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 2pht_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 0.000 176.324 176.300 0.040 0.000 2.045 2 D CA 0.000 54.031 54.000 0.052 0.000 0.868 2 D CB 0.000 40.815 40.800 0.026 0.000 0.688 3 S N 0.425 116.167 115.700 0.069 0.000 2.536 3 S HA 0.805 5.269 4.470 -0.009 0.000 0.287 3 S C -1.181 173.480 174.600 0.100 0.000 1.101 3 S CA -0.790 57.450 58.200 0.065 0.000 0.950 3 S CB 2.870 66.092 63.200 0.036 0.000 1.056 3 S HN 0.142 nan 8.310 nan 0.000 0.481 4 L N 1.576 122.868 121.223 0.115 0.000 2.472 4 L HA 0.876 5.211 4.340 -0.009 0.000 0.260 4 L C -1.105 175.825 176.870 0.099 0.000 0.963 4 L CA 0.178 55.111 54.840 0.155 0.000 0.829 4 L CB 2.110 44.320 42.059 0.251 0.000 1.348 4 L HN 1.191 nan 8.230 nan 0.000 0.408 5 S N 2.775 118.507 115.700 0.053 0.000 2.537 5 S HA 0.922 5.387 4.470 -0.009 0.000 0.270 5 S C -1.109 173.435 174.600 -0.094 0.000 1.142 5 S CA -0.610 57.521 58.200 -0.116 0.000 0.870 5 S CB 1.564 64.688 63.200 -0.127 0.000 1.112 5 S HN 1.084 nan 8.310 nan 0.000 0.466 6 F N -1.457 118.357 119.950 -0.226 0.000 2.654 6 F HA 0.946 5.467 4.527 -0.010 0.000 0.308 6 F C -0.422 175.149 175.800 -0.381 0.000 1.108 6 F CA -0.714 57.057 58.000 -0.381 0.000 0.957 6 F CB 1.188 39.772 39.000 -0.693 0.000 1.309 6 F HN 0.963 nan 8.300 nan 0.000 0.446 7 G N 1.319 110.031 108.800 -0.147 0.000 2.732 7 G HA2 0.610 4.565 3.960 -0.009 0.000 0.295 7 G HA3 0.610 4.565 3.960 -0.009 0.000 0.295 7 G C -2.363 172.415 174.900 -0.202 0.000 1.456 7 G CA -0.689 44.342 45.100 -0.115 0.000 1.050 7 G HN 0.503 nan 8.290 nan 0.000 0.525 8 F N 2.988 122.909 119.950 -0.048 0.000 2.311 8 F HA 0.363 4.884 4.527 -0.008 0.000 0.371 8 F C -1.633 174.021 175.800 -0.242 0.000 1.083 8 F CA -2.251 55.605 58.000 -0.240 0.000 1.113 8 F CB 2.665 41.283 39.000 -0.637 0.000 1.349 8 F HN 0.294 nan 8.300 nan 0.000 0.470 9 P HA -0.051 nan 4.420 nan 0.000 0.218 9 P C 0.256 177.547 177.300 -0.015 0.000 1.149 9 P CA 1.281 64.387 63.100 0.009 0.000 0.817 9 P CB 0.262 31.966 31.700 0.007 0.000 0.785 10 T N -5.132 109.372 114.554 -0.083 0.000 2.754 10 T HA 0.545 4.890 4.350 -0.009 0.000 0.296 10 T C -1.218 173.360 174.700 -0.204 0.000 1.205 10 T CA -0.698 61.369 62.100 -0.055 0.000 1.009 10 T CB 0.883 69.787 68.868 0.060 0.000 1.368 10 T HN -0.308 nan 8.240 nan 0.000 0.509 11 F N 1.440 121.506 119.950 0.194 0.000 2.453 11 F HA 0.480 5.001 4.527 -0.010 0.000 0.358 11 F C -2.566 173.334 175.800 0.166 0.000 1.129 11 F CA -2.130 55.992 58.000 0.203 0.000 1.200 11 F CB 1.141 40.218 39.000 0.128 0.000 1.431 11 F HN 0.290 nan 8.300 nan 0.000 0.503 12 P HA 0.015 nan 4.420 nan 0.000 0.269 12 P C 0.866 178.294 177.300 0.213 0.000 1.217 12 P CA 0.228 63.449 63.100 0.202 0.000 0.783 12 P CB 0.815 32.609 31.700 0.157 0.000 0.898 13 S N -0.154 115.633 115.700 0.145 0.000 2.419 13 S HA -0.138 4.326 4.470 -0.009 0.000 0.233 13 S C 0.692 175.365 174.600 0.121 0.000 1.016 13 S CA 0.932 59.200 58.200 0.113 0.000 0.974 13 S CB -0.948 62.289 63.200 0.061 0.000 0.786 13 S HN 0.587 nan 8.310 nan 0.000 0.492 14 D N 2.144 122.620 120.400 0.127 0.000 2.483 14 D HA 0.217 4.852 4.640 -0.009 0.000 0.220 14 D C -0.337 176.065 176.300 0.171 0.000 1.173 14 D CA -0.301 53.772 54.000 0.122 0.000 0.964 14 D CB 0.069 40.922 40.800 0.089 0.000 1.046 14 D HN 0.145 nan 8.370 nan 0.000 0.517 15 Q N 1.443 121.377 119.800 0.224 0.000 2.230 15 Q HA 0.276 4.610 4.340 -0.009 0.000 0.253 15 Q C 0.640 176.758 176.000 0.196 0.000 0.919 15 Q CA -0.562 55.407 55.803 0.277 0.000 0.908 15 Q CB 2.440 31.424 28.738 0.409 0.000 1.245 15 Q HN 0.310 nan 8.270 nan 0.000 0.437 16 K N 0.748 121.233 120.400 0.142 0.000 2.424 16 K HA 0.183 4.498 4.320 -0.009 0.000 0.198 16 K C 0.262 176.847 176.600 -0.024 0.000 1.190 16 K CA 0.256 56.578 56.287 0.058 0.000 0.935 16 K CB 0.726 33.246 32.500 0.034 0.000 1.087 16 K HN 0.398 nan 8.250 nan 0.000 0.524 17 N N 1.059 119.731 118.700 -0.047 0.000 2.273 17 N HA 0.175 4.910 4.740 -0.009 0.000 0.231 17 N C -0.354 174.947 175.510 -0.348 0.000 1.134 17 N CA 0.086 52.965 53.050 -0.284 0.000 0.856 17 N CB 0.974 39.172 38.487 -0.483 0.000 1.068 17 N HN 0.064 nan 8.380 nan 0.000 0.510 18 L N 1.014 122.107 121.223 -0.216 0.000 2.341 18 L HA 0.553 4.887 4.340 -0.009 0.000 0.278 18 L C -0.090 176.471 176.870 -0.515 0.000 1.005 18 L CA -0.677 53.928 54.840 -0.392 0.000 0.818 18 L CB 2.250 43.963 42.059 -0.577 0.000 1.259 18 L HN -0.161 nan 8.230 nan 0.000 0.418 19 I N 2.982 123.289 120.570 -0.438 0.000 2.297 19 I HA 0.250 4.415 4.170 -0.009 0.000 0.291 19 I C -0.707 175.200 176.117 -0.350 0.000 1.033 19 I CA -0.218 60.908 61.300 -0.290 0.000 1.253 19 I CB 0.640 38.541 38.000 -0.165 0.000 1.396 19 I HN 0.320 nan 8.210 nan 0.000 0.476 20 F N 5.129 125.059 119.950 -0.033 0.000 2.404 20 F HA 0.435 4.957 4.527 -0.009 0.000 0.345 20 F C 0.461 176.240 175.800 -0.035 0.000 1.110 20 F CA -0.322 57.655 58.000 -0.038 0.000 1.130 20 F CB 0.989 39.964 39.000 -0.042 0.000 1.129 20 F HN 0.386 nan 8.300 nan 0.000 0.500 21 Q N 1.505 121.387 119.800 0.136 0.000 2.397 21 Q HA 0.622 4.957 4.340 -0.009 0.000 0.275 21 Q C 0.377 176.401 176.000 0.041 0.000 1.090 21 Q CA -0.623 55.216 55.803 0.061 0.000 0.809 21 Q CB 2.617 31.367 28.738 0.021 0.000 1.362 21 Q HN 0.894 nan 8.270 nan 0.000 0.431 22 G N 2.109 110.917 108.800 0.012 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 -0.187 174.709 174.900 -0.006 0.000 1.175 22 G CA 0.261 45.357 45.100 -0.008 0.000 0.962 22 G HN 0.742 nan 8.290 nan 0.000 0.560 23 D N 1.905 122.295 120.400 -0.016 0.000 2.340 23 D HA 0.427 5.062 4.640 -0.009 0.000 0.217 23 D C 1.380 177.664 176.300 -0.027 0.000 1.081 23 D CA 0.799 54.783 54.000 -0.025 0.000 0.842 23 D CB 0.015 40.798 40.800 -0.027 0.000 0.934 23 D HN 0.863 nan 8.370 nan 0.000 0.511 24 A N 1.619 124.443 122.820 0.007 0.000 2.520 24 A HA 0.277 4.592 4.320 -0.009 0.000 0.245 24 A C 0.512 178.056 177.584 -0.066 0.000 1.072 24 A CA 0.248 52.304 52.037 0.031 0.000 0.761 24 A CB 0.131 19.215 19.000 0.140 0.000 1.004 24 A HN 0.246 nan 8.150 nan 0.000 0.499 25 Q N 1.526 121.247 119.800 -0.131 0.000 2.575 25 Q HA 0.612 4.947 4.340 -0.009 0.000 0.290 25 Q C -1.486 174.397 176.000 -0.195 0.000 0.963 25 Q CA -1.059 54.550 55.803 -0.322 0.000 0.783 25 Q CB 0.885 29.472 28.738 -0.252 0.000 1.467 25 Q HN 0.424 nan 8.270 nan 0.000 0.402 26 I N 1.357 121.794 120.570 -0.221 0.000 2.428 26 I HA 0.453 4.618 4.170 -0.009 0.000 0.289 26 I C -0.340 175.754 176.117 -0.037 0.000 1.019 26 I CA -0.126 61.136 61.300 -0.063 0.000 1.351 26 I CB 0.760 38.768 38.000 0.013 0.000 1.412 26 I HN 0.650 nan 8.210 nan 0.000 0.513 27 K N 4.655 125.060 120.400 0.008 0.000 2.561 27 K HA 0.262 4.576 4.320 -0.009 0.000 0.254 27 K C -0.563 176.066 176.600 0.048 0.000 0.942 27 K CA -0.694 55.603 56.287 0.017 0.000 0.818 27 K CB 1.662 34.163 32.500 0.001 0.000 1.306 27 K HN 0.594 nan 8.250 nan 0.000 0.435 28 N N 3.038 121.769 118.700 0.052 0.000 2.738 28 N HA -0.224 4.511 4.740 -0.009 0.000 0.249 28 N C -0.791 174.777 175.510 0.096 0.000 1.047 28 N CA 0.264 53.353 53.050 0.065 0.000 0.707 28 N CB -0.760 37.760 38.487 0.056 0.000 0.937 28 N HN 0.794 nan 8.380 nan 0.000 0.545 29 N N -2.863 115.908 118.700 0.119 0.000 2.714 29 N HA -0.235 4.499 4.740 -0.009 0.000 0.250 29 N C -0.307 175.352 175.510 0.248 0.000 1.117 29 N CA 1.536 54.690 53.050 0.174 0.000 0.719 29 N CB -1.033 37.537 38.487 0.139 0.000 1.081 29 N HN 0.711 nan 8.380 nan 0.000 0.557 30 A N -1.000 121.946 122.820 0.210 0.000 2.527 30 A HA 0.730 5.045 4.320 -0.009 0.000 0.293 30 A C -0.299 177.319 177.584 0.056 0.000 1.117 30 A CA -0.523 51.644 52.037 0.216 0.000 0.723 30 A CB 1.845 20.934 19.000 0.149 0.000 1.313 30 A HN -0.024 nan 8.150 nan 0.000 0.411 31 V N 2.456 122.288 119.914 -0.136 0.000 2.364 31 V HA 0.279 4.394 4.120 -0.009 0.000 0.272 31 V C -0.520 175.499 176.094 -0.124 0.000 1.036 31 V CA -0.455 61.698 62.300 -0.245 0.000 0.880 31 V CB 1.118 32.584 31.823 -0.595 0.000 0.991 31 V HN 0.766 nan 8.190 nan 0.000 0.460 32 Q N 4.955 124.718 119.800 -0.061 0.000 2.406 32 Q HA 0.362 4.697 4.340 -0.009 0.000 0.242 32 Q C 0.893 176.883 176.000 -0.017 0.000 1.036 32 Q CA -0.124 55.669 55.803 -0.017 0.000 0.904 32 Q CB 1.475 30.210 28.738 -0.006 0.000 1.244 32 Q HN 0.700 nan 8.270 nan 0.000 0.478 33 L N 0.861 122.078 121.223 -0.011 0.000 2.083 33 L HA -0.113 4.222 4.340 -0.009 0.000 0.209 33 L C 1.189 178.057 176.870 -0.003 0.000 1.083 33 L CA 1.181 56.009 54.840 -0.021 0.000 0.752 33 L CB -0.242 41.784 42.059 -0.056 0.000 0.899 33 L HN 0.470 nan 8.230 nan 0.000 0.433 34 T N -2.686 111.902 114.554 0.057 0.000 2.925 34 T HA 0.283 4.628 4.350 -0.009 0.000 0.285 34 T C -0.248 174.481 174.700 0.047 0.000 1.021 34 T CA -0.926 61.214 62.100 0.066 0.000 1.042 34 T CB 2.294 71.276 68.868 0.189 0.000 1.037 34 T HN -0.042 nan 8.240 nan 0.000 0.481 35 K N 1.253 121.663 120.400 0.017 0.000 2.436 35 K HA 0.313 4.628 4.320 -0.009 0.000 0.275 35 K C -0.066 176.530 176.600 -0.007 0.000 0.999 35 K CA -0.107 56.176 56.287 -0.007 0.000 0.980 35 K CB 0.127 32.612 32.500 -0.026 0.000 0.919 35 K HN 0.949 nan 8.250 nan 0.000 0.484 36 T N 0.312 114.855 114.554 -0.018 0.000 2.903 36 T HA 0.289 4.633 4.350 -0.009 0.000 0.299 36 T C -0.630 174.050 174.700 -0.033 0.000 1.093 36 T CA -1.105 60.983 62.100 -0.020 0.000 1.002 36 T CB 1.407 70.274 68.868 -0.002 0.000 1.127 36 T HN 0.655 nan 8.240 nan 0.000 0.488 37 D N 0.945 121.321 120.400 -0.040 0.000 2.440 37 D HA 0.315 4.950 4.640 -0.009 0.000 0.269 37 D C 1.395 177.680 176.300 -0.026 0.000 1.249 37 D CA -0.582 53.395 54.000 -0.039 0.000 1.055 37 D CB -0.169 40.603 40.800 -0.047 0.000 1.104 37 D HN 0.352 nan 8.370 nan 0.000 0.561 38 S N -0.703 114.983 115.700 -0.024 0.000 2.402 38 S HA -0.181 4.283 4.470 -0.009 0.000 0.233 38 S C 1.148 175.741 174.600 -0.010 0.000 1.030 38 S CA 1.281 59.471 58.200 -0.017 0.000 1.003 38 S CB -0.738 62.453 63.200 -0.016 0.000 0.813 38 S HN 0.672 nan 8.310 nan 0.000 0.477 39 N N 0.379 119.074 118.700 -0.009 0.000 2.320 39 N HA 0.206 4.941 4.740 -0.009 0.000 0.237 39 N C 0.791 176.303 175.510 0.003 0.000 1.129 39 N CA 0.618 53.667 53.050 -0.002 0.000 0.854 39 N CB 0.137 38.624 38.487 -0.000 0.000 1.083 39 N HN 0.371 nan 8.380 nan 0.000 0.504 40 G N 0.650 109.451 108.800 0.001 0.000 2.179 40 G HA2 -0.301 3.654 3.960 -0.009 0.000 0.257 40 G HA3 -0.301 3.654 3.960 -0.009 0.000 0.257 40 G C -0.573 174.335 174.900 0.013 0.000 1.010 40 G CA -0.036 45.069 45.100 0.008 0.000 0.736 40 G HN 0.504 nan 8.290 nan 0.000 0.513 41 N N 1.305 120.008 118.700 0.005 0.000 2.473 41 N HA 0.563 5.298 4.740 -0.009 0.000 0.291 41 N C -2.045 173.464 175.510 -0.002 0.000 1.083 41 N CA -1.508 51.550 53.050 0.015 0.000 0.951 41 N CB 1.833 40.325 38.487 0.010 0.000 1.164 41 N HN 0.122 nan 8.380 nan 0.000 0.480 42 P HA 0.035 nan 4.420 nan 0.000 0.271 42 P C -0.660 176.534 177.300 -0.176 0.000 1.216 42 P CA -0.263 62.860 63.100 0.037 0.000 0.776 42 P CB 0.847 32.664 31.700 0.194 0.000 0.881 43 V N -0.441 119.350 119.914 -0.206 0.000 3.046 43 V HA 0.891 5.006 4.120 -0.009 0.000 0.316 43 V C -0.097 175.822 176.094 -0.292 0.000 1.104 43 V CA -1.310 60.756 62.300 -0.390 0.000 1.006 43 V CB 1.262 32.958 31.823 -0.211 0.000 1.058 43 V HN 0.705 nan 8.190 nan 0.000 0.440 44 A N 0.899 123.532 122.820 -0.313 0.000 2.257 44 A HA 0.685 5.000 4.320 -0.009 0.000 0.289 44 A C 0.781 178.345 177.584 -0.034 0.000 1.095 44 A CA 0.187 52.188 52.037 -0.061 0.000 0.836 44 A CB 0.169 19.169 19.000 0.000 0.000 1.111 44 A HN 2.174 nan 8.150 nan 0.000 0.497 45 S N -0.782 114.919 115.700 0.003 0.000 3.572 45 S HA -0.115 4.350 4.470 -0.009 0.000 0.394 45 S C -0.036 174.555 174.600 -0.015 0.000 0.923 45 S CA 1.133 59.328 58.200 -0.008 0.000 1.291 45 S CB -1.678 61.513 63.200 -0.016 0.000 0.914 45 S HN 1.595 nan 8.310 nan 0.000 0.545 46 T N 0.332 114.883 114.554 -0.006 0.000 2.912 46 T HA 0.688 5.032 4.350 -0.009 0.000 0.299 46 T C -0.750 173.935 174.700 -0.026 0.000 1.052 46 T CA -0.446 61.646 62.100 -0.014 0.000 0.996 46 T CB 1.597 70.462 68.868 -0.005 0.000 1.070 46 T HN 0.263 nan 8.240 nan 0.000 0.465 47 V N 2.502 122.392 119.914 -0.040 0.000 2.925 47 V HA 0.965 5.080 4.120 -0.009 0.000 0.311 47 V C 0.377 176.435 176.094 -0.060 0.000 1.104 47 V CA -0.474 61.786 62.300 -0.066 0.000 0.954 47 V CB 2.069 33.851 31.823 -0.069 0.000 1.022 47 V HN 1.239 nan 8.190 nan 0.000 0.427 48 G N 2.985 111.739 108.800 -0.077 0.000 2.720 48 G HA2 0.799 4.754 3.960 -0.009 0.000 0.295 48 G HA3 0.799 4.754 3.960 -0.009 0.000 0.295 48 G C -1.657 173.212 174.900 -0.052 0.000 1.437 48 G CA -0.797 44.276 45.100 -0.045 0.000 0.886 48 G HN 0.617 nan 8.290 nan 0.000 0.509 49 R N -0.404 120.092 120.500 -0.006 0.000 2.734 49 R HA 0.707 5.041 4.340 -0.009 0.000 0.271 49 R C -0.991 175.331 176.300 0.037 0.000 1.021 49 R CA -0.964 55.150 56.100 0.023 0.000 0.893 49 R CB 2.416 32.733 30.300 0.028 0.000 1.244 49 R HN 0.778 nan 8.270 nan 0.000 0.464 50 I N -1.364 119.220 120.570 0.022 0.000 2.802 50 I HA 0.667 4.832 4.170 -0.009 0.000 0.298 50 I C -1.592 174.478 176.117 -0.079 0.000 1.176 50 I CA -1.310 59.925 61.300 -0.108 0.000 1.025 50 I CB 2.083 39.948 38.000 -0.226 0.000 1.243 50 I HN 0.273 nan 8.210 nan 0.000 0.424 51 L N 4.153 125.307 121.223 -0.115 0.000 2.434 51 L HA 0.515 4.850 4.340 -0.009 0.000 0.260 51 L C -0.756 176.129 176.870 0.025 0.000 0.983 51 L CA -0.315 54.486 54.840 -0.065 0.000 0.820 51 L CB 1.816 43.801 42.059 -0.124 0.000 1.361 51 L HN 0.549 nan 8.230 nan 0.000 0.410 52 F N 0.622 120.569 119.950 -0.005 0.000 2.443 52 F HA 0.238 4.760 4.527 -0.009 0.000 0.353 52 F C 1.654 177.374 175.800 -0.134 0.000 1.101 52 F CA 0.463 58.395 58.000 -0.114 0.000 1.226 52 F CB 1.503 40.314 39.000 -0.315 0.000 1.140 52 F HN 0.720 nan 8.300 nan 0.000 0.557 53 S N 4.125 119.398 115.700 -0.712 0.000 2.368 53 S HA -0.015 4.450 4.470 -0.009 0.000 0.225 53 S C 1.045 175.459 174.600 -0.311 0.000 1.030 53 S CA 0.427 58.351 58.200 -0.461 0.000 0.999 53 S CB -0.807 62.112 63.200 -0.469 0.000 0.844 53 S HN 0.812 nan 8.310 nan 0.000 0.459 54 A N 2.118 124.727 122.820 -0.353 0.000 2.450 54 A HA 0.355 4.670 4.320 -0.009 0.000 0.255 54 A C 0.244 177.913 177.584 0.142 0.000 1.096 54 A CA -0.443 51.591 52.037 -0.005 0.000 0.778 54 A CB 0.008 19.122 19.000 0.189 0.000 1.031 54 A HN 0.614 nan 8.150 nan 0.000 0.494 55 Q N 0.948 120.828 119.800 0.133 0.000 2.327 55 Q HA 0.389 4.723 4.340 -0.009 0.000 0.254 55 Q C -0.668 175.563 176.000 0.385 0.000 0.952 55 Q CA -0.318 55.619 55.803 0.223 0.000 0.884 55 Q CB 1.396 30.249 28.738 0.192 0.000 1.224 55 Q HN 0.528 nan 8.270 nan 0.000 0.422 56 V N 2.227 122.315 119.914 0.289 0.000 2.439 56 V HA 0.072 4.187 4.120 -0.009 0.000 0.282 56 V C -0.177 175.969 176.094 0.086 0.000 1.039 56 V CA -0.444 61.985 62.300 0.215 0.000 0.913 56 V CB 1.016 32.906 31.823 0.112 0.000 0.983 56 V HN 0.739 nan 8.190 nan 0.000 0.460 57 H N 4.251 123.130 119.070 -0.319 0.000 3.008 57 H HA 0.166 4.717 4.556 -0.007 0.000 0.268 57 H C 0.790 175.897 175.328 -0.368 0.000 1.323 57 H CA -0.687 54.827 56.048 -0.889 0.000 1.401 57 H CB 0.958 29.997 29.762 -1.205 0.000 1.556 57 H HN 0.631 nan 8.280 nan 0.000 0.502 58 L N 7.004 128.172 121.223 -0.091 0.000 2.109 58 L HA 0.025 4.360 4.340 -0.009 0.000 0.207 58 L C -0.066 176.907 176.870 0.171 0.000 1.086 58 L CA 0.899 55.802 54.840 0.104 0.000 0.760 58 L CB 0.064 42.256 42.059 0.221 0.000 0.910 58 L HN 0.618 nan 8.230 nan 0.000 0.437 59 W N -1.266 119.902 121.300 -0.220 0.000 3.146 59 W HA 0.491 5.148 4.660 -0.005 0.000 0.319 59 W C -1.229 175.102 176.519 -0.312 0.000 1.258 59 W CA -0.996 56.207 57.345 -0.237 0.000 1.189 59 W CB 0.582 29.995 29.460 -0.078 0.000 1.412 59 W HN -0.078 nan 8.180 nan 0.000 0.567 60 E N 1.199 121.333 120.200 -0.112 0.000 2.255 60 E HA 0.379 4.724 4.350 -0.009 0.000 0.256 60 E C 0.960 177.607 176.600 0.080 0.000 0.887 60 E CA 0.164 56.464 56.400 -0.167 0.000 0.782 60 E CB 1.800 31.343 29.700 -0.261 0.000 1.214 60 E HN 0.601 nan 8.360 nan 0.000 0.417 61 K N 1.915 122.349 120.400 0.057 0.000 2.057 61 K HA -0.176 4.139 4.320 -0.009 0.000 0.207 61 K C 1.913 178.599 176.600 0.143 0.000 1.049 61 K CA 2.276 58.690 56.287 0.211 0.000 0.931 61 K CB -1.092 31.505 32.500 0.161 0.000 0.714 61 K HN 0.610 nan 8.250 nan 0.000 0.440 62 S N 1.137 116.892 115.700 0.092 0.000 2.356 62 S HA -0.184 4.281 4.470 -0.009 0.000 0.223 62 S C 2.331 176.993 174.600 0.103 0.000 1.032 62 S CA 2.007 60.261 58.200 0.090 0.000 1.005 62 S CB -0.618 62.630 63.200 0.080 0.000 0.867 62 S HN 0.900 nan 8.310 nan 0.000 0.449 63 S N 0.376 116.132 115.700 0.095 0.000 2.558 63 S HA 0.488 4.952 4.470 -0.009 0.000 0.217 63 S C 1.248 175.935 174.600 0.145 0.000 0.975 63 S CA 0.891 59.171 58.200 0.132 0.000 0.912 63 S CB -0.777 62.470 63.200 0.078 0.000 0.776 63 S HN 1.704 nan 8.310 nan 0.000 0.526 64 S N 0.454 116.225 115.700 0.119 0.000 3.635 64 S HA -0.206 4.259 4.470 -0.009 0.000 0.328 64 S C 0.244 174.886 174.600 0.070 0.000 1.135 64 S CA 0.890 59.166 58.200 0.126 0.000 0.942 64 S CB -2.116 61.166 63.200 0.137 0.000 0.930 64 S HN 0.739 nan 8.310 nan 0.000 0.512 65 R N -0.350 120.136 120.500 -0.023 0.000 2.598 65 R HA 0.777 5.112 4.340 -0.009 0.000 0.279 65 R C -0.372 175.913 176.300 -0.025 0.000 0.984 65 R CA -0.741 55.272 56.100 -0.146 0.000 0.999 65 R CB 1.681 31.732 30.300 -0.415 0.000 1.114 65 R HN 0.238 nan 8.270 nan 0.000 0.493 66 V N 1.199 121.105 119.914 -0.012 0.000 2.789 66 V HA 0.496 4.611 4.120 -0.009 0.000 0.311 66 V C -0.242 175.899 176.094 0.078 0.000 1.073 66 V CA -1.092 61.268 62.300 0.099 0.000 0.921 66 V CB 1.908 33.814 31.823 0.139 0.000 1.009 66 V HN 0.946 nan 8.190 nan 0.000 0.426 67 A N 2.946 125.861 122.820 0.158 0.000 2.340 67 A HA 0.518 4.833 4.320 -0.009 0.000 0.268 67 A C 0.111 177.855 177.584 0.268 0.000 1.100 67 A CA -0.274 51.865 52.037 0.170 0.000 0.803 67 A CB 0.249 19.368 19.000 0.197 0.000 1.043 67 A HN 0.828 nan 8.150 nan 0.000 0.488 68 N N 1.410 120.186 118.700 0.127 0.000 2.419 68 N HA 0.558 5.293 4.740 -0.009 0.000 0.277 68 N C -1.306 174.260 175.510 0.094 0.000 1.006 68 N CA -0.187 52.876 53.050 0.022 0.000 0.923 68 N CB 0.724 39.166 38.487 -0.076 0.000 1.140 68 N HN 0.498 nan 8.380 nan 0.000 0.488 69 F N 0.824 120.805 119.950 0.052 0.000 2.603 69 F HA 0.555 5.077 4.527 -0.008 0.000 0.317 69 F C -0.809 174.893 175.800 -0.163 0.000 1.066 69 F CA -1.018 56.898 58.000 -0.141 0.000 0.941 69 F CB 1.391 40.331 39.000 -0.100 0.000 1.291 69 F HN 0.385 nan 8.300 nan 0.000 0.472 70 Q N 1.752 121.490 119.800 -0.103 0.000 2.271 70 Q HA 0.525 4.860 4.340 -0.009 0.000 0.268 70 Q C -1.968 173.951 176.000 -0.135 0.000 1.021 70 Q CA -0.579 55.175 55.803 -0.081 0.000 0.802 70 Q CB 2.205 30.864 28.738 -0.131 0.000 1.282 70 Q HN 0.967 nan 8.270 nan 0.000 0.431 71 S N 3.362 119.112 115.700 0.083 0.000 2.605 71 S HA 0.370 4.835 4.470 -0.009 0.000 0.308 71 S C -1.456 173.273 174.600 0.215 0.000 1.113 71 S CA -0.415 57.918 58.200 0.222 0.000 1.049 71 S CB 1.501 64.794 63.200 0.156 0.000 1.001 71 S HN 0.679 nan 8.310 nan 0.000 0.480 72 Q N 4.062 124.042 119.800 0.300 0.000 2.333 72 Q HA 0.717 5.052 4.340 -0.009 0.000 0.267 72 Q C -1.442 174.831 176.000 0.455 0.000 1.012 72 Q CA -0.770 55.137 55.803 0.173 0.000 0.824 72 Q CB 1.029 29.817 28.738 0.084 0.000 1.290 72 Q HN 0.716 nan 8.270 nan 0.000 0.449 73 F N -0.307 119.805 119.950 0.270 0.000 2.713 73 F HA 0.732 5.253 4.527 -0.009 0.000 0.311 73 F C -1.448 174.455 175.800 0.172 0.000 1.141 73 F CA -0.969 57.206 58.000 0.291 0.000 0.939 73 F CB 1.129 40.337 39.000 0.348 0.000 1.325 73 F HN 0.379 nan 8.300 nan 0.000 0.453 74 S N 1.157 117.094 115.700 0.396 0.000 2.541 74 S HA 0.913 5.378 4.470 -0.009 0.000 0.280 74 S C -1.329 173.449 174.600 0.296 0.000 1.112 74 S CA -0.614 57.703 58.200 0.196 0.000 0.925 74 S CB 2.029 65.279 63.200 0.084 0.000 1.067 74 S HN 1.486 nan 8.310 nan 0.000 0.479 75 F N -0.703 119.295 119.950 0.080 0.000 2.685 75 F HA 0.918 5.440 4.527 -0.009 0.000 0.315 75 F C -0.838 175.007 175.800 0.075 0.000 1.126 75 F CA -0.735 57.296 58.000 0.051 0.000 0.950 75 F CB 1.289 40.291 39.000 0.003 0.000 1.360 75 F HN 0.849 nan 8.300 nan 0.000 0.469 76 S N 1.312 117.156 115.700 0.241 0.000 2.546 76 S HA 0.850 5.315 4.470 -0.009 0.000 0.274 76 S C -1.653 173.102 174.600 0.258 0.000 1.121 76 S CA -0.862 57.430 58.200 0.154 0.000 0.887 76 S CB 1.774 65.032 63.200 0.096 0.000 1.094 76 S HN 0.879 nan 8.310 nan 0.000 0.474 77 L N 1.274 122.626 121.223 0.216 0.000 2.346 77 L HA 0.895 5.230 4.340 -0.009 0.000 0.276 77 L C 0.014 176.923 176.870 0.064 0.000 1.006 77 L CA -0.770 54.149 54.840 0.133 0.000 0.817 77 L CB 1.820 43.994 42.059 0.191 0.000 1.272 77 L HN 0.983 nan 8.230 nan 0.000 0.421 78 K N 1.105 121.516 120.400 0.019 0.000 2.468 78 K HA 0.802 5.116 4.320 -0.009 0.000 0.252 78 K C -1.026 175.583 176.600 0.014 0.000 0.932 78 K CA -0.622 55.678 56.287 0.022 0.000 0.794 78 K CB 2.186 34.706 32.500 0.034 0.000 1.241 78 K HN 0.540 nan 8.250 nan 0.000 0.428 79 S N 2.232 117.939 115.700 0.012 0.000 2.543 79 S HA 0.623 5.087 4.470 -0.009 0.000 0.271 79 S C -2.240 172.363 174.600 0.004 0.000 1.148 79 S CA -0.836 57.370 58.200 0.009 0.000 0.914 79 S CB 1.912 65.083 63.200 -0.049 0.000 1.096 79 S HN 0.435 nan 8.310 nan 0.000 0.471 80 P HA 0.094 nan 4.420 nan 0.000 0.221 80 P C 1.155 178.448 177.300 -0.011 0.000 1.150 80 P CA 1.161 64.280 63.100 0.031 0.000 0.800 80 P CB -0.089 31.663 31.700 0.088 0.000 0.787 81 L N -1.058 120.122 121.223 -0.072 0.000 2.776 81 L HA 0.679 5.013 4.340 -0.009 0.000 0.165 81 L C 2.032 178.862 176.870 -0.066 0.000 1.145 81 L CA 1.128 55.907 54.840 -0.101 0.000 1.230 81 L CB -1.658 40.267 42.059 -0.224 0.000 2.044 81 L HN 0.093 nan 8.230 nan 0.000 0.484 82 S N -1.407 114.256 115.700 -0.062 0.000 2.648 82 S HA 0.238 4.703 4.470 -0.009 0.000 0.270 82 S C 0.697 175.289 174.600 -0.014 0.000 1.082 82 S CA 0.481 58.662 58.200 -0.031 0.000 1.116 82 S CB -0.136 63.053 63.200 -0.019 0.000 1.040 82 S HN 1.066 nan 8.310 nan 0.000 0.572 83 N N 1.663 120.352 118.700 -0.017 0.000 2.990 83 N HA 0.502 5.236 4.740 -0.009 0.000 0.288 83 N C 0.148 175.679 175.510 0.034 0.000 1.624 83 N CA -0.280 52.797 53.050 0.045 0.000 0.961 83 N CB 0.599 39.131 38.487 0.076 0.000 1.259 83 N HN 0.218 nan 8.380 nan 0.000 0.489 84 G N -0.065 108.739 108.800 0.006 0.000 2.491 84 G HA2 0.554 4.509 3.960 -0.009 0.000 0.242 84 G HA3 0.554 4.509 3.960 -0.009 0.000 0.242 84 G C -0.489 174.457 174.900 0.077 0.000 1.266 84 G CA -0.242 44.839 45.100 -0.030 0.000 0.844 84 G HN 0.662 nan 8.290 nan 0.000 0.571 85 A N 0.988 123.828 122.820 0.034 0.000 2.566 85 A HA 0.713 5.028 4.320 -0.009 0.000 0.292 85 A C 0.193 177.913 177.584 0.227 0.000 1.112 85 A CA -0.576 51.524 52.037 0.104 0.000 0.707 85 A CB 1.504 20.373 19.000 -0.218 0.000 1.302 85 A HN 0.522 nan 8.150 nan 0.000 0.409 86 D N -0.502 120.072 120.400 0.290 0.000 2.454 86 D HA 0.392 5.027 4.640 -0.009 0.000 0.219 86 D C 0.676 177.172 176.300 0.326 0.000 1.081 86 D CA 1.504 55.652 54.000 0.248 0.000 0.867 86 D CB 1.259 42.151 40.800 0.152 0.000 1.054 86 D HN 1.154 nan 8.370 nan 0.000 0.500 87 G N 0.999 110.039 108.800 0.399 0.000 2.347 87 G HA2 0.138 4.093 3.960 -0.009 0.000 0.321 87 G HA3 0.138 4.093 3.960 -0.009 0.000 0.321 87 G C -1.862 173.099 174.900 0.102 0.000 1.412 87 G CA -0.791 44.514 45.100 0.342 0.000 0.990 87 G HN 0.086 nan 8.290 nan 0.000 0.637 88 I N 0.042 120.677 120.570 0.109 0.000 2.740 88 I HA 0.872 5.036 4.170 -0.009 0.000 0.303 88 I C -0.133 176.002 176.117 0.030 0.000 1.044 88 I CA -0.983 60.274 61.300 -0.073 0.000 1.064 88 I CB 1.977 39.806 38.000 -0.286 0.000 1.249 88 I HN 1.555 nan 8.210 nan 0.000 0.433 89 A N 5.505 128.338 122.820 0.023 0.000 2.488 89 A HA 0.566 4.881 4.320 -0.009 0.000 0.298 89 A C -1.643 175.980 177.584 0.064 0.000 1.044 89 A CA -0.418 51.683 52.037 0.107 0.000 0.693 89 A CB 1.143 20.149 19.000 0.010 0.000 1.272 89 A HN 0.624 nan 8.150 nan 0.000 0.402 90 F N 3.586 123.473 119.950 -0.105 0.000 2.404 90 F HA 0.757 5.278 4.527 -0.010 0.000 0.345 90 F C -0.786 174.934 175.800 -0.134 0.000 1.110 90 F CA -1.326 56.347 58.000 -0.545 0.000 1.130 90 F CB 0.602 39.307 39.000 -0.491 0.000 1.129 90 F HN 0.589 nan 8.300 nan 0.000 0.500 91 F N 5.139 124.327 119.950 -1.270 0.000 2.643 91 F HA 0.809 5.331 4.527 -0.007 0.000 0.314 91 F C -1.973 173.273 175.800 -0.923 0.000 1.096 91 F CA -2.182 55.272 58.000 -0.909 0.000 0.953 91 F CB 1.001 39.690 39.000 -0.519 0.000 1.345 91 F HN 0.284 nan 8.300 nan 0.000 0.468 92 I N 2.093 122.319 120.570 -0.572 0.000 2.466 92 I HA 0.814 4.979 4.170 -0.009 0.000 0.289 92 I C -0.495 175.489 176.117 -0.222 0.000 1.026 92 I CA -0.867 60.137 61.300 -0.494 0.000 1.078 92 I CB 1.569 39.355 38.000 -0.357 0.000 1.249 92 I HN 1.056 nan 8.210 nan 0.000 0.429 93 A N 6.782 129.477 122.820 -0.209 0.000 2.588 93 A HA 0.884 5.199 4.320 -0.009 0.000 0.290 93 A C -2.981 174.573 177.584 -0.049 0.000 1.136 93 A CA -1.641 50.361 52.037 -0.059 0.000 0.681 93 A CB 1.506 20.543 19.000 0.062 0.000 1.282 93 A HN 0.375 nan 8.150 nan 0.000 0.421 94 P HA 0.186 nan 4.420 nan 0.000 0.268 94 P C -1.998 175.295 177.300 -0.012 0.000 1.208 94 P CA -0.639 62.466 63.100 0.008 0.000 0.777 94 P CB 0.240 31.948 31.700 0.013 0.000 0.875 95 P HA -0.195 nan 4.420 nan 0.000 0.217 95 P C 0.587 177.864 177.300 -0.037 0.000 1.148 95 P CA 1.584 64.669 63.100 -0.024 0.000 0.828 95 P CB -0.219 31.469 31.700 -0.021 0.000 0.783 96 D N -2.624 117.758 120.400 -0.030 0.000 2.325 96 D HA -0.009 4.626 4.640 -0.009 0.000 0.225 96 D C 0.352 176.637 176.300 -0.026 0.000 1.096 96 D CA 0.096 54.076 54.000 -0.033 0.000 0.844 96 D CB -1.360 39.420 40.800 -0.033 0.000 0.925 96 D HN -0.017 nan 8.370 nan 0.000 0.513 97 T N 0.572 115.116 114.554 -0.018 0.000 2.946 97 T HA 0.277 4.622 4.350 -0.009 0.000 0.312 97 T C 0.188 174.882 174.700 -0.011 0.000 1.066 97 T CA 0.503 62.597 62.100 -0.009 0.000 1.138 97 T CB 0.292 69.180 68.868 0.033 0.000 1.014 97 T HN 0.452 nan 8.240 nan 0.000 0.544 98 T N 2.165 116.699 114.554 -0.034 0.000 2.865 98 T HA 0.570 4.914 4.350 -0.009 0.000 0.294 98 T C -0.014 174.641 174.700 -0.075 0.000 1.119 98 T CA -1.027 61.049 62.100 -0.040 0.000 1.007 98 T CB 0.717 69.563 68.868 -0.037 0.000 1.225 98 T HN 0.558 nan 8.240 nan 0.000 0.515 99 I N 2.631 123.156 120.570 -0.076 0.000 2.581 99 I HA 0.197 4.362 4.170 -0.009 0.000 0.285 99 I C -2.025 174.039 176.117 -0.089 0.000 1.129 99 I CA -1.508 59.729 61.300 -0.104 0.000 1.397 99 I CB 0.083 38.032 38.000 -0.084 0.000 1.399 99 I HN 0.474 nan 8.210 nan 0.000 0.537 100 P HA 0.013 nan 4.420 nan 0.000 0.269 100 P C -0.256 177.012 177.300 -0.054 0.000 1.209 100 P CA -0.251 62.802 63.100 -0.077 0.000 0.776 100 P CB 0.629 32.275 31.700 -0.090 0.000 0.876 101 S N 1.902 117.580 115.700 -0.037 0.000 2.537 101 S HA 0.343 4.808 4.470 -0.009 0.000 0.286 101 S C 1.318 175.907 174.600 -0.018 0.000 1.299 101 S CA 0.727 58.912 58.200 -0.025 0.000 1.067 101 S CB -1.218 61.971 63.200 -0.018 0.000 0.864 101 S HN 0.892 nan 8.310 nan 0.000 0.494 102 G N 3.292 112.083 108.800 -0.014 0.000 2.198 102 G HA2 -0.273 3.681 3.960 -0.009 0.000 0.260 102 G HA3 -0.273 3.681 3.960 -0.009 0.000 0.260 102 G C 0.514 175.415 174.900 0.000 0.000 1.025 102 G CA 0.616 45.715 45.100 -0.003 0.000 0.769 102 G HN 1.557 nan 8.290 nan 0.000 0.507 103 S N -0.577 115.113 115.700 -0.018 0.000 2.660 103 S HA 0.547 5.011 4.470 -0.009 0.000 0.227 103 S C 1.402 175.992 174.600 -0.018 0.000 0.948 103 S CA 0.597 58.784 58.200 -0.022 0.000 0.948 103 S CB 0.593 63.753 63.200 -0.066 0.000 0.779 103 S HN 1.428 nan 8.310 nan 0.000 0.487 104 G N 0.605 109.402 108.800 -0.005 0.000 2.611 104 G HA2 0.490 4.445 3.960 -0.009 0.000 0.273 104 G HA3 0.490 4.445 3.960 -0.009 0.000 0.273 104 G C 0.933 175.852 174.900 0.032 0.000 1.305 104 G CA -0.160 44.939 45.100 -0.002 0.000 1.010 104 G HN 1.050 nan 8.290 nan 0.000 0.509 105 G N -0.302 108.513 108.800 0.024 0.000 2.672 105 G HA2 -0.076 3.879 3.960 -0.009 0.000 0.324 105 G HA3 -0.076 3.879 3.960 -0.009 0.000 0.324 105 G C 1.643 176.614 174.900 0.118 0.000 1.286 105 G CA 1.239 46.367 45.100 0.047 0.000 1.004 105 G HN 1.843 nan 8.290 nan 0.000 0.548 106 G N -0.306 108.627 108.800 0.221 0.000 2.501 106 G HA2 0.096 4.051 3.960 -0.009 0.000 0.220 106 G HA3 0.096 4.051 3.960 -0.009 0.000 0.220 106 G C 1.662 176.785 174.900 0.372 0.000 1.114 106 G CA 1.229 46.575 45.100 0.410 0.000 0.757 106 G HN 0.692 nan 8.290 nan 0.000 0.559 107 L N -0.177 121.161 121.223 0.192 0.000 2.599 107 L HA 0.288 4.623 4.340 -0.009 0.000 0.230 107 L C 1.143 178.047 176.870 0.057 0.000 1.141 107 L CA -0.132 54.745 54.840 0.061 0.000 0.877 107 L CB -0.133 41.943 42.059 0.029 0.000 1.009 107 L HN 0.155 nan 8.230 nan 0.000 0.447 108 L N 0.106 121.354 121.223 0.042 0.000 4.312 108 L HA -0.325 4.010 4.340 -0.009 0.000 0.427 108 L C 1.203 177.986 176.870 -0.146 0.000 1.149 108 L CA 0.437 55.253 54.840 -0.041 0.000 0.978 108 L CB -2.487 39.560 42.059 -0.020 0.000 1.963 108 L HN 0.561 nan 8.230 nan 0.000 0.970 109 G N -0.935 107.785 108.800 -0.133 0.000 2.148 109 G HA2 -0.322 3.633 3.960 -0.009 0.000 0.254 109 G HA3 -0.322 3.633 3.960 -0.009 0.000 0.254 109 G C 0.582 175.282 174.900 -0.334 0.000 0.981 109 G CA 0.506 45.487 45.100 -0.200 0.000 0.670 109 G HN 0.420 nan 8.290 nan 0.000 0.528 110 L N -2.182 118.823 121.223 -0.363 0.000 2.537 110 L HA 0.489 4.823 4.340 -0.009 0.000 0.224 110 L C 0.668 177.064 176.870 -0.790 0.000 1.065 110 L CA 0.214 54.644 54.840 -0.683 0.000 0.860 110 L CB 0.202 41.754 42.059 -0.845 0.000 1.086 110 L HN 0.149 nan 8.230 nan 0.000 0.482 111 F N -0.327 119.493 119.950 -0.216 0.000 2.593 111 F HA 0.668 5.190 4.527 -0.008 0.000 0.320 111 F C 0.336 176.048 175.800 -0.147 0.000 1.060 111 F CA -1.183 56.706 58.000 -0.184 0.000 0.940 111 F CB 1.165 40.031 39.000 -0.223 0.000 1.268 111 F HN -0.305 nan 8.300 nan 0.000 0.475 112 A N 2.242 125.113 122.820 0.085 0.000 2.327 112 A HA 0.548 4.863 4.320 -0.009 0.000 0.283 112 A C -2.017 175.579 177.584 0.020 0.000 1.127 112 A CA -1.430 50.622 52.037 0.026 0.000 0.810 112 A CB 0.465 19.471 19.000 0.009 0.000 1.066 112 A HN 0.593 nan 8.150 nan 0.000 0.492 113 P HA -0.191 nan 4.420 nan 0.000 0.215 113 P C 1.703 179.002 177.300 -0.003 0.000 1.163 113 P CA 2.251 65.354 63.100 0.006 0.000 0.894 113 P CB 0.126 31.842 31.700 0.027 0.000 0.791 114 G N -1.594 107.208 108.800 0.004 0.000 2.479 114 G HA2 -0.200 3.754 3.960 -0.009 0.000 0.220 114 G HA3 -0.200 3.754 3.960 -0.009 0.000 0.220 114 G C 0.993 175.889 174.900 -0.008 0.000 1.115 114 G CA 1.696 46.798 45.100 0.002 0.000 0.757 114 G HN 0.442 nan 8.290 nan 0.000 0.560 115 T N -3.954 110.594 114.554 -0.011 0.000 3.275 115 T HA 0.596 4.940 4.350 -0.009 0.000 0.298 115 T C 1.949 176.619 174.700 -0.050 0.000 0.988 115 T CA 0.852 62.942 62.100 -0.016 0.000 0.936 115 T CB 0.690 69.564 68.868 0.010 0.000 1.159 115 T HN 0.224 nan 8.240 nan 0.000 0.519 116 A N 2.035 124.786 122.820 -0.114 0.000 2.032 116 A HA -0.115 4.200 4.320 -0.009 0.000 0.221 116 A C 2.059 179.344 177.584 -0.498 0.000 1.165 116 A CA 1.318 53.157 52.037 -0.331 0.000 0.645 116 A CB -0.467 18.273 19.000 -0.433 0.000 0.807 116 A HN 0.644 nan 8.150 nan 0.000 0.453 117 Q N -1.031 118.597 119.800 -0.287 0.000 2.159 117 Q HA 0.116 4.450 4.340 -0.009 0.000 0.217 117 Q C -0.259 175.660 176.000 -0.135 0.000 0.818 117 Q CA -0.364 55.292 55.803 -0.244 0.000 1.008 117 Q CB 0.307 28.949 28.738 -0.159 0.000 1.148 117 Q HN 0.499 nan 8.270 nan 0.000 0.491 118 N N 1.585 120.226 118.700 -0.097 0.000 2.558 118 N HA 0.005 4.739 4.740 -0.009 0.000 0.233 118 N C 0.919 176.412 175.510 -0.027 0.000 1.038 118 N CA 0.260 53.283 53.050 -0.045 0.000 0.934 118 N CB 1.206 39.680 38.487 -0.022 0.000 1.175 118 N HN 0.164 nan 8.380 nan 0.000 0.512 119 T N -0.127 114.410 114.554 -0.028 0.000 2.720 119 T HA -0.211 4.134 4.350 -0.009 0.000 0.268 119 T C 1.704 176.413 174.700 0.016 0.000 1.037 119 T CA 1.804 63.901 62.100 -0.006 0.000 1.144 119 T CB -0.451 68.412 68.868 -0.008 0.000 0.864 119 T HN 0.440 nan 8.240 nan 0.000 0.444 120 S N 1.253 116.960 115.700 0.012 0.000 2.603 120 S HA 0.450 4.914 4.470 -0.009 0.000 0.229 120 S C 1.844 176.457 174.600 0.021 0.000 0.972 120 S CA 0.186 58.397 58.200 0.018 0.000 0.935 120 S CB -0.392 62.816 63.200 0.015 0.000 0.769 120 S HN 0.765 nan 8.310 nan 0.000 0.536 121 A N 0.978 123.812 122.820 0.023 0.000 2.390 121 A HA 0.380 4.695 4.320 -0.009 0.000 0.232 121 A C 0.551 178.158 177.584 0.038 0.000 1.233 121 A CA -0.482 51.571 52.037 0.026 0.000 0.907 121 A CB 0.139 19.150 19.000 0.019 0.000 0.967 121 A HN 0.456 nan 8.150 nan 0.000 0.512 122 N N -0.196 118.536 118.700 0.054 0.000 2.381 122 N HA 0.446 5.180 4.740 -0.009 0.000 0.294 122 N C -1.148 174.388 175.510 0.044 0.000 1.216 122 N CA -0.325 52.764 53.050 0.065 0.000 0.803 122 N CB 1.289 39.878 38.487 0.169 0.000 1.372 122 N HN 0.194 nan 8.380 nan 0.000 0.500 123 Q N 1.148 120.958 119.800 0.016 0.000 3.255 123 Q HA 0.451 4.785 4.340 -0.009 0.000 0.231 123 Q C -1.693 174.298 176.000 -0.015 0.000 0.935 123 Q CA -0.313 55.499 55.803 0.015 0.000 0.714 123 Q CB 1.797 30.549 28.738 0.023 0.000 1.345 123 Q HN 0.340 nan 8.270 nan 0.000 0.463 124 V N 2.398 122.306 119.914 -0.011 0.000 3.036 124 V HA 0.559 4.674 4.120 -0.009 0.000 0.288 124 V C -1.982 174.108 176.094 -0.006 0.000 1.407 124 V CA -0.486 61.789 62.300 -0.043 0.000 0.983 124 V CB 2.199 33.913 31.823 -0.180 0.000 1.128 124 V HN 0.565 nan 8.190 nan 0.000 0.439 125 I N 5.407 125.965 120.570 -0.019 0.000 2.465 125 I HA 0.900 5.064 4.170 -0.009 0.000 0.291 125 I C -0.002 176.106 176.117 -0.014 0.000 1.014 125 I CA -0.485 60.815 61.300 0.001 0.000 1.093 125 I CB 1.895 39.898 38.000 0.005 0.000 1.267 125 I HN 0.921 nan 8.210 nan 0.000 0.431 126 A N 5.430 128.265 122.820 0.025 0.000 2.539 126 A HA 0.816 5.131 4.320 -0.009 0.000 0.296 126 A C -1.445 176.189 177.584 0.082 0.000 1.073 126 A CA -0.517 51.536 52.037 0.027 0.000 0.700 126 A CB 2.041 21.040 19.000 -0.001 0.000 1.296 126 A HN 0.356 nan 8.150 nan 0.000 0.405 127 V N 2.563 122.569 119.914 0.152 0.000 2.350 127 V HA 0.400 4.514 4.120 -0.009 0.000 0.285 127 V C -0.083 176.048 176.094 0.061 0.000 1.014 127 V CA -0.318 62.060 62.300 0.129 0.000 0.831 127 V CB 0.977 32.995 31.823 0.324 0.000 1.000 127 V HN 0.996 nan 8.190 nan 0.000 0.433 128 E N 4.202 124.340 120.200 -0.104 0.000 2.214 128 E HA 0.661 5.006 4.350 -0.009 0.000 0.274 128 E C -1.580 174.776 176.600 -0.406 0.000 0.977 128 E CA -0.732 55.622 56.400 -0.078 0.000 0.827 128 E CB 1.764 31.469 29.700 0.010 0.000 1.130 128 E HN 0.392 nan 8.360 nan 0.000 0.394 129 F N 1.640 121.519 119.950 -0.119 0.000 2.443 129 F HA 0.230 4.751 4.527 -0.009 0.000 0.369 129 F C -0.350 175.455 175.800 0.010 0.000 1.090 129 F CA -0.950 56.878 58.000 -0.287 0.000 1.129 129 F CB 1.243 40.001 39.000 -0.403 0.000 1.367 129 F HN 0.441 nan 8.300 nan 0.000 0.465 130 D N 1.778 122.215 120.400 0.062 0.000 2.317 130 D HA 0.145 4.780 4.640 -0.009 0.000 0.234 130 D C 1.004 177.457 176.300 0.255 0.000 1.112 130 D CA 0.106 54.152 54.000 0.077 0.000 0.840 130 D CB 1.526 42.150 40.800 -0.294 0.000 1.078 130 D HN 0.579 nan 8.370 nan 0.000 0.486 131 T N 0.811 115.612 114.554 0.412 0.000 3.069 131 T HA 0.184 4.529 4.350 -0.009 0.000 0.252 131 T C 0.371 175.347 174.700 0.459 0.000 1.053 131 T CA -0.342 62.011 62.100 0.421 0.000 0.964 131 T CB -0.058 69.029 68.868 0.366 0.000 1.005 131 T HN 0.189 nan 8.240 nan 0.000 0.532 132 F N 3.020 123.128 119.950 0.265 0.000 2.493 132 F HA 0.532 5.054 4.527 -0.009 0.000 0.329 132 F C -0.791 175.121 175.800 0.186 0.000 1.126 132 F CA -2.062 56.010 58.000 0.121 0.000 0.937 132 F CB 1.626 40.660 39.000 0.056 0.000 1.146 132 F HN 0.199 nan 8.300 nan 0.000 0.442 133 Y N 3.286 123.286 120.300 -0.501 0.000 2.768 133 Y HA 0.669 5.214 4.550 -0.009 0.000 0.249 133 Y C 0.126 175.725 175.900 -0.502 0.000 1.146 133 Y CA -1.060 56.834 58.100 -0.345 0.000 1.171 133 Y CB -0.992 37.381 38.460 -0.144 0.000 1.249 133 Y HN 0.571 nan 8.280 nan 0.000 0.567 134 A N 1.938 124.118 122.820 -1.067 0.000 2.561 134 A HA 0.038 4.353 4.320 -0.009 0.000 0.251 134 A C 1.132 178.506 177.584 -0.351 0.000 1.062 134 A CA -0.004 51.638 52.037 -0.658 0.000 0.761 134 A CB 0.430 19.091 19.000 -0.564 0.000 0.986 134 A HN 0.546 nan 8.150 nan 0.000 0.510 135 Q N 1.677 121.328 119.800 -0.248 0.000 2.364 135 Q HA -0.162 4.173 4.340 -0.009 0.000 0.209 135 Q C 1.254 177.144 176.000 -0.184 0.000 0.977 135 Q CA 1.625 57.303 55.803 -0.207 0.000 0.885 135 Q CB -0.114 28.541 28.738 -0.139 0.000 0.941 135 Q HN 1.008 nan 8.270 nan 0.000 0.464 136 D N -0.568 119.746 120.400 -0.144 0.000 2.162 136 D HA -0.085 4.549 4.640 -0.009 0.000 0.203 136 D C 1.625 177.864 176.300 -0.102 0.000 0.967 136 D CA 1.470 55.413 54.000 -0.096 0.000 0.840 136 D CB -0.047 40.721 40.800 -0.054 0.000 0.972 136 D HN 0.209 nan 8.370 nan 0.000 0.482 137 S N -0.375 115.257 115.700 -0.114 0.000 2.502 137 S HA 0.071 4.535 4.470 -0.009 0.000 0.228 137 S C 1.046 175.431 174.600 -0.358 0.000 1.061 137 S CA -0.393 57.746 58.200 -0.101 0.000 0.935 137 S CB -0.371 62.858 63.200 0.047 0.000 0.809 137 S HN 0.126 nan 8.310 nan 0.000 0.510 138 N N 2.766 121.154 118.700 -0.519 0.000 3.170 138 N HA 0.146 4.881 4.740 -0.009 0.000 0.305 138 N C 0.613 175.423 175.510 -1.167 0.000 1.499 138 N CA 0.477 52.806 53.050 -1.202 0.000 1.110 138 N CB 0.842 38.964 38.487 -0.610 0.000 1.390 138 N HN 0.602 nan 8.380 nan 0.000 0.508 139 T N -2.021 111.991 114.554 -0.904 0.000 2.897 139 T HA -0.168 4.177 4.350 -0.009 0.000 0.271 139 T C 1.549 176.054 174.700 -0.325 0.000 1.084 139 T CA 0.847 62.686 62.100 -0.436 0.000 1.123 139 T CB -0.433 68.323 68.868 -0.186 0.000 0.865 139 T HN 0.657 nan 8.240 nan 0.000 0.496 140 W N 1.320 122.597 121.300 -0.039 0.000 2.905 140 W HA 0.432 5.087 4.660 -0.008 0.000 0.251 140 W C -0.360 176.106 176.519 -0.089 0.000 1.305 140 W CA -0.809 56.496 57.345 -0.066 0.000 1.465 140 W CB -0.350 29.062 29.460 -0.079 0.000 1.122 140 W HN -0.058 nan 8.180 nan 0.000 0.659 141 D N 2.926 123.157 120.400 -0.282 0.000 2.283 141 D HA 0.172 4.807 4.640 -0.009 0.000 0.248 141 D C -1.817 174.305 176.300 -0.298 0.000 1.072 141 D CA -1.754 52.144 54.000 -0.170 0.000 0.929 141 D CB 0.787 41.558 40.800 -0.047 0.000 1.182 141 D HN -0.121 nan 8.370 nan 0.000 0.433 142 P HA 0.067 nan 4.420 nan 0.000 0.274 142 P C -0.162 176.699 177.300 -0.731 0.000 1.246 142 P CA -0.406 62.279 63.100 -0.692 0.000 0.795 142 P CB 0.701 31.787 31.700 -1.023 0.000 1.006 143 N N 0.716 119.011 118.700 -0.674 0.000 3.091 143 N HA 0.129 4.863 4.740 -0.009 0.000 0.301 143 N C -1.137 174.031 175.510 -0.571 0.000 1.325 143 N CA -0.221 52.616 53.050 -0.356 0.000 1.143 143 N CB -1.154 37.289 38.487 -0.072 0.000 1.450 143 N HN 0.309 nan 8.380 nan 0.000 0.542 144 Y N -3.889 115.872 120.300 -0.898 0.000 2.765 144 Y HA 0.474 5.019 4.550 -0.009 0.000 0.350 144 Y C -3.203 172.295 175.900 -0.671 0.000 1.196 144 Y CA -2.657 54.798 58.100 -1.075 0.000 1.119 144 Y CB -0.048 38.195 38.460 -0.361 0.000 1.368 144 Y HN -0.083 nan 8.280 nan 0.000 0.463 145 P HA 0.204 nan 4.420 nan 0.000 0.268 145 P C -0.857 176.735 177.300 0.488 0.000 1.208 145 P CA 0.801 64.033 63.100 0.220 0.000 0.777 145 P CB 0.265 32.058 31.700 0.154 0.000 0.875 146 H N -0.073 119.277 119.070 0.466 0.000 3.003 146 H HA 0.465 5.015 4.556 -0.009 0.000 0.327 146 H C -1.451 173.998 175.328 0.203 0.000 1.353 146 H CA -0.868 55.414 56.048 0.390 0.000 1.142 146 H CB 0.316 30.231 29.762 0.256 0.000 1.864 146 H HN 0.168 nan 8.280 nan 0.000 0.529 147 I N 1.022 121.634 120.570 0.070 0.000 2.412 147 I HA 0.580 4.745 4.170 -0.009 0.000 0.296 147 I C 0.462 176.534 176.117 -0.076 0.000 0.987 147 I CA -0.398 60.699 61.300 -0.339 0.000 1.180 147 I CB 1.908 39.594 38.000 -0.523 0.000 1.340 147 I HN 0.788 nan 8.210 nan 0.000 0.455 148 G N 6.044 114.769 108.800 -0.126 0.000 2.660 148 G HA2 0.722 4.677 3.960 -0.009 0.000 0.294 148 G HA3 0.722 4.677 3.960 -0.009 0.000 0.294 148 G C -1.221 173.649 174.900 -0.051 0.000 1.369 148 G CA -0.534 44.568 45.100 0.003 0.000 0.912 148 G HN 0.442 nan 8.290 nan 0.000 0.479 149 I N 1.590 122.139 120.570 -0.035 0.000 2.330 149 I HA 0.246 4.411 4.170 -0.009 0.000 0.289 149 I C -1.023 175.043 176.117 -0.086 0.000 1.001 149 I CA -0.725 60.550 61.300 -0.042 0.000 1.193 149 I CB 1.718 39.693 38.000 -0.042 0.000 1.345 149 I HN 0.208 nan 8.210 nan 0.000 0.461 150 D N 6.670 127.051 120.400 -0.031 0.000 2.280 150 D HA 0.347 4.981 4.640 -0.009 0.000 0.236 150 D C -0.482 175.816 176.300 -0.003 0.000 1.082 150 D CA -0.145 53.843 54.000 -0.018 0.000 0.834 150 D CB 2.541 43.388 40.800 0.079 0.000 1.100 150 D HN 0.044 nan 8.370 nan 0.000 0.486 151 V N 4.100 123.984 119.914 -0.051 0.000 2.305 151 V HA 0.179 4.293 4.120 -0.009 0.000 0.275 151 V C 0.237 176.344 176.094 0.022 0.000 1.020 151 V CA -0.824 61.465 62.300 -0.018 0.000 0.811 151 V CB 0.632 32.411 31.823 -0.073 0.000 1.031 151 V HN 0.535 nan 8.190 nan 0.000 0.439 152 N N 1.673 120.440 118.700 0.112 0.000 2.713 152 N HA -0.184 4.551 4.740 -0.009 0.000 0.251 152 N C 0.081 175.671 175.510 0.132 0.000 1.117 152 N CA 1.649 54.800 53.050 0.169 0.000 0.770 152 N CB -0.674 37.858 38.487 0.075 0.000 1.137 152 N HN 0.786 nan 8.380 nan 0.000 0.566 153 S N -1.109 114.565 115.700 -0.044 0.000 2.547 153 S HA 0.531 4.995 4.470 -0.009 0.000 0.270 153 S C 0.440 174.494 174.600 -0.910 0.000 1.150 153 S CA -0.701 57.169 58.200 -0.550 0.000 0.850 153 S CB 1.197 64.209 63.200 -0.314 0.000 1.118 153 S HN 0.016 nan 8.310 nan 0.000 0.461 154 I N 2.725 122.469 120.570 -1.377 0.000 2.928 154 I HA 0.264 4.429 4.170 -0.009 0.000 0.266 154 I C 1.184 176.921 176.117 -0.633 0.000 1.234 154 I CA 0.717 61.342 61.300 -1.124 0.000 1.483 154 I CB -0.229 36.894 38.000 -1.462 0.000 1.097 154 I HN 0.618 nan 8.210 nan 0.000 0.455 155 R N 1.144 121.371 120.500 -0.455 0.000 2.308 155 R HA 0.224 4.559 4.340 -0.009 0.000 0.325 155 R C -0.136 176.090 176.300 -0.123 0.000 1.161 155 R CA -0.117 55.896 56.100 -0.145 0.000 1.022 155 R CB 0.148 30.407 30.300 -0.069 0.000 1.091 155 R HN 0.207 nan 8.270 nan 0.000 0.497 156 S N 2.322 117.984 115.700 -0.063 0.000 2.561 156 S HA -0.081 4.384 4.470 -0.009 0.000 0.294 156 S C 1.637 176.175 174.600 -0.103 0.000 1.294 156 S CA -0.167 57.990 58.200 -0.072 0.000 1.055 156 S CB 1.205 64.400 63.200 -0.008 0.000 0.819 156 S HN 0.618 nan 8.310 nan 0.000 0.503 157 V N -1.092 118.710 119.914 -0.186 0.000 3.235 157 V HA 0.354 4.469 4.120 -0.009 0.000 0.259 157 V C 0.388 176.403 176.094 -0.132 0.000 1.133 157 V CA 0.898 63.063 62.300 -0.224 0.000 1.128 157 V CB -0.615 30.882 31.823 -0.543 0.000 0.757 157 V HN 0.610 nan 8.190 nan 0.000 0.469 158 K N 1.068 121.407 120.400 -0.103 0.000 2.561 158 K HA 0.605 4.920 4.320 -0.009 0.000 0.254 158 K C -0.589 176.028 176.600 0.028 0.000 0.942 158 K CA 0.436 56.730 56.287 0.011 0.000 0.818 158 K CB 2.031 34.582 32.500 0.085 0.000 1.306 158 K HN 0.533 nan 8.250 nan 0.000 0.435 159 T N -0.846 113.746 114.554 0.063 0.000 2.865 159 T HA 0.803 5.148 4.350 -0.009 0.000 0.294 159 T C -1.328 173.464 174.700 0.153 0.000 1.119 159 T CA -0.871 61.291 62.100 0.104 0.000 1.007 159 T CB 1.669 70.580 68.868 0.073 0.000 1.225 159 T HN 0.369 nan 8.240 nan 0.000 0.515 160 V N 0.701 120.741 119.914 0.210 0.000 2.808 160 V HA 0.588 4.702 4.120 -0.009 0.000 0.308 160 V C -0.442 175.847 176.094 0.324 0.000 1.099 160 V CA -1.071 61.365 62.300 0.227 0.000 0.920 160 V CB 1.925 33.866 31.823 0.197 0.000 1.014 160 V HN 1.206 nan 8.190 nan 0.000 0.425 161 K N 4.391 124.938 120.400 0.246 0.000 2.485 161 K HA 0.127 4.441 4.320 -0.009 0.000 0.277 161 K C -1.236 175.600 176.600 0.393 0.000 0.990 161 K CA 0.076 56.485 56.287 0.204 0.000 0.994 161 K CB 0.503 32.885 32.500 -0.197 0.000 0.906 161 K HN 0.676 nan 8.250 nan 0.000 0.488 162 W N 3.441 124.823 121.300 0.137 0.000 3.031 162 W HA 0.341 4.996 4.660 -0.008 0.000 0.337 162 W C -1.633 174.921 176.519 0.058 0.000 1.187 162 W CA -0.805 56.520 57.345 -0.034 0.000 1.166 162 W CB 1.421 30.804 29.460 -0.129 0.000 1.437 162 W HN 0.503 nan 8.180 nan 0.000 0.551 163 D N 3.960 124.035 120.400 -0.541 0.000 2.381 163 D HA 0.183 4.818 4.640 -0.009 0.000 0.235 163 D C -0.552 175.196 176.300 -0.919 0.000 1.068 163 D CA -0.635 53.088 54.000 -0.461 0.000 0.832 163 D CB 1.718 42.499 40.800 -0.032 0.000 1.101 163 D HN 0.310 nan 8.370 nan 0.000 0.515 164 R N 2.749 122.766 120.500 -0.806 0.000 2.267 164 R HA 0.230 4.565 4.340 -0.009 0.000 0.319 164 R C -0.416 175.697 176.300 -0.311 0.000 1.067 164 R CA -0.268 55.424 56.100 -0.679 0.000 0.936 164 R CB 0.555 30.611 30.300 -0.406 0.000 1.006 164 R HN 0.307 nan 8.270 nan 0.000 0.452 165 R N 3.568 123.947 120.500 -0.201 0.000 2.371 165 R HA 0.095 4.430 4.340 -0.009 0.000 0.312 165 R C -1.108 175.152 176.300 -0.066 0.000 0.980 165 R CA -0.821 55.161 56.100 -0.196 0.000 0.867 165 R CB 1.336 31.373 30.300 -0.439 0.000 1.163 165 R HN 0.672 nan 8.270 nan 0.000 0.492 166 D N 1.228 121.596 120.400 -0.053 0.000 2.531 166 D HA 0.055 4.690 4.640 -0.009 0.000 0.239 166 D C 1.289 177.589 176.300 0.001 0.000 1.144 166 D CA 2.115 56.108 54.000 -0.012 0.000 0.869 166 D CB 0.557 41.346 40.800 -0.018 0.000 1.160 166 D HN 0.741 nan 8.370 nan 0.000 0.484 167 G N 2.863 111.682 108.800 0.031 0.000 2.189 167 G HA2 -0.326 3.628 3.960 -0.009 0.000 0.267 167 G HA3 -0.326 3.628 3.960 -0.009 0.000 0.267 167 G C 0.206 175.133 174.900 0.046 0.000 0.975 167 G CA 0.339 45.461 45.100 0.037 0.000 0.644 167 G HN 0.595 nan 8.290 nan 0.000 0.537 168 Q N 0.613 120.448 119.800 0.057 0.000 2.271 168 Q HA 0.557 4.892 4.340 -0.009 0.000 0.258 168 Q C -0.158 175.934 176.000 0.154 0.000 0.936 168 Q CA -0.368 55.490 55.803 0.092 0.000 0.909 168 Q CB 1.544 30.305 28.738 0.039 0.000 1.253 168 Q HN 0.244 nan 8.270 nan 0.000 0.440 169 S N 2.076 117.838 115.700 0.103 0.000 2.549 169 S HA 0.186 4.650 4.470 -0.009 0.000 0.279 169 S C -0.483 174.083 174.600 -0.056 0.000 1.321 169 S CA -0.426 57.776 58.200 0.003 0.000 1.054 169 S CB 0.295 63.504 63.200 0.015 0.000 0.899 169 S HN 0.363 nan 8.310 nan 0.000 0.497 170 L N 4.585 125.576 121.223 -0.387 0.000 2.296 170 L HA 0.454 4.789 4.340 -0.009 0.000 0.286 170 L C -0.668 175.948 176.870 -0.422 0.000 1.023 170 L CA -0.328 54.167 54.840 -0.575 0.000 0.812 170 L CB 0.907 42.415 42.059 -0.919 0.000 1.223 170 L HN 0.471 nan 8.230 nan 0.000 0.421 171 N N 4.617 123.159 118.700 -0.263 0.000 2.434 171 N HA 0.461 5.195 4.740 -0.009 0.000 0.272 171 N C -1.166 174.205 175.510 -0.232 0.000 1.040 171 N CA -0.275 52.665 53.050 -0.183 0.000 0.956 171 N CB 2.137 40.569 38.487 -0.091 0.000 1.108 171 N HN 0.355 nan 8.380 nan 0.000 0.481 172 V N 2.348 122.040 119.914 -0.370 0.000 2.656 172 V HA 0.444 4.559 4.120 -0.009 0.000 0.307 172 V C -0.484 175.336 176.094 -0.458 0.000 1.051 172 V CA -0.896 61.129 62.300 -0.458 0.000 0.893 172 V CB 2.132 33.483 31.823 -0.786 0.000 0.999 172 V HN 0.436 nan 8.190 nan 0.000 0.426 173 L N 5.440 126.532 121.223 -0.217 0.000 2.349 173 L HA 0.778 5.113 4.340 -0.009 0.000 0.278 173 L C -0.853 175.995 176.870 -0.036 0.000 0.996 173 L CA -0.087 54.681 54.840 -0.121 0.000 0.825 173 L CB 1.825 43.847 42.059 -0.062 0.000 1.243 173 L HN 0.467 nan 8.230 nan 0.000 0.412 174 V N 3.695 123.618 119.914 0.014 0.000 2.448 174 V HA 0.765 4.879 4.120 -0.009 0.000 0.295 174 V C -0.065 176.099 176.094 0.116 0.000 1.025 174 V CA -0.201 62.175 62.300 0.127 0.000 0.859 174 V CB 1.882 33.850 31.823 0.241 0.000 0.988 174 V HN 0.883 nan 8.190 nan 0.000 0.431 175 T N 1.688 116.277 114.554 0.058 0.000 2.900 175 T HA 0.775 5.120 4.350 -0.009 0.000 0.295 175 T C -1.225 173.384 174.700 -0.153 0.000 1.044 175 T CA -0.605 61.452 62.100 -0.072 0.000 0.995 175 T CB 2.089 70.903 68.868 -0.091 0.000 1.072 175 T HN 0.399 nan 8.240 nan 0.000 0.473 176 F N 2.796 122.361 119.950 -0.642 0.000 2.536 176 F HA 0.583 5.104 4.527 -0.010 0.000 0.322 176 F C -0.846 174.697 175.800 -0.429 0.000 1.144 176 F CA -1.174 56.436 58.000 -0.650 0.000 0.924 176 F CB 1.749 39.998 39.000 -1.251 0.000 1.181 176 F HN 0.722 nan 8.300 nan 0.000 0.438 177 N N 8.306 126.407 118.700 -0.998 0.000 2.469 177 N HA 0.318 5.053 4.740 -0.009 0.000 0.253 177 N C -2.080 172.816 175.510 -1.024 0.000 0.970 177 N CA -2.252 50.346 53.050 -0.753 0.000 0.940 177 N CB 2.250 40.481 38.487 -0.427 0.000 1.128 177 N HN 0.354 nan 8.380 nan 0.000 0.503 178 P HA -0.118 nan 4.420 nan 0.000 0.220 178 P C 1.240 178.381 177.300 -0.266 0.000 1.148 178 P CA 0.828 63.666 63.100 -0.437 0.000 0.803 178 P CB 0.549 32.168 31.700 -0.135 0.000 0.782 179 S N -0.101 115.456 115.700 -0.238 0.000 2.368 179 S HA -0.093 4.372 4.470 -0.009 0.000 0.224 179 S C 1.906 176.413 174.600 -0.156 0.000 1.029 179 S CA 2.262 60.370 58.200 -0.152 0.000 0.988 179 S CB -0.987 62.138 63.200 -0.126 0.000 0.838 179 S HN 0.385 nan 8.310 nan 0.000 0.462 180 T N -2.116 112.310 114.554 -0.213 0.000 3.022 180 T HA 0.347 4.692 4.350 -0.009 0.000 0.250 180 T C 0.697 175.287 174.700 -0.183 0.000 1.060 180 T CA -0.012 61.985 62.100 -0.172 0.000 1.013 180 T CB -0.219 68.554 68.868 -0.159 0.000 0.982 180 T HN 0.491 nan 8.240 nan 0.000 0.508 181 R N 0.162 120.487 120.500 -0.292 0.000 3.875 181 R HA -0.161 4.174 4.340 -0.009 0.000 0.321 181 R C -0.182 176.090 176.300 -0.046 0.000 1.196 181 R CA 0.736 56.732 56.100 -0.175 0.000 0.868 181 R CB -2.901 27.407 30.300 0.013 0.000 1.333 181 R HN 0.534 nan 8.270 nan 0.000 0.522 182 N N 0.702 119.284 118.700 -0.197 0.000 2.419 182 N HA 0.379 5.114 4.740 -0.009 0.000 0.264 182 N C -0.514 175.025 175.510 0.049 0.000 1.031 182 N CA -0.493 52.528 53.050 -0.049 0.000 0.951 182 N CB 1.200 39.636 38.487 -0.086 0.000 1.101 182 N HN 0.251 nan 8.380 nan 0.000 0.488 183 L N 3.821 125.189 121.223 0.243 0.000 2.255 183 L HA 0.509 4.843 4.340 -0.009 0.000 0.289 183 L C -0.716 176.259 176.870 0.174 0.000 1.046 183 L CA -0.242 54.776 54.840 0.296 0.000 0.816 183 L CB 0.634 42.907 42.059 0.357 0.000 1.197 183 L HN 0.591 nan 8.230 nan 0.000 0.427 184 D N 4.553 125.016 120.400 0.105 0.000 2.192 184 D HA 0.441 5.076 4.640 -0.009 0.000 0.246 184 D C -0.810 175.546 176.300 0.093 0.000 1.042 184 D CA -0.150 53.898 54.000 0.079 0.000 0.847 184 D CB 2.555 43.370 40.800 0.025 0.000 1.186 184 D HN 0.236 nan 8.370 nan 0.000 0.461 185 V N 2.029 121.999 119.914 0.094 0.000 2.487 185 V HA 0.387 4.502 4.120 -0.009 0.000 0.298 185 V C -0.066 176.075 176.094 0.078 0.000 1.028 185 V CA -0.768 61.590 62.300 0.096 0.000 0.860 185 V CB 2.070 33.950 31.823 0.095 0.000 0.991 185 V HN 0.282 nan 8.190 nan 0.000 0.427 186 V N 3.793 123.744 119.914 0.063 0.000 2.483 186 V HA 0.869 4.984 4.120 -0.009 0.000 0.297 186 V C 0.064 176.193 176.094 0.058 0.000 1.027 186 V CA -0.423 61.914 62.300 0.061 0.000 0.855 186 V CB 1.725 33.565 31.823 0.028 0.000 0.995 186 V HN 1.012 nan 8.190 nan 0.000 0.424 187 A N 3.546 126.437 122.820 0.119 0.000 2.371 187 A HA 0.998 5.313 4.320 -0.009 0.000 0.311 187 A C -0.155 177.522 177.584 0.154 0.000 1.068 187 A CA -0.393 51.706 52.037 0.103 0.000 0.744 187 A CB 1.926 21.020 19.000 0.157 0.000 1.239 187 A HN 1.013 nan 8.150 nan 0.000 0.435 188 T N -0.819 113.750 114.554 0.025 0.000 2.916 188 T HA 0.675 5.020 4.350 -0.009 0.000 0.305 188 T C -0.884 173.792 174.700 -0.040 0.000 1.119 188 T CA -0.451 61.682 62.100 0.055 0.000 1.008 188 T CB 0.679 69.575 68.868 0.047 0.000 1.129 188 T HN 0.430 nan 8.240 nan 0.000 0.480 189 Y N 1.075 121.477 120.300 0.169 0.000 2.374 189 Y HA 0.386 4.931 4.550 -0.008 0.000 0.322 189 Y C 2.406 178.342 175.900 0.060 0.000 1.275 189 Y CA -0.005 58.161 58.100 0.110 0.000 1.307 189 Y CB 1.435 39.977 38.460 0.137 0.000 1.282 189 Y HN 0.933 nan 8.280 nan 0.000 0.509 190 S N -0.720 115.116 115.700 0.227 0.000 2.420 190 S HA -0.238 4.227 4.470 -0.009 0.000 0.237 190 S C 1.087 175.747 174.600 0.099 0.000 1.023 190 S CA 1.645 59.918 58.200 0.122 0.000 0.991 190 S CB -0.515 62.741 63.200 0.093 0.000 0.792 190 S HN 0.840 nan 8.310 nan 0.000 0.488 191 D N 0.527 120.997 120.400 0.116 0.000 2.363 191 D HA 0.239 4.874 4.640 -0.009 0.000 0.226 191 D C 1.429 177.770 176.300 0.069 0.000 1.020 191 D CA 0.666 54.710 54.000 0.072 0.000 0.892 191 D CB -0.744 40.086 40.800 0.050 0.000 0.900 191 D HN 0.643 nan 8.370 nan 0.000 0.531 192 G N -0.627 108.227 108.800 0.090 0.000 2.195 192 G HA2 -0.266 3.688 3.960 -0.009 0.000 0.246 192 G HA3 -0.266 3.688 3.960 -0.009 0.000 0.246 192 G C 0.432 175.364 174.900 0.054 0.000 0.984 192 G CA 0.177 45.313 45.100 0.059 0.000 0.633 192 G HN 0.442 nan 8.290 nan 0.000 0.525 193 T N 1.724 116.338 114.554 0.100 0.000 2.831 193 T HA 0.389 4.734 4.350 -0.009 0.000 0.291 193 T C 0.488 175.180 174.700 -0.014 0.000 0.981 193 T CA 0.568 62.693 62.100 0.041 0.000 1.174 193 T CB 1.042 70.010 68.868 0.167 0.000 0.929 193 T HN 0.550 nan 8.240 nan 0.000 0.532 194 R N 2.378 122.755 120.500 -0.205 0.000 2.637 194 R HA 0.505 4.840 4.340 -0.009 0.000 0.291 194 R C -1.609 174.470 176.300 -0.368 0.000 0.963 194 R CA -0.728 55.279 56.100 -0.155 0.000 0.901 194 R CB 1.058 31.323 30.300 -0.059 0.000 1.160 194 R HN 0.595 nan 8.270 nan 0.000 0.457 195 Y N 1.082 121.447 120.300 0.107 0.000 2.442 195 Y HA 0.389 4.933 4.550 -0.009 0.000 0.344 195 Y C -0.450 175.493 175.900 0.071 0.000 0.976 195 Y CA -0.814 57.356 58.100 0.118 0.000 1.040 195 Y CB 2.407 40.975 38.460 0.180 0.000 1.228 195 Y HN 0.458 nan 8.280 nan 0.000 0.451 196 E N 1.782 122.098 120.200 0.194 0.000 2.314 196 E HA 0.733 5.078 4.350 -0.009 0.000 0.272 196 E C -1.685 174.983 176.600 0.113 0.000 0.884 196 E CA -1.090 55.383 56.400 0.123 0.000 0.753 196 E CB 3.457 33.203 29.700 0.077 0.000 1.213 196 E HN 0.355 nan 8.360 nan 0.000 0.432 197 V N 1.521 121.491 119.914 0.094 0.000 3.000 197 V HA 0.679 4.794 4.120 -0.009 0.000 0.300 197 V C -1.677 174.477 176.094 0.099 0.000 1.251 197 V CA -0.225 62.131 62.300 0.093 0.000 0.972 197 V CB 2.141 34.012 31.823 0.080 0.000 1.065 197 V HN 0.865 nan 8.190 nan 0.000 0.431 198 S N 5.170 120.941 115.700 0.119 0.000 2.607 198 S HA 0.885 5.350 4.470 -0.009 0.000 0.273 198 S C -1.432 173.301 174.600 0.222 0.000 1.148 198 S CA -0.692 57.594 58.200 0.143 0.000 0.833 198 S CB 2.072 65.325 63.200 0.089 0.000 1.130 198 S HN 1.708 nan 8.310 nan 0.000 0.470 199 Y N 0.069 120.408 120.300 0.066 0.000 2.521 199 Y HA 0.498 5.042 4.550 -0.009 0.000 0.332 199 Y C -1.210 174.738 175.900 0.080 0.000 1.121 199 Y CA -0.462 57.676 58.100 0.064 0.000 1.037 199 Y CB 1.593 40.092 38.460 0.065 0.000 1.330 199 Y HN 0.981 nan 8.280 nan 0.000 0.452 200 E N 4.579 124.467 120.200 -0.519 0.000 2.194 200 E HA 0.540 4.884 4.350 -0.009 0.000 0.284 200 E C -1.851 174.588 176.600 -0.268 0.000 1.035 200 E CA -0.465 55.756 56.400 -0.297 0.000 0.836 200 E CB 1.307 30.832 29.700 -0.291 0.000 1.070 200 E HN 0.523 nan 8.360 nan 0.000 0.401 201 V N 4.383 124.362 119.914 0.107 0.000 2.777 201 V HA 0.180 4.295 4.120 -0.009 0.000 0.306 201 V C -1.601 174.599 176.094 0.176 0.000 1.112 201 V CA -0.834 61.580 62.300 0.189 0.000 0.917 201 V CB 2.190 34.208 31.823 0.324 0.000 1.018 201 V HN 0.803 nan 8.190 nan 0.000 0.426 202 D N 4.506 124.954 120.400 0.081 0.000 2.422 202 D HA 0.259 4.893 4.640 -0.009 0.000 0.227 202 D C 1.245 177.504 176.300 -0.067 0.000 1.190 202 D CA 0.333 54.351 54.000 0.029 0.000 0.905 202 D CB 1.540 42.321 40.800 -0.031 0.000 1.034 202 D HN 0.581 nan 8.370 nan 0.000 0.507 203 V N 2.672 122.515 119.914 -0.117 0.000 2.568 203 V HA -0.257 3.857 4.120 -0.009 0.000 0.253 203 V C 2.051 177.949 176.094 -0.327 0.000 1.072 203 V CA 1.250 63.425 62.300 -0.209 0.000 1.084 203 V CB -0.697 30.961 31.823 -0.276 0.000 0.676 203 V HN 0.451 nan 8.190 nan 0.000 0.469 204 R N 1.875 122.027 120.500 -0.579 0.000 2.159 204 R HA -0.095 4.239 4.340 -0.009 0.000 0.237 204 R C 2.486 178.413 176.300 -0.622 0.000 1.131 204 R CA 1.718 57.109 56.100 -1.181 0.000 0.982 204 R CB -0.539 29.023 30.300 -1.229 0.000 0.868 204 R HN 0.822 nan 8.270 nan 0.000 0.453 205 S N -0.920 114.599 115.700 -0.301 0.000 2.548 205 S HA 0.075 4.539 4.470 -0.009 0.000 0.215 205 S C 1.641 176.215 174.600 -0.043 0.000 0.976 205 S CA -0.002 58.120 58.200 -0.132 0.000 0.908 205 S CB 0.590 63.739 63.200 -0.085 0.000 0.781 205 S HN 0.024 nan 8.310 nan 0.000 0.519 206 V N 0.527 120.416 119.914 -0.041 0.000 3.048 206 V HA 0.438 4.553 4.120 -0.009 0.000 0.241 206 V C 0.471 176.600 176.094 0.058 0.000 1.129 206 V CA 0.417 62.725 62.300 0.013 0.000 1.128 206 V CB -0.035 31.792 31.823 0.007 0.000 0.849 206 V HN 0.389 nan 8.190 nan 0.000 0.475 207 L N 1.528 122.808 121.223 0.096 0.000 2.323 207 L HA 0.521 4.856 4.340 -0.009 0.000 0.265 207 L C -2.459 174.670 176.870 0.432 0.000 1.012 207 L CA -1.931 53.025 54.840 0.192 0.000 0.820 207 L CB 2.371 44.521 42.059 0.151 0.000 1.334 207 L HN 0.002 nan 8.230 nan 0.000 0.427 208 P HA 0.094 nan 4.420 nan 0.000 0.275 208 P C -0.213 177.177 177.300 0.151 0.000 1.266 208 P CA -0.256 63.014 63.100 0.284 0.000 0.793 208 P CB 0.866 32.648 31.700 0.138 0.000 1.074 209 E N -0.588 119.357 120.200 -0.425 0.000 2.110 209 E HA -0.133 4.212 4.350 -0.009 0.000 0.193 209 E C -0.078 176.300 176.600 -0.370 0.000 0.988 209 E CA 1.398 57.244 56.400 -0.922 0.000 0.804 209 E CB -0.106 29.059 29.700 -0.891 0.000 0.745 209 E HN 0.467 nan 8.360 nan 0.000 0.458 210 W N 0.813 122.036 121.300 -0.127 0.000 2.529 210 W HA 0.376 5.033 4.660 -0.005 0.000 0.321 210 W C -0.176 176.320 176.519 -0.037 0.000 1.047 210 W CA -0.750 56.557 57.345 -0.063 0.000 1.216 210 W CB 1.262 30.641 29.460 -0.135 0.000 1.357 210 W HN -0.238 nan 8.180 nan 0.000 0.489 211 V N 0.396 120.419 119.914 0.182 0.000 3.156 211 V HA 0.726 4.840 4.120 -0.009 0.000 0.310 211 V C -0.774 175.335 176.094 0.024 0.000 1.234 211 V CA -1.830 60.511 62.300 0.068 0.000 1.065 211 V CB 2.223 34.046 31.823 -0.000 0.000 1.088 211 V HN 0.545 nan 8.190 nan 0.000 0.451 212 R N -0.106 120.347 120.500 -0.079 0.000 2.750 212 R HA 0.848 5.183 4.340 -0.009 0.000 0.281 212 R C -1.280 174.834 176.300 -0.310 0.000 0.972 212 R CA -0.578 55.445 56.100 -0.130 0.000 0.912 212 R CB 2.361 32.591 30.300 -0.116 0.000 1.187 212 R HN 1.001 nan 8.270 nan 0.000 0.464 213 V N -0.984 118.751 119.914 -0.299 0.000 2.815 213 V HA 1.033 5.147 4.120 -0.009 0.000 0.314 213 V C 0.041 175.893 176.094 -0.403 0.000 1.064 213 V CA -0.356 61.660 62.300 -0.474 0.000 0.952 213 V CB 1.641 33.291 31.823 -0.287 0.000 1.020 213 V HN 0.946 nan 8.190 nan 0.000 0.439 214 G N 1.559 109.815 108.800 -0.907 0.000 2.428 214 G HA2 0.653 4.608 3.960 -0.009 0.000 0.305 214 G HA3 0.653 4.608 3.960 -0.009 0.000 0.305 214 G C -2.106 172.244 174.900 -0.916 0.000 1.260 214 G CA -0.655 44.012 45.100 -0.721 0.000 0.853 214 G HN 0.690 nan 8.290 nan 0.000 0.480 215 F N -0.153 119.650 119.950 -0.244 0.000 2.588 215 F HA 0.846 5.367 4.527 -0.010 0.000 0.314 215 F C 0.407 176.253 175.800 0.077 0.000 1.069 215 F CA -0.795 57.156 58.000 -0.083 0.000 0.931 215 F CB 2.645 41.426 39.000 -0.365 0.000 1.260 215 F HN 0.525 nan 8.300 nan 0.000 0.465 216 S N 0.918 116.671 115.700 0.089 0.000 2.549 216 S HA 0.950 5.415 4.470 -0.009 0.000 0.280 216 S C -1.423 173.076 174.600 -0.168 0.000 1.109 216 S CA -0.261 57.856 58.200 -0.139 0.000 0.905 216 S CB 1.547 64.461 63.200 -0.477 0.000 1.081 216 S HN 1.096 nan 8.310 nan 0.000 0.477 217 A N 1.629 124.315 122.820 -0.224 0.000 2.612 217 A HA 0.989 5.304 4.320 -0.009 0.000 0.293 217 A C -1.026 176.341 177.584 -0.362 0.000 1.075 217 A CA -0.176 51.631 52.037 -0.384 0.000 0.680 217 A CB 1.176 19.857 19.000 -0.531 0.000 1.279 217 A HN 1.794 nan 8.150 nan 0.000 0.411 218 A N 0.021 122.585 122.820 -0.427 0.000 2.612 218 A HA 0.856 5.171 4.320 -0.009 0.000 0.293 218 A C -0.766 176.775 177.584 -0.071 0.000 1.075 218 A CA -0.208 51.712 52.037 -0.194 0.000 0.680 218 A CB 1.284 20.222 19.000 -0.103 0.000 1.279 218 A HN 1.519 nan 8.150 nan 0.000 0.411 219 S N -0.239 115.478 115.700 0.029 0.000 2.614 219 S HA 0.673 5.138 4.470 -0.009 0.000 0.288 219 S C 0.615 175.237 174.600 0.037 0.000 1.137 219 S CA 0.011 58.271 58.200 0.099 0.000 0.992 219 S CB 1.707 65.032 63.200 0.208 0.000 1.026 219 S HN 1.421 nan 8.310 nan 0.000 0.486 220 G N 1.224 110.015 108.800 -0.016 0.000 3.380 220 G HA2 0.187 4.142 3.960 -0.009 0.000 0.188 220 G HA3 0.187 4.142 3.960 -0.009 0.000 0.188 220 G C 0.758 175.645 174.900 -0.021 0.000 1.892 220 G CA 0.001 45.080 45.100 -0.034 0.000 0.912 220 G HN 0.670 nan 8.290 nan 0.000 0.609 221 E N -0.556 119.599 120.200 -0.075 0.000 2.152 221 E HA -0.019 4.326 4.350 -0.009 0.000 0.192 221 E C 0.405 177.008 176.600 0.005 0.000 0.983 221 E CA 0.481 56.865 56.400 -0.026 0.000 0.818 221 E CB 0.100 29.768 29.700 -0.053 0.000 0.758 221 E HN 0.240 nan 8.360 nan 0.000 0.467 222 Q N 0.037 119.731 119.800 -0.177 0.000 2.222 222 Q HA 0.260 4.595 4.340 -0.009 0.000 0.252 222 Q C -0.825 175.118 176.000 -0.096 0.000 0.926 222 Q CA -0.393 55.258 55.803 -0.254 0.000 0.899 222 Q CB 1.333 29.797 28.738 -0.457 0.000 1.250 222 Q HN 0.189 nan 8.270 nan 0.000 0.441 223 Y N -1.828 118.439 120.300 -0.055 0.000 2.638 223 Y HA 0.691 5.236 4.550 -0.009 0.000 0.339 223 Y C -0.700 175.198 175.900 -0.002 0.000 1.084 223 Y CA -1.226 56.871 58.100 -0.005 0.000 1.068 223 Y CB 1.524 39.983 38.460 -0.002 0.000 1.294 223 Y HN 0.590 nan 8.280 nan 0.000 0.480 224 Q N -0.738 119.165 119.800 0.173 0.000 2.736 224 Q HA 0.421 4.755 4.340 -0.009 0.000 0.273 224 Q C -1.618 174.322 176.000 -0.100 0.000 0.948 224 Q CA -0.941 54.864 55.803 0.003 0.000 0.854 224 Q CB 1.582 30.250 28.738 -0.116 0.000 1.569 224 Q HN 0.920 nan 8.270 nan 0.000 0.405 225 T N -0.717 113.790 114.554 -0.079 0.000 2.913 225 T HA 0.412 4.756 4.350 -0.009 0.000 0.297 225 T C -0.549 174.013 174.700 -0.229 0.000 1.029 225 T CA -0.129 61.943 62.100 -0.046 0.000 1.104 225 T CB 0.281 69.161 68.868 0.020 0.000 0.964 225 T HN 0.626 nan 8.240 nan 0.000 0.532 226 H N 0.447 119.561 119.070 0.073 0.000 2.675 226 H HA 0.378 4.929 4.556 -0.009 0.000 0.258 226 H C -0.382 174.965 175.328 0.033 0.000 1.271 226 H CA -0.568 55.518 56.048 0.063 0.000 1.462 226 H CB 0.535 30.299 29.762 0.005 0.000 1.467 226 H HN 0.651 nan 8.280 nan 0.000 0.501 227 T N 3.728 118.370 114.554 0.146 0.000 2.747 227 T HA 0.134 4.479 4.350 -0.009 0.000 0.301 227 T C 0.101 174.865 174.700 0.107 0.000 0.952 227 T CA -0.602 61.559 62.100 0.101 0.000 0.983 227 T CB 0.237 69.167 68.868 0.103 0.000 0.930 227 T HN 0.219 nan 8.240 nan 0.000 0.494 228 L N 4.184 125.391 121.223 -0.027 0.000 2.315 228 L HA 0.322 4.656 4.340 -0.009 0.000 0.283 228 L C 0.981 177.900 176.870 0.082 0.000 1.089 228 L CA 0.375 55.156 54.840 -0.098 0.000 0.833 228 L CB 0.295 42.061 42.059 -0.490 0.000 1.170 228 L HN 0.589 nan 8.230 nan 0.000 0.442 229 E N 1.914 122.243 120.200 0.215 0.000 2.166 229 E HA 0.120 4.464 4.350 -0.009 0.000 0.192 229 E C -0.065 176.766 176.600 0.384 0.000 0.967 229 E CA 0.665 57.238 56.400 0.289 0.000 0.840 229 E CB 0.301 30.117 29.700 0.194 0.000 0.795 229 E HN 0.738 nan 8.360 nan 0.000 0.470 230 S N -0.860 115.080 115.700 0.399 0.000 2.596 230 S HA 0.563 5.027 4.470 -0.009 0.000 0.270 230 S C -2.040 172.893 174.600 0.555 0.000 1.155 230 S CA -1.051 57.359 58.200 0.351 0.000 0.827 230 S CB 1.861 65.193 63.200 0.220 0.000 1.130 230 S HN 0.224 nan 8.310 nan 0.000 0.467 231 W N 1.747 123.233 121.300 0.310 0.000 3.800 231 W HA 0.628 5.284 4.660 -0.007 0.000 0.299 231 W C -1.713 175.077 176.519 0.451 0.000 1.231 231 W CA -0.127 57.496 57.345 0.464 0.000 1.232 231 W CB 1.281 31.093 29.460 0.587 0.000 1.291 231 W HN 1.331 nan 8.180 nan 0.000 0.514 232 S N 4.842 120.723 115.700 0.301 0.000 2.541 232 S HA 0.871 5.335 4.470 -0.009 0.000 0.280 232 S C -1.675 172.773 174.600 -0.254 0.000 1.112 232 S CA -0.605 57.541 58.200 -0.090 0.000 0.925 232 S CB 2.415 65.605 63.200 -0.016 0.000 1.067 232 S HN 0.703 nan 8.310 nan 0.000 0.479 233 F N 1.310 120.715 119.950 -0.909 0.000 2.601 233 F HA 0.768 5.289 4.527 -0.010 0.000 0.309 233 F C -0.774 174.606 175.800 -0.701 0.000 1.089 233 F CA -0.006 57.504 58.000 -0.817 0.000 0.940 233 F CB 2.322 40.589 39.000 -1.222 0.000 1.273 233 F HN 0.878 nan 8.300 nan 0.000 0.450 234 T N 3.233 117.209 114.554 -0.964 0.000 3.105 234 T HA 0.645 4.990 4.350 -0.009 0.000 0.321 234 T C -1.733 172.620 174.700 -0.579 0.000 1.135 234 T CA -0.246 61.530 62.100 -0.540 0.000 1.053 234 T CB 0.895 69.576 68.868 -0.311 0.000 1.133 234 T HN 1.021 nan 8.240 nan 0.000 0.463 235 S N 2.649 118.233 115.700 -0.194 0.000 2.549 235 S HA 0.860 5.324 4.470 -0.009 0.000 0.280 235 S C -1.046 173.574 174.600 0.033 0.000 1.109 235 S CA -0.707 57.486 58.200 -0.012 0.000 0.905 235 S CB 2.133 65.464 63.200 0.218 0.000 1.081 235 S HN 0.741 nan 8.310 nan 0.000 0.477 236 T N 2.772 117.345 114.554 0.032 0.000 2.991 236 T HA 0.396 4.741 4.350 -0.009 0.000 0.303 236 T C -0.510 174.181 174.700 -0.015 0.000 1.015 236 T CA -0.613 61.489 62.100 0.004 0.000 1.007 236 T CB 0.880 69.737 68.868 -0.017 0.000 1.034 236 T HN 0.672 nan 8.240 nan 0.000 0.446 237 L N 3.869 125.055 121.223 -0.060 0.000 2.410 237 L HA 0.473 4.807 4.340 -0.009 0.000 0.273 237 L C -0.421 176.354 176.870 -0.158 0.000 1.152 237 L CA -0.158 54.602 54.840 -0.133 0.000 0.855 237 L CB 0.284 42.203 42.059 -0.232 0.000 1.129 237 L HN 0.419 nan 8.230 nan 0.000 0.463 238 L N 2.989 124.113 121.223 -0.165 0.000 2.371 238 L HA 0.443 4.778 4.340 -0.009 0.000 0.262 238 L C -1.188 175.563 176.870 -0.198 0.000 1.006 238 L CA -0.884 53.867 54.840 -0.148 0.000 0.818 238 L CB 2.081 44.107 42.059 -0.055 0.000 1.354 238 L HN 0.285 nan 8.230 nan 0.000 0.415 239 Y N 0.276 120.570 120.300 -0.010 0.000 2.350 239 Y HA 0.311 4.856 4.550 -0.009 0.000 0.340 239 Y C 0.614 176.505 175.900 -0.016 0.000 1.006 239 Y CA -0.244 57.852 58.100 -0.006 0.000 1.166 239 Y CB 1.440 39.898 38.460 -0.004 0.000 1.168 239 Y HN 0.412 nan 8.280 nan 0.000 0.502 240 T N 2.904 117.528 114.554 0.117 0.000 2.922 240 T HA 0.851 5.195 4.350 -0.009 0.000 0.285 240 T C -0.225 174.505 174.700 0.049 0.000 1.005 240 T CA -0.323 61.806 62.100 0.049 0.000 1.061 240 T CB 1.269 70.142 68.868 0.008 0.000 1.007 240 T HN 0.817 nan 8.240 nan 0.000 0.502 241 A N 0.000 122.830 122.820 0.017 0.000 2.254 241 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486