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 2v51_1_B DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRXXXXX XXXXXXXSYV DATA SEQUENCE GDEAQSXXXX LTLKYPIEHG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AGPSIVH 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.809 174.700 0.182 0.000 1.109 5 T CA 0.000 62.105 62.100 0.009 0.000 1.349 5 T CB 0.000 68.808 68.868 -0.100 0.000 0.612 6 T N 2.666 117.422 114.554 0.336 0.000 2.910 6 T HA 0.700 5.107 4.350 0.095 0.000 0.293 6 T C 0.955 175.835 174.700 0.300 0.000 1.015 6 T CA 0.014 62.277 62.100 0.272 0.000 1.094 6 T CB 1.175 70.200 68.868 0.261 0.000 0.968 6 T HN 0.848 nan 8.240 nan 0.000 0.521 7 A N 3.027 125.969 122.820 0.203 0.000 2.483 7 A HA 0.499 4.876 4.320 0.095 0.000 0.238 7 A C 0.012 177.667 177.584 0.119 0.000 1.070 7 A CA -0.316 51.801 52.037 0.134 0.000 0.770 7 A CB -0.211 18.964 19.000 0.292 0.000 1.008 7 A HN 0.802 nan 8.150 nan 0.000 0.497 8 L N 1.979 123.212 121.223 0.017 0.000 2.331 8 L HA 0.616 5.013 4.340 0.095 0.000 0.275 8 L C -0.746 176.122 176.870 -0.003 0.000 1.022 8 L CA -0.949 53.838 54.840 -0.089 0.000 0.812 8 L CB 1.721 43.678 42.059 -0.171 0.000 1.257 8 L HN 0.379 nan 8.230 nan 0.000 0.435 9 V N 1.371 121.272 119.914 -0.021 0.000 2.444 9 V HA 0.318 4.495 4.120 0.095 0.000 0.294 9 V C -0.700 175.457 176.094 0.104 0.000 1.022 9 V CA -0.512 61.739 62.300 -0.081 0.000 0.850 9 V CB 1.896 33.389 31.823 -0.551 0.000 0.992 9 V HN 0.895 nan 8.190 nan 0.000 0.426 10 C N 4.374 123.724 119.300 0.083 0.000 2.346 10 C HA 0.640 5.157 4.460 0.095 0.000 0.326 10 C C -0.656 174.423 174.990 0.147 0.000 1.224 10 C CA -0.487 58.615 59.018 0.140 0.000 1.408 10 C CB 0.561 28.341 27.740 0.067 0.000 2.089 10 C HN 0.973 nan 8.230 nan 0.000 0.456 11 D N 4.343 124.860 120.400 0.194 0.000 2.427 11 D HA 0.250 4.947 4.640 0.095 0.000 0.226 11 D C -0.201 176.144 176.300 0.075 0.000 1.076 11 D CA -0.012 54.073 54.000 0.142 0.000 0.849 11 D CB 0.549 41.467 40.800 0.197 0.000 1.052 11 D HN 0.608 nan 8.370 nan 0.000 0.515 12 N N 3.447 122.193 118.700 0.077 0.000 2.605 12 N HA 0.241 5.038 4.740 0.095 0.000 0.258 12 N C 0.409 175.908 175.510 -0.019 0.000 1.156 12 N CA -0.207 52.859 53.050 0.026 0.000 1.008 12 N CB 1.149 39.694 38.487 0.095 0.000 1.354 12 N HN 0.425 nan 8.380 nan 0.000 0.509 13 G N 0.117 108.885 108.800 -0.054 0.000 2.537 13 G HA2 0.140 4.157 3.960 0.095 0.000 0.273 13 G HA3 0.140 4.157 3.960 0.095 0.000 0.273 13 G C 0.783 175.648 174.900 -0.058 0.000 1.189 13 G CA -0.523 44.548 45.100 -0.048 0.000 0.881 13 G HN 0.335 nan 8.290 nan 0.000 0.535 14 S N 0.287 115.958 115.700 -0.049 0.000 2.423 14 S HA -0.049 4.478 4.470 0.095 0.000 0.231 14 S C 2.116 176.722 174.600 0.011 0.000 1.014 14 S CA 1.131 59.297 58.200 -0.055 0.000 0.965 14 S CB 0.113 63.245 63.200 -0.114 0.000 0.785 14 S HN 0.812 nan 8.310 nan 0.000 0.495 15 G N 0.165 108.964 108.800 -0.002 0.000 2.798 15 G HA2 0.459 4.476 3.960 0.095 0.000 0.200 15 G HA3 0.459 4.476 3.960 0.095 0.000 0.200 15 G C 0.162 175.064 174.900 0.003 0.000 1.092 15 G CA -0.209 44.925 45.100 0.057 0.000 0.800 15 G HN 0.333 nan 8.290 nan 0.000 0.566 16 L N 1.315 122.498 121.223 -0.066 0.000 2.408 16 L HA 0.545 4.942 4.340 0.095 0.000 0.268 16 L C -0.808 175.924 176.870 -0.229 0.000 0.986 16 L CA -0.977 53.781 54.840 -0.136 0.000 0.820 16 L CB 2.913 44.923 42.059 -0.081 0.000 1.303 16 L HN -0.200 nan 8.230 nan 0.000 0.411 17 V N 2.470 122.092 119.914 -0.488 0.000 2.567 17 V HA 0.395 4.572 4.120 0.095 0.000 0.289 17 V C -0.226 175.613 176.094 -0.426 0.000 1.049 17 V CA -0.529 61.427 62.300 -0.573 0.000 0.969 17 V CB 1.698 32.875 31.823 -1.076 0.000 0.995 17 V HN 0.589 nan 8.190 nan 0.000 0.471 18 K N 2.872 123.179 120.400 -0.155 0.000 2.507 18 K HA 0.820 5.197 4.320 0.095 0.000 0.252 18 K C -0.792 175.861 176.600 0.090 0.000 0.943 18 K CA 0.026 56.288 56.287 -0.042 0.000 0.808 18 K CB 2.026 34.592 32.500 0.109 0.000 1.142 18 K HN 0.929 nan 8.250 nan 0.000 0.426 19 A N 1.593 124.403 122.820 -0.016 0.000 2.587 19 A HA 0.956 5.334 4.320 0.095 0.000 0.293 19 A C -0.582 177.042 177.584 0.068 0.000 1.087 19 A CA -0.161 51.976 52.037 0.166 0.000 0.692 19 A CB 1.765 20.822 19.000 0.096 0.000 1.291 19 A HN 0.752 nan 8.150 nan 0.000 0.407 20 G N -0.757 108.199 108.800 0.260 0.000 2.356 20 G HA2 0.533 4.550 3.960 0.095 0.000 0.281 20 G HA3 0.533 4.550 3.960 0.095 0.000 0.281 20 G C -1.837 173.076 174.900 0.020 0.000 1.246 20 G CA -0.582 44.598 45.100 0.134 0.000 0.889 20 G HN 0.741 nan 8.290 nan 0.000 0.486 21 F N 1.308 121.504 119.950 0.410 0.000 2.495 21 F HA 0.705 5.289 4.527 0.096 0.000 0.327 21 F C 0.864 176.794 175.800 0.217 0.000 1.103 21 F CA -0.304 57.830 58.000 0.223 0.000 0.949 21 F CB 2.260 41.330 39.000 0.116 0.000 1.142 21 F HN 0.667 nan 8.300 nan 0.000 0.457 22 A N 1.846 124.813 122.820 0.245 0.000 2.520 22 A HA 0.468 4.845 4.320 0.095 0.000 0.245 22 A C 1.143 178.808 177.584 0.134 0.000 1.072 22 A CA 0.858 52.944 52.037 0.083 0.000 0.761 22 A CB -0.603 18.451 19.000 0.091 0.000 1.004 22 A HN 1.531 nan 8.150 nan 0.000 0.499 23 G N 2.126 110.976 108.800 0.083 0.000 2.307 23 G HA2 -0.162 3.855 3.960 0.095 0.000 0.210 23 G HA3 -0.162 3.855 3.960 0.095 0.000 0.210 23 G C -0.022 174.963 174.900 0.143 0.000 1.005 23 G CA 0.203 45.361 45.100 0.096 0.000 0.634 23 G HN 0.753 nan 8.290 nan 0.000 0.496 24 D N 0.923 121.476 120.400 0.255 0.000 2.313 24 D HA 0.471 5.169 4.640 0.095 0.000 0.247 24 D C 0.794 177.298 176.300 0.340 0.000 1.094 24 D CA -0.500 53.678 54.000 0.296 0.000 0.925 24 D CB 0.889 41.917 40.800 0.380 0.000 1.188 24 D HN 0.045 nan 8.370 nan 0.000 0.430 25 D N -0.227 120.301 120.400 0.212 0.000 2.277 25 D HA 0.121 4.818 4.640 0.095 0.000 0.208 25 D C 0.199 176.612 176.300 0.189 0.000 0.962 25 D CA 0.612 54.722 54.000 0.183 0.000 0.865 25 D CB 0.398 41.249 40.800 0.085 0.000 0.939 25 D HN 0.352 nan 8.370 nan 0.000 0.510 26 A N 0.542 123.390 122.820 0.047 0.000 2.587 26 A HA 0.557 4.934 4.320 0.095 0.000 0.293 26 A C -2.721 174.269 177.584 -0.989 0.000 1.087 26 A CA -1.314 50.523 52.037 -0.333 0.000 0.692 26 A CB 1.601 20.420 19.000 -0.303 0.000 1.291 26 A HN -0.231 nan 8.150 nan 0.000 0.407 27 P HA 0.162 nan 4.420 nan 0.000 0.271 27 P C 0.186 177.069 177.300 -0.696 0.000 1.216 27 P CA -0.019 62.072 63.100 -1.682 0.000 0.771 27 P CB 1.088 31.922 31.700 -1.442 0.000 0.864 28 R N 3.177 123.446 120.500 -0.385 0.000 2.115 28 R HA 0.054 4.451 4.340 0.095 0.000 0.230 28 R C 0.501 176.731 176.300 -0.117 0.000 1.111 28 R CA 1.362 57.379 56.100 -0.138 0.000 0.976 28 R CB -0.448 29.886 30.300 0.057 0.000 0.870 28 R HN 0.639 nan 8.270 nan 0.000 0.445 29 A N -0.516 122.234 122.820 -0.116 0.000 2.356 29 A HA 0.636 5.013 4.320 0.095 0.000 0.310 29 A C -1.490 176.123 177.584 0.048 0.000 1.075 29 A CA -0.673 51.387 52.037 0.039 0.000 0.746 29 A CB 2.065 21.169 19.000 0.173 0.000 1.221 29 A HN -0.011 nan 8.150 nan 0.000 0.443 30 V N 3.570 123.552 119.914 0.113 0.000 2.462 30 V HA 0.610 4.787 4.120 0.095 0.000 0.288 30 V C -1.046 175.157 176.094 0.181 0.000 1.020 30 V CA -0.279 62.064 62.300 0.072 0.000 0.857 30 V CB 0.287 32.137 31.823 0.045 0.000 1.013 30 V HN 0.903 nan 8.190 nan 0.000 0.431 31 F N 3.736 123.696 119.950 0.017 0.000 2.626 31 F HA 0.934 5.520 4.527 0.097 0.000 0.311 31 F C -3.133 172.666 175.800 -0.002 0.000 1.088 31 F CA -3.239 54.770 58.000 0.015 0.000 0.949 31 F CB 1.602 40.627 39.000 0.042 0.000 1.322 31 F HN 0.186 nan 8.300 nan 0.000 0.461 32 P HA 0.145 nan 4.420 nan 0.000 0.271 32 P C -0.684 176.593 177.300 -0.039 0.000 1.216 32 P CA -0.229 62.876 63.100 0.008 0.000 0.776 32 P CB 0.978 32.688 31.700 0.017 0.000 0.881 33 S N 3.465 119.099 115.700 -0.110 0.000 4.139 33 S HA 0.317 4.844 4.470 0.095 0.000 0.215 33 S C 0.569 175.058 174.600 -0.184 0.000 1.390 33 S CA -0.331 57.788 58.200 -0.133 0.000 0.885 33 S CB -1.359 61.778 63.200 -0.104 0.000 1.560 33 S HN 0.339 nan 8.310 nan 0.000 0.449 34 I N -2.033 118.430 120.570 -0.179 0.000 2.769 34 I HA 0.749 4.976 4.170 0.095 0.000 0.298 34 I C -1.129 174.882 176.117 -0.177 0.000 1.128 34 I CA -1.345 59.784 61.300 -0.285 0.000 1.031 34 I CB 2.077 39.840 38.000 -0.395 0.000 1.235 34 I HN -0.094 nan 8.210 nan 0.000 0.423 35 V N 3.616 123.425 119.914 -0.175 0.000 2.444 35 V HA 0.706 4.883 4.120 0.095 0.000 0.294 35 V C 0.472 176.503 176.094 -0.106 0.000 1.022 35 V CA -0.321 61.907 62.300 -0.119 0.000 0.850 35 V CB 1.621 33.381 31.823 -0.105 0.000 0.992 35 V HN 0.975 nan 8.190 nan 0.000 0.426 36 G N 4.182 112.943 108.800 -0.066 0.000 2.384 36 G HA2 0.636 4.653 3.960 0.095 0.000 0.316 36 G HA3 0.636 4.653 3.960 0.095 0.000 0.316 36 G C -0.502 174.362 174.900 -0.059 0.000 1.160 36 G CA -0.602 44.475 45.100 -0.038 0.000 0.936 36 G HN 0.532 nan 8.290 nan 0.000 0.455 37 R N 2.416 122.875 120.500 -0.068 0.000 2.404 37 R HA 0.548 4.945 4.340 0.095 0.000 0.291 37 R C -2.138 174.138 176.300 -0.040 0.000 1.025 37 R CA -1.593 54.454 56.100 -0.087 0.000 0.991 37 R CB 1.544 31.799 30.300 -0.075 0.000 1.053 37 R HN 0.378 nan 8.270 nan 0.000 0.479 38 P HA 0.354 nan 4.420 nan 0.000 0.287 38 P C -0.486 176.811 177.300 -0.004 0.000 1.279 38 P CA -0.520 62.584 63.100 0.006 0.000 0.867 38 P CB 1.032 32.755 31.700 0.039 0.000 1.127 53 Y N 1.453 121.728 120.300 -0.042 0.000 2.409 53 Y HA 0.691 5.298 4.550 0.094 0.000 0.339 53 Y C 0.139 175.970 175.900 -0.116 0.000 1.033 53 Y CA -1.279 56.786 58.100 -0.058 0.000 1.094 53 Y CB 1.952 40.383 38.460 -0.049 0.000 1.210 53 Y HN 0.493 nan 8.280 nan 0.000 0.456 54 V N 2.645 122.535 119.914 -0.041 0.000 2.513 54 V HA 0.676 4.853 4.120 0.095 0.000 0.299 54 V C 0.610 176.433 176.094 -0.452 0.000 1.035 54 V CA 0.152 62.290 62.300 -0.270 0.000 0.889 54 V CB 0.837 32.429 31.823 -0.385 0.000 0.988 54 V HN 1.122 nan 8.190 nan 0.000 0.440 55 G N 4.370 113.033 108.800 -0.228 0.000 2.557 55 G HA2 -0.297 3.721 3.960 0.095 0.000 0.292 55 G HA3 -0.297 3.721 3.960 0.095 0.000 0.292 55 G C 0.641 175.514 174.900 -0.046 0.000 1.162 55 G CA 0.655 45.715 45.100 -0.066 0.000 0.964 55 G HN 0.610 nan 8.290 nan 0.000 0.541 56 D N 0.943 121.321 120.400 -0.037 0.000 2.149 56 D HA 0.022 4.719 4.640 0.095 0.000 0.201 56 D C 2.313 178.593 176.300 -0.034 0.000 0.972 56 D CA 1.361 55.360 54.000 -0.001 0.000 0.835 56 D CB -0.350 40.465 40.800 0.025 0.000 0.966 56 D HN 0.689 nan 8.370 nan 0.000 0.476 57 E N 0.568 120.737 120.200 -0.051 0.000 2.147 57 E HA -0.216 4.191 4.350 0.095 0.000 0.199 57 E C 1.958 178.511 176.600 -0.078 0.000 1.005 57 E CA 1.251 57.603 56.400 -0.080 0.000 0.810 57 E CB 0.025 29.702 29.700 -0.038 0.000 0.736 57 E HN 0.211 nan 8.360 nan 0.000 0.460 58 A N 1.278 124.081 122.820 -0.028 0.000 1.874 58 A HA -0.210 4.167 4.320 0.095 0.000 0.214 58 A C 2.168 179.744 177.584 -0.012 0.000 1.189 58 A CA 1.358 53.401 52.037 0.010 0.000 0.615 58 A CB -0.523 18.468 19.000 -0.015 0.000 0.830 58 A HN 0.339 nan 8.150 nan 0.000 0.443 59 Q N 0.739 120.525 119.800 -0.023 0.000 2.135 59 Q HA -0.087 4.310 4.340 0.095 0.000 0.204 59 Q C 0.923 176.915 176.000 -0.014 0.000 0.981 59 Q CA 1.423 57.217 55.803 -0.015 0.000 0.856 59 Q CB -0.698 28.037 28.738 -0.005 0.000 0.902 59 Q HN 0.485 nan 8.270 nan 0.000 0.425 66 T N 2.652 117.206 114.554 0.001 0.000 3.947 66 T HA 0.009 4.416 4.350 0.095 0.000 0.374 66 T C -0.594 174.087 174.700 -0.031 0.000 0.760 66 T CA 0.310 62.405 62.100 -0.009 0.000 2.039 66 T CB -1.514 67.350 68.868 -0.008 0.000 1.806 66 T HN 1.307 nan 8.240 nan 0.000 0.893 67 L N 1.402 122.596 121.223 -0.048 0.000 2.307 67 L HA 0.705 5.102 4.340 0.095 0.000 0.284 67 L C 0.287 177.084 176.870 -0.122 0.000 1.023 67 L CA -0.828 53.944 54.840 -0.114 0.000 0.810 67 L CB 1.618 43.578 42.059 -0.164 0.000 1.231 67 L HN 0.083 nan 8.230 nan 0.000 0.423 68 K N 2.035 122.345 120.400 -0.150 0.000 2.207 68 K HA 0.473 4.851 4.320 0.095 0.000 0.255 68 K C -1.273 175.213 176.600 -0.190 0.000 0.941 68 K CA -0.412 55.815 56.287 -0.100 0.000 0.825 68 K CB 1.269 33.731 32.500 -0.064 0.000 1.119 68 K HN 0.157 nan 8.250 nan 0.000 0.430 69 Y N 3.080 123.325 120.300 -0.092 0.000 2.385 69 Y HA 0.230 4.844 4.550 0.107 0.000 0.341 69 Y C -1.496 174.311 175.900 -0.155 0.000 0.965 69 Y CA -2.028 56.000 58.100 -0.121 0.000 1.180 69 Y CB 1.290 39.676 38.460 -0.124 0.000 1.139 69 Y HN 0.613 nan 8.280 nan 0.000 0.502 70 P HA 0.020 nan 4.420 nan 0.000 0.229 70 P C -0.319 176.840 177.300 -0.235 0.000 1.160 70 P CA 1.126 64.115 63.100 -0.186 0.000 0.777 70 P CB 0.601 32.147 31.700 -0.257 0.000 0.814 71 I N -0.091 120.382 120.570 -0.162 0.000 2.406 71 I HA 0.288 4.516 4.170 0.095 0.000 0.290 71 I C 0.076 176.103 176.117 -0.151 0.000 0.999 71 I CA -0.736 60.462 61.300 -0.170 0.000 1.124 71 I CB 2.085 39.997 38.000 -0.147 0.000 1.289 71 I HN -0.189 nan 8.210 nan 0.000 0.441 72 E N 5.933 126.032 120.200 -0.168 0.000 2.246 72 E HA 0.336 4.743 4.350 0.095 0.000 0.266 72 E C -0.770 175.709 176.600 -0.203 0.000 0.880 72 E CA -0.617 55.615 56.400 -0.279 0.000 0.762 72 E CB 0.714 30.259 29.700 -0.259 0.000 1.180 72 E HN 0.718 nan 8.360 nan 0.000 0.416 73 H N 2.829 121.860 119.070 -0.066 0.000 2.741 73 H HA -0.244 4.364 4.556 0.086 0.000 0.305 73 H C 0.948 176.277 175.328 0.002 0.000 1.169 73 H CA 1.106 57.127 56.048 -0.045 0.000 1.144 73 H CB -1.344 28.390 29.762 -0.047 0.000 1.397 73 H HN 1.021 nan 8.280 nan 0.000 0.409 74 G N -1.048 107.782 108.800 0.050 0.000 2.225 74 G HA2 -0.312 3.705 3.960 0.095 0.000 0.254 74 G HA3 -0.312 3.705 3.960 0.095 0.000 0.254 74 G C 0.193 175.117 174.900 0.040 0.000 0.988 74 G CA 0.226 45.363 45.100 0.061 0.000 0.625 74 G HN 0.404 nan 8.290 nan 0.000 0.527 75 I N 1.797 122.384 120.570 0.030 0.000 2.353 75 I HA 0.441 4.668 4.170 0.095 0.000 0.293 75 I C 1.027 177.085 176.117 -0.098 0.000 0.992 75 I CA -1.795 59.513 61.300 0.013 0.000 1.268 75 I CB 1.042 39.077 38.000 0.058 0.000 1.387 75 I HN 0.036 nan 8.210 nan 0.000 0.478 76 I N 5.445 125.909 120.570 -0.177 0.000 2.587 76 I HA 0.023 4.250 4.170 0.095 0.000 0.284 76 I C 1.263 177.066 176.117 -0.524 0.000 1.134 76 I CA 0.581 61.582 61.300 -0.499 0.000 1.410 76 I CB 0.483 37.924 38.000 -0.931 0.000 1.392 76 I HN 0.660 nan 8.210 nan 0.000 0.545 77 T N 3.418 117.677 114.554 -0.492 0.000 2.989 77 T HA 0.081 4.488 4.350 0.095 0.000 0.250 77 T C 0.475 174.994 174.700 -0.303 0.000 0.981 77 T CA 0.127 62.062 62.100 -0.275 0.000 0.980 77 T CB 0.156 68.934 68.868 -0.149 0.000 1.133 77 T HN 0.501 nan 8.240 nan 0.000 0.489 78 N N 0.214 118.667 118.700 -0.411 0.000 2.524 78 N HA 0.171 4.968 4.740 0.095 0.000 0.261 78 N C -0.389 174.923 175.510 -0.329 0.000 0.998 78 N CA -0.357 52.541 53.050 -0.252 0.000 0.915 78 N CB 0.819 39.222 38.487 -0.141 0.000 1.187 78 N HN 0.216 nan 8.380 nan 0.000 0.507 79 W N 1.959 123.259 121.300 0.001 0.000 2.443 79 W HA 0.053 4.773 4.660 0.101 0.000 0.296 79 W C 1.670 178.202 176.519 0.020 0.000 1.202 79 W CA 0.207 57.563 57.345 0.019 0.000 1.312 79 W CB 0.172 29.677 29.460 0.074 0.000 1.120 79 W HN 0.458 nan 8.180 nan 0.000 0.536 80 D N 0.426 120.952 120.400 0.211 0.000 2.116 80 D HA -0.194 4.503 4.640 0.095 0.000 0.193 80 D C 1.447 177.786 176.300 0.065 0.000 0.998 80 D CA 1.774 55.853 54.000 0.131 0.000 0.836 80 D CB -0.498 40.351 40.800 0.083 0.000 0.951 80 D HN 0.113 nan 8.370 nan 0.000 0.449 81 D N -0.600 119.793 120.400 -0.011 0.000 2.194 81 D HA -0.067 4.630 4.640 0.095 0.000 0.204 81 D C 1.941 178.160 176.300 -0.133 0.000 0.964 81 D CA 0.283 54.243 54.000 -0.066 0.000 0.846 81 D CB -0.197 40.543 40.800 -0.100 0.000 0.962 81 D HN 0.070 nan 8.370 nan 0.000 0.490 82 M N 0.989 120.445 119.600 -0.239 0.000 2.108 82 M HA -0.143 4.394 4.480 0.095 0.000 0.261 82 M C 1.838 177.930 176.300 -0.348 0.000 1.066 82 M CA 1.464 56.454 55.300 -0.516 0.000 1.107 82 M CB -0.315 31.824 32.600 -0.769 0.000 1.356 82 M HN -0.052 nan 8.290 nan 0.000 0.406 83 E N -0.384 119.872 120.200 0.094 0.000 2.097 83 E HA -0.259 4.148 4.350 0.095 0.000 0.196 83 E C 1.783 178.682 176.600 0.498 0.000 1.000 83 E CA 1.659 58.355 56.400 0.492 0.000 0.804 83 E CB -0.014 29.921 29.700 0.391 0.000 0.740 83 E HN 0.534 nan 8.360 nan 0.000 0.454 84 K N -0.026 120.516 120.400 0.237 0.000 2.211 84 K HA -0.103 4.274 4.320 0.095 0.000 0.203 84 K C 2.152 178.875 176.600 0.206 0.000 1.050 84 K CA 0.968 57.382 56.287 0.211 0.000 0.945 84 K CB -0.020 32.523 32.500 0.072 0.000 0.732 84 K HN 0.279 nan 8.250 nan 0.000 0.451 85 I N -0.241 120.359 120.570 0.050 0.000 2.233 85 I HA -0.221 4.006 4.170 0.095 0.000 0.243 85 I C 2.053 178.236 176.117 0.109 0.000 1.093 85 I CA 0.903 62.222 61.300 0.031 0.000 1.380 85 I CB -0.250 37.649 38.000 -0.169 0.000 1.067 85 I HN 0.288 nan 8.210 nan 0.000 0.413 86 W N 0.764 122.088 121.300 0.040 0.000 2.342 86 W HA -0.226 4.492 4.660 0.097 0.000 0.297 86 W C 2.658 178.943 176.519 -0.390 0.000 1.213 86 W CA 1.312 58.455 57.345 -0.337 0.000 1.251 86 W CB -1.350 27.884 29.460 -0.376 0.000 1.136 86 W HN 0.348 nan 8.180 nan 0.000 0.526 87 H N -0.875 118.383 119.070 0.313 0.000 2.326 87 H HA -0.186 4.426 4.556 0.095 0.000 0.301 87 H C 2.145 177.697 175.328 0.373 0.000 1.081 87 H CA 2.298 58.672 56.048 0.545 0.000 1.334 87 H CB -0.485 29.695 29.762 0.697 0.000 1.385 87 H HN 0.200 nan 8.280 nan 0.000 0.504 88 H N 0.095 119.361 119.070 0.327 0.000 2.390 88 H HA -0.108 4.506 4.556 0.096 0.000 0.298 88 H C 2.022 177.309 175.328 -0.069 0.000 1.106 88 H CA 2.497 58.617 56.048 0.119 0.000 1.297 88 H CB -0.049 29.732 29.762 0.031 0.000 1.375 88 H HN 0.244 nan 8.280 nan 0.000 0.509 89 T N -0.209 114.325 114.554 -0.034 0.000 2.720 89 T HA -0.153 4.254 4.350 0.095 0.000 0.268 89 T C 1.621 176.137 174.700 -0.307 0.000 1.037 89 T CA 1.740 63.738 62.100 -0.169 0.000 1.144 89 T CB -0.387 68.377 68.868 -0.174 0.000 0.864 89 T HN 0.308 nan 8.240 nan 0.000 0.444 90 F N -0.936 118.866 119.950 -0.248 0.000 2.179 90 F HA 0.130 4.716 4.527 0.098 0.000 0.292 90 F C 2.110 177.677 175.800 -0.389 0.000 1.089 90 F CA 0.628 58.369 58.000 -0.431 0.000 1.295 90 F CB -0.227 38.311 39.000 -0.771 0.000 1.041 90 F HN 0.145 nan 8.300 nan 0.000 0.487 91 Y N -0.548 119.758 120.300 0.011 0.000 2.347 91 Y HA -0.022 4.585 4.550 0.095 0.000 0.294 91 Y C 1.880 177.723 175.900 -0.095 0.000 1.117 91 Y CA 0.487 58.549 58.100 -0.064 0.000 1.184 91 Y CB -0.213 38.131 38.460 -0.195 0.000 1.047 91 Y HN -0.051 nan 8.280 nan 0.000 0.546 92 N N -0.577 118.084 118.700 -0.064 0.000 2.319 92 N HA -0.089 4.709 4.740 0.095 0.000 0.189 92 N C 1.663 176.985 175.510 -0.313 0.000 1.042 92 N CA 1.068 53.971 53.050 -0.245 0.000 0.879 92 N CB -0.091 38.095 38.487 -0.501 0.000 1.052 92 N HN 0.066 nan 8.380 nan 0.000 0.446 93 E N 0.393 120.312 120.200 -0.469 0.000 2.006 93 E HA -0.049 4.358 4.350 0.095 0.000 0.192 93 E C 1.637 178.164 176.600 -0.122 0.000 0.993 93 E CA 0.865 57.076 56.400 -0.315 0.000 0.808 93 E CB -0.403 29.089 29.700 -0.346 0.000 0.764 93 E HN 0.148 nan 8.360 nan 0.000 0.449 94 L N 0.614 121.778 121.223 -0.098 0.000 2.395 94 L HA 0.047 4.444 4.340 0.095 0.000 0.218 94 L C 0.344 177.268 176.870 0.089 0.000 1.130 94 L CA 0.563 55.388 54.840 -0.025 0.000 0.826 94 L CB -0.414 41.545 42.059 -0.167 0.000 0.941 94 L HN 0.085 nan 8.230 nan 0.000 0.451 95 R N -0.052 120.472 120.500 0.040 0.000 3.188 95 R HA -0.138 4.259 4.340 0.095 0.000 0.247 95 R C -0.434 175.940 176.300 0.123 0.000 0.918 95 R CA 0.881 57.030 56.100 0.082 0.000 0.629 95 R CB -2.572 27.774 30.300 0.077 0.000 1.087 95 R HN 0.255 nan 8.270 nan 0.000 0.462 96 V N -3.800 116.165 119.914 0.085 0.000 3.074 96 V HA 0.950 5.127 4.120 0.095 0.000 0.314 96 V C 0.124 176.235 176.094 0.028 0.000 1.117 96 V CA -0.776 61.597 62.300 0.122 0.000 1.014 96 V CB 2.590 34.439 31.823 0.044 0.000 1.057 96 V HN 0.314 nan 8.190 nan 0.000 0.438 97 A N 2.829 125.712 122.820 0.104 0.000 2.276 97 A HA 0.768 5.145 4.320 0.095 0.000 0.300 97 A C -1.324 176.177 177.584 -0.138 0.000 1.235 97 A CA -1.531 50.499 52.037 -0.012 0.000 0.867 97 A CB 0.621 19.651 19.000 0.050 0.000 1.137 97 A HN 0.820 nan 8.150 nan 0.000 0.527 98 P HA -0.163 nan 4.420 nan 0.000 0.221 98 P C 0.812 177.908 177.300 -0.340 0.000 1.150 98 P CA 1.074 63.780 63.100 -0.655 0.000 0.800 98 P CB 0.186 31.090 31.700 -1.327 0.000 0.787 99 E N 0.526 120.604 120.200 -0.203 0.000 2.515 99 E HA -0.129 4.278 4.350 0.095 0.000 0.201 99 E C 0.970 177.464 176.600 -0.177 0.000 1.071 99 E CA 0.709 57.022 56.400 -0.145 0.000 0.880 99 E CB -0.549 29.110 29.700 -0.068 0.000 0.828 99 E HN 0.393 nan 8.360 nan 0.000 0.540 100 E N -0.150 119.896 120.200 -0.257 0.000 2.511 100 E HA 0.101 4.508 4.350 0.095 0.000 0.209 100 E C -0.307 175.889 176.600 -0.674 0.000 0.986 100 E CA -0.008 56.129 56.400 -0.439 0.000 0.974 100 E CB 0.446 29.841 29.700 -0.508 0.000 1.030 100 E HN 0.299 nan 8.360 nan 0.000 0.490 101 H N -0.137 118.828 119.070 -0.175 0.000 2.759 101 H HA 0.273 4.887 4.556 0.096 0.000 0.354 101 H C -2.686 172.463 175.328 -0.299 0.000 1.074 101 H CA -2.455 53.483 56.048 -0.185 0.000 1.226 101 H CB 1.522 31.219 29.762 -0.109 0.000 1.648 101 H HN -0.111 nan 8.280 nan 0.000 0.529 102 P HA 0.014 nan 4.420 nan 0.000 0.265 102 P C -0.312 176.707 177.300 -0.468 0.000 1.193 102 P CA 0.344 63.034 63.100 -0.683 0.000 0.765 102 P CB 0.551 31.393 31.700 -1.430 0.000 0.823 103 T N 3.983 118.340 114.554 -0.327 0.000 2.812 103 T HA 0.497 4.904 4.350 0.095 0.000 0.282 103 T C -0.480 174.336 174.700 0.194 0.000 0.990 103 T CA -0.469 61.595 62.100 -0.060 0.000 0.960 103 T CB 0.551 69.367 68.868 -0.087 0.000 0.948 103 T HN 0.231 nan 8.240 nan 0.000 0.438 104 L N 5.145 126.559 121.223 0.317 0.000 2.296 104 L HA 0.706 5.103 4.340 0.095 0.000 0.286 104 L C -1.420 175.543 176.870 0.154 0.000 1.023 104 L CA -0.685 54.384 54.840 0.382 0.000 0.812 104 L CB 0.500 42.797 42.059 0.397 0.000 1.223 104 L HN 0.572 nan 8.230 nan 0.000 0.421 105 L N 3.747 125.042 121.223 0.121 0.000 2.333 105 L HA 0.675 5.072 4.340 0.095 0.000 0.269 105 L C 0.268 177.188 176.870 0.084 0.000 1.010 105 L CA -0.691 54.196 54.840 0.077 0.000 0.818 105 L CB 2.131 44.207 42.059 0.029 0.000 1.306 105 L HN 0.650 nan 8.230 nan 0.000 0.430 106 T N -1.593 113.013 114.554 0.087 0.000 2.948 106 T HA 0.709 5.116 4.350 0.095 0.000 0.285 106 T C -0.581 174.164 174.700 0.074 0.000 1.019 106 T CA -0.653 61.484 62.100 0.061 0.000 1.013 106 T CB 2.081 70.975 68.868 0.043 0.000 1.117 106 T HN 0.808 nan 8.240 nan 0.000 0.533 107 E N 0.103 120.328 120.200 0.043 0.000 2.446 107 E HA 0.652 5.059 4.350 0.095 0.000 0.276 107 E C -1.112 175.490 176.600 0.005 0.000 0.969 107 E CA -1.676 54.753 56.400 0.049 0.000 0.800 107 E CB 1.544 31.280 29.700 0.061 0.000 1.341 107 E HN 0.856 nan 8.360 nan 0.000 0.460 108 A N 1.431 124.255 122.820 0.005 0.000 2.354 108 A HA 0.504 4.881 4.320 0.095 0.000 0.269 108 A C -2.308 175.197 177.584 -0.132 0.000 1.109 108 A CA -1.465 50.539 52.037 -0.054 0.000 0.800 108 A CB -0.236 18.783 19.000 0.031 0.000 1.045 108 A HN 0.442 nan 8.150 nan 0.000 0.489 109 P HA 0.138 nan 4.420 nan 0.000 0.265 109 P C 0.282 177.467 177.300 -0.193 0.000 1.187 109 P CA 0.406 63.311 63.100 -0.324 0.000 0.766 109 P CB 0.161 31.495 31.700 -0.609 0.000 0.820 110 L N -1.859 119.321 121.223 -0.072 0.000 4.232 110 L HA -0.279 4.118 4.340 0.095 0.000 0.415 110 L C 0.535 177.426 176.870 0.035 0.000 1.168 110 L CA -0.052 54.789 54.840 0.001 0.000 0.966 110 L CB -1.799 40.280 42.059 0.033 0.000 2.052 110 L HN 0.517 nan 8.230 nan 0.000 0.887 111 N N 1.843 120.564 118.700 0.035 0.000 2.365 111 N HA 0.145 4.942 4.740 0.095 0.000 0.265 111 N C -1.988 173.579 175.510 0.096 0.000 1.288 111 N CA -0.693 52.405 53.050 0.079 0.000 0.869 111 N CB 0.609 39.149 38.487 0.088 0.000 1.071 111 N HN 0.008 nan 8.380 nan 0.000 0.480 112 P HA -0.009 nan 4.420 nan 0.000 0.267 112 P C 0.534 177.911 177.300 0.128 0.000 1.201 112 P CA -0.017 63.147 63.100 0.105 0.000 0.775 112 P CB 0.602 32.374 31.700 0.119 0.000 0.854 113 K N 1.637 122.096 120.400 0.099 0.000 2.032 113 K HA -0.195 4.182 4.320 0.095 0.000 0.209 113 K C 1.970 178.689 176.600 0.198 0.000 1.048 113 K CA 1.982 58.358 56.287 0.148 0.000 0.927 113 K CB -0.644 31.855 32.500 -0.002 0.000 0.712 113 K HN 0.481 nan 8.250 nan 0.000 0.441 114 A N 1.651 124.553 122.820 0.136 0.000 1.948 114 A HA -0.257 4.120 4.320 0.095 0.000 0.220 114 A C 1.829 179.479 177.584 0.109 0.000 1.177 114 A CA 2.046 54.147 52.037 0.106 0.000 0.636 114 A CB -0.699 18.347 19.000 0.078 0.000 0.815 114 A HN 0.297 nan 8.150 nan 0.000 0.449 115 N N -0.345 118.470 118.700 0.192 0.000 2.025 115 N HA -0.167 4.630 4.740 0.095 0.000 0.194 115 N C 1.831 177.514 175.510 0.289 0.000 1.044 115 N CA 1.889 55.130 53.050 0.318 0.000 0.851 115 N CB -0.308 38.396 38.487 0.362 0.000 1.036 115 N HN 0.556 nan 8.380 nan 0.000 0.422 116 R N 0.574 121.215 120.500 0.234 0.000 2.127 116 R HA -0.093 4.304 4.340 0.095 0.000 0.238 116 R C 1.878 178.249 176.300 0.118 0.000 1.134 116 R CA 1.202 57.413 56.100 0.184 0.000 0.975 116 R CB -0.251 30.152 30.300 0.173 0.000 0.865 116 R HN 0.458 nan 8.270 nan 0.000 0.447 117 E N 0.520 120.779 120.200 0.098 0.000 2.107 117 E HA -0.176 4.231 4.350 0.095 0.000 0.191 117 E C 1.862 178.477 176.600 0.026 0.000 0.982 117 E CA 0.892 57.322 56.400 0.050 0.000 0.809 117 E CB 0.093 29.831 29.700 0.064 0.000 0.756 117 E HN 0.043 nan 8.360 nan 0.000 0.459 118 K N 1.423 121.777 120.400 -0.076 0.000 2.031 118 K HA -0.115 4.262 4.320 0.095 0.000 0.205 118 K C 2.081 178.622 176.600 -0.098 0.000 1.049 118 K CA 1.242 57.359 56.287 -0.284 0.000 0.939 118 K CB -0.308 31.683 32.500 -0.847 0.000 0.717 118 K HN 0.055 nan 8.250 nan 0.000 0.438 119 M N 0.135 119.811 119.600 0.126 0.000 2.089 119 M HA -0.237 4.300 4.480 0.095 0.000 0.257 119 M C 1.452 177.814 176.300 0.103 0.000 1.071 119 M CA 2.362 57.868 55.300 0.345 0.000 1.096 119 M CB -0.508 32.357 32.600 0.442 0.000 1.330 119 M HN 0.182 nan 8.290 nan 0.000 0.403 120 T N 0.069 114.678 114.554 0.092 0.000 2.777 120 T HA -0.225 4.182 4.350 0.095 0.000 0.266 120 T C 1.630 176.403 174.700 0.122 0.000 1.040 120 T CA 1.807 63.971 62.100 0.106 0.000 1.141 120 T CB -0.338 68.641 68.868 0.185 0.000 0.868 120 T HN 0.646 nan 8.240 nan 0.000 0.444 121 Q N 0.610 120.492 119.800 0.137 0.000 2.050 121 Q HA -0.085 4.312 4.340 0.095 0.000 0.202 121 Q C 2.257 178.283 176.000 0.043 0.000 0.980 121 Q CA 1.489 57.366 55.803 0.124 0.000 0.840 121 Q CB -0.427 28.394 28.738 0.138 0.000 0.898 121 Q HN 0.508 nan 8.270 nan 0.000 0.424 122 I N 0.334 120.949 120.570 0.075 0.000 2.118 122 I HA -0.338 3.889 4.170 0.095 0.000 0.241 122 I C 2.474 178.649 176.117 0.096 0.000 1.070 122 I CA 1.252 62.633 61.300 0.135 0.000 1.327 122 I CB -0.296 37.923 38.000 0.365 0.000 1.034 122 I HN 0.414 nan 8.210 nan 0.000 0.405 123 M N -0.556 119.027 119.600 -0.027 0.000 2.106 123 M HA -0.231 4.306 4.480 0.095 0.000 0.259 123 M C 2.355 178.488 176.300 -0.279 0.000 1.068 123 M CA 2.101 57.295 55.300 -0.175 0.000 1.100 123 M CB -1.038 31.278 32.600 -0.473 0.000 1.351 123 M HN 0.173 nan 8.290 nan 0.000 0.404 124 F N 0.160 119.953 119.950 -0.262 0.000 2.270 124 F HA -0.037 4.548 4.527 0.096 0.000 0.295 124 F C 2.403 178.053 175.800 -0.251 0.000 1.087 124 F CA 0.979 58.740 58.000 -0.399 0.000 1.365 124 F CB -0.303 38.079 39.000 -1.030 0.000 1.056 124 F HN 0.225 nan 8.300 nan 0.000 0.506 125 E N -1.090 119.100 120.200 -0.017 0.000 2.166 125 E HA -0.035 4.372 4.350 0.095 0.000 0.192 125 E C 1.976 178.560 176.600 -0.026 0.000 0.967 125 E CA 1.202 57.611 56.400 0.015 0.000 0.840 125 E CB -0.056 29.678 29.700 0.057 0.000 0.795 125 E HN 0.204 nan 8.360 nan 0.000 0.470 126 T N 0.395 114.894 114.554 -0.091 0.000 2.770 126 T HA -0.008 4.399 4.350 0.095 0.000 0.258 126 T C 1.218 175.740 174.700 -0.297 0.000 1.039 126 T CA 0.861 62.803 62.100 -0.263 0.000 1.143 126 T CB -0.148 68.428 68.868 -0.487 0.000 0.866 126 T HN 0.067 nan 8.240 nan 0.000 0.428 127 F N 1.248 121.212 119.950 0.023 0.000 2.765 127 F HA 0.282 4.866 4.527 0.095 0.000 0.302 127 F C 0.614 176.329 175.800 -0.142 0.000 1.111 127 F CA -0.659 57.308 58.000 -0.055 0.000 1.359 127 F CB -0.750 38.172 39.000 -0.130 0.000 1.097 127 F HN 0.034 nan 8.300 nan 0.000 0.577 128 N N 0.467 119.185 118.700 0.031 0.000 2.701 128 N HA -0.192 4.605 4.740 0.095 0.000 0.257 128 N C -0.164 175.308 175.510 -0.063 0.000 0.969 128 N CA 0.631 53.685 53.050 0.007 0.000 0.786 128 N CB -1.501 37.000 38.487 0.023 0.000 0.917 128 N HN 0.235 nan 8.380 nan 0.000 0.541 129 V N -2.164 117.638 119.914 -0.187 0.000 2.901 129 V HA 0.146 4.323 4.120 0.095 0.000 0.307 129 V C -0.650 175.359 176.094 -0.142 0.000 1.084 129 V CA -0.715 61.419 62.300 -0.276 0.000 1.184 129 V CB 0.967 32.523 31.823 -0.446 0.000 0.941 129 V HN 0.079 nan 8.190 nan 0.000 0.493 130 P HA 0.237 nan 4.420 nan 0.000 0.227 130 P C 0.274 177.607 177.300 0.054 0.000 1.161 130 P CA 1.493 64.577 63.100 -0.027 0.000 0.788 130 P CB 0.375 32.010 31.700 -0.109 0.000 0.822 131 A N -0.384 122.387 122.820 -0.082 0.000 2.594 131 A HA 0.696 5.073 4.320 0.095 0.000 0.296 131 A C -0.832 176.653 177.584 -0.165 0.000 1.056 131 A CA -0.646 51.378 52.037 -0.022 0.000 0.693 131 A CB 0.828 19.721 19.000 -0.178 0.000 1.278 131 A HN 0.107 nan 8.150 nan 0.000 0.408 132 M N 0.431 120.090 119.600 0.098 0.000 2.755 132 M HA 0.919 5.456 4.480 0.095 0.000 0.273 132 M C -1.558 175.097 176.300 0.591 0.000 1.278 132 M CA -0.716 54.678 55.300 0.158 0.000 0.819 132 M CB 2.017 34.490 32.600 -0.212 0.000 1.694 132 M HN 1.015 nan 8.290 nan 0.000 0.460 133 Y N 0.022 120.574 120.300 0.419 0.000 2.552 133 Y HA 0.716 5.322 4.550 0.095 0.000 0.337 133 Y C -2.092 173.924 175.900 0.194 0.000 1.094 133 Y CA -0.822 57.469 58.100 0.319 0.000 1.028 133 Y CB 2.269 40.916 38.460 0.312 0.000 1.321 133 Y HN 0.646 nan 8.280 nan 0.000 0.456 134 V N 4.929 124.476 119.914 -0.612 0.000 2.378 134 V HA 0.860 5.037 4.120 0.095 0.000 0.288 134 V C -0.408 175.492 176.094 -0.324 0.000 1.016 134 V CA -0.350 61.772 62.300 -0.298 0.000 0.840 134 V CB 0.980 32.704 31.823 -0.164 0.000 0.994 134 V HN 0.850 nan 8.190 nan 0.000 0.431 135 A N 5.401 128.199 122.820 -0.036 0.000 2.356 135 A HA 0.913 5.290 4.320 0.095 0.000 0.323 135 A C -0.659 176.923 177.584 -0.003 0.000 1.119 135 A CA -0.752 51.316 52.037 0.052 0.000 0.790 135 A CB 1.056 20.156 19.000 0.166 0.000 1.273 135 A HN 0.754 nan 8.150 nan 0.000 0.452 136 I N 1.578 122.132 120.570 -0.027 0.000 2.395 136 I HA 0.086 4.313 4.170 0.095 0.000 0.289 136 I C 1.379 177.443 176.117 -0.090 0.000 1.023 136 I CA -0.064 61.200 61.300 -0.059 0.000 1.350 136 I CB 1.283 39.242 38.000 -0.068 0.000 1.409 136 I HN 0.909 nan 8.210 nan 0.000 0.507 137 Q N 4.382 124.140 119.800 -0.071 0.000 2.045 137 Q HA -0.271 4.126 4.340 0.095 0.000 0.206 137 Q C 2.243 178.191 176.000 -0.087 0.000 0.991 137 Q CA 2.472 58.240 55.803 -0.059 0.000 0.851 137 Q CB -0.201 28.519 28.738 -0.030 0.000 0.911 137 Q HN 0.910 nan 8.270 nan 0.000 0.418 138 A N 0.025 122.788 122.820 -0.096 0.000 1.972 138 A HA -0.137 4.240 4.320 0.095 0.000 0.219 138 A C 2.313 179.801 177.584 -0.159 0.000 1.169 138 A CA 1.310 53.289 52.037 -0.097 0.000 0.635 138 A CB -0.646 18.308 19.000 -0.078 0.000 0.810 138 A HN 0.239 nan 8.150 nan 0.000 0.446 139 V N 0.175 119.954 119.914 -0.225 0.000 2.392 139 V HA -0.281 3.896 4.120 0.095 0.000 0.249 139 V C 2.519 178.209 176.094 -0.674 0.000 1.059 139 V CA 2.043 64.089 62.300 -0.424 0.000 1.051 139 V CB -0.773 30.795 31.823 -0.425 0.000 0.658 139 V HN 0.591 nan 8.190 nan 0.000 0.455 140 L N -0.602 120.358 121.223 -0.437 0.000 2.072 140 L HA -0.099 4.298 4.340 0.095 0.000 0.205 140 L C 2.634 179.424 176.870 -0.134 0.000 1.079 140 L CA 1.378 56.026 54.840 -0.320 0.000 0.752 140 L CB -0.774 41.187 42.059 -0.164 0.000 0.906 140 L HN 0.239 nan 8.230 nan 0.000 0.436 141 S N 0.382 116.025 115.700 -0.096 0.000 2.392 141 S HA -0.225 4.302 4.470 0.095 0.000 0.232 141 S C 1.881 176.476 174.600 -0.008 0.000 1.041 141 S CA 1.663 59.847 58.200 -0.026 0.000 1.026 141 S CB -0.365 62.823 63.200 -0.020 0.000 0.845 141 S HN 0.255 nan 8.310 nan 0.000 0.465 142 L N 0.463 121.652 121.223 -0.057 0.000 2.072 142 L HA 0.025 4.422 4.340 0.095 0.000 0.205 142 L C 1.882 178.845 176.870 0.155 0.000 1.079 142 L CA 1.578 56.430 54.840 0.020 0.000 0.752 142 L CB -0.671 41.379 42.059 -0.014 0.000 0.906 142 L HN 0.411 nan 8.230 nan 0.000 0.436 143 Y N -0.669 119.600 120.300 -0.052 0.000 2.165 143 Y HA -0.323 4.285 4.550 0.097 0.000 0.286 143 Y C 2.533 178.401 175.900 -0.054 0.000 1.155 143 Y CA 0.374 58.432 58.100 -0.070 0.000 1.164 143 Y CB -0.448 37.951 38.460 -0.101 0.000 0.978 143 Y HN 0.375 nan 8.280 nan 0.000 0.513 144 A N 0.021 122.927 122.820 0.143 0.000 2.032 144 A HA -0.251 4.127 4.320 0.095 0.000 0.221 144 A C 2.191 179.814 177.584 0.065 0.000 1.165 144 A CA 2.096 54.182 52.037 0.083 0.000 0.645 144 A CB -0.815 18.232 19.000 0.078 0.000 0.807 144 A HN 0.483 nan 8.150 nan 0.000 0.453 145 S N -2.159 113.582 115.700 0.067 0.000 2.556 145 S HA 0.406 4.933 4.470 0.095 0.000 0.216 145 S C 1.203 175.825 174.600 0.036 0.000 0.970 145 S CA 0.997 59.227 58.200 0.050 0.000 0.912 145 S CB -0.288 62.942 63.200 0.049 0.000 0.790 145 S HN 1.985 nan 8.310 nan 0.000 0.504 146 G N 1.009 109.828 108.800 0.031 0.000 2.160 146 G HA2 -0.236 3.781 3.960 0.095 0.000 0.244 146 G HA3 -0.236 3.781 3.960 0.095 0.000 0.244 146 G C -0.088 174.806 174.900 -0.010 0.000 1.022 146 G CA -0.071 45.026 45.100 -0.005 0.000 0.741 146 G HN 0.629 nan 8.290 nan 0.000 0.508 147 R N -1.033 119.480 120.500 0.023 0.000 2.740 147 R HA 0.666 5.063 4.340 0.095 0.000 0.282 147 R C 1.392 177.719 176.300 0.045 0.000 0.969 147 R CA -0.069 56.042 56.100 0.018 0.000 0.918 147 R CB 1.250 31.572 30.300 0.037 0.000 1.175 147 R HN 0.274 nan 8.270 nan 0.000 0.464 148 T N -3.107 111.439 114.554 -0.014 0.000 3.023 148 T HA 0.147 4.554 4.350 0.095 0.000 0.253 148 T C 0.405 175.094 174.700 -0.018 0.000 1.038 148 T CA 0.106 62.209 62.100 0.004 0.000 0.962 148 T CB 0.452 69.251 68.868 -0.114 0.000 1.018 148 T HN 0.375 nan 8.240 nan 0.000 0.521 149 T N 1.132 115.667 114.554 -0.032 0.000 2.848 149 T HA 0.725 5.133 4.350 0.095 0.000 0.285 149 T C -0.188 174.533 174.700 0.035 0.000 0.995 149 T CA -0.282 61.806 62.100 -0.020 0.000 0.970 149 T CB 1.572 70.378 68.868 -0.103 0.000 0.976 149 T HN 0.691 nan 8.240 nan 0.000 0.441 150 G N 1.567 110.402 108.800 0.058 0.000 2.316 150 G HA2 0.457 4.474 3.960 0.095 0.000 0.296 150 G HA3 0.457 4.474 3.960 0.095 0.000 0.296 150 G C -2.139 172.778 174.900 0.029 0.000 1.399 150 G CA -0.830 44.297 45.100 0.045 0.000 0.833 150 G HN 0.872 nan 8.290 nan 0.000 0.565 151 I N 0.623 121.201 120.570 0.013 0.000 2.418 151 I HA 0.695 4.922 4.170 0.095 0.000 0.287 151 I C -0.727 175.391 176.117 0.001 0.000 1.008 151 I CA -1.018 60.277 61.300 -0.008 0.000 1.104 151 I CB 1.649 39.624 38.000 -0.042 0.000 1.264 151 I HN 0.355 nan 8.210 nan 0.000 0.438 152 V N 7.859 127.770 119.914 -0.005 0.000 2.439 152 V HA 0.283 4.460 4.120 0.095 0.000 0.282 152 V C -0.169 175.930 176.094 0.008 0.000 1.039 152 V CA -0.616 61.685 62.300 0.001 0.000 0.913 152 V CB 1.531 33.346 31.823 -0.014 0.000 0.983 152 V HN 0.602 nan 8.190 nan 0.000 0.460 153 L N 5.045 126.279 121.223 0.017 0.000 2.255 153 L HA 0.565 4.962 4.340 0.095 0.000 0.289 153 L C -0.454 176.428 176.870 0.019 0.000 1.046 153 L CA 0.242 55.092 54.840 0.017 0.000 0.816 153 L CB 1.004 43.074 42.059 0.019 0.000 1.197 153 L HN 0.655 nan 8.230 nan 0.000 0.427 154 D N 3.127 123.546 120.400 0.031 0.000 2.303 154 D HA 0.398 5.095 4.640 0.095 0.000 0.236 154 D C -1.345 174.973 176.300 0.030 0.000 1.068 154 D CA 0.013 54.032 54.000 0.031 0.000 0.830 154 D CB 1.666 42.490 40.800 0.040 0.000 1.109 154 D HN 0.443 nan 8.370 nan 0.000 0.496 155 S N 2.665 118.370 115.700 0.009 0.000 2.789 155 S HA 0.678 5.205 4.470 0.095 0.000 0.286 155 S C 0.125 174.718 174.600 -0.010 0.000 1.153 155 S CA -0.429 57.769 58.200 -0.004 0.000 1.084 155 S CB 0.545 63.739 63.200 -0.011 0.000 1.036 155 S HN 0.538 nan 8.310 nan 0.000 0.484 156 G N 2.497 111.290 108.800 -0.011 0.000 3.227 156 G HA2 0.258 4.275 3.960 0.095 0.000 0.171 156 G HA3 0.258 4.275 3.960 0.095 0.000 0.171 156 G C 0.191 175.072 174.900 -0.032 0.000 1.463 156 G CA 0.009 45.093 45.100 -0.026 0.000 1.016 156 G HN 0.613 nan 8.290 nan 0.000 0.594 157 D N -1.887 118.488 120.400 -0.042 0.000 2.338 157 D HA 0.171 4.868 4.640 0.095 0.000 0.208 157 D C 2.071 178.328 176.300 -0.071 0.000 0.997 157 D CA 1.220 55.187 54.000 -0.056 0.000 0.880 157 D CB 0.219 40.981 40.800 -0.063 0.000 0.980 157 D HN 0.360 nan 8.370 nan 0.000 0.509 158 G N -0.529 108.237 108.800 -0.057 0.000 2.747 158 G HA2 0.322 4.339 3.960 0.095 0.000 0.202 158 G HA3 0.322 4.339 3.960 0.095 0.000 0.202 158 G C 0.040 174.987 174.900 0.078 0.000 1.090 158 G CA 0.443 45.517 45.100 -0.043 0.000 0.779 158 G HN 0.185 nan 8.290 nan 0.000 0.535 159 V N -1.428 118.504 119.914 0.030 0.000 3.147 159 V HA 0.723 4.900 4.120 0.095 0.000 0.306 159 V C -0.886 175.160 176.094 -0.080 0.000 1.209 159 V CA -0.886 61.393 62.300 -0.034 0.000 1.023 159 V CB 1.406 33.197 31.823 -0.052 0.000 1.059 159 V HN -0.053 nan 8.190 nan 0.000 0.435 160 T N 1.371 115.810 114.554 -0.192 0.000 2.829 160 T HA 0.747 5.154 4.350 0.095 0.000 0.280 160 T C -0.998 173.524 174.700 -0.297 0.000 0.999 160 T CA -0.249 61.753 62.100 -0.162 0.000 0.983 160 T CB 0.980 69.763 68.868 -0.141 0.000 0.968 160 T HN 0.899 nan 8.240 nan 0.000 0.446 161 H N 1.060 120.102 119.070 -0.047 0.000 2.821 161 H HA 0.480 5.095 4.556 0.099 0.000 0.373 161 H C -0.624 174.674 175.328 -0.050 0.000 1.165 161 H CA -0.783 55.236 56.048 -0.048 0.000 1.154 161 H CB 1.416 31.155 29.762 -0.037 0.000 1.765 161 H HN 0.489 nan 8.280 nan 0.000 0.549 162 N N 0.799 119.553 118.700 0.089 0.000 2.417 162 N HA 0.461 5.258 4.740 0.095 0.000 0.274 162 N C -1.533 173.982 175.510 0.007 0.000 0.987 162 N CA -0.493 52.572 53.050 0.024 0.000 0.912 162 N CB 1.916 40.393 38.487 -0.017 0.000 1.177 162 N HN 0.119 nan 8.380 nan 0.000 0.490 163 V N 3.687 123.593 119.914 -0.013 0.000 2.409 163 V HA 0.464 4.641 4.120 0.095 0.000 0.290 163 V C -2.349 173.722 176.094 -0.037 0.000 1.017 163 V CA -1.719 60.558 62.300 -0.037 0.000 0.841 163 V CB 1.508 33.299 31.823 -0.053 0.000 1.003 163 V HN 0.571 nan 8.190 nan 0.000 0.426 164 P HA 0.583 nan 4.420 nan 0.000 0.285 164 P C -0.870 176.443 177.300 0.020 0.000 1.259 164 P CA -0.276 62.807 63.100 -0.027 0.000 0.794 164 P CB 1.178 32.838 31.700 -0.066 0.000 0.940 165 I N 3.182 123.787 120.570 0.058 0.000 2.533 165 I HA 0.382 4.609 4.170 0.095 0.000 0.290 165 I C -0.941 175.283 176.117 0.179 0.000 1.056 165 I CA -0.785 60.573 61.300 0.097 0.000 1.057 165 I CB 1.967 39.986 38.000 0.033 0.000 1.240 165 I HN 0.293 nan 8.210 nan 0.000 0.423 166 Y N 5.368 125.709 120.300 0.070 0.000 2.326 166 Y HA 0.313 4.919 4.550 0.094 0.000 0.329 166 Y C 0.219 176.167 175.900 0.080 0.000 0.973 166 Y CA -0.451 57.693 58.100 0.074 0.000 1.162 166 Y CB 1.061 39.575 38.460 0.091 0.000 1.147 166 Y HN 0.681 nan 8.280 nan 0.000 0.456 167 E N 3.965 123.940 120.200 -0.375 0.000 2.586 167 E HA -0.282 4.125 4.350 0.095 0.000 0.259 167 E C 1.007 177.417 176.600 -0.317 0.000 1.107 167 E CA 1.089 57.292 56.400 -0.327 0.000 0.754 167 E CB -1.517 28.031 29.700 -0.253 0.000 1.335 167 E HN 1.271 nan 8.360 nan 0.000 0.411 168 G N -0.949 107.733 108.800 -0.197 0.000 2.199 168 G HA2 -0.357 3.660 3.960 0.095 0.000 0.254 168 G HA3 -0.357 3.660 3.960 0.095 0.000 0.254 168 G C -0.095 174.612 174.900 -0.321 0.000 0.982 168 G CA 0.523 45.518 45.100 -0.176 0.000 0.632 168 G HN 0.265 nan 8.290 nan 0.000 0.529 169 Y N 1.348 121.721 120.300 0.122 0.000 2.320 169 Y HA 0.693 5.300 4.550 0.095 0.000 0.334 169 Y C 0.873 176.826 175.900 0.089 0.000 1.055 169 Y CA -0.747 57.418 58.100 0.108 0.000 1.143 169 Y CB 1.143 39.671 38.460 0.113 0.000 1.193 169 Y HN 0.455 nan 8.280 nan 0.000 0.477 170 A N 4.113 127.050 122.820 0.194 0.000 2.483 170 A HA 0.384 4.761 4.320 0.095 0.000 0.238 170 A C -0.372 177.294 177.584 0.138 0.000 1.070 170 A CA -0.350 51.754 52.037 0.111 0.000 0.770 170 A CB -0.046 18.983 19.000 0.049 0.000 1.008 170 A HN 0.852 nan 8.150 nan 0.000 0.497 171 L N 4.263 125.538 121.223 0.086 0.000 2.321 171 L HA 0.271 4.668 4.340 0.095 0.000 0.272 171 L C -1.519 175.371 176.870 0.034 0.000 1.050 171 L CA -1.607 53.295 54.840 0.103 0.000 0.893 171 L CB 1.465 43.561 42.059 0.061 0.000 1.272 171 L HN 0.594 nan 8.230 nan 0.000 0.435 172 P HA -0.183 nan 4.420 nan 0.000 0.220 172 P C 1.303 178.627 177.300 0.041 0.000 1.148 172 P CA 1.259 64.390 63.100 0.051 0.000 0.803 172 P CB -0.140 31.597 31.700 0.062 0.000 0.782 173 H N -0.297 118.766 119.070 -0.013 0.000 2.521 173 H HA 0.211 4.825 4.556 0.096 0.000 0.286 173 H C 1.134 176.447 175.328 -0.025 0.000 1.034 173 H CA 1.345 57.381 56.048 -0.020 0.000 1.278 173 H CB -0.738 29.009 29.762 -0.026 0.000 1.386 173 H HN 0.124 nan 8.280 nan 0.000 0.567 174 A N 1.018 123.473 122.820 -0.609 0.000 2.431 174 A HA 0.309 4.686 4.320 0.095 0.000 0.239 174 A C 0.875 178.323 177.584 -0.227 0.000 1.230 174 A CA -0.530 51.217 52.037 -0.483 0.000 0.928 174 A CB -0.008 18.616 19.000 -0.625 0.000 1.006 174 A HN 0.213 nan 8.150 nan 0.000 0.520 175 I N 2.094 122.576 120.570 -0.145 0.000 2.533 175 I HA 0.084 4.311 4.170 0.095 0.000 0.284 175 I C -0.162 175.944 176.117 -0.019 0.000 1.109 175 I CA 0.366 61.631 61.300 -0.059 0.000 1.412 175 I CB 0.752 38.734 38.000 -0.030 0.000 1.396 175 I HN 0.209 nan 8.210 nan 0.000 0.543 176 M N 6.918 126.519 119.600 0.002 0.000 2.364 176 M HA 0.403 4.940 4.480 0.095 0.000 0.334 176 M C -0.346 175.964 176.300 0.016 0.000 1.107 176 M CA -0.504 54.790 55.300 -0.009 0.000 0.988 176 M CB 1.556 34.128 32.600 -0.046 0.000 1.673 176 M HN 0.472 nan 8.290 nan 0.000 0.441 177 R N 2.874 123.348 120.500 -0.044 0.000 2.288 177 R HA 0.582 4.979 4.340 0.095 0.000 0.326 177 R C -1.664 174.504 176.300 -0.219 0.000 0.959 177 R CA -0.642 55.341 56.100 -0.196 0.000 0.834 177 R CB 0.950 31.159 30.300 -0.153 0.000 1.157 177 R HN 0.631 nan 8.270 nan 0.000 0.470 178 L N 4.380 125.446 121.223 -0.261 0.000 2.262 178 L HA 0.281 4.678 4.340 0.095 0.000 0.288 178 L C 0.095 176.817 176.870 -0.246 0.000 1.035 178 L CA 0.155 54.864 54.840 -0.217 0.000 0.820 178 L CB 1.467 43.414 42.059 -0.186 0.000 1.204 178 L HN 0.724 nan 8.230 nan 0.000 0.424 179 D N 4.412 124.670 120.400 -0.236 0.000 2.395 179 D HA 0.053 4.750 4.640 0.095 0.000 0.250 179 D C -0.329 175.859 176.300 -0.187 0.000 1.203 179 D CA 0.190 54.029 54.000 -0.268 0.000 0.872 179 D CB -0.027 40.559 40.800 -0.357 0.000 0.941 179 D HN 0.490 nan 8.370 nan 0.000 0.504 180 L N -1.810 119.326 121.223 -0.145 0.000 2.341 180 L HA 0.831 5.228 4.340 0.095 0.000 0.267 180 L C -0.845 175.977 176.870 -0.080 0.000 1.009 180 L CA -0.443 54.338 54.840 -0.099 0.000 0.819 180 L CB 2.315 44.302 42.059 -0.119 0.000 1.323 180 L HN -0.175 nan 8.230 nan 0.000 0.425 181 A N 1.804 124.597 122.820 -0.045 0.000 3.281 181 A HA 0.630 5.007 4.320 0.095 0.000 0.302 181 A C 0.776 178.358 177.584 -0.004 0.000 1.115 181 A CA -0.078 51.942 52.037 -0.028 0.000 0.595 181 A CB -0.384 18.602 19.000 -0.024 0.000 1.518 181 A HN 1.136 nan 8.150 nan 0.000 0.674 182 G N -0.225 108.576 108.800 0.001 0.000 2.491 182 G HA2 -0.221 3.797 3.960 0.095 0.000 0.218 182 G HA3 -0.221 3.797 3.960 0.095 0.000 0.218 182 G C 1.461 176.364 174.900 0.004 0.000 1.180 182 G CA 1.642 46.752 45.100 0.016 0.000 0.774 182 G HN 0.823 nan 8.290 nan 0.000 0.562 183 R N 0.392 120.872 120.500 -0.035 0.000 2.096 183 R HA -0.115 4.282 4.340 0.095 0.000 0.240 183 R C 2.186 178.475 176.300 -0.018 0.000 1.139 183 R CA 1.996 58.064 56.100 -0.053 0.000 0.952 183 R CB -0.278 29.942 30.300 -0.133 0.000 0.854 183 R HN 0.325 nan 8.270 nan 0.000 0.436 184 D N 0.060 120.455 120.400 -0.008 0.000 2.219 184 D HA -0.143 4.554 4.640 0.095 0.000 0.205 184 D C 1.764 178.097 176.300 0.054 0.000 0.970 184 D CA 0.755 54.761 54.000 0.011 0.000 0.851 184 D CB 0.054 40.847 40.800 -0.012 0.000 0.943 184 D HN 0.184 nan 8.370 nan 0.000 0.488 185 L N 1.005 122.263 121.223 0.058 0.000 2.109 185 L HA -0.063 4.334 4.340 0.095 0.000 0.207 185 L C 2.510 179.449 176.870 0.115 0.000 1.086 185 L CA 1.388 56.294 54.840 0.109 0.000 0.760 185 L CB -1.232 40.894 42.059 0.111 0.000 0.910 185 L HN -0.035 nan 8.230 nan 0.000 0.437 186 T N -0.640 113.952 114.554 0.063 0.000 2.708 186 T HA -0.179 4.229 4.350 0.095 0.000 0.266 186 T C 1.482 176.201 174.700 0.031 0.000 1.037 186 T CA 1.559 63.673 62.100 0.023 0.000 1.146 186 T CB -0.225 68.640 68.868 -0.004 0.000 0.865 186 T HN 0.263 nan 8.240 nan 0.000 0.435 187 D N 0.041 120.473 120.400 0.054 0.000 2.104 187 D HA -0.100 4.597 4.640 0.095 0.000 0.194 187 D C 1.738 178.106 176.300 0.113 0.000 0.994 187 D CA 1.055 55.095 54.000 0.067 0.000 0.830 187 D CB -0.470 40.368 40.800 0.064 0.000 0.959 187 D HN 0.385 nan 8.370 nan 0.000 0.452 188 Y N 0.975 121.272 120.300 -0.004 0.000 2.181 188 Y HA -0.141 4.409 4.550 -0.001 0.000 0.288 188 Y C 2.109 178.005 175.900 -0.008 0.000 1.146 188 Y CA 0.710 58.810 58.100 0.000 0.000 1.164 188 Y CB -0.562 37.904 38.460 0.009 0.000 0.982 188 Y HN -0.085 nan 8.280 nan 0.000 0.515 189 L N 0.182 121.372 121.223 -0.055 0.000 2.081 189 L HA -0.282 4.115 4.340 0.095 0.000 0.212 189 L C 2.192 178.970 176.870 -0.153 0.000 1.080 189 L CA 1.974 56.715 54.840 -0.167 0.000 0.754 189 L CB -0.798 41.194 42.059 -0.112 0.000 0.893 189 L HN 0.333 nan 8.230 nan 0.000 0.433 190 M N -1.230 118.325 119.600 -0.074 0.000 2.159 190 M HA -0.253 4.284 4.480 0.095 0.000 0.263 190 M C 2.144 178.449 176.300 0.008 0.000 1.063 190 M CA 1.808 57.109 55.300 0.001 0.000 1.110 190 M CB -0.350 32.286 32.600 0.061 0.000 1.374 190 M HN 0.096 nan 8.290 nan 0.000 0.411 191 K N 0.687 121.053 120.400 -0.056 0.000 2.062 191 K HA -0.064 4.313 4.320 0.095 0.000 0.205 191 K C 1.885 178.408 176.600 -0.129 0.000 1.051 191 K CA 1.411 57.660 56.287 -0.063 0.000 0.941 191 K CB -0.364 32.116 32.500 -0.033 0.000 0.719 191 K HN 0.486 nan 8.250 nan 0.000 0.440 192 I N -1.718 118.688 120.570 -0.273 0.000 2.353 192 I HA -0.144 4.083 4.170 0.095 0.000 0.248 192 I C 1.582 177.625 176.117 -0.123 0.000 1.119 192 I CA 0.779 61.921 61.300 -0.264 0.000 1.417 192 I CB -0.299 37.435 38.000 -0.443 0.000 1.078 192 I HN -0.084 nan 8.210 nan 0.000 0.421 193 L N 2.335 123.524 121.223 -0.056 0.000 2.197 193 L HA -0.208 4.189 4.340 0.095 0.000 0.215 193 L C 2.912 179.845 176.870 0.106 0.000 1.095 193 L CA 2.551 57.452 54.840 0.102 0.000 0.764 193 L CB -1.566 40.611 42.059 0.197 0.000 0.897 193 L HN 0.644 nan 8.230 nan 0.000 0.436 194 T N -4.200 110.378 114.554 0.039 0.000 2.962 194 T HA -0.170 4.237 4.350 0.095 0.000 0.270 194 T C 1.601 176.258 174.700 -0.073 0.000 1.088 194 T CA 1.169 63.265 62.100 -0.007 0.000 1.127 194 T CB -0.294 68.569 68.868 -0.008 0.000 0.883 194 T HN 0.465 nan 8.240 nan 0.000 0.493 195 E N 1.024 121.176 120.200 -0.080 0.000 2.118 195 E HA -0.092 4.315 4.350 0.095 0.000 0.195 195 E C 2.329 178.848 176.600 -0.135 0.000 0.992 195 E CA 0.983 57.326 56.400 -0.096 0.000 0.804 195 E CB -0.125 29.521 29.700 -0.091 0.000 0.741 195 E HN 0.527 nan 8.360 nan 0.000 0.458 196 R N -0.845 119.539 120.500 -0.193 0.000 2.317 196 R HA 0.102 4.499 4.340 0.095 0.000 0.208 196 R C 0.932 176.911 176.300 -0.535 0.000 0.914 196 R CA 0.499 56.401 56.100 -0.331 0.000 1.060 196 R CB 0.716 30.809 30.300 -0.345 0.000 1.015 196 R HN 0.265 nan 8.270 nan 0.000 0.498 197 G N -0.106 108.461 108.800 -0.388 0.000 2.157 197 G HA2 -0.287 3.730 3.960 0.095 0.000 0.239 197 G HA3 -0.287 3.730 3.960 0.095 0.000 0.239 197 G C -0.194 174.539 174.900 -0.278 0.000 0.982 197 G CA -0.453 44.462 45.100 -0.307 0.000 0.650 197 G HN 0.326 nan 8.290 nan 0.000 0.527 198 Y N 0.984 121.292 120.300 0.013 0.000 2.309 198 Y HA 0.533 5.136 4.550 0.089 0.000 0.327 198 Y C 0.979 176.853 175.900 -0.044 0.000 1.172 198 Y CA 0.019 58.117 58.100 -0.002 0.000 1.280 198 Y CB 1.645 40.209 38.460 0.173 0.000 1.234 198 Y HN 0.195 nan 8.280 nan 0.000 0.512 199 S N 4.358 120.018 115.700 -0.066 0.000 2.594 199 S HA 0.559 5.086 4.470 0.095 0.000 0.322 199 S C -1.367 173.036 174.600 -0.328 0.000 1.085 199 S CA -0.614 57.521 58.200 -0.107 0.000 1.116 199 S CB -0.439 62.702 63.200 -0.098 0.000 0.979 199 S HN 0.474 nan 8.310 nan 0.000 0.465 200 F N 3.773 123.745 119.950 0.036 0.000 2.444 200 F HA 0.633 5.231 4.527 0.118 0.000 0.342 200 F C 0.692 176.499 175.800 0.012 0.000 1.121 200 F CA -0.513 57.498 58.000 0.018 0.000 0.997 200 F CB 2.128 41.129 39.000 0.002 0.000 1.130 200 F HN 0.434 nan 8.300 nan 0.000 0.454 201 V N 0.214 120.214 119.914 0.143 0.000 3.155 201 V HA -0.005 4.172 4.120 0.095 0.000 0.225 201 V C 0.704 176.843 176.094 0.075 0.000 1.462 201 V CA 0.929 63.279 62.300 0.084 0.000 1.270 201 V CB 0.919 32.763 31.823 0.036 0.000 1.112 201 V HN 0.808 nan 8.190 nan 0.000 0.479 202 T N -2.393 112.205 114.554 0.073 0.000 2.810 202 T HA 0.161 4.568 4.350 0.095 0.000 0.277 202 T C 1.254 175.998 174.700 0.074 0.000 0.973 202 T CA 0.625 62.761 62.100 0.061 0.000 0.949 202 T CB 1.060 69.958 68.868 0.049 0.000 1.075 202 T HN 0.155 nan 8.240 nan 0.000 0.537 203 T N 1.039 115.631 114.554 0.064 0.000 2.684 203 T HA -0.076 4.331 4.350 0.095 0.000 0.267 203 T C 2.402 177.146 174.700 0.073 0.000 1.036 203 T CA 1.572 63.714 62.100 0.069 0.000 1.148 203 T CB -1.013 67.892 68.868 0.061 0.000 0.863 203 T HN 0.773 nan 8.240 nan 0.000 0.436 204 A N 1.635 124.496 122.820 0.069 0.000 1.883 204 A HA -0.189 4.188 4.320 0.095 0.000 0.217 204 A C 2.215 179.863 177.584 0.106 0.000 1.186 204 A CA 1.886 53.967 52.037 0.074 0.000 0.624 204 A CB -0.629 18.409 19.000 0.062 0.000 0.822 204 A HN 0.603 nan 8.150 nan 0.000 0.444 205 E N -1.090 119.193 120.200 0.137 0.000 2.152 205 E HA -0.162 4.245 4.350 0.095 0.000 0.192 205 E C 2.248 178.983 176.600 0.225 0.000 0.983 205 E CA 0.917 57.469 56.400 0.253 0.000 0.818 205 E CB -0.152 29.702 29.700 0.256 0.000 0.758 205 E HN 0.634 nan 8.360 nan 0.000 0.467 206 R N 1.206 121.785 120.500 0.132 0.000 2.105 206 R HA -0.171 4.226 4.340 0.095 0.000 0.239 206 R C 1.807 178.117 176.300 0.017 0.000 1.135 206 R CA 1.268 57.404 56.100 0.059 0.000 0.967 206 R CB 0.101 30.437 30.300 0.060 0.000 0.861 206 R HN 0.035 nan 8.270 nan 0.000 0.442 207 E N 0.596 120.823 120.200 0.044 0.000 2.150 207 E HA -0.165 4.242 4.350 0.095 0.000 0.193 207 E C 2.014 178.618 176.600 0.008 0.000 0.985 207 E CA 1.076 57.494 56.400 0.030 0.000 0.814 207 E CB -0.105 29.626 29.700 0.050 0.000 0.752 207 E HN 0.506 nan 8.360 nan 0.000 0.466 208 I N 0.406 120.989 120.570 0.022 0.000 2.202 208 I HA -0.226 4.001 4.170 0.095 0.000 0.242 208 I C 2.388 178.359 176.117 -0.242 0.000 1.091 208 I CA 0.669 61.963 61.300 -0.010 0.000 1.368 208 I CB -0.276 37.806 38.000 0.135 0.000 1.058 208 I HN -0.076 nan 8.210 nan 0.000 0.410 209 V N 0.943 120.641 119.914 -0.360 0.000 2.332 209 V HA -0.304 3.874 4.120 0.095 0.000 0.248 209 V C 2.639 178.573 176.094 -0.268 0.000 1.055 209 V CA 1.954 63.968 62.300 -0.477 0.000 1.038 209 V CB -0.839 30.714 31.823 -0.450 0.000 0.651 209 V HN 0.430 nan 8.190 nan 0.000 0.450 210 R N 0.054 120.469 120.500 -0.142 0.000 2.105 210 R HA -0.248 4.149 4.340 0.095 0.000 0.239 210 R C 2.064 178.317 176.300 -0.079 0.000 1.135 210 R CA 2.275 58.329 56.100 -0.077 0.000 0.967 210 R CB -0.414 29.867 30.300 -0.032 0.000 0.861 210 R HN 0.590 nan 8.270 nan 0.000 0.442 211 D N -0.068 120.284 120.400 -0.080 0.000 2.144 211 D HA -0.109 4.588 4.640 0.095 0.000 0.199 211 D C 1.845 178.086 176.300 -0.097 0.000 0.984 211 D CA 1.130 55.114 54.000 -0.026 0.000 0.834 211 D CB 0.067 40.919 40.800 0.086 0.000 0.955 211 D HN 0.297 nan 8.370 nan 0.000 0.465 212 I N -0.001 120.360 120.570 -0.350 0.000 2.233 212 I HA -0.184 4.043 4.170 0.095 0.000 0.243 212 I C 2.424 178.426 176.117 -0.193 0.000 1.093 212 I CA 0.711 61.699 61.300 -0.520 0.000 1.380 212 I CB -0.227 37.316 38.000 -0.762 0.000 1.067 212 I HN -0.001 nan 8.210 nan 0.000 0.413 213 K N 1.304 121.622 120.400 -0.138 0.000 2.015 213 K HA -0.278 4.099 4.320 0.095 0.000 0.216 213 K C 1.946 178.562 176.600 0.027 0.000 1.052 213 K CA 2.138 58.425 56.287 -0.001 0.000 0.937 213 K CB -0.098 32.411 32.500 0.016 0.000 0.719 213 K HN 0.310 nan 8.250 nan 0.000 0.446 214 E N -0.401 119.782 120.200 -0.028 0.000 2.204 214 E HA -0.124 4.283 4.350 0.095 0.000 0.194 214 E C 1.823 178.427 176.600 0.005 0.000 0.989 214 E CA 0.825 57.195 56.400 -0.050 0.000 0.824 214 E CB 0.251 29.920 29.700 -0.051 0.000 0.756 214 E HN 0.186 nan 8.360 nan 0.000 0.477 215 K N -0.300 120.130 120.400 0.050 0.000 2.262 215 K HA 0.038 4.416 4.320 0.095 0.000 0.200 215 K C 1.301 177.971 176.600 0.116 0.000 1.049 215 K CA 0.527 56.870 56.287 0.095 0.000 0.979 215 K CB 0.444 33.044 32.500 0.166 0.000 0.773 215 K HN 0.083 nan 8.250 nan 0.000 0.474 216 L N -0.440 120.857 121.223 0.124 0.000 2.840 216 L HA 0.179 4.576 4.340 0.095 0.000 0.249 216 L C 0.502 177.525 176.870 0.255 0.000 1.119 216 L CA 0.045 54.984 54.840 0.166 0.000 0.930 216 L CB -0.196 41.938 42.059 0.125 0.000 1.295 216 L HN -0.086 nan 8.230 nan 0.000 0.534 217 C N 0.655 120.108 119.300 0.256 0.000 2.649 217 C HA 0.451 4.968 4.460 0.095 0.000 0.377 217 C C 0.091 175.395 174.990 0.523 0.000 1.321 217 C CA -0.250 58.971 59.018 0.339 0.000 2.368 217 C CB -0.263 27.690 27.740 0.355 0.000 2.597 217 C HN 0.490 nan 8.230 nan 0.000 0.678 218 Y N -1.961 118.507 120.300 0.280 0.000 2.641 218 Y HA 0.595 5.207 4.550 0.103 0.000 0.333 218 Y C -1.272 174.730 175.900 0.171 0.000 1.174 218 Y CA -1.290 56.961 58.100 0.253 0.000 1.057 218 Y CB 0.256 38.834 38.460 0.197 0.000 1.322 218 Y HN 0.280 nan 8.280 nan 0.000 0.457 219 V N 3.442 123.491 119.914 0.225 0.000 2.408 219 V HA 0.634 4.811 4.120 0.095 0.000 0.267 219 V C 0.681 176.833 176.094 0.098 0.000 1.047 219 V CA -0.059 62.284 62.300 0.072 0.000 0.937 219 V CB 0.390 32.272 31.823 0.098 0.000 0.999 219 V HN 1.003 nan 8.190 nan 0.000 0.472 220 A N 4.591 127.397 122.820 -0.024 0.000 2.462 220 A HA 0.332 4.709 4.320 0.095 0.000 0.243 220 A C 1.010 178.538 177.584 -0.093 0.000 1.076 220 A CA -0.277 51.714 52.037 -0.076 0.000 0.773 220 A CB 0.214 19.027 19.000 -0.312 0.000 1.010 220 A HN 0.835 nan 8.150 nan 0.000 0.493 221 L N 0.612 121.787 121.223 -0.079 0.000 2.093 221 L HA 0.033 4.430 4.340 0.095 0.000 0.208 221 L C 0.334 177.127 176.870 -0.129 0.000 1.085 221 L CA 2.281 57.053 54.840 -0.113 0.000 0.755 221 L CB -0.234 41.780 42.059 -0.076 0.000 0.904 221 L HN 0.788 nan 8.230 nan 0.000 0.435 222 D N -2.100 118.238 120.400 -0.104 0.000 2.386 222 D HA 0.027 4.724 4.640 0.095 0.000 0.247 222 D C 0.551 176.819 176.300 -0.054 0.000 1.336 222 D CA -0.495 53.463 54.000 -0.070 0.000 0.976 222 D CB 0.308 41.063 40.800 -0.075 0.000 1.257 222 D HN 0.012 nan 8.370 nan 0.000 0.570 223 F N 3.407 123.281 119.950 -0.127 0.000 2.095 223 F HA -0.094 4.492 4.527 0.097 0.000 0.298 223 F C 1.736 177.536 175.800 0.000 0.000 1.104 223 F CA 1.564 59.528 58.000 -0.060 0.000 1.232 223 F CB 0.372 39.382 39.000 0.018 0.000 0.987 223 F HN 0.348 nan 8.300 nan 0.000 0.475 224 E N 0.217 120.367 120.200 -0.083 0.000 2.152 224 E HA -0.144 4.264 4.350 0.095 0.000 0.192 224 E C 1.895 178.391 176.600 -0.173 0.000 0.983 224 E CA 0.723 57.026 56.400 -0.161 0.000 0.818 224 E CB -0.489 29.217 29.700 0.010 0.000 0.758 224 E HN 0.447 nan 8.360 nan 0.000 0.467 225 N N 1.093 119.710 118.700 -0.138 0.000 2.142 225 N HA -0.147 4.650 4.740 0.095 0.000 0.186 225 N C 1.783 177.188 175.510 -0.175 0.000 1.023 225 N CA 0.883 53.857 53.050 -0.126 0.000 0.852 225 N CB -0.245 38.186 38.487 -0.093 0.000 0.998 225 N HN 0.138 nan 8.380 nan 0.000 0.424 226 E N 0.445 120.472 120.200 -0.288 0.000 2.085 226 E HA -0.056 4.352 4.350 0.095 0.000 0.194 226 E C 1.811 178.273 176.600 -0.230 0.000 0.994 226 E CA 1.002 57.142 56.400 -0.434 0.000 0.801 226 E CB -0.075 29.056 29.700 -0.949 0.000 0.743 226 E HN 0.180 nan 8.360 nan 0.000 0.453 227 M N -0.373 119.089 119.600 -0.230 0.000 2.202 227 M HA -0.119 4.418 4.480 0.095 0.000 0.262 227 M C 2.189 178.464 176.300 -0.042 0.000 1.063 227 M CA 1.596 56.850 55.300 -0.077 0.000 1.097 227 M CB -0.887 31.542 32.600 -0.286 0.000 1.382 227 M HN 0.242 nan 8.290 nan 0.000 0.413 228 A N -0.653 122.121 122.820 -0.076 0.000 2.021 228 A HA -0.025 4.352 4.320 0.095 0.000 0.216 228 A C 2.230 179.801 177.584 -0.022 0.000 1.163 228 A CA 1.393 53.405 52.037 -0.042 0.000 0.676 228 A CB -0.704 18.268 19.000 -0.047 0.000 0.818 228 A HN 0.430 nan 8.150 nan 0.000 0.453 229 T N 0.585 115.122 114.554 -0.028 0.000 2.737 229 T HA -0.038 4.369 4.350 0.095 0.000 0.265 229 T C 2.269 176.991 174.700 0.037 0.000 1.038 229 T CA 1.528 63.625 62.100 -0.005 0.000 1.144 229 T CB -0.472 68.384 68.868 -0.021 0.000 0.866 229 T HN 0.561 nan 8.240 nan 0.000 0.434 230 A N 1.488 124.358 122.820 0.084 0.000 1.948 230 A HA 0.034 4.411 4.320 0.095 0.000 0.220 230 A C 2.554 180.175 177.584 0.062 0.000 1.177 230 A CA 1.974 54.085 52.037 0.123 0.000 0.636 230 A CB -0.980 18.153 19.000 0.221 0.000 0.815 230 A HN 0.535 nan 8.150 nan 0.000 0.449 231 A N -0.545 122.296 122.820 0.034 0.000 2.067 231 A HA 0.122 4.499 4.320 0.095 0.000 0.217 231 A C 2.170 179.761 177.584 0.011 0.000 1.156 231 A CA 1.798 53.844 52.037 0.015 0.000 0.683 231 A CB -0.380 18.620 19.000 -0.000 0.000 0.808 231 A HN 1.002 nan 8.150 nan 0.000 0.455 232 S N -2.426 113.281 115.700 0.012 0.000 2.603 232 S HA 0.378 4.905 4.470 0.095 0.000 0.232 232 S C 0.404 175.011 174.600 0.013 0.000 1.016 232 S CA 0.377 58.582 58.200 0.008 0.000 0.976 232 S CB 0.007 63.208 63.200 0.002 0.000 0.921 232 S HN 0.335 nan 8.310 nan 0.000 0.516 233 S N 1.061 116.774 115.700 0.022 0.000 2.549 233 S HA 0.554 5.081 4.470 0.095 0.000 0.280 233 S C 0.344 174.966 174.600 0.037 0.000 1.109 233 S CA -0.047 58.168 58.200 0.025 0.000 0.905 233 S CB 1.896 65.110 63.200 0.023 0.000 1.081 233 S HN 0.364 nan 8.310 nan 0.000 0.477 234 S N 2.153 117.874 115.700 0.035 0.000 2.634 234 S HA 0.053 4.581 4.470 0.095 0.000 0.221 234 S C 1.480 176.112 174.600 0.053 0.000 0.952 234 S CA 0.603 58.830 58.200 0.046 0.000 0.930 234 S CB -0.546 62.678 63.200 0.039 0.000 0.780 234 S HN 0.809 nan 8.310 nan 0.000 0.498 235 S N 1.609 117.338 115.700 0.048 0.000 2.447 235 S HA 0.083 4.610 4.470 0.095 0.000 0.233 235 S C 1.503 176.143 174.600 0.066 0.000 1.006 235 S CA 0.505 58.732 58.200 0.045 0.000 0.957 235 S CB -0.760 62.456 63.200 0.027 0.000 0.773 235 S HN 0.599 nan 8.310 nan 0.000 0.507 236 L N 0.965 122.251 121.223 0.105 0.000 2.599 236 L HA 0.247 4.644 4.340 0.095 0.000 0.230 236 L C 0.715 177.688 176.870 0.171 0.000 1.141 236 L CA 0.227 55.168 54.840 0.169 0.000 0.877 236 L CB -0.313 41.916 42.059 0.284 0.000 1.009 236 L HN 0.319 nan 8.230 nan 0.000 0.447 237 E N 1.439 121.711 120.200 0.121 0.000 2.354 237 E HA 0.226 4.633 4.350 0.095 0.000 0.269 237 E C -0.373 176.289 176.600 0.104 0.000 1.036 237 E CA -0.035 56.433 56.400 0.112 0.000 0.876 237 E CB 0.874 30.628 29.700 0.091 0.000 1.009 237 E HN -0.073 nan 8.360 nan 0.000 0.416 238 K N 1.518 121.985 120.400 0.113 0.000 2.468 238 K HA 0.358 4.735 4.320 0.095 0.000 0.252 238 K C -0.829 175.836 176.600 0.110 0.000 0.932 238 K CA -0.645 55.706 56.287 0.107 0.000 0.794 238 K CB 2.185 34.758 32.500 0.122 0.000 1.241 238 K HN 0.318 nan 8.250 nan 0.000 0.428 239 S N 1.288 117.047 115.700 0.099 0.000 2.632 239 S HA 0.483 5.010 4.470 0.095 0.000 0.271 239 S C -0.906 173.783 174.600 0.149 0.000 1.260 239 S CA -0.466 57.795 58.200 0.102 0.000 1.010 239 S CB 0.505 63.745 63.200 0.066 0.000 0.965 239 S HN 0.524 nan 8.310 nan 0.000 0.534 240 Y N 0.787 121.074 120.300 -0.020 0.000 2.470 240 Y HA 0.357 4.977 4.550 0.116 0.000 0.341 240 Y C -0.737 175.143 175.900 -0.033 0.000 1.021 240 Y CA -0.618 57.464 58.100 -0.029 0.000 1.025 240 Y CB 1.264 39.693 38.460 -0.051 0.000 1.266 240 Y HN 0.688 nan 8.280 nan 0.000 0.448 241 E N 6.675 126.593 120.200 -0.471 0.000 2.146 241 E HA 0.369 4.776 4.350 0.095 0.000 0.282 241 E C -1.030 175.384 176.600 -0.310 0.000 0.989 241 E CA -0.469 55.759 56.400 -0.288 0.000 0.799 241 E CB 0.757 30.316 29.700 -0.235 0.000 1.088 241 E HN 0.747 nan 8.360 nan 0.000 0.397 242 L N 5.540 126.771 121.223 0.013 0.000 2.472 242 L HA 0.127 4.524 4.340 0.095 0.000 0.260 242 L C -1.448 175.451 176.870 0.047 0.000 1.209 242 L CA -1.533 53.389 54.840 0.136 0.000 0.817 242 L CB 0.100 42.258 42.059 0.165 0.000 1.106 242 L HN 0.540 nan 8.230 nan 0.000 0.479 243 P HA -0.187 nan 4.420 nan 0.000 0.216 243 P C 0.569 177.883 177.300 0.023 0.000 1.150 243 P CA 1.237 64.362 63.100 0.042 0.000 0.843 243 P CB -0.016 31.722 31.700 0.063 0.000 0.787 244 D N -1.574 118.844 120.400 0.031 0.000 2.323 244 D HA 0.049 4.746 4.640 0.095 0.000 0.239 244 D C 1.331 177.635 176.300 0.008 0.000 1.129 244 D CA 0.512 54.522 54.000 0.017 0.000 0.865 244 D CB -1.142 39.669 40.800 0.018 0.000 0.913 244 D HN 0.225 nan 8.370 nan 0.000 0.517 245 G N 0.244 109.044 108.800 0.000 0.000 2.196 245 G HA2 -0.361 3.657 3.960 0.095 0.000 0.268 245 G HA3 -0.361 3.657 3.960 0.095 0.000 0.268 245 G C 0.174 175.072 174.900 -0.003 0.000 0.975 245 G CA 0.384 45.477 45.100 -0.011 0.000 0.648 245 G HN 0.513 nan 8.290 nan 0.000 0.538 246 Q N -0.409 119.398 119.800 0.010 0.000 2.373 246 Q HA 0.485 4.882 4.340 0.095 0.000 0.255 246 Q C 0.097 176.107 176.000 0.018 0.000 0.980 246 Q CA -0.113 55.701 55.803 0.018 0.000 0.882 246 Q CB 1.704 30.457 28.738 0.025 0.000 1.249 246 Q HN 0.241 nan 8.270 nan 0.000 0.438 247 V N 4.455 124.381 119.914 0.020 0.000 2.384 247 V HA 0.443 4.621 4.120 0.095 0.000 0.287 247 V C 0.113 176.216 176.094 0.014 0.000 1.020 247 V CA -0.628 61.684 62.300 0.020 0.000 0.850 247 V CB 0.635 32.471 31.823 0.021 0.000 0.987 247 V HN 0.643 nan 8.190 nan 0.000 0.436 248 I N 1.483 122.034 120.570 -0.032 0.000 2.947 248 I HA 0.862 5.089 4.170 0.095 0.000 0.314 248 I C -0.321 175.800 176.117 0.007 0.000 1.028 248 I CA -0.368 60.825 61.300 -0.177 0.000 1.077 248 I CB 2.620 40.148 38.000 -0.786 0.000 1.274 248 I HN 0.464 nan 8.210 nan 0.000 0.485 249 T N 4.591 119.226 114.554 0.134 0.000 2.881 249 T HA 0.612 5.019 4.350 0.095 0.000 0.290 249 T C -0.358 174.472 174.700 0.217 0.000 1.000 249 T CA -0.429 61.774 62.100 0.171 0.000 0.978 249 T CB 1.560 70.528 68.868 0.167 0.000 0.997 249 T HN 0.656 nan 8.240 nan 0.000 0.443 250 I N -0.445 120.209 120.570 0.140 0.000 2.957 250 I HA 1.001 5.228 4.170 0.095 0.000 0.310 250 I C 0.266 176.441 176.117 0.096 0.000 1.063 250 I CA -0.844 60.527 61.300 0.118 0.000 1.033 250 I CB 2.071 40.112 38.000 0.068 0.000 1.230 250 I HN 0.697 nan 8.210 nan 0.000 0.447 251 G N 2.147 110.982 108.800 0.058 0.000 2.890 251 G HA2 0.067 4.084 3.960 0.095 0.000 0.199 251 G HA3 0.067 4.084 3.960 0.095 0.000 0.199 251 G C 0.449 175.349 174.900 -0.000 0.000 1.729 251 G CA 0.331 45.475 45.100 0.073 0.000 0.767 251 G HN 0.749 nan 8.290 nan 0.000 0.804 252 N N 1.271 119.900 118.700 -0.117 0.000 2.519 252 N HA -0.026 4.771 4.740 0.095 0.000 0.186 252 N C 1.370 176.435 175.510 -0.742 0.000 1.062 252 N CA 1.596 54.312 53.050 -0.557 0.000 0.910 252 N CB -0.249 38.000 38.487 -0.397 0.000 0.958 252 N HN 0.439 nan 8.380 nan 0.000 0.445 253 E N 0.650 120.645 120.200 -0.341 0.000 2.204 253 E HA -0.071 4.336 4.350 0.095 0.000 0.195 253 E C 1.849 178.294 176.600 -0.258 0.000 0.990 253 E CA 0.863 57.103 56.400 -0.267 0.000 0.821 253 E CB -0.142 29.467 29.700 -0.152 0.000 0.750 253 E HN 0.466 nan 8.360 nan 0.000 0.477 254 R N -0.320 120.052 120.500 -0.214 0.000 2.105 254 R HA -0.139 4.258 4.340 0.095 0.000 0.239 254 R C 1.906 178.093 176.300 -0.190 0.000 1.135 254 R CA 1.789 57.847 56.100 -0.070 0.000 0.967 254 R CB -0.336 30.077 30.300 0.188 0.000 0.861 254 R HN 0.412 nan 8.270 nan 0.000 0.442 255 F N -1.701 118.055 119.950 -0.323 0.000 2.717 255 F HA 0.367 4.954 4.527 0.100 0.000 0.297 255 F C 1.767 177.583 175.800 0.027 0.000 1.113 255 F CA -0.630 57.156 58.000 -0.357 0.000 1.319 255 F CB -0.093 38.502 39.000 -0.675 0.000 1.097 255 F HN -0.334 nan 8.300 nan 0.000 0.595 256 R N 0.592 120.926 120.500 -0.277 0.000 2.091 256 R HA -0.182 4.215 4.340 0.095 0.000 0.238 256 R C 2.461 178.940 176.300 0.298 0.000 1.136 256 R CA 1.835 58.053 56.100 0.195 0.000 0.959 256 R CB -1.169 29.163 30.300 0.054 0.000 0.856 256 R HN 0.620 nan 8.270 nan 0.000 0.437 257 C N 1.564 120.945 119.300 0.135 0.000 2.413 257 C HA -0.017 4.500 4.460 0.095 0.000 0.278 257 C C -0.628 174.410 174.990 0.081 0.000 1.224 257 C CA 0.840 59.995 59.018 0.230 0.000 1.732 257 C CB -1.118 26.666 27.740 0.075 0.000 2.050 257 C HN 0.303 nan 8.230 nan 0.000 0.463 258 P HA 0.050 nan 4.420 nan 0.000 0.236 258 P C 1.150 178.336 177.300 -0.190 0.000 1.177 258 P CA 1.200 64.093 63.100 -0.345 0.000 0.773 258 P CB -0.303 30.853 31.700 -0.906 0.000 0.878 259 E N 0.541 120.671 120.200 -0.117 0.000 2.171 259 E HA -0.172 4.235 4.350 0.095 0.000 0.197 259 E C 1.591 177.896 176.600 -0.491 0.000 0.997 259 E CA 1.770 58.014 56.400 -0.260 0.000 0.810 259 E CB -1.449 27.967 29.700 -0.473 0.000 0.738 259 E HN 0.074 nan 8.360 nan 0.000 0.467 260 T N 0.723 115.011 114.554 -0.443 0.000 2.751 260 T HA -0.211 4.197 4.350 0.095 0.000 0.268 260 T C 1.641 176.121 174.700 -0.367 0.000 1.045 260 T CA 1.550 63.374 62.100 -0.461 0.000 1.142 260 T CB -0.295 68.390 68.868 -0.305 0.000 0.851 260 T HN 0.198 nan 8.240 nan 0.000 0.474 261 L N -0.807 120.224 121.223 -0.320 0.000 2.217 261 L HA 0.057 4.454 4.340 0.095 0.000 0.211 261 L C 1.881 178.409 176.870 -0.569 0.000 1.107 261 L CA 1.051 55.635 54.840 -0.426 0.000 0.783 261 L CB -0.422 41.340 42.059 -0.496 0.000 0.919 261 L HN 0.249 nan 8.230 nan 0.000 0.442 262 F N -0.666 119.123 119.950 -0.269 0.000 2.619 262 F HA 0.082 4.664 4.527 0.092 0.000 0.293 262 F C 0.908 176.565 175.800 -0.239 0.000 1.119 262 F CA 0.180 58.040 58.000 -0.233 0.000 1.445 262 F CB 0.195 38.952 39.000 -0.406 0.000 1.119 262 F HN 0.019 nan 8.300 nan 0.000 0.573 263 Q N 0.203 119.807 119.800 -0.326 0.000 3.244 263 Q HA 0.205 4.602 4.340 0.095 0.000 0.249 263 Q C -2.258 173.515 176.000 -0.378 0.000 0.951 263 Q CA -1.520 54.043 55.803 -0.400 0.000 0.740 263 Q CB 1.283 29.599 28.738 -0.704 0.000 1.334 263 Q HN 0.002 nan 8.270 nan 0.000 0.448 264 P HA -0.180 nan 4.420 nan 0.000 0.228 264 P C 1.247 178.481 177.300 -0.110 0.000 1.151 264 P CA 1.179 64.169 63.100 -0.183 0.000 0.770 264 P CB 0.274 31.886 31.700 -0.146 0.000 0.786 265 S N -1.523 114.146 115.700 -0.052 0.000 2.419 265 S HA -0.197 4.330 4.470 0.095 0.000 0.235 265 S C 1.843 176.507 174.600 0.106 0.000 1.019 265 S CA 0.920 59.138 58.200 0.029 0.000 0.982 265 S CB -1.915 61.323 63.200 0.064 0.000 0.789 265 S HN 0.171 nan 8.310 nan 0.000 0.490 266 F N 2.218 122.047 119.950 -0.202 0.000 2.147 266 F HA -0.115 4.457 4.527 0.075 0.000 0.301 266 F C 1.775 177.363 175.800 -0.354 0.000 1.084 266 F CA 1.105 58.942 58.000 -0.272 0.000 1.268 266 F CB -0.272 38.480 39.000 -0.414 0.000 1.009 266 F HN 0.331 nan 8.300 nan 0.000 0.486 267 I N -2.518 117.947 120.570 -0.175 0.000 3.637 267 I HA 0.512 4.739 4.170 0.095 0.000 0.342 267 I C 0.934 177.002 176.117 -0.082 0.000 1.545 267 I CA 0.144 61.330 61.300 -0.190 0.000 1.126 267 I CB 0.055 37.901 38.000 -0.257 0.000 1.375 267 I HN 0.120 nan 8.210 nan 0.000 0.467 268 G N 1.804 110.578 108.800 -0.043 0.000 2.179 268 G HA2 -0.281 3.736 3.960 0.095 0.000 0.257 268 G HA3 -0.281 3.736 3.960 0.095 0.000 0.257 268 G C 0.003 174.882 174.900 -0.036 0.000 1.010 268 G CA 0.438 45.522 45.100 -0.026 0.000 0.736 268 G HN 0.541 nan 8.290 nan 0.000 0.513 269 M N -0.674 118.895 119.600 -0.052 0.000 2.423 269 M HA 0.587 5.124 4.480 0.095 0.000 0.335 269 M C 1.363 177.633 176.300 -0.051 0.000 1.177 269 M CA 0.328 55.592 55.300 -0.060 0.000 1.038 269 M CB 1.438 33.987 32.600 -0.086 0.000 1.641 269 M HN 0.315 nan 8.290 nan 0.000 0.455 270 E N 1.246 121.417 120.200 -0.049 0.000 2.435 270 E HA 0.074 4.481 4.350 0.095 0.000 0.195 270 E C 0.656 177.225 176.600 -0.051 0.000 1.029 270 E CA 0.267 56.642 56.400 -0.041 0.000 0.865 270 E CB 0.018 29.697 29.700 -0.034 0.000 0.833 270 E HN 0.681 nan 8.360 nan 0.000 0.510 271 S N 0.409 116.067 115.700 -0.069 0.000 2.558 271 S HA 0.429 4.957 4.470 0.095 0.000 0.287 271 S C 0.722 175.274 174.600 -0.080 0.000 1.321 271 S CA 0.136 58.287 58.200 -0.081 0.000 1.048 271 S CB 0.677 63.814 63.200 -0.105 0.000 0.844 271 S HN 0.842 nan 8.310 nan 0.000 0.512 272 A N 2.988 125.758 122.820 -0.084 0.000 2.483 272 A HA 0.516 4.893 4.320 0.095 0.000 0.238 272 A C 0.955 178.469 177.584 -0.117 0.000 1.070 272 A CA 0.058 52.035 52.037 -0.101 0.000 0.770 272 A CB -0.236 18.699 19.000 -0.109 0.000 1.008 272 A HN 0.915 nan 8.150 nan 0.000 0.497 273 G N -0.102 108.637 108.800 -0.103 0.000 2.599 273 G HA2 0.394 4.411 3.960 0.095 0.000 0.264 273 G HA3 0.394 4.411 3.960 0.095 0.000 0.264 273 G C 1.008 175.851 174.900 -0.094 0.000 1.200 273 G CA -0.052 45.016 45.100 -0.053 0.000 0.896 273 G HN 1.221 nan 8.290 nan 0.000 0.536 274 I N -1.427 119.046 120.570 -0.161 0.000 2.567 274 I HA -0.180 4.047 4.170 0.095 0.000 0.257 274 I C 2.178 178.299 176.117 0.007 0.000 1.184 274 I CA 1.599 62.799 61.300 -0.167 0.000 1.451 274 I CB -0.512 37.288 38.000 -0.335 0.000 1.089 274 I HN 0.611 nan 8.210 nan 0.000 0.441 275 H N 1.190 120.250 119.070 -0.017 0.000 2.363 275 H HA 0.000 4.612 4.556 0.093 0.000 0.301 275 H C 1.646 177.040 175.328 0.110 0.000 1.074 275 H CA 1.573 57.705 56.048 0.140 0.000 1.354 275 H CB -0.908 29.012 29.762 0.264 0.000 1.397 275 H HN 0.489 nan 8.280 nan 0.000 0.516 276 E N 0.542 120.399 120.200 -0.572 0.000 2.106 276 E HA -0.102 4.305 4.350 0.095 0.000 0.192 276 E C 2.273 178.829 176.600 -0.073 0.000 0.984 276 E CA 1.885 58.080 56.400 -0.341 0.000 0.806 276 E CB 0.175 29.596 29.700 -0.465 0.000 0.750 276 E HN 0.735 nan 8.360 nan 0.000 0.458 277 T N -2.174 112.326 114.554 -0.090 0.000 2.857 277 T HA -0.079 4.328 4.350 0.095 0.000 0.266 277 T C 2.015 176.699 174.700 -0.027 0.000 1.048 277 T CA 1.365 63.432 62.100 -0.056 0.000 1.139 277 T CB -0.541 68.280 68.868 -0.079 0.000 0.874 277 T HN -0.048 nan 8.240 nan 0.000 0.455 278 T N 1.125 115.681 114.554 0.003 0.000 2.665 278 T HA -0.154 4.253 4.350 0.095 0.000 0.268 278 T C 1.466 176.186 174.700 0.033 0.000 1.035 278 T CA 1.876 63.990 62.100 0.024 0.000 1.151 278 T CB -0.715 68.202 68.868 0.082 0.000 0.862 278 T HN 0.580 nan 8.240 nan 0.000 0.438 279 Y N 2.164 122.453 120.300 -0.019 0.000 2.145 279 Y HA -0.130 4.476 4.550 0.094 0.000 0.286 279 Y C 2.124 178.000 175.900 -0.040 0.000 1.145 279 Y CA 1.426 59.527 58.100 0.001 0.000 1.148 279 Y CB -0.726 37.761 38.460 0.046 0.000 0.981 279 Y HN 0.278 nan 8.280 nan 0.000 0.507 280 N N -0.843 117.816 118.700 -0.068 0.000 2.149 280 N HA -0.233 4.564 4.740 0.095 0.000 0.188 280 N C 2.041 177.428 175.510 -0.205 0.000 1.019 280 N CA 1.205 54.162 53.050 -0.155 0.000 0.857 280 N CB -0.313 38.143 38.487 -0.051 0.000 0.997 280 N HN 0.315 nan 8.380 nan 0.000 0.426 281 S N 0.905 116.504 115.700 -0.168 0.000 2.355 281 S HA -0.009 4.518 4.470 0.095 0.000 0.222 281 S C 1.879 176.345 174.600 -0.224 0.000 1.031 281 S CA 0.671 58.768 58.200 -0.172 0.000 0.993 281 S CB -0.180 62.945 63.200 -0.125 0.000 0.859 281 S HN 0.198 nan 8.310 nan 0.000 0.453 282 I N 1.537 121.945 120.570 -0.272 0.000 2.286 282 I HA -0.156 4.071 4.170 0.095 0.000 0.248 282 I C 2.262 178.189 176.117 -0.318 0.000 1.115 282 I CA 1.016 62.114 61.300 -0.336 0.000 1.392 282 I CB -0.266 37.419 38.000 -0.525 0.000 1.065 282 I HN 0.336 nan 8.210 nan 0.000 0.418 283 M N 0.263 119.626 119.600 -0.395 0.000 2.557 283 M HA -0.094 4.443 4.480 0.095 0.000 0.259 283 M C 1.617 177.805 176.300 -0.186 0.000 1.086 283 M CA 1.390 56.491 55.300 -0.332 0.000 1.096 283 M CB -0.755 31.556 32.600 -0.483 0.000 1.424 283 M HN 0.225 nan 8.290 nan 0.000 0.488 284 K N -1.021 119.275 120.400 -0.174 0.000 2.404 284 K HA 0.137 4.515 4.320 0.095 0.000 0.194 284 K C 0.375 176.949 176.600 -0.043 0.000 1.023 284 K CA -0.006 56.222 56.287 -0.098 0.000 1.094 284 K CB 0.327 32.742 32.500 -0.141 0.000 0.841 284 K HN 0.245 nan 8.250 nan 0.000 0.523 285 C N 1.719 120.962 119.300 -0.094 0.000 2.398 285 C HA 0.163 4.680 4.460 0.095 0.000 0.364 285 C C 0.657 175.624 174.990 -0.038 0.000 1.219 285 C CA -1.136 57.855 59.018 -0.046 0.000 2.312 285 C CB 0.680 28.353 27.740 -0.111 0.000 2.428 285 C HN 0.455 nan 8.230 nan 0.000 0.564 286 D N 1.424 121.804 120.400 -0.034 0.000 2.571 286 D HA -0.068 4.629 4.640 0.095 0.000 0.231 286 D C 1.445 177.702 176.300 -0.071 0.000 1.133 286 D CA 0.119 54.081 54.000 -0.063 0.000 0.862 286 D CB 0.514 41.250 40.800 -0.108 0.000 1.179 286 D HN 0.512 nan 8.370 nan 0.000 0.474 287 I N 1.576 122.119 120.570 -0.045 0.000 2.361 287 I HA -0.226 4.001 4.170 0.095 0.000 0.251 287 I C 0.378 176.485 176.117 -0.018 0.000 1.133 287 I CA 1.621 62.906 61.300 -0.024 0.000 1.413 287 I CB -0.597 37.400 38.000 -0.004 0.000 1.073 287 I HN 0.360 nan 8.210 nan 0.000 0.424 288 D N 1.665 122.043 120.400 -0.036 0.000 2.378 288 D HA -0.008 4.690 4.640 0.095 0.000 0.227 288 D C 1.866 178.147 176.300 -0.033 0.000 1.012 288 D CA 1.128 55.115 54.000 -0.022 0.000 0.905 288 D CB -0.132 40.653 40.800 -0.025 0.000 0.895 288 D HN 0.743 nan 8.370 nan 0.000 0.532 289 I N -3.375 117.144 120.570 -0.086 0.000 4.082 289 I HA 0.270 4.497 4.170 0.095 0.000 0.337 289 I C 1.503 177.619 176.117 -0.001 0.000 1.352 289 I CA -0.403 60.853 61.300 -0.074 0.000 1.097 289 I CB 0.402 38.187 38.000 -0.358 0.000 1.048 289 I HN -0.242 nan 8.210 nan 0.000 0.393 290 R N 1.695 122.194 120.500 -0.001 0.000 2.075 290 R HA -0.022 4.375 4.340 0.095 0.000 0.232 290 R C 2.032 178.406 176.300 0.123 0.000 1.126 290 R CA 1.059 57.154 56.100 -0.008 0.000 0.963 290 R CB -0.333 29.983 30.300 0.026 0.000 0.858 290 R HN 0.337 nan 8.270 nan 0.000 0.435 291 K N 0.693 121.199 120.400 0.176 0.000 2.107 291 K HA -0.225 4.152 4.320 0.095 0.000 0.211 291 K C 1.207 177.910 176.600 0.170 0.000 1.049 291 K CA 2.032 58.434 56.287 0.192 0.000 0.927 291 K CB -0.045 32.532 32.500 0.128 0.000 0.714 291 K HN 0.151 nan 8.250 nan 0.000 0.452 292 D N -0.196 120.287 120.400 0.138 0.000 2.249 292 D HA -0.070 4.627 4.640 0.095 0.000 0.205 292 D C 1.754 178.117 176.300 0.105 0.000 0.962 292 D CA 0.501 54.580 54.000 0.131 0.000 0.860 292 D CB 0.065 40.970 40.800 0.175 0.000 0.955 292 D HN 0.041 nan 8.370 nan 0.000 0.505 293 L N -0.052 121.207 121.223 0.061 0.000 2.044 293 L HA -0.091 4.306 4.340 0.095 0.000 0.205 293 L C 2.029 178.904 176.870 0.009 0.000 1.075 293 L CA 1.293 56.125 54.840 -0.012 0.000 0.747 293 L CB -1.327 40.651 42.059 -0.135 0.000 0.903 293 L HN 0.065 nan 8.230 nan 0.000 0.435 294 Y N -0.141 120.193 120.300 0.057 0.000 2.315 294 Y HA -0.147 4.460 4.550 0.094 0.000 0.288 294 Y C 2.333 178.267 175.900 0.056 0.000 1.154 294 Y CA 0.959 59.095 58.100 0.060 0.000 1.229 294 Y CB -0.702 37.795 38.460 0.061 0.000 0.980 294 Y HN 0.175 nan 8.280 nan 0.000 0.540 295 A N -1.011 121.929 122.820 0.200 0.000 2.275 295 A HA 0.106 4.483 4.320 0.095 0.000 0.212 295 A C 0.722 178.366 177.584 0.100 0.000 1.201 295 A CA 0.200 52.317 52.037 0.134 0.000 0.843 295 A CB -0.091 18.974 19.000 0.109 0.000 0.873 295 A HN 0.305 nan 8.150 nan 0.000 0.492 296 N N 1.187 119.944 118.700 0.094 0.000 2.672 296 N HA 0.066 4.863 4.740 0.095 0.000 0.295 296 N C -1.308 174.239 175.510 0.061 0.000 1.924 296 N CA -0.184 52.907 53.050 0.069 0.000 0.851 296 N CB 0.368 38.889 38.487 0.057 0.000 1.281 296 N HN 0.231 nan 8.380 nan 0.000 0.494 297 N N 1.396 120.141 118.700 0.074 0.000 2.421 297 N HA 0.085 4.882 4.740 0.095 0.000 0.260 297 N C -0.364 175.181 175.510 0.058 0.000 1.173 297 N CA 0.177 53.268 53.050 0.067 0.000 0.960 297 N CB 1.179 39.723 38.487 0.094 0.000 1.273 297 N HN 0.024 nan 8.380 nan 0.000 0.497 298 V N 4.920 124.861 119.914 0.044 0.000 2.432 298 V HA 0.202 4.380 4.120 0.095 0.000 0.271 298 V C 0.802 176.919 176.094 0.038 0.000 1.046 298 V CA -0.123 62.201 62.300 0.040 0.000 0.945 298 V CB 0.927 32.770 31.823 0.032 0.000 0.992 298 V HN 0.488 nan 8.190 nan 0.000 0.471 299 M N 5.077 124.704 119.600 0.044 0.000 2.233 299 M HA 0.493 5.030 4.480 0.095 0.000 0.355 299 M C 0.109 176.426 176.300 0.029 0.000 1.191 299 M CA 0.163 55.488 55.300 0.042 0.000 1.101 299 M CB 1.648 34.283 32.600 0.058 0.000 1.592 299 M HN 0.812 nan 8.290 nan 0.000 0.461 300 S N 1.700 117.411 115.700 0.018 0.000 2.618 300 S HA 0.971 5.498 4.470 0.095 0.000 0.277 300 S C -0.400 174.194 174.600 -0.010 0.000 1.138 300 S CA -0.159 58.044 58.200 0.004 0.000 0.844 300 S CB 2.102 65.305 63.200 0.006 0.000 1.127 300 S HN 1.291 nan 8.310 nan 0.000 0.474 301 G N -0.180 108.598 108.800 -0.037 0.000 2.712 301 G HA2 0.318 4.336 3.960 0.095 0.000 0.686 301 G HA3 0.318 4.336 3.960 0.095 0.000 0.686 301 G C 0.703 175.551 174.900 -0.088 0.000 1.181 301 G CA -0.102 44.963 45.100 -0.058 0.000 0.762 301 G HN 1.797 nan 8.290 nan 0.000 0.641 302 G N -0.506 108.220 108.800 -0.124 0.000 2.450 302 G HA2 0.006 4.023 3.960 0.095 0.000 0.220 302 G HA3 0.006 4.023 3.960 0.095 0.000 0.220 302 G C 1.691 176.504 174.900 -0.145 0.000 1.130 302 G CA 2.292 47.299 45.100 -0.156 0.000 0.760 302 G HN 1.282 nan 8.290 nan 0.000 0.557 303 T N 0.466 114.975 114.554 -0.075 0.000 3.088 303 T HA -0.016 4.391 4.350 0.095 0.000 0.259 303 T C 2.423 177.180 174.700 0.094 0.000 1.122 303 T CA 1.430 63.530 62.100 0.001 0.000 1.095 303 T CB -0.156 68.754 68.868 0.069 0.000 0.930 303 T HN 0.527 nan 8.240 nan 0.000 0.508 304 T N -0.171 114.405 114.554 0.037 0.000 3.252 304 T HA 0.137 4.544 4.350 0.095 0.000 0.250 304 T C 1.566 176.294 174.700 0.048 0.000 1.123 304 T CA 0.005 62.156 62.100 0.084 0.000 1.006 304 T CB -0.398 68.503 68.868 0.055 0.000 0.992 304 T HN 0.054 nan 8.240 nan 0.000 0.547 305 M N 0.319 119.868 119.600 -0.086 0.000 2.541 305 M HA 0.262 4.799 4.480 0.095 0.000 0.252 305 M C -0.265 175.984 176.300 -0.085 0.000 1.125 305 M CA -0.312 54.920 55.300 -0.114 0.000 1.091 305 M CB -0.915 31.570 32.600 -0.191 0.000 1.420 305 M HN 0.324 nan 8.290 nan 0.000 0.486 306 Y N 1.812 122.154 120.300 0.070 0.000 2.811 306 Y HA 0.004 4.581 4.550 0.047 0.000 0.334 306 Y C -1.642 174.329 175.900 0.118 0.000 1.247 306 Y CA -1.500 56.665 58.100 0.108 0.000 1.526 306 Y CB -0.932 37.607 38.460 0.132 0.000 1.284 306 Y HN 0.108 nan 8.280 nan 0.000 0.586 307 P HA 0.046 nan 4.420 nan 0.000 0.267 307 P C 0.874 178.321 177.300 0.245 0.000 1.200 307 P CA 1.405 64.628 63.100 0.205 0.000 0.772 307 P CB 0.629 32.423 31.700 0.157 0.000 0.855 308 G N 2.210 111.106 108.800 0.160 0.000 2.245 308 G HA2 -0.360 3.657 3.960 0.095 0.000 0.264 308 G HA3 -0.360 3.657 3.960 0.095 0.000 0.264 308 G C 0.962 175.940 174.900 0.129 0.000 0.985 308 G CA 0.318 45.500 45.100 0.137 0.000 0.625 308 G HN 0.567 nan 8.290 nan 0.000 0.536 309 I N 0.862 121.544 120.570 0.187 0.000 2.252 309 I HA 0.078 4.305 4.170 0.095 0.000 0.245 309 I C 2.975 179.200 176.117 0.181 0.000 1.102 309 I CA 2.064 63.497 61.300 0.222 0.000 1.385 309 I CB -0.385 37.794 38.000 0.298 0.000 1.064 309 I HN 0.372 nan 8.210 nan 0.000 0.414 310 A N 0.524 123.427 122.820 0.139 0.000 1.859 310 A HA -0.321 4.056 4.320 0.095 0.000 0.217 310 A C 1.967 179.598 177.584 0.079 0.000 1.198 310 A CA 2.390 54.492 52.037 0.107 0.000 0.629 310 A CB -1.068 17.983 19.000 0.085 0.000 0.830 310 A HN 0.458 nan 8.150 nan 0.000 0.446 311 D N -0.986 119.447 120.400 0.054 0.000 2.126 311 D HA -0.207 4.491 4.640 0.095 0.000 0.190 311 D C 2.117 178.409 176.300 -0.013 0.000 1.001 311 D CA 1.857 55.870 54.000 0.021 0.000 0.841 311 D CB -0.247 40.560 40.800 0.013 0.000 0.949 311 D HN 0.412 nan 8.370 nan 0.000 0.446 312 R N -0.121 120.350 120.500 -0.047 0.000 2.081 312 R HA -0.039 4.358 4.340 0.095 0.000 0.235 312 R C 2.235 178.468 176.300 -0.111 0.000 1.131 312 R CA 1.085 57.075 56.100 -0.182 0.000 0.960 312 R CB -0.410 29.642 30.300 -0.413 0.000 0.856 312 R HN 0.121 nan 8.270 nan 0.000 0.436 313 M N 0.372 120.020 119.600 0.081 0.000 2.106 313 M HA -0.215 4.322 4.480 0.095 0.000 0.259 313 M C 2.238 178.610 176.300 0.119 0.000 1.068 313 M CA 2.074 57.487 55.300 0.188 0.000 1.100 313 M CB -0.803 31.933 32.600 0.226 0.000 1.351 313 M HN 0.311 nan 8.290 nan 0.000 0.404 314 Q N 0.749 120.595 119.800 0.076 0.000 2.084 314 Q HA -0.169 4.228 4.340 0.095 0.000 0.202 314 Q C 1.975 177.995 176.000 0.034 0.000 0.978 314 Q CA 1.891 57.731 55.803 0.061 0.000 0.844 314 Q CB -0.291 28.474 28.738 0.044 0.000 0.898 314 Q HN 0.393 nan 8.270 nan 0.000 0.426 315 K N -0.311 120.089 120.400 0.000 0.000 2.062 315 K HA -0.148 4.229 4.320 0.095 0.000 0.205 315 K C 1.599 178.191 176.600 -0.013 0.000 1.051 315 K CA 1.380 57.653 56.287 -0.023 0.000 0.941 315 K CB 0.037 32.502 32.500 -0.059 0.000 0.719 315 K HN 0.273 nan 8.250 nan 0.000 0.440 316 E N 0.975 121.173 120.200 -0.005 0.000 2.107 316 E HA -0.159 4.248 4.350 0.095 0.000 0.191 316 E C 2.122 178.791 176.600 0.115 0.000 0.982 316 E CA 1.251 57.679 56.400 0.047 0.000 0.809 316 E CB -0.248 29.494 29.700 0.070 0.000 0.756 316 E HN 0.576 nan 8.360 nan 0.000 0.459 317 I N -1.121 119.532 120.570 0.139 0.000 3.059 317 I HA -0.007 4.220 4.170 0.095 0.000 0.270 317 I C 1.923 178.078 176.117 0.062 0.000 1.238 317 I CA 0.925 62.321 61.300 0.161 0.000 1.478 317 I CB -0.214 37.956 38.000 0.283 0.000 1.097 317 I HN -0.236 nan 8.210 nan 0.000 0.455 318 T N 1.261 115.828 114.554 0.021 0.000 2.867 318 T HA 0.008 4.415 4.350 0.095 0.000 0.268 318 T C 2.001 176.676 174.700 -0.042 0.000 1.057 318 T CA 1.468 63.548 62.100 -0.032 0.000 1.136 318 T CB -0.315 68.539 68.868 -0.022 0.000 0.874 318 T HN 0.590 nan 8.240 nan 0.000 0.466 319 A N 0.698 123.503 122.820 -0.024 0.000 2.066 319 A HA 0.172 4.550 4.320 0.095 0.000 0.218 319 A C 2.096 179.636 177.584 -0.074 0.000 1.157 319 A CA 0.848 52.861 52.037 -0.040 0.000 0.670 319 A CB -0.455 18.530 19.000 -0.026 0.000 0.804 319 A HN 0.498 nan 8.150 nan 0.000 0.453 320 L N -1.370 119.799 121.223 -0.091 0.000 2.408 320 L HA 0.246 4.643 4.340 0.095 0.000 0.215 320 L C 1.544 178.348 176.870 -0.110 0.000 1.081 320 L CA 0.203 54.910 54.840 -0.222 0.000 0.840 320 L CB -0.392 41.424 42.059 -0.405 0.000 1.002 320 L HN 0.331 nan 8.230 nan 0.000 0.468 321 A N 0.322 123.102 122.820 -0.067 0.000 2.296 321 A HA 0.479 4.856 4.320 0.095 0.000 0.264 321 A C -2.153 175.360 177.584 -0.118 0.000 1.097 321 A CA -1.051 50.889 52.037 -0.162 0.000 0.811 321 A CB -0.488 18.088 19.000 -0.706 0.000 1.072 321 A HN -0.062 nan 8.150 nan 0.000 0.495 322 P HA 0.041 nan 4.420 nan 0.000 0.269 322 P C 0.799 178.048 177.300 -0.086 0.000 1.217 322 P CA 0.605 63.672 63.100 -0.055 0.000 0.783 322 P CB 0.542 32.227 31.700 -0.025 0.000 0.898 323 S N -1.320 114.350 115.700 -0.050 0.000 2.478 323 S HA -0.089 4.438 4.470 0.095 0.000 0.222 323 S C 1.546 176.120 174.600 -0.043 0.000 1.008 323 S CA 1.065 59.236 58.200 -0.048 0.000 0.928 323 S CB -1.388 61.795 63.200 -0.030 0.000 0.781 323 S HN 0.582 nan 8.310 nan 0.000 0.518 324 T N -0.866 113.667 114.554 -0.035 0.000 3.118 324 T HA 0.230 4.637 4.350 0.095 0.000 0.260 324 T C 0.507 175.187 174.700 -0.034 0.000 1.139 324 T CA -0.028 62.057 62.100 -0.025 0.000 1.085 324 T CB -0.588 68.274 68.868 -0.010 0.000 0.934 324 T HN 0.338 nan 8.240 nan 0.000 0.518 325 M N 2.592 122.149 119.600 -0.072 0.000 2.217 325 M HA 0.316 4.853 4.480 0.095 0.000 0.354 325 M C -0.048 176.203 176.300 -0.081 0.000 1.225 325 M CA -0.594 54.648 55.300 -0.097 0.000 1.137 325 M CB 0.765 33.214 32.600 -0.252 0.000 1.576 325 M HN 0.083 nan 8.290 nan 0.000 0.461 326 K N 5.646 126.033 120.400 -0.021 0.000 2.285 326 K HA 0.344 4.721 4.320 0.095 0.000 0.286 326 K C -1.442 175.180 176.600 0.038 0.000 1.072 326 K CA -0.513 55.779 56.287 0.009 0.000 0.913 326 K CB 0.389 32.908 32.500 0.032 0.000 1.067 326 K HN 0.621 nan 8.250 nan 0.000 0.479 327 I N 4.230 124.817 120.570 0.029 0.000 2.377 327 I HA 0.346 4.573 4.170 0.095 0.000 0.293 327 I C -0.249 175.917 176.117 0.081 0.000 0.987 327 I CA -0.561 60.786 61.300 0.079 0.000 1.185 327 I CB 1.053 39.086 38.000 0.055 0.000 1.341 327 I HN 0.647 nan 8.210 nan 0.000 0.455 328 K N 6.480 126.941 120.400 0.102 0.000 2.443 328 K HA 0.599 4.976 4.320 0.095 0.000 0.252 328 K C -1.450 175.203 176.600 0.088 0.000 0.933 328 K CA -0.575 55.761 56.287 0.081 0.000 0.792 328 K CB 1.846 34.387 32.500 0.069 0.000 1.185 328 K HN 0.377 nan 8.250 nan 0.000 0.425 329 I N 5.418 126.035 120.570 0.078 0.000 2.336 329 I HA 0.331 4.558 4.170 0.095 0.000 0.292 329 I C -0.162 175.994 176.117 0.065 0.000 0.991 329 I CA -0.812 60.535 61.300 0.079 0.000 1.227 329 I CB 0.975 39.026 38.000 0.086 0.000 1.366 329 I HN 0.565 nan 8.210 nan 0.000 0.466 330 I N 5.268 125.875 120.570 0.062 0.000 2.378 330 I HA 0.549 4.776 4.170 0.095 0.000 0.291 330 I C 0.224 176.373 176.117 0.053 0.000 0.992 330 I CA -0.022 61.310 61.300 0.053 0.000 1.154 330 I CB 1.845 39.874 38.000 0.049 0.000 1.315 330 I HN 0.718 nan 8.210 nan 0.000 0.448 331 A N 7.412 130.262 122.820 0.050 0.000 2.984 331 A HA 0.685 5.062 4.320 0.095 0.000 0.320 331 A C -2.669 174.942 177.584 0.045 0.000 1.142 331 A CA -1.196 50.871 52.037 0.049 0.000 0.772 331 A CB -0.172 18.862 19.000 0.057 0.000 1.195 331 A HN 0.394 nan 8.150 nan 0.000 0.459 332 P HA 0.209 nan 4.420 nan 0.000 0.269 332 P C -1.810 175.518 177.300 0.047 0.000 1.209 332 P CA -1.038 62.090 63.100 0.047 0.000 0.776 332 P CB 0.692 32.425 31.700 0.055 0.000 0.876 333 P HA -0.167 nan 4.420 nan 0.000 0.221 333 P C 0.742 178.079 177.300 0.061 0.000 1.145 333 P CA 1.462 64.591 63.100 0.047 0.000 0.795 333 P CB -0.001 31.727 31.700 0.048 0.000 0.775 334 E N 0.620 120.870 120.200 0.084 0.000 2.437 334 E HA -0.004 4.403 4.350 0.095 0.000 0.195 334 E C 1.371 178.043 176.600 0.120 0.000 1.029 334 E CA -0.226 56.261 56.400 0.144 0.000 0.948 334 E CB -0.427 29.372 29.700 0.165 0.000 1.082 334 E HN 0.348 nan 8.360 nan 0.000 0.456 335 R N 1.031 121.557 120.500 0.043 0.000 2.285 335 R HA 0.025 4.422 4.340 0.095 0.000 0.213 335 R C 1.426 177.680 176.300 -0.077 0.000 1.068 335 R CA 0.596 56.702 56.100 0.010 0.000 1.004 335 R CB -0.364 29.941 30.300 0.008 0.000 0.873 335 R HN -0.075 nan 8.270 nan 0.000 0.467 336 K N -0.125 120.150 120.400 -0.208 0.000 2.442 336 K HA -0.099 4.278 4.320 0.095 0.000 0.198 336 K C 0.141 176.383 176.600 -0.598 0.000 1.044 336 K CA 1.096 57.093 56.287 -0.482 0.000 0.948 336 K CB 0.114 32.125 32.500 -0.815 0.000 0.762 336 K HN 0.329 nan 8.250 nan 0.000 0.472 337 Y N -2.220 118.107 120.300 0.045 0.000 2.563 337 Y HA 0.204 4.815 4.550 0.102 0.000 0.250 337 Y C 1.664 177.651 175.900 0.146 0.000 1.126 337 Y CA -0.465 57.688 58.100 0.089 0.000 1.231 337 Y CB 0.307 38.801 38.460 0.057 0.000 1.288 337 Y HN -0.111 nan 8.280 nan 0.000 0.537 338 S N 0.268 116.082 115.700 0.190 0.000 2.389 338 S HA -0.232 4.295 4.470 0.095 0.000 0.231 338 S C 2.137 176.820 174.600 0.137 0.000 1.052 338 S CA 2.021 60.306 58.200 0.143 0.000 1.053 338 S CB -0.605 62.638 63.200 0.073 0.000 0.886 338 S HN 0.274 nan 8.310 nan 0.000 0.456 339 V N -0.221 119.771 119.914 0.129 0.000 2.261 339 V HA -0.184 3.993 4.120 0.095 0.000 0.246 339 V C 1.845 178.008 176.094 0.115 0.000 1.047 339 V CA 1.910 64.261 62.300 0.085 0.000 1.015 339 V CB -0.743 31.119 31.823 0.064 0.000 0.642 339 V HN 0.726 nan 8.190 nan 0.000 0.446 340 W N 0.399 121.735 121.300 0.059 0.000 2.363 340 W HA -0.158 4.558 4.660 0.094 0.000 0.296 340 W C 2.176 178.722 176.519 0.044 0.000 1.212 340 W CA 1.663 59.041 57.345 0.054 0.000 1.260 340 W CB -0.107 29.402 29.460 0.082 0.000 1.131 340 W HN 0.184 nan 8.180 nan 0.000 0.530 341 I N 0.283 121.045 120.570 0.321 0.000 2.353 341 I HA -0.154 4.073 4.170 0.095 0.000 0.248 341 I C 2.670 178.765 176.117 -0.036 0.000 1.119 341 I CA 1.367 62.789 61.300 0.203 0.000 1.417 341 I CB -1.235 36.935 38.000 0.283 0.000 1.078 341 I HN 0.145 nan 8.210 nan 0.000 0.421 342 G N 0.721 109.512 108.800 -0.015 0.000 2.440 342 G HA2 -0.218 3.799 3.960 0.095 0.000 0.218 342 G HA3 -0.218 3.799 3.960 0.095 0.000 0.218 342 G C 1.715 176.527 174.900 -0.147 0.000 1.154 342 G CA 0.907 45.987 45.100 -0.033 0.000 0.767 342 G HN 0.490 nan 8.290 nan 0.000 0.552 343 G N 0.268 108.913 108.800 -0.258 0.000 2.421 343 G HA2 -0.199 3.818 3.960 0.095 0.000 0.216 343 G HA3 -0.199 3.818 3.960 0.095 0.000 0.216 343 G C 2.091 176.703 174.900 -0.479 0.000 1.171 343 G CA 1.591 46.471 45.100 -0.367 0.000 0.775 343 G HN 0.501 nan 8.290 nan 0.000 0.543 344 S N 0.221 115.507 115.700 -0.689 0.000 2.359 344 S HA -0.098 4.429 4.470 0.095 0.000 0.224 344 S C 2.426 176.855 174.600 -0.284 0.000 1.035 344 S CA 1.298 59.151 58.200 -0.579 0.000 1.018 344 S CB -0.296 62.474 63.200 -0.715 0.000 0.876 344 S HN 0.373 nan 8.310 nan 0.000 0.448 345 I N 0.857 121.293 120.570 -0.223 0.000 2.179 345 I HA -0.146 4.081 4.170 0.095 0.000 0.242 345 I C 2.362 178.330 176.117 -0.247 0.000 1.088 345 I CA 0.942 62.145 61.300 -0.161 0.000 1.357 345 I CB -0.389 37.551 38.000 -0.101 0.000 1.051 345 I HN 0.331 nan 8.210 nan 0.000 0.409 346 L N 1.389 122.409 121.223 -0.337 0.000 1.994 346 L HA -0.106 4.291 4.340 0.095 0.000 0.208 346 L C 2.397 178.734 176.870 -0.889 0.000 1.071 346 L CA 2.222 56.717 54.840 -0.575 0.000 0.745 346 L CB -0.814 40.892 42.059 -0.588 0.000 0.892 346 L HN 0.176 nan 8.230 nan 0.000 0.431 347 A N -2.146 120.221 122.820 -0.755 0.000 2.209 347 A HA -0.039 4.338 4.320 0.095 0.000 0.212 347 A C 2.347 179.911 177.584 -0.034 0.000 1.158 347 A CA 1.249 52.972 52.037 -0.523 0.000 0.742 347 A CB -0.613 18.335 19.000 -0.088 0.000 0.790 347 A HN 0.490 nan 8.150 nan 0.000 0.472 348 S N -0.615 115.022 115.700 -0.105 0.000 2.446 348 S HA 0.210 4.737 4.470 0.095 0.000 0.225 348 S C 0.677 175.290 174.600 0.021 0.000 1.016 348 S CA -0.117 58.083 58.200 0.000 0.000 0.943 348 S CB -0.299 62.877 63.200 -0.040 0.000 0.786 348 S HN 0.521 nan 8.310 nan 0.000 0.508 349 L N 2.422 123.627 121.223 -0.031 0.000 2.410 349 L HA 0.113 4.510 4.340 0.095 0.000 0.273 349 L C 1.650 178.565 176.870 0.075 0.000 1.152 349 L CA -0.507 54.332 54.840 -0.002 0.000 0.855 349 L CB 1.019 43.047 42.059 -0.053 0.000 1.129 349 L HN 0.303 nan 8.230 nan 0.000 0.463 350 S N 0.772 116.501 115.700 0.047 0.000 2.368 350 S HA -0.276 4.252 4.470 0.095 0.000 0.226 350 S C 1.845 176.467 174.600 0.036 0.000 1.044 350 S CA 1.926 60.155 58.200 0.049 0.000 1.062 350 S CB -0.931 62.285 63.200 0.027 0.000 0.931 350 S HN 0.882 nan 8.310 nan 0.000 0.440 351 T N -1.013 113.549 114.554 0.014 0.000 2.929 351 T HA -0.053 4.354 4.350 0.095 0.000 0.271 351 T C 1.392 176.076 174.700 -0.028 0.000 1.085 351 T CA 1.100 63.194 62.100 -0.010 0.000 1.125 351 T CB -0.754 68.100 68.868 -0.024 0.000 0.874 351 T HN 0.376 nan 8.240 nan 0.000 0.494 352 F N 2.079 121.925 119.950 -0.172 0.000 2.367 352 F HA 0.120 4.704 4.527 0.096 0.000 0.298 352 F C 2.276 177.874 175.800 -0.337 0.000 1.094 352 F CA 0.461 58.282 58.000 -0.299 0.000 1.409 352 F CB -0.327 38.448 39.000 -0.375 0.000 1.064 352 F HN -0.015 nan 8.300 nan 0.000 0.528 353 Q N 0.882 120.607 119.800 -0.126 0.000 2.376 353 Q HA -0.245 4.152 4.340 0.095 0.000 0.211 353 Q C 1.902 177.841 176.000 -0.103 0.000 0.986 353 Q CA 1.647 57.438 55.803 -0.021 0.000 0.886 353 Q CB -0.850 27.991 28.738 0.172 0.000 0.927 353 Q HN 0.733 nan 8.270 nan 0.000 0.457 354 Q N -2.103 117.558 119.800 -0.233 0.000 2.392 354 Q HA 0.097 4.494 4.340 0.095 0.000 0.203 354 Q C 1.363 177.221 176.000 -0.235 0.000 0.917 354 Q CA 0.081 55.797 55.803 -0.145 0.000 0.939 354 Q CB 0.223 28.904 28.738 -0.093 0.000 1.063 354 Q HN 0.186 nan 8.270 nan 0.000 0.516 355 M N -0.208 119.044 119.600 -0.580 0.000 2.501 355 M HA 0.119 4.656 4.480 0.095 0.000 0.261 355 M C -0.230 175.804 176.300 -0.443 0.000 1.129 355 M CA 0.148 55.069 55.300 -0.633 0.000 1.126 355 M CB -0.320 31.602 32.600 -1.130 0.000 1.359 355 M HN 0.208 nan 8.290 nan 0.000 0.471 356 W N 1.977 123.031 121.300 -0.411 0.000 2.435 356 W HA -0.009 4.707 4.660 0.094 0.000 0.337 356 W C 0.105 176.661 176.519 0.062 0.000 1.300 356 W CA -0.447 56.848 57.345 -0.084 0.000 1.298 356 W CB -0.303 29.124 29.460 -0.055 0.000 1.217 356 W HN 0.050 nan 8.180 nan 0.000 0.565 357 I N 4.489 125.335 120.570 0.460 0.000 2.505 357 I HA 0.024 4.251 4.170 0.095 0.000 0.287 357 I C 1.098 177.466 176.117 0.418 0.000 1.104 357 I CA -0.122 61.399 61.300 0.368 0.000 1.387 357 I CB -0.172 38.059 38.000 0.385 0.000 1.404 357 I HN 0.349 nan 8.210 nan 0.000 0.528 358 T N 2.458 117.170 114.554 0.262 0.000 2.874 358 T HA 0.211 4.618 4.350 0.095 0.000 0.281 358 T C 1.096 175.885 174.700 0.148 0.000 0.994 358 T CA -0.871 61.361 62.100 0.221 0.000 1.015 358 T CB 1.786 70.724 68.868 0.117 0.000 1.028 358 T HN 0.493 nan 8.240 nan 0.000 0.523 359 K N 0.244 120.765 120.400 0.201 0.000 2.113 359 K HA -0.203 4.174 4.320 0.095 0.000 0.208 359 K C 2.239 178.798 176.600 -0.069 0.000 1.047 359 K CA 1.841 58.133 56.287 0.010 0.000 0.928 359 K CB -0.359 32.225 32.500 0.140 0.000 0.716 359 K HN 0.903 nan 8.250 nan 0.000 0.446 360 Q N 0.701 120.495 119.800 -0.010 0.000 2.079 360 Q HA -0.181 4.216 4.340 0.095 0.000 0.200 360 Q C 1.493 177.462 176.000 -0.051 0.000 0.974 360 Q CA 1.574 57.364 55.803 -0.021 0.000 0.840 360 Q CB -0.036 28.701 28.738 -0.001 0.000 0.898 360 Q HN 0.342 nan 8.270 nan 0.000 0.430 361 E N -0.084 120.090 120.200 -0.044 0.000 2.031 361 E HA -0.225 4.182 4.350 0.095 0.000 0.193 361 E C 1.803 178.323 176.600 -0.133 0.000 0.994 361 E CA 1.511 57.876 56.400 -0.058 0.000 0.800 361 E CB -0.406 29.289 29.700 -0.008 0.000 0.752 361 E HN 0.436 nan 8.360 nan 0.000 0.447 362 Y N 2.330 122.407 120.300 -0.372 0.000 2.139 362 Y HA -0.316 4.291 4.550 0.095 0.000 0.282 362 Y C 1.628 177.341 175.900 -0.310 0.000 1.179 362 Y CA 2.053 59.842 58.100 -0.518 0.000 1.161 362 Y CB -0.081 37.612 38.460 -1.279 0.000 0.970 362 Y HN 0.044 nan 8.280 nan 0.000 0.511 363 D N -0.353 119.923 120.400 -0.207 0.000 2.264 363 D HA -0.133 4.564 4.640 0.095 0.000 0.208 363 D C 1.764 177.938 176.300 -0.210 0.000 0.966 363 D CA 1.262 55.150 54.000 -0.187 0.000 0.864 363 D CB -0.100 40.663 40.800 -0.062 0.000 0.933 363 D HN 0.461 nan 8.370 nan 0.000 0.499 364 E N -0.102 119.983 120.200 -0.191 0.000 2.190 364 E HA 0.138 4.545 4.350 0.095 0.000 0.191 364 E C 1.460 177.960 176.600 -0.166 0.000 0.978 364 E CA 0.537 56.853 56.400 -0.141 0.000 0.839 364 E CB 0.260 29.902 29.700 -0.096 0.000 0.787 364 E HN 0.185 nan 8.360 nan 0.000 0.473 365 A N -0.870 121.808 122.820 -0.237 0.000 2.427 365 A HA 0.571 4.948 4.320 0.095 0.000 0.225 365 A C 1.124 178.547 177.584 -0.268 0.000 1.257 365 A CA 0.463 52.380 52.037 -0.200 0.000 0.985 365 A CB -0.046 18.872 19.000 -0.138 0.000 1.136 365 A HN 0.248 nan 8.150 nan 0.000 0.538 366 G N 0.310 108.815 108.800 -0.492 0.000 2.740 366 G HA2 -0.215 3.802 3.960 0.095 0.000 0.250 366 G HA3 -0.215 3.802 3.960 0.095 0.000 0.250 366 G C -1.255 173.424 174.900 -0.368 0.000 1.358 366 G CA -0.015 44.732 45.100 -0.588 0.000 0.897 366 G HN 0.152 nan 8.290 nan 0.000 0.567 367 P HA -0.053 nan 4.420 nan 0.000 0.219 367 P C 2.135 179.403 177.300 -0.053 0.000 1.146 367 P CA 2.116 65.272 63.100 0.092 0.000 0.808 367 P CB -0.236 31.541 31.700 0.128 0.000 0.779 368 S N 0.699 116.357 115.700 -0.069 0.000 2.406 368 S HA -0.305 4.222 4.470 0.095 0.000 0.242 368 S C 1.830 176.337 174.600 -0.156 0.000 1.079 368 S CA 1.799 59.964 58.200 -0.058 0.000 1.133 368 S CB -1.870 61.343 63.200 0.021 0.000 1.005 368 S HN 0.134 nan 8.310 nan 0.000 0.443 369 I N 1.551 122.071 120.570 -0.084 0.000 2.227 369 I HA -0.231 3.996 4.170 0.095 0.000 0.250 369 I C 2.293 178.375 176.117 -0.058 0.000 1.087 369 I CA 1.342 62.617 61.300 -0.042 0.000 1.352 369 I CB -0.386 37.601 38.000 -0.022 0.000 1.043 369 I HN 0.241 nan 8.210 nan 0.000 0.425 370 V N 1.677 121.502 119.914 -0.148 0.000 2.546 370 V HA -0.253 3.924 4.120 0.095 0.000 0.254 370 V C 1.436 177.434 176.094 -0.160 0.000 1.076 370 V CA 1.558 63.763 62.300 -0.158 0.000 1.087 370 V CB -0.891 30.835 31.823 -0.161 0.000 0.674 370 V HN 0.501 nan 8.190 nan 0.000 0.470 371 H N 0.000 119.096 119.070 0.043 0.000 2.539 371 H HA 0.000 4.613 4.556 0.095 0.000 0.296 371 H CA 0.000 56.068 56.048 0.034 0.000 1.023 371 H CB 0.000 29.778 29.762 0.027 0.000 1.292 371 H HN 0.000 nan 8.280 nan 0.000 0.496