0.447 233 E N -0.911 119.273 120.200 -0.027 0.000 2.347 233 E HA -0.050 4.290 4.350 -0.017 0.000 0.196 233 E C 0.979 177.557 176.600 -0.038 0.000 1.008 233 E CA 0.829 57.210 56.400 -0.032 0.000 0.852 233 E CB 0.302 29.987 29.700 -0.026 0.000 0.783 233 E HN 0.493 nan 8.360 nan 0.000 0.505 234 G N -0.753 108.024 108.800 -0.038 0.000 2.179 234 G HA2 -0.187 3.763 3.960 -0.017 0.000 0.220 234 G HA3 -0.187 3.763 3.960 -0.017 0.000 0.220 234 G C 0.538 175.414 174.900 -0.040 0.000 0.990 234 G CA -0.199 44.876 45.100 -0.042 0.000 0.646 234 G HN 0.547 nan 8.290 nan 0.000 0.517 235 G N -0.318 108.460 108.800 -0.037 0.000 2.531 235 G HA2 0.503 4.453 3.960 -0.017 0.000 0.281 235 G HA3 0.503 4.453 3.960 -0.017 0.000 0.281 235 G C 0.504 175.377 174.900 -0.044 0.000 1.382 235 G CA 0.253 45.331 45.100 -0.037 0.000 1.045 235 G HN 0.223 nan 8.290 nan 0.000 0.533 236 N N -0.839 117.833 118.700 -0.048 0.000 2.205 236 N HA 0.180 4.910 4.740 -0.017 0.000 0.201 236 N C 0.707 176.156 175.510 -0.101 0.000 1.128 236 N CA 0.722 53.731 53.050 -0.067 0.000 0.867 236 N CB 0.575 39.033 38.487 -0.047 0.000 0.996 236 N HN 0.553 nan 8.380 nan 0.000 0.503 237 D N 0.724 121.077 120.400 -0.078 0.000 3.008 237 D HA 0.219 4.849 4.640 -0.017 0.000 0.242 237 D C 1.361 177.598 176.300 -0.105 0.000 1.222 237 D CA -0.108 53.848 54.000 -0.073 0.000 0.883 237 D CB -1.135 39.645 40.800 -0.033 0.000 1.110 237 D HN 0.188 nan 8.370 nan 0.000 0.455 238 I N -0.635 119.805 120.570 -0.218 0.000 2.127 238 I HA -0.204 3.956 4.170 -0.017 0.000 0.241 238 I C 1.920 177.949 176.117 -0.147 0.000 1.075 238 I CA 1.300 62.450 61.300 -0.251 0.000 1.334 238 I CB -0.218 37.511 38.000 -0.452 0.000 1.040 238 I HN 0.306 nan 8.210 nan 0.000 0.405 239 F N 0.790 120.720 119.950 -0.034 0.000 2.325 239 F HA -0.104 4.408 4.527 -0.025 0.000 0.299 239 F C 2.861 178.626 175.800 -0.059 0.000 1.090 239 F CA 1.394 59.359 58.000 -0.059 0.000 1.392 239 F CB -1.348 37.620 39.000 -0.053 0.000 1.053 239 F HN -0.013 nan 8.300 nan 0.000 0.521 240 R N 0.704 121.271 120.500 0.111 0.000 2.090 240 R HA 0.039 4.369 4.340 -0.017 0.000 0.219 240 R C 1.946 178.258 176.300 0.020 0.000 1.100 240 R CA 0.987 57.120 56.100 0.054 0.000 0.991 240 R CB -1.100 29.223 30.300 0.039 0.000 0.893 240 R HN 0.150 nan 8.270 nan 0.000 0.443 241 K N -0.184 120.217 120.400 0.003 0.000 2.211 241 K HA -0.033 4.277 4.320 -0.017 0.000 0.203 241 K C 1.209 177.804 176.600 -0.009 0.000 1.050 241 K CA 1.261 57.543 56.287 -0.008 0.000 0.945 241 K CB -0.104 32.384 32.500 -0.020 0.000 0.732 241 K HN 0.539 nan 8.250 nan 0.000 0.451 242 K N 1.306 121.706 120.400 0.000 0.000 3.016 242 K HA -0.213 4.097 4.320 -0.017 0.000 0.262 242 K C -0.216 176.374 176.600 -0.018 0.000 1.043 242 K CA 1.707 57.989 56.287 -0.008 0.000 0.761 242 K CB -2.902 29.578 32.500 -0.033 0.000 1.230 242 K HN 0.810 nan 8.250 nan 0.000 0.485 243 N N -1.127 117.563 118.700 -0.017 0.000 2.647 243 N HA 0.885 5.615 4.740 -0.017 0.000 0.266 243 N C -0.502 175.000 175.510 -0.013 0.000 1.373 243 N CA -0.528 52.513 53.050 -0.015 0.000 0.807 243 N CB 1.801 40.285 38.487 -0.006 0.000 1.513 243 N HN 0.690 nan 8.380 nan 0.000 0.505 244 I N -0.519 120.049 120.570 -0.003 0.000 2.771 244 I HA 0.456 4.616 4.170 -0.017 0.000 0.291 244 I C -1.857 174.275 176.117 0.024 0.000 1.527 244 I CA -0.751 60.555 61.300 0.011 0.000 1.024 244 I CB 1.429 39.464 38.000 0.058 0.000 1.388 244 I HN 0.622 nan 8.210 nan 0.000 0.447 245 I N 6.425 127.027 120.570 0.053 0.000 2.498 245 I HA 0.757 4.917 4.170 -0.017 0.000 0.290 245 I C -0.331 175.863 176.117 0.128 0.000 1.032 245 I CA -0.482 60.870 61.300 0.086 0.000 1.073 245 I CB 1.938 39.965 38.000 0.046 0.000 1.251 245 I HN 0.574 nan 8.210 nan 0.000 0.426 246 A N 4.227 127.168 122.820 0.201 0.000 2.371 246 A HA 1.016 5.326 4.320 -0.017 0.000 0.311 246 A C -0.241 177.469 177.584 0.211 0.000 1.068 246 A CA -0.315 51.855 52.037 0.221 0.000 0.744 246 A CB 1.718 20.900 19.000 0.304 0.000 1.239 246 A HN 1.013 nan 8.150 nan 0.000 0.435 247 G N 1.010 109.916 108.800 0.176 0.000 2.324 247 G HA2 0.462 4.412 3.960 -0.017 0.000 0.293 247 G HA3 0.462 4.412 3.960 -0.017 0.000 0.293 247 G C -0.928 174.076 174.900 0.173 0.000 1.297 247 G CA -0.360 44.838 45.100 0.163 0.000 0.853 247 G HN 1.596 nan 8.290 nan 0.000 0.535 248 N N -0.377 118.420 118.700 0.161 0.000 2.416 248 N HA 0.200 4.930 4.740 -0.017 0.000 0.246 248 N C 0.987 176.604 175.510 0.179 0.000 1.260 248 N CA 0.598 53.766 53.050 0.195 0.000 0.897 248 N CB 1.100 39.698 38.487 0.185 0.000 1.110 248 N HN 0.660 nan 8.380 nan 0.000 0.439 249 E N 0.186 120.468 120.200 0.136 0.000 2.110 249 E HA -0.229 4.111 4.350 -0.017 0.000 0.193 249 E C 1.150 177.659 176.600 -0.152 0.000 0.988 249 E CA 1.518 57.855 56.400 -0.105 0.000 0.804 249 E CB -0.267 29.158 29.700 -0.459 0.000 0.745 249 E HN 0.669 nan 8.360 nan 0.000 0.458 250 H N -0.141 118.949 119.070 0.033 0.000 2.321 250 H HA -0.115 4.432 4.556 -0.015 0.000 0.300 250 H C 1.969 177.305 175.328 0.013 0.000 1.087 250 H CA 1.537 57.591 56.048 0.009 0.000 1.319 250 H CB -0.112 29.661 29.762 0.019 0.000 1.379 250 H HN 0.229 nan 8.280 nan 0.000 0.501 251 I N 0.896 121.562 120.570 0.161 0.000 2.202 251 I HA -0.179 3.981 4.170 -0.017 0.000 0.242 251 I C 2.695 178.849 176.117 0.062 0.000 1.091 251 I CA 0.800 62.163 61.300 0.104 0.000 1.368 251 I CB -0.929 37.142 38.000 0.118 0.000 1.058 251 I HN 0.167 nan 8.210 nan 0.000 0.410 252 R N 0.821 121.360 120.500 0.064 0.000 2.083 252 R HA -0.211 4.119 4.340 -0.017 0.000 0.237 252 R C 2.378 178.669 176.300 -0.015 0.000 1.137 252 R CA 1.648 57.772 56.100 0.040 0.000 0.951 252 R CB -0.449 29.892 30.300 0.068 0.000 0.851 252 R HN 0.186 nan 8.270 nan 0.000 0.434 253 I N 1.865 122.414 120.570 -0.035 0.000 2.208 253 I HA -0.259 3.901 4.170 -0.017 0.000 0.245 253 I C 2.620 178.707 176.117 -0.051 0.000 1.097 253 I CA 2.394 63.661 61.300 -0.055 0.000 1.363 253 I CB -0.398 37.561 38.000 -0.068 0.000 1.051 253 I HN 0.210 nan 8.210 nan 0.000 0.413 254 K N 0.138 120.520 120.400 -0.030 0.000 2.097 254 K HA -0.070 4.240 4.320 -0.017 0.000 0.205 254 K C 1.993 178.542 176.600 -0.086 0.000 1.050 254 K CA 1.853 58.115 56.287 -0.042 0.000 0.938 254 K CB -1.392 31.099 32.500 -0.014 0.000 0.718 254 K HN 0.510 nan 8.250 nan 0.000 0.442 255 L N 0.167 121.333 121.223 -0.094 0.000 2.056 255 L HA -0.162 4.168 4.340 -0.017 0.000 0.207 255 L C 2.943 179.684 176.870 -0.215 0.000 1.078 255 L CA 1.729 56.459 54.840 -0.184 0.000 0.749 255 L CB -0.269 41.701 42.059 -0.148 0.000 0.901 255 L HN 0.599 nan 8.230 nan 0.000 0.433 256 E N 0.396 120.513 120.200 -0.138 0.000 2.085 256 E HA -0.303 4.037 4.350 -0.017 0.000 0.194 256 E C 2.506 179.031 176.600 -0.125 0.000 0.994 256 E CA 1.807 58.132 56.400 -0.124 0.000 0.801 256 E CB 0.126 29.775 29.700 -0.084 0.000 0.743 256 E HN 0.418 nan 8.360 nan 0.000 0.453 257 R N 0.595 121.030 120.500 -0.108 0.000 2.070 257 R HA -0.030 4.300 4.340 -0.017 0.000 0.233 257 R C 2.387 178.615 176.300 -0.121 0.000 1.137 257 R CA 1.834 57.877 56.100 -0.096 0.000 0.945 257 R CB -1.642 28.613 30.300 -0.075 0.000 0.845 257 R HN 0.357 nan 8.270 nan 0.000 0.430 258 A N 0.942 123.669 122.820 -0.154 0.000 1.908 258 A HA 0.012 4.322 4.320 -0.017 0.000 0.218 258 A C 2.455 179.906 177.584 -0.221 0.000 1.181 258 A CA 1.565 53.491 52.037 -0.184 0.000 0.627 258 A CB -0.365 18.502 19.000 -0.222 0.000 0.818 258 A HN 0.475 nan 8.150 nan 0.000 0.445 259 L N -1.336 119.721 121.223 -0.276 0.000 2.465 259 L HA -0.077 4.253 4.340 -0.017 0.000 0.224 259 L C 2.171 178.956 176.870 -0.141 0.000 1.145 259 L CA 1.053 55.738 54.840 -0.259 0.000 0.834 259 L CB -0.202 41.659 42.059 -0.331 0.000 0.944 259 L HN 0.321 nan 8.230 nan 0.000 0.451 260 K N 0.243 120.573 120.400 -0.118 0.000 2.352 260 K HA 0.081 4.391 4.320 -0.017 0.000 0.194 260 K C 1.298 177.859 176.600 -0.065 0.000 1.038 260 K CA 0.079 56.319 56.287 -0.078 0.000 1.023 260 K CB 0.171 32.629 32.500 -0.069 0.000 0.840 260 K HN 0.191 nan 8.250 nan 0.000 0.519 261 K N 0.000 120.355 120.400 -0.075 0.000 2.780 261 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 261 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 261 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543