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 1q8q_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APGTAQNTSA NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.329 176.300 0.048 0.000 2.045 2 D CA 0.000 54.037 54.000 0.061 0.000 0.868 2 D CB 0.000 40.819 40.800 0.031 0.000 0.688 3 S N 0.349 116.093 115.700 0.072 0.000 2.542 3 S HA 0.830 5.295 4.470 -0.009 0.000 0.293 3 S C -1.110 173.550 174.600 0.100 0.000 1.089 3 S CA -0.768 57.471 58.200 0.065 0.000 0.961 3 S CB 2.913 66.136 63.200 0.037 0.000 1.062 3 S HN 0.143 nan 8.310 nan 0.000 0.483 4 L N 1.387 122.673 121.223 0.106 0.000 2.513 4 L HA 0.837 5.172 4.340 -0.009 0.000 0.261 4 L C -1.195 175.725 176.870 0.084 0.000 0.945 4 L CA 0.262 55.190 54.840 0.148 0.000 0.848 4 L CB 2.038 44.249 42.059 0.254 0.000 1.334 4 L HN 1.238 nan 8.230 nan 0.000 0.407 5 S N 2.592 118.318 115.700 0.043 0.000 2.547 5 S HA 0.925 5.389 4.470 -0.009 0.000 0.270 5 S C -1.133 173.399 174.600 -0.113 0.000 1.150 5 S CA -0.608 57.508 58.200 -0.141 0.000 0.850 5 S CB 1.592 64.696 63.200 -0.159 0.000 1.118 5 S HN 1.151 nan 8.310 nan 0.000 0.461 6 F N -1.501 118.309 119.950 -0.234 0.000 2.668 6 F HA 0.959 5.480 4.527 -0.009 0.000 0.309 6 F C -0.396 175.172 175.800 -0.387 0.000 1.117 6 F CA -0.654 57.117 58.000 -0.382 0.000 0.951 6 F CB 1.170 39.767 39.000 -0.673 0.000 1.323 6 F HN 0.981 nan 8.300 nan 0.000 0.451 7 G N 1.025 109.727 108.800 -0.164 0.000 2.719 7 G HA2 0.613 4.568 3.960 -0.009 0.000 0.298 7 G HA3 0.613 4.568 3.960 -0.009 0.000 0.298 7 G C -2.396 172.362 174.900 -0.237 0.000 1.433 7 G CA -0.696 44.322 45.100 -0.138 0.000 1.034 7 G HN 0.515 nan 8.290 nan 0.000 0.517 8 F N 2.879 122.796 119.950 -0.054 0.000 2.359 8 F HA 0.360 4.882 4.527 -0.008 0.000 0.370 8 F C -1.669 173.976 175.800 -0.258 0.000 1.077 8 F CA -2.144 55.709 58.000 -0.245 0.000 1.136 8 F CB 2.741 41.378 39.000 -0.604 0.000 1.387 8 F HN 0.295 nan 8.300 nan 0.000 0.468 9 P HA -0.051 nan 4.420 nan 0.000 0.218 9 P C 0.284 177.570 177.300 -0.023 0.000 1.149 9 P CA 1.265 64.366 63.100 0.001 0.000 0.817 9 P CB 0.268 31.970 31.700 0.002 0.000 0.785 10 T N -5.145 109.356 114.554 -0.088 0.000 2.754 10 T HA 0.545 4.890 4.350 -0.009 0.000 0.296 10 T C -1.244 173.345 174.700 -0.185 0.000 1.205 10 T CA -0.702 61.368 62.100 -0.050 0.000 1.009 10 T CB 0.880 69.784 68.868 0.061 0.000 1.368 10 T HN -0.307 nan 8.240 nan 0.000 0.509 11 F N 1.429 121.491 119.950 0.187 0.000 2.453 11 F HA 0.478 4.999 4.527 -0.010 0.000 0.358 11 F C -2.577 173.320 175.800 0.162 0.000 1.129 11 F CA -2.131 55.986 58.000 0.194 0.000 1.200 11 F CB 1.190 40.263 39.000 0.121 0.000 1.431 11 F HN 0.292 nan 8.300 nan 0.000 0.503 12 P HA 0.030 nan 4.420 nan 0.000 0.269 12 P C 0.876 178.304 177.300 0.213 0.000 1.215 12 P CA 0.201 63.423 63.100 0.203 0.000 0.780 12 P CB 0.864 32.659 31.700 0.159 0.000 0.898 13 S N 0.202 115.989 115.700 0.145 0.000 2.400 13 S HA -0.161 4.304 4.470 -0.009 0.000 0.232 13 S C 0.734 175.406 174.600 0.119 0.000 1.025 13 S CA 1.096 59.363 58.200 0.113 0.000 0.993 13 S CB -0.997 62.241 63.200 0.062 0.000 0.808 13 S HN 0.602 nan 8.310 nan 0.000 0.478 14 D N 2.126 122.600 120.400 0.124 0.000 2.517 14 D HA 0.216 4.851 4.640 -0.009 0.000 0.220 14 D C -0.271 176.130 176.300 0.169 0.000 1.158 14 D CA -0.296 53.775 54.000 0.120 0.000 0.992 14 D CB 0.050 40.903 40.800 0.087 0.000 1.058 14 D HN 0.154 nan 8.370 nan 0.000 0.516 15 Q N 1.315 121.247 119.800 0.221 0.000 2.222 15 Q HA 0.284 4.619 4.340 -0.009 0.000 0.252 15 Q C 0.671 176.793 176.000 0.202 0.000 0.926 15 Q CA -0.518 55.452 55.803 0.278 0.000 0.899 15 Q CB 2.344 31.324 28.738 0.404 0.000 1.250 15 Q HN 0.315 nan 8.270 nan 0.000 0.441 16 K N 0.652 121.147 120.400 0.158 0.000 2.511 16 K HA 0.192 4.507 4.320 -0.009 0.000 0.206 16 K C 0.211 176.812 176.600 0.003 0.000 1.333 16 K CA 0.190 56.522 56.287 0.076 0.000 0.957 16 K CB 0.769 33.298 32.500 0.048 0.000 1.172 16 K HN 0.396 nan 8.250 nan 0.000 0.547 17 N N 0.978 119.675 118.700 -0.005 0.000 2.273 17 N HA 0.186 4.921 4.740 -0.009 0.000 0.231 17 N C -0.365 174.982 175.510 -0.272 0.000 1.134 17 N CA 0.078 52.995 53.050 -0.223 0.000 0.856 17 N CB 1.116 39.385 38.487 -0.363 0.000 1.068 17 N HN 0.059 nan 8.380 nan 0.000 0.510 18 L N 1.079 122.212 121.223 -0.151 0.000 2.346 18 L HA 0.552 4.887 4.340 -0.009 0.000 0.276 18 L C -0.122 176.490 176.870 -0.431 0.000 1.006 18 L CA -0.673 53.973 54.840 -0.322 0.000 0.817 18 L CB 2.258 44.008 42.059 -0.515 0.000 1.272 18 L HN -0.169 nan 8.230 nan 0.000 0.421 19 I N 2.948 123.284 120.570 -0.389 0.000 2.304 19 I HA 0.252 4.417 4.170 -0.009 0.000 0.291 19 I C -0.756 175.168 176.117 -0.322 0.000 1.018 19 I CA -0.213 60.937 61.300 -0.250 0.000 1.260 19 I CB 0.733 38.644 38.000 -0.148 0.000 1.390 19 I HN 0.321 nan 8.210 nan 0.000 0.475 20 F N 5.157 125.090 119.950 -0.028 0.000 2.410 20 F HA 0.431 4.953 4.527 -0.009 0.000 0.349 20 F C 0.406 176.187 175.800 -0.030 0.000 1.117 20 F CA -0.350 57.630 58.000 -0.033 0.000 1.104 20 F CB 1.044 40.021 39.000 -0.038 0.000 1.122 20 F HN 0.384 nan 8.300 nan 0.000 0.483 21 Q N 1.707 121.587 119.800 0.133 0.000 2.375 21 Q HA 0.635 4.970 4.340 -0.009 0.000 0.271 21 Q C 0.412 176.439 176.000 0.045 0.000 1.074 21 Q CA -0.618 55.223 55.803 0.063 0.000 0.808 21 Q CB 2.569 31.321 28.738 0.024 0.000 1.327 21 Q HN 0.899 nan 8.270 nan 0.000 0.441 22 G N 2.162 110.972 108.800 0.018 0.000 2.527 22 G HA2 -0.285 3.670 3.960 -0.009 0.000 0.268 22 G HA3 -0.285 3.670 3.960 -0.009 0.000 0.268 22 G C -0.150 174.750 174.900 0.001 0.000 1.175 22 G CA 0.200 45.299 45.100 -0.002 0.000 0.962 22 G HN 0.742 nan 8.290 nan 0.000 0.560 23 D N 1.947 122.342 120.400 -0.008 0.000 2.328 23 D HA 0.408 5.043 4.640 -0.009 0.000 0.221 23 D C 1.442 177.735 176.300 -0.012 0.000 1.072 23 D CA 0.853 54.843 54.000 -0.017 0.000 0.850 23 D CB -0.065 40.723 40.800 -0.021 0.000 0.922 23 D HN 0.860 nan 8.370 nan 0.000 0.516 24 A N 1.530 124.366 122.820 0.027 0.000 2.511 24 A HA 0.288 4.603 4.320 -0.009 0.000 0.242 24 A C 0.508 178.085 177.584 -0.013 0.000 1.069 24 A CA 0.268 52.345 52.037 0.067 0.000 0.763 24 A CB 0.174 19.281 19.000 0.178 0.000 1.001 24 A HN 0.254 nan 8.150 nan 0.000 0.498 25 Q N 1.195 120.948 119.800 -0.078 0.000 2.702 25 Q HA 0.551 4.886 4.340 -0.009 0.000 0.289 25 Q C -1.565 174.344 176.000 -0.151 0.000 0.923 25 Q CA -1.062 54.566 55.803 -0.292 0.000 0.787 25 Q CB 0.716 29.293 28.738 -0.268 0.000 1.476 25 Q HN 0.419 nan 8.270 nan 0.000 0.402 26 I N 1.460 121.922 120.570 -0.181 0.000 2.395 26 I HA 0.427 4.592 4.170 -0.009 0.000 0.289 26 I C -0.456 175.646 176.117 -0.024 0.000 1.023 26 I CA -0.129 61.148 61.300 -0.039 0.000 1.350 26 I CB 0.671 38.691 38.000 0.034 0.000 1.409 26 I HN 0.627 nan 8.210 nan 0.000 0.507 27 K N 5.622 126.031 120.400 0.015 0.000 2.588 27 K HA 0.280 4.595 4.320 -0.009 0.000 0.250 27 K C -0.629 176.002 176.600 0.051 0.000 0.972 27 K CA -0.768 55.531 56.287 0.021 0.000 0.821 27 K CB 1.684 34.187 32.500 0.005 0.000 1.249 27 K HN 0.478 nan 8.250 nan 0.000 0.442 28 N N 3.229 121.962 118.700 0.055 0.000 2.738 28 N HA -0.195 4.539 4.740 -0.009 0.000 0.249 28 N C -0.755 174.815 175.510 0.098 0.000 1.047 28 N CA 0.793 53.883 53.050 0.067 0.000 0.707 28 N CB -0.975 37.547 38.487 0.058 0.000 0.937 28 N HN 0.917 nan 8.380 nan 0.000 0.545 29 N N -3.171 115.603 118.700 0.124 0.000 2.741 29 N HA -0.220 4.515 4.740 -0.009 0.000 0.251 29 N C -0.026 175.638 175.510 0.257 0.000 1.112 29 N CA 1.521 54.678 53.050 0.179 0.000 0.750 29 N CB -1.210 37.361 38.487 0.141 0.000 1.119 29 N HN 0.806 nan 8.380 nan 0.000 0.561 30 A N -1.036 121.916 122.820 0.220 0.000 2.566 30 A HA 0.741 5.056 4.320 -0.009 0.000 0.292 30 A C -0.366 177.248 177.584 0.049 0.000 1.112 30 A CA -0.515 51.657 52.037 0.226 0.000 0.707 30 A CB 1.810 20.905 19.000 0.158 0.000 1.302 30 A HN -0.011 nan 8.150 nan 0.000 0.409 31 V N 2.350 122.169 119.914 -0.159 0.000 2.364 31 V HA 0.293 4.408 4.120 -0.009 0.000 0.272 31 V C -0.527 175.496 176.094 -0.119 0.000 1.036 31 V CA -0.482 61.666 62.300 -0.254 0.000 0.880 31 V CB 1.157 32.618 31.823 -0.603 0.000 0.991 31 V HN 0.761 nan 8.190 nan 0.000 0.460 32 Q N 4.893 124.663 119.800 -0.050 0.000 2.441 32 Q HA 0.364 4.699 4.340 -0.009 0.000 0.234 32 Q C 0.903 176.899 176.000 -0.005 0.000 1.078 32 Q CA -0.124 55.675 55.803 -0.007 0.000 0.907 32 Q CB 1.458 30.198 28.738 0.004 0.000 1.269 32 Q HN 0.703 nan 8.270 nan 0.000 0.502 33 L N 0.871 122.093 121.223 -0.002 0.000 2.083 33 L HA -0.120 4.215 4.340 -0.009 0.000 0.209 33 L C 1.169 178.043 176.870 0.006 0.000 1.083 33 L CA 1.220 56.053 54.840 -0.011 0.000 0.752 33 L CB -0.225 41.807 42.059 -0.044 0.000 0.899 33 L HN 0.471 nan 8.230 nan 0.000 0.433 34 T N -2.673 111.917 114.554 0.060 0.000 2.925 34 T HA 0.274 4.619 4.350 -0.009 0.000 0.285 34 T C -0.241 174.489 174.700 0.050 0.000 1.021 34 T CA -0.927 61.212 62.100 0.066 0.000 1.042 34 T CB 2.263 71.235 68.868 0.174 0.000 1.037 34 T HN -0.038 nan 8.240 nan 0.000 0.481 35 K N 1.350 121.762 120.400 0.020 0.000 2.436 35 K HA 0.292 4.606 4.320 -0.009 0.000 0.275 35 K C 0.013 176.612 176.600 -0.002 0.000 0.999 35 K CA -0.058 56.227 56.287 -0.003 0.000 0.980 35 K CB 0.098 32.584 32.500 -0.023 0.000 0.919 35 K HN 0.945 nan 8.250 nan 0.000 0.484 36 T N 0.261 114.808 114.554 -0.012 0.000 2.906 36 T HA 0.316 4.661 4.350 -0.009 0.000 0.295 36 T C -0.664 174.020 174.700 -0.028 0.000 1.075 36 T CA -1.087 61.005 62.100 -0.014 0.000 1.005 36 T CB 1.422 70.293 68.868 0.005 0.000 1.136 36 T HN 0.655 nan 8.240 nan 0.000 0.498 37 D N 0.361 120.741 120.400 -0.032 0.000 2.478 37 D HA 0.366 5.001 4.640 -0.009 0.000 0.269 37 D C 1.333 177.620 176.300 -0.021 0.000 1.232 37 D CA -0.679 53.301 54.000 -0.033 0.000 1.059 37 D CB -0.032 40.744 40.800 -0.041 0.000 1.104 37 D HN 0.340 nan 8.370 nan 0.000 0.566 38 S N -0.782 114.906 115.700 -0.020 0.000 2.402 38 S HA -0.161 4.304 4.470 -0.009 0.000 0.233 38 S C 1.256 175.852 174.600 -0.007 0.000 1.030 38 S CA 0.989 59.181 58.200 -0.013 0.000 1.003 38 S CB -0.538 62.654 63.200 -0.013 0.000 0.813 38 S HN 0.464 nan 8.310 nan 0.000 0.477 39 N N 0.413 119.109 118.700 -0.006 0.000 2.412 39 N HA 0.112 4.847 4.740 -0.009 0.000 0.184 39 N C 1.239 176.753 175.510 0.007 0.000 1.101 39 N CA 0.821 53.871 53.050 0.001 0.000 0.881 39 N CB 0.347 38.836 38.487 0.002 0.000 0.969 39 N HN 0.528 nan 8.380 nan 0.000 0.459 40 G N 1.005 109.807 108.800 0.004 0.000 2.132 40 G HA2 -0.249 3.706 3.960 -0.009 0.000 0.234 40 G HA3 -0.249 3.706 3.960 -0.009 0.000 0.234 40 G C -0.331 174.580 174.900 0.018 0.000 0.989 40 G CA -0.372 44.735 45.100 0.012 0.000 0.676 40 G HN 0.397 nan 8.290 nan 0.000 0.522 41 N N 2.156 120.863 118.700 0.012 0.000 2.479 41 N HA 0.464 5.199 4.740 -0.009 0.000 0.285 41 N C -2.313 173.204 175.510 0.012 0.000 1.075 41 N CA -1.456 51.608 53.050 0.023 0.000 0.967 41 N CB 1.667 40.165 38.487 0.018 0.000 1.137 41 N HN 0.126 nan 8.380 nan 0.000 0.472 42 P HA -0.013 nan 4.420 nan 0.000 0.269 42 P C -0.581 176.639 177.300 -0.134 0.000 1.209 42 P CA -0.102 63.036 63.100 0.064 0.000 0.776 42 P CB 0.972 32.802 31.700 0.217 0.000 0.876 43 V N -0.653 119.149 119.914 -0.186 0.000 3.046 43 V HA 0.882 4.997 4.120 -0.009 0.000 0.316 43 V C -0.096 175.810 176.094 -0.314 0.000 1.104 43 V CA -1.339 60.723 62.300 -0.396 0.000 1.006 43 V CB 1.303 32.998 31.823 -0.213 0.000 1.058 43 V HN 0.707 nan 8.190 nan 0.000 0.440 44 A N 1.097 123.694 122.820 -0.371 0.000 2.272 44 A HA 0.682 4.997 4.320 -0.009 0.000 0.275 44 A C 0.788 178.344 177.584 -0.046 0.000 1.096 44 A CA 0.224 52.209 52.037 -0.088 0.000 0.822 44 A CB 0.074 19.055 19.000 -0.031 0.000 1.088 44 A HN 2.189 nan 8.150 nan 0.000 0.495 45 S N -0.785 114.913 115.700 -0.003 0.000 3.527 45 S HA -0.107 4.358 4.470 -0.009 0.000 0.409 45 S C -0.064 174.525 174.600 -0.018 0.000 0.900 45 S CA 1.110 59.302 58.200 -0.012 0.000 1.320 45 S CB -1.670 61.517 63.200 -0.021 0.000 0.915 45 S HN 1.671 nan 8.310 nan 0.000 0.575 46 T N 0.402 114.952 114.554 -0.008 0.000 2.933 46 T HA 0.669 5.014 4.350 -0.009 0.000 0.305 46 T C -0.842 173.842 174.700 -0.027 0.000 1.092 46 T CA -0.440 61.651 62.100 -0.015 0.000 1.008 46 T CB 1.603 70.468 68.868 -0.005 0.000 1.102 46 T HN 0.313 nan 8.240 nan 0.000 0.469 47 V N 2.513 122.404 119.914 -0.039 0.000 2.841 47 V HA 0.968 5.083 4.120 -0.009 0.000 0.310 47 V C 0.396 176.457 176.094 -0.054 0.000 1.090 47 V CA -0.485 61.778 62.300 -0.063 0.000 0.930 47 V CB 2.039 33.822 31.823 -0.066 0.000 1.014 47 V HN 1.251 nan 8.190 nan 0.000 0.425 48 G N 2.987 111.746 108.800 -0.068 0.000 2.720 48 G HA2 0.805 4.760 3.960 -0.009 0.000 0.295 48 G HA3 0.805 4.760 3.960 -0.009 0.000 0.295 48 G C -1.605 173.272 174.900 -0.039 0.000 1.437 48 G CA -0.802 44.277 45.100 -0.034 0.000 0.886 48 G HN 0.629 nan 8.290 nan 0.000 0.509 49 R N -0.327 120.175 120.500 0.004 0.000 2.734 49 R HA 0.712 5.047 4.340 -0.009 0.000 0.271 49 R C -0.996 175.321 176.300 0.029 0.000 1.021 49 R CA -0.977 55.142 56.100 0.031 0.000 0.893 49 R CB 2.381 32.710 30.300 0.048 0.000 1.244 49 R HN 0.766 nan 8.270 nan 0.000 0.464 50 I N -1.370 119.204 120.570 0.007 0.000 2.802 50 I HA 0.644 4.809 4.170 -0.009 0.000 0.298 50 I C -1.366 174.698 176.117 -0.089 0.000 1.176 50 I CA -1.188 60.033 61.300 -0.132 0.000 1.025 50 I CB 2.254 40.093 38.000 -0.268 0.000 1.243 50 I HN 0.368 nan 8.210 nan 0.000 0.424 51 L N 3.872 125.025 121.223 -0.118 0.000 2.409 51 L HA 0.529 4.864 4.340 -0.009 0.000 0.262 51 L C -0.999 175.888 176.870 0.028 0.000 0.992 51 L CA -0.647 54.153 54.840 -0.066 0.000 0.817 51 L CB 2.574 44.564 42.059 -0.115 0.000 1.350 51 L HN 0.542 nan 8.230 nan 0.000 0.411 52 F N 0.668 120.606 119.950 -0.020 0.000 2.429 52 F HA 0.157 4.679 4.527 -0.008 0.000 0.348 52 F C 1.515 177.235 175.800 -0.134 0.000 1.109 52 F CA 0.211 58.137 58.000 -0.124 0.000 1.232 52 F CB 1.621 40.434 39.000 -0.312 0.000 1.157 52 F HN 0.647 nan 8.300 nan 0.000 0.564 53 S N 4.055 119.295 115.700 -0.766 0.000 2.368 53 S HA 0.021 4.486 4.470 -0.009 0.000 0.225 53 S C 1.029 175.414 174.600 -0.358 0.000 1.030 53 S CA 0.417 58.316 58.200 -0.502 0.000 0.999 53 S CB -0.816 62.089 63.200 -0.492 0.000 0.844 53 S HN 0.818 nan 8.310 nan 0.000 0.459 54 A N 2.175 124.732 122.820 -0.440 0.000 2.450 54 A HA 0.367 4.682 4.320 -0.009 0.000 0.255 54 A C 0.255 177.920 177.584 0.135 0.000 1.096 54 A CA -0.469 51.543 52.037 -0.042 0.000 0.778 54 A CB 0.004 19.096 19.000 0.152 0.000 1.031 54 A HN 0.615 nan 8.150 nan 0.000 0.494 55 Q N 0.782 120.657 119.800 0.125 0.000 2.340 55 Q HA 0.397 4.732 4.340 -0.009 0.000 0.249 55 Q C -0.659 175.563 176.000 0.371 0.000 0.957 55 Q CA -0.265 55.667 55.803 0.216 0.000 0.882 55 Q CB 1.295 30.148 28.738 0.193 0.000 1.235 55 Q HN 0.523 nan 8.270 nan 0.000 0.439 56 V N 1.805 121.901 119.914 0.304 0.000 2.427 56 V HA 0.085 4.200 4.120 -0.009 0.000 0.286 56 V C -0.260 175.897 176.094 0.104 0.000 1.034 56 V CA -0.498 61.948 62.300 0.243 0.000 0.893 56 V CB 1.145 33.068 31.823 0.167 0.000 0.982 56 V HN 0.740 nan 8.190 nan 0.000 0.452 57 H N 4.226 123.116 119.070 -0.299 0.000 3.008 57 H HA 0.145 4.698 4.556 -0.006 0.000 0.268 57 H C 0.845 175.945 175.328 -0.381 0.000 1.323 57 H CA -0.677 54.836 56.048 -0.891 0.000 1.401 57 H CB 0.909 29.976 29.762 -1.160 0.000 1.556 57 H HN 0.634 nan 8.280 nan 0.000 0.502 58 L N 6.983 128.133 121.223 -0.122 0.000 2.093 58 L HA -0.006 4.329 4.340 -0.009 0.000 0.208 58 L C 0.001 176.956 176.870 0.141 0.000 1.085 58 L CA 1.025 55.910 54.840 0.075 0.000 0.755 58 L CB 0.006 42.180 42.059 0.190 0.000 0.904 58 L HN 0.617 nan 8.230 nan 0.000 0.435 59 W N -1.296 119.851 121.300 -0.255 0.000 3.146 59 W HA 0.505 5.162 4.660 -0.005 0.000 0.319 59 W C -1.196 175.096 176.519 -0.377 0.000 1.258 59 W CA -0.995 56.188 57.345 -0.271 0.000 1.189 59 W CB 0.594 29.993 29.460 -0.101 0.000 1.412 59 W HN -0.059 nan 8.180 nan 0.000 0.567 60 E N 2.247 122.353 120.200 -0.155 0.000 2.244 60 E HA 0.165 4.510 4.350 -0.009 0.000 0.260 60 E C 0.598 177.235 176.600 0.061 0.000 0.884 60 E CA -0.339 55.938 56.400 -0.206 0.000 0.777 60 E CB 2.563 32.076 29.700 -0.312 0.000 1.197 60 E HN 0.537 nan 8.360 nan 0.000 0.416 61 K N 2.140 122.576 120.400 0.060 0.000 2.002 61 K HA -0.165 4.150 4.320 -0.009 0.000 0.209 61 K C 1.839 178.519 176.600 0.133 0.000 1.048 61 K CA 2.104 58.515 56.287 0.206 0.000 0.930 61 K CB -0.055 32.547 32.500 0.170 0.000 0.714 61 K HN 0.524 nan 8.250 nan 0.000 0.438 62 S N 0.258 116.011 115.700 0.088 0.000 2.374 62 S HA -0.190 4.275 4.470 -0.009 0.000 0.227 62 S C 1.978 176.634 174.600 0.094 0.000 1.037 62 S CA 1.890 60.141 58.200 0.085 0.000 1.024 62 S CB -0.580 62.666 63.200 0.077 0.000 0.861 62 S HN 0.472 nan 8.310 nan 0.000 0.456 63 S N -0.261 115.488 115.700 0.081 0.000 2.535 63 S HA 0.344 4.809 4.470 -0.009 0.000 0.214 63 S C 0.843 175.509 174.600 0.109 0.000 0.980 63 S CA 0.554 58.816 58.200 0.105 0.000 0.907 63 S CB -0.154 63.065 63.200 0.032 0.000 0.790 63 S HN 0.984 nan 8.310 nan 0.000 0.510 64 S N 0.748 116.506 115.700 0.097 0.000 3.698 64 S HA -0.171 4.294 4.470 -0.009 0.000 0.338 64 S C 0.025 174.657 174.600 0.054 0.000 1.089 64 S CA 0.290 58.555 58.200 0.108 0.000 0.991 64 S CB -1.493 61.779 63.200 0.120 0.000 0.909 64 S HN 0.789 nan 8.310 nan 0.000 0.485 65 R N -0.072 120.407 120.500 -0.035 0.000 2.668 65 R HA 0.771 5.106 4.340 -0.009 0.000 0.279 65 R C -0.514 175.774 176.300 -0.021 0.000 0.976 65 R CA -0.704 55.314 56.100 -0.137 0.000 0.978 65 R CB 1.733 31.790 30.300 -0.404 0.000 1.133 65 R HN 0.161 nan 8.270 nan 0.000 0.484 66 V N 1.030 120.941 119.914 -0.005 0.000 2.841 66 V HA 0.477 4.592 4.120 -0.009 0.000 0.310 66 V C -0.269 175.881 176.094 0.092 0.000 1.090 66 V CA -1.138 61.223 62.300 0.102 0.000 0.930 66 V CB 1.889 33.794 31.823 0.138 0.000 1.014 66 V HN 0.957 nan 8.190 nan 0.000 0.425 67 A N 2.920 125.838 122.820 0.163 0.000 2.371 67 A HA 0.500 4.815 4.320 -0.009 0.000 0.257 67 A C 0.150 177.905 177.584 0.284 0.000 1.089 67 A CA -0.167 51.979 52.037 0.182 0.000 0.794 67 A CB 0.183 19.310 19.000 0.210 0.000 1.029 67 A HN 0.834 nan 8.150 nan 0.000 0.488 68 N N 1.422 120.209 118.700 0.145 0.000 2.424 68 N HA 0.555 5.289 4.740 -0.009 0.000 0.271 68 N C -1.362 174.202 175.510 0.091 0.000 0.985 68 N CA -0.253 52.819 53.050 0.037 0.000 0.921 68 N CB 0.751 39.201 38.487 -0.063 0.000 1.149 68 N HN 0.498 nan 8.380 nan 0.000 0.492 69 F N 0.954 120.944 119.950 0.066 0.000 2.603 69 F HA 0.590 5.112 4.527 -0.008 0.000 0.317 69 F C -0.816 174.906 175.800 -0.131 0.000 1.066 69 F CA -0.988 56.941 58.000 -0.119 0.000 0.941 69 F CB 1.398 40.338 39.000 -0.099 0.000 1.291 69 F HN 0.360 nan 8.300 nan 0.000 0.472 70 Q N 1.545 121.321 119.800 -0.041 0.000 2.289 70 Q HA 0.541 4.876 4.340 -0.009 0.000 0.270 70 Q C -1.915 174.047 176.000 -0.064 0.000 1.038 70 Q CA -0.660 55.127 55.803 -0.028 0.000 0.812 70 Q CB 2.265 30.942 28.738 -0.101 0.000 1.300 70 Q HN 0.964 nan 8.270 nan 0.000 0.427 71 S N 3.050 118.833 115.700 0.137 0.000 2.605 71 S HA 0.368 4.833 4.470 -0.009 0.000 0.308 71 S C -1.540 173.210 174.600 0.250 0.000 1.113 71 S CA -0.449 57.907 58.200 0.261 0.000 1.049 71 S CB 1.461 64.760 63.200 0.165 0.000 1.001 71 S HN 0.656 nan 8.310 nan 0.000 0.480 72 Q N 4.396 124.394 119.800 0.329 0.000 2.333 72 Q HA 0.734 5.069 4.340 -0.009 0.000 0.267 72 Q C -1.360 174.925 176.000 0.475 0.000 1.012 72 Q CA -0.776 55.149 55.803 0.203 0.000 0.824 72 Q CB 0.976 29.772 28.738 0.097 0.000 1.290 72 Q HN 0.698 nan 8.270 nan 0.000 0.449 73 F N -0.111 119.996 119.950 0.262 0.000 2.713 73 F HA 0.748 5.270 4.527 -0.009 0.000 0.311 73 F C -1.508 174.386 175.800 0.157 0.000 1.141 73 F CA -0.914 57.252 58.000 0.278 0.000 0.939 73 F CB 1.123 40.314 39.000 0.318 0.000 1.325 73 F HN 0.425 nan 8.300 nan 0.000 0.453 74 S N 1.188 117.109 115.700 0.369 0.000 2.541 74 S HA 0.917 5.382 4.470 -0.009 0.000 0.280 74 S C -1.320 173.447 174.600 0.279 0.000 1.112 74 S CA -0.608 57.695 58.200 0.170 0.000 0.925 74 S CB 2.043 65.285 63.200 0.070 0.000 1.067 74 S HN 1.488 nan 8.310 nan 0.000 0.479 75 F N -0.699 119.302 119.950 0.085 0.000 2.662 75 F HA 0.915 5.437 4.527 -0.009 0.000 0.312 75 F C -0.803 175.049 175.800 0.087 0.000 1.113 75 F CA -0.729 57.309 58.000 0.062 0.000 0.951 75 F CB 1.250 40.262 39.000 0.021 0.000 1.344 75 F HN 0.850 nan 8.300 nan 0.000 0.462 76 S N 1.230 117.086 115.700 0.260 0.000 2.569 76 S HA 0.875 5.339 4.470 -0.009 0.000 0.280 76 S C -1.650 173.112 174.600 0.271 0.000 1.111 76 S CA -0.890 57.416 58.200 0.177 0.000 0.887 76 S CB 1.905 65.168 63.200 0.105 0.000 1.095 76 S HN 0.880 nan 8.310 nan 0.000 0.476 77 L N 0.931 122.284 121.223 0.218 0.000 2.386 77 L HA 0.906 5.241 4.340 -0.009 0.000 0.271 77 L C -0.074 176.835 176.870 0.065 0.000 0.993 77 L CA -0.785 54.133 54.840 0.129 0.000 0.819 77 L CB 1.897 44.062 42.059 0.177 0.000 1.294 77 L HN 1.000 nan 8.230 nan 0.000 0.414 78 K N 0.978 121.391 120.400 0.022 0.000 2.464 78 K HA 0.840 5.154 4.320 -0.009 0.000 0.253 78 K C -1.005 175.606 176.600 0.017 0.000 0.933 78 K CA -0.646 55.656 56.287 0.024 0.000 0.801 78 K CB 2.206 34.727 32.500 0.035 0.000 1.271 78 K HN 0.544 nan 8.250 nan 0.000 0.430 79 S N 2.441 118.150 115.700 0.015 0.000 2.563 79 S HA 0.567 5.032 4.470 -0.009 0.000 0.279 79 S C -2.222 172.382 174.600 0.006 0.000 1.155 79 S CA -0.459 57.751 58.200 0.016 0.000 0.928 79 S CB 2.056 65.235 63.200 -0.035 0.000 1.107 79 S HN 0.496 nan 8.310 nan 0.000 0.462 80 P HA 0.039 nan 4.420 nan 0.000 0.222 80 P C 0.412 177.705 177.300 -0.012 0.000 1.147 80 P CA 0.505 63.620 63.100 0.025 0.000 0.790 80 P CB 0.051 31.791 31.700 0.067 0.000 0.780 81 L N -0.626 120.558 121.223 -0.066 0.000 2.468 81 L HA 0.207 4.542 4.340 -0.009 0.000 0.254 81 L C 1.852 178.679 176.870 -0.071 0.000 1.171 81 L CA -0.139 54.636 54.840 -0.107 0.000 0.809 81 L CB 0.259 42.163 42.059 -0.257 0.000 1.155 81 L HN -0.152 nan 8.230 nan 0.000 0.473 82 S N -0.614 115.054 115.700 -0.053 0.000 2.539 82 S HA 0.176 4.641 4.470 -0.009 0.000 0.221 82 S C 0.542 175.135 174.600 -0.012 0.000 0.987 82 S CA -0.297 57.887 58.200 -0.027 0.000 0.929 82 S CB -0.194 62.996 63.200 -0.016 0.000 0.832 82 S HN 0.711 nan 8.310 nan 0.000 0.492 83 N N 1.796 120.481 118.700 -0.025 0.000 2.699 83 N HA 0.273 5.008 4.740 -0.009 0.000 0.317 83 N C 0.116 175.635 175.510 0.016 0.000 1.661 83 N CA -0.486 52.583 53.050 0.032 0.000 0.979 83 N CB 1.003 39.524 38.487 0.056 0.000 1.329 83 N HN 0.287 nan 8.380 nan 0.000 0.497 84 G N 0.557 109.357 108.800 0.001 0.000 2.414 84 G HA2 0.445 4.400 3.960 -0.009 0.000 0.236 84 G HA3 0.445 4.400 3.960 -0.009 0.000 0.236 84 G C -0.300 174.648 174.900 0.080 0.000 1.293 84 G CA -0.101 44.988 45.100 -0.018 0.000 0.869 84 G HN 0.339 nan 8.290 nan 0.000 0.556 85 A N 1.463 124.304 122.820 0.036 0.000 2.594 85 A HA 0.701 5.016 4.320 -0.009 0.000 0.291 85 A C 0.203 177.916 177.584 0.215 0.000 1.105 85 A CA -0.579 51.514 52.037 0.094 0.000 0.694 85 A CB 1.487 20.342 19.000 -0.242 0.000 1.291 85 A HN 0.523 nan 8.150 nan 0.000 0.410 86 D N -0.361 120.204 120.400 0.276 0.000 2.454 86 D HA 0.393 5.028 4.640 -0.009 0.000 0.219 86 D C 0.678 177.169 176.300 0.320 0.000 1.081 86 D CA 1.512 55.652 54.000 0.235 0.000 0.867 86 D CB 1.269 42.151 40.800 0.136 0.000 1.054 86 D HN 1.193 nan 8.370 nan 0.000 0.500 87 G N 1.024 110.063 108.800 0.397 0.000 2.347 87 G HA2 0.136 4.091 3.960 -0.009 0.000 0.321 87 G HA3 0.136 4.091 3.960 -0.009 0.000 0.321 87 G C -1.853 173.118 174.900 0.119 0.000 1.412 87 G CA -0.806 44.498 45.100 0.341 0.000 0.990 87 G HN 0.084 nan 8.290 nan 0.000 0.637 88 I N 0.180 120.827 120.570 0.128 0.000 2.740 88 I HA 0.866 5.031 4.170 -0.009 0.000 0.303 88 I C -0.068 176.086 176.117 0.062 0.000 1.044 88 I CA -0.987 60.288 61.300 -0.041 0.000 1.064 88 I CB 1.930 39.782 38.000 -0.247 0.000 1.249 88 I HN 1.491 nan 8.210 nan 0.000 0.433 89 A N 5.691 128.545 122.820 0.057 0.000 2.520 89 A HA 0.578 4.893 4.320 -0.009 0.000 0.298 89 A C -1.659 175.990 177.584 0.109 0.000 1.051 89 A CA -0.425 51.693 52.037 0.136 0.000 0.690 89 A CB 1.190 20.210 19.000 0.033 0.000 1.281 89 A HN 0.623 nan 8.150 nan 0.000 0.402 90 F N 3.460 123.366 119.950 -0.074 0.000 2.404 90 F HA 0.749 5.270 4.527 -0.010 0.000 0.345 90 F C -0.791 174.933 175.800 -0.128 0.000 1.110 90 F CA -1.371 56.324 58.000 -0.508 0.000 1.130 90 F CB 0.598 39.318 39.000 -0.467 0.000 1.129 90 F HN 0.573 nan 8.300 nan 0.000 0.500 91 F N 5.189 124.408 119.950 -1.219 0.000 2.643 91 F HA 0.825 5.348 4.527 -0.007 0.000 0.314 91 F C -1.937 173.322 175.800 -0.903 0.000 1.096 91 F CA -2.121 55.359 58.000 -0.866 0.000 0.953 91 F CB 1.030 39.731 39.000 -0.498 0.000 1.345 91 F HN 0.275 nan 8.300 nan 0.000 0.468 92 I N 1.949 122.200 120.570 -0.533 0.000 2.533 92 I HA 0.839 5.003 4.170 -0.009 0.000 0.290 92 I C -0.510 175.491 176.117 -0.193 0.000 1.056 92 I CA -0.911 60.108 61.300 -0.467 0.000 1.057 92 I CB 1.646 39.436 38.000 -0.351 0.000 1.240 92 I HN 1.076 nan 8.210 nan 0.000 0.423 93 A N 6.380 129.099 122.820 -0.169 0.000 2.581 93 A HA 0.846 5.161 4.320 -0.009 0.000 0.290 93 A C -3.016 174.546 177.584 -0.037 0.000 1.119 93 A CA -1.515 50.495 52.037 -0.045 0.000 0.670 93 A CB 1.362 20.395 19.000 0.055 0.000 1.280 93 A HN 0.385 nan 8.150 nan 0.000 0.425 94 P HA 0.160 nan 4.420 nan 0.000 0.267 94 P C -1.988 175.307 177.300 -0.008 0.000 1.201 94 P CA -0.493 62.613 63.100 0.010 0.000 0.775 94 P CB 0.237 31.943 31.700 0.011 0.000 0.854 95 P HA -0.190 nan 4.420 nan 0.000 0.217 95 P C 0.571 177.851 177.300 -0.034 0.000 1.148 95 P CA 1.533 64.620 63.100 -0.021 0.000 0.828 95 P CB -0.212 31.478 31.700 -0.017 0.000 0.783 96 D N -2.625 117.758 120.400 -0.029 0.000 2.325 96 D HA -0.011 4.624 4.640 -0.009 0.000 0.225 96 D C 0.338 176.623 176.300 -0.026 0.000 1.096 96 D CA 0.070 54.051 54.000 -0.032 0.000 0.844 96 D CB -1.365 39.415 40.800 -0.033 0.000 0.925 96 D HN -0.029 nan 8.370 nan 0.000 0.513 97 T N 0.595 115.138 114.554 -0.017 0.000 2.933 97 T HA 0.269 4.614 4.350 -0.009 0.000 0.306 97 T C 0.164 174.857 174.700 -0.012 0.000 1.045 97 T CA 0.501 62.595 62.100 -0.010 0.000 1.143 97 T CB 0.240 69.129 68.868 0.035 0.000 1.003 97 T HN 0.448 nan 8.240 nan 0.000 0.540 98 T N 2.326 116.859 114.554 -0.036 0.000 2.883 98 T HA 0.566 4.911 4.350 -0.009 0.000 0.296 98 T C 0.025 174.680 174.700 -0.075 0.000 1.117 98 T CA -1.028 61.047 62.100 -0.041 0.000 1.006 98 T CB 0.746 69.592 68.868 -0.037 0.000 1.191 98 T HN 0.563 nan 8.240 nan 0.000 0.508 99 I N 2.678 123.203 120.570 -0.074 0.000 2.664 99 I HA 0.177 4.342 4.170 -0.009 0.000 0.284 99 I C -2.002 174.062 176.117 -0.088 0.000 1.154 99 I CA -1.432 59.807 61.300 -0.102 0.000 1.402 99 I CB 0.044 37.996 38.000 -0.080 0.000 1.395 99 I HN 0.474 nan 8.210 nan 0.000 0.545 100 P HA 0.014 nan 4.420 nan 0.000 0.271 100 P C -0.259 177.008 177.300 -0.054 0.000 1.218 100 P CA -0.268 62.785 63.100 -0.078 0.000 0.780 100 P CB 0.635 32.280 31.700 -0.092 0.000 0.901 101 S N 2.035 117.713 115.700 -0.038 0.000 2.525 101 S HA 0.324 4.789 4.470 -0.009 0.000 0.285 101 S C 1.323 175.912 174.600 -0.019 0.000 1.283 101 S CA 0.756 58.941 58.200 -0.026 0.000 1.072 101 S CB -1.295 61.894 63.200 -0.019 0.000 0.867 101 S HN 0.894 nan 8.310 nan 0.000 0.492 102 G N 3.366 112.156 108.800 -0.015 0.000 2.198 102 G HA2 -0.273 3.682 3.960 -0.009 0.000 0.260 102 G HA3 -0.273 3.682 3.960 -0.009 0.000 0.260 102 G C 0.508 175.407 174.900 -0.001 0.000 1.025 102 G CA 0.602 45.699 45.100 -0.004 0.000 0.769 102 G HN 1.574 nan 8.290 nan 0.000 0.507 103 S N -0.587 115.102 115.700 -0.018 0.000 2.679 103 S HA 0.547 5.012 4.470 -0.009 0.000 0.233 103 S C 1.401 175.991 174.600 -0.016 0.000 0.951 103 S CA 0.593 58.781 58.200 -0.020 0.000 0.973 103 S CB 0.585 63.748 63.200 -0.061 0.000 0.778 103 S HN 1.423 nan 8.310 nan 0.000 0.477 104 G N 0.564 109.361 108.800 -0.005 0.000 2.570 104 G HA2 0.497 4.452 3.960 -0.009 0.000 0.276 104 G HA3 0.497 4.452 3.960 -0.009 0.000 0.276 104 G C 0.927 175.845 174.900 0.029 0.000 1.346 104 G CA -0.152 44.947 45.100 -0.003 0.000 1.034 104 G HN 1.090 nan 8.290 nan 0.000 0.512 105 G N -0.392 108.420 108.800 0.021 0.000 2.651 105 G HA2 -0.064 3.891 3.960 -0.009 0.000 0.315 105 G HA3 -0.064 3.891 3.960 -0.009 0.000 0.315 105 G C 1.565 176.528 174.900 0.105 0.000 1.258 105 G CA 1.151 46.275 45.100 0.041 0.000 1.002 105 G HN 1.837 nan 8.290 nan 0.000 0.551 106 G N -0.228 108.696 108.800 0.207 0.000 2.625 106 G HA2 0.238 4.193 3.960 -0.009 0.000 0.214 106 G HA3 0.238 4.193 3.960 -0.009 0.000 0.214 106 G C 1.572 176.671 174.900 0.331 0.000 1.132 106 G CA 1.049 46.372 45.100 0.371 0.000 0.782 106 G HN 0.655 nan 8.290 nan 0.000 0.538 107 L N -0.064 121.262 121.223 0.172 0.000 2.591 107 L HA 0.301 4.636 4.340 -0.009 0.000 0.228 107 L C 1.158 178.065 176.870 0.062 0.000 1.133 107 L CA -0.162 54.712 54.840 0.058 0.000 0.880 107 L CB -0.125 41.952 42.059 0.030 0.000 1.033 107 L HN 0.137 nan 8.230 nan 0.000 0.450 108 L N 0.294 121.542 121.223 0.042 0.000 4.436 108 L HA -0.342 3.993 4.340 -0.009 0.000 0.436 108 L C 1.225 178.014 176.870 -0.134 0.000 1.128 108 L CA 0.515 55.334 54.840 -0.035 0.000 0.973 108 L CB -2.406 39.643 42.059 -0.016 0.000 1.899 108 L HN 0.587 nan 8.230 nan 0.000 1.002 109 G N -1.094 107.632 108.800 -0.125 0.000 2.143 109 G HA2 -0.317 3.638 3.960 -0.009 0.000 0.249 109 G HA3 -0.317 3.638 3.960 -0.009 0.000 0.249 109 G C 0.572 175.277 174.900 -0.325 0.000 0.981 109 G CA 0.443 45.427 45.100 -0.193 0.000 0.665 109 G HN 0.401 nan 8.290 nan 0.000 0.528 110 L N -2.056 118.960 121.223 -0.345 0.000 2.500 110 L HA 0.491 4.826 4.340 -0.009 0.000 0.219 110 L C 0.705 177.130 176.870 -0.742 0.000 1.057 110 L CA 0.225 54.675 54.840 -0.651 0.000 0.854 110 L CB 0.177 41.755 42.059 -0.801 0.000 1.078 110 L HN 0.142 nan 8.230 nan 0.000 0.480 111 F N -0.290 119.529 119.950 -0.219 0.000 2.593 111 F HA 0.676 5.198 4.527 -0.007 0.000 0.320 111 F C 0.355 176.065 175.800 -0.149 0.000 1.060 111 F CA -1.192 56.696 58.000 -0.187 0.000 0.940 111 F CB 1.143 40.008 39.000 -0.225 0.000 1.268 111 F HN -0.300 nan 8.300 nan 0.000 0.475 112 A N 2.062 124.931 122.820 0.082 0.000 2.310 112 A HA 0.576 4.891 4.320 -0.009 0.000 0.299 112 A C -2.033 175.561 177.584 0.017 0.000 1.147 112 A CA -1.481 50.569 52.037 0.023 0.000 0.818 112 A CB 0.543 19.546 19.000 0.005 0.000 1.096 112 A HN 0.589 nan 8.150 nan 0.000 0.495 113 P HA -0.177 nan 4.420 nan 0.000 0.214 113 P C 1.681 178.979 177.300 -0.003 0.000 1.163 113 P CA 2.225 65.328 63.100 0.005 0.000 0.889 113 P CB 0.132 31.847 31.700 0.025 0.000 0.790 114 G N -1.593 107.209 108.800 0.004 0.000 2.470 114 G HA2 -0.185 3.770 3.960 -0.009 0.000 0.220 114 G HA3 -0.185 3.770 3.960 -0.009 0.000 0.220 114 G C 0.977 175.873 174.900 -0.006 0.000 1.121 114 G CA 1.642 46.744 45.100 0.002 0.000 0.766 114 G HN 0.439 nan 8.290 nan 0.000 0.553 115 T N -3.883 110.665 114.554 -0.009 0.000 3.275 115 T HA 0.599 4.944 4.350 -0.009 0.000 0.298 115 T C 1.912 176.591 174.700 -0.035 0.000 0.988 115 T CA 0.826 62.919 62.100 -0.011 0.000 0.936 115 T CB 0.732 69.608 68.868 0.012 0.000 1.159 115 T HN 0.210 nan 8.240 nan 0.000 0.519 116 A N 1.997 124.757 122.820 -0.100 0.000 2.032 116 A HA -0.101 4.214 4.320 -0.009 0.000 0.221 116 A C 2.074 179.386 177.584 -0.453 0.000 1.165 116 A CA 1.267 53.126 52.037 -0.296 0.000 0.645 116 A CB -0.447 18.294 19.000 -0.432 0.000 0.807 116 A HN 0.644 nan 8.150 nan 0.000 0.453 117 Q N -1.016 118.626 119.800 -0.263 0.000 2.179 117 Q HA 0.112 4.447 4.340 -0.009 0.000 0.213 117 Q C -0.265 175.666 176.000 -0.116 0.000 0.833 117 Q CA -0.375 55.293 55.803 -0.225 0.000 0.990 117 Q CB 0.293 28.939 28.738 -0.153 0.000 1.132 117 Q HN 0.481 nan 8.270 nan 0.000 0.493 118 N N 1.622 120.276 118.700 -0.076 0.000 2.469 118 N HA 0.002 4.737 4.740 -0.009 0.000 0.239 118 N C 0.894 176.397 175.510 -0.011 0.000 1.053 118 N CA 0.260 53.292 53.050 -0.030 0.000 0.937 118 N CB 1.234 39.714 38.487 -0.012 0.000 1.163 118 N HN 0.160 nan 8.380 nan 0.000 0.509 119 T N -0.505 114.041 114.554 -0.013 0.000 2.833 119 T HA -0.174 4.171 4.350 -0.009 0.000 0.269 119 T C 1.621 176.334 174.700 0.022 0.000 1.054 119 T CA 1.566 63.670 62.100 0.007 0.000 1.135 119 T CB -0.261 68.609 68.868 0.003 0.000 0.869 119 T HN 0.414 nan 8.240 nan 0.000 0.466 120 S N 0.730 116.440 115.700 0.017 0.000 2.603 120 S HA 0.527 4.992 4.470 -0.009 0.000 0.220 120 S C 1.795 176.408 174.600 0.022 0.000 0.967 120 S CA 0.039 58.251 58.200 0.020 0.000 0.920 120 S CB -0.209 63.001 63.200 0.016 0.000 0.773 120 S HN 0.709 nan 8.310 nan 0.000 0.529 121 A N 1.017 123.851 122.820 0.024 0.000 2.390 121 A HA 0.401 4.716 4.320 -0.009 0.000 0.232 121 A C 0.512 178.115 177.584 0.031 0.000 1.233 121 A CA -0.499 51.552 52.037 0.024 0.000 0.907 121 A CB 0.158 19.169 19.000 0.019 0.000 0.967 121 A HN 0.449 nan 8.150 nan 0.000 0.512 122 N N -0.144 118.582 118.700 0.044 0.000 2.381 122 N HA 0.445 5.180 4.740 -0.009 0.000 0.294 122 N C -1.158 174.368 175.510 0.027 0.000 1.216 122 N CA -0.319 52.756 53.050 0.042 0.000 0.803 122 N CB 1.293 39.852 38.487 0.121 0.000 1.372 122 N HN 0.195 nan 8.380 nan 0.000 0.500 123 Q N 1.177 120.974 119.800 -0.005 0.000 3.021 123 Q HA 0.459 4.794 4.340 -0.009 0.000 0.234 123 Q C -1.705 174.276 176.000 -0.032 0.000 0.930 123 Q CA -0.311 55.493 55.803 0.002 0.000 0.714 123 Q CB 1.869 30.616 28.738 0.015 0.000 1.325 123 Q HN 0.327 nan 8.270 nan 0.000 0.473 124 V N 2.756 122.652 119.914 -0.030 0.000 3.023 124 V HA 0.571 4.686 4.120 -0.009 0.000 0.294 124 V C -1.955 174.128 176.094 -0.019 0.000 1.324 124 V CA -0.475 61.788 62.300 -0.062 0.000 0.979 124 V CB 2.301 33.993 31.823 -0.218 0.000 1.093 124 V HN 0.587 nan 8.190 nan 0.000 0.434 125 I N 5.124 125.680 120.570 -0.024 0.000 2.498 125 I HA 0.909 5.074 4.170 -0.009 0.000 0.290 125 I C -0.090 176.020 176.117 -0.012 0.000 1.032 125 I CA -0.480 60.821 61.300 0.002 0.000 1.073 125 I CB 1.966 39.971 38.000 0.008 0.000 1.251 125 I HN 0.922 nan 8.210 nan 0.000 0.426 126 A N 5.194 128.031 122.820 0.028 0.000 2.587 126 A HA 0.811 5.126 4.320 -0.009 0.000 0.293 126 A C -1.576 176.058 177.584 0.084 0.000 1.087 126 A CA -0.510 51.547 52.037 0.033 0.000 0.692 126 A CB 2.042 21.048 19.000 0.010 0.000 1.291 126 A HN 0.340 nan 8.150 nan 0.000 0.407 127 V N 2.550 122.554 119.914 0.150 0.000 2.326 127 V HA 0.370 4.485 4.120 -0.009 0.000 0.281 127 V C -0.075 176.033 176.094 0.023 0.000 1.015 127 V CA -0.328 62.042 62.300 0.117 0.000 0.823 127 V CB 0.891 32.900 31.823 0.309 0.000 1.009 127 V HN 0.986 nan 8.190 nan 0.000 0.436 128 E N 4.071 124.186 120.200 -0.142 0.000 2.248 128 E HA 0.648 4.993 4.350 -0.009 0.000 0.272 128 E C -1.500 174.775 176.600 -0.543 0.000 1.008 128 E CA -0.701 55.611 56.400 -0.146 0.000 0.856 128 E CB 1.565 31.247 29.700 -0.031 0.000 1.120 128 E HN 0.400 nan 8.360 nan 0.000 0.397 129 F N 1.461 121.341 119.950 -0.117 0.000 2.443 129 F HA 0.220 4.742 4.527 -0.009 0.000 0.369 129 F C -0.377 175.429 175.800 0.011 0.000 1.090 129 F CA -0.942 56.893 58.000 -0.276 0.000 1.129 129 F CB 1.221 39.989 39.000 -0.387 0.000 1.367 129 F HN 0.433 nan 8.300 nan 0.000 0.465 130 D N 1.639 122.060 120.400 0.034 0.000 2.317 130 D HA 0.160 4.795 4.640 -0.009 0.000 0.234 130 D C 0.990 177.447 176.300 0.263 0.000 1.112 130 D CA 0.097 54.135 54.000 0.064 0.000 0.840 130 D CB 1.535 42.147 40.800 -0.314 0.000 1.078 130 D HN 0.563 nan 8.370 nan 0.000 0.486 131 T N 0.767 115.570 114.554 0.414 0.000 3.054 131 T HA 0.198 4.543 4.350 -0.009 0.000 0.255 131 T C 0.338 175.318 174.700 0.467 0.000 1.035 131 T CA -0.374 61.986 62.100 0.433 0.000 0.941 131 T CB -0.077 69.014 68.868 0.370 0.000 1.026 131 T HN 0.195 nan 8.240 nan 0.000 0.533 132 F N 3.059 123.166 119.950 0.262 0.000 2.518 132 F HA 0.526 5.048 4.527 -0.009 0.000 0.323 132 F C -0.874 175.014 175.800 0.146 0.000 1.129 132 F CA -2.012 56.037 58.000 0.082 0.000 0.920 132 F CB 1.589 40.608 39.000 0.032 0.000 1.160 132 F HN 0.197 nan 8.300 nan 0.000 0.440 133 Y N 3.348 123.380 120.300 -0.447 0.000 2.738 133 Y HA 0.669 5.214 4.550 -0.009 0.000 0.249 133 Y C 0.146 175.757 175.900 -0.482 0.000 1.153 133 Y CA -1.106 56.806 58.100 -0.314 0.000 1.165 133 Y CB -0.950 37.431 38.460 -0.133 0.000 1.235 133 Y HN 0.568 nan 8.280 nan 0.000 0.559 134 A N 1.888 124.089 122.820 -1.031 0.000 2.553 134 A HA 0.043 4.358 4.320 -0.009 0.000 0.258 134 A C 1.114 178.493 177.584 -0.342 0.000 1.069 134 A CA -0.066 51.583 52.037 -0.648 0.000 0.767 134 A CB 0.407 19.062 19.000 -0.575 0.000 0.997 134 A HN 0.536 nan 8.150 nan 0.000 0.512 135 Q N 1.674 121.326 119.800 -0.245 0.000 2.508 135 Q HA -0.160 4.175 4.340 -0.009 0.000 0.214 135 Q C 1.130 177.020 176.000 -0.184 0.000 0.979 135 Q CA 1.592 57.271 55.803 -0.207 0.000 0.911 135 Q CB -0.071 28.583 28.738 -0.140 0.000 0.969 135 Q HN 1.004 nan 8.270 nan 0.000 0.504 136 D N -0.937 119.374 120.400 -0.149 0.000 2.216 136 D HA -0.068 4.567 4.640 -0.009 0.000 0.208 136 D C 1.596 177.833 176.300 -0.104 0.000 0.960 136 D CA 1.283 55.223 54.000 -0.100 0.000 0.861 136 D CB -0.019 40.748 40.800 -0.056 0.000 0.985 136 D HN 0.189 nan 8.370 nan 0.000 0.493 137 S N -0.304 115.331 115.700 -0.110 0.000 2.502 137 S HA 0.077 4.542 4.470 -0.009 0.000 0.228 137 S C 1.000 175.402 174.600 -0.329 0.000 1.061 137 S CA -0.371 57.775 58.200 -0.089 0.000 0.935 137 S CB -0.369 62.867 63.200 0.061 0.000 0.809 137 S HN 0.130 nan 8.310 nan 0.000 0.510 138 N N 2.666 121.066 118.700 -0.500 0.000 3.170 138 N HA 0.151 4.886 4.740 -0.009 0.000 0.305 138 N C 0.540 175.339 175.510 -1.185 0.000 1.499 138 N CA 0.453 52.800 53.050 -1.172 0.000 1.110 138 N CB 0.926 39.065 38.487 -0.579 0.000 1.390 138 N HN 0.579 nan 8.380 nan 0.000 0.508 139 T N -2.096 111.893 114.554 -0.942 0.000 2.897 139 T HA -0.157 4.188 4.350 -0.009 0.000 0.271 139 T C 1.513 176.008 174.700 -0.342 0.000 1.084 139 T CA 0.775 62.598 62.100 -0.462 0.000 1.123 139 T CB -0.424 68.323 68.868 -0.201 0.000 0.865 139 T HN 0.653 nan 8.240 nan 0.000 0.496 140 W N 1.191 122.466 121.300 -0.042 0.000 2.905 140 W HA 0.446 5.101 4.660 -0.008 0.000 0.251 140 W C -0.418 176.048 176.519 -0.088 0.000 1.305 140 W CA -0.883 56.422 57.345 -0.068 0.000 1.465 140 W CB -0.339 29.071 29.460 -0.083 0.000 1.122 140 W HN -0.068 nan 8.180 nan 0.000 0.659 141 D N 3.061 123.275 120.400 -0.310 0.000 2.264 141 D HA 0.168 4.803 4.640 -0.009 0.000 0.249 141 D C -1.833 174.287 176.300 -0.300 0.000 1.070 141 D CA -1.805 52.089 54.000 -0.177 0.000 0.912 141 D CB 0.844 41.603 40.800 -0.067 0.000 1.193 141 D HN -0.118 nan 8.370 nan 0.000 0.427 142 P HA 0.061 nan 4.420 nan 0.000 0.274 142 P C -0.189 176.677 177.300 -0.722 0.000 1.246 142 P CA -0.429 62.267 63.100 -0.674 0.000 0.795 142 P CB 0.691 31.798 31.700 -0.989 0.000 1.006 143 N N 1.133 119.453 118.700 -0.633 0.000 3.303 143 N HA 0.143 4.878 4.740 -0.009 0.000 0.304 143 N C -1.213 173.994 175.510 -0.505 0.000 1.302 143 N CA -0.230 52.621 53.050 -0.332 0.000 1.213 143 N CB -1.223 37.221 38.487 -0.072 0.000 1.481 143 N HN 0.308 nan 8.380 nan 0.000 0.546 144 Y N -2.822 116.966 120.300 -0.854 0.000 2.661 144 Y HA 0.407 4.952 4.550 -0.009 0.000 0.339 144 Y C -3.157 172.299 175.900 -0.741 0.000 1.186 144 Y CA -2.341 55.102 58.100 -1.095 0.000 1.137 144 Y CB -0.118 38.112 38.460 -0.383 0.000 1.354 144 Y HN -0.070 nan 8.280 nan 0.000 0.469 145 P HA 0.131 nan 4.420 nan 0.000 0.267 145 P C -0.769 176.830 177.300 0.498 0.000 1.200 145 P CA 1.078 64.306 63.100 0.213 0.000 0.772 145 P CB 0.717 32.508 31.700 0.152 0.000 0.855 146 H N 0.128 119.460 119.070 0.438 0.000 2.967 146 H HA 0.513 5.064 4.556 -0.008 0.000 0.318 146 H C -1.317 174.134 175.328 0.204 0.000 1.375 146 H CA -1.016 55.257 56.048 0.376 0.000 1.132 146 H CB 0.475 30.383 29.762 0.242 0.000 1.848 146 H HN 0.220 nan 8.280 nan 0.000 0.524 147 I N 0.823 121.430 120.570 0.061 0.000 2.404 147 I HA 0.587 4.752 4.170 -0.009 0.000 0.293 147 I C 0.308 176.367 176.117 -0.096 0.000 0.992 147 I CA -0.480 60.614 61.300 -0.344 0.000 1.149 147 I CB 1.979 39.676 38.000 -0.506 0.000 1.315 147 I HN 0.792 nan 8.210 nan 0.000 0.446 148 G N 6.153 114.868 108.800 -0.142 0.000 2.619 148 G HA2 0.735 4.690 3.960 -0.009 0.000 0.296 148 G HA3 0.735 4.690 3.960 -0.009 0.000 0.296 148 G C -1.180 173.685 174.900 -0.059 0.000 1.334 148 G CA -0.559 44.535 45.100 -0.010 0.000 0.934 148 G HN 0.436 nan 8.290 nan 0.000 0.476 149 I N 1.401 121.946 120.570 -0.042 0.000 2.321 149 I HA 0.268 4.433 4.170 -0.009 0.000 0.291 149 I C -1.017 175.048 176.117 -0.088 0.000 0.998 149 I CA -0.727 60.544 61.300 -0.048 0.000 1.227 149 I CB 1.803 39.771 38.000 -0.053 0.000 1.368 149 I HN 0.211 nan 8.210 nan 0.000 0.466 150 D N 6.521 126.900 120.400 -0.034 0.000 2.344 150 D HA 0.371 5.006 4.640 -0.009 0.000 0.239 150 D C -0.575 175.726 176.300 0.003 0.000 1.064 150 D CA -0.175 53.815 54.000 -0.017 0.000 0.829 150 D CB 2.591 43.438 40.800 0.079 0.000 1.129 150 D HN 0.039 nan 8.370 nan 0.000 0.506 151 V N 3.987 123.879 119.914 -0.037 0.000 2.305 151 V HA 0.200 4.315 4.120 -0.009 0.000 0.275 151 V C 0.195 176.311 176.094 0.037 0.000 1.020 151 V CA -0.819 61.480 62.300 -0.002 0.000 0.811 151 V CB 0.528 32.327 31.823 -0.040 0.000 1.031 151 V HN 0.545 nan 8.190 nan 0.000 0.439 152 N N 1.607 120.376 118.700 0.115 0.000 2.753 152 N HA -0.179 4.556 4.740 -0.009 0.000 0.251 152 N C 0.059 175.673 175.510 0.174 0.000 1.097 152 N CA 1.609 54.759 53.050 0.167 0.000 0.786 152 N CB -0.716 37.818 38.487 0.077 0.000 1.137 152 N HN 0.779 nan 8.380 nan 0.000 0.566 153 S N -0.988 114.739 115.700 0.045 0.000 2.537 153 S HA 0.507 4.972 4.470 -0.009 0.000 0.271 153 S C 0.423 174.496 174.600 -0.879 0.000 1.148 153 S CA -0.697 57.238 58.200 -0.442 0.000 0.868 153 S CB 1.161 64.199 63.200 -0.269 0.000 1.115 153 S HN 0.029 nan 8.310 nan 0.000 0.461 154 I N 2.845 122.539 120.570 -1.459 0.000 3.001 154 I HA 0.259 4.424 4.170 -0.009 0.000 0.268 154 I C 1.073 176.779 176.117 -0.686 0.000 1.267 154 I CA 0.778 61.328 61.300 -1.251 0.000 1.472 154 I CB -0.289 36.780 38.000 -1.551 0.000 1.089 154 I HN 0.617 nan 8.210 nan 0.000 0.468 155 R N 0.779 120.988 120.500 -0.485 0.000 2.248 155 R HA 0.277 4.612 4.340 -0.009 0.000 0.337 155 R C -0.060 176.164 176.300 -0.127 0.000 1.106 155 R CA -0.081 55.919 56.100 -0.167 0.000 0.959 155 R CB 0.187 30.441 30.300 -0.076 0.000 1.075 155 R HN 0.194 nan 8.270 nan 0.000 0.480 156 S N 2.699 118.360 115.700 -0.066 0.000 2.561 156 S HA -0.075 4.390 4.470 -0.009 0.000 0.294 156 S C 1.583 176.119 174.600 -0.106 0.000 1.294 156 S CA -0.097 58.059 58.200 -0.073 0.000 1.055 156 S CB 1.098 64.292 63.200 -0.009 0.000 0.819 156 S HN 0.618 nan 8.310 nan 0.000 0.503 157 V N -0.120 119.676 119.914 -0.198 0.000 3.041 157 V HA 0.288 4.403 4.120 -0.009 0.000 0.260 157 V C 0.559 176.556 176.094 -0.163 0.000 1.105 157 V CA 1.095 63.244 62.300 -0.252 0.000 1.125 157 V CB -0.811 30.642 31.823 -0.618 0.000 0.730 157 V HN 0.746 nan 8.190 nan 0.000 0.479 158 K N 0.306 120.630 120.400 -0.127 0.000 2.572 158 K HA 0.550 4.865 4.320 -0.009 0.000 0.263 158 K C -0.940 175.671 176.600 0.019 0.000 0.932 158 K CA 0.213 56.495 56.287 -0.007 0.000 0.838 158 K CB 2.280 34.822 32.500 0.070 0.000 1.366 158 K HN 0.426 nan 8.250 nan 0.000 0.425 159 T N -1.238 113.352 114.554 0.060 0.000 2.841 159 T HA 0.684 5.028 4.350 -0.009 0.000 0.296 159 T C -1.466 173.323 174.700 0.147 0.000 1.166 159 T CA -0.799 61.363 62.100 0.103 0.000 1.007 159 T CB 1.733 70.652 68.868 0.086 0.000 1.253 159 T HN 0.348 nan 8.240 nan 0.000 0.511 160 V N 0.604 120.637 119.914 0.199 0.000 2.888 160 V HA 0.624 4.739 4.120 -0.009 0.000 0.309 160 V C -0.465 175.814 176.094 0.309 0.000 1.114 160 V CA -1.073 61.357 62.300 0.218 0.000 0.940 160 V CB 1.940 33.877 31.823 0.190 0.000 1.021 160 V HN 1.212 nan 8.190 nan 0.000 0.426 161 K N 4.343 124.890 120.400 0.245 0.000 2.436 161 K HA 0.170 4.484 4.320 -0.009 0.000 0.275 161 K C -1.257 175.559 176.600 0.361 0.000 0.999 161 K CA 0.015 56.429 56.287 0.212 0.000 0.980 161 K CB 0.547 32.931 32.500 -0.195 0.000 0.919 161 K HN 0.678 nan 8.250 nan 0.000 0.484 162 W N 3.421 124.781 121.300 0.100 0.000 3.031 162 W HA 0.344 4.999 4.660 -0.008 0.000 0.337 162 W C -1.675 174.863 176.519 0.031 0.000 1.187 162 W CA -0.769 56.519 57.345 -0.094 0.000 1.166 162 W CB 1.411 30.757 29.460 -0.190 0.000 1.437 162 W HN 0.535 nan 8.180 nan 0.000 0.551 163 D N 3.998 124.033 120.400 -0.607 0.000 2.308 163 D HA 0.205 4.840 4.640 -0.009 0.000 0.242 163 D C -0.667 175.068 176.300 -0.941 0.000 1.059 163 D CA -0.749 52.954 54.000 -0.495 0.000 0.830 163 D CB 2.009 42.783 40.800 -0.043 0.000 1.161 163 D HN 0.289 nan 8.370 nan 0.000 0.494 164 R N 2.522 122.564 120.500 -0.763 0.000 2.298 164 R HA 0.257 4.591 4.340 -0.009 0.000 0.310 164 R C -0.470 175.662 176.300 -0.280 0.000 1.068 164 R CA -0.324 55.409 56.100 -0.612 0.000 0.957 164 R CB 0.650 30.738 30.300 -0.354 0.000 1.003 164 R HN 0.352 nan 8.270 nan 0.000 0.454 165 R N 3.442 123.835 120.500 -0.179 0.000 2.371 165 R HA 0.099 4.434 4.340 -0.009 0.000 0.312 165 R C -1.178 175.076 176.300 -0.076 0.000 0.980 165 R CA -0.815 55.163 56.100 -0.202 0.000 0.867 165 R CB 1.381 31.395 30.300 -0.476 0.000 1.163 165 R HN 0.677 nan 8.270 nan 0.000 0.492 166 D N 1.179 121.544 120.400 -0.058 0.000 2.531 166 D HA 0.065 4.700 4.640 -0.009 0.000 0.239 166 D C 1.289 177.585 176.300 -0.006 0.000 1.144 166 D CA 2.141 56.132 54.000 -0.015 0.000 0.869 166 D CB 0.568 41.356 40.800 -0.019 0.000 1.160 166 D HN 0.742 nan 8.370 nan 0.000 0.484 167 G N 2.860 111.675 108.800 0.026 0.000 2.189 167 G HA2 -0.330 3.625 3.960 -0.009 0.000 0.267 167 G HA3 -0.330 3.625 3.960 -0.009 0.000 0.267 167 G C 0.237 175.158 174.900 0.035 0.000 0.975 167 G CA 0.314 45.432 45.100 0.031 0.000 0.644 167 G HN 0.592 nan 8.290 nan 0.000 0.537 168 Q N 0.644 120.465 119.800 0.035 0.000 2.271 168 Q HA 0.560 4.895 4.340 -0.009 0.000 0.258 168 Q C -0.137 175.941 176.000 0.130 0.000 0.936 168 Q CA -0.331 55.505 55.803 0.056 0.000 0.909 168 Q CB 1.469 30.186 28.738 -0.034 0.000 1.253 168 Q HN 0.255 nan 8.270 nan 0.000 0.440 169 S N 2.086 117.844 115.700 0.097 0.000 2.549 169 S HA 0.220 4.685 4.470 -0.009 0.000 0.279 169 S C -0.535 174.061 174.600 -0.006 0.000 1.321 169 S CA -0.475 57.736 58.200 0.019 0.000 1.054 169 S CB 0.342 63.556 63.200 0.024 0.000 0.899 169 S HN 0.364 nan 8.310 nan 0.000 0.497 170 L N 4.373 125.401 121.223 -0.326 0.000 2.296 170 L HA 0.453 4.788 4.340 -0.009 0.000 0.286 170 L C -0.480 176.130 176.870 -0.434 0.000 1.023 170 L CA -0.227 54.310 54.840 -0.504 0.000 0.812 170 L CB 0.974 42.516 42.059 -0.861 0.000 1.223 170 L HN 0.488 nan 8.230 nan 0.000 0.421 171 N N 4.104 122.642 118.700 -0.271 0.000 2.426 171 N HA 0.456 5.191 4.740 -0.009 0.000 0.275 171 N C -1.276 174.077 175.510 -0.262 0.000 1.019 171 N CA -0.192 52.734 53.050 -0.207 0.000 0.941 171 N CB 1.994 40.420 38.487 -0.101 0.000 1.123 171 N HN 0.374 nan 8.380 nan 0.000 0.486 172 V N 2.908 122.574 119.914 -0.413 0.000 2.680 172 V HA 0.477 4.592 4.120 -0.009 0.000 0.309 172 V C -0.447 175.378 176.094 -0.449 0.000 1.052 172 V CA -0.875 61.132 62.300 -0.488 0.000 0.908 172 V CB 2.164 33.478 31.823 -0.847 0.000 1.001 172 V HN 0.419 nan 8.190 nan 0.000 0.431 173 L N 5.032 126.130 121.223 -0.208 0.000 2.372 173 L HA 0.754 5.089 4.340 -0.009 0.000 0.274 173 L C -0.877 175.987 176.870 -0.009 0.000 0.988 173 L CA -0.076 54.704 54.840 -0.099 0.000 0.833 173 L CB 1.821 43.850 42.059 -0.051 0.000 1.236 173 L HN 0.465 nan 8.230 nan 0.000 0.410 174 V N 4.039 123.984 119.914 0.052 0.000 2.448 174 V HA 0.707 4.822 4.120 -0.009 0.000 0.295 174 V C -0.173 176.005 176.094 0.140 0.000 1.025 174 V CA -0.304 62.091 62.300 0.158 0.000 0.859 174 V CB 1.905 33.900 31.823 0.288 0.000 0.988 174 V HN 0.855 nan 8.190 nan 0.000 0.431 175 T N 5.047 119.644 114.554 0.071 0.000 2.893 175 T HA 0.617 4.962 4.350 -0.009 0.000 0.293 175 T C -1.239 173.368 174.700 -0.155 0.000 1.027 175 T CA -0.350 61.710 62.100 -0.067 0.000 0.988 175 T CB 1.781 70.601 68.868 -0.080 0.000 1.043 175 T HN 0.423 nan 8.240 nan 0.000 0.461 176 F N 3.342 122.903 119.950 -0.648 0.000 2.507 176 F HA 0.538 5.060 4.527 -0.009 0.000 0.328 176 F C -0.588 174.960 175.800 -0.420 0.000 1.136 176 F CA -1.109 56.502 58.000 -0.647 0.000 0.930 176 F CB 1.214 39.472 39.000 -1.236 0.000 1.166 176 F HN 0.403 nan 8.300 nan 0.000 0.436 177 N N 8.365 126.481 118.700 -0.973 0.000 2.469 177 N HA 0.306 5.041 4.740 -0.009 0.000 0.253 177 N C -2.046 172.858 175.510 -1.010 0.000 0.970 177 N CA -2.255 50.354 53.050 -0.736 0.000 0.940 177 N CB 2.084 40.319 38.487 -0.421 0.000 1.128 177 N HN 0.356 nan 8.380 nan 0.000 0.503 178 P HA -0.111 nan 4.420 nan 0.000 0.220 178 P C 1.238 178.380 177.300 -0.264 0.000 1.148 178 P CA 0.765 63.601 63.100 -0.439 0.000 0.803 178 P CB 0.559 32.190 31.700 -0.115 0.000 0.782 179 S N 0.015 115.572 115.700 -0.237 0.000 2.368 179 S HA -0.096 4.369 4.470 -0.009 0.000 0.224 179 S C 1.902 176.409 174.600 -0.154 0.000 1.029 179 S CA 2.314 60.423 58.200 -0.151 0.000 0.988 179 S CB -0.981 62.144 63.200 -0.126 0.000 0.838 179 S HN 0.383 nan 8.310 nan 0.000 0.462 180 T N -2.207 112.222 114.554 -0.208 0.000 3.022 180 T HA 0.358 4.703 4.350 -0.009 0.000 0.250 180 T C 0.705 175.295 174.700 -0.183 0.000 1.060 180 T CA 0.010 62.008 62.100 -0.170 0.000 1.013 180 T CB -0.195 68.579 68.868 -0.157 0.000 0.982 180 T HN 0.492 nan 8.240 nan 0.000 0.508 181 R N 0.771 121.096 120.500 -0.292 0.000 3.878 181 R HA -0.101 4.234 4.340 -0.009 0.000 0.330 181 R C -1.027 175.219 176.300 -0.091 0.000 1.186 181 R CA 0.511 56.491 56.100 -0.199 0.000 0.885 181 R CB -2.158 28.134 30.300 -0.014 0.000 1.377 181 R HN 0.442 nan 8.270 nan 0.000 0.523 182 N N 1.194 119.767 118.700 -0.212 0.000 2.455 182 N HA 0.203 4.938 4.740 -0.009 0.000 0.280 182 N C -0.586 174.935 175.510 0.019 0.000 1.055 182 N CA -0.367 52.644 53.050 -0.066 0.000 0.961 182 N CB 1.331 39.766 38.487 -0.087 0.000 1.121 182 N HN 0.014 nan 8.380 nan 0.000 0.476 183 L N 3.226 124.575 121.223 0.211 0.000 2.262 183 L HA 0.387 4.722 4.340 -0.009 0.000 0.288 183 L C -0.734 176.240 176.870 0.173 0.000 1.035 183 L CA -0.316 54.694 54.840 0.283 0.000 0.820 183 L CB 0.400 42.681 42.059 0.369 0.000 1.204 183 L HN 0.353 nan 8.230 nan 0.000 0.424 184 D N 4.531 124.995 120.400 0.107 0.000 2.192 184 D HA 0.489 5.124 4.640 -0.009 0.000 0.246 184 D C -0.850 175.512 176.300 0.102 0.000 1.042 184 D CA -0.145 53.905 54.000 0.084 0.000 0.847 184 D CB 2.635 43.453 40.800 0.029 0.000 1.186 184 D HN 0.260 nan 8.370 nan 0.000 0.461 185 V N 1.856 121.832 119.914 0.102 0.000 2.487 185 V HA 0.415 4.530 4.120 -0.009 0.000 0.298 185 V C -0.144 176.003 176.094 0.087 0.000 1.028 185 V CA -0.770 61.595 62.300 0.109 0.000 0.860 185 V CB 2.187 34.078 31.823 0.113 0.000 0.991 185 V HN 0.288 nan 8.190 nan 0.000 0.427 186 V N 3.655 123.612 119.914 0.072 0.000 2.525 186 V HA 0.864 4.979 4.120 -0.009 0.000 0.299 186 V C 0.010 176.137 176.094 0.055 0.000 1.034 186 V CA -0.399 61.940 62.300 0.064 0.000 0.863 186 V CB 1.774 33.616 31.823 0.031 0.000 0.999 186 V HN 1.028 nan 8.190 nan 0.000 0.423 187 A N 3.526 126.413 122.820 0.112 0.000 2.371 187 A HA 1.003 5.318 4.320 -0.009 0.000 0.311 187 A C -0.151 177.506 177.584 0.121 0.000 1.068 187 A CA -0.390 51.695 52.037 0.080 0.000 0.744 187 A CB 1.921 20.995 19.000 0.124 0.000 1.239 187 A HN 1.012 nan 8.150 nan 0.000 0.435 188 T N -0.866 113.681 114.554 -0.011 0.000 2.916 188 T HA 0.672 5.017 4.350 -0.009 0.000 0.305 188 T C -0.903 173.761 174.700 -0.059 0.000 1.119 188 T CA -0.444 61.664 62.100 0.012 0.000 1.008 188 T CB 0.701 69.580 68.868 0.019 0.000 1.129 188 T HN 0.439 nan 8.240 nan 0.000 0.480 189 Y N 1.099 121.488 120.300 0.147 0.000 2.354 189 Y HA 0.377 4.922 4.550 -0.008 0.000 0.322 189 Y C 2.352 178.281 175.900 0.049 0.000 1.253 189 Y CA -0.267 57.892 58.100 0.099 0.000 1.272 189 Y CB 1.606 40.144 38.460 0.130 0.000 1.255 189 Y HN 0.940 nan 8.280 nan 0.000 0.500 190 S N -0.765 115.069 115.700 0.223 0.000 2.440 190 S HA -0.237 4.227 4.470 -0.009 0.000 0.240 190 S C 1.059 175.713 174.600 0.090 0.000 1.014 190 S CA 1.658 59.927 58.200 0.116 0.000 0.980 190 S CB -0.422 62.829 63.200 0.086 0.000 0.775 190 S HN 0.848 nan 8.310 nan 0.000 0.499 191 D N 0.315 120.778 120.400 0.105 0.000 2.349 191 D HA 0.241 4.876 4.640 -0.009 0.000 0.224 191 D C 1.421 177.757 176.300 0.059 0.000 1.029 191 D CA 0.668 54.706 54.000 0.064 0.000 0.879 191 D CB -0.560 40.267 40.800 0.044 0.000 0.906 191 D HN 0.623 nan 8.370 nan 0.000 0.528 192 G N -0.435 108.411 108.800 0.078 0.000 2.195 192 G HA2 -0.252 3.703 3.960 -0.009 0.000 0.224 192 G HA3 -0.252 3.703 3.960 -0.009 0.000 0.224 192 G C 0.420 175.342 174.900 0.037 0.000 0.990 192 G CA 0.119 45.247 45.100 0.047 0.000 0.639 192 G HN 0.424 nan 8.290 nan 0.000 0.514 193 T N 1.826 116.428 114.554 0.080 0.000 2.871 193 T HA 0.399 4.744 4.350 -0.009 0.000 0.296 193 T C 0.440 175.101 174.700 -0.066 0.000 0.998 193 T CA 0.637 62.747 62.100 0.016 0.000 1.162 193 T CB 1.094 70.056 68.868 0.157 0.000 0.947 193 T HN 0.571 nan 8.240 nan 0.000 0.536 194 R N 2.302 122.647 120.500 -0.258 0.000 2.670 194 R HA 0.516 4.851 4.340 -0.009 0.000 0.289 194 R C -1.672 174.378 176.300 -0.417 0.000 0.965 194 R CA -0.749 55.224 56.100 -0.212 0.000 0.899 194 R CB 1.177 31.429 30.300 -0.081 0.000 1.173 194 R HN 0.610 nan 8.270 nan 0.000 0.456 195 Y N 0.976 121.331 120.300 0.092 0.000 2.442 195 Y HA 0.391 4.936 4.550 -0.009 0.000 0.344 195 Y C -0.526 175.414 175.900 0.067 0.000 0.976 195 Y CA -0.844 57.320 58.100 0.107 0.000 1.040 195 Y CB 2.443 41.003 38.460 0.168 0.000 1.228 195 Y HN 0.459 nan 8.280 nan 0.000 0.451 196 E N 1.797 122.117 120.200 0.199 0.000 2.314 196 E HA 0.728 5.073 4.350 -0.009 0.000 0.272 196 E C -1.685 174.986 176.600 0.118 0.000 0.884 196 E CA -1.119 55.358 56.400 0.128 0.000 0.753 196 E CB 3.480 33.228 29.700 0.081 0.000 1.213 196 E HN 0.345 nan 8.360 nan 0.000 0.432 197 V N 1.480 121.454 119.914 0.099 0.000 2.969 197 V HA 0.686 4.801 4.120 -0.009 0.000 0.304 197 V C -1.616 174.541 176.094 0.105 0.000 1.192 197 V CA -0.236 62.123 62.300 0.098 0.000 0.962 197 V CB 2.136 34.010 31.823 0.084 0.000 1.045 197 V HN 0.883 nan 8.190 nan 0.000 0.428 198 S N 5.177 120.951 115.700 0.123 0.000 2.638 198 S HA 0.901 5.366 4.470 -0.009 0.000 0.274 198 S C -1.362 173.377 174.600 0.232 0.000 1.157 198 S CA -0.708 57.580 58.200 0.147 0.000 0.826 198 S CB 2.110 65.366 63.200 0.092 0.000 1.139 198 S HN 1.699 nan 8.310 nan 0.000 0.474 199 Y N -0.057 120.282 120.300 0.065 0.000 2.521 199 Y HA 0.468 5.012 4.550 -0.009 0.000 0.328 199 Y C -1.348 174.599 175.900 0.079 0.000 1.151 199 Y CA -0.442 57.697 58.100 0.064 0.000 1.054 199 Y CB 1.462 39.963 38.460 0.068 0.000 1.338 199 Y HN 0.991 nan 8.280 nan 0.000 0.453 200 E N 4.634 124.525 120.200 -0.515 0.000 2.167 200 E HA 0.565 4.910 4.350 -0.009 0.000 0.284 200 E C -1.889 174.537 176.600 -0.290 0.000 1.016 200 E CA -0.504 55.715 56.400 -0.301 0.000 0.817 200 E CB 1.410 30.938 29.700 -0.286 0.000 1.080 200 E HN 0.530 nan 8.360 nan 0.000 0.397 201 V N 4.635 124.599 119.914 0.083 0.000 2.851 201 V HA 0.177 4.292 4.120 -0.009 0.000 0.307 201 V C -1.495 174.701 176.094 0.170 0.000 1.129 201 V CA -0.883 61.520 62.300 0.171 0.000 0.932 201 V CB 2.097 34.112 31.823 0.320 0.000 1.024 201 V HN 0.783 nan 8.190 nan 0.000 0.426 202 D N 4.744 125.189 120.400 0.075 0.000 2.422 202 D HA 0.154 4.788 4.640 -0.009 0.000 0.227 202 D C 1.302 177.565 176.300 -0.062 0.000 1.190 202 D CA 0.348 54.361 54.000 0.022 0.000 0.905 202 D CB 1.703 42.478 40.800 -0.041 0.000 1.034 202 D HN 0.639 nan 8.370 nan 0.000 0.507 203 V N 3.055 122.909 119.914 -0.100 0.000 2.568 203 V HA -0.244 3.871 4.120 -0.009 0.000 0.253 203 V C 2.049 177.959 176.094 -0.306 0.000 1.072 203 V CA 1.174 63.353 62.300 -0.201 0.000 1.084 203 V CB -0.655 30.989 31.823 -0.299 0.000 0.676 203 V HN 0.382 nan 8.190 nan 0.000 0.469 204 R N 1.931 122.094 120.500 -0.562 0.000 2.115 204 R HA -0.054 4.281 4.340 -0.009 0.000 0.230 204 R C 2.415 178.373 176.300 -0.570 0.000 1.111 204 R CA 1.575 56.991 56.100 -1.140 0.000 0.976 204 R CB -0.517 29.000 30.300 -1.304 0.000 0.870 204 R HN 0.798 nan 8.270 nan 0.000 0.445 205 S N -0.832 114.697 115.700 -0.284 0.000 2.575 205 S HA 0.093 4.558 4.470 -0.009 0.000 0.215 205 S C 1.496 176.074 174.600 -0.036 0.000 0.966 205 S CA -0.091 58.036 58.200 -0.122 0.000 0.911 205 S CB 0.578 63.729 63.200 -0.082 0.000 0.780 205 S HN 0.015 nan 8.310 nan 0.000 0.514 206 V N 0.238 120.133 119.914 -0.032 0.000 3.090 206 V HA 0.434 4.549 4.120 -0.009 0.000 0.237 206 V C 0.436 176.569 176.094 0.066 0.000 1.209 206 V CA 0.300 62.612 62.300 0.020 0.000 1.209 206 V CB -0.021 31.808 31.823 0.011 0.000 0.971 206 V HN 0.382 nan 8.190 nan 0.000 0.477 207 L N 1.811 123.099 121.223 0.108 0.000 2.319 207 L HA 0.524 4.859 4.340 -0.009 0.000 0.267 207 L C -2.415 174.706 176.870 0.417 0.000 1.011 207 L CA -1.921 53.033 54.840 0.191 0.000 0.818 207 L CB 2.145 44.291 42.059 0.144 0.000 1.316 207 L HN 0.040 nan 8.230 nan 0.000 0.432 208 P HA 0.084 nan 4.420 nan 0.000 0.275 208 P C -0.187 177.163 177.300 0.084 0.000 1.270 208 P CA -0.244 63.008 63.100 0.254 0.000 0.791 208 P CB 0.848 32.623 31.700 0.124 0.000 1.089 209 E N -0.726 119.191 120.200 -0.472 0.000 2.110 209 E HA -0.131 4.214 4.350 -0.009 0.000 0.193 209 E C -0.059 176.291 176.600 -0.418 0.000 0.988 209 E CA 1.399 57.222 56.400 -0.961 0.000 0.804 209 E CB -0.101 29.081 29.700 -0.864 0.000 0.745 209 E HN 0.463 nan 8.360 nan 0.000 0.458 210 W N 0.725 121.947 121.300 -0.130 0.000 2.573 210 W HA 0.387 5.044 4.660 -0.005 0.000 0.326 210 W C -0.196 176.301 176.519 -0.036 0.000 1.049 210 W CA -0.744 56.566 57.345 -0.057 0.000 1.220 210 W CB 1.282 30.669 29.460 -0.121 0.000 1.373 210 W HN -0.243 nan 8.180 nan 0.000 0.507 211 V N 0.120 120.148 119.914 0.190 0.000 3.165 211 V HA 0.711 4.826 4.120 -0.009 0.000 0.309 211 V C -0.758 175.357 176.094 0.036 0.000 1.267 211 V CA -1.818 60.527 62.300 0.074 0.000 1.067 211 V CB 2.235 34.060 31.823 0.004 0.000 1.082 211 V HN 0.562 nan 8.190 nan 0.000 0.451 212 R N 0.054 120.516 120.500 -0.064 0.000 2.750 212 R HA 0.856 5.191 4.340 -0.009 0.000 0.281 212 R C -1.263 174.866 176.300 -0.285 0.000 0.972 212 R CA -0.564 55.469 56.100 -0.112 0.000 0.912 212 R CB 2.350 32.588 30.300 -0.103 0.000 1.187 212 R HN 1.031 nan 8.270 nan 0.000 0.464 213 V N -1.335 118.403 119.914 -0.293 0.000 2.864 213 V HA 1.025 5.140 4.120 -0.009 0.000 0.314 213 V C 0.000 175.844 176.094 -0.417 0.000 1.073 213 V CA -0.340 61.668 62.300 -0.487 0.000 0.956 213 V CB 1.700 33.294 31.823 -0.382 0.000 1.023 213 V HN 0.961 nan 8.190 nan 0.000 0.435 214 G N 1.635 109.887 108.800 -0.914 0.000 2.435 214 G HA2 0.645 4.600 3.960 -0.009 0.000 0.296 214 G HA3 0.645 4.600 3.960 -0.009 0.000 0.296 214 G C -2.092 172.206 174.900 -1.004 0.000 1.240 214 G CA -0.635 44.020 45.100 -0.742 0.000 0.872 214 G HN 0.733 nan 8.290 nan 0.000 0.480 215 F N -0.121 119.642 119.950 -0.312 0.000 2.599 215 F HA 0.839 5.360 4.527 -0.010 0.000 0.311 215 F C 0.377 176.237 175.800 0.100 0.000 1.076 215 F CA -0.775 57.162 58.000 -0.106 0.000 0.937 215 F CB 2.643 41.420 39.000 -0.371 0.000 1.282 215 F HN 0.531 nan 8.300 nan 0.000 0.460 216 S N 0.991 116.788 115.700 0.162 0.000 2.569 216 S HA 0.956 5.421 4.470 -0.009 0.000 0.280 216 S C -1.391 173.131 174.600 -0.130 0.000 1.111 216 S CA -0.249 57.906 58.200 -0.075 0.000 0.887 216 S CB 1.577 64.537 63.200 -0.399 0.000 1.095 216 S HN 1.104 nan 8.310 nan 0.000 0.476 217 A N 1.566 124.268 122.820 -0.196 0.000 2.606 217 A HA 0.994 5.309 4.320 -0.009 0.000 0.293 217 A C -1.024 176.357 177.584 -0.339 0.000 1.082 217 A CA -0.184 51.641 52.037 -0.354 0.000 0.685 217 A CB 1.168 19.876 19.000 -0.486 0.000 1.284 217 A HN 1.819 nan 8.150 nan 0.000 0.408 218 A N -0.033 122.538 122.820 -0.416 0.000 2.608 218 A HA 0.844 5.159 4.320 -0.009 0.000 0.292 218 A C -0.794 176.735 177.584 -0.091 0.000 1.066 218 A CA -0.179 51.739 52.037 -0.197 0.000 0.676 218 A CB 1.228 20.165 19.000 -0.105 0.000 1.277 218 A HN 1.540 nan 8.150 nan 0.000 0.413 219 S N -0.194 115.512 115.700 0.011 0.000 2.614 219 S HA 0.669 5.134 4.470 -0.009 0.000 0.288 219 S C 0.612 175.231 174.600 0.032 0.000 1.137 219 S CA 0.004 58.256 58.200 0.086 0.000 0.992 219 S CB 1.695 65.012 63.200 0.194 0.000 1.026 219 S HN 1.438 nan 8.310 nan 0.000 0.486 220 G N 1.409 110.199 108.800 -0.018 0.000 3.380 220 G HA2 0.186 4.141 3.960 -0.009 0.000 0.188 220 G HA3 0.186 4.141 3.960 -0.009 0.000 0.188 220 G C 0.721 175.610 174.900 -0.018 0.000 1.892 220 G CA -0.038 45.042 45.100 -0.033 0.000 0.912 220 G HN 0.594 nan 8.290 nan 0.000 0.609 221 E N 0.342 120.498 120.200 -0.073 0.000 2.072 221 E HA -0.023 4.322 4.350 -0.009 0.000 0.191 221 E C 0.887 177.496 176.600 0.015 0.000 0.985 221 E CA 0.762 57.145 56.400 -0.029 0.000 0.801 221 E CB -0.049 29.610 29.700 -0.069 0.000 0.750 221 E HN 0.238 nan 8.360 nan 0.000 0.452 222 Q N -0.138 119.556 119.800 -0.177 0.000 2.227 222 Q HA 0.328 4.663 4.340 -0.009 0.000 0.245 222 Q C -0.703 175.243 176.000 -0.090 0.000 0.926 222 Q CA -0.314 55.336 55.803 -0.256 0.000 0.895 222 Q CB 0.883 29.358 28.738 -0.439 0.000 1.230 222 Q HN 0.072 nan 8.270 nan 0.000 0.450 223 Y N -2.082 118.187 120.300 -0.051 0.000 2.644 223 Y HA 0.751 5.295 4.550 -0.009 0.000 0.338 223 Y C -0.969 174.934 175.900 0.005 0.000 1.119 223 Y CA -1.301 56.800 58.100 0.001 0.000 1.060 223 Y CB 1.373 39.836 38.460 0.004 0.000 1.294 223 Y HN 0.605 nan 8.280 nan 0.000 0.472 224 Q N -0.839 119.065 119.800 0.173 0.000 2.721 224 Q HA 0.444 4.779 4.340 -0.009 0.000 0.282 224 Q C -1.673 174.289 176.000 -0.063 0.000 0.932 224 Q CA -0.971 54.841 55.803 0.014 0.000 0.816 224 Q CB 1.643 30.317 28.738 -0.107 0.000 1.506 224 Q HN 0.899 nan 8.270 nan 0.000 0.399 225 T N -0.838 113.677 114.554 -0.065 0.000 2.910 225 T HA 0.458 4.803 4.350 -0.009 0.000 0.293 225 T C -0.611 173.969 174.700 -0.200 0.000 1.015 225 T CA -0.232 61.850 62.100 -0.030 0.000 1.094 225 T CB 0.317 69.202 68.868 0.029 0.000 0.968 225 T HN 0.602 nan 8.240 nan 0.000 0.521 226 H N 0.581 119.696 119.070 0.076 0.000 2.736 226 H HA 0.398 4.949 4.556 -0.008 0.000 0.271 226 H C -0.370 174.979 175.328 0.034 0.000 1.184 226 H CA -0.548 55.538 56.048 0.064 0.000 1.378 226 H CB 0.609 30.375 29.762 0.008 0.000 1.428 226 H HN 0.650 nan 8.280 nan 0.000 0.500 227 T N 3.779 118.423 114.554 0.150 0.000 2.738 227 T HA 0.174 4.519 4.350 -0.009 0.000 0.298 227 T C -0.041 174.727 174.700 0.113 0.000 0.962 227 T CA -0.634 61.529 62.100 0.104 0.000 0.972 227 T CB 0.473 69.406 68.868 0.108 0.000 0.928 227 T HN 0.216 nan 8.240 nan 0.000 0.474 228 L N 4.050 125.260 121.223 -0.022 0.000 2.260 228 L HA 0.375 4.710 4.340 -0.009 0.000 0.289 228 L C 0.927 177.855 176.870 0.097 0.000 1.057 228 L CA 0.285 55.075 54.840 -0.083 0.000 0.811 228 L CB 0.420 42.194 42.059 -0.476 0.000 1.184 228 L HN 0.606 nan 8.230 nan 0.000 0.429 229 E N 1.936 122.277 120.200 0.235 0.000 2.216 229 E HA 0.130 4.474 4.350 -0.009 0.000 0.192 229 E C -0.106 176.733 176.600 0.398 0.000 0.973 229 E CA 0.633 57.218 56.400 0.308 0.000 0.851 229 E CB 0.337 30.157 29.700 0.201 0.000 0.804 229 E HN 0.740 nan 8.360 nan 0.000 0.477 230 S N -0.883 115.066 115.700 0.416 0.000 2.588 230 S HA 0.554 5.019 4.470 -0.009 0.000 0.269 230 S C -2.095 172.835 174.600 0.550 0.000 1.157 230 S CA -1.070 57.335 58.200 0.342 0.000 0.824 230 S CB 1.754 65.082 63.200 0.213 0.000 1.126 230 S HN 0.212 nan 8.310 nan 0.000 0.464 231 W N 1.726 123.202 121.300 0.292 0.000 3.953 231 W HA 0.623 5.279 4.660 -0.006 0.000 0.286 231 W C -1.711 175.068 176.519 0.433 0.000 1.256 231 W CA -0.040 57.572 57.345 0.445 0.000 1.244 231 W CB 1.183 30.980 29.460 0.562 0.000 1.262 231 W HN 1.356 nan 8.180 nan 0.000 0.522 232 S N 4.651 120.525 115.700 0.291 0.000 2.549 232 S HA 0.888 5.353 4.470 -0.009 0.000 0.280 232 S C -1.637 172.810 174.600 -0.255 0.000 1.109 232 S CA -0.641 57.496 58.200 -0.105 0.000 0.905 232 S CB 2.605 65.789 63.200 -0.027 0.000 1.081 232 S HN 0.749 nan 8.310 nan 0.000 0.477 233 F N 1.000 120.417 119.950 -0.887 0.000 2.619 233 F HA 0.749 5.271 4.527 -0.010 0.000 0.308 233 F C -0.857 174.535 175.800 -0.679 0.000 1.097 233 F CA 0.021 57.548 58.000 -0.789 0.000 0.953 233 F CB 2.274 40.569 39.000 -1.175 0.000 1.287 233 F HN 0.904 nan 8.300 nan 0.000 0.446 234 T N 3.119 117.075 114.554 -0.995 0.000 3.041 234 T HA 0.640 4.985 4.350 -0.009 0.000 0.321 234 T C -1.772 172.562 174.700 -0.611 0.000 1.184 234 T CA -0.226 61.526 62.100 -0.580 0.000 1.050 234 T CB 0.949 69.626 68.868 -0.318 0.000 1.159 234 T HN 1.045 nan 8.240 nan 0.000 0.469 235 S N 2.627 118.181 115.700 -0.243 0.000 2.541 235 S HA 0.837 5.302 4.470 -0.009 0.000 0.280 235 S C -1.031 173.581 174.600 0.021 0.000 1.112 235 S CA -0.694 57.481 58.200 -0.041 0.000 0.925 235 S CB 2.099 65.392 63.200 0.156 0.000 1.067 235 S HN 0.735 nan 8.310 nan 0.000 0.479 236 T N 3.118 117.690 114.554 0.029 0.000 3.011 236 T HA 0.397 4.742 4.350 -0.009 0.000 0.303 236 T C -0.410 174.286 174.700 -0.006 0.000 0.997 236 T CA -0.596 61.508 62.100 0.007 0.000 1.007 236 T CB 0.858 69.718 68.868 -0.012 0.000 1.017 236 T HN 0.676 nan 8.240 nan 0.000 0.443 237 L N 3.949 125.144 121.223 -0.048 0.000 2.455 237 L HA 0.416 4.751 4.340 -0.009 0.000 0.272 237 L C -0.453 176.339 176.870 -0.129 0.000 1.174 237 L CA -0.102 54.668 54.840 -0.116 0.000 0.869 237 L CB 0.267 42.194 42.059 -0.219 0.000 1.130 237 L HN 0.422 nan 8.230 nan 0.000 0.474 238 L N 3.624 124.773 121.223 -0.123 0.000 2.381 238 L HA 0.395 4.730 4.340 -0.009 0.000 0.268 238 L C -0.985 175.818 176.870 -0.112 0.000 0.997 238 L CA -0.856 53.929 54.840 -0.092 0.000 0.818 238 L CB 1.938 43.981 42.059 -0.027 0.000 1.310 238 L HN 0.314 nan 8.230 nan 0.000 0.416 239 Y N 0.911 121.207 120.300 -0.006 0.000 2.436 239 Y HA 0.208 4.753 4.550 -0.009 0.000 0.336 239 Y C 0.447 176.340 175.900 -0.012 0.000 1.049 239 Y CA 0.111 58.209 58.100 -0.003 0.000 1.294 239 Y CB 0.876 39.335 38.460 -0.002 0.000 1.179 239 Y HN 0.367 nan 8.280 nan 0.000 0.520 240 T N 3.667 118.292 114.554 0.118 0.000 2.864 240 T HA 0.793 5.138 4.350 -0.009 0.000 0.310 240 T C -0.365 174.365 174.700 0.049 0.000 1.040 240 T CA -0.690 61.441 62.100 0.053 0.000 0.977 240 T CB 0.636 69.506 68.868 0.004 0.000 0.976 240 T HN 0.739 nan 8.240 nan 0.000 0.459 241 A N 0.000 122.843 122.820 0.038 0.000 2.254 241 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 241 A CA 0.000 52.051 52.037 0.024 0.000 0.836 241 A CB 0.000 19.020 19.000 0.033 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486