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 2phu_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 0.000 176.320 176.300 0.033 0.000 2.045 2 D CA 0.000 54.029 54.000 0.048 0.000 0.868 2 D CB 0.000 40.804 40.800 0.007 0.000 0.688 3 S N 0.440 116.177 115.700 0.062 0.000 2.547 3 S HA 0.785 5.355 4.470 0.167 0.000 0.281 3 S C -1.193 173.462 174.600 0.092 0.000 1.118 3 S CA -0.799 57.434 58.200 0.055 0.000 0.947 3 S CB 2.796 66.009 63.200 0.022 0.000 1.053 3 S HN 0.112 nan 8.310 nan 0.000 0.482 4 L N 1.404 122.691 121.223 0.106 0.000 2.445 4 L HA 0.900 5.341 4.340 0.167 0.000 0.262 4 L C -0.893 176.026 176.870 0.082 0.000 0.974 4 L CA 0.148 55.079 54.840 0.151 0.000 0.822 4 L CB 2.159 44.374 42.059 0.259 0.000 1.339 4 L HN 1.007 nan 8.230 nan 0.000 0.409 5 S N 3.521 119.251 115.700 0.048 0.000 2.533 5 S HA 0.910 5.480 4.470 0.167 0.000 0.271 5 S C -1.590 172.965 174.600 -0.076 0.000 1.143 5 S CA -0.395 57.739 58.200 -0.111 0.000 0.891 5 S CB 0.947 64.081 63.200 -0.110 0.000 1.105 5 S HN 0.826 nan 8.310 nan 0.000 0.468 6 F N 0.281 120.093 119.950 -0.230 0.000 2.678 6 F HA 0.870 5.494 4.527 0.163 0.000 0.308 6 F C -0.405 175.174 175.800 -0.368 0.000 1.118 6 F CA -0.621 57.155 58.000 -0.373 0.000 0.959 6 F CB 0.943 39.546 39.000 -0.663 0.000 1.305 6 F HN 0.770 nan 8.300 nan 0.000 0.443 7 G N 1.151 109.869 108.800 -0.137 0.000 2.701 7 G HA2 0.625 4.685 3.960 0.167 0.000 0.300 7 G HA3 0.625 4.685 3.960 0.167 0.000 0.300 7 G C -2.413 172.341 174.900 -0.245 0.000 1.410 7 G CA -0.753 44.276 45.100 -0.118 0.000 1.014 7 G HN 0.520 nan 8.290 nan 0.000 0.509 8 F N 2.570 122.486 119.950 -0.058 0.000 2.359 8 F HA 0.362 5.006 4.527 0.194 0.000 0.370 8 F C -1.678 173.975 175.800 -0.245 0.000 1.077 8 F CA -2.148 55.702 58.000 -0.251 0.000 1.136 8 F CB 2.681 41.291 39.000 -0.650 0.000 1.387 8 F HN 0.289 nan 8.300 nan 0.000 0.468 9 P HA -0.067 nan 4.420 nan 0.000 0.218 9 P C 0.310 177.605 177.300 -0.008 0.000 1.149 9 P CA 1.335 64.439 63.100 0.007 0.000 0.817 9 P CB 0.256 31.956 31.700 0.001 0.000 0.785 10 T N -5.420 109.090 114.554 -0.074 0.000 2.731 10 T HA 0.525 4.975 4.350 0.167 0.000 0.300 10 T C -1.321 173.277 174.700 -0.169 0.000 1.283 10 T CA -0.714 61.365 62.100 -0.036 0.000 1.005 10 T CB 0.783 69.691 68.868 0.066 0.000 1.420 10 T HN -0.313 nan 8.240 nan 0.000 0.503 11 F N 1.485 121.559 119.950 0.207 0.000 2.453 11 F HA 0.484 5.127 4.527 0.193 0.000 0.358 11 F C -2.569 173.338 175.800 0.178 0.000 1.129 11 F CA -2.138 55.996 58.000 0.223 0.000 1.200 11 F CB 1.200 40.290 39.000 0.150 0.000 1.431 11 F HN 0.291 nan 8.300 nan 0.000 0.503 12 P HA 0.113 nan 4.420 nan 0.000 0.269 12 P C 0.883 178.314 177.300 0.218 0.000 1.215 12 P CA 0.485 63.709 63.100 0.208 0.000 0.780 12 P CB 0.891 32.686 31.700 0.159 0.000 0.898 13 S N 1.156 116.944 115.700 0.147 0.000 2.440 13 S HA -0.173 4.397 4.470 0.167 0.000 0.238 13 S C 1.135 175.805 174.600 0.116 0.000 1.010 13 S CA 1.404 59.670 58.200 0.109 0.000 0.972 13 S CB -0.901 62.334 63.200 0.059 0.000 0.774 13 S HN 0.536 nan 8.310 nan 0.000 0.501 14 D N 1.888 122.364 120.400 0.127 0.000 2.558 14 D HA 0.236 4.976 4.640 0.167 0.000 0.221 14 D C -0.325 176.075 176.300 0.167 0.000 1.143 14 D CA -0.193 53.879 54.000 0.119 0.000 1.010 14 D CB -0.014 40.839 40.800 0.089 0.000 1.068 14 D HN 0.169 nan 8.370 nan 0.000 0.511 15 Q N 1.792 121.722 119.800 0.216 0.000 2.230 15 Q HA 0.318 4.758 4.340 0.167 0.000 0.253 15 Q C 0.534 176.654 176.000 0.201 0.000 0.919 15 Q CA -0.465 55.502 55.803 0.274 0.000 0.908 15 Q CB 1.998 30.987 28.738 0.417 0.000 1.245 15 Q HN 0.247 nan 8.270 nan 0.000 0.437 16 K N 0.708 121.197 120.400 0.149 0.000 2.474 16 K HA 0.194 4.614 4.320 0.167 0.000 0.202 16 K C 0.261 176.853 176.600 -0.013 0.000 1.248 16 K CA 0.185 56.512 56.287 0.066 0.000 0.946 16 K CB 0.758 33.281 32.500 0.038 0.000 1.102 16 K HN 0.387 nan 8.250 nan 0.000 0.541 17 N N 1.039 119.720 118.700 -0.032 0.000 2.251 17 N HA 0.173 5.013 4.740 0.167 0.000 0.217 17 N C -0.256 175.045 175.510 -0.348 0.000 1.124 17 N CA 0.104 52.991 53.050 -0.271 0.000 0.843 17 N CB 0.967 39.196 38.487 -0.430 0.000 1.024 17 N HN 0.076 nan 8.380 nan 0.000 0.501 18 L N 0.990 122.093 121.223 -0.200 0.000 2.329 18 L HA 0.553 4.993 4.340 0.167 0.000 0.279 18 L C -0.053 176.529 176.870 -0.481 0.000 1.014 18 L CA -0.699 53.914 54.840 -0.379 0.000 0.814 18 L CB 2.180 43.894 42.059 -0.576 0.000 1.257 18 L HN -0.185 nan 8.230 nan 0.000 0.424 19 I N 2.682 122.992 120.570 -0.434 0.000 2.312 19 I HA 0.267 4.537 4.170 0.167 0.000 0.290 19 I C -0.713 175.190 176.117 -0.356 0.000 1.008 19 I CA -0.231 60.901 61.300 -0.281 0.000 1.226 19 I CB 0.760 38.661 38.000 -0.165 0.000 1.371 19 I HN 0.315 nan 8.210 nan 0.000 0.468 20 F N 5.047 124.977 119.950 -0.034 0.000 2.404 20 F HA 0.444 5.087 4.527 0.194 0.000 0.345 20 F C 0.459 176.239 175.800 -0.033 0.000 1.110 20 F CA -0.291 57.687 58.000 -0.037 0.000 1.130 20 F CB 1.003 39.980 39.000 -0.040 0.000 1.129 20 F HN 0.388 nan 8.300 nan 0.000 0.500 21 Q N 1.378 121.254 119.800 0.127 0.000 2.397 21 Q HA 0.614 5.054 4.340 0.167 0.000 0.275 21 Q C 0.386 176.412 176.000 0.043 0.000 1.090 21 Q CA -0.611 55.227 55.803 0.059 0.000 0.809 21 Q CB 2.572 31.321 28.738 0.019 0.000 1.362 21 Q HN 0.898 nan 8.270 nan 0.000 0.431 22 G N 2.025 110.834 108.800 0.015 0.000 2.550 22 G HA2 -0.300 3.761 3.960 0.167 0.000 0.277 22 G HA3 -0.300 3.761 3.960 0.167 0.000 0.277 22 G C -0.107 174.794 174.900 0.001 0.000 1.190 22 G CA 0.318 45.416 45.100 -0.004 0.000 0.971 22 G HN 0.753 nan 8.290 nan 0.000 0.559 23 D N 1.837 122.232 120.400 -0.008 0.000 2.339 23 D HA 0.402 5.143 4.640 0.167 0.000 0.217 23 D C 1.517 177.812 176.300 -0.009 0.000 1.050 23 D CA 0.852 54.843 54.000 -0.015 0.000 0.856 23 D CB -0.141 40.647 40.800 -0.020 0.000 0.922 23 D HN 0.885 nan 8.370 nan 0.000 0.518 24 A N 1.564 124.399 122.820 0.026 0.000 2.540 24 A HA 0.234 4.654 4.320 0.167 0.000 0.239 24 A C 0.523 178.117 177.584 0.017 0.000 1.061 24 A CA 0.411 52.487 52.037 0.065 0.000 0.758 24 A CB 0.050 19.140 19.000 0.150 0.000 0.991 24 A HN 0.272 nan 8.150 nan 0.000 0.502 25 Q N 1.077 120.848 119.800 -0.049 0.000 2.647 25 Q HA 0.603 5.043 4.340 0.167 0.000 0.283 25 Q C -1.662 174.254 176.000 -0.141 0.000 0.943 25 Q CA -0.891 54.762 55.803 -0.251 0.000 0.813 25 Q CB 0.829 29.423 28.738 -0.240 0.000 1.477 25 Q HN 0.536 nan 8.270 nan 0.000 0.393 26 I N 1.383 121.844 120.570 -0.182 0.000 2.395 26 I HA 0.418 4.688 4.170 0.167 0.000 0.289 26 I C -0.744 175.358 176.117 -0.025 0.000 1.023 26 I CA -0.618 60.656 61.300 -0.043 0.000 1.350 26 I CB 1.280 39.301 38.000 0.036 0.000 1.409 26 I HN 0.443 nan 8.210 nan 0.000 0.507 27 K N 4.272 124.680 120.400 0.013 0.000 2.535 27 K HA 0.313 4.734 4.320 0.167 0.000 0.250 27 K C -0.437 176.194 176.600 0.052 0.000 0.948 27 K CA -1.001 55.299 56.287 0.021 0.000 0.796 27 K CB 1.705 34.210 32.500 0.007 0.000 1.216 27 K HN 0.784 nan 8.250 nan 0.000 0.432 28 N N 3.209 121.943 118.700 0.056 0.000 2.714 28 N HA -0.211 4.630 4.740 0.167 0.000 0.253 28 N C -0.328 175.243 175.510 0.103 0.000 1.024 28 N CA 0.916 54.008 53.050 0.070 0.000 0.726 28 N CB -1.059 37.463 38.487 0.059 0.000 0.908 28 N HN 0.914 nan 8.380 nan 0.000 0.542 29 N N -2.923 115.854 118.700 0.128 0.000 2.708 29 N HA -0.241 4.599 4.740 0.167 0.000 0.251 29 N C -0.033 175.636 175.510 0.264 0.000 1.123 29 N CA 1.545 54.707 53.050 0.186 0.000 0.739 29 N CB -0.884 37.690 38.487 0.146 0.000 1.113 29 N HN 0.785 nan 8.380 nan 0.000 0.561 30 A N -0.820 122.133 122.820 0.221 0.000 2.556 30 A HA 0.698 5.118 4.320 0.167 0.000 0.294 30 A C -0.253 177.363 177.584 0.053 0.000 1.091 30 A CA -0.487 51.681 52.037 0.219 0.000 0.704 30 A CB 1.870 20.964 19.000 0.157 0.000 1.300 30 A HN -0.041 nan 8.150 nan 0.000 0.406 31 V N 2.481 122.308 119.914 -0.146 0.000 2.406 31 V HA 0.282 4.503 4.120 0.167 0.000 0.272 31 V C -0.450 175.580 176.094 -0.106 0.000 1.043 31 V CA -0.366 61.794 62.300 -0.233 0.000 0.915 31 V CB 1.198 32.687 31.823 -0.557 0.000 0.988 31 V HN 0.775 nan 8.190 nan 0.000 0.466 32 Q N 4.958 124.731 119.800 -0.044 0.000 2.421 32 Q HA 0.384 4.824 4.340 0.167 0.000 0.242 32 Q C 0.776 176.775 176.000 -0.003 0.000 1.024 32 Q CA -0.190 55.611 55.803 -0.002 0.000 0.891 32 Q CB 1.700 30.443 28.738 0.008 0.000 1.222 32 Q HN 0.692 nan 8.270 nan 0.000 0.483 33 L N 0.902 122.126 121.223 0.002 0.000 2.056 33 L HA -0.094 4.347 4.340 0.167 0.000 0.207 33 L C 1.190 178.064 176.870 0.006 0.000 1.078 33 L CA 1.151 55.984 54.840 -0.011 0.000 0.749 33 L CB -0.185 41.846 42.059 -0.048 0.000 0.901 33 L HN 0.482 nan 8.230 nan 0.000 0.433 34 T N -2.367 112.226 114.554 0.065 0.000 2.929 34 T HA 0.262 4.712 4.350 0.167 0.000 0.284 34 T C -0.213 174.519 174.700 0.053 0.000 1.014 34 T CA -0.899 61.243 62.100 0.071 0.000 1.051 34 T CB 2.189 71.168 68.868 0.185 0.000 1.028 34 T HN -0.032 nan 8.240 nan 0.000 0.485 35 K N 1.349 121.760 120.400 0.020 0.000 2.436 35 K HA 0.289 4.709 4.320 0.167 0.000 0.275 35 K C -0.078 176.518 176.600 -0.006 0.000 0.999 35 K CA -0.138 56.146 56.287 -0.005 0.000 0.980 35 K CB 0.125 32.610 32.500 -0.026 0.000 0.919 35 K HN 0.939 nan 8.250 nan 0.000 0.484 36 T N 0.454 114.999 114.554 -0.015 0.000 2.900 36 T HA 0.270 4.720 4.350 0.167 0.000 0.295 36 T C -0.515 174.167 174.700 -0.031 0.000 1.044 36 T CA -1.109 60.980 62.100 -0.018 0.000 0.995 36 T CB 1.393 70.262 68.868 0.002 0.000 1.072 36 T HN 0.665 nan 8.240 nan 0.000 0.473 37 D N 1.549 121.926 120.400 -0.039 0.000 2.356 37 D HA 0.405 5.145 4.640 0.167 0.000 0.258 37 D C 1.992 178.279 176.300 -0.023 0.000 1.279 37 D CA 0.013 53.991 54.000 -0.037 0.000 1.016 37 D CB -0.344 40.430 40.800 -0.044 0.000 1.107 37 D HN 0.684 nan 8.370 nan 0.000 0.544 38 S N -1.511 114.177 115.700 -0.021 0.000 2.419 38 S HA -0.142 4.428 4.470 0.167 0.000 0.233 38 S C 1.958 176.554 174.600 -0.007 0.000 1.016 38 S CA 1.701 59.892 58.200 -0.014 0.000 0.974 38 S CB -1.572 61.620 63.200 -0.013 0.000 0.786 38 S HN 0.720 nan 8.310 nan 0.000 0.492 39 N N 0.348 119.044 118.700 -0.006 0.000 2.398 39 N HA 0.391 5.231 4.740 0.167 0.000 0.188 39 N C 1.557 177.071 175.510 0.007 0.000 1.122 39 N CA 0.845 53.896 53.050 0.002 0.000 0.866 39 N CB -0.618 37.870 38.487 0.003 0.000 0.970 39 N HN 1.442 nan 8.380 nan 0.000 0.462 40 G N -0.464 108.339 108.800 0.004 0.000 2.143 40 G HA2 -0.233 3.827 3.960 0.167 0.000 0.249 40 G HA3 -0.233 3.827 3.960 0.167 0.000 0.249 40 G C -0.226 174.685 174.900 0.018 0.000 0.981 40 G CA 0.184 45.291 45.100 0.011 0.000 0.665 40 G HN 0.745 nan 8.290 nan 0.000 0.528 41 N N 1.916 120.623 118.700 0.012 0.000 2.498 41 N HA 0.485 5.326 4.740 0.167 0.000 0.287 41 N C -2.314 173.200 175.510 0.007 0.000 1.097 41 N CA -1.490 51.574 53.050 0.023 0.000 0.973 41 N CB 1.761 40.261 38.487 0.022 0.000 1.153 41 N HN 0.114 nan 8.380 nan 0.000 0.472 42 P HA 0.010 nan 4.420 nan 0.000 0.271 42 P C -0.688 176.490 177.300 -0.203 0.000 1.218 42 P CA -0.135 62.990 63.100 0.042 0.000 0.780 42 P CB 1.035 32.861 31.700 0.210 0.000 0.901 43 V N -0.715 119.029 119.914 -0.283 0.000 3.074 43 V HA 0.879 5.100 4.120 0.167 0.000 0.314 43 V C -0.043 175.791 176.094 -0.432 0.000 1.117 43 V CA -1.356 60.619 62.300 -0.543 0.000 1.014 43 V CB 1.235 32.894 31.823 -0.274 0.000 1.057 43 V HN 0.709 nan 8.190 nan 0.000 0.438 44 A N 0.925 123.479 122.820 -0.445 0.000 2.280 44 A HA 0.657 5.077 4.320 0.167 0.000 0.268 44 A C 0.834 178.390 177.584 -0.046 0.000 1.111 44 A CA 0.292 52.280 52.037 -0.081 0.000 0.814 44 A CB -0.094 18.916 19.000 0.016 0.000 1.093 44 A HN 2.189 nan 8.150 nan 0.000 0.498 45 S N -0.834 114.866 115.700 0.000 0.000 3.572 45 S HA -0.106 4.464 4.470 0.167 0.000 0.394 45 S C -0.049 174.541 174.600 -0.018 0.000 0.923 45 S CA 1.117 59.311 58.200 -0.011 0.000 1.291 45 S CB -1.625 61.564 63.200 -0.019 0.000 0.914 45 S HN 1.650 nan 8.310 nan 0.000 0.545 46 T N 0.369 114.918 114.554 -0.008 0.000 2.933 46 T HA 0.676 5.126 4.350 0.167 0.000 0.305 46 T C -0.849 173.836 174.700 -0.025 0.000 1.092 46 T CA -0.440 61.651 62.100 -0.015 0.000 1.008 46 T CB 1.622 70.486 68.868 -0.006 0.000 1.102 46 T HN 0.284 nan 8.240 nan 0.000 0.469 47 V N 2.423 122.314 119.914 -0.038 0.000 2.971 47 V HA 0.968 5.188 4.120 0.167 0.000 0.309 47 V C 0.356 176.416 176.094 -0.056 0.000 1.130 47 V CA -0.455 61.807 62.300 -0.064 0.000 0.964 47 V CB 2.097 33.879 31.823 -0.068 0.000 1.029 47 V HN 1.263 nan 8.190 nan 0.000 0.427 48 G N 2.952 111.709 108.800 -0.072 0.000 2.742 48 G HA2 0.786 4.846 3.960 0.167 0.000 0.296 48 G HA3 0.786 4.846 3.960 0.167 0.000 0.296 48 G C -1.653 173.220 174.900 -0.045 0.000 1.436 48 G CA -0.799 44.278 45.100 -0.039 0.000 0.928 48 G HN 0.612 nan 8.290 nan 0.000 0.520 49 R N -0.100 120.397 120.500 -0.004 0.000 2.739 49 R HA 0.689 5.130 4.340 0.167 0.000 0.271 49 R C -0.918 175.396 176.300 0.023 0.000 1.010 49 R CA -0.953 55.162 56.100 0.025 0.000 0.897 49 R CB 2.474 32.797 30.300 0.039 0.000 1.236 49 R HN 0.754 nan 8.270 nan 0.000 0.466 50 I N -1.248 119.323 120.570 0.001 0.000 2.730 50 I HA 0.668 4.939 4.170 0.167 0.000 0.298 50 I C -1.305 174.756 176.117 -0.093 0.000 1.089 50 I CA -1.199 60.019 61.300 -0.137 0.000 1.041 50 I CB 2.221 40.062 38.000 -0.265 0.000 1.235 50 I HN 0.373 nan 8.210 nan 0.000 0.423 51 L N 3.986 125.131 121.223 -0.130 0.000 2.422 51 L HA 0.497 4.937 4.340 0.167 0.000 0.264 51 L C -1.005 175.864 176.870 -0.001 0.000 0.984 51 L CA -0.620 54.174 54.840 -0.077 0.000 0.819 51 L CB 2.574 44.560 42.059 -0.122 0.000 1.330 51 L HN 0.557 nan 8.230 nan 0.000 0.410 52 F N 1.000 120.942 119.950 -0.013 0.000 2.443 52 F HA 0.122 4.738 4.527 0.147 0.000 0.353 52 F C 1.544 177.262 175.800 -0.136 0.000 1.101 52 F CA 0.265 58.191 58.000 -0.124 0.000 1.226 52 F CB 1.509 40.316 39.000 -0.321 0.000 1.140 52 F HN 0.667 nan 8.300 nan 0.000 0.557 53 S N 4.384 119.625 115.700 -0.765 0.000 2.359 53 S HA -0.069 4.502 4.470 0.167 0.000 0.224 53 S C 1.109 175.510 174.600 -0.332 0.000 1.035 53 S CA 0.487 58.390 58.200 -0.495 0.000 1.018 53 S CB -0.918 61.985 63.200 -0.494 0.000 0.876 53 S HN 0.849 nan 8.310 nan 0.000 0.448 54 A N 2.135 124.724 122.820 -0.385 0.000 2.477 54 A HA 0.341 4.761 4.320 0.167 0.000 0.246 54 A C 0.280 177.964 177.584 0.167 0.000 1.078 54 A CA -0.390 51.653 52.037 0.010 0.000 0.770 54 A CB -0.016 19.129 19.000 0.242 0.000 1.011 54 A HN 0.619 nan 8.150 nan 0.000 0.494 55 Q N 0.737 120.625 119.800 0.148 0.000 2.299 55 Q HA 0.426 4.866 4.340 0.167 0.000 0.246 55 Q C -0.675 175.571 176.000 0.410 0.000 0.935 55 Q CA -0.379 55.566 55.803 0.238 0.000 0.887 55 Q CB 1.443 30.295 28.738 0.190 0.000 1.223 55 Q HN 0.531 nan 8.270 nan 0.000 0.439 56 V N 1.810 121.920 119.914 0.327 0.000 2.427 56 V HA 0.093 4.314 4.120 0.167 0.000 0.286 56 V C -0.287 175.872 176.094 0.109 0.000 1.034 56 V CA -0.499 61.953 62.300 0.254 0.000 0.893 56 V CB 1.167 33.088 31.823 0.164 0.000 0.982 56 V HN 0.738 nan 8.190 nan 0.000 0.452 57 H N 4.009 122.893 119.070 -0.310 0.000 2.969 57 H HA 0.176 4.832 4.556 0.166 0.000 0.269 57 H C 0.741 175.843 175.328 -0.377 0.000 1.223 57 H CA -0.697 54.808 56.048 -0.906 0.000 1.400 57 H CB 1.008 30.066 29.762 -1.174 0.000 1.500 57 H HN 0.623 nan 8.280 nan 0.000 0.486 58 L N 7.060 128.217 121.223 -0.111 0.000 2.072 58 L HA 0.014 4.455 4.340 0.167 0.000 0.205 58 L C 0.018 176.981 176.870 0.155 0.000 1.079 58 L CA 1.021 55.915 54.840 0.089 0.000 0.752 58 L CB 0.033 42.216 42.059 0.207 0.000 0.906 58 L HN 0.627 nan 8.230 nan 0.000 0.436 59 W N -1.379 119.791 121.300 -0.216 0.000 3.074 59 W HA 0.501 5.258 4.660 0.163 0.000 0.332 59 W C -1.189 175.136 176.519 -0.323 0.000 1.253 59 W CA -0.947 56.260 57.345 -0.230 0.000 1.180 59 W CB 0.695 30.112 29.460 -0.071 0.000 1.445 59 W HN -0.067 nan 8.180 nan 0.000 0.573 60 E N 2.156 122.282 120.200 -0.124 0.000 2.255 60 E HA 0.154 4.604 4.350 0.167 0.000 0.256 60 E C 0.690 177.333 176.600 0.072 0.000 0.887 60 E CA -0.335 55.943 56.400 -0.203 0.000 0.782 60 E CB 2.428 31.962 29.700 -0.276 0.000 1.214 60 E HN 0.536 nan 8.360 nan 0.000 0.417 61 K N 2.008 122.423 120.400 0.025 0.000 2.032 61 K HA -0.172 4.248 4.320 0.167 0.000 0.209 61 K C 1.742 178.435 176.600 0.155 0.000 1.048 61 K CA 2.189 58.610 56.287 0.224 0.000 0.927 61 K CB -0.034 32.562 32.500 0.160 0.000 0.712 61 K HN 0.499 nan 8.250 nan 0.000 0.441 62 S N -0.220 115.537 115.700 0.096 0.000 2.442 62 S HA -0.114 4.457 4.470 0.167 0.000 0.236 62 S C 1.657 176.320 174.600 0.104 0.000 1.007 62 S CA 1.415 59.671 58.200 0.093 0.000 0.965 62 S CB -0.197 63.050 63.200 0.078 0.000 0.773 62 S HN 0.415 nan 8.310 nan 0.000 0.504 63 S N -0.839 114.927 115.700 0.110 0.000 2.629 63 S HA 0.411 4.982 4.470 0.167 0.000 0.236 63 S C 0.504 175.217 174.600 0.188 0.000 1.010 63 S CA 0.151 58.439 58.200 0.148 0.000 0.981 63 S CB -0.089 63.185 63.200 0.123 0.000 0.919 63 S HN 0.408 nan 8.310 nan 0.000 0.514 64 S N 1.093 116.891 115.700 0.164 0.000 3.587 64 S HA -0.166 4.404 4.470 0.167 0.000 0.337 64 S C 0.080 174.771 174.600 0.152 0.000 1.119 64 S CA 0.634 58.936 58.200 0.170 0.000 0.976 64 S CB -1.353 61.943 63.200 0.160 0.000 0.922 64 S HN 0.734 nan 8.310 nan 0.000 0.503 65 R N -0.069 120.480 120.500 0.081 0.000 2.604 65 R HA 0.716 5.156 4.340 0.167 0.000 0.287 65 R C -0.399 175.926 176.300 0.042 0.000 0.970 65 R CA -0.676 55.406 56.100 -0.030 0.000 0.946 65 R CB 1.471 31.622 30.300 -0.248 0.000 1.127 65 R HN 0.121 nan 8.270 nan 0.000 0.473 66 V N 1.265 121.204 119.914 0.042 0.000 2.789 66 V HA 0.478 4.698 4.120 0.167 0.000 0.311 66 V C -0.224 175.937 176.094 0.112 0.000 1.073 66 V CA -1.128 61.255 62.300 0.138 0.000 0.921 66 V CB 1.926 33.855 31.823 0.175 0.000 1.009 66 V HN 0.952 nan 8.190 nan 0.000 0.426 67 A N 2.770 125.701 122.820 0.185 0.000 2.388 67 A HA 0.550 4.971 4.320 0.167 0.000 0.257 67 A C 0.045 177.796 177.584 0.278 0.000 1.095 67 A CA -0.039 52.113 52.037 0.193 0.000 0.791 67 A CB -0.048 19.092 19.000 0.233 0.000 1.029 67 A HN 0.953 nan 8.150 nan 0.000 0.489 68 N N 1.025 119.802 118.700 0.128 0.000 2.425 68 N HA 0.601 5.441 4.740 0.167 0.000 0.268 68 N C -0.950 174.605 175.510 0.075 0.000 0.991 68 N CA -0.441 52.621 53.050 0.019 0.000 0.931 68 N CB 0.370 38.815 38.487 -0.070 0.000 1.130 68 N HN 0.508 nan 8.380 nan 0.000 0.493 69 F N 0.293 120.273 119.950 0.049 0.000 2.629 69 F HA 0.652 5.287 4.527 0.180 0.000 0.316 69 F C -1.109 174.609 175.800 -0.138 0.000 1.081 69 F CA -0.896 57.022 58.000 -0.136 0.000 0.954 69 F CB 1.415 40.342 39.000 -0.122 0.000 1.337 69 F HN 0.333 nan 8.300 nan 0.000 0.474 70 Q N 1.067 120.841 119.800 -0.044 0.000 2.315 70 Q HA 0.544 4.984 4.340 0.167 0.000 0.273 70 Q C -1.646 174.328 176.000 -0.045 0.000 1.053 70 Q CA -1.107 54.684 55.803 -0.019 0.000 0.817 70 Q CB 2.473 31.154 28.738 -0.095 0.000 1.326 70 Q HN 0.821 nan 8.270 nan 0.000 0.423 71 S N 1.914 117.709 115.700 0.157 0.000 2.707 71 S HA 0.283 4.853 4.470 0.167 0.000 0.303 71 S C -1.402 173.359 174.600 0.269 0.000 1.132 71 S CA -0.433 57.940 58.200 0.289 0.000 1.046 71 S CB 1.146 64.456 63.200 0.183 0.000 1.004 71 S HN 0.478 nan 8.310 nan 0.000 0.483 72 Q N 4.473 124.470 119.800 0.328 0.000 2.322 72 Q HA 0.606 5.046 4.340 0.167 0.000 0.265 72 Q C -1.463 174.812 176.000 0.458 0.000 0.985 72 Q CA -0.538 55.384 55.803 0.198 0.000 0.849 72 Q CB 1.150 29.950 28.738 0.103 0.000 1.274 72 Q HN 0.734 nan 8.270 nan 0.000 0.449 73 F N -0.520 119.582 119.950 0.254 0.000 2.711 73 F HA 0.738 5.389 4.527 0.207 0.000 0.313 73 F C -1.096 174.796 175.800 0.154 0.000 1.141 73 F CA -1.069 57.097 58.000 0.277 0.000 0.941 73 F CB 1.481 40.672 39.000 0.317 0.000 1.349 73 F HN 0.271 nan 8.300 nan 0.000 0.464 74 S N 1.373 117.305 115.700 0.387 0.000 2.547 74 S HA 0.867 5.437 4.470 0.167 0.000 0.281 74 S C -1.407 173.360 174.600 0.278 0.000 1.118 74 S CA -0.534 57.775 58.200 0.181 0.000 0.947 74 S CB 0.979 64.246 63.200 0.112 0.000 1.053 74 S HN 1.109 nan 8.310 nan 0.000 0.482 75 F N 1.113 121.113 119.950 0.084 0.000 2.685 75 F HA 0.890 5.528 4.527 0.185 0.000 0.315 75 F C -0.832 175.021 175.800 0.089 0.000 1.126 75 F CA -0.791 57.248 58.000 0.064 0.000 0.950 75 F CB 1.246 40.264 39.000 0.030 0.000 1.360 75 F HN 0.543 nan 8.300 nan 0.000 0.469 76 S N 1.292 117.176 115.700 0.306 0.000 2.546 76 S HA 0.839 5.409 4.470 0.167 0.000 0.274 76 S C -1.652 173.129 174.600 0.302 0.000 1.121 76 S CA -0.868 57.458 58.200 0.208 0.000 0.887 76 S CB 1.740 65.011 63.200 0.118 0.000 1.094 76 S HN 0.881 nan 8.310 nan 0.000 0.474 77 L N 1.558 122.935 121.223 0.257 0.000 2.346 77 L HA 0.724 5.164 4.340 0.167 0.000 0.274 77 L C -0.338 176.578 176.870 0.077 0.000 1.007 77 L CA -0.676 54.257 54.840 0.155 0.000 0.818 77 L CB 2.052 44.241 42.059 0.216 0.000 1.284 77 L HN 0.781 nan 8.230 nan 0.000 0.424 78 K N 1.434 121.848 120.400 0.024 0.000 2.525 78 K HA 0.665 5.086 4.320 0.167 0.000 0.254 78 K C -1.568 175.045 176.600 0.020 0.000 0.934 78 K CA -0.310 55.993 56.287 0.028 0.000 0.802 78 K CB 2.230 34.753 32.500 0.039 0.000 1.295 78 K HN 0.551 nan 8.250 nan 0.000 0.433 79 S N 3.397 119.108 115.700 0.018 0.000 2.548 79 S HA 0.380 4.950 4.470 0.167 0.000 0.278 79 S C -2.356 172.246 174.600 0.004 0.000 1.150 79 S CA -1.037 57.172 58.200 0.016 0.000 0.907 79 S CB 1.403 64.586 63.200 -0.029 0.000 1.108 79 S HN 0.603 nan 8.310 nan 0.000 0.459 80 P HA 0.130 nan 4.420 nan 0.000 0.233 80 P C 0.187 177.474 177.300 -0.022 0.000 1.167 80 P CA 0.214 63.321 63.100 0.012 0.000 0.770 80 P CB 0.072 31.799 31.700 0.045 0.000 0.837 81 L N 0.508 121.687 121.223 -0.073 0.000 2.439 81 L HA 0.140 4.581 4.340 0.167 0.000 0.261 81 L C 2.005 178.839 176.870 -0.060 0.000 1.153 81 L CA -0.172 54.605 54.840 -0.105 0.000 0.808 81 L CB 0.583 42.500 42.059 -0.237 0.000 1.126 81 L HN -0.099 nan 8.230 nan 0.000 0.460 82 S N -0.536 115.138 115.700 -0.043 0.000 2.527 82 S HA -0.031 4.539 4.470 0.167 0.000 0.222 82 S C 0.638 175.237 174.600 -0.000 0.000 0.985 82 S CA 0.183 58.373 58.200 -0.017 0.000 0.921 82 S CB -0.314 62.879 63.200 -0.012 0.000 0.772 82 S HN 0.825 nan 8.310 nan 0.000 0.529 83 N N 1.233 119.930 118.700 -0.005 0.000 2.679 83 N HA 0.303 5.144 4.740 0.167 0.000 0.302 83 N C 0.068 175.620 175.510 0.070 0.000 1.941 83 N CA -0.327 52.759 53.050 0.060 0.000 0.875 83 N CB 0.002 38.545 38.487 0.093 0.000 1.278 83 N HN 0.227 nan 8.380 nan 0.000 0.490 84 G N -0.087 108.728 108.800 0.024 0.000 2.414 84 G HA2 0.472 4.532 3.960 0.167 0.000 0.236 84 G HA3 0.472 4.532 3.960 0.167 0.000 0.236 84 G C -0.379 174.585 174.900 0.107 0.000 1.293 84 G CA 0.162 45.258 45.100 -0.005 0.000 0.869 84 G HN 0.687 nan 8.290 nan 0.000 0.556 85 A N 1.441 124.295 122.820 0.057 0.000 2.569 85 A HA 0.717 5.137 4.320 0.167 0.000 0.290 85 A C 0.285 178.003 177.584 0.222 0.000 1.136 85 A CA -0.579 51.531 52.037 0.122 0.000 0.710 85 A CB 1.440 20.309 19.000 -0.219 0.000 1.303 85 A HN 0.521 nan 8.150 nan 0.000 0.413 86 D N -0.504 120.069 120.400 0.288 0.000 2.454 86 D HA 0.393 5.133 4.640 0.167 0.000 0.219 86 D C 0.702 177.200 176.300 0.330 0.000 1.081 86 D CA 1.509 55.659 54.000 0.250 0.000 0.867 86 D CB 1.242 42.129 40.800 0.146 0.000 1.054 86 D HN 1.155 nan 8.370 nan 0.000 0.500 87 G N 1.013 110.061 108.800 0.412 0.000 2.359 87 G HA2 0.135 4.196 3.960 0.167 0.000 0.314 87 G HA3 0.135 4.196 3.960 0.167 0.000 0.314 87 G C -1.882 173.083 174.900 0.108 0.000 1.364 87 G CA -0.768 44.539 45.100 0.345 0.000 0.978 87 G HN 0.093 nan 8.290 nan 0.000 0.615 88 I N -0.043 120.592 120.570 0.108 0.000 2.785 88 I HA 0.865 5.135 4.170 0.167 0.000 0.302 88 I C -0.190 175.951 176.117 0.039 0.000 1.069 88 I CA -0.965 60.300 61.300 -0.058 0.000 1.045 88 I CB 1.955 39.811 38.000 -0.239 0.000 1.236 88 I HN 1.586 nan 8.210 nan 0.000 0.429 89 A N 5.560 128.400 122.820 0.033 0.000 2.486 89 A HA 0.616 5.036 4.320 0.167 0.000 0.300 89 A C -1.704 175.925 177.584 0.074 0.000 1.048 89 A CA -0.430 51.670 52.037 0.106 0.000 0.696 89 A CB 1.259 20.263 19.000 0.008 0.000 1.278 89 A HN 0.638 nan 8.150 nan 0.000 0.405 90 F N 3.425 123.306 119.950 -0.114 0.000 2.408 90 F HA 0.761 5.389 4.527 0.168 0.000 0.344 90 F C -0.872 174.835 175.800 -0.156 0.000 1.112 90 F CA -1.503 56.143 58.000 -0.589 0.000 1.096 90 F CB 0.639 39.282 39.000 -0.596 0.000 1.129 90 F HN 0.585 nan 8.300 nan 0.000 0.486 91 F N 5.148 124.368 119.950 -1.217 0.000 2.643 91 F HA 0.824 5.271 4.527 -0.134 0.000 0.314 91 F C -1.949 173.310 175.800 -0.902 0.000 1.096 91 F CA -2.196 55.272 58.000 -0.886 0.000 0.953 91 F CB 1.039 39.740 39.000 -0.498 0.000 1.345 91 F HN 0.285 nan 8.300 nan 0.000 0.468 92 I N 1.949 122.183 120.570 -0.561 0.000 2.466 92 I HA 0.821 5.092 4.170 0.167 0.000 0.289 92 I C -0.487 175.509 176.117 -0.202 0.000 1.026 92 I CA -0.868 60.142 61.300 -0.483 0.000 1.078 92 I CB 1.590 39.383 38.000 -0.345 0.000 1.249 92 I HN 1.063 nan 8.210 nan 0.000 0.429 93 A N 6.636 129.343 122.820 -0.188 0.000 2.588 93 A HA 0.871 5.292 4.320 0.167 0.000 0.290 93 A C -3.000 174.562 177.584 -0.037 0.000 1.136 93 A CA -1.580 50.431 52.037 -0.042 0.000 0.681 93 A CB 1.434 20.483 19.000 0.082 0.000 1.282 93 A HN 0.380 nan 8.150 nan 0.000 0.421 94 P HA 0.193 nan 4.420 nan 0.000 0.268 94 P C -2.010 175.286 177.300 -0.006 0.000 1.208 94 P CA -0.636 62.472 63.100 0.013 0.000 0.777 94 P CB 0.246 31.956 31.700 0.016 0.000 0.875 95 P HA -0.196 nan 4.420 nan 0.000 0.217 95 P C 0.555 177.835 177.300 -0.033 0.000 1.148 95 P CA 1.569 64.658 63.100 -0.019 0.000 0.828 95 P CB -0.228 31.462 31.700 -0.016 0.000 0.783 96 D N -2.606 117.778 120.400 -0.027 0.000 2.325 96 D HA -0.012 4.728 4.640 0.167 0.000 0.225 96 D C 0.332 176.617 176.300 -0.024 0.000 1.096 96 D CA 0.092 54.073 54.000 -0.030 0.000 0.844 96 D CB -1.360 39.423 40.800 -0.030 0.000 0.925 96 D HN -0.014 nan 8.370 nan 0.000 0.513 97 T N 0.535 115.080 114.554 -0.015 0.000 2.934 97 T HA 0.305 4.755 4.350 0.167 0.000 0.306 97 T C 0.166 174.861 174.700 -0.009 0.000 1.042 97 T CA 0.343 62.440 62.100 -0.006 0.000 1.145 97 T CB 0.310 69.204 68.868 0.045 0.000 0.982 97 T HN 0.428 nan 8.240 nan 0.000 0.544 98 T N 2.299 116.833 114.554 -0.033 0.000 2.865 98 T HA 0.575 5.025 4.350 0.167 0.000 0.294 98 T C 0.015 174.671 174.700 -0.074 0.000 1.119 98 T CA -1.027 61.049 62.100 -0.040 0.000 1.007 98 T CB 0.721 69.567 68.868 -0.037 0.000 1.225 98 T HN 0.568 nan 8.240 nan 0.000 0.515 99 I N 2.567 123.093 120.570 -0.074 0.000 2.581 99 I HA 0.196 4.467 4.170 0.167 0.000 0.285 99 I C -2.047 174.015 176.117 -0.091 0.000 1.129 99 I CA -1.532 59.706 61.300 -0.103 0.000 1.397 99 I CB 0.124 38.075 38.000 -0.083 0.000 1.399 99 I HN 0.469 nan 8.210 nan 0.000 0.537 100 P HA 0.021 nan 4.420 nan 0.000 0.271 100 P C -0.272 176.993 177.300 -0.059 0.000 1.216 100 P CA -0.248 62.801 63.100 -0.084 0.000 0.776 100 P CB 0.678 32.317 31.700 -0.102 0.000 0.881 101 S N 2.336 118.011 115.700 -0.041 0.000 2.525 101 S HA 0.321 4.891 4.470 0.167 0.000 0.285 101 S C 1.385 175.971 174.600 -0.023 0.000 1.283 101 S CA 0.818 59.000 58.200 -0.029 0.000 1.072 101 S CB -1.230 61.957 63.200 -0.022 0.000 0.867 101 S HN 0.897 nan 8.310 nan 0.000 0.492 102 G N 3.281 112.069 108.800 -0.019 0.000 2.160 102 G HA2 -0.282 3.778 3.960 0.167 0.000 0.251 102 G HA3 -0.282 3.778 3.960 0.167 0.000 0.251 102 G C 0.573 175.469 174.900 -0.007 0.000 1.008 102 G CA 0.655 45.750 45.100 -0.008 0.000 0.724 102 G HN 1.560 nan 8.290 nan 0.000 0.514 103 S N -0.476 115.209 115.700 -0.024 0.000 2.710 103 S HA 0.524 5.094 4.470 0.167 0.000 0.224 103 S C 1.482 176.069 174.600 -0.022 0.000 0.948 103 S CA 0.672 58.856 58.200 -0.027 0.000 0.949 103 S CB 0.493 63.650 63.200 -0.071 0.000 0.778 103 S HN 1.449 nan 8.310 nan 0.000 0.498 104 G N 0.715 109.509 108.800 -0.011 0.000 2.583 104 G HA2 0.477 4.537 3.960 0.167 0.000 0.275 104 G HA3 0.477 4.537 3.960 0.167 0.000 0.275 104 G C 0.928 175.843 174.900 0.025 0.000 1.342 104 G CA -0.166 44.930 45.100 -0.007 0.000 1.030 104 G HN 1.081 nan 8.290 nan 0.000 0.520 105 G N -0.446 108.366 108.800 0.019 0.000 2.634 105 G HA2 -0.046 4.014 3.960 0.167 0.000 0.309 105 G HA3 -0.046 4.014 3.960 0.167 0.000 0.309 105 G C 1.593 176.559 174.900 0.109 0.000 1.265 105 G CA 1.167 46.290 45.100 0.038 0.000 0.998 105 G HN 1.842 nan 8.290 nan 0.000 0.551 106 G N -0.258 108.670 108.800 0.214 0.000 2.535 106 G HA2 0.152 4.212 3.960 0.167 0.000 0.218 106 G HA3 0.152 4.212 3.960 0.167 0.000 0.218 106 G C 1.613 176.723 174.900 0.351 0.000 1.122 106 G CA 1.168 46.508 45.100 0.401 0.000 0.769 106 G HN 0.690 nan 8.290 nan 0.000 0.549 107 L N -0.175 121.153 121.223 0.175 0.000 2.591 107 L HA 0.290 4.730 4.340 0.167 0.000 0.228 107 L C 1.079 177.989 176.870 0.066 0.000 1.133 107 L CA -0.150 54.729 54.840 0.064 0.000 0.880 107 L CB -0.179 41.896 42.059 0.027 0.000 1.033 107 L HN 0.142 nan 8.230 nan 0.000 0.450 108 L N 0.420 121.669 121.223 0.044 0.000 4.137 108 L HA -0.316 4.125 4.340 0.167 0.000 0.421 108 L C 1.217 178.000 176.870 -0.144 0.000 1.162 108 L CA 0.426 55.243 54.840 -0.038 0.000 0.978 108 L CB -2.467 39.583 42.059 -0.015 0.000 1.957 108 L HN 0.577 nan 8.230 nan 0.000 0.978 109 G N -1.002 107.719 108.800 -0.131 0.000 2.155 109 G HA2 -0.331 3.729 3.960 0.167 0.000 0.257 109 G HA3 -0.331 3.729 3.960 0.167 0.000 0.257 109 G C 0.648 175.349 174.900 -0.331 0.000 0.983 109 G CA 0.598 45.579 45.100 -0.198 0.000 0.676 109 G HN 0.450 nan 8.290 nan 0.000 0.528 110 L N -2.280 118.729 121.223 -0.357 0.000 2.500 110 L HA 0.477 4.918 4.340 0.167 0.000 0.219 110 L C 0.658 177.043 176.870 -0.807 0.000 1.057 110 L CA 0.231 54.665 54.840 -0.677 0.000 0.854 110 L CB 0.204 41.780 42.059 -0.805 0.000 1.078 110 L HN 0.148 nan 8.230 nan 0.000 0.480 111 F N -0.269 119.556 119.950 -0.210 0.000 2.577 111 F HA 0.658 5.299 4.527 0.189 0.000 0.318 111 F C 0.370 176.083 175.800 -0.146 0.000 1.065 111 F CA -1.147 56.745 58.000 -0.179 0.000 0.929 111 F CB 1.191 40.062 39.000 -0.215 0.000 1.237 111 F HN -0.288 nan 8.300 nan 0.000 0.468 112 A N 2.431 125.295 122.820 0.073 0.000 2.327 112 A HA 0.544 4.964 4.320 0.167 0.000 0.283 112 A C -1.992 175.600 177.584 0.013 0.000 1.127 112 A CA -1.401 50.646 52.037 0.018 0.000 0.810 112 A CB 0.431 19.432 19.000 0.002 0.000 1.066 112 A HN 0.604 nan 8.150 nan 0.000 0.492 113 P HA -0.153 nan 4.420 nan 0.000 0.215 113 P C 1.710 178.998 177.300 -0.020 0.000 1.157 113 P CA 2.057 65.149 63.100 -0.013 0.000 0.874 113 P CB 0.138 31.845 31.700 0.011 0.000 0.790 114 G N -1.094 107.702 108.800 -0.007 0.000 2.450 114 G HA2 -0.223 3.838 3.960 0.167 0.000 0.220 114 G HA3 -0.223 3.838 3.960 0.167 0.000 0.220 114 G C 1.127 176.018 174.900 -0.016 0.000 1.130 114 G CA 1.768 46.863 45.100 -0.007 0.000 0.760 114 G HN 0.429 nan 8.290 nan 0.000 0.557 115 T N -3.349 111.195 114.554 -0.015 0.000 3.145 115 T HA 0.617 5.067 4.350 0.167 0.000 0.281 115 T C 2.024 176.696 174.700 -0.047 0.000 1.003 115 T CA 0.888 62.977 62.100 -0.018 0.000 0.901 115 T CB 0.771 69.645 68.868 0.011 0.000 1.112 115 T HN 0.270 nan 8.240 nan 0.000 0.535 116 A N 2.131 124.886 122.820 -0.110 0.000 1.997 116 A HA -0.160 4.260 4.320 0.167 0.000 0.221 116 A C 2.076 179.362 177.584 -0.497 0.000 1.172 116 A CA 1.440 53.290 52.037 -0.312 0.000 0.645 116 A CB -0.506 18.244 19.000 -0.417 0.000 0.813 116 A HN 0.644 nan 8.150 nan 0.000 0.454 117 Q N -1.105 118.513 119.800 -0.304 0.000 2.172 117 Q HA 0.116 4.557 4.340 0.167 0.000 0.217 117 Q C -0.293 175.621 176.000 -0.144 0.000 0.832 117 Q CA -0.359 55.286 55.803 -0.263 0.000 1.010 117 Q CB 0.296 28.920 28.738 -0.190 0.000 1.133 117 Q HN 0.489 nan 8.270 nan 0.000 0.489 118 N N 1.564 120.203 118.700 -0.102 0.000 2.645 118 N HA -0.001 4.839 4.740 0.167 0.000 0.233 118 N C 0.909 176.405 175.510 -0.023 0.000 1.058 118 N CA 0.225 53.248 53.050 -0.045 0.000 0.942 118 N CB 1.125 39.599 38.487 -0.022 0.000 1.210 118 N HN 0.174 nan 8.380 nan 0.000 0.512 119 T N -0.666 113.873 114.554 -0.025 0.000 2.869 119 T HA -0.170 4.281 4.350 0.167 0.000 0.270 119 T C 1.597 176.311 174.700 0.023 0.000 1.082 119 T CA 1.505 63.606 62.100 0.002 0.000 1.123 119 T CB -0.008 68.860 68.868 0.000 0.000 0.856 119 T HN 0.287 nan 8.240 nan 0.000 0.499 120 S N 0.377 116.086 115.700 0.016 0.000 2.496 120 S HA 0.433 5.003 4.470 0.167 0.000 0.224 120 S C 1.982 176.597 174.600 0.026 0.000 0.996 120 S CA 0.344 58.557 58.200 0.021 0.000 0.927 120 S CB -0.484 62.725 63.200 0.015 0.000 0.774 120 S HN 0.738 nan 8.310 nan 0.000 0.524 121 A N 1.011 123.847 122.820 0.028 0.000 2.348 121 A HA 0.401 4.822 4.320 0.167 0.000 0.224 121 A C 0.389 177.998 177.584 0.042 0.000 1.227 121 A CA -0.417 51.637 52.037 0.030 0.000 0.885 121 A CB 0.069 19.083 19.000 0.023 0.000 0.933 121 A HN 0.472 nan 8.150 nan 0.000 0.506 122 N N -0.074 118.662 118.700 0.061 0.000 2.380 122 N HA 0.436 5.277 4.740 0.167 0.000 0.290 122 N C -1.188 174.353 175.510 0.052 0.000 1.236 122 N CA -0.353 52.738 53.050 0.069 0.000 0.780 122 N CB 1.271 39.866 38.487 0.180 0.000 1.438 122 N HN 0.219 nan 8.380 nan 0.000 0.491 123 Q N 1.019 120.832 119.800 0.021 0.000 3.090 123 Q HA 0.466 4.906 4.340 0.167 0.000 0.241 123 Q C -1.556 174.443 176.000 -0.001 0.000 0.958 123 Q CA -0.366 55.453 55.803 0.025 0.000 0.715 123 Q CB 1.978 30.734 28.738 0.031 0.000 1.298 123 Q HN 0.313 nan 8.270 nan 0.000 0.468 124 V N 2.616 122.536 119.914 0.009 0.000 3.023 124 V HA 0.561 4.782 4.120 0.167 0.000 0.294 124 V C -1.903 174.206 176.094 0.025 0.000 1.324 124 V CA -0.500 61.790 62.300 -0.017 0.000 0.979 124 V CB 2.196 33.929 31.823 -0.149 0.000 1.093 124 V HN 0.602 nan 8.190 nan 0.000 0.434 125 I N 5.636 126.209 120.570 0.006 0.000 2.436 125 I HA 0.890 5.160 4.170 0.167 0.000 0.289 125 I C -0.008 176.109 176.117 -0.000 0.000 1.010 125 I CA -0.487 60.829 61.300 0.026 0.000 1.098 125 I CB 1.873 39.890 38.000 0.027 0.000 1.266 125 I HN 0.895 nan 8.210 nan 0.000 0.434 126 A N 5.539 128.383 122.820 0.039 0.000 2.549 126 A HA 0.791 5.212 4.320 0.167 0.000 0.297 126 A C -1.437 176.196 177.584 0.082 0.000 1.061 126 A CA -0.503 51.553 52.037 0.031 0.000 0.690 126 A CB 1.981 20.991 19.000 0.015 0.000 1.287 126 A HN 0.349 nan 8.150 nan 0.000 0.402 127 V N 2.545 122.549 119.914 0.150 0.000 2.357 127 V HA 0.413 4.634 4.120 0.167 0.000 0.284 127 V C -0.091 176.024 176.094 0.034 0.000 1.018 127 V CA -0.312 62.061 62.300 0.121 0.000 0.841 127 V CB 0.997 33.014 31.823 0.323 0.000 0.991 127 V HN 0.988 nan 8.190 nan 0.000 0.437 128 E N 4.178 124.284 120.200 -0.156 0.000 2.202 128 E HA 0.663 5.114 4.350 0.167 0.000 0.272 128 E C -1.568 174.694 176.600 -0.564 0.000 0.951 128 E CA -0.732 55.571 56.400 -0.162 0.000 0.813 128 E CB 1.721 31.397 29.700 -0.039 0.000 1.151 128 E HN 0.406 nan 8.360 nan 0.000 0.398 129 F N 1.646 121.504 119.950 -0.153 0.000 2.443 129 F HA 0.225 4.847 4.527 0.158 0.000 0.369 129 F C -0.334 175.440 175.800 -0.043 0.000 1.090 129 F CA -0.947 56.844 58.000 -0.348 0.000 1.129 129 F CB 1.185 39.912 39.000 -0.455 0.000 1.367 129 F HN 0.446 nan 8.300 nan 0.000 0.465 130 D N 1.705 122.091 120.400 -0.024 0.000 2.317 130 D HA 0.149 4.889 4.640 0.167 0.000 0.234 130 D C 1.027 177.476 176.300 0.249 0.000 1.112 130 D CA 0.053 54.074 54.000 0.036 0.000 0.840 130 D CB 1.479 42.083 40.800 -0.327 0.000 1.078 130 D HN 0.568 nan 8.370 nan 0.000 0.486 131 T N 0.832 115.640 114.554 0.424 0.000 3.040 131 T HA 0.172 4.622 4.350 0.167 0.000 0.250 131 T C 0.474 175.478 174.700 0.507 0.000 1.058 131 T CA -0.306 62.072 62.100 0.462 0.000 0.988 131 T CB -0.066 69.044 68.868 0.405 0.000 0.993 131 T HN 0.195 nan 8.240 nan 0.000 0.519 132 F N 3.274 123.399 119.950 0.291 0.000 2.449 132 F HA 0.510 5.138 4.527 0.168 0.000 0.342 132 F C -0.615 175.285 175.800 0.167 0.000 1.127 132 F CA -2.111 55.961 58.000 0.120 0.000 0.975 132 F CB 1.444 40.478 39.000 0.057 0.000 1.146 132 F HN 0.204 nan 8.300 nan 0.000 0.444 133 Y N 3.407 123.441 120.300 -0.442 0.000 2.738 133 Y HA 0.648 5.297 4.550 0.165 0.000 0.249 133 Y C 0.295 175.897 175.900 -0.498 0.000 1.153 133 Y CA -1.118 56.782 58.100 -0.333 0.000 1.165 133 Y CB -1.062 37.308 38.460 -0.151 0.000 1.235 133 Y HN 0.551 nan 8.280 nan 0.000 0.559 134 A N 1.989 124.170 122.820 -1.066 0.000 2.563 134 A HA -0.019 4.401 4.320 0.167 0.000 0.256 134 A C 1.177 178.535 177.584 -0.377 0.000 1.056 134 A CA 0.064 51.689 52.037 -0.687 0.000 0.775 134 A CB 0.328 18.957 19.000 -0.617 0.000 0.973 134 A HN 0.547 nan 8.150 nan 0.000 0.516 135 Q N 1.716 121.356 119.800 -0.266 0.000 2.515 135 Q HA -0.168 4.272 4.340 0.167 0.000 0.215 135 Q C 0.903 176.791 176.000 -0.187 0.000 0.983 135 Q CA 1.676 57.352 55.803 -0.213 0.000 0.905 135 Q CB -0.060 28.592 28.738 -0.143 0.000 0.961 135 Q HN 1.022 nan 8.270 nan 0.000 0.503 136 D N -1.395 118.909 120.400 -0.161 0.000 2.301 136 D HA -0.052 4.689 4.640 0.167 0.000 0.206 136 D C 1.567 177.806 176.300 -0.100 0.000 0.979 136 D CA 1.063 55.000 54.000 -0.106 0.000 0.874 136 D CB -0.160 40.601 40.800 -0.066 0.000 0.968 136 D HN 0.140 nan 8.370 nan 0.000 0.510 137 S N -0.683 114.943 115.700 -0.124 0.000 2.599 137 S HA 0.126 4.696 4.470 0.167 0.000 0.236 137 S C 0.883 175.284 174.600 -0.332 0.000 1.077 137 S CA -0.461 57.685 58.200 -0.089 0.000 0.906 137 S CB -0.461 62.778 63.200 0.066 0.000 0.804 137 S HN 0.109 nan 8.310 nan 0.000 0.497 138 N N 2.834 121.213 118.700 -0.535 0.000 3.170 138 N HA 0.154 4.994 4.740 0.167 0.000 0.305 138 N C 0.524 175.311 175.510 -1.207 0.000 1.499 138 N CA 0.455 52.731 53.050 -1.291 0.000 1.110 138 N CB 0.856 38.918 38.487 -0.709 0.000 1.390 138 N HN 0.581 nan 8.380 nan 0.000 0.508 139 T N -2.098 111.936 114.554 -0.866 0.000 2.897 139 T HA -0.170 4.281 4.350 0.167 0.000 0.271 139 T C 1.534 176.063 174.700 -0.286 0.000 1.084 139 T CA 0.827 62.689 62.100 -0.398 0.000 1.123 139 T CB -0.438 68.346 68.868 -0.140 0.000 0.865 139 T HN 0.666 nan 8.240 nan 0.000 0.496 140 W N 1.299 122.572 121.300 -0.044 0.000 2.905 140 W HA 0.431 5.193 4.660 0.169 0.000 0.251 140 W C -0.340 176.121 176.519 -0.096 0.000 1.305 140 W CA -0.744 56.559 57.345 -0.070 0.000 1.465 140 W CB -0.277 29.136 29.460 -0.078 0.000 1.122 140 W HN -0.068 nan 8.180 nan 0.000 0.659 141 D N 2.843 123.024 120.400 -0.365 0.000 2.283 141 D HA 0.183 4.923 4.640 0.167 0.000 0.248 141 D C -1.887 174.208 176.300 -0.343 0.000 1.072 141 D CA -1.754 52.094 54.000 -0.253 0.000 0.929 141 D CB 0.824 41.526 40.800 -0.165 0.000 1.182 141 D HN -0.131 nan 8.370 nan 0.000 0.433 142 P HA 0.074 nan 4.420 nan 0.000 0.274 142 P C -0.202 176.650 177.300 -0.747 0.000 1.237 142 P CA -0.452 62.239 63.100 -0.683 0.000 0.793 142 P CB 0.690 31.815 31.700 -0.957 0.000 0.977 143 N N 1.416 119.721 118.700 -0.659 0.000 3.254 143 N HA 0.126 4.966 4.740 0.167 0.000 0.308 143 N C -1.179 174.042 175.510 -0.482 0.000 1.281 143 N CA -0.129 52.722 53.050 -0.332 0.000 1.212 143 N CB -1.291 37.142 38.487 -0.089 0.000 1.478 143 N HN 0.307 nan 8.380 nan 0.000 0.548 144 Y N -2.678 117.166 120.300 -0.761 0.000 2.786 144 Y HA 0.386 5.036 4.550 0.166 0.000 0.365 144 Y C -3.197 172.224 175.900 -0.797 0.000 1.171 144 Y CA -2.328 55.078 58.100 -1.156 0.000 1.214 144 Y CB -0.172 38.044 38.460 -0.407 0.000 1.411 144 Y HN -0.061 nan 8.280 nan 0.000 0.485 145 P HA 0.156 nan 4.420 nan 0.000 0.266 145 P C -0.816 176.782 177.300 0.497 0.000 1.195 145 P CA 1.041 64.258 63.100 0.195 0.000 0.768 145 P CB 0.738 32.520 31.700 0.136 0.000 0.838 146 H N 0.659 119.997 119.070 0.446 0.000 3.014 146 H HA 0.499 5.157 4.556 0.169 0.000 0.337 146 H C -1.211 174.216 175.328 0.165 0.000 1.320 146 H CA -1.094 55.177 56.048 0.372 0.000 1.128 146 H CB 0.594 30.523 29.762 0.279 0.000 1.862 146 H HN 0.223 nan 8.280 nan 0.000 0.536 147 I N 1.042 121.625 120.570 0.021 0.000 2.377 147 I HA 0.534 4.804 4.170 0.167 0.000 0.293 147 I C 0.399 176.449 176.117 -0.112 0.000 0.987 147 I CA -0.377 60.693 61.300 -0.383 0.000 1.185 147 I CB 1.781 39.493 38.000 -0.480 0.000 1.341 147 I HN 0.771 nan 8.210 nan 0.000 0.455 148 G N 6.476 115.179 108.800 -0.162 0.000 2.563 148 G HA2 0.724 4.785 3.960 0.167 0.000 0.302 148 G HA3 0.724 4.785 3.960 0.167 0.000 0.302 148 G C -1.112 173.745 174.900 -0.071 0.000 1.301 148 G CA -0.521 44.571 45.100 -0.013 0.000 0.965 148 G HN 0.449 nan 8.290 nan 0.000 0.480 149 I N 1.627 122.160 120.570 -0.061 0.000 2.339 149 I HA 0.251 4.521 4.170 0.167 0.000 0.290 149 I C -0.995 175.066 176.117 -0.092 0.000 0.994 149 I CA -0.725 60.538 61.300 -0.063 0.000 1.191 149 I CB 1.760 39.708 38.000 -0.088 0.000 1.343 149 I HN 0.222 nan 8.210 nan 0.000 0.458 150 D N 6.562 126.947 120.400 -0.025 0.000 2.256 150 D HA 0.380 5.121 4.640 0.167 0.000 0.240 150 D C -0.555 175.764 176.300 0.031 0.000 1.062 150 D CA -0.167 53.830 54.000 -0.005 0.000 0.832 150 D CB 2.556 43.403 40.800 0.077 0.000 1.135 150 D HN 0.035 nan 8.370 nan 0.000 0.484 151 V N 4.020 123.937 119.914 0.004 0.000 2.340 151 V HA 0.197 4.417 4.120 0.167 0.000 0.277 151 V C 0.183 176.318 176.094 0.068 0.000 1.017 151 V CA -0.824 61.507 62.300 0.051 0.000 0.820 151 V CB 0.610 32.469 31.823 0.060 0.000 1.028 151 V HN 0.547 nan 8.190 nan 0.000 0.436 152 N N 1.608 120.395 118.700 0.145 0.000 2.778 152 N HA -0.181 4.659 4.740 0.167 0.000 0.249 152 N C 0.090 175.685 175.510 0.141 0.000 1.069 152 N CA 1.643 54.807 53.050 0.191 0.000 0.831 152 N CB -0.688 37.857 38.487 0.096 0.000 1.142 152 N HN 0.783 nan 8.380 nan 0.000 0.573 153 S N -0.957 114.713 115.700 -0.051 0.000 2.537 153 S HA 0.514 5.085 4.470 0.167 0.000 0.271 153 S C 0.454 174.533 174.600 -0.867 0.000 1.148 153 S CA -0.707 57.171 58.200 -0.537 0.000 0.868 153 S CB 1.207 64.228 63.200 -0.298 0.000 1.115 153 S HN 0.033 nan 8.310 nan 0.000 0.461 154 I N 3.079 122.844 120.570 -1.341 0.000 2.830 154 I HA 0.231 4.502 4.170 0.167 0.000 0.263 154 I C 1.194 176.960 176.117 -0.585 0.000 1.230 154 I CA 0.785 61.452 61.300 -1.054 0.000 1.480 154 I CB -0.237 36.969 38.000 -1.323 0.000 1.095 154 I HN 0.636 nan 8.210 nan 0.000 0.455 155 R N 1.083 121.317 120.500 -0.444 0.000 2.248 155 R HA 0.222 4.662 4.340 0.167 0.000 0.337 155 R C -0.154 176.078 176.300 -0.114 0.000 1.106 155 R CA -0.125 55.892 56.100 -0.139 0.000 0.959 155 R CB 0.167 30.421 30.300 -0.077 0.000 1.075 155 R HN 0.201 nan 8.270 nan 0.000 0.480 156 S N 2.599 118.269 115.700 -0.050 0.000 2.573 156 S HA -0.083 4.487 4.470 0.167 0.000 0.297 156 S C 1.737 176.269 174.600 -0.112 0.000 1.280 156 S CA -0.120 58.039 58.200 -0.069 0.000 1.061 156 S CB 1.151 64.348 63.200 -0.005 0.000 0.812 156 S HN 0.623 nan 8.310 nan 0.000 0.500 157 V N -0.015 119.777 119.914 -0.204 0.000 2.970 157 V HA 0.115 4.335 4.120 0.167 0.000 0.260 157 V C 0.522 176.480 176.094 -0.225 0.000 1.100 157 V CA 1.230 63.368 62.300 -0.271 0.000 1.122 157 V CB -1.420 30.049 31.823 -0.590 0.000 0.721 157 V HN 0.939 nan 8.190 nan 0.000 0.483 158 K N -0.117 120.177 120.400 -0.178 0.000 2.653 158 K HA 0.539 4.960 4.320 0.167 0.000 0.274 158 K C -0.976 175.613 176.600 -0.020 0.000 0.974 158 K CA -0.012 56.231 56.287 -0.073 0.000 0.868 158 K CB 1.493 33.967 32.500 -0.043 0.000 1.408 158 K HN 0.314 nan 8.250 nan 0.000 0.397 159 T N -1.739 112.836 114.554 0.034 0.000 2.865 159 T HA 0.764 5.215 4.350 0.167 0.000 0.294 159 T C -0.496 174.290 174.700 0.143 0.000 1.119 159 T CA -0.443 61.717 62.100 0.099 0.000 1.007 159 T CB 1.602 70.525 68.868 0.092 0.000 1.225 159 T HN 1.070 nan 8.240 nan 0.000 0.515 160 V N -2.147 117.884 119.914 0.195 0.000 2.888 160 V HA 0.831 5.051 4.120 0.167 0.000 0.309 160 V C -0.038 176.216 176.094 0.267 0.000 1.114 160 V CA -1.235 61.184 62.300 0.198 0.000 0.940 160 V CB 1.309 33.239 31.823 0.177 0.000 1.021 160 V HN 1.111 nan 8.190 nan 0.000 0.426 161 K N 2.491 122.983 120.400 0.154 0.000 2.448 161 K HA 0.272 4.692 4.320 0.167 0.000 0.278 161 K C -1.013 175.776 176.600 0.315 0.000 1.009 161 K CA 0.153 56.476 56.287 0.060 0.000 0.995 161 K CB 0.331 32.665 32.500 -0.277 0.000 0.917 161 K HN 1.112 nan 8.250 nan 0.000 0.481 162 W N 2.688 124.025 121.300 0.061 0.000 2.936 162 W HA 0.460 5.223 4.660 0.171 0.000 0.338 162 W C -1.362 175.174 176.519 0.028 0.000 1.121 162 W CA -1.153 56.135 57.345 -0.095 0.000 1.209 162 W CB 1.607 30.961 29.460 -0.177 0.000 1.420 162 W HN 0.681 nan 8.180 nan 0.000 0.516 163 D N 4.311 124.394 120.400 -0.529 0.000 2.303 163 D HA 0.192 4.933 4.640 0.167 0.000 0.236 163 D C -0.506 175.213 176.300 -0.967 0.000 1.068 163 D CA -0.613 53.109 54.000 -0.463 0.000 0.830 163 D CB 1.748 42.524 40.800 -0.039 0.000 1.109 163 D HN 0.310 nan 8.370 nan 0.000 0.496 164 R N 2.633 122.653 120.500 -0.800 0.000 2.298 164 R HA 0.269 4.709 4.340 0.167 0.000 0.310 164 R C -0.438 175.660 176.300 -0.336 0.000 1.068 164 R CA -0.331 55.359 56.100 -0.684 0.000 0.957 164 R CB 0.618 30.692 30.300 -0.376 0.000 1.003 164 R HN 0.331 nan 8.270 nan 0.000 0.454 165 R N 3.468 123.823 120.500 -0.242 0.000 2.388 165 R HA 0.106 4.546 4.340 0.167 0.000 0.314 165 R C -1.210 175.034 176.300 -0.093 0.000 0.959 165 R CA -0.817 55.137 56.100 -0.244 0.000 0.851 165 R CB 1.454 31.437 30.300 -0.529 0.000 1.168 165 R HN 0.679 nan 8.270 nan 0.000 0.472 166 D N 1.111 121.472 120.400 -0.065 0.000 2.487 166 D HA 0.084 4.824 4.640 0.167 0.000 0.243 166 D C 1.226 177.523 176.300 -0.005 0.000 1.154 166 D CA 1.993 55.984 54.000 -0.015 0.000 0.876 166 D CB 0.585 41.374 40.800 -0.018 0.000 1.161 166 D HN 0.742 nan 8.370 nan 0.000 0.478 167 G N 2.755 111.573 108.800 0.030 0.000 2.166 167 G HA2 -0.325 3.735 3.960 0.167 0.000 0.260 167 G HA3 -0.325 3.735 3.960 0.167 0.000 0.260 167 G C 0.170 175.092 174.900 0.037 0.000 0.986 167 G CA 0.258 45.379 45.100 0.035 0.000 0.683 167 G HN 0.584 nan 8.290 nan 0.000 0.527 168 Q N 0.269 120.094 119.800 0.042 0.000 2.293 168 Q HA 0.553 4.993 4.340 0.167 0.000 0.261 168 Q C -0.231 175.849 176.000 0.132 0.000 0.960 168 Q CA -0.435 55.406 55.803 0.063 0.000 0.882 168 Q CB 1.621 30.346 28.738 -0.021 0.000 1.275 168 Q HN 0.227 nan 8.270 nan 0.000 0.445 169 S N 2.040 117.799 115.700 0.098 0.000 2.531 169 S HA 0.226 4.796 4.470 0.167 0.000 0.279 169 S C -0.559 174.022 174.600 -0.033 0.000 1.305 169 S CA -0.439 57.766 58.200 0.008 0.000 1.058 169 S CB 0.309 63.517 63.200 0.013 0.000 0.899 169 S HN 0.355 nan 8.310 nan 0.000 0.493 170 L N 4.646 125.647 121.223 -0.370 0.000 2.296 170 L HA 0.444 4.884 4.340 0.167 0.000 0.286 170 L C -0.418 176.168 176.870 -0.473 0.000 1.023 170 L CA -0.175 54.326 54.840 -0.564 0.000 0.812 170 L CB 0.938 42.446 42.059 -0.917 0.000 1.223 170 L HN 0.491 nan 8.230 nan 0.000 0.421 171 N N 4.021 122.541 118.700 -0.300 0.000 2.426 171 N HA 0.458 5.299 4.740 0.167 0.000 0.275 171 N C -1.311 174.028 175.510 -0.285 0.000 1.019 171 N CA -0.220 52.693 53.050 -0.229 0.000 0.941 171 N CB 2.062 40.481 38.487 -0.113 0.000 1.123 171 N HN 0.343 nan 8.380 nan 0.000 0.486 172 V N 2.972 122.617 119.914 -0.449 0.000 2.604 172 V HA 0.453 4.673 4.120 0.167 0.000 0.305 172 V C -0.414 175.406 176.094 -0.457 0.000 1.043 172 V CA -0.890 61.099 62.300 -0.519 0.000 0.888 172 V CB 2.074 33.346 31.823 -0.919 0.000 0.995 172 V HN 0.422 nan 8.190 nan 0.000 0.429 173 L N 5.633 126.734 121.223 -0.203 0.000 2.343 173 L HA 0.738 5.178 4.340 0.167 0.000 0.278 173 L C -0.807 176.062 176.870 -0.001 0.000 0.996 173 L CA -0.061 54.725 54.840 -0.091 0.000 0.831 173 L CB 1.727 43.759 42.059 -0.044 0.000 1.232 173 L HN 0.454 nan 8.230 nan 0.000 0.413 174 V N 3.991 123.945 119.914 0.066 0.000 2.384 174 V HA 0.744 4.965 4.120 0.167 0.000 0.287 174 V C 0.087 176.280 176.094 0.165 0.000 1.020 174 V CA -0.137 62.272 62.300 0.182 0.000 0.850 174 V CB 1.709 33.728 31.823 0.327 0.000 0.987 174 V HN 0.892 nan 8.190 nan 0.000 0.436 175 T N 1.750 116.355 114.554 0.086 0.000 2.906 175 T HA 0.781 5.232 4.350 0.167 0.000 0.295 175 T C -1.195 173.424 174.700 -0.136 0.000 1.061 175 T CA -0.634 61.428 62.100 -0.063 0.000 1.000 175 T CB 2.166 70.988 68.868 -0.076 0.000 1.103 175 T HN 0.363 nan 8.240 nan 0.000 0.486 176 F N 2.606 122.184 119.950 -0.621 0.000 2.536 176 F HA 0.580 5.211 4.527 0.173 0.000 0.322 176 F C -0.891 174.675 175.800 -0.390 0.000 1.144 176 F CA -1.154 56.500 58.000 -0.577 0.000 0.924 176 F CB 1.795 40.184 39.000 -1.018 0.000 1.181 176 F HN 0.723 nan 8.300 nan 0.000 0.438 177 N N 8.207 126.367 118.700 -0.900 0.000 2.469 177 N HA 0.330 5.171 4.740 0.167 0.000 0.253 177 N C -2.088 172.834 175.510 -0.980 0.000 0.970 177 N CA -2.342 50.296 53.050 -0.686 0.000 0.940 177 N CB 2.202 40.448 38.487 -0.402 0.000 1.128 177 N HN 0.350 nan 8.380 nan 0.000 0.503 178 P HA -0.071 nan 4.420 nan 0.000 0.222 178 P C 0.885 178.017 177.300 -0.279 0.000 1.147 178 P CA 0.842 63.666 63.100 -0.461 0.000 0.790 178 P CB 0.574 32.199 31.700 -0.126 0.000 0.780 179 S N 0.170 115.722 115.700 -0.246 0.000 2.355 179 S HA -0.086 4.484 4.470 0.167 0.000 0.222 179 S C 2.026 176.530 174.600 -0.159 0.000 1.031 179 S CA 2.191 60.298 58.200 -0.155 0.000 0.993 179 S CB -1.164 61.960 63.200 -0.126 0.000 0.859 179 S HN 0.442 nan 8.310 nan 0.000 0.453 180 T N -1.381 113.048 114.554 -0.209 0.000 3.065 180 T HA 0.258 4.709 4.350 0.167 0.000 0.252 180 T C 0.638 175.224 174.700 -0.190 0.000 1.099 180 T CA -0.071 61.926 62.100 -0.172 0.000 1.063 180 T CB -0.189 68.585 68.868 -0.157 0.000 0.948 180 T HN 0.313 nan 8.240 nan 0.000 0.506 181 R N 0.408 120.723 120.500 -0.308 0.000 3.875 181 R HA -0.118 4.323 4.340 0.167 0.000 0.321 181 R C -1.166 175.072 176.300 -0.103 0.000 1.196 181 R CA 0.492 56.453 56.100 -0.231 0.000 0.868 181 R CB -2.403 27.882 30.300 -0.026 0.000 1.333 181 R HN 0.436 nan 8.270 nan 0.000 0.522 182 N N 0.817 119.383 118.700 -0.223 0.000 2.444 182 N HA 0.286 5.126 4.740 0.167 0.000 0.271 182 N C -0.769 174.764 175.510 0.038 0.000 1.069 182 N CA -0.388 52.620 53.050 -0.069 0.000 0.965 182 N CB 1.045 39.478 38.487 -0.090 0.000 1.092 182 N HN 0.087 nan 8.380 nan 0.000 0.476 183 L N 2.908 124.263 121.223 0.221 0.000 2.276 183 L HA 0.445 4.885 4.340 0.167 0.000 0.286 183 L C -0.967 176.015 176.870 0.187 0.000 1.024 183 L CA -0.344 54.675 54.840 0.298 0.000 0.826 183 L CB 0.392 42.672 42.059 0.368 0.000 1.211 183 L HN 0.454 nan 8.230 nan 0.000 0.422 184 D N 4.191 124.664 120.400 0.122 0.000 2.185 184 D HA 0.510 5.251 4.640 0.167 0.000 0.247 184 D C -0.878 175.491 176.300 0.115 0.000 1.027 184 D CA -0.142 53.916 54.000 0.097 0.000 0.861 184 D CB 2.671 43.496 40.800 0.042 0.000 1.202 184 D HN 0.249 nan 8.370 nan 0.000 0.453 185 V N 1.806 121.787 119.914 0.112 0.000 2.531 185 V HA 0.397 4.618 4.120 0.167 0.000 0.301 185 V C -0.245 175.906 176.094 0.095 0.000 1.034 185 V CA -0.750 61.621 62.300 0.119 0.000 0.865 185 V CB 2.176 34.075 31.823 0.126 0.000 0.995 185 V HN 0.289 nan 8.190 nan 0.000 0.424 186 V N 3.686 123.646 119.914 0.076 0.000 2.525 186 V HA 0.879 5.099 4.120 0.167 0.000 0.299 186 V C 0.023 176.150 176.094 0.054 0.000 1.034 186 V CA -0.428 61.911 62.300 0.067 0.000 0.863 186 V CB 1.714 33.556 31.823 0.032 0.000 0.999 186 V HN 1.016 nan 8.190 nan 0.000 0.423 187 A N 3.529 126.416 122.820 0.112 0.000 2.386 187 A HA 1.017 5.438 4.320 0.167 0.000 0.311 187 A C -0.147 177.509 177.584 0.119 0.000 1.068 187 A CA -0.405 51.678 52.037 0.076 0.000 0.743 187 A CB 1.988 21.067 19.000 0.131 0.000 1.258 187 A HN 1.009 nan 8.150 nan 0.000 0.429 188 T N -1.073 113.471 114.554 -0.017 0.000 2.916 188 T HA 0.690 5.140 4.350 0.167 0.000 0.305 188 T C -0.899 173.750 174.700 -0.086 0.000 1.119 188 T CA -0.463 61.643 62.100 0.009 0.000 1.008 188 T CB 0.778 69.657 68.868 0.017 0.000 1.129 188 T HN 0.450 nan 8.240 nan 0.000 0.480 189 Y N 0.753 121.139 120.300 0.144 0.000 2.488 189 Y HA 0.419 5.070 4.550 0.168 0.000 0.325 189 Y C 2.256 178.184 175.900 0.046 0.000 1.204 189 Y CA -0.417 57.739 58.100 0.093 0.000 1.229 189 Y CB 1.738 40.271 38.460 0.122 0.000 1.274 189 Y HN 0.909 nan 8.280 nan 0.000 0.493 190 S N -0.974 114.859 115.700 0.221 0.000 2.500 190 S HA -0.188 4.382 4.470 0.167 0.000 0.239 190 S C 0.898 175.551 174.600 0.089 0.000 0.989 190 S CA 1.448 59.716 58.200 0.114 0.000 0.951 190 S CB -0.425 62.825 63.200 0.084 0.000 0.759 190 S HN 0.814 nan 8.310 nan 0.000 0.523 191 D N 0.021 120.485 120.400 0.107 0.000 2.339 191 D HA 0.254 4.994 4.640 0.167 0.000 0.217 191 D C 1.418 177.754 176.300 0.060 0.000 1.050 191 D CA 0.589 54.628 54.000 0.064 0.000 0.856 191 D CB -0.528 40.298 40.800 0.044 0.000 0.922 191 D HN 0.574 nan 8.370 nan 0.000 0.518 192 G N -0.332 108.515 108.800 0.078 0.000 2.194 192 G HA2 -0.260 3.800 3.960 0.167 0.000 0.236 192 G HA3 -0.260 3.800 3.960 0.167 0.000 0.236 192 G C 0.428 175.353 174.900 0.041 0.000 0.987 192 G CA 0.163 45.292 45.100 0.049 0.000 0.635 192 G HN 0.429 nan 8.290 nan 0.000 0.520 193 T N 1.609 116.215 114.554 0.085 0.000 2.871 193 T HA 0.401 4.851 4.350 0.167 0.000 0.296 193 T C 0.452 175.132 174.700 -0.034 0.000 0.998 193 T CA 0.655 62.774 62.100 0.032 0.000 1.162 193 T CB 1.127 70.100 68.868 0.175 0.000 0.947 193 T HN 0.582 nan 8.240 nan 0.000 0.536 194 R N 2.206 122.567 120.500 -0.232 0.000 2.686 194 R HA 0.507 4.947 4.340 0.167 0.000 0.286 194 R C -1.712 174.338 176.300 -0.417 0.000 0.969 194 R CA -0.732 55.252 56.100 -0.193 0.000 0.898 194 R CB 1.180 31.433 30.300 -0.079 0.000 1.183 194 R HN 0.611 nan 8.270 nan 0.000 0.456 195 Y N 1.019 121.375 120.300 0.093 0.000 2.442 195 Y HA 0.410 5.062 4.550 0.170 0.000 0.344 195 Y C -0.485 175.456 175.900 0.067 0.000 0.976 195 Y CA -0.804 57.360 58.100 0.107 0.000 1.040 195 Y CB 2.507 41.066 38.460 0.165 0.000 1.228 195 Y HN 0.468 nan 8.280 nan 0.000 0.451 196 E N 1.649 121.965 120.200 0.192 0.000 2.314 196 E HA 0.703 5.154 4.350 0.167 0.000 0.272 196 E C -1.737 174.933 176.600 0.118 0.000 0.884 196 E CA -1.043 55.432 56.400 0.126 0.000 0.753 196 E CB 3.460 33.207 29.700 0.078 0.000 1.213 196 E HN 0.346 nan 8.360 nan 0.000 0.432 197 V N 1.400 121.375 119.914 0.102 0.000 2.891 197 V HA 0.654 4.875 4.120 0.167 0.000 0.304 197 V C -1.603 174.556 176.094 0.108 0.000 1.171 197 V CA -0.251 62.108 62.300 0.099 0.000 0.943 197 V CB 2.201 34.073 31.823 0.082 0.000 1.037 197 V HN 0.661 nan 8.190 nan 0.000 0.427 198 S N 5.224 120.998 115.700 0.124 0.000 2.569 198 S HA 0.857 5.427 4.470 0.167 0.000 0.280 198 S C -1.819 172.923 174.600 0.236 0.000 1.111 198 S CA -0.404 57.884 58.200 0.147 0.000 0.887 198 S CB 1.841 65.097 63.200 0.094 0.000 1.095 198 S HN 1.132 nan 8.310 nan 0.000 0.476 199 Y N 1.446 121.788 120.300 0.069 0.000 2.519 199 Y HA 0.438 5.088 4.550 0.168 0.000 0.336 199 Y C -1.022 174.929 175.900 0.085 0.000 1.089 199 Y CA -0.566 57.576 58.100 0.070 0.000 1.025 199 Y CB 1.473 39.978 38.460 0.075 0.000 1.318 199 Y HN 0.770 nan 8.280 nan 0.000 0.452 200 E N 5.006 124.894 120.200 -0.520 0.000 2.167 200 E HA 0.552 5.003 4.350 0.167 0.000 0.284 200 E C -1.961 174.342 176.600 -0.495 0.000 1.016 200 E CA -0.535 55.648 56.400 -0.362 0.000 0.817 200 E CB 1.513 31.047 29.700 -0.276 0.000 1.080 200 E HN 0.500 nan 8.360 nan 0.000 0.397 201 V N 4.611 124.471 119.914 -0.090 0.000 2.851 201 V HA 0.192 4.412 4.120 0.167 0.000 0.307 201 V C -1.543 174.615 176.094 0.106 0.000 1.129 201 V CA -0.889 61.413 62.300 0.002 0.000 0.932 201 V CB 2.083 34.003 31.823 0.163 0.000 1.024 201 V HN 0.800 nan 8.190 nan 0.000 0.426 202 D N 4.703 125.120 120.400 0.028 0.000 2.393 202 D HA 0.156 4.896 4.640 0.167 0.000 0.232 202 D C 1.230 177.485 176.300 -0.075 0.000 1.192 202 D CA 0.320 54.325 54.000 0.007 0.000 0.882 202 D CB 1.819 42.585 40.800 -0.058 0.000 1.038 202 D HN 0.647 nan 8.370 nan 0.000 0.499 203 V N 3.098 122.940 119.914 -0.120 0.000 2.720 203 V HA -0.177 4.043 4.120 0.167 0.000 0.256 203 V C 1.971 177.884 176.094 -0.302 0.000 1.082 203 V CA 1.015 63.189 62.300 -0.209 0.000 1.101 203 V CB -0.613 31.021 31.823 -0.316 0.000 0.693 203 V HN 0.402 nan 8.190 nan 0.000 0.479 204 R N 1.907 122.082 120.500 -0.542 0.000 2.189 204 R HA -0.033 4.407 4.340 0.167 0.000 0.223 204 R C 2.296 178.260 176.300 -0.559 0.000 1.092 204 R CA 1.489 56.927 56.100 -1.102 0.000 0.989 204 R CB -0.449 29.054 30.300 -1.329 0.000 0.876 204 R HN 0.793 nan 8.270 nan 0.000 0.457 205 S N -0.934 114.599 115.700 -0.279 0.000 2.577 205 S HA 0.118 4.688 4.470 0.167 0.000 0.219 205 S C 1.394 175.971 174.600 -0.039 0.000 0.962 205 S CA -0.264 57.862 58.200 -0.124 0.000 0.921 205 S CB 0.669 63.816 63.200 -0.087 0.000 0.789 205 S HN 0.007 nan 8.310 nan 0.000 0.497 206 V N 0.121 120.015 119.914 -0.033 0.000 3.250 206 V HA 0.458 4.679 4.120 0.167 0.000 0.240 206 V C 0.257 176.391 176.094 0.067 0.000 1.275 206 V CA 0.250 62.563 62.300 0.022 0.000 1.206 206 V CB 0.114 31.946 31.823 0.016 0.000 0.976 206 V HN 0.394 nan 8.190 nan 0.000 0.467 207 L N 1.832 123.119 121.223 0.107 0.000 2.341 207 L HA 0.538 4.979 4.340 0.167 0.000 0.267 207 L C -2.509 174.605 176.870 0.408 0.000 1.009 207 L CA -1.904 53.051 54.840 0.191 0.000 0.819 207 L CB 2.512 44.658 42.059 0.146 0.000 1.323 207 L HN 0.014 nan 8.230 nan 0.000 0.425 208 P HA 0.074 nan 4.420 nan 0.000 0.273 208 P C -0.199 177.185 177.300 0.139 0.000 1.250 208 P CA -0.220 63.035 63.100 0.259 0.000 0.793 208 P CB 0.835 32.618 31.700 0.137 0.000 1.011 209 E N -0.352 119.636 120.200 -0.354 0.000 2.110 209 E HA -0.146 4.305 4.350 0.167 0.000 0.193 209 E C -0.079 176.305 176.600 -0.360 0.000 0.988 209 E CA 1.438 57.328 56.400 -0.850 0.000 0.804 209 E CB -0.118 29.087 29.700 -0.826 0.000 0.745 209 E HN 0.481 nan 8.360 nan 0.000 0.458 210 W N 0.795 122.030 121.300 -0.108 0.000 2.529 210 W HA 0.382 5.138 4.660 0.159 0.000 0.321 210 W C -0.224 176.277 176.519 -0.029 0.000 1.047 210 W CA -0.752 56.563 57.345 -0.050 0.000 1.216 210 W CB 1.294 30.684 29.460 -0.117 0.000 1.357 210 W HN -0.239 nan 8.180 nan 0.000 0.489 211 V N 0.303 120.331 119.914 0.190 0.000 3.156 211 V HA 0.709 4.929 4.120 0.167 0.000 0.310 211 V C -0.733 175.380 176.094 0.033 0.000 1.234 211 V CA -1.855 60.490 62.300 0.074 0.000 1.065 211 V CB 2.221 34.046 31.823 0.004 0.000 1.088 211 V HN 0.545 nan 8.190 nan 0.000 0.451 212 R N 0.155 120.613 120.500 -0.070 0.000 2.740 212 R HA 0.837 5.277 4.340 0.167 0.000 0.282 212 R C -1.166 174.953 176.300 -0.301 0.000 0.969 212 R CA -0.600 55.429 56.100 -0.118 0.000 0.918 212 R CB 2.305 32.539 30.300 -0.110 0.000 1.175 212 R HN 0.987 nan 8.270 nan 0.000 0.464 213 V N -0.974 118.768 119.914 -0.287 0.000 2.715 213 V HA 1.024 5.244 4.120 0.167 0.000 0.310 213 V C 0.104 175.968 176.094 -0.384 0.000 1.054 213 V CA -0.338 61.688 62.300 -0.456 0.000 0.928 213 V CB 1.594 33.223 31.823 -0.323 0.000 1.007 213 V HN 0.953 nan 8.190 nan 0.000 0.437 214 G N 1.765 110.045 108.800 -0.866 0.000 2.428 214 G HA2 0.633 4.694 3.960 0.167 0.000 0.305 214 G HA3 0.633 4.694 3.960 0.167 0.000 0.305 214 G C -2.056 172.283 174.900 -0.936 0.000 1.260 214 G CA -0.679 43.992 45.100 -0.715 0.000 0.853 214 G HN 0.688 nan 8.290 nan 0.000 0.480 215 F N -0.128 119.666 119.950 -0.259 0.000 2.593 215 F HA 0.857 5.444 4.527 0.099 0.000 0.320 215 F C 0.453 176.307 175.800 0.090 0.000 1.060 215 F CA -0.805 57.142 58.000 -0.089 0.000 0.940 215 F CB 2.623 41.408 39.000 -0.358 0.000 1.268 215 F HN 0.535 nan 8.300 nan 0.000 0.475 216 S N 0.830 116.600 115.700 0.117 0.000 2.546 216 S HA 0.942 5.513 4.470 0.167 0.000 0.274 216 S C -1.455 173.052 174.600 -0.155 0.000 1.121 216 S CA -0.242 57.891 58.200 -0.112 0.000 0.887 216 S CB 1.514 64.445 63.200 -0.449 0.000 1.094 216 S HN 1.126 nan 8.310 nan 0.000 0.474 217 A N 1.698 124.388 122.820 -0.217 0.000 2.606 217 A HA 1.006 5.427 4.320 0.167 0.000 0.293 217 A C -0.962 176.412 177.584 -0.349 0.000 1.082 217 A CA -0.180 51.627 52.037 -0.383 0.000 0.685 217 A CB 1.156 19.826 19.000 -0.549 0.000 1.284 217 A HN 1.865 nan 8.150 nan 0.000 0.408 218 A N -0.054 122.519 122.820 -0.412 0.000 2.608 218 A HA 0.864 5.284 4.320 0.167 0.000 0.292 218 A C -0.771 176.775 177.584 -0.063 0.000 1.066 218 A CA -0.180 51.747 52.037 -0.184 0.000 0.676 218 A CB 1.228 20.168 19.000 -0.101 0.000 1.277 218 A HN 1.565 nan 8.150 nan 0.000 0.413 219 S N -0.484 115.233 115.700 0.028 0.000 2.571 219 S HA 0.693 5.264 4.470 0.167 0.000 0.284 219 S C 0.557 175.178 174.600 0.035 0.000 1.128 219 S CA 0.008 58.265 58.200 0.095 0.000 0.970 219 S CB 1.769 65.093 63.200 0.206 0.000 1.039 219 S HN 1.468 nan 8.310 nan 0.000 0.485 220 G N 1.183 109.970 108.800 -0.021 0.000 3.223 220 G HA2 0.229 4.289 3.960 0.167 0.000 0.198 220 G HA3 0.229 4.289 3.960 0.167 0.000 0.198 220 G C 0.608 175.497 174.900 -0.018 0.000 1.980 220 G CA -0.145 44.932 45.100 -0.038 0.000 0.828 220 G HN 0.638 nan 8.290 nan 0.000 0.680 221 E N 0.165 120.318 120.200 -0.079 0.000 2.107 221 E HA 0.001 4.452 4.350 0.167 0.000 0.191 221 E C 0.607 177.208 176.600 0.002 0.000 0.982 221 E CA 0.619 57.004 56.400 -0.025 0.000 0.809 221 E CB 0.111 29.778 29.700 -0.054 0.000 0.756 221 E HN 0.216 nan 8.360 nan 0.000 0.459 222 Q N -0.175 119.514 119.800 -0.184 0.000 2.214 222 Q HA 0.345 4.785 4.340 0.167 0.000 0.251 222 Q C -0.832 175.098 176.000 -0.117 0.000 0.936 222 Q CA -0.383 55.254 55.803 -0.276 0.000 0.894 222 Q CB 0.937 29.436 28.738 -0.398 0.000 1.252 222 Q HN 0.085 nan 8.270 nan 0.000 0.448 223 Y N -2.139 118.135 120.300 -0.043 0.000 2.655 223 Y HA 0.744 5.392 4.550 0.164 0.000 0.336 223 Y C -0.985 174.919 175.900 0.006 0.000 1.154 223 Y CA -1.299 56.802 58.100 0.003 0.000 1.055 223 Y CB 1.394 39.858 38.460 0.006 0.000 1.295 223 Y HN 0.604 nan 8.280 nan 0.000 0.465 224 Q N -0.723 119.190 119.800 0.189 0.000 2.776 224 Q HA 0.478 4.919 4.340 0.167 0.000 0.289 224 Q C -1.655 174.306 176.000 -0.066 0.000 0.912 224 Q CA -0.988 54.829 55.803 0.023 0.000 0.789 224 Q CB 1.853 30.529 28.738 -0.103 0.000 1.498 224 Q HN 0.895 nan 8.270 nan 0.000 0.408 225 T N -0.962 113.550 114.554 -0.069 0.000 2.904 225 T HA 0.503 4.953 4.350 0.167 0.000 0.290 225 T C -0.661 173.918 174.700 -0.201 0.000 1.018 225 T CA -0.276 61.807 62.100 -0.029 0.000 1.075 225 T CB 0.409 69.297 68.868 0.032 0.000 0.986 225 T HN 0.607 nan 8.240 nan 0.000 0.523 226 H N 0.340 119.456 119.070 0.078 0.000 2.866 226 H HA 0.420 5.085 4.556 0.181 0.000 0.287 226 H C -0.483 174.866 175.328 0.036 0.000 1.106 226 H CA -0.561 55.526 56.048 0.066 0.000 1.396 226 H CB 0.856 30.622 29.762 0.006 0.000 1.469 226 H HN 0.659 nan 8.280 nan 0.000 0.500 227 T N 3.826 118.478 114.554 0.164 0.000 2.770 227 T HA 0.182 4.633 4.350 0.167 0.000 0.297 227 T C -0.075 174.696 174.700 0.118 0.000 0.997 227 T CA -0.666 61.501 62.100 0.112 0.000 0.949 227 T CB 0.616 69.552 68.868 0.114 0.000 0.941 227 T HN 0.220 nan 8.240 nan 0.000 0.457 228 L N 4.077 125.282 121.223 -0.029 0.000 2.278 228 L HA 0.346 4.786 4.340 0.167 0.000 0.287 228 L C 1.013 177.944 176.870 0.101 0.000 1.072 228 L CA 0.363 55.145 54.840 -0.097 0.000 0.819 228 L CB 0.282 42.034 42.059 -0.512 0.000 1.176 228 L HN 0.627 nan 8.230 nan 0.000 0.435 229 E N 1.874 122.214 120.200 0.232 0.000 2.166 229 E HA 0.108 4.558 4.350 0.167 0.000 0.192 229 E C -0.047 176.785 176.600 0.386 0.000 0.967 229 E CA 0.681 57.258 56.400 0.295 0.000 0.840 229 E CB 0.300 30.118 29.700 0.197 0.000 0.795 229 E HN 0.745 nan 8.360 nan 0.000 0.470 230 S N -0.898 115.043 115.700 0.402 0.000 2.596 230 S HA 0.557 5.128 4.470 0.167 0.000 0.270 230 S C -2.049 172.884 174.600 0.554 0.000 1.155 230 S CA -1.056 57.354 58.200 0.349 0.000 0.827 230 S CB 1.884 65.215 63.200 0.219 0.000 1.130 230 S HN 0.223 nan 8.310 nan 0.000 0.467 231 W N 1.679 123.156 121.300 0.295 0.000 4.020 231 W HA 0.610 5.390 4.660 0.199 0.000 0.293 231 W C -1.697 175.081 176.519 0.432 0.000 1.236 231 W CA -0.122 57.486 57.345 0.439 0.000 1.265 231 W CB 1.170 30.960 29.460 0.551 0.000 1.248 231 W HN 1.320 nan 8.180 nan 0.000 0.501 232 S N 4.925 120.800 115.700 0.293 0.000 2.536 232 S HA 0.881 5.451 4.470 0.167 0.000 0.287 232 S C -1.654 172.807 174.600 -0.232 0.000 1.101 232 S CA -0.601 57.554 58.200 -0.076 0.000 0.950 232 S CB 2.449 65.641 63.200 -0.014 0.000 1.056 232 S HN 0.723 nan 8.310 nan 0.000 0.481 233 F N 1.309 120.744 119.950 -0.858 0.000 2.591 233 F HA 0.740 5.382 4.527 0.191 0.000 0.309 233 F C -0.689 174.696 175.800 -0.690 0.000 1.098 233 F CA -0.015 57.506 58.000 -0.798 0.000 0.937 233 F CB 2.272 40.521 39.000 -1.251 0.000 1.250 233 F HN 0.859 nan 8.300 nan 0.000 0.447 234 T N 3.376 117.327 114.554 -1.004 0.000 2.933 234 T HA 0.656 5.107 4.350 0.167 0.000 0.305 234 T C -1.853 172.453 174.700 -0.656 0.000 1.092 234 T CA -0.416 61.323 62.100 -0.602 0.000 1.008 234 T CB 1.406 70.077 68.868 -0.329 0.000 1.102 234 T HN 0.822 nan 8.240 nan 0.000 0.469 235 S N 2.126 117.669 115.700 -0.261 0.000 2.543 235 S HA 0.774 5.345 4.470 0.167 0.000 0.271 235 S C -1.201 173.406 174.600 0.012 0.000 1.148 235 S CA -0.320 57.846 58.200 -0.057 0.000 0.914 235 S CB 1.423 64.711 63.200 0.145 0.000 1.096 235 S HN 1.183 nan 8.310 nan 0.000 0.471 236 T N 2.346 116.910 114.554 0.017 0.000 3.032 236 T HA 0.526 4.976 4.350 0.167 0.000 0.312 236 T C -0.737 173.947 174.700 -0.026 0.000 1.078 236 T CA -0.806 61.289 62.100 -0.009 0.000 1.028 236 T CB 0.645 69.495 68.868 -0.030 0.000 1.091 236 T HN 0.558 nan 8.240 nan 0.000 0.457 237 L N 3.011 124.190 121.223 -0.073 0.000 2.410 237 L HA 0.457 4.898 4.340 0.167 0.000 0.273 237 L C -0.684 176.078 176.870 -0.180 0.000 1.152 237 L CA -0.590 54.167 54.840 -0.138 0.000 0.855 237 L CB 0.442 42.364 42.059 -0.228 0.000 1.129 237 L HN 0.506 nan 8.230 nan 0.000 0.463 238 L N 3.367 124.488 121.223 -0.170 0.000 2.371 238 L HA 0.457 4.898 4.340 0.167 0.000 0.262 238 L C -0.494 176.258 176.870 -0.196 0.000 1.006 238 L CA -0.420 54.309 54.840 -0.184 0.000 0.818 238 L CB 1.488 43.502 42.059 -0.076 0.000 1.354 238 L HN 0.170 nan 8.230 nan 0.000 0.415 239 Y N 0.701 120.997 120.300 -0.008 0.000 2.397 239 Y HA 0.602 5.253 4.550 0.169 0.000 0.335 239 Y C 0.944 176.838 175.900 -0.011 0.000 1.213 239 Y CA 0.328 58.426 58.100 -0.004 0.000 1.391 239 Y CB 0.624 39.081 38.460 -0.005 0.000 1.293 239 Y HN 0.729 nan 8.280 nan 0.000 0.557 240 T N -0.027 114.631 114.554 0.172 0.000 2.868 240 T HA 0.895 5.345 4.350 0.167 0.000 0.306 240 T C -0.827 173.913 174.700 0.066 0.000 1.224 240 T CA -0.274 61.873 62.100 0.078 0.000 1.012 240 T CB 1.331 70.221 68.868 0.037 0.000 1.221 240 T HN 1.011 nan 8.240 nan 0.000 0.499 241 A N 0.000 122.837 122.820 0.028 0.000 2.254 241 A HA 0.000 4.420 4.320 0.167 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 19.100 19.000 0.167 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486