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 1q8o_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 0.000 176.332 176.300 0.053 0.000 2.045 2 D CA 0.000 54.040 54.000 0.066 0.000 0.868 2 D CB 0.000 40.819 40.800 0.032 0.000 0.688 3 S N 0.402 116.150 115.700 0.080 0.000 2.548 3 S HA 0.813 5.277 4.470 -0.010 0.000 0.286 3 S C -1.132 173.534 174.600 0.110 0.000 1.098 3 S CA -0.781 57.464 58.200 0.076 0.000 0.930 3 S CB 2.929 66.156 63.200 0.045 0.000 1.070 3 S HN 0.139 nan 8.310 nan 0.000 0.480 4 L N 1.411 122.709 121.223 0.125 0.000 2.505 4 L HA 0.870 5.204 4.340 -0.010 0.000 0.259 4 L C -1.223 175.708 176.870 0.103 0.000 0.952 4 L CA 0.194 55.130 54.840 0.158 0.000 0.840 4 L CB 2.124 44.336 42.059 0.254 0.000 1.358 4 L HN 1.206 nan 8.230 nan 0.000 0.409 5 S N 2.657 118.384 115.700 0.046 0.000 2.537 5 S HA 0.903 5.368 4.470 -0.010 0.000 0.271 5 S C -1.123 173.401 174.600 -0.127 0.000 1.148 5 S CA -0.635 57.484 58.200 -0.135 0.000 0.868 5 S CB 1.416 64.531 63.200 -0.141 0.000 1.115 5 S HN 1.048 nan 8.310 nan 0.000 0.461 6 F N -1.245 118.551 119.950 -0.256 0.000 2.631 6 F HA 0.969 5.489 4.527 -0.011 0.000 0.308 6 F C -0.314 175.239 175.800 -0.413 0.000 1.097 6 F CA -0.780 56.965 58.000 -0.425 0.000 0.952 6 F CB 1.255 39.788 39.000 -0.779 0.000 1.307 6 F HN 0.951 nan 8.300 nan 0.000 0.450 7 G N 1.197 109.874 108.800 -0.204 0.000 2.687 7 G HA2 0.615 4.569 3.960 -0.010 0.000 0.301 7 G HA3 0.615 4.569 3.960 -0.010 0.000 0.301 7 G C -2.331 172.407 174.900 -0.272 0.000 1.416 7 G CA -0.694 44.308 45.100 -0.164 0.000 1.005 7 G HN 0.517 nan 8.290 nan 0.000 0.509 8 F N 2.936 122.843 119.950 -0.072 0.000 2.363 8 F HA 0.350 4.872 4.527 -0.010 0.000 0.366 8 F C -1.623 174.036 175.800 -0.236 0.000 1.083 8 F CA -2.094 55.745 58.000 -0.268 0.000 1.176 8 F CB 2.629 41.218 39.000 -0.686 0.000 1.432 8 F HN 0.302 nan 8.300 nan 0.000 0.482 9 P HA -0.088 nan 4.420 nan 0.000 0.216 9 P C 0.440 177.751 177.300 0.019 0.000 1.150 9 P CA 1.454 64.566 63.100 0.021 0.000 0.837 9 P CB 0.237 31.942 31.700 0.008 0.000 0.786 10 T N -5.367 109.163 114.554 -0.041 0.000 2.696 10 T HA 0.543 4.887 4.350 -0.010 0.000 0.291 10 T C -1.235 173.378 174.700 -0.144 0.000 1.095 10 T CA -0.702 61.403 62.100 0.008 0.000 1.026 10 T CB 0.835 69.758 68.868 0.091 0.000 1.390 10 T HN -0.303 nan 8.240 nan 0.000 0.513 11 F N 1.477 121.549 119.950 0.203 0.000 2.564 11 F HA 0.483 5.003 4.527 -0.011 0.000 0.361 11 F C -2.610 173.295 175.800 0.176 0.000 1.161 11 F CA -2.082 56.048 58.000 0.216 0.000 1.198 11 F CB 1.306 40.391 39.000 0.140 0.000 1.424 11 F HN 0.294 nan 8.300 nan 0.000 0.517 12 P HA 0.016 nan 4.420 nan 0.000 0.270 12 P C 0.801 178.235 177.300 0.223 0.000 1.223 12 P CA 0.217 63.441 63.100 0.208 0.000 0.785 12 P CB 0.795 32.591 31.700 0.160 0.000 0.923 13 S N -0.745 115.046 115.700 0.151 0.000 2.515 13 S HA -0.104 4.361 4.470 -0.010 0.000 0.231 13 S C 0.898 175.571 174.600 0.121 0.000 0.987 13 S CA 0.699 58.970 58.200 0.118 0.000 0.936 13 S CB -0.636 62.601 63.200 0.061 0.000 0.766 13 S HN 0.413 nan 8.310 nan 0.000 0.528 14 D N 2.427 122.907 120.400 0.133 0.000 2.741 14 D HA 0.178 4.812 4.640 -0.010 0.000 0.233 14 D C -0.363 176.040 176.300 0.172 0.000 1.160 14 D CA -0.165 53.908 54.000 0.123 0.000 1.003 14 D CB -0.169 40.687 40.800 0.093 0.000 1.064 14 D HN 0.222 nan 8.370 nan 0.000 0.503 15 Q N 1.402 121.339 119.800 0.228 0.000 2.235 15 Q HA 0.251 4.585 4.340 -0.010 0.000 0.250 15 Q C 0.705 176.836 176.000 0.218 0.000 0.909 15 Q CA -0.299 55.681 55.803 0.294 0.000 0.910 15 Q CB 2.033 31.037 28.738 0.443 0.000 1.223 15 Q HN 0.207 nan 8.270 nan 0.000 0.432 16 K N 0.830 121.333 120.400 0.172 0.000 2.474 16 K HA 0.181 4.495 4.320 -0.010 0.000 0.202 16 K C 0.243 176.853 176.600 0.017 0.000 1.248 16 K CA 0.217 56.556 56.287 0.087 0.000 0.946 16 K CB 0.753 33.286 32.500 0.055 0.000 1.102 16 K HN 0.400 nan 8.250 nan 0.000 0.541 17 N N 1.008 119.715 118.700 0.012 0.000 2.273 17 N HA 0.173 4.907 4.740 -0.010 0.000 0.231 17 N C -0.358 174.997 175.510 -0.260 0.000 1.134 17 N CA 0.079 53.000 53.050 -0.215 0.000 0.856 17 N CB 1.073 39.340 38.487 -0.367 0.000 1.068 17 N HN 0.058 nan 8.380 nan 0.000 0.510 18 L N 1.198 122.350 121.223 -0.118 0.000 2.322 18 L HA 0.537 4.871 4.340 -0.010 0.000 0.281 18 L C -0.079 176.553 176.870 -0.396 0.000 1.014 18 L CA -0.651 54.014 54.840 -0.292 0.000 0.815 18 L CB 2.154 43.926 42.059 -0.479 0.000 1.247 18 L HN -0.163 nan 8.230 nan 0.000 0.421 19 I N 3.237 123.589 120.570 -0.364 0.000 2.312 19 I HA 0.228 4.392 4.170 -0.010 0.000 0.291 19 I C -0.663 175.269 176.117 -0.309 0.000 1.031 19 I CA -0.135 61.029 61.300 -0.228 0.000 1.293 19 I CB 0.575 38.489 38.000 -0.144 0.000 1.403 19 I HN 0.328 nan 8.210 nan 0.000 0.484 20 F N 5.216 125.150 119.950 -0.027 0.000 2.408 20 F HA 0.437 4.958 4.527 -0.010 0.000 0.344 20 F C 0.418 176.199 175.800 -0.032 0.000 1.112 20 F CA -0.348 57.632 58.000 -0.033 0.000 1.096 20 F CB 1.066 40.044 39.000 -0.036 0.000 1.129 20 F HN 0.389 nan 8.300 nan 0.000 0.486 21 Q N 1.579 121.457 119.800 0.130 0.000 2.394 21 Q HA 0.633 4.967 4.340 -0.010 0.000 0.273 21 Q C 0.437 176.461 176.000 0.041 0.000 1.089 21 Q CA -0.608 55.231 55.803 0.060 0.000 0.812 21 Q CB 2.551 31.300 28.738 0.019 0.000 1.353 21 Q HN 0.891 nan 8.270 nan 0.000 0.438 22 G N 2.090 110.898 108.800 0.013 0.000 2.556 22 G HA2 -0.293 3.662 3.960 -0.010 0.000 0.283 22 G HA3 -0.293 3.662 3.960 -0.010 0.000 0.283 22 G C -0.174 174.725 174.900 -0.002 0.000 1.177 22 G CA 0.288 45.384 45.100 -0.007 0.000 0.978 22 G HN 0.749 nan 8.290 nan 0.000 0.554 23 D N 1.979 122.372 120.400 -0.012 0.000 2.340 23 D HA 0.442 5.076 4.640 -0.010 0.000 0.217 23 D C 1.332 177.625 176.300 -0.012 0.000 1.081 23 D CA 0.788 54.777 54.000 -0.019 0.000 0.842 23 D CB 0.024 40.809 40.800 -0.025 0.000 0.934 23 D HN 0.845 nan 8.370 nan 0.000 0.511 24 A N 1.528 124.365 122.820 0.029 0.000 2.477 24 A HA 0.332 4.646 4.320 -0.010 0.000 0.246 24 A C 0.474 178.060 177.584 0.003 0.000 1.078 24 A CA 0.175 52.257 52.037 0.075 0.000 0.770 24 A CB 0.220 19.331 19.000 0.186 0.000 1.011 24 A HN 0.245 nan 8.150 nan 0.000 0.494 25 Q N 1.198 120.954 119.800 -0.074 0.000 2.633 25 Q HA 0.548 4.882 4.340 -0.010 0.000 0.289 25 Q C -1.556 174.346 176.000 -0.164 0.000 0.940 25 Q CA -1.048 54.571 55.803 -0.307 0.000 0.785 25 Q CB 0.725 29.312 28.738 -0.253 0.000 1.467 25 Q HN 0.418 nan 8.270 nan 0.000 0.401 26 I N 1.477 121.926 120.570 -0.201 0.000 2.428 26 I HA 0.417 4.581 4.170 -0.010 0.000 0.289 26 I C -0.358 175.744 176.117 -0.025 0.000 1.019 26 I CA -0.044 61.231 61.300 -0.042 0.000 1.351 26 I CB 0.670 38.693 38.000 0.037 0.000 1.412 26 I HN 0.635 nan 8.210 nan 0.000 0.513 27 K N 5.421 125.830 120.400 0.016 0.000 2.588 27 K HA 0.260 4.574 4.320 -0.010 0.000 0.250 27 K C -0.709 175.923 176.600 0.052 0.000 0.972 27 K CA -0.745 55.555 56.287 0.022 0.000 0.821 27 K CB 1.636 34.140 32.500 0.006 0.000 1.249 27 K HN 0.510 nan 8.250 nan 0.000 0.442 28 N N 2.527 121.261 118.700 0.057 0.000 2.727 28 N HA -0.195 4.540 4.740 -0.010 0.000 0.251 28 N C -0.956 174.615 175.510 0.102 0.000 1.040 28 N CA 0.955 54.046 53.050 0.069 0.000 0.712 28 N CB -1.065 37.458 38.487 0.059 0.000 0.912 28 N HN 0.914 nan 8.380 nan 0.000 0.545 29 N N -2.530 116.246 118.700 0.126 0.000 2.693 29 N HA -0.217 4.517 4.740 -0.010 0.000 0.249 29 N C -0.213 175.453 175.510 0.260 0.000 1.119 29 N CA 1.509 54.671 53.050 0.186 0.000 0.717 29 N CB -0.832 37.746 38.487 0.151 0.000 1.071 29 N HN 0.829 nan 8.380 nan 0.000 0.555 30 A N -1.457 121.490 122.820 0.211 0.000 2.566 30 A HA 0.770 5.084 4.320 -0.010 0.000 0.292 30 A C -0.602 176.997 177.584 0.026 0.000 1.112 30 A CA -0.590 51.562 52.037 0.192 0.000 0.707 30 A CB 1.589 20.671 19.000 0.136 0.000 1.302 30 A HN 0.046 nan 8.150 nan 0.000 0.409 31 V N 2.471 122.273 119.914 -0.187 0.000 2.364 31 V HA 0.282 4.396 4.120 -0.010 0.000 0.272 31 V C -0.488 175.528 176.094 -0.129 0.000 1.036 31 V CA -0.440 61.704 62.300 -0.259 0.000 0.880 31 V CB 1.135 32.597 31.823 -0.601 0.000 0.991 31 V HN 0.765 nan 8.190 nan 0.000 0.460 32 Q N 4.887 124.655 119.800 -0.054 0.000 2.441 32 Q HA 0.366 4.700 4.340 -0.010 0.000 0.234 32 Q C 0.882 176.875 176.000 -0.012 0.000 1.078 32 Q CA -0.105 55.691 55.803 -0.013 0.000 0.907 32 Q CB 1.463 30.200 28.738 -0.001 0.000 1.269 32 Q HN 0.703 nan 8.270 nan 0.000 0.502 33 L N 0.831 122.046 121.223 -0.013 0.000 2.083 33 L HA -0.112 4.223 4.340 -0.010 0.000 0.209 33 L C 1.144 178.009 176.870 -0.008 0.000 1.083 33 L CA 1.185 56.010 54.840 -0.024 0.000 0.752 33 L CB -0.199 41.822 42.059 -0.064 0.000 0.899 33 L HN 0.466 nan 8.230 nan 0.000 0.433 34 T N -2.499 112.082 114.554 0.045 0.000 2.929 34 T HA 0.262 4.606 4.350 -0.010 0.000 0.284 34 T C -0.214 174.512 174.700 0.043 0.000 1.014 34 T CA -0.909 61.223 62.100 0.053 0.000 1.051 34 T CB 2.222 71.187 68.868 0.162 0.000 1.028 34 T HN -0.037 nan 8.240 nan 0.000 0.485 35 K N 1.316 121.724 120.400 0.014 0.000 2.436 35 K HA 0.293 4.608 4.320 -0.010 0.000 0.275 35 K C -0.023 176.574 176.600 -0.005 0.000 0.999 35 K CA -0.121 56.162 56.287 -0.007 0.000 0.980 35 K CB 0.125 32.609 32.500 -0.027 0.000 0.919 35 K HN 0.942 nan 8.250 nan 0.000 0.484 36 T N 0.322 114.868 114.554 -0.014 0.000 2.906 36 T HA 0.297 4.641 4.350 -0.010 0.000 0.295 36 T C -0.560 174.123 174.700 -0.028 0.000 1.061 36 T CA -1.092 60.999 62.100 -0.015 0.000 1.000 36 T CB 1.428 70.298 68.868 0.004 0.000 1.103 36 T HN 0.655 nan 8.240 nan 0.000 0.486 37 D N 0.939 121.319 120.400 -0.034 0.000 2.440 37 D HA 0.340 4.974 4.640 -0.010 0.000 0.269 37 D C 1.448 177.735 176.300 -0.022 0.000 1.249 37 D CA -0.541 53.438 54.000 -0.035 0.000 1.055 37 D CB -0.216 40.559 40.800 -0.042 0.000 1.104 37 D HN 0.353 nan 8.370 nan 0.000 0.561 38 S N -0.456 115.232 115.700 -0.020 0.000 2.365 38 S HA -0.201 4.263 4.470 -0.010 0.000 0.225 38 S C 1.395 175.991 174.600 -0.007 0.000 1.039 38 S CA 1.428 59.620 58.200 -0.014 0.000 1.033 38 S CB -0.797 62.395 63.200 -0.013 0.000 0.887 38 S HN 0.693 nan 8.310 nan 0.000 0.447 39 N N 0.951 119.648 118.700 -0.005 0.000 2.434 39 N HA 0.110 4.845 4.740 -0.010 0.000 0.196 39 N C 0.991 176.505 175.510 0.007 0.000 1.183 39 N CA 0.834 53.885 53.050 0.002 0.000 0.849 39 N CB -0.071 38.418 38.487 0.003 0.000 0.992 39 N HN 0.509 nan 8.380 nan 0.000 0.460 40 G N 0.374 109.176 108.800 0.004 0.000 2.143 40 G HA2 -0.276 3.678 3.960 -0.010 0.000 0.249 40 G HA3 -0.276 3.678 3.960 -0.010 0.000 0.249 40 G C -0.527 174.384 174.900 0.018 0.000 0.981 40 G CA -0.231 44.876 45.100 0.011 0.000 0.665 40 G HN 0.555 nan 8.290 nan 0.000 0.528 41 N N 2.031 120.739 118.700 0.013 0.000 2.518 41 N HA 0.447 5.181 4.740 -0.010 0.000 0.283 41 N C -2.345 173.174 175.510 0.016 0.000 1.119 41 N CA -1.414 51.652 53.050 0.027 0.000 0.983 41 N CB 1.563 40.065 38.487 0.026 0.000 1.139 41 N HN 0.129 nan 8.380 nan 0.000 0.465 42 P HA -0.008 nan 4.420 nan 0.000 0.268 42 P C -0.517 176.714 177.300 -0.114 0.000 1.205 42 P CA -0.110 63.032 63.100 0.070 0.000 0.771 42 P CB 0.976 32.801 31.700 0.209 0.000 0.858 43 V N -0.393 119.418 119.914 -0.171 0.000 3.019 43 V HA 0.880 4.994 4.120 -0.010 0.000 0.317 43 V C 0.005 175.910 176.094 -0.314 0.000 1.094 43 V CA -1.325 60.746 62.300 -0.381 0.000 1.000 43 V CB 1.193 32.890 31.823 -0.210 0.000 1.060 43 V HN 0.702 nan 8.190 nan 0.000 0.443 44 A N 0.901 123.497 122.820 -0.373 0.000 2.272 44 A HA 0.660 4.974 4.320 -0.010 0.000 0.275 44 A C 0.769 178.320 177.584 -0.055 0.000 1.096 44 A CA 0.236 52.208 52.037 -0.109 0.000 0.822 44 A CB -0.037 18.926 19.000 -0.063 0.000 1.088 44 A HN 2.150 nan 8.150 nan 0.000 0.495 45 S N -0.719 114.974 115.700 -0.012 0.000 3.386 45 S HA -0.098 4.366 4.470 -0.010 0.000 0.403 45 S C -0.070 174.516 174.600 -0.024 0.000 0.893 45 S CA 1.129 59.319 58.200 -0.017 0.000 1.336 45 S CB -1.553 61.632 63.200 -0.024 0.000 0.925 45 S HN 1.688 nan 8.310 nan 0.000 0.589 46 T N 0.991 115.535 114.554 -0.015 0.000 2.993 46 T HA 0.605 4.949 4.350 -0.010 0.000 0.312 46 T C -0.744 173.934 174.700 -0.037 0.000 1.115 46 T CA -0.443 61.643 62.100 -0.023 0.000 1.027 46 T CB 1.402 70.262 68.868 -0.014 0.000 1.116 46 T HN 0.281 nan 8.240 nan 0.000 0.464 47 V N 3.016 122.901 119.914 -0.049 0.000 2.823 47 V HA 0.997 5.111 4.120 -0.010 0.000 0.312 47 V C 0.543 176.596 176.094 -0.067 0.000 1.072 47 V CA -0.425 61.829 62.300 -0.076 0.000 0.937 47 V CB 2.035 33.811 31.823 -0.077 0.000 1.013 47 V HN 1.223 nan 8.190 nan 0.000 0.430 48 G N 3.026 111.774 108.800 -0.085 0.000 2.742 48 G HA2 0.781 4.735 3.960 -0.010 0.000 0.296 48 G HA3 0.781 4.735 3.960 -0.010 0.000 0.296 48 G C -1.596 173.270 174.900 -0.056 0.000 1.436 48 G CA -0.793 44.278 45.100 -0.049 0.000 0.928 48 G HN 0.609 nan 8.290 nan 0.000 0.520 49 R N -0.082 120.411 120.500 -0.011 0.000 2.710 49 R HA 0.664 4.998 4.340 -0.010 0.000 0.270 49 R C -0.909 175.400 176.300 0.014 0.000 1.021 49 R CA -0.944 55.165 56.100 0.016 0.000 0.889 49 R CB 2.409 32.727 30.300 0.030 0.000 1.243 49 R HN 0.746 nan 8.270 nan 0.000 0.464 50 I N -1.227 119.334 120.570 -0.015 0.000 2.828 50 I HA 0.678 4.842 4.170 -0.010 0.000 0.302 50 I C -1.249 174.803 176.117 -0.109 0.000 1.101 50 I CA -1.204 59.994 61.300 -0.169 0.000 1.031 50 I CB 2.249 40.054 38.000 -0.325 0.000 1.231 50 I HN 0.361 nan 8.210 nan 0.000 0.427 51 L N 3.913 125.053 121.223 -0.139 0.000 2.445 51 L HA 0.479 4.813 4.340 -0.010 0.000 0.262 51 L C -1.016 175.855 176.870 0.001 0.000 0.974 51 L CA -0.598 54.193 54.840 -0.081 0.000 0.822 51 L CB 2.617 44.600 42.059 -0.127 0.000 1.339 51 L HN 0.554 nan 8.230 nan 0.000 0.409 52 F N 1.198 121.135 119.950 -0.022 0.000 2.484 52 F HA 0.104 4.625 4.527 -0.010 0.000 0.360 52 F C 1.543 177.253 175.800 -0.149 0.000 1.101 52 F CA 0.313 58.225 58.000 -0.146 0.000 1.251 52 F CB 1.536 40.288 39.000 -0.414 0.000 1.132 52 F HN 0.658 nan 8.300 nan 0.000 0.570 53 S N 4.289 119.505 115.700 -0.807 0.000 2.368 53 S HA -0.018 4.446 4.470 -0.010 0.000 0.225 53 S C 1.065 175.426 174.600 -0.399 0.000 1.030 53 S CA 0.432 58.313 58.200 -0.530 0.000 0.999 53 S CB -0.857 62.042 63.200 -0.502 0.000 0.844 53 S HN 0.842 nan 8.310 nan 0.000 0.459 54 A N 2.337 124.843 122.820 -0.522 0.000 2.492 54 A HA 0.329 4.644 4.320 -0.010 0.000 0.254 54 A C 0.278 177.935 177.584 0.121 0.000 1.091 54 A CA -0.431 51.563 52.037 -0.071 0.000 0.768 54 A CB -0.052 19.049 19.000 0.168 0.000 1.028 54 A HN 0.617 nan 8.150 nan 0.000 0.498 55 Q N 1.072 120.944 119.800 0.119 0.000 2.352 55 Q HA 0.356 4.690 4.340 -0.010 0.000 0.260 55 Q C -0.577 175.658 176.000 0.392 0.000 0.976 55 Q CA -0.205 55.732 55.803 0.223 0.000 0.881 55 Q CB 1.217 30.076 28.738 0.203 0.000 1.235 55 Q HN 0.532 nan 8.270 nan 0.000 0.419 56 V N 2.112 122.201 119.914 0.292 0.000 2.439 56 V HA 0.077 4.191 4.120 -0.010 0.000 0.282 56 V C -0.180 175.952 176.094 0.064 0.000 1.039 56 V CA -0.473 61.957 62.300 0.217 0.000 0.913 56 V CB 1.119 33.018 31.823 0.126 0.000 0.983 56 V HN 0.743 nan 8.190 nan 0.000 0.460 57 H N 4.075 122.940 119.070 -0.341 0.000 3.008 57 H HA 0.164 4.715 4.556 -0.008 0.000 0.268 57 H C 0.821 175.932 175.328 -0.361 0.000 1.323 57 H CA -0.693 54.818 56.048 -0.895 0.000 1.401 57 H CB 0.919 29.985 29.762 -1.159 0.000 1.556 57 H HN 0.625 nan 8.280 nan 0.000 0.502 58 L N 6.818 127.996 121.223 -0.075 0.000 2.093 58 L HA -0.008 4.326 4.340 -0.010 0.000 0.208 58 L C -0.053 176.937 176.870 0.199 0.000 1.085 58 L CA 0.973 55.890 54.840 0.129 0.000 0.755 58 L CB 0.016 42.219 42.059 0.240 0.000 0.904 58 L HN 0.617 nan 8.230 nan 0.000 0.435 59 W N -1.400 119.765 121.300 -0.225 0.000 3.146 59 W HA 0.466 5.122 4.660 -0.006 0.000 0.319 59 W C -1.208 175.100 176.519 -0.352 0.000 1.258 59 W CA -1.032 56.163 57.345 -0.250 0.000 1.189 59 W CB 0.524 29.927 29.460 -0.095 0.000 1.412 59 W HN -0.077 nan 8.180 nan 0.000 0.567 60 E N 2.377 122.458 120.200 -0.198 0.000 2.279 60 E HA 0.159 4.503 4.350 -0.010 0.000 0.252 60 E C 0.735 177.337 176.600 0.004 0.000 0.894 60 E CA -0.315 55.932 56.400 -0.256 0.000 0.785 60 E CB 2.191 31.678 29.700 -0.355 0.000 1.237 60 E HN 0.543 nan 8.360 nan 0.000 0.418 61 K N 2.068 122.461 120.400 -0.012 0.000 2.063 61 K HA -0.183 4.131 4.320 -0.010 0.000 0.208 61 K C 1.777 178.449 176.600 0.120 0.000 1.048 61 K CA 2.184 58.570 56.287 0.165 0.000 0.928 61 K CB 0.045 32.612 32.500 0.111 0.000 0.713 61 K HN 0.500 nan 8.250 nan 0.000 0.442 62 S N 0.045 115.788 115.700 0.072 0.000 2.368 62 S HA -0.140 4.324 4.470 -0.010 0.000 0.225 62 S C 1.923 176.581 174.600 0.098 0.000 1.030 62 S CA 1.533 59.782 58.200 0.081 0.000 0.999 62 S CB -0.411 62.832 63.200 0.072 0.000 0.844 62 S HN 0.417 nan 8.310 nan 0.000 0.459 63 S N 0.140 115.891 115.700 0.084 0.000 2.556 63 S HA 0.333 4.797 4.470 -0.010 0.000 0.216 63 S C 0.786 175.476 174.600 0.150 0.000 0.970 63 S CA 0.492 58.773 58.200 0.135 0.000 0.912 63 S CB -0.256 62.979 63.200 0.059 0.000 0.790 63 S HN 0.898 nan 8.310 nan 0.000 0.504 64 S N 0.753 116.523 115.700 0.117 0.000 3.587 64 S HA -0.190 4.274 4.470 -0.010 0.000 0.337 64 S C 0.035 174.672 174.600 0.063 0.000 1.119 64 S CA 0.374 58.652 58.200 0.130 0.000 0.976 64 S CB -1.446 61.848 63.200 0.157 0.000 0.922 64 S HN 0.803 nan 8.310 nan 0.000 0.503 65 R N 0.037 120.507 120.500 -0.050 0.000 2.604 65 R HA 0.725 5.060 4.340 -0.010 0.000 0.287 65 R C -0.542 175.742 176.300 -0.027 0.000 0.970 65 R CA -0.692 55.307 56.100 -0.168 0.000 0.946 65 R CB 1.804 31.829 30.300 -0.457 0.000 1.127 65 R HN 0.162 nan 8.270 nan 0.000 0.473 66 V N 1.451 121.362 119.914 -0.004 0.000 2.709 66 V HA 0.478 4.592 4.120 -0.010 0.000 0.308 66 V C -0.148 175.998 176.094 0.087 0.000 1.062 66 V CA -1.095 61.269 62.300 0.105 0.000 0.901 66 V CB 1.854 33.765 31.823 0.147 0.000 1.003 66 V HN 0.949 nan 8.190 nan 0.000 0.425 67 A N 3.204 126.112 122.820 0.147 0.000 2.388 67 A HA 0.458 4.772 4.320 -0.010 0.000 0.257 67 A C 0.207 177.938 177.584 0.244 0.000 1.095 67 A CA -0.187 51.946 52.037 0.159 0.000 0.791 67 A CB 0.161 19.277 19.000 0.194 0.000 1.029 67 A HN 0.838 nan 8.150 nan 0.000 0.489 68 N N 1.562 120.332 118.700 0.117 0.000 2.422 68 N HA 0.531 5.265 4.740 -0.010 0.000 0.266 68 N C -1.318 174.235 175.510 0.072 0.000 1.007 68 N CA -0.199 52.862 53.050 0.018 0.000 0.941 68 N CB 0.661 39.109 38.487 -0.065 0.000 1.115 68 N HN 0.485 nan 8.380 nan 0.000 0.492 69 F N 0.979 120.969 119.950 0.066 0.000 2.603 69 F HA 0.553 5.074 4.527 -0.009 0.000 0.317 69 F C -0.759 174.947 175.800 -0.157 0.000 1.066 69 F CA -1.064 56.864 58.000 -0.120 0.000 0.941 69 F CB 1.314 40.271 39.000 -0.072 0.000 1.291 69 F HN 0.388 nan 8.300 nan 0.000 0.472 70 Q N 1.785 121.549 119.800 -0.060 0.000 2.271 70 Q HA 0.527 4.861 4.340 -0.010 0.000 0.268 70 Q C -1.921 173.972 176.000 -0.178 0.000 1.021 70 Q CA -0.584 55.182 55.803 -0.062 0.000 0.802 70 Q CB 2.159 30.823 28.738 -0.122 0.000 1.282 70 Q HN 0.956 nan 8.270 nan 0.000 0.431 71 S N 2.346 118.069 115.700 0.037 0.000 2.596 71 S HA 0.333 4.798 4.470 -0.010 0.000 0.318 71 S C -1.556 173.157 174.600 0.189 0.000 1.097 71 S CA -0.265 58.023 58.200 0.145 0.000 1.080 71 S CB 1.686 64.875 63.200 -0.017 0.000 0.991 71 S HN 0.528 nan 8.310 nan 0.000 0.471 72 Q N 4.703 124.663 119.800 0.268 0.000 2.316 72 Q HA 0.816 5.150 4.340 -0.010 0.000 0.264 72 Q C -1.257 175.011 176.000 0.447 0.000 0.987 72 Q CA -0.618 55.279 55.803 0.155 0.000 0.852 72 Q CB 1.129 29.908 28.738 0.068 0.000 1.287 72 Q HN 0.849 nan 8.270 nan 0.000 0.448 73 F N -0.732 119.374 119.950 0.260 0.000 2.773 73 F HA 0.865 5.386 4.527 -0.010 0.000 0.314 73 F C -0.792 175.098 175.800 0.149 0.000 1.160 73 F CA -0.516 57.657 58.000 0.288 0.000 0.920 73 F CB 1.157 40.369 39.000 0.355 0.000 1.323 73 F HN 0.639 nan 8.300 nan 0.000 0.457 74 S N 0.987 116.916 115.700 0.381 0.000 2.546 74 S HA 0.916 5.380 4.470 -0.010 0.000 0.274 74 S C -1.342 173.418 174.600 0.267 0.000 1.121 74 S CA -0.621 57.673 58.200 0.155 0.000 0.887 74 S CB 2.096 65.330 63.200 0.057 0.000 1.094 74 S HN 1.540 nan 8.310 nan 0.000 0.474 75 F N -0.726 119.277 119.950 0.088 0.000 2.685 75 F HA 0.917 5.438 4.527 -0.010 0.000 0.315 75 F C -0.824 175.025 175.800 0.083 0.000 1.126 75 F CA -0.729 57.305 58.000 0.058 0.000 0.950 75 F CB 1.302 40.309 39.000 0.011 0.000 1.360 75 F HN 0.858 nan 8.300 nan 0.000 0.469 76 S N 1.280 117.167 115.700 0.312 0.000 2.546 76 S HA 0.846 5.310 4.470 -0.010 0.000 0.274 76 S C -1.653 173.127 174.600 0.301 0.000 1.121 76 S CA -0.873 57.460 58.200 0.222 0.000 0.887 76 S CB 1.822 65.099 63.200 0.128 0.000 1.094 76 S HN 0.874 nan 8.310 nan 0.000 0.474 77 L N 1.244 122.619 121.223 0.253 0.000 2.362 77 L HA 0.878 5.212 4.340 -0.010 0.000 0.275 77 L C 0.008 176.924 176.870 0.076 0.000 0.998 77 L CA -0.766 54.160 54.840 0.145 0.000 0.820 77 L CB 1.761 43.939 42.059 0.198 0.000 1.270 77 L HN 0.980 nan 8.230 nan 0.000 0.415 78 K N 1.145 121.562 120.400 0.029 0.000 2.427 78 K HA 0.827 5.141 4.320 -0.010 0.000 0.252 78 K C -0.918 175.694 176.600 0.020 0.000 0.931 78 K CA -0.652 55.653 56.287 0.029 0.000 0.793 78 K CB 2.231 34.755 32.500 0.040 0.000 1.211 78 K HN 0.544 nan 8.250 nan 0.000 0.426 79 S N 2.260 117.970 115.700 0.017 0.000 2.563 79 S HA 0.576 5.040 4.470 -0.010 0.000 0.279 79 S C -2.335 172.269 174.600 0.006 0.000 1.155 79 S CA -0.717 57.492 58.200 0.015 0.000 0.928 79 S CB 1.946 65.123 63.200 -0.038 0.000 1.107 79 S HN 0.397 nan 8.310 nan 0.000 0.462 80 P HA 0.059 nan 4.420 nan 0.000 0.218 80 P C 0.173 177.464 177.300 -0.015 0.000 1.149 80 P CA 0.819 63.936 63.100 0.028 0.000 0.817 80 P CB 0.092 31.841 31.700 0.081 0.000 0.785 81 L N -1.291 119.885 121.223 -0.078 0.000 2.543 81 L HA 0.183 4.517 4.340 -0.010 0.000 0.231 81 L C 1.294 178.120 176.870 -0.075 0.000 1.194 81 L CA 0.218 54.991 54.840 -0.112 0.000 0.823 81 L CB 0.066 41.975 42.059 -0.250 0.000 1.374 81 L HN -0.128 nan 8.230 nan 0.000 0.507 82 S N -2.999 112.666 115.700 -0.059 0.000 2.937 82 S HA 0.215 4.679 4.470 -0.010 0.000 0.252 82 S C 0.194 174.788 174.600 -0.009 0.000 1.022 82 S CA -0.579 57.604 58.200 -0.028 0.000 1.079 82 S CB -0.389 62.801 63.200 -0.017 0.000 1.035 82 S HN 0.692 nan 8.310 nan 0.000 0.594 83 N N 1.756 120.442 118.700 -0.023 0.000 2.480 83 N HA 0.285 5.019 4.740 -0.010 0.000 0.281 83 N C 0.420 175.949 175.510 0.032 0.000 1.381 83 N CA -0.535 52.541 53.050 0.043 0.000 0.903 83 N CB 0.860 39.382 38.487 0.059 0.000 1.274 83 N HN 0.486 nan 8.380 nan 0.000 0.505 84 G N 0.667 109.464 108.800 -0.005 0.000 2.321 84 G HA2 0.401 4.355 3.960 -0.010 0.000 0.237 84 G HA3 0.401 4.355 3.960 -0.010 0.000 0.237 84 G C -0.249 174.695 174.900 0.074 0.000 1.282 84 G CA -0.071 45.011 45.100 -0.030 0.000 0.886 84 G HN 0.274 nan 8.290 nan 0.000 0.528 85 A N 1.595 124.429 122.820 0.023 0.000 2.527 85 A HA 0.723 5.037 4.320 -0.010 0.000 0.293 85 A C 0.283 178.000 177.584 0.222 0.000 1.117 85 A CA -0.620 51.469 52.037 0.087 0.000 0.723 85 A CB 1.548 20.370 19.000 -0.297 0.000 1.313 85 A HN 0.533 nan 8.150 nan 0.000 0.411 86 D N -0.405 120.178 120.400 0.305 0.000 2.449 86 D HA 0.393 5.027 4.640 -0.010 0.000 0.210 86 D C 0.682 177.188 176.300 0.344 0.000 1.094 86 D CA 1.451 55.610 54.000 0.264 0.000 0.846 86 D CB 1.235 42.135 40.800 0.167 0.000 1.003 86 D HN 1.165 nan 8.370 nan 0.000 0.504 87 G N 1.088 110.164 108.800 0.460 0.000 2.351 87 G HA2 0.088 4.042 3.960 -0.010 0.000 0.353 87 G HA3 0.088 4.042 3.960 -0.010 0.000 0.353 87 G C -1.828 173.177 174.900 0.175 0.000 1.358 87 G CA -0.777 44.550 45.100 0.378 0.000 0.995 87 G HN 0.095 nan 8.290 nan 0.000 0.611 88 I N 0.019 120.664 120.570 0.124 0.000 2.689 88 I HA 0.850 5.014 4.170 -0.010 0.000 0.299 88 I C -0.153 175.997 176.117 0.055 0.000 1.059 88 I CA -0.964 60.302 61.300 -0.056 0.000 1.055 88 I CB 1.932 39.742 38.000 -0.317 0.000 1.243 88 I HN 1.594 nan 8.210 nan 0.000 0.425 89 A N 5.801 128.648 122.820 0.044 0.000 2.455 89 A HA 0.580 4.894 4.320 -0.010 0.000 0.300 89 A C -1.585 176.065 177.584 0.111 0.000 1.040 89 A CA -0.423 51.691 52.037 0.128 0.000 0.697 89 A CB 1.147 20.154 19.000 0.013 0.000 1.265 89 A HN 0.632 nan 8.150 nan 0.000 0.407 90 F N 3.768 123.698 119.950 -0.034 0.000 2.404 90 F HA 0.740 5.261 4.527 -0.011 0.000 0.345 90 F C -0.784 174.956 175.800 -0.100 0.000 1.110 90 F CA -1.296 56.433 58.000 -0.451 0.000 1.130 90 F CB 0.539 39.306 39.000 -0.389 0.000 1.129 90 F HN 0.575 nan 8.300 nan 0.000 0.500 91 F N 5.121 124.331 119.950 -1.233 0.000 2.643 91 F HA 0.816 5.338 4.527 -0.008 0.000 0.314 91 F C -1.947 173.290 175.800 -0.938 0.000 1.096 91 F CA -2.245 55.218 58.000 -0.894 0.000 0.953 91 F CB 1.028 39.721 39.000 -0.511 0.000 1.345 91 F HN 0.279 nan 8.300 nan 0.000 0.468 92 I N 2.004 122.217 120.570 -0.595 0.000 2.499 92 I HA 0.802 4.966 4.170 -0.010 0.000 0.288 92 I C -0.529 175.451 176.117 -0.227 0.000 1.048 92 I CA -0.865 60.129 61.300 -0.510 0.000 1.062 92 I CB 1.517 39.294 38.000 -0.372 0.000 1.238 92 I HN 1.052 nan 8.210 nan 0.000 0.426 93 A N 6.800 129.497 122.820 -0.205 0.000 2.583 93 A HA 0.908 5.222 4.320 -0.010 0.000 0.289 93 A C -2.977 174.580 177.584 -0.045 0.000 1.151 93 A CA -1.719 50.285 52.037 -0.054 0.000 0.695 93 A CB 1.514 20.552 19.000 0.064 0.000 1.290 93 A HN 0.380 nan 8.150 nan 0.000 0.419 94 P HA 0.177 nan 4.420 nan 0.000 0.268 94 P C -1.994 175.300 177.300 -0.010 0.000 1.208 94 P CA -0.631 62.475 63.100 0.010 0.000 0.777 94 P CB 0.238 31.947 31.700 0.015 0.000 0.875 95 P HA -0.207 nan 4.420 nan 0.000 0.216 95 P C 0.627 177.905 177.300 -0.037 0.000 1.150 95 P CA 1.630 64.717 63.100 -0.022 0.000 0.843 95 P CB -0.239 31.453 31.700 -0.015 0.000 0.787 96 D N -2.526 117.856 120.400 -0.030 0.000 2.328 96 D HA -0.015 4.620 4.640 -0.010 0.000 0.226 96 D C 0.369 176.653 176.300 -0.026 0.000 1.066 96 D CA 0.140 54.120 54.000 -0.033 0.000 0.861 96 D CB -1.387 39.394 40.800 -0.032 0.000 0.912 96 D HN -0.000 nan 8.370 nan 0.000 0.521 97 T N 0.517 115.060 114.554 -0.018 0.000 2.946 97 T HA 0.278 4.622 4.350 -0.010 0.000 0.312 97 T C 0.181 174.874 174.700 -0.012 0.000 1.066 97 T CA 0.518 62.611 62.100 -0.010 0.000 1.138 97 T CB 0.298 69.186 68.868 0.032 0.000 1.014 97 T HN 0.457 nan 8.240 nan 0.000 0.544 98 T N 2.100 116.634 114.554 -0.034 0.000 2.841 98 T HA 0.554 4.898 4.350 -0.010 0.000 0.296 98 T C -0.030 174.626 174.700 -0.073 0.000 1.166 98 T CA -1.022 61.054 62.100 -0.040 0.000 1.007 98 T CB 0.694 69.540 68.868 -0.036 0.000 1.253 98 T HN 0.562 nan 8.240 nan 0.000 0.511 99 I N 2.658 123.184 120.570 -0.075 0.000 2.671 99 I HA 0.181 4.345 4.170 -0.010 0.000 0.285 99 I C -2.025 174.039 176.117 -0.089 0.000 1.148 99 I CA -1.443 59.796 61.300 -0.103 0.000 1.386 99 I CB 0.074 38.024 38.000 -0.082 0.000 1.406 99 I HN 0.470 nan 8.210 nan 0.000 0.540 100 P HA 0.007 nan 4.420 nan 0.000 0.269 100 P C -0.229 177.038 177.300 -0.055 0.000 1.209 100 P CA -0.189 62.864 63.100 -0.078 0.000 0.776 100 P CB 0.622 32.268 31.700 -0.091 0.000 0.876 101 S N 2.009 117.687 115.700 -0.037 0.000 2.537 101 S HA 0.336 4.800 4.470 -0.010 0.000 0.286 101 S C 1.297 175.886 174.600 -0.018 0.000 1.299 101 S CA 0.773 58.958 58.200 -0.026 0.000 1.067 101 S CB -1.157 62.032 63.200 -0.018 0.000 0.864 101 S HN 0.889 nan 8.310 nan 0.000 0.494 102 G N 3.265 112.057 108.800 -0.014 0.000 2.221 102 G HA2 -0.265 3.689 3.960 -0.010 0.000 0.265 102 G HA3 -0.265 3.689 3.960 -0.010 0.000 0.265 102 G C 0.501 175.402 174.900 0.002 0.000 1.041 102 G CA 0.608 45.707 45.100 -0.002 0.000 0.807 102 G HN 1.487 nan 8.290 nan 0.000 0.502 103 S N -0.816 114.874 115.700 -0.017 0.000 2.614 103 S HA 0.546 5.010 4.470 -0.010 0.000 0.230 103 S C 1.427 176.017 174.600 -0.016 0.000 0.952 103 S CA 0.595 58.784 58.200 -0.020 0.000 0.949 103 S CB 0.703 63.864 63.200 -0.066 0.000 0.786 103 S HN 1.433 nan 8.310 nan 0.000 0.478 104 G N 0.651 109.448 108.800 -0.006 0.000 2.611 104 G HA2 0.488 4.442 3.960 -0.010 0.000 0.273 104 G HA3 0.488 4.442 3.960 -0.010 0.000 0.273 104 G C 0.898 175.817 174.900 0.032 0.000 1.305 104 G CA -0.106 44.992 45.100 -0.004 0.000 1.010 104 G HN 1.106 nan 8.290 nan 0.000 0.509 105 G N -0.410 108.404 108.800 0.024 0.000 2.611 105 G HA2 -0.016 3.938 3.960 -0.010 0.000 0.301 105 G HA3 -0.016 3.938 3.960 -0.010 0.000 0.301 105 G C 1.569 176.542 174.900 0.123 0.000 1.233 105 G CA 1.038 46.169 45.100 0.051 0.000 0.993 105 G HN 1.851 nan 8.290 nan 0.000 0.553 106 G N -0.280 108.656 108.800 0.228 0.000 2.564 106 G HA2 0.155 4.110 3.960 -0.010 0.000 0.216 106 G HA3 0.155 4.110 3.960 -0.010 0.000 0.216 106 G C 1.592 176.724 174.900 0.386 0.000 1.124 106 G CA 1.199 46.541 45.100 0.403 0.000 0.764 106 G HN 0.700 nan 8.290 nan 0.000 0.550 107 L N -0.261 121.087 121.223 0.209 0.000 2.591 107 L HA 0.311 4.645 4.340 -0.010 0.000 0.228 107 L C 1.137 178.050 176.870 0.071 0.000 1.133 107 L CA -0.175 54.714 54.840 0.082 0.000 0.880 107 L CB -0.089 41.998 42.059 0.046 0.000 1.033 107 L HN 0.131 nan 8.230 nan 0.000 0.450 108 L N 0.250 121.501 121.223 0.047 0.000 4.312 108 L HA -0.328 4.006 4.340 -0.010 0.000 0.427 108 L C 1.218 177.998 176.870 -0.150 0.000 1.149 108 L CA 0.454 55.268 54.840 -0.043 0.000 0.978 108 L CB -2.436 39.608 42.059 -0.025 0.000 1.963 108 L HN 0.570 nan 8.230 nan 0.000 0.970 109 G N -1.043 107.678 108.800 -0.131 0.000 2.155 109 G HA2 -0.325 3.630 3.960 -0.010 0.000 0.257 109 G HA3 -0.325 3.630 3.960 -0.010 0.000 0.257 109 G C 0.625 175.327 174.900 -0.330 0.000 0.983 109 G CA 0.528 45.509 45.100 -0.197 0.000 0.676 109 G HN 0.419 nan 8.290 nan 0.000 0.528 110 L N -2.164 118.843 121.223 -0.360 0.000 2.467 110 L HA 0.466 4.800 4.340 -0.010 0.000 0.213 110 L C 0.881 177.296 176.870 -0.758 0.000 1.053 110 L CA 0.328 54.760 54.840 -0.681 0.000 0.847 110 L CB 0.105 41.652 42.059 -0.853 0.000 1.075 110 L HN 0.155 nan 8.230 nan 0.000 0.479 111 F N -0.389 119.429 119.950 -0.220 0.000 2.598 111 F HA 0.669 5.191 4.527 -0.009 0.000 0.327 111 F C 0.391 176.103 175.800 -0.147 0.000 1.057 111 F CA -1.215 56.674 58.000 -0.186 0.000 0.957 111 F CB 1.021 39.886 39.000 -0.224 0.000 1.278 111 F HN -0.293 nan 8.300 nan 0.000 0.484 112 A N 1.688 124.559 122.820 0.084 0.000 2.310 112 A HA 0.566 4.880 4.320 -0.010 0.000 0.299 112 A C -2.026 175.570 177.584 0.020 0.000 1.147 112 A CA -1.498 50.555 52.037 0.026 0.000 0.818 112 A CB 0.521 19.526 19.000 0.009 0.000 1.096 112 A HN 0.586 nan 8.150 nan 0.000 0.495 113 P HA -0.177 nan 4.420 nan 0.000 0.216 113 P C 1.648 178.949 177.300 0.002 0.000 1.157 113 P CA 2.204 65.312 63.100 0.013 0.000 0.880 113 P CB 0.161 31.882 31.700 0.034 0.000 0.791 114 G N -1.585 107.218 108.800 0.006 0.000 2.470 114 G HA2 -0.175 3.779 3.960 -0.010 0.000 0.220 114 G HA3 -0.175 3.779 3.960 -0.010 0.000 0.220 114 G C 1.059 175.954 174.900 -0.007 0.000 1.121 114 G CA 1.586 46.688 45.100 0.004 0.000 0.766 114 G HN 0.420 nan 8.290 nan 0.000 0.553 115 T N -3.621 110.927 114.554 -0.011 0.000 3.111 115 T HA 0.574 4.919 4.350 -0.010 0.000 0.284 115 T C 2.144 176.813 174.700 -0.053 0.000 0.983 115 T CA 0.927 63.018 62.100 -0.016 0.000 0.900 115 T CB 0.640 69.516 68.868 0.013 0.000 1.132 115 T HN 0.228 nan 8.240 nan 0.000 0.531 116 A N 2.353 125.104 122.820 -0.116 0.000 1.971 116 A HA -0.210 4.104 4.320 -0.010 0.000 0.222 116 A C 2.093 179.368 177.584 -0.515 0.000 1.182 116 A CA 1.693 53.522 52.037 -0.347 0.000 0.649 116 A CB -0.596 18.126 19.000 -0.463 0.000 0.818 116 A HN 0.659 nan 8.150 nan 0.000 0.458 117 Q N -1.188 118.431 119.800 -0.301 0.000 2.179 117 Q HA 0.116 4.451 4.340 -0.010 0.000 0.213 117 Q C -0.244 175.673 176.000 -0.138 0.000 0.833 117 Q CA -0.366 55.285 55.803 -0.254 0.000 0.990 117 Q CB 0.266 28.903 28.738 -0.168 0.000 1.132 117 Q HN 0.510 nan 8.270 nan 0.000 0.493 118 N N 1.554 120.197 118.700 -0.096 0.000 2.558 118 N HA 0.004 4.738 4.740 -0.010 0.000 0.233 118 N C 0.876 176.372 175.510 -0.023 0.000 1.038 118 N CA 0.223 53.247 53.050 -0.042 0.000 0.934 118 N CB 1.192 39.667 38.487 -0.020 0.000 1.175 118 N HN 0.156 nan 8.380 nan 0.000 0.512 119 T N -0.548 113.992 114.554 -0.025 0.000 2.849 119 T HA -0.183 4.161 4.350 -0.010 0.000 0.270 119 T C 1.604 176.314 174.700 0.018 0.000 1.066 119 T CA 1.628 63.727 62.100 -0.002 0.000 1.130 119 T CB -0.244 68.621 68.868 -0.006 0.000 0.864 119 T HN 0.415 nan 8.240 nan 0.000 0.481 120 S N 0.714 116.422 115.700 0.013 0.000 2.593 120 S HA 0.538 5.002 4.470 -0.010 0.000 0.217 120 S C 1.816 176.429 174.600 0.022 0.000 0.966 120 S CA 0.021 58.233 58.200 0.019 0.000 0.914 120 S CB -0.153 63.056 63.200 0.015 0.000 0.776 120 S HN 0.698 nan 8.310 nan 0.000 0.523 121 A N 1.163 123.997 122.820 0.023 0.000 2.390 121 A HA 0.402 4.716 4.320 -0.010 0.000 0.232 121 A C 0.453 178.059 177.584 0.035 0.000 1.233 121 A CA -0.514 51.538 52.037 0.025 0.000 0.907 121 A CB 0.097 19.108 19.000 0.019 0.000 0.967 121 A HN 0.449 nan 8.150 nan 0.000 0.512 122 N N -0.183 118.547 118.700 0.050 0.000 2.380 122 N HA 0.446 5.180 4.740 -0.010 0.000 0.290 122 N C -1.188 174.344 175.510 0.037 0.000 1.236 122 N CA -0.338 52.745 53.050 0.055 0.000 0.780 122 N CB 1.297 39.873 38.487 0.150 0.000 1.438 122 N HN 0.201 nan 8.380 nan 0.000 0.491 123 Q N 1.115 120.920 119.800 0.007 0.000 3.021 123 Q HA 0.471 4.805 4.340 -0.010 0.000 0.234 123 Q C -1.707 174.281 176.000 -0.020 0.000 0.930 123 Q CA -0.343 55.467 55.803 0.011 0.000 0.714 123 Q CB 1.924 30.674 28.738 0.021 0.000 1.325 123 Q HN 0.333 nan 8.270 nan 0.000 0.473 124 V N 2.934 122.839 119.914 -0.016 0.000 2.966 124 V HA 0.530 4.644 4.120 -0.010 0.000 0.288 124 V C -1.971 174.119 176.094 -0.006 0.000 1.380 124 V CA -0.444 61.828 62.300 -0.047 0.000 0.966 124 V CB 2.069 33.775 31.823 -0.195 0.000 1.115 124 V HN 0.606 nan 8.190 nan 0.000 0.436 125 I N 5.801 126.362 120.570 -0.015 0.000 2.436 125 I HA 0.884 5.048 4.170 -0.010 0.000 0.289 125 I C 0.078 176.192 176.117 -0.005 0.000 1.010 125 I CA -0.411 60.895 61.300 0.010 0.000 1.098 125 I CB 1.853 39.863 38.000 0.017 0.000 1.266 125 I HN 0.897 nan 8.210 nan 0.000 0.434 126 A N 5.607 128.448 122.820 0.036 0.000 2.556 126 A HA 0.845 5.159 4.320 -0.010 0.000 0.294 126 A C -1.383 176.258 177.584 0.094 0.000 1.091 126 A CA -0.524 51.536 52.037 0.039 0.000 0.704 126 A CB 2.083 21.089 19.000 0.010 0.000 1.300 126 A HN 0.356 nan 8.150 nan 0.000 0.406 127 V N 2.519 122.531 119.914 0.162 0.000 2.349 127 V HA 0.352 4.466 4.120 -0.010 0.000 0.284 127 V C -0.168 175.949 176.094 0.038 0.000 1.014 127 V CA -0.373 62.008 62.300 0.134 0.000 0.826 127 V CB 0.884 32.921 31.823 0.356 0.000 1.009 127 V HN 1.000 nan 8.190 nan 0.000 0.431 128 E N 4.002 124.113 120.200 -0.147 0.000 2.248 128 E HA 0.678 5.022 4.350 -0.010 0.000 0.272 128 E C -1.509 174.753 176.600 -0.564 0.000 1.008 128 E CA -0.726 55.585 56.400 -0.149 0.000 0.856 128 E CB 1.622 31.299 29.700 -0.038 0.000 1.120 128 E HN 0.393 nan 8.360 nan 0.000 0.397 129 F N 1.278 121.130 119.950 -0.163 0.000 2.552 129 F HA 0.220 4.741 4.527 -0.010 0.000 0.369 129 F C -0.398 175.370 175.800 -0.053 0.000 1.112 129 F CA -0.956 56.821 58.000 -0.371 0.000 1.129 129 F CB 1.202 39.887 39.000 -0.526 0.000 1.360 129 F HN 0.422 nan 8.300 nan 0.000 0.473 130 D N 1.602 121.999 120.400 -0.005 0.000 2.313 130 D HA 0.147 4.781 4.640 -0.010 0.000 0.239 130 D C 1.088 177.564 176.300 0.294 0.000 1.142 130 D CA 0.193 54.231 54.000 0.062 0.000 0.847 130 D CB 1.537 42.149 40.800 -0.313 0.000 1.082 130 D HN 0.579 nan 8.370 nan 0.000 0.480 131 T N 0.817 115.639 114.554 0.446 0.000 3.014 131 T HA 0.151 4.495 4.350 -0.010 0.000 0.250 131 T C 0.542 175.535 174.700 0.489 0.000 1.060 131 T CA -0.259 62.120 62.100 0.465 0.000 1.040 131 T CB 0.042 69.145 68.868 0.393 0.000 0.971 131 T HN 0.189 nan 8.240 nan 0.000 0.497 132 F N 3.223 123.334 119.950 0.267 0.000 2.444 132 F HA 0.518 5.039 4.527 -0.010 0.000 0.342 132 F C -0.610 175.288 175.800 0.163 0.000 1.121 132 F CA -2.148 55.907 58.000 0.091 0.000 0.997 132 F CB 1.506 40.531 39.000 0.042 0.000 1.130 132 F HN 0.212 nan 8.300 nan 0.000 0.454 133 Y N 3.260 123.296 120.300 -0.440 0.000 2.738 133 Y HA 0.651 5.195 4.550 -0.010 0.000 0.249 133 Y C 0.190 175.800 175.900 -0.484 0.000 1.153 133 Y CA -1.127 56.782 58.100 -0.317 0.000 1.165 133 Y CB -1.033 37.341 38.460 -0.144 0.000 1.235 133 Y HN 0.556 nan 8.280 nan 0.000 0.559 134 A N 1.911 124.134 122.820 -0.996 0.000 2.553 134 A HA 0.021 4.335 4.320 -0.010 0.000 0.258 134 A C 1.144 178.525 177.584 -0.339 0.000 1.069 134 A CA -0.008 51.653 52.037 -0.627 0.000 0.767 134 A CB 0.393 19.069 19.000 -0.540 0.000 0.997 134 A HN 0.545 nan 8.150 nan 0.000 0.512 135 Q N 1.672 121.327 119.800 -0.242 0.000 2.439 135 Q HA -0.164 4.170 4.340 -0.010 0.000 0.211 135 Q C 1.233 177.117 176.000 -0.194 0.000 0.978 135 Q CA 1.633 57.310 55.803 -0.211 0.000 0.897 135 Q CB -0.079 28.574 28.738 -0.141 0.000 0.956 135 Q HN 1.011 nan 8.270 nan 0.000 0.483 136 D N -0.766 119.541 120.400 -0.155 0.000 2.183 136 D HA -0.080 4.554 4.640 -0.010 0.000 0.205 136 D C 1.689 177.917 176.300 -0.119 0.000 0.962 136 D CA 1.404 55.339 54.000 -0.108 0.000 0.849 136 D CB -0.139 40.623 40.800 -0.062 0.000 0.978 136 D HN 0.184 nan 8.370 nan 0.000 0.488 137 S N -0.137 115.488 115.700 -0.124 0.000 2.460 137 S HA 0.047 4.511 4.470 -0.010 0.000 0.226 137 S C 1.089 175.473 174.600 -0.361 0.000 1.057 137 S CA -0.222 57.915 58.200 -0.106 0.000 0.948 137 S CB -0.474 62.757 63.200 0.052 0.000 0.822 137 S HN 0.144 nan 8.310 nan 0.000 0.512 138 N N 2.669 121.054 118.700 -0.525 0.000 3.170 138 N HA 0.150 4.884 4.740 -0.010 0.000 0.305 138 N C 0.556 175.337 175.510 -1.215 0.000 1.499 138 N CA 0.456 52.781 53.050 -1.209 0.000 1.110 138 N CB 0.850 38.981 38.487 -0.594 0.000 1.390 138 N HN 0.615 nan 8.380 nan 0.000 0.508 139 T N -2.173 111.792 114.554 -0.981 0.000 2.897 139 T HA -0.150 4.194 4.350 -0.010 0.000 0.271 139 T C 1.493 175.988 174.700 -0.342 0.000 1.084 139 T CA 0.738 62.554 62.100 -0.473 0.000 1.123 139 T CB -0.401 68.342 68.868 -0.209 0.000 0.865 139 T HN 0.651 nan 8.240 nan 0.000 0.496 140 W N 1.082 122.353 121.300 -0.048 0.000 2.863 140 W HA 0.453 5.108 4.660 -0.009 0.000 0.258 140 W C -0.377 176.081 176.519 -0.101 0.000 1.298 140 W CA -0.883 56.416 57.345 -0.076 0.000 1.451 140 W CB -0.301 29.105 29.460 -0.089 0.000 1.107 140 W HN -0.071 nan 8.180 nan 0.000 0.641 141 D N 3.172 123.403 120.400 -0.282 0.000 2.313 141 D HA 0.157 4.791 4.640 -0.010 0.000 0.247 141 D C -1.811 174.294 176.300 -0.326 0.000 1.094 141 D CA -1.706 52.181 54.000 -0.190 0.000 0.925 141 D CB 0.789 41.536 40.800 -0.088 0.000 1.188 141 D HN -0.115 nan 8.370 nan 0.000 0.430 142 P HA 0.055 nan 4.420 nan 0.000 0.274 142 P C -0.140 176.706 177.300 -0.757 0.000 1.246 142 P CA -0.421 62.260 63.100 -0.698 0.000 0.795 142 P CB 0.683 31.775 31.700 -1.013 0.000 1.006 143 N N 0.841 119.148 118.700 -0.655 0.000 3.259 143 N HA 0.123 4.857 4.740 -0.010 0.000 0.308 143 N C -1.161 174.034 175.510 -0.524 0.000 1.334 143 N CA -0.206 52.632 53.050 -0.353 0.000 1.202 143 N CB -1.232 37.207 38.487 -0.080 0.000 1.485 143 N HN 0.308 nan 8.380 nan 0.000 0.549 144 Y N -3.194 116.596 120.300 -0.850 0.000 2.717 144 Y HA 0.432 4.976 4.550 -0.010 0.000 0.345 144 Y C -3.145 172.313 175.900 -0.735 0.000 1.187 144 Y CA -2.385 55.053 58.100 -1.103 0.000 1.128 144 Y CB -0.063 38.166 38.460 -0.386 0.000 1.360 144 Y HN -0.094 nan 8.280 nan 0.000 0.467 145 P HA 0.142 nan 4.420 nan 0.000 0.267 145 P C -0.845 176.761 177.300 0.509 0.000 1.200 145 P CA 1.026 64.274 63.100 0.245 0.000 0.772 145 P CB 0.708 32.518 31.700 0.182 0.000 0.855 146 H N 0.285 119.625 119.070 0.450 0.000 3.003 146 H HA 0.478 5.028 4.556 -0.010 0.000 0.327 146 H C -1.276 174.179 175.328 0.213 0.000 1.353 146 H CA -1.028 55.252 56.048 0.386 0.000 1.142 146 H CB 0.406 30.316 29.762 0.246 0.000 1.864 146 H HN 0.215 nan 8.280 nan 0.000 0.529 147 I N 1.110 121.706 120.570 0.044 0.000 2.377 147 I HA 0.544 4.709 4.170 -0.010 0.000 0.293 147 I C 0.515 176.562 176.117 -0.116 0.000 0.987 147 I CA -0.409 60.667 61.300 -0.374 0.000 1.185 147 I CB 1.817 39.522 38.000 -0.490 0.000 1.341 147 I HN 0.761 nan 8.210 nan 0.000 0.455 148 G N 6.349 115.046 108.800 -0.172 0.000 2.563 148 G HA2 0.736 4.690 3.960 -0.010 0.000 0.302 148 G HA3 0.736 4.690 3.960 -0.010 0.000 0.302 148 G C -1.072 173.791 174.900 -0.062 0.000 1.301 148 G CA -0.538 44.557 45.100 -0.009 0.000 0.965 148 G HN 0.457 nan 8.290 nan 0.000 0.480 149 I N 1.669 122.220 120.570 -0.032 0.000 2.330 149 I HA 0.239 4.404 4.170 -0.010 0.000 0.289 149 I C -0.995 175.080 176.117 -0.071 0.000 1.001 149 I CA -0.711 60.572 61.300 -0.028 0.000 1.193 149 I CB 1.714 39.703 38.000 -0.018 0.000 1.345 149 I HN 0.223 nan 8.210 nan 0.000 0.461 150 D N 6.573 126.963 120.400 -0.018 0.000 2.256 150 D HA 0.371 5.006 4.640 -0.010 0.000 0.240 150 D C -0.522 175.786 176.300 0.015 0.000 1.062 150 D CA -0.153 53.845 54.000 -0.004 0.000 0.832 150 D CB 2.622 43.478 40.800 0.093 0.000 1.135 150 D HN 0.043 nan 8.370 nan 0.000 0.484 151 V N 4.034 123.932 119.914 -0.026 0.000 2.340 151 V HA 0.191 4.305 4.120 -0.010 0.000 0.277 151 V C 0.187 176.304 176.094 0.038 0.000 1.017 151 V CA -0.832 61.471 62.300 0.004 0.000 0.820 151 V CB 0.554 32.354 31.823 -0.039 0.000 1.028 151 V HN 0.546 nan 8.190 nan 0.000 0.436 152 N N 1.475 120.250 118.700 0.125 0.000 2.753 152 N HA -0.180 4.554 4.740 -0.010 0.000 0.251 152 N C 0.087 175.690 175.510 0.156 0.000 1.097 152 N CA 1.632 54.789 53.050 0.179 0.000 0.786 152 N CB -0.687 37.847 38.487 0.079 0.000 1.137 152 N HN 0.777 nan 8.380 nan 0.000 0.566 153 S N -0.959 114.734 115.700 -0.011 0.000 2.537 153 S HA 0.520 4.984 4.470 -0.010 0.000 0.271 153 S C 0.453 174.498 174.600 -0.927 0.000 1.148 153 S CA -0.701 57.183 58.200 -0.526 0.000 0.868 153 S CB 1.236 64.251 63.200 -0.307 0.000 1.115 153 S HN 0.032 nan 8.310 nan 0.000 0.461 154 I N 2.946 122.642 120.570 -1.457 0.000 2.830 154 I HA 0.240 4.404 4.170 -0.010 0.000 0.263 154 I C 1.157 176.854 176.117 -0.702 0.000 1.230 154 I CA 0.779 61.345 61.300 -1.222 0.000 1.480 154 I CB -0.253 36.810 38.000 -1.561 0.000 1.095 154 I HN 0.626 nan 8.210 nan 0.000 0.455 155 R N 1.093 121.292 120.500 -0.502 0.000 2.248 155 R HA 0.232 4.566 4.340 -0.010 0.000 0.337 155 R C -0.175 176.046 176.300 -0.131 0.000 1.106 155 R CA -0.136 55.866 56.100 -0.163 0.000 0.959 155 R CB 0.215 30.471 30.300 -0.073 0.000 1.075 155 R HN 0.204 nan 8.270 nan 0.000 0.480 156 S N 2.658 118.321 115.700 -0.062 0.000 2.558 156 S HA -0.076 4.388 4.470 -0.010 0.000 0.293 156 S C 1.686 176.223 174.600 -0.106 0.000 1.292 156 S CA -0.186 57.974 58.200 -0.068 0.000 1.063 156 S CB 1.207 64.410 63.200 0.005 0.000 0.831 156 S HN 0.624 nan 8.310 nan 0.000 0.499 157 V N -0.756 119.039 119.914 -0.198 0.000 3.041 157 V HA 0.285 4.399 4.120 -0.010 0.000 0.260 157 V C 0.453 176.441 176.094 -0.177 0.000 1.105 157 V CA 1.056 63.200 62.300 -0.259 0.000 1.125 157 V CB -0.675 30.785 31.823 -0.606 0.000 0.730 157 V HN 0.620 nan 8.190 nan 0.000 0.479 158 K N 0.669 120.990 120.400 -0.133 0.000 2.557 158 K HA 0.625 4.939 4.320 -0.010 0.000 0.261 158 K C -0.652 175.964 176.600 0.028 0.000 0.932 158 K CA 0.422 56.706 56.287 -0.004 0.000 0.829 158 K CB 2.150 34.690 32.500 0.067 0.000 1.358 158 K HN 0.527 nan 8.250 nan 0.000 0.430 159 T N -1.080 113.518 114.554 0.073 0.000 2.864 159 T HA 0.776 5.120 4.350 -0.010 0.000 0.299 159 T C -1.427 173.372 174.700 0.166 0.000 1.166 159 T CA -0.853 61.321 62.100 0.122 0.000 1.007 159 T CB 1.571 70.507 68.868 0.112 0.000 1.219 159 T HN 0.418 nan 8.240 nan 0.000 0.506 160 V N 0.679 120.725 119.914 0.221 0.000 2.808 160 V HA 0.628 4.743 4.120 -0.010 0.000 0.308 160 V C -0.463 175.834 176.094 0.338 0.000 1.099 160 V CA -1.085 61.359 62.300 0.240 0.000 0.920 160 V CB 1.911 33.861 31.823 0.212 0.000 1.014 160 V HN 1.220 nan 8.190 nan 0.000 0.425 161 K N 4.557 125.122 120.400 0.276 0.000 2.489 161 K HA 0.120 4.434 4.320 -0.010 0.000 0.278 161 K C -1.237 175.599 176.600 0.394 0.000 1.000 161 K CA 0.056 56.487 56.287 0.240 0.000 1.012 161 K CB 0.451 32.868 32.500 -0.139 0.000 0.903 161 K HN 0.678 nan 8.250 nan 0.000 0.485 162 W N 3.814 125.195 121.300 0.134 0.000 2.950 162 W HA 0.347 5.002 4.660 -0.009 0.000 0.340 162 W C -1.540 175.004 176.519 0.041 0.000 1.139 162 W CA -0.822 56.479 57.345 -0.074 0.000 1.188 162 W CB 1.419 30.791 29.460 -0.148 0.000 1.426 162 W HN 0.522 nan 8.180 nan 0.000 0.531 163 D N 3.993 124.009 120.400 -0.640 0.000 2.344 163 D HA 0.193 4.827 4.640 -0.010 0.000 0.239 163 D C -0.597 175.124 176.300 -0.965 0.000 1.064 163 D CA -0.641 53.068 54.000 -0.485 0.000 0.829 163 D CB 1.774 42.568 40.800 -0.010 0.000 1.129 163 D HN 0.307 nan 8.370 nan 0.000 0.506 164 R N 2.666 122.699 120.500 -0.779 0.000 2.267 164 R HA 0.247 4.581 4.340 -0.010 0.000 0.319 164 R C -0.410 175.714 176.300 -0.293 0.000 1.067 164 R CA -0.351 55.358 56.100 -0.652 0.000 0.936 164 R CB 0.543 30.623 30.300 -0.367 0.000 1.006 164 R HN 0.302 nan 8.270 nan 0.000 0.452 165 R N 3.560 123.946 120.500 -0.190 0.000 2.320 165 R HA 0.093 4.427 4.340 -0.010 0.000 0.319 165 R C -1.090 175.171 176.300 -0.064 0.000 0.969 165 R CA -0.796 55.182 56.100 -0.203 0.000 0.857 165 R CB 1.270 31.280 30.300 -0.484 0.000 1.160 165 R HN 0.665 nan 8.270 nan 0.000 0.491 166 D N 1.216 121.587 120.400 -0.048 0.000 2.531 166 D HA 0.056 4.690 4.640 -0.010 0.000 0.239 166 D C 1.297 177.600 176.300 0.005 0.000 1.144 166 D CA 2.126 56.123 54.000 -0.005 0.000 0.869 166 D CB 0.553 41.345 40.800 -0.013 0.000 1.160 166 D HN 0.740 nan 8.370 nan 0.000 0.484 167 G N 2.886 111.709 108.800 0.039 0.000 2.184 167 G HA2 -0.325 3.629 3.960 -0.010 0.000 0.264 167 G HA3 -0.325 3.629 3.960 -0.010 0.000 0.264 167 G C 0.229 175.158 174.900 0.048 0.000 0.975 167 G CA 0.304 45.429 45.100 0.042 0.000 0.642 167 G HN 0.594 nan 8.290 nan 0.000 0.536 168 Q N 0.707 120.539 119.800 0.053 0.000 2.271 168 Q HA 0.567 4.902 4.340 -0.010 0.000 0.258 168 Q C -0.146 175.946 176.000 0.153 0.000 0.936 168 Q CA -0.335 55.514 55.803 0.078 0.000 0.909 168 Q CB 1.507 30.241 28.738 -0.007 0.000 1.253 168 Q HN 0.246 nan 8.270 nan 0.000 0.440 169 S N 2.056 117.822 115.700 0.110 0.000 2.549 169 S HA 0.192 4.657 4.470 -0.010 0.000 0.279 169 S C -0.512 174.074 174.600 -0.023 0.000 1.321 169 S CA -0.446 57.766 58.200 0.021 0.000 1.054 169 S CB 0.316 63.531 63.200 0.023 0.000 0.899 169 S HN 0.353 nan 8.310 nan 0.000 0.497 170 L N 4.550 125.550 121.223 -0.370 0.000 2.296 170 L HA 0.442 4.776 4.340 -0.010 0.000 0.286 170 L C -0.670 175.916 176.870 -0.474 0.000 1.023 170 L CA -0.344 54.157 54.840 -0.565 0.000 0.812 170 L CB 0.906 42.395 42.059 -0.949 0.000 1.223 170 L HN 0.474 nan 8.230 nan 0.000 0.421 171 N N 4.731 123.252 118.700 -0.298 0.000 2.419 171 N HA 0.397 5.131 4.740 -0.010 0.000 0.264 171 N C -1.108 174.234 175.510 -0.280 0.000 1.031 171 N CA -0.242 52.674 53.050 -0.224 0.000 0.951 171 N CB 1.997 40.417 38.487 -0.112 0.000 1.101 171 N HN 0.340 nan 8.380 nan 0.000 0.488 172 V N 2.539 122.191 119.914 -0.436 0.000 2.604 172 V HA 0.441 4.555 4.120 -0.010 0.000 0.305 172 V C -0.367 175.447 176.094 -0.467 0.000 1.043 172 V CA -0.900 61.091 62.300 -0.515 0.000 0.888 172 V CB 2.049 33.320 31.823 -0.920 0.000 0.995 172 V HN 0.428 nan 8.190 nan 0.000 0.429 173 L N 5.605 126.699 121.223 -0.216 0.000 2.343 173 L HA 0.751 5.085 4.340 -0.010 0.000 0.278 173 L C -0.840 176.018 176.870 -0.019 0.000 0.996 173 L CA -0.080 54.693 54.840 -0.112 0.000 0.831 173 L CB 1.816 43.840 42.059 -0.059 0.000 1.232 173 L HN 0.458 nan 8.230 nan 0.000 0.413 174 V N 3.801 123.737 119.914 0.036 0.000 2.409 174 V HA 0.705 4.819 4.120 -0.010 0.000 0.291 174 V C -0.067 176.129 176.094 0.170 0.000 1.020 174 V CA -0.221 62.178 62.300 0.165 0.000 0.848 174 V CB 1.843 33.835 31.823 0.282 0.000 0.990 174 V HN 0.873 nan 8.190 nan 0.000 0.430 175 T N 1.888 116.500 114.554 0.097 0.000 2.876 175 T HA 0.757 5.101 4.350 -0.010 0.000 0.289 175 T C -1.155 173.446 174.700 -0.165 0.000 1.014 175 T CA -0.590 61.481 62.100 -0.048 0.000 0.986 175 T CB 1.962 70.781 68.868 -0.081 0.000 1.021 175 T HN 0.334 nan 8.240 nan 0.000 0.458 176 F N 3.205 122.731 119.950 -0.707 0.000 2.477 176 F HA 0.551 5.071 4.527 -0.010 0.000 0.335 176 F C -0.573 174.947 175.800 -0.467 0.000 1.130 176 F CA -1.208 56.355 58.000 -0.728 0.000 0.948 176 F CB 1.591 39.741 39.000 -1.417 0.000 1.154 176 F HN 0.707 nan 8.300 nan 0.000 0.439 177 N N 8.345 126.451 118.700 -0.990 0.000 2.501 177 N HA 0.298 5.032 4.740 -0.010 0.000 0.245 177 N C -2.053 172.885 175.510 -0.953 0.000 0.974 177 N CA -2.242 50.384 53.050 -0.706 0.000 0.941 177 N CB 2.028 40.258 38.487 -0.429 0.000 1.122 177 N HN 0.348 nan 8.380 nan 0.000 0.507 178 P HA -0.105 nan 4.420 nan 0.000 0.222 178 P C 1.240 178.399 177.300 -0.234 0.000 1.147 178 P CA 0.697 63.586 63.100 -0.352 0.000 0.790 178 P CB 0.578 32.248 31.700 -0.049 0.000 0.780 179 S N 0.266 115.831 115.700 -0.224 0.000 2.356 179 S HA -0.104 4.360 4.470 -0.010 0.000 0.223 179 S C 1.926 176.433 174.600 -0.155 0.000 1.032 179 S CA 2.424 60.537 58.200 -0.145 0.000 1.005 179 S CB -1.033 62.092 63.200 -0.125 0.000 0.867 179 S HN 0.380 nan 8.310 nan 0.000 0.449 180 T N -2.144 112.281 114.554 -0.215 0.000 3.022 180 T HA 0.357 4.702 4.350 -0.010 0.000 0.250 180 T C 0.669 175.241 174.700 -0.213 0.000 1.060 180 T CA 0.028 62.017 62.100 -0.185 0.000 1.013 180 T CB -0.213 68.553 68.868 -0.171 0.000 0.982 180 T HN 0.513 nan 8.240 nan 0.000 0.508 181 R N 0.782 121.073 120.500 -0.348 0.000 3.878 181 R HA -0.101 4.233 4.340 -0.010 0.000 0.330 181 R C -1.014 175.157 176.300 -0.216 0.000 1.186 181 R CA 0.482 56.398 56.100 -0.307 0.000 0.885 181 R CB -2.214 28.067 30.300 -0.032 0.000 1.377 181 R HN 0.448 nan 8.270 nan 0.000 0.523 182 N N 1.199 119.699 118.700 -0.333 0.000 2.434 182 N HA 0.188 4.922 4.740 -0.010 0.000 0.272 182 N C -0.553 174.913 175.510 -0.074 0.000 1.040 182 N CA -0.345 52.619 53.050 -0.143 0.000 0.956 182 N CB 1.307 39.714 38.487 -0.134 0.000 1.108 182 N HN 0.018 nan 8.380 nan 0.000 0.481 183 L N 3.362 124.696 121.223 0.186 0.000 2.262 183 L HA 0.357 4.691 4.340 -0.010 0.000 0.288 183 L C -0.645 176.331 176.870 0.176 0.000 1.035 183 L CA -0.280 54.738 54.840 0.296 0.000 0.820 183 L CB 0.362 42.670 42.059 0.417 0.000 1.204 183 L HN 0.350 nan 8.230 nan 0.000 0.424 184 D N 4.417 124.880 120.400 0.105 0.000 2.192 184 D HA 0.471 5.106 4.640 -0.010 0.000 0.246 184 D C -0.857 175.509 176.300 0.111 0.000 1.042 184 D CA -0.136 53.913 54.000 0.083 0.000 0.847 184 D CB 2.592 43.406 40.800 0.022 0.000 1.186 184 D HN 0.248 nan 8.370 nan 0.000 0.461 185 V N 1.968 121.948 119.914 0.110 0.000 2.531 185 V HA 0.369 4.483 4.120 -0.010 0.000 0.301 185 V C -0.108 176.043 176.094 0.094 0.000 1.034 185 V CA -0.782 61.589 62.300 0.118 0.000 0.865 185 V CB 2.088 33.985 31.823 0.122 0.000 0.995 185 V HN 0.275 nan 8.190 nan 0.000 0.424 186 V N 3.777 123.736 119.914 0.075 0.000 2.483 186 V HA 0.872 4.986 4.120 -0.010 0.000 0.297 186 V C 0.074 176.204 176.094 0.059 0.000 1.027 186 V CA -0.409 61.931 62.300 0.067 0.000 0.855 186 V CB 1.759 33.600 31.823 0.029 0.000 0.995 186 V HN 1.015 nan 8.190 nan 0.000 0.424 187 A N 3.555 126.447 122.820 0.120 0.000 2.356 187 A HA 0.973 5.287 4.320 -0.010 0.000 0.310 187 A C -0.157 177.507 177.584 0.133 0.000 1.075 187 A CA -0.408 51.684 52.037 0.091 0.000 0.746 187 A CB 1.837 20.932 19.000 0.158 0.000 1.221 187 A HN 0.989 nan 8.150 nan 0.000 0.443 188 T N -0.610 113.940 114.554 -0.007 0.000 2.933 188 T HA 0.668 5.012 4.350 -0.010 0.000 0.305 188 T C -0.834 173.831 174.700 -0.058 0.000 1.092 188 T CA -0.441 61.669 62.100 0.018 0.000 1.008 188 T CB 0.647 69.529 68.868 0.023 0.000 1.102 188 T HN 0.422 nan 8.240 nan 0.000 0.469 189 Y N 1.295 121.688 120.300 0.155 0.000 2.326 189 Y HA 0.351 4.895 4.550 -0.009 0.000 0.324 189 Y C 2.413 178.343 175.900 0.050 0.000 1.291 189 Y CA -0.038 58.122 58.100 0.101 0.000 1.348 189 Y CB 1.371 39.910 38.460 0.131 0.000 1.294 189 Y HN 0.947 nan 8.280 nan 0.000 0.525 190 S N -0.590 115.241 115.700 0.220 0.000 2.420 190 S HA -0.243 4.221 4.470 -0.010 0.000 0.237 190 S C 1.140 175.796 174.600 0.093 0.000 1.023 190 S CA 1.651 59.920 58.200 0.115 0.000 0.991 190 S CB -0.428 62.825 63.200 0.087 0.000 0.792 190 S HN 0.859 nan 8.310 nan 0.000 0.488 191 D N 0.495 120.962 120.400 0.112 0.000 2.349 191 D HA 0.195 4.829 4.640 -0.010 0.000 0.224 191 D C 1.442 177.780 176.300 0.063 0.000 1.029 191 D CA 0.726 54.768 54.000 0.069 0.000 0.879 191 D CB -0.618 40.212 40.800 0.050 0.000 0.906 191 D HN 0.658 nan 8.370 nan 0.000 0.528 192 G N -0.245 108.604 108.800 0.080 0.000 2.194 192 G HA2 -0.261 3.693 3.960 -0.010 0.000 0.236 192 G HA3 -0.261 3.693 3.960 -0.010 0.000 0.236 192 G C 0.437 175.361 174.900 0.040 0.000 0.987 192 G CA 0.194 45.323 45.100 0.048 0.000 0.635 192 G HN 0.431 nan 8.290 nan 0.000 0.520 193 T N 1.859 116.463 114.554 0.083 0.000 2.829 193 T HA 0.395 4.740 4.350 -0.010 0.000 0.293 193 T C 0.485 175.149 174.700 -0.060 0.000 0.970 193 T CA 0.561 62.673 62.100 0.021 0.000 1.168 193 T CB 1.020 69.980 68.868 0.153 0.000 0.911 193 T HN 0.550 nan 8.240 nan 0.000 0.535 194 R N 2.369 122.724 120.500 -0.241 0.000 2.711 194 R HA 0.524 4.858 4.340 -0.010 0.000 0.284 194 R C -1.581 174.470 176.300 -0.414 0.000 0.968 194 R CA -0.749 55.231 56.100 -0.200 0.000 0.924 194 R CB 1.071 31.324 30.300 -0.077 0.000 1.162 194 R HN 0.595 nan 8.270 nan 0.000 0.465 195 Y N 0.980 121.342 120.300 0.103 0.000 2.406 195 Y HA 0.370 4.914 4.550 -0.010 0.000 0.340 195 Y C -0.519 175.429 175.900 0.080 0.000 0.975 195 Y CA -0.841 57.333 58.100 0.123 0.000 1.056 195 Y CB 2.377 40.956 38.460 0.199 0.000 1.210 195 Y HN 0.446 nan 8.280 nan 0.000 0.448 196 E N 1.956 122.278 120.200 0.204 0.000 2.293 196 E HA 0.730 5.074 4.350 -0.010 0.000 0.270 196 E C -1.653 175.023 176.600 0.127 0.000 0.879 196 E CA -1.156 55.325 56.400 0.134 0.000 0.756 196 E CB 3.485 33.235 29.700 0.083 0.000 1.208 196 E HN 0.345 nan 8.360 nan 0.000 0.428 197 V N 1.562 121.541 119.914 0.108 0.000 2.852 197 V HA 0.602 4.716 4.120 -0.010 0.000 0.300 197 V C -1.607 174.555 176.094 0.112 0.000 1.205 197 V CA -0.239 62.125 62.300 0.107 0.000 0.940 197 V CB 2.032 33.913 31.823 0.095 0.000 1.047 197 V HN 0.864 nan 8.190 nan 0.000 0.429 198 S N 5.490 121.267 115.700 0.128 0.000 2.618 198 S HA 0.906 5.371 4.470 -0.010 0.000 0.277 198 S C -1.332 173.406 174.600 0.229 0.000 1.138 198 S CA -0.733 57.556 58.200 0.148 0.000 0.844 198 S CB 2.159 65.412 63.200 0.087 0.000 1.127 198 S HN 1.597 nan 8.310 nan 0.000 0.474 199 Y N -0.006 120.336 120.300 0.070 0.000 2.521 199 Y HA 0.468 5.012 4.550 -0.010 0.000 0.332 199 Y C -1.217 174.734 175.900 0.084 0.000 1.121 199 Y CA -0.467 57.675 58.100 0.070 0.000 1.037 199 Y CB 1.535 40.041 38.460 0.077 0.000 1.330 199 Y HN 0.975 nan 8.280 nan 0.000 0.452 200 E N 4.699 124.571 120.200 -0.547 0.000 2.194 200 E HA 0.548 4.893 4.350 -0.010 0.000 0.284 200 E C -1.875 174.546 176.600 -0.299 0.000 1.035 200 E CA -0.480 55.729 56.400 -0.319 0.000 0.836 200 E CB 1.359 30.877 29.700 -0.304 0.000 1.070 200 E HN 0.518 nan 8.360 nan 0.000 0.401 201 V N 4.692 124.667 119.914 0.102 0.000 2.777 201 V HA 0.185 4.299 4.120 -0.010 0.000 0.306 201 V C -1.460 174.750 176.094 0.193 0.000 1.112 201 V CA -0.877 61.540 62.300 0.195 0.000 0.917 201 V CB 2.085 34.111 31.823 0.339 0.000 1.018 201 V HN 0.779 nan 8.190 nan 0.000 0.426 202 D N 4.791 125.239 120.400 0.081 0.000 2.422 202 D HA 0.149 4.783 4.640 -0.010 0.000 0.227 202 D C 1.271 177.520 176.300 -0.086 0.000 1.190 202 D CA 0.311 54.324 54.000 0.021 0.000 0.905 202 D CB 1.713 42.488 40.800 -0.042 0.000 1.034 202 D HN 0.639 nan 8.370 nan 0.000 0.507 203 V N 2.978 122.799 119.914 -0.154 0.000 2.688 203 V HA -0.226 3.888 4.120 -0.010 0.000 0.256 203 V C 2.053 177.915 176.094 -0.387 0.000 1.084 203 V CA 1.117 63.258 62.300 -0.265 0.000 1.103 203 V CB -0.640 30.951 31.823 -0.386 0.000 0.688 203 V HN 0.369 nan 8.190 nan 0.000 0.480 204 R N 2.015 122.128 120.500 -0.644 0.000 2.096 204 R HA -0.074 4.260 4.340 -0.010 0.000 0.235 204 R C 2.512 178.419 176.300 -0.655 0.000 1.127 204 R CA 1.706 57.037 56.100 -1.281 0.000 0.968 204 R CB -0.584 28.916 30.300 -1.333 0.000 0.861 204 R HN 0.794 nan 8.270 nan 0.000 0.440 205 S N -0.624 114.878 115.700 -0.330 0.000 2.593 205 S HA 0.064 4.529 4.470 -0.010 0.000 0.217 205 S C 1.621 176.187 174.600 -0.056 0.000 0.966 205 S CA 0.106 58.220 58.200 -0.144 0.000 0.914 205 S CB 0.481 63.626 63.200 -0.092 0.000 0.776 205 S HN 0.023 nan 8.310 nan 0.000 0.523 206 V N 0.348 120.226 119.914 -0.061 0.000 3.013 206 V HA 0.424 4.538 4.120 -0.010 0.000 0.238 206 V C 0.509 176.631 176.094 0.047 0.000 1.161 206 V CA 0.393 62.694 62.300 0.001 0.000 1.170 206 V CB -0.072 31.748 31.823 -0.004 0.000 0.917 206 V HN 0.385 nan 8.190 nan 0.000 0.478 207 L N 1.771 123.040 121.223 0.077 0.000 2.333 207 L HA 0.516 4.851 4.340 -0.010 0.000 0.269 207 L C -2.451 174.667 176.870 0.414 0.000 1.010 207 L CA -1.932 53.013 54.840 0.175 0.000 0.818 207 L CB 2.183 44.322 42.059 0.133 0.000 1.306 207 L HN 0.030 nan 8.230 nan 0.000 0.430 208 P HA 0.089 nan 4.420 nan 0.000 0.275 208 P C -0.187 177.237 177.300 0.205 0.000 1.266 208 P CA -0.264 63.017 63.100 0.302 0.000 0.793 208 P CB 0.888 32.678 31.700 0.150 0.000 1.074 209 E N -0.393 119.590 120.200 -0.361 0.000 2.085 209 E HA -0.148 4.196 4.350 -0.010 0.000 0.194 209 E C -0.052 176.324 176.600 -0.372 0.000 0.994 209 E CA 1.469 57.342 56.400 -0.879 0.000 0.801 209 E CB -0.123 29.058 29.700 -0.865 0.000 0.743 209 E HN 0.475 nan 8.360 nan 0.000 0.453 210 W N 0.752 121.985 121.300 -0.111 0.000 2.478 210 W HA 0.371 5.028 4.660 -0.005 0.000 0.318 210 W C -0.139 176.363 176.519 -0.028 0.000 1.062 210 W CA -0.731 56.578 57.345 -0.059 0.000 1.210 210 W CB 1.207 30.586 29.460 -0.136 0.000 1.325 210 W HN -0.228 nan 8.180 nan 0.000 0.496 211 V N 0.365 120.389 119.914 0.183 0.000 3.156 211 V HA 0.721 4.835 4.120 -0.010 0.000 0.310 211 V C -0.813 175.298 176.094 0.028 0.000 1.234 211 V CA -1.872 60.471 62.300 0.072 0.000 1.065 211 V CB 2.217 34.044 31.823 0.007 0.000 1.088 211 V HN 0.538 nan 8.190 nan 0.000 0.451 212 R N -0.025 120.428 120.500 -0.078 0.000 2.686 212 R HA 0.827 5.161 4.340 -0.010 0.000 0.283 212 R C -1.212 174.903 176.300 -0.309 0.000 0.978 212 R CA -0.567 55.455 56.100 -0.130 0.000 0.897 212 R CB 2.338 32.567 30.300 -0.119 0.000 1.192 212 R HN 1.003 nan 8.270 nan 0.000 0.457 213 V N -0.745 118.991 119.914 -0.296 0.000 2.815 213 V HA 1.037 5.151 4.120 -0.010 0.000 0.314 213 V C 0.103 175.958 176.094 -0.397 0.000 1.064 213 V CA -0.293 61.724 62.300 -0.472 0.000 0.952 213 V CB 1.604 33.250 31.823 -0.296 0.000 1.020 213 V HN 0.939 nan 8.190 nan 0.000 0.439 214 G N 1.598 109.853 108.800 -0.908 0.000 2.435 214 G HA2 0.637 4.591 3.960 -0.010 0.000 0.296 214 G HA3 0.637 4.591 3.960 -0.010 0.000 0.296 214 G C -2.047 172.241 174.900 -1.020 0.000 1.240 214 G CA -0.651 43.998 45.100 -0.753 0.000 0.872 214 G HN 0.715 nan 8.290 nan 0.000 0.480 215 F N -0.233 119.552 119.950 -0.276 0.000 2.603 215 F HA 0.857 5.377 4.527 -0.011 0.000 0.317 215 F C 0.390 176.242 175.800 0.087 0.000 1.066 215 F CA -0.833 57.114 58.000 -0.088 0.000 0.941 215 F CB 2.587 41.361 39.000 -0.376 0.000 1.291 215 F HN 0.538 nan 8.300 nan 0.000 0.472 216 S N 0.726 116.490 115.700 0.106 0.000 2.546 216 S HA 0.945 5.409 4.470 -0.010 0.000 0.274 216 S C -1.458 173.041 174.600 -0.169 0.000 1.121 216 S CA -0.256 57.866 58.200 -0.130 0.000 0.887 216 S CB 1.537 64.455 63.200 -0.470 0.000 1.094 216 S HN 1.113 nan 8.310 nan 0.000 0.474 217 A N 1.672 124.351 122.820 -0.234 0.000 2.606 217 A HA 1.004 5.318 4.320 -0.010 0.000 0.293 217 A C -0.983 176.369 177.584 -0.388 0.000 1.082 217 A CA -0.177 51.611 52.037 -0.415 0.000 0.685 217 A CB 1.223 19.893 19.000 -0.551 0.000 1.284 217 A HN 1.819 nan 8.150 nan 0.000 0.408 218 A N -0.008 122.532 122.820 -0.467 0.000 2.608 218 A HA 0.849 5.163 4.320 -0.010 0.000 0.292 218 A C -0.780 176.746 177.584 -0.097 0.000 1.066 218 A CA -0.187 51.720 52.037 -0.217 0.000 0.676 218 A CB 1.206 20.137 19.000 -0.116 0.000 1.277 218 A HN 1.533 nan 8.150 nan 0.000 0.413 219 S N -0.321 115.385 115.700 0.009 0.000 2.571 219 S HA 0.682 5.146 4.470 -0.010 0.000 0.284 219 S C 0.618 175.234 174.600 0.025 0.000 1.128 219 S CA -0.004 58.245 58.200 0.082 0.000 0.970 219 S CB 1.746 65.059 63.200 0.189 0.000 1.039 219 S HN 1.447 nan 8.310 nan 0.000 0.485 220 G N 1.269 110.053 108.800 -0.026 0.000 3.348 220 G HA2 0.215 4.169 3.960 -0.010 0.000 0.180 220 G HA3 0.215 4.169 3.960 -0.010 0.000 0.180 220 G C 0.571 175.458 174.900 -0.022 0.000 1.915 220 G CA -0.102 44.974 45.100 -0.039 0.000 0.937 220 G HN 0.668 nan 8.290 nan 0.000 0.564 221 E N 0.029 120.187 120.200 -0.071 0.000 2.216 221 E HA 0.016 4.360 4.350 -0.010 0.000 0.192 221 E C 0.481 177.098 176.600 0.027 0.000 0.988 221 E CA 0.407 56.801 56.400 -0.011 0.000 0.834 221 E CB 0.174 29.853 29.700 -0.035 0.000 0.772 221 E HN 0.229 nan 8.360 nan 0.000 0.479 222 Q N 0.206 119.895 119.800 -0.184 0.000 2.222 222 Q HA 0.310 4.644 4.340 -0.010 0.000 0.252 222 Q C -0.615 175.323 176.000 -0.104 0.000 0.926 222 Q CA -0.324 55.300 55.803 -0.297 0.000 0.899 222 Q CB 1.172 29.555 28.738 -0.592 0.000 1.250 222 Q HN 0.101 nan 8.270 nan 0.000 0.441 223 Y N -1.797 118.459 120.300 -0.072 0.000 2.644 223 Y HA 0.690 5.234 4.550 -0.010 0.000 0.338 223 Y C -0.624 175.274 175.900 -0.004 0.000 1.119 223 Y CA -1.230 56.862 58.100 -0.013 0.000 1.060 223 Y CB 1.484 39.940 38.460 -0.006 0.000 1.294 223 Y HN 0.604 nan 8.280 nan 0.000 0.472 224 Q N -0.949 118.961 119.800 0.183 0.000 0.000 224 Q HA 0.416 4.750 4.340 -0.010 0.000 0.000 224 Q C -1.712 174.258 176.000 -0.051 0.000 0.000 224 Q CA -0.942 54.873 55.803 0.020 0.000 0.000 224 Q CB 1.402 30.074 28.738 -0.109 0.000 0.000 224 Q HN 0.908 nan 8.270 nan 0.000 0.000 225 T N -0.756 113.767 114.554 -0.052 0.000 2.910 225 T HA 0.464 4.809 4.350 -0.010 0.000 0.293 225 T C -0.597 173.999 174.700 -0.174 0.000 1.015 225 T CA -0.241 61.852 62.100 -0.012 0.000 1.094 225 T CB 0.319 69.208 68.868 0.035 0.000 0.968 225 T HN 0.598 nan 8.240 nan 0.000 0.521 226 H N 0.713 119.818 119.070 0.059 0.000 2.736 226 H HA 0.388 4.938 4.556 -0.010 0.000 0.271 226 H C -0.306 175.029 175.328 0.013 0.000 1.184 226 H CA -0.547 55.524 56.048 0.038 0.000 1.378 226 H CB 0.473 30.220 29.762 -0.025 0.000 1.428 226 H HN 0.645 nan 8.280 nan 0.000 0.500 227 T N 3.853 118.490 114.554 0.137 0.000 2.762 227 T HA 0.140 4.484 4.350 -0.010 0.000 0.303 227 T C 0.098 174.856 174.700 0.097 0.000 0.977 227 T CA -0.619 61.537 62.100 0.093 0.000 0.961 227 T CB 0.281 69.210 68.868 0.101 0.000 0.944 227 T HN 0.224 nan 8.240 nan 0.000 0.481 228 L N 4.172 125.362 121.223 -0.054 0.000 2.315 228 L HA 0.321 4.655 4.340 -0.010 0.000 0.283 228 L C 0.991 177.883 176.870 0.037 0.000 1.089 228 L CA 0.400 55.159 54.840 -0.135 0.000 0.833 228 L CB 0.310 42.030 42.059 -0.565 0.000 1.170 228 L HN 0.600 nan 8.230 nan 0.000 0.442 229 E N 1.866 122.187 120.200 0.202 0.000 2.166 229 E HA 0.123 4.467 4.350 -0.010 0.000 0.192 229 E C -0.097 176.757 176.600 0.424 0.000 0.967 229 E CA 0.654 57.229 56.400 0.292 0.000 0.840 229 E CB 0.325 30.145 29.700 0.199 0.000 0.795 229 E HN 0.733 nan 8.360 nan 0.000 0.470 230 S N -0.817 115.145 115.700 0.436 0.000 2.570 230 S HA 0.548 5.012 4.470 -0.010 0.000 0.270 230 S C -2.062 172.898 174.600 0.599 0.000 1.149 230 S CA -1.044 57.402 58.200 0.410 0.000 0.837 230 S CB 1.791 65.140 63.200 0.248 0.000 1.124 230 S HN 0.225 nan 8.310 nan 0.000 0.465 231 W N 2.092 123.597 121.300 0.342 0.000 3.827 231 W HA 0.620 5.275 4.660 -0.008 0.000 0.307 231 W C -1.515 175.283 176.519 0.464 0.000 1.204 231 W CA -0.190 57.445 57.345 0.482 0.000 1.250 231 W CB 1.297 31.116 29.460 0.597 0.000 1.281 231 W HN 1.247 nan 8.180 nan 0.000 0.494 232 S N 4.869 120.750 115.700 0.302 0.000 2.542 232 S HA 0.892 5.357 4.470 -0.010 0.000 0.293 232 S C -1.583 172.850 174.600 -0.278 0.000 1.089 232 S CA -0.577 57.571 58.200 -0.086 0.000 0.961 232 S CB 2.586 65.767 63.200 -0.032 0.000 1.062 232 S HN 0.665 nan 8.310 nan 0.000 0.483 233 F N 0.956 120.360 119.950 -0.909 0.000 2.619 233 F HA 0.734 5.255 4.527 -0.010 0.000 0.308 233 F C -0.806 174.558 175.800 -0.727 0.000 1.097 233 F CA 0.011 57.490 58.000 -0.868 0.000 0.953 233 F CB 2.265 40.441 39.000 -1.374 0.000 1.287 233 F HN 0.893 nan 8.300 nan 0.000 0.446 234 T N 3.192 117.185 114.554 -0.935 0.000 3.193 234 T HA 0.638 4.982 4.350 -0.010 0.000 0.332 234 T C -1.809 172.601 174.700 -0.484 0.000 1.208 234 T CA -0.247 61.566 62.100 -0.479 0.000 1.080 234 T CB 0.898 69.594 68.868 -0.286 0.000 1.180 234 T HN 1.033 nan 8.240 nan 0.000 0.469 235 S N 2.628 118.264 115.700 -0.107 0.000 2.541 235 S HA 0.839 5.303 4.470 -0.010 0.000 0.280 235 S C -1.015 173.625 174.600 0.067 0.000 1.112 235 S CA -0.711 57.524 58.200 0.057 0.000 0.925 235 S CB 2.094 65.469 63.200 0.292 0.000 1.067 235 S HN 0.725 nan 8.310 nan 0.000 0.479 236 T N 3.086 117.671 114.554 0.050 0.000 2.928 236 T HA 0.410 4.755 4.350 -0.010 0.000 0.296 236 T C -0.424 174.275 174.700 -0.003 0.000 1.000 236 T CA -0.612 61.498 62.100 0.017 0.000 0.989 236 T CB 0.872 69.737 68.868 -0.005 0.000 1.005 236 T HN 0.667 nan 8.240 nan 0.000 0.442 237 L N 3.983 125.177 121.223 -0.049 0.000 2.410 237 L HA 0.452 4.787 4.340 -0.010 0.000 0.273 237 L C -0.402 176.382 176.870 -0.142 0.000 1.144 237 L CA -0.147 54.619 54.840 -0.123 0.000 0.863 237 L CB 0.251 42.172 42.059 -0.230 0.000 1.140 237 L HN 0.410 nan 8.230 nan 0.000 0.463 238 L N 3.131 124.270 121.223 -0.140 0.000 2.371 238 L HA 0.475 4.810 4.340 -0.010 0.000 0.262 238 L C -0.998 175.778 176.870 -0.156 0.000 1.006 238 L CA -0.874 53.894 54.840 -0.120 0.000 0.818 238 L CB 2.125 44.164 42.059 -0.034 0.000 1.354 238 L HN 0.298 nan 8.230 nan 0.000 0.415 239 Y N 0.007 120.305 120.300 -0.003 0.000 2.320 239 Y HA 0.515 5.059 4.550 -0.010 0.000 0.324 239 Y C 0.311 176.204 175.900 -0.010 0.000 1.190 239 Y CA -0.191 57.909 58.100 -0.000 0.000 1.215 239 Y CB 1.897 40.357 38.460 -0.000 0.000 1.221 239 Y HN 0.374 nan 8.280 nan 0.000 0.486 240 T N 1.820 116.466 114.554 0.154 0.000 2.952 240 T HA 0.846 5.190 4.350 -0.010 0.000 0.305 240 T C -1.066 173.666 174.700 0.053 0.000 1.064 240 T CA -0.657 61.484 62.100 0.067 0.000 1.008 240 T CB 1.577 70.455 68.868 0.016 0.000 1.078 240 T HN 0.865 nan 8.240 nan 0.000 0.459 241 A N 0.000 122.835 122.820 0.025 0.000 2.254 241 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486