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 2gnt_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 SFTSTLLYT 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 0.000 176.338 176.300 0.063 0.000 2.045 2 D CA 0.000 54.045 54.000 0.076 0.000 0.868 2 D CB 0.000 40.828 40.800 0.047 0.000 0.688 3 S N 0.372 116.122 115.700 0.083 0.000 2.548 3 S HA 0.817 5.389 4.470 0.171 0.000 0.286 3 S C -1.136 173.528 174.600 0.107 0.000 1.098 3 S CA -0.782 57.463 58.200 0.075 0.000 0.930 3 S CB 2.907 66.133 63.200 0.043 0.000 1.070 3 S HN 0.128 nan 8.310 nan 0.000 0.480 4 L N 1.545 122.836 121.223 0.114 0.000 2.513 4 L HA 0.849 5.292 4.340 0.171 0.000 0.261 4 L C -1.142 175.782 176.870 0.090 0.000 0.945 4 L CA 0.230 55.162 54.840 0.153 0.000 0.848 4 L CB 2.112 44.323 42.059 0.254 0.000 1.334 4 L HN 1.209 nan 8.230 nan 0.000 0.407 5 S N 2.766 118.495 115.700 0.049 0.000 2.537 5 S HA 0.930 5.503 4.470 0.171 0.000 0.270 5 S C -1.114 173.431 174.600 -0.092 0.000 1.142 5 S CA -0.594 57.533 58.200 -0.122 0.000 0.870 5 S CB 1.639 64.760 63.200 -0.131 0.000 1.112 5 S HN 1.113 nan 8.310 nan 0.000 0.466 6 F N -1.475 118.344 119.950 -0.218 0.000 2.678 6 F HA 0.944 5.571 4.527 0.167 0.000 0.308 6 F C -0.447 175.142 175.800 -0.352 0.000 1.118 6 F CA -0.637 57.150 58.000 -0.355 0.000 0.959 6 F CB 1.122 39.749 39.000 -0.621 0.000 1.305 6 F HN 0.974 nan 8.300 nan 0.000 0.443 7 G N 1.047 109.771 108.800 -0.126 0.000 2.719 7 G HA2 0.620 4.683 3.960 0.171 0.000 0.298 7 G HA3 0.620 4.683 3.960 0.171 0.000 0.298 7 G C -2.424 172.345 174.900 -0.219 0.000 1.433 7 G CA -0.726 44.310 45.100 -0.106 0.000 1.034 7 G HN 0.514 nan 8.290 nan 0.000 0.517 8 F N 2.676 122.592 119.950 -0.057 0.000 2.359 8 F HA 0.365 5.011 4.527 0.197 0.000 0.370 8 F C -1.692 173.961 175.800 -0.244 0.000 1.077 8 F CA -2.172 55.682 58.000 -0.242 0.000 1.136 8 F CB 2.740 41.371 39.000 -0.615 0.000 1.387 8 F HN 0.289 nan 8.300 nan 0.000 0.468 9 P HA -0.048 nan 4.420 nan 0.000 0.220 9 P C 0.262 177.558 177.300 -0.006 0.000 1.148 9 P CA 1.237 64.342 63.100 0.009 0.000 0.803 9 P CB 0.274 31.978 31.700 0.005 0.000 0.782 10 T N -5.188 109.325 114.554 -0.068 0.000 2.787 10 T HA 0.536 4.989 4.350 0.171 0.000 0.297 10 T C -1.285 173.326 174.700 -0.149 0.000 1.221 10 T CA -0.710 61.375 62.100 -0.026 0.000 1.006 10 T CB 0.846 69.758 68.868 0.072 0.000 1.328 10 T HN -0.306 nan 8.240 nan 0.000 0.509 11 F N 1.394 121.469 119.950 0.208 0.000 2.453 11 F HA 0.476 5.120 4.527 0.194 0.000 0.358 11 F C -2.568 173.339 175.800 0.177 0.000 1.129 11 F CA -2.107 56.026 58.000 0.222 0.000 1.200 11 F CB 1.179 40.267 39.000 0.146 0.000 1.431 11 F HN 0.296 nan 8.300 nan 0.000 0.503 12 P HA 0.017 nan 4.420 nan 0.000 0.270 12 P C 0.875 178.305 177.300 0.217 0.000 1.223 12 P CA 0.206 63.431 63.100 0.207 0.000 0.785 12 P CB 0.834 32.629 31.700 0.159 0.000 0.923 13 S N -0.336 115.453 115.700 0.149 0.000 2.442 13 S HA -0.166 4.407 4.470 0.171 0.000 0.236 13 S C 0.835 175.507 174.600 0.120 0.000 1.007 13 S CA 0.970 59.239 58.200 0.115 0.000 0.965 13 S CB -0.808 62.429 63.200 0.063 0.000 0.773 13 S HN 0.479 nan 8.310 nan 0.000 0.504 14 D N 2.262 122.739 120.400 0.128 0.000 2.517 14 D HA 0.197 4.940 4.640 0.171 0.000 0.220 14 D C -0.394 176.006 176.300 0.166 0.000 1.158 14 D CA -0.106 53.965 54.000 0.119 0.000 0.992 14 D CB 0.025 40.879 40.800 0.090 0.000 1.058 14 D HN 0.172 nan 8.370 nan 0.000 0.516 15 Q N 2.131 122.055 119.800 0.207 0.000 2.274 15 Q HA 0.337 4.780 4.340 0.171 0.000 0.260 15 Q C 0.448 176.565 176.000 0.196 0.000 0.974 15 Q CA -0.558 55.404 55.803 0.265 0.000 0.876 15 Q CB 2.060 31.035 28.738 0.396 0.000 1.297 15 Q HN 0.282 nan 8.270 nan 0.000 0.446 16 K N 0.676 121.166 120.400 0.150 0.000 2.474 16 K HA 0.204 4.627 4.320 0.171 0.000 0.202 16 K C 0.214 176.813 176.600 -0.001 0.000 1.248 16 K CA 0.164 56.494 56.287 0.071 0.000 0.946 16 K CB 0.831 33.357 32.500 0.042 0.000 1.102 16 K HN 0.386 nan 8.250 nan 0.000 0.541 17 N N 1.006 119.695 118.700 -0.018 0.000 2.273 17 N HA 0.184 5.026 4.740 0.171 0.000 0.231 17 N C -0.281 175.037 175.510 -0.320 0.000 1.134 17 N CA 0.099 53.002 53.050 -0.245 0.000 0.856 17 N CB 1.021 39.273 38.487 -0.392 0.000 1.068 17 N HN 0.071 nan 8.380 nan 0.000 0.510 18 L N 0.921 122.042 121.223 -0.170 0.000 2.334 18 L HA 0.567 5.009 4.340 0.171 0.000 0.276 18 L C -0.094 176.524 176.870 -0.420 0.000 1.014 18 L CA -0.723 53.920 54.840 -0.328 0.000 0.815 18 L CB 2.259 44.027 42.059 -0.485 0.000 1.268 18 L HN -0.189 nan 8.230 nan 0.000 0.428 19 I N 2.413 122.740 120.570 -0.405 0.000 2.312 19 I HA 0.284 4.557 4.170 0.171 0.000 0.290 19 I C -0.802 175.109 176.117 -0.344 0.000 1.008 19 I CA -0.241 60.903 61.300 -0.260 0.000 1.226 19 I CB 0.908 38.817 38.000 -0.152 0.000 1.371 19 I HN 0.310 nan 8.210 nan 0.000 0.468 20 F N 4.983 124.915 119.950 -0.029 0.000 2.408 20 F HA 0.450 5.097 4.527 0.201 0.000 0.344 20 F C 0.399 176.182 175.800 -0.029 0.000 1.112 20 F CA -0.341 57.640 58.000 -0.032 0.000 1.096 20 F CB 1.088 40.067 39.000 -0.035 0.000 1.129 20 F HN 0.379 nan 8.300 nan 0.000 0.486 21 Q N 1.533 121.411 119.800 0.131 0.000 2.394 21 Q HA 0.618 5.060 4.340 0.171 0.000 0.273 21 Q C 0.412 176.440 176.000 0.047 0.000 1.089 21 Q CA -0.589 55.252 55.803 0.064 0.000 0.812 21 Q CB 2.560 31.311 28.738 0.023 0.000 1.353 21 Q HN 0.901 nan 8.270 nan 0.000 0.438 22 G N 2.172 110.984 108.800 0.020 0.000 2.550 22 G HA2 -0.298 3.764 3.960 0.171 0.000 0.277 22 G HA3 -0.298 3.764 3.960 0.171 0.000 0.277 22 G C -0.100 174.803 174.900 0.005 0.000 1.190 22 G CA 0.300 45.401 45.100 0.001 0.000 0.971 22 G HN 0.747 nan 8.290 nan 0.000 0.559 23 D N 1.910 122.307 120.400 -0.004 0.000 2.339 23 D HA 0.412 5.154 4.640 0.171 0.000 0.217 23 D C 1.475 177.772 176.300 -0.005 0.000 1.050 23 D CA 0.841 54.834 54.000 -0.012 0.000 0.856 23 D CB -0.079 40.711 40.800 -0.018 0.000 0.922 23 D HN 0.868 nan 8.370 nan 0.000 0.518 24 A N 1.547 124.387 122.820 0.035 0.000 2.540 24 A HA 0.263 4.686 4.320 0.171 0.000 0.239 24 A C 0.522 178.123 177.584 0.028 0.000 1.061 24 A CA 0.326 52.410 52.037 0.078 0.000 0.758 24 A CB 0.118 19.219 19.000 0.168 0.000 0.991 24 A HN 0.256 nan 8.150 nan 0.000 0.502 25 Q N 1.223 121.000 119.800 -0.039 0.000 2.633 25 Q HA 0.562 5.004 4.340 0.171 0.000 0.289 25 Q C -1.575 174.354 176.000 -0.119 0.000 0.940 25 Q CA -1.056 54.602 55.803 -0.241 0.000 0.785 25 Q CB 0.761 29.359 28.738 -0.232 0.000 1.467 25 Q HN 0.427 nan 8.270 nan 0.000 0.401 26 I N 1.513 121.990 120.570 -0.154 0.000 2.395 26 I HA 0.433 4.706 4.170 0.171 0.000 0.289 26 I C -0.624 175.483 176.117 -0.017 0.000 1.023 26 I CA -0.390 60.895 61.300 -0.025 0.000 1.350 26 I CB 0.973 39.002 38.000 0.048 0.000 1.409 26 I HN 0.574 nan 8.210 nan 0.000 0.507 27 K N 2.496 122.907 120.400 0.018 0.000 2.565 27 K HA 0.477 4.900 4.320 0.171 0.000 0.251 27 K C 0.237 176.868 176.600 0.052 0.000 0.956 27 K CA -0.387 55.914 56.287 0.023 0.000 0.809 27 K CB 1.077 33.582 32.500 0.008 0.000 1.267 27 K HN 0.925 nan 8.250 nan 0.000 0.438 28 N N 2.532 121.266 118.700 0.056 0.000 2.725 28 N HA -0.275 4.568 4.740 0.171 0.000 0.251 28 N C 0.341 175.910 175.510 0.099 0.000 1.031 28 N CA 1.002 54.093 53.050 0.068 0.000 0.720 28 N CB -2.228 36.294 38.487 0.058 0.000 0.930 28 N HN 0.852 nan 8.380 nan 0.000 0.543 29 N N -3.638 115.137 118.700 0.125 0.000 2.741 29 N HA -0.154 4.689 4.740 0.171 0.000 0.251 29 N C 0.139 175.803 175.510 0.257 0.000 1.112 29 N CA 1.620 54.779 53.050 0.181 0.000 0.750 29 N CB -1.545 37.029 38.487 0.145 0.000 1.119 29 N HN 2.214 nan 8.380 nan 0.000 0.561 30 A N -0.855 122.091 122.820 0.210 0.000 2.556 30 A HA 0.719 5.141 4.320 0.171 0.000 0.294 30 A C -0.260 177.345 177.584 0.034 0.000 1.091 30 A CA -0.488 51.670 52.037 0.203 0.000 0.704 30 A CB 1.849 20.938 19.000 0.148 0.000 1.300 30 A HN -0.033 nan 8.150 nan 0.000 0.406 31 V N 2.420 122.230 119.914 -0.174 0.000 2.406 31 V HA 0.288 4.511 4.120 0.171 0.000 0.272 31 V C -0.493 175.532 176.094 -0.114 0.000 1.043 31 V CA -0.388 61.766 62.300 -0.243 0.000 0.915 31 V CB 1.199 32.687 31.823 -0.558 0.000 0.988 31 V HN 0.771 nan 8.190 nan 0.000 0.466 32 Q N 4.955 124.727 119.800 -0.046 0.000 2.421 32 Q HA 0.390 4.832 4.340 0.171 0.000 0.242 32 Q C 0.774 176.772 176.000 -0.002 0.000 1.024 32 Q CA -0.184 55.617 55.803 -0.005 0.000 0.891 32 Q CB 1.625 30.367 28.738 0.007 0.000 1.222 32 Q HN 0.687 nan 8.270 nan 0.000 0.483 33 L N 0.848 122.071 121.223 0.001 0.000 2.093 33 L HA -0.094 4.349 4.340 0.171 0.000 0.208 33 L C 1.162 178.035 176.870 0.005 0.000 1.085 33 L CA 1.158 55.991 54.840 -0.012 0.000 0.755 33 L CB -0.188 41.842 42.059 -0.049 0.000 0.904 33 L HN 0.481 nan 8.230 nan 0.000 0.435 34 T N -2.493 112.097 114.554 0.059 0.000 2.925 34 T HA 0.266 4.719 4.350 0.171 0.000 0.285 34 T C -0.230 174.499 174.700 0.049 0.000 1.021 34 T CA -0.910 61.229 62.100 0.065 0.000 1.042 34 T CB 2.211 71.182 68.868 0.171 0.000 1.037 34 T HN -0.040 nan 8.240 nan 0.000 0.481 35 K N 1.434 121.845 120.400 0.018 0.000 2.436 35 K HA 0.273 4.696 4.320 0.171 0.000 0.275 35 K C -0.095 176.501 176.600 -0.007 0.000 0.999 35 K CA -0.110 56.174 56.287 -0.006 0.000 0.980 35 K CB 0.104 32.588 32.500 -0.026 0.000 0.919 35 K HN 0.929 nan 8.250 nan 0.000 0.484 36 T N 0.628 115.173 114.554 -0.014 0.000 2.900 36 T HA 0.268 4.721 4.350 0.171 0.000 0.295 36 T C -0.516 174.166 174.700 -0.029 0.000 1.044 36 T CA -1.136 60.955 62.100 -0.016 0.000 0.995 36 T CB 1.393 70.263 68.868 0.003 0.000 1.072 36 T HN 0.655 nan 8.240 nan 0.000 0.473 37 D N 1.165 121.544 120.400 -0.036 0.000 2.380 37 D HA 0.192 4.935 4.640 0.171 0.000 0.254 37 D C 1.740 178.027 176.300 -0.022 0.000 1.288 37 D CA -0.061 53.918 54.000 -0.036 0.000 1.008 37 D CB 0.069 40.843 40.800 -0.042 0.000 1.099 37 D HN 0.536 nan 8.370 nan 0.000 0.537 38 S N -0.922 114.766 115.700 -0.020 0.000 2.419 38 S HA -0.213 4.360 4.470 0.171 0.000 0.235 38 S C 1.211 175.807 174.600 -0.007 0.000 1.019 38 S CA 0.722 58.914 58.200 -0.013 0.000 0.982 38 S CB -0.619 62.574 63.200 -0.013 0.000 0.789 38 S HN 0.491 nan 8.310 nan 0.000 0.490 39 N N 1.438 120.134 118.700 -0.005 0.000 2.467 39 N HA 0.146 4.988 4.740 0.171 0.000 0.184 39 N C 1.275 176.789 175.510 0.007 0.000 1.106 39 N CA 0.823 53.874 53.050 0.002 0.000 0.892 39 N CB 0.194 38.683 38.487 0.003 0.000 0.969 39 N HN 0.716 nan 8.380 nan 0.000 0.454 40 G N 0.960 109.763 108.800 0.004 0.000 2.141 40 G HA2 -0.249 3.814 3.960 0.171 0.000 0.242 40 G HA3 -0.249 3.814 3.960 0.171 0.000 0.242 40 G C -0.253 174.658 174.900 0.018 0.000 0.982 40 G CA -0.333 44.774 45.100 0.012 0.000 0.662 40 G HN 0.390 nan 8.290 nan 0.000 0.527 41 N N 1.992 120.699 118.700 0.012 0.000 2.498 41 N HA 0.481 5.323 4.740 0.171 0.000 0.287 41 N C -2.346 173.170 175.510 0.009 0.000 1.097 41 N CA -1.457 51.607 53.050 0.023 0.000 0.973 41 N CB 1.776 40.275 38.487 0.021 0.000 1.153 41 N HN 0.128 nan 8.380 nan 0.000 0.472 42 P HA 0.030 nan 4.420 nan 0.000 0.271 42 P C -0.721 176.467 177.300 -0.188 0.000 1.218 42 P CA -0.171 62.954 63.100 0.042 0.000 0.780 42 P CB 1.095 32.918 31.700 0.206 0.000 0.901 43 V N -1.188 118.565 119.914 -0.268 0.000 3.001 43 V HA 0.876 5.098 4.120 0.171 0.000 0.314 43 V C -0.114 175.729 176.094 -0.419 0.000 1.099 43 V CA -1.371 60.618 62.300 -0.519 0.000 0.989 43 V CB 1.251 32.913 31.823 -0.269 0.000 1.040 43 V HN 0.719 nan 8.190 nan 0.000 0.434 44 A N 1.083 123.632 122.820 -0.452 0.000 2.296 44 A HA 0.673 5.095 4.320 0.171 0.000 0.264 44 A C 0.817 178.369 177.584 -0.054 0.000 1.097 44 A CA 0.295 52.269 52.037 -0.105 0.000 0.811 44 A CB -0.054 18.942 19.000 -0.006 0.000 1.072 44 A HN 2.216 nan 8.150 nan 0.000 0.495 45 S N -0.824 114.874 115.700 -0.004 0.000 3.527 45 S HA -0.100 4.472 4.470 0.171 0.000 0.409 45 S C -0.074 174.516 174.600 -0.018 0.000 0.900 45 S CA 1.084 59.278 58.200 -0.010 0.000 1.320 45 S CB -1.659 61.530 63.200 -0.018 0.000 0.915 45 S HN 1.700 nan 8.310 nan 0.000 0.575 46 T N 0.315 114.865 114.554 -0.008 0.000 2.923 46 T HA 0.689 5.142 4.350 0.171 0.000 0.311 46 T C -0.970 173.716 174.700 -0.023 0.000 1.183 46 T CA -0.435 61.657 62.100 -0.014 0.000 1.020 46 T CB 1.700 70.564 68.868 -0.008 0.000 1.165 46 T HN 0.361 nan 8.240 nan 0.000 0.482 47 V N 2.194 122.087 119.914 -0.035 0.000 2.888 47 V HA 0.948 5.170 4.120 0.171 0.000 0.309 47 V C 0.312 176.375 176.094 -0.052 0.000 1.114 47 V CA -0.450 61.814 62.300 -0.059 0.000 0.940 47 V CB 2.017 33.803 31.823 -0.061 0.000 1.021 47 V HN 1.285 nan 8.190 nan 0.000 0.426 48 G N 3.055 111.815 108.800 -0.067 0.000 2.742 48 G HA2 0.801 4.863 3.960 0.171 0.000 0.296 48 G HA3 0.801 4.863 3.960 0.171 0.000 0.296 48 G C -1.633 173.242 174.900 -0.041 0.000 1.436 48 G CA -0.813 44.266 45.100 -0.034 0.000 0.928 48 G HN 0.630 nan 8.290 nan 0.000 0.520 49 R N -0.229 120.270 120.500 -0.002 0.000 2.739 49 R HA 0.713 5.156 4.340 0.171 0.000 0.271 49 R C -0.912 175.400 176.300 0.020 0.000 1.010 49 R CA -0.968 55.146 56.100 0.024 0.000 0.897 49 R CB 2.439 32.763 30.300 0.040 0.000 1.236 49 R HN 0.755 nan 8.270 nan 0.000 0.466 50 I N -1.398 119.171 120.570 -0.001 0.000 2.865 50 I HA 0.633 4.906 4.170 0.171 0.000 0.302 50 I C -1.289 174.768 176.117 -0.100 0.000 1.140 50 I CA -1.262 59.954 61.300 -0.139 0.000 1.021 50 I CB 2.166 40.003 38.000 -0.271 0.000 1.233 50 I HN 0.173 nan 8.210 nan 0.000 0.427 51 L N 3.983 125.126 121.223 -0.134 0.000 2.409 51 L HA 0.491 4.934 4.340 0.171 0.000 0.262 51 L C -0.818 176.055 176.870 0.006 0.000 0.992 51 L CA -0.394 54.397 54.840 -0.081 0.000 0.817 51 L CB 1.923 43.909 42.059 -0.122 0.000 1.350 51 L HN 0.665 nan 8.230 nan 0.000 0.411 52 F N 1.178 121.116 119.950 -0.020 0.000 2.443 52 F HA 0.160 4.777 4.527 0.151 0.000 0.353 52 F C 1.637 177.361 175.800 -0.127 0.000 1.101 52 F CA 0.261 58.193 58.000 -0.115 0.000 1.226 52 F CB 1.500 40.327 39.000 -0.288 0.000 1.140 52 F HN 0.703 nan 8.300 nan 0.000 0.557 53 S N 4.285 119.535 115.700 -0.750 0.000 2.368 53 S HA -0.001 4.572 4.470 0.171 0.000 0.225 53 S C 1.066 175.478 174.600 -0.314 0.000 1.030 53 S CA 0.418 58.333 58.200 -0.474 0.000 0.999 53 S CB -0.845 62.074 63.200 -0.467 0.000 0.844 53 S HN 0.837 nan 8.310 nan 0.000 0.459 54 A N 2.098 124.702 122.820 -0.360 0.000 2.477 54 A HA 0.347 4.769 4.320 0.171 0.000 0.246 54 A C 0.258 177.939 177.584 0.161 0.000 1.078 54 A CA -0.400 51.643 52.037 0.011 0.000 0.770 54 A CB -0.019 19.112 19.000 0.219 0.000 1.011 54 A HN 0.625 nan 8.150 nan 0.000 0.494 55 Q N 0.741 120.631 119.800 0.151 0.000 2.340 55 Q HA 0.418 4.861 4.340 0.171 0.000 0.249 55 Q C -0.661 175.574 176.000 0.391 0.000 0.957 55 Q CA -0.329 55.617 55.803 0.238 0.000 0.882 55 Q CB 1.376 30.241 28.738 0.212 0.000 1.235 55 Q HN 0.533 nan 8.270 nan 0.000 0.439 56 V N 1.778 121.877 119.914 0.309 0.000 2.427 56 V HA 0.102 4.325 4.120 0.171 0.000 0.286 56 V C -0.318 175.831 176.094 0.091 0.000 1.034 56 V CA -0.528 61.915 62.300 0.238 0.000 0.893 56 V CB 1.194 33.116 31.823 0.164 0.000 0.982 56 V HN 0.740 nan 8.190 nan 0.000 0.452 57 H N 3.927 122.812 119.070 -0.308 0.000 2.969 57 H HA 0.188 4.846 4.556 0.170 0.000 0.269 57 H C 0.744 175.863 175.328 -0.347 0.000 1.223 57 H CA -0.691 54.834 56.048 -0.871 0.000 1.400 57 H CB 1.018 30.089 29.762 -1.151 0.000 1.500 57 H HN 0.628 nan 8.280 nan 0.000 0.486 58 L N 7.023 128.206 121.223 -0.066 0.000 2.072 58 L HA 0.023 4.466 4.340 0.171 0.000 0.205 58 L C -0.027 176.967 176.870 0.205 0.000 1.079 58 L CA 0.966 55.884 54.840 0.130 0.000 0.752 58 L CB 0.052 42.254 42.059 0.237 0.000 0.906 58 L HN 0.622 nan 8.230 nan 0.000 0.436 59 W N -1.280 119.926 121.300 -0.157 0.000 3.066 59 W HA 0.499 5.258 4.660 0.166 0.000 0.330 59 W C -1.209 175.163 176.519 -0.243 0.000 1.253 59 W CA -0.976 56.266 57.345 -0.171 0.000 1.187 59 W CB 0.648 30.084 29.460 -0.040 0.000 1.434 59 W HN -0.063 nan 8.180 nan 0.000 0.572 60 E N 1.182 121.334 120.200 -0.079 0.000 2.255 60 E HA 0.368 4.821 4.350 0.171 0.000 0.256 60 E C 0.966 177.608 176.600 0.071 0.000 0.887 60 E CA 0.163 56.466 56.400 -0.161 0.000 0.782 60 E CB 1.744 31.307 29.700 -0.228 0.000 1.214 60 E HN 0.600 nan 8.360 nan 0.000 0.417 61 K N 1.784 122.192 120.400 0.012 0.000 2.009 61 K HA -0.192 4.230 4.320 0.171 0.000 0.210 61 K C 1.909 178.588 176.600 0.132 0.000 1.049 61 K CA 2.400 58.803 56.287 0.194 0.000 0.929 61 K CB -1.308 31.269 32.500 0.127 0.000 0.714 61 K HN 0.626 nan 8.250 nan 0.000 0.440 62 S N 0.768 116.514 115.700 0.077 0.000 2.419 62 S HA -0.151 4.422 4.470 0.171 0.000 0.235 62 S C 2.040 176.676 174.600 0.061 0.000 1.019 62 S CA 1.862 60.102 58.200 0.067 0.000 0.982 62 S CB -0.426 62.809 63.200 0.058 0.000 0.789 62 S HN 0.924 nan 8.310 nan 0.000 0.490 63 S N -0.460 115.275 115.700 0.058 0.000 2.559 63 S HA 0.391 4.964 4.470 0.171 0.000 0.226 63 S C 0.694 175.325 174.600 0.052 0.000 1.000 63 S CA 0.417 58.644 58.200 0.045 0.000 0.948 63 S CB -0.010 63.205 63.200 0.026 0.000 0.870 63 S HN 0.861 nan 8.310 nan 0.000 0.497 64 S N 0.866 116.616 115.700 0.084 0.000 3.635 64 S HA -0.184 4.389 4.470 0.171 0.000 0.328 64 S C 0.011 174.655 174.600 0.074 0.000 1.135 64 S CA 0.373 58.627 58.200 0.091 0.000 0.942 64 S CB -1.464 61.772 63.200 0.059 0.000 0.930 64 S HN 0.793 nan 8.310 nan 0.000 0.512 65 R N -0.073 120.471 120.500 0.074 0.000 2.668 65 R HA 0.769 5.212 4.340 0.171 0.000 0.279 65 R C -0.563 175.793 176.300 0.094 0.000 0.976 65 R CA -0.704 55.423 56.100 0.045 0.000 0.978 65 R CB 1.836 32.131 30.300 -0.010 0.000 1.133 65 R HN 0.162 nan 8.270 nan 0.000 0.484 66 V N 1.096 121.063 119.914 0.089 0.000 2.841 66 V HA 0.480 4.703 4.120 0.171 0.000 0.310 66 V C -0.297 175.885 176.094 0.147 0.000 1.090 66 V CA -1.136 61.261 62.300 0.163 0.000 0.930 66 V CB 1.923 33.854 31.823 0.179 0.000 1.014 66 V HN 0.951 nan 8.190 nan 0.000 0.425 67 A N 2.882 125.830 122.820 0.213 0.000 2.388 67 A HA 0.449 4.871 4.320 0.171 0.000 0.257 67 A C 0.129 177.880 177.584 0.279 0.000 1.095 67 A CA -0.149 52.020 52.037 0.221 0.000 0.791 67 A CB -0.036 19.123 19.000 0.265 0.000 1.029 67 A HN 0.965 nan 8.150 nan 0.000 0.489 68 N N 1.292 120.074 118.700 0.137 0.000 2.425 68 N HA 0.603 5.446 4.740 0.171 0.000 0.268 68 N C -1.004 174.551 175.510 0.076 0.000 0.991 68 N CA -0.484 52.576 53.050 0.017 0.000 0.931 68 N CB 0.516 38.966 38.487 -0.062 0.000 1.130 68 N HN 0.552 nan 8.380 nan 0.000 0.493 69 F N 0.749 120.732 119.950 0.054 0.000 2.613 69 F HA 0.550 5.187 4.527 0.184 0.000 0.314 69 F C -1.280 174.441 175.800 -0.131 0.000 1.075 69 F CA -0.930 56.997 58.000 -0.122 0.000 0.945 69 F CB 1.397 40.331 39.000 -0.110 0.000 1.310 69 F HN 0.308 nan 8.300 nan 0.000 0.467 70 Q N 1.129 120.918 119.800 -0.018 0.000 2.331 70 Q HA 0.558 5.001 4.340 0.171 0.000 0.272 70 Q C -1.583 174.384 176.000 -0.055 0.000 1.062 70 Q CA -1.095 54.705 55.803 -0.005 0.000 0.806 70 Q CB 2.442 31.130 28.738 -0.083 0.000 1.312 70 Q HN 0.816 nan 8.270 nan 0.000 0.431 71 S N 1.976 117.766 115.700 0.150 0.000 2.707 71 S HA 0.287 4.860 4.470 0.171 0.000 0.303 71 S C -1.399 173.372 174.600 0.285 0.000 1.132 71 S CA -0.452 57.916 58.200 0.281 0.000 1.046 71 S CB 1.096 64.414 63.200 0.197 0.000 1.004 71 S HN 0.477 nan 8.310 nan 0.000 0.483 72 Q N 4.400 124.404 119.800 0.339 0.000 2.316 72 Q HA 0.623 5.066 4.340 0.171 0.000 0.264 72 Q C -1.421 174.872 176.000 0.488 0.000 0.987 72 Q CA -0.539 55.398 55.803 0.223 0.000 0.852 72 Q CB 1.178 29.986 28.738 0.117 0.000 1.287 72 Q HN 0.738 nan 8.270 nan 0.000 0.448 73 F N -0.582 119.519 119.950 0.252 0.000 2.713 73 F HA 0.736 5.390 4.527 0.211 0.000 0.311 73 F C -1.225 174.667 175.800 0.154 0.000 1.141 73 F CA -1.015 57.149 58.000 0.274 0.000 0.939 73 F CB 1.124 40.319 39.000 0.325 0.000 1.325 73 F HN 0.340 nan 8.300 nan 0.000 0.453 74 S N 1.249 117.172 115.700 0.372 0.000 2.541 74 S HA 0.911 5.484 4.470 0.171 0.000 0.280 74 S C -1.291 173.469 174.600 0.265 0.000 1.112 74 S CA -0.609 57.691 58.200 0.167 0.000 0.925 74 S CB 1.985 65.235 63.200 0.083 0.000 1.067 74 S HN 1.473 nan 8.310 nan 0.000 0.479 75 F N -0.776 119.217 119.950 0.071 0.000 2.711 75 F HA 0.912 5.552 4.527 0.188 0.000 0.313 75 F C -0.939 174.907 175.800 0.076 0.000 1.141 75 F CA -0.718 57.313 58.000 0.051 0.000 0.941 75 F CB 1.233 40.240 39.000 0.012 0.000 1.349 75 F HN 0.860 nan 8.300 nan 0.000 0.464 76 S N 1.247 117.120 115.700 0.289 0.000 2.546 76 S HA 0.847 5.420 4.470 0.171 0.000 0.274 76 S C -1.710 173.062 174.600 0.287 0.000 1.121 76 S CA -0.867 57.451 58.200 0.196 0.000 0.887 76 S CB 1.773 65.040 63.200 0.110 0.000 1.094 76 S HN 0.895 nan 8.310 nan 0.000 0.474 77 L N 1.530 122.897 121.223 0.240 0.000 2.362 77 L HA 0.719 5.162 4.340 0.171 0.000 0.271 77 L C -0.383 176.528 176.870 0.069 0.000 1.002 77 L CA -0.674 54.250 54.840 0.141 0.000 0.818 77 L CB 2.118 44.295 42.059 0.197 0.000 1.298 77 L HN 0.792 nan 8.230 nan 0.000 0.420 78 K N 1.472 121.883 120.400 0.018 0.000 2.501 78 K HA 0.696 5.119 4.320 0.171 0.000 0.252 78 K C -1.528 175.078 176.600 0.010 0.000 0.934 78 K CA -0.336 55.963 56.287 0.020 0.000 0.797 78 K CB 2.279 34.798 32.500 0.032 0.000 1.270 78 K HN 0.549 nan 8.250 nan 0.000 0.431 79 S N 3.303 119.007 115.700 0.006 0.000 2.548 79 S HA 0.365 4.938 4.470 0.171 0.000 0.278 79 S C -2.339 172.254 174.600 -0.012 0.000 1.150 79 S CA -1.022 57.178 58.200 -0.001 0.000 0.907 79 S CB 1.393 64.564 63.200 -0.050 0.000 1.108 79 S HN 0.619 nan 8.310 nan 0.000 0.459 80 P HA 0.131 nan 4.420 nan 0.000 0.229 80 P C 0.238 177.516 177.300 -0.038 0.000 1.160 80 P CA 0.232 63.331 63.100 -0.002 0.000 0.777 80 P CB 0.068 31.788 31.700 0.033 0.000 0.814 81 L N 0.575 121.740 121.223 -0.096 0.000 2.453 81 L HA 0.129 4.572 4.340 0.171 0.000 0.261 81 L C 2.036 178.861 176.870 -0.074 0.000 1.179 81 L CA -0.142 54.623 54.840 -0.125 0.000 0.813 81 L CB 0.481 42.382 42.059 -0.263 0.000 1.110 81 L HN -0.091 nan 8.230 nan 0.000 0.466 82 S N -0.444 115.225 115.700 -0.052 0.000 2.527 82 S HA -0.043 4.530 4.470 0.171 0.000 0.222 82 S C 0.645 175.244 174.600 -0.002 0.000 0.985 82 S CA 0.236 58.423 58.200 -0.021 0.000 0.921 82 S CB -0.325 62.868 63.200 -0.011 0.000 0.772 82 S HN 0.833 nan 8.310 nan 0.000 0.529 83 N N 1.131 119.824 118.700 -0.011 0.000 2.723 83 N HA 0.271 5.114 4.740 0.171 0.000 0.290 83 N C 0.055 175.585 175.510 0.032 0.000 1.882 83 N CA -0.271 52.812 53.050 0.054 0.000 0.851 83 N CB 0.173 38.724 38.487 0.107 0.000 1.234 83 N HN 0.221 nan 8.380 nan 0.000 0.491 84 G N 0.089 108.889 108.800 -0.001 0.000 2.414 84 G HA2 0.466 4.529 3.960 0.171 0.000 0.236 84 G HA3 0.466 4.529 3.960 0.171 0.000 0.236 84 G C -0.385 174.548 174.900 0.055 0.000 1.293 84 G CA 0.132 45.210 45.100 -0.036 0.000 0.869 84 G HN 0.709 nan 8.290 nan 0.000 0.556 85 A N 1.318 124.136 122.820 -0.003 0.000 2.566 85 A HA 0.710 5.132 4.320 0.171 0.000 0.292 85 A C 0.243 177.938 177.584 0.185 0.000 1.112 85 A CA -0.566 51.504 52.037 0.055 0.000 0.707 85 A CB 1.452 20.237 19.000 -0.358 0.000 1.302 85 A HN 0.518 nan 8.150 nan 0.000 0.409 86 D N -0.484 120.073 120.400 0.263 0.000 2.454 86 D HA 0.394 5.137 4.640 0.171 0.000 0.219 86 D C 0.695 177.187 176.300 0.320 0.000 1.081 86 D CA 1.527 55.670 54.000 0.239 0.000 0.867 86 D CB 1.267 42.160 40.800 0.156 0.000 1.054 86 D HN 1.172 nan 8.370 nan 0.000 0.500 87 G N 0.978 110.013 108.800 0.393 0.000 2.359 87 G HA2 0.148 4.211 3.960 0.171 0.000 0.314 87 G HA3 0.148 4.211 3.960 0.171 0.000 0.314 87 G C -1.893 173.073 174.900 0.111 0.000 1.364 87 G CA -0.770 44.531 45.100 0.334 0.000 0.978 87 G HN 0.090 nan 8.290 nan 0.000 0.615 88 I N -0.043 120.598 120.570 0.118 0.000 2.785 88 I HA 0.864 5.136 4.170 0.171 0.000 0.302 88 I C -0.225 175.926 176.117 0.057 0.000 1.069 88 I CA -0.977 60.298 61.300 -0.040 0.000 1.045 88 I CB 1.973 39.850 38.000 -0.204 0.000 1.236 88 I HN 1.584 nan 8.210 nan 0.000 0.429 89 A N 5.532 128.382 122.820 0.051 0.000 2.486 89 A HA 0.609 5.032 4.320 0.171 0.000 0.300 89 A C -1.701 175.951 177.584 0.112 0.000 1.048 89 A CA -0.425 51.688 52.037 0.127 0.000 0.696 89 A CB 1.243 20.254 19.000 0.019 0.000 1.278 89 A HN 0.631 nan 8.150 nan 0.000 0.405 90 F N 3.373 123.283 119.950 -0.068 0.000 2.404 90 F HA 0.761 5.392 4.527 0.173 0.000 0.345 90 F C -0.827 174.896 175.800 -0.129 0.000 1.110 90 F CA -1.447 56.239 58.000 -0.523 0.000 1.130 90 F CB 0.639 39.331 39.000 -0.512 0.000 1.129 90 F HN 0.590 nan 8.300 nan 0.000 0.500 91 F N 5.107 124.310 119.950 -1.245 0.000 2.643 91 F HA 0.815 5.261 4.527 -0.135 0.000 0.314 91 F C -1.995 173.263 175.800 -0.904 0.000 1.096 91 F CA -2.131 55.334 58.000 -0.893 0.000 0.953 91 F CB 1.075 39.773 39.000 -0.502 0.000 1.345 91 F HN 0.282 nan 8.300 nan 0.000 0.468 92 I N 2.060 122.314 120.570 -0.527 0.000 2.499 92 I HA 0.810 5.082 4.170 0.171 0.000 0.288 92 I C -0.498 175.510 176.117 -0.183 0.000 1.048 92 I CA -0.828 60.198 61.300 -0.457 0.000 1.062 92 I CB 1.528 39.332 38.000 -0.327 0.000 1.238 92 I HN 1.065 nan 8.210 nan 0.000 0.426 93 A N 6.797 129.514 122.820 -0.170 0.000 2.568 93 A HA 0.895 5.318 4.320 0.171 0.000 0.291 93 A C -2.998 174.568 177.584 -0.031 0.000 1.159 93 A CA -1.623 50.394 52.037 -0.035 0.000 0.679 93 A CB 1.438 20.486 19.000 0.079 0.000 1.285 93 A HN 0.380 nan 8.150 nan 0.000 0.428 94 P HA 0.214 nan 4.420 nan 0.000 0.269 94 P C -2.023 175.275 177.300 -0.002 0.000 1.209 94 P CA -0.709 62.401 63.100 0.017 0.000 0.776 94 P CB 0.265 31.977 31.700 0.020 0.000 0.876 95 P HA -0.208 nan 4.420 nan 0.000 0.217 95 P C 0.538 177.821 177.300 -0.029 0.000 1.148 95 P CA 1.592 64.683 63.100 -0.016 0.000 0.834 95 P CB -0.224 31.469 31.700 -0.011 0.000 0.783 96 D N -2.728 117.658 120.400 -0.023 0.000 2.325 96 D HA -0.006 4.736 4.640 0.171 0.000 0.225 96 D C 0.284 176.572 176.300 -0.020 0.000 1.096 96 D CA 0.055 54.039 54.000 -0.026 0.000 0.844 96 D CB -1.340 39.444 40.800 -0.027 0.000 0.925 96 D HN -0.020 nan 8.370 nan 0.000 0.513 97 T N 0.604 115.151 114.554 -0.012 0.000 2.934 97 T HA 0.297 4.750 4.350 0.171 0.000 0.306 97 T C 0.174 174.870 174.700 -0.006 0.000 1.042 97 T CA 0.324 62.422 62.100 -0.003 0.000 1.145 97 T CB 0.292 69.186 68.868 0.043 0.000 0.982 97 T HN 0.429 nan 8.240 nan 0.000 0.544 98 T N 2.370 116.907 114.554 -0.029 0.000 2.887 98 T HA 0.582 5.035 4.350 0.171 0.000 0.292 98 T C 0.055 174.716 174.700 -0.066 0.000 1.087 98 T CA -1.025 61.054 62.100 -0.034 0.000 1.009 98 T CB 0.752 69.601 68.868 -0.032 0.000 1.203 98 T HN 0.556 nan 8.240 nan 0.000 0.518 99 I N 2.612 123.142 120.570 -0.066 0.000 2.581 99 I HA 0.198 4.470 4.170 0.171 0.000 0.285 99 I C -2.029 174.039 176.117 -0.081 0.000 1.129 99 I CA -1.577 59.667 61.300 -0.093 0.000 1.397 99 I CB 0.173 38.129 38.000 -0.074 0.000 1.399 99 I HN 0.474 nan 8.210 nan 0.000 0.537 100 P HA 0.008 nan 4.420 nan 0.000 0.268 100 P C -0.253 177.018 177.300 -0.049 0.000 1.205 100 P CA -0.214 62.842 63.100 -0.072 0.000 0.771 100 P CB 0.630 32.277 31.700 -0.088 0.000 0.858 101 S N 2.290 117.971 115.700 -0.033 0.000 2.525 101 S HA 0.324 4.897 4.470 0.171 0.000 0.285 101 S C 1.325 175.916 174.600 -0.014 0.000 1.283 101 S CA 0.765 58.952 58.200 -0.021 0.000 1.072 101 S CB -1.226 61.965 63.200 -0.015 0.000 0.867 101 S HN 0.899 nan 8.310 nan 0.000 0.492 102 G N 3.344 112.138 108.800 -0.011 0.000 2.198 102 G HA2 -0.266 3.797 3.960 0.171 0.000 0.260 102 G HA3 -0.266 3.797 3.960 0.171 0.000 0.260 102 G C 0.481 175.383 174.900 0.004 0.000 1.025 102 G CA 0.575 45.675 45.100 0.001 0.000 0.769 102 G HN 1.551 nan 8.290 nan 0.000 0.507 103 S N -0.695 114.997 115.700 -0.012 0.000 2.679 103 S HA 0.557 5.130 4.470 0.171 0.000 0.233 103 S C 1.368 175.963 174.600 -0.010 0.000 0.951 103 S CA 0.564 58.756 58.200 -0.014 0.000 0.973 103 S CB 0.706 63.873 63.200 -0.055 0.000 0.778 103 S HN 1.410 nan 8.310 nan 0.000 0.477 104 G N 0.504 109.305 108.800 0.002 0.000 2.588 104 G HA2 0.517 4.580 3.960 0.171 0.000 0.278 104 G HA3 0.517 4.580 3.960 0.171 0.000 0.278 104 G C 0.884 175.808 174.900 0.041 0.000 1.307 104 G CA -0.129 44.974 45.100 0.006 0.000 1.016 104 G HN 1.093 nan 8.290 nan 0.000 0.503 105 G N -0.442 108.380 108.800 0.036 0.000 2.622 105 G HA2 -0.034 4.029 3.960 0.171 0.000 0.307 105 G HA3 -0.034 4.029 3.960 0.171 0.000 0.307 105 G C 1.556 176.536 174.900 0.134 0.000 1.226 105 G CA 1.060 46.200 45.100 0.066 0.000 0.997 105 G HN 1.838 nan 8.290 nan 0.000 0.551 106 G N -0.183 108.761 108.800 0.240 0.000 2.535 106 G HA2 0.199 4.262 3.960 0.171 0.000 0.218 106 G HA3 0.199 4.262 3.960 0.171 0.000 0.218 106 G C 1.611 176.713 174.900 0.338 0.000 1.122 106 G CA 1.142 46.478 45.100 0.393 0.000 0.769 106 G HN 0.690 nan 8.290 nan 0.000 0.549 107 L N -0.231 121.103 121.223 0.185 0.000 2.591 107 L HA 0.293 4.736 4.340 0.171 0.000 0.228 107 L C 1.123 178.037 176.870 0.073 0.000 1.133 107 L CA -0.133 54.759 54.840 0.087 0.000 0.880 107 L CB -0.165 41.927 42.059 0.055 0.000 1.033 107 L HN 0.136 nan 8.230 nan 0.000 0.450 108 L N 0.417 121.670 121.223 0.049 0.000 4.137 108 L HA -0.320 4.122 4.340 0.171 0.000 0.421 108 L C 1.213 178.001 176.870 -0.137 0.000 1.162 108 L CA 0.436 55.256 54.840 -0.034 0.000 0.978 108 L CB -2.423 39.626 42.059 -0.017 0.000 1.957 108 L HN 0.571 nan 8.230 nan 0.000 0.978 109 G N -1.094 107.632 108.800 -0.123 0.000 2.155 109 G HA2 -0.330 3.732 3.960 0.171 0.000 0.257 109 G HA3 -0.330 3.732 3.960 0.171 0.000 0.257 109 G C 0.630 175.340 174.900 -0.318 0.000 0.983 109 G CA 0.557 45.544 45.100 -0.188 0.000 0.676 109 G HN 0.433 nan 8.290 nan 0.000 0.528 110 L N -2.211 118.802 121.223 -0.349 0.000 2.500 110 L HA 0.483 4.926 4.340 0.171 0.000 0.219 110 L C 0.798 177.209 176.870 -0.765 0.000 1.057 110 L CA 0.247 54.695 54.840 -0.653 0.000 0.854 110 L CB 0.168 41.757 42.059 -0.783 0.000 1.078 110 L HN 0.154 nan 8.230 nan 0.000 0.480 111 F N -0.398 119.433 119.950 -0.198 0.000 2.593 111 F HA 0.670 5.313 4.527 0.194 0.000 0.320 111 F C 0.336 176.057 175.800 -0.132 0.000 1.060 111 F CA -1.114 56.785 58.000 -0.167 0.000 0.940 111 F CB 1.203 40.082 39.000 -0.201 0.000 1.268 111 F HN -0.302 nan 8.300 nan 0.000 0.475 112 A N 1.911 124.790 122.820 0.098 0.000 2.310 112 A HA 0.578 5.000 4.320 0.171 0.000 0.299 112 A C -2.064 175.535 177.584 0.025 0.000 1.147 112 A CA -1.533 50.524 52.037 0.033 0.000 0.818 112 A CB 0.615 19.623 19.000 0.014 0.000 1.096 112 A HN 0.586 nan 8.150 nan 0.000 0.495 113 P HA -0.160 nan 4.420 nan 0.000 0.216 113 P C 1.645 178.941 177.300 -0.007 0.000 1.153 113 P CA 2.102 65.203 63.100 0.003 0.000 0.858 113 P CB 0.192 31.906 31.700 0.023 0.000 0.789 114 G N -1.407 107.394 108.800 0.001 0.000 2.443 114 G HA2 -0.172 3.891 3.960 0.171 0.000 0.219 114 G HA3 -0.172 3.891 3.960 0.171 0.000 0.219 114 G C 1.053 175.946 174.900 -0.011 0.000 1.131 114 G CA 1.583 46.681 45.100 -0.002 0.000 0.775 114 G HN 0.421 nan 8.290 nan 0.000 0.547 115 T N -3.566 110.981 114.554 -0.011 0.000 3.170 115 T HA 0.593 5.045 4.350 0.171 0.000 0.288 115 T C 2.006 176.677 174.700 -0.047 0.000 0.992 115 T CA 0.865 62.955 62.100 -0.015 0.000 0.909 115 T CB 0.739 69.616 68.868 0.015 0.000 1.133 115 T HN 0.220 nan 8.240 nan 0.000 0.530 116 A N 2.106 124.860 122.820 -0.110 0.000 1.986 116 A HA -0.140 4.283 4.320 0.171 0.000 0.220 116 A C 2.061 179.339 177.584 -0.511 0.000 1.171 116 A CA 1.389 53.232 52.037 -0.323 0.000 0.640 116 A CB -0.489 18.267 19.000 -0.406 0.000 0.811 116 A HN 0.643 nan 8.150 nan 0.000 0.451 117 Q N -1.075 118.540 119.800 -0.308 0.000 2.155 117 Q HA 0.119 4.561 4.340 0.171 0.000 0.220 117 Q C -0.298 175.613 176.000 -0.149 0.000 0.819 117 Q CA -0.347 55.294 55.803 -0.270 0.000 1.032 117 Q CB 0.312 28.930 28.738 -0.200 0.000 1.151 117 Q HN 0.513 nan 8.270 nan 0.000 0.487 118 N N 1.459 120.096 118.700 -0.106 0.000 2.589 118 N HA 0.010 4.853 4.740 0.171 0.000 0.232 118 N C 0.793 176.287 175.510 -0.026 0.000 1.015 118 N CA 0.194 53.215 53.050 -0.048 0.000 0.931 118 N CB 1.245 39.717 38.487 -0.025 0.000 1.150 118 N HN 0.128 nan 8.380 nan 0.000 0.512 119 T N -0.371 114.168 114.554 -0.025 0.000 2.996 119 T HA -0.075 4.378 4.350 0.171 0.000 0.271 119 T C 1.328 176.041 174.700 0.022 0.000 1.126 119 T CA 0.933 63.034 62.100 0.002 0.000 1.103 119 T CB 0.015 68.883 68.868 0.000 0.000 0.870 119 T HN 0.271 nan 8.240 nan 0.000 0.528 120 S N 0.825 116.535 115.700 0.016 0.000 2.524 120 S HA 0.481 5.054 4.470 0.171 0.000 0.216 120 S C 2.041 176.657 174.600 0.026 0.000 0.987 120 S CA 0.228 58.440 58.200 0.021 0.000 0.909 120 S CB -0.012 63.197 63.200 0.015 0.000 0.781 120 S HN 0.747 nan 8.310 nan 0.000 0.521 121 A N 1.529 124.365 122.820 0.028 0.000 2.387 121 A HA 0.328 4.751 4.320 0.171 0.000 0.234 121 A C 0.369 177.979 177.584 0.044 0.000 1.253 121 A CA -0.249 51.806 52.037 0.030 0.000 0.894 121 A CB 0.164 19.179 19.000 0.024 0.000 0.963 121 A HN 0.299 nan 8.150 nan 0.000 0.508 122 N N -0.256 118.481 118.700 0.061 0.000 2.321 122 N HA 0.421 5.263 4.740 0.171 0.000 0.290 122 N C -1.258 174.283 175.510 0.052 0.000 1.212 122 N CA -0.366 52.725 53.050 0.068 0.000 0.767 122 N CB 1.302 39.893 38.487 0.173 0.000 1.494 122 N HN 0.206 nan 8.380 nan 0.000 0.479 123 Q N 1.078 120.891 119.800 0.022 0.000 2.891 123 Q HA 0.488 4.930 4.340 0.171 0.000 0.242 123 Q C -1.633 174.366 176.000 -0.002 0.000 0.959 123 Q CA -0.368 55.450 55.803 0.026 0.000 0.707 123 Q CB 1.986 30.744 28.738 0.034 0.000 1.283 123 Q HN 0.335 nan 8.270 nan 0.000 0.480 124 V N 2.925 122.843 119.914 0.006 0.000 3.023 124 V HA 0.553 4.776 4.120 0.171 0.000 0.294 124 V C -1.914 174.190 176.094 0.016 0.000 1.324 124 V CA -0.478 61.808 62.300 -0.023 0.000 0.979 124 V CB 2.153 33.882 31.823 -0.157 0.000 1.093 124 V HN 0.599 nan 8.190 nan 0.000 0.434 125 I N 5.610 126.181 120.570 0.002 0.000 2.465 125 I HA 0.896 5.168 4.170 0.171 0.000 0.291 125 I C 0.016 176.131 176.117 -0.003 0.000 1.014 125 I CA -0.472 60.842 61.300 0.022 0.000 1.093 125 I CB 1.886 39.903 38.000 0.028 0.000 1.267 125 I HN 0.897 nan 8.210 nan 0.000 0.431 126 A N 5.487 128.327 122.820 0.034 0.000 2.572 126 A HA 0.808 5.231 4.320 0.171 0.000 0.295 126 A C -1.455 176.179 177.584 0.083 0.000 1.072 126 A CA -0.510 51.544 52.037 0.029 0.000 0.691 126 A CB 2.005 21.007 19.000 0.003 0.000 1.291 126 A HN 0.350 nan 8.150 nan 0.000 0.404 127 V N 2.500 122.505 119.914 0.152 0.000 2.334 127 V HA 0.415 4.637 4.120 0.171 0.000 0.281 127 V C -0.095 176.029 176.094 0.050 0.000 1.016 127 V CA -0.330 62.047 62.300 0.129 0.000 0.832 127 V CB 0.980 32.995 31.823 0.320 0.000 0.999 127 V HN 0.998 nan 8.190 nan 0.000 0.439 128 E N 4.111 124.232 120.200 -0.133 0.000 2.222 128 E HA 0.682 5.135 4.350 0.171 0.000 0.272 128 E C -1.580 174.705 176.600 -0.525 0.000 0.982 128 E CA -0.752 55.567 56.400 -0.135 0.000 0.842 128 E CB 1.789 31.473 29.700 -0.028 0.000 1.144 128 E HN 0.396 nan 8.360 nan 0.000 0.397 129 F N 1.493 121.364 119.950 -0.133 0.000 2.443 129 F HA 0.231 4.856 4.527 0.162 0.000 0.369 129 F C -0.396 175.399 175.800 -0.009 0.000 1.090 129 F CA -0.942 56.877 58.000 -0.301 0.000 1.129 129 F CB 1.265 40.016 39.000 -0.416 0.000 1.367 129 F HN 0.436 nan 8.300 nan 0.000 0.465 130 D N 1.654 122.068 120.400 0.024 0.000 2.317 130 D HA 0.167 4.909 4.640 0.171 0.000 0.234 130 D C 0.996 177.458 176.300 0.269 0.000 1.112 130 D CA 0.056 54.102 54.000 0.077 0.000 0.840 130 D CB 1.574 42.229 40.800 -0.242 0.000 1.078 130 D HN 0.573 nan 8.370 nan 0.000 0.486 131 T N 0.794 115.600 114.554 0.421 0.000 3.022 131 T HA 0.171 4.624 4.350 0.171 0.000 0.250 131 T C 0.455 175.471 174.700 0.527 0.000 1.060 131 T CA -0.299 62.075 62.100 0.457 0.000 1.013 131 T CB -0.026 69.076 68.868 0.390 0.000 0.982 131 T HN 0.190 nan 8.240 nan 0.000 0.508 132 F N 3.355 123.480 119.950 0.291 0.000 2.449 132 F HA 0.519 5.149 4.527 0.171 0.000 0.342 132 F C -0.822 175.084 175.800 0.177 0.000 1.127 132 F CA -2.326 55.749 58.000 0.124 0.000 0.975 132 F CB 1.471 40.506 39.000 0.059 0.000 1.146 132 F HN 0.216 nan 8.300 nan 0.000 0.444 133 Y N 3.434 123.469 120.300 -0.441 0.000 2.721 133 Y HA 0.669 5.320 4.550 0.169 0.000 0.251 133 Y C 0.147 175.735 175.900 -0.520 0.000 1.136 133 Y CA -1.288 56.600 58.100 -0.352 0.000 1.142 133 Y CB -0.993 37.382 38.460 -0.142 0.000 1.212 133 Y HN 0.568 nan 8.280 nan 0.000 0.565 134 A N 1.830 124.016 122.820 -1.056 0.000 2.553 134 A HA 0.025 4.448 4.320 0.171 0.000 0.258 134 A C 1.142 178.482 177.584 -0.406 0.000 1.069 134 A CA -0.040 51.571 52.037 -0.710 0.000 0.767 134 A CB 0.353 18.944 19.000 -0.682 0.000 0.997 134 A HN 0.554 nan 8.150 nan 0.000 0.512 135 Q N 1.584 121.214 119.800 -0.282 0.000 2.515 135 Q HA -0.154 4.289 4.340 0.171 0.000 0.215 135 Q C 0.921 176.802 176.000 -0.199 0.000 0.983 135 Q CA 1.590 57.260 55.803 -0.223 0.000 0.905 135 Q CB 0.003 28.652 28.738 -0.147 0.000 0.961 135 Q HN 1.004 nan 8.270 nan 0.000 0.503 136 D N -1.631 118.659 120.400 -0.182 0.000 2.355 136 D HA -0.029 4.714 4.640 0.171 0.000 0.206 136 D C 1.452 177.677 176.300 -0.125 0.000 1.010 136 D CA 0.925 54.849 54.000 -0.125 0.000 0.875 136 D CB 0.180 40.931 40.800 -0.083 0.000 0.966 136 D HN 0.160 nan 8.370 nan 0.000 0.512 137 S N 0.040 115.640 115.700 -0.167 0.000 2.691 137 S HA 0.085 4.658 4.470 0.171 0.000 0.241 137 S C 0.972 175.340 174.600 -0.386 0.000 1.077 137 S CA -0.406 57.711 58.200 -0.137 0.000 0.900 137 S CB -0.528 62.680 63.200 0.014 0.000 0.805 137 S HN 0.065 nan 8.310 nan 0.000 0.529 138 N N 3.046 121.405 118.700 -0.569 0.000 3.322 138 N HA 0.151 4.994 4.740 0.171 0.000 0.290 138 N C 0.549 175.346 175.510 -1.189 0.000 1.297 138 N CA 0.464 52.756 53.050 -1.263 0.000 1.167 138 N CB 0.714 38.769 38.487 -0.720 0.000 1.434 138 N HN 0.636 nan 8.380 nan 0.000 0.526 139 T N -2.234 111.775 114.554 -0.907 0.000 2.946 139 T HA -0.149 4.303 4.350 0.171 0.000 0.271 139 T C 1.457 175.971 174.700 -0.310 0.000 1.104 139 T CA 0.679 62.520 62.100 -0.432 0.000 1.114 139 T CB -0.393 68.369 68.868 -0.177 0.000 0.867 139 T HN 0.670 nan 8.240 nan 0.000 0.513 140 W N 1.084 122.354 121.300 -0.049 0.000 3.003 140 W HA 0.459 5.223 4.660 0.173 0.000 0.257 140 W C -0.460 176.004 176.519 -0.092 0.000 1.308 140 W CA -0.923 56.380 57.345 -0.071 0.000 1.529 140 W CB -0.246 29.168 29.460 -0.077 0.000 1.115 140 W HN -0.081 nan 8.180 nan 0.000 0.659 141 D N 3.104 123.296 120.400 -0.346 0.000 2.283 141 D HA 0.178 4.920 4.640 0.171 0.000 0.248 141 D C -1.838 174.274 176.300 -0.313 0.000 1.072 141 D CA -1.708 52.167 54.000 -0.208 0.000 0.929 141 D CB 0.877 41.610 40.800 -0.112 0.000 1.182 141 D HN -0.116 nan 8.370 nan 0.000 0.433 142 P HA 0.078 nan 4.420 nan 0.000 0.274 142 P C -0.244 176.633 177.300 -0.705 0.000 1.246 142 P CA -0.464 62.233 63.100 -0.671 0.000 0.795 142 P CB 0.706 31.809 31.700 -0.996 0.000 1.006 143 N N 1.083 119.401 118.700 -0.637 0.000 3.303 143 N HA 0.165 5.007 4.740 0.171 0.000 0.304 143 N C -1.243 173.999 175.510 -0.448 0.000 1.302 143 N CA -0.213 52.649 53.050 -0.312 0.000 1.213 143 N CB -1.231 37.214 38.487 -0.070 0.000 1.481 143 N HN 0.312 nan 8.380 nan 0.000 0.546 144 Y N -2.476 117.380 120.300 -0.741 0.000 2.786 144 Y HA 0.367 5.019 4.550 0.170 0.000 0.365 144 Y C -3.209 172.275 175.900 -0.695 0.000 1.171 144 Y CA -2.264 55.221 58.100 -1.024 0.000 1.214 144 Y CB -0.177 38.071 38.460 -0.354 0.000 1.411 144 Y HN -0.044 nan 8.280 nan 0.000 0.485 145 P HA 0.160 nan 4.420 nan 0.000 0.266 145 P C -0.802 176.796 177.300 0.497 0.000 1.195 145 P CA 1.036 64.250 63.100 0.190 0.000 0.768 145 P CB 0.746 32.524 31.700 0.130 0.000 0.838 146 H N 0.577 119.919 119.070 0.453 0.000 2.981 146 H HA 0.497 5.157 4.556 0.173 0.000 0.327 146 H C -1.185 174.243 175.328 0.165 0.000 1.342 146 H CA -1.075 55.200 56.048 0.379 0.000 1.123 146 H CB 0.552 30.482 29.762 0.280 0.000 1.851 146 H HN 0.217 nan 8.280 nan 0.000 0.531 147 I N 0.955 121.544 120.570 0.033 0.000 2.377 147 I HA 0.539 4.812 4.170 0.171 0.000 0.293 147 I C 0.429 176.487 176.117 -0.098 0.000 0.987 147 I CA -0.391 60.690 61.300 -0.365 0.000 1.185 147 I CB 1.819 39.530 38.000 -0.482 0.000 1.341 147 I HN 0.767 nan 8.210 nan 0.000 0.455 148 G N 6.398 115.106 108.800 -0.154 0.000 2.563 148 G HA2 0.729 4.792 3.960 0.171 0.000 0.302 148 G HA3 0.729 4.792 3.960 0.171 0.000 0.302 148 G C -1.131 173.727 174.900 -0.069 0.000 1.301 148 G CA -0.512 44.580 45.100 -0.014 0.000 0.965 148 G HN 0.449 nan 8.290 nan 0.000 0.480 149 I N 1.669 122.203 120.570 -0.059 0.000 2.339 149 I HA 0.260 4.533 4.170 0.171 0.000 0.290 149 I C -1.011 175.051 176.117 -0.092 0.000 0.994 149 I CA -0.738 60.525 61.300 -0.060 0.000 1.191 149 I CB 1.799 39.750 38.000 -0.081 0.000 1.343 149 I HN 0.228 nan 8.210 nan 0.000 0.458 150 D N 6.442 126.825 120.400 -0.027 0.000 2.217 150 D HA 0.421 5.164 4.640 0.171 0.000 0.243 150 D C -0.583 175.731 176.300 0.024 0.000 1.054 150 D CA -0.192 53.803 54.000 -0.009 0.000 0.838 150 D CB 2.703 43.547 40.800 0.074 0.000 1.162 150 D HN 0.035 nan 8.370 nan 0.000 0.472 151 V N 3.876 123.792 119.914 0.004 0.000 2.385 151 V HA 0.202 4.425 4.120 0.171 0.000 0.277 151 V C 0.142 176.276 176.094 0.066 0.000 1.012 151 V CA -0.839 61.489 62.300 0.047 0.000 0.832 151 V CB 0.670 32.524 31.823 0.052 0.000 1.028 151 V HN 0.558 nan 8.190 nan 0.000 0.436 152 N N 1.540 120.326 118.700 0.142 0.000 2.778 152 N HA -0.180 4.663 4.740 0.171 0.000 0.249 152 N C 0.086 175.680 175.510 0.141 0.000 1.069 152 N CA 1.643 54.806 53.050 0.188 0.000 0.831 152 N CB -0.661 37.882 38.487 0.093 0.000 1.142 152 N HN 0.785 nan 8.380 nan 0.000 0.573 153 S N -0.980 114.693 115.700 -0.044 0.000 2.537 153 S HA 0.508 5.081 4.470 0.171 0.000 0.271 153 S C 0.463 174.535 174.600 -0.880 0.000 1.148 153 S CA -0.695 57.172 58.200 -0.555 0.000 0.868 153 S CB 1.228 64.240 63.200 -0.314 0.000 1.115 153 S HN 0.027 nan 8.310 nan 0.000 0.461 154 I N 2.956 122.712 120.570 -1.356 0.000 2.830 154 I HA 0.225 4.498 4.170 0.171 0.000 0.263 154 I C 1.211 176.940 176.117 -0.646 0.000 1.230 154 I CA 0.854 61.512 61.300 -1.069 0.000 1.480 154 I CB -0.226 36.975 38.000 -1.331 0.000 1.095 154 I HN 0.635 nan 8.210 nan 0.000 0.455 155 R N 1.107 121.313 120.500 -0.491 0.000 2.248 155 R HA 0.220 4.663 4.340 0.171 0.000 0.337 155 R C -0.141 176.079 176.300 -0.132 0.000 1.106 155 R CA -0.125 55.868 56.100 -0.178 0.000 0.959 155 R CB 0.158 30.401 30.300 -0.094 0.000 1.075 155 R HN 0.206 nan 8.270 nan 0.000 0.480 156 S N 2.492 118.152 115.700 -0.066 0.000 2.561 156 S HA -0.087 4.485 4.470 0.171 0.000 0.294 156 S C 1.772 176.303 174.600 -0.116 0.000 1.294 156 S CA -0.100 58.055 58.200 -0.075 0.000 1.055 156 S CB 1.136 64.329 63.200 -0.011 0.000 0.819 156 S HN 0.619 nan 8.310 nan 0.000 0.503 157 V N -0.066 119.725 119.914 -0.205 0.000 2.913 157 V HA 0.089 4.312 4.120 0.171 0.000 0.260 157 V C 0.469 176.431 176.094 -0.220 0.000 1.098 157 V CA 1.319 63.454 62.300 -0.276 0.000 1.121 157 V CB -1.452 30.000 31.823 -0.618 0.000 0.714 157 V HN 0.954 nan 8.190 nan 0.000 0.487 158 K N -0.260 120.035 120.400 -0.175 0.000 2.639 158 K HA 0.601 5.024 4.320 0.171 0.000 0.279 158 K C -0.850 175.736 176.600 -0.023 0.000 0.976 158 K CA -0.078 56.165 56.287 -0.072 0.000 0.861 158 K CB 1.460 33.937 32.500 -0.038 0.000 1.436 158 K HN 0.287 nan 8.250 nan 0.000 0.400 159 T N -1.749 112.821 114.554 0.026 0.000 2.865 159 T HA 0.785 5.237 4.350 0.171 0.000 0.294 159 T C -0.559 174.221 174.700 0.134 0.000 1.119 159 T CA -0.427 61.725 62.100 0.086 0.000 1.007 159 T CB 1.579 70.481 68.868 0.057 0.000 1.225 159 T HN 1.149 nan 8.240 nan 0.000 0.515 160 V N -2.159 117.870 119.914 0.193 0.000 2.971 160 V HA 0.842 5.065 4.120 0.171 0.000 0.309 160 V C -0.077 176.188 176.094 0.285 0.000 1.130 160 V CA -1.225 61.196 62.300 0.203 0.000 0.964 160 V CB 1.328 33.253 31.823 0.170 0.000 1.029 160 V HN 1.123 nan 8.190 nan 0.000 0.427 161 K N 2.391 122.903 120.400 0.186 0.000 2.448 161 K HA 0.312 4.735 4.320 0.171 0.000 0.278 161 K C -1.043 175.754 176.600 0.328 0.000 1.009 161 K CA 0.174 56.522 56.287 0.102 0.000 0.995 161 K CB 0.304 32.670 32.500 -0.223 0.000 0.917 161 K HN 1.170 nan 8.250 nan 0.000 0.481 162 W N 2.564 123.907 121.300 0.072 0.000 3.033 162 W HA 0.471 5.236 4.660 0.175 0.000 0.336 162 W C -1.610 174.927 176.519 0.030 0.000 1.173 162 W CA -1.139 56.151 57.345 -0.091 0.000 1.185 162 W CB 1.460 30.806 29.460 -0.190 0.000 1.425 162 W HN 0.773 nan 8.180 nan 0.000 0.536 163 D N 3.383 123.476 120.400 -0.513 0.000 2.256 163 D HA 0.303 5.046 4.640 0.171 0.000 0.240 163 D C -0.579 175.150 176.300 -0.952 0.000 1.062 163 D CA -0.682 53.038 54.000 -0.468 0.000 0.832 163 D CB 1.398 42.161 40.800 -0.062 0.000 1.135 163 D HN 0.230 nan 8.370 nan 0.000 0.484 164 R N 2.576 122.620 120.500 -0.759 0.000 2.308 164 R HA 0.392 4.834 4.340 0.171 0.000 0.305 164 R C -0.594 175.520 176.300 -0.310 0.000 1.053 164 R CA -0.460 55.259 56.100 -0.635 0.000 0.957 164 R CB 0.504 30.594 30.300 -0.349 0.000 1.022 164 R HN 0.454 nan 8.270 nan 0.000 0.461 165 R N 3.407 123.779 120.500 -0.215 0.000 2.422 165 R HA 0.106 4.549 4.340 0.171 0.000 0.307 165 R C -1.257 174.990 176.300 -0.087 0.000 1.004 165 R CA -0.818 55.147 56.100 -0.225 0.000 0.882 165 R CB 1.466 31.464 30.300 -0.503 0.000 1.164 165 R HN 0.682 nan 8.270 nan 0.000 0.489 166 D N 1.052 121.415 120.400 -0.062 0.000 2.487 166 D HA 0.087 4.829 4.640 0.171 0.000 0.243 166 D C 1.245 177.541 176.300 -0.006 0.000 1.154 166 D CA 2.053 56.044 54.000 -0.016 0.000 0.876 166 D CB 0.590 41.378 40.800 -0.020 0.000 1.161 166 D HN 0.743 nan 8.370 nan 0.000 0.478 167 G N 2.730 111.545 108.800 0.026 0.000 2.175 167 G HA2 -0.324 3.739 3.960 0.171 0.000 0.265 167 G HA3 -0.324 3.739 3.960 0.171 0.000 0.265 167 G C 0.174 175.094 174.900 0.034 0.000 0.979 167 G CA 0.269 45.388 45.100 0.032 0.000 0.663 167 G HN 0.583 nan 8.290 nan 0.000 0.533 168 Q N 0.276 120.100 119.800 0.040 0.000 2.282 168 Q HA 0.569 5.011 4.340 0.171 0.000 0.260 168 Q C -0.216 175.863 176.000 0.131 0.000 0.964 168 Q CA -0.440 55.401 55.803 0.062 0.000 0.880 168 Q CB 1.643 30.369 28.738 -0.019 0.000 1.286 168 Q HN 0.219 nan 8.270 nan 0.000 0.445 169 S N 1.934 117.693 115.700 0.098 0.000 2.548 169 S HA 0.248 4.821 4.470 0.171 0.000 0.277 169 S C -0.608 173.977 174.600 -0.025 0.000 1.315 169 S CA -0.448 57.758 58.200 0.011 0.000 1.050 169 S CB 0.327 63.535 63.200 0.013 0.000 0.918 169 S HN 0.354 nan 8.310 nan 0.000 0.497 170 L N 4.639 125.647 121.223 -0.359 0.000 2.313 170 L HA 0.453 4.896 4.340 0.171 0.000 0.283 170 L C -0.455 176.135 176.870 -0.467 0.000 1.013 170 L CA -0.197 54.311 54.840 -0.553 0.000 0.816 170 L CB 0.980 42.494 42.059 -0.908 0.000 1.236 170 L HN 0.493 nan 8.230 nan 0.000 0.419 171 N N 3.926 122.451 118.700 -0.291 0.000 2.438 171 N HA 0.492 5.335 4.740 0.171 0.000 0.282 171 N C -1.313 174.031 175.510 -0.276 0.000 1.037 171 N CA -0.238 52.679 53.050 -0.222 0.000 0.942 171 N CB 2.151 40.573 38.487 -0.108 0.000 1.136 171 N HN 0.347 nan 8.380 nan 0.000 0.481 172 V N 2.857 122.514 119.914 -0.427 0.000 2.656 172 V HA 0.452 4.675 4.120 0.171 0.000 0.307 172 V C -0.539 175.292 176.094 -0.439 0.000 1.051 172 V CA -0.865 61.137 62.300 -0.496 0.000 0.893 172 V CB 2.134 33.426 31.823 -0.885 0.000 0.999 172 V HN 0.423 nan 8.190 nan 0.000 0.426 173 L N 5.534 126.639 121.223 -0.196 0.000 2.372 173 L HA 0.751 5.193 4.340 0.171 0.000 0.274 173 L C -0.847 176.026 176.870 0.005 0.000 0.988 173 L CA -0.095 54.694 54.840 -0.084 0.000 0.833 173 L CB 1.782 43.818 42.059 -0.039 0.000 1.236 173 L HN 0.450 nan 8.230 nan 0.000 0.410 174 V N 3.906 123.864 119.914 0.073 0.000 2.417 174 V HA 0.762 4.984 4.120 0.171 0.000 0.291 174 V C 0.068 176.268 176.094 0.178 0.000 1.024 174 V CA -0.142 62.267 62.300 0.182 0.000 0.861 174 V CB 1.765 33.775 31.823 0.312 0.000 0.985 174 V HN 0.892 nan 8.190 nan 0.000 0.436 175 T N 1.756 116.373 114.554 0.104 0.000 2.906 175 T HA 0.776 5.229 4.350 0.171 0.000 0.295 175 T C -1.218 173.412 174.700 -0.116 0.000 1.061 175 T CA -0.620 61.460 62.100 -0.033 0.000 1.000 175 T CB 2.113 70.944 68.868 -0.061 0.000 1.103 175 T HN 0.374 nan 8.240 nan 0.000 0.486 176 F N 2.755 122.343 119.950 -0.604 0.000 2.536 176 F HA 0.579 5.211 4.527 0.176 0.000 0.322 176 F C -0.850 174.707 175.800 -0.404 0.000 1.144 176 F CA -1.144 56.499 58.000 -0.595 0.000 0.924 176 F CB 1.756 40.108 39.000 -1.080 0.000 1.181 176 F HN 0.725 nan 8.300 nan 0.000 0.438 177 N N 8.269 126.400 118.700 -0.949 0.000 2.469 177 N HA 0.327 5.170 4.740 0.171 0.000 0.253 177 N C -2.075 172.833 175.510 -1.004 0.000 0.970 177 N CA -2.332 50.284 53.050 -0.723 0.000 0.940 177 N CB 2.182 40.419 38.487 -0.418 0.000 1.128 177 N HN 0.351 nan 8.380 nan 0.000 0.503 178 P HA -0.069 nan 4.420 nan 0.000 0.220 178 P C 0.886 178.020 177.300 -0.277 0.000 1.148 178 P CA 0.855 63.686 63.100 -0.448 0.000 0.803 178 P CB 0.560 32.183 31.700 -0.128 0.000 0.782 179 S N 0.049 115.599 115.700 -0.250 0.000 2.368 179 S HA -0.080 4.492 4.470 0.171 0.000 0.224 179 S C 1.994 176.494 174.600 -0.165 0.000 1.029 179 S CA 2.137 60.237 58.200 -0.166 0.000 0.988 179 S CB -1.068 62.048 63.200 -0.139 0.000 0.838 179 S HN 0.449 nan 8.310 nan 0.000 0.462 180 T N -1.552 112.873 114.554 -0.215 0.000 3.044 180 T HA 0.283 4.736 4.350 0.171 0.000 0.250 180 T C 0.622 175.209 174.700 -0.189 0.000 1.081 180 T CA -0.159 61.836 62.100 -0.175 0.000 1.040 180 T CB -0.133 68.639 68.868 -0.161 0.000 0.962 180 T HN 0.298 nan 8.240 nan 0.000 0.506 181 R N 0.467 120.788 120.500 -0.298 0.000 3.875 181 R HA -0.114 4.329 4.340 0.171 0.000 0.321 181 R C -1.224 175.027 176.300 -0.082 0.000 1.196 181 R CA 0.480 56.456 56.100 -0.206 0.000 0.868 181 R CB -2.392 27.896 30.300 -0.020 0.000 1.333 181 R HN 0.432 nan 8.270 nan 0.000 0.522 182 N N 0.883 119.455 118.700 -0.214 0.000 2.434 182 N HA 0.280 5.123 4.740 0.171 0.000 0.272 182 N C -0.742 174.797 175.510 0.049 0.000 1.040 182 N CA -0.417 52.596 53.050 -0.062 0.000 0.956 182 N CB 1.070 39.503 38.487 -0.090 0.000 1.108 182 N HN 0.082 nan 8.380 nan 0.000 0.481 183 L N 2.874 124.233 121.223 0.226 0.000 2.262 183 L HA 0.429 4.872 4.340 0.171 0.000 0.288 183 L C -0.919 176.062 176.870 0.185 0.000 1.035 183 L CA -0.315 54.704 54.840 0.298 0.000 0.820 183 L CB 0.344 42.617 42.059 0.358 0.000 1.204 183 L HN 0.451 nan 8.230 nan 0.000 0.424 184 D N 4.326 124.800 120.400 0.124 0.000 2.185 184 D HA 0.495 5.238 4.640 0.171 0.000 0.247 184 D C -0.870 175.498 176.300 0.114 0.000 1.027 184 D CA -0.135 53.922 54.000 0.095 0.000 0.861 184 D CB 2.621 43.445 40.800 0.040 0.000 1.202 184 D HN 0.247 nan 8.370 nan 0.000 0.453 185 V N 1.888 121.867 119.914 0.108 0.000 2.531 185 V HA 0.396 4.619 4.120 0.171 0.000 0.301 185 V C -0.202 175.945 176.094 0.088 0.000 1.034 185 V CA -0.755 61.611 62.300 0.111 0.000 0.865 185 V CB 2.146 34.038 31.823 0.115 0.000 0.995 185 V HN 0.286 nan 8.190 nan 0.000 0.424 186 V N 3.675 123.631 119.914 0.070 0.000 2.525 186 V HA 0.887 5.110 4.120 0.171 0.000 0.299 186 V C 0.028 176.153 176.094 0.052 0.000 1.034 186 V CA -0.426 61.912 62.300 0.062 0.000 0.863 186 V CB 1.755 33.596 31.823 0.031 0.000 0.999 186 V HN 1.019 nan 8.190 nan 0.000 0.423 187 A N 3.489 126.374 122.820 0.107 0.000 2.386 187 A HA 1.010 5.433 4.320 0.171 0.000 0.311 187 A C -0.170 177.486 177.584 0.121 0.000 1.068 187 A CA -0.421 51.664 52.037 0.080 0.000 0.743 187 A CB 1.984 21.063 19.000 0.131 0.000 1.258 187 A HN 1.000 nan 8.150 nan 0.000 0.429 188 T N -1.008 113.542 114.554 -0.006 0.000 2.916 188 T HA 0.689 5.142 4.350 0.171 0.000 0.305 188 T C -0.849 173.812 174.700 -0.066 0.000 1.119 188 T CA -0.458 61.651 62.100 0.016 0.000 1.008 188 T CB 0.770 69.650 68.868 0.019 0.000 1.129 188 T HN 0.447 nan 8.240 nan 0.000 0.480 189 Y N 0.767 121.154 120.300 0.145 0.000 2.458 189 Y HA 0.410 5.064 4.550 0.172 0.000 0.322 189 Y C 2.296 178.223 175.900 0.046 0.000 1.259 189 Y CA -0.364 57.792 58.100 0.095 0.000 1.302 189 Y CB 1.600 40.135 38.460 0.125 0.000 1.314 189 Y HN 0.905 nan 8.280 nan 0.000 0.509 190 S N -0.949 114.886 115.700 0.226 0.000 2.469 190 S HA -0.183 4.390 4.470 0.171 0.000 0.238 190 S C 0.917 175.570 174.600 0.088 0.000 0.998 190 S CA 1.404 59.673 58.200 0.115 0.000 0.957 190 S CB -0.395 62.856 63.200 0.086 0.000 0.764 190 S HN 0.816 nan 8.310 nan 0.000 0.514 191 D N 0.075 120.536 120.400 0.102 0.000 2.339 191 D HA 0.245 4.988 4.640 0.171 0.000 0.217 191 D C 1.409 177.742 176.300 0.056 0.000 1.050 191 D CA 0.611 54.647 54.000 0.060 0.000 0.856 191 D CB -0.459 40.364 40.800 0.039 0.000 0.922 191 D HN 0.579 nan 8.370 nan 0.000 0.518 192 G N -0.229 108.616 108.800 0.074 0.000 2.194 192 G HA2 -0.254 3.809 3.960 0.171 0.000 0.236 192 G HA3 -0.254 3.809 3.960 0.171 0.000 0.236 192 G C 0.422 175.343 174.900 0.035 0.000 0.987 192 G CA 0.137 45.263 45.100 0.045 0.000 0.635 192 G HN 0.419 nan 8.290 nan 0.000 0.520 193 T N 1.767 116.364 114.554 0.072 0.000 2.871 193 T HA 0.399 4.851 4.350 0.171 0.000 0.296 193 T C 0.456 175.114 174.700 -0.071 0.000 0.998 193 T CA 0.570 62.674 62.100 0.008 0.000 1.162 193 T CB 1.145 70.089 68.868 0.126 0.000 0.947 193 T HN 0.551 nan 8.240 nan 0.000 0.536 194 R N 2.262 122.614 120.500 -0.247 0.000 2.670 194 R HA 0.503 4.946 4.340 0.171 0.000 0.289 194 R C -1.619 174.428 176.300 -0.421 0.000 0.965 194 R CA -0.737 55.237 56.100 -0.211 0.000 0.899 194 R CB 1.086 31.335 30.300 -0.085 0.000 1.173 194 R HN 0.610 nan 8.270 nan 0.000 0.456 195 Y N 1.127 121.482 120.300 0.091 0.000 2.442 195 Y HA 0.392 5.046 4.550 0.174 0.000 0.344 195 Y C -0.484 175.454 175.900 0.064 0.000 0.976 195 Y CA -0.809 57.353 58.100 0.104 0.000 1.040 195 Y CB 2.433 40.989 38.460 0.160 0.000 1.228 195 Y HN 0.461 nan 8.280 nan 0.000 0.451 196 E N 1.810 122.122 120.200 0.187 0.000 2.314 196 E HA 0.708 5.161 4.350 0.171 0.000 0.272 196 E C -1.706 174.961 176.600 0.111 0.000 0.884 196 E CA -1.066 55.407 56.400 0.121 0.000 0.753 196 E CB 3.452 33.198 29.700 0.076 0.000 1.213 196 E HN 0.348 nan 8.360 nan 0.000 0.432 197 V N 1.319 121.290 119.914 0.096 0.000 2.969 197 V HA 0.684 4.907 4.120 0.171 0.000 0.304 197 V C -1.644 174.512 176.094 0.103 0.000 1.192 197 V CA -0.248 62.108 62.300 0.093 0.000 0.962 197 V CB 2.226 34.096 31.823 0.077 0.000 1.045 197 V HN 0.658 nan 8.190 nan 0.000 0.428 198 S N 4.997 120.769 115.700 0.119 0.000 2.569 198 S HA 0.845 5.418 4.470 0.171 0.000 0.280 198 S C -1.876 172.861 174.600 0.228 0.000 1.111 198 S CA -0.407 57.879 58.200 0.143 0.000 0.887 198 S CB 1.816 65.071 63.200 0.091 0.000 1.095 198 S HN 1.147 nan 8.310 nan 0.000 0.476 199 Y N 1.535 121.875 120.300 0.067 0.000 2.482 199 Y HA 0.435 5.088 4.550 0.171 0.000 0.334 199 Y C -0.914 175.034 175.900 0.081 0.000 1.091 199 Y CA -0.550 57.590 58.100 0.066 0.000 1.027 199 Y CB 1.464 39.966 38.460 0.070 0.000 1.306 199 Y HN 0.751 nan 8.280 nan 0.000 0.446 200 E N 4.921 124.821 120.200 -0.499 0.000 2.194 200 E HA 0.535 4.987 4.350 0.171 0.000 0.284 200 E C -1.876 174.427 176.600 -0.495 0.000 1.035 200 E CA -0.465 55.720 56.400 -0.359 0.000 0.836 200 E CB 1.474 31.006 29.700 -0.279 0.000 1.070 200 E HN 0.505 nan 8.360 nan 0.000 0.401 201 V N 4.245 124.101 119.914 -0.098 0.000 2.891 201 V HA 0.174 4.397 4.120 0.171 0.000 0.304 201 V C -1.719 174.429 176.094 0.090 0.000 1.171 201 V CA -0.842 61.451 62.300 -0.012 0.000 0.943 201 V CB 2.264 34.173 31.823 0.143 0.000 1.037 201 V HN 0.807 nan 8.190 nan 0.000 0.427 202 D N 4.231 124.641 120.400 0.017 0.000 2.411 202 D HA 0.286 5.029 4.640 0.171 0.000 0.225 202 D C 1.177 177.425 176.300 -0.086 0.000 1.156 202 D CA 0.334 54.332 54.000 -0.004 0.000 0.874 202 D CB 1.672 42.437 40.800 -0.059 0.000 1.034 202 D HN 0.586 nan 8.370 nan 0.000 0.502 203 V N 2.665 122.498 119.914 -0.134 0.000 2.720 203 V HA -0.194 4.029 4.120 0.171 0.000 0.256 203 V C 1.963 177.865 176.094 -0.319 0.000 1.082 203 V CA 1.152 63.322 62.300 -0.216 0.000 1.101 203 V CB -0.657 30.986 31.823 -0.299 0.000 0.693 203 V HN 0.436 nan 8.190 nan 0.000 0.479 204 R N 1.899 122.062 120.500 -0.560 0.000 2.152 204 R HA -0.052 4.391 4.340 0.171 0.000 0.232 204 R C 2.373 178.329 176.300 -0.574 0.000 1.117 204 R CA 1.530 56.958 56.100 -1.119 0.000 0.981 204 R CB -0.451 29.083 30.300 -1.277 0.000 0.870 204 R HN 0.807 nan 8.270 nan 0.000 0.451 205 S N -1.044 114.482 115.700 -0.289 0.000 2.575 205 S HA 0.095 4.668 4.470 0.171 0.000 0.215 205 S C 1.483 176.056 174.600 -0.045 0.000 0.966 205 S CA -0.136 57.986 58.200 -0.130 0.000 0.911 205 S CB 0.646 63.792 63.200 -0.091 0.000 0.780 205 S HN 0.015 nan 8.310 nan 0.000 0.514 206 V N 0.254 120.143 119.914 -0.041 0.000 3.219 206 V HA 0.448 4.670 4.120 0.171 0.000 0.240 206 V C 0.364 176.495 176.094 0.062 0.000 1.222 206 V CA 0.289 62.599 62.300 0.016 0.000 1.181 206 V CB 0.023 31.854 31.823 0.013 0.000 0.941 206 V HN 0.379 nan 8.190 nan 0.000 0.471 207 L N 1.738 123.020 121.223 0.098 0.000 2.341 207 L HA 0.531 4.973 4.340 0.171 0.000 0.267 207 L C -2.448 174.668 176.870 0.410 0.000 1.009 207 L CA -1.907 53.046 54.840 0.189 0.000 0.819 207 L CB 2.425 44.573 42.059 0.149 0.000 1.323 207 L HN 0.019 nan 8.230 nan 0.000 0.425 208 P HA 0.084 nan 4.420 nan 0.000 0.274 208 P C -0.175 177.241 177.300 0.194 0.000 1.260 208 P CA -0.233 63.043 63.100 0.293 0.000 0.793 208 P CB 0.864 32.656 31.700 0.152 0.000 1.048 209 E N -0.634 119.388 120.200 -0.297 0.000 2.077 209 E HA -0.137 4.316 4.350 0.171 0.000 0.193 209 E C -0.048 176.358 176.600 -0.325 0.000 0.989 209 E CA 1.440 57.372 56.400 -0.780 0.000 0.800 209 E CB -0.110 29.157 29.700 -0.723 0.000 0.746 209 E HN 0.464 nan 8.360 nan 0.000 0.452 210 W N 0.598 121.835 121.300 -0.105 0.000 2.573 210 W HA 0.400 5.158 4.660 0.163 0.000 0.326 210 W C -0.237 176.270 176.519 -0.020 0.000 1.049 210 W CA -0.728 56.588 57.345 -0.048 0.000 1.220 210 W CB 1.317 30.704 29.460 -0.122 0.000 1.373 210 W HN -0.235 nan 8.180 nan 0.000 0.507 211 V N -0.009 120.024 119.914 0.199 0.000 3.182 211 V HA 0.702 4.925 4.120 0.171 0.000 0.308 211 V C -0.792 175.326 176.094 0.040 0.000 1.240 211 V CA -1.840 60.511 62.300 0.084 0.000 1.063 211 V CB 2.204 34.039 31.823 0.021 0.000 1.076 211 V HN 0.568 nan 8.190 nan 0.000 0.446 212 R N 0.107 120.571 120.500 -0.060 0.000 2.803 212 R HA 0.867 5.310 4.340 0.171 0.000 0.276 212 R C -1.182 174.946 176.300 -0.287 0.000 0.978 212 R CA -0.565 55.468 56.100 -0.111 0.000 0.939 212 R CB 2.308 32.545 30.300 -0.106 0.000 1.179 212 R HN 1.032 nan 8.270 nan 0.000 0.472 213 V N -1.346 118.395 119.914 -0.287 0.000 2.864 213 V HA 1.025 5.248 4.120 0.171 0.000 0.314 213 V C 0.008 175.852 176.094 -0.417 0.000 1.073 213 V CA -0.343 61.675 62.300 -0.471 0.000 0.956 213 V CB 1.701 33.324 31.823 -0.333 0.000 1.023 213 V HN 0.962 nan 8.190 nan 0.000 0.435 214 G N 1.535 109.803 108.800 -0.885 0.000 2.364 214 G HA2 0.613 4.676 3.960 0.171 0.000 0.286 214 G HA3 0.613 4.676 3.960 0.171 0.000 0.286 214 G C -2.065 172.258 174.900 -0.961 0.000 1.241 214 G CA -0.640 44.014 45.100 -0.744 0.000 0.887 214 G HN 0.743 nan 8.290 nan 0.000 0.484 215 F N -0.123 119.661 119.950 -0.276 0.000 2.603 215 F HA 0.861 5.450 4.527 0.104 0.000 0.317 215 F C 0.449 176.301 175.800 0.087 0.000 1.066 215 F CA -0.775 57.172 58.000 -0.089 0.000 0.941 215 F CB 2.617 41.406 39.000 -0.351 0.000 1.291 215 F HN 0.549 nan 8.300 nan 0.000 0.472 216 S N 0.794 116.571 115.700 0.129 0.000 2.546 216 S HA 0.944 5.517 4.470 0.171 0.000 0.274 216 S C -1.482 173.030 174.600 -0.147 0.000 1.121 216 S CA -0.231 57.910 58.200 -0.099 0.000 0.887 216 S CB 1.560 64.507 63.200 -0.421 0.000 1.094 216 S HN 1.155 nan 8.310 nan 0.000 0.474 217 A N 1.569 124.264 122.820 -0.209 0.000 2.612 217 A HA 0.992 5.415 4.320 0.171 0.000 0.293 217 A C -0.988 176.392 177.584 -0.339 0.000 1.075 217 A CA -0.148 51.669 52.037 -0.366 0.000 0.680 217 A CB 1.036 19.710 19.000 -0.544 0.000 1.279 217 A HN 1.853 nan 8.150 nan 0.000 0.411 218 A N -0.075 122.508 122.820 -0.395 0.000 2.610 218 A HA 0.901 5.324 4.320 0.171 0.000 0.291 218 A C -0.733 176.814 177.584 -0.062 0.000 1.086 218 A CA -0.185 51.746 52.037 -0.178 0.000 0.677 218 A CB 1.287 20.233 19.000 -0.091 0.000 1.278 218 A HN 1.627 nan 8.150 nan 0.000 0.414 219 S N -0.704 115.012 115.700 0.027 0.000 2.575 219 S HA 0.692 5.265 4.470 0.171 0.000 0.278 219 S C 0.481 175.102 174.600 0.036 0.000 1.139 219 S CA -0.005 58.248 58.200 0.089 0.000 0.954 219 S CB 1.769 65.085 63.200 0.193 0.000 1.054 219 S HN 1.484 nan 8.310 nan 0.000 0.483 220 G N 1.513 110.306 108.800 -0.012 0.000 3.434 220 G HA2 0.481 4.544 3.960 0.171 0.000 0.192 220 G HA3 0.481 4.544 3.960 0.171 0.000 0.192 220 G C 1.015 175.913 174.900 -0.003 0.000 1.704 220 G CA 0.404 45.490 45.100 -0.023 0.000 0.936 220 G HN 0.718 nan 8.290 nan 0.000 0.623 221 E N -0.648 119.522 120.200 -0.049 0.000 2.106 221 E HA 0.100 4.552 4.350 0.171 0.000 0.192 221 E C 1.416 178.029 176.600 0.022 0.000 0.984 221 E CA 1.124 57.524 56.400 -0.001 0.000 0.806 221 E CB -0.392 29.290 29.700 -0.029 0.000 0.750 221 E HN 0.484 nan 8.360 nan 0.000 0.458 222 Q N -0.476 119.217 119.800 -0.178 0.000 2.230 222 Q HA 0.579 5.022 4.340 0.171 0.000 0.248 222 Q C -0.679 175.236 176.000 -0.141 0.000 0.915 222 Q CA -0.554 55.069 55.803 -0.300 0.000 0.900 222 Q CB 1.249 29.678 28.738 -0.515 0.000 1.229 222 Q HN 0.691 nan 8.270 nan 0.000 0.439 223 Y N -1.850 118.402 120.300 -0.079 0.000 2.615 223 Y HA 0.748 5.399 4.550 0.168 0.000 0.341 223 Y C -0.897 174.993 175.900 -0.017 0.000 1.089 223 Y CA -1.312 56.774 58.100 -0.024 0.000 1.049 223 Y CB 1.470 39.923 38.460 -0.011 0.000 1.296 223 Y HN 0.616 nan 8.280 nan 0.000 0.470 224 Q N -0.652 119.245 119.800 0.162 0.000 2.647 224 Q HA 0.489 4.931 4.340 0.171 0.000 0.283 224 Q C -1.585 174.367 176.000 -0.080 0.000 0.943 224 Q CA -1.025 54.780 55.803 0.003 0.000 0.813 224 Q CB 1.916 30.581 28.738 -0.121 0.000 1.477 224 Q HN 0.887 nan 8.270 nan 0.000 0.393 225 T N -1.011 113.496 114.554 -0.079 0.000 2.904 225 T HA 0.471 4.924 4.350 0.171 0.000 0.290 225 T C -0.636 173.933 174.700 -0.218 0.000 1.018 225 T CA -0.239 61.838 62.100 -0.040 0.000 1.075 225 T CB 0.373 69.256 68.868 0.024 0.000 0.986 225 T HN 0.624 nan 8.240 nan 0.000 0.523 226 H N 0.288 119.400 119.070 0.070 0.000 2.854 226 H HA 0.405 5.071 4.556 0.184 0.000 0.275 226 H C -0.506 174.838 175.328 0.027 0.000 1.198 226 H CA -0.560 55.522 56.048 0.056 0.000 1.489 226 H CB 0.791 30.554 29.762 0.001 0.000 1.519 226 H HN 0.660 nan 8.280 nan 0.000 0.503 227 T N 3.689 118.332 114.554 0.149 0.000 2.753 227 T HA 0.181 4.634 4.350 0.171 0.000 0.297 227 T C -0.059 174.702 174.700 0.101 0.000 0.981 227 T CA -0.648 61.511 62.100 0.098 0.000 0.956 227 T CB 0.587 69.517 68.868 0.104 0.000 0.936 227 T HN 0.214 nan 8.240 nan 0.000 0.463 228 L N 4.047 125.244 121.223 -0.042 0.000 2.278 228 L HA 0.353 4.795 4.340 0.171 0.000 0.287 228 L C 0.991 177.909 176.870 0.079 0.000 1.072 228 L CA 0.355 55.130 54.840 -0.110 0.000 0.819 228 L CB 0.340 42.096 42.059 -0.505 0.000 1.176 228 L HN 0.627 nan 8.230 nan 0.000 0.435 229 E N 1.894 122.227 120.200 0.222 0.000 2.216 229 E HA 0.119 4.572 4.350 0.171 0.000 0.192 229 E C -0.118 176.723 176.600 0.401 0.000 0.973 229 E CA 0.660 57.238 56.400 0.297 0.000 0.851 229 E CB 0.330 30.148 29.700 0.196 0.000 0.804 229 E HN 0.744 nan 8.360 nan 0.000 0.477 230 S N -0.894 115.060 115.700 0.423 0.000 2.588 230 S HA 0.531 5.104 4.470 0.171 0.000 0.269 230 S C -2.089 172.842 174.600 0.552 0.000 1.157 230 S CA -1.073 57.342 58.200 0.358 0.000 0.824 230 S CB 1.731 65.064 63.200 0.221 0.000 1.126 230 S HN 0.213 nan 8.310 nan 0.000 0.464 231 W N 1.921 123.395 121.300 0.289 0.000 3.800 231 W HA 0.635 5.417 4.660 0.204 0.000 0.299 231 W C -1.658 175.115 176.519 0.425 0.000 1.231 231 W CA -0.185 57.421 57.345 0.434 0.000 1.232 231 W CB 1.346 31.136 29.460 0.549 0.000 1.291 231 W HN 1.287 nan 8.180 nan 0.000 0.514 232 S N 4.792 120.679 115.700 0.312 0.000 2.538 232 S HA 0.875 5.448 4.470 0.171 0.000 0.288 232 S C -1.582 172.890 174.600 -0.213 0.000 1.108 232 S CA -0.602 57.562 58.200 -0.060 0.000 0.971 232 S CB 2.430 65.636 63.200 0.010 0.000 1.041 232 S HN 0.650 nan 8.310 nan 0.000 0.483 233 F N 1.241 120.690 119.950 -0.836 0.000 2.591 233 F HA 0.740 5.383 4.527 0.193 0.000 0.309 233 F C -0.716 174.684 175.800 -0.668 0.000 1.098 233 F CA -0.001 57.535 58.000 -0.774 0.000 0.937 233 F CB 2.294 40.577 39.000 -1.196 0.000 1.250 233 F HN 0.845 nan 8.300 nan 0.000 0.447 234 T N 3.393 117.373 114.554 -0.957 0.000 2.956 234 T HA 0.642 5.095 4.350 0.171 0.000 0.312 234 T C -1.877 172.459 174.700 -0.606 0.000 1.151 234 T CA -0.409 61.354 62.100 -0.561 0.000 1.024 234 T CB 1.397 70.082 68.868 -0.305 0.000 1.140 234 T HN 0.815 nan 8.240 nan 0.000 0.473 235 S N 2.096 117.663 115.700 -0.222 0.000 2.546 235 S HA 0.807 5.379 4.470 0.171 0.000 0.272 235 S C -1.208 173.415 174.600 0.038 0.000 1.140 235 S CA -0.309 57.877 58.200 -0.023 0.000 0.920 235 S CB 1.519 64.823 63.200 0.173 0.000 1.083 235 S HN 1.177 nan 8.310 nan 0.000 0.476 236 T N 2.244 116.826 114.554 0.047 0.000 3.032 236 T HA 0.519 4.972 4.350 0.171 0.000 0.312 236 T C -0.753 173.963 174.700 0.027 0.000 1.078 236 T CA -0.789 61.328 62.100 0.028 0.000 1.028 236 T CB 0.570 69.439 68.868 0.001 0.000 1.091 236 T HN 0.552 nan 8.240 nan 0.000 0.457 237 L N 3.369 124.593 121.223 0.001 0.000 2.410 237 L HA 0.509 4.952 4.340 0.171 0.000 0.273 237 L C -0.211 176.652 176.870 -0.013 0.000 1.152 237 L CA -0.430 54.396 54.840 -0.023 0.000 0.855 237 L CB 0.403 42.405 42.059 -0.096 0.000 1.129 237 L HN 0.537 nan 8.230 nan 0.000 0.463 238 L N 1.848 123.068 121.223 -0.005 0.000 2.350 238 L HA 0.455 4.897 4.340 0.171 0.000 0.260 238 L C -0.508 176.358 176.870 -0.007 0.000 1.015 238 L CA -0.970 53.863 54.840 -0.012 0.000 0.821 238 L CB 1.939 43.984 42.059 -0.023 0.000 1.370 238 L HN 0.267 nan 8.230 nan 0.000 0.416 239 Y N -0.347 119.947 120.300 -0.011 0.000 2.359 239 Y HA 0.619 5.272 4.550 0.171 0.000 0.330 239 Y C 0.874 176.766 175.900 -0.013 0.000 1.143 239 Y CA -0.492 57.604 58.100 -0.006 0.000 1.318 239 Y CB 0.679 39.135 38.460 -0.007 0.000 1.234 239 Y HN 0.844 nan 8.280 nan 0.000 0.522 240 T N 0.000 114.550 114.554 -0.007 0.000 3.816 240 T HA 0.000 4.453 4.350 0.171 0.000 0.228 240 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 240 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658