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 2q62_1_D DATA FIRST_RESID 8 DATA SEQUENCE HDLPAANLQQ LRLPDSASLR PAFSTHRPRI LILYGSLRTV SYSRLLAEEA DATA SEQUENCE RRLLEFFGAE VKVFDPSGLP LPDAAPVSHP KVQELRELSI WSEGQVWVSP DATA SEQUENCE ERHGAMTGIM KAQIDWIPLS TGSIRPTQGK TLAVMQVSGG SQSFNAVNQM DATA SEQUENCE RILGRWMRMI TIPNQSSVAK AFQEFDANGR MKPSSYYDRV VDVMEELVKF DATA SEQUENCE TLLTRDCSAY LTDRYSERKE SAAELEHRVT LKSVH 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.318 175.328 -0.016 0.000 0.993 8 H CA 0.000 56.040 56.048 -0.014 0.000 1.023 8 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 9 D N 3.293 123.822 120.400 0.215 0.000 2.398 9 D HA 0.178 4.819 4.640 0.002 0.000 0.247 9 D C 0.156 176.497 176.300 0.069 0.000 1.227 9 D CA -0.560 53.500 54.000 0.101 0.000 0.980 9 D CB 1.397 42.234 40.800 0.062 0.000 1.106 9 D HN 0.422 nan 8.370 nan 0.000 0.493 10 L N 0.484 121.722 121.223 0.025 0.000 2.637 10 L HA 0.209 4.550 4.340 0.002 0.000 0.241 10 L C -1.608 175.263 176.870 0.001 0.000 1.398 10 L CA -1.359 53.475 54.840 -0.010 0.000 0.895 10 L CB 1.509 43.546 42.059 -0.036 0.000 1.183 10 L HN 0.268 nan 8.230 nan 0.000 0.497 11 P HA -0.152 nan 4.420 nan 0.000 0.221 11 P C 1.218 178.528 177.300 0.017 0.000 1.145 11 P CA 0.929 64.040 63.100 0.018 0.000 0.795 11 P CB 0.462 32.175 31.700 0.021 0.000 0.775 12 A N -0.806 122.019 122.820 0.008 0.000 2.218 12 A HA 0.450 4.771 4.320 0.002 0.000 0.209 12 A C 1.322 178.929 177.584 0.039 0.000 1.168 12 A CA 0.269 52.317 52.037 0.018 0.000 0.804 12 A CB -0.511 18.493 19.000 0.005 0.000 0.834 12 A HN 0.271 nan 8.150 nan 0.000 0.482 13 A N 0.480 123.315 122.820 0.025 0.000 2.310 13 A HA 0.496 4.817 4.320 0.002 0.000 0.299 13 A C 0.003 177.659 177.584 0.121 0.000 1.147 13 A CA -0.632 51.439 52.037 0.056 0.000 0.818 13 A CB 0.144 19.099 19.000 -0.075 0.000 1.096 13 A HN 0.218 nan 8.150 nan 0.000 0.495 14 N N 2.837 121.686 118.700 0.249 0.000 2.415 14 N HA 0.108 4.849 4.740 0.002 0.000 0.250 14 N C 0.779 176.401 175.510 0.187 0.000 1.127 14 N CA -0.075 53.083 53.050 0.181 0.000 0.945 14 N CB 0.214 38.782 38.487 0.135 0.000 1.196 14 N HN 0.645 nan 8.380 nan 0.000 0.499 15 L N 2.039 123.323 121.223 0.103 0.000 2.191 15 L HA -0.176 4.165 4.340 0.002 0.000 0.212 15 L C 1.822 178.742 176.870 0.083 0.000 1.103 15 L CA 0.852 55.740 54.840 0.080 0.000 0.769 15 L CB -0.145 41.941 42.059 0.045 0.000 0.908 15 L HN 0.450 nan 8.230 nan 0.000 0.438 16 Q N -0.175 119.667 119.800 0.070 0.000 2.226 16 Q HA -0.157 4.184 4.340 0.002 0.000 0.204 16 Q C 2.016 178.052 176.000 0.060 0.000 0.975 16 Q CA 1.218 57.050 55.803 0.050 0.000 0.866 16 Q CB -0.077 28.677 28.738 0.026 0.000 0.915 16 Q HN 0.461 nan 8.270 nan 0.000 0.440 17 Q N -0.787 119.071 119.800 0.096 0.000 2.282 17 Q HA 0.198 4.539 4.340 0.002 0.000 0.206 17 Q C 0.115 176.267 176.000 0.255 0.000 0.878 17 Q CA -0.030 55.828 55.803 0.093 0.000 0.944 17 Q CB 0.589 29.267 28.738 -0.099 0.000 1.100 17 Q HN 0.339 nan 8.270 nan 0.000 0.509 18 L N 2.200 123.580 121.223 0.263 0.000 2.426 18 L HA 0.155 4.496 4.340 0.002 0.000 0.271 18 L C 0.313 177.245 176.870 0.103 0.000 1.169 18 L CA 0.222 55.165 54.840 0.171 0.000 0.836 18 L CB 0.389 42.479 42.059 0.052 0.000 1.112 18 L HN -0.167 nan 8.230 nan 0.000 0.465 19 R N 3.866 124.413 120.500 0.079 0.000 2.621 19 R HA 0.480 4.821 4.340 0.002 0.000 0.284 19 R C -1.077 175.254 176.300 0.052 0.000 0.998 19 R CA -0.886 55.255 56.100 0.070 0.000 0.895 19 R CB 1.778 32.134 30.300 0.094 0.000 1.195 19 R HN 0.522 nan 8.270 nan 0.000 0.450 20 L N 3.855 125.107 121.223 0.048 0.000 2.410 20 L HA 0.264 4.605 4.340 0.002 0.000 0.273 20 L C -1.643 175.273 176.870 0.077 0.000 1.144 20 L CA -1.740 53.125 54.840 0.041 0.000 0.863 20 L CB -0.085 41.990 42.059 0.028 0.000 1.140 20 L HN 0.165 nan 8.230 nan 0.000 0.463 21 P HA -0.021 nan 4.420 nan 0.000 0.264 21 P C -0.812 176.564 177.300 0.128 0.000 1.193 21 P CA 0.092 63.282 63.100 0.149 0.000 0.763 21 P CB 0.403 32.158 31.700 0.091 0.000 0.810 22 D N 1.865 122.363 120.400 0.163 0.000 2.414 22 D HA 0.121 4.762 4.640 0.002 0.000 0.232 22 D C 0.982 177.234 176.300 -0.081 0.000 1.070 22 D CA -0.206 53.788 54.000 -0.010 0.000 0.839 22 D CB 1.055 41.792 40.800 -0.105 0.000 1.079 22 D HN 0.040 nan 8.370 nan 0.000 0.521 23 S N 2.629 118.299 115.700 -0.051 0.000 2.365 23 S HA -0.217 4.254 4.470 0.002 0.000 0.225 23 S C 1.956 176.487 174.600 -0.115 0.000 1.039 23 S CA 1.637 59.801 58.200 -0.061 0.000 1.033 23 S CB -0.018 63.155 63.200 -0.045 0.000 0.887 23 S HN 0.678 nan 8.310 nan 0.000 0.447 24 A N 0.513 123.252 122.820 -0.134 0.000 1.948 24 A HA -0.100 4.221 4.320 0.002 0.000 0.220 24 A C 2.291 179.740 177.584 -0.225 0.000 1.177 24 A CA 2.146 54.090 52.037 -0.156 0.000 0.636 24 A CB -0.920 18.000 19.000 -0.134 0.000 0.815 24 A HN 0.515 nan 8.150 nan 0.000 0.449 25 S N -0.543 114.944 115.700 -0.355 0.000 2.474 25 S HA 0.043 4.514 4.470 0.002 0.000 0.235 25 S C 1.406 175.754 174.600 -0.419 0.000 0.997 25 S CA 0.903 58.756 58.200 -0.578 0.000 0.949 25 S CB -0.290 62.111 63.200 -1.332 0.000 0.766 25 S HN 0.523 nan 8.310 nan 0.000 0.517 26 L N 0.179 121.266 121.223 -0.228 0.000 2.558 26 L HA 0.224 4.565 4.340 0.002 0.000 0.225 26 L C 1.000 177.798 176.870 -0.119 0.000 1.128 26 L CA 0.489 55.288 54.840 -0.068 0.000 0.868 26 L CB 0.019 42.076 42.059 -0.003 0.000 1.006 26 L HN -0.001 nan 8.230 nan 0.000 0.454 27 R N 0.762 121.159 120.500 -0.171 0.000 2.738 27 R HA 0.263 4.604 4.340 0.002 0.000 0.280 27 R C -2.314 173.846 176.300 -0.232 0.000 1.456 27 R CA -1.174 54.791 56.100 -0.225 0.000 1.612 27 R CB 0.742 30.917 30.300 -0.209 0.000 1.286 27 R HN 0.020 nan 8.270 nan 0.000 0.660 28 P HA 0.190 nan 4.420 nan 0.000 0.276 28 P C -0.211 176.960 177.300 -0.215 0.000 1.261 28 P CA -0.455 62.543 63.100 -0.169 0.000 0.800 28 P CB 0.692 32.324 31.700 -0.113 0.000 1.066 29 A N 0.832 123.567 122.820 -0.142 0.000 2.587 29 A HA 0.030 4.351 4.320 0.002 0.000 0.235 29 A C 0.065 177.601 177.584 -0.080 0.000 1.044 29 A CA 0.103 52.073 52.037 -0.111 0.000 0.754 29 A CB -1.047 17.935 19.000 -0.031 0.000 0.968 29 A HN 0.345 nan 8.150 nan 0.000 0.509 30 F N 2.073 122.005 119.950 -0.030 0.000 2.578 30 F HA 0.133 4.661 4.527 0.002 0.000 0.376 30 F C 1.463 177.242 175.800 -0.035 0.000 1.085 30 F CA 0.510 58.486 58.000 -0.040 0.000 1.260 30 F CB 0.489 39.461 39.000 -0.048 0.000 1.095 30 F HN 0.558 nan 8.300 nan 0.000 0.573 31 S N 1.250 117.072 115.700 0.203 0.000 2.573 31 S HA 0.114 4.585 4.470 0.002 0.000 0.277 31 S C 1.038 175.636 174.600 -0.003 0.000 1.346 31 S CA 0.293 58.536 58.200 0.071 0.000 1.034 31 S CB 0.497 63.652 63.200 -0.074 0.000 0.879 31 S HN 0.792 nan 8.310 nan 0.000 0.528 32 T N -0.981 113.589 114.554 0.027 0.000 3.084 32 T HA 0.228 4.579 4.350 0.002 0.000 0.270 32 T C 0.120 174.834 174.700 0.022 0.000 1.008 32 T CA -0.336 61.770 62.100 0.009 0.000 0.900 32 T CB -0.397 68.503 68.868 0.053 0.000 1.084 32 T HN 0.789 nan 8.240 nan 0.000 0.538 33 H N 0.295 119.369 119.070 0.006 0.000 2.488 33 H HA 0.673 5.229 4.556 0.002 0.000 0.347 33 H C 0.052 175.377 175.328 -0.007 0.000 1.174 33 H CA -1.240 54.812 56.048 0.007 0.000 1.307 33 H CB 0.698 30.467 29.762 0.012 0.000 1.517 33 H HN -0.058 nan 8.280 nan 0.000 0.554 34 R N 1.934 122.471 120.500 0.062 0.000 2.585 34 R HA 0.059 4.400 4.340 0.002 0.000 0.275 34 R C -2.331 173.955 176.300 -0.022 0.000 1.018 34 R CA -1.369 54.738 56.100 0.012 0.000 1.072 34 R CB -0.233 30.118 30.300 0.084 0.000 0.953 34 R HN 0.566 nan 8.270 nan 0.000 0.419 35 P HA -0.013 nan 4.420 nan 0.000 0.263 35 P C -0.774 176.494 177.300 -0.053 0.000 1.195 35 P CA 0.354 63.402 63.100 -0.087 0.000 0.762 35 P CB 0.480 32.145 31.700 -0.058 0.000 0.799 36 R N 3.888 124.278 120.500 -0.183 0.000 2.205 36 R HA 0.363 4.704 4.340 0.002 0.000 0.342 36 R C -0.187 175.924 176.300 -0.316 0.000 1.058 36 R CA -0.244 55.574 56.100 -0.470 0.000 0.904 36 R CB 0.305 29.854 30.300 -1.252 0.000 1.089 36 R HN 0.406 nan 8.270 nan 0.000 0.471 37 I N 4.248 124.849 120.570 0.052 0.000 2.378 37 I HA 0.270 4.441 4.170 0.002 0.000 0.291 37 I C -0.092 176.266 176.117 0.402 0.000 0.992 37 I CA -0.713 60.694 61.300 0.179 0.000 1.154 37 I CB 1.363 39.461 38.000 0.163 0.000 1.315 37 I HN 0.526 nan 8.210 nan 0.000 0.448 38 L N 7.110 128.559 121.223 0.376 0.000 2.289 38 L HA 0.548 4.889 4.340 0.002 0.000 0.285 38 L C -0.536 176.531 176.870 0.328 0.000 1.049 38 L CA -0.558 54.527 54.840 0.409 0.000 0.804 38 L CB 1.320 43.611 42.059 0.387 0.000 1.195 38 L HN 0.452 nan 8.230 nan 0.000 0.428 39 I N 5.742 126.504 120.570 0.320 0.000 2.377 39 I HA 0.367 4.538 4.170 0.002 0.000 0.293 39 I C -0.559 175.772 176.117 0.357 0.000 0.987 39 I CA -0.544 60.954 61.300 0.331 0.000 1.185 39 I CB 1.685 39.862 38.000 0.295 0.000 1.341 39 I HN 0.434 nan 8.210 nan 0.000 0.455 40 L N 6.835 128.283 121.223 0.374 0.000 2.346 40 L HA 0.579 4.920 4.340 0.002 0.000 0.274 40 L C -0.931 176.097 176.870 0.265 0.000 1.007 40 L CA -0.936 54.051 54.840 0.244 0.000 0.818 40 L CB 1.677 43.804 42.059 0.115 0.000 1.284 40 L HN 0.522 nan 8.230 nan 0.000 0.424 41 Y N -0.934 119.445 120.300 0.133 0.000 2.634 41 Y HA 0.783 5.334 4.550 0.002 0.000 0.340 41 Y C 0.413 176.342 175.900 0.047 0.000 1.058 41 Y CA -1.271 56.883 58.100 0.090 0.000 1.081 41 Y CB 1.749 40.250 38.460 0.068 0.000 1.295 41 Y HN 0.442 nan 8.280 nan 0.000 0.487 42 G N 0.135 109.057 108.800 0.203 0.000 3.805 42 G HA2 0.387 4.348 3.960 0.002 0.000 0.290 42 G HA3 0.387 4.348 3.960 0.002 0.000 0.290 42 G C -0.750 174.203 174.900 0.088 0.000 1.077 42 G CA 0.141 45.286 45.100 0.076 0.000 0.852 42 G HN 0.654 nan 8.290 nan 0.000 0.531 43 S N -0.518 115.286 115.700 0.174 0.000 2.541 43 S HA 0.554 5.025 4.470 0.002 0.000 0.271 43 S C -0.148 174.531 174.600 0.131 0.000 1.133 43 S CA -0.629 57.636 58.200 0.108 0.000 0.876 43 S CB 1.352 64.592 63.200 0.067 0.000 1.105 43 S HN 0.045 nan 8.310 nan 0.000 0.470 44 L N 3.160 124.409 121.223 0.043 0.000 3.066 44 L HA 0.386 4.727 4.340 0.002 0.000 0.265 44 L C 0.716 177.577 176.870 -0.016 0.000 1.232 44 L CA -0.295 54.560 54.840 0.025 0.000 1.031 44 L CB 0.149 42.205 42.059 -0.004 0.000 1.379 44 L HN 0.470 nan 8.230 nan 0.000 0.563 45 R N -0.273 120.204 120.500 -0.039 0.000 2.643 45 R HA 0.096 4.437 4.340 0.002 0.000 0.270 45 R C 1.177 177.414 176.300 -0.104 0.000 1.061 45 R CA -0.046 56.007 56.100 -0.079 0.000 1.107 45 R CB 0.731 30.966 30.300 -0.109 0.000 0.999 45 R HN 0.017 nan 8.270 nan 0.000 0.460 46 T N 0.810 115.304 114.554 -0.100 0.000 2.635 46 T HA -0.108 4.243 4.350 0.002 0.000 0.267 46 T C 0.955 175.559 174.700 -0.160 0.000 1.040 46 T CA 1.044 63.081 62.100 -0.106 0.000 1.156 46 T CB 0.101 68.919 68.868 -0.083 0.000 0.863 46 T HN 0.265 nan 8.240 nan 0.000 0.430 47 V N 2.358 122.147 119.914 -0.208 0.000 2.304 47 V HA 0.441 4.562 4.120 0.002 0.000 0.262 47 V C 0.012 175.790 176.094 -0.526 0.000 1.061 47 V CA -0.568 61.523 62.300 -0.348 0.000 0.872 47 V CB 0.776 32.409 31.823 -0.317 0.000 1.077 47 V HN 0.301 nan 8.190 nan 0.000 0.480 48 S N 4.176 119.571 115.700 -0.508 0.000 2.498 48 S HA 0.455 4.926 4.470 0.002 0.000 0.324 48 S C 0.567 174.809 174.600 -0.597 0.000 1.071 48 S CA -0.539 57.381 58.200 -0.466 0.000 1.113 48 S CB 0.585 63.629 63.200 -0.260 0.000 0.976 48 S HN 0.535 nan 8.310 nan 0.000 0.462 49 Y N 3.133 123.265 120.300 -0.281 0.000 2.352 49 Y HA -0.097 4.454 4.550 0.002 0.000 0.292 49 Y C 2.861 178.540 175.900 -0.370 0.000 1.136 49 Y CA 1.238 59.045 58.100 -0.487 0.000 1.227 49 Y CB -0.716 37.528 38.460 -0.361 0.000 0.991 49 Y HN 0.811 nan 8.280 nan 0.000 0.545 50 S N 0.172 115.824 115.700 -0.079 0.000 2.368 50 S HA -0.204 4.267 4.470 0.002 0.000 0.224 50 S C 2.111 176.621 174.600 -0.150 0.000 1.029 50 S CA 1.033 59.224 58.200 -0.016 0.000 0.988 50 S CB -0.456 62.800 63.200 0.094 0.000 0.838 50 S HN 0.444 nan 8.310 nan 0.000 0.462 51 R N 0.957 121.235 120.500 -0.369 0.000 2.081 51 R HA 0.083 4.424 4.340 0.002 0.000 0.235 51 R C 2.375 178.443 176.300 -0.387 0.000 1.131 51 R CA 1.407 57.086 56.100 -0.702 0.000 0.960 51 R CB -0.493 29.314 30.300 -0.823 0.000 0.856 51 R HN 0.461 nan 8.270 nan 0.000 0.436 52 L N 0.603 121.619 121.223 -0.346 0.000 2.083 52 L HA -0.208 4.133 4.340 0.002 0.000 0.209 52 L C 2.448 179.320 176.870 0.004 0.000 1.083 52 L CA 0.637 55.335 54.840 -0.238 0.000 0.752 52 L CB -0.444 41.311 42.059 -0.506 0.000 0.899 52 L HN 0.267 nan 8.230 nan 0.000 0.433 53 L N 0.262 121.484 121.223 -0.002 0.000 2.046 53 L HA -0.121 4.220 4.340 0.002 0.000 0.208 53 L C 2.655 179.618 176.870 0.156 0.000 1.077 53 L CA 1.953 56.941 54.840 0.246 0.000 0.747 53 L CB -0.767 41.443 42.059 0.253 0.000 0.896 53 L HN 0.141 nan 8.230 nan 0.000 0.432 54 A N -0.911 121.947 122.820 0.064 0.000 1.940 54 A HA -0.193 4.128 4.320 0.002 0.000 0.219 54 A C 2.151 179.786 177.584 0.085 0.000 1.176 54 A CA 1.792 53.880 52.037 0.086 0.000 0.631 54 A CB -0.513 18.516 19.000 0.049 0.000 0.814 54 A HN 0.544 nan 8.150 nan 0.000 0.446 55 E N -0.212 120.015 120.200 0.045 0.000 2.158 55 E HA -0.104 4.247 4.350 0.002 0.000 0.191 55 E C 1.881 178.551 176.600 0.115 0.000 0.982 55 E CA 0.748 57.187 56.400 0.064 0.000 0.823 55 E CB -0.232 29.482 29.700 0.024 0.000 0.766 55 E HN 0.621 nan 8.360 nan 0.000 0.468 56 E N 0.818 121.119 120.200 0.167 0.000 2.106 56 E HA -0.088 4.263 4.350 0.002 0.000 0.192 56 E C 2.000 178.695 176.600 0.158 0.000 0.984 56 E CA 0.852 57.375 56.400 0.205 0.000 0.806 56 E CB -0.135 29.752 29.700 0.310 0.000 0.750 56 E HN 0.167 nan 8.360 nan 0.000 0.458 57 A N 1.904 124.811 122.820 0.145 0.000 1.877 57 A HA -0.196 4.125 4.320 0.002 0.000 0.216 57 A C 2.230 179.896 177.584 0.137 0.000 1.186 57 A CA 1.547 53.662 52.037 0.131 0.000 0.620 57 A CB -0.521 18.564 19.000 0.142 0.000 0.822 57 A HN 0.090 nan 8.150 nan 0.000 0.443 58 R N -0.115 120.466 120.500 0.135 0.000 2.103 58 R HA -0.169 4.172 4.340 0.002 0.000 0.242 58 R C 2.311 178.679 176.300 0.113 0.000 1.142 58 R CA 1.850 58.030 56.100 0.132 0.000 0.960 58 R CB -0.307 30.066 30.300 0.121 0.000 0.858 58 R HN 0.574 nan 8.270 nan 0.000 0.439 59 R N -0.063 120.496 120.500 0.099 0.000 2.092 59 R HA -0.082 4.259 4.340 0.002 0.000 0.231 59 R C 2.298 178.629 176.300 0.052 0.000 1.119 59 R CA 0.865 57.012 56.100 0.078 0.000 0.970 59 R CB -0.233 30.112 30.300 0.075 0.000 0.864 59 R HN 0.165 nan 8.270 nan 0.000 0.440 60 L N 0.802 122.047 121.223 0.037 0.000 2.027 60 L HA -0.106 4.235 4.340 0.002 0.000 0.206 60 L C 2.253 179.091 176.870 -0.054 0.000 1.074 60 L CA 1.558 56.352 54.840 -0.076 0.000 0.745 60 L CB -1.001 41.070 42.059 0.020 0.000 0.898 60 L HN 0.199 nan 8.230 nan 0.000 0.433 61 L N -0.658 120.655 121.223 0.150 0.000 2.042 61 L HA -0.259 4.082 4.340 0.002 0.000 0.210 61 L C 2.468 179.437 176.870 0.165 0.000 1.076 61 L CA 1.338 56.322 54.840 0.240 0.000 0.749 61 L CB -0.411 41.773 42.059 0.209 0.000 0.893 61 L HN 0.338 nan 8.230 nan 0.000 0.432 62 E N -0.588 119.679 120.200 0.113 0.000 2.072 62 E HA -0.247 4.104 4.350 0.002 0.000 0.191 62 E C 2.010 178.638 176.600 0.047 0.000 0.985 62 E CA 1.234 57.687 56.400 0.089 0.000 0.801 62 E CB -0.191 29.563 29.700 0.090 0.000 0.750 62 E HN 0.383 nan 8.360 nan 0.000 0.452 63 F N 0.651 120.518 119.950 -0.137 0.000 2.161 63 F HA -0.194 4.334 4.527 0.002 0.000 0.300 63 F C 1.517 177.211 175.800 -0.178 0.000 1.089 63 F CA 1.421 59.290 58.000 -0.219 0.000 1.282 63 F CB -0.188 38.586 39.000 -0.377 0.000 1.010 63 F HN -0.066 nan 8.300 nan 0.000 0.485 64 F N 0.227 120.178 119.950 0.002 0.000 2.802 64 F HA 0.189 4.717 4.527 0.002 0.000 0.300 64 F C 1.896 177.619 175.800 -0.129 0.000 1.168 64 F CA 0.444 58.384 58.000 -0.101 0.000 1.433 64 F CB -0.298 38.731 39.000 0.049 0.000 1.115 64 F HN 0.192 nan 8.300 nan 0.000 0.582 65 G N 0.400 109.215 108.800 0.024 0.000 2.144 65 G HA2 -0.142 3.819 3.960 0.002 0.000 0.218 65 G HA3 -0.142 3.819 3.960 0.002 0.000 0.218 65 G C 0.178 175.105 174.900 0.045 0.000 0.988 65 G CA -0.268 44.831 45.100 -0.002 0.000 0.659 65 G HN 0.570 nan 8.290 nan 0.000 0.522 66 A N -0.192 122.686 122.820 0.096 0.000 2.332 66 A HA 0.672 4.993 4.320 0.002 0.000 0.258 66 A C 0.433 178.098 177.584 0.134 0.000 1.087 66 A CA 0.295 52.396 52.037 0.107 0.000 0.802 66 A CB 0.565 19.646 19.000 0.136 0.000 1.042 66 A HN 0.534 nan 8.150 nan 0.000 0.489 67 E N 1.059 121.363 120.200 0.173 0.000 2.146 67 E HA 0.486 4.837 4.350 0.002 0.000 0.282 67 E C -1.380 175.445 176.600 0.375 0.000 0.989 67 E CA -0.336 56.222 56.400 0.263 0.000 0.799 67 E CB 0.874 30.780 29.700 0.344 0.000 1.088 67 E HN 0.373 nan 8.360 nan 0.000 0.397 68 V N 5.092 125.188 119.914 0.304 0.000 2.555 68 V HA 0.400 4.521 4.120 0.002 0.000 0.302 68 V C -0.325 175.905 176.094 0.225 0.000 1.038 68 V CA -0.745 61.736 62.300 0.302 0.000 0.887 68 V CB 1.784 33.734 31.823 0.211 0.000 0.991 68 V HN 0.625 nan 8.190 nan 0.000 0.434 69 K N 3.092 123.631 120.400 0.231 0.000 2.378 69 K HA 0.769 5.090 4.320 0.002 0.000 0.252 69 K C -1.553 175.147 176.600 0.165 0.000 0.931 69 K CA -0.734 55.590 56.287 0.062 0.000 0.794 69 K CB 2.677 35.033 32.500 -0.240 0.000 1.181 69 K HN 0.429 nan 8.250 nan 0.000 0.425 70 V N 3.418 123.424 119.914 0.153 0.000 2.448 70 V HA 0.332 4.453 4.120 0.002 0.000 0.295 70 V C -0.712 175.526 176.094 0.240 0.000 1.025 70 V CA -0.911 61.527 62.300 0.230 0.000 0.859 70 V CB 0.938 32.895 31.823 0.224 0.000 0.988 70 V HN 0.616 nan 8.190 nan 0.000 0.431 71 F N 4.053 124.056 119.950 0.089 0.000 2.410 71 F HA 0.478 5.007 4.527 0.002 0.000 0.348 71 F C 0.254 176.031 175.800 -0.039 0.000 1.106 71 F CA -0.611 57.391 58.000 0.003 0.000 1.163 71 F CB 0.976 39.955 39.000 -0.034 0.000 1.129 71 F HN 0.571 nan 8.300 nan 0.000 0.516 72 D N 8.560 128.562 120.400 -0.663 0.000 2.347 72 D HA 0.248 4.889 4.640 0.002 0.000 0.235 72 D C -1.835 173.787 176.300 -1.129 0.000 1.149 72 D CA -2.521 51.119 54.000 -0.600 0.000 0.850 72 D CB 1.554 42.182 40.800 -0.286 0.000 1.061 72 D HN 0.303 nan 8.370 nan 0.000 0.487 73 P HA -0.045 nan 4.420 nan 0.000 0.237 73 P C 0.452 177.572 177.300 -0.301 0.000 1.178 73 P CA -0.016 62.743 63.100 -0.567 0.000 0.766 73 P CB 0.185 31.700 31.700 -0.307 0.000 0.876 74 S N 0.348 115.894 115.700 -0.256 0.000 2.626 74 S HA 0.236 4.707 4.470 0.002 0.000 0.303 74 S C 1.572 176.106 174.600 -0.110 0.000 1.256 74 S CA 0.973 59.090 58.200 -0.138 0.000 1.069 74 S CB -1.210 61.926 63.200 -0.106 0.000 0.807 74 S HN 0.495 nan 8.310 nan 0.000 0.500 75 G N 3.121 111.889 108.800 -0.054 0.000 2.179 75 G HA2 -0.247 3.714 3.960 0.002 0.000 0.260 75 G HA3 -0.247 3.714 3.960 0.002 0.000 0.260 75 G C 0.023 174.914 174.900 -0.015 0.000 0.977 75 G CA 0.188 45.283 45.100 -0.008 0.000 0.641 75 G HN 0.984 nan 8.290 nan 0.000 0.533 76 L N 3.422 124.620 121.223 -0.042 0.000 2.477 76 L HA 0.472 4.813 4.340 0.002 0.000 0.272 76 L C -0.903 175.931 176.870 -0.061 0.000 1.157 76 L CA -1.641 53.161 54.840 -0.064 0.000 0.889 76 L CB 0.039 42.130 42.059 0.053 0.000 1.158 76 L HN 0.102 nan 8.230 nan 0.000 0.473 77 P HA 0.075 nan 4.420 nan 0.000 0.272 77 P C -0.467 176.999 177.300 0.277 0.000 1.230 77 P CA -0.447 62.645 63.100 -0.013 0.000 0.788 77 P CB 0.524 32.150 31.700 -0.125 0.000 0.949 78 L N 2.380 123.705 121.223 0.171 0.000 2.514 78 L HA 0.076 4.417 4.340 0.002 0.000 0.280 78 L C -1.813 175.092 176.870 0.059 0.000 1.223 78 L CA -1.571 53.333 54.840 0.107 0.000 0.864 78 L CB -0.824 41.242 42.059 0.011 0.000 1.118 78 L HN 0.235 nan 8.230 nan 0.000 0.494 79 P HA -0.088 nan 4.420 nan 0.000 0.261 79 P C -0.274 176.632 177.300 -0.657 0.000 1.165 79 P CA 0.575 62.976 63.100 -1.166 0.000 0.759 79 P CB 0.241 31.388 31.700 -0.923 0.000 0.772 80 D N 1.255 121.202 120.400 -0.755 0.000 2.978 80 D HA -0.239 4.402 4.640 0.002 0.000 0.205 80 D C 0.855 177.156 176.300 0.001 0.000 1.093 80 D CA 1.648 55.516 54.000 -0.220 0.000 1.006 80 D CB -1.494 39.182 40.800 -0.205 0.000 1.116 80 D HN 0.505 nan 8.370 nan 0.000 0.419 81 A N -0.280 122.590 122.820 0.083 0.000 2.218 81 A HA 0.539 4.860 4.320 0.002 0.000 0.209 81 A C 1.036 178.712 177.584 0.154 0.000 1.168 81 A CA 1.402 53.500 52.037 0.101 0.000 0.804 81 A CB 0.437 19.485 19.000 0.081 0.000 0.834 81 A HN 0.562 nan 8.150 nan 0.000 0.482 82 A N -0.481 122.495 122.820 0.261 0.000 2.594 82 A HA 0.689 5.010 4.320 0.002 0.000 0.291 82 A C -3.137 174.604 177.584 0.261 0.000 1.105 82 A CA -1.483 50.685 52.037 0.219 0.000 0.694 82 A CB 0.344 19.438 19.000 0.156 0.000 1.291 82 A HN 0.033 nan 8.150 nan 0.000 0.410 83 P HA 0.216 nan 4.420 nan 0.000 0.269 83 P C 1.260 178.635 177.300 0.125 0.000 1.215 83 P CA 0.027 63.216 63.100 0.148 0.000 0.780 83 P CB 0.513 32.267 31.700 0.091 0.000 0.898 84 V N -0.038 119.956 119.914 0.134 0.000 2.867 84 V HA -0.186 3.935 4.120 0.002 0.000 0.260 84 V C 1.519 177.596 176.094 -0.027 0.000 1.099 84 V CA 2.012 64.341 62.300 0.049 0.000 1.122 84 V CB -1.732 30.168 31.823 0.127 0.000 0.708 84 V HN 0.602 nan 8.190 nan 0.000 0.490 85 S N -0.848 114.858 115.700 0.010 0.000 2.607 85 S HA -0.029 4.442 4.470 0.002 0.000 0.224 85 S C 0.910 175.496 174.600 -0.024 0.000 0.969 85 S CA 0.241 58.435 58.200 -0.010 0.000 0.927 85 S CB -1.158 62.041 63.200 -0.001 0.000 0.772 85 S HN 0.874 nan 8.310 nan 0.000 0.533 86 H N 3.117 122.113 119.070 -0.123 0.000 3.034 86 H HA 0.161 4.718 4.556 0.002 0.000 0.324 86 H C -1.706 173.535 175.328 -0.145 0.000 1.015 86 H CA -0.920 55.048 56.048 -0.133 0.000 1.429 86 H CB 0.703 30.354 29.762 -0.185 0.000 1.429 86 H HN -0.000 nan 8.280 nan 0.000 0.585 87 P HA -0.237 nan 4.420 nan 0.000 0.216 87 P C 1.087 178.412 177.300 0.041 0.000 1.153 87 P CA 1.488 64.514 63.100 -0.123 0.000 0.858 87 P CB 0.281 31.862 31.700 -0.198 0.000 0.789 88 K N -0.665 119.885 120.400 0.249 0.000 2.097 88 K HA -0.016 4.305 4.320 0.002 0.000 0.205 88 K C 2.031 178.641 176.600 0.016 0.000 1.050 88 K CA 0.888 57.301 56.287 0.211 0.000 0.938 88 K CB -1.257 31.362 32.500 0.200 0.000 0.718 88 K HN 0.113 nan 8.250 nan 0.000 0.442 89 V N 1.791 121.596 119.914 -0.180 0.000 2.358 89 V HA -0.227 3.894 4.120 0.002 0.000 0.246 89 V C 2.448 178.387 176.094 -0.259 0.000 1.047 89 V CA 1.580 63.590 62.300 -0.483 0.000 1.035 89 V CB -0.468 30.839 31.823 -0.861 0.000 0.658 89 V HN 0.348 nan 8.190 nan 0.000 0.452 90 Q N -0.336 119.381 119.800 -0.138 0.000 2.084 90 Q HA -0.258 4.083 4.340 0.002 0.000 0.202 90 Q C 2.377 178.329 176.000 -0.080 0.000 0.978 90 Q CA 1.868 57.620 55.803 -0.086 0.000 0.844 90 Q CB -0.175 28.531 28.738 -0.053 0.000 0.898 90 Q HN 0.725 nan 8.270 nan 0.000 0.426 91 E N 0.581 120.749 120.200 -0.053 0.000 2.038 91 E HA -0.230 4.121 4.350 0.002 0.000 0.195 91 E C 2.031 178.537 176.600 -0.156 0.000 1.000 91 E CA 0.923 57.311 56.400 -0.020 0.000 0.803 91 E CB -0.023 29.764 29.700 0.145 0.000 0.750 91 E HN 0.185 nan 8.360 nan 0.000 0.448 92 L N 1.425 122.413 121.223 -0.391 0.000 2.012 92 L HA -0.177 4.164 4.340 0.002 0.000 0.210 92 L C 2.357 179.031 176.870 -0.327 0.000 1.073 92 L CA 1.810 56.209 54.840 -0.735 0.000 0.748 92 L CB -0.391 41.098 42.059 -0.950 0.000 0.891 92 L HN 0.023 nan 8.230 nan 0.000 0.431 93 R N -0.767 119.617 120.500 -0.194 0.000 2.075 93 R HA -0.115 4.226 4.340 0.002 0.000 0.232 93 R C 2.156 178.443 176.300 -0.023 0.000 1.126 93 R CA 1.220 57.276 56.100 -0.074 0.000 0.963 93 R CB -0.330 29.947 30.300 -0.039 0.000 0.858 93 R HN 0.404 nan 8.270 nan 0.000 0.435 94 E N 0.953 121.135 120.200 -0.030 0.000 2.077 94 E HA -0.159 4.192 4.350 0.002 0.000 0.193 94 E C 2.126 178.771 176.600 0.076 0.000 0.989 94 E CA 1.046 57.459 56.400 0.022 0.000 0.800 94 E CB -0.162 29.539 29.700 0.001 0.000 0.746 94 E HN 0.327 nan 8.360 nan 0.000 0.452 95 L N 0.473 121.710 121.223 0.023 0.000 2.046 95 L HA -0.172 4.169 4.340 0.002 0.000 0.208 95 L C 2.685 179.702 176.870 0.245 0.000 1.077 95 L CA 1.138 56.045 54.840 0.113 0.000 0.747 95 L CB -0.447 41.617 42.059 0.008 0.000 0.896 95 L HN 0.082 nan 8.230 nan 0.000 0.432 96 S N 0.189 115.958 115.700 0.116 0.000 2.356 96 S HA -0.164 4.307 4.470 0.002 0.000 0.223 96 S C 1.975 176.670 174.600 0.158 0.000 1.032 96 S CA 1.254 59.540 58.200 0.143 0.000 1.005 96 S CB -0.233 63.018 63.200 0.086 0.000 0.867 96 S HN 0.287 nan 8.310 nan 0.000 0.449 97 I N -0.107 120.547 120.570 0.140 0.000 2.226 97 I HA -0.185 3.986 4.170 0.002 0.000 0.245 97 I C 2.188 178.402 176.117 0.162 0.000 1.100 97 I CA 1.629 63.005 61.300 0.125 0.000 1.374 97 I CB -0.383 37.678 38.000 0.102 0.000 1.057 97 I HN 0.554 nan 8.210 nan 0.000 0.413 98 W N 2.466 123.784 121.300 0.030 0.000 2.363 98 W HA -0.135 4.526 4.660 0.002 0.000 0.296 98 W C 1.933 178.487 176.519 0.058 0.000 1.212 98 W CA 1.071 58.438 57.345 0.037 0.000 1.260 98 W CB -0.223 29.258 29.460 0.034 0.000 1.131 98 W HN 0.122 nan 8.180 nan 0.000 0.530 99 S N 0.802 116.546 115.700 0.073 0.000 2.573 99 S HA 0.011 4.482 4.470 0.002 0.000 0.277 99 S C 0.569 175.043 174.600 -0.210 0.000 1.346 99 S CA 0.280 58.377 58.200 -0.171 0.000 1.034 99 S CB 1.402 64.684 63.200 0.138 0.000 0.879 99 S HN 0.475 nan 8.310 nan 0.000 0.528 100 E N 1.342 121.393 120.200 -0.248 0.000 2.413 100 E HA 0.295 4.646 4.350 0.002 0.000 0.203 100 E C 0.775 177.341 176.600 -0.056 0.000 0.957 100 E CA 0.206 56.531 56.400 -0.124 0.000 0.950 100 E CB 0.723 30.347 29.700 -0.127 0.000 0.957 100 E HN 0.848 nan 8.360 nan 0.000 0.497 101 G N 0.146 108.920 108.800 -0.044 0.000 2.684 101 G HA2 0.532 4.493 3.960 0.002 0.000 0.290 101 G HA3 0.532 4.493 3.960 0.002 0.000 0.290 101 G C -1.527 173.393 174.900 0.033 0.000 1.425 101 G CA -0.596 44.497 45.100 -0.011 0.000 0.822 101 G HN -0.089 nan 8.290 nan 0.000 0.482 102 Q N -0.999 118.802 119.800 0.001 0.000 2.456 102 Q HA 0.633 4.974 4.340 0.002 0.000 0.283 102 Q C -1.408 174.572 176.000 -0.033 0.000 1.084 102 Q CA -1.004 54.835 55.803 0.060 0.000 0.801 102 Q CB 3.309 32.132 28.738 0.141 0.000 1.434 102 Q HN 0.377 nan 8.270 nan 0.000 0.419 103 V N 0.919 120.900 119.914 0.112 0.000 2.448 103 V HA 0.462 4.582 4.120 0.002 0.000 0.295 103 V C -1.264 175.053 176.094 0.372 0.000 1.025 103 V CA -0.766 61.607 62.300 0.122 0.000 0.859 103 V CB 1.127 33.049 31.823 0.165 0.000 0.988 103 V HN 0.627 nan 8.190 nan 0.000 0.431 104 W N 3.577 124.943 121.300 0.109 0.000 2.417 104 W HA 0.684 5.345 4.660 0.001 0.000 0.315 104 W C -0.645 175.947 176.519 0.121 0.000 1.045 104 W CA -1.274 56.140 57.345 0.115 0.000 1.221 104 W CB 1.511 31.027 29.460 0.093 0.000 1.309 104 W HN 0.264 nan 8.180 nan 0.000 0.453 105 V N 3.130 123.258 119.914 0.357 0.000 2.304 105 V HA 0.329 4.450 4.120 0.002 0.000 0.278 105 V C 0.018 176.248 176.094 0.226 0.000 1.018 105 V CA -0.732 61.725 62.300 0.263 0.000 0.814 105 V CB 1.093 33.062 31.823 0.244 0.000 1.021 105 V HN 0.474 nan 8.190 nan 0.000 0.440 106 S N 6.490 122.300 115.700 0.183 0.000 2.472 106 S HA 0.703 5.174 4.470 0.002 0.000 0.303 106 S C -2.577 172.085 174.600 0.103 0.000 1.099 106 S CA -1.605 56.675 58.200 0.133 0.000 1.077 106 S CB 1.904 65.173 63.200 0.115 0.000 1.031 106 S HN 0.483 nan 8.310 nan 0.000 0.487 107 P HA 0.135 nan 4.420 nan 0.000 0.271 107 P C -1.021 176.303 177.300 0.040 0.000 1.233 107 P CA -0.133 63.001 63.100 0.057 0.000 0.789 107 P CB 0.299 32.023 31.700 0.040 0.000 0.951 108 E N 1.324 121.538 120.200 0.024 0.000 2.046 108 E HA 0.263 4.614 4.350 0.002 0.000 0.279 108 E C -0.514 176.078 176.600 -0.013 0.000 0.989 108 E CA -0.755 55.653 56.400 0.013 0.000 0.798 108 E CB 0.286 29.990 29.700 0.006 0.000 1.086 108 E HN 0.102 nan 8.360 nan 0.000 0.399 109 R N 3.304 123.786 120.500 -0.030 0.000 2.387 109 R HA 0.226 4.567 4.340 0.002 0.000 0.314 109 R C -0.753 175.505 176.300 -0.070 0.000 0.958 109 R CA -0.290 55.734 56.100 -0.126 0.000 0.846 109 R CB 0.391 30.598 30.300 -0.156 0.000 1.147 109 R HN 0.634 nan 8.270 nan 0.000 0.447 110 H N 3.191 122.267 119.070 0.009 0.000 2.741 110 H HA -0.181 4.376 4.556 0.002 0.000 0.305 110 H C 0.858 176.192 175.328 0.009 0.000 1.169 110 H CA 1.411 57.462 56.048 0.006 0.000 1.144 110 H CB -1.442 28.321 29.762 0.002 0.000 1.397 110 H HN 1.103 nan 8.280 nan 0.000 0.409 111 G N -1.832 107.027 108.800 0.097 0.000 2.153 111 G HA2 -0.024 3.937 3.960 0.002 0.000 0.252 111 G HA3 -0.024 3.937 3.960 0.002 0.000 0.252 111 G C 0.360 175.298 174.900 0.063 0.000 0.994 111 G CA 0.916 46.057 45.100 0.068 0.000 0.698 111 G HN 1.385 nan 8.290 nan 0.000 0.521 112 A N -0.596 122.262 122.820 0.062 0.000 2.569 112 A HA 0.919 5.240 4.320 0.002 0.000 0.290 112 A C 0.332 177.944 177.584 0.047 0.000 1.136 112 A CA -0.086 51.984 52.037 0.055 0.000 0.710 112 A CB 0.774 19.807 19.000 0.054 0.000 1.303 112 A HN 1.619 nan 8.150 nan 0.000 0.413 113 M N -0.069 119.561 119.600 0.049 0.000 2.245 113 M HA 0.360 4.841 4.480 0.002 0.000 0.312 113 M C 0.081 176.396 176.300 0.025 0.000 1.070 113 M CA 0.589 55.916 55.300 0.045 0.000 1.162 113 M CB -0.266 32.365 32.600 0.052 0.000 1.448 113 M HN 0.501 nan 8.290 nan 0.000 0.446 114 T N 1.545 116.109 114.554 0.016 0.000 2.913 114 T HA 0.359 4.710 4.350 0.002 0.000 0.287 114 T C 1.338 176.032 174.700 -0.010 0.000 1.008 114 T CA 0.298 62.401 62.100 0.004 0.000 1.067 114 T CB 1.328 70.201 68.868 0.008 0.000 0.996 114 T HN 0.856 nan 8.240 nan 0.000 0.513 115 G N 1.841 110.635 108.800 -0.010 0.000 2.442 115 G HA2 -0.139 3.821 3.960 0.002 0.000 0.219 115 G HA3 -0.139 3.821 3.960 0.002 0.000 0.219 115 G C 1.507 176.390 174.900 -0.029 0.000 1.141 115 G CA 0.669 45.756 45.100 -0.021 0.000 0.763 115 G HN 0.759 nan 8.290 nan 0.000 0.554 116 I N -0.072 120.485 120.570 -0.022 0.000 2.226 116 I HA -0.183 3.988 4.170 0.002 0.000 0.245 116 I C 2.703 178.790 176.117 -0.049 0.000 1.100 116 I CA 1.339 62.624 61.300 -0.026 0.000 1.374 116 I CB -0.171 37.813 38.000 -0.027 0.000 1.057 116 I HN 0.209 nan 8.210 nan 0.000 0.413 117 M N 1.116 120.682 119.600 -0.056 0.000 2.067 117 M HA -0.234 4.247 4.480 0.002 0.000 0.260 117 M C 2.157 178.358 176.300 -0.165 0.000 1.069 117 M CA 1.962 57.198 55.300 -0.106 0.000 1.117 117 M CB -0.300 32.264 32.600 -0.061 0.000 1.334 117 M HN -0.141 nan 8.290 nan 0.000 0.407 118 K N 0.146 120.475 120.400 -0.119 0.000 2.097 118 K HA 0.066 4.387 4.320 0.002 0.000 0.205 118 K C 1.806 178.331 176.600 -0.125 0.000 1.050 118 K CA 1.706 57.913 56.287 -0.135 0.000 0.938 118 K CB -0.800 31.644 32.500 -0.093 0.000 0.718 118 K HN 0.411 nan 8.250 nan 0.000 0.442 119 A N 0.566 123.337 122.820 -0.082 0.000 1.940 119 A HA -0.239 4.082 4.320 0.002 0.000 0.219 119 A C 2.091 179.697 177.584 0.036 0.000 1.176 119 A CA 1.807 53.814 52.037 -0.049 0.000 0.631 119 A CB -0.529 18.474 19.000 0.006 0.000 0.814 119 A HN 0.524 nan 8.150 nan 0.000 0.446 120 Q N -0.713 119.093 119.800 0.010 0.000 2.046 120 Q HA -0.120 4.221 4.340 0.002 0.000 0.200 120 Q C 1.991 177.962 176.000 -0.049 0.000 0.975 120 Q CA 1.361 57.178 55.803 0.022 0.000 0.836 120 Q CB -0.255 28.443 28.738 -0.066 0.000 0.896 120 Q HN 0.634 nan 8.270 nan 0.000 0.428 121 I N 1.270 121.727 120.570 -0.188 0.000 2.315 121 I HA -0.211 3.960 4.170 0.002 0.000 0.248 121 I C 1.543 177.617 176.117 -0.070 0.000 1.117 121 I CA 1.205 62.389 61.300 -0.192 0.000 1.404 121 I CB -1.237 36.543 38.000 -0.367 0.000 1.071 121 I HN 0.154 nan 8.210 nan 0.000 0.419 122 D N 0.080 120.423 120.400 -0.095 0.000 2.158 122 D HA -0.228 4.413 4.640 0.002 0.000 0.197 122 D C 2.085 178.321 176.300 -0.108 0.000 0.995 122 D CA 1.229 55.149 54.000 -0.133 0.000 0.846 122 D CB -0.376 40.284 40.800 -0.233 0.000 0.941 122 D HN 0.455 nan 8.370 nan 0.000 0.456 123 W N 0.466 121.720 121.300 -0.078 0.000 2.825 123 W HA 0.149 4.810 4.660 0.002 0.000 0.243 123 W C 0.316 176.800 176.519 -0.059 0.000 1.293 123 W CA -0.258 57.047 57.345 -0.068 0.000 1.403 123 W CB 0.140 29.549 29.460 -0.084 0.000 1.134 123 W HN -0.154 nan 8.180 nan 0.000 0.666 124 I N 3.054 123.722 120.570 0.164 0.000 2.312 124 I HA 0.170 4.341 4.170 0.002 0.000 0.290 124 I C -1.767 174.408 176.117 0.097 0.000 1.008 124 I CA -2.191 59.176 61.300 0.111 0.000 1.226 124 I CB 0.862 38.907 38.000 0.074 0.000 1.371 124 I HN -0.411 nan 8.210 nan 0.000 0.468 125 P HA 0.199 nan 4.420 nan 0.000 0.277 125 P C 0.754 178.102 177.300 0.079 0.000 1.240 125 P CA -0.478 62.670 63.100 0.081 0.000 0.798 125 P CB 1.606 33.353 31.700 0.079 0.000 0.979 126 L N 0.013 121.282 121.223 0.076 0.000 2.131 126 L HA -0.067 4.274 4.340 0.002 0.000 0.210 126 L C 1.118 178.022 176.870 0.057 0.000 1.092 126 L CA 1.641 56.525 54.840 0.072 0.000 0.759 126 L CB -0.260 41.839 42.059 0.067 0.000 0.903 126 L HN 0.410 nan 8.230 nan 0.000 0.435 127 S N -1.642 114.090 115.700 0.052 0.000 2.547 127 S HA 0.433 4.904 4.470 0.002 0.000 0.281 127 S C -0.488 174.139 174.600 0.046 0.000 1.118 127 S CA -0.409 57.818 58.200 0.044 0.000 0.947 127 S CB 2.258 65.479 63.200 0.035 0.000 1.053 127 S HN -0.072 nan 8.310 nan 0.000 0.482 128 T N 2.823 117.403 114.554 0.043 0.000 3.009 128 T HA 0.587 4.938 4.350 0.002 0.000 0.346 128 T C 0.700 175.420 174.700 0.034 0.000 1.092 128 T CA 0.343 62.468 62.100 0.042 0.000 1.080 128 T CB 0.594 69.490 68.868 0.046 0.000 1.037 128 T HN 1.065 nan 8.240 nan 0.000 0.487 129 G N 3.475 112.293 108.800 0.030 0.000 2.596 129 G HA2 -0.356 3.605 3.960 0.002 0.000 0.304 129 G HA3 -0.356 3.605 3.960 0.002 0.000 0.304 129 G C 1.402 176.316 174.900 0.024 0.000 1.189 129 G CA 0.863 45.979 45.100 0.025 0.000 0.986 129 G HN 1.214 nan 8.290 nan 0.000 0.548 130 S N -0.063 115.650 115.700 0.022 0.000 2.528 130 S HA 0.425 4.896 4.470 0.002 0.000 0.219 130 S C 1.193 175.808 174.600 0.024 0.000 0.985 130 S CA 0.657 58.869 58.200 0.021 0.000 0.914 130 S CB 0.039 63.250 63.200 0.018 0.000 0.776 130 S HN 0.664 nan 8.310 nan 0.000 0.526 131 I N 3.061 123.648 120.570 0.029 0.000 2.441 131 I HA 0.277 4.448 4.170 0.002 0.000 0.287 131 I C 0.075 176.214 176.117 0.037 0.000 1.049 131 I CA -0.480 60.839 61.300 0.033 0.000 1.381 131 I CB 0.628 38.650 38.000 0.037 0.000 1.409 131 I HN 0.017 nan 8.210 nan 0.000 0.523 132 R N 7.256 127.779 120.500 0.038 0.000 2.287 132 R HA 0.287 4.628 4.340 0.002 0.000 0.316 132 R C -2.103 174.228 176.300 0.052 0.000 1.050 132 R CA -2.056 54.069 56.100 0.042 0.000 0.983 132 R CB 0.630 30.950 30.300 0.034 0.000 1.140 132 R HN 0.337 nan 8.270 nan 0.000 0.528 133 P HA -0.108 nan 4.420 nan 0.000 0.221 133 P C 0.971 178.324 177.300 0.088 0.000 1.145 133 P CA 1.350 64.495 63.100 0.075 0.000 0.795 133 P CB 0.510 32.257 31.700 0.078 0.000 0.775 134 T N -6.814 107.794 114.554 0.090 0.000 2.966 134 T HA 0.070 4.421 4.350 0.002 0.000 0.254 134 T C 0.787 175.529 174.700 0.070 0.000 0.961 134 T CA -0.355 61.807 62.100 0.104 0.000 0.915 134 T CB -0.633 68.328 68.868 0.156 0.000 1.186 134 T HN 0.021 nan 8.240 nan 0.000 0.505 135 Q N 1.494 121.327 119.800 0.054 0.000 2.286 135 Q HA 0.361 4.702 4.340 0.002 0.000 0.290 135 Q C 1.356 177.368 176.000 0.021 0.000 1.049 135 Q CA 1.248 57.071 55.803 0.032 0.000 0.923 135 Q CB -0.208 28.544 28.738 0.022 0.000 1.183 135 Q HN 0.691 nan 8.270 nan 0.000 0.383 136 G N 3.189 111.995 108.800 0.010 0.000 2.184 136 G HA2 -0.300 3.661 3.960 0.002 0.000 0.264 136 G HA3 -0.300 3.661 3.960 0.002 0.000 0.264 136 G C -0.239 174.668 174.900 0.011 0.000 0.975 136 G CA 0.506 45.610 45.100 0.007 0.000 0.642 136 G HN 0.597 nan 8.290 nan 0.000 0.536 137 K N 1.354 121.760 120.400 0.009 0.000 2.154 137 K HA 0.507 4.828 4.320 0.002 0.000 0.264 137 K C 1.015 177.601 176.600 -0.022 0.000 1.008 137 K CA 0.206 56.494 56.287 0.002 0.000 0.937 137 K CB 0.688 33.195 32.500 0.012 0.000 1.002 137 K HN 0.333 nan 8.250 nan 0.000 0.469 138 T N -0.490 114.050 114.554 -0.024 0.000 2.899 138 T HA 0.442 4.793 4.350 0.002 0.000 0.295 138 T C -0.401 174.216 174.700 -0.137 0.000 1.033 138 T CA -0.868 61.198 62.100 -0.056 0.000 1.084 138 T CB 0.677 69.541 68.868 -0.007 0.000 0.979 138 T HN 0.344 nan 8.240 nan 0.000 0.532 139 L N 1.070 122.164 121.223 -0.216 0.000 2.493 139 L HA 0.748 5.089 4.340 0.002 0.000 0.265 139 L C -1.023 175.662 176.870 -0.310 0.000 0.954 139 L CA -0.743 53.884 54.840 -0.354 0.000 0.844 139 L CB 1.732 43.459 42.059 -0.553 0.000 1.302 139 L HN 1.093 nan 8.230 nan 0.000 0.405 140 A N 4.462 127.122 122.820 -0.267 0.000 2.331 140 A HA 0.783 5.104 4.320 0.002 0.000 0.320 140 A C -0.865 176.637 177.584 -0.137 0.000 1.138 140 A CA -0.262 51.672 52.037 -0.171 0.000 0.790 140 A CB 1.385 20.334 19.000 -0.084 0.000 1.206 140 A HN 1.231 nan 8.150 nan 0.000 0.470 141 V N 0.633 120.504 119.914 -0.071 0.000 2.547 141 V HA 0.899 5.020 4.120 0.002 0.000 0.299 141 V C -0.309 175.843 176.094 0.098 0.000 1.040 141 V CA -0.758 61.570 62.300 0.046 0.000 0.913 141 V CB 1.094 32.962 31.823 0.076 0.000 0.992 141 V HN 0.873 nan 8.190 nan 0.000 0.449 142 M N 4.250 123.940 119.600 0.150 0.000 2.484 142 M HA 0.627 5.108 4.480 0.002 0.000 0.289 142 M C -1.023 175.364 176.300 0.146 0.000 1.206 142 M CA -0.557 54.827 55.300 0.139 0.000 0.892 142 M CB 2.660 35.343 32.600 0.138 0.000 1.712 142 M HN 0.957 nan 8.290 nan 0.000 0.462 143 Q N 1.037 120.905 119.800 0.115 0.000 2.495 143 Q HA 0.898 5.239 4.340 0.002 0.000 0.287 143 Q C -1.460 174.574 176.000 0.056 0.000 1.078 143 Q CA -1.062 54.795 55.803 0.090 0.000 0.793 143 Q CB 2.869 31.649 28.738 0.070 0.000 1.459 143 Q HN 0.676 nan 8.270 nan 0.000 0.422 144 V N -1.364 118.581 119.914 0.051 0.000 2.876 144 V HA 0.936 5.057 4.120 0.002 0.000 0.312 144 V C -0.756 175.347 176.094 0.015 0.000 1.085 144 V CA -0.213 62.104 62.300 0.028 0.000 0.945 144 V CB 1.589 33.462 31.823 0.082 0.000 1.017 144 V HN 1.040 nan 8.190 nan 0.000 0.428 145 S N 1.557 117.246 115.700 -0.017 0.000 2.595 145 S HA 0.752 5.223 4.470 0.002 0.000 0.281 145 S C 0.658 175.279 174.600 0.034 0.000 1.117 145 S CA -0.120 58.083 58.200 0.004 0.000 0.873 145 S CB 1.515 64.702 63.200 -0.023 0.000 1.108 145 S HN 1.583 nan 8.310 nan 0.000 0.477 146 G N 0.109 108.951 108.800 0.071 0.000 2.623 146 G HA2 0.445 4.406 3.960 0.002 0.000 0.214 146 G HA3 0.445 4.406 3.960 0.002 0.000 0.214 146 G C 0.552 175.553 174.900 0.169 0.000 1.138 146 G CA 0.271 45.454 45.100 0.139 0.000 0.794 146 G HN 1.052 nan 8.290 nan 0.000 0.535 147 G N -0.347 108.501 108.800 0.082 0.000 2.795 147 G HA2 0.476 4.437 3.960 0.002 0.000 0.267 147 G HA3 0.476 4.437 3.960 0.002 0.000 0.267 147 G C -0.123 174.801 174.900 0.039 0.000 1.362 147 G CA -0.226 44.918 45.100 0.072 0.000 1.048 147 G HN 0.151 nan 8.290 nan 0.000 0.547 148 S N -0.726 114.993 115.700 0.032 0.000 2.580 148 S HA 0.120 4.591 4.470 0.002 0.000 0.266 148 S C 0.572 175.159 174.600 -0.023 0.000 1.354 148 S CA -0.276 57.933 58.200 0.016 0.000 1.008 148 S CB 0.798 64.015 63.200 0.027 0.000 0.898 148 S HN 0.641 nan 8.310 nan 0.000 0.555 149 Q N 0.938 120.718 119.800 -0.033 0.000 2.349 149 Q HA 0.239 4.580 4.340 0.002 0.000 0.287 149 Q C -0.308 175.575 176.000 -0.194 0.000 1.044 149 Q CA 0.280 56.006 55.803 -0.128 0.000 0.918 149 Q CB 0.438 29.119 28.738 -0.096 0.000 1.242 149 Q HN 0.530 nan 8.270 nan 0.000 0.405 150 S N 2.105 117.585 115.700 -0.367 0.000 2.638 150 S HA 0.605 5.076 4.470 0.002 0.000 0.274 150 S C -1.113 173.094 174.600 -0.654 0.000 1.157 150 S CA -0.718 57.289 58.200 -0.322 0.000 0.826 150 S CB 0.809 63.945 63.200 -0.107 0.000 1.139 150 S HN 0.633 nan 8.310 nan 0.000 0.474 151 F N 1.380 121.362 119.950 0.053 0.000 2.781 151 F HA 0.366 4.894 4.527 0.002 0.000 0.322 151 F C 1.484 177.315 175.800 0.053 0.000 1.108 151 F CA -0.532 57.500 58.000 0.054 0.000 1.179 151 F CB -0.030 39.000 39.000 0.049 0.000 1.072 151 F HN 0.378 nan 8.300 nan 0.000 0.545 152 N N 1.600 120.393 118.700 0.155 0.000 2.061 152 N HA -0.211 4.530 4.740 0.002 0.000 0.193 152 N C 2.157 177.734 175.510 0.112 0.000 1.030 152 N CA 1.763 54.886 53.050 0.120 0.000 0.856 152 N CB -0.565 37.970 38.487 0.080 0.000 1.023 152 N HN 0.318 nan 8.380 nan 0.000 0.424 153 A N 0.349 123.227 122.820 0.096 0.000 1.873 153 A HA -0.057 4.264 4.320 0.002 0.000 0.215 153 A C 2.438 180.102 177.584 0.133 0.000 1.186 153 A CA 1.426 53.523 52.037 0.098 0.000 0.616 153 A CB -0.997 18.050 19.000 0.079 0.000 0.823 153 A HN 0.167 nan 8.150 nan 0.000 0.442 154 V N 0.799 120.807 119.914 0.156 0.000 2.515 154 V HA -0.270 3.851 4.120 0.002 0.000 0.250 154 V C 1.997 178.188 176.094 0.162 0.000 1.058 154 V CA 2.491 64.897 62.300 0.176 0.000 1.064 154 V CB -0.963 30.982 31.823 0.205 0.000 0.675 154 V HN 0.697 nan 8.190 nan 0.000 0.461 155 N N -0.610 118.188 118.700 0.164 0.000 2.043 155 N HA -0.256 4.485 4.740 0.002 0.000 0.193 155 N C 1.861 177.441 175.510 0.117 0.000 1.037 155 N CA 1.757 54.884 53.050 0.128 0.000 0.851 155 N CB -0.189 38.371 38.487 0.122 0.000 1.027 155 N HN 0.588 nan 8.380 nan 0.000 0.422 156 Q N 0.460 120.327 119.800 0.112 0.000 2.096 156 Q HA -0.127 4.214 4.340 0.002 0.000 0.204 156 Q C 2.051 178.139 176.000 0.146 0.000 0.982 156 Q CA 1.363 57.225 55.803 0.098 0.000 0.850 156 Q CB -0.093 28.689 28.738 0.073 0.000 0.901 156 Q HN 0.465 nan 8.270 nan 0.000 0.422 157 M N -0.310 119.405 119.600 0.191 0.000 2.229 157 M HA -0.157 4.324 4.480 0.002 0.000 0.264 157 M C 2.264 178.719 176.300 0.257 0.000 1.063 157 M CA 1.184 56.668 55.300 0.306 0.000 1.114 157 M CB -0.151 32.672 32.600 0.371 0.000 1.387 157 M HN 0.107 nan 8.290 nan 0.000 0.420 158 R N 0.880 121.476 120.500 0.160 0.000 2.075 158 R HA -0.120 4.221 4.340 0.002 0.000 0.232 158 R C 1.914 178.300 176.300 0.143 0.000 1.126 158 R CA 1.261 57.422 56.100 0.101 0.000 0.963 158 R CB -0.009 30.334 30.300 0.071 0.000 0.858 158 R HN 0.215 nan 8.270 nan 0.000 0.435 159 I N 1.276 121.953 120.570 0.178 0.000 2.226 159 I HA -0.267 3.904 4.170 0.002 0.000 0.245 159 I C 2.402 178.738 176.117 0.365 0.000 1.100 159 I CA 1.128 62.584 61.300 0.259 0.000 1.374 159 I CB -1.210 36.904 38.000 0.190 0.000 1.057 159 I HN 0.348 nan 8.210 nan 0.000 0.413 160 L N 0.793 122.196 121.223 0.300 0.000 2.042 160 L HA -0.169 4.172 4.340 0.002 0.000 0.210 160 L C 2.504 179.638 176.870 0.439 0.000 1.076 160 L CA 1.765 56.825 54.840 0.367 0.000 0.749 160 L CB -0.757 41.527 42.059 0.376 0.000 0.893 160 L HN 0.294 nan 8.230 nan 0.000 0.432 161 G N -0.420 108.576 108.800 0.327 0.000 2.442 161 G HA2 -0.327 3.634 3.960 0.002 0.000 0.219 161 G HA3 -0.327 3.634 3.960 0.002 0.000 0.219 161 G C 1.720 176.697 174.900 0.129 0.000 1.141 161 G CA 0.578 45.751 45.100 0.123 0.000 0.763 161 G HN 0.237 nan 8.290 nan 0.000 0.554 162 R N 0.011 120.606 120.500 0.159 0.000 2.083 162 R HA -0.099 4.242 4.340 0.002 0.000 0.237 162 R C 2.262 178.587 176.300 0.042 0.000 1.137 162 R CA 1.380 57.521 56.100 0.068 0.000 0.951 162 R CB -0.883 29.445 30.300 0.046 0.000 0.851 162 R HN 0.569 nan 8.270 nan 0.000 0.434 163 W N 0.124 121.464 121.300 0.067 0.000 2.392 163 W HA -0.129 4.531 4.660 0.001 0.000 0.279 163 W C 1.533 178.099 176.519 0.079 0.000 1.225 163 W CA 0.595 57.980 57.345 0.065 0.000 1.233 163 W CB 0.022 29.521 29.460 0.064 0.000 1.122 163 W HN 0.104 nan 8.180 nan 0.000 0.561 164 M N 0.082 119.850 119.600 0.281 0.000 2.618 164 M HA 0.044 4.525 4.480 0.002 0.000 0.240 164 M C 0.505 176.872 176.300 0.111 0.000 1.123 164 M CA 0.642 56.070 55.300 0.213 0.000 1.060 164 M CB -0.977 31.811 32.600 0.314 0.000 1.535 164 M HN 0.069 nan 8.290 nan 0.000 0.507 165 R N -0.705 119.826 120.500 0.050 0.000 3.776 165 R HA -0.153 4.188 4.340 0.002 0.000 0.312 165 R C -0.449 175.851 176.300 -0.000 0.000 1.181 165 R CA 0.491 56.588 56.100 -0.005 0.000 0.836 165 R CB -2.520 27.771 30.300 -0.014 0.000 1.324 165 R HN 0.390 nan 8.270 nan 0.000 0.501 166 M N 0.752 120.354 119.600 0.003 0.000 2.288 166 M HA 0.348 4.829 4.480 0.002 0.000 0.334 166 M C 0.786 177.055 176.300 -0.051 0.000 1.150 166 M CA -0.318 54.964 55.300 -0.031 0.000 1.118 166 M CB 1.022 33.576 32.600 -0.077 0.000 1.501 166 M HN 0.023 nan 8.290 nan 0.000 0.462 167 I N 2.246 122.786 120.570 -0.050 0.000 2.278 167 I HA 0.120 4.291 4.170 0.002 0.000 0.296 167 I C -0.258 175.792 176.117 -0.112 0.000 1.121 167 I CA -0.202 61.073 61.300 -0.042 0.000 1.267 167 I CB -0.034 37.980 38.000 0.025 0.000 1.447 167 I HN 0.621 nan 8.210 nan 0.000 0.509 168 T N 6.796 121.269 114.554 -0.134 0.000 2.749 168 T HA 0.368 4.719 4.350 0.002 0.000 0.295 168 T C 0.230 174.786 174.700 -0.241 0.000 0.936 168 T CA -0.365 61.619 62.100 -0.194 0.000 1.060 168 T CB 0.985 69.760 68.868 -0.155 0.000 0.904 168 T HN 0.192 nan 8.240 nan 0.000 0.500 169 I N 6.369 126.730 120.570 -0.348 0.000 2.754 169 I HA 0.125 4.296 4.170 0.002 0.000 0.285 169 I C -0.885 175.025 176.117 -0.346 0.000 1.166 169 I CA -1.788 59.176 61.300 -0.560 0.000 1.417 169 I CB 1.066 38.704 38.000 -0.603 0.000 1.382 169 I HN 0.467 nan 8.210 nan 0.000 0.588 170 P HA -0.136 nan 4.420 nan 0.000 0.216 170 P C 0.227 177.457 177.300 -0.117 0.000 1.150 170 P CA 1.167 64.173 63.100 -0.156 0.000 0.837 170 P CB -0.034 31.610 31.700 -0.094 0.000 0.786 171 N N 0.609 119.231 118.700 -0.130 0.000 2.467 171 N HA 0.115 4.856 4.740 0.002 0.000 0.262 171 N C 0.065 175.547 175.510 -0.048 0.000 1.234 171 N CA 0.099 53.108 53.050 -0.068 0.000 0.952 171 N CB 0.502 38.958 38.487 -0.053 0.000 1.158 171 N HN 0.195 nan 8.380 nan 0.000 0.463 172 Q N -1.300 118.505 119.800 0.008 0.000 2.575 172 Q HA 0.454 4.795 4.340 0.002 0.000 0.290 172 Q C -1.646 174.414 176.000 0.100 0.000 0.963 172 Q CA -1.060 54.772 55.803 0.050 0.000 0.783 172 Q CB 0.843 29.624 28.738 0.072 0.000 1.467 172 Q HN 0.364 nan 8.270 nan 0.000 0.402 173 S N 0.401 116.172 115.700 0.119 0.000 2.502 173 S HA 0.624 5.095 4.470 0.002 0.000 0.304 173 S C -1.450 173.239 174.600 0.147 0.000 1.097 173 S CA -0.364 57.920 58.200 0.140 0.000 1.045 173 S CB 1.762 65.028 63.200 0.111 0.000 1.019 173 S HN 0.582 nan 8.310 nan 0.000 0.481 174 S N 4.131 119.924 115.700 0.155 0.000 2.774 174 S HA 0.461 4.932 4.470 0.002 0.000 0.297 174 S C -0.942 173.652 174.600 -0.010 0.000 1.143 174 S CA -0.567 57.653 58.200 0.033 0.000 1.090 174 S CB 0.831 63.951 63.200 -0.133 0.000 1.019 174 S HN 1.060 nan 8.310 nan 0.000 0.482 175 V N 5.646 125.492 119.914 -0.115 0.000 2.364 175 V HA 0.871 4.992 4.120 0.002 0.000 0.272 175 V C 0.318 176.158 176.094 -0.422 0.000 1.036 175 V CA -0.276 61.755 62.300 -0.448 0.000 0.880 175 V CB 0.432 31.977 31.823 -0.464 0.000 0.991 175 V HN 1.012 nan 8.190 nan 0.000 0.460 176 A N 5.679 128.183 122.820 -0.526 0.000 2.322 176 A HA 0.549 4.870 4.320 0.002 0.000 0.269 176 A C 0.726 178.139 177.584 -0.285 0.000 1.094 176 A CA -0.374 51.515 52.037 -0.247 0.000 0.807 176 A CB 0.122 19.097 19.000 -0.043 0.000 1.047 176 A HN 1.104 nan 8.150 nan 0.000 0.487 177 K N 0.067 120.385 120.400 -0.137 0.000 3.540 177 K HA -0.259 4.062 4.320 0.002 0.000 0.274 177 K C 1.102 177.433 176.600 -0.447 0.000 0.890 177 K CA 0.371 56.556 56.287 -0.170 0.000 0.701 177 K CB -1.770 30.582 32.500 -0.247 0.000 1.523 177 K HN 0.938 nan 8.250 nan 0.000 0.450 178 A N 1.004 123.667 122.820 -0.263 0.000 2.019 178 A HA -0.175 4.146 4.320 0.002 0.000 0.219 178 A C 1.668 178.913 177.584 -0.564 0.000 1.164 178 A CA 1.619 53.458 52.037 -0.330 0.000 0.644 178 A CB -0.654 18.237 19.000 -0.181 0.000 0.805 178 A HN 0.635 nan 8.150 nan 0.000 0.449 179 F N -0.133 119.358 119.950 -0.765 0.000 2.250 179 F HA -0.141 4.387 4.527 0.001 0.000 0.301 179 F C 1.885 177.562 175.800 -0.205 0.000 1.077 179 F CA 1.485 59.090 58.000 -0.658 0.000 1.348 179 F CB -0.902 37.928 39.000 -0.283 0.000 1.040 179 F HN 0.265 nan 8.300 nan 0.000 0.509 180 Q N 0.017 119.244 119.800 -0.955 0.000 2.389 180 Q HA -0.045 4.296 4.340 0.002 0.000 0.204 180 Q C 1.269 177.086 176.000 -0.304 0.000 0.944 180 Q CA 0.821 56.256 55.803 -0.615 0.000 0.908 180 Q CB -0.003 28.302 28.738 -0.722 0.000 1.002 180 Q HN 0.474 nan 8.270 nan 0.000 0.493 181 E N -0.692 119.341 120.200 -0.278 0.000 2.481 181 E HA 0.111 4.462 4.350 0.002 0.000 0.198 181 E C -0.634 175.715 176.600 -0.418 0.000 1.027 181 E CA 0.183 56.412 56.400 -0.285 0.000 0.900 181 E CB 0.538 30.036 29.700 -0.337 0.000 0.993 181 E HN 0.126 nan 8.360 nan 0.000 0.482 182 F N 2.007 121.904 119.950 -0.088 0.000 2.507 182 F HA 0.172 4.700 4.527 0.002 0.000 0.325 182 F C 0.693 176.516 175.800 0.039 0.000 1.116 182 F CA -1.431 56.584 58.000 0.026 0.000 0.930 182 F CB 1.280 40.379 39.000 0.166 0.000 1.146 182 F HN -0.202 nan 8.300 nan 0.000 0.447 183 D N 1.828 122.318 120.400 0.149 0.000 2.440 183 D HA 0.289 4.930 4.640 0.002 0.000 0.269 183 D C 1.159 177.536 176.300 0.129 0.000 1.249 183 D CA -0.322 53.736 54.000 0.097 0.000 1.055 183 D CB 0.233 41.050 40.800 0.028 0.000 1.104 183 D HN 0.477 nan 8.370 nan 0.000 0.561 184 A N -0.598 122.271 122.820 0.082 0.000 2.125 184 A HA -0.157 4.164 4.320 0.002 0.000 0.219 184 A C 1.508 179.129 177.584 0.063 0.000 1.156 184 A CA 0.922 53.003 52.037 0.072 0.000 0.671 184 A CB -0.724 18.304 19.000 0.048 0.000 0.794 184 A HN 0.516 nan 8.150 nan 0.000 0.459 185 N N -0.719 118.018 118.700 0.062 0.000 2.398 185 N HA 0.133 4.874 4.740 0.002 0.000 0.188 185 N C 1.087 176.642 175.510 0.075 0.000 1.122 185 N CA 0.971 54.052 53.050 0.051 0.000 0.866 185 N CB 0.331 38.838 38.487 0.034 0.000 0.970 185 N HN 0.612 nan 8.380 nan 0.000 0.462 186 G N 1.064 109.942 108.800 0.131 0.000 2.137 186 G HA2 -0.250 3.711 3.960 0.002 0.000 0.237 186 G HA3 -0.250 3.711 3.960 0.002 0.000 0.237 186 G C -0.225 174.862 174.900 0.313 0.000 1.002 186 G CA -0.275 44.937 45.100 0.186 0.000 0.702 186 G HN 0.121 nan 8.290 nan 0.000 0.515 187 R N -0.239 120.401 120.500 0.235 0.000 2.346 187 R HA 0.513 4.854 4.340 0.002 0.000 0.311 187 R C 0.647 176.958 176.300 0.018 0.000 0.983 187 R CA -1.226 54.963 56.100 0.148 0.000 0.880 187 R CB 0.991 31.306 30.300 0.025 0.000 1.100 187 R HN 0.423 nan 8.270 nan 0.000 0.453 188 M N 3.079 122.580 119.600 -0.166 0.000 2.268 188 M HA 0.038 4.519 4.480 0.002 0.000 0.349 188 M C -0.212 175.829 176.300 -0.431 0.000 1.485 188 M CA 0.524 55.448 55.300 -0.626 0.000 1.094 188 M CB 0.361 32.673 32.600 -0.480 0.000 1.843 188 M HN 0.249 nan 8.290 nan 0.000 0.460 189 K N 6.473 126.644 120.400 -0.381 0.000 2.319 189 K HA 0.258 4.579 4.320 0.002 0.000 0.265 189 K C -2.289 174.153 176.600 -0.264 0.000 1.000 189 K CA -1.159 54.967 56.287 -0.268 0.000 0.943 189 K CB -0.140 32.249 32.500 -0.186 0.000 0.950 189 K HN 0.444 nan 8.250 nan 0.000 0.485 190 P HA -0.034 nan 4.420 nan 0.000 0.268 190 P C -0.835 176.431 177.300 -0.056 0.000 1.204 190 P CA 0.069 63.069 63.100 -0.166 0.000 0.768 190 P CB 0.921 32.535 31.700 -0.145 0.000 0.842 191 S N 0.305 116.019 115.700 0.023 0.000 2.688 191 S HA 0.176 4.646 4.470 0.002 0.000 0.266 191 S C 0.860 175.480 174.600 0.033 0.000 1.061 191 S CA -0.509 57.704 58.200 0.023 0.000 0.844 191 S CB -0.004 63.237 63.200 0.068 0.000 1.103 191 S HN 0.133 nan 8.310 nan 0.000 0.471 192 S N -0.091 115.564 115.700 -0.075 0.000 2.399 192 S HA -0.027 4.444 4.470 0.002 0.000 0.231 192 S C 1.309 175.873 174.600 -0.059 0.000 1.022 192 S CA 1.695 59.828 58.200 -0.112 0.000 0.983 192 S CB -0.766 62.294 63.200 -0.235 0.000 0.803 192 S HN 0.611 nan 8.310 nan 0.000 0.480 193 Y N -0.213 120.099 120.300 0.020 0.000 2.145 193 Y HA -0.119 4.432 4.550 0.001 0.000 0.286 193 Y C 2.237 178.152 175.900 0.026 0.000 1.145 193 Y CA 0.943 59.053 58.100 0.017 0.000 1.148 193 Y CB -0.927 37.529 38.460 -0.006 0.000 0.981 193 Y HN 0.303 nan 8.280 nan 0.000 0.507 194 Y N 1.201 121.563 120.300 0.103 0.000 2.181 194 Y HA -0.248 4.303 4.550 0.002 0.000 0.288 194 Y C 1.947 177.870 175.900 0.039 0.000 1.146 194 Y CA 1.819 59.938 58.100 0.032 0.000 1.164 194 Y CB -0.421 38.020 38.460 -0.031 0.000 0.982 194 Y HN 0.085 nan 8.280 nan 0.000 0.515 195 D N -0.321 120.132 120.400 0.089 0.000 2.149 195 D HA -0.189 4.452 4.640 0.002 0.000 0.198 195 D C 2.193 178.471 176.300 -0.036 0.000 0.990 195 D CA 1.404 55.417 54.000 0.022 0.000 0.839 195 D CB -0.277 40.551 40.800 0.048 0.000 0.948 195 D HN 0.224 nan 8.370 nan 0.000 0.460 196 R N 0.813 121.306 120.500 -0.012 0.000 2.075 196 R HA -0.067 4.274 4.340 0.002 0.000 0.232 196 R C 1.989 178.274 176.300 -0.025 0.000 1.126 196 R CA 0.988 57.091 56.100 0.005 0.000 0.963 196 R CB -0.779 29.556 30.300 0.059 0.000 0.858 196 R HN 0.027 nan 8.270 nan 0.000 0.435 197 V N 0.166 120.032 119.914 -0.079 0.000 2.282 197 V HA -0.275 3.846 4.120 0.002 0.000 0.249 197 V C 2.388 178.404 176.094 -0.130 0.000 1.057 197 V CA 1.985 64.215 62.300 -0.116 0.000 1.032 197 V CB -0.571 31.126 31.823 -0.210 0.000 0.645 197 V HN 0.223 nan 8.190 nan 0.000 0.447 198 V N 0.301 120.070 119.914 -0.243 0.000 2.252 198 V HA -0.321 3.800 4.120 0.002 0.000 0.249 198 V C 2.314 178.442 176.094 0.058 0.000 1.056 198 V CA 2.404 64.667 62.300 -0.061 0.000 1.022 198 V CB -0.857 30.930 31.823 -0.061 0.000 0.641 198 V HN 0.547 nan 8.190 nan 0.000 0.445 199 D N -0.005 120.400 120.400 0.008 0.000 2.123 199 D HA -0.140 4.501 4.640 0.002 0.000 0.196 199 D C 2.141 178.436 176.300 -0.008 0.000 0.992 199 D CA 1.392 55.394 54.000 0.003 0.000 0.833 199 D CB -0.419 40.381 40.800 0.001 0.000 0.954 199 D HN 0.351 nan 8.370 nan 0.000 0.455 200 V N 0.912 120.826 119.914 -0.000 0.000 2.295 200 V HA -0.237 3.884 4.120 0.002 0.000 0.246 200 V C 2.422 178.518 176.094 0.005 0.000 1.049 200 V CA 1.218 63.513 62.300 -0.007 0.000 1.024 200 V CB -0.316 31.511 31.823 0.006 0.000 0.648 200 V HN 0.186 nan 8.190 nan 0.000 0.447 201 M N -0.301 119.338 119.600 0.065 0.000 2.132 201 M HA -0.145 4.336 4.480 0.002 0.000 0.263 201 M C 2.179 178.489 176.300 0.016 0.000 1.065 201 M CA 1.659 57.045 55.300 0.143 0.000 1.122 201 M CB -1.297 31.488 32.600 0.308 0.000 1.365 201 M HN 0.541 nan 8.290 nan 0.000 0.411 202 E N 0.532 120.628 120.200 -0.175 0.000 2.049 202 E HA -0.268 4.083 4.350 0.002 0.000 0.198 202 E C 1.984 178.422 176.600 -0.271 0.000 1.007 202 E CA 1.850 57.876 56.400 -0.624 0.000 0.809 202 E CB -0.077 29.359 29.700 -0.440 0.000 0.749 202 E HN 0.587 nan 8.360 nan 0.000 0.450 203 E N -0.056 120.084 120.200 -0.100 0.000 2.058 203 E HA -0.226 4.125 4.350 0.002 0.000 0.194 203 E C 2.268 178.913 176.600 0.076 0.000 0.997 203 E CA 1.161 57.578 56.400 0.027 0.000 0.801 203 E CB -0.158 29.536 29.700 -0.010 0.000 0.746 203 E HN 0.285 nan 8.360 nan 0.000 0.450 204 L N 0.434 121.648 121.223 -0.015 0.000 2.012 204 L HA -0.173 4.168 4.340 0.002 0.000 0.210 204 L C 2.276 179.178 176.870 0.053 0.000 1.073 204 L CA 1.476 56.315 54.840 -0.002 0.000 0.748 204 L CB -0.527 41.526 42.059 -0.010 0.000 0.891 204 L HN 0.064 nan 8.230 nan 0.000 0.431 205 V N -0.236 119.685 119.914 0.010 0.000 2.343 205 V HA -0.309 3.812 4.120 0.002 0.000 0.247 205 V C 2.582 178.668 176.094 -0.013 0.000 1.051 205 V CA 2.098 64.396 62.300 -0.003 0.000 1.036 205 V CB -0.698 31.112 31.823 -0.021 0.000 0.654 205 V HN 0.476 nan 8.190 nan 0.000 0.451 206 K N -0.560 119.828 120.400 -0.020 0.000 2.044 206 K HA -0.198 4.123 4.320 0.002 0.000 0.210 206 K C 2.078 178.682 176.600 0.005 0.000 1.049 206 K CA 1.983 58.252 56.287 -0.029 0.000 0.927 206 K CB -0.405 32.074 32.500 -0.035 0.000 0.713 206 K HN 0.398 nan 8.250 nan 0.000 0.443 207 F N 1.106 121.020 119.950 -0.059 0.000 2.186 207 F HA -0.169 4.358 4.527 0.001 0.000 0.299 207 F C 2.588 178.370 175.800 -0.030 0.000 1.090 207 F CA 1.150 59.127 58.000 -0.038 0.000 1.307 207 F CB -0.281 38.693 39.000 -0.043 0.000 1.019 207 F HN 0.033 nan 8.300 nan 0.000 0.489 208 T N 0.537 115.175 114.554 0.141 0.000 2.777 208 T HA -0.141 4.210 4.350 0.002 0.000 0.266 208 T C 2.108 176.821 174.700 0.021 0.000 1.040 208 T CA 1.080 63.215 62.100 0.058 0.000 1.141 208 T CB -0.506 68.375 68.868 0.022 0.000 0.868 208 T HN 0.158 nan 8.240 nan 0.000 0.444 209 L N 0.423 121.640 121.223 -0.009 0.000 2.083 209 L HA -0.045 4.296 4.340 0.002 0.000 0.209 209 L C 2.392 179.314 176.870 0.087 0.000 1.083 209 L CA 0.727 55.548 54.840 -0.033 0.000 0.752 209 L CB -0.498 41.477 42.059 -0.138 0.000 0.899 209 L HN 0.207 nan 8.230 nan 0.000 0.433 210 L N -1.442 119.810 121.223 0.048 0.000 2.275 210 L HA -0.141 4.200 4.340 0.002 0.000 0.215 210 L C 2.049 178.951 176.870 0.053 0.000 1.119 210 L CA 1.887 56.761 54.840 0.056 0.000 0.790 210 L CB -0.308 41.689 42.059 -0.102 0.000 0.919 210 L HN 0.106 nan 8.230 nan 0.000 0.443 211 T N -1.663 112.923 114.554 0.053 0.000 2.989 211 T HA 0.058 4.409 4.350 0.002 0.000 0.250 211 T C 1.794 176.524 174.700 0.050 0.000 0.981 211 T CA 0.343 62.471 62.100 0.047 0.000 0.980 211 T CB 0.177 69.084 68.868 0.064 0.000 1.133 211 T HN 0.433 nan 8.240 nan 0.000 0.489 212 R N 1.408 121.937 120.500 0.048 0.000 2.105 212 R HA -0.076 4.265 4.340 0.002 0.000 0.239 212 R C 1.204 177.533 176.300 0.049 0.000 1.135 212 R CA 2.059 58.181 56.100 0.038 0.000 0.967 212 R CB -0.512 29.798 30.300 0.016 0.000 0.861 212 R HN 0.236 nan 8.270 nan 0.000 0.442 213 D N 0.968 121.402 120.400 0.058 0.000 2.234 213 D HA -0.047 4.594 4.640 0.002 0.000 0.205 213 D C 1.600 177.918 176.300 0.031 0.000 0.962 213 D CA 1.311 55.339 54.000 0.047 0.000 0.855 213 D CB 0.117 40.942 40.800 0.040 0.000 0.951 213 D HN 0.548 nan 8.370 nan 0.000 0.500 214 C N -0.761 118.561 119.300 0.037 0.000 2.884 214 C HA 0.409 4.870 4.460 0.002 0.000 0.287 214 C C 2.478 177.528 174.990 0.099 0.000 1.310 214 C CA -0.613 58.445 59.018 0.067 0.000 1.725 214 C CB -0.532 27.245 27.740 0.060 0.000 2.060 214 C HN 0.021 nan 8.230 nan 0.000 0.618 215 S N 1.970 117.709 115.700 0.064 0.000 2.365 215 S HA -0.142 4.329 4.470 0.002 0.000 0.225 215 S C 2.271 176.900 174.600 0.048 0.000 1.039 215 S CA 2.114 60.343 58.200 0.049 0.000 1.033 215 S CB -0.412 62.809 63.200 0.035 0.000 0.887 215 S HN 0.940 nan 8.310 nan 0.000 0.447 216 A N 0.000 122.858 122.820 0.063 0.000 1.902 216 A HA -0.088 4.233 4.320 0.002 0.000 0.217 216 A C 2.037 179.669 177.584 0.079 0.000 1.181 216 A CA 1.813 53.885 52.037 0.059 0.000 0.623 216 A CB -1.196 17.842 19.000 0.063 0.000 0.818 216 A HN 0.751 nan 8.150 nan 0.000 0.443 217 Y N 0.623 120.920 120.300 -0.006 0.000 2.145 217 Y HA -0.158 4.394 4.550 0.002 0.000 0.286 217 Y C 1.963 177.860 175.900 -0.005 0.000 1.145 217 Y CA 1.736 59.832 58.100 -0.008 0.000 1.148 217 Y CB -0.394 38.057 38.460 -0.015 0.000 0.981 217 Y HN 0.219 nan 8.280 nan 0.000 0.507 218 L N -1.159 120.001 121.223 -0.104 0.000 2.127 218 L HA -0.230 4.111 4.340 0.002 0.000 0.211 218 L C 1.887 178.661 176.870 -0.159 0.000 1.089 218 L CA 1.888 56.631 54.840 -0.161 0.000 0.757 218 L CB -0.671 41.367 42.059 -0.036 0.000 0.899 218 L HN 0.165 nan 8.230 nan 0.000 0.434 219 T N -2.008 112.485 114.554 -0.103 0.000 3.105 219 T HA 0.010 4.361 4.350 0.002 0.000 0.253 219 T C 0.136 174.791 174.700 -0.076 0.000 1.047 219 T CA -0.170 61.887 62.100 -0.071 0.000 0.944 219 T CB -0.168 68.682 68.868 -0.030 0.000 1.016 219 T HN 0.064 nan 8.240 nan 0.000 0.544 220 D N 2.404 122.730 120.400 -0.123 0.000 2.393 220 D HA 0.136 4.777 4.640 0.002 0.000 0.232 220 D C -0.092 176.146 176.300 -0.103 0.000 1.192 220 D CA -0.250 53.694 54.000 -0.093 0.000 0.882 220 D CB 0.309 41.063 40.800 -0.077 0.000 1.038 220 D HN 0.228 nan 8.370 nan 0.000 0.499 221 R N 3.235 123.702 120.500 -0.054 0.000 2.460 221 R HA 0.151 4.492 4.340 0.002 0.000 0.303 221 R C 0.741 177.053 176.300 0.019 0.000 0.968 221 R CA -0.818 55.270 56.100 -0.020 0.000 0.889 221 R CB 1.340 31.628 30.300 -0.019 0.000 1.123 221 R HN 0.455 nan 8.270 nan 0.000 0.455 222 Y N 2.890 123.155 120.300 -0.057 0.000 2.030 222 Y HA -0.395 4.156 4.550 0.001 0.000 0.272 222 Y C 2.303 178.184 175.900 -0.033 0.000 1.185 222 Y CA 2.609 60.685 58.100 -0.040 0.000 1.120 222 Y CB -0.131 38.306 38.460 -0.039 0.000 0.955 222 Y HN 0.716 nan 8.280 nan 0.000 0.495 223 S N -0.643 114.999 115.700 -0.097 0.000 2.419 223 S HA -0.201 4.270 4.470 0.002 0.000 0.233 223 S C 1.648 176.137 174.600 -0.185 0.000 1.016 223 S CA 1.446 59.525 58.200 -0.202 0.000 0.974 223 S CB -0.521 62.672 63.200 -0.010 0.000 0.786 223 S HN 0.744 nan 8.310 nan 0.000 0.492 224 E N 0.991 121.120 120.200 -0.118 0.000 2.112 224 E HA 0.057 4.408 4.350 0.002 0.000 0.190 224 E C 2.474 179.012 176.600 -0.103 0.000 0.979 224 E CA 0.409 56.755 56.400 -0.090 0.000 0.814 224 E CB -0.061 29.607 29.700 -0.053 0.000 0.762 224 E HN 0.518 nan 8.360 nan 0.000 0.460 225 R N 1.070 121.496 120.500 -0.124 0.000 2.092 225 R HA -0.109 4.232 4.340 0.002 0.000 0.231 225 R C 2.364 178.569 176.300 -0.159 0.000 1.119 225 R CA 1.163 57.195 56.100 -0.113 0.000 0.970 225 R CB -0.151 30.096 30.300 -0.088 0.000 0.864 225 R HN 0.004 nan 8.270 nan 0.000 0.440 226 K N 1.246 121.477 120.400 -0.281 0.000 2.026 226 K HA -0.200 4.121 4.320 0.002 0.000 0.208 226 K C 2.034 178.535 176.600 -0.164 0.000 1.048 226 K CA 1.536 57.653 56.287 -0.284 0.000 0.929 226 K CB 0.009 32.214 32.500 -0.493 0.000 0.713 226 K HN 0.115 nan 8.250 nan 0.000 0.439 227 E N 0.165 120.279 120.200 -0.144 0.000 2.051 227 E HA -0.161 4.190 4.350 0.002 0.000 0.192 227 E C 1.874 178.437 176.600 -0.061 0.000 0.991 227 E CA 1.574 57.920 56.400 -0.090 0.000 0.799 227 E CB 0.011 29.665 29.700 -0.076 0.000 0.748 227 E HN 0.289 nan 8.360 nan 0.000 0.449 228 S N 0.596 116.261 115.700 -0.059 0.000 2.370 228 S HA -0.205 4.266 4.470 0.002 0.000 0.226 228 S C 2.040 176.623 174.600 -0.029 0.000 1.033 228 S CA 1.178 59.357 58.200 -0.036 0.000 1.011 228 S CB -0.292 62.888 63.200 -0.033 0.000 0.852 228 S HN 0.474 nan 8.310 nan 0.000 0.457 229 A N 1.491 124.285 122.820 -0.043 0.000 1.898 229 A HA 0.185 4.506 4.320 0.002 0.000 0.216 229 A C 2.372 179.945 177.584 -0.019 0.000 1.181 229 A CA 1.604 53.622 52.037 -0.032 0.000 0.620 229 A CB -1.071 17.903 19.000 -0.044 0.000 0.819 229 A HN 0.517 nan 8.150 nan 0.000 0.442 230 A N -0.221 122.582 122.820 -0.028 0.000 1.902 230 A HA -0.135 4.186 4.320 0.002 0.000 0.217 230 A C 1.979 179.578 177.584 0.024 0.000 1.181 230 A CA 2.145 54.175 52.037 -0.012 0.000 0.623 230 A CB -0.450 18.528 19.000 -0.036 0.000 0.818 230 A HN 0.541 nan 8.150 nan 0.000 0.443 231 E N -0.084 120.126 120.200 0.017 0.000 2.047 231 E HA -0.165 4.186 4.350 0.002 0.000 0.191 231 E C 1.792 178.436 176.600 0.073 0.000 0.987 231 E CA 1.325 57.758 56.400 0.054 0.000 0.799 231 E CB -0.493 29.222 29.700 0.025 0.000 0.752 231 E HN 0.397 nan 8.360 nan 0.000 0.449 232 L N 1.226 122.469 121.223 0.033 0.000 1.990 232 L HA -0.187 4.154 4.340 0.002 0.000 0.213 232 L C 2.336 179.220 176.870 0.023 0.000 1.072 232 L CA 2.474 57.326 54.840 0.020 0.000 0.755 232 L CB -0.703 41.358 42.059 0.003 0.000 0.889 232 L HN 0.311 nan 8.230 nan 0.000 0.432 233 E N -1.753 118.465 120.200 0.030 0.000 2.077 233 E HA -0.329 4.022 4.350 0.002 0.000 0.193 233 E C 2.195 178.826 176.600 0.052 0.000 0.989 233 E CA 1.322 57.738 56.400 0.027 0.000 0.800 233 E CB -0.152 29.562 29.700 0.024 0.000 0.746 233 E HN 0.746 nan 8.360 nan 0.000 0.452 234 H N 0.561 119.624 119.070 -0.012 0.000 2.321 234 H HA -0.011 4.546 4.556 0.002 0.000 0.300 234 H C 2.100 177.425 175.328 -0.005 0.000 1.087 234 H CA 1.909 57.953 56.048 -0.008 0.000 1.319 234 H CB 0.133 29.890 29.762 -0.009 0.000 1.379 234 H HN -0.003 nan 8.280 nan 0.000 0.501 235 R N 0.034 120.488 120.500 -0.075 0.000 2.091 235 R HA -0.122 4.219 4.340 0.002 0.000 0.238 235 R C 2.485 178.721 176.300 -0.108 0.000 1.136 235 R CA 1.701 57.732 56.100 -0.115 0.000 0.959 235 R CB -0.614 29.672 30.300 -0.023 0.000 0.856 235 R HN 0.475 nan 8.270 nan 0.000 0.437 236 V N -1.691 118.184 119.914 -0.065 0.000 2.358 236 V HA -0.149 3.972 4.120 0.002 0.000 0.246 236 V C 1.995 178.054 176.094 -0.059 0.000 1.047 236 V CA 2.108 64.378 62.300 -0.049 0.000 1.035 236 V CB -1.043 30.761 31.823 -0.031 0.000 0.658 236 V HN 0.128 nan 8.190 nan 0.000 0.452 237 T N 1.272 115.782 114.554 -0.074 0.000 2.746 237 T HA -0.019 4.332 4.350 0.002 0.000 0.267 237 T C 1.899 176.542 174.700 -0.096 0.000 1.039 237 T CA 2.066 64.127 62.100 -0.065 0.000 1.142 237 T CB -0.457 68.387 68.868 -0.040 0.000 0.866 237 T HN 0.437 nan 8.240 nan 0.000 0.444 238 L N 0.350 121.463 121.223 -0.183 0.000 2.191 238 L HA -0.043 4.298 4.340 0.002 0.000 0.212 238 L C 2.009 178.825 176.870 -0.089 0.000 1.103 238 L CA 0.943 55.683 54.840 -0.167 0.000 0.769 238 L CB -0.316 41.589 42.059 -0.257 0.000 0.908 238 L HN 0.089 nan 8.230 nan 0.000 0.438 239 K N -0.286 120.071 120.400 -0.072 0.000 2.446 239 K HA 0.189 4.510 4.320 0.002 0.000 0.203 239 K C 0.781 177.367 176.600 -0.023 0.000 1.027 239 K CA 0.051 56.314 56.287 -0.040 0.000 1.166 239 K CB 0.594 33.073 32.500 -0.035 0.000 0.869 239 K HN 0.092 nan 8.250 nan 0.000 0.504 240 S N -0.333 115.354 115.700 -0.022 0.000 3.382 240 S HA -0.111 4.360 4.470 0.002 0.000 0.293 240 S C 0.317 174.929 174.600 0.019 0.000 1.262 240 S CA 0.605 58.804 58.200 -0.002 0.000 0.969 240 S CB -1.627 61.572 63.200 -0.001 0.000 1.136 240 S HN 0.141 nan 8.310 nan 0.000 0.635 241 V N 2.697 122.619 119.914 0.014 0.000 2.455 241 V HA 0.316 4.437 4.120 0.002 0.000 0.273 241 V C 0.841 176.972 176.094 0.061 0.000 1.045 241 V CA -0.302 62.017 62.300 0.031 0.000 0.976 241 V CB 0.656 32.481 31.823 0.004 0.000 0.993 241 V HN 0.554 nan 8.190 nan 0.000 0.475 242 H N 0.000 119.064 119.070 -0.009 0.000 2.539 242 H HA 0.000 4.557 4.556 0.001 0.000 0.296 242 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 242 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 242 H HN 0.000 nan 8.280 nan 0.000 0.496