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 1q8p_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APGTAQNTSA NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.324 176.300 0.040 0.000 2.045 2 D CA 0.000 54.031 54.000 0.051 0.000 0.868 2 D CB 0.000 40.811 40.800 0.019 0.000 0.688 3 S N 0.390 116.130 115.700 0.067 0.000 2.548 3 S HA 0.812 5.278 4.470 -0.008 0.000 0.286 3 S C -1.164 173.494 174.600 0.097 0.000 1.098 3 S CA -0.786 57.450 58.200 0.060 0.000 0.930 3 S CB 2.917 66.136 63.200 0.030 0.000 1.070 3 S HN 0.122 nan 8.310 nan 0.000 0.480 4 L N 1.570 122.856 121.223 0.105 0.000 2.513 4 L HA 0.853 5.189 4.340 -0.008 0.000 0.261 4 L C -1.071 175.847 176.870 0.081 0.000 0.945 4 L CA 0.213 55.141 54.840 0.147 0.000 0.848 4 L CB 2.076 44.288 42.059 0.255 0.000 1.334 4 L HN 1.203 nan 8.230 nan 0.000 0.407 5 S N 2.860 118.582 115.700 0.037 0.000 2.550 5 S HA 0.938 5.403 4.470 -0.008 0.000 0.270 5 S C -1.108 173.427 174.600 -0.108 0.000 1.145 5 S CA -0.581 57.538 58.200 -0.135 0.000 0.852 5 S CB 1.693 64.809 63.200 -0.141 0.000 1.119 5 S HN 1.082 nan 8.310 nan 0.000 0.465 6 F N -1.483 118.327 119.950 -0.234 0.000 2.678 6 F HA 0.941 5.463 4.527 -0.009 0.000 0.308 6 F C -0.426 175.140 175.800 -0.390 0.000 1.118 6 F CA -0.680 57.085 58.000 -0.391 0.000 0.959 6 F CB 1.151 39.732 39.000 -0.699 0.000 1.305 6 F HN 0.962 nan 8.300 nan 0.000 0.443 7 G N 1.098 109.803 108.800 -0.159 0.000 2.719 7 G HA2 0.618 4.573 3.960 -0.008 0.000 0.298 7 G HA3 0.618 4.573 3.960 -0.008 0.000 0.298 7 G C -2.387 172.373 174.900 -0.234 0.000 1.433 7 G CA -0.710 44.312 45.100 -0.130 0.000 1.034 7 G HN 0.526 nan 8.290 nan 0.000 0.517 8 F N 2.861 122.776 119.950 -0.058 0.000 2.359 8 F HA 0.355 4.878 4.527 -0.007 0.000 0.370 8 F C -1.663 173.989 175.800 -0.245 0.000 1.077 8 F CA -2.072 55.777 58.000 -0.252 0.000 1.136 8 F CB 2.783 41.416 39.000 -0.613 0.000 1.387 8 F HN 0.300 nan 8.300 nan 0.000 0.468 9 P HA -0.053 nan 4.420 nan 0.000 0.218 9 P C 0.293 177.591 177.300 -0.003 0.000 1.149 9 P CA 1.275 64.383 63.100 0.013 0.000 0.817 9 P CB 0.268 31.974 31.700 0.009 0.000 0.785 10 T N -5.216 109.296 114.554 -0.070 0.000 2.754 10 T HA 0.543 4.888 4.350 -0.008 0.000 0.296 10 T C -1.289 173.306 174.700 -0.175 0.000 1.205 10 T CA -0.703 61.380 62.100 -0.028 0.000 1.009 10 T CB 0.849 69.761 68.868 0.074 0.000 1.368 10 T HN -0.304 nan 8.240 nan 0.000 0.509 11 F N 1.417 121.482 119.950 0.191 0.000 2.564 11 F HA 0.485 5.006 4.527 -0.009 0.000 0.361 11 F C -2.602 173.297 175.800 0.165 0.000 1.161 11 F CA -2.083 56.036 58.000 0.199 0.000 1.198 11 F CB 1.298 40.373 39.000 0.124 0.000 1.424 11 F HN 0.292 nan 8.300 nan 0.000 0.517 12 P HA 0.030 nan 4.420 nan 0.000 0.270 12 P C 0.867 178.293 177.300 0.211 0.000 1.223 12 P CA 0.191 63.413 63.100 0.203 0.000 0.785 12 P CB 0.861 32.656 31.700 0.157 0.000 0.923 13 S N 0.134 115.919 115.700 0.142 0.000 2.399 13 S HA -0.163 4.302 4.470 -0.008 0.000 0.231 13 S C 0.757 175.422 174.600 0.109 0.000 1.022 13 S CA 1.145 59.408 58.200 0.105 0.000 0.983 13 S CB -1.036 62.198 63.200 0.056 0.000 0.803 13 S HN 0.593 nan 8.310 nan 0.000 0.480 14 D N 2.112 122.582 120.400 0.116 0.000 2.619 14 D HA 0.193 4.828 4.640 -0.008 0.000 0.224 14 D C -0.239 176.157 176.300 0.159 0.000 1.133 14 D CA -0.289 53.777 54.000 0.110 0.000 1.017 14 D CB -0.168 40.681 40.800 0.082 0.000 1.077 14 D HN 0.171 nan 8.370 nan 0.000 0.503 15 Q N 1.130 121.057 119.800 0.212 0.000 2.259 15 Q HA 0.247 4.583 4.340 -0.008 0.000 0.246 15 Q C 0.729 176.854 176.000 0.208 0.000 0.920 15 Q CA -0.361 55.610 55.803 0.280 0.000 0.895 15 Q CB 2.193 31.185 28.738 0.423 0.000 1.220 15 Q HN 0.279 nan 8.270 nan 0.000 0.439 16 K N 0.810 121.310 120.400 0.166 0.000 2.474 16 K HA 0.180 4.495 4.320 -0.008 0.000 0.202 16 K C 0.244 176.853 176.600 0.016 0.000 1.248 16 K CA 0.199 56.536 56.287 0.084 0.000 0.946 16 K CB 0.742 33.273 32.500 0.051 0.000 1.102 16 K HN 0.396 nan 8.250 nan 0.000 0.541 17 N N 0.980 119.683 118.700 0.005 0.000 2.273 17 N HA 0.179 4.914 4.740 -0.008 0.000 0.231 17 N C -0.337 175.004 175.510 -0.282 0.000 1.134 17 N CA 0.086 53.003 53.050 -0.222 0.000 0.856 17 N CB 1.045 39.307 38.487 -0.375 0.000 1.068 17 N HN 0.062 nan 8.380 nan 0.000 0.510 18 L N 1.063 122.213 121.223 -0.121 0.000 2.329 18 L HA 0.549 4.885 4.340 -0.008 0.000 0.279 18 L C -0.094 176.556 176.870 -0.365 0.000 1.014 18 L CA -0.675 53.996 54.840 -0.281 0.000 0.814 18 L CB 2.232 44.024 42.059 -0.446 0.000 1.257 18 L HN -0.173 nan 8.230 nan 0.000 0.424 19 I N 2.882 123.236 120.570 -0.360 0.000 2.304 19 I HA 0.254 4.419 4.170 -0.008 0.000 0.291 19 I C -0.725 175.201 176.117 -0.318 0.000 1.018 19 I CA -0.189 60.977 61.300 -0.224 0.000 1.260 19 I CB 0.730 38.645 38.000 -0.142 0.000 1.390 19 I HN 0.324 nan 8.210 nan 0.000 0.475 20 F N 5.138 125.071 119.950 -0.029 0.000 2.408 20 F HA 0.434 4.956 4.527 -0.008 0.000 0.344 20 F C 0.415 176.196 175.800 -0.031 0.000 1.112 20 F CA -0.328 57.653 58.000 -0.033 0.000 1.096 20 F CB 1.073 40.051 39.000 -0.036 0.000 1.129 20 F HN 0.387 nan 8.300 nan 0.000 0.486 21 Q N 1.599 121.472 119.800 0.122 0.000 2.394 21 Q HA 0.622 4.958 4.340 -0.008 0.000 0.273 21 Q C 0.444 176.470 176.000 0.042 0.000 1.089 21 Q CA -0.596 55.242 55.803 0.058 0.000 0.812 21 Q CB 2.532 31.280 28.738 0.017 0.000 1.353 21 Q HN 0.892 nan 8.270 nan 0.000 0.438 22 G N 2.134 110.943 108.800 0.016 0.000 2.556 22 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.283 22 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.283 22 G C -0.081 174.821 174.900 0.005 0.000 1.177 22 G CA 0.328 45.427 45.100 -0.002 0.000 0.978 22 G HN 0.752 nan 8.290 nan 0.000 0.554 23 D N 1.957 122.355 120.400 -0.004 0.000 2.339 23 D HA 0.413 5.048 4.640 -0.008 0.000 0.217 23 D C 1.451 177.753 176.300 0.003 0.000 1.050 23 D CA 0.834 54.829 54.000 -0.008 0.000 0.856 23 D CB -0.070 40.721 40.800 -0.015 0.000 0.922 23 D HN 0.855 nan 8.370 nan 0.000 0.518 24 A N 1.549 124.395 122.820 0.043 0.000 2.511 24 A HA 0.266 4.581 4.320 -0.008 0.000 0.242 24 A C 0.488 178.105 177.584 0.055 0.000 1.069 24 A CA 0.288 52.380 52.037 0.092 0.000 0.763 24 A CB 0.112 19.220 19.000 0.180 0.000 1.001 24 A HN 0.248 nan 8.150 nan 0.000 0.498 25 Q N 1.367 121.157 119.800 -0.017 0.000 2.578 25 Q HA 0.589 4.924 4.340 -0.008 0.000 0.284 25 Q C -1.532 174.402 176.000 -0.110 0.000 0.960 25 Q CA -1.049 54.629 55.803 -0.209 0.000 0.809 25 Q CB 0.859 29.481 28.738 -0.193 0.000 1.462 25 Q HN 0.422 nan 8.270 nan 0.000 0.392 26 I N 1.592 122.068 120.570 -0.157 0.000 2.395 26 I HA 0.418 4.584 4.170 -0.008 0.000 0.289 26 I C -0.386 175.719 176.117 -0.020 0.000 1.023 26 I CA -0.104 61.178 61.300 -0.030 0.000 1.350 26 I CB 0.726 38.747 38.000 0.034 0.000 1.409 26 I HN 0.644 nan 8.210 nan 0.000 0.507 27 K N 5.466 125.876 120.400 0.017 0.000 2.565 27 K HA 0.275 4.590 4.320 -0.008 0.000 0.251 27 K C -0.653 175.977 176.600 0.051 0.000 0.956 27 K CA -0.767 55.534 56.287 0.022 0.000 0.809 27 K CB 1.696 34.201 32.500 0.009 0.000 1.267 27 K HN 0.492 nan 8.250 nan 0.000 0.438 28 N N 2.563 121.296 118.700 0.055 0.000 2.727 28 N HA -0.202 4.533 4.740 -0.008 0.000 0.251 28 N C -0.862 174.707 175.510 0.098 0.000 1.040 28 N CA 0.989 54.079 53.050 0.067 0.000 0.712 28 N CB -1.046 37.476 38.487 0.057 0.000 0.912 28 N HN 0.917 nan 8.380 nan 0.000 0.545 29 N N -2.728 116.045 118.700 0.123 0.000 2.708 29 N HA -0.223 4.512 4.740 -0.008 0.000 0.251 29 N C -0.218 175.446 175.510 0.256 0.000 1.123 29 N CA 1.560 54.718 53.050 0.180 0.000 0.739 29 N CB -0.843 37.731 38.487 0.145 0.000 1.113 29 N HN 0.833 nan 8.380 nan 0.000 0.561 30 A N -1.365 121.578 122.820 0.207 0.000 2.515 30 A HA 0.773 5.089 4.320 -0.008 0.000 0.296 30 A C -0.517 177.083 177.584 0.025 0.000 1.094 30 A CA -0.558 51.597 52.037 0.196 0.000 0.718 30 A CB 1.606 20.690 19.000 0.139 0.000 1.307 30 A HN 0.033 nan 8.150 nan 0.000 0.408 31 V N 2.466 122.264 119.914 -0.194 0.000 2.385 31 V HA 0.279 4.394 4.120 -0.008 0.000 0.269 31 V C -0.497 175.521 176.094 -0.127 0.000 1.043 31 V CA -0.410 61.729 62.300 -0.267 0.000 0.906 31 V CB 1.128 32.584 31.823 -0.612 0.000 0.995 31 V HN 0.769 nan 8.190 nan 0.000 0.467 32 Q N 4.927 124.697 119.800 -0.049 0.000 2.421 32 Q HA 0.383 4.719 4.340 -0.008 0.000 0.242 32 Q C 0.805 176.804 176.000 -0.001 0.000 1.024 32 Q CA -0.152 55.648 55.803 -0.005 0.000 0.891 32 Q CB 1.579 30.322 28.738 0.009 0.000 1.222 32 Q HN 0.694 nan 8.270 nan 0.000 0.483 33 L N 0.861 122.084 121.223 0.000 0.000 2.093 33 L HA -0.093 4.243 4.340 -0.008 0.000 0.208 33 L C 1.150 178.024 176.870 0.006 0.000 1.085 33 L CA 1.143 55.976 54.840 -0.012 0.000 0.755 33 L CB -0.167 41.863 42.059 -0.049 0.000 0.904 33 L HN 0.476 nan 8.230 nan 0.000 0.435 34 T N -2.587 112.004 114.554 0.061 0.000 2.895 34 T HA 0.273 4.618 4.350 -0.008 0.000 0.283 34 T C -0.245 174.489 174.700 0.056 0.000 1.014 34 T CA -0.921 61.218 62.100 0.065 0.000 1.037 34 T CB 2.258 71.224 68.868 0.163 0.000 1.006 34 T HN -0.036 nan 8.240 nan 0.000 0.468 35 K N 1.395 121.809 120.400 0.025 0.000 2.485 35 K HA 0.268 4.584 4.320 -0.008 0.000 0.277 35 K C -0.029 176.575 176.600 0.006 0.000 0.990 35 K CA -0.000 56.289 56.287 0.003 0.000 0.994 35 K CB 0.079 32.568 32.500 -0.018 0.000 0.906 35 K HN 0.948 nan 8.250 nan 0.000 0.488 36 T N 0.344 114.895 114.554 -0.004 0.000 2.896 36 T HA 0.297 4.642 4.350 -0.008 0.000 0.297 36 T C -0.647 174.041 174.700 -0.020 0.000 1.108 36 T CA -1.090 61.007 62.100 -0.005 0.000 1.004 36 T CB 1.405 70.280 68.868 0.012 0.000 1.159 36 T HN 0.658 nan 8.240 nan 0.000 0.499 37 D N 0.741 121.126 120.400 -0.025 0.000 2.447 37 D HA 0.339 4.975 4.640 -0.008 0.000 0.265 37 D C 1.371 177.661 176.300 -0.016 0.000 1.250 37 D CA -0.598 53.385 54.000 -0.028 0.000 1.046 37 D CB -0.098 40.681 40.800 -0.034 0.000 1.095 37 D HN 0.347 nan 8.370 nan 0.000 0.555 38 S N -0.595 115.096 115.700 -0.016 0.000 2.387 38 S HA -0.188 4.278 4.470 -0.008 0.000 0.230 38 S C 1.332 175.930 174.600 -0.004 0.000 1.035 38 S CA 1.286 59.479 58.200 -0.010 0.000 1.014 38 S CB -0.730 62.464 63.200 -0.011 0.000 0.836 38 S HN 0.664 nan 8.310 nan 0.000 0.466 39 N N 0.645 119.344 118.700 -0.002 0.000 2.383 39 N HA 0.137 4.872 4.740 -0.008 0.000 0.192 39 N C 1.060 176.576 175.510 0.010 0.000 1.141 39 N CA 0.813 53.866 53.050 0.005 0.000 0.851 39 N CB 0.066 38.556 38.487 0.005 0.000 0.976 39 N HN 0.468 nan 8.380 nan 0.000 0.465 40 G N 0.551 109.356 108.800 0.008 0.000 2.159 40 G HA2 -0.285 3.671 3.960 -0.008 0.000 0.256 40 G HA3 -0.285 3.671 3.960 -0.008 0.000 0.256 40 G C -0.436 174.479 174.900 0.024 0.000 0.977 40 G CA -0.189 44.921 45.100 0.016 0.000 0.652 40 G HN 0.542 nan 8.290 nan 0.000 0.531 41 N N 2.354 121.066 118.700 0.020 0.000 2.529 41 N HA 0.413 5.149 4.740 -0.008 0.000 0.278 41 N C -2.248 173.279 175.510 0.028 0.000 1.146 41 N CA -1.232 51.840 53.050 0.036 0.000 0.980 41 N CB 1.388 39.896 38.487 0.034 0.000 1.124 41 N HN 0.165 nan 8.380 nan 0.000 0.458 42 P HA -0.011 nan 4.420 nan 0.000 0.269 42 P C -0.564 176.674 177.300 -0.104 0.000 1.209 42 P CA -0.112 63.041 63.100 0.089 0.000 0.776 42 P CB 0.961 32.808 31.700 0.245 0.000 0.876 43 V N -1.124 118.690 119.914 -0.167 0.000 3.046 43 V HA 0.876 4.992 4.120 -0.008 0.000 0.316 43 V C -0.112 175.795 176.094 -0.312 0.000 1.104 43 V CA -1.335 60.736 62.300 -0.382 0.000 1.006 43 V CB 1.277 32.978 31.823 -0.204 0.000 1.058 43 V HN 0.719 nan 8.190 nan 0.000 0.440 44 A N 1.188 123.783 122.820 -0.376 0.000 2.272 44 A HA 0.679 4.995 4.320 -0.008 0.000 0.275 44 A C 0.781 178.332 177.584 -0.054 0.000 1.096 44 A CA 0.247 52.221 52.037 -0.106 0.000 0.822 44 A CB 0.016 18.981 19.000 -0.058 0.000 1.088 44 A HN 2.200 nan 8.150 nan 0.000 0.495 45 S N -0.768 114.925 115.700 -0.011 0.000 3.527 45 S HA -0.101 4.364 4.470 -0.008 0.000 0.409 45 S C -0.086 174.501 174.600 -0.021 0.000 0.900 45 S CA 1.095 59.284 58.200 -0.017 0.000 1.320 45 S CB -1.624 61.561 63.200 -0.025 0.000 0.915 45 S HN 1.671 nan 8.310 nan 0.000 0.575 46 T N 0.718 115.265 114.554 -0.012 0.000 2.956 46 T HA 0.645 4.990 4.350 -0.008 0.000 0.312 46 T C -0.876 173.805 174.700 -0.031 0.000 1.151 46 T CA -0.439 61.650 62.100 -0.018 0.000 1.024 46 T CB 1.540 70.404 68.868 -0.006 0.000 1.140 46 T HN 0.330 nan 8.240 nan 0.000 0.473 47 V N 2.706 122.595 119.914 -0.043 0.000 2.841 47 V HA 0.967 5.082 4.120 -0.008 0.000 0.310 47 V C 0.413 176.472 176.094 -0.058 0.000 1.090 47 V CA -0.487 61.772 62.300 -0.068 0.000 0.930 47 V CB 1.999 33.779 31.823 -0.070 0.000 1.014 47 V HN 1.232 nan 8.190 nan 0.000 0.425 48 G N 3.216 111.971 108.800 -0.074 0.000 2.742 48 G HA2 0.795 4.751 3.960 -0.008 0.000 0.296 48 G HA3 0.795 4.751 3.960 -0.008 0.000 0.296 48 G C -1.571 173.300 174.900 -0.048 0.000 1.436 48 G CA -0.801 44.275 45.100 -0.040 0.000 0.928 48 G HN 0.608 nan 8.290 nan 0.000 0.520 49 R N -0.104 120.390 120.500 -0.010 0.000 2.739 49 R HA 0.691 5.026 4.340 -0.008 0.000 0.271 49 R C -0.937 175.364 176.300 0.001 0.000 1.010 49 R CA -0.956 55.151 56.100 0.011 0.000 0.897 49 R CB 2.496 32.813 30.300 0.028 0.000 1.236 49 R HN 0.739 nan 8.270 nan 0.000 0.466 50 I N -1.229 119.325 120.570 -0.026 0.000 2.769 50 I HA 0.648 4.814 4.170 -0.008 0.000 0.298 50 I C -1.288 174.758 176.117 -0.119 0.000 1.128 50 I CA -1.165 60.028 61.300 -0.177 0.000 1.031 50 I CB 2.204 40.008 38.000 -0.326 0.000 1.235 50 I HN 0.361 nan 8.210 nan 0.000 0.423 51 L N 4.020 125.156 121.223 -0.146 0.000 2.409 51 L HA 0.515 4.851 4.340 -0.008 0.000 0.262 51 L C -0.990 175.887 176.870 0.011 0.000 0.992 51 L CA -0.665 54.123 54.840 -0.087 0.000 0.817 51 L CB 2.631 44.608 42.059 -0.136 0.000 1.350 51 L HN 0.550 nan 8.230 nan 0.000 0.411 52 F N 0.783 120.724 119.950 -0.015 0.000 2.429 52 F HA 0.125 4.647 4.527 -0.008 0.000 0.348 52 F C 1.517 177.240 175.800 -0.128 0.000 1.109 52 F CA 0.255 58.187 58.000 -0.113 0.000 1.232 52 F CB 1.588 40.405 39.000 -0.305 0.000 1.157 52 F HN 0.644 nan 8.300 nan 0.000 0.564 53 S N 4.165 119.402 115.700 -0.772 0.000 2.368 53 S HA 0.020 4.485 4.470 -0.008 0.000 0.225 53 S C 1.041 175.434 174.600 -0.345 0.000 1.030 53 S CA 0.401 58.304 58.200 -0.495 0.000 0.999 53 S CB -0.814 62.095 63.200 -0.484 0.000 0.844 53 S HN 0.823 nan 8.310 nan 0.000 0.459 54 A N 2.087 124.659 122.820 -0.413 0.000 2.477 54 A HA 0.367 4.683 4.320 -0.008 0.000 0.246 54 A C 0.243 177.909 177.584 0.137 0.000 1.078 54 A CA -0.444 51.577 52.037 -0.028 0.000 0.770 54 A CB 0.023 19.133 19.000 0.182 0.000 1.011 54 A HN 0.620 nan 8.150 nan 0.000 0.494 55 Q N 0.733 120.611 119.800 0.130 0.000 2.340 55 Q HA 0.425 4.760 4.340 -0.008 0.000 0.249 55 Q C -0.716 175.522 176.000 0.397 0.000 0.957 55 Q CA -0.369 55.569 55.803 0.225 0.000 0.882 55 Q CB 1.451 30.300 28.738 0.185 0.000 1.235 55 Q HN 0.521 nan 8.270 nan 0.000 0.439 56 V N 1.815 121.922 119.914 0.322 0.000 2.427 56 V HA 0.099 4.214 4.120 -0.008 0.000 0.286 56 V C -0.303 175.856 176.094 0.107 0.000 1.034 56 V CA -0.523 61.930 62.300 0.256 0.000 0.893 56 V CB 1.166 33.098 31.823 0.181 0.000 0.982 56 V HN 0.740 nan 8.190 nan 0.000 0.452 57 H N 4.099 122.983 119.070 -0.311 0.000 2.969 57 H HA 0.170 4.723 4.556 -0.006 0.000 0.269 57 H C 0.759 175.867 175.328 -0.368 0.000 1.223 57 H CA -0.685 54.829 56.048 -0.890 0.000 1.400 57 H CB 1.002 30.043 29.762 -1.201 0.000 1.500 57 H HN 0.621 nan 8.280 nan 0.000 0.486 58 L N 7.070 128.235 121.223 -0.098 0.000 2.109 58 L HA 0.028 4.363 4.340 -0.008 0.000 0.207 58 L C -0.082 176.885 176.870 0.160 0.000 1.086 58 L CA 0.893 55.792 54.840 0.099 0.000 0.760 58 L CB 0.047 42.238 42.059 0.219 0.000 0.910 58 L HN 0.619 nan 8.230 nan 0.000 0.437 59 W N -1.275 119.883 121.300 -0.236 0.000 3.146 59 W HA 0.484 5.141 4.660 -0.004 0.000 0.319 59 W C -1.213 175.093 176.519 -0.356 0.000 1.258 59 W CA -0.987 56.207 57.345 -0.252 0.000 1.189 59 W CB 0.566 29.974 29.460 -0.087 0.000 1.412 59 W HN -0.080 nan 8.180 nan 0.000 0.567 60 E N 2.234 122.344 120.200 -0.150 0.000 2.216 60 E HA 0.167 4.512 4.350 -0.008 0.000 0.260 60 E C 0.660 177.298 176.600 0.064 0.000 0.880 60 E CA -0.343 55.932 56.400 -0.209 0.000 0.765 60 E CB 2.409 31.931 29.700 -0.296 0.000 1.174 60 E HN 0.542 nan 8.360 nan 0.000 0.417 61 K N 2.220 122.643 120.400 0.038 0.000 2.097 61 K HA -0.151 4.164 4.320 -0.008 0.000 0.206 61 K C 1.719 178.403 176.600 0.141 0.000 1.049 61 K CA 2.015 58.424 56.287 0.203 0.000 0.933 61 K CB 0.090 32.678 32.500 0.146 0.000 0.717 61 K HN 0.506 nan 8.250 nan 0.000 0.442 62 S N 0.105 115.859 115.700 0.090 0.000 2.355 62 S HA -0.139 4.327 4.470 -0.008 0.000 0.222 62 S C 2.031 176.692 174.600 0.101 0.000 1.031 62 S CA 1.497 59.751 58.200 0.089 0.000 0.993 62 S CB -0.440 62.808 63.200 0.079 0.000 0.859 62 S HN 0.418 nan 8.310 nan 0.000 0.453 63 S N 0.263 116.020 115.700 0.094 0.000 2.558 63 S HA 0.261 4.726 4.470 -0.008 0.000 0.217 63 S C 0.977 175.670 174.600 0.156 0.000 0.975 63 S CA 0.666 58.947 58.200 0.135 0.000 0.912 63 S CB -0.260 62.992 63.200 0.087 0.000 0.776 63 S HN 1.012 nan 8.310 nan 0.000 0.526 64 S N 0.465 116.241 115.700 0.127 0.000 3.490 64 S HA -0.180 4.285 4.470 -0.008 0.000 0.301 64 S C 0.096 174.754 174.600 0.097 0.000 1.233 64 S CA 0.311 58.593 58.200 0.138 0.000 0.914 64 S CB -1.605 61.678 63.200 0.138 0.000 1.047 64 S HN 0.798 nan 8.310 nan 0.000 0.602 65 R N 0.055 120.560 120.500 0.008 0.000 2.500 65 R HA 0.699 5.034 4.340 -0.008 0.000 0.277 65 R C -0.387 175.907 176.300 -0.009 0.000 1.026 65 R CA -0.441 55.593 56.100 -0.110 0.000 1.058 65 R CB 1.497 31.575 30.300 -0.370 0.000 1.078 65 R HN 0.165 nan 8.270 nan 0.000 0.509 66 V N 1.202 121.114 119.914 -0.004 0.000 2.760 66 V HA 0.468 4.583 4.120 -0.008 0.000 0.309 66 V C -0.301 175.840 176.094 0.078 0.000 1.077 66 V CA -1.053 61.307 62.300 0.100 0.000 0.910 66 V CB 1.882 33.787 31.823 0.137 0.000 1.008 66 V HN 0.950 nan 8.190 nan 0.000 0.424 67 A N 3.724 126.630 122.820 0.145 0.000 2.340 67 A HA 0.672 4.987 4.320 -0.008 0.000 0.268 67 A C 0.142 177.887 177.584 0.268 0.000 1.100 67 A CA -0.420 51.707 52.037 0.151 0.000 0.803 67 A CB 0.289 19.383 19.000 0.157 0.000 1.043 67 A HN 0.971 nan 8.150 nan 0.000 0.488 68 N N -0.082 118.702 118.700 0.139 0.000 2.472 68 N HA 0.713 5.448 4.740 -0.008 0.000 0.289 68 N C -0.956 174.643 175.510 0.150 0.000 1.156 68 N CA -0.342 52.742 53.050 0.057 0.000 0.940 68 N CB 1.378 39.816 38.487 -0.082 0.000 1.200 68 N HN 0.675 nan 8.380 nan 0.000 0.511 69 F N -2.280 117.708 119.950 0.064 0.000 2.668 69 F HA 0.520 5.043 4.527 -0.007 0.000 0.309 69 F C -1.238 174.478 175.800 -0.139 0.000 1.117 69 F CA -0.976 56.946 58.000 -0.129 0.000 0.951 69 F CB 1.492 40.447 39.000 -0.075 0.000 1.323 69 F HN 0.593 nan 8.300 nan 0.000 0.451 70 Q N 1.935 121.707 119.800 -0.047 0.000 2.271 70 Q HA 0.591 4.927 4.340 -0.008 0.000 0.268 70 Q C -1.981 173.982 176.000 -0.062 0.000 1.021 70 Q CA -0.578 55.208 55.803 -0.028 0.000 0.802 70 Q CB 2.260 30.936 28.738 -0.104 0.000 1.282 70 Q HN 0.962 nan 8.270 nan 0.000 0.431 71 S N 3.306 119.088 115.700 0.137 0.000 2.605 71 S HA 0.374 4.840 4.470 -0.008 0.000 0.308 71 S C -1.489 173.253 174.600 0.237 0.000 1.113 71 S CA -0.438 57.914 58.200 0.253 0.000 1.049 71 S CB 1.503 64.784 63.200 0.135 0.000 1.001 71 S HN 0.681 nan 8.310 nan 0.000 0.480 72 Q N 4.228 124.222 119.800 0.323 0.000 2.333 72 Q HA 0.714 5.049 4.340 -0.008 0.000 0.267 72 Q C -1.426 174.849 176.000 0.459 0.000 1.012 72 Q CA -0.772 55.145 55.803 0.191 0.000 0.824 72 Q CB 0.971 29.767 28.738 0.095 0.000 1.290 72 Q HN 0.705 nan 8.270 nan 0.000 0.449 73 F N -0.145 119.964 119.950 0.266 0.000 2.713 73 F HA 0.765 5.288 4.527 -0.008 0.000 0.311 73 F C -1.412 174.486 175.800 0.164 0.000 1.141 73 F CA -0.966 57.203 58.000 0.282 0.000 0.939 73 F CB 1.186 40.375 39.000 0.315 0.000 1.325 73 F HN 0.394 nan 8.300 nan 0.000 0.453 74 S N 1.081 117.011 115.700 0.383 0.000 2.541 74 S HA 0.911 5.377 4.470 -0.008 0.000 0.280 74 S C -1.317 173.455 174.600 0.286 0.000 1.112 74 S CA -0.624 57.688 58.200 0.187 0.000 0.925 74 S CB 2.029 65.280 63.200 0.085 0.000 1.067 74 S HN 1.432 nan 8.310 nan 0.000 0.479 75 F N -0.794 119.201 119.950 0.075 0.000 2.685 75 F HA 0.917 5.439 4.527 -0.008 0.000 0.315 75 F C -0.820 175.025 175.800 0.074 0.000 1.126 75 F CA -0.761 57.267 58.000 0.046 0.000 0.950 75 F CB 1.258 40.255 39.000 -0.005 0.000 1.360 75 F HN 0.842 nan 8.300 nan 0.000 0.469 76 S N 1.305 117.144 115.700 0.232 0.000 2.549 76 S HA 0.861 5.327 4.470 -0.008 0.000 0.280 76 S C -1.650 173.099 174.600 0.248 0.000 1.109 76 S CA -0.861 57.427 58.200 0.147 0.000 0.905 76 S CB 1.828 65.081 63.200 0.089 0.000 1.081 76 S HN 0.879 nan 8.310 nan 0.000 0.477 77 L N 1.194 122.539 121.223 0.202 0.000 2.365 77 L HA 0.900 5.235 4.340 -0.008 0.000 0.273 77 L C -0.009 176.894 176.870 0.055 0.000 1.000 77 L CA -0.754 54.158 54.840 0.119 0.000 0.819 77 L CB 1.848 44.015 42.059 0.180 0.000 1.284 77 L HN 0.998 nan 8.230 nan 0.000 0.418 78 K N 1.085 121.493 120.400 0.013 0.000 2.464 78 K HA 0.829 5.144 4.320 -0.008 0.000 0.253 78 K C -1.060 175.546 176.600 0.010 0.000 0.933 78 K CA -0.635 55.662 56.287 0.017 0.000 0.801 78 K CB 2.227 34.745 32.500 0.030 0.000 1.271 78 K HN 0.540 nan 8.250 nan 0.000 0.430 79 S N 1.819 117.523 115.700 0.007 0.000 2.535 79 S HA 0.614 5.079 4.470 -0.008 0.000 0.272 79 S C -2.293 172.306 174.600 -0.001 0.000 1.149 79 S CA -0.728 57.474 58.200 0.003 0.000 0.888 79 S CB 1.945 65.111 63.200 -0.057 0.000 1.110 79 S HN 0.423 nan 8.310 nan 0.000 0.463 80 P HA 0.063 nan 4.420 nan 0.000 0.220 80 P C 0.558 177.849 177.300 -0.014 0.000 1.148 80 P CA 0.719 63.834 63.100 0.025 0.000 0.803 80 P CB 0.133 31.879 31.700 0.077 0.000 0.782 81 L N -2.204 118.977 121.223 -0.070 0.000 2.656 81 L HA 0.162 4.498 4.340 -0.008 0.000 0.149 81 L C 1.823 178.656 176.870 -0.062 0.000 1.500 81 L CA 0.653 55.437 54.840 -0.094 0.000 2.484 81 L CB -0.878 41.058 42.059 -0.205 0.000 2.776 81 L HN -0.142 nan 8.230 nan 0.000 0.674 82 S N -2.541 113.122 115.700 -0.062 0.000 2.660 82 S HA 0.104 4.570 4.470 -0.008 0.000 0.262 82 S C 0.584 175.175 174.600 -0.015 0.000 1.006 82 S CA -0.365 57.816 58.200 -0.033 0.000 1.174 82 S CB -0.132 63.055 63.200 -0.022 0.000 0.939 82 S HN 0.559 nan 8.310 nan 0.000 0.438 83 N N 2.556 121.246 118.700 -0.016 0.000 2.623 83 N HA 0.252 4.987 4.740 -0.008 0.000 0.263 83 N C 0.498 176.040 175.510 0.054 0.000 1.218 83 N CA -0.025 53.052 53.050 0.044 0.000 0.949 83 N CB 0.405 38.929 38.487 0.063 0.000 1.270 83 N HN 0.439 nan 8.380 nan 0.000 0.507 84 G N 0.416 109.220 108.800 0.008 0.000 2.474 84 G HA2 0.368 4.323 3.960 -0.008 0.000 0.233 84 G HA3 0.368 4.323 3.960 -0.008 0.000 0.233 84 G C -0.289 174.672 174.900 0.102 0.000 1.278 84 G CA -0.230 44.862 45.100 -0.014 0.000 0.861 84 G HN 0.313 nan 8.290 nan 0.000 0.567 85 A N 1.248 124.107 122.820 0.066 0.000 2.566 85 A HA 0.705 5.020 4.320 -0.008 0.000 0.292 85 A C 0.271 177.997 177.584 0.237 0.000 1.112 85 A CA -0.559 51.556 52.037 0.132 0.000 0.707 85 A CB 1.465 20.355 19.000 -0.184 0.000 1.302 85 A HN 0.526 nan 8.150 nan 0.000 0.409 86 D N -0.420 120.156 120.400 0.293 0.000 2.423 86 D HA 0.393 5.028 4.640 -0.008 0.000 0.212 86 D C 0.716 177.212 176.300 0.326 0.000 1.060 86 D CA 1.530 55.677 54.000 0.246 0.000 0.872 86 D CB 1.250 42.132 40.800 0.137 0.000 1.012 86 D HN 1.169 nan 8.370 nan 0.000 0.503 87 G N 0.965 110.010 108.800 0.409 0.000 2.359 87 G HA2 0.145 4.101 3.960 -0.008 0.000 0.314 87 G HA3 0.145 4.101 3.960 -0.008 0.000 0.314 87 G C -1.893 173.093 174.900 0.143 0.000 1.364 87 G CA -0.773 44.540 45.100 0.354 0.000 0.978 87 G HN 0.091 nan 8.290 nan 0.000 0.615 88 I N -0.021 120.631 120.570 0.137 0.000 2.785 88 I HA 0.865 5.030 4.170 -0.008 0.000 0.302 88 I C -0.193 175.965 176.117 0.068 0.000 1.069 88 I CA -0.964 60.316 61.300 -0.033 0.000 1.045 88 I CB 1.985 39.830 38.000 -0.257 0.000 1.236 88 I HN 1.580 nan 8.210 nan 0.000 0.429 89 A N 5.453 128.306 122.820 0.054 0.000 2.520 89 A HA 0.586 4.901 4.320 -0.008 0.000 0.298 89 A C -1.699 175.938 177.584 0.089 0.000 1.051 89 A CA -0.416 51.699 52.037 0.130 0.000 0.690 89 A CB 1.193 20.205 19.000 0.020 0.000 1.281 89 A HN 0.620 nan 8.150 nan 0.000 0.402 90 F N 3.526 123.422 119.950 -0.090 0.000 2.404 90 F HA 0.745 5.267 4.527 -0.009 0.000 0.345 90 F C -0.799 174.912 175.800 -0.149 0.000 1.110 90 F CA -1.377 56.298 58.000 -0.542 0.000 1.130 90 F CB 0.580 39.295 39.000 -0.476 0.000 1.129 90 F HN 0.575 nan 8.300 nan 0.000 0.500 91 F N 5.339 124.559 119.950 -1.217 0.000 2.629 91 F HA 0.825 5.349 4.527 -0.006 0.000 0.316 91 F C -1.930 173.317 175.800 -0.921 0.000 1.081 91 F CA -2.113 55.363 58.000 -0.873 0.000 0.954 91 F CB 1.034 39.730 39.000 -0.506 0.000 1.337 91 F HN 0.276 nan 8.300 nan 0.000 0.474 92 I N 2.055 122.283 120.570 -0.569 0.000 2.498 92 I HA 0.833 4.999 4.170 -0.008 0.000 0.290 92 I C -0.484 175.499 176.117 -0.223 0.000 1.032 92 I CA -0.895 60.100 61.300 -0.508 0.000 1.073 92 I CB 1.637 39.414 38.000 -0.373 0.000 1.251 92 I HN 1.070 nan 8.210 nan 0.000 0.426 93 A N 6.498 129.195 122.820 -0.205 0.000 2.581 93 A HA 0.848 5.164 4.320 -0.008 0.000 0.290 93 A C -3.007 174.548 177.584 -0.048 0.000 1.119 93 A CA -1.534 50.469 52.037 -0.057 0.000 0.670 93 A CB 1.394 20.433 19.000 0.065 0.000 1.280 93 A HN 0.381 nan 8.150 nan 0.000 0.425 94 P HA 0.176 nan 4.420 nan 0.000 0.268 94 P C -2.001 175.291 177.300 -0.014 0.000 1.208 94 P CA -0.555 62.549 63.100 0.006 0.000 0.777 94 P CB 0.251 31.957 31.700 0.010 0.000 0.875 95 P HA -0.190 nan 4.420 nan 0.000 0.217 95 P C 0.549 177.825 177.300 -0.039 0.000 1.148 95 P CA 1.541 64.624 63.100 -0.027 0.000 0.828 95 P CB -0.216 31.470 31.700 -0.023 0.000 0.783 96 D N -2.569 117.812 120.400 -0.032 0.000 2.325 96 D HA -0.008 4.627 4.640 -0.008 0.000 0.225 96 D C 0.303 176.587 176.300 -0.027 0.000 1.096 96 D CA 0.036 54.016 54.000 -0.034 0.000 0.844 96 D CB -1.331 39.449 40.800 -0.033 0.000 0.925 96 D HN -0.029 nan 8.370 nan 0.000 0.513 97 T N 0.514 115.057 114.554 -0.019 0.000 2.946 97 T HA 0.304 4.649 4.350 -0.008 0.000 0.311 97 T C 0.170 174.864 174.700 -0.011 0.000 1.063 97 T CA 0.381 62.475 62.100 -0.009 0.000 1.139 97 T CB 0.316 69.208 68.868 0.040 0.000 0.994 97 T HN 0.436 nan 8.240 nan 0.000 0.547 98 T N 2.235 116.768 114.554 -0.035 0.000 2.865 98 T HA 0.570 4.915 4.350 -0.008 0.000 0.294 98 T C 0.002 174.657 174.700 -0.075 0.000 1.119 98 T CA -1.022 61.054 62.100 -0.041 0.000 1.007 98 T CB 0.719 69.564 68.868 -0.037 0.000 1.225 98 T HN 0.565 nan 8.240 nan 0.000 0.515 99 I N 2.562 123.087 120.570 -0.075 0.000 2.581 99 I HA 0.194 4.360 4.170 -0.008 0.000 0.285 99 I C -2.045 174.019 176.117 -0.090 0.000 1.129 99 I CA -1.518 59.720 61.300 -0.103 0.000 1.397 99 I CB 0.098 38.048 38.000 -0.083 0.000 1.399 99 I HN 0.464 nan 8.210 nan 0.000 0.537 100 P HA 0.014 nan 4.420 nan 0.000 0.271 100 P C -0.245 177.022 177.300 -0.056 0.000 1.216 100 P CA -0.212 62.840 63.100 -0.080 0.000 0.776 100 P CB 0.658 32.300 31.700 -0.096 0.000 0.881 101 S N 2.399 118.076 115.700 -0.039 0.000 2.525 101 S HA 0.320 4.786 4.470 -0.008 0.000 0.285 101 S C 1.337 175.925 174.600 -0.020 0.000 1.283 101 S CA 0.812 58.995 58.200 -0.027 0.000 1.072 101 S CB -1.215 61.973 63.200 -0.020 0.000 0.867 101 S HN 0.897 nan 8.310 nan 0.000 0.492 102 G N 3.304 112.094 108.800 -0.017 0.000 2.176 102 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.252 102 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.252 102 G C 0.517 175.416 174.900 -0.002 0.000 1.024 102 G CA 0.595 45.691 45.100 -0.005 0.000 0.755 102 G HN 1.532 nan 8.290 nan 0.000 0.507 103 S N -0.690 114.999 115.700 -0.020 0.000 2.660 103 S HA 0.543 5.009 4.470 -0.008 0.000 0.227 103 S C 1.448 176.037 174.600 -0.019 0.000 0.948 103 S CA 0.638 58.825 58.200 -0.022 0.000 0.948 103 S CB 0.648 63.809 63.200 -0.065 0.000 0.779 103 S HN 1.448 nan 8.310 nan 0.000 0.487 104 G N 0.665 109.459 108.800 -0.010 0.000 2.611 104 G HA2 0.482 4.438 3.960 -0.008 0.000 0.273 104 G HA3 0.482 4.438 3.960 -0.008 0.000 0.273 104 G C 0.924 175.838 174.900 0.022 0.000 1.305 104 G CA -0.122 44.973 45.100 -0.009 0.000 1.010 104 G HN 1.099 nan 8.290 nan 0.000 0.509 105 G N -0.408 108.400 108.800 0.013 0.000 2.622 105 G HA2 -0.047 3.909 3.960 -0.008 0.000 0.307 105 G HA3 -0.047 3.909 3.960 -0.008 0.000 0.307 105 G C 1.575 176.534 174.900 0.097 0.000 1.226 105 G CA 1.136 46.254 45.100 0.031 0.000 0.997 105 G HN 1.841 nan 8.290 nan 0.000 0.551 106 G N -0.216 108.702 108.800 0.196 0.000 2.535 106 G HA2 0.197 4.153 3.960 -0.008 0.000 0.218 106 G HA3 0.197 4.153 3.960 -0.008 0.000 0.218 106 G C 1.629 176.731 174.900 0.338 0.000 1.122 106 G CA 1.135 46.456 45.100 0.369 0.000 0.769 106 G HN 0.685 nan 8.290 nan 0.000 0.549 107 L N -0.161 121.169 121.223 0.177 0.000 2.591 107 L HA 0.293 4.628 4.340 -0.008 0.000 0.228 107 L C 1.129 178.035 176.870 0.061 0.000 1.133 107 L CA -0.140 54.738 54.840 0.064 0.000 0.880 107 L CB -0.147 41.932 42.059 0.035 0.000 1.033 107 L HN 0.138 nan 8.230 nan 0.000 0.450 108 L N 0.285 121.530 121.223 0.038 0.000 4.312 108 L HA -0.326 4.010 4.340 -0.008 0.000 0.427 108 L C 1.204 177.988 176.870 -0.144 0.000 1.149 108 L CA 0.451 55.266 54.840 -0.042 0.000 0.978 108 L CB -2.448 39.599 42.059 -0.019 0.000 1.963 108 L HN 0.569 nan 8.230 nan 0.000 0.970 109 G N -1.024 107.697 108.800 -0.132 0.000 2.148 109 G HA2 -0.322 3.633 3.960 -0.008 0.000 0.254 109 G HA3 -0.322 3.633 3.960 -0.008 0.000 0.254 109 G C 0.586 175.286 174.900 -0.333 0.000 0.981 109 G CA 0.489 45.469 45.100 -0.199 0.000 0.670 109 G HN 0.421 nan 8.290 nan 0.000 0.528 110 L N -2.164 118.847 121.223 -0.354 0.000 2.537 110 L HA 0.489 4.824 4.340 -0.008 0.000 0.224 110 L C 0.627 177.023 176.870 -0.790 0.000 1.065 110 L CA 0.223 54.658 54.840 -0.675 0.000 0.860 110 L CB 0.214 41.783 42.059 -0.817 0.000 1.086 110 L HN 0.149 nan 8.230 nan 0.000 0.482 111 F N -0.355 119.463 119.950 -0.221 0.000 2.593 111 F HA 0.664 5.187 4.527 -0.006 0.000 0.320 111 F C 0.337 176.047 175.800 -0.149 0.000 1.060 111 F CA -1.167 56.720 58.000 -0.188 0.000 0.940 111 F CB 1.177 40.040 39.000 -0.227 0.000 1.268 111 F HN -0.304 nan 8.300 nan 0.000 0.475 112 A N 2.229 125.096 122.820 0.077 0.000 2.327 112 A HA 0.552 4.867 4.320 -0.008 0.000 0.283 112 A C -2.000 175.594 177.584 0.018 0.000 1.127 112 A CA -1.433 50.617 52.037 0.022 0.000 0.810 112 A CB 0.454 19.457 19.000 0.005 0.000 1.066 112 A HN 0.601 nan 8.150 nan 0.000 0.492 113 P HA -0.182 nan 4.420 nan 0.000 0.216 113 P C 1.650 178.949 177.300 -0.001 0.000 1.157 113 P CA 2.208 65.312 63.100 0.007 0.000 0.880 113 P CB 0.160 31.876 31.700 0.027 0.000 0.791 114 G N -1.620 107.182 108.800 0.004 0.000 2.471 114 G HA2 -0.165 3.790 3.960 -0.008 0.000 0.219 114 G HA3 -0.165 3.790 3.960 -0.008 0.000 0.219 114 G C 1.007 175.902 174.900 -0.007 0.000 1.125 114 G CA 1.543 46.644 45.100 0.002 0.000 0.775 114 G HN 0.424 nan 8.290 nan 0.000 0.548 115 T N -3.580 110.968 114.554 -0.010 0.000 3.231 115 T HA 0.596 4.942 4.350 -0.008 0.000 0.292 115 T C 1.983 176.658 174.700 -0.040 0.000 1.001 115 T CA 0.829 62.922 62.100 -0.013 0.000 0.920 115 T CB 0.790 69.666 68.868 0.013 0.000 1.140 115 T HN 0.197 nan 8.240 nan 0.000 0.525 116 A N 2.085 124.840 122.820 -0.108 0.000 1.986 116 A HA -0.115 4.200 4.320 -0.008 0.000 0.220 116 A C 2.070 179.365 177.584 -0.482 0.000 1.171 116 A CA 1.299 53.145 52.037 -0.319 0.000 0.640 116 A CB -0.460 18.277 19.000 -0.439 0.000 0.811 116 A HN 0.639 nan 8.150 nan 0.000 0.451 117 Q N -0.985 118.646 119.800 -0.282 0.000 2.179 117 Q HA 0.119 4.454 4.340 -0.008 0.000 0.213 117 Q C -0.277 175.645 176.000 -0.129 0.000 0.833 117 Q CA -0.360 55.298 55.803 -0.240 0.000 0.990 117 Q CB 0.303 28.946 28.738 -0.159 0.000 1.132 117 Q HN 0.501 nan 8.270 nan 0.000 0.493 118 N N 1.492 120.138 118.700 -0.090 0.000 2.558 118 N HA 0.008 4.744 4.740 -0.008 0.000 0.233 118 N C 0.854 176.352 175.510 -0.020 0.000 1.038 118 N CA 0.226 53.252 53.050 -0.039 0.000 0.934 118 N CB 1.244 39.719 38.487 -0.019 0.000 1.175 118 N HN 0.148 nan 8.380 nan 0.000 0.512 119 T N -0.517 114.024 114.554 -0.021 0.000 2.881 119 T HA -0.167 4.178 4.350 -0.008 0.000 0.270 119 T C 1.649 176.360 174.700 0.018 0.000 1.068 119 T CA 1.534 63.635 62.100 0.001 0.000 1.131 119 T CB -0.243 68.623 68.868 -0.003 0.000 0.871 119 T HN 0.409 nan 8.240 nan 0.000 0.479 120 S N 0.821 116.529 115.700 0.014 0.000 2.603 120 S HA 0.494 4.959 4.470 -0.008 0.000 0.220 120 S C 1.849 176.461 174.600 0.021 0.000 0.967 120 S CA 0.075 58.286 58.200 0.019 0.000 0.920 120 S CB -0.234 62.974 63.200 0.015 0.000 0.773 120 S HN 0.707 nan 8.310 nan 0.000 0.529 121 A N 1.067 123.901 122.820 0.023 0.000 2.390 121 A HA 0.403 4.718 4.320 -0.008 0.000 0.232 121 A C 0.452 178.055 177.584 0.033 0.000 1.233 121 A CA -0.516 51.535 52.037 0.024 0.000 0.907 121 A CB 0.136 19.148 19.000 0.019 0.000 0.967 121 A HN 0.446 nan 8.150 nan 0.000 0.512 122 N N -0.123 118.605 118.700 0.047 0.000 2.380 122 N HA 0.438 5.174 4.740 -0.008 0.000 0.290 122 N C -1.180 174.351 175.510 0.035 0.000 1.236 122 N CA -0.331 52.749 53.050 0.050 0.000 0.780 122 N CB 1.309 39.880 38.487 0.140 0.000 1.438 122 N HN 0.199 nan 8.380 nan 0.000 0.491 123 Q N 1.099 120.902 119.800 0.004 0.000 3.090 123 Q HA 0.458 4.794 4.340 -0.008 0.000 0.241 123 Q C -1.629 174.359 176.000 -0.021 0.000 0.958 123 Q CA -0.325 55.484 55.803 0.010 0.000 0.715 123 Q CB 1.854 30.604 28.738 0.021 0.000 1.298 123 Q HN 0.317 nan 8.270 nan 0.000 0.468 124 V N 2.563 122.466 119.914 -0.019 0.000 3.023 124 V HA 0.568 4.683 4.120 -0.008 0.000 0.294 124 V C -1.897 174.192 176.094 -0.009 0.000 1.324 124 V CA -0.494 61.776 62.300 -0.049 0.000 0.979 124 V CB 2.202 33.905 31.823 -0.201 0.000 1.093 124 V HN 0.570 nan 8.190 nan 0.000 0.434 125 I N 5.557 126.116 120.570 -0.018 0.000 2.436 125 I HA 0.890 5.056 4.170 -0.008 0.000 0.289 125 I C -0.004 176.108 176.117 -0.008 0.000 1.010 125 I CA -0.469 60.834 61.300 0.004 0.000 1.098 125 I CB 1.896 39.901 38.000 0.010 0.000 1.266 125 I HN 0.888 nan 8.210 nan 0.000 0.434 126 A N 5.493 128.330 122.820 0.029 0.000 2.539 126 A HA 0.823 5.138 4.320 -0.008 0.000 0.296 126 A C -1.452 176.180 177.584 0.081 0.000 1.073 126 A CA -0.518 51.539 52.037 0.033 0.000 0.700 126 A CB 2.026 21.030 19.000 0.006 0.000 1.296 126 A HN 0.352 nan 8.150 nan 0.000 0.405 127 V N 2.524 122.526 119.914 0.147 0.000 2.350 127 V HA 0.404 4.520 4.120 -0.008 0.000 0.285 127 V C -0.086 176.016 176.094 0.013 0.000 1.014 127 V CA -0.331 62.034 62.300 0.109 0.000 0.831 127 V CB 0.992 32.997 31.823 0.304 0.000 1.000 127 V HN 0.998 nan 8.190 nan 0.000 0.433 128 E N 4.171 124.273 120.200 -0.164 0.000 2.222 128 E HA 0.669 5.014 4.350 -0.008 0.000 0.272 128 E C -1.585 174.687 176.600 -0.547 0.000 0.982 128 E CA -0.741 55.565 56.400 -0.156 0.000 0.842 128 E CB 1.785 31.469 29.700 -0.027 0.000 1.144 128 E HN 0.396 nan 8.360 nan 0.000 0.397 129 F N 1.541 121.418 119.950 -0.122 0.000 2.443 129 F HA 0.230 4.752 4.527 -0.008 0.000 0.369 129 F C -0.377 175.426 175.800 0.005 0.000 1.090 129 F CA -0.959 56.871 58.000 -0.283 0.000 1.129 129 F CB 1.228 39.987 39.000 -0.402 0.000 1.367 129 F HN 0.433 nan 8.300 nan 0.000 0.465 130 D N 1.681 122.106 120.400 0.041 0.000 2.317 130 D HA 0.163 4.798 4.640 -0.008 0.000 0.234 130 D C 0.978 177.425 176.300 0.244 0.000 1.112 130 D CA 0.070 54.107 54.000 0.061 0.000 0.840 130 D CB 1.529 42.142 40.800 -0.311 0.000 1.078 130 D HN 0.567 nan 8.370 nan 0.000 0.486 131 T N 0.772 115.565 114.554 0.398 0.000 3.069 131 T HA 0.203 4.549 4.350 -0.008 0.000 0.252 131 T C 0.342 175.303 174.700 0.434 0.000 1.053 131 T CA -0.373 61.974 62.100 0.411 0.000 0.964 131 T CB -0.089 68.997 68.868 0.363 0.000 1.005 131 T HN 0.198 nan 8.240 nan 0.000 0.532 132 F N 2.970 123.072 119.950 0.252 0.000 2.518 132 F HA 0.526 5.049 4.527 -0.008 0.000 0.323 132 F C -0.701 175.199 175.800 0.167 0.000 1.129 132 F CA -1.912 56.151 58.000 0.106 0.000 0.920 132 F CB 1.610 40.639 39.000 0.048 0.000 1.160 132 F HN 0.191 nan 8.300 nan 0.000 0.440 133 Y N 3.278 123.292 120.300 -0.477 0.000 2.738 133 Y HA 0.669 5.214 4.550 -0.008 0.000 0.249 133 Y C 0.215 175.842 175.900 -0.456 0.000 1.157 133 Y CA -0.926 56.987 58.100 -0.310 0.000 1.189 133 Y CB -0.991 37.384 38.460 -0.140 0.000 1.262 133 Y HN 0.554 nan 8.280 nan 0.000 0.554 134 A N 1.931 124.149 122.820 -1.004 0.000 2.566 134 A HA 0.031 4.347 4.320 -0.008 0.000 0.245 134 A C 1.104 178.510 177.584 -0.297 0.000 1.056 134 A CA 0.005 51.684 52.037 -0.597 0.000 0.757 134 A CB 0.425 19.123 19.000 -0.504 0.000 0.979 134 A HN 0.533 nan 8.150 nan 0.000 0.508 135 Q N 1.534 121.206 119.800 -0.214 0.000 2.437 135 Q HA -0.139 4.196 4.340 -0.008 0.000 0.210 135 Q C 1.230 177.134 176.000 -0.160 0.000 0.972 135 Q CA 1.444 57.135 55.803 -0.187 0.000 0.903 135 Q CB -0.096 28.565 28.738 -0.128 0.000 0.967 135 Q HN 1.001 nan 8.270 nan 0.000 0.486 136 D N -0.558 119.771 120.400 -0.117 0.000 2.149 136 D HA -0.093 4.542 4.640 -0.008 0.000 0.201 136 D C 1.535 177.788 176.300 -0.079 0.000 0.972 136 D CA 1.520 55.475 54.000 -0.074 0.000 0.835 136 D CB 0.036 40.815 40.800 -0.034 0.000 0.966 136 D HN 0.218 nan 8.370 nan 0.000 0.476 137 S N -0.847 114.799 115.700 -0.090 0.000 2.539 137 S HA 0.097 4.562 4.470 -0.008 0.000 0.226 137 S C 0.889 175.288 174.600 -0.336 0.000 1.054 137 S CA -0.535 57.613 58.200 -0.088 0.000 0.910 137 S CB -0.173 63.057 63.200 0.049 0.000 0.818 137 S HN 0.105 nan 8.310 nan 0.000 0.490 138 N N 1.981 120.385 118.700 -0.494 0.000 3.040 138 N HA 0.177 4.913 4.740 -0.008 0.000 0.305 138 N C 0.172 174.985 175.510 -1.161 0.000 1.611 138 N CA 0.079 52.434 53.050 -1.158 0.000 1.049 138 N CB 0.987 39.158 38.487 -0.527 0.000 1.342 138 N HN 0.297 nan 8.380 nan 0.000 0.497 139 T N -0.235 113.755 114.554 -0.940 0.000 2.897 139 T HA -0.111 4.234 4.350 -0.008 0.000 0.271 139 T C 1.411 175.904 174.700 -0.346 0.000 1.084 139 T CA 1.364 63.188 62.100 -0.460 0.000 1.123 139 T CB -0.099 68.645 68.868 -0.206 0.000 0.865 139 T HN 0.664 nan 8.240 nan 0.000 0.496 140 W N 0.872 122.150 121.300 -0.036 0.000 2.905 140 W HA 0.393 5.049 4.660 -0.007 0.000 0.251 140 W C -0.094 176.371 176.519 -0.088 0.000 1.305 140 W CA -0.820 56.485 57.345 -0.066 0.000 1.465 140 W CB -0.373 29.038 29.460 -0.081 0.000 1.122 140 W HN 0.011 nan 8.180 nan 0.000 0.659 141 D N 2.950 123.178 120.400 -0.288 0.000 2.283 141 D HA 0.174 4.810 4.640 -0.008 0.000 0.248 141 D C -1.824 174.300 176.300 -0.293 0.000 1.072 141 D CA -1.746 52.151 54.000 -0.172 0.000 0.929 141 D CB 0.892 41.660 40.800 -0.055 0.000 1.182 141 D HN -0.117 nan 8.370 nan 0.000 0.433 142 P HA 0.075 nan 4.420 nan 0.000 0.274 142 P C -0.169 176.702 177.300 -0.715 0.000 1.246 142 P CA -0.433 62.269 63.100 -0.665 0.000 0.795 142 P CB 0.716 31.819 31.700 -0.995 0.000 1.006 143 N N 0.805 119.129 118.700 -0.627 0.000 3.111 143 N HA 0.113 4.848 4.740 -0.008 0.000 0.302 143 N C -1.127 174.011 175.510 -0.620 0.000 1.317 143 N CA -0.170 52.668 53.050 -0.354 0.000 1.151 143 N CB -1.211 37.236 38.487 -0.066 0.000 1.456 143 N HN 0.310 nan 8.380 nan 0.000 0.547 144 Y N -3.380 116.330 120.300 -0.983 0.000 2.717 144 Y HA 0.422 4.967 4.550 -0.008 0.000 0.345 144 Y C -3.151 172.370 175.900 -0.631 0.000 1.187 144 Y CA -2.415 54.999 58.100 -1.143 0.000 1.128 144 Y CB -0.081 38.142 38.460 -0.395 0.000 1.360 144 Y HN -0.101 nan 8.280 nan 0.000 0.467 145 P HA 0.138 nan 4.420 nan 0.000 0.267 145 P C -0.831 176.769 177.300 0.500 0.000 1.200 145 P CA 1.051 64.307 63.100 0.261 0.000 0.772 145 P CB 0.709 32.519 31.700 0.184 0.000 0.855 146 H N 0.316 119.660 119.070 0.457 0.000 2.967 146 H HA 0.502 5.053 4.556 -0.008 0.000 0.318 146 H C -1.284 174.166 175.328 0.203 0.000 1.375 146 H CA -1.021 55.258 56.048 0.386 0.000 1.132 146 H CB 0.497 30.408 29.762 0.248 0.000 1.848 146 H HN 0.218 nan 8.280 nan 0.000 0.524 147 I N 0.879 121.498 120.570 0.082 0.000 2.404 147 I HA 0.579 4.745 4.170 -0.008 0.000 0.293 147 I C 0.364 176.436 176.117 -0.074 0.000 0.992 147 I CA -0.458 60.652 61.300 -0.317 0.000 1.149 147 I CB 1.951 39.669 38.000 -0.469 0.000 1.315 147 I HN 0.787 nan 8.210 nan 0.000 0.446 148 G N 6.121 114.841 108.800 -0.133 0.000 2.619 148 G HA2 0.725 4.680 3.960 -0.008 0.000 0.296 148 G HA3 0.725 4.680 3.960 -0.008 0.000 0.296 148 G C -1.211 173.652 174.900 -0.061 0.000 1.334 148 G CA -0.534 44.563 45.100 -0.006 0.000 0.934 148 G HN 0.439 nan 8.290 nan 0.000 0.476 149 I N 1.497 122.042 120.570 -0.043 0.000 2.339 149 I HA 0.258 4.423 4.170 -0.008 0.000 0.290 149 I C -1.009 175.051 176.117 -0.096 0.000 0.994 149 I CA -0.717 60.553 61.300 -0.050 0.000 1.191 149 I CB 1.782 39.755 38.000 -0.046 0.000 1.343 149 I HN 0.213 nan 8.210 nan 0.000 0.458 150 D N 6.548 126.924 120.400 -0.042 0.000 2.303 150 D HA 0.372 5.008 4.640 -0.008 0.000 0.236 150 D C -0.569 175.726 176.300 -0.009 0.000 1.068 150 D CA -0.150 53.834 54.000 -0.028 0.000 0.830 150 D CB 2.524 43.365 40.800 0.068 0.000 1.109 150 D HN 0.036 nan 8.370 nan 0.000 0.496 151 V N 4.000 123.883 119.914 -0.052 0.000 2.305 151 V HA 0.200 4.316 4.120 -0.008 0.000 0.275 151 V C 0.168 176.277 176.094 0.026 0.000 1.020 151 V CA -0.858 61.432 62.300 -0.016 0.000 0.811 151 V CB 0.631 32.416 31.823 -0.062 0.000 1.031 151 V HN 0.544 nan 8.190 nan 0.000 0.439 152 N N 1.671 120.439 118.700 0.113 0.000 2.741 152 N HA -0.182 4.553 4.740 -0.008 0.000 0.251 152 N C 0.043 175.637 175.510 0.139 0.000 1.112 152 N CA 1.606 54.757 53.050 0.168 0.000 0.750 152 N CB -0.714 37.818 38.487 0.075 0.000 1.119 152 N HN 0.803 nan 8.380 nan 0.000 0.561 153 S N -1.035 114.651 115.700 -0.022 0.000 2.543 153 S HA 0.497 4.963 4.470 -0.008 0.000 0.274 153 S C 0.363 174.411 174.600 -0.920 0.000 1.149 153 S CA -0.710 57.177 58.200 -0.522 0.000 0.866 153 S CB 1.099 64.120 63.200 -0.298 0.000 1.111 153 S HN 0.024 nan 8.310 nan 0.000 0.457 154 I N 2.876 122.595 120.570 -1.419 0.000 3.111 154 I HA 0.273 4.439 4.170 -0.008 0.000 0.272 154 I C 1.123 176.832 176.117 -0.679 0.000 1.268 154 I CA 0.703 61.291 61.300 -1.186 0.000 1.467 154 I CB -0.260 36.842 38.000 -1.497 0.000 1.087 154 I HN 0.617 nan 8.210 nan 0.000 0.467 155 R N 0.901 121.108 120.500 -0.488 0.000 2.248 155 R HA 0.258 4.594 4.340 -0.008 0.000 0.337 155 R C -0.113 176.108 176.300 -0.133 0.000 1.106 155 R CA -0.141 55.860 56.100 -0.165 0.000 0.959 155 R CB 0.218 30.472 30.300 -0.078 0.000 1.075 155 R HN 0.192 nan 8.270 nan 0.000 0.480 156 S N 2.589 118.246 115.700 -0.071 0.000 2.558 156 S HA -0.075 4.390 4.470 -0.008 0.000 0.293 156 S C 1.661 176.198 174.600 -0.106 0.000 1.292 156 S CA -0.200 57.953 58.200 -0.078 0.000 1.063 156 S CB 1.180 64.371 63.200 -0.014 0.000 0.831 156 S HN 0.617 nan 8.310 nan 0.000 0.499 157 V N -0.661 119.138 119.914 -0.192 0.000 3.041 157 V HA 0.283 4.398 4.120 -0.008 0.000 0.260 157 V C 0.457 176.472 176.094 -0.132 0.000 1.105 157 V CA 1.047 63.208 62.300 -0.232 0.000 1.125 157 V CB -0.706 30.763 31.823 -0.589 0.000 0.730 157 V HN 0.629 nan 8.190 nan 0.000 0.479 158 K N 0.765 121.103 120.400 -0.103 0.000 2.557 158 K HA 0.604 4.920 4.320 -0.008 0.000 0.257 158 K C -0.661 175.956 176.600 0.028 0.000 0.933 158 K CA 0.422 56.718 56.287 0.015 0.000 0.820 158 K CB 2.082 34.639 32.500 0.094 0.000 1.330 158 K HN 0.515 nan 8.250 nan 0.000 0.432 159 T N -0.873 113.719 114.554 0.064 0.000 2.883 159 T HA 0.774 5.120 4.350 -0.008 0.000 0.296 159 T C -1.407 173.386 174.700 0.154 0.000 1.117 159 T CA -0.860 61.302 62.100 0.103 0.000 1.006 159 T CB 1.629 70.538 68.868 0.068 0.000 1.191 159 T HN 0.395 nan 8.240 nan 0.000 0.508 160 V N 0.943 120.982 119.914 0.209 0.000 2.760 160 V HA 0.617 4.732 4.120 -0.008 0.000 0.309 160 V C -0.357 175.937 176.094 0.334 0.000 1.077 160 V CA -1.063 61.377 62.300 0.233 0.000 0.910 160 V CB 1.855 33.803 31.823 0.208 0.000 1.008 160 V HN 1.197 nan 8.190 nan 0.000 0.424 161 K N 4.620 125.185 120.400 0.274 0.000 2.448 161 K HA 0.146 4.461 4.320 -0.008 0.000 0.278 161 K C -1.203 175.637 176.600 0.400 0.000 1.009 161 K CA 0.028 56.461 56.287 0.243 0.000 0.995 161 K CB 0.496 32.889 32.500 -0.179 0.000 0.917 161 K HN 0.687 nan 8.250 nan 0.000 0.481 162 W N 3.520 124.906 121.300 0.143 0.000 2.962 162 W HA 0.349 5.005 4.660 -0.007 0.000 0.341 162 W C -1.592 174.966 176.519 0.065 0.000 1.155 162 W CA -0.789 56.535 57.345 -0.034 0.000 1.165 162 W CB 1.418 30.788 29.460 -0.150 0.000 1.435 162 W HN 0.509 nan 8.180 nan 0.000 0.546 163 D N 3.842 123.907 120.400 -0.558 0.000 2.344 163 D HA 0.199 4.834 4.640 -0.008 0.000 0.239 163 D C -0.600 175.136 176.300 -0.939 0.000 1.064 163 D CA -0.656 53.064 54.000 -0.467 0.000 0.829 163 D CB 1.838 42.616 40.800 -0.037 0.000 1.129 163 D HN 0.306 nan 8.370 nan 0.000 0.506 164 R N 2.510 122.545 120.500 -0.775 0.000 2.298 164 R HA 0.277 4.612 4.340 -0.008 0.000 0.310 164 R C -0.424 175.689 176.300 -0.313 0.000 1.068 164 R CA -0.307 55.398 56.100 -0.657 0.000 0.957 164 R CB 0.634 30.708 30.300 -0.377 0.000 1.003 164 R HN 0.325 nan 8.270 nan 0.000 0.454 165 R N 3.469 123.843 120.500 -0.210 0.000 2.422 165 R HA 0.099 4.434 4.340 -0.008 0.000 0.307 165 R C -1.215 175.034 176.300 -0.085 0.000 1.004 165 R CA -0.822 55.150 56.100 -0.213 0.000 0.882 165 R CB 1.356 31.375 30.300 -0.469 0.000 1.164 165 R HN 0.674 nan 8.270 nan 0.000 0.489 166 D N 1.123 121.485 120.400 -0.064 0.000 2.531 166 D HA 0.063 4.699 4.640 -0.008 0.000 0.239 166 D C 1.316 177.610 176.300 -0.011 0.000 1.144 166 D CA 2.228 56.216 54.000 -0.021 0.000 0.869 166 D CB 0.576 41.361 40.800 -0.025 0.000 1.160 166 D HN 0.744 nan 8.370 nan 0.000 0.484 167 G N 2.891 111.703 108.800 0.020 0.000 2.184 167 G HA2 -0.325 3.630 3.960 -0.008 0.000 0.264 167 G HA3 -0.325 3.630 3.960 -0.008 0.000 0.264 167 G C 0.225 175.143 174.900 0.030 0.000 0.975 167 G CA 0.291 45.406 45.100 0.025 0.000 0.642 167 G HN 0.591 nan 8.290 nan 0.000 0.536 168 Q N 0.752 120.570 119.800 0.031 0.000 2.257 168 Q HA 0.558 4.893 4.340 -0.008 0.000 0.255 168 Q C -0.176 175.901 176.000 0.128 0.000 0.920 168 Q CA -0.303 55.534 55.803 0.057 0.000 0.927 168 Q CB 1.485 30.206 28.738 -0.028 0.000 1.229 168 Q HN 0.248 nan 8.270 nan 0.000 0.433 169 S N 2.161 117.917 115.700 0.093 0.000 2.531 169 S HA 0.214 4.680 4.470 -0.008 0.000 0.279 169 S C -0.504 174.084 174.600 -0.020 0.000 1.305 169 S CA -0.480 57.724 58.200 0.006 0.000 1.058 169 S CB 0.330 63.539 63.200 0.015 0.000 0.899 169 S HN 0.366 nan 8.310 nan 0.000 0.493 170 L N 4.598 125.614 121.223 -0.345 0.000 2.296 170 L HA 0.460 4.796 4.340 -0.008 0.000 0.286 170 L C -0.660 175.962 176.870 -0.414 0.000 1.023 170 L CA -0.311 54.219 54.840 -0.516 0.000 0.812 170 L CB 0.892 42.442 42.059 -0.848 0.000 1.223 170 L HN 0.462 nan 8.230 nan 0.000 0.421 171 N N 4.463 123.011 118.700 -0.254 0.000 2.426 171 N HA 0.461 5.196 4.740 -0.008 0.000 0.275 171 N C -1.151 174.213 175.510 -0.243 0.000 1.019 171 N CA -0.253 52.684 53.050 -0.188 0.000 0.941 171 N CB 2.118 40.551 38.487 -0.090 0.000 1.123 171 N HN 0.357 nan 8.380 nan 0.000 0.486 172 V N 2.386 122.063 119.914 -0.394 0.000 2.735 172 V HA 0.462 4.578 4.120 -0.008 0.000 0.310 172 V C -0.466 175.356 176.094 -0.452 0.000 1.061 172 V CA -0.896 61.116 62.300 -0.479 0.000 0.913 172 V CB 2.140 33.447 31.823 -0.859 0.000 1.005 172 V HN 0.425 nan 8.190 nan 0.000 0.428 173 L N 5.247 126.344 121.223 -0.210 0.000 2.376 173 L HA 0.759 5.094 4.340 -0.008 0.000 0.275 173 L C -0.857 176.003 176.870 -0.017 0.000 0.987 173 L CA -0.087 54.690 54.840 -0.106 0.000 0.828 173 L CB 1.831 43.859 42.059 -0.052 0.000 1.249 173 L HN 0.463 nan 8.230 nan 0.000 0.409 174 V N 4.052 123.992 119.914 0.044 0.000 2.448 174 V HA 0.703 4.818 4.120 -0.008 0.000 0.295 174 V C -0.171 176.005 176.094 0.138 0.000 1.025 174 V CA -0.305 62.089 62.300 0.157 0.000 0.859 174 V CB 1.854 33.851 31.823 0.289 0.000 0.988 174 V HN 0.855 nan 8.190 nan 0.000 0.431 175 T N 5.199 119.789 114.554 0.060 0.000 2.886 175 T HA 0.593 4.938 4.350 -0.008 0.000 0.292 175 T C -1.210 173.381 174.700 -0.182 0.000 1.012 175 T CA -0.327 61.723 62.100 -0.083 0.000 0.982 175 T CB 1.668 70.485 68.868 -0.085 0.000 1.018 175 T HN 0.424 nan 8.240 nan 0.000 0.451 176 F N 3.536 123.074 119.950 -0.685 0.000 2.493 176 F HA 0.579 5.101 4.527 -0.008 0.000 0.329 176 F C -0.546 175.009 175.800 -0.410 0.000 1.126 176 F CA -1.144 56.462 58.000 -0.657 0.000 0.937 176 F CB 1.215 39.486 39.000 -1.215 0.000 1.146 176 F HN 0.400 nan 8.300 nan 0.000 0.442 177 N N 8.280 126.392 118.700 -0.980 0.000 2.469 177 N HA 0.327 5.063 4.740 -0.008 0.000 0.253 177 N C -2.096 172.800 175.510 -1.024 0.000 0.970 177 N CA -2.376 50.231 53.050 -0.738 0.000 0.940 177 N CB 2.156 40.391 38.487 -0.420 0.000 1.128 177 N HN 0.352 nan 8.380 nan 0.000 0.503 178 P HA -0.104 nan 4.420 nan 0.000 0.222 178 P C 1.187 178.325 177.300 -0.270 0.000 1.147 178 P CA 0.745 63.567 63.100 -0.464 0.000 0.790 178 P CB 0.569 32.186 31.700 -0.137 0.000 0.780 179 S N -0.010 115.545 115.700 -0.242 0.000 2.368 179 S HA -0.085 4.380 4.470 -0.008 0.000 0.224 179 S C 1.883 176.393 174.600 -0.151 0.000 1.029 179 S CA 2.205 60.314 58.200 -0.152 0.000 0.988 179 S CB -0.940 62.185 63.200 -0.125 0.000 0.838 179 S HN 0.377 nan 8.310 nan 0.000 0.462 180 T N -2.243 112.188 114.554 -0.205 0.000 3.001 180 T HA 0.361 4.707 4.350 -0.008 0.000 0.251 180 T C 0.712 175.309 174.700 -0.171 0.000 1.040 180 T CA -0.013 61.988 62.100 -0.164 0.000 0.985 180 T CB -0.193 68.584 68.868 -0.153 0.000 1.011 180 T HN 0.480 nan 8.240 nan 0.000 0.509 181 R N 0.778 121.113 120.500 -0.275 0.000 3.951 181 R HA -0.102 4.233 4.340 -0.008 0.000 0.352 181 R C -1.008 175.262 176.300 -0.049 0.000 1.178 181 R CA 0.534 56.534 56.100 -0.167 0.000 0.949 181 R CB -2.156 28.150 30.300 0.009 0.000 1.452 181 R HN 0.445 nan 8.270 nan 0.000 0.540 182 N N 1.211 119.802 118.700 -0.182 0.000 2.472 182 N HA 0.195 4.931 4.740 -0.008 0.000 0.277 182 N C -0.542 174.993 175.510 0.041 0.000 1.081 182 N CA -0.314 52.708 53.050 -0.046 0.000 0.973 182 N CB 1.285 39.725 38.487 -0.078 0.000 1.105 182 N HN 0.024 nan 8.380 nan 0.000 0.470 183 L N 3.211 124.565 121.223 0.218 0.000 2.262 183 L HA 0.385 4.721 4.340 -0.008 0.000 0.288 183 L C -0.739 176.233 176.870 0.170 0.000 1.035 183 L CA -0.309 54.697 54.840 0.277 0.000 0.820 183 L CB 0.437 42.708 42.059 0.354 0.000 1.204 183 L HN 0.348 nan 8.230 nan 0.000 0.424 184 D N 4.378 124.840 120.400 0.104 0.000 2.192 184 D HA 0.495 5.130 4.640 -0.008 0.000 0.246 184 D C -0.883 175.477 176.300 0.100 0.000 1.042 184 D CA -0.140 53.909 54.000 0.082 0.000 0.847 184 D CB 2.659 43.476 40.800 0.029 0.000 1.186 184 D HN 0.255 nan 8.370 nan 0.000 0.461 185 V N 1.907 121.882 119.914 0.101 0.000 2.531 185 V HA 0.387 4.502 4.120 -0.008 0.000 0.301 185 V C -0.172 175.975 176.094 0.088 0.000 1.034 185 V CA -0.762 61.603 62.300 0.108 0.000 0.865 185 V CB 2.152 34.043 31.823 0.114 0.000 0.995 185 V HN 0.283 nan 8.190 nan 0.000 0.424 186 V N 3.830 123.786 119.914 0.071 0.000 2.483 186 V HA 0.862 4.978 4.120 -0.008 0.000 0.297 186 V C 0.061 176.190 176.094 0.058 0.000 1.027 186 V CA -0.404 61.935 62.300 0.065 0.000 0.855 186 V CB 1.759 33.601 31.823 0.031 0.000 0.995 186 V HN 1.011 nan 8.190 nan 0.000 0.424 187 A N 3.595 126.486 122.820 0.118 0.000 2.355 187 A HA 0.995 5.310 4.320 -0.008 0.000 0.317 187 A C -0.130 177.534 177.584 0.133 0.000 1.094 187 A CA -0.410 51.682 52.037 0.092 0.000 0.764 187 A CB 1.861 20.946 19.000 0.141 0.000 1.230 187 A HN 0.989 nan 8.150 nan 0.000 0.448 188 T N -0.804 113.752 114.554 0.004 0.000 2.933 188 T HA 0.671 5.016 4.350 -0.008 0.000 0.305 188 T C -0.871 173.803 174.700 -0.043 0.000 1.092 188 T CA -0.440 61.679 62.100 0.031 0.000 1.008 188 T CB 0.683 69.571 68.868 0.032 0.000 1.102 188 T HN 0.437 nan 8.240 nan 0.000 0.469 189 Y N 1.067 121.464 120.300 0.163 0.000 2.374 189 Y HA 0.382 4.927 4.550 -0.007 0.000 0.322 189 Y C 2.388 178.322 175.900 0.056 0.000 1.275 189 Y CA -0.198 57.967 58.100 0.108 0.000 1.307 189 Y CB 1.552 40.095 38.460 0.139 0.000 1.282 189 Y HN 0.936 nan 8.280 nan 0.000 0.509 190 S N -0.770 115.068 115.700 0.231 0.000 2.420 190 S HA -0.242 4.223 4.470 -0.008 0.000 0.237 190 S C 1.042 175.699 174.600 0.095 0.000 1.023 190 S CA 1.712 59.985 58.200 0.121 0.000 0.991 190 S CB -0.516 62.738 63.200 0.089 0.000 0.792 190 S HN 0.839 nan 8.310 nan 0.000 0.488 191 D N 0.322 120.787 120.400 0.108 0.000 2.349 191 D HA 0.272 4.907 4.640 -0.008 0.000 0.224 191 D C 1.426 177.764 176.300 0.063 0.000 1.029 191 D CA 0.653 54.692 54.000 0.066 0.000 0.879 191 D CB -0.675 40.152 40.800 0.045 0.000 0.906 191 D HN 0.643 nan 8.370 nan 0.000 0.528 192 G N -0.708 108.142 108.800 0.084 0.000 2.194 192 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.236 192 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.236 192 G C 0.392 175.319 174.900 0.046 0.000 0.987 192 G CA 0.094 45.226 45.100 0.054 0.000 0.635 192 G HN 0.416 nan 8.290 nan 0.000 0.520 193 T N 1.730 116.339 114.554 0.091 0.000 2.829 193 T HA 0.403 4.748 4.350 -0.008 0.000 0.293 193 T C 0.457 175.134 174.700 -0.038 0.000 0.970 193 T CA 0.544 62.663 62.100 0.031 0.000 1.168 193 T CB 1.073 70.042 68.868 0.168 0.000 0.911 193 T HN 0.549 nan 8.240 nan 0.000 0.535 194 R N 2.436 122.803 120.500 -0.221 0.000 2.637 194 R HA 0.497 4.833 4.340 -0.008 0.000 0.291 194 R C -1.606 174.460 176.300 -0.390 0.000 0.963 194 R CA -0.730 55.263 56.100 -0.179 0.000 0.901 194 R CB 1.063 31.322 30.300 -0.067 0.000 1.160 194 R HN 0.588 nan 8.270 nan 0.000 0.457 195 Y N 1.180 121.541 120.300 0.101 0.000 2.425 195 Y HA 0.388 4.934 4.550 -0.008 0.000 0.344 195 Y C -0.437 175.507 175.900 0.072 0.000 0.969 195 Y CA -0.808 57.361 58.100 0.116 0.000 1.052 195 Y CB 2.375 40.940 38.460 0.175 0.000 1.215 195 Y HN 0.458 nan 8.280 nan 0.000 0.451 196 E N 1.828 122.144 120.200 0.194 0.000 2.293 196 E HA 0.718 5.064 4.350 -0.008 0.000 0.270 196 E C -1.677 174.995 176.600 0.120 0.000 0.879 196 E CA -1.093 55.384 56.400 0.127 0.000 0.756 196 E CB 3.437 33.184 29.700 0.079 0.000 1.208 196 E HN 0.345 nan 8.360 nan 0.000 0.428 197 V N 1.628 121.604 119.914 0.103 0.000 2.891 197 V HA 0.653 4.768 4.120 -0.008 0.000 0.304 197 V C -1.623 174.535 176.094 0.107 0.000 1.171 197 V CA -0.255 62.106 62.300 0.101 0.000 0.943 197 V CB 2.125 34.002 31.823 0.089 0.000 1.037 197 V HN 0.859 nan 8.190 nan 0.000 0.427 198 S N 5.362 121.136 115.700 0.123 0.000 2.588 198 S HA 0.889 5.354 4.470 -0.008 0.000 0.275 198 S C -1.402 173.330 174.600 0.221 0.000 1.130 198 S CA -0.698 57.587 58.200 0.143 0.000 0.855 198 S CB 2.116 65.368 63.200 0.087 0.000 1.116 198 S HN 1.539 nan 8.310 nan 0.000 0.472 199 Y N 0.098 120.438 120.300 0.066 0.000 2.521 199 Y HA 0.488 5.033 4.550 -0.008 0.000 0.332 199 Y C -1.186 174.762 175.900 0.079 0.000 1.121 199 Y CA -0.472 57.667 58.100 0.064 0.000 1.037 199 Y CB 1.594 40.094 38.460 0.068 0.000 1.330 199 Y HN 0.978 nan 8.280 nan 0.000 0.452 200 E N 4.657 124.565 120.200 -0.486 0.000 2.167 200 E HA 0.562 4.907 4.350 -0.008 0.000 0.284 200 E C -1.882 174.579 176.600 -0.231 0.000 1.016 200 E CA -0.502 55.738 56.400 -0.267 0.000 0.817 200 E CB 1.388 30.927 29.700 -0.268 0.000 1.080 200 E HN 0.526 nan 8.360 nan 0.000 0.397 201 V N 4.548 124.531 119.914 0.115 0.000 2.851 201 V HA 0.200 4.315 4.120 -0.008 0.000 0.307 201 V C -1.551 174.650 176.094 0.178 0.000 1.129 201 V CA -0.871 61.544 62.300 0.191 0.000 0.932 201 V CB 2.120 34.137 31.823 0.323 0.000 1.024 201 V HN 0.788 nan 8.190 nan 0.000 0.426 202 D N 4.637 125.085 120.400 0.081 0.000 2.411 202 D HA 0.178 4.813 4.640 -0.008 0.000 0.225 202 D C 1.219 177.480 176.300 -0.065 0.000 1.156 202 D CA 0.270 54.286 54.000 0.027 0.000 0.874 202 D CB 1.799 42.578 40.800 -0.036 0.000 1.034 202 D HN 0.623 nan 8.370 nan 0.000 0.502 203 V N 3.120 122.966 119.914 -0.115 0.000 2.568 203 V HA -0.213 3.903 4.120 -0.008 0.000 0.253 203 V C 2.067 177.973 176.094 -0.313 0.000 1.072 203 V CA 1.083 63.259 62.300 -0.206 0.000 1.084 203 V CB -0.648 30.996 31.823 -0.298 0.000 0.676 203 V HN 0.389 nan 8.190 nan 0.000 0.469 204 R N 1.960 122.112 120.500 -0.579 0.000 2.152 204 R HA -0.076 4.260 4.340 -0.008 0.000 0.232 204 R C 2.425 178.356 176.300 -0.616 0.000 1.117 204 R CA 1.652 57.029 56.100 -1.205 0.000 0.981 204 R CB -0.516 29.007 30.300 -1.295 0.000 0.870 204 R HN 0.806 nan 8.270 nan 0.000 0.451 205 S N -0.941 114.579 115.700 -0.299 0.000 2.575 205 S HA 0.092 4.557 4.470 -0.008 0.000 0.215 205 S C 1.567 176.144 174.600 -0.038 0.000 0.966 205 S CA -0.100 58.023 58.200 -0.129 0.000 0.911 205 S CB 0.620 63.768 63.200 -0.086 0.000 0.780 205 S HN 0.016 nan 8.310 nan 0.000 0.514 206 V N 0.415 120.308 119.914 -0.034 0.000 3.013 206 V HA 0.440 4.555 4.120 -0.008 0.000 0.238 206 V C 0.455 176.588 176.094 0.065 0.000 1.161 206 V CA 0.392 62.703 62.300 0.018 0.000 1.170 206 V CB -0.027 31.801 31.823 0.009 0.000 0.917 206 V HN 0.382 nan 8.190 nan 0.000 0.478 207 L N 1.502 122.791 121.223 0.110 0.000 2.323 207 L HA 0.524 4.859 4.340 -0.008 0.000 0.265 207 L C -2.456 174.664 176.870 0.417 0.000 1.012 207 L CA -1.930 53.026 54.840 0.195 0.000 0.820 207 L CB 2.313 44.463 42.059 0.151 0.000 1.334 207 L HN 0.014 nan 8.230 nan 0.000 0.427 208 P HA 0.094 nan 4.420 nan 0.000 0.275 208 P C -0.233 177.118 177.300 0.085 0.000 1.266 208 P CA -0.261 62.983 63.100 0.241 0.000 0.793 208 P CB 0.858 32.631 31.700 0.122 0.000 1.074 209 E N -0.499 119.445 120.200 -0.426 0.000 2.110 209 E HA -0.138 4.208 4.350 -0.008 0.000 0.193 209 E C -0.066 176.302 176.600 -0.388 0.000 0.988 209 E CA 1.429 57.292 56.400 -0.896 0.000 0.804 209 E CB -0.110 29.088 29.700 -0.837 0.000 0.745 209 E HN 0.471 nan 8.360 nan 0.000 0.458 210 W N 0.675 121.899 121.300 -0.126 0.000 2.573 210 W HA 0.389 5.047 4.660 -0.004 0.000 0.326 210 W C -0.204 176.293 176.519 -0.038 0.000 1.049 210 W CA -0.749 56.559 57.345 -0.062 0.000 1.220 210 W CB 1.302 30.682 29.460 -0.133 0.000 1.373 210 W HN -0.241 nan 8.180 nan 0.000 0.507 211 V N 0.196 120.224 119.914 0.190 0.000 3.165 211 V HA 0.720 4.835 4.120 -0.008 0.000 0.309 211 V C -0.838 175.273 176.094 0.028 0.000 1.267 211 V CA -1.859 60.484 62.300 0.071 0.000 1.067 211 V CB 2.197 34.023 31.823 0.005 0.000 1.082 211 V HN 0.566 nan 8.190 nan 0.000 0.451 212 R N -0.075 120.378 120.500 -0.078 0.000 2.750 212 R HA 0.865 5.201 4.340 -0.008 0.000 0.281 212 R C -1.175 174.938 176.300 -0.313 0.000 0.972 212 R CA -0.572 55.451 56.100 -0.129 0.000 0.912 212 R CB 2.332 32.560 30.300 -0.121 0.000 1.187 212 R HN 1.018 nan 8.270 nan 0.000 0.464 213 V N -0.991 118.740 119.914 -0.304 0.000 2.815 213 V HA 1.035 5.150 4.120 -0.008 0.000 0.314 213 V C 0.046 175.885 176.094 -0.426 0.000 1.064 213 V CA -0.306 61.698 62.300 -0.492 0.000 0.952 213 V CB 1.620 33.226 31.823 -0.361 0.000 1.020 213 V HN 0.946 nan 8.190 nan 0.000 0.439 214 G N 1.506 109.756 108.800 -0.917 0.000 2.435 214 G HA2 0.622 4.577 3.960 -0.008 0.000 0.296 214 G HA3 0.622 4.577 3.960 -0.008 0.000 0.296 214 G C -2.077 172.217 174.900 -1.010 0.000 1.240 214 G CA -0.639 44.001 45.100 -0.767 0.000 0.872 214 G HN 0.725 nan 8.290 nan 0.000 0.480 215 F N -0.135 119.636 119.950 -0.298 0.000 2.588 215 F HA 0.846 5.368 4.527 -0.009 0.000 0.314 215 F C 0.392 176.227 175.800 0.058 0.000 1.069 215 F CA -0.752 57.176 58.000 -0.121 0.000 0.931 215 F CB 2.657 41.426 39.000 -0.384 0.000 1.260 215 F HN 0.543 nan 8.300 nan 0.000 0.465 216 S N 0.950 116.716 115.700 0.109 0.000 2.546 216 S HA 0.948 5.413 4.470 -0.008 0.000 0.274 216 S C -1.471 173.039 174.600 -0.149 0.000 1.121 216 S CA -0.257 57.877 58.200 -0.110 0.000 0.887 216 S CB 1.567 64.510 63.200 -0.427 0.000 1.094 216 S HN 1.117 nan 8.310 nan 0.000 0.474 217 A N 1.620 124.315 122.820 -0.209 0.000 2.612 217 A HA 0.989 5.305 4.320 -0.008 0.000 0.293 217 A C -0.977 176.397 177.584 -0.351 0.000 1.075 217 A CA -0.164 51.656 52.037 -0.362 0.000 0.680 217 A CB 1.154 19.854 19.000 -0.500 0.000 1.279 217 A HN 1.788 nan 8.150 nan 0.000 0.411 218 A N 0.006 122.576 122.820 -0.418 0.000 2.612 218 A HA 0.885 5.200 4.320 -0.008 0.000 0.293 218 A C -0.747 176.773 177.584 -0.108 0.000 1.075 218 A CA -0.250 51.663 52.037 -0.206 0.000 0.680 218 A CB 1.337 20.272 19.000 -0.109 0.000 1.279 218 A HN 1.545 nan 8.150 nan 0.000 0.411 219 S N -0.376 115.326 115.700 0.002 0.000 2.614 219 S HA 0.648 5.113 4.470 -0.008 0.000 0.288 219 S C 0.592 175.208 174.600 0.026 0.000 1.137 219 S CA -0.018 58.231 58.200 0.081 0.000 0.992 219 S CB 1.681 64.997 63.200 0.195 0.000 1.026 219 S HN 1.417 nan 8.310 nan 0.000 0.486 220 G N 1.339 110.125 108.800 -0.023 0.000 3.199 220 G HA2 0.199 4.154 3.960 -0.008 0.000 0.184 220 G HA3 0.199 4.154 3.960 -0.008 0.000 0.184 220 G C 0.570 175.454 174.900 -0.027 0.000 1.974 220 G CA -0.080 44.995 45.100 -0.041 0.000 0.885 220 G HN 0.653 nan 8.290 nan 0.000 0.575 221 E N -0.056 120.095 120.200 -0.081 0.000 2.299 221 E HA 0.055 4.400 4.350 -0.008 0.000 0.193 221 E C 0.483 177.098 176.600 0.025 0.000 0.998 221 E CA 0.321 56.708 56.400 -0.021 0.000 0.851 221 E CB 0.255 29.929 29.700 -0.043 0.000 0.795 221 E HN 0.200 nan 8.360 nan 0.000 0.492 222 Q N 0.137 119.848 119.800 -0.148 0.000 2.226 222 Q HA 0.329 4.664 4.340 -0.008 0.000 0.256 222 Q C -0.712 175.255 176.000 -0.055 0.000 0.962 222 Q CA -0.451 55.225 55.803 -0.211 0.000 0.887 222 Q CB 1.386 29.884 28.738 -0.400 0.000 1.282 222 Q HN 0.075 nan 8.270 nan 0.000 0.449 223 Y N -1.848 118.430 120.300 -0.037 0.000 2.644 223 Y HA 0.681 5.226 4.550 -0.008 0.000 0.338 223 Y C -0.696 175.214 175.900 0.018 0.000 1.119 223 Y CA -1.189 56.918 58.100 0.012 0.000 1.060 223 Y CB 1.424 39.891 38.460 0.011 0.000 1.294 223 Y HN 0.583 nan 8.280 nan 0.000 0.472 224 Q N -0.773 119.132 119.800 0.175 0.000 2.721 224 Q HA 0.462 4.798 4.340 -0.008 0.000 0.282 224 Q C -1.626 174.340 176.000 -0.057 0.000 0.932 224 Q CA -0.980 54.832 55.803 0.014 0.000 0.816 224 Q CB 1.717 30.391 28.738 -0.107 0.000 1.506 224 Q HN 0.904 nan 8.270 nan 0.000 0.399 225 T N -0.988 113.527 114.554 -0.065 0.000 2.904 225 T HA 0.470 4.816 4.350 -0.008 0.000 0.290 225 T C -0.597 173.971 174.700 -0.220 0.000 1.018 225 T CA -0.239 61.845 62.100 -0.027 0.000 1.075 225 T CB 0.373 69.259 68.868 0.030 0.000 0.986 225 T HN 0.616 nan 8.240 nan 0.000 0.523 226 H N 0.358 119.473 119.070 0.076 0.000 2.791 226 H HA 0.397 4.948 4.556 -0.008 0.000 0.272 226 H C -0.423 174.923 175.328 0.030 0.000 1.188 226 H CA -0.542 55.545 56.048 0.065 0.000 1.436 226 H CB 0.593 30.360 29.762 0.008 0.000 1.467 226 H HN 0.651 nan 8.280 nan 0.000 0.500 227 T N 3.597 118.237 114.554 0.142 0.000 2.738 227 T HA 0.182 4.527 4.350 -0.008 0.000 0.298 227 T C -0.018 174.739 174.700 0.096 0.000 0.962 227 T CA -0.618 61.538 62.100 0.093 0.000 0.972 227 T CB 0.548 69.475 68.868 0.098 0.000 0.928 227 T HN 0.208 nan 8.240 nan 0.000 0.474 228 L N 4.087 125.281 121.223 -0.047 0.000 2.260 228 L HA 0.367 4.703 4.340 -0.008 0.000 0.289 228 L C 0.953 177.860 176.870 0.062 0.000 1.057 228 L CA 0.279 55.046 54.840 -0.121 0.000 0.811 228 L CB 0.438 42.182 42.059 -0.526 0.000 1.184 228 L HN 0.623 nan 8.230 nan 0.000 0.429 229 E N 1.832 122.160 120.200 0.213 0.000 2.216 229 E HA 0.126 4.471 4.350 -0.008 0.000 0.192 229 E C -0.129 176.719 176.600 0.413 0.000 0.973 229 E CA 0.631 57.209 56.400 0.297 0.000 0.851 229 E CB 0.338 30.156 29.700 0.197 0.000 0.804 229 E HN 0.728 nan 8.360 nan 0.000 0.477 230 S N -0.841 115.117 115.700 0.431 0.000 2.565 230 S HA 0.547 5.013 4.470 -0.008 0.000 0.269 230 S C -2.059 172.884 174.600 0.572 0.000 1.153 230 S CA -1.065 57.359 58.200 0.374 0.000 0.835 230 S CB 1.778 65.118 63.200 0.233 0.000 1.122 230 S HN 0.218 nan 8.310 nan 0.000 0.462 231 W N 1.916 123.407 121.300 0.318 0.000 3.800 231 W HA 0.637 5.294 4.660 -0.005 0.000 0.299 231 W C -1.643 175.151 176.519 0.459 0.000 1.231 231 W CA -0.146 57.481 57.345 0.471 0.000 1.232 231 W CB 1.303 31.121 29.460 0.597 0.000 1.291 231 W HN 1.313 nan 8.180 nan 0.000 0.514 232 S N 4.761 120.661 115.700 0.334 0.000 2.548 232 S HA 0.887 5.352 4.470 -0.008 0.000 0.286 232 S C -1.630 172.839 174.600 -0.218 0.000 1.098 232 S CA -0.622 57.539 58.200 -0.065 0.000 0.930 232 S CB 2.554 65.754 63.200 -0.001 0.000 1.070 232 S HN 0.713 nan 8.310 nan 0.000 0.480 233 F N 1.027 120.471 119.950 -0.844 0.000 2.608 233 F HA 0.737 5.259 4.527 -0.009 0.000 0.309 233 F C -0.806 174.585 175.800 -0.682 0.000 1.103 233 F CA 0.017 57.550 58.000 -0.778 0.000 0.954 233 F CB 2.256 40.517 39.000 -1.231 0.000 1.267 233 F HN 0.884 nan 8.300 nan 0.000 0.444 234 T N 3.128 117.089 114.554 -0.988 0.000 2.956 234 T HA 0.685 5.031 4.350 -0.008 0.000 0.312 234 T C -1.759 172.564 174.700 -0.628 0.000 1.151 234 T CA -0.258 61.494 62.100 -0.580 0.000 1.024 234 T CB 1.082 69.759 68.868 -0.319 0.000 1.140 234 T HN 1.012 nan 8.240 nan 0.000 0.473 235 S N 2.343 117.896 115.700 -0.245 0.000 2.536 235 S HA 0.818 5.283 4.470 -0.008 0.000 0.271 235 S C -1.116 173.492 174.600 0.014 0.000 1.134 235 S CA -0.738 57.432 58.200 -0.049 0.000 0.897 235 S CB 2.035 65.333 63.200 0.162 0.000 1.094 235 S HN 0.731 nan 8.310 nan 0.000 0.473 236 T N 2.886 117.451 114.554 0.018 0.000 2.991 236 T HA 0.408 4.754 4.350 -0.008 0.000 0.303 236 T C -0.508 174.180 174.700 -0.020 0.000 1.015 236 T CA -0.604 61.494 62.100 -0.004 0.000 1.007 236 T CB 0.934 69.787 68.868 -0.025 0.000 1.034 236 T HN 0.675 nan 8.240 nan 0.000 0.446 237 L N 4.007 125.192 121.223 -0.063 0.000 2.410 237 L HA 0.452 4.788 4.340 -0.008 0.000 0.273 237 L C -0.455 176.314 176.870 -0.168 0.000 1.144 237 L CA -0.115 54.644 54.840 -0.135 0.000 0.863 237 L CB 0.255 42.178 42.059 -0.227 0.000 1.140 237 L HN 0.421 nan 8.230 nan 0.000 0.463 238 L N 3.161 124.285 121.223 -0.166 0.000 2.333 238 L HA 0.463 4.798 4.340 -0.008 0.000 0.263 238 L C -1.112 175.638 176.870 -0.201 0.000 1.014 238 L CA -0.932 53.812 54.840 -0.161 0.000 0.820 238 L CB 1.981 44.004 42.059 -0.061 0.000 1.352 238 L HN 0.270 nan 8.230 nan 0.000 0.421 239 Y N 0.073 120.367 120.300 -0.010 0.000 2.313 239 Y HA 0.471 5.016 4.550 -0.007 0.000 0.332 239 Y C 0.245 176.135 175.900 -0.016 0.000 1.071 239 Y CA -0.198 57.898 58.100 -0.007 0.000 1.169 239 Y CB 1.739 40.196 38.460 -0.005 0.000 1.192 239 Y HN 0.372 nan 8.280 nan 0.000 0.487 240 T N 2.457 117.093 114.554 0.137 0.000 2.912 240 T HA 0.891 5.236 4.350 -0.008 0.000 0.299 240 T C -0.922 173.809 174.700 0.050 0.000 1.052 240 T CA -0.656 61.479 62.100 0.059 0.000 0.996 240 T CB 1.681 70.552 68.868 0.005 0.000 1.070 240 T HN 0.819 nan 8.240 nan 0.000 0.465 241 A N 0.000 122.834 122.820 0.023 0.000 2.254 241 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486