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 1ukg_1_B 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 0.000 176.318 176.300 0.029 0.000 2.045 2 D CA 0.000 54.026 54.000 0.043 0.000 0.868 2 D CB 0.000 40.800 40.800 0.000 0.000 0.688 3 S N 0.459 116.192 115.700 0.056 0.000 2.526 3 S HA 0.812 5.377 4.470 0.159 0.000 0.293 3 S C -1.088 173.567 174.600 0.091 0.000 1.092 3 S CA -0.773 57.458 58.200 0.050 0.000 0.980 3 S CB 2.885 66.095 63.200 0.017 0.000 1.048 3 S HN 0.128 nan 8.310 nan 0.000 0.483 4 L N 1.631 122.915 121.223 0.101 0.000 2.513 4 L HA 0.848 5.283 4.340 0.159 0.000 0.261 4 L C -1.067 175.855 176.870 0.086 0.000 0.945 4 L CA 0.217 55.146 54.840 0.149 0.000 0.848 4 L CB 2.085 44.300 42.059 0.260 0.000 1.334 4 L HN 1.194 nan 8.230 nan 0.000 0.407 5 S N 2.885 118.614 115.700 0.048 0.000 2.550 5 S HA 0.936 5.501 4.470 0.159 0.000 0.270 5 S C -1.125 173.421 174.600 -0.089 0.000 1.145 5 S CA -0.578 57.547 58.200 -0.124 0.000 0.852 5 S CB 1.665 64.781 63.200 -0.140 0.000 1.119 5 S HN 1.092 nan 8.310 nan 0.000 0.465 6 F N -1.431 118.380 119.950 -0.232 0.000 2.678 6 F HA 0.934 5.554 4.527 0.155 0.000 0.308 6 F C -0.431 175.145 175.800 -0.373 0.000 1.118 6 F CA -0.649 57.124 58.000 -0.378 0.000 0.959 6 F CB 1.128 39.731 39.000 -0.661 0.000 1.305 6 F HN 0.956 nan 8.300 nan 0.000 0.443 7 G N 1.108 109.807 108.800 -0.167 0.000 2.687 7 G HA2 0.626 4.681 3.960 0.159 0.000 0.301 7 G HA3 0.626 4.681 3.960 0.159 0.000 0.301 7 G C -2.370 172.383 174.900 -0.245 0.000 1.416 7 G CA -0.725 44.291 45.100 -0.140 0.000 1.005 7 G HN 0.518 nan 8.290 nan 0.000 0.509 8 F N 2.738 122.648 119.950 -0.067 0.000 2.451 8 F HA 0.357 4.995 4.527 0.185 0.000 0.367 8 F C -1.712 173.937 175.800 -0.252 0.000 1.100 8 F CA -2.134 55.714 58.000 -0.254 0.000 1.171 8 F CB 2.719 41.345 39.000 -0.623 0.000 1.405 8 F HN 0.295 nan 8.300 nan 0.000 0.482 9 P HA -0.056 nan 4.420 nan 0.000 0.220 9 P C 0.317 177.614 177.300 -0.005 0.000 1.148 9 P CA 1.280 64.386 63.100 0.010 0.000 0.803 9 P CB 0.263 31.966 31.700 0.006 0.000 0.782 10 T N -5.214 109.299 114.554 -0.068 0.000 2.754 10 T HA 0.545 4.990 4.350 0.159 0.000 0.296 10 T C -1.295 173.312 174.700 -0.154 0.000 1.205 10 T CA -0.717 61.370 62.100 -0.022 0.000 1.009 10 T CB 0.874 69.785 68.868 0.073 0.000 1.368 10 T HN -0.306 nan 8.240 nan 0.000 0.509 11 F N 1.393 121.465 119.950 0.204 0.000 2.564 11 F HA 0.480 5.117 4.527 0.182 0.000 0.361 11 F C -2.594 173.312 175.800 0.177 0.000 1.161 11 F CA -2.113 56.018 58.000 0.219 0.000 1.198 11 F CB 1.317 40.407 39.000 0.150 0.000 1.424 11 F HN 0.295 nan 8.300 nan 0.000 0.517 12 P HA 0.025 nan 4.420 nan 0.000 0.269 12 P C 0.851 178.284 177.300 0.221 0.000 1.215 12 P CA 0.182 63.408 63.100 0.210 0.000 0.780 12 P CB 0.864 32.661 31.700 0.161 0.000 0.898 13 S N -0.146 115.646 115.700 0.153 0.000 2.442 13 S HA -0.168 4.397 4.470 0.159 0.000 0.236 13 S C 0.823 175.499 174.600 0.127 0.000 1.007 13 S CA 0.961 59.234 58.200 0.122 0.000 0.965 13 S CB -0.793 62.448 63.200 0.068 0.000 0.773 13 S HN 0.480 nan 8.310 nan 0.000 0.504 14 D N 2.199 122.679 120.400 0.133 0.000 2.517 14 D HA 0.205 4.940 4.640 0.159 0.000 0.220 14 D C -0.398 176.004 176.300 0.171 0.000 1.158 14 D CA -0.149 53.925 54.000 0.124 0.000 0.992 14 D CB 0.053 40.908 40.800 0.092 0.000 1.058 14 D HN 0.166 nan 8.370 nan 0.000 0.516 15 Q N 2.142 122.071 119.800 0.215 0.000 2.274 15 Q HA 0.342 4.777 4.340 0.159 0.000 0.260 15 Q C 0.434 176.553 176.000 0.198 0.000 0.974 15 Q CA -0.566 55.398 55.803 0.269 0.000 0.876 15 Q CB 2.078 31.055 28.738 0.398 0.000 1.297 15 Q HN 0.286 nan 8.270 nan 0.000 0.446 16 K N 0.657 121.146 120.400 0.148 0.000 2.511 16 K HA 0.203 4.618 4.320 0.159 0.000 0.206 16 K C 0.206 176.802 176.600 -0.006 0.000 1.333 16 K CA 0.169 56.498 56.287 0.069 0.000 0.957 16 K CB 0.821 33.345 32.500 0.041 0.000 1.172 16 K HN 0.387 nan 8.250 nan 0.000 0.547 17 N N 1.008 119.696 118.700 -0.019 0.000 2.273 17 N HA 0.183 5.018 4.740 0.159 0.000 0.231 17 N C -0.350 174.976 175.510 -0.306 0.000 1.134 17 N CA 0.093 53.000 53.050 -0.239 0.000 0.856 17 N CB 1.027 39.295 38.487 -0.364 0.000 1.068 17 N HN 0.067 nan 8.380 nan 0.000 0.510 18 L N 1.027 122.143 121.223 -0.178 0.000 2.346 18 L HA 0.553 4.989 4.340 0.159 0.000 0.276 18 L C -0.096 176.513 176.870 -0.435 0.000 1.006 18 L CA -0.680 53.955 54.840 -0.342 0.000 0.817 18 L CB 2.281 44.025 42.059 -0.525 0.000 1.272 18 L HN -0.177 nan 8.230 nan 0.000 0.421 19 I N 2.811 123.148 120.570 -0.388 0.000 2.304 19 I HA 0.257 4.522 4.170 0.159 0.000 0.291 19 I C -0.742 175.187 176.117 -0.313 0.000 1.018 19 I CA -0.199 60.954 61.300 -0.245 0.000 1.260 19 I CB 0.749 38.659 38.000 -0.149 0.000 1.390 19 I HN 0.322 nan 8.210 nan 0.000 0.475 20 F N 5.112 125.045 119.950 -0.028 0.000 2.408 20 F HA 0.432 5.069 4.527 0.183 0.000 0.344 20 F C 0.412 176.195 175.800 -0.029 0.000 1.112 20 F CA -0.343 57.639 58.000 -0.030 0.000 1.096 20 F CB 1.073 40.053 39.000 -0.033 0.000 1.129 20 F HN 0.385 nan 8.300 nan 0.000 0.486 21 Q N 1.589 121.472 119.800 0.138 0.000 2.394 21 Q HA 0.630 5.066 4.340 0.159 0.000 0.273 21 Q C 0.435 176.465 176.000 0.049 0.000 1.089 21 Q CA -0.610 55.233 55.803 0.066 0.000 0.812 21 Q CB 2.526 31.279 28.738 0.026 0.000 1.353 21 Q HN 0.898 nan 8.270 nan 0.000 0.438 22 G N 2.118 110.929 108.800 0.020 0.000 2.550 22 G HA2 -0.298 3.757 3.960 0.159 0.000 0.277 22 G HA3 -0.298 3.757 3.960 0.159 0.000 0.277 22 G C -0.105 174.797 174.900 0.003 0.000 1.190 22 G CA 0.282 45.382 45.100 -0.000 0.000 0.971 22 G HN 0.750 nan 8.290 nan 0.000 0.559 23 D N 1.860 122.257 120.400 -0.006 0.000 2.339 23 D HA 0.404 5.139 4.640 0.159 0.000 0.217 23 D C 1.509 177.803 176.300 -0.009 0.000 1.050 23 D CA 0.866 54.857 54.000 -0.015 0.000 0.856 23 D CB -0.151 40.638 40.800 -0.019 0.000 0.922 23 D HN 0.882 nan 8.370 nan 0.000 0.518 24 A N 1.527 124.366 122.820 0.031 0.000 2.540 24 A HA 0.248 4.663 4.320 0.159 0.000 0.239 24 A C 0.532 178.116 177.584 0.000 0.000 1.061 24 A CA 0.356 52.437 52.037 0.073 0.000 0.758 24 A CB 0.087 19.194 19.000 0.179 0.000 0.991 24 A HN 0.262 nan 8.150 nan 0.000 0.502 25 Q N 1.236 120.999 119.800 -0.062 0.000 2.633 25 Q HA 0.559 4.994 4.340 0.159 0.000 0.289 25 Q C -1.563 174.356 176.000 -0.135 0.000 0.940 25 Q CA -1.063 54.575 55.803 -0.274 0.000 0.785 25 Q CB 0.749 29.336 28.738 -0.252 0.000 1.467 25 Q HN 0.426 nan 8.270 nan 0.000 0.401 26 I N 1.497 121.966 120.570 -0.168 0.000 2.395 26 I HA 0.431 4.697 4.170 0.159 0.000 0.289 26 I C -0.359 175.748 176.117 -0.016 0.000 1.023 26 I CA -0.068 61.218 61.300 -0.025 0.000 1.350 26 I CB 0.717 38.749 38.000 0.054 0.000 1.409 26 I HN 0.633 nan 8.210 nan 0.000 0.507 27 K N 5.256 125.669 120.400 0.021 0.000 2.565 27 K HA 0.271 4.686 4.320 0.159 0.000 0.251 27 K C -0.619 176.014 176.600 0.055 0.000 0.956 27 K CA -0.778 55.524 56.287 0.026 0.000 0.809 27 K CB 1.716 34.222 32.500 0.010 0.000 1.267 27 K HN 0.486 nan 8.250 nan 0.000 0.438 28 N N 3.370 122.105 118.700 0.058 0.000 2.725 28 N HA -0.211 4.625 4.740 0.159 0.000 0.251 28 N C -0.748 174.823 175.510 0.102 0.000 1.031 28 N CA 0.820 53.912 53.050 0.070 0.000 0.720 28 N CB -0.959 37.564 38.487 0.060 0.000 0.930 28 N HN 0.902 nan 8.380 nan 0.000 0.543 29 N N -3.140 115.637 118.700 0.127 0.000 2.708 29 N HA -0.231 4.605 4.740 0.159 0.000 0.251 29 N C -0.022 175.644 175.510 0.260 0.000 1.123 29 N CA 1.528 54.689 53.050 0.184 0.000 0.739 29 N CB -1.079 37.497 38.487 0.148 0.000 1.113 29 N HN 0.782 nan 8.380 nan 0.000 0.561 30 A N -0.888 122.060 122.820 0.212 0.000 2.566 30 A HA 0.717 5.132 4.320 0.159 0.000 0.292 30 A C -0.257 177.349 177.584 0.036 0.000 1.112 30 A CA -0.502 51.657 52.037 0.204 0.000 0.707 30 A CB 1.845 20.934 19.000 0.148 0.000 1.302 30 A HN -0.031 nan 8.150 nan 0.000 0.409 31 V N 2.456 122.267 119.914 -0.171 0.000 2.406 31 V HA 0.280 4.496 4.120 0.159 0.000 0.272 31 V C -0.495 175.534 176.094 -0.110 0.000 1.043 31 V CA -0.395 61.761 62.300 -0.241 0.000 0.915 31 V CB 1.141 32.630 31.823 -0.556 0.000 0.988 31 V HN 0.767 nan 8.190 nan 0.000 0.466 32 Q N 4.942 124.717 119.800 -0.041 0.000 2.421 32 Q HA 0.385 4.820 4.340 0.159 0.000 0.242 32 Q C 0.802 176.802 176.000 0.001 0.000 1.024 32 Q CA -0.158 55.644 55.803 -0.001 0.000 0.891 32 Q CB 1.595 30.338 28.738 0.009 0.000 1.222 32 Q HN 0.690 nan 8.270 nan 0.000 0.483 33 L N 0.840 122.067 121.223 0.007 0.000 2.056 33 L HA -0.096 4.340 4.340 0.159 0.000 0.207 33 L C 1.154 178.033 176.870 0.014 0.000 1.078 33 L CA 1.160 55.998 54.840 -0.004 0.000 0.749 33 L CB -0.209 41.825 42.059 -0.042 0.000 0.901 33 L HN 0.479 nan 8.230 nan 0.000 0.433 34 T N -2.469 112.128 114.554 0.071 0.000 2.925 34 T HA 0.268 4.714 4.350 0.159 0.000 0.285 34 T C -0.226 174.507 174.700 0.055 0.000 1.021 34 T CA -0.911 61.236 62.100 0.077 0.000 1.042 34 T CB 2.244 71.227 68.868 0.193 0.000 1.037 34 T HN -0.037 nan 8.240 nan 0.000 0.481 35 K N 1.286 121.700 120.400 0.023 0.000 2.436 35 K HA 0.286 4.701 4.320 0.159 0.000 0.275 35 K C -0.136 176.463 176.600 -0.002 0.000 0.999 35 K CA -0.101 56.185 56.287 -0.002 0.000 0.980 35 K CB 0.104 32.590 32.500 -0.023 0.000 0.919 35 K HN 0.939 nan 8.250 nan 0.000 0.484 36 T N 0.520 115.067 114.554 -0.011 0.000 2.909 36 T HA 0.264 4.710 4.350 0.159 0.000 0.299 36 T C -0.560 174.125 174.700 -0.025 0.000 1.073 36 T CA -1.126 60.967 62.100 -0.012 0.000 0.999 36 T CB 1.392 70.263 68.868 0.007 0.000 1.098 36 T HN 0.660 nan 8.240 nan 0.000 0.477 37 D N 1.161 121.542 120.400 -0.032 0.000 2.356 37 D HA 0.195 4.930 4.640 0.159 0.000 0.258 37 D C 1.755 178.043 176.300 -0.019 0.000 1.279 37 D CA -0.038 53.943 54.000 -0.032 0.000 1.016 37 D CB -0.003 40.774 40.800 -0.038 0.000 1.107 37 D HN 0.545 nan 8.370 nan 0.000 0.544 38 S N -1.161 114.529 115.700 -0.018 0.000 2.442 38 S HA -0.188 4.377 4.470 0.159 0.000 0.236 38 S C 1.125 175.722 174.600 -0.005 0.000 1.007 38 S CA 0.641 58.834 58.200 -0.012 0.000 0.965 38 S CB -0.585 62.608 63.200 -0.012 0.000 0.773 38 S HN 0.480 nan 8.310 nan 0.000 0.504 39 N N 1.241 119.939 118.700 -0.003 0.000 2.336 39 N HA 0.183 5.019 4.740 0.159 0.000 0.189 39 N C 1.240 176.755 175.510 0.009 0.000 1.113 39 N CA 0.766 53.819 53.050 0.004 0.000 0.858 39 N CB 0.445 38.935 38.487 0.005 0.000 0.970 39 N HN 0.689 nan 8.380 nan 0.000 0.471 40 G N 1.019 109.823 108.800 0.007 0.000 2.157 40 G HA2 -0.258 3.798 3.960 0.159 0.000 0.248 40 G HA3 -0.258 3.798 3.960 0.159 0.000 0.248 40 G C -0.193 174.720 174.900 0.022 0.000 0.979 40 G CA -0.302 44.807 45.100 0.014 0.000 0.650 40 G HN 0.391 nan 8.290 nan 0.000 0.529 41 N N 2.160 120.870 118.700 0.018 0.000 2.518 41 N HA 0.477 5.312 4.740 0.159 0.000 0.283 41 N C -2.208 173.316 175.510 0.022 0.000 1.119 41 N CA -1.303 51.766 53.050 0.032 0.000 0.983 41 N CB 1.595 40.099 38.487 0.030 0.000 1.139 41 N HN 0.141 nan 8.380 nan 0.000 0.465 42 P HA 0.024 nan 4.420 nan 0.000 0.272 42 P C -0.754 176.466 177.300 -0.134 0.000 1.223 42 P CA -0.173 62.970 63.100 0.070 0.000 0.784 42 P CB 1.030 32.863 31.700 0.221 0.000 0.923 43 V N -1.409 118.367 119.914 -0.230 0.000 3.074 43 V HA 0.875 5.091 4.120 0.159 0.000 0.314 43 V C -0.102 175.750 176.094 -0.403 0.000 1.117 43 V CA -1.378 60.626 62.300 -0.493 0.000 1.014 43 V CB 1.218 32.886 31.823 -0.257 0.000 1.057 43 V HN 0.722 nan 8.190 nan 0.000 0.438 44 A N 0.958 123.505 122.820 -0.455 0.000 2.296 44 A HA 0.672 5.088 4.320 0.159 0.000 0.264 44 A C 0.826 178.374 177.584 -0.060 0.000 1.097 44 A CA 0.283 52.251 52.037 -0.115 0.000 0.811 44 A CB -0.045 18.938 19.000 -0.030 0.000 1.072 44 A HN 2.212 nan 8.150 nan 0.000 0.495 45 S N -0.842 114.852 115.700 -0.009 0.000 3.572 45 S HA -0.106 4.460 4.470 0.159 0.000 0.394 45 S C -0.052 174.536 174.600 -0.020 0.000 0.923 45 S CA 1.090 59.281 58.200 -0.015 0.000 1.291 45 S CB -1.709 61.477 63.200 -0.024 0.000 0.914 45 S HN 1.695 nan 8.310 nan 0.000 0.545 46 T N 0.142 114.692 114.554 -0.008 0.000 2.916 46 T HA 0.697 5.142 4.350 0.159 0.000 0.305 46 T C -0.930 173.758 174.700 -0.020 0.000 1.119 46 T CA -0.451 61.641 62.100 -0.012 0.000 1.008 46 T CB 1.726 70.591 68.868 -0.004 0.000 1.129 46 T HN 0.339 nan 8.240 nan 0.000 0.480 47 V N 2.319 122.213 119.914 -0.034 0.000 2.888 47 V HA 0.929 5.144 4.120 0.159 0.000 0.309 47 V C 0.317 176.381 176.094 -0.050 0.000 1.114 47 V CA -0.473 61.792 62.300 -0.058 0.000 0.940 47 V CB 1.996 33.781 31.823 -0.064 0.000 1.021 47 V HN 1.269 nan 8.190 nan 0.000 0.426 48 G N 3.203 111.965 108.800 -0.064 0.000 2.733 48 G HA2 0.812 4.868 3.960 0.159 0.000 0.297 48 G HA3 0.812 4.868 3.960 0.159 0.000 0.297 48 G C -1.596 173.281 174.900 -0.038 0.000 1.422 48 G CA -0.799 44.282 45.100 -0.031 0.000 0.942 48 G HN 0.604 nan 8.290 nan 0.000 0.510 49 R N -0.263 120.239 120.500 0.004 0.000 2.739 49 R HA 0.690 5.125 4.340 0.159 0.000 0.271 49 R C -0.945 175.375 176.300 0.033 0.000 1.010 49 R CA -0.932 55.186 56.100 0.030 0.000 0.897 49 R CB 2.518 32.842 30.300 0.041 0.000 1.236 49 R HN 0.739 nan 8.270 nan 0.000 0.466 50 I N -1.352 119.225 120.570 0.012 0.000 2.769 50 I HA 0.628 4.893 4.170 0.159 0.000 0.298 50 I C -1.297 174.766 176.117 -0.089 0.000 1.128 50 I CA -1.236 59.990 61.300 -0.123 0.000 1.031 50 I CB 2.135 39.985 38.000 -0.249 0.000 1.235 50 I HN 0.162 nan 8.210 nan 0.000 0.423 51 L N 4.060 125.207 121.223 -0.126 0.000 2.409 51 L HA 0.492 4.927 4.340 0.159 0.000 0.262 51 L C -0.793 176.081 176.870 0.007 0.000 0.992 51 L CA -0.409 54.384 54.840 -0.078 0.000 0.817 51 L CB 1.946 43.927 42.059 -0.130 0.000 1.350 51 L HN 0.659 nan 8.230 nan 0.000 0.411 52 F N 1.148 121.082 119.950 -0.025 0.000 2.429 52 F HA 0.146 4.756 4.527 0.138 0.000 0.348 52 F C 1.645 177.360 175.800 -0.143 0.000 1.109 52 F CA 0.309 58.229 58.000 -0.133 0.000 1.232 52 F CB 1.457 40.262 39.000 -0.325 0.000 1.157 52 F HN 0.701 nan 8.300 nan 0.000 0.564 53 S N 4.270 119.491 115.700 -0.799 0.000 2.368 53 S HA 0.012 4.578 4.470 0.159 0.000 0.225 53 S C 1.062 175.446 174.600 -0.361 0.000 1.030 53 S CA 0.407 58.299 58.200 -0.513 0.000 0.999 53 S CB -0.841 62.061 63.200 -0.496 0.000 0.844 53 S HN 0.833 nan 8.310 nan 0.000 0.459 54 A N 2.087 124.642 122.820 -0.441 0.000 2.477 54 A HA 0.358 4.774 4.320 0.159 0.000 0.246 54 A C 0.239 177.907 177.584 0.139 0.000 1.078 54 A CA -0.418 51.599 52.037 -0.034 0.000 0.770 54 A CB -0.004 19.104 19.000 0.180 0.000 1.011 54 A HN 0.627 nan 8.150 nan 0.000 0.494 55 Q N 0.718 120.600 119.800 0.136 0.000 2.293 55 Q HA 0.424 4.859 4.340 0.159 0.000 0.251 55 Q C -0.700 175.538 176.000 0.397 0.000 0.930 55 Q CA -0.390 55.552 55.803 0.231 0.000 0.893 55 Q CB 1.443 30.300 28.738 0.198 0.000 1.215 55 Q HN 0.522 nan 8.270 nan 0.000 0.425 56 V N 1.879 121.982 119.914 0.314 0.000 2.427 56 V HA 0.086 4.302 4.120 0.159 0.000 0.286 56 V C -0.263 175.892 176.094 0.102 0.000 1.034 56 V CA -0.490 61.959 62.300 0.248 0.000 0.893 56 V CB 1.085 33.011 31.823 0.173 0.000 0.982 56 V HN 0.738 nan 8.190 nan 0.000 0.452 57 H N 4.109 122.992 119.070 -0.311 0.000 2.969 57 H HA 0.165 4.816 4.556 0.157 0.000 0.269 57 H C 0.782 175.889 175.328 -0.370 0.000 1.223 57 H CA -0.683 54.826 56.048 -0.899 0.000 1.400 57 H CB 0.981 30.023 29.762 -1.199 0.000 1.500 57 H HN 0.631 nan 8.280 nan 0.000 0.486 58 L N 7.092 128.260 121.223 -0.091 0.000 2.072 58 L HA 0.015 4.450 4.340 0.159 0.000 0.205 58 L C -0.042 176.930 176.870 0.170 0.000 1.079 58 L CA 0.961 55.861 54.840 0.101 0.000 0.752 58 L CB 0.052 42.239 42.059 0.213 0.000 0.906 58 L HN 0.623 nan 8.230 nan 0.000 0.436 59 W N -1.332 119.844 121.300 -0.208 0.000 3.146 59 W HA 0.482 5.235 4.660 0.154 0.000 0.319 59 W C -1.192 175.142 176.519 -0.309 0.000 1.258 59 W CA -0.984 56.230 57.345 -0.219 0.000 1.189 59 W CB 0.620 30.041 29.460 -0.065 0.000 1.412 59 W HN -0.076 nan 8.180 nan 0.000 0.567 60 E N 2.343 122.477 120.200 -0.110 0.000 2.279 60 E HA 0.148 4.594 4.350 0.159 0.000 0.252 60 E C 0.786 177.435 176.600 0.081 0.000 0.894 60 E CA -0.319 55.974 56.400 -0.177 0.000 0.785 60 E CB 2.217 31.766 29.700 -0.252 0.000 1.237 60 E HN 0.539 nan 8.360 nan 0.000 0.418 61 K N 2.131 122.553 120.400 0.038 0.000 2.044 61 K HA -0.189 4.226 4.320 0.159 0.000 0.210 61 K C 1.750 178.442 176.600 0.152 0.000 1.049 61 K CA 2.256 58.675 56.287 0.219 0.000 0.927 61 K CB -0.009 32.577 32.500 0.144 0.000 0.713 61 K HN 0.505 nan 8.250 nan 0.000 0.443 62 S N 0.013 115.770 115.700 0.095 0.000 2.382 62 S HA -0.137 4.428 4.470 0.159 0.000 0.228 62 S C 1.931 176.589 174.600 0.097 0.000 1.027 62 S CA 1.563 59.817 58.200 0.090 0.000 0.991 62 S CB -0.356 62.891 63.200 0.078 0.000 0.823 62 S HN 0.448 nan 8.310 nan 0.000 0.469 63 S N -0.050 115.709 115.700 0.100 0.000 2.540 63 S HA 0.343 4.908 4.470 0.159 0.000 0.218 63 S C 0.820 175.509 174.600 0.148 0.000 0.977 63 S CA 0.492 58.764 58.200 0.121 0.000 0.918 63 S CB -0.121 63.141 63.200 0.104 0.000 0.806 63 S HN 0.914 nan 8.310 nan 0.000 0.496 64 S N 0.739 116.527 115.700 0.146 0.000 3.635 64 S HA -0.187 4.379 4.470 0.159 0.000 0.328 64 S C 0.052 174.743 174.600 0.152 0.000 1.135 64 S CA 0.369 58.663 58.200 0.156 0.000 0.942 64 S CB -1.505 61.772 63.200 0.129 0.000 0.930 64 S HN 0.799 nan 8.310 nan 0.000 0.512 65 R N -0.077 120.494 120.500 0.119 0.000 2.598 65 R HA 0.764 5.199 4.340 0.159 0.000 0.279 65 R C -0.497 175.855 176.300 0.086 0.000 0.984 65 R CA -0.655 55.477 56.100 0.054 0.000 0.999 65 R CB 1.730 31.980 30.300 -0.083 0.000 1.114 65 R HN 0.160 nan 8.270 nan 0.000 0.493 66 V N 1.021 120.980 119.914 0.074 0.000 2.841 66 V HA 0.483 4.699 4.120 0.159 0.000 0.310 66 V C -0.323 175.844 176.094 0.122 0.000 1.090 66 V CA -1.108 61.282 62.300 0.150 0.000 0.930 66 V CB 1.942 33.873 31.823 0.180 0.000 1.014 66 V HN 0.953 nan 8.190 nan 0.000 0.425 67 A N 2.824 125.755 122.820 0.184 0.000 2.371 67 A HA 0.482 4.898 4.320 0.159 0.000 0.257 67 A C 0.084 177.829 177.584 0.268 0.000 1.089 67 A CA -0.214 51.935 52.037 0.188 0.000 0.794 67 A CB 0.034 19.168 19.000 0.222 0.000 1.029 67 A HN 0.956 nan 8.150 nan 0.000 0.488 68 N N 1.079 119.854 118.700 0.126 0.000 2.425 68 N HA 0.603 5.438 4.740 0.159 0.000 0.268 68 N C -1.040 174.513 175.510 0.072 0.000 0.991 68 N CA -0.477 52.585 53.050 0.020 0.000 0.931 68 N CB 0.532 38.980 38.487 -0.065 0.000 1.130 68 N HN 0.549 nan 8.380 nan 0.000 0.493 69 F N 0.771 120.751 119.950 0.049 0.000 2.603 69 F HA 0.551 5.181 4.527 0.172 0.000 0.317 69 F C -1.271 174.449 175.800 -0.133 0.000 1.066 69 F CA -0.926 56.994 58.000 -0.134 0.000 0.941 69 F CB 1.397 40.331 39.000 -0.110 0.000 1.291 69 F HN 0.305 nan 8.300 nan 0.000 0.472 70 Q N 1.204 120.989 119.800 -0.025 0.000 2.289 70 Q HA 0.550 4.986 4.340 0.159 0.000 0.270 70 Q C -1.561 174.421 176.000 -0.031 0.000 1.038 70 Q CA -1.076 54.725 55.803 -0.003 0.000 0.812 70 Q CB 2.421 31.107 28.738 -0.086 0.000 1.300 70 Q HN 0.812 nan 8.270 nan 0.000 0.427 71 S N 2.042 117.844 115.700 0.171 0.000 2.659 71 S HA 0.303 4.868 4.470 0.159 0.000 0.312 71 S C -1.375 173.399 174.600 0.290 0.000 1.114 71 S CA -0.445 57.935 58.200 0.299 0.000 1.063 71 S CB 1.097 64.407 63.200 0.184 0.000 0.996 71 S HN 0.483 nan 8.310 nan 0.000 0.478 72 Q N 4.335 124.345 119.800 0.350 0.000 2.333 72 Q HA 0.635 5.071 4.340 0.159 0.000 0.267 72 Q C -1.469 174.817 176.000 0.476 0.000 1.012 72 Q CA -0.552 55.378 55.803 0.213 0.000 0.824 72 Q CB 1.272 30.074 28.738 0.107 0.000 1.290 72 Q HN 0.745 nan 8.270 nan 0.000 0.449 73 F N -0.690 119.406 119.950 0.242 0.000 2.713 73 F HA 0.727 5.373 4.527 0.198 0.000 0.311 73 F C -1.214 174.666 175.800 0.132 0.000 1.141 73 F CA -1.009 57.144 58.000 0.254 0.000 0.939 73 F CB 1.087 40.252 39.000 0.275 0.000 1.325 73 F HN 0.348 nan 8.300 nan 0.000 0.453 74 S N 1.118 117.016 115.700 0.329 0.000 2.549 74 S HA 0.916 5.481 4.470 0.159 0.000 0.280 74 S C -1.296 173.449 174.600 0.240 0.000 1.109 74 S CA -0.632 57.645 58.200 0.128 0.000 0.905 74 S CB 2.050 65.282 63.200 0.054 0.000 1.081 74 S HN 1.443 nan 8.310 nan 0.000 0.477 75 F N -0.841 119.146 119.950 0.061 0.000 2.685 75 F HA 0.913 5.545 4.527 0.175 0.000 0.315 75 F C -0.862 174.982 175.800 0.074 0.000 1.126 75 F CA -0.758 57.269 58.000 0.045 0.000 0.950 75 F CB 1.269 40.272 39.000 0.005 0.000 1.360 75 F HN 0.848 nan 8.300 nan 0.000 0.469 76 S N 1.304 117.183 115.700 0.299 0.000 2.546 76 S HA 0.858 5.424 4.470 0.159 0.000 0.274 76 S C -1.662 173.117 174.600 0.298 0.000 1.121 76 S CA -0.866 57.460 58.200 0.209 0.000 0.887 76 S CB 1.818 65.088 63.200 0.117 0.000 1.094 76 S HN 0.885 nan 8.310 nan 0.000 0.474 77 L N 1.467 122.841 121.223 0.253 0.000 2.362 77 L HA 0.718 5.154 4.340 0.159 0.000 0.271 77 L C -0.406 176.509 176.870 0.076 0.000 1.002 77 L CA -0.687 54.244 54.840 0.151 0.000 0.818 77 L CB 2.121 44.306 42.059 0.209 0.000 1.298 77 L HN 0.797 nan 8.230 nan 0.000 0.420 78 K N 1.530 121.943 120.400 0.022 0.000 2.513 78 K HA 0.674 5.090 4.320 0.159 0.000 0.251 78 K C -1.576 175.030 176.600 0.010 0.000 0.939 78 K CA -0.297 56.004 56.287 0.023 0.000 0.793 78 K CB 2.280 34.800 32.500 0.035 0.000 1.241 78 K HN 0.563 nan 8.250 nan 0.000 0.431 79 S N 3.424 119.127 115.700 0.006 0.000 2.543 79 S HA 0.402 4.967 4.470 0.159 0.000 0.273 79 S C -2.325 172.267 174.600 -0.013 0.000 1.152 79 S CA -1.063 57.135 58.200 -0.003 0.000 0.910 79 S CB 1.447 64.615 63.200 -0.053 0.000 1.105 79 S HN 0.618 nan 8.310 nan 0.000 0.465 80 P HA 0.142 nan 4.420 nan 0.000 0.229 80 P C 0.201 177.478 177.300 -0.038 0.000 1.160 80 P CA 0.212 63.311 63.100 -0.002 0.000 0.777 80 P CB 0.068 31.788 31.700 0.034 0.000 0.814 81 L N 0.598 121.762 121.223 -0.099 0.000 2.453 81 L HA 0.126 4.562 4.340 0.159 0.000 0.261 81 L C 2.048 178.874 176.870 -0.074 0.000 1.179 81 L CA -0.156 54.607 54.840 -0.127 0.000 0.813 81 L CB 0.479 42.375 42.059 -0.271 0.000 1.110 81 L HN -0.090 nan 8.230 nan 0.000 0.466 82 S N -0.316 115.353 115.700 -0.052 0.000 2.489 82 S HA -0.051 4.514 4.470 0.159 0.000 0.228 82 S C 0.639 175.235 174.600 -0.006 0.000 0.995 82 S CA 0.343 58.529 58.200 -0.023 0.000 0.934 82 S CB -0.377 62.814 63.200 -0.016 0.000 0.771 82 S HN 0.830 nan 8.310 nan 0.000 0.522 83 N N 1.240 119.934 118.700 -0.010 0.000 2.765 83 N HA 0.338 5.174 4.740 0.159 0.000 0.277 83 N C -0.013 175.534 175.510 0.062 0.000 1.750 83 N CA -0.357 52.727 53.050 0.055 0.000 0.827 83 N CB 0.096 38.639 38.487 0.094 0.000 1.200 83 N HN 0.216 nan 8.380 nan 0.000 0.494 84 G N -0.007 108.806 108.800 0.022 0.000 2.414 84 G HA2 0.482 4.538 3.960 0.159 0.000 0.236 84 G HA3 0.482 4.538 3.960 0.159 0.000 0.236 84 G C -0.421 174.541 174.900 0.102 0.000 1.293 84 G CA 0.121 45.217 45.100 -0.007 0.000 0.869 84 G HN 0.737 nan 8.290 nan 0.000 0.556 85 A N 1.352 124.205 122.820 0.055 0.000 2.566 85 A HA 0.706 5.121 4.320 0.159 0.000 0.292 85 A C 0.244 177.961 177.584 0.222 0.000 1.112 85 A CA -0.572 51.537 52.037 0.119 0.000 0.707 85 A CB 1.456 20.336 19.000 -0.200 0.000 1.302 85 A HN 0.524 nan 8.150 nan 0.000 0.409 86 D N -0.425 120.154 120.400 0.297 0.000 2.454 86 D HA 0.392 5.128 4.640 0.159 0.000 0.219 86 D C 0.706 177.204 176.300 0.332 0.000 1.081 86 D CA 1.513 55.665 54.000 0.254 0.000 0.867 86 D CB 1.264 42.154 40.800 0.150 0.000 1.054 86 D HN 1.167 nan 8.370 nan 0.000 0.500 87 G N 0.994 110.038 108.800 0.407 0.000 2.359 87 G HA2 0.151 4.206 3.960 0.159 0.000 0.314 87 G HA3 0.151 4.206 3.960 0.159 0.000 0.314 87 G C -1.899 173.043 174.900 0.069 0.000 1.364 87 G CA -0.784 44.513 45.100 0.328 0.000 0.978 87 G HN 0.088 nan 8.290 nan 0.000 0.615 88 I N 0.020 120.641 120.570 0.085 0.000 2.785 88 I HA 0.865 5.131 4.170 0.159 0.000 0.302 88 I C -0.153 175.992 176.117 0.047 0.000 1.069 88 I CA -0.995 60.262 61.300 -0.072 0.000 1.045 88 I CB 1.962 39.808 38.000 -0.256 0.000 1.236 88 I HN 1.529 nan 8.210 nan 0.000 0.429 89 A N 5.554 128.401 122.820 0.045 0.000 2.486 89 A HA 0.602 5.018 4.320 0.159 0.000 0.300 89 A C -1.675 175.969 177.584 0.100 0.000 1.048 89 A CA -0.426 51.683 52.037 0.119 0.000 0.696 89 A CB 1.232 20.232 19.000 0.000 0.000 1.278 89 A HN 0.626 nan 8.150 nan 0.000 0.405 90 F N 3.374 123.275 119.950 -0.082 0.000 2.404 90 F HA 0.758 5.382 4.527 0.162 0.000 0.345 90 F C -0.830 174.874 175.800 -0.159 0.000 1.110 90 F CA -1.461 56.205 58.000 -0.557 0.000 1.130 90 F CB 0.647 39.339 39.000 -0.514 0.000 1.129 90 F HN 0.584 nan 8.300 nan 0.000 0.500 91 F N 5.208 124.396 119.950 -1.271 0.000 2.643 91 F HA 0.814 5.263 4.527 -0.131 0.000 0.314 91 F C -1.982 173.265 175.800 -0.921 0.000 1.096 91 F CA -2.115 55.342 58.000 -0.905 0.000 0.953 91 F CB 1.060 39.752 39.000 -0.514 0.000 1.345 91 F HN 0.284 nan 8.300 nan 0.000 0.468 92 I N 2.116 122.356 120.570 -0.549 0.000 2.466 92 I HA 0.818 5.084 4.170 0.159 0.000 0.289 92 I C -0.475 175.521 176.117 -0.201 0.000 1.026 92 I CA -0.852 60.160 61.300 -0.480 0.000 1.078 92 I CB 1.548 39.339 38.000 -0.348 0.000 1.249 92 I HN 1.066 nan 8.210 nan 0.000 0.429 93 A N 6.774 129.482 122.820 -0.187 0.000 2.568 93 A HA 0.881 5.296 4.320 0.159 0.000 0.291 93 A C -2.994 174.567 177.584 -0.038 0.000 1.159 93 A CA -1.601 50.410 52.037 -0.042 0.000 0.679 93 A CB 1.423 20.471 19.000 0.079 0.000 1.285 93 A HN 0.381 nan 8.150 nan 0.000 0.428 94 P HA 0.201 nan 4.420 nan 0.000 0.267 94 P C -2.011 175.284 177.300 -0.007 0.000 1.200 94 P CA -0.658 62.450 63.100 0.012 0.000 0.772 94 P CB 0.264 31.973 31.700 0.016 0.000 0.855 95 P HA -0.201 nan 4.420 nan 0.000 0.217 95 P C 0.535 177.814 177.300 -0.035 0.000 1.148 95 P CA 1.586 64.673 63.100 -0.022 0.000 0.828 95 P CB -0.223 31.467 31.700 -0.016 0.000 0.783 96 D N -2.640 117.743 120.400 -0.028 0.000 2.336 96 D HA -0.005 4.730 4.640 0.159 0.000 0.228 96 D C 0.258 176.544 176.300 -0.024 0.000 1.120 96 D CA 0.025 54.007 54.000 -0.030 0.000 0.839 96 D CB -1.338 39.444 40.800 -0.030 0.000 0.932 96 D HN -0.028 nan 8.370 nan 0.000 0.509 97 T N 0.585 115.130 114.554 -0.015 0.000 2.934 97 T HA 0.302 4.747 4.350 0.159 0.000 0.306 97 T C 0.153 174.849 174.700 -0.008 0.000 1.042 97 T CA 0.335 62.432 62.100 -0.005 0.000 1.145 97 T CB 0.284 69.180 68.868 0.046 0.000 0.982 97 T HN 0.434 nan 8.240 nan 0.000 0.544 98 T N 2.379 116.914 114.554 -0.031 0.000 2.865 98 T HA 0.579 5.024 4.350 0.159 0.000 0.294 98 T C 0.031 174.689 174.700 -0.070 0.000 1.119 98 T CA -1.025 61.053 62.100 -0.037 0.000 1.007 98 T CB 0.735 69.582 68.868 -0.034 0.000 1.225 98 T HN 0.562 nan 8.240 nan 0.000 0.515 99 I N 2.570 123.097 120.570 -0.071 0.000 2.587 99 I HA 0.193 4.458 4.170 0.159 0.000 0.284 99 I C -2.037 174.027 176.117 -0.087 0.000 1.134 99 I CA -1.532 59.709 61.300 -0.099 0.000 1.410 99 I CB 0.135 38.087 38.000 -0.079 0.000 1.392 99 I HN 0.471 nan 8.210 nan 0.000 0.545 100 P HA 0.016 nan 4.420 nan 0.000 0.271 100 P C -0.296 176.971 177.300 -0.056 0.000 1.216 100 P CA -0.243 62.809 63.100 -0.079 0.000 0.776 100 P CB 0.661 32.303 31.700 -0.096 0.000 0.881 101 S N 2.324 118.001 115.700 -0.039 0.000 2.525 101 S HA 0.331 4.897 4.470 0.159 0.000 0.285 101 S C 1.334 175.921 174.600 -0.021 0.000 1.283 101 S CA 0.781 58.965 58.200 -0.027 0.000 1.072 101 S CB -1.263 61.924 63.200 -0.020 0.000 0.867 101 S HN 0.894 nan 8.310 nan 0.000 0.492 102 G N 3.344 112.133 108.800 -0.018 0.000 2.160 102 G HA2 -0.273 3.782 3.960 0.159 0.000 0.251 102 G HA3 -0.273 3.782 3.960 0.159 0.000 0.251 102 G C 0.542 175.437 174.900 -0.007 0.000 1.008 102 G CA 0.593 45.688 45.100 -0.008 0.000 0.724 102 G HN 1.534 nan 8.290 nan 0.000 0.514 103 S N -0.586 115.100 115.700 -0.024 0.000 2.710 103 S HA 0.527 5.092 4.470 0.159 0.000 0.224 103 S C 1.459 176.045 174.600 -0.024 0.000 0.948 103 S CA 0.638 58.821 58.200 -0.029 0.000 0.949 103 S CB 0.569 63.725 63.200 -0.073 0.000 0.778 103 S HN 1.462 nan 8.310 nan 0.000 0.498 104 G N 0.623 109.416 108.800 -0.012 0.000 2.611 104 G HA2 0.480 4.535 3.960 0.159 0.000 0.273 104 G HA3 0.480 4.535 3.960 0.159 0.000 0.273 104 G C 0.921 175.835 174.900 0.023 0.000 1.305 104 G CA -0.142 44.953 45.100 -0.007 0.000 1.010 104 G HN 1.076 nan 8.290 nan 0.000 0.509 105 G N -0.331 108.480 108.800 0.019 0.000 2.651 105 G HA2 -0.050 4.005 3.960 0.159 0.000 0.315 105 G HA3 -0.050 4.005 3.960 0.159 0.000 0.315 105 G C 1.592 176.555 174.900 0.105 0.000 1.258 105 G CA 1.135 46.259 45.100 0.040 0.000 1.002 105 G HN 1.847 nan 8.290 nan 0.000 0.551 106 G N -0.203 108.721 108.800 0.207 0.000 2.535 106 G HA2 0.177 4.233 3.960 0.159 0.000 0.218 106 G HA3 0.177 4.233 3.960 0.159 0.000 0.218 106 G C 1.617 176.704 174.900 0.312 0.000 1.122 106 G CA 1.165 46.495 45.100 0.382 0.000 0.769 106 G HN 0.693 nan 8.290 nan 0.000 0.549 107 L N -0.212 121.102 121.223 0.152 0.000 2.591 107 L HA 0.301 4.736 4.340 0.159 0.000 0.228 107 L C 1.076 177.982 176.870 0.060 0.000 1.133 107 L CA -0.157 54.716 54.840 0.054 0.000 0.880 107 L CB -0.150 41.921 42.059 0.021 0.000 1.033 107 L HN 0.131 nan 8.230 nan 0.000 0.450 108 L N 0.474 121.718 121.223 0.034 0.000 4.137 108 L HA -0.316 4.120 4.340 0.159 0.000 0.421 108 L C 1.208 177.986 176.870 -0.153 0.000 1.162 108 L CA 0.423 55.235 54.840 -0.048 0.000 0.978 108 L CB -2.430 39.613 42.059 -0.027 0.000 1.957 108 L HN 0.578 nan 8.230 nan 0.000 0.978 109 G N -1.032 107.685 108.800 -0.140 0.000 2.155 109 G HA2 -0.331 3.724 3.960 0.159 0.000 0.257 109 G HA3 -0.331 3.724 3.960 0.159 0.000 0.257 109 G C 0.633 175.328 174.900 -0.342 0.000 0.983 109 G CA 0.582 45.559 45.100 -0.205 0.000 0.676 109 G HN 0.444 nan 8.290 nan 0.000 0.528 110 L N -2.262 118.736 121.223 -0.375 0.000 2.500 110 L HA 0.485 4.921 4.340 0.159 0.000 0.219 110 L C 0.701 177.073 176.870 -0.830 0.000 1.057 110 L CA 0.228 54.645 54.840 -0.705 0.000 0.854 110 L CB 0.198 41.745 42.059 -0.854 0.000 1.078 110 L HN 0.153 nan 8.230 nan 0.000 0.480 111 F N -0.408 119.415 119.950 -0.211 0.000 2.593 111 F HA 0.671 5.307 4.527 0.182 0.000 0.320 111 F C 0.306 176.018 175.800 -0.147 0.000 1.060 111 F CA -1.138 56.754 58.000 -0.181 0.000 0.940 111 F CB 1.200 40.070 39.000 -0.216 0.000 1.268 111 F HN -0.305 nan 8.300 nan 0.000 0.475 112 A N 2.060 124.929 122.820 0.081 0.000 2.310 112 A HA 0.577 4.992 4.320 0.159 0.000 0.299 112 A C -2.042 175.549 177.584 0.011 0.000 1.147 112 A CA -1.511 50.538 52.037 0.020 0.000 0.818 112 A CB 0.571 19.573 19.000 0.004 0.000 1.096 112 A HN 0.591 nan 8.150 nan 0.000 0.495 113 P HA -0.173 nan 4.420 nan 0.000 0.215 113 P C 1.667 178.954 177.300 -0.021 0.000 1.157 113 P CA 2.170 65.261 63.100 -0.014 0.000 0.874 113 P CB 0.170 31.876 31.700 0.010 0.000 0.790 114 G N -1.450 107.345 108.800 -0.009 0.000 2.448 114 G HA2 -0.184 3.871 3.960 0.159 0.000 0.219 114 G HA3 -0.184 3.871 3.960 0.159 0.000 0.219 114 G C 1.073 175.962 174.900 -0.018 0.000 1.127 114 G CA 1.620 46.715 45.100 -0.008 0.000 0.766 114 G HN 0.423 nan 8.290 nan 0.000 0.552 115 T N -3.493 111.049 114.554 -0.019 0.000 3.170 115 T HA 0.587 5.033 4.350 0.159 0.000 0.288 115 T C 2.033 176.700 174.700 -0.055 0.000 0.992 115 T CA 0.861 62.948 62.100 -0.021 0.000 0.909 115 T CB 0.746 69.620 68.868 0.010 0.000 1.133 115 T HN 0.224 nan 8.240 nan 0.000 0.530 116 A N 2.011 124.758 122.820 -0.122 0.000 2.032 116 A HA -0.126 4.289 4.320 0.159 0.000 0.221 116 A C 2.030 179.304 177.584 -0.517 0.000 1.165 116 A CA 1.315 53.149 52.037 -0.338 0.000 0.645 116 A CB -0.477 18.260 19.000 -0.437 0.000 0.807 116 A HN 0.643 nan 8.150 nan 0.000 0.453 117 Q N -1.109 118.509 119.800 -0.305 0.000 2.155 117 Q HA 0.125 4.560 4.340 0.159 0.000 0.220 117 Q C -0.380 175.534 176.000 -0.143 0.000 0.819 117 Q CA -0.338 55.308 55.803 -0.262 0.000 1.032 117 Q CB 0.343 28.968 28.738 -0.187 0.000 1.151 117 Q HN 0.490 nan 8.270 nan 0.000 0.487 118 N N 1.427 120.065 118.700 -0.104 0.000 2.589 118 N HA 0.016 4.852 4.740 0.159 0.000 0.232 118 N C 0.852 176.349 175.510 -0.023 0.000 1.015 118 N CA 0.204 53.226 53.050 -0.046 0.000 0.931 118 N CB 1.283 39.756 38.487 -0.024 0.000 1.150 118 N HN 0.146 nan 8.380 nan 0.000 0.512 119 T N -0.393 114.148 114.554 -0.021 0.000 2.929 119 T HA -0.084 4.362 4.350 0.159 0.000 0.271 119 T C 1.414 176.128 174.700 0.023 0.000 1.085 119 T CA 1.014 63.117 62.100 0.005 0.000 1.125 119 T CB -0.004 68.867 68.868 0.004 0.000 0.874 119 T HN 0.261 nan 8.240 nan 0.000 0.494 120 S N 0.916 116.625 115.700 0.016 0.000 2.562 120 S HA 0.467 5.033 4.470 0.159 0.000 0.221 120 S C 1.983 176.598 174.600 0.025 0.000 0.975 120 S CA 0.307 58.520 58.200 0.021 0.000 0.918 120 S CB -0.118 63.092 63.200 0.016 0.000 0.772 120 S HN 0.768 nan 8.310 nan 0.000 0.531 121 A N 1.351 124.187 122.820 0.027 0.000 2.348 121 A HA 0.334 4.750 4.320 0.159 0.000 0.224 121 A C 0.387 177.996 177.584 0.042 0.000 1.227 121 A CA -0.295 51.759 52.037 0.029 0.000 0.885 121 A CB 0.225 19.238 19.000 0.022 0.000 0.933 121 A HN 0.295 nan 8.150 nan 0.000 0.506 122 N N -0.225 118.510 118.700 0.058 0.000 2.321 122 N HA 0.419 5.255 4.740 0.159 0.000 0.290 122 N C -1.259 174.281 175.510 0.050 0.000 1.212 122 N CA -0.355 52.735 53.050 0.066 0.000 0.767 122 N CB 1.332 39.920 38.487 0.168 0.000 1.494 122 N HN 0.205 nan 8.380 nan 0.000 0.479 123 Q N 1.110 120.922 119.800 0.021 0.000 2.891 123 Q HA 0.483 4.918 4.340 0.159 0.000 0.242 123 Q C -1.628 174.370 176.000 -0.003 0.000 0.959 123 Q CA -0.348 55.469 55.803 0.025 0.000 0.707 123 Q CB 1.953 30.710 28.738 0.032 0.000 1.283 123 Q HN 0.321 nan 8.270 nan 0.000 0.480 124 V N 2.830 122.747 119.914 0.005 0.000 3.023 124 V HA 0.556 4.771 4.120 0.159 0.000 0.294 124 V C -1.904 174.198 176.094 0.015 0.000 1.324 124 V CA -0.486 61.799 62.300 -0.024 0.000 0.979 124 V CB 2.222 33.948 31.823 -0.162 0.000 1.093 124 V HN 0.592 nan 8.190 nan 0.000 0.434 125 I N 5.584 126.154 120.570 -0.000 0.000 2.436 125 I HA 0.874 5.139 4.170 0.159 0.000 0.289 125 I C -0.012 176.103 176.117 -0.004 0.000 1.010 125 I CA -0.469 60.844 61.300 0.021 0.000 1.098 125 I CB 1.858 39.874 38.000 0.027 0.000 1.266 125 I HN 0.873 nan 8.210 nan 0.000 0.434 126 A N 5.641 128.480 122.820 0.031 0.000 2.539 126 A HA 0.830 5.246 4.320 0.159 0.000 0.296 126 A C -1.401 176.228 177.584 0.075 0.000 1.073 126 A CA -0.521 51.530 52.037 0.024 0.000 0.700 126 A CB 2.045 21.042 19.000 -0.005 0.000 1.296 126 A HN 0.353 nan 8.150 nan 0.000 0.405 127 V N 2.502 122.498 119.914 0.137 0.000 2.350 127 V HA 0.404 4.619 4.120 0.159 0.000 0.285 127 V C -0.097 176.004 176.094 0.011 0.000 1.014 127 V CA -0.345 62.020 62.300 0.108 0.000 0.831 127 V CB 1.014 33.021 31.823 0.307 0.000 1.000 127 V HN 1.001 nan 8.190 nan 0.000 0.433 128 E N 4.179 124.278 120.200 -0.169 0.000 2.214 128 E HA 0.669 5.114 4.350 0.159 0.000 0.274 128 E C -1.588 174.662 176.600 -0.583 0.000 0.977 128 E CA -0.733 55.562 56.400 -0.176 0.000 0.827 128 E CB 1.777 31.452 29.700 -0.041 0.000 1.130 128 E HN 0.400 nan 8.360 nan 0.000 0.394 129 F N 1.594 121.455 119.950 -0.149 0.000 2.434 129 F HA 0.231 4.848 4.527 0.149 0.000 0.367 129 F C -0.399 175.377 175.800 -0.040 0.000 1.093 129 F CA -0.944 56.854 58.000 -0.337 0.000 1.085 129 F CB 1.302 40.035 39.000 -0.445 0.000 1.322 129 F HN 0.438 nan 8.300 nan 0.000 0.452 130 D N 1.728 122.124 120.400 -0.007 0.000 2.329 130 D HA 0.164 4.900 4.640 0.159 0.000 0.232 130 D C 0.980 177.420 176.300 0.233 0.000 1.088 130 D CA 0.010 54.033 54.000 0.037 0.000 0.835 130 D CB 1.512 42.117 40.800 -0.327 0.000 1.078 130 D HN 0.570 nan 8.370 nan 0.000 0.495 131 T N 0.801 115.600 114.554 0.409 0.000 3.040 131 T HA 0.183 4.629 4.350 0.159 0.000 0.250 131 T C 0.430 175.422 174.700 0.486 0.000 1.058 131 T CA -0.328 62.037 62.100 0.441 0.000 0.988 131 T CB -0.095 69.006 68.868 0.389 0.000 0.993 131 T HN 0.196 nan 8.240 nan 0.000 0.519 132 F N 3.218 123.340 119.950 0.285 0.000 2.449 132 F HA 0.521 5.143 4.527 0.159 0.000 0.342 132 F C -0.732 175.180 175.800 0.187 0.000 1.127 132 F CA -2.062 56.019 58.000 0.135 0.000 0.975 132 F CB 1.480 40.521 39.000 0.069 0.000 1.146 132 F HN 0.210 nan 8.300 nan 0.000 0.444 133 Y N 3.494 123.499 120.300 -0.491 0.000 2.738 133 Y HA 0.660 5.304 4.550 0.157 0.000 0.249 133 Y C 0.153 175.746 175.900 -0.512 0.000 1.153 133 Y CA -1.136 56.753 58.100 -0.352 0.000 1.165 133 Y CB -1.008 37.366 38.460 -0.143 0.000 1.235 133 Y HN 0.568 nan 8.280 nan 0.000 0.559 134 A N 1.922 124.091 122.820 -1.085 0.000 2.553 134 A HA 0.019 4.434 4.320 0.159 0.000 0.258 134 A C 1.138 178.495 177.584 -0.378 0.000 1.069 134 A CA 0.005 51.626 52.037 -0.692 0.000 0.767 134 A CB 0.372 19.003 19.000 -0.616 0.000 0.997 134 A HN 0.550 nan 8.150 nan 0.000 0.512 135 Q N 1.626 121.267 119.800 -0.266 0.000 2.508 135 Q HA -0.156 4.279 4.340 0.159 0.000 0.214 135 Q C 1.118 177.007 176.000 -0.185 0.000 0.979 135 Q CA 1.589 57.264 55.803 -0.212 0.000 0.911 135 Q CB -0.039 28.614 28.738 -0.142 0.000 0.969 135 Q HN 1.010 nan 8.270 nan 0.000 0.504 136 D N -1.186 119.119 120.400 -0.157 0.000 2.271 136 D HA -0.055 4.680 4.640 0.159 0.000 0.206 136 D C 1.537 177.778 176.300 -0.098 0.000 0.967 136 D CA 1.177 55.115 54.000 -0.103 0.000 0.867 136 D CB 0.108 40.870 40.800 -0.063 0.000 0.960 136 D HN 0.181 nan 8.370 nan 0.000 0.509 137 S N -0.157 115.472 115.700 -0.118 0.000 2.691 137 S HA 0.078 4.643 4.470 0.159 0.000 0.241 137 S C 1.008 175.409 174.600 -0.331 0.000 1.077 137 S CA -0.414 57.733 58.200 -0.088 0.000 0.900 137 S CB -0.513 62.728 63.200 0.069 0.000 0.805 137 S HN 0.074 nan 8.310 nan 0.000 0.529 138 N N 3.010 121.413 118.700 -0.496 0.000 3.322 138 N HA 0.150 4.985 4.740 0.159 0.000 0.290 138 N C 0.603 175.394 175.510 -1.197 0.000 1.297 138 N CA 0.461 52.780 53.050 -1.219 0.000 1.167 138 N CB 0.751 38.858 38.487 -0.634 0.000 1.434 138 N HN 0.641 nan 8.380 nan 0.000 0.526 139 T N -2.200 111.788 114.554 -0.945 0.000 2.929 139 T HA -0.148 4.298 4.350 0.159 0.000 0.271 139 T C 1.525 176.027 174.700 -0.330 0.000 1.085 139 T CA 0.667 62.498 62.100 -0.448 0.000 1.125 139 T CB -0.376 68.387 68.868 -0.175 0.000 0.874 139 T HN 0.667 nan 8.240 nan 0.000 0.494 140 W N 1.275 122.550 121.300 -0.042 0.000 2.770 140 W HA 0.426 5.183 4.660 0.162 0.000 0.256 140 W C -0.320 176.143 176.519 -0.094 0.000 1.291 140 W CA -0.768 56.536 57.345 -0.069 0.000 1.396 140 W CB -0.342 29.071 29.460 -0.079 0.000 1.114 140 W HN -0.066 nan 8.180 nan 0.000 0.637 141 D N 2.985 123.162 120.400 -0.371 0.000 2.313 141 D HA 0.162 4.897 4.640 0.159 0.000 0.247 141 D C -1.827 174.276 176.300 -0.329 0.000 1.094 141 D CA -1.673 52.185 54.000 -0.238 0.000 0.925 141 D CB 0.817 41.534 40.800 -0.138 0.000 1.188 141 D HN -0.115 nan 8.370 nan 0.000 0.430 142 P HA 0.075 nan 4.420 nan 0.000 0.274 142 P C -0.235 176.636 177.300 -0.716 0.000 1.246 142 P CA -0.456 62.233 63.100 -0.684 0.000 0.795 142 P CB 0.692 31.784 31.700 -1.015 0.000 1.006 143 N N 1.104 119.429 118.700 -0.626 0.000 3.303 143 N HA 0.148 4.984 4.740 0.159 0.000 0.304 143 N C -1.208 174.043 175.510 -0.431 0.000 1.302 143 N CA -0.206 52.673 53.050 -0.284 0.000 1.213 143 N CB -1.227 37.229 38.487 -0.051 0.000 1.481 143 N HN 0.309 nan 8.380 nan 0.000 0.546 144 Y N -2.698 117.136 120.300 -0.777 0.000 2.786 144 Y HA 0.396 5.041 4.550 0.158 0.000 0.365 144 Y C -3.200 172.235 175.900 -0.775 0.000 1.171 144 Y CA -2.308 55.127 58.100 -1.109 0.000 1.214 144 Y CB -0.121 38.113 38.460 -0.377 0.000 1.411 144 Y HN -0.063 nan 8.280 nan 0.000 0.485 145 P HA 0.168 nan 4.420 nan 0.000 0.268 145 P C -0.865 176.725 177.300 0.484 0.000 1.205 145 P CA 0.981 64.186 63.100 0.174 0.000 0.771 145 P CB 0.760 32.534 31.700 0.124 0.000 0.858 146 H N 0.574 119.914 119.070 0.451 0.000 3.014 146 H HA 0.495 5.147 4.556 0.160 0.000 0.337 146 H C -1.205 174.222 175.328 0.164 0.000 1.320 146 H CA -1.073 55.200 56.048 0.375 0.000 1.128 146 H CB 0.547 30.474 29.762 0.274 0.000 1.862 146 H HN 0.215 nan 8.280 nan 0.000 0.536 147 I N 1.060 121.656 120.570 0.043 0.000 2.359 147 I HA 0.535 4.800 4.170 0.159 0.000 0.294 147 I C 0.478 176.539 176.117 -0.093 0.000 0.987 147 I CA -0.359 60.724 61.300 -0.362 0.000 1.225 147 I CB 1.816 39.534 38.000 -0.470 0.000 1.366 147 I HN 0.768 nan 8.210 nan 0.000 0.466 148 G N 6.379 115.090 108.800 -0.148 0.000 2.563 148 G HA2 0.727 4.783 3.960 0.159 0.000 0.302 148 G HA3 0.727 4.783 3.960 0.159 0.000 0.302 148 G C -1.110 173.749 174.900 -0.070 0.000 1.301 148 G CA -0.526 44.568 45.100 -0.009 0.000 0.965 148 G HN 0.446 nan 8.290 nan 0.000 0.480 149 I N 1.591 122.125 120.570 -0.060 0.000 2.339 149 I HA 0.258 4.523 4.170 0.159 0.000 0.290 149 I C -1.011 175.047 176.117 -0.097 0.000 0.994 149 I CA -0.729 60.532 61.300 -0.066 0.000 1.191 149 I CB 1.808 39.754 38.000 -0.090 0.000 1.343 149 I HN 0.222 nan 8.210 nan 0.000 0.458 150 D N 6.546 126.927 120.400 -0.032 0.000 2.308 150 D HA 0.385 5.120 4.640 0.159 0.000 0.242 150 D C -0.590 175.723 176.300 0.022 0.000 1.059 150 D CA -0.163 53.833 54.000 -0.008 0.000 0.830 150 D CB 2.603 43.453 40.800 0.083 0.000 1.161 150 D HN 0.033 nan 8.370 nan 0.000 0.494 151 V N 3.985 123.895 119.914 -0.007 0.000 2.357 151 V HA 0.198 4.413 4.120 0.159 0.000 0.281 151 V C 0.179 176.310 176.094 0.061 0.000 1.015 151 V CA -0.834 61.489 62.300 0.038 0.000 0.827 151 V CB 0.717 32.562 31.823 0.036 0.000 1.018 151 V HN 0.542 nan 8.190 nan 0.000 0.432 152 N N 1.691 120.472 118.700 0.135 0.000 2.753 152 N HA -0.183 4.653 4.740 0.159 0.000 0.251 152 N C 0.061 175.653 175.510 0.136 0.000 1.097 152 N CA 1.633 54.791 53.050 0.180 0.000 0.786 152 N CB -0.698 37.843 38.487 0.090 0.000 1.137 152 N HN 0.790 nan 8.380 nan 0.000 0.566 153 S N -0.980 114.700 115.700 -0.032 0.000 2.537 153 S HA 0.493 5.059 4.470 0.159 0.000 0.271 153 S C 0.421 174.502 174.600 -0.866 0.000 1.148 153 S CA -0.708 57.174 58.200 -0.529 0.000 0.868 153 S CB 1.114 64.137 63.200 -0.295 0.000 1.115 153 S HN 0.033 nan 8.310 nan 0.000 0.461 154 I N 3.088 122.810 120.570 -1.413 0.000 3.001 154 I HA 0.238 4.503 4.170 0.159 0.000 0.268 154 I C 1.204 176.962 176.117 -0.598 0.000 1.267 154 I CA 0.818 61.473 61.300 -1.075 0.000 1.472 154 I CB -0.270 36.940 38.000 -1.316 0.000 1.089 154 I HN 0.620 nan 8.210 nan 0.000 0.468 155 R N 1.122 121.344 120.500 -0.462 0.000 2.419 155 R HA 0.218 4.654 4.340 0.159 0.000 0.305 155 R C -0.104 176.126 176.300 -0.117 0.000 1.242 155 R CA -0.121 55.885 56.100 -0.157 0.000 1.105 155 R CB 0.061 30.302 30.300 -0.098 0.000 1.116 155 R HN 0.219 nan 8.270 nan 0.000 0.523 156 S N 2.194 117.860 115.700 -0.057 0.000 2.573 156 S HA -0.091 4.474 4.470 0.159 0.000 0.297 156 S C 1.741 176.275 174.600 -0.110 0.000 1.280 156 S CA -0.117 58.041 58.200 -0.072 0.000 1.061 156 S CB 1.098 64.289 63.200 -0.015 0.000 0.812 156 S HN 0.609 nan 8.310 nan 0.000 0.500 157 V N -0.032 119.764 119.914 -0.197 0.000 2.970 157 V HA 0.275 4.491 4.120 0.159 0.000 0.260 157 V C 0.561 176.531 176.094 -0.207 0.000 1.100 157 V CA 1.139 63.288 62.300 -0.252 0.000 1.122 157 V CB -0.833 30.655 31.823 -0.558 0.000 0.721 157 V HN 0.737 nan 8.190 nan 0.000 0.483 158 K N 0.229 120.527 120.400 -0.170 0.000 2.583 158 K HA 0.533 4.949 4.320 0.159 0.000 0.260 158 K C -0.968 175.622 176.600 -0.016 0.000 0.931 158 K CA 0.230 56.477 56.287 -0.067 0.000 0.849 158 K CB 2.169 34.636 32.500 -0.055 0.000 1.347 158 K HN 0.440 nan 8.250 nan 0.000 0.425 159 T N -0.940 113.635 114.554 0.034 0.000 2.896 159 T HA 0.763 5.208 4.350 0.159 0.000 0.297 159 T C -0.714 174.073 174.700 0.145 0.000 1.108 159 T CA -0.723 61.432 62.100 0.091 0.000 1.004 159 T CB 1.506 70.404 68.868 0.050 0.000 1.159 159 T HN 0.454 nan 8.240 nan 0.000 0.499 160 V N -1.228 118.805 119.914 0.198 0.000 2.925 160 V HA 0.714 4.929 4.120 0.159 0.000 0.311 160 V C -0.208 176.053 176.094 0.278 0.000 1.104 160 V CA -1.397 61.025 62.300 0.202 0.000 0.954 160 V CB 1.720 33.649 31.823 0.176 0.000 1.022 160 V HN 1.249 nan 8.190 nan 0.000 0.427 161 K N 1.786 122.284 120.400 0.163 0.000 2.436 161 K HA 0.276 4.691 4.320 0.159 0.000 0.275 161 K C -1.214 175.584 176.600 0.330 0.000 0.999 161 K CA -0.097 56.245 56.287 0.091 0.000 0.980 161 K CB 0.627 32.979 32.500 -0.247 0.000 0.919 161 K HN 0.852 nan 8.250 nan 0.000 0.484 162 W N 3.498 124.841 121.300 0.072 0.000 3.033 162 W HA 0.333 5.091 4.660 0.163 0.000 0.336 162 W C -1.663 174.876 176.519 0.034 0.000 1.173 162 W CA -0.777 56.513 57.345 -0.092 0.000 1.185 162 W CB 1.389 30.738 29.460 -0.184 0.000 1.425 162 W HN 0.518 nan 8.180 nan 0.000 0.536 163 D N 4.064 124.146 120.400 -0.530 0.000 2.256 163 D HA 0.215 4.950 4.640 0.159 0.000 0.240 163 D C -0.603 175.119 176.300 -0.963 0.000 1.062 163 D CA -0.681 53.046 54.000 -0.456 0.000 0.832 163 D CB 1.946 42.718 40.800 -0.047 0.000 1.135 163 D HN 0.303 nan 8.370 nan 0.000 0.484 164 R N 2.459 122.493 120.500 -0.775 0.000 2.265 164 R HA 0.293 4.728 4.340 0.159 0.000 0.314 164 R C -0.475 175.633 176.300 -0.321 0.000 1.053 164 R CA -0.370 55.331 56.100 -0.665 0.000 0.931 164 R CB 0.676 30.756 30.300 -0.366 0.000 1.024 164 R HN 0.347 nan 8.270 nan 0.000 0.457 165 R N 3.371 123.739 120.500 -0.220 0.000 2.435 165 R HA 0.107 4.543 4.340 0.159 0.000 0.308 165 R C -1.239 175.011 176.300 -0.084 0.000 0.975 165 R CA -0.806 55.155 56.100 -0.231 0.000 0.867 165 R CB 1.479 31.465 30.300 -0.523 0.000 1.171 165 R HN 0.673 nan 8.270 nan 0.000 0.470 166 D N 1.113 121.476 120.400 -0.062 0.000 2.487 166 D HA 0.100 4.836 4.640 0.159 0.000 0.243 166 D C 1.246 177.544 176.300 -0.003 0.000 1.154 166 D CA 2.006 55.997 54.000 -0.014 0.000 0.876 166 D CB 0.593 41.382 40.800 -0.019 0.000 1.161 166 D HN 0.743 nan 8.370 nan 0.000 0.478 167 G N 2.827 111.645 108.800 0.031 0.000 2.189 167 G HA2 -0.324 3.732 3.960 0.159 0.000 0.267 167 G HA3 -0.324 3.732 3.960 0.159 0.000 0.267 167 G C 0.196 175.121 174.900 0.040 0.000 0.975 167 G CA 0.222 45.344 45.100 0.037 0.000 0.644 167 G HN 0.583 nan 8.290 nan 0.000 0.537 168 Q N 0.514 120.341 119.800 0.045 0.000 2.271 168 Q HA 0.564 5.000 4.340 0.159 0.000 0.258 168 Q C -0.172 175.910 176.000 0.138 0.000 0.936 168 Q CA -0.373 55.470 55.803 0.067 0.000 0.909 168 Q CB 1.559 30.290 28.738 -0.013 0.000 1.253 168 Q HN 0.242 nan 8.270 nan 0.000 0.440 169 S N 2.016 117.775 115.700 0.098 0.000 2.548 169 S HA 0.249 4.814 4.470 0.159 0.000 0.277 169 S C -0.549 174.034 174.600 -0.029 0.000 1.315 169 S CA -0.485 57.720 58.200 0.009 0.000 1.050 169 S CB 0.366 63.572 63.200 0.010 0.000 0.918 169 S HN 0.369 nan 8.310 nan 0.000 0.497 170 L N 4.326 125.332 121.223 -0.362 0.000 2.313 170 L HA 0.460 4.896 4.340 0.159 0.000 0.283 170 L C -0.481 176.102 176.870 -0.479 0.000 1.013 170 L CA -0.203 54.302 54.840 -0.559 0.000 0.816 170 L CB 1.004 42.515 42.059 -0.913 0.000 1.236 170 L HN 0.494 nan 8.230 nan 0.000 0.419 171 N N 3.948 122.466 118.700 -0.303 0.000 2.426 171 N HA 0.504 5.340 4.740 0.159 0.000 0.275 171 N C -1.334 174.003 175.510 -0.290 0.000 1.019 171 N CA -0.235 52.673 53.050 -0.237 0.000 0.941 171 N CB 2.130 40.546 38.487 -0.118 0.000 1.123 171 N HN 0.359 nan 8.380 nan 0.000 0.486 172 V N 2.776 122.422 119.914 -0.447 0.000 2.735 172 V HA 0.475 4.690 4.120 0.159 0.000 0.310 172 V C -0.541 175.283 176.094 -0.450 0.000 1.061 172 V CA -0.875 61.125 62.300 -0.499 0.000 0.913 172 V CB 2.171 33.486 31.823 -0.846 0.000 1.005 172 V HN 0.421 nan 8.190 nan 0.000 0.428 173 L N 5.129 126.233 121.223 -0.199 0.000 2.376 173 L HA 0.760 5.196 4.340 0.159 0.000 0.275 173 L C -0.856 176.019 176.870 0.009 0.000 0.987 173 L CA -0.116 54.672 54.840 -0.087 0.000 0.828 173 L CB 1.833 43.867 42.059 -0.042 0.000 1.249 173 L HN 0.457 nan 8.230 nan 0.000 0.409 174 V N 3.827 123.791 119.914 0.083 0.000 2.417 174 V HA 0.767 4.982 4.120 0.159 0.000 0.291 174 V C 0.055 176.260 176.094 0.184 0.000 1.024 174 V CA -0.162 62.256 62.300 0.197 0.000 0.861 174 V CB 1.783 33.809 31.823 0.338 0.000 0.985 174 V HN 0.894 nan 8.190 nan 0.000 0.436 175 T N 1.696 116.311 114.554 0.102 0.000 2.906 175 T HA 0.787 5.233 4.350 0.159 0.000 0.295 175 T C -1.212 173.402 174.700 -0.143 0.000 1.061 175 T CA -0.632 61.439 62.100 -0.048 0.000 1.000 175 T CB 2.157 70.982 68.868 -0.072 0.000 1.103 175 T HN 0.383 nan 8.240 nan 0.000 0.486 176 F N 2.549 122.114 119.950 -0.641 0.000 2.539 176 F HA 0.590 5.216 4.527 0.164 0.000 0.318 176 F C -0.922 174.631 175.800 -0.412 0.000 1.135 176 F CA -1.115 56.516 58.000 -0.616 0.000 0.915 176 F CB 1.812 40.138 39.000 -1.124 0.000 1.176 176 F HN 0.726 nan 8.300 nan 0.000 0.440 177 N N 8.146 126.255 118.700 -0.984 0.000 2.476 177 N HA 0.334 5.169 4.740 0.159 0.000 0.257 177 N C -2.132 172.792 175.510 -0.977 0.000 0.970 177 N CA -2.308 50.315 53.050 -0.711 0.000 0.938 177 N CB 2.309 40.546 38.487 -0.417 0.000 1.144 177 N HN 0.350 nan 8.380 nan 0.000 0.500 178 P HA -0.061 nan 4.420 nan 0.000 0.222 178 P C 0.849 178.005 177.300 -0.241 0.000 1.147 178 P CA 0.818 63.683 63.100 -0.392 0.000 0.790 178 P CB 0.572 32.231 31.700 -0.068 0.000 0.780 179 S N 0.023 115.588 115.700 -0.225 0.000 2.371 179 S HA -0.075 4.490 4.470 0.159 0.000 0.224 179 S C 1.976 176.487 174.600 -0.150 0.000 1.029 179 S CA 2.097 60.212 58.200 -0.142 0.000 0.978 179 S CB -1.014 62.116 63.200 -0.117 0.000 0.833 179 S HN 0.448 nan 8.310 nan 0.000 0.466 180 T N -1.540 112.889 114.554 -0.208 0.000 3.022 180 T HA 0.288 4.733 4.350 0.159 0.000 0.250 180 T C 0.614 175.197 174.700 -0.194 0.000 1.060 180 T CA -0.184 61.812 62.100 -0.174 0.000 1.013 180 T CB -0.113 68.657 68.868 -0.163 0.000 0.982 180 T HN 0.298 nan 8.240 nan 0.000 0.508 181 R N 0.474 120.785 120.500 -0.315 0.000 3.875 181 R HA -0.114 4.322 4.340 0.159 0.000 0.321 181 R C -1.214 174.999 176.300 -0.144 0.000 1.196 181 R CA 0.466 56.417 56.100 -0.247 0.000 0.868 181 R CB -2.456 27.833 30.300 -0.018 0.000 1.333 181 R HN 0.424 nan 8.270 nan 0.000 0.522 182 N N 0.886 119.422 118.700 -0.274 0.000 2.444 182 N HA 0.296 5.131 4.740 0.159 0.000 0.271 182 N C -0.760 174.743 175.510 -0.013 0.000 1.069 182 N CA -0.419 52.569 53.050 -0.102 0.000 0.965 182 N CB 1.070 39.491 38.487 -0.110 0.000 1.092 182 N HN 0.090 nan 8.380 nan 0.000 0.476 183 L N 2.848 124.196 121.223 0.207 0.000 2.262 183 L HA 0.446 4.881 4.340 0.159 0.000 0.288 183 L C -0.957 176.023 176.870 0.184 0.000 1.035 183 L CA -0.325 54.694 54.840 0.299 0.000 0.820 183 L CB 0.386 42.681 42.059 0.393 0.000 1.204 183 L HN 0.453 nan 8.230 nan 0.000 0.424 184 D N 4.244 124.715 120.400 0.118 0.000 2.185 184 D HA 0.521 5.257 4.640 0.159 0.000 0.247 184 D C -0.889 175.481 176.300 0.117 0.000 1.027 184 D CA -0.144 53.913 54.000 0.094 0.000 0.861 184 D CB 2.655 43.477 40.800 0.037 0.000 1.202 184 D HN 0.255 nan 8.370 nan 0.000 0.453 185 V N 1.726 121.708 119.914 0.114 0.000 2.531 185 V HA 0.413 4.628 4.120 0.159 0.000 0.301 185 V C -0.239 175.913 176.094 0.097 0.000 1.034 185 V CA -0.757 61.616 62.300 0.121 0.000 0.865 185 V CB 2.188 34.089 31.823 0.130 0.000 0.995 185 V HN 0.290 nan 8.190 nan 0.000 0.424 186 V N 3.585 123.546 119.914 0.078 0.000 2.525 186 V HA 0.884 5.099 4.120 0.159 0.000 0.299 186 V C -0.002 176.126 176.094 0.057 0.000 1.034 186 V CA -0.420 61.922 62.300 0.069 0.000 0.863 186 V CB 1.781 33.624 31.823 0.034 0.000 0.999 186 V HN 1.027 nan 8.190 nan 0.000 0.423 187 A N 3.458 126.346 122.820 0.115 0.000 2.386 187 A HA 1.003 5.418 4.320 0.159 0.000 0.311 187 A C -0.166 177.492 177.584 0.124 0.000 1.068 187 A CA -0.419 51.667 52.037 0.082 0.000 0.743 187 A CB 1.952 21.032 19.000 0.134 0.000 1.258 187 A HN 0.992 nan 8.150 nan 0.000 0.429 188 T N -0.964 113.585 114.554 -0.009 0.000 2.916 188 T HA 0.695 5.141 4.350 0.159 0.000 0.305 188 T C -0.846 173.814 174.700 -0.066 0.000 1.119 188 T CA -0.458 61.651 62.100 0.015 0.000 1.008 188 T CB 0.817 69.695 68.868 0.016 0.000 1.129 188 T HN 0.446 nan 8.240 nan 0.000 0.480 189 Y N 0.785 121.170 120.300 0.141 0.000 2.432 189 Y HA 0.404 5.050 4.550 0.160 0.000 0.322 189 Y C 2.264 178.190 175.900 0.043 0.000 1.246 189 Y CA -0.425 57.731 58.100 0.093 0.000 1.268 189 Y CB 1.712 40.247 38.460 0.125 0.000 1.276 189 Y HN 0.912 nan 8.280 nan 0.000 0.499 190 S N -0.931 114.904 115.700 0.225 0.000 2.500 190 S HA -0.187 4.379 4.470 0.159 0.000 0.239 190 S C 0.868 175.519 174.600 0.086 0.000 0.989 190 S CA 1.447 59.715 58.200 0.114 0.000 0.951 190 S CB -0.400 62.851 63.200 0.084 0.000 0.759 190 S HN 0.811 nan 8.310 nan 0.000 0.523 191 D N -0.096 120.365 120.400 0.102 0.000 2.328 191 D HA 0.265 5.000 4.640 0.159 0.000 0.221 191 D C 1.392 177.725 176.300 0.055 0.000 1.072 191 D CA 0.546 54.581 54.000 0.059 0.000 0.850 191 D CB -0.444 40.377 40.800 0.036 0.000 0.922 191 D HN 0.565 nan 8.370 nan 0.000 0.516 192 G N -0.235 108.609 108.800 0.073 0.000 2.194 192 G HA2 -0.258 3.797 3.960 0.159 0.000 0.236 192 G HA3 -0.258 3.797 3.960 0.159 0.000 0.236 192 G C 0.428 175.348 174.900 0.034 0.000 0.987 192 G CA 0.150 45.276 45.100 0.043 0.000 0.635 192 G HN 0.419 nan 8.290 nan 0.000 0.520 193 T N 1.752 116.350 114.554 0.074 0.000 2.867 193 T HA 0.407 4.852 4.350 0.159 0.000 0.297 193 T C 0.459 175.121 174.700 -0.064 0.000 0.989 193 T CA 0.592 62.700 62.100 0.013 0.000 1.159 193 T CB 1.094 70.047 68.868 0.142 0.000 0.928 193 T HN 0.564 nan 8.240 nan 0.000 0.538 194 R N 2.285 122.635 120.500 -0.250 0.000 2.740 194 R HA 0.519 4.955 4.340 0.159 0.000 0.282 194 R C -1.638 174.395 176.300 -0.445 0.000 0.969 194 R CA -0.747 55.225 56.100 -0.213 0.000 0.918 194 R CB 1.148 31.398 30.300 -0.084 0.000 1.175 194 R HN 0.603 nan 8.270 nan 0.000 0.464 195 Y N 0.958 121.316 120.300 0.098 0.000 2.442 195 Y HA 0.400 5.047 4.550 0.162 0.000 0.344 195 Y C -0.484 175.458 175.900 0.071 0.000 0.976 195 Y CA -0.807 57.361 58.100 0.112 0.000 1.040 195 Y CB 2.464 41.028 38.460 0.174 0.000 1.228 195 Y HN 0.455 nan 8.280 nan 0.000 0.451 196 E N 1.758 122.075 120.200 0.194 0.000 2.314 196 E HA 0.717 5.162 4.350 0.159 0.000 0.272 196 E C -1.719 174.952 176.600 0.119 0.000 0.884 196 E CA -1.068 55.408 56.400 0.127 0.000 0.753 196 E CB 3.484 33.231 29.700 0.078 0.000 1.213 196 E HN 0.350 nan 8.360 nan 0.000 0.432 197 V N 1.263 121.239 119.914 0.104 0.000 2.969 197 V HA 0.650 4.865 4.120 0.159 0.000 0.304 197 V C -1.653 174.507 176.094 0.109 0.000 1.192 197 V CA -0.252 62.108 62.300 0.101 0.000 0.962 197 V CB 2.240 34.117 31.823 0.090 0.000 1.045 197 V HN 0.663 nan 8.190 nan 0.000 0.428 198 S N 4.998 120.772 115.700 0.124 0.000 2.569 198 S HA 0.860 5.426 4.470 0.159 0.000 0.280 198 S C -1.870 172.866 174.600 0.228 0.000 1.111 198 S CA -0.400 57.886 58.200 0.144 0.000 0.887 198 S CB 1.854 65.107 63.200 0.088 0.000 1.095 198 S HN 1.177 nan 8.310 nan 0.000 0.476 199 Y N 1.413 121.754 120.300 0.069 0.000 2.519 199 Y HA 0.447 5.093 4.550 0.160 0.000 0.336 199 Y C -0.989 174.961 175.900 0.084 0.000 1.089 199 Y CA -0.542 57.600 58.100 0.070 0.000 1.025 199 Y CB 1.501 40.007 38.460 0.077 0.000 1.318 199 Y HN 0.757 nan 8.280 nan 0.000 0.452 200 E N 4.929 124.821 120.200 -0.513 0.000 2.167 200 E HA 0.545 4.990 4.350 0.159 0.000 0.284 200 E C -1.915 174.422 176.600 -0.438 0.000 1.016 200 E CA -0.509 55.687 56.400 -0.341 0.000 0.817 200 E CB 1.498 31.031 29.700 -0.277 0.000 1.080 200 E HN 0.509 nan 8.360 nan 0.000 0.397 201 V N 4.520 124.410 119.914 -0.040 0.000 2.851 201 V HA 0.193 4.408 4.120 0.159 0.000 0.307 201 V C -1.574 174.598 176.094 0.129 0.000 1.129 201 V CA -0.882 61.451 62.300 0.054 0.000 0.932 201 V CB 2.130 34.089 31.823 0.227 0.000 1.024 201 V HN 0.762 nan 8.190 nan 0.000 0.426 202 D N 4.583 125.008 120.400 0.042 0.000 2.411 202 D HA 0.188 4.923 4.640 0.159 0.000 0.225 202 D C 1.214 177.467 176.300 -0.079 0.000 1.156 202 D CA 0.324 54.329 54.000 0.008 0.000 0.874 202 D CB 1.755 42.523 40.800 -0.055 0.000 1.034 202 D HN 0.616 nan 8.370 nan 0.000 0.502 203 V N 3.094 122.927 119.914 -0.134 0.000 2.720 203 V HA -0.193 4.022 4.120 0.159 0.000 0.256 203 V C 1.999 177.906 176.094 -0.312 0.000 1.082 203 V CA 1.084 63.254 62.300 -0.218 0.000 1.101 203 V CB -0.644 30.986 31.823 -0.323 0.000 0.693 203 V HN 0.390 nan 8.190 nan 0.000 0.479 204 R N 1.959 122.122 120.500 -0.561 0.000 2.152 204 R HA -0.054 4.381 4.340 0.159 0.000 0.232 204 R C 2.363 178.319 176.300 -0.573 0.000 1.117 204 R CA 1.545 56.964 56.100 -1.135 0.000 0.981 204 R CB -0.476 29.042 30.300 -1.302 0.000 0.870 204 R HN 0.801 nan 8.270 nan 0.000 0.451 205 S N -0.986 114.544 115.700 -0.284 0.000 2.575 205 S HA 0.101 4.666 4.470 0.159 0.000 0.215 205 S C 1.488 176.066 174.600 -0.037 0.000 0.966 205 S CA -0.167 57.959 58.200 -0.123 0.000 0.911 205 S CB 0.647 63.796 63.200 -0.086 0.000 0.780 205 S HN 0.018 nan 8.310 nan 0.000 0.514 206 V N 0.278 120.173 119.914 -0.031 0.000 3.219 206 V HA 0.449 4.665 4.120 0.159 0.000 0.240 206 V C 0.366 176.500 176.094 0.067 0.000 1.222 206 V CA 0.285 62.599 62.300 0.023 0.000 1.181 206 V CB 0.015 31.849 31.823 0.019 0.000 0.941 206 V HN 0.381 nan 8.190 nan 0.000 0.471 207 L N 1.712 122.998 121.223 0.104 0.000 2.323 207 L HA 0.535 4.970 4.340 0.159 0.000 0.265 207 L C -2.497 174.616 176.870 0.404 0.000 1.012 207 L CA -1.915 53.039 54.840 0.189 0.000 0.820 207 L CB 2.433 44.580 42.059 0.146 0.000 1.334 207 L HN 0.012 nan 8.230 nan 0.000 0.427 208 P HA 0.094 nan 4.420 nan 0.000 0.274 208 P C -0.214 177.171 177.300 0.141 0.000 1.256 208 P CA -0.262 62.994 63.100 0.260 0.000 0.795 208 P CB 0.886 32.668 31.700 0.138 0.000 1.038 209 E N -0.309 119.691 120.200 -0.333 0.000 2.110 209 E HA -0.145 4.301 4.350 0.159 0.000 0.193 209 E C -0.087 176.311 176.600 -0.337 0.000 0.988 209 E CA 1.459 57.378 56.400 -0.802 0.000 0.804 209 E CB -0.113 29.127 29.700 -0.767 0.000 0.745 209 E HN 0.478 nan 8.360 nan 0.000 0.458 210 W N 0.647 121.883 121.300 -0.107 0.000 2.529 210 W HA 0.392 5.142 4.660 0.151 0.000 0.321 210 W C -0.237 176.265 176.519 -0.028 0.000 1.047 210 W CA -0.750 56.564 57.345 -0.051 0.000 1.216 210 W CB 1.291 30.676 29.460 -0.125 0.000 1.357 210 W HN -0.241 nan 8.180 nan 0.000 0.489 211 V N 0.204 120.234 119.914 0.192 0.000 3.156 211 V HA 0.717 4.932 4.120 0.159 0.000 0.310 211 V C -0.757 175.356 176.094 0.032 0.000 1.234 211 V CA -1.862 60.482 62.300 0.075 0.000 1.065 211 V CB 2.181 34.010 31.823 0.008 0.000 1.088 211 V HN 0.566 nan 8.190 nan 0.000 0.451 212 R N -0.060 120.397 120.500 -0.072 0.000 2.803 212 R HA 0.876 5.311 4.340 0.159 0.000 0.276 212 R C -1.200 174.918 176.300 -0.303 0.000 0.978 212 R CA -0.592 55.434 56.100 -0.123 0.000 0.939 212 R CB 2.325 32.555 30.300 -0.117 0.000 1.179 212 R HN 1.011 nan 8.270 nan 0.000 0.472 213 V N -1.169 118.565 119.914 -0.300 0.000 2.864 213 V HA 1.028 5.244 4.120 0.159 0.000 0.314 213 V C -0.007 175.837 176.094 -0.417 0.000 1.073 213 V CA -0.335 61.675 62.300 -0.484 0.000 0.956 213 V CB 1.638 33.252 31.823 -0.349 0.000 1.023 213 V HN 0.950 nan 8.190 nan 0.000 0.435 214 G N 1.617 109.878 108.800 -0.898 0.000 2.435 214 G HA2 0.640 4.695 3.960 0.159 0.000 0.296 214 G HA3 0.640 4.695 3.960 0.159 0.000 0.296 214 G C -2.087 172.221 174.900 -0.986 0.000 1.240 214 G CA -0.641 44.017 45.100 -0.737 0.000 0.872 214 G HN 0.718 nan 8.290 nan 0.000 0.480 215 F N -0.154 119.637 119.950 -0.264 0.000 2.588 215 F HA 0.848 5.432 4.527 0.095 0.000 0.314 215 F C 0.407 176.253 175.800 0.078 0.000 1.069 215 F CA -0.758 57.187 58.000 -0.092 0.000 0.931 215 F CB 2.652 41.441 39.000 -0.351 0.000 1.260 215 F HN 0.538 nan 8.300 nan 0.000 0.465 216 S N 0.879 116.650 115.700 0.118 0.000 2.564 216 S HA 0.948 5.514 4.470 0.159 0.000 0.274 216 S C -1.464 173.043 174.600 -0.155 0.000 1.124 216 S CA -0.260 57.876 58.200 -0.106 0.000 0.869 216 S CB 1.573 64.514 63.200 -0.431 0.000 1.105 216 S HN 1.108 nan 8.310 nan 0.000 0.472 217 A N 1.558 124.247 122.820 -0.218 0.000 2.612 217 A HA 0.993 5.408 4.320 0.159 0.000 0.293 217 A C -0.983 176.396 177.584 -0.343 0.000 1.075 217 A CA -0.158 51.647 52.037 -0.386 0.000 0.680 217 A CB 1.138 19.801 19.000 -0.563 0.000 1.279 217 A HN 1.791 nan 8.150 nan 0.000 0.411 218 A N -0.041 122.545 122.820 -0.391 0.000 2.610 218 A HA 0.891 5.306 4.320 0.159 0.000 0.291 218 A C -0.743 176.815 177.584 -0.044 0.000 1.086 218 A CA -0.227 51.710 52.037 -0.166 0.000 0.677 218 A CB 1.302 20.247 19.000 -0.092 0.000 1.278 218 A HN 1.572 nan 8.150 nan 0.000 0.414 219 S N -0.585 115.140 115.700 0.041 0.000 2.575 219 S HA 0.672 5.237 4.470 0.159 0.000 0.278 219 S C 0.530 175.153 174.600 0.038 0.000 1.139 219 S CA 0.002 58.263 58.200 0.102 0.000 0.954 219 S CB 1.731 65.053 63.200 0.204 0.000 1.054 219 S HN 1.453 nan 8.310 nan 0.000 0.483 220 G N 1.193 109.985 108.800 -0.013 0.000 3.223 220 G HA2 0.229 4.284 3.960 0.159 0.000 0.198 220 G HA3 0.229 4.284 3.960 0.159 0.000 0.198 220 G C 0.648 175.539 174.900 -0.015 0.000 1.980 220 G CA -0.093 44.989 45.100 -0.031 0.000 0.828 220 G HN 0.633 nan 8.290 nan 0.000 0.680 221 E N 0.086 120.244 120.200 -0.069 0.000 2.107 221 E HA -0.006 4.439 4.350 0.159 0.000 0.191 221 E C 0.672 177.289 176.600 0.029 0.000 0.982 221 E CA 0.650 57.038 56.400 -0.018 0.000 0.809 221 E CB 0.116 29.786 29.700 -0.050 0.000 0.756 221 E HN 0.205 nan 8.360 nan 0.000 0.459 222 Q N -0.325 119.389 119.800 -0.143 0.000 2.205 222 Q HA 0.322 4.757 4.340 0.159 0.000 0.249 222 Q C -0.905 175.069 176.000 -0.044 0.000 0.948 222 Q CA -0.368 55.310 55.803 -0.207 0.000 0.895 222 Q CB 0.961 29.483 28.738 -0.360 0.000 1.249 222 Q HN 0.068 nan 8.270 nan 0.000 0.458 223 Y N -2.099 118.174 120.300 -0.044 0.000 2.644 223 Y HA 0.749 5.392 4.550 0.156 0.000 0.338 223 Y C -1.000 174.898 175.900 -0.004 0.000 1.119 223 Y CA -1.291 56.808 58.100 -0.002 0.000 1.060 223 Y CB 1.365 39.826 38.460 0.001 0.000 1.294 223 Y HN 0.599 nan 8.280 nan 0.000 0.472 224 Q N -0.764 119.127 119.800 0.152 0.000 2.721 224 Q HA 0.469 4.904 4.340 0.159 0.000 0.282 224 Q C -1.621 174.318 176.000 -0.101 0.000 0.932 224 Q CA -0.986 54.809 55.803 -0.013 0.000 0.816 224 Q CB 1.792 30.452 28.738 -0.131 0.000 1.506 224 Q HN 0.896 nan 8.270 nan 0.000 0.399 225 T N -0.933 113.571 114.554 -0.083 0.000 2.904 225 T HA 0.470 4.915 4.350 0.159 0.000 0.290 225 T C -0.616 173.960 174.700 -0.207 0.000 1.018 225 T CA -0.219 61.856 62.100 -0.041 0.000 1.075 225 T CB 0.363 69.246 68.868 0.025 0.000 0.986 225 T HN 0.618 nan 8.240 nan 0.000 0.523 226 H N 0.262 119.376 119.070 0.072 0.000 2.791 226 H HA 0.406 5.066 4.556 0.172 0.000 0.272 226 H C -0.496 174.850 175.328 0.030 0.000 1.188 226 H CA -0.567 55.517 56.048 0.059 0.000 1.436 226 H CB 0.808 30.572 29.762 0.004 0.000 1.467 226 H HN 0.657 nan 8.280 nan 0.000 0.500 227 T N 3.754 118.401 114.554 0.156 0.000 2.753 227 T HA 0.185 4.630 4.350 0.159 0.000 0.297 227 T C -0.076 174.686 174.700 0.104 0.000 0.981 227 T CA -0.645 61.517 62.100 0.103 0.000 0.956 227 T CB 0.580 69.512 68.868 0.107 0.000 0.936 227 T HN 0.211 nan 8.240 nan 0.000 0.463 228 L N 4.033 125.233 121.223 -0.038 0.000 2.278 228 L HA 0.357 4.792 4.340 0.159 0.000 0.287 228 L C 0.998 177.912 176.870 0.072 0.000 1.072 228 L CA 0.336 55.113 54.840 -0.106 0.000 0.819 228 L CB 0.379 42.138 42.059 -0.500 0.000 1.176 228 L HN 0.625 nan 8.230 nan 0.000 0.435 229 E N 1.868 122.198 120.200 0.217 0.000 2.216 229 E HA 0.120 4.565 4.350 0.159 0.000 0.192 229 E C -0.116 176.727 176.600 0.405 0.000 0.973 229 E CA 0.650 57.227 56.400 0.296 0.000 0.851 229 E CB 0.328 30.144 29.700 0.194 0.000 0.804 229 E HN 0.737 nan 8.360 nan 0.000 0.477 230 S N -0.867 115.086 115.700 0.422 0.000 2.588 230 S HA 0.540 5.105 4.470 0.159 0.000 0.269 230 S C -2.075 172.856 174.600 0.551 0.000 1.157 230 S CA -1.069 57.346 58.200 0.358 0.000 0.824 230 S CB 1.801 65.134 63.200 0.220 0.000 1.126 230 S HN 0.218 nan 8.310 nan 0.000 0.464 231 W N 1.833 123.305 121.300 0.286 0.000 3.953 231 W HA 0.630 5.401 4.660 0.186 0.000 0.286 231 W C -1.672 175.094 176.519 0.413 0.000 1.256 231 W CA -0.138 57.464 57.345 0.429 0.000 1.244 231 W CB 1.246 31.035 29.460 0.548 0.000 1.262 231 W HN 1.324 nan 8.180 nan 0.000 0.522 232 S N 4.772 120.659 115.700 0.312 0.000 2.536 232 S HA 0.885 5.451 4.470 0.159 0.000 0.287 232 S C -1.624 172.839 174.600 -0.229 0.000 1.101 232 S CA -0.616 57.535 58.200 -0.081 0.000 0.950 232 S CB 2.529 65.720 63.200 -0.015 0.000 1.056 232 S HN 0.727 nan 8.310 nan 0.000 0.481 233 F N 1.136 120.573 119.950 -0.856 0.000 2.591 233 F HA 0.733 5.369 4.527 0.182 0.000 0.309 233 F C -0.781 174.619 175.800 -0.665 0.000 1.098 233 F CA 0.000 57.539 58.000 -0.769 0.000 0.937 233 F CB 2.248 40.531 39.000 -1.195 0.000 1.250 233 F HN 0.867 nan 8.300 nan 0.000 0.447 234 T N 3.231 117.180 114.554 -1.008 0.000 2.956 234 T HA 0.697 5.143 4.350 0.159 0.000 0.312 234 T C -1.721 172.582 174.700 -0.661 0.000 1.151 234 T CA -0.275 61.461 62.100 -0.607 0.000 1.024 234 T CB 1.113 69.786 68.868 -0.325 0.000 1.140 234 T HN 0.999 nan 8.240 nan 0.000 0.473 235 S N 2.336 117.871 115.700 -0.275 0.000 2.536 235 S HA 0.823 5.388 4.470 0.159 0.000 0.271 235 S C -1.120 173.483 174.600 0.004 0.000 1.134 235 S CA -0.718 57.443 58.200 -0.065 0.000 0.897 235 S CB 2.021 65.301 63.200 0.134 0.000 1.094 235 S HN 0.740 nan 8.310 nan 0.000 0.473 236 T N 2.902 117.463 114.554 0.012 0.000 3.032 236 T HA 0.412 4.857 4.350 0.159 0.000 0.312 236 T C -0.589 174.093 174.700 -0.030 0.000 1.078 236 T CA -0.665 61.425 62.100 -0.016 0.000 1.028 236 T CB 0.973 69.816 68.868 -0.041 0.000 1.091 236 T HN 0.682 nan 8.240 nan 0.000 0.457 237 L N 3.723 124.901 121.223 -0.075 0.000 2.410 237 L HA 0.479 4.914 4.340 0.159 0.000 0.273 237 L C -0.416 176.345 176.870 -0.181 0.000 1.144 237 L CA -0.260 54.504 54.840 -0.128 0.000 0.863 237 L CB 0.265 42.203 42.059 -0.203 0.000 1.140 237 L HN 0.398 nan 8.230 nan 0.000 0.463 238 L N 2.814 123.943 121.223 -0.157 0.000 2.333 238 L HA 0.449 4.884 4.340 0.159 0.000 0.263 238 L C -0.915 175.856 176.870 -0.165 0.000 1.014 238 L CA -1.028 53.694 54.840 -0.196 0.000 0.820 238 L CB 1.841 43.848 42.059 -0.088 0.000 1.352 238 L HN 0.274 nan 8.230 nan 0.000 0.421 239 Y N 0.233 120.529 120.300 -0.006 0.000 2.442 239 Y HA 0.196 4.843 4.550 0.161 0.000 0.330 239 Y C 0.572 176.468 175.900 -0.008 0.000 1.129 239 Y CA -0.114 57.984 58.100 -0.002 0.000 1.365 239 Y CB 0.652 39.110 38.460 -0.004 0.000 1.233 239 Y HN 0.349 nan 8.280 nan 0.000 0.529 240 T N 3.400 118.051 114.554 0.161 0.000 2.770 240 T HA 0.837 5.283 4.350 0.159 0.000 0.283 240 T C -0.414 174.322 174.700 0.060 0.000 0.988 240 T CA -0.466 61.681 62.100 0.077 0.000 0.957 240 T CB 0.850 69.749 68.868 0.051 0.000 0.930 240 T HN 0.837 nan 8.240 nan 0.000 0.443 241 A N 0.000 122.838 122.820 0.030 0.000 2.254 241 A HA 0.000 4.415 4.320 0.159 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 19.095 19.000 0.159 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486