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 2gnm_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 FXAQDSNTWD 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 0.000 176.343 176.300 0.071 0.000 2.045 2 D CA 0.000 54.053 54.000 0.088 0.000 0.868 2 D CB 0.000 40.834 40.800 0.057 0.000 0.688 3 S N 0.401 116.154 115.700 0.087 0.000 2.542 3 S HA 0.825 5.389 4.470 0.157 0.000 0.293 3 S C -1.056 173.610 174.600 0.109 0.000 1.089 3 S CA -0.770 57.476 58.200 0.077 0.000 0.961 3 S CB 2.918 66.143 63.200 0.042 0.000 1.062 3 S HN 0.147 nan 8.310 nan 0.000 0.483 4 L N 1.378 122.670 121.223 0.115 0.000 2.505 4 L HA 0.842 5.277 4.340 0.157 0.000 0.259 4 L C -1.158 175.765 176.870 0.090 0.000 0.952 4 L CA 0.226 55.160 54.840 0.158 0.000 0.840 4 L CB 2.090 44.310 42.059 0.268 0.000 1.358 4 L HN 1.215 nan 8.230 nan 0.000 0.409 5 S N 2.687 118.416 115.700 0.048 0.000 2.537 5 S HA 0.924 5.488 4.470 0.157 0.000 0.270 5 S C -1.152 173.385 174.600 -0.104 0.000 1.142 5 S CA -0.592 57.527 58.200 -0.135 0.000 0.870 5 S CB 1.554 64.668 63.200 -0.143 0.000 1.112 5 S HN 1.072 nan 8.310 nan 0.000 0.466 6 F N -1.312 118.494 119.950 -0.239 0.000 2.668 6 F HA 0.955 5.575 4.527 0.154 0.000 0.309 6 F C -0.342 175.229 175.800 -0.381 0.000 1.117 6 F CA -0.676 57.092 58.000 -0.387 0.000 0.951 6 F CB 1.191 39.784 39.000 -0.678 0.000 1.323 6 F HN 0.956 nan 8.300 nan 0.000 0.451 7 G N 0.993 109.681 108.800 -0.186 0.000 2.719 7 G HA2 0.614 4.669 3.960 0.157 0.000 0.298 7 G HA3 0.614 4.669 3.960 0.157 0.000 0.298 7 G C -2.347 172.394 174.900 -0.266 0.000 1.433 7 G CA -0.689 44.316 45.100 -0.159 0.000 1.034 7 G HN 0.518 nan 8.290 nan 0.000 0.517 8 F N 2.875 122.776 119.950 -0.082 0.000 2.363 8 F HA 0.351 4.988 4.527 0.184 0.000 0.366 8 F C -1.670 173.969 175.800 -0.267 0.000 1.083 8 F CA -2.137 55.700 58.000 -0.272 0.000 1.176 8 F CB 2.665 41.262 39.000 -0.672 0.000 1.432 8 F HN 0.300 nan 8.300 nan 0.000 0.482 9 P HA -0.066 nan 4.420 nan 0.000 0.220 9 P C 0.296 177.592 177.300 -0.007 0.000 1.148 9 P CA 1.307 64.409 63.100 0.005 0.000 0.803 9 P CB 0.245 31.947 31.700 0.002 0.000 0.782 10 T N -5.317 109.198 114.554 -0.066 0.000 2.762 10 T HA 0.533 4.977 4.350 0.157 0.000 0.301 10 T C -1.300 173.327 174.700 -0.123 0.000 1.299 10 T CA -0.722 61.367 62.100 -0.017 0.000 1.005 10 T CB 0.827 69.742 68.868 0.079 0.000 1.377 10 T HN -0.304 nan 8.240 nan 0.000 0.504 11 F N 1.408 121.483 119.950 0.208 0.000 2.453 11 F HA 0.479 5.115 4.527 0.182 0.000 0.358 11 F C -2.560 173.348 175.800 0.180 0.000 1.129 11 F CA -2.081 56.052 58.000 0.222 0.000 1.200 11 F CB 1.199 40.287 39.000 0.147 0.000 1.431 11 F HN 0.300 nan 8.300 nan 0.000 0.503 12 P HA 0.022 nan 4.420 nan 0.000 0.270 12 P C 0.854 178.289 177.300 0.226 0.000 1.223 12 P CA 0.178 63.407 63.100 0.215 0.000 0.785 12 P CB 0.810 32.609 31.700 0.165 0.000 0.923 13 S N -0.685 115.108 115.700 0.155 0.000 2.447 13 S HA -0.146 4.419 4.470 0.157 0.000 0.233 13 S C 0.800 175.477 174.600 0.129 0.000 1.006 13 S CA 0.869 59.143 58.200 0.123 0.000 0.957 13 S CB -0.794 62.446 63.200 0.066 0.000 0.773 13 S HN 0.473 nan 8.310 nan 0.000 0.507 14 D N 2.310 122.791 120.400 0.136 0.000 2.470 14 D HA 0.208 4.942 4.640 0.157 0.000 0.226 14 D C -0.379 176.027 176.300 0.176 0.000 1.196 14 D CA -0.069 54.006 54.000 0.126 0.000 0.979 14 D CB 0.066 40.923 40.800 0.096 0.000 1.059 14 D HN 0.174 nan 8.370 nan 0.000 0.515 15 Q N 2.293 122.221 119.800 0.213 0.000 2.306 15 Q HA 0.372 4.806 4.340 0.157 0.000 0.265 15 Q C 0.363 176.482 176.000 0.199 0.000 1.022 15 Q CA -0.661 55.304 55.803 0.270 0.000 0.853 15 Q CB 2.126 31.103 28.738 0.398 0.000 1.327 15 Q HN 0.290 nan 8.270 nan 0.000 0.449 16 K N 0.535 121.028 120.400 0.155 0.000 2.511 16 K HA 0.212 4.627 4.320 0.157 0.000 0.209 16 K C 0.217 176.818 176.600 0.003 0.000 1.301 16 K CA 0.135 56.468 56.287 0.076 0.000 0.967 16 K CB 0.856 33.384 32.500 0.046 0.000 1.109 16 K HN 0.392 nan 8.250 nan 0.000 0.561 17 N N 0.971 119.667 118.700 -0.006 0.000 2.238 17 N HA 0.176 5.011 4.740 0.157 0.000 0.222 17 N C -0.235 175.102 175.510 -0.288 0.000 1.133 17 N CA 0.091 53.005 53.050 -0.226 0.000 0.854 17 N CB 1.115 39.394 38.487 -0.347 0.000 1.041 17 N HN 0.069 nan 8.380 nan 0.000 0.510 18 L N 1.101 122.237 121.223 -0.144 0.000 2.329 18 L HA 0.546 4.980 4.340 0.157 0.000 0.279 18 L C -0.078 176.553 176.870 -0.398 0.000 1.014 18 L CA -0.670 53.984 54.840 -0.310 0.000 0.814 18 L CB 2.170 43.937 42.059 -0.487 0.000 1.257 18 L HN -0.185 nan 8.230 nan 0.000 0.424 19 I N 2.855 123.198 120.570 -0.379 0.000 2.307 19 I HA 0.257 4.522 4.170 0.157 0.000 0.289 19 I C -0.724 175.208 176.117 -0.310 0.000 1.021 19 I CA -0.227 60.930 61.300 -0.238 0.000 1.224 19 I CB 0.713 38.627 38.000 -0.144 0.000 1.376 19 I HN 0.320 nan 8.210 nan 0.000 0.470 20 F N 5.087 125.022 119.950 -0.026 0.000 2.404 20 F HA 0.421 5.058 4.527 0.183 0.000 0.345 20 F C 0.483 176.267 175.800 -0.027 0.000 1.110 20 F CA -0.302 57.681 58.000 -0.029 0.000 1.130 20 F CB 0.969 39.949 39.000 -0.033 0.000 1.129 20 F HN 0.387 nan 8.300 nan 0.000 0.500 21 Q N 1.600 121.480 119.800 0.133 0.000 2.394 21 Q HA 0.610 5.045 4.340 0.157 0.000 0.273 21 Q C 0.479 176.509 176.000 0.049 0.000 1.089 21 Q CA -0.551 55.291 55.803 0.065 0.000 0.812 21 Q CB 2.487 31.238 28.738 0.022 0.000 1.353 21 Q HN 0.899 nan 8.270 nan 0.000 0.438 22 G N 2.247 111.061 108.800 0.022 0.000 2.556 22 G HA2 -0.307 3.747 3.960 0.157 0.000 0.283 22 G HA3 -0.307 3.747 3.960 0.157 0.000 0.283 22 G C -0.060 174.846 174.900 0.009 0.000 1.177 22 G CA 0.335 45.438 45.100 0.004 0.000 0.978 22 G HN 0.753 nan 8.290 nan 0.000 0.554 23 D N 1.955 122.356 120.400 0.002 0.000 2.339 23 D HA 0.411 5.146 4.640 0.157 0.000 0.217 23 D C 1.465 177.767 176.300 0.003 0.000 1.050 23 D CA 0.843 54.841 54.000 -0.005 0.000 0.856 23 D CB -0.105 40.691 40.800 -0.008 0.000 0.922 23 D HN 0.861 nan 8.370 nan 0.000 0.518 24 A N 1.513 124.358 122.820 0.041 0.000 2.511 24 A HA 0.275 4.689 4.320 0.157 0.000 0.242 24 A C 0.510 178.116 177.584 0.037 0.000 1.069 24 A CA 0.285 52.374 52.037 0.087 0.000 0.763 24 A CB 0.127 19.233 19.000 0.178 0.000 1.001 24 A HN 0.252 nan 8.150 nan 0.000 0.498 25 Q N 1.194 120.976 119.800 -0.030 0.000 2.633 25 Q HA 0.569 5.003 4.340 0.157 0.000 0.289 25 Q C -1.574 174.354 176.000 -0.121 0.000 0.940 25 Q CA -1.052 54.602 55.803 -0.249 0.000 0.785 25 Q CB 0.781 29.379 28.738 -0.233 0.000 1.467 25 Q HN 0.422 nan 8.270 nan 0.000 0.401 26 I N 1.543 122.014 120.570 -0.165 0.000 2.395 26 I HA 0.436 4.700 4.170 0.157 0.000 0.289 26 I C -0.642 175.465 176.117 -0.017 0.000 1.023 26 I CA -0.374 60.913 61.300 -0.023 0.000 1.350 26 I CB 0.953 38.986 38.000 0.055 0.000 1.409 26 I HN 0.579 nan 8.210 nan 0.000 0.507 27 K N 4.463 124.875 120.400 0.021 0.000 2.565 27 K HA 0.341 4.756 4.320 0.157 0.000 0.251 27 K C -0.225 176.408 176.600 0.054 0.000 0.956 27 K CA -0.950 55.352 56.287 0.025 0.000 0.809 27 K CB 1.733 34.239 32.500 0.010 0.000 1.267 27 K HN 0.723 nan 8.250 nan 0.000 0.438 28 N N 2.910 121.645 118.700 0.058 0.000 2.740 28 N HA -0.206 4.628 4.740 0.157 0.000 0.248 28 N C -0.388 175.183 175.510 0.101 0.000 1.062 28 N CA 1.021 54.113 53.050 0.070 0.000 0.704 28 N CB -1.080 37.444 38.487 0.060 0.000 0.968 28 N HN 0.912 nan 8.380 nan 0.000 0.547 29 N N -3.139 115.637 118.700 0.127 0.000 2.782 29 N HA -0.217 4.617 4.740 0.157 0.000 0.251 29 N C -0.043 175.622 175.510 0.258 0.000 1.101 29 N CA 1.490 54.650 53.050 0.183 0.000 0.764 29 N CB -1.171 37.404 38.487 0.147 0.000 1.122 29 N HN 0.780 nan 8.380 nan 0.000 0.561 30 A N -0.818 122.129 122.820 0.212 0.000 2.566 30 A HA 0.734 5.149 4.320 0.157 0.000 0.292 30 A C -0.285 177.319 177.584 0.035 0.000 1.112 30 A CA -0.486 51.674 52.037 0.205 0.000 0.707 30 A CB 1.848 20.937 19.000 0.148 0.000 1.302 30 A HN -0.025 nan 8.150 nan 0.000 0.409 31 V N 2.249 122.059 119.914 -0.172 0.000 2.383 31 V HA 0.307 4.521 4.120 0.157 0.000 0.275 31 V C -0.533 175.497 176.094 -0.105 0.000 1.036 31 V CA -0.429 61.725 62.300 -0.243 0.000 0.889 31 V CB 1.236 32.724 31.823 -0.559 0.000 0.985 31 V HN 0.766 nan 8.190 nan 0.000 0.459 32 Q N 4.927 124.705 119.800 -0.037 0.000 2.421 32 Q HA 0.393 4.828 4.340 0.157 0.000 0.242 32 Q C 0.807 176.813 176.000 0.010 0.000 1.024 32 Q CA -0.184 55.622 55.803 0.005 0.000 0.891 32 Q CB 1.566 30.313 28.738 0.014 0.000 1.222 32 Q HN 0.691 nan 8.270 nan 0.000 0.483 33 L N 0.824 122.055 121.223 0.012 0.000 2.046 33 L HA -0.112 4.322 4.340 0.157 0.000 0.208 33 L C 1.209 178.091 176.870 0.021 0.000 1.077 33 L CA 1.269 56.110 54.840 0.003 0.000 0.747 33 L CB -0.282 41.757 42.059 -0.033 0.000 0.896 33 L HN 0.474 nan 8.230 nan 0.000 0.432 34 T N -2.383 112.216 114.554 0.076 0.000 2.902 34 T HA 0.260 4.704 4.350 0.157 0.000 0.283 34 T C -0.207 174.534 174.700 0.068 0.000 1.009 34 T CA -0.910 61.240 62.100 0.083 0.000 1.051 34 T CB 2.150 71.131 68.868 0.189 0.000 0.999 34 T HN -0.026 nan 8.240 nan 0.000 0.474 35 K N 1.505 121.927 120.400 0.036 0.000 2.485 35 K HA 0.243 4.657 4.320 0.157 0.000 0.277 35 K C -0.008 176.599 176.600 0.011 0.000 0.990 35 K CA -0.024 56.269 56.287 0.010 0.000 0.994 35 K CB 0.082 32.575 32.500 -0.011 0.000 0.906 35 K HN 0.934 nan 8.250 nan 0.000 0.488 36 T N 0.548 115.103 114.554 0.001 0.000 2.900 36 T HA 0.274 4.719 4.350 0.157 0.000 0.295 36 T C -0.515 174.175 174.700 -0.016 0.000 1.044 36 T CA -1.132 60.967 62.100 -0.000 0.000 0.995 36 T CB 1.411 70.288 68.868 0.016 0.000 1.072 36 T HN 0.650 nan 8.240 nan 0.000 0.473 37 D N 1.390 121.776 120.400 -0.023 0.000 2.380 37 D HA 0.414 5.149 4.640 0.157 0.000 0.254 37 D C 1.949 178.241 176.300 -0.013 0.000 1.288 37 D CA -0.019 53.966 54.000 -0.025 0.000 1.008 37 D CB -0.268 40.514 40.800 -0.030 0.000 1.099 37 D HN 0.679 nan 8.370 nan 0.000 0.537 38 S N -1.282 114.410 115.700 -0.013 0.000 2.419 38 S HA -0.169 4.395 4.470 0.157 0.000 0.235 38 S C 1.976 176.576 174.600 -0.001 0.000 1.019 38 S CA 1.801 59.996 58.200 -0.008 0.000 0.982 38 S CB -1.587 61.608 63.200 -0.008 0.000 0.789 38 S HN 0.733 nan 8.310 nan 0.000 0.490 39 N N 0.257 118.958 118.700 0.001 0.000 2.467 39 N HA 0.380 5.214 4.740 0.157 0.000 0.184 39 N C 1.608 177.126 175.510 0.013 0.000 1.106 39 N CA 0.919 53.974 53.050 0.007 0.000 0.892 39 N CB -0.587 37.905 38.487 0.009 0.000 0.969 39 N HN 1.470 nan 8.380 nan 0.000 0.454 40 G N -0.653 108.154 108.800 0.012 0.000 2.157 40 G HA2 -0.212 3.843 3.960 0.157 0.000 0.239 40 G HA3 -0.212 3.843 3.960 0.157 0.000 0.239 40 G C -0.219 174.698 174.900 0.028 0.000 0.982 40 G CA 0.117 45.228 45.100 0.019 0.000 0.650 40 G HN 0.727 nan 8.290 nan 0.000 0.527 41 N N 2.088 120.804 118.700 0.026 0.000 2.509 41 N HA 0.484 5.318 4.740 0.157 0.000 0.287 41 N C -2.356 173.177 175.510 0.039 0.000 1.121 41 N CA -1.417 51.660 53.050 0.045 0.000 0.977 41 N CB 1.729 40.245 38.487 0.047 0.000 1.167 41 N HN 0.135 nan 8.380 nan 0.000 0.476 42 P HA 0.027 nan 4.420 nan 0.000 0.272 42 P C -0.680 176.558 177.300 -0.103 0.000 1.223 42 P CA -0.173 62.986 63.100 0.098 0.000 0.784 42 P CB 1.082 32.934 31.700 0.254 0.000 0.923 43 V N -1.418 118.373 119.914 -0.206 0.000 3.074 43 V HA 0.889 5.103 4.120 0.157 0.000 0.314 43 V C -0.165 175.696 176.094 -0.388 0.000 1.117 43 V CA -1.333 60.681 62.300 -0.476 0.000 1.014 43 V CB 1.222 32.901 31.823 -0.239 0.000 1.057 43 V HN 0.723 nan 8.190 nan 0.000 0.438 44 A N 0.810 123.375 122.820 -0.424 0.000 2.272 44 A HA 0.690 5.105 4.320 0.157 0.000 0.275 44 A C 0.791 178.361 177.584 -0.024 0.000 1.096 44 A CA 0.217 52.204 52.037 -0.084 0.000 0.822 44 A CB 0.042 19.043 19.000 0.001 0.000 1.088 44 A HN 2.220 nan 8.150 nan 0.000 0.495 45 S N -0.825 114.896 115.700 0.036 0.000 3.572 45 S HA -0.106 4.459 4.470 0.157 0.000 0.394 45 S C -0.058 174.548 174.600 0.010 0.000 0.923 45 S CA 1.094 59.308 58.200 0.023 0.000 1.291 45 S CB -1.717 61.488 63.200 0.008 0.000 0.914 45 S HN 1.678 nan 8.310 nan 0.000 0.545 46 T N 0.268 114.836 114.554 0.023 0.000 2.933 46 T HA 0.679 5.124 4.350 0.157 0.000 0.305 46 T C -0.875 173.824 174.700 -0.001 0.000 1.092 46 T CA -0.449 61.656 62.100 0.009 0.000 1.008 46 T CB 1.660 70.538 68.868 0.017 0.000 1.102 46 T HN 0.329 nan 8.240 nan 0.000 0.469 47 V N 2.457 122.359 119.914 -0.020 0.000 2.888 47 V HA 0.953 5.167 4.120 0.157 0.000 0.309 47 V C 0.357 176.426 176.094 -0.042 0.000 1.114 47 V CA -0.469 61.803 62.300 -0.047 0.000 0.940 47 V CB 2.011 33.802 31.823 -0.052 0.000 1.021 47 V HN 1.265 nan 8.190 nan 0.000 0.426 48 G N 3.135 111.899 108.800 -0.059 0.000 2.720 48 G HA2 0.804 4.859 3.960 0.157 0.000 0.295 48 G HA3 0.804 4.859 3.960 0.157 0.000 0.295 48 G C -1.627 173.250 174.900 -0.039 0.000 1.437 48 G CA -0.810 44.273 45.100 -0.028 0.000 0.886 48 G HN 0.620 nan 8.290 nan 0.000 0.509 49 R N -0.272 120.227 120.500 -0.000 0.000 2.739 49 R HA 0.692 5.127 4.340 0.157 0.000 0.271 49 R C -0.969 175.345 176.300 0.023 0.000 1.010 49 R CA -0.952 55.161 56.100 0.022 0.000 0.897 49 R CB 2.453 32.766 30.300 0.022 0.000 1.236 49 R HN 0.765 nan 8.270 nan 0.000 0.466 50 I N -1.368 119.204 120.570 0.004 0.000 2.769 50 I HA 0.626 4.890 4.170 0.157 0.000 0.298 50 I C -1.292 174.772 176.117 -0.088 0.000 1.128 50 I CA -1.209 60.009 61.300 -0.138 0.000 1.031 50 I CB 2.160 39.993 38.000 -0.278 0.000 1.235 50 I HN 0.183 nan 8.210 nan 0.000 0.423 51 L N 4.161 125.311 121.223 -0.122 0.000 2.409 51 L HA 0.498 4.932 4.340 0.157 0.000 0.262 51 L C -0.841 176.035 176.870 0.008 0.000 0.992 51 L CA -0.430 54.365 54.840 -0.075 0.000 0.817 51 L CB 2.055 44.046 42.059 -0.113 0.000 1.350 51 L HN 0.664 nan 8.230 nan 0.000 0.411 52 F N 1.065 121.000 119.950 -0.024 0.000 2.399 52 F HA 0.148 4.757 4.527 0.138 0.000 0.342 52 F C 1.609 177.326 175.800 -0.138 0.000 1.106 52 F CA 0.238 58.161 58.000 -0.128 0.000 1.196 52 F CB 1.488 40.286 39.000 -0.336 0.000 1.163 52 F HN 0.695 nan 8.300 nan 0.000 0.547 53 S N 4.351 119.565 115.700 -0.809 0.000 2.356 53 S HA -0.020 4.544 4.470 0.157 0.000 0.223 53 S C 1.087 175.470 174.600 -0.360 0.000 1.032 53 S CA 0.447 58.336 58.200 -0.519 0.000 1.005 53 S CB -0.905 61.991 63.200 -0.507 0.000 0.867 53 S HN 0.852 nan 8.310 nan 0.000 0.449 54 A N 2.224 124.775 122.820 -0.449 0.000 2.488 54 A HA 0.327 4.742 4.320 0.157 0.000 0.249 54 A C 0.278 177.956 177.584 0.156 0.000 1.083 54 A CA -0.369 51.655 52.037 -0.022 0.000 0.768 54 A CB -0.052 19.077 19.000 0.216 0.000 1.017 54 A HN 0.633 nan 8.150 nan 0.000 0.496 55 Q N 0.807 120.699 119.800 0.154 0.000 2.327 55 Q HA 0.405 4.839 4.340 0.157 0.000 0.254 55 Q C -0.677 175.568 176.000 0.409 0.000 0.952 55 Q CA -0.320 55.633 55.803 0.250 0.000 0.884 55 Q CB 1.380 30.256 28.738 0.229 0.000 1.224 55 Q HN 0.528 nan 8.270 nan 0.000 0.422 56 V N 2.010 122.114 119.914 0.317 0.000 2.427 56 V HA 0.087 4.301 4.120 0.157 0.000 0.286 56 V C -0.265 175.878 176.094 0.081 0.000 1.034 56 V CA -0.481 61.965 62.300 0.243 0.000 0.893 56 V CB 1.104 33.028 31.823 0.169 0.000 0.982 56 V HN 0.736 nan 8.190 nan 0.000 0.452 57 H N 4.158 123.032 119.070 -0.326 0.000 2.969 57 H HA 0.165 4.814 4.556 0.156 0.000 0.269 57 H C 0.763 175.875 175.328 -0.359 0.000 1.223 57 H CA -0.679 54.827 56.048 -0.904 0.000 1.400 57 H CB 0.997 30.047 29.762 -1.187 0.000 1.500 57 H HN 0.628 nan 8.280 nan 0.000 0.486 58 L N 7.109 128.279 121.223 -0.089 0.000 2.072 58 L HA 0.016 4.450 4.340 0.157 0.000 0.205 58 L C 0.010 176.992 176.870 0.185 0.000 1.079 58 L CA 0.999 55.907 54.840 0.114 0.000 0.752 58 L CB 0.052 42.245 42.059 0.224 0.000 0.906 58 L HN 0.622 nan 8.230 nan 0.000 0.436 59 W N -1.353 119.834 121.300 -0.188 0.000 3.074 59 W HA 0.526 5.278 4.660 0.153 0.000 0.332 59 W C -1.202 175.148 176.519 -0.282 0.000 1.253 59 W CA -0.971 56.258 57.345 -0.194 0.000 1.180 59 W CB 0.703 30.132 29.460 -0.051 0.000 1.445 59 W HN -0.071 nan 8.180 nan 0.000 0.573 60 E N 1.097 121.241 120.200 -0.094 0.000 2.265 60 E HA 0.366 4.810 4.350 0.157 0.000 0.262 60 E C 0.902 177.538 176.600 0.060 0.000 0.889 60 E CA 0.147 56.439 56.400 -0.179 0.000 0.789 60 E CB 1.869 31.422 29.700 -0.244 0.000 1.221 60 E HN 0.595 nan 8.360 nan 0.000 0.414 61 K N 1.774 122.181 120.400 0.013 0.000 1.978 61 K HA -0.198 4.216 4.320 0.157 0.000 0.214 61 K C 1.938 178.609 176.600 0.119 0.000 1.049 61 K CA 2.423 58.814 56.287 0.173 0.000 0.939 61 K CB -1.445 31.125 32.500 0.117 0.000 0.721 61 K HN 0.650 nan 8.250 nan 0.000 0.441 62 S N 1.104 116.847 115.700 0.072 0.000 2.392 62 S HA -0.213 4.351 4.470 0.157 0.000 0.232 62 S C 2.161 176.797 174.600 0.059 0.000 1.041 62 S CA 2.240 60.478 58.200 0.063 0.000 1.026 62 S CB -0.709 62.525 63.200 0.057 0.000 0.845 62 S HN 1.002 nan 8.310 nan 0.000 0.465 63 S N -0.230 115.503 115.700 0.055 0.000 2.540 63 S HA 0.383 4.947 4.470 0.157 0.000 0.218 63 S C 0.769 175.400 174.600 0.051 0.000 0.977 63 S CA 0.491 58.717 58.200 0.044 0.000 0.918 63 S CB -0.086 63.130 63.200 0.027 0.000 0.806 63 S HN 0.993 nan 8.310 nan 0.000 0.496 64 S N 0.866 116.615 115.700 0.082 0.000 3.641 64 S HA -0.189 4.376 4.470 0.157 0.000 0.346 64 S C -0.005 174.641 174.600 0.076 0.000 1.074 64 S CA 0.358 58.613 58.200 0.092 0.000 1.026 64 S CB -1.472 61.764 63.200 0.060 0.000 0.908 64 S HN 0.794 nan 8.310 nan 0.000 0.479 65 R N -0.011 120.534 120.500 0.075 0.000 2.664 65 R HA 0.763 5.197 4.340 0.157 0.000 0.286 65 R C -0.592 175.765 176.300 0.094 0.000 0.967 65 R CA -0.737 55.391 56.100 0.047 0.000 0.933 65 R CB 1.898 32.194 30.300 -0.007 0.000 1.146 65 R HN 0.163 nan 8.270 nan 0.000 0.468 66 V N 1.207 121.177 119.914 0.094 0.000 2.789 66 V HA 0.499 4.713 4.120 0.157 0.000 0.311 66 V C -0.248 175.936 176.094 0.150 0.000 1.073 66 V CA -1.111 61.290 62.300 0.169 0.000 0.921 66 V CB 1.931 33.868 31.823 0.190 0.000 1.009 66 V HN 0.951 nan 8.190 nan 0.000 0.426 67 A N 2.859 125.806 122.820 0.213 0.000 2.388 67 A HA 0.459 4.873 4.320 0.157 0.000 0.257 67 A C 0.115 177.867 177.584 0.279 0.000 1.095 67 A CA -0.190 51.977 52.037 0.218 0.000 0.791 67 A CB -0.011 19.143 19.000 0.256 0.000 1.029 67 A HN 0.964 nan 8.150 nan 0.000 0.489 68 N N 1.200 119.980 118.700 0.133 0.000 2.425 68 N HA 0.592 5.427 4.740 0.157 0.000 0.268 68 N C -1.011 174.537 175.510 0.062 0.000 0.991 68 N CA -0.488 52.568 53.050 0.010 0.000 0.931 68 N CB 0.498 38.944 38.487 -0.069 0.000 1.130 68 N HN 0.547 nan 8.380 nan 0.000 0.493 69 F N 0.809 120.787 119.950 0.047 0.000 2.603 69 F HA 0.539 5.168 4.527 0.169 0.000 0.317 69 F C -1.226 174.487 175.800 -0.144 0.000 1.066 69 F CA -0.951 56.966 58.000 -0.138 0.000 0.941 69 F CB 1.397 40.328 39.000 -0.115 0.000 1.291 69 F HN 0.300 nan 8.300 nan 0.000 0.472 70 Q N 1.375 121.137 119.800 -0.062 0.000 2.305 70 Q HA 0.531 4.966 4.340 0.157 0.000 0.271 70 Q C -1.482 174.493 176.000 -0.041 0.000 1.046 70 Q CA -1.044 54.739 55.803 -0.033 0.000 0.798 70 Q CB 2.365 31.043 28.738 -0.101 0.000 1.286 70 Q HN 0.805 nan 8.270 nan 0.000 0.435 71 S N 2.224 118.025 115.700 0.168 0.000 2.659 71 S HA 0.289 4.854 4.470 0.157 0.000 0.312 71 S C -1.279 173.498 174.600 0.295 0.000 1.114 71 S CA -0.448 57.938 58.200 0.310 0.000 1.063 71 S CB 1.008 64.305 63.200 0.161 0.000 0.996 71 S HN 0.478 nan 8.310 nan 0.000 0.478 72 Q N 4.415 124.431 119.800 0.359 0.000 2.333 72 Q HA 0.619 5.054 4.340 0.157 0.000 0.267 72 Q C -1.452 174.834 176.000 0.476 0.000 1.012 72 Q CA -0.551 55.382 55.803 0.216 0.000 0.824 72 Q CB 1.205 30.009 28.738 0.109 0.000 1.290 72 Q HN 0.746 nan 8.270 nan 0.000 0.449 73 F N -0.610 119.485 119.950 0.241 0.000 2.713 73 F HA 0.733 5.378 4.527 0.197 0.000 0.311 73 F C -1.183 174.694 175.800 0.128 0.000 1.141 73 F CA -1.021 57.127 58.000 0.247 0.000 0.939 73 F CB 1.093 40.246 39.000 0.254 0.000 1.325 73 F HN 0.332 nan 8.300 nan 0.000 0.453 74 S N 1.191 117.082 115.700 0.319 0.000 2.541 74 S HA 0.912 5.476 4.470 0.157 0.000 0.280 74 S C -1.294 173.446 174.600 0.233 0.000 1.112 74 S CA -0.630 57.643 58.200 0.121 0.000 0.925 74 S CB 1.998 65.226 63.200 0.046 0.000 1.067 74 S HN 1.421 nan 8.310 nan 0.000 0.479 75 F N -0.742 119.244 119.950 0.060 0.000 2.662 75 F HA 0.912 5.543 4.527 0.174 0.000 0.312 75 F C -0.843 174.998 175.800 0.069 0.000 1.113 75 F CA -0.791 57.237 58.000 0.046 0.000 0.951 75 F CB 1.310 40.316 39.000 0.010 0.000 1.344 75 F HN 0.820 nan 8.300 nan 0.000 0.462 76 S N 1.499 117.356 115.700 0.262 0.000 2.549 76 S HA 0.862 5.426 4.470 0.157 0.000 0.280 76 S C -1.600 173.167 174.600 0.277 0.000 1.109 76 S CA -0.851 57.456 58.200 0.179 0.000 0.905 76 S CB 1.817 65.079 63.200 0.102 0.000 1.081 76 S HN 0.873 nan 8.310 nan 0.000 0.477 77 L N 1.571 122.931 121.223 0.230 0.000 2.362 77 L HA 0.716 5.150 4.340 0.157 0.000 0.271 77 L C -0.379 176.524 176.870 0.055 0.000 1.002 77 L CA -0.668 54.249 54.840 0.129 0.000 0.818 77 L CB 2.101 44.269 42.059 0.181 0.000 1.298 77 L HN 0.793 nan 8.230 nan 0.000 0.420 78 K N 1.532 121.935 120.400 0.005 0.000 2.501 78 K HA 0.697 5.111 4.320 0.157 0.000 0.252 78 K C -1.574 175.023 176.600 -0.005 0.000 0.934 78 K CA -0.325 55.966 56.287 0.007 0.000 0.797 78 K CB 2.322 34.836 32.500 0.023 0.000 1.270 78 K HN 0.558 nan 8.250 nan 0.000 0.431 79 S N 3.229 118.921 115.700 -0.013 0.000 2.548 79 S HA 0.394 4.958 4.470 0.157 0.000 0.278 79 S C -2.347 172.232 174.600 -0.035 0.000 1.150 79 S CA -1.043 57.142 58.200 -0.025 0.000 0.907 79 S CB 1.465 64.615 63.200 -0.083 0.000 1.108 79 S HN 0.624 nan 8.310 nan 0.000 0.459 80 P HA 0.146 nan 4.420 nan 0.000 0.231 80 P C 0.259 177.524 177.300 -0.059 0.000 1.168 80 P CA 0.199 63.288 63.100 -0.019 0.000 0.779 80 P CB 0.078 31.792 31.700 0.023 0.000 0.844 81 L N 0.595 121.742 121.223 -0.127 0.000 2.453 81 L HA 0.113 4.547 4.340 0.157 0.000 0.261 81 L C 2.049 178.855 176.870 -0.106 0.000 1.179 81 L CA -0.089 54.659 54.840 -0.153 0.000 0.813 81 L CB 0.391 42.276 42.059 -0.291 0.000 1.110 81 L HN -0.080 nan 8.230 nan 0.000 0.466 82 S N -0.497 115.152 115.700 -0.085 0.000 2.496 82 S HA -0.056 4.508 4.470 0.157 0.000 0.224 82 S C 0.598 175.160 174.600 -0.062 0.000 0.996 82 S CA 0.277 58.439 58.200 -0.063 0.000 0.927 82 S CB -0.561 62.611 63.200 -0.047 0.000 0.774 82 S HN 0.855 nan 8.310 nan 0.000 0.524 83 N N 0.617 119.269 118.700 -0.080 0.000 2.765 83 N HA 0.405 5.240 4.740 0.157 0.000 0.277 83 N C 0.166 175.630 175.510 -0.077 0.000 1.750 83 N CA -0.800 52.213 53.050 -0.062 0.000 0.827 83 N CB 0.813 39.272 38.487 -0.046 0.000 1.200 83 N HN 0.212 nan 8.380 nan 0.000 0.494 84 G N 0.394 109.147 108.800 -0.079 0.000 2.432 84 G HA2 0.461 4.515 3.960 0.157 0.000 0.239 84 G HA3 0.461 4.515 3.960 0.157 0.000 0.239 84 G C -0.313 174.593 174.900 0.009 0.000 1.291 84 G CA -0.114 44.941 45.100 -0.075 0.000 0.863 84 G HN 0.617 nan 8.290 nan 0.000 0.560 85 A N 1.365 124.217 122.820 0.054 0.000 2.593 85 A HA 0.711 5.126 4.320 0.157 0.000 0.290 85 A C 0.257 178.000 177.584 0.266 0.000 1.126 85 A CA -0.552 51.571 52.037 0.142 0.000 0.695 85 A CB 1.341 20.401 19.000 0.100 0.000 1.290 85 A HN 0.507 nan 8.150 nan 0.000 0.414 86 D N -0.538 120.044 120.400 0.303 0.000 2.422 86 D HA 0.392 5.127 4.640 0.157 0.000 0.218 86 D C 0.735 177.183 176.300 0.246 0.000 1.047 86 D CA 1.559 55.686 54.000 0.212 0.000 0.885 86 D CB 1.283 42.168 40.800 0.143 0.000 1.035 86 D HN 1.135 nan 8.370 nan 0.000 0.502 87 G N 0.858 109.855 108.800 0.327 0.000 2.361 87 G HA2 0.217 4.271 3.960 0.157 0.000 0.305 87 G HA3 0.217 4.271 3.960 0.157 0.000 0.305 87 G C -1.989 172.929 174.900 0.029 0.000 1.367 87 G CA -0.779 44.479 45.100 0.263 0.000 0.951 87 G HN 0.084 nan 8.290 nan 0.000 0.615 88 I N -0.091 120.510 120.570 0.052 0.000 2.828 88 I HA 0.855 5.119 4.170 0.157 0.000 0.302 88 I C -0.277 175.856 176.117 0.026 0.000 1.101 88 I CA -1.016 60.232 61.300 -0.088 0.000 1.031 88 I CB 1.984 39.822 38.000 -0.270 0.000 1.231 88 I HN 1.499 nan 8.210 nan 0.000 0.427 89 A N 5.470 128.311 122.820 0.035 0.000 2.515 89 A HA 0.631 5.045 4.320 0.157 0.000 0.298 89 A C -1.739 175.907 177.584 0.103 0.000 1.059 89 A CA -0.427 51.681 52.037 0.119 0.000 0.698 89 A CB 1.301 20.308 19.000 0.012 0.000 1.289 89 A HN 0.622 nan 8.150 nan 0.000 0.404 90 F N 3.120 123.031 119.950 -0.065 0.000 2.408 90 F HA 0.761 5.384 4.527 0.161 0.000 0.344 90 F C -0.854 174.855 175.800 -0.150 0.000 1.112 90 F CA -1.529 56.154 58.000 -0.528 0.000 1.096 90 F CB 0.706 39.441 39.000 -0.442 0.000 1.129 90 F HN 0.580 nan 8.300 nan 0.000 0.486 91 F N 5.232 124.411 119.950 -1.284 0.000 2.643 91 F HA 0.819 5.265 4.527 -0.135 0.000 0.314 91 F C -1.979 173.261 175.800 -0.933 0.000 1.096 91 F CA -2.113 55.343 58.000 -0.908 0.000 0.953 91 F CB 1.078 39.764 39.000 -0.524 0.000 1.345 91 F HN 0.286 nan 8.300 nan 0.000 0.468 92 I N 2.148 122.375 120.570 -0.571 0.000 2.499 92 I HA 0.821 5.086 4.170 0.157 0.000 0.288 92 I C -0.476 175.518 176.117 -0.205 0.000 1.048 92 I CA -0.847 60.159 61.300 -0.491 0.000 1.062 92 I CB 1.549 39.336 38.000 -0.355 0.000 1.238 92 I HN 1.073 nan 8.210 nan 0.000 0.426 93 A N 6.736 129.448 122.820 -0.180 0.000 2.568 93 A HA 0.880 5.295 4.320 0.157 0.000 0.291 93 A C -3.005 174.559 177.584 -0.034 0.000 1.159 93 A CA -1.573 50.439 52.037 -0.042 0.000 0.679 93 A CB 1.384 20.422 19.000 0.065 0.000 1.285 93 A HN 0.384 nan 8.150 nan 0.000 0.428 94 P HA 0.147 nan 4.420 nan 0.000 0.267 94 P C -1.790 175.509 177.300 -0.002 0.000 1.200 94 P CA -0.794 62.315 63.100 0.015 0.000 0.772 94 P CB 0.384 32.094 31.700 0.017 0.000 0.855 95 P HA -0.228 nan 4.420 nan 0.000 0.217 95 P C 0.471 177.754 177.300 -0.028 0.000 1.148 95 P CA 1.703 64.795 63.100 -0.014 0.000 0.828 95 P CB -0.134 31.563 31.700 -0.006 0.000 0.783 96 D N -1.571 118.815 120.400 -0.023 0.000 2.325 96 D HA -0.006 4.729 4.640 0.157 0.000 0.225 96 D C 0.521 176.807 176.300 -0.023 0.000 1.096 96 D CA -0.116 53.867 54.000 -0.028 0.000 0.844 96 D CB -1.271 39.512 40.800 -0.028 0.000 0.925 96 D HN -0.009 nan 8.370 nan 0.000 0.513 97 T N 0.658 115.203 114.554 -0.014 0.000 2.933 97 T HA 0.264 4.709 4.350 0.157 0.000 0.306 97 T C 0.190 174.882 174.700 -0.012 0.000 1.045 97 T CA 0.488 62.583 62.100 -0.009 0.000 1.143 97 T CB 0.245 69.135 68.868 0.037 0.000 1.003 97 T HN 0.447 nan 8.240 nan 0.000 0.540 98 T N 2.351 116.883 114.554 -0.037 0.000 2.865 98 T HA 0.586 5.030 4.350 0.157 0.000 0.294 98 T C 0.002 174.656 174.700 -0.077 0.000 1.119 98 T CA -1.033 61.041 62.100 -0.042 0.000 1.007 98 T CB 0.755 69.601 68.868 -0.037 0.000 1.225 98 T HN 0.553 nan 8.240 nan 0.000 0.515 99 I N 2.557 123.082 120.570 -0.076 0.000 2.581 99 I HA 0.216 4.481 4.170 0.157 0.000 0.285 99 I C -2.044 174.021 176.117 -0.088 0.000 1.129 99 I CA -1.642 59.596 61.300 -0.103 0.000 1.397 99 I CB 0.202 38.154 38.000 -0.081 0.000 1.399 99 I HN 0.472 nan 8.210 nan 0.000 0.537 100 P HA 0.006 nan 4.420 nan 0.000 0.269 100 P C -0.260 177.010 177.300 -0.051 0.000 1.209 100 P CA -0.246 62.808 63.100 -0.076 0.000 0.776 100 P CB 0.597 32.244 31.700 -0.089 0.000 0.876 101 S N 2.064 117.744 115.700 -0.035 0.000 2.525 101 S HA 0.318 4.883 4.470 0.157 0.000 0.285 101 S C 1.240 175.831 174.600 -0.016 0.000 1.283 101 S CA 0.704 58.890 58.200 -0.023 0.000 1.072 101 S CB -1.307 61.883 63.200 -0.017 0.000 0.867 101 S HN 0.894 nan 8.310 nan 0.000 0.492 102 G N 3.570 112.363 108.800 -0.011 0.000 2.273 102 G HA2 -0.253 3.802 3.960 0.157 0.000 0.280 102 G HA3 -0.253 3.802 3.960 0.157 0.000 0.280 102 G C 0.422 175.324 174.900 0.003 0.000 1.047 102 G CA 0.515 45.614 45.100 -0.001 0.000 0.869 102 G HN 1.510 nan 8.290 nan 0.000 0.502 103 S N -0.881 114.812 115.700 -0.012 0.000 2.622 103 S HA 0.567 5.132 4.470 0.157 0.000 0.236 103 S C 1.360 175.957 174.600 -0.006 0.000 0.956 103 S CA 0.457 58.650 58.200 -0.011 0.000 0.971 103 S CB 0.838 64.007 63.200 -0.051 0.000 0.782 103 S HN 1.385 nan 8.310 nan 0.000 0.468 104 G N 0.654 109.458 108.800 0.008 0.000 2.611 104 G HA2 0.508 4.562 3.960 0.157 0.000 0.273 104 G HA3 0.508 4.562 3.960 0.157 0.000 0.273 104 G C 0.895 175.825 174.900 0.049 0.000 1.305 104 G CA -0.104 45.005 45.100 0.016 0.000 1.010 104 G HN 1.083 nan 8.290 nan 0.000 0.509 105 G N -0.427 108.407 108.800 0.057 0.000 2.634 105 G HA2 -0.031 4.024 3.960 0.157 0.000 0.309 105 G HA3 -0.031 4.024 3.960 0.157 0.000 0.309 105 G C 1.587 176.559 174.900 0.120 0.000 1.265 105 G CA 1.087 46.241 45.100 0.090 0.000 0.998 105 G HN 1.845 nan 8.290 nan 0.000 0.551 106 G N -0.239 108.671 108.800 0.184 0.000 2.527 106 G HA2 0.131 4.186 3.960 0.157 0.000 0.219 106 G HA3 0.131 4.186 3.960 0.157 0.000 0.219 106 G C 1.657 176.747 174.900 0.316 0.000 1.117 106 G CA 1.251 46.534 45.100 0.305 0.000 0.759 106 G HN 0.715 nan 8.290 nan 0.000 0.556 107 L N -0.343 120.989 121.223 0.182 0.000 2.554 107 L HA 0.290 4.724 4.340 0.157 0.000 0.226 107 L C 1.161 178.078 176.870 0.078 0.000 1.137 107 L CA -0.136 54.762 54.840 0.096 0.000 0.863 107 L CB -0.155 41.941 42.059 0.061 0.000 0.985 107 L HN 0.129 nan 8.230 nan 0.000 0.451 108 L N 0.416 121.663 121.223 0.041 0.000 4.137 108 L HA -0.317 4.117 4.340 0.157 0.000 0.421 108 L C 1.213 177.997 176.870 -0.142 0.000 1.162 108 L CA 0.400 55.212 54.840 -0.046 0.000 0.978 108 L CB -2.446 39.593 42.059 -0.033 0.000 1.957 108 L HN 0.573 nan 8.230 nan 0.000 0.978 109 G N -1.072 107.654 108.800 -0.124 0.000 2.155 109 G HA2 -0.335 3.720 3.960 0.157 0.000 0.257 109 G HA3 -0.335 3.720 3.960 0.157 0.000 0.257 109 G C 0.663 175.369 174.900 -0.323 0.000 0.983 109 G CA 0.590 45.576 45.100 -0.190 0.000 0.676 109 G HN 0.433 nan 8.290 nan 0.000 0.528 110 L N -2.131 118.883 121.223 -0.347 0.000 2.425 110 L HA 0.465 4.899 4.340 0.157 0.000 0.215 110 L C 0.807 177.200 176.870 -0.794 0.000 1.065 110 L CA 0.363 54.799 54.840 -0.673 0.000 0.842 110 L CB 0.114 41.700 42.059 -0.788 0.000 1.033 110 L HN 0.160 nan 8.230 nan 0.000 0.474 111 F N -0.505 119.322 119.950 -0.206 0.000 2.593 111 F HA 0.659 5.294 4.527 0.180 0.000 0.320 111 F C 0.337 176.054 175.800 -0.139 0.000 1.060 111 F CA -1.203 56.692 58.000 -0.175 0.000 0.940 111 F CB 1.109 39.984 39.000 -0.207 0.000 1.268 111 F HN -0.301 nan 8.300 nan 0.000 0.475 112 A N 2.032 124.901 122.820 0.081 0.000 2.327 112 A HA 0.564 4.979 4.320 0.157 0.000 0.283 112 A C -2.010 175.584 177.584 0.016 0.000 1.127 112 A CA -1.463 50.587 52.037 0.023 0.000 0.810 112 A CB 0.490 19.492 19.000 0.004 0.000 1.066 112 A HN 0.598 nan 8.150 nan 0.000 0.492 113 P HA -0.172 nan 4.420 nan 0.000 0.215 113 P C 1.676 178.965 177.300 -0.019 0.000 1.157 113 P CA 2.160 65.256 63.100 -0.007 0.000 0.874 113 P CB 0.165 31.873 31.700 0.012 0.000 0.790 114 G N -1.419 107.376 108.800 -0.009 0.000 2.448 114 G HA2 -0.185 3.870 3.960 0.157 0.000 0.219 114 G HA3 -0.185 3.870 3.960 0.157 0.000 0.219 114 G C 1.054 175.941 174.900 -0.021 0.000 1.127 114 G CA 1.629 46.722 45.100 -0.012 0.000 0.766 114 G HN 0.429 nan 8.290 nan 0.000 0.552 115 T N -3.527 111.014 114.554 -0.021 0.000 3.231 115 T HA 0.606 5.051 4.350 0.157 0.000 0.292 115 T C 1.930 176.600 174.700 -0.050 0.000 1.001 115 T CA 0.831 62.916 62.100 -0.025 0.000 0.920 115 T CB 0.798 69.668 68.868 0.003 0.000 1.140 115 T HN 0.223 nan 8.240 nan 0.000 0.525 116 A N 1.930 124.684 122.820 -0.110 0.000 2.032 116 A HA -0.096 4.318 4.320 0.157 0.000 0.221 116 A C 2.035 179.333 177.584 -0.477 0.000 1.165 116 A CA 1.222 53.082 52.037 -0.295 0.000 0.645 116 A CB -0.444 18.320 19.000 -0.393 0.000 0.807 116 A HN 0.641 nan 8.150 nan 0.000 0.453 117 Q N -1.359 118.261 119.800 -0.300 0.000 2.155 117 Q HA 0.122 4.557 4.340 0.157 0.000 0.220 117 Q C -0.501 175.408 176.000 -0.152 0.000 0.819 117 Q CA -0.294 55.346 55.803 -0.271 0.000 1.032 117 Q CB 0.185 28.793 28.738 -0.216 0.000 1.151 117 Q HN 0.554 nan 8.270 nan 0.000 0.487 118 N N 0.706 119.342 118.700 -0.106 0.000 2.609 118 N HA 0.019 4.853 4.740 0.157 0.000 0.234 118 N C 0.873 176.366 175.510 -0.027 0.000 1.001 118 N CA -0.000 53.018 53.050 -0.052 0.000 0.926 118 N CB 1.035 39.503 38.487 -0.031 0.000 1.130 118 N HN 0.057 nan 8.380 nan 0.000 0.510 119 T N -0.643 113.894 114.554 -0.028 0.000 2.946 119 T HA -0.129 4.315 4.350 0.157 0.000 0.271 119 T C 1.310 176.019 174.700 0.016 0.000 1.104 119 T CA 1.238 63.337 62.100 -0.002 0.000 1.114 119 T CB -0.179 68.686 68.868 -0.004 0.000 0.867 119 T HN 0.289 nan 8.240 nan 0.000 0.513 120 S N 0.953 116.659 115.700 0.010 0.000 2.501 120 S HA 0.455 5.020 4.470 0.157 0.000 0.220 120 S C 2.163 176.774 174.600 0.019 0.000 0.997 120 S CA 0.293 58.502 58.200 0.015 0.000 0.919 120 S CB -0.111 63.095 63.200 0.010 0.000 0.778 120 S HN 0.758 nan 8.310 nan 0.000 0.523 121 A N 1.540 124.372 122.820 0.019 0.000 2.308 121 A HA 0.285 4.699 4.320 0.157 0.000 0.217 121 A C 0.410 178.014 177.584 0.032 0.000 1.216 121 A CA -0.151 51.898 52.037 0.021 0.000 0.864 121 A CB 0.125 19.134 19.000 0.015 0.000 0.902 121 A HN 0.316 nan 8.150 nan 0.000 0.499 122 N N -0.189 118.540 118.700 0.048 0.000 2.321 122 N HA 0.426 5.261 4.740 0.157 0.000 0.290 122 N C -1.254 174.280 175.510 0.040 0.000 1.212 122 N CA -0.356 52.727 53.050 0.054 0.000 0.767 122 N CB 1.325 39.903 38.487 0.151 0.000 1.494 122 N HN 0.208 nan 8.380 nan 0.000 0.479 123 Q N 1.084 120.891 119.800 0.012 0.000 2.786 123 Q HA 0.496 4.931 4.340 0.157 0.000 0.240 123 Q C -1.659 174.335 176.000 -0.010 0.000 0.928 123 Q CA -0.392 55.422 55.803 0.018 0.000 0.721 123 Q CB 2.053 30.807 28.738 0.027 0.000 1.318 123 Q HN 0.350 nan 8.270 nan 0.000 0.474 124 V N 3.124 123.036 119.914 -0.003 0.000 3.036 124 V HA 0.524 4.739 4.120 0.157 0.000 0.288 124 V C -1.950 174.148 176.094 0.007 0.000 1.407 124 V CA -0.459 61.823 62.300 -0.031 0.000 0.983 124 V CB 2.137 33.867 31.823 -0.156 0.000 1.128 124 V HN 0.626 nan 8.190 nan 0.000 0.439 125 I N 5.541 126.106 120.570 -0.008 0.000 2.433 125 I HA 0.895 5.159 4.170 0.157 0.000 0.292 125 I C 0.066 176.179 176.117 -0.007 0.000 1.001 125 I CA -0.430 60.879 61.300 0.016 0.000 1.119 125 I CB 1.888 39.902 38.000 0.024 0.000 1.289 125 I HN 0.905 nan 8.210 nan 0.000 0.438 126 A N 5.573 128.412 122.820 0.032 0.000 2.539 126 A HA 0.822 5.237 4.320 0.157 0.000 0.296 126 A C -1.440 176.188 177.584 0.075 0.000 1.073 126 A CA -0.511 51.541 52.037 0.025 0.000 0.700 126 A CB 2.012 21.017 19.000 0.008 0.000 1.296 126 A HN 0.356 nan 8.150 nan 0.000 0.405 127 V N 2.479 122.472 119.914 0.133 0.000 2.350 127 V HA 0.420 4.634 4.120 0.157 0.000 0.285 127 V C -0.187 175.924 176.094 0.028 0.000 1.014 127 V CA -0.354 62.010 62.300 0.107 0.000 0.831 127 V CB 1.054 33.054 31.823 0.295 0.000 1.000 127 V HN 1.001 nan 8.190 nan 0.000 0.433 128 E N 4.099 124.212 120.200 -0.145 0.000 2.212 128 E HA 0.695 5.139 4.350 0.157 0.000 0.270 128 E C -1.614 174.685 176.600 -0.501 0.000 0.956 128 E CA -0.775 55.539 56.400 -0.143 0.000 0.825 128 E CB 1.905 31.582 29.700 -0.037 0.000 1.167 128 E HN 0.391 nan 8.360 nan 0.000 0.400 129 F N 1.369 121.222 119.950 -0.161 0.000 2.434 129 F HA 0.290 4.906 4.527 0.148 0.000 0.367 129 F C -0.801 174.969 175.800 -0.050 0.000 1.093 129 F CA -0.915 56.894 58.000 -0.320 0.000 1.085 129 F CB 1.225 39.924 39.000 -0.501 0.000 1.322 129 F HN 0.388 nan 8.300 nan 0.000 0.452 130 D N 0.637 121.028 120.400 -0.015 0.000 2.232 130 D HA 0.279 5.014 4.640 0.157 0.000 0.242 130 D C 1.072 177.490 176.300 0.195 0.000 1.093 130 D CA 0.029 54.035 54.000 0.009 0.000 0.845 130 D CB 1.464 42.073 40.800 -0.318 0.000 1.124 130 D HN 0.535 nan 8.370 nan 0.000 0.467 131 T N -1.795 112.912 114.554 0.255 0.000 3.023 131 T HA 0.162 4.606 4.350 0.157 0.000 0.253 131 T C 0.402 175.183 174.700 0.134 0.000 1.038 131 T CA -0.323 61.908 62.100 0.219 0.000 0.962 131 T CB -0.078 68.917 68.868 0.212 0.000 1.018 131 T HN 0.226 nan 8.240 nan 0.000 0.521 135 Q N 1.112 120.824 119.800 -0.146 0.000 2.444 135 Q HA 0.040 4.475 4.340 0.157 0.000 0.206 135 Q C 0.835 176.744 176.000 -0.152 0.000 0.948 135 Q CA 1.643 57.346 55.803 -0.166 0.000 0.946 135 Q CB -0.587 nan 28.738 nan 0.000 1.027 135 Q HN 0.956 nan 8.270 nan 0.000 0.513 136 D N -1.464 118.855 120.400 -0.135 0.000 2.324 136 D HA -0.076 4.658 4.640 0.157 0.000 0.212 136 D C 1.811 178.035 176.300 -0.127 0.000 0.984 136 D CA 1.514 55.451 54.000 -0.106 0.000 0.885 136 D CB -0.090 40.668 40.800 -0.070 0.000 0.996 136 D HN 0.497 nan 8.370 nan 0.000 0.505 137 S N 0.185 115.778 115.700 -0.179 0.000 2.655 137 S HA 0.069 4.633 4.470 0.157 0.000 0.231 137 S C 1.647 175.972 174.600 -0.458 0.000 1.044 137 S CA 0.481 58.561 58.200 -0.200 0.000 0.910 137 S CB -1.404 61.717 63.200 -0.132 0.000 0.833 137 S HN 0.380 nan 8.310 nan 0.000 0.581 138 N N 2.527 120.830 118.700 -0.662 0.000 3.303 138 N HA 0.361 5.195 4.740 0.157 0.000 0.304 138 N C 0.947 175.772 175.510 -1.141 0.000 1.302 138 N CA 0.343 52.525 53.050 -1.446 0.000 1.213 138 N CB -0.911 nan 38.487 nan 0.000 1.481 138 N HN 0.680 nan 8.380 nan 0.000 0.546 139 T N -4.032 110.080 114.554 -0.737 0.000 3.139 139 T HA -0.106 4.339 4.350 0.157 0.000 0.267 139 T C 1.274 175.846 174.700 -0.214 0.000 1.164 139 T CA 1.033 62.927 62.100 -0.343 0.000 1.075 139 T CB -0.836 67.945 68.868 -0.144 0.000 0.904 139 T HN 0.876 nan 8.240 nan 0.000 0.540 140 W N 0.816 122.072 121.300 -0.074 0.000 3.013 140 W HA 0.550 5.304 4.660 0.158 0.000 0.280 140 W C 0.289 176.735 176.519 -0.121 0.000 1.249 140 W CA -0.526 56.763 57.345 -0.094 0.000 1.577 140 W CB -0.422 28.978 29.460 -0.100 0.000 1.057 140 W HN 0.251 nan 8.180 nan 0.000 0.613 141 D N 3.140 123.377 120.400 -0.272 0.000 2.268 141 D HA 0.461 5.196 4.640 0.157 0.000 0.249 141 D C -1.971 174.120 176.300 -0.348 0.000 1.008 141 D CA -1.901 51.971 54.000 -0.213 0.000 0.939 141 D CB 0.349 nan 40.800 nan 0.000 1.170 141 D HN -0.077 nan 8.370 nan 0.000 0.468 142 P HA 0.240 nan 4.420 nan 0.000 0.272 142 P C 0.148 177.069 177.300 -0.632 0.000 1.254 142 P CA -0.038 62.664 63.100 -0.663 0.000 0.795 142 P CB 0.105 31.170 31.700 -1.059 0.000 1.022 143 N N 0.358 118.701 118.700 -0.595 0.000 3.303 143 N HA 0.357 5.192 4.740 0.157 0.000 0.304 143 N C -0.296 175.145 175.510 -0.115 0.000 1.302 143 N CA -0.465 52.424 53.050 -0.268 0.000 1.213 143 N CB -0.986 nan 38.487 nan 0.000 1.481 143 N HN 0.539 nan 8.380 nan 0.000 0.546 144 Y N -4.053 116.296 120.300 0.082 0.000 2.860 144 Y HA 0.435 5.079 4.550 0.156 0.000 0.389 144 Y C -3.182 172.874 175.900 0.260 0.000 1.143 144 Y CA -2.571 55.604 58.100 0.125 0.000 1.330 144 Y CB -0.148 38.374 38.460 0.103 0.000 1.481 144 Y HN 0.042 nan 8.280 nan 0.000 0.511 145 P HA 0.178 nan 4.420 nan 0.000 0.267 145 P C -0.767 176.921 177.300 0.646 0.000 1.200 145 P CA 1.014 64.366 63.100 0.419 0.000 0.772 145 P CB 0.736 32.551 31.700 0.192 0.000 0.855 146 H N 0.318 119.704 119.070 0.526 0.000 2.981 146 H HA 0.491 5.143 4.556 0.159 0.000 0.327 146 H C -1.247 174.208 175.328 0.213 0.000 1.342 146 H CA -1.046 55.267 56.048 0.443 0.000 1.123 146 H CB 0.513 30.493 29.762 0.363 0.000 1.851 146 H HN 0.212 nan 8.280 nan 0.000 0.531 147 I N 1.003 121.616 120.570 0.072 0.000 2.377 147 I HA 0.530 4.795 4.170 0.157 0.000 0.293 147 I C 0.452 176.535 176.117 -0.058 0.000 0.987 147 I CA -0.429 60.668 61.300 -0.339 0.000 1.185 147 I CB 1.821 39.539 38.000 -0.470 0.000 1.341 147 I HN 0.749 nan 8.210 nan 0.000 0.455 148 G N 6.444 115.174 108.800 -0.116 0.000 2.563 148 G HA2 0.738 4.793 3.960 0.157 0.000 0.302 148 G HA3 0.738 4.793 3.960 0.157 0.000 0.302 148 G C -1.068 173.796 174.900 -0.060 0.000 1.301 148 G CA -0.522 44.591 45.100 0.021 0.000 0.965 148 G HN 0.455 nan 8.290 nan 0.000 0.480 149 I N 1.707 122.243 120.570 -0.056 0.000 2.339 149 I HA 0.258 4.522 4.170 0.157 0.000 0.290 149 I C -0.988 175.067 176.117 -0.104 0.000 0.994 149 I CA -0.743 60.517 61.300 -0.067 0.000 1.191 149 I CB 1.800 39.746 38.000 -0.089 0.000 1.343 149 I HN 0.239 nan 8.210 nan 0.000 0.458 150 D N 6.375 126.752 120.400 -0.038 0.000 2.217 150 D HA 0.432 5.167 4.640 0.157 0.000 0.243 150 D C -0.584 175.721 176.300 0.008 0.000 1.054 150 D CA -0.203 53.784 54.000 -0.022 0.000 0.838 150 D CB 2.739 43.584 40.800 0.076 0.000 1.162 150 D HN 0.036 nan 8.370 nan 0.000 0.472 151 V N 3.729 123.634 119.914 -0.016 0.000 2.385 151 V HA 0.196 4.411 4.120 0.157 0.000 0.277 151 V C 0.001 176.124 176.094 0.048 0.000 1.012 151 V CA -0.868 61.449 62.300 0.029 0.000 0.832 151 V CB 0.593 32.434 31.823 0.031 0.000 1.028 151 V HN 0.559 nan 8.190 nan 0.000 0.436 152 N N 1.573 120.343 118.700 0.116 0.000 2.741 152 N HA -0.179 4.655 4.740 0.157 0.000 0.251 152 N C 0.006 175.590 175.510 0.123 0.000 1.112 152 N CA 1.582 54.724 53.050 0.153 0.000 0.750 152 N CB -0.719 37.813 38.487 0.074 0.000 1.119 152 N HN 0.807 nan 8.380 nan 0.000 0.561 153 S N -0.986 114.717 115.700 0.005 0.000 2.556 153 S HA 0.446 5.011 4.470 0.157 0.000 0.280 153 S C 0.401 174.478 174.600 -0.871 0.000 1.141 153 S CA -0.699 57.224 58.200 -0.460 0.000 0.883 153 S CB 0.997 64.024 63.200 -0.287 0.000 1.103 153 S HN 0.032 nan 8.310 nan 0.000 0.453 154 I N 2.982 122.686 120.570 -1.442 0.000 2.830 154 I HA 0.175 4.439 4.170 0.157 0.000 0.263 154 I C 1.370 177.036 176.117 -0.751 0.000 1.230 154 I CA 0.851 61.404 61.300 -1.244 0.000 1.480 154 I CB -0.136 36.994 38.000 -1.450 0.000 1.095 154 I HN 0.471 nan 8.210 nan 0.000 0.455 155 R N 1.041 121.195 120.500 -0.577 0.000 2.308 155 R HA 0.322 4.756 4.340 0.157 0.000 0.325 155 R C 0.170 176.364 176.300 -0.177 0.000 1.161 155 R CA 0.021 55.957 56.100 -0.273 0.000 1.022 155 R CB -1.387 28.803 30.300 -0.184 0.000 1.091 155 R HN 0.484 nan 8.270 nan 0.000 0.497 156 S N 2.428 118.065 115.700 -0.106 0.000 2.573 156 S HA -0.087 4.478 4.470 0.157 0.000 0.297 156 S C 1.895 176.418 174.600 -0.128 0.000 1.280 156 S CA 0.192 58.334 58.200 -0.096 0.000 1.061 156 S CB 1.061 64.248 63.200 -0.021 0.000 0.812 156 S HN 0.791 nan 8.310 nan 0.000 0.500 157 V N 0.033 119.816 119.914 -0.218 0.000 2.970 157 V HA 0.224 4.439 4.120 0.157 0.000 0.260 157 V C 0.595 176.562 176.094 -0.211 0.000 1.100 157 V CA 1.253 63.387 62.300 -0.277 0.000 1.122 157 V CB -0.974 30.472 31.823 -0.629 0.000 0.721 157 V HN 0.793 nan 8.190 nan 0.000 0.483 158 K N 0.109 120.408 120.400 -0.170 0.000 2.610 158 K HA 0.527 4.942 4.320 0.157 0.000 0.278 158 K C -1.100 175.494 176.600 -0.010 0.000 0.964 158 K CA 0.182 56.433 56.287 -0.061 0.000 0.859 158 K CB 2.213 34.696 32.500 -0.027 0.000 1.434 158 K HN 0.390 nan 8.250 nan 0.000 0.410 159 T N -1.099 113.480 114.554 0.042 0.000 2.883 159 T HA 0.721 5.166 4.350 0.157 0.000 0.301 159 T C -0.776 174.018 174.700 0.157 0.000 1.158 159 T CA -0.557 61.606 62.100 0.106 0.000 1.007 159 T CB 1.432 70.334 68.868 0.057 0.000 1.186 159 T HN 0.665 nan 8.240 nan 0.000 0.499 160 V N -2.963 117.084 119.914 0.221 0.000 2.925 160 V HA 1.003 5.218 4.120 0.157 0.000 0.311 160 V C 0.035 176.329 176.094 0.333 0.000 1.104 160 V CA -1.002 61.440 62.300 0.238 0.000 0.954 160 V CB 0.770 32.715 31.823 0.203 0.000 1.022 160 V HN 1.440 nan 8.190 nan 0.000 0.427 161 K N 1.433 121.987 120.400 0.256 0.000 2.436 161 K HA 0.512 4.926 4.320 0.157 0.000 0.275 161 K C -0.946 175.882 176.600 0.380 0.000 0.999 161 K CA 0.495 56.892 56.287 0.183 0.000 0.980 161 K CB 0.530 32.948 32.500 -0.137 0.000 0.919 161 K HN 1.545 nan 8.250 nan 0.000 0.484 162 W N 1.242 122.610 121.300 0.113 0.000 3.083 162 W HA 0.489 5.246 4.660 0.161 0.000 0.333 162 W C -1.529 175.023 176.519 0.056 0.000 1.217 162 W CA -0.965 56.333 57.345 -0.079 0.000 1.170 162 W CB 1.690 31.049 29.460 -0.169 0.000 1.437 162 W HN 0.703 nan 8.180 nan 0.000 0.557 163 D N 3.760 123.809 120.400 -0.586 0.000 2.278 163 D HA 0.241 4.975 4.640 0.157 0.000 0.245 163 D C -0.772 174.930 176.300 -0.997 0.000 1.052 163 D CA -0.790 52.914 54.000 -0.494 0.000 0.834 163 D CB 2.214 42.973 40.800 -0.069 0.000 1.194 163 D HN 0.289 nan 8.370 nan 0.000 0.481 164 R N 2.268 122.307 120.500 -0.769 0.000 2.265 164 R HA 0.309 4.744 4.340 0.157 0.000 0.314 164 R C -0.535 175.567 176.300 -0.330 0.000 1.053 164 R CA -0.405 55.306 56.100 -0.649 0.000 0.931 164 R CB 0.716 30.779 30.300 -0.395 0.000 1.024 164 R HN 0.366 nan 8.270 nan 0.000 0.457 165 R N 3.322 123.680 120.500 -0.235 0.000 2.388 165 R HA 0.113 4.548 4.340 0.157 0.000 0.314 165 R C -1.213 175.021 176.300 -0.110 0.000 0.959 165 R CA -0.828 55.120 56.100 -0.253 0.000 0.851 165 R CB 1.503 31.477 30.300 -0.542 0.000 1.168 165 R HN 0.669 nan 8.270 nan 0.000 0.472 166 D N 1.121 121.469 120.400 -0.087 0.000 2.487 166 D HA 0.093 4.827 4.640 0.157 0.000 0.243 166 D C 1.234 177.521 176.300 -0.022 0.000 1.154 166 D CA 1.963 55.940 54.000 -0.038 0.000 0.876 166 D CB 0.603 41.377 40.800 -0.042 0.000 1.161 166 D HN 0.740 nan 8.370 nan 0.000 0.478 167 G N 2.792 111.600 108.800 0.013 0.000 2.175 167 G HA2 -0.328 3.726 3.960 0.157 0.000 0.265 167 G HA3 -0.328 3.726 3.960 0.157 0.000 0.265 167 G C 0.121 175.037 174.900 0.026 0.000 0.979 167 G CA 0.317 45.431 45.100 0.023 0.000 0.663 167 G HN 0.587 nan 8.290 nan 0.000 0.533 168 Q N 0.428 120.245 119.800 0.029 0.000 2.293 168 Q HA 0.556 4.990 4.340 0.157 0.000 0.261 168 Q C -0.152 175.925 176.000 0.129 0.000 0.960 168 Q CA -0.427 55.406 55.803 0.050 0.000 0.882 168 Q CB 1.639 30.352 28.738 -0.042 0.000 1.275 168 Q HN 0.225 nan 8.270 nan 0.000 0.445 169 S N 2.064 117.819 115.700 0.091 0.000 2.549 169 S HA 0.190 4.755 4.470 0.157 0.000 0.279 169 S C -0.489 174.093 174.600 -0.030 0.000 1.321 169 S CA -0.416 57.787 58.200 0.006 0.000 1.054 169 S CB 0.277 63.481 63.200 0.007 0.000 0.899 169 S HN 0.361 nan 8.310 nan 0.000 0.497 170 L N 4.579 125.582 121.223 -0.366 0.000 2.296 170 L HA 0.460 4.895 4.340 0.157 0.000 0.286 170 L C -0.488 176.095 176.870 -0.478 0.000 1.023 170 L CA -0.222 54.278 54.840 -0.567 0.000 0.812 170 L CB 0.978 42.474 42.059 -0.939 0.000 1.223 170 L HN 0.473 nan 8.230 nan 0.000 0.421 171 N N 3.981 122.498 118.700 -0.305 0.000 2.426 171 N HA 0.498 5.333 4.740 0.157 0.000 0.275 171 N C -1.285 174.050 175.510 -0.291 0.000 1.019 171 N CA -0.212 52.696 53.050 -0.236 0.000 0.941 171 N CB 2.133 40.548 38.487 -0.120 0.000 1.123 171 N HN 0.358 nan 8.380 nan 0.000 0.486 172 V N 2.716 122.363 119.914 -0.446 0.000 2.735 172 V HA 0.473 4.688 4.120 0.157 0.000 0.310 172 V C -0.534 175.285 176.094 -0.459 0.000 1.061 172 V CA -0.887 61.111 62.300 -0.503 0.000 0.913 172 V CB 2.190 33.499 31.823 -0.856 0.000 1.005 172 V HN 0.421 nan 8.190 nan 0.000 0.428 173 L N 5.216 126.316 121.223 -0.205 0.000 2.376 173 L HA 0.770 5.204 4.340 0.157 0.000 0.275 173 L C -0.908 175.964 176.870 0.004 0.000 0.987 173 L CA -0.109 54.675 54.840 -0.092 0.000 0.828 173 L CB 1.853 43.885 42.059 -0.045 0.000 1.249 173 L HN 0.451 nan 8.230 nan 0.000 0.409 174 V N 3.912 123.871 119.914 0.076 0.000 2.409 174 V HA 0.741 4.955 4.120 0.157 0.000 0.291 174 V C 0.023 176.223 176.094 0.177 0.000 1.020 174 V CA -0.135 62.279 62.300 0.189 0.000 0.848 174 V CB 1.746 33.764 31.823 0.325 0.000 0.990 174 V HN 0.896 nan 8.190 nan 0.000 0.430 175 T N 1.825 116.434 114.554 0.091 0.000 2.906 175 T HA 0.783 5.227 4.350 0.157 0.000 0.295 175 T C -1.193 173.417 174.700 -0.149 0.000 1.061 175 T CA -0.629 61.434 62.100 -0.063 0.000 1.000 175 T CB 2.140 70.958 68.868 -0.082 0.000 1.103 175 T HN 0.359 nan 8.240 nan 0.000 0.486 176 F N 2.678 122.234 119.950 -0.657 0.000 2.518 176 F HA 0.589 5.213 4.527 0.162 0.000 0.323 176 F C -0.818 174.736 175.800 -0.410 0.000 1.129 176 F CA -1.194 56.440 58.000 -0.610 0.000 0.920 176 F CB 1.792 40.152 39.000 -1.066 0.000 1.160 176 F HN 0.717 nan 8.300 nan 0.000 0.440 177 N N 8.210 126.323 118.700 -0.979 0.000 2.511 177 N HA 0.321 5.155 4.740 0.157 0.000 0.249 177 N C -2.083 172.834 175.510 -0.988 0.000 0.971 177 N CA -2.315 50.301 53.050 -0.723 0.000 0.938 177 N CB 2.157 40.391 38.487 -0.423 0.000 1.131 177 N HN 0.351 nan 8.380 nan 0.000 0.505 178 P HA -0.126 nan 4.420 nan 0.000 0.222 178 P C 0.995 178.137 177.300 -0.263 0.000 1.147 178 P CA 1.009 63.853 63.100 -0.427 0.000 0.790 178 P CB 0.357 31.996 31.700 -0.103 0.000 0.780 179 S N -0.400 115.154 115.700 -0.243 0.000 2.414 179 S HA -0.064 4.500 4.470 0.157 0.000 0.227 179 S C 1.914 176.416 174.600 -0.163 0.000 1.022 179 S CA 1.599 59.703 58.200 -0.160 0.000 0.958 179 S CB -1.690 61.433 63.200 -0.129 0.000 0.797 179 S HN 0.319 nan 8.310 nan 0.000 0.493 180 T N -1.736 112.686 114.554 -0.220 0.000 3.022 180 T HA 0.351 4.796 4.350 0.157 0.000 0.250 180 T C 0.711 175.295 174.700 -0.193 0.000 1.060 180 T CA -0.155 61.838 62.100 -0.180 0.000 1.013 180 T CB -0.378 68.390 68.868 -0.167 0.000 0.982 180 T HN 0.404 nan 8.240 nan 0.000 0.508 181 R N 0.441 120.761 120.500 -0.301 0.000 3.875 181 R HA -0.119 4.315 4.340 0.157 0.000 0.321 181 R C -1.180 175.065 176.300 -0.092 0.000 1.196 181 R CA 0.535 56.516 56.100 -0.199 0.000 0.868 181 R CB -2.416 27.876 30.300 -0.014 0.000 1.333 181 R HN 0.432 nan 8.270 nan 0.000 0.522 182 N N 0.848 119.408 118.700 -0.233 0.000 2.434 182 N HA 0.293 5.128 4.740 0.157 0.000 0.272 182 N C -0.772 174.751 175.510 0.021 0.000 1.040 182 N CA -0.414 52.589 53.050 -0.079 0.000 0.956 182 N CB 1.069 39.496 38.487 -0.100 0.000 1.108 182 N HN 0.081 nan 8.380 nan 0.000 0.481 183 L N 2.821 124.176 121.223 0.220 0.000 2.262 183 L HA 0.443 4.878 4.340 0.157 0.000 0.288 183 L C -0.946 176.035 176.870 0.185 0.000 1.035 183 L CA -0.301 54.722 54.840 0.304 0.000 0.820 183 L CB 0.421 42.708 42.059 0.380 0.000 1.204 183 L HN 0.459 nan 8.230 nan 0.000 0.424 184 D N 4.313 124.785 120.400 0.120 0.000 2.185 184 D HA 0.507 5.241 4.640 0.157 0.000 0.247 184 D C -0.919 175.449 176.300 0.114 0.000 1.027 184 D CA -0.142 53.914 54.000 0.094 0.000 0.861 184 D CB 2.662 43.483 40.800 0.035 0.000 1.202 184 D HN 0.252 nan 8.370 nan 0.000 0.453 185 V N 1.860 121.842 119.914 0.112 0.000 2.531 185 V HA 0.388 4.602 4.120 0.157 0.000 0.301 185 V C -0.230 175.922 176.094 0.096 0.000 1.034 185 V CA -0.754 61.617 62.300 0.119 0.000 0.865 185 V CB 2.146 34.043 31.823 0.125 0.000 0.995 185 V HN 0.289 nan 8.190 nan 0.000 0.424 186 V N 3.736 123.696 119.914 0.077 0.000 2.525 186 V HA 0.878 5.093 4.120 0.157 0.000 0.299 186 V C 0.048 176.175 176.094 0.056 0.000 1.034 186 V CA -0.429 61.912 62.300 0.068 0.000 0.863 186 V CB 1.731 33.574 31.823 0.033 0.000 0.999 186 V HN 1.011 nan 8.190 nan 0.000 0.423 187 A N 3.525 126.414 122.820 0.115 0.000 2.386 187 A HA 1.008 5.423 4.320 0.157 0.000 0.311 187 A C -0.135 177.521 177.584 0.120 0.000 1.068 187 A CA -0.413 51.671 52.037 0.079 0.000 0.743 187 A CB 1.945 21.022 19.000 0.128 0.000 1.258 187 A HN 0.999 nan 8.150 nan 0.000 0.429 188 T N -0.993 113.552 114.554 -0.016 0.000 2.916 188 T HA 0.686 5.130 4.350 0.157 0.000 0.305 188 T C -0.860 173.792 174.700 -0.079 0.000 1.119 188 T CA -0.454 61.650 62.100 0.008 0.000 1.008 188 T CB 0.770 69.646 68.868 0.013 0.000 1.129 188 T HN 0.446 nan 8.240 nan 0.000 0.480 189 Y N 0.832 121.215 120.300 0.139 0.000 2.432 189 Y HA 0.402 5.047 4.550 0.158 0.000 0.322 189 Y C 2.279 178.203 175.900 0.040 0.000 1.246 189 Y CA -0.370 57.783 58.100 0.089 0.000 1.268 189 Y CB 1.647 40.178 38.460 0.118 0.000 1.276 189 Y HN 0.914 nan 8.280 nan 0.000 0.499 190 S N -0.956 114.875 115.700 0.219 0.000 2.500 190 S HA -0.184 4.381 4.470 0.157 0.000 0.239 190 S C 0.891 175.542 174.600 0.084 0.000 0.989 190 S CA 1.408 59.674 58.200 0.110 0.000 0.951 190 S CB -0.382 62.867 63.200 0.081 0.000 0.759 190 S HN 0.817 nan 8.310 nan 0.000 0.523 191 D N -0.065 120.395 120.400 0.100 0.000 2.339 191 D HA 0.256 4.990 4.640 0.157 0.000 0.217 191 D C 1.406 177.739 176.300 0.054 0.000 1.050 191 D CA 0.601 54.636 54.000 0.058 0.000 0.856 191 D CB -0.396 40.427 40.800 0.037 0.000 0.922 191 D HN 0.570 nan 8.370 nan 0.000 0.518 192 G N -0.185 108.658 108.800 0.072 0.000 2.213 192 G HA2 -0.253 3.801 3.960 0.157 0.000 0.226 192 G HA3 -0.253 3.801 3.960 0.157 0.000 0.226 192 G C 0.443 175.363 174.900 0.033 0.000 0.992 192 G CA 0.107 45.233 45.100 0.043 0.000 0.632 192 G HN 0.412 nan 8.290 nan 0.000 0.511 193 T N 1.887 116.484 114.554 0.072 0.000 2.871 193 T HA 0.384 4.828 4.350 0.157 0.000 0.296 193 T C 0.452 175.110 174.700 -0.071 0.000 0.998 193 T CA 0.656 62.762 62.100 0.010 0.000 1.162 193 T CB 1.041 69.995 68.868 0.143 0.000 0.947 193 T HN 0.558 nan 8.240 nan 0.000 0.536 194 R N 2.228 122.578 120.500 -0.249 0.000 2.670 194 R HA 0.508 4.943 4.340 0.157 0.000 0.289 194 R C -1.639 174.406 176.300 -0.426 0.000 0.965 194 R CA -0.749 55.226 56.100 -0.208 0.000 0.899 194 R CB 1.144 31.394 30.300 -0.083 0.000 1.173 194 R HN 0.611 nan 8.270 nan 0.000 0.456 195 Y N 1.087 121.447 120.300 0.100 0.000 2.442 195 Y HA 0.388 5.034 4.550 0.160 0.000 0.344 195 Y C -0.471 175.475 175.900 0.077 0.000 0.976 195 Y CA -0.798 57.373 58.100 0.118 0.000 1.040 195 Y CB 2.426 40.994 38.460 0.180 0.000 1.228 195 Y HN 0.453 nan 8.280 nan 0.000 0.451 196 E N 1.814 122.134 120.200 0.200 0.000 2.314 196 E HA 0.736 5.180 4.350 0.157 0.000 0.272 196 E C -1.698 174.977 176.600 0.126 0.000 0.884 196 E CA -1.128 55.352 56.400 0.133 0.000 0.753 196 E CB 3.486 33.236 29.700 0.083 0.000 1.213 196 E HN 0.339 nan 8.360 nan 0.000 0.432 197 V N 1.283 121.262 119.914 0.109 0.000 2.924 197 V HA 0.586 4.801 4.120 0.157 0.000 0.300 197 V C -1.681 174.481 176.094 0.113 0.000 1.227 197 V CA -0.251 62.113 62.300 0.107 0.000 0.954 197 V CB 2.188 34.069 31.823 0.097 0.000 1.055 197 V HN 0.661 nan 8.190 nan 0.000 0.429 198 S N 5.283 121.059 115.700 0.126 0.000 2.570 198 S HA 0.850 5.415 4.470 0.157 0.000 0.286 198 S C -1.827 172.908 174.600 0.224 0.000 1.099 198 S CA -0.408 57.878 58.200 0.145 0.000 0.913 198 S CB 1.812 65.065 63.200 0.089 0.000 1.085 198 S HN 1.106 nan 8.310 nan 0.000 0.480 199 Y N 1.715 122.058 120.300 0.071 0.000 2.479 199 Y HA 0.437 5.081 4.550 0.158 0.000 0.338 199 Y C -0.789 175.161 175.900 0.085 0.000 1.055 199 Y CA -0.563 57.580 58.100 0.070 0.000 1.023 199 Y CB 1.472 39.977 38.460 0.075 0.000 1.287 199 Y HN 0.755 nan 8.280 nan 0.000 0.447 200 E N 5.096 124.979 120.200 -0.528 0.000 2.194 200 E HA 0.518 4.962 4.350 0.157 0.000 0.284 200 E C -1.872 174.445 176.600 -0.470 0.000 1.035 200 E CA -0.439 55.746 56.400 -0.358 0.000 0.836 200 E CB 1.415 30.947 29.700 -0.279 0.000 1.070 200 E HN 0.507 nan 8.360 nan 0.000 0.401 201 V N 4.701 124.574 119.914 -0.069 0.000 2.817 201 V HA 0.178 4.393 4.120 0.157 0.000 0.303 201 V C -1.547 174.611 176.094 0.107 0.000 1.151 201 V CA -0.885 61.427 62.300 0.020 0.000 0.929 201 V CB 2.103 34.034 31.823 0.180 0.000 1.030 201 V HN 0.776 nan 8.190 nan 0.000 0.427 202 D N 4.693 125.108 120.400 0.024 0.000 2.411 202 D HA 0.178 4.912 4.640 0.157 0.000 0.225 202 D C 1.234 177.474 176.300 -0.100 0.000 1.156 202 D CA 0.322 54.320 54.000 -0.004 0.000 0.874 202 D CB 1.823 42.586 40.800 -0.062 0.000 1.034 202 D HN 0.638 nan 8.370 nan 0.000 0.502 203 V N 3.149 122.967 119.914 -0.160 0.000 2.594 203 V HA -0.207 4.007 4.120 0.157 0.000 0.253 203 V C 2.052 177.928 176.094 -0.364 0.000 1.069 203 V CA 1.065 63.214 62.300 -0.251 0.000 1.082 203 V CB -0.620 30.997 31.823 -0.345 0.000 0.680 203 V HN 0.397 nan 8.190 nan 0.000 0.469 204 R N 1.989 122.108 120.500 -0.635 0.000 2.152 204 R HA -0.083 4.351 4.340 0.157 0.000 0.232 204 R C 2.452 178.356 176.300 -0.660 0.000 1.117 204 R CA 1.678 56.995 56.100 -1.306 0.000 0.981 204 R CB -0.554 28.901 30.300 -1.408 0.000 0.870 204 R HN 0.806 nan 8.270 nan 0.000 0.451 205 S N -0.831 114.669 115.700 -0.333 0.000 2.575 205 S HA 0.079 4.644 4.470 0.157 0.000 0.215 205 S C 1.579 176.146 174.600 -0.055 0.000 0.966 205 S CA -0.016 58.095 58.200 -0.148 0.000 0.911 205 S CB 0.592 63.730 63.200 -0.103 0.000 0.780 205 S HN 0.028 nan 8.310 nan 0.000 0.514 206 V N 0.313 120.195 119.914 -0.053 0.000 3.151 206 V HA 0.448 4.662 4.120 0.157 0.000 0.241 206 V C 0.393 176.519 176.094 0.055 0.000 1.173 206 V CA 0.315 62.620 62.300 0.008 0.000 1.154 206 V CB 0.011 31.836 31.823 0.004 0.000 0.898 206 V HN 0.383 nan 8.190 nan 0.000 0.473 207 L N 1.605 122.883 121.223 0.092 0.000 2.323 207 L HA 0.531 4.965 4.340 0.157 0.000 0.265 207 L C -2.485 174.632 176.870 0.412 0.000 1.012 207 L CA -1.940 53.011 54.840 0.186 0.000 0.820 207 L CB 2.429 44.574 42.059 0.142 0.000 1.334 207 L HN -0.003 nan 8.230 nan 0.000 0.427 208 P HA 0.082 nan 4.420 nan 0.000 0.274 208 P C -0.218 177.191 177.300 0.182 0.000 1.260 208 P CA -0.226 63.040 63.100 0.276 0.000 0.793 208 P CB 0.869 32.657 31.700 0.146 0.000 1.048 209 E N -0.423 119.600 120.200 -0.296 0.000 2.077 209 E HA -0.138 4.307 4.350 0.157 0.000 0.193 209 E C -0.031 176.373 176.600 -0.326 0.000 0.989 209 E CA 1.421 57.350 56.400 -0.786 0.000 0.800 209 E CB -0.119 29.128 29.700 -0.756 0.000 0.746 209 E HN 0.471 nan 8.360 nan 0.000 0.452 210 W N 0.703 121.948 121.300 -0.092 0.000 2.520 210 W HA 0.396 5.146 4.660 0.149 0.000 0.323 210 W C -0.192 176.318 176.519 -0.015 0.000 1.062 210 W CA -0.720 56.603 57.345 -0.037 0.000 1.215 210 W CB 1.303 30.695 29.460 -0.113 0.000 1.340 210 W HN -0.228 nan 8.180 nan 0.000 0.516 211 V N 0.178 120.211 119.914 0.199 0.000 3.182 211 V HA 0.715 4.930 4.120 0.157 0.000 0.308 211 V C -0.875 175.243 176.094 0.040 0.000 1.240 211 V CA -1.854 60.496 62.300 0.082 0.000 1.063 211 V CB 2.191 34.022 31.823 0.014 0.000 1.076 211 V HN 0.577 nan 8.190 nan 0.000 0.446 212 R N -0.063 120.400 120.500 -0.063 0.000 2.803 212 R HA 0.887 5.321 4.340 0.157 0.000 0.276 212 R C -1.164 174.958 176.300 -0.297 0.000 0.978 212 R CA -0.556 55.475 56.100 -0.114 0.000 0.939 212 R CB 2.322 32.560 30.300 -0.104 0.000 1.179 212 R HN 1.045 nan 8.270 nan 0.000 0.472 213 V N -1.105 118.632 119.914 -0.295 0.000 2.864 213 V HA 1.034 5.248 4.120 0.157 0.000 0.314 213 V C -0.026 175.807 176.094 -0.436 0.000 1.073 213 V CA -0.338 61.668 62.300 -0.490 0.000 0.956 213 V CB 1.659 33.292 31.823 -0.316 0.000 1.023 213 V HN 0.942 nan 8.190 nan 0.000 0.435 214 G N 1.463 109.689 108.800 -0.957 0.000 2.428 214 G HA2 0.640 4.694 3.960 0.157 0.000 0.305 214 G HA3 0.640 4.694 3.960 0.157 0.000 0.305 214 G C -2.111 172.149 174.900 -1.066 0.000 1.260 214 G CA -0.644 43.977 45.100 -0.798 0.000 0.853 214 G HN 0.729 nan 8.290 nan 0.000 0.480 215 F N -0.123 119.677 119.950 -0.250 0.000 2.588 215 F HA 0.843 5.427 4.527 0.095 0.000 0.314 215 F C 0.402 176.249 175.800 0.078 0.000 1.069 215 F CA -0.756 57.196 58.000 -0.081 0.000 0.931 215 F CB 2.664 41.453 39.000 -0.352 0.000 1.260 215 F HN 0.543 nan 8.300 nan 0.000 0.465 216 S N 0.977 116.739 115.700 0.104 0.000 2.569 216 S HA 0.956 5.520 4.470 0.157 0.000 0.280 216 S C -1.399 173.108 174.600 -0.155 0.000 1.111 216 S CA -0.231 57.897 58.200 -0.120 0.000 0.887 216 S CB 1.597 64.528 63.200 -0.448 0.000 1.095 216 S HN 1.121 nan 8.310 nan 0.000 0.476 217 A N 1.487 124.179 122.820 -0.213 0.000 2.610 217 A HA 1.001 5.415 4.320 0.157 0.000 0.291 217 A C -1.047 176.333 177.584 -0.340 0.000 1.086 217 A CA -0.174 51.640 52.037 -0.372 0.000 0.677 217 A CB 1.073 19.754 19.000 -0.533 0.000 1.278 217 A HN 1.862 nan 8.150 nan 0.000 0.414 218 A N -0.141 122.433 122.820 -0.408 0.000 2.608 218 A HA 0.851 5.265 4.320 0.157 0.000 0.292 218 A C -0.782 176.778 177.584 -0.040 0.000 1.066 218 A CA -0.136 51.800 52.037 -0.169 0.000 0.676 218 A CB 1.183 20.133 19.000 -0.082 0.000 1.277 218 A HN 1.575 nan 8.150 nan 0.000 0.413 219 S N -0.426 115.320 115.700 0.077 0.000 2.571 219 S HA 0.700 5.264 4.470 0.157 0.000 0.284 219 S C 0.580 175.259 174.600 0.131 0.000 1.128 219 S CA 0.008 58.315 58.200 0.178 0.000 0.970 219 S CB 1.769 65.133 63.200 0.274 0.000 1.039 219 S HN 1.460 nan 8.310 nan 0.000 0.485 220 G N 1.610 110.490 108.800 0.133 0.000 3.380 220 G HA2 0.453 4.507 3.960 0.157 0.000 0.188 220 G HA3 0.453 4.507 3.960 0.157 0.000 0.188 220 G C 1.050 176.028 174.900 0.132 0.000 1.892 220 G CA 0.425 45.589 45.100 0.106 0.000 0.912 220 G HN 0.712 nan 8.290 nan 0.000 0.609 221 E N -0.611 119.657 120.200 0.114 0.000 2.106 221 E HA 0.098 4.543 4.350 0.157 0.000 0.192 221 E C 1.463 178.183 176.600 0.199 0.000 0.984 221 E CA 1.147 57.625 56.400 0.129 0.000 0.806 221 E CB -0.399 29.349 29.700 0.080 0.000 0.750 221 E HN 0.482 nan 8.360 nan 0.000 0.458 222 Q N -0.517 119.363 119.800 0.134 0.000 2.230 222 Q HA 0.577 5.011 4.340 0.157 0.000 0.248 222 Q C -0.683 175.394 176.000 0.128 0.000 0.915 222 Q CA -0.540 55.283 55.803 0.033 0.000 0.900 222 Q CB 1.280 29.999 28.738 -0.033 0.000 1.229 222 Q HN 0.692 nan 8.270 nan 0.000 0.439 223 Y N -1.895 118.436 120.300 0.052 0.000 2.644 223 Y HA 0.753 5.395 4.550 0.155 0.000 0.338 223 Y C -0.950 174.970 175.900 0.034 0.000 1.119 223 Y CA -1.308 56.831 58.100 0.066 0.000 1.060 223 Y CB 1.435 39.930 38.460 0.057 0.000 1.294 223 Y HN 0.616 nan 8.280 nan 0.000 0.472 224 Q N -0.690 119.220 119.800 0.183 0.000 2.647 224 Q HA 0.477 4.911 4.340 0.157 0.000 0.283 224 Q C -1.589 174.362 176.000 -0.082 0.000 0.943 224 Q CA -1.001 54.802 55.803 0.001 0.000 0.813 224 Q CB 1.838 30.497 28.738 -0.131 0.000 1.477 224 Q HN 0.896 nan 8.270 nan 0.000 0.393 225 T N -0.965 113.542 114.554 -0.079 0.000 2.899 225 T HA 0.452 4.897 4.350 0.157 0.000 0.295 225 T C -0.599 173.964 174.700 -0.229 0.000 1.033 225 T CA -0.213 61.862 62.100 -0.042 0.000 1.084 225 T CB 0.344 69.228 68.868 0.026 0.000 0.979 225 T HN 0.628 nan 8.240 nan 0.000 0.532 226 H N 0.247 119.362 119.070 0.075 0.000 2.791 226 H HA 0.394 5.053 4.556 0.170 0.000 0.272 226 H C -0.480 174.868 175.328 0.033 0.000 1.188 226 H CA -0.565 55.518 56.048 0.058 0.000 1.436 226 H CB 0.683 30.446 29.762 0.002 0.000 1.467 226 H HN 0.655 nan 8.280 nan 0.000 0.500 227 T N 3.587 118.232 114.554 0.151 0.000 2.738 227 T HA 0.175 4.620 4.350 0.157 0.000 0.298 227 T C -0.030 174.736 174.700 0.110 0.000 0.962 227 T CA -0.633 61.529 62.100 0.104 0.000 0.972 227 T CB 0.559 69.490 68.868 0.106 0.000 0.928 227 T HN 0.208 nan 8.240 nan 0.000 0.474 228 L N 4.078 125.287 121.223 -0.023 0.000 2.278 228 L HA 0.361 4.795 4.340 0.157 0.000 0.287 228 L C 0.963 177.890 176.870 0.095 0.000 1.072 228 L CA 0.293 55.082 54.840 -0.084 0.000 0.819 228 L CB 0.346 42.128 42.059 -0.462 0.000 1.176 228 L HN 0.620 nan 8.230 nan 0.000 0.435 229 E N 1.942 122.278 120.200 0.227 0.000 2.216 229 E HA 0.118 4.562 4.350 0.157 0.000 0.192 229 E C -0.113 176.725 176.600 0.396 0.000 0.973 229 E CA 0.661 57.240 56.400 0.297 0.000 0.851 229 E CB 0.311 30.127 29.700 0.192 0.000 0.804 229 E HN 0.741 nan 8.360 nan 0.000 0.477 230 S N -0.865 115.083 115.700 0.414 0.000 2.565 230 S HA 0.529 5.094 4.470 0.157 0.000 0.269 230 S C -2.100 172.818 174.600 0.531 0.000 1.153 230 S CA -1.081 57.321 58.200 0.337 0.000 0.835 230 S CB 1.682 65.007 63.200 0.208 0.000 1.122 230 S HN 0.213 nan 8.310 nan 0.000 0.462 231 W N 1.990 123.446 121.300 0.260 0.000 3.827 231 W HA 0.626 5.399 4.660 0.188 0.000 0.307 231 W C -1.636 175.126 176.519 0.405 0.000 1.204 231 W CA -0.185 57.408 57.345 0.413 0.000 1.250 231 W CB 1.316 31.098 29.460 0.537 0.000 1.281 231 W HN 1.280 nan 8.180 nan 0.000 0.494 232 S N 4.871 120.743 115.700 0.286 0.000 2.526 232 S HA 0.876 5.440 4.470 0.157 0.000 0.293 232 S C -1.567 172.899 174.600 -0.223 0.000 1.092 232 S CA -0.596 57.554 58.200 -0.083 0.000 0.980 232 S CB 2.413 65.604 63.200 -0.015 0.000 1.048 232 S HN 0.659 nan 8.310 nan 0.000 0.483 233 F N 1.326 120.766 119.950 -0.850 0.000 2.591 233 F HA 0.736 5.371 4.527 0.179 0.000 0.309 233 F C -0.731 174.661 175.800 -0.681 0.000 1.098 233 F CA -0.020 57.514 58.000 -0.777 0.000 0.937 233 F CB 2.287 40.562 39.000 -1.209 0.000 1.250 233 F HN 0.842 nan 8.300 nan 0.000 0.447 234 T N 3.533 117.510 114.554 -0.961 0.000 2.993 234 T HA 0.632 5.076 4.350 0.157 0.000 0.312 234 T C -1.871 172.449 174.700 -0.634 0.000 1.115 234 T CA -0.400 61.353 62.100 -0.577 0.000 1.027 234 T CB 1.361 70.039 68.868 -0.317 0.000 1.116 234 T HN 0.818 nan 8.240 nan 0.000 0.464 235 S N 2.244 117.790 115.700 -0.256 0.000 2.536 235 S HA 0.822 5.386 4.470 0.157 0.000 0.271 235 S C -1.164 173.454 174.600 0.029 0.000 1.134 235 S CA -0.322 57.851 58.200 -0.044 0.000 0.897 235 S CB 1.534 64.833 63.200 0.165 0.000 1.094 235 S HN 1.172 nan 8.310 nan 0.000 0.473 236 T N 2.232 116.810 114.554 0.040 0.000 3.032 236 T HA 0.506 4.950 4.350 0.157 0.000 0.312 236 T C -0.745 173.971 174.700 0.027 0.000 1.078 236 T CA -0.784 61.332 62.100 0.026 0.000 1.028 236 T CB 0.536 69.403 68.868 -0.002 0.000 1.091 236 T HN 0.550 nan 8.240 nan 0.000 0.457 237 L N 3.432 124.657 121.223 0.005 0.000 2.410 237 L HA 0.479 4.914 4.340 0.157 0.000 0.273 237 L C -0.187 176.678 176.870 -0.009 0.000 1.152 237 L CA -0.388 54.441 54.840 -0.018 0.000 0.855 237 L CB 0.349 42.356 42.059 -0.086 0.000 1.129 237 L HN 0.532 nan 8.230 nan 0.000 0.463 238 L N 2.047 123.269 121.223 -0.001 0.000 2.333 238 L HA 0.455 4.889 4.340 0.157 0.000 0.263 238 L C -0.495 176.373 176.870 -0.004 0.000 1.014 238 L CA -0.957 53.878 54.840 -0.009 0.000 0.820 238 L CB 1.931 43.978 42.059 -0.021 0.000 1.352 238 L HN 0.270 nan 8.230 nan 0.000 0.421 239 Y N -0.730 119.565 120.300 -0.008 0.000 2.335 239 Y HA 0.227 4.871 4.550 0.157 0.000 0.331 239 Y C 0.640 176.534 175.900 -0.010 0.000 1.094 239 Y CA -1.147 56.951 58.100 -0.003 0.000 1.253 239 Y CB 1.288 39.746 38.460 -0.004 0.000 1.203 239 Y HN 0.521 nan 8.280 nan 0.000 0.508 240 T N 2.958 117.509 114.554 -0.004 0.000 2.758 240 T HA 0.741 5.185 4.350 0.157 0.000 0.285 240 T C -0.125 174.566 174.700 -0.015 0.000 0.981 240 T CA -0.188 61.902 62.100 -0.016 0.000 0.965 240 T CB 0.677 69.538 68.868 -0.011 0.000 0.927 240 T HN 1.073 nan 8.240 nan 0.000 0.448 241 A N 0.000 122.806 122.820 -0.023 0.000 2.254 241 A HA 0.000 4.414 4.320 0.157 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 0.157 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486