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 1q8s_1_B DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APGTAQNTSA NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.312 176.300 0.021 0.000 2.045 2 D CA 0.000 54.019 54.000 0.031 0.000 0.868 2 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 3 S N 0.377 116.108 115.700 0.053 0.000 2.548 3 S HA 0.819 5.391 4.470 0.170 0.000 0.286 3 S C -1.140 173.510 174.600 0.084 0.000 1.098 3 S CA -0.797 57.431 58.200 0.045 0.000 0.930 3 S CB 2.951 66.160 63.200 0.015 0.000 1.070 3 S HN 0.133 nan 8.310 nan 0.000 0.480 4 L N 1.349 122.625 121.223 0.088 0.000 2.505 4 L HA 0.859 5.301 4.340 0.170 0.000 0.259 4 L C -1.168 175.738 176.870 0.060 0.000 0.952 4 L CA 0.221 55.142 54.840 0.135 0.000 0.840 4 L CB 2.064 44.273 42.059 0.250 0.000 1.358 4 L HN 1.226 nan 8.230 nan 0.000 0.409 5 S N 2.601 118.318 115.700 0.027 0.000 2.550 5 S HA 0.932 5.504 4.470 0.170 0.000 0.270 5 S C -1.144 173.389 174.600 -0.112 0.000 1.145 5 S CA -0.586 57.520 58.200 -0.157 0.000 0.852 5 S CB 1.613 64.714 63.200 -0.165 0.000 1.119 5 S HN 1.169 nan 8.310 nan 0.000 0.465 6 F N -1.505 118.297 119.950 -0.247 0.000 2.678 6 F HA 0.940 5.567 4.527 0.165 0.000 0.308 6 F C -0.420 175.150 175.800 -0.383 0.000 1.118 6 F CA -0.640 57.130 58.000 -0.385 0.000 0.959 6 F CB 1.128 39.728 39.000 -0.666 0.000 1.305 6 F HN 0.970 nan 8.300 nan 0.000 0.443 7 G N 1.018 109.717 108.800 -0.168 0.000 2.719 7 G HA2 0.622 4.684 3.960 0.170 0.000 0.298 7 G HA3 0.622 4.684 3.960 0.170 0.000 0.298 7 G C -2.377 172.364 174.900 -0.266 0.000 1.433 7 G CA -0.725 44.285 45.100 -0.149 0.000 1.034 7 G HN 0.521 nan 8.290 nan 0.000 0.517 8 F N 2.715 122.621 119.950 -0.072 0.000 2.363 8 F HA 0.355 4.999 4.527 0.195 0.000 0.366 8 F C -1.677 173.970 175.800 -0.255 0.000 1.083 8 F CA -2.121 55.725 58.000 -0.257 0.000 1.176 8 F CB 2.706 41.320 39.000 -0.643 0.000 1.432 8 F HN 0.297 nan 8.300 nan 0.000 0.482 9 P HA -0.058 nan 4.420 nan 0.000 0.220 9 P C 0.307 177.597 177.300 -0.015 0.000 1.148 9 P CA 1.257 64.358 63.100 0.002 0.000 0.803 9 P CB 0.261 31.961 31.700 0.001 0.000 0.782 10 T N -5.315 109.193 114.554 -0.076 0.000 2.731 10 T HA 0.530 4.982 4.350 0.170 0.000 0.300 10 T C -1.362 173.241 174.700 -0.162 0.000 1.283 10 T CA -0.719 61.356 62.100 -0.041 0.000 1.005 10 T CB 0.794 69.702 68.868 0.067 0.000 1.420 10 T HN -0.311 nan 8.240 nan 0.000 0.503 11 F N 1.397 121.470 119.950 0.206 0.000 2.564 11 F HA 0.488 5.132 4.527 0.195 0.000 0.361 11 F C -2.596 173.309 175.800 0.176 0.000 1.161 11 F CA -2.112 56.019 58.000 0.218 0.000 1.198 11 F CB 1.288 40.373 39.000 0.141 0.000 1.424 11 F HN 0.293 nan 8.300 nan 0.000 0.517 12 P HA 0.032 nan 4.420 nan 0.000 0.269 12 P C 0.850 178.284 177.300 0.222 0.000 1.215 12 P CA 0.170 63.396 63.100 0.211 0.000 0.780 12 P CB 0.866 32.663 31.700 0.162 0.000 0.898 13 S N -0.161 115.630 115.700 0.152 0.000 2.442 13 S HA -0.168 4.404 4.470 0.170 0.000 0.236 13 S C 0.857 175.530 174.600 0.121 0.000 1.007 13 S CA 0.934 59.205 58.200 0.118 0.000 0.965 13 S CB -0.818 62.420 63.200 0.063 0.000 0.773 13 S HN 0.478 nan 8.310 nan 0.000 0.504 14 D N 2.282 122.759 120.400 0.129 0.000 2.551 14 D HA 0.176 4.918 4.640 0.170 0.000 0.223 14 D C -0.375 176.025 176.300 0.167 0.000 1.144 14 D CA -0.101 53.970 54.000 0.119 0.000 1.025 14 D CB -0.035 40.820 40.800 0.091 0.000 1.085 14 D HN 0.176 nan 8.370 nan 0.000 0.506 15 Q N 2.022 121.947 119.800 0.207 0.000 2.256 15 Q HA 0.311 4.753 4.340 0.170 0.000 0.257 15 Q C 0.477 176.597 176.000 0.201 0.000 0.936 15 Q CA -0.516 55.449 55.803 0.269 0.000 0.903 15 Q CB 2.053 31.032 28.738 0.402 0.000 1.263 15 Q HN 0.263 nan 8.270 nan 0.000 0.440 16 K N 0.771 121.265 120.400 0.156 0.000 2.474 16 K HA 0.200 4.622 4.320 0.170 0.000 0.204 16 K C 0.173 176.777 176.600 0.007 0.000 1.220 16 K CA 0.190 56.523 56.287 0.077 0.000 0.966 16 K CB 0.850 33.377 32.500 0.045 0.000 1.049 16 K HN 0.396 nan 8.250 nan 0.000 0.554 17 N N 0.953 119.652 118.700 -0.003 0.000 2.273 17 N HA 0.183 5.025 4.740 0.170 0.000 0.231 17 N C -0.363 174.980 175.510 -0.277 0.000 1.134 17 N CA 0.078 52.995 53.050 -0.223 0.000 0.856 17 N CB 1.073 39.336 38.487 -0.374 0.000 1.068 17 N HN 0.056 nan 8.380 nan 0.000 0.510 18 L N 1.004 122.142 121.223 -0.141 0.000 2.346 18 L HA 0.558 5.000 4.340 0.170 0.000 0.276 18 L C -0.070 176.573 176.870 -0.378 0.000 1.006 18 L CA -0.696 53.962 54.840 -0.303 0.000 0.817 18 L CB 2.284 44.047 42.059 -0.493 0.000 1.272 18 L HN -0.173 nan 8.230 nan 0.000 0.421 19 I N 2.818 123.175 120.570 -0.355 0.000 2.297 19 I HA 0.244 4.516 4.170 0.170 0.000 0.291 19 I C -0.697 175.245 176.117 -0.291 0.000 1.033 19 I CA -0.183 60.986 61.300 -0.217 0.000 1.253 19 I CB 0.634 38.552 38.000 -0.137 0.000 1.396 19 I HN 0.324 nan 8.210 nan 0.000 0.476 20 F N 5.224 125.155 119.950 -0.032 0.000 2.404 20 F HA 0.410 5.062 4.527 0.207 0.000 0.345 20 F C 0.500 176.281 175.800 -0.031 0.000 1.110 20 F CA -0.262 57.718 58.000 -0.034 0.000 1.130 20 F CB 0.945 39.922 39.000 -0.038 0.000 1.129 20 F HN 0.395 nan 8.300 nan 0.000 0.500 21 Q N 1.553 121.429 119.800 0.126 0.000 2.394 21 Q HA 0.621 5.063 4.340 0.170 0.000 0.273 21 Q C 0.477 176.507 176.000 0.049 0.000 1.089 21 Q CA -0.567 55.274 55.803 0.063 0.000 0.812 21 Q CB 2.483 31.234 28.738 0.021 0.000 1.353 21 Q HN 0.890 nan 8.270 nan 0.000 0.438 22 G N 2.066 110.878 108.800 0.021 0.000 2.556 22 G HA2 -0.307 3.755 3.960 0.170 0.000 0.283 22 G HA3 -0.307 3.755 3.960 0.170 0.000 0.283 22 G C -0.069 174.836 174.900 0.009 0.000 1.177 22 G CA 0.371 45.472 45.100 0.003 0.000 0.978 22 G HN 0.750 nan 8.290 nan 0.000 0.554 23 D N 1.865 122.266 120.400 0.002 0.000 2.339 23 D HA 0.416 5.158 4.640 0.170 0.000 0.217 23 D C 1.528 177.833 176.300 0.008 0.000 1.050 23 D CA 0.833 54.831 54.000 -0.004 0.000 0.856 23 D CB -0.112 40.681 40.800 -0.011 0.000 0.922 23 D HN 0.889 nan 8.370 nan 0.000 0.518 24 A N 1.563 124.413 122.820 0.049 0.000 2.565 24 A HA 0.216 4.638 4.320 0.170 0.000 0.237 24 A C 0.532 178.160 177.584 0.074 0.000 1.053 24 A CA 0.481 52.579 52.037 0.101 0.000 0.755 24 A CB 0.012 19.120 19.000 0.181 0.000 0.980 24 A HN 0.277 nan 8.150 nan 0.000 0.506 25 Q N 1.199 121.004 119.800 0.009 0.000 2.702 25 Q HA 0.557 5.000 4.340 0.170 0.000 0.289 25 Q C -1.593 174.355 176.000 -0.086 0.000 0.923 25 Q CA -1.062 54.625 55.803 -0.194 0.000 0.787 25 Q CB 0.731 29.344 28.738 -0.208 0.000 1.476 25 Q HN 0.429 nan 8.270 nan 0.000 0.402 26 I N 1.591 122.081 120.570 -0.132 0.000 2.395 26 I HA 0.447 4.719 4.170 0.170 0.000 0.289 26 I C -0.349 175.763 176.117 -0.008 0.000 1.023 26 I CA -0.069 61.223 61.300 -0.013 0.000 1.350 26 I CB 0.702 38.733 38.000 0.052 0.000 1.409 26 I HN 0.644 nan 8.210 nan 0.000 0.507 27 K N 5.115 125.531 120.400 0.027 0.000 2.550 27 K HA 0.287 4.710 4.320 0.170 0.000 0.252 27 K C -0.534 176.101 176.600 0.058 0.000 0.943 27 K CA -0.811 55.494 56.287 0.030 0.000 0.806 27 K CB 1.780 34.289 32.500 0.016 0.000 1.289 27 K HN 0.470 nan 8.250 nan 0.000 0.435 28 N N 3.239 121.975 118.700 0.059 0.000 2.725 28 N HA -0.215 4.627 4.740 0.170 0.000 0.251 28 N C -0.803 174.768 175.510 0.102 0.000 1.031 28 N CA 0.906 53.998 53.050 0.071 0.000 0.720 28 N CB -0.990 37.534 38.487 0.062 0.000 0.930 28 N HN 0.884 nan 8.380 nan 0.000 0.543 29 N N -3.182 115.593 118.700 0.126 0.000 2.741 29 N HA -0.221 4.621 4.740 0.170 0.000 0.250 29 N C -0.048 175.616 175.510 0.257 0.000 1.115 29 N CA 1.502 54.661 53.050 0.182 0.000 0.724 29 N CB -1.207 37.368 38.487 0.146 0.000 1.090 29 N HN 0.798 nan 8.380 nan 0.000 0.558 30 A N -1.043 121.907 122.820 0.216 0.000 2.556 30 A HA 0.722 5.144 4.320 0.170 0.000 0.294 30 A C -0.294 177.321 177.584 0.052 0.000 1.091 30 A CA -0.520 51.648 52.037 0.218 0.000 0.704 30 A CB 1.796 20.891 19.000 0.160 0.000 1.300 30 A HN -0.019 nan 8.150 nan 0.000 0.406 31 V N 2.465 122.291 119.914 -0.146 0.000 2.406 31 V HA 0.281 4.503 4.120 0.170 0.000 0.272 31 V C -0.468 175.570 176.094 -0.093 0.000 1.043 31 V CA -0.404 61.762 62.300 -0.223 0.000 0.915 31 V CB 1.142 32.643 31.823 -0.537 0.000 0.988 31 V HN 0.766 nan 8.190 nan 0.000 0.466 32 Q N 4.902 124.687 119.800 -0.025 0.000 2.421 32 Q HA 0.382 4.824 4.340 0.170 0.000 0.242 32 Q C 0.808 176.817 176.000 0.015 0.000 1.024 32 Q CA -0.166 55.645 55.803 0.013 0.000 0.891 32 Q CB 1.609 30.359 28.738 0.021 0.000 1.222 32 Q HN 0.692 nan 8.270 nan 0.000 0.483 33 L N 0.866 122.100 121.223 0.017 0.000 2.093 33 L HA -0.099 4.343 4.340 0.170 0.000 0.208 33 L C 1.176 178.059 176.870 0.022 0.000 1.085 33 L CA 1.155 55.998 54.840 0.004 0.000 0.755 33 L CB -0.194 41.844 42.059 -0.034 0.000 0.904 33 L HN 0.489 nan 8.230 nan 0.000 0.435 34 T N -2.613 111.989 114.554 0.080 0.000 2.945 34 T HA 0.267 4.719 4.350 0.170 0.000 0.286 34 T C -0.230 174.507 174.700 0.060 0.000 1.025 34 T CA -0.912 61.238 62.100 0.083 0.000 1.039 34 T CB 2.233 71.219 68.868 0.197 0.000 1.068 34 T HN -0.042 nan 8.240 nan 0.000 0.497 35 K N 1.243 121.660 120.400 0.028 0.000 2.436 35 K HA 0.308 4.731 4.320 0.170 0.000 0.275 35 K C -0.120 176.479 176.600 -0.002 0.000 0.999 35 K CA -0.190 56.097 56.287 0.001 0.000 0.980 35 K CB 0.123 32.611 32.500 -0.020 0.000 0.919 35 K HN 0.932 nan 8.250 nan 0.000 0.484 36 T N 0.490 115.037 114.554 -0.011 0.000 2.900 36 T HA 0.275 4.727 4.350 0.170 0.000 0.295 36 T C -0.446 174.237 174.700 -0.028 0.000 1.044 36 T CA -1.091 61.001 62.100 -0.015 0.000 0.995 36 T CB 1.420 70.291 68.868 0.006 0.000 1.072 36 T HN 0.666 nan 8.240 nan 0.000 0.473 37 D N 1.293 121.671 120.400 -0.036 0.000 2.376 37 D HA 0.265 5.007 4.640 0.170 0.000 0.268 37 D C 1.439 177.726 176.300 -0.021 0.000 1.252 37 D CA -0.487 53.491 54.000 -0.036 0.000 1.041 37 D CB -0.320 40.454 40.800 -0.043 0.000 1.109 37 D HN 0.361 nan 8.370 nan 0.000 0.552 38 S N -0.920 114.768 115.700 -0.020 0.000 2.383 38 S HA -0.136 4.436 4.470 0.170 0.000 0.229 38 S C 1.359 175.955 174.600 -0.006 0.000 1.030 38 S CA 0.915 59.108 58.200 -0.013 0.000 1.002 38 S CB -0.536 62.657 63.200 -0.012 0.000 0.829 38 S HN 0.438 nan 8.310 nan 0.000 0.467 39 N N 0.688 119.385 118.700 -0.005 0.000 2.461 39 N HA 0.089 4.931 4.740 0.170 0.000 0.188 39 N C 1.184 176.698 175.510 0.008 0.000 1.134 39 N CA 0.801 53.853 53.050 0.003 0.000 0.878 39 N CB 0.232 38.721 38.487 0.004 0.000 0.972 39 N HN 0.540 nan 8.380 nan 0.000 0.456 40 G N 0.929 109.732 108.800 0.005 0.000 2.136 40 G HA2 -0.261 3.801 3.960 0.170 0.000 0.242 40 G HA3 -0.261 3.801 3.960 0.170 0.000 0.242 40 G C -0.296 174.616 174.900 0.018 0.000 0.989 40 G CA -0.306 44.802 45.100 0.012 0.000 0.682 40 G HN 0.412 nan 8.290 nan 0.000 0.522 41 N N 1.870 120.577 118.700 0.011 0.000 2.498 41 N HA 0.484 5.326 4.740 0.170 0.000 0.287 41 N C -2.357 173.156 175.510 0.005 0.000 1.097 41 N CA -1.506 51.557 53.050 0.022 0.000 0.973 41 N CB 1.762 40.260 38.487 0.018 0.000 1.153 41 N HN 0.119 nan 8.380 nan 0.000 0.472 42 P HA 0.018 nan 4.420 nan 0.000 0.271 42 P C -0.663 176.514 177.300 -0.205 0.000 1.216 42 P CA -0.152 62.972 63.100 0.040 0.000 0.776 42 P CB 1.060 32.883 31.700 0.205 0.000 0.881 43 V N -0.574 119.178 119.914 -0.270 0.000 3.046 43 V HA 0.878 5.100 4.120 0.170 0.000 0.316 43 V C -0.027 175.824 176.094 -0.405 0.000 1.104 43 V CA -1.390 60.601 62.300 -0.515 0.000 1.006 43 V CB 1.237 32.901 31.823 -0.266 0.000 1.058 43 V HN 0.702 nan 8.190 nan 0.000 0.440 44 A N 1.050 123.615 122.820 -0.425 0.000 2.296 44 A HA 0.660 5.082 4.320 0.170 0.000 0.264 44 A C 0.799 178.359 177.584 -0.040 0.000 1.097 44 A CA 0.294 52.285 52.037 -0.077 0.000 0.811 44 A CB -0.065 18.948 19.000 0.021 0.000 1.072 44 A HN 2.189 nan 8.150 nan 0.000 0.495 45 S N -0.794 114.909 115.700 0.006 0.000 3.527 45 S HA -0.099 4.473 4.470 0.170 0.000 0.409 45 S C -0.081 174.511 174.600 -0.013 0.000 0.900 45 S CA 1.081 59.278 58.200 -0.006 0.000 1.320 45 S CB -1.673 61.518 63.200 -0.016 0.000 0.915 45 S HN 1.724 nan 8.310 nan 0.000 0.575 46 T N 0.451 115.003 114.554 -0.002 0.000 2.956 46 T HA 0.667 5.120 4.350 0.170 0.000 0.312 46 T C -0.940 173.750 174.700 -0.016 0.000 1.151 46 T CA -0.439 61.656 62.100 -0.008 0.000 1.024 46 T CB 1.665 70.533 68.868 0.001 0.000 1.140 46 T HN 0.346 nan 8.240 nan 0.000 0.473 47 V N 2.491 122.387 119.914 -0.030 0.000 2.888 47 V HA 0.956 5.178 4.120 0.170 0.000 0.309 47 V C 0.359 176.424 176.094 -0.047 0.000 1.114 47 V CA -0.422 61.845 62.300 -0.056 0.000 0.940 47 V CB 2.036 33.822 31.823 -0.062 0.000 1.021 47 V HN 1.265 nan 8.190 nan 0.000 0.426 48 G N 3.207 111.969 108.800 -0.062 0.000 2.742 48 G HA2 0.801 4.863 3.960 0.170 0.000 0.296 48 G HA3 0.801 4.863 3.960 0.170 0.000 0.296 48 G C -1.620 173.256 174.900 -0.039 0.000 1.436 48 G CA -0.795 44.287 45.100 -0.030 0.000 0.928 48 G HN 0.610 nan 8.290 nan 0.000 0.520 49 R N -0.213 120.286 120.500 -0.002 0.000 2.739 49 R HA 0.685 5.127 4.340 0.170 0.000 0.271 49 R C -0.924 175.381 176.300 0.008 0.000 1.010 49 R CA -0.936 55.175 56.100 0.019 0.000 0.897 49 R CB 2.439 32.761 30.300 0.036 0.000 1.236 49 R HN 0.747 nan 8.270 nan 0.000 0.466 50 I N -1.360 119.199 120.570 -0.018 0.000 2.828 50 I HA 0.691 4.963 4.170 0.170 0.000 0.302 50 I C -1.321 174.729 176.117 -0.111 0.000 1.101 50 I CA -1.215 59.987 61.300 -0.165 0.000 1.031 50 I CB 2.247 40.060 38.000 -0.312 0.000 1.231 50 I HN 0.372 nan 8.210 nan 0.000 0.427 51 L N 3.728 124.867 121.223 -0.139 0.000 2.445 51 L HA 0.483 4.925 4.340 0.170 0.000 0.262 51 L C -0.990 175.883 176.870 0.005 0.000 0.974 51 L CA -0.557 54.233 54.840 -0.084 0.000 0.822 51 L CB 2.479 44.459 42.059 -0.131 0.000 1.339 51 L HN 0.560 nan 8.230 nan 0.000 0.409 52 F N 1.076 121.015 119.950 -0.019 0.000 2.484 52 F HA 0.125 4.741 4.527 0.149 0.000 0.360 52 F C 1.551 177.269 175.800 -0.137 0.000 1.101 52 F CA 0.389 58.310 58.000 -0.132 0.000 1.251 52 F CB 1.533 40.328 39.000 -0.341 0.000 1.132 52 F HN 0.669 nan 8.300 nan 0.000 0.570 53 S N 4.392 119.652 115.700 -0.733 0.000 2.368 53 S HA -0.010 4.562 4.470 0.170 0.000 0.225 53 S C 1.086 175.486 174.600 -0.334 0.000 1.030 53 S CA 0.409 58.324 58.200 -0.475 0.000 0.999 53 S CB -0.879 62.043 63.200 -0.464 0.000 0.844 53 S HN 0.853 nan 8.310 nan 0.000 0.459 54 A N 2.151 124.720 122.820 -0.418 0.000 2.488 54 A HA 0.327 4.749 4.320 0.170 0.000 0.249 54 A C 0.267 177.946 177.584 0.159 0.000 1.083 54 A CA -0.367 51.659 52.037 -0.017 0.000 0.768 54 A CB -0.050 19.068 19.000 0.197 0.000 1.017 54 A HN 0.629 nan 8.150 nan 0.000 0.496 55 Q N 0.811 120.701 119.800 0.149 0.000 2.327 55 Q HA 0.408 4.851 4.340 0.170 0.000 0.254 55 Q C -0.635 175.613 176.000 0.413 0.000 0.952 55 Q CA -0.320 55.630 55.803 0.246 0.000 0.884 55 Q CB 1.352 30.217 28.738 0.212 0.000 1.224 55 Q HN 0.537 nan 8.270 nan 0.000 0.422 56 V N 1.883 121.993 119.914 0.326 0.000 2.427 56 V HA 0.096 4.318 4.120 0.170 0.000 0.286 56 V C -0.278 175.869 176.094 0.089 0.000 1.034 56 V CA -0.513 61.939 62.300 0.255 0.000 0.893 56 V CB 1.166 33.106 31.823 0.195 0.000 0.982 56 V HN 0.742 nan 8.190 nan 0.000 0.452 57 H N 3.907 122.779 119.070 -0.330 0.000 2.969 57 H HA 0.185 4.842 4.556 0.169 0.000 0.269 57 H C 0.749 175.849 175.328 -0.380 0.000 1.223 57 H CA -0.704 54.797 56.048 -0.913 0.000 1.400 57 H CB 1.005 30.044 29.762 -1.205 0.000 1.500 57 H HN 0.630 nan 8.280 nan 0.000 0.486 58 L N 6.989 128.159 121.223 -0.088 0.000 2.044 58 L HA 0.007 4.449 4.340 0.170 0.000 0.205 58 L C 0.021 176.995 176.870 0.174 0.000 1.075 58 L CA 1.059 55.963 54.840 0.108 0.000 0.747 58 L CB 0.031 42.226 42.059 0.226 0.000 0.903 58 L HN 0.624 nan 8.230 nan 0.000 0.435 59 W N -1.308 119.885 121.300 -0.178 0.000 3.137 59 W HA 0.506 5.265 4.660 0.165 0.000 0.324 59 W C -1.178 175.187 176.519 -0.258 0.000 1.253 59 W CA -0.971 56.259 57.345 -0.193 0.000 1.183 59 W CB 0.683 30.109 29.460 -0.057 0.000 1.424 59 W HN -0.057 nan 8.180 nan 0.000 0.566 60 E N 2.278 122.422 120.200 -0.094 0.000 2.255 60 E HA 0.148 4.601 4.350 0.170 0.000 0.256 60 E C 0.708 177.352 176.600 0.074 0.000 0.887 60 E CA -0.318 55.975 56.400 -0.178 0.000 0.782 60 E CB 2.376 31.921 29.700 -0.259 0.000 1.214 60 E HN 0.541 nan 8.360 nan 0.000 0.417 61 K N 2.077 122.499 120.400 0.036 0.000 2.032 61 K HA -0.174 4.248 4.320 0.170 0.000 0.209 61 K C 1.771 178.463 176.600 0.152 0.000 1.048 61 K CA 2.196 58.620 56.287 0.228 0.000 0.927 61 K CB -0.019 32.590 32.500 0.182 0.000 0.712 61 K HN 0.505 nan 8.250 nan 0.000 0.441 62 S N 0.051 115.807 115.700 0.093 0.000 2.400 62 S HA -0.146 4.426 4.470 0.170 0.000 0.232 62 S C 1.893 176.555 174.600 0.104 0.000 1.025 62 S CA 1.611 59.865 58.200 0.090 0.000 0.993 62 S CB -0.376 62.870 63.200 0.076 0.000 0.808 62 S HN 0.445 nan 8.310 nan 0.000 0.478 63 S N -0.171 115.592 115.700 0.105 0.000 2.540 63 S HA 0.364 4.936 4.470 0.170 0.000 0.218 63 S C 0.758 175.467 174.600 0.182 0.000 0.977 63 S CA 0.454 58.741 58.200 0.145 0.000 0.918 63 S CB -0.117 63.144 63.200 0.102 0.000 0.806 63 S HN 0.872 nan 8.310 nan 0.000 0.496 64 S N 0.847 116.641 115.700 0.158 0.000 3.587 64 S HA -0.187 4.385 4.470 0.170 0.000 0.337 64 S C 0.035 174.725 174.600 0.149 0.000 1.119 64 S CA 0.377 58.678 58.200 0.169 0.000 0.976 64 S CB -1.466 61.828 63.200 0.157 0.000 0.922 64 S HN 0.796 nan 8.310 nan 0.000 0.503 65 R N -0.077 120.471 120.500 0.079 0.000 2.668 65 R HA 0.763 5.205 4.340 0.170 0.000 0.279 65 R C -0.535 175.795 176.300 0.050 0.000 0.976 65 R CA -0.708 55.379 56.100 -0.022 0.000 0.978 65 R CB 1.785 31.941 30.300 -0.241 0.000 1.133 65 R HN 0.161 nan 8.270 nan 0.000 0.484 66 V N 1.118 121.060 119.914 0.046 0.000 2.789 66 V HA 0.470 4.692 4.120 0.170 0.000 0.311 66 V C -0.277 175.884 176.094 0.112 0.000 1.073 66 V CA -1.123 61.259 62.300 0.138 0.000 0.921 66 V CB 1.925 33.852 31.823 0.174 0.000 1.009 66 V HN 0.955 nan 8.190 nan 0.000 0.426 67 A N 2.941 125.867 122.820 0.177 0.000 2.425 67 A HA 0.470 4.892 4.320 0.170 0.000 0.249 67 A C 0.159 177.900 177.584 0.261 0.000 1.084 67 A CA -0.113 52.034 52.037 0.184 0.000 0.781 67 A CB 0.118 19.257 19.000 0.232 0.000 1.019 67 A HN 0.814 nan 8.150 nan 0.000 0.490 68 N N 1.640 120.414 118.700 0.123 0.000 2.425 68 N HA 0.559 5.401 4.740 0.170 0.000 0.268 68 N C -1.326 174.225 175.510 0.068 0.000 0.991 68 N CA -0.220 52.840 53.050 0.018 0.000 0.931 68 N CB 0.680 39.130 38.487 -0.063 0.000 1.130 68 N HN 0.494 nan 8.380 nan 0.000 0.493 69 F N 0.923 120.909 119.950 0.060 0.000 2.620 69 F HA 0.583 5.220 4.527 0.184 0.000 0.320 69 F C -0.817 174.914 175.800 -0.116 0.000 1.069 69 F CA -1.025 56.905 58.000 -0.117 0.000 0.953 69 F CB 1.334 40.269 39.000 -0.107 0.000 1.322 69 F HN 0.361 nan 8.300 nan 0.000 0.479 70 Q N 1.478 121.291 119.800 0.021 0.000 2.289 70 Q HA 0.548 4.990 4.340 0.170 0.000 0.270 70 Q C -1.958 174.042 176.000 0.001 0.000 1.038 70 Q CA -0.624 55.197 55.803 0.030 0.000 0.812 70 Q CB 2.245 30.941 28.738 -0.069 0.000 1.300 70 Q HN 0.958 nan 8.270 nan 0.000 0.427 71 S N 3.090 118.913 115.700 0.205 0.000 2.659 71 S HA 0.332 4.904 4.470 0.170 0.000 0.312 71 S C -1.486 173.311 174.600 0.329 0.000 1.114 71 S CA -0.452 57.945 58.200 0.329 0.000 1.063 71 S CB 1.437 64.756 63.200 0.198 0.000 0.996 71 S HN 0.602 nan 8.310 nan 0.000 0.478 72 Q N 4.273 124.299 119.800 0.377 0.000 2.316 72 Q HA 0.649 5.091 4.340 0.170 0.000 0.264 72 Q C -1.379 174.926 176.000 0.509 0.000 0.987 72 Q CA -0.540 55.414 55.803 0.251 0.000 0.852 72 Q CB 1.280 30.095 28.738 0.128 0.000 1.287 72 Q HN 0.749 nan 8.270 nan 0.000 0.448 73 F N -0.773 119.316 119.950 0.232 0.000 2.773 73 F HA 0.707 5.360 4.527 0.209 0.000 0.314 73 F C -1.327 174.551 175.800 0.131 0.000 1.160 73 F CA -0.995 57.154 58.000 0.248 0.000 0.920 73 F CB 1.059 40.234 39.000 0.292 0.000 1.323 73 F HN 0.354 nan 8.300 nan 0.000 0.457 74 S N 1.160 117.055 115.700 0.325 0.000 2.541 74 S HA 0.906 5.478 4.470 0.170 0.000 0.280 74 S C -1.328 173.418 174.600 0.242 0.000 1.112 74 S CA -0.612 57.661 58.200 0.121 0.000 0.925 74 S CB 1.985 65.211 63.200 0.043 0.000 1.067 74 S HN 1.492 nan 8.310 nan 0.000 0.479 75 F N -0.666 119.317 119.950 0.054 0.000 2.685 75 F HA 0.927 5.566 4.527 0.188 0.000 0.315 75 F C -0.858 174.986 175.800 0.073 0.000 1.126 75 F CA -0.767 57.262 58.000 0.048 0.000 0.950 75 F CB 1.280 40.292 39.000 0.020 0.000 1.360 75 F HN 0.833 nan 8.300 nan 0.000 0.469 76 S N 1.143 117.013 115.700 0.283 0.000 2.546 76 S HA 0.839 5.411 4.470 0.170 0.000 0.274 76 S C -1.631 173.146 174.600 0.295 0.000 1.121 76 S CA -0.857 57.458 58.200 0.192 0.000 0.887 76 S CB 1.737 65.005 63.200 0.113 0.000 1.094 76 S HN 0.868 nan 8.310 nan 0.000 0.474 77 L N 1.580 122.955 121.223 0.254 0.000 2.346 77 L HA 0.720 5.162 4.340 0.170 0.000 0.274 77 L C -0.360 176.558 176.870 0.080 0.000 1.007 77 L CA -0.678 54.257 54.840 0.158 0.000 0.818 77 L CB 2.085 44.277 42.059 0.221 0.000 1.284 77 L HN 0.789 nan 8.230 nan 0.000 0.424 78 K N 1.448 121.863 120.400 0.026 0.000 2.501 78 K HA 0.685 5.107 4.320 0.170 0.000 0.252 78 K C -1.537 175.075 176.600 0.021 0.000 0.934 78 K CA -0.323 55.982 56.287 0.029 0.000 0.797 78 K CB 2.277 34.801 32.500 0.040 0.000 1.270 78 K HN 0.551 nan 8.250 nan 0.000 0.431 79 S N 3.400 119.111 115.700 0.019 0.000 2.542 79 S HA 0.404 4.977 4.470 0.170 0.000 0.276 79 S C -2.522 172.081 174.600 0.005 0.000 1.148 79 S CA -1.028 57.181 58.200 0.016 0.000 0.886 79 S CB 1.438 64.620 63.200 -0.030 0.000 1.109 79 S HN 0.523 nan 8.310 nan 0.000 0.458 80 P HA 0.212 nan 4.420 nan 0.000 0.229 80 P C -0.192 177.095 177.300 -0.022 0.000 1.160 80 P CA 0.389 63.498 63.100 0.014 0.000 0.777 80 P CB 0.064 31.795 31.700 0.051 0.000 0.814 81 L N -1.117 120.061 121.223 -0.076 0.000 2.439 81 L HA 0.148 4.590 4.340 0.170 0.000 0.261 81 L C 1.639 178.471 176.870 -0.064 0.000 1.153 81 L CA -0.212 54.563 54.840 -0.108 0.000 0.808 81 L CB 0.386 42.299 42.059 -0.244 0.000 1.126 81 L HN -0.193 nan 8.230 nan 0.000 0.460 82 S N 0.204 115.876 115.700 -0.047 0.000 2.406 82 S HA -0.054 4.518 4.470 0.170 0.000 0.228 82 S C 0.331 174.928 174.600 -0.005 0.000 1.020 82 S CA 1.006 59.194 58.200 -0.021 0.000 0.965 82 S CB -0.221 62.970 63.200 -0.015 0.000 0.798 82 S HN 0.656 nan 8.310 nan 0.000 0.488 83 N N 1.330 120.027 118.700 -0.006 0.000 2.844 83 N HA 0.391 5.233 4.740 0.170 0.000 0.268 83 N C -0.225 175.321 175.510 0.060 0.000 1.574 83 N CA -0.189 52.895 53.050 0.057 0.000 0.838 83 N CB 1.047 39.595 38.487 0.102 0.000 1.177 83 N HN 0.196 nan 8.380 nan 0.000 0.495 84 G N 0.325 109.141 108.800 0.027 0.000 2.432 84 G HA2 0.498 4.560 3.960 0.170 0.000 0.239 84 G HA3 0.498 4.560 3.960 0.170 0.000 0.239 84 G C -0.286 174.678 174.900 0.105 0.000 1.291 84 G CA -0.124 44.975 45.100 -0.001 0.000 0.863 84 G HN 0.498 nan 8.290 nan 0.000 0.560 85 A N 1.325 124.182 122.820 0.062 0.000 2.566 85 A HA 0.708 5.131 4.320 0.170 0.000 0.292 85 A C 0.251 177.970 177.584 0.224 0.000 1.112 85 A CA -0.579 51.531 52.037 0.120 0.000 0.707 85 A CB 1.492 20.373 19.000 -0.199 0.000 1.302 85 A HN 0.523 nan 8.150 nan 0.000 0.409 86 D N -0.449 120.123 120.400 0.286 0.000 2.423 86 D HA 0.392 5.134 4.640 0.170 0.000 0.212 86 D C 0.700 177.192 176.300 0.321 0.000 1.060 86 D CA 1.534 55.677 54.000 0.239 0.000 0.872 86 D CB 1.248 42.128 40.800 0.133 0.000 1.012 86 D HN 1.156 nan 8.370 nan 0.000 0.503 87 G N 0.959 109.996 108.800 0.395 0.000 2.359 87 G HA2 0.154 4.216 3.960 0.170 0.000 0.314 87 G HA3 0.154 4.216 3.960 0.170 0.000 0.314 87 G C -1.896 173.051 174.900 0.078 0.000 1.364 87 G CA -0.770 44.528 45.100 0.330 0.000 0.978 87 G HN 0.089 nan 8.290 nan 0.000 0.615 88 I N -0.030 120.601 120.570 0.101 0.000 2.785 88 I HA 0.867 5.139 4.170 0.170 0.000 0.302 88 I C -0.199 175.947 176.117 0.047 0.000 1.069 88 I CA -0.967 60.297 61.300 -0.061 0.000 1.045 88 I CB 1.977 39.840 38.000 -0.228 0.000 1.236 88 I HN 1.568 nan 8.210 nan 0.000 0.429 89 A N 5.431 128.276 122.820 0.042 0.000 2.515 89 A HA 0.625 5.048 4.320 0.170 0.000 0.298 89 A C -1.747 175.898 177.584 0.101 0.000 1.059 89 A CA -0.427 51.682 52.037 0.121 0.000 0.698 89 A CB 1.289 20.291 19.000 0.003 0.000 1.289 89 A HN 0.628 nan 8.150 nan 0.000 0.404 90 F N 3.167 123.070 119.950 -0.078 0.000 2.408 90 F HA 0.774 5.406 4.527 0.174 0.000 0.344 90 F C -0.857 174.854 175.800 -0.148 0.000 1.112 90 F CA -1.508 56.164 58.000 -0.546 0.000 1.096 90 F CB 0.726 39.395 39.000 -0.551 0.000 1.129 90 F HN 0.603 nan 8.300 nan 0.000 0.486 91 F N 5.007 124.170 119.950 -1.312 0.000 2.664 91 F HA 0.823 5.260 4.527 -0.149 0.000 0.317 91 F C -2.004 173.236 175.800 -0.934 0.000 1.108 91 F CA -2.161 55.281 58.000 -0.929 0.000 0.957 91 F CB 1.078 39.764 39.000 -0.523 0.000 1.365 91 F HN 0.287 nan 8.300 nan 0.000 0.475 92 I N 1.907 122.149 120.570 -0.546 0.000 2.499 92 I HA 0.809 5.081 4.170 0.170 0.000 0.288 92 I C -0.548 175.451 176.117 -0.197 0.000 1.048 92 I CA -0.858 60.158 61.300 -0.474 0.000 1.062 92 I CB 1.581 39.378 38.000 -0.338 0.000 1.238 92 I HN 1.068 nan 8.210 nan 0.000 0.426 93 A N 6.655 129.365 122.820 -0.184 0.000 2.588 93 A HA 0.887 5.309 4.320 0.170 0.000 0.290 93 A C -2.993 174.567 177.584 -0.039 0.000 1.136 93 A CA -1.636 50.375 52.037 -0.044 0.000 0.681 93 A CB 1.443 20.485 19.000 0.070 0.000 1.282 93 A HN 0.380 nan 8.150 nan 0.000 0.421 94 P HA 0.174 nan 4.420 nan 0.000 0.267 94 P C -2.004 175.292 177.300 -0.007 0.000 1.200 94 P CA -0.567 62.541 63.100 0.012 0.000 0.772 94 P CB 0.235 31.944 31.700 0.015 0.000 0.855 95 P HA -0.196 nan 4.420 nan 0.000 0.217 95 P C 0.531 177.811 177.300 -0.033 0.000 1.148 95 P CA 1.583 64.672 63.100 -0.018 0.000 0.828 95 P CB -0.223 31.471 31.700 -0.011 0.000 0.783 96 D N -2.412 117.972 120.400 -0.027 0.000 2.370 96 D HA -0.000 4.742 4.640 0.170 0.000 0.230 96 D C 0.170 176.455 176.300 -0.025 0.000 1.143 96 D CA -0.025 53.956 54.000 -0.030 0.000 0.834 96 D CB -1.261 39.521 40.800 -0.030 0.000 0.944 96 D HN -0.034 nan 8.370 nan 0.000 0.504 97 T N 0.526 115.070 114.554 -0.017 0.000 2.928 97 T HA 0.341 4.793 4.350 0.170 0.000 0.305 97 T C 0.106 174.801 174.700 -0.009 0.000 1.035 97 T CA 0.229 62.324 62.100 -0.007 0.000 1.145 97 T CB 0.388 69.279 68.868 0.038 0.000 0.963 97 T HN 0.431 nan 8.240 nan 0.000 0.545 98 T N 2.236 116.773 114.554 -0.030 0.000 2.865 98 T HA 0.565 5.017 4.350 0.170 0.000 0.294 98 T C -0.006 174.654 174.700 -0.067 0.000 1.119 98 T CA -1.007 61.072 62.100 -0.036 0.000 1.007 98 T CB 0.696 69.545 68.868 -0.033 0.000 1.225 98 T HN 0.560 nan 8.240 nan 0.000 0.515 99 I N 2.584 123.113 120.570 -0.069 0.000 2.664 99 I HA 0.186 4.458 4.170 0.170 0.000 0.284 99 I C -2.018 174.048 176.117 -0.084 0.000 1.154 99 I CA -1.457 59.785 61.300 -0.096 0.000 1.402 99 I CB 0.006 37.960 38.000 -0.077 0.000 1.395 99 I HN 0.466 nan 8.210 nan 0.000 0.545 100 P HA 0.020 nan 4.420 nan 0.000 0.271 100 P C -0.277 176.991 177.300 -0.053 0.000 1.218 100 P CA -0.256 62.798 63.100 -0.076 0.000 0.780 100 P CB 0.632 32.278 31.700 -0.091 0.000 0.901 101 S N 1.803 117.481 115.700 -0.036 0.000 2.533 101 S HA 0.357 4.929 4.470 0.170 0.000 0.282 101 S C 1.287 175.875 174.600 -0.019 0.000 1.304 101 S CA 0.759 58.944 58.200 -0.025 0.000 1.063 101 S CB -1.204 61.985 63.200 -0.019 0.000 0.881 101 S HN 0.884 nan 8.310 nan 0.000 0.493 102 G N 3.263 112.054 108.800 -0.015 0.000 2.176 102 G HA2 -0.263 3.799 3.960 0.170 0.000 0.252 102 G HA3 -0.263 3.799 3.960 0.170 0.000 0.252 102 G C 0.464 175.362 174.900 -0.003 0.000 1.024 102 G CA 0.557 45.654 45.100 -0.005 0.000 0.755 102 G HN 1.502 nan 8.290 nan 0.000 0.507 103 S N -0.630 115.059 115.700 -0.019 0.000 2.622 103 S HA 0.567 5.139 4.470 0.170 0.000 0.236 103 S C 1.388 175.977 174.600 -0.018 0.000 0.956 103 S CA 0.591 58.778 58.200 -0.021 0.000 0.971 103 S CB 0.685 63.848 63.200 -0.062 0.000 0.782 103 S HN 1.421 nan 8.310 nan 0.000 0.468 104 G N 0.694 109.490 108.800 -0.007 0.000 2.570 104 G HA2 0.494 4.556 3.960 0.170 0.000 0.276 104 G HA3 0.494 4.556 3.960 0.170 0.000 0.276 104 G C 0.930 175.845 174.900 0.025 0.000 1.346 104 G CA -0.134 44.963 45.100 -0.005 0.000 1.034 104 G HN 1.083 nan 8.290 nan 0.000 0.512 105 G N -0.418 108.393 108.800 0.018 0.000 2.651 105 G HA2 -0.056 4.006 3.960 0.170 0.000 0.315 105 G HA3 -0.056 4.006 3.960 0.170 0.000 0.315 105 G C 1.591 176.553 174.900 0.102 0.000 1.258 105 G CA 1.167 46.287 45.100 0.033 0.000 1.002 105 G HN 1.837 nan 8.290 nan 0.000 0.551 106 G N -0.262 108.658 108.800 0.201 0.000 2.535 106 G HA2 0.171 4.233 3.960 0.170 0.000 0.218 106 G HA3 0.171 4.233 3.960 0.170 0.000 0.218 106 G C 1.600 176.717 174.900 0.363 0.000 1.122 106 G CA 1.156 46.490 45.100 0.390 0.000 0.769 106 G HN 0.676 nan 8.290 nan 0.000 0.549 107 L N -0.270 121.064 121.223 0.184 0.000 2.591 107 L HA 0.303 4.745 4.340 0.170 0.000 0.228 107 L C 1.141 178.053 176.870 0.070 0.000 1.133 107 L CA -0.148 54.737 54.840 0.075 0.000 0.880 107 L CB -0.138 41.943 42.059 0.038 0.000 1.033 107 L HN 0.133 nan 8.230 nan 0.000 0.450 108 L N 0.357 121.606 121.223 0.044 0.000 4.312 108 L HA -0.321 4.122 4.340 0.170 0.000 0.427 108 L C 1.199 177.981 176.870 -0.147 0.000 1.149 108 L CA 0.455 55.270 54.840 -0.042 0.000 0.978 108 L CB -2.422 39.623 42.059 -0.023 0.000 1.963 108 L HN 0.571 nan 8.230 nan 0.000 0.970 109 G N -1.043 107.678 108.800 -0.131 0.000 2.155 109 G HA2 -0.324 3.738 3.960 0.170 0.000 0.257 109 G HA3 -0.324 3.738 3.960 0.170 0.000 0.257 109 G C 0.603 175.305 174.900 -0.330 0.000 0.983 109 G CA 0.522 45.504 45.100 -0.196 0.000 0.676 109 G HN 0.424 nan 8.290 nan 0.000 0.528 110 L N -2.215 118.790 121.223 -0.364 0.000 2.500 110 L HA 0.483 4.925 4.340 0.170 0.000 0.219 110 L C 0.695 177.077 176.870 -0.814 0.000 1.057 110 L CA 0.256 54.680 54.840 -0.694 0.000 0.854 110 L CB 0.195 41.742 42.059 -0.854 0.000 1.078 110 L HN 0.150 nan 8.230 nan 0.000 0.480 111 F N -0.339 119.487 119.950 -0.207 0.000 2.577 111 F HA 0.666 5.309 4.527 0.193 0.000 0.318 111 F C 0.364 176.078 175.800 -0.142 0.000 1.065 111 F CA -1.172 56.723 58.000 -0.176 0.000 0.929 111 F CB 1.143 40.016 39.000 -0.213 0.000 1.237 111 F HN -0.289 nan 8.300 nan 0.000 0.468 112 A N 2.207 125.075 122.820 0.080 0.000 2.316 112 A HA 0.558 4.980 4.320 0.170 0.000 0.284 112 A C -1.999 175.595 177.584 0.016 0.000 1.115 112 A CA -1.437 50.613 52.037 0.022 0.000 0.812 112 A CB 0.460 19.463 19.000 0.006 0.000 1.064 112 A HN 0.599 nan 8.150 nan 0.000 0.489 113 P HA -0.161 nan 4.420 nan 0.000 0.215 113 P C 1.699 178.990 177.300 -0.014 0.000 1.157 113 P CA 2.121 65.218 63.100 -0.006 0.000 0.874 113 P CB 0.132 31.842 31.700 0.016 0.000 0.790 114 G N -1.242 107.555 108.800 -0.004 0.000 2.462 114 G HA2 -0.207 3.855 3.960 0.170 0.000 0.220 114 G HA3 -0.207 3.855 3.960 0.170 0.000 0.220 114 G C 1.052 175.943 174.900 -0.015 0.000 1.121 114 G CA 1.705 46.802 45.100 -0.005 0.000 0.758 114 G HN 0.426 nan 8.290 nan 0.000 0.559 115 T N -3.275 111.271 114.554 -0.014 0.000 3.231 115 T HA 0.619 5.071 4.350 0.170 0.000 0.292 115 T C 1.951 176.623 174.700 -0.046 0.000 1.001 115 T CA 0.801 62.891 62.100 -0.017 0.000 0.920 115 T CB 0.850 69.725 68.868 0.012 0.000 1.140 115 T HN 0.241 nan 8.240 nan 0.000 0.525 116 A N 2.005 124.756 122.820 -0.114 0.000 2.032 116 A HA -0.116 4.306 4.320 0.170 0.000 0.221 116 A C 2.048 179.326 177.584 -0.510 0.000 1.165 116 A CA 1.262 53.106 52.037 -0.322 0.000 0.645 116 A CB -0.435 18.314 19.000 -0.418 0.000 0.807 116 A HN 0.632 nan 8.150 nan 0.000 0.453 117 Q N -1.073 118.544 119.800 -0.306 0.000 2.155 117 Q HA 0.127 4.569 4.340 0.170 0.000 0.220 117 Q C -0.348 175.565 176.000 -0.145 0.000 0.819 117 Q CA -0.352 55.291 55.803 -0.266 0.000 1.032 117 Q CB 0.348 28.971 28.738 -0.193 0.000 1.151 117 Q HN 0.481 nan 8.270 nan 0.000 0.487 118 N N 1.481 120.120 118.700 -0.102 0.000 2.500 118 N HA 0.011 4.854 4.740 0.170 0.000 0.236 118 N C 0.869 176.364 175.510 -0.024 0.000 1.022 118 N CA 0.225 53.247 53.050 -0.046 0.000 0.935 118 N CB 1.274 39.747 38.487 -0.024 0.000 1.147 118 N HN 0.158 nan 8.380 nan 0.000 0.512 119 T N -0.618 113.923 114.554 -0.023 0.000 2.929 119 T HA -0.165 4.287 4.350 0.170 0.000 0.271 119 T C 1.601 176.314 174.700 0.023 0.000 1.085 119 T CA 1.539 63.641 62.100 0.003 0.000 1.125 119 T CB -0.175 68.694 68.868 0.001 0.000 0.874 119 T HN 0.400 nan 8.240 nan 0.000 0.494 120 S N 0.485 116.195 115.700 0.016 0.000 2.593 120 S HA 0.541 5.113 4.470 0.170 0.000 0.217 120 S C 1.901 176.516 174.600 0.025 0.000 0.966 120 S CA 0.029 58.242 58.200 0.021 0.000 0.914 120 S CB -0.132 63.078 63.200 0.016 0.000 0.776 120 S HN 0.677 nan 8.310 nan 0.000 0.523 121 A N 1.276 124.112 122.820 0.026 0.000 2.348 121 A HA 0.387 4.809 4.320 0.170 0.000 0.224 121 A C 0.517 178.124 177.584 0.039 0.000 1.227 121 A CA -0.415 51.638 52.037 0.028 0.000 0.885 121 A CB 0.060 19.073 19.000 0.021 0.000 0.933 121 A HN 0.469 nan 8.150 nan 0.000 0.506 122 N N -0.132 118.602 118.700 0.057 0.000 2.381 122 N HA 0.451 5.293 4.740 0.170 0.000 0.294 122 N C -1.151 174.388 175.510 0.049 0.000 1.216 122 N CA -0.332 52.757 53.050 0.065 0.000 0.803 122 N CB 1.248 39.835 38.487 0.166 0.000 1.372 122 N HN 0.200 nan 8.380 nan 0.000 0.500 123 Q N 1.043 120.855 119.800 0.020 0.000 3.021 123 Q HA 0.467 4.909 4.340 0.170 0.000 0.234 123 Q C -1.652 174.346 176.000 -0.004 0.000 0.930 123 Q CA -0.337 55.480 55.803 0.023 0.000 0.714 123 Q CB 1.895 30.651 28.738 0.031 0.000 1.325 123 Q HN 0.329 nan 8.270 nan 0.000 0.473 124 V N 2.653 122.569 119.914 0.004 0.000 3.023 124 V HA 0.567 4.789 4.120 0.170 0.000 0.294 124 V C -1.943 174.161 176.094 0.017 0.000 1.324 124 V CA -0.487 61.798 62.300 -0.025 0.000 0.979 124 V CB 2.232 33.958 31.823 -0.162 0.000 1.093 124 V HN 0.594 nan 8.190 nan 0.000 0.434 125 I N 5.561 126.133 120.570 0.002 0.000 2.447 125 I HA 0.869 5.142 4.170 0.170 0.000 0.287 125 I C -0.028 176.087 176.117 -0.002 0.000 1.023 125 I CA -0.461 60.853 61.300 0.023 0.000 1.083 125 I CB 1.841 39.859 38.000 0.031 0.000 1.245 125 I HN 0.892 nan 8.210 nan 0.000 0.434 126 A N 5.669 128.508 122.820 0.033 0.000 2.539 126 A HA 0.831 5.253 4.320 0.170 0.000 0.296 126 A C -1.388 176.242 177.584 0.077 0.000 1.073 126 A CA -0.523 51.529 52.037 0.024 0.000 0.700 126 A CB 2.053 21.050 19.000 -0.004 0.000 1.296 126 A HN 0.350 nan 8.150 nan 0.000 0.405 127 V N 2.489 122.489 119.914 0.143 0.000 2.334 127 V HA 0.395 4.617 4.120 0.170 0.000 0.281 127 V C -0.118 175.995 176.094 0.032 0.000 1.016 127 V CA -0.340 62.031 62.300 0.120 0.000 0.832 127 V CB 0.973 32.990 31.823 0.323 0.000 0.999 127 V HN 0.997 nan 8.190 nan 0.000 0.439 128 E N 4.149 124.258 120.200 -0.152 0.000 2.214 128 E HA 0.671 5.123 4.350 0.170 0.000 0.274 128 E C -1.562 174.705 176.600 -0.556 0.000 0.977 128 E CA -0.737 55.569 56.400 -0.156 0.000 0.827 128 E CB 1.739 31.421 29.700 -0.030 0.000 1.130 128 E HN 0.401 nan 8.360 nan 0.000 0.394 129 F N 1.554 121.424 119.950 -0.133 0.000 2.443 129 F HA 0.226 4.849 4.527 0.160 0.000 0.369 129 F C -0.355 175.442 175.800 -0.006 0.000 1.090 129 F CA -0.928 56.890 58.000 -0.304 0.000 1.129 129 F CB 1.249 40.009 39.000 -0.401 0.000 1.367 129 F HN 0.440 nan 8.300 nan 0.000 0.465 130 D N 1.764 122.169 120.400 0.010 0.000 2.317 130 D HA 0.149 4.891 4.640 0.170 0.000 0.234 130 D C 1.015 177.461 176.300 0.245 0.000 1.112 130 D CA 0.074 54.102 54.000 0.047 0.000 0.840 130 D CB 1.512 42.116 40.800 -0.327 0.000 1.078 130 D HN 0.576 nan 8.370 nan 0.000 0.486 131 T N 0.818 115.617 114.554 0.408 0.000 3.040 131 T HA 0.172 4.624 4.350 0.170 0.000 0.250 131 T C 0.464 175.453 174.700 0.482 0.000 1.058 131 T CA -0.311 62.049 62.100 0.435 0.000 0.988 131 T CB -0.053 69.044 68.868 0.382 0.000 0.993 131 T HN 0.202 nan 8.240 nan 0.000 0.519 132 F N 3.199 123.315 119.950 0.277 0.000 2.449 132 F HA 0.514 5.143 4.527 0.170 0.000 0.342 132 F C -0.686 175.209 175.800 0.159 0.000 1.127 132 F CA -2.013 56.056 58.000 0.114 0.000 0.975 132 F CB 1.464 40.493 39.000 0.049 0.000 1.146 132 F HN 0.201 nan 8.300 nan 0.000 0.444 133 Y N 3.485 123.497 120.300 -0.480 0.000 2.738 133 Y HA 0.649 5.299 4.550 0.168 0.000 0.249 133 Y C 0.245 175.831 175.900 -0.524 0.000 1.153 133 Y CA -1.127 56.757 58.100 -0.359 0.000 1.165 133 Y CB -1.045 37.320 38.460 -0.159 0.000 1.235 133 Y HN 0.565 nan 8.280 nan 0.000 0.559 134 A N 1.983 124.124 122.820 -1.130 0.000 2.563 134 A HA -0.016 4.406 4.320 0.170 0.000 0.256 134 A C 1.189 178.545 177.584 -0.380 0.000 1.056 134 A CA 0.082 51.689 52.037 -0.715 0.000 0.775 134 A CB 0.338 18.962 19.000 -0.626 0.000 0.973 134 A HN 0.554 nan 8.150 nan 0.000 0.516 135 Q N 1.640 121.280 119.800 -0.267 0.000 2.439 135 Q HA -0.165 4.277 4.340 0.170 0.000 0.211 135 Q C 1.192 177.086 176.000 -0.176 0.000 0.978 135 Q CA 1.653 57.333 55.803 -0.205 0.000 0.897 135 Q CB -0.057 28.599 28.738 -0.138 0.000 0.956 135 Q HN 1.017 nan 8.270 nan 0.000 0.483 136 D N -1.173 119.138 120.400 -0.149 0.000 2.305 136 D HA -0.054 4.688 4.640 0.170 0.000 0.206 136 D C 1.514 177.759 176.300 -0.092 0.000 0.974 136 D CA 1.154 55.096 54.000 -0.097 0.000 0.871 136 D CB 0.136 40.900 40.800 -0.060 0.000 0.947 136 D HN 0.182 nan 8.370 nan 0.000 0.516 137 S N 0.044 115.675 115.700 -0.116 0.000 2.748 137 S HA 0.069 4.641 4.470 0.170 0.000 0.241 137 S C 1.044 175.445 174.600 -0.333 0.000 1.064 137 S CA -0.413 57.730 58.200 -0.094 0.000 0.892 137 S CB -0.622 62.609 63.200 0.051 0.000 0.810 137 S HN 0.076 nan 8.310 nan 0.000 0.555 138 N N 3.103 121.502 118.700 -0.503 0.000 3.331 138 N HA 0.135 4.977 4.740 0.170 0.000 0.303 138 N C 0.683 175.502 175.510 -1.151 0.000 1.326 138 N CA 0.484 52.785 53.050 -1.249 0.000 1.207 138 N CB 0.569 38.626 38.487 -0.717 0.000 1.477 138 N HN 0.666 nan 8.380 nan 0.000 0.541 139 T N -2.112 111.952 114.554 -0.818 0.000 2.897 139 T HA -0.165 4.287 4.350 0.170 0.000 0.271 139 T C 1.549 176.082 174.700 -0.278 0.000 1.084 139 T CA 0.755 62.626 62.100 -0.381 0.000 1.123 139 T CB -0.402 68.383 68.868 -0.137 0.000 0.865 139 T HN 0.682 nan 8.240 nan 0.000 0.496 140 W N 1.392 122.668 121.300 -0.040 0.000 2.678 140 W HA 0.412 5.175 4.660 0.172 0.000 0.256 140 W C -0.318 176.147 176.519 -0.090 0.000 1.280 140 W CA -0.720 56.584 57.345 -0.067 0.000 1.345 140 W CB -0.360 29.055 29.460 -0.077 0.000 1.118 140 W HN -0.061 nan 8.180 nan 0.000 0.629 141 D N 2.901 123.082 120.400 -0.365 0.000 2.313 141 D HA 0.166 4.908 4.640 0.170 0.000 0.247 141 D C -1.792 174.316 176.300 -0.319 0.000 1.094 141 D CA -1.693 52.167 54.000 -0.232 0.000 0.925 141 D CB 0.800 41.513 40.800 -0.145 0.000 1.188 141 D HN -0.110 nan 8.370 nan 0.000 0.430 142 P HA 0.075 nan 4.420 nan 0.000 0.274 142 P C -0.205 176.666 177.300 -0.714 0.000 1.256 142 P CA -0.439 62.255 63.100 -0.676 0.000 0.795 142 P CB 0.693 31.798 31.700 -0.992 0.000 1.038 143 N N 0.753 119.049 118.700 -0.673 0.000 3.259 143 N HA 0.137 4.979 4.740 0.170 0.000 0.308 143 N C -1.209 174.003 175.510 -0.496 0.000 1.334 143 N CA -0.256 52.598 53.050 -0.326 0.000 1.202 143 N CB -1.204 37.237 38.487 -0.078 0.000 1.485 143 N HN 0.302 nan 8.380 nan 0.000 0.549 144 Y N -3.045 116.791 120.300 -0.773 0.000 2.717 144 Y HA 0.428 5.079 4.550 0.169 0.000 0.345 144 Y C -3.168 172.272 175.900 -0.767 0.000 1.187 144 Y CA -2.462 54.980 58.100 -1.096 0.000 1.128 144 Y CB -0.131 38.102 38.460 -0.378 0.000 1.360 144 Y HN -0.082 nan 8.280 nan 0.000 0.467 145 P HA 0.145 nan 4.420 nan 0.000 0.266 145 P C -0.834 176.739 177.300 0.456 0.000 1.195 145 P CA 1.044 64.234 63.100 0.150 0.000 0.768 145 P CB 0.694 32.450 31.700 0.093 0.000 0.838 146 H N 0.757 120.094 119.070 0.446 0.000 3.014 146 H HA 0.497 5.156 4.556 0.172 0.000 0.337 146 H C -1.224 174.203 175.328 0.165 0.000 1.320 146 H CA -1.088 55.184 56.048 0.373 0.000 1.128 146 H CB 0.610 30.535 29.762 0.272 0.000 1.862 146 H HN 0.219 nan 8.280 nan 0.000 0.536 147 I N 1.081 121.672 120.570 0.034 0.000 2.377 147 I HA 0.528 4.800 4.170 0.170 0.000 0.293 147 I C 0.434 176.490 176.117 -0.101 0.000 0.987 147 I CA -0.367 60.706 61.300 -0.378 0.000 1.185 147 I CB 1.789 39.486 38.000 -0.506 0.000 1.341 147 I HN 0.769 nan 8.210 nan 0.000 0.455 148 G N 6.420 115.132 108.800 -0.147 0.000 2.563 148 G HA2 0.732 4.794 3.960 0.170 0.000 0.302 148 G HA3 0.732 4.794 3.960 0.170 0.000 0.302 148 G C -1.116 173.742 174.900 -0.070 0.000 1.301 148 G CA -0.531 44.563 45.100 -0.010 0.000 0.965 148 G HN 0.447 nan 8.290 nan 0.000 0.480 149 I N 1.479 122.011 120.570 -0.064 0.000 2.339 149 I HA 0.259 4.531 4.170 0.170 0.000 0.290 149 I C -1.023 175.036 176.117 -0.096 0.000 0.994 149 I CA -0.728 60.531 61.300 -0.068 0.000 1.191 149 I CB 1.840 39.781 38.000 -0.098 0.000 1.343 149 I HN 0.217 nan 8.210 nan 0.000 0.458 150 D N 6.570 126.952 120.400 -0.029 0.000 2.344 150 D HA 0.363 5.105 4.640 0.170 0.000 0.239 150 D C -0.579 175.737 176.300 0.027 0.000 1.064 150 D CA -0.154 53.842 54.000 -0.007 0.000 0.829 150 D CB 2.508 43.357 40.800 0.080 0.000 1.129 150 D HN 0.031 nan 8.370 nan 0.000 0.506 151 V N 4.074 123.986 119.914 -0.003 0.000 2.305 151 V HA 0.201 4.423 4.120 0.170 0.000 0.275 151 V C 0.221 176.353 176.094 0.063 0.000 1.020 151 V CA -0.812 61.514 62.300 0.043 0.000 0.811 151 V CB 0.558 32.410 31.823 0.047 0.000 1.031 151 V HN 0.549 nan 8.190 nan 0.000 0.439 152 N N 1.739 120.523 118.700 0.139 0.000 2.753 152 N HA -0.180 4.662 4.740 0.170 0.000 0.251 152 N C 0.047 175.637 175.510 0.133 0.000 1.097 152 N CA 1.603 54.763 53.050 0.183 0.000 0.786 152 N CB -0.699 37.842 38.487 0.090 0.000 1.137 152 N HN 0.787 nan 8.380 nan 0.000 0.566 153 S N -0.932 114.742 115.700 -0.044 0.000 2.542 153 S HA 0.458 5.030 4.470 0.170 0.000 0.276 153 S C 0.433 174.491 174.600 -0.903 0.000 1.148 153 S CA -0.698 57.171 58.200 -0.552 0.000 0.886 153 S CB 1.036 64.052 63.200 -0.307 0.000 1.109 153 S HN 0.030 nan 8.310 nan 0.000 0.458 154 I N 3.229 122.936 120.570 -1.438 0.000 2.756 154 I HA 0.189 4.461 4.170 0.170 0.000 0.262 154 I C 1.201 176.923 176.117 -0.659 0.000 1.225 154 I CA 0.914 61.529 61.300 -1.141 0.000 1.472 154 I CB -0.283 36.879 38.000 -1.397 0.000 1.094 154 I HN 0.632 nan 8.210 nan 0.000 0.454 155 R N 0.907 121.114 120.500 -0.488 0.000 2.296 155 R HA 0.248 4.690 4.340 0.170 0.000 0.327 155 R C -0.120 176.104 176.300 -0.127 0.000 1.137 155 R CA -0.151 55.847 56.100 -0.170 0.000 1.020 155 R CB 0.165 30.410 30.300 -0.092 0.000 1.110 155 R HN 0.192 nan 8.270 nan 0.000 0.499 156 S N 2.538 118.200 115.700 -0.064 0.000 2.573 156 S HA -0.090 4.483 4.470 0.170 0.000 0.297 156 S C 1.678 176.209 174.600 -0.115 0.000 1.280 156 S CA -0.052 58.103 58.200 -0.076 0.000 1.061 156 S CB 1.134 64.324 63.200 -0.016 0.000 0.812 156 S HN 0.624 nan 8.310 nan 0.000 0.500 157 V N -0.347 119.445 119.914 -0.202 0.000 3.041 157 V HA 0.254 4.476 4.120 0.170 0.000 0.260 157 V C 0.456 176.416 176.094 -0.223 0.000 1.105 157 V CA 1.229 63.374 62.300 -0.259 0.000 1.125 157 V CB -0.894 30.603 31.823 -0.543 0.000 0.730 157 V HN 0.747 nan 8.190 nan 0.000 0.479 158 K N 0.584 120.872 120.400 -0.188 0.000 2.572 158 K HA 0.587 5.009 4.320 0.170 0.000 0.263 158 K C -0.783 175.802 176.600 -0.026 0.000 0.932 158 K CA 0.369 56.608 56.287 -0.081 0.000 0.838 158 K CB 2.100 34.558 32.500 -0.070 0.000 1.366 158 K HN 0.433 nan 8.250 nan 0.000 0.425 159 T N -0.469 114.101 114.554 0.028 0.000 2.883 159 T HA 0.762 5.214 4.350 0.170 0.000 0.301 159 T C -0.825 173.956 174.700 0.135 0.000 1.158 159 T CA -0.454 61.697 62.100 0.085 0.000 1.007 159 T CB 1.293 70.192 68.868 0.051 0.000 1.186 159 T HN 0.867 nan 8.240 nan 0.000 0.499 160 V N -2.838 117.187 119.914 0.185 0.000 2.925 160 V HA 0.997 5.219 4.120 0.170 0.000 0.311 160 V C 0.049 176.299 176.094 0.261 0.000 1.104 160 V CA -1.048 61.366 62.300 0.190 0.000 0.954 160 V CB 0.753 32.678 31.823 0.169 0.000 1.022 160 V HN 1.429 nan 8.190 nan 0.000 0.427 161 K N 1.675 122.166 120.400 0.152 0.000 2.448 161 K HA 0.467 4.889 4.320 0.170 0.000 0.278 161 K C -0.954 175.835 176.600 0.316 0.000 1.009 161 K CA 0.512 56.845 56.287 0.076 0.000 0.995 161 K CB 0.410 32.774 32.500 -0.227 0.000 0.917 161 K HN 1.526 nan 8.250 nan 0.000 0.481 162 W N 1.603 122.935 121.300 0.054 0.000 3.107 162 W HA 0.463 5.227 4.660 0.174 0.000 0.331 162 W C -1.479 175.052 176.519 0.021 0.000 1.204 162 W CA -1.009 56.266 57.345 -0.116 0.000 1.184 162 W CB 1.707 31.038 29.460 -0.214 0.000 1.421 162 W HN 0.707 nan 8.180 nan 0.000 0.544 163 D N 4.216 124.277 120.400 -0.565 0.000 2.217 163 D HA 0.225 4.968 4.640 0.170 0.000 0.243 163 D C -0.600 175.102 176.300 -0.996 0.000 1.054 163 D CA -0.719 52.983 54.000 -0.497 0.000 0.838 163 D CB 2.025 42.771 40.800 -0.090 0.000 1.162 163 D HN 0.304 nan 8.370 nan 0.000 0.472 164 R N 2.309 122.345 120.500 -0.773 0.000 2.308 164 R HA 0.306 4.748 4.340 0.170 0.000 0.305 164 R C -0.495 175.615 176.300 -0.317 0.000 1.053 164 R CA -0.382 55.334 56.100 -0.641 0.000 0.957 164 R CB 0.731 30.826 30.300 -0.343 0.000 1.022 164 R HN 0.367 nan 8.270 nan 0.000 0.461 165 R N 3.275 123.648 120.500 -0.212 0.000 2.435 165 R HA 0.108 4.550 4.340 0.170 0.000 0.308 165 R C -1.297 174.956 176.300 -0.078 0.000 0.975 165 R CA -0.825 55.139 56.100 -0.227 0.000 0.867 165 R CB 1.518 31.508 30.300 -0.517 0.000 1.171 165 R HN 0.676 nan 8.270 nan 0.000 0.470 166 D N 1.073 121.438 120.400 -0.057 0.000 2.487 166 D HA 0.115 4.857 4.640 0.170 0.000 0.243 166 D C 1.245 177.547 176.300 0.002 0.000 1.154 166 D CA 1.997 55.992 54.000 -0.009 0.000 0.876 166 D CB 0.614 41.406 40.800 -0.013 0.000 1.161 166 D HN 0.744 nan 8.370 nan 0.000 0.478 167 G N 2.827 111.649 108.800 0.036 0.000 2.189 167 G HA2 -0.320 3.742 3.960 0.170 0.000 0.267 167 G HA3 -0.320 3.742 3.960 0.170 0.000 0.267 167 G C 0.231 175.158 174.900 0.045 0.000 0.975 167 G CA 0.209 45.333 45.100 0.041 0.000 0.644 167 G HN 0.581 nan 8.290 nan 0.000 0.537 168 Q N 0.424 120.256 119.800 0.054 0.000 2.256 168 Q HA 0.572 5.014 4.340 0.170 0.000 0.257 168 Q C -0.191 175.894 176.000 0.142 0.000 0.936 168 Q CA -0.375 55.477 55.803 0.082 0.000 0.903 168 Q CB 1.538 30.288 28.738 0.020 0.000 1.263 168 Q HN 0.225 nan 8.270 nan 0.000 0.440 169 S N 1.982 117.740 115.700 0.097 0.000 2.528 169 S HA 0.249 4.821 4.470 0.170 0.000 0.277 169 S C -0.612 173.951 174.600 -0.062 0.000 1.297 169 S CA -0.476 57.721 58.200 -0.005 0.000 1.052 169 S CB 0.336 63.537 63.200 0.001 0.000 0.917 169 S HN 0.351 nan 8.310 nan 0.000 0.492 170 L N 4.665 125.646 121.223 -0.404 0.000 2.296 170 L HA 0.458 4.900 4.340 0.170 0.000 0.286 170 L C -0.427 176.138 176.870 -0.508 0.000 1.023 170 L CA -0.187 54.288 54.840 -0.609 0.000 0.812 170 L CB 0.958 42.441 42.059 -0.960 0.000 1.223 170 L HN 0.487 nan 8.230 nan 0.000 0.421 171 N N 3.895 122.398 118.700 -0.328 0.000 2.438 171 N HA 0.500 5.342 4.740 0.170 0.000 0.282 171 N C -1.323 173.999 175.510 -0.313 0.000 1.037 171 N CA -0.229 52.666 53.050 -0.258 0.000 0.942 171 N CB 2.130 40.539 38.487 -0.131 0.000 1.136 171 N HN 0.354 nan 8.380 nan 0.000 0.481 172 V N 2.802 122.428 119.914 -0.480 0.000 2.735 172 V HA 0.464 4.686 4.120 0.170 0.000 0.310 172 V C -0.533 175.297 176.094 -0.439 0.000 1.061 172 V CA -0.872 61.115 62.300 -0.522 0.000 0.913 172 V CB 2.178 33.456 31.823 -0.909 0.000 1.005 172 V HN 0.425 nan 8.190 nan 0.000 0.428 173 L N 5.244 126.360 121.223 -0.178 0.000 2.372 173 L HA 0.736 5.179 4.340 0.170 0.000 0.274 173 L C -0.830 176.063 176.870 0.039 0.000 0.988 173 L CA -0.077 54.728 54.840 -0.058 0.000 0.833 173 L CB 1.772 43.817 42.059 -0.024 0.000 1.236 173 L HN 0.457 nan 8.230 nan 0.000 0.410 174 V N 4.262 124.247 119.914 0.119 0.000 2.417 174 V HA 0.682 4.904 4.120 0.170 0.000 0.291 174 V C 0.023 176.245 176.094 0.213 0.000 1.024 174 V CA -0.270 62.165 62.300 0.225 0.000 0.861 174 V CB 1.702 33.741 31.823 0.359 0.000 0.985 174 V HN 0.863 nan 8.190 nan 0.000 0.436 175 T N 5.113 119.746 114.554 0.133 0.000 2.893 175 T HA 0.640 5.092 4.350 0.170 0.000 0.291 175 T C -1.301 173.345 174.700 -0.090 0.000 1.028 175 T CA -0.337 61.760 62.100 -0.006 0.000 0.995 175 T CB 1.736 70.581 68.868 -0.038 0.000 1.051 175 T HN 0.433 nan 8.240 nan 0.000 0.470 176 F N 3.412 123.024 119.950 -0.562 0.000 2.536 176 F HA 0.525 5.157 4.527 0.175 0.000 0.322 176 F C -0.743 174.816 175.800 -0.402 0.000 1.144 176 F CA -1.044 56.609 58.000 -0.579 0.000 0.924 176 F CB 1.230 39.581 39.000 -1.082 0.000 1.181 176 F HN 0.390 nan 8.300 nan 0.000 0.438 177 N N 8.314 126.452 118.700 -0.937 0.000 2.469 177 N HA 0.330 5.172 4.740 0.170 0.000 0.253 177 N C -2.061 172.851 175.510 -0.997 0.000 0.970 177 N CA -2.369 50.260 53.050 -0.702 0.000 0.940 177 N CB 2.123 40.363 38.487 -0.413 0.000 1.128 177 N HN 0.347 nan 8.380 nan 0.000 0.503 178 P HA -0.111 nan 4.420 nan 0.000 0.222 178 P C 1.212 178.356 177.300 -0.260 0.000 1.147 178 P CA 0.739 63.587 63.100 -0.419 0.000 0.790 178 P CB 0.556 32.207 31.700 -0.081 0.000 0.780 179 S N 0.163 115.720 115.700 -0.238 0.000 2.355 179 S HA -0.097 4.475 4.470 0.170 0.000 0.222 179 S C 1.914 176.419 174.600 -0.158 0.000 1.031 179 S CA 2.323 60.432 58.200 -0.152 0.000 0.993 179 S CB -1.036 62.088 63.200 -0.127 0.000 0.859 179 S HN 0.376 nan 8.310 nan 0.000 0.453 180 T N -2.182 112.242 114.554 -0.216 0.000 3.022 180 T HA 0.358 4.810 4.350 0.170 0.000 0.250 180 T C 0.713 175.292 174.700 -0.202 0.000 1.060 180 T CA 0.029 62.021 62.100 -0.180 0.000 1.013 180 T CB -0.234 68.535 68.868 -0.165 0.000 0.982 180 T HN 0.499 nan 8.240 nan 0.000 0.508 181 R N 0.359 120.664 120.500 -0.325 0.000 3.875 181 R HA -0.117 4.325 4.340 0.170 0.000 0.321 181 R C -1.181 175.034 176.300 -0.142 0.000 1.196 181 R CA 0.518 56.471 56.100 -0.246 0.000 0.868 181 R CB -2.386 27.896 30.300 -0.029 0.000 1.333 181 R HN 0.425 nan 8.270 nan 0.000 0.522 182 N N 0.868 119.408 118.700 -0.268 0.000 2.444 182 N HA 0.283 5.125 4.740 0.170 0.000 0.271 182 N C -0.777 174.726 175.510 -0.012 0.000 1.069 182 N CA -0.372 52.617 53.050 -0.103 0.000 0.965 182 N CB 1.040 39.461 38.487 -0.111 0.000 1.092 182 N HN 0.080 nan 8.380 nan 0.000 0.476 183 L N 2.944 124.286 121.223 0.198 0.000 2.276 183 L HA 0.441 4.883 4.340 0.170 0.000 0.286 183 L C -0.978 176.004 176.870 0.188 0.000 1.024 183 L CA -0.371 54.645 54.840 0.293 0.000 0.826 183 L CB 0.386 42.678 42.059 0.389 0.000 1.211 183 L HN 0.453 nan 8.230 nan 0.000 0.422 184 D N 4.281 124.757 120.400 0.126 0.000 2.185 184 D HA 0.498 5.240 4.640 0.170 0.000 0.247 184 D C -0.854 175.522 176.300 0.127 0.000 1.027 184 D CA -0.145 53.916 54.000 0.102 0.000 0.861 184 D CB 2.656 43.483 40.800 0.046 0.000 1.202 184 D HN 0.245 nan 8.370 nan 0.000 0.453 185 V N 1.851 121.838 119.914 0.121 0.000 2.531 185 V HA 0.382 4.604 4.120 0.170 0.000 0.301 185 V C -0.224 175.932 176.094 0.103 0.000 1.034 185 V CA -0.748 61.630 62.300 0.130 0.000 0.865 185 V CB 2.153 34.057 31.823 0.134 0.000 0.995 185 V HN 0.287 nan 8.190 nan 0.000 0.424 186 V N 3.917 123.882 119.914 0.085 0.000 2.482 186 V HA 0.862 5.084 4.120 0.170 0.000 0.295 186 V C 0.057 176.185 176.094 0.057 0.000 1.026 186 V CA -0.392 61.951 62.300 0.072 0.000 0.856 186 V CB 1.719 33.565 31.823 0.039 0.000 1.001 186 V HN 1.007 nan 8.190 nan 0.000 0.424 187 A N 3.637 126.525 122.820 0.112 0.000 2.365 187 A HA 1.016 5.438 4.320 0.170 0.000 0.318 187 A C -0.122 177.531 177.584 0.115 0.000 1.091 187 A CA -0.426 51.654 52.037 0.072 0.000 0.763 187 A CB 1.945 21.017 19.000 0.121 0.000 1.248 187 A HN 0.972 nan 8.150 nan 0.000 0.442 188 T N -1.071 113.473 114.554 -0.017 0.000 2.916 188 T HA 0.680 5.132 4.350 0.170 0.000 0.305 188 T C -0.871 173.781 174.700 -0.080 0.000 1.119 188 T CA -0.449 61.658 62.100 0.012 0.000 1.008 188 T CB 0.749 69.626 68.868 0.015 0.000 1.129 188 T HN 0.447 nan 8.240 nan 0.000 0.480 189 Y N 0.793 121.174 120.300 0.136 0.000 2.458 189 Y HA 0.413 5.066 4.550 0.171 0.000 0.322 189 Y C 2.301 178.225 175.900 0.040 0.000 1.259 189 Y CA -0.301 57.852 58.100 0.088 0.000 1.302 189 Y CB 1.621 40.153 38.460 0.120 0.000 1.314 189 Y HN 0.908 nan 8.280 nan 0.000 0.509 190 S N -0.930 114.902 115.700 0.221 0.000 2.469 190 S HA -0.187 4.385 4.470 0.170 0.000 0.238 190 S C 0.954 175.605 174.600 0.086 0.000 0.998 190 S CA 1.431 59.698 58.200 0.112 0.000 0.957 190 S CB -0.410 62.840 63.200 0.083 0.000 0.764 190 S HN 0.818 nan 8.310 nan 0.000 0.514 191 D N 0.147 120.608 120.400 0.102 0.000 2.340 191 D HA 0.247 4.989 4.640 0.170 0.000 0.220 191 D C 1.414 177.746 176.300 0.054 0.000 1.039 191 D CA 0.621 54.656 54.000 0.059 0.000 0.866 191 D CB -0.505 40.317 40.800 0.037 0.000 0.913 191 D HN 0.584 nan 8.370 nan 0.000 0.523 192 G N -0.393 108.450 108.800 0.073 0.000 2.194 192 G HA2 -0.252 3.810 3.960 0.170 0.000 0.236 192 G HA3 -0.252 3.810 3.960 0.170 0.000 0.236 192 G C 0.409 175.330 174.900 0.035 0.000 0.987 192 G CA 0.140 45.266 45.100 0.044 0.000 0.635 192 G HN 0.424 nan 8.290 nan 0.000 0.520 193 T N 1.762 116.360 114.554 0.074 0.000 2.867 193 T HA 0.410 4.862 4.350 0.170 0.000 0.297 193 T C 0.450 175.117 174.700 -0.054 0.000 0.989 193 T CA 0.562 62.670 62.100 0.014 0.000 1.159 193 T CB 1.152 70.099 68.868 0.131 0.000 0.928 193 T HN 0.558 nan 8.240 nan 0.000 0.538 194 R N 2.299 122.656 120.500 -0.239 0.000 2.670 194 R HA 0.510 4.952 4.340 0.170 0.000 0.289 194 R C -1.668 174.388 176.300 -0.407 0.000 0.965 194 R CA -0.746 55.237 56.100 -0.195 0.000 0.899 194 R CB 1.137 31.391 30.300 -0.077 0.000 1.173 194 R HN 0.610 nan 8.270 nan 0.000 0.456 195 Y N 1.047 121.410 120.300 0.104 0.000 2.406 195 Y HA 0.383 5.037 4.550 0.173 0.000 0.340 195 Y C -0.507 175.437 175.900 0.073 0.000 0.975 195 Y CA -0.822 57.347 58.100 0.116 0.000 1.056 195 Y CB 2.420 40.987 38.460 0.178 0.000 1.210 195 Y HN 0.457 nan 8.280 nan 0.000 0.448 196 E N 1.853 122.170 120.200 0.194 0.000 2.293 196 E HA 0.729 5.181 4.350 0.170 0.000 0.270 196 E C -1.666 175.006 176.600 0.119 0.000 0.879 196 E CA -1.092 55.385 56.400 0.128 0.000 0.756 196 E CB 3.447 33.196 29.700 0.081 0.000 1.208 196 E HN 0.351 nan 8.360 nan 0.000 0.428 197 V N 1.427 121.403 119.914 0.104 0.000 2.969 197 V HA 0.634 4.856 4.120 0.170 0.000 0.304 197 V C -1.610 174.550 176.094 0.109 0.000 1.192 197 V CA -0.264 62.096 62.300 0.100 0.000 0.962 197 V CB 2.252 34.125 31.823 0.084 0.000 1.045 197 V HN 0.650 nan 8.190 nan 0.000 0.428 198 S N 5.030 120.804 115.700 0.124 0.000 2.549 198 S HA 0.842 5.414 4.470 0.170 0.000 0.280 198 S C -1.875 172.863 174.600 0.230 0.000 1.109 198 S CA -0.398 57.889 58.200 0.145 0.000 0.905 198 S CB 1.773 65.027 63.200 0.091 0.000 1.081 198 S HN 1.077 nan 8.310 nan 0.000 0.477 199 Y N 1.628 121.969 120.300 0.069 0.000 2.513 199 Y HA 0.453 5.105 4.550 0.171 0.000 0.340 199 Y C -0.933 175.016 175.900 0.082 0.000 1.055 199 Y CA -0.560 57.581 58.100 0.069 0.000 1.020 199 Y CB 1.494 40.000 38.460 0.075 0.000 1.301 199 Y HN 0.739 nan 8.280 nan 0.000 0.453 200 E N 4.845 124.725 120.200 -0.534 0.000 2.167 200 E HA 0.550 5.002 4.350 0.170 0.000 0.284 200 E C -1.912 174.380 176.600 -0.514 0.000 1.016 200 E CA -0.520 55.655 56.400 -0.376 0.000 0.817 200 E CB 1.531 31.058 29.700 -0.289 0.000 1.080 200 E HN 0.506 nan 8.360 nan 0.000 0.397 201 V N 4.629 124.491 119.914 -0.088 0.000 2.891 201 V HA 0.176 4.398 4.120 0.170 0.000 0.304 201 V C -1.560 174.599 176.094 0.108 0.000 1.171 201 V CA -0.884 61.426 62.300 0.017 0.000 0.943 201 V CB 2.115 34.053 31.823 0.191 0.000 1.037 201 V HN 0.772 nan 8.190 nan 0.000 0.427 202 D N 4.586 125.003 120.400 0.027 0.000 2.365 202 D HA 0.178 4.921 4.640 0.170 0.000 0.237 202 D C 1.226 177.474 176.300 -0.086 0.000 1.190 202 D CA 0.318 54.318 54.000 0.000 0.000 0.867 202 D CB 1.844 42.608 40.800 -0.060 0.000 1.050 202 D HN 0.620 nan 8.370 nan 0.000 0.491 203 V N 3.128 122.957 119.914 -0.142 0.000 2.594 203 V HA -0.195 4.027 4.120 0.170 0.000 0.253 203 V C 2.049 177.946 176.094 -0.329 0.000 1.069 203 V CA 1.067 63.227 62.300 -0.233 0.000 1.082 203 V CB -0.622 30.995 31.823 -0.344 0.000 0.680 203 V HN 0.393 nan 8.190 nan 0.000 0.469 204 R N 1.956 122.109 120.500 -0.578 0.000 2.152 204 R HA -0.065 4.377 4.340 0.170 0.000 0.232 204 R C 2.378 178.321 176.300 -0.596 0.000 1.117 204 R CA 1.578 56.983 56.100 -1.160 0.000 0.981 204 R CB -0.487 29.008 30.300 -1.342 0.000 0.870 204 R HN 0.804 nan 8.270 nan 0.000 0.451 205 S N -0.994 114.526 115.700 -0.300 0.000 2.575 205 S HA 0.095 4.668 4.470 0.170 0.000 0.215 205 S C 1.476 176.047 174.600 -0.048 0.000 0.966 205 S CA -0.123 57.995 58.200 -0.136 0.000 0.911 205 S CB 0.639 63.784 63.200 -0.093 0.000 0.780 205 S HN 0.016 nan 8.310 nan 0.000 0.514 206 V N 0.228 120.115 119.914 -0.045 0.000 3.219 206 V HA 0.446 4.668 4.120 0.170 0.000 0.240 206 V C 0.348 176.478 176.094 0.060 0.000 1.222 206 V CA 0.297 62.606 62.300 0.015 0.000 1.181 206 V CB 0.043 31.873 31.823 0.012 0.000 0.941 206 V HN 0.386 nan 8.190 nan 0.000 0.471 207 L N 1.794 123.074 121.223 0.096 0.000 2.341 207 L HA 0.531 4.973 4.340 0.170 0.000 0.267 207 L C -2.466 174.648 176.870 0.406 0.000 1.009 207 L CA -1.919 53.032 54.840 0.186 0.000 0.819 207 L CB 2.346 44.491 42.059 0.143 0.000 1.323 207 L HN 0.019 nan 8.230 nan 0.000 0.425 208 P HA 0.072 nan 4.420 nan 0.000 0.274 208 P C -0.165 177.241 177.300 0.177 0.000 1.260 208 P CA -0.216 63.050 63.100 0.275 0.000 0.793 208 P CB 0.879 32.665 31.700 0.144 0.000 1.048 209 E N -0.485 119.540 120.200 -0.291 0.000 2.110 209 E HA -0.140 4.312 4.350 0.170 0.000 0.193 209 E C -0.039 176.367 176.600 -0.323 0.000 0.988 209 E CA 1.432 57.377 56.400 -0.758 0.000 0.804 209 E CB -0.102 29.147 29.700 -0.753 0.000 0.745 209 E HN 0.469 nan 8.360 nan 0.000 0.458 210 W N 0.566 121.801 121.300 -0.108 0.000 2.573 210 W HA 0.397 5.154 4.660 0.162 0.000 0.326 210 W C -0.232 176.271 176.519 -0.026 0.000 1.049 210 W CA -0.725 56.587 57.345 -0.056 0.000 1.220 210 W CB 1.311 30.692 29.460 -0.131 0.000 1.373 210 W HN -0.240 nan 8.180 nan 0.000 0.507 211 V N -0.024 120.008 119.914 0.196 0.000 3.182 211 V HA 0.695 4.917 4.120 0.170 0.000 0.308 211 V C -0.809 175.306 176.094 0.036 0.000 1.240 211 V CA -1.853 60.494 62.300 0.079 0.000 1.063 211 V CB 2.189 34.020 31.823 0.013 0.000 1.076 211 V HN 0.567 nan 8.190 nan 0.000 0.446 212 R N 0.197 120.656 120.500 -0.067 0.000 2.740 212 R HA 0.863 5.305 4.340 0.170 0.000 0.282 212 R C -1.134 174.985 176.300 -0.301 0.000 0.969 212 R CA -0.567 55.462 56.100 -0.119 0.000 0.918 212 R CB 2.288 32.518 30.300 -0.116 0.000 1.175 212 R HN 1.026 nan 8.270 nan 0.000 0.464 213 V N -1.288 118.446 119.914 -0.300 0.000 2.864 213 V HA 1.026 5.248 4.120 0.170 0.000 0.314 213 V C 0.038 175.873 176.094 -0.433 0.000 1.073 213 V CA -0.350 61.650 62.300 -0.499 0.000 0.956 213 V CB 1.706 33.292 31.823 -0.396 0.000 1.023 213 V HN 0.961 nan 8.190 nan 0.000 0.435 214 G N 1.483 109.734 108.800 -0.915 0.000 2.348 214 G HA2 0.601 4.663 3.960 0.170 0.000 0.296 214 G HA3 0.601 4.663 3.960 0.170 0.000 0.296 214 G C -2.075 172.201 174.900 -1.040 0.000 1.258 214 G CA -0.654 43.975 45.100 -0.785 0.000 0.868 214 G HN 0.738 nan 8.290 nan 0.000 0.488 215 F N -0.056 119.717 119.950 -0.294 0.000 2.577 215 F HA 0.850 5.441 4.527 0.107 0.000 0.318 215 F C 0.446 176.299 175.800 0.089 0.000 1.065 215 F CA -0.766 57.175 58.000 -0.098 0.000 0.929 215 F CB 2.661 41.448 39.000 -0.354 0.000 1.237 215 F HN 0.531 nan 8.300 nan 0.000 0.468 216 S N 0.947 116.718 115.700 0.118 0.000 2.546 216 S HA 0.940 5.512 4.470 0.170 0.000 0.274 216 S C -1.429 173.075 174.600 -0.161 0.000 1.121 216 S CA -0.264 57.867 58.200 -0.115 0.000 0.887 216 S CB 1.490 64.409 63.200 -0.468 0.000 1.094 216 S HN 1.087 nan 8.310 nan 0.000 0.474 217 A N 1.792 124.483 122.820 -0.216 0.000 2.606 217 A HA 1.008 5.430 4.320 0.170 0.000 0.293 217 A C -0.950 176.429 177.584 -0.340 0.000 1.082 217 A CA -0.197 51.611 52.037 -0.382 0.000 0.685 217 A CB 1.229 19.895 19.000 -0.557 0.000 1.284 217 A HN 1.804 nan 8.150 nan 0.000 0.408 218 A N -0.050 122.532 122.820 -0.396 0.000 2.612 218 A HA 0.869 5.291 4.320 0.170 0.000 0.293 218 A C -0.759 176.796 177.584 -0.048 0.000 1.075 218 A CA -0.232 51.704 52.037 -0.169 0.000 0.680 218 A CB 1.294 20.238 19.000 -0.093 0.000 1.279 218 A HN 1.525 nan 8.150 nan 0.000 0.411 219 S N -0.453 115.272 115.700 0.041 0.000 2.571 219 S HA 0.678 5.250 4.470 0.170 0.000 0.284 219 S C 0.557 175.180 174.600 0.039 0.000 1.128 219 S CA 0.003 58.266 58.200 0.104 0.000 0.970 219 S CB 1.740 65.067 63.200 0.212 0.000 1.039 219 S HN 1.444 nan 8.310 nan 0.000 0.485 220 G N 1.307 110.095 108.800 -0.019 0.000 3.226 220 G HA2 0.208 4.270 3.960 0.170 0.000 0.190 220 G HA3 0.208 4.270 3.960 0.170 0.000 0.190 220 G C 0.672 175.560 174.900 -0.020 0.000 1.988 220 G CA -0.025 45.052 45.100 -0.039 0.000 0.859 220 G HN 0.579 nan 8.290 nan 0.000 0.631 221 E N 0.355 120.505 120.200 -0.083 0.000 2.072 221 E HA -0.012 4.440 4.350 0.170 0.000 0.191 221 E C 0.946 177.549 176.600 0.005 0.000 0.985 221 E CA 0.788 57.168 56.400 -0.033 0.000 0.801 221 E CB -0.058 29.597 29.700 -0.074 0.000 0.750 221 E HN 0.248 nan 8.360 nan 0.000 0.452 222 Q N -0.286 119.409 119.800 -0.175 0.000 2.221 222 Q HA 0.365 4.807 4.340 0.170 0.000 0.242 222 Q C -0.648 175.294 176.000 -0.096 0.000 0.940 222 Q CA -0.358 55.291 55.803 -0.256 0.000 0.896 222 Q CB 0.899 29.422 28.738 -0.359 0.000 1.226 222 Q HN 0.069 nan 8.270 nan 0.000 0.463 223 Y N -2.374 117.904 120.300 -0.036 0.000 2.670 223 Y HA 0.720 5.370 4.550 0.167 0.000 0.334 223 Y C -1.099 174.804 175.900 0.005 0.000 1.185 223 Y CA -1.315 56.788 58.100 0.006 0.000 1.053 223 Y CB 1.351 39.815 38.460 0.007 0.000 1.298 223 Y HN 0.602 nan 8.280 nan 0.000 0.459 224 Q N -0.738 119.174 119.800 0.186 0.000 2.721 224 Q HA 0.460 4.902 4.340 0.170 0.000 0.282 224 Q C -1.639 174.308 176.000 -0.089 0.000 0.932 224 Q CA -0.961 54.852 55.803 0.017 0.000 0.816 224 Q CB 1.778 30.453 28.738 -0.106 0.000 1.506 224 Q HN 0.909 nan 8.270 nan 0.000 0.399 225 T N -0.888 113.620 114.554 -0.077 0.000 2.913 225 T HA 0.462 4.915 4.350 0.170 0.000 0.297 225 T C -0.621 173.949 174.700 -0.216 0.000 1.029 225 T CA -0.192 61.884 62.100 -0.041 0.000 1.104 225 T CB 0.330 69.214 68.868 0.028 0.000 0.964 225 T HN 0.616 nan 8.240 nan 0.000 0.532 226 H N 0.408 119.529 119.070 0.083 0.000 2.791 226 H HA 0.406 5.072 4.556 0.183 0.000 0.272 226 H C -0.465 174.889 175.328 0.043 0.000 1.188 226 H CA -0.576 55.516 56.048 0.072 0.000 1.436 226 H CB 0.779 30.550 29.762 0.015 0.000 1.467 226 H HN 0.666 nan 8.280 nan 0.000 0.500 227 T N 3.617 118.271 114.554 0.167 0.000 2.743 227 T HA 0.197 4.649 4.350 0.170 0.000 0.292 227 T C -0.069 174.702 174.700 0.119 0.000 0.972 227 T CA -0.661 61.508 62.100 0.114 0.000 0.967 227 T CB 0.724 69.660 68.868 0.114 0.000 0.926 227 T HN 0.211 nan 8.240 nan 0.000 0.459 228 L N 3.924 125.136 121.223 -0.018 0.000 2.278 228 L HA 0.365 4.807 4.340 0.170 0.000 0.287 228 L C 0.988 177.928 176.870 0.117 0.000 1.072 228 L CA 0.313 55.106 54.840 -0.078 0.000 0.819 228 L CB 0.421 42.199 42.059 -0.467 0.000 1.176 228 L HN 0.635 nan 8.230 nan 0.000 0.435 229 E N 1.802 122.144 120.200 0.236 0.000 2.166 229 E HA 0.120 4.572 4.350 0.170 0.000 0.192 229 E C -0.157 176.665 176.600 0.369 0.000 0.967 229 E CA 0.662 57.238 56.400 0.294 0.000 0.840 229 E CB 0.342 30.157 29.700 0.190 0.000 0.795 229 E HN 0.739 nan 8.360 nan 0.000 0.470 230 S N -0.896 115.034 115.700 0.383 0.000 2.565 230 S HA 0.531 5.103 4.470 0.170 0.000 0.269 230 S C -2.071 172.839 174.600 0.516 0.000 1.153 230 S CA -1.073 57.312 58.200 0.309 0.000 0.835 230 S CB 1.720 65.037 63.200 0.195 0.000 1.122 230 S HN 0.216 nan 8.310 nan 0.000 0.462 231 W N 2.046 123.504 121.300 0.263 0.000 3.827 231 W HA 0.636 5.415 4.660 0.198 0.000 0.307 231 W C -1.615 175.152 176.519 0.413 0.000 1.204 231 W CA -0.225 57.372 57.345 0.420 0.000 1.250 231 W CB 1.329 31.112 29.460 0.539 0.000 1.281 231 W HN 1.287 nan 8.180 nan 0.000 0.494 232 S N 4.997 120.886 115.700 0.315 0.000 2.536 232 S HA 0.878 5.450 4.470 0.170 0.000 0.287 232 S C -1.597 172.874 174.600 -0.216 0.000 1.101 232 S CA -0.593 57.562 58.200 -0.074 0.000 0.950 232 S CB 2.419 65.614 63.200 -0.009 0.000 1.056 232 S HN 0.653 nan 8.310 nan 0.000 0.481 233 F N 1.239 120.667 119.950 -0.869 0.000 2.591 233 F HA 0.742 5.387 4.527 0.196 0.000 0.309 233 F C -0.683 174.710 175.800 -0.678 0.000 1.098 233 F CA -0.014 57.508 58.000 -0.796 0.000 0.937 233 F CB 2.306 40.555 39.000 -1.253 0.000 1.250 233 F HN 0.856 nan 8.300 nan 0.000 0.447 234 T N 3.060 116.998 114.554 -1.026 0.000 2.956 234 T HA 0.684 5.136 4.350 0.170 0.000 0.312 234 T C -1.756 172.532 174.700 -0.687 0.000 1.151 234 T CA -0.295 61.423 62.100 -0.636 0.000 1.024 234 T CB 1.099 69.765 68.868 -0.336 0.000 1.140 234 T HN 0.989 nan 8.240 nan 0.000 0.473 235 S N 2.244 117.758 115.700 -0.310 0.000 2.536 235 S HA 0.806 5.379 4.470 0.170 0.000 0.271 235 S C -1.167 173.426 174.600 -0.011 0.000 1.134 235 S CA -0.741 57.405 58.200 -0.089 0.000 0.897 235 S CB 2.030 65.278 63.200 0.080 0.000 1.094 235 S HN 0.729 nan 8.310 nan 0.000 0.473 236 T N 2.922 117.479 114.554 0.005 0.000 3.071 236 T HA 0.403 4.855 4.350 0.170 0.000 0.311 236 T C -0.439 174.241 174.700 -0.032 0.000 1.042 236 T CA -0.632 61.457 62.100 -0.019 0.000 1.028 236 T CB 0.857 69.703 68.868 -0.037 0.000 1.068 236 T HN 0.677 nan 8.240 nan 0.000 0.451 237 L N 3.828 125.004 121.223 -0.079 0.000 2.453 237 L HA 0.488 4.930 4.340 0.170 0.000 0.272 237 L C -0.442 176.327 176.870 -0.169 0.000 1.182 237 L CA -0.148 54.608 54.840 -0.140 0.000 0.858 237 L CB 0.278 42.192 42.059 -0.242 0.000 1.120 237 L HN 0.420 nan 8.230 nan 0.000 0.474 238 L N 2.669 123.795 121.223 -0.161 0.000 2.409 238 L HA 0.402 4.844 4.340 0.170 0.000 0.262 238 L C -1.045 175.730 176.870 -0.158 0.000 0.992 238 L CA -0.937 53.805 54.840 -0.164 0.000 0.817 238 L CB 1.985 44.005 42.059 -0.065 0.000 1.350 238 L HN 0.272 nan 8.230 nan 0.000 0.411 239 Y N 0.517 120.813 120.300 -0.007 0.000 2.442 239 Y HA 0.144 4.797 4.550 0.172 0.000 0.330 239 Y C 0.710 176.605 175.900 -0.008 0.000 1.129 239 Y CA 0.134 58.232 58.100 -0.002 0.000 1.365 239 Y CB 0.665 39.123 38.460 -0.003 0.000 1.233 239 Y HN 0.354 nan 8.280 nan 0.000 0.529 240 T N 4.028 118.674 114.554 0.154 0.000 2.801 240 T HA 0.759 5.211 4.350 0.170 0.000 0.306 240 T C -0.231 174.506 174.700 0.062 0.000 1.020 240 T CA -0.516 61.627 62.100 0.073 0.000 0.948 240 T CB 0.166 69.059 68.868 0.043 0.000 0.962 240 T HN 0.774 nan 8.240 nan 0.000 0.465 241 A N 0.000 122.843 122.820 0.038 0.000 2.254 241 A HA 0.000 4.422 4.320 0.170 0.000 0.244 241 A CA 0.000 52.047 52.037 0.016 0.000 0.836 241 A CB 0.000 19.007 19.000 0.011 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486