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 2auy_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 0.000 176.319 176.300 0.032 0.000 2.045 2 D CA 0.000 54.026 54.000 0.044 0.000 0.868 2 D CB 0.000 40.802 40.800 0.004 0.000 0.688 3 S N 0.407 116.145 115.700 0.063 0.000 2.536 3 S HA 0.803 5.371 4.470 0.163 0.000 0.287 3 S C -1.153 173.507 174.600 0.099 0.000 1.101 3 S CA -0.781 57.454 58.200 0.058 0.000 0.950 3 S CB 2.847 66.062 63.200 0.025 0.000 1.056 3 S HN 0.115 nan 8.310 nan 0.000 0.481 4 L N 1.227 122.518 121.223 0.113 0.000 2.472 4 L HA 0.888 5.325 4.340 0.163 0.000 0.260 4 L C -0.952 175.977 176.870 0.098 0.000 0.963 4 L CA 0.162 55.100 54.840 0.164 0.000 0.829 4 L CB 2.150 44.377 42.059 0.280 0.000 1.348 4 L HN 1.010 nan 8.230 nan 0.000 0.408 5 S N 3.273 119.013 115.700 0.066 0.000 2.533 5 S HA 0.905 5.472 4.470 0.163 0.000 0.271 5 S C -1.600 172.958 174.600 -0.071 0.000 1.143 5 S CA -0.401 57.739 58.200 -0.101 0.000 0.891 5 S CB 0.915 64.047 63.200 -0.112 0.000 1.105 5 S HN 0.780 nan 8.310 nan 0.000 0.468 6 F N 0.347 120.162 119.950 -0.226 0.000 2.654 6 F HA 0.898 5.520 4.527 0.158 0.000 0.308 6 F C -0.322 175.254 175.800 -0.372 0.000 1.108 6 F CA -0.674 57.102 58.000 -0.374 0.000 0.957 6 F CB 1.038 39.638 39.000 -0.666 0.000 1.309 6 F HN 0.759 nan 8.300 nan 0.000 0.446 7 G N 1.095 109.795 108.800 -0.167 0.000 2.719 7 G HA2 0.617 4.675 3.960 0.163 0.000 0.298 7 G HA3 0.617 4.675 3.960 0.163 0.000 0.298 7 G C -2.398 172.341 174.900 -0.267 0.000 1.433 7 G CA -0.715 44.296 45.100 -0.148 0.000 1.034 7 G HN 0.519 nan 8.290 nan 0.000 0.517 8 F N 2.750 122.655 119.950 -0.074 0.000 2.359 8 F HA 0.359 5.001 4.527 0.190 0.000 0.370 8 F C -1.668 173.976 175.800 -0.261 0.000 1.077 8 F CA -2.133 55.708 58.000 -0.265 0.000 1.136 8 F CB 2.689 41.297 39.000 -0.654 0.000 1.387 8 F HN 0.293 nan 8.300 nan 0.000 0.468 9 P HA -0.068 nan 4.420 nan 0.000 0.218 9 P C 0.305 177.597 177.300 -0.014 0.000 1.149 9 P CA 1.341 64.441 63.100 -0.001 0.000 0.817 9 P CB 0.253 31.950 31.700 -0.005 0.000 0.785 10 T N -5.313 109.195 114.554 -0.078 0.000 2.754 10 T HA 0.536 4.984 4.350 0.163 0.000 0.296 10 T C -1.277 173.324 174.700 -0.166 0.000 1.205 10 T CA -0.720 61.359 62.100 -0.034 0.000 1.009 10 T CB 0.847 69.758 68.868 0.071 0.000 1.368 10 T HN -0.305 nan 8.240 nan 0.000 0.509 11 F N 1.419 121.498 119.950 0.214 0.000 2.453 11 F HA 0.480 5.119 4.527 0.187 0.000 0.358 11 F C -2.574 173.337 175.800 0.184 0.000 1.129 11 F CA -2.109 56.030 58.000 0.232 0.000 1.200 11 F CB 1.212 40.306 39.000 0.157 0.000 1.431 11 F HN 0.293 nan 8.300 nan 0.000 0.503 12 P HA -0.009 nan 4.420 nan 0.000 0.270 12 P C 0.971 178.404 177.300 0.221 0.000 1.223 12 P CA 0.244 63.470 63.100 0.211 0.000 0.785 12 P CB 1.060 32.857 31.700 0.160 0.000 0.923 13 S N 0.553 116.343 115.700 0.151 0.000 2.440 13 S HA -0.179 4.389 4.470 0.163 0.000 0.238 13 S C 0.771 175.445 174.600 0.124 0.000 1.010 13 S CA 1.143 59.414 58.200 0.118 0.000 0.972 13 S CB -0.933 62.307 63.200 0.067 0.000 0.774 13 S HN 0.514 nan 8.310 nan 0.000 0.501 14 D N 1.829 122.309 120.400 0.133 0.000 2.517 14 D HA 0.190 4.928 4.640 0.163 0.000 0.220 14 D C -0.428 175.976 176.300 0.174 0.000 1.158 14 D CA -0.147 53.928 54.000 0.125 0.000 0.992 14 D CB 0.141 40.997 40.800 0.093 0.000 1.058 14 D HN 0.187 nan 8.370 nan 0.000 0.516 15 Q N 2.226 122.155 119.800 0.216 0.000 2.274 15 Q HA 0.340 4.777 4.340 0.163 0.000 0.260 15 Q C 0.420 176.543 176.000 0.205 0.000 0.974 15 Q CA -0.596 55.372 55.803 0.276 0.000 0.876 15 Q CB 2.092 31.075 28.738 0.409 0.000 1.297 15 Q HN 0.285 nan 8.270 nan 0.000 0.446 16 K N 0.641 121.137 120.400 0.160 0.000 2.474 16 K HA 0.202 4.620 4.320 0.163 0.000 0.202 16 K C 0.258 176.864 176.600 0.010 0.000 1.248 16 K CA 0.203 56.538 56.287 0.079 0.000 0.946 16 K CB 0.793 33.322 32.500 0.048 0.000 1.102 16 K HN 0.391 nan 8.250 nan 0.000 0.541 17 N N 1.053 119.756 118.700 0.004 0.000 2.273 17 N HA 0.179 5.016 4.740 0.163 0.000 0.231 17 N C -0.328 175.021 175.510 -0.268 0.000 1.134 17 N CA 0.096 53.020 53.050 -0.210 0.000 0.856 17 N CB 1.016 39.304 38.487 -0.331 0.000 1.068 17 N HN 0.070 nan 8.380 nan 0.000 0.510 18 L N 1.039 122.174 121.223 -0.147 0.000 2.346 18 L HA 0.557 4.994 4.340 0.163 0.000 0.276 18 L C -0.085 176.532 176.870 -0.423 0.000 1.006 18 L CA -0.700 53.947 54.840 -0.321 0.000 0.817 18 L CB 2.243 43.998 42.059 -0.507 0.000 1.272 18 L HN -0.180 nan 8.230 nan 0.000 0.421 19 I N 2.742 123.077 120.570 -0.391 0.000 2.304 19 I HA 0.259 4.526 4.170 0.163 0.000 0.291 19 I C -0.735 175.181 176.117 -0.336 0.000 1.018 19 I CA -0.214 60.935 61.300 -0.252 0.000 1.260 19 I CB 0.788 38.697 38.000 -0.153 0.000 1.390 19 I HN 0.319 nan 8.210 nan 0.000 0.475 20 F N 5.121 125.054 119.950 -0.029 0.000 2.410 20 F HA 0.421 5.062 4.527 0.191 0.000 0.349 20 F C 0.425 176.206 175.800 -0.032 0.000 1.117 20 F CA -0.325 57.655 58.000 -0.033 0.000 1.104 20 F CB 1.010 39.989 39.000 -0.035 0.000 1.122 20 F HN 0.384 nan 8.300 nan 0.000 0.483 21 Q N 1.710 121.585 119.800 0.125 0.000 2.375 21 Q HA 0.618 5.056 4.340 0.163 0.000 0.271 21 Q C 0.476 176.502 176.000 0.042 0.000 1.074 21 Q CA -0.548 55.290 55.803 0.058 0.000 0.808 21 Q CB 2.505 31.252 28.738 0.016 0.000 1.327 21 Q HN 0.897 nan 8.270 nan 0.000 0.441 22 G N 2.320 111.130 108.800 0.016 0.000 2.531 22 G HA2 -0.301 3.756 3.960 0.163 0.000 0.274 22 G HA3 -0.301 3.756 3.960 0.163 0.000 0.274 22 G C -0.068 174.832 174.900 0.001 0.000 1.159 22 G CA 0.316 45.414 45.100 -0.003 0.000 0.969 22 G HN 0.740 nan 8.290 nan 0.000 0.554 23 D N 1.958 122.354 120.400 -0.008 0.000 2.339 23 D HA 0.420 5.158 4.640 0.163 0.000 0.217 23 D C 1.488 177.785 176.300 -0.006 0.000 1.050 23 D CA 0.833 54.824 54.000 -0.014 0.000 0.856 23 D CB -0.055 40.733 40.800 -0.021 0.000 0.922 23 D HN 0.870 nan 8.370 nan 0.000 0.518 24 A N 1.560 124.400 122.820 0.033 0.000 2.540 24 A HA 0.249 4.666 4.320 0.163 0.000 0.239 24 A C 0.526 178.127 177.584 0.029 0.000 1.061 24 A CA 0.385 52.469 52.037 0.079 0.000 0.758 24 A CB 0.095 19.198 19.000 0.172 0.000 0.991 24 A HN 0.258 nan 8.150 nan 0.000 0.502 25 Q N 1.168 120.946 119.800 -0.037 0.000 2.702 25 Q HA 0.551 4.989 4.340 0.163 0.000 0.289 25 Q C -1.599 174.328 176.000 -0.122 0.000 0.923 25 Q CA -1.056 54.603 55.803 -0.241 0.000 0.787 25 Q CB 0.762 29.364 28.738 -0.227 0.000 1.476 25 Q HN 0.429 nan 8.270 nan 0.000 0.402 26 I N 1.542 122.015 120.570 -0.161 0.000 2.395 26 I HA 0.434 4.701 4.170 0.163 0.000 0.289 26 I C -0.378 175.729 176.117 -0.016 0.000 1.023 26 I CA -0.107 61.178 61.300 -0.025 0.000 1.350 26 I CB 0.756 38.785 38.000 0.049 0.000 1.409 26 I HN 0.626 nan 8.210 nan 0.000 0.507 27 K N 5.374 125.786 120.400 0.020 0.000 2.535 27 K HA 0.290 4.708 4.320 0.163 0.000 0.251 27 K C -0.537 176.096 176.600 0.055 0.000 0.942 27 K CA -0.774 55.529 56.287 0.026 0.000 0.798 27 K CB 1.752 34.258 32.500 0.011 0.000 1.267 27 K HN 0.480 nan 8.250 nan 0.000 0.434 28 N N 3.367 122.102 118.700 0.058 0.000 2.725 28 N HA -0.216 4.622 4.740 0.163 0.000 0.251 28 N C -0.756 174.816 175.510 0.103 0.000 1.031 28 N CA 0.839 53.932 53.050 0.071 0.000 0.720 28 N CB -0.966 37.557 38.487 0.061 0.000 0.930 28 N HN 0.902 nan 8.380 nan 0.000 0.543 29 N N -3.231 115.546 118.700 0.128 0.000 2.741 29 N HA -0.228 4.610 4.740 0.163 0.000 0.251 29 N C -0.008 175.660 175.510 0.264 0.000 1.112 29 N CA 1.526 54.688 53.050 0.186 0.000 0.750 29 N CB -1.123 37.454 38.487 0.149 0.000 1.119 29 N HN 0.778 nan 8.380 nan 0.000 0.561 30 A N -0.804 122.144 122.820 0.213 0.000 2.527 30 A HA 0.729 5.147 4.320 0.163 0.000 0.293 30 A C -0.232 177.377 177.584 0.042 0.000 1.117 30 A CA -0.497 51.663 52.037 0.206 0.000 0.723 30 A CB 1.870 20.959 19.000 0.148 0.000 1.313 30 A HN -0.030 nan 8.150 nan 0.000 0.411 31 V N 2.375 122.194 119.914 -0.158 0.000 2.406 31 V HA 0.281 4.498 4.120 0.163 0.000 0.272 31 V C -0.499 175.532 176.094 -0.105 0.000 1.043 31 V CA -0.411 61.752 62.300 -0.228 0.000 0.915 31 V CB 1.185 32.687 31.823 -0.533 0.000 0.988 31 V HN 0.770 nan 8.190 nan 0.000 0.466 32 Q N 4.985 124.761 119.800 -0.039 0.000 2.456 32 Q HA 0.378 4.815 4.340 0.163 0.000 0.234 32 Q C 0.855 176.856 176.000 0.001 0.000 1.061 32 Q CA -0.150 55.653 55.803 -0.000 0.000 0.896 32 Q CB 1.471 30.215 28.738 0.009 0.000 1.233 32 Q HN 0.695 nan 8.270 nan 0.000 0.506 33 L N 0.799 122.022 121.223 0.000 0.000 2.046 33 L HA -0.116 4.321 4.340 0.163 0.000 0.208 33 L C 1.181 178.052 176.870 0.001 0.000 1.077 33 L CA 1.252 56.084 54.840 -0.014 0.000 0.747 33 L CB -0.276 41.751 42.059 -0.053 0.000 0.896 33 L HN 0.466 nan 8.230 nan 0.000 0.432 34 T N -2.414 112.172 114.554 0.054 0.000 2.902 34 T HA 0.265 4.712 4.350 0.163 0.000 0.283 34 T C -0.215 174.515 174.700 0.049 0.000 1.009 34 T CA -0.914 61.223 62.100 0.060 0.000 1.051 34 T CB 2.216 71.180 68.868 0.160 0.000 0.999 34 T HN -0.023 nan 8.240 nan 0.000 0.474 35 K N 1.442 121.853 120.400 0.017 0.000 2.485 35 K HA 0.262 4.679 4.320 0.163 0.000 0.277 35 K C -0.108 176.490 176.600 -0.005 0.000 0.990 35 K CA -0.067 56.217 56.287 -0.005 0.000 0.994 35 K CB 0.094 32.578 32.500 -0.026 0.000 0.906 35 K HN 0.937 nan 8.250 nan 0.000 0.488 36 T N 0.591 115.138 114.554 -0.013 0.000 2.900 36 T HA 0.264 4.711 4.350 0.163 0.000 0.295 36 T C -0.530 174.154 174.700 -0.027 0.000 1.044 36 T CA -1.121 60.971 62.100 -0.014 0.000 0.995 36 T CB 1.396 70.267 68.868 0.006 0.000 1.072 36 T HN 0.662 nan 8.240 nan 0.000 0.473 37 D N 1.260 121.640 120.400 -0.034 0.000 2.356 37 D HA 0.193 4.931 4.640 0.163 0.000 0.258 37 D C 1.790 178.078 176.300 -0.020 0.000 1.279 37 D CA -0.002 53.977 54.000 -0.034 0.000 1.016 37 D CB -0.011 40.765 40.800 -0.040 0.000 1.107 37 D HN 0.543 nan 8.370 nan 0.000 0.544 38 S N -0.949 114.740 115.700 -0.019 0.000 2.399 38 S HA -0.212 4.355 4.470 0.163 0.000 0.231 38 S C 1.285 175.882 174.600 -0.005 0.000 1.022 38 S CA 0.758 58.951 58.200 -0.012 0.000 0.983 38 S CB -0.658 62.535 63.200 -0.012 0.000 0.803 38 S HN 0.483 nan 8.310 nan 0.000 0.480 39 N N 1.602 120.300 118.700 -0.004 0.000 2.521 39 N HA 0.125 4.963 4.740 0.163 0.000 0.188 39 N C 1.279 176.795 175.510 0.009 0.000 1.146 39 N CA 0.833 53.885 53.050 0.003 0.000 0.893 39 N CB 0.020 38.510 38.487 0.005 0.000 0.975 39 N HN 0.740 nan 8.380 nan 0.000 0.451 40 G N 0.910 109.713 108.800 0.006 0.000 2.143 40 G HA2 -0.270 3.788 3.960 0.163 0.000 0.249 40 G HA3 -0.270 3.788 3.960 0.163 0.000 0.249 40 G C -0.213 174.699 174.900 0.020 0.000 0.981 40 G CA -0.234 44.873 45.100 0.013 0.000 0.665 40 G HN 0.415 nan 8.290 nan 0.000 0.528 41 N N 1.983 120.692 118.700 0.015 0.000 2.518 41 N HA 0.461 5.298 4.740 0.163 0.000 0.283 41 N C -2.288 173.231 175.510 0.015 0.000 1.119 41 N CA -1.399 51.668 53.050 0.028 0.000 0.983 41 N CB 1.632 40.135 38.487 0.027 0.000 1.139 41 N HN 0.142 nan 8.380 nan 0.000 0.465 42 P HA 0.024 nan 4.420 nan 0.000 0.271 42 P C -0.712 176.483 177.300 -0.175 0.000 1.218 42 P CA -0.158 62.977 63.100 0.057 0.000 0.780 42 P CB 1.063 32.898 31.700 0.224 0.000 0.901 43 V N -1.362 118.394 119.914 -0.263 0.000 3.040 43 V HA 0.867 5.084 4.120 0.163 0.000 0.312 43 V C -0.111 175.735 176.094 -0.414 0.000 1.115 43 V CA -1.387 60.596 62.300 -0.528 0.000 0.998 43 V CB 1.244 32.903 31.823 -0.273 0.000 1.042 43 V HN 0.721 nan 8.190 nan 0.000 0.433 44 A N 1.151 123.701 122.820 -0.451 0.000 2.296 44 A HA 0.653 5.071 4.320 0.163 0.000 0.264 44 A C 0.849 178.401 177.584 -0.053 0.000 1.097 44 A CA 0.354 52.332 52.037 -0.098 0.000 0.811 44 A CB -0.140 18.856 19.000 -0.006 0.000 1.072 44 A HN 2.221 nan 8.150 nan 0.000 0.495 45 S N -0.803 114.894 115.700 -0.005 0.000 3.527 45 S HA -0.105 4.462 4.470 0.163 0.000 0.409 45 S C -0.052 174.536 174.600 -0.021 0.000 0.900 45 S CA 1.102 59.294 58.200 -0.014 0.000 1.320 45 S CB -1.636 61.551 63.200 -0.021 0.000 0.915 45 S HN 1.678 nan 8.310 nan 0.000 0.575 46 T N 0.463 115.009 114.554 -0.012 0.000 2.933 46 T HA 0.668 5.116 4.350 0.163 0.000 0.305 46 T C -0.877 173.804 174.700 -0.030 0.000 1.092 46 T CA -0.452 61.636 62.100 -0.019 0.000 1.008 46 T CB 1.605 70.467 68.868 -0.010 0.000 1.102 46 T HN 0.307 nan 8.240 nan 0.000 0.469 47 V N 2.675 122.563 119.914 -0.044 0.000 2.841 47 V HA 0.946 5.163 4.120 0.163 0.000 0.310 47 V C 0.373 176.430 176.094 -0.061 0.000 1.090 47 V CA -0.493 61.765 62.300 -0.070 0.000 0.930 47 V CB 1.989 33.768 31.823 -0.073 0.000 1.014 47 V HN 1.240 nan 8.190 nan 0.000 0.425 48 G N 3.362 112.116 108.800 -0.077 0.000 2.733 48 G HA2 0.800 4.858 3.960 0.163 0.000 0.297 48 G HA3 0.800 4.858 3.960 0.163 0.000 0.297 48 G C -1.546 173.324 174.900 -0.051 0.000 1.422 48 G CA -0.800 44.274 45.100 -0.043 0.000 0.942 48 G HN 0.607 nan 8.290 nan 0.000 0.510 49 R N -0.080 120.414 120.500 -0.011 0.000 2.739 49 R HA 0.706 5.144 4.340 0.163 0.000 0.271 49 R C -0.925 175.382 176.300 0.013 0.000 1.010 49 R CA -0.956 55.152 56.100 0.014 0.000 0.897 49 R CB 2.514 32.829 30.300 0.024 0.000 1.236 49 R HN 0.741 nan 8.270 nan 0.000 0.466 50 I N -1.343 119.221 120.570 -0.011 0.000 2.769 50 I HA 0.656 4.923 4.170 0.163 0.000 0.298 50 I C -1.334 174.720 176.117 -0.106 0.000 1.128 50 I CA -1.160 60.050 61.300 -0.150 0.000 1.031 50 I CB 2.230 40.061 38.000 -0.281 0.000 1.235 50 I HN 0.369 nan 8.210 nan 0.000 0.423 51 L N 3.911 125.052 121.223 -0.137 0.000 2.409 51 L HA 0.511 4.949 4.340 0.163 0.000 0.262 51 L C -1.032 175.842 176.870 0.006 0.000 0.992 51 L CA -0.658 54.133 54.840 -0.082 0.000 0.817 51 L CB 2.566 44.549 42.059 -0.126 0.000 1.350 51 L HN 0.561 nan 8.230 nan 0.000 0.411 52 F N 0.818 120.752 119.950 -0.028 0.000 2.443 52 F HA 0.133 4.745 4.527 0.141 0.000 0.353 52 F C 1.508 177.221 175.800 -0.145 0.000 1.101 52 F CA 0.216 58.131 58.000 -0.141 0.000 1.226 52 F CB 1.575 40.362 39.000 -0.355 0.000 1.140 52 F HN 0.648 nan 8.300 nan 0.000 0.557 53 S N 4.333 119.564 115.700 -0.781 0.000 2.368 53 S HA -0.008 4.560 4.470 0.163 0.000 0.225 53 S C 1.074 175.448 174.600 -0.377 0.000 1.030 53 S CA 0.428 58.321 58.200 -0.513 0.000 0.999 53 S CB -0.865 62.040 63.200 -0.491 0.000 0.844 53 S HN 0.841 nan 8.310 nan 0.000 0.459 54 A N 2.127 124.656 122.820 -0.485 0.000 2.488 54 A HA 0.344 4.761 4.320 0.163 0.000 0.249 54 A C 0.256 177.913 177.584 0.121 0.000 1.083 54 A CA -0.393 51.603 52.037 -0.068 0.000 0.768 54 A CB -0.038 19.046 19.000 0.141 0.000 1.017 54 A HN 0.628 nan 8.150 nan 0.000 0.496 55 Q N 0.778 120.653 119.800 0.124 0.000 2.340 55 Q HA 0.410 4.847 4.340 0.163 0.000 0.249 55 Q C -0.650 175.590 176.000 0.400 0.000 0.957 55 Q CA -0.308 55.630 55.803 0.226 0.000 0.882 55 Q CB 1.354 30.203 28.738 0.185 0.000 1.235 55 Q HN 0.534 nan 8.270 nan 0.000 0.439 56 V N 1.893 122.000 119.914 0.321 0.000 2.427 56 V HA 0.090 4.308 4.120 0.163 0.000 0.286 56 V C -0.281 175.873 176.094 0.101 0.000 1.034 56 V CA -0.495 61.958 62.300 0.254 0.000 0.893 56 V CB 1.135 33.063 31.823 0.174 0.000 0.982 56 V HN 0.740 nan 8.190 nan 0.000 0.452 57 H N 4.083 122.960 119.070 -0.323 0.000 3.008 57 H HA 0.170 4.823 4.556 0.161 0.000 0.268 57 H C 0.801 175.896 175.328 -0.387 0.000 1.323 57 H CA -0.697 54.791 56.048 -0.933 0.000 1.401 57 H CB 0.966 29.987 29.762 -1.236 0.000 1.556 57 H HN 0.634 nan 8.280 nan 0.000 0.502 58 L N 7.018 128.183 121.223 -0.097 0.000 2.072 58 L HA 0.004 4.441 4.340 0.163 0.000 0.205 58 L C -0.016 176.960 176.870 0.177 0.000 1.079 58 L CA 1.020 55.922 54.840 0.103 0.000 0.752 58 L CB 0.015 42.206 42.059 0.220 0.000 0.906 58 L HN 0.631 nan 8.230 nan 0.000 0.436 59 W N -1.430 119.746 121.300 -0.206 0.000 3.066 59 W HA 0.479 5.234 4.660 0.158 0.000 0.330 59 W C -1.223 175.118 176.519 -0.297 0.000 1.253 59 W CA -0.976 56.237 57.345 -0.219 0.000 1.187 59 W CB 0.603 30.023 29.460 -0.066 0.000 1.434 59 W HN -0.076 nan 8.180 nan 0.000 0.572 60 E N 2.195 122.325 120.200 -0.116 0.000 2.255 60 E HA 0.159 4.607 4.350 0.163 0.000 0.256 60 E C 0.707 177.348 176.600 0.068 0.000 0.887 60 E CA -0.333 55.953 56.400 -0.190 0.000 0.782 60 E CB 2.347 31.895 29.700 -0.254 0.000 1.214 60 E HN 0.536 nan 8.360 nan 0.000 0.417 61 K N 2.077 122.479 120.400 0.003 0.000 2.063 61 K HA -0.156 4.262 4.320 0.163 0.000 0.208 61 K C 1.694 178.383 176.600 0.148 0.000 1.048 61 K CA 2.062 58.472 56.287 0.205 0.000 0.928 61 K CB 0.034 32.615 32.500 0.134 0.000 0.713 61 K HN 0.493 nan 8.250 nan 0.000 0.442 62 S N -0.238 115.516 115.700 0.090 0.000 2.423 62 S HA -0.100 4.467 4.470 0.163 0.000 0.231 62 S C 1.701 176.361 174.600 0.101 0.000 1.014 62 S CA 1.319 59.572 58.200 0.089 0.000 0.965 62 S CB -0.111 63.135 63.200 0.077 0.000 0.785 62 S HN 0.393 nan 8.310 nan 0.000 0.495 63 S N -0.704 115.059 115.700 0.105 0.000 2.629 63 S HA 0.398 4.965 4.470 0.163 0.000 0.236 63 S C 0.523 175.223 174.600 0.167 0.000 1.010 63 S CA 0.175 58.458 58.200 0.138 0.000 0.981 63 S CB -0.107 63.166 63.200 0.122 0.000 0.919 63 S HN 0.405 nan 8.310 nan 0.000 0.514 64 S N 1.041 116.834 115.700 0.155 0.000 3.521 64 S HA -0.165 4.403 4.470 0.163 0.000 0.328 64 S C 0.127 174.812 174.600 0.143 0.000 1.165 64 S CA 0.617 58.914 58.200 0.162 0.000 0.941 64 S CB -1.369 61.917 63.200 0.144 0.000 0.951 64 S HN 0.724 nan 8.310 nan 0.000 0.539 65 R N -0.069 120.483 120.500 0.087 0.000 2.598 65 R HA 0.703 5.140 4.340 0.163 0.000 0.279 65 R C -0.343 175.989 176.300 0.053 0.000 0.984 65 R CA -0.620 55.472 56.100 -0.013 0.000 0.999 65 R CB 1.345 31.517 30.300 -0.213 0.000 1.114 65 R HN 0.125 nan 8.270 nan 0.000 0.493 66 V N 1.284 121.226 119.914 0.046 0.000 2.760 66 V HA 0.443 4.661 4.120 0.163 0.000 0.309 66 V C -0.250 175.912 176.094 0.114 0.000 1.077 66 V CA -1.114 61.270 62.300 0.140 0.000 0.910 66 V CB 1.905 33.833 31.823 0.174 0.000 1.008 66 V HN 0.957 nan 8.190 nan 0.000 0.424 67 A N 3.068 125.996 122.820 0.181 0.000 2.407 67 A HA 0.441 4.858 4.320 0.163 0.000 0.248 67 A C 0.139 177.887 177.584 0.273 0.000 1.082 67 A CA -0.123 52.027 52.037 0.188 0.000 0.785 67 A CB -0.010 19.127 19.000 0.229 0.000 1.020 67 A HN 0.964 nan 8.150 nan 0.000 0.489 68 N N 1.083 119.860 118.700 0.129 0.000 2.425 68 N HA 0.608 5.445 4.740 0.163 0.000 0.268 68 N C -1.009 174.546 175.510 0.075 0.000 0.991 68 N CA -0.495 52.566 53.050 0.019 0.000 0.931 68 N CB 0.541 38.986 38.487 -0.069 0.000 1.130 68 N HN 0.558 nan 8.380 nan 0.000 0.493 69 F N 0.759 120.737 119.950 0.047 0.000 2.613 69 F HA 0.557 5.189 4.527 0.175 0.000 0.314 69 F C -1.301 174.421 175.800 -0.130 0.000 1.075 69 F CA -0.913 57.009 58.000 -0.131 0.000 0.945 69 F CB 1.392 40.325 39.000 -0.112 0.000 1.310 69 F HN 0.307 nan 8.300 nan 0.000 0.467 70 Q N 1.088 120.871 119.800 -0.028 0.000 2.315 70 Q HA 0.564 5.002 4.340 0.163 0.000 0.273 70 Q C -1.593 174.392 176.000 -0.026 0.000 1.053 70 Q CA -1.123 54.674 55.803 -0.010 0.000 0.817 70 Q CB 2.433 31.114 28.738 -0.094 0.000 1.326 70 Q HN 0.812 nan 8.270 nan 0.000 0.423 71 S N 1.909 117.710 115.700 0.167 0.000 2.707 71 S HA 0.298 4.866 4.470 0.163 0.000 0.303 71 S C -1.426 173.343 174.600 0.281 0.000 1.132 71 S CA -0.450 57.923 58.200 0.289 0.000 1.046 71 S CB 1.127 64.428 63.200 0.169 0.000 1.004 71 S HN 0.478 nan 8.310 nan 0.000 0.483 72 Q N 4.275 124.278 119.800 0.339 0.000 2.316 72 Q HA 0.639 5.076 4.340 0.163 0.000 0.264 72 Q C -1.452 174.835 176.000 0.478 0.000 0.987 72 Q CA -0.544 55.384 55.803 0.208 0.000 0.852 72 Q CB 1.257 30.056 28.738 0.101 0.000 1.287 72 Q HN 0.743 nan 8.270 nan 0.000 0.448 73 F N -0.679 119.419 119.950 0.248 0.000 2.713 73 F HA 0.726 5.374 4.527 0.202 0.000 0.311 73 F C -1.195 174.685 175.800 0.133 0.000 1.141 73 F CA -1.016 57.141 58.000 0.261 0.000 0.939 73 F CB 1.107 40.288 39.000 0.301 0.000 1.325 73 F HN 0.342 nan 8.300 nan 0.000 0.453 74 S N 1.200 117.101 115.700 0.335 0.000 2.541 74 S HA 0.915 5.483 4.470 0.163 0.000 0.280 74 S C -1.297 173.445 174.600 0.236 0.000 1.112 74 S CA -0.619 57.659 58.200 0.130 0.000 0.925 74 S CB 2.014 65.248 63.200 0.056 0.000 1.067 74 S HN 1.466 nan 8.310 nan 0.000 0.479 75 F N -0.760 119.225 119.950 0.058 0.000 2.685 75 F HA 0.912 5.546 4.527 0.179 0.000 0.315 75 F C -0.881 174.961 175.800 0.070 0.000 1.126 75 F CA -0.746 57.279 58.000 0.041 0.000 0.950 75 F CB 1.245 40.245 39.000 0.000 0.000 1.360 75 F HN 0.845 nan 8.300 nan 0.000 0.469 76 S N 1.232 117.119 115.700 0.311 0.000 2.546 76 S HA 0.861 5.428 4.470 0.163 0.000 0.274 76 S C -1.658 173.125 174.600 0.304 0.000 1.121 76 S CA -0.870 57.461 58.200 0.217 0.000 0.887 76 S CB 1.843 65.116 63.200 0.122 0.000 1.094 76 S HN 0.882 nan 8.310 nan 0.000 0.474 77 L N 1.426 122.801 121.223 0.253 0.000 2.362 77 L HA 0.717 5.154 4.340 0.163 0.000 0.271 77 L C -0.410 176.505 176.870 0.075 0.000 1.002 77 L CA -0.673 54.255 54.840 0.146 0.000 0.818 77 L CB 2.128 44.307 42.059 0.200 0.000 1.298 77 L HN 0.787 nan 8.230 nan 0.000 0.420 78 K N 1.497 121.911 120.400 0.023 0.000 2.501 78 K HA 0.699 5.117 4.320 0.163 0.000 0.252 78 K C -1.561 175.049 176.600 0.016 0.000 0.934 78 K CA -0.321 55.982 56.287 0.026 0.000 0.797 78 K CB 2.308 34.831 32.500 0.038 0.000 1.270 78 K HN 0.560 nan 8.250 nan 0.000 0.431 79 S N 3.248 118.955 115.700 0.013 0.000 2.548 79 S HA 0.386 4.953 4.470 0.163 0.000 0.278 79 S C -2.352 172.245 174.600 -0.004 0.000 1.150 79 S CA -1.032 57.172 58.200 0.007 0.000 0.907 79 S CB 1.445 64.620 63.200 -0.042 0.000 1.108 79 S HN 0.618 nan 8.310 nan 0.000 0.459 80 P HA 0.146 nan 4.420 nan 0.000 0.231 80 P C 0.222 177.505 177.300 -0.029 0.000 1.168 80 P CA 0.193 63.297 63.100 0.006 0.000 0.779 80 P CB 0.076 31.801 31.700 0.042 0.000 0.844 81 L N 0.613 121.783 121.223 -0.088 0.000 2.453 81 L HA 0.116 4.553 4.340 0.163 0.000 0.261 81 L C 2.112 178.940 176.870 -0.071 0.000 1.179 81 L CA -0.132 54.635 54.840 -0.121 0.000 0.813 81 L CB 0.441 42.339 42.059 -0.267 0.000 1.110 81 L HN -0.081 nan 8.230 nan 0.000 0.466 82 S N -0.287 115.382 115.700 -0.051 0.000 2.461 82 S HA -0.028 4.539 4.470 0.163 0.000 0.228 82 S C 0.585 175.180 174.600 -0.007 0.000 1.005 82 S CA 0.320 58.506 58.200 -0.023 0.000 0.942 82 S CB -0.261 62.930 63.200 -0.016 0.000 0.776 82 S HN 0.758 nan 8.310 nan 0.000 0.514 83 N N 1.765 120.459 118.700 -0.011 0.000 2.813 83 N HA 0.473 5.310 4.740 0.163 0.000 0.282 83 N C -0.141 175.401 175.510 0.053 0.000 1.748 83 N CA -0.143 52.939 53.050 0.053 0.000 0.860 83 N CB 1.040 39.586 38.487 0.100 0.000 1.204 83 N HN 0.411 nan 8.380 nan 0.000 0.490 84 G N 0.297 109.106 108.800 0.015 0.000 2.414 84 G HA2 0.489 4.546 3.960 0.163 0.000 0.236 84 G HA3 0.489 4.546 3.960 0.163 0.000 0.236 84 G C -0.250 174.704 174.900 0.089 0.000 1.293 84 G CA -0.060 45.030 45.100 -0.016 0.000 0.869 84 G HN 0.464 nan 8.290 nan 0.000 0.556 85 A N 1.271 124.118 122.820 0.046 0.000 2.569 85 A HA 0.707 5.125 4.320 0.163 0.000 0.290 85 A C 0.249 177.963 177.584 0.217 0.000 1.136 85 A CA -0.560 51.546 52.037 0.114 0.000 0.710 85 A CB 1.404 20.284 19.000 -0.199 0.000 1.303 85 A HN 0.518 nan 8.150 nan 0.000 0.413 86 D N -0.479 120.094 120.400 0.288 0.000 2.423 86 D HA 0.394 5.132 4.640 0.163 0.000 0.212 86 D C 0.715 177.216 176.300 0.336 0.000 1.060 86 D CA 1.528 55.679 54.000 0.251 0.000 0.872 86 D CB 1.241 42.131 40.800 0.150 0.000 1.012 86 D HN 1.176 nan 8.370 nan 0.000 0.503 87 G N 0.986 110.047 108.800 0.435 0.000 2.359 87 G HA2 0.134 4.192 3.960 0.163 0.000 0.314 87 G HA3 0.134 4.192 3.960 0.163 0.000 0.314 87 G C -1.891 173.082 174.900 0.122 0.000 1.364 87 G CA -0.779 44.535 45.100 0.358 0.000 0.978 87 G HN 0.092 nan 8.290 nan 0.000 0.615 88 I N 0.011 120.649 120.570 0.112 0.000 2.689 88 I HA 0.854 5.121 4.170 0.163 0.000 0.299 88 I C -0.159 175.990 176.117 0.053 0.000 1.059 88 I CA -0.965 60.303 61.300 -0.052 0.000 1.055 88 I CB 1.943 39.791 38.000 -0.252 0.000 1.243 88 I HN 1.546 nan 8.210 nan 0.000 0.425 89 A N 5.639 128.486 122.820 0.045 0.000 2.486 89 A HA 0.623 5.041 4.320 0.163 0.000 0.300 89 A C -1.683 175.954 177.584 0.088 0.000 1.048 89 A CA -0.427 51.679 52.037 0.116 0.000 0.696 89 A CB 1.265 20.267 19.000 0.003 0.000 1.278 89 A HN 0.627 nan 8.150 nan 0.000 0.405 90 F N 3.351 123.242 119.950 -0.098 0.000 2.408 90 F HA 0.763 5.388 4.527 0.164 0.000 0.344 90 F C -0.854 174.847 175.800 -0.165 0.000 1.112 90 F CA -1.526 56.123 58.000 -0.584 0.000 1.096 90 F CB 0.674 39.330 39.000 -0.573 0.000 1.129 90 F HN 0.590 nan 8.300 nan 0.000 0.486 91 F N 5.129 124.321 119.950 -1.264 0.000 2.643 91 F HA 0.823 5.262 4.527 -0.146 0.000 0.314 91 F C -1.992 173.256 175.800 -0.919 0.000 1.096 91 F CA -2.107 55.347 58.000 -0.908 0.000 0.953 91 F CB 1.107 39.794 39.000 -0.521 0.000 1.345 91 F HN 0.284 nan 8.300 nan 0.000 0.468 92 I N 2.012 122.250 120.570 -0.553 0.000 2.499 92 I HA 0.806 5.074 4.170 0.163 0.000 0.288 92 I C -0.517 175.484 176.117 -0.193 0.000 1.048 92 I CA -0.845 60.166 61.300 -0.481 0.000 1.062 92 I CB 1.542 39.333 38.000 -0.349 0.000 1.238 92 I HN 1.063 nan 8.210 nan 0.000 0.426 93 A N 6.787 129.500 122.820 -0.177 0.000 2.568 93 A HA 0.901 5.318 4.320 0.163 0.000 0.291 93 A C -2.994 174.571 177.584 -0.033 0.000 1.159 93 A CA -1.644 50.373 52.037 -0.033 0.000 0.679 93 A CB 1.463 20.519 19.000 0.093 0.000 1.285 93 A HN 0.380 nan 8.150 nan 0.000 0.428 94 P HA 0.210 nan 4.420 nan 0.000 0.269 94 P C -2.025 175.272 177.300 -0.005 0.000 1.215 94 P CA -0.708 62.401 63.100 0.015 0.000 0.780 94 P CB 0.257 31.968 31.700 0.018 0.000 0.898 95 P HA -0.202 nan 4.420 nan 0.000 0.217 95 P C 0.550 177.830 177.300 -0.033 0.000 1.148 95 P CA 1.582 64.670 63.100 -0.020 0.000 0.828 95 P CB -0.238 31.452 31.700 -0.017 0.000 0.783 96 D N -2.534 117.850 120.400 -0.027 0.000 2.325 96 D HA -0.012 4.726 4.640 0.163 0.000 0.234 96 D C 0.262 176.547 176.300 -0.024 0.000 1.122 96 D CA 0.086 54.068 54.000 -0.030 0.000 0.850 96 D CB -1.343 39.439 40.800 -0.030 0.000 0.921 96 D HN -0.012 nan 8.370 nan 0.000 0.513 97 T N 0.600 115.145 114.554 -0.014 0.000 2.928 97 T HA 0.304 4.751 4.350 0.163 0.000 0.305 97 T C 0.158 174.851 174.700 -0.011 0.000 1.035 97 T CA 0.228 62.324 62.100 -0.007 0.000 1.145 97 T CB 0.316 69.209 68.868 0.043 0.000 0.963 97 T HN 0.418 nan 8.240 nan 0.000 0.545 98 T N 2.435 116.967 114.554 -0.036 0.000 2.887 98 T HA 0.587 5.035 4.350 0.163 0.000 0.292 98 T C 0.082 174.736 174.700 -0.077 0.000 1.087 98 T CA -1.023 61.051 62.100 -0.043 0.000 1.009 98 T CB 0.765 69.610 68.868 -0.038 0.000 1.203 98 T HN 0.556 nan 8.240 nan 0.000 0.518 99 I N 2.610 123.133 120.570 -0.077 0.000 2.581 99 I HA 0.198 4.466 4.170 0.163 0.000 0.285 99 I C -2.029 174.033 176.117 -0.092 0.000 1.129 99 I CA -1.592 59.644 61.300 -0.106 0.000 1.397 99 I CB 0.164 38.112 38.000 -0.086 0.000 1.399 99 I HN 0.470 nan 8.210 nan 0.000 0.537 100 P HA 0.008 nan 4.420 nan 0.000 0.269 100 P C -0.255 177.010 177.300 -0.058 0.000 1.209 100 P CA -0.219 62.833 63.100 -0.081 0.000 0.776 100 P CB 0.620 32.264 31.700 -0.094 0.000 0.876 101 S N 2.102 117.778 115.700 -0.040 0.000 2.537 101 S HA 0.326 4.894 4.470 0.163 0.000 0.286 101 S C 1.346 175.932 174.600 -0.023 0.000 1.299 101 S CA 0.747 58.930 58.200 -0.029 0.000 1.067 101 S CB -1.213 61.975 63.200 -0.021 0.000 0.864 101 S HN 0.893 nan 8.310 nan 0.000 0.494 102 G N 3.341 112.130 108.800 -0.020 0.000 2.198 102 G HA2 -0.282 3.776 3.960 0.163 0.000 0.260 102 G HA3 -0.282 3.776 3.960 0.163 0.000 0.260 102 G C 0.592 175.487 174.900 -0.008 0.000 1.025 102 G CA 0.672 45.767 45.100 -0.010 0.000 0.769 102 G HN 1.527 nan 8.290 nan 0.000 0.507 103 S N -0.687 114.997 115.700 -0.026 0.000 2.671 103 S HA 0.507 5.074 4.470 0.163 0.000 0.220 103 S C 1.534 176.118 174.600 -0.026 0.000 0.951 103 S CA 0.688 58.870 58.200 -0.030 0.000 0.932 103 S CB 0.520 63.675 63.200 -0.075 0.000 0.777 103 S HN 1.438 nan 8.310 nan 0.000 0.508 104 G N 0.775 109.566 108.800 -0.016 0.000 2.583 104 G HA2 0.478 4.536 3.960 0.163 0.000 0.275 104 G HA3 0.478 4.536 3.960 0.163 0.000 0.275 104 G C 0.898 175.810 174.900 0.021 0.000 1.342 104 G CA -0.152 44.940 45.100 -0.012 0.000 1.030 104 G HN 1.128 nan 8.290 nan 0.000 0.520 105 G N -0.646 108.164 108.800 0.017 0.000 2.596 105 G HA2 0.003 4.060 3.960 0.163 0.000 0.295 105 G HA3 0.003 4.060 3.960 0.163 0.000 0.295 105 G C 1.525 176.490 174.900 0.109 0.000 1.240 105 G CA 1.035 46.159 45.100 0.039 0.000 0.985 105 G HN 1.836 nan 8.290 nan 0.000 0.555 106 G N -0.270 108.661 108.800 0.218 0.000 2.586 106 G HA2 0.186 4.243 3.960 0.163 0.000 0.215 106 G HA3 0.186 4.243 3.960 0.163 0.000 0.215 106 G C 1.625 176.725 174.900 0.332 0.000 1.128 106 G CA 1.161 46.502 45.100 0.402 0.000 0.774 106 G HN 0.691 nan 8.290 nan 0.000 0.543 107 L N -0.338 120.984 121.223 0.164 0.000 2.599 107 L HA 0.283 4.720 4.340 0.163 0.000 0.230 107 L C 1.190 178.097 176.870 0.062 0.000 1.141 107 L CA -0.102 54.776 54.840 0.064 0.000 0.877 107 L CB -0.166 41.912 42.059 0.031 0.000 1.009 107 L HN 0.140 nan 8.230 nan 0.000 0.447 108 L N 0.266 121.509 121.223 0.035 0.000 4.367 108 L HA -0.315 4.123 4.340 0.163 0.000 0.424 108 L C 1.184 177.960 176.870 -0.158 0.000 1.152 108 L CA 0.405 55.215 54.840 -0.049 0.000 0.974 108 L CB -2.478 39.565 42.059 -0.026 0.000 2.012 108 L HN 0.557 nan 8.230 nan 0.000 0.922 109 G N -1.009 107.704 108.800 -0.146 0.000 2.148 109 G HA2 -0.325 3.733 3.960 0.163 0.000 0.254 109 G HA3 -0.325 3.733 3.960 0.163 0.000 0.254 109 G C 0.591 175.281 174.900 -0.350 0.000 0.981 109 G CA 0.513 45.486 45.100 -0.212 0.000 0.670 109 G HN 0.424 nan 8.290 nan 0.000 0.528 110 L N -2.162 118.826 121.223 -0.392 0.000 2.537 110 L HA 0.491 4.928 4.340 0.163 0.000 0.224 110 L C 0.646 177.007 176.870 -0.848 0.000 1.065 110 L CA 0.235 54.636 54.840 -0.732 0.000 0.860 110 L CB 0.205 41.714 42.059 -0.916 0.000 1.086 110 L HN 0.153 nan 8.230 nan 0.000 0.482 111 F N -0.399 119.424 119.950 -0.211 0.000 2.603 111 F HA 0.671 5.310 4.527 0.187 0.000 0.317 111 F C 0.298 176.010 175.800 -0.146 0.000 1.066 111 F CA -1.146 56.746 58.000 -0.180 0.000 0.941 111 F CB 1.195 40.068 39.000 -0.213 0.000 1.291 111 F HN -0.305 nan 8.300 nan 0.000 0.472 112 A N 2.074 124.942 122.820 0.081 0.000 2.327 112 A HA 0.564 4.982 4.320 0.163 0.000 0.283 112 A C -2.024 175.567 177.584 0.011 0.000 1.127 112 A CA -1.460 50.589 52.037 0.020 0.000 0.810 112 A CB 0.484 19.487 19.000 0.005 0.000 1.066 112 A HN 0.601 nan 8.150 nan 0.000 0.492 113 P HA -0.151 nan 4.420 nan 0.000 0.216 113 P C 1.650 178.938 177.300 -0.020 0.000 1.153 113 P CA 2.021 65.114 63.100 -0.013 0.000 0.858 113 P CB 0.178 31.885 31.700 0.012 0.000 0.789 114 G N -1.258 107.536 108.800 -0.009 0.000 2.448 114 G HA2 -0.181 3.877 3.960 0.163 0.000 0.219 114 G HA3 -0.181 3.877 3.960 0.163 0.000 0.219 114 G C 1.028 175.916 174.900 -0.020 0.000 1.127 114 G CA 1.621 46.715 45.100 -0.010 0.000 0.766 114 G HN 0.424 nan 8.290 nan 0.000 0.552 115 T N -3.644 110.896 114.554 -0.023 0.000 3.275 115 T HA 0.598 5.045 4.350 0.163 0.000 0.298 115 T C 1.883 176.542 174.700 -0.067 0.000 0.988 115 T CA 0.805 62.887 62.100 -0.029 0.000 0.936 115 T CB 0.762 69.632 68.868 0.002 0.000 1.159 115 T HN 0.225 nan 8.240 nan 0.000 0.519 116 A N 1.861 124.600 122.820 -0.135 0.000 2.084 116 A HA -0.086 4.331 4.320 0.163 0.000 0.221 116 A C 2.032 179.286 177.584 -0.550 0.000 1.161 116 A CA 1.199 53.021 52.037 -0.358 0.000 0.653 116 A CB -0.428 18.311 19.000 -0.436 0.000 0.802 116 A HN 0.640 nan 8.150 nan 0.000 0.457 117 Q N -1.105 118.500 119.800 -0.325 0.000 2.159 117 Q HA 0.114 4.552 4.340 0.163 0.000 0.217 117 Q C -0.296 175.609 176.000 -0.157 0.000 0.818 117 Q CA -0.349 55.286 55.803 -0.279 0.000 1.008 117 Q CB 0.344 28.962 28.738 -0.200 0.000 1.148 117 Q HN 0.484 nan 8.270 nan 0.000 0.491 118 N N 1.616 120.246 118.700 -0.117 0.000 2.558 118 N HA 0.005 4.842 4.740 0.163 0.000 0.233 118 N C 0.804 176.292 175.510 -0.036 0.000 1.038 118 N CA 0.235 53.251 53.050 -0.056 0.000 0.934 118 N CB 1.209 39.677 38.487 -0.031 0.000 1.175 118 N HN 0.141 nan 8.380 nan 0.000 0.512 119 T N -0.655 113.879 114.554 -0.034 0.000 3.025 119 T HA -0.125 4.323 4.350 0.163 0.000 0.270 119 T C 1.502 176.211 174.700 0.015 0.000 1.126 119 T CA 1.104 63.199 62.100 -0.007 0.000 1.105 119 T CB 0.053 68.917 68.868 -0.007 0.000 0.884 119 T HN 0.285 nan 8.240 nan 0.000 0.522 120 S N 0.147 115.854 115.700 0.011 0.000 2.503 120 S HA 0.475 5.042 4.470 0.163 0.000 0.217 120 S C 1.985 176.598 174.600 0.022 0.000 0.999 120 S CA 0.240 58.450 58.200 0.018 0.000 0.914 120 S CB -0.381 62.826 63.200 0.012 0.000 0.782 120 S HN 0.706 nan 8.310 nan 0.000 0.520 121 A N 1.123 123.957 122.820 0.023 0.000 2.348 121 A HA 0.404 4.822 4.320 0.163 0.000 0.224 121 A C 0.366 177.975 177.584 0.041 0.000 1.227 121 A CA -0.392 51.661 52.037 0.027 0.000 0.885 121 A CB 0.060 19.072 19.000 0.019 0.000 0.933 121 A HN 0.463 nan 8.150 nan 0.000 0.506 122 N N -0.001 118.735 118.700 0.059 0.000 2.312 122 N HA 0.443 5.280 4.740 0.163 0.000 0.296 122 N C -1.191 174.352 175.510 0.054 0.000 1.193 122 N CA -0.335 52.759 53.050 0.073 0.000 0.773 122 N CB 1.302 39.900 38.487 0.185 0.000 1.435 122 N HN 0.225 nan 8.380 nan 0.000 0.484 123 Q N 1.013 120.829 119.800 0.027 0.000 2.891 123 Q HA 0.489 4.926 4.340 0.163 0.000 0.242 123 Q C -1.559 174.442 176.000 0.001 0.000 0.959 123 Q CA -0.387 55.433 55.803 0.028 0.000 0.707 123 Q CB 2.015 30.772 28.738 0.033 0.000 1.283 123 Q HN 0.316 nan 8.270 nan 0.000 0.480 124 V N 2.709 122.628 119.914 0.008 0.000 3.023 124 V HA 0.554 4.772 4.120 0.163 0.000 0.294 124 V C -1.934 174.166 176.094 0.011 0.000 1.324 124 V CA -0.492 61.795 62.300 -0.022 0.000 0.979 124 V CB 2.196 33.930 31.823 -0.149 0.000 1.093 124 V HN 0.619 nan 8.190 nan 0.000 0.434 125 I N 5.478 126.044 120.570 -0.007 0.000 2.436 125 I HA 0.891 5.158 4.170 0.163 0.000 0.289 125 I C -0.015 176.093 176.117 -0.016 0.000 1.010 125 I CA -0.478 60.828 61.300 0.010 0.000 1.098 125 I CB 1.888 39.897 38.000 0.015 0.000 1.266 125 I HN 0.905 nan 8.210 nan 0.000 0.434 126 A N 5.537 128.368 122.820 0.019 0.000 2.572 126 A HA 0.804 5.221 4.320 0.163 0.000 0.295 126 A C -1.465 176.160 177.584 0.068 0.000 1.072 126 A CA -0.505 51.540 52.037 0.012 0.000 0.691 126 A CB 2.010 21.003 19.000 -0.013 0.000 1.291 126 A HN 0.349 nan 8.150 nan 0.000 0.404 127 V N 2.529 122.523 119.914 0.134 0.000 2.334 127 V HA 0.418 4.636 4.120 0.163 0.000 0.281 127 V C -0.079 176.036 176.094 0.035 0.000 1.016 127 V CA -0.313 62.057 62.300 0.116 0.000 0.832 127 V CB 1.018 33.030 31.823 0.315 0.000 0.999 127 V HN 1.000 nan 8.190 nan 0.000 0.439 128 E N 4.190 124.304 120.200 -0.143 0.000 2.212 128 E HA 0.679 5.126 4.350 0.163 0.000 0.270 128 E C -1.597 174.684 176.600 -0.532 0.000 0.956 128 E CA -0.747 55.568 56.400 -0.142 0.000 0.825 128 E CB 1.806 31.490 29.700 -0.027 0.000 1.167 128 E HN 0.393 nan 8.360 nan 0.000 0.400 129 F N 1.528 121.393 119.950 -0.141 0.000 2.434 129 F HA 0.238 4.857 4.527 0.153 0.000 0.367 129 F C -0.385 175.396 175.800 -0.032 0.000 1.093 129 F CA -0.949 56.854 58.000 -0.328 0.000 1.085 129 F CB 1.297 40.026 39.000 -0.452 0.000 1.322 129 F HN 0.436 nan 8.300 nan 0.000 0.452 130 D N 1.721 122.123 120.400 0.003 0.000 2.317 130 D HA 0.167 4.905 4.640 0.163 0.000 0.234 130 D C 0.985 177.437 176.300 0.253 0.000 1.112 130 D CA 0.052 54.078 54.000 0.044 0.000 0.840 130 D CB 1.579 42.171 40.800 -0.347 0.000 1.078 130 D HN 0.582 nan 8.370 nan 0.000 0.486 131 T N 0.775 115.579 114.554 0.415 0.000 3.040 131 T HA 0.178 4.626 4.350 0.163 0.000 0.250 131 T C 0.447 175.447 174.700 0.500 0.000 1.058 131 T CA -0.308 62.060 62.100 0.446 0.000 0.988 131 T CB -0.035 69.065 68.868 0.386 0.000 0.993 131 T HN 0.201 nan 8.240 nan 0.000 0.519 132 F N 3.143 123.271 119.950 0.297 0.000 2.493 132 F HA 0.529 5.153 4.527 0.163 0.000 0.329 132 F C -0.845 175.074 175.800 0.199 0.000 1.126 132 F CA -2.053 56.032 58.000 0.141 0.000 0.937 132 F CB 1.541 40.581 39.000 0.067 0.000 1.146 132 F HN 0.209 nan 8.300 nan 0.000 0.442 133 Y N 3.454 123.453 120.300 -0.502 0.000 2.742 133 Y HA 0.655 5.301 4.550 0.160 0.000 0.248 133 Y C 0.080 175.656 175.900 -0.541 0.000 1.132 133 Y CA -1.187 56.688 58.100 -0.375 0.000 1.142 133 Y CB -1.016 37.345 38.460 -0.165 0.000 1.222 133 Y HN 0.587 nan 8.280 nan 0.000 0.575 134 A N 1.893 124.033 122.820 -1.133 0.000 2.563 134 A HA 0.019 4.436 4.320 0.163 0.000 0.256 134 A C 1.151 178.497 177.584 -0.395 0.000 1.056 134 A CA 0.032 51.636 52.037 -0.722 0.000 0.775 134 A CB 0.377 19.002 19.000 -0.626 0.000 0.973 134 A HN 0.550 nan 8.150 nan 0.000 0.516 135 Q N 1.585 121.220 119.800 -0.275 0.000 2.508 135 Q HA -0.155 4.282 4.340 0.163 0.000 0.214 135 Q C 1.100 176.989 176.000 -0.185 0.000 0.979 135 Q CA 1.589 57.264 55.803 -0.213 0.000 0.911 135 Q CB -0.027 28.626 28.738 -0.141 0.000 0.969 135 Q HN 1.008 nan 8.270 nan 0.000 0.504 136 D N -1.347 118.956 120.400 -0.162 0.000 2.301 136 D HA -0.051 4.686 4.640 0.163 0.000 0.206 136 D C 1.541 177.784 176.300 -0.096 0.000 0.979 136 D CA 1.145 55.083 54.000 -0.104 0.000 0.874 136 D CB 0.106 40.866 40.800 -0.066 0.000 0.968 136 D HN 0.178 nan 8.370 nan 0.000 0.510 137 S N -0.112 115.517 115.700 -0.117 0.000 2.691 137 S HA 0.078 4.646 4.470 0.163 0.000 0.241 137 S C 0.979 175.389 174.600 -0.316 0.000 1.077 137 S CA -0.420 57.730 58.200 -0.082 0.000 0.900 137 S CB -0.553 62.691 63.200 0.073 0.000 0.805 137 S HN 0.079 nan 8.310 nan 0.000 0.529 138 N N 3.027 121.423 118.700 -0.505 0.000 3.322 138 N HA 0.151 4.989 4.740 0.163 0.000 0.290 138 N C 0.596 175.388 175.510 -1.198 0.000 1.297 138 N CA 0.450 52.732 53.050 -1.280 0.000 1.167 138 N CB 0.737 38.787 38.487 -0.728 0.000 1.434 138 N HN 0.635 nan 8.380 nan 0.000 0.526 139 T N -2.154 111.876 114.554 -0.872 0.000 2.897 139 T HA -0.155 4.293 4.350 0.163 0.000 0.271 139 T C 1.503 176.022 174.700 -0.300 0.000 1.084 139 T CA 0.702 62.559 62.100 -0.406 0.000 1.123 139 T CB -0.385 68.396 68.868 -0.144 0.000 0.865 139 T HN 0.681 nan 8.240 nan 0.000 0.496 140 W N 1.248 122.524 121.300 -0.041 0.000 2.905 140 W HA 0.439 5.198 4.660 0.165 0.000 0.251 140 W C -0.410 176.054 176.519 -0.091 0.000 1.305 140 W CA -0.811 56.495 57.345 -0.066 0.000 1.465 140 W CB -0.285 29.130 29.460 -0.074 0.000 1.122 140 W HN -0.075 nan 8.180 nan 0.000 0.659 141 D N 2.980 123.137 120.400 -0.406 0.000 2.283 141 D HA 0.177 4.914 4.640 0.163 0.000 0.248 141 D C -1.852 174.241 176.300 -0.345 0.000 1.072 141 D CA -1.758 52.085 54.000 -0.260 0.000 0.929 141 D CB 0.840 41.539 40.800 -0.168 0.000 1.182 141 D HN -0.121 nan 8.370 nan 0.000 0.433 142 P HA 0.073 nan 4.420 nan 0.000 0.274 142 P C -0.211 176.645 177.300 -0.740 0.000 1.246 142 P CA -0.447 62.237 63.100 -0.693 0.000 0.795 142 P CB 0.697 31.782 31.700 -1.025 0.000 1.006 143 N N 1.030 119.358 118.700 -0.620 0.000 3.303 143 N HA 0.142 4.979 4.740 0.163 0.000 0.304 143 N C -1.193 174.059 175.510 -0.429 0.000 1.302 143 N CA -0.202 52.677 53.050 -0.285 0.000 1.213 143 N CB -1.233 37.226 38.487 -0.045 0.000 1.481 143 N HN 0.306 nan 8.380 nan 0.000 0.546 144 Y N -2.761 117.073 120.300 -0.777 0.000 2.717 144 Y HA 0.418 5.065 4.550 0.162 0.000 0.345 144 Y C -3.194 172.235 175.900 -0.785 0.000 1.187 144 Y CA -2.384 55.055 58.100 -1.102 0.000 1.128 144 Y CB -0.077 38.157 38.460 -0.377 0.000 1.360 144 Y HN -0.066 nan 8.280 nan 0.000 0.467 145 P HA 0.157 nan 4.420 nan 0.000 0.268 145 P C -0.866 176.727 177.300 0.487 0.000 1.205 145 P CA 1.005 64.208 63.100 0.173 0.000 0.771 145 P CB 0.736 32.510 31.700 0.123 0.000 0.858 146 H N 0.976 120.309 119.070 0.437 0.000 3.017 146 H HA 0.513 5.168 4.556 0.164 0.000 0.346 146 H C -1.131 174.301 175.328 0.173 0.000 1.286 146 H CA -1.127 55.146 56.048 0.376 0.000 1.120 146 H CB 0.675 30.604 29.762 0.279 0.000 1.860 146 H HN 0.221 nan 8.280 nan 0.000 0.542 147 I N 0.937 121.534 120.570 0.045 0.000 2.377 147 I HA 0.540 4.807 4.170 0.163 0.000 0.293 147 I C 0.415 176.476 176.117 -0.094 0.000 0.987 147 I CA -0.398 60.687 61.300 -0.358 0.000 1.185 147 I CB 1.836 39.556 38.000 -0.466 0.000 1.341 147 I HN 0.779 nan 8.210 nan 0.000 0.455 148 G N 6.368 115.076 108.800 -0.153 0.000 2.612 148 G HA2 0.720 4.778 3.960 0.163 0.000 0.298 148 G HA3 0.720 4.778 3.960 0.163 0.000 0.298 148 G C -1.142 173.719 174.900 -0.065 0.000 1.336 148 G CA -0.517 44.579 45.100 -0.007 0.000 0.953 148 G HN 0.445 nan 8.290 nan 0.000 0.482 149 I N 1.599 122.136 120.570 -0.056 0.000 2.339 149 I HA 0.259 4.527 4.170 0.163 0.000 0.290 149 I C -1.030 175.028 176.117 -0.099 0.000 0.994 149 I CA -0.742 60.519 61.300 -0.066 0.000 1.191 149 I CB 1.817 39.759 38.000 -0.096 0.000 1.343 149 I HN 0.218 nan 8.210 nan 0.000 0.458 150 D N 6.590 126.969 120.400 -0.035 0.000 2.303 150 D HA 0.363 5.100 4.640 0.163 0.000 0.236 150 D C -0.545 175.762 176.300 0.012 0.000 1.068 150 D CA -0.165 53.828 54.000 -0.012 0.000 0.830 150 D CB 2.582 43.431 40.800 0.082 0.000 1.109 150 D HN 0.039 nan 8.370 nan 0.000 0.496 151 V N 4.101 124.003 119.914 -0.020 0.000 2.305 151 V HA 0.198 4.415 4.120 0.163 0.000 0.275 151 V C 0.274 176.397 176.094 0.048 0.000 1.020 151 V CA -0.801 61.513 62.300 0.024 0.000 0.811 151 V CB 0.584 32.417 31.823 0.018 0.000 1.031 151 V HN 0.548 nan 8.190 nan 0.000 0.439 152 N N 1.649 120.424 118.700 0.125 0.000 2.778 152 N HA -0.181 4.657 4.740 0.163 0.000 0.249 152 N C 0.108 175.680 175.510 0.103 0.000 1.069 152 N CA 1.649 54.799 53.050 0.167 0.000 0.831 152 N CB -0.667 37.869 38.487 0.081 0.000 1.142 152 N HN 0.774 nan 8.380 nan 0.000 0.573 153 S N -0.958 114.698 115.700 -0.073 0.000 2.537 153 S HA 0.518 5.086 4.470 0.163 0.000 0.271 153 S C 0.452 174.565 174.600 -0.811 0.000 1.148 153 S CA -0.699 57.183 58.200 -0.531 0.000 0.868 153 S CB 1.238 64.257 63.200 -0.300 0.000 1.115 153 S HN 0.029 nan 8.310 nan 0.000 0.461 154 I N 2.992 122.791 120.570 -1.285 0.000 2.830 154 I HA 0.233 4.501 4.170 0.163 0.000 0.263 154 I C 1.190 176.965 176.117 -0.571 0.000 1.230 154 I CA 0.771 61.469 61.300 -1.004 0.000 1.480 154 I CB -0.249 36.968 38.000 -1.305 0.000 1.095 154 I HN 0.632 nan 8.210 nan 0.000 0.455 155 R N 1.041 121.283 120.500 -0.430 0.000 2.248 155 R HA 0.227 4.665 4.340 0.163 0.000 0.337 155 R C -0.163 176.073 176.300 -0.107 0.000 1.106 155 R CA -0.123 55.899 56.100 -0.130 0.000 0.959 155 R CB 0.198 30.457 30.300 -0.069 0.000 1.075 155 R HN 0.196 nan 8.270 nan 0.000 0.480 156 S N 2.651 118.325 115.700 -0.043 0.000 2.558 156 S HA -0.070 4.498 4.470 0.163 0.000 0.291 156 S C 1.713 176.252 174.600 -0.102 0.000 1.306 156 S CA -0.243 57.919 58.200 -0.063 0.000 1.056 156 S CB 1.248 64.448 63.200 -0.001 0.000 0.836 156 S HN 0.620 nan 8.310 nan 0.000 0.504 157 V N -0.067 119.731 119.914 -0.193 0.000 2.970 157 V HA 0.227 4.444 4.120 0.163 0.000 0.260 157 V C 0.578 176.558 176.094 -0.191 0.000 1.100 157 V CA 1.195 63.346 62.300 -0.248 0.000 1.122 157 V CB -0.965 30.515 31.823 -0.570 0.000 0.721 157 V HN 0.779 nan 8.190 nan 0.000 0.483 158 K N 0.298 120.604 120.400 -0.156 0.000 2.589 158 K HA 0.523 4.941 4.320 0.163 0.000 0.265 158 K C -1.011 175.588 176.600 -0.001 0.000 0.935 158 K CA 0.205 56.463 56.287 -0.049 0.000 0.850 158 K CB 2.192 34.682 32.500 -0.017 0.000 1.372 158 K HN 0.406 nan 8.250 nan 0.000 0.420 159 T N -0.850 113.733 114.554 0.049 0.000 2.883 159 T HA 0.742 5.190 4.350 0.163 0.000 0.301 159 T C -0.706 174.088 174.700 0.156 0.000 1.158 159 T CA -0.616 61.549 62.100 0.109 0.000 1.007 159 T CB 1.493 70.410 68.868 0.082 0.000 1.186 159 T HN 0.575 nan 8.240 nan 0.000 0.499 160 V N -1.251 118.787 119.914 0.207 0.000 2.925 160 V HA 0.709 4.926 4.120 0.163 0.000 0.311 160 V C -0.244 176.015 176.094 0.277 0.000 1.104 160 V CA -1.401 61.021 62.300 0.204 0.000 0.954 160 V CB 1.711 33.641 31.823 0.178 0.000 1.022 160 V HN 1.239 nan 8.190 nan 0.000 0.427 161 K N 1.888 122.377 120.400 0.149 0.000 2.401 161 K HA 0.270 4.688 4.320 0.163 0.000 0.278 161 K C -1.221 175.570 176.600 0.319 0.000 1.018 161 K CA -0.130 56.200 56.287 0.072 0.000 0.981 161 K CB 0.603 32.931 32.500 -0.287 0.000 0.933 161 K HN 0.841 nan 8.250 nan 0.000 0.477 162 W N 3.840 125.181 121.300 0.068 0.000 2.950 162 W HA 0.297 5.056 4.660 0.166 0.000 0.340 162 W C -1.579 174.957 176.519 0.027 0.000 1.139 162 W CA -0.959 56.324 57.345 -0.104 0.000 1.188 162 W CB 1.418 30.763 29.460 -0.191 0.000 1.426 162 W HN 0.531 nan 8.180 nan 0.000 0.531 163 D N 3.801 123.886 120.400 -0.526 0.000 2.303 163 D HA 0.251 4.989 4.640 0.163 0.000 0.236 163 D C -0.710 175.011 176.300 -0.965 0.000 1.068 163 D CA -0.497 53.230 54.000 -0.455 0.000 0.830 163 D CB 1.070 41.851 40.800 -0.031 0.000 1.109 163 D HN 0.456 nan 8.370 nan 0.000 0.496 164 R N 3.866 123.898 120.500 -0.780 0.000 2.265 164 R HA 0.393 4.830 4.340 0.163 0.000 0.314 164 R C -0.415 175.688 176.300 -0.328 0.000 1.053 164 R CA -0.402 55.294 56.100 -0.673 0.000 0.931 164 R CB 0.469 30.550 30.300 -0.365 0.000 1.024 164 R HN 0.401 nan 8.270 nan 0.000 0.457 165 R N 3.416 123.781 120.500 -0.225 0.000 2.435 165 R HA 0.110 4.547 4.340 0.163 0.000 0.308 165 R C -1.232 175.022 176.300 -0.076 0.000 0.975 165 R CA -0.825 55.140 56.100 -0.224 0.000 0.867 165 R CB 1.494 31.495 30.300 -0.498 0.000 1.171 165 R HN 0.671 nan 8.270 nan 0.000 0.470 166 D N 1.052 121.418 120.400 -0.057 0.000 2.487 166 D HA 0.107 4.845 4.640 0.163 0.000 0.243 166 D C 1.264 177.565 176.300 0.003 0.000 1.154 166 D CA 2.024 56.019 54.000 -0.009 0.000 0.876 166 D CB 0.615 41.406 40.800 -0.015 0.000 1.161 166 D HN 0.739 nan 8.370 nan 0.000 0.478 167 G N 2.788 111.610 108.800 0.037 0.000 2.189 167 G HA2 -0.328 3.730 3.960 0.163 0.000 0.267 167 G HA3 -0.328 3.730 3.960 0.163 0.000 0.267 167 G C 0.235 175.163 174.900 0.047 0.000 0.975 167 G CA 0.247 45.371 45.100 0.042 0.000 0.644 167 G HN 0.583 nan 8.290 nan 0.000 0.537 168 Q N 0.537 120.370 119.800 0.055 0.000 2.256 168 Q HA 0.560 4.998 4.340 0.163 0.000 0.257 168 Q C -0.165 175.923 176.000 0.147 0.000 0.936 168 Q CA -0.345 55.507 55.803 0.081 0.000 0.903 168 Q CB 1.491 30.236 28.738 0.011 0.000 1.263 168 Q HN 0.238 nan 8.270 nan 0.000 0.440 169 S N 2.045 117.807 115.700 0.103 0.000 2.548 169 S HA 0.238 4.805 4.470 0.163 0.000 0.277 169 S C -0.572 173.999 174.600 -0.048 0.000 1.315 169 S CA -0.472 57.732 58.200 0.007 0.000 1.050 169 S CB 0.343 63.549 63.200 0.009 0.000 0.918 169 S HN 0.356 nan 8.310 nan 0.000 0.497 170 L N 4.588 125.579 121.223 -0.388 0.000 2.296 170 L HA 0.456 4.894 4.340 0.163 0.000 0.286 170 L C -0.444 176.126 176.870 -0.499 0.000 1.023 170 L CA -0.190 54.295 54.840 -0.591 0.000 0.812 170 L CB 0.974 42.469 42.059 -0.940 0.000 1.223 170 L HN 0.495 nan 8.230 nan 0.000 0.421 171 N N 3.930 122.439 118.700 -0.317 0.000 2.438 171 N HA 0.518 5.356 4.740 0.163 0.000 0.282 171 N C -1.345 173.989 175.510 -0.295 0.000 1.037 171 N CA -0.241 52.662 53.050 -0.245 0.000 0.942 171 N CB 2.151 40.563 38.487 -0.126 0.000 1.136 171 N HN 0.357 nan 8.380 nan 0.000 0.481 172 V N 2.766 122.411 119.914 -0.448 0.000 2.735 172 V HA 0.457 4.674 4.120 0.163 0.000 0.310 172 V C -0.577 175.232 176.094 -0.474 0.000 1.061 172 V CA -0.875 61.118 62.300 -0.511 0.000 0.913 172 V CB 2.165 33.466 31.823 -0.870 0.000 1.005 172 V HN 0.426 nan 8.190 nan 0.000 0.428 173 L N 5.344 126.440 121.223 -0.212 0.000 2.372 173 L HA 0.762 5.200 4.340 0.163 0.000 0.274 173 L C -0.843 176.028 176.870 0.002 0.000 0.988 173 L CA -0.101 54.681 54.840 -0.097 0.000 0.833 173 L CB 1.797 43.827 42.059 -0.048 0.000 1.236 173 L HN 0.461 nan 8.230 nan 0.000 0.410 174 V N 3.827 123.786 119.914 0.075 0.000 2.417 174 V HA 0.762 4.979 4.120 0.163 0.000 0.291 174 V C 0.063 176.257 176.094 0.166 0.000 1.024 174 V CA -0.158 62.256 62.300 0.190 0.000 0.861 174 V CB 1.754 33.782 31.823 0.341 0.000 0.985 174 V HN 0.890 nan 8.190 nan 0.000 0.436 175 T N 1.767 116.372 114.554 0.085 0.000 2.900 175 T HA 0.773 5.220 4.350 0.163 0.000 0.295 175 T C -1.216 173.395 174.700 -0.148 0.000 1.044 175 T CA -0.608 61.451 62.100 -0.068 0.000 0.995 175 T CB 2.077 70.897 68.868 -0.079 0.000 1.072 175 T HN 0.380 nan 8.240 nan 0.000 0.473 176 F N 2.782 122.346 119.950 -0.643 0.000 2.539 176 F HA 0.597 5.224 4.527 0.167 0.000 0.318 176 F C -0.866 174.694 175.800 -0.400 0.000 1.135 176 F CA -1.152 56.491 58.000 -0.594 0.000 0.915 176 F CB 1.796 40.181 39.000 -1.026 0.000 1.176 176 F HN 0.725 nan 8.300 nan 0.000 0.440 177 N N 8.172 126.295 118.700 -0.962 0.000 2.476 177 N HA 0.335 5.172 4.740 0.163 0.000 0.257 177 N C -2.126 172.778 175.510 -1.009 0.000 0.970 177 N CA -2.347 50.270 53.050 -0.721 0.000 0.938 177 N CB 2.250 40.487 38.487 -0.417 0.000 1.144 177 N HN 0.352 nan 8.380 nan 0.000 0.500 178 P HA -0.054 nan 4.420 nan 0.000 0.222 178 P C 0.841 177.987 177.300 -0.257 0.000 1.147 178 P CA 0.792 63.633 63.100 -0.432 0.000 0.790 178 P CB 0.586 32.224 31.700 -0.104 0.000 0.780 179 S N 0.036 115.595 115.700 -0.236 0.000 2.371 179 S HA -0.072 4.495 4.470 0.163 0.000 0.224 179 S C 1.973 176.482 174.600 -0.153 0.000 1.029 179 S CA 2.085 60.197 58.200 -0.148 0.000 0.978 179 S CB -1.005 62.123 63.200 -0.120 0.000 0.833 179 S HN 0.440 nan 8.310 nan 0.000 0.466 180 T N -1.465 112.964 114.554 -0.209 0.000 3.022 180 T HA 0.283 4.731 4.350 0.163 0.000 0.250 180 T C 0.608 175.195 174.700 -0.187 0.000 1.060 180 T CA -0.180 61.818 62.100 -0.171 0.000 1.013 180 T CB -0.137 68.636 68.868 -0.158 0.000 0.982 180 T HN 0.295 nan 8.240 nan 0.000 0.508 181 R N 0.468 120.786 120.500 -0.303 0.000 3.875 181 R HA -0.118 4.320 4.340 0.163 0.000 0.321 181 R C -1.195 175.053 176.300 -0.087 0.000 1.196 181 R CA 0.495 56.470 56.100 -0.209 0.000 0.868 181 R CB -2.392 27.906 30.300 -0.003 0.000 1.333 181 R HN 0.425 nan 8.270 nan 0.000 0.522 182 N N 0.849 119.414 118.700 -0.226 0.000 2.434 182 N HA 0.285 5.123 4.740 0.163 0.000 0.272 182 N C -0.788 174.740 175.510 0.031 0.000 1.040 182 N CA -0.434 52.575 53.050 -0.068 0.000 0.956 182 N CB 1.106 39.537 38.487 -0.093 0.000 1.108 182 N HN 0.081 nan 8.380 nan 0.000 0.481 183 L N 2.938 124.297 121.223 0.226 0.000 2.262 183 L HA 0.438 4.875 4.340 0.163 0.000 0.288 183 L C -0.946 176.036 176.870 0.186 0.000 1.035 183 L CA -0.326 54.696 54.840 0.302 0.000 0.820 183 L CB 0.360 42.645 42.059 0.378 0.000 1.204 183 L HN 0.452 nan 8.230 nan 0.000 0.424 184 D N 4.409 124.881 120.400 0.121 0.000 2.192 184 D HA 0.489 5.226 4.640 0.163 0.000 0.246 184 D C -0.850 175.519 176.300 0.114 0.000 1.042 184 D CA -0.146 53.911 54.000 0.094 0.000 0.847 184 D CB 2.629 43.451 40.800 0.038 0.000 1.186 184 D HN 0.247 nan 8.370 nan 0.000 0.461 185 V N 1.869 121.850 119.914 0.111 0.000 2.531 185 V HA 0.423 4.640 4.120 0.163 0.000 0.301 185 V C -0.194 175.956 176.094 0.094 0.000 1.034 185 V CA -0.742 61.629 62.300 0.118 0.000 0.865 185 V CB 2.179 34.074 31.823 0.121 0.000 0.995 185 V HN 0.292 nan 8.190 nan 0.000 0.424 186 V N 3.648 123.607 119.914 0.076 0.000 2.525 186 V HA 0.884 5.101 4.120 0.163 0.000 0.299 186 V C -0.033 176.095 176.094 0.056 0.000 1.034 186 V CA -0.398 61.942 62.300 0.067 0.000 0.863 186 V CB 1.781 33.624 31.823 0.032 0.000 0.999 186 V HN 1.028 nan 8.190 nan 0.000 0.423 187 A N 3.462 126.350 122.820 0.114 0.000 2.386 187 A HA 1.017 5.435 4.320 0.163 0.000 0.311 187 A C -0.201 177.456 177.584 0.123 0.000 1.068 187 A CA -0.414 51.673 52.037 0.083 0.000 0.743 187 A CB 2.048 21.133 19.000 0.142 0.000 1.258 187 A HN 0.998 nan 8.150 nan 0.000 0.429 188 T N -1.089 113.459 114.554 -0.010 0.000 2.916 188 T HA 0.693 5.140 4.350 0.163 0.000 0.305 188 T C -0.873 173.779 174.700 -0.080 0.000 1.119 188 T CA -0.460 61.647 62.100 0.012 0.000 1.008 188 T CB 0.803 69.679 68.868 0.014 0.000 1.129 188 T HN 0.446 nan 8.240 nan 0.000 0.480 189 Y N 0.778 121.163 120.300 0.142 0.000 2.432 189 Y HA 0.409 5.057 4.550 0.163 0.000 0.322 189 Y C 2.259 178.186 175.900 0.044 0.000 1.246 189 Y CA -0.359 57.797 58.100 0.094 0.000 1.268 189 Y CB 1.662 40.196 38.460 0.124 0.000 1.276 189 Y HN 0.908 nan 8.280 nan 0.000 0.499 190 S N -0.947 114.887 115.700 0.222 0.000 2.500 190 S HA -0.182 4.385 4.470 0.163 0.000 0.239 190 S C 0.882 175.535 174.600 0.088 0.000 0.989 190 S CA 1.398 59.666 58.200 0.114 0.000 0.951 190 S CB -0.388 62.864 63.200 0.086 0.000 0.759 190 S HN 0.815 nan 8.310 nan 0.000 0.523 191 D N 0.009 120.472 120.400 0.106 0.000 2.339 191 D HA 0.244 4.982 4.640 0.163 0.000 0.217 191 D C 1.383 177.717 176.300 0.057 0.000 1.050 191 D CA 0.563 54.600 54.000 0.062 0.000 0.856 191 D CB -0.447 40.377 40.800 0.041 0.000 0.922 191 D HN 0.567 nan 8.370 nan 0.000 0.518 192 G N -0.168 108.677 108.800 0.074 0.000 2.176 192 G HA2 -0.255 3.803 3.960 0.163 0.000 0.232 192 G HA3 -0.255 3.803 3.960 0.163 0.000 0.232 192 G C 0.405 175.326 174.900 0.035 0.000 0.986 192 G CA 0.179 45.306 45.100 0.044 0.000 0.643 192 G HN 0.424 nan 8.290 nan 0.000 0.522 193 T N 1.421 116.021 114.554 0.076 0.000 2.867 193 T HA 0.432 4.879 4.350 0.163 0.000 0.297 193 T C 0.443 175.107 174.700 -0.059 0.000 0.989 193 T CA 0.568 62.677 62.100 0.014 0.000 1.159 193 T CB 1.254 70.203 68.868 0.135 0.000 0.928 193 T HN 0.583 nan 8.240 nan 0.000 0.538 194 R N 2.100 122.453 120.500 -0.245 0.000 2.670 194 R HA 0.520 4.958 4.340 0.163 0.000 0.289 194 R C -1.691 174.347 176.300 -0.437 0.000 0.965 194 R CA -0.751 55.221 56.100 -0.213 0.000 0.899 194 R CB 1.146 31.397 30.300 -0.082 0.000 1.173 194 R HN 0.611 nan 8.270 nan 0.000 0.456 195 Y N 1.042 121.402 120.300 0.100 0.000 2.442 195 Y HA 0.400 5.049 4.550 0.165 0.000 0.344 195 Y C -0.537 175.405 175.900 0.070 0.000 0.976 195 Y CA -0.812 57.356 58.100 0.112 0.000 1.040 195 Y CB 2.471 41.035 38.460 0.172 0.000 1.228 195 Y HN 0.470 nan 8.280 nan 0.000 0.451 196 E N 1.809 122.123 120.200 0.190 0.000 2.314 196 E HA 0.714 5.161 4.350 0.163 0.000 0.272 196 E C -1.704 174.966 176.600 0.118 0.000 0.884 196 E CA -1.094 55.381 56.400 0.125 0.000 0.753 196 E CB 3.463 33.210 29.700 0.077 0.000 1.213 196 E HN 0.342 nan 8.360 nan 0.000 0.432 197 V N 1.303 121.279 119.914 0.103 0.000 2.891 197 V HA 0.665 4.883 4.120 0.163 0.000 0.304 197 V C -1.642 174.517 176.094 0.109 0.000 1.171 197 V CA -0.249 62.112 62.300 0.101 0.000 0.943 197 V CB 2.201 34.077 31.823 0.088 0.000 1.037 197 V HN 0.668 nan 8.190 nan 0.000 0.427 198 S N 5.137 120.911 115.700 0.124 0.000 2.569 198 S HA 0.851 5.419 4.470 0.163 0.000 0.280 198 S C -1.860 172.876 174.600 0.228 0.000 1.111 198 S CA -0.411 57.876 58.200 0.145 0.000 0.887 198 S CB 1.826 65.080 63.200 0.090 0.000 1.095 198 S HN 1.152 nan 8.310 nan 0.000 0.476 199 Y N 1.602 121.944 120.300 0.070 0.000 2.479 199 Y HA 0.443 5.091 4.550 0.163 0.000 0.338 199 Y C -0.918 175.034 175.900 0.086 0.000 1.055 199 Y CA -0.542 57.600 58.100 0.071 0.000 1.023 199 Y CB 1.489 39.994 38.460 0.075 0.000 1.287 199 Y HN 0.766 nan 8.280 nan 0.000 0.447 200 E N 5.031 124.936 120.200 -0.491 0.000 2.167 200 E HA 0.547 4.994 4.350 0.163 0.000 0.284 200 E C -1.900 174.441 176.600 -0.431 0.000 1.016 200 E CA -0.500 55.704 56.400 -0.327 0.000 0.817 200 E CB 1.440 30.982 29.700 -0.263 0.000 1.080 200 E HN 0.510 nan 8.360 nan 0.000 0.397 201 V N 4.494 124.388 119.914 -0.034 0.000 2.851 201 V HA 0.202 4.419 4.120 0.163 0.000 0.307 201 V C -1.587 174.581 176.094 0.125 0.000 1.129 201 V CA -0.881 61.451 62.300 0.053 0.000 0.932 201 V CB 2.130 34.088 31.823 0.225 0.000 1.024 201 V HN 0.791 nan 8.190 nan 0.000 0.426 202 D N 4.513 124.937 120.400 0.040 0.000 2.411 202 D HA 0.186 4.924 4.640 0.163 0.000 0.225 202 D C 1.213 177.463 176.300 -0.083 0.000 1.156 202 D CA 0.305 54.309 54.000 0.007 0.000 0.874 202 D CB 1.830 42.599 40.800 -0.052 0.000 1.034 202 D HN 0.636 nan 8.370 nan 0.000 0.502 203 V N 3.122 122.952 119.914 -0.140 0.000 2.594 203 V HA -0.202 4.016 4.120 0.163 0.000 0.253 203 V C 2.038 177.937 176.094 -0.324 0.000 1.069 203 V CA 1.071 63.235 62.300 -0.227 0.000 1.082 203 V CB -0.611 31.016 31.823 -0.327 0.000 0.680 203 V HN 0.389 nan 8.190 nan 0.000 0.469 204 R N 1.998 122.149 120.500 -0.582 0.000 2.152 204 R HA -0.073 4.364 4.340 0.163 0.000 0.232 204 R C 2.414 178.369 176.300 -0.575 0.000 1.117 204 R CA 1.634 57.035 56.100 -1.165 0.000 0.981 204 R CB -0.529 28.962 30.300 -1.347 0.000 0.870 204 R HN 0.803 nan 8.270 nan 0.000 0.451 205 S N -0.894 114.631 115.700 -0.291 0.000 2.575 205 S HA 0.090 4.657 4.470 0.163 0.000 0.215 205 S C 1.516 176.091 174.600 -0.041 0.000 0.966 205 S CA -0.073 58.051 58.200 -0.126 0.000 0.911 205 S CB 0.611 63.759 63.200 -0.087 0.000 0.780 205 S HN 0.022 nan 8.310 nan 0.000 0.514 206 V N 0.227 120.118 119.914 -0.038 0.000 3.219 206 V HA 0.446 4.663 4.120 0.163 0.000 0.240 206 V C 0.385 176.515 176.094 0.061 0.000 1.222 206 V CA 0.311 62.621 62.300 0.017 0.000 1.181 206 V CB 0.018 31.849 31.823 0.012 0.000 0.941 206 V HN 0.381 nan 8.190 nan 0.000 0.471 207 L N 1.668 122.949 121.223 0.097 0.000 2.323 207 L HA 0.532 4.970 4.340 0.163 0.000 0.265 207 L C -2.479 174.633 176.870 0.403 0.000 1.012 207 L CA -1.915 53.036 54.840 0.184 0.000 0.820 207 L CB 2.384 44.527 42.059 0.141 0.000 1.334 207 L HN 0.016 nan 8.230 nan 0.000 0.427 208 P HA 0.092 nan 4.420 nan 0.000 0.275 208 P C -0.197 177.202 177.300 0.165 0.000 1.266 208 P CA -0.258 63.007 63.100 0.275 0.000 0.793 208 P CB 0.885 32.671 31.700 0.143 0.000 1.074 209 E N -0.378 119.625 120.200 -0.328 0.000 2.085 209 E HA -0.147 4.300 4.350 0.163 0.000 0.194 209 E C -0.075 176.320 176.600 -0.342 0.000 0.994 209 E CA 1.479 57.394 56.400 -0.808 0.000 0.801 209 E CB -0.118 29.130 29.700 -0.754 0.000 0.743 209 E HN 0.475 nan 8.360 nan 0.000 0.453 210 W N 0.688 121.925 121.300 -0.106 0.000 2.529 210 W HA 0.386 5.139 4.660 0.154 0.000 0.321 210 W C -0.232 176.271 176.519 -0.027 0.000 1.047 210 W CA -0.745 56.569 57.345 -0.051 0.000 1.216 210 W CB 1.266 30.651 29.460 -0.125 0.000 1.357 210 W HN -0.235 nan 8.180 nan 0.000 0.489 211 V N 0.201 120.230 119.914 0.191 0.000 3.167 211 V HA 0.705 4.922 4.120 0.163 0.000 0.310 211 V C -0.677 175.437 176.094 0.033 0.000 1.207 211 V CA -1.826 60.519 62.300 0.075 0.000 1.059 211 V CB 2.190 34.018 31.823 0.007 0.000 1.079 211 V HN 0.555 nan 8.190 nan 0.000 0.446 212 R N 0.088 120.546 120.500 -0.069 0.000 2.803 212 R HA 0.861 5.299 4.340 0.163 0.000 0.276 212 R C -1.235 174.885 176.300 -0.301 0.000 0.978 212 R CA -0.578 55.450 56.100 -0.120 0.000 0.939 212 R CB 2.311 32.541 30.300 -0.115 0.000 1.179 212 R HN 1.004 nan 8.270 nan 0.000 0.472 213 V N -1.334 118.401 119.914 -0.298 0.000 2.769 213 V HA 1.022 5.239 4.120 0.163 0.000 0.312 213 V C 0.002 175.847 176.094 -0.414 0.000 1.061 213 V CA -0.369 61.642 62.300 -0.482 0.000 0.931 213 V CB 1.686 33.299 31.823 -0.351 0.000 1.010 213 V HN 0.964 nan 8.190 nan 0.000 0.433 214 G N 1.655 109.914 108.800 -0.902 0.000 2.428 214 G HA2 0.626 4.683 3.960 0.163 0.000 0.305 214 G HA3 0.626 4.683 3.960 0.163 0.000 0.305 214 G C -2.085 172.228 174.900 -0.977 0.000 1.260 214 G CA -0.655 43.992 45.100 -0.755 0.000 0.853 214 G HN 0.717 nan 8.290 nan 0.000 0.480 215 F N -0.101 119.677 119.950 -0.288 0.000 2.577 215 F HA 0.853 5.439 4.527 0.098 0.000 0.318 215 F C 0.451 176.288 175.800 0.062 0.000 1.065 215 F CA -0.757 57.177 58.000 -0.111 0.000 0.929 215 F CB 2.654 41.434 39.000 -0.368 0.000 1.237 215 F HN 0.538 nan 8.300 nan 0.000 0.468 216 S N 0.879 116.645 115.700 0.110 0.000 2.546 216 S HA 0.942 5.510 4.470 0.163 0.000 0.274 216 S C -1.458 173.046 174.600 -0.160 0.000 1.121 216 S CA -0.247 57.886 58.200 -0.113 0.000 0.887 216 S CB 1.527 64.469 63.200 -0.430 0.000 1.094 216 S HN 1.114 nan 8.310 nan 0.000 0.474 217 A N 1.655 124.340 122.820 -0.224 0.000 2.606 217 A HA 1.009 5.426 4.320 0.163 0.000 0.293 217 A C -0.958 176.409 177.584 -0.361 0.000 1.082 217 A CA -0.170 51.632 52.037 -0.393 0.000 0.685 217 A CB 1.126 19.778 19.000 -0.580 0.000 1.284 217 A HN 1.853 nan 8.150 nan 0.000 0.408 218 A N -0.112 122.455 122.820 -0.421 0.000 2.610 218 A HA 0.879 5.297 4.320 0.163 0.000 0.291 218 A C -0.752 176.791 177.584 -0.069 0.000 1.086 218 A CA -0.178 51.745 52.037 -0.191 0.000 0.677 218 A CB 1.215 20.152 19.000 -0.105 0.000 1.278 218 A HN 1.582 nan 8.150 nan 0.000 0.414 219 S N -0.695 115.018 115.700 0.022 0.000 2.571 219 S HA 0.704 5.271 4.470 0.163 0.000 0.284 219 S C 0.525 175.144 174.600 0.032 0.000 1.128 219 S CA 0.007 58.261 58.200 0.091 0.000 0.970 219 S CB 1.797 65.115 63.200 0.196 0.000 1.039 219 S HN 1.479 nan 8.310 nan 0.000 0.485 220 G N 1.135 109.925 108.800 -0.016 0.000 3.223 220 G HA2 0.227 4.285 3.960 0.163 0.000 0.198 220 G HA3 0.227 4.285 3.960 0.163 0.000 0.198 220 G C 0.556 175.447 174.900 -0.015 0.000 1.980 220 G CA -0.061 45.019 45.100 -0.034 0.000 0.828 220 G HN 0.576 nan 8.290 nan 0.000 0.680 221 E N 0.294 120.451 120.200 -0.072 0.000 2.152 221 E HA 0.015 4.463 4.350 0.163 0.000 0.192 221 E C 0.744 177.350 176.600 0.010 0.000 0.983 221 E CA 0.719 57.105 56.400 -0.025 0.000 0.818 221 E CB 0.078 29.743 29.700 -0.058 0.000 0.758 221 E HN 0.256 nan 8.360 nan 0.000 0.467 222 Q N 0.076 119.782 119.800 -0.157 0.000 2.215 222 Q HA 0.400 4.837 4.340 0.163 0.000 0.256 222 Q C -0.358 175.599 176.000 -0.072 0.000 0.972 222 Q CA -0.663 55.002 55.803 -0.230 0.000 0.889 222 Q CB 1.399 29.903 28.738 -0.389 0.000 1.281 222 Q HN 0.051 nan 8.270 nan 0.000 0.456 223 Y N -2.031 118.242 120.300 -0.045 0.000 2.655 223 Y HA 0.679 5.325 4.550 0.160 0.000 0.336 223 Y C -0.742 175.162 175.900 0.007 0.000 1.154 223 Y CA -1.201 56.901 58.100 0.003 0.000 1.055 223 Y CB 1.456 39.919 38.460 0.006 0.000 1.295 223 Y HN 0.590 nan 8.280 nan 0.000 0.465 224 Q N -0.713 119.198 119.800 0.184 0.000 2.721 224 Q HA 0.477 4.914 4.340 0.163 0.000 0.282 224 Q C -1.643 174.326 176.000 -0.052 0.000 0.932 224 Q CA -0.993 54.822 55.803 0.020 0.000 0.816 224 Q CB 1.849 30.520 28.738 -0.112 0.000 1.506 224 Q HN 0.894 nan 8.270 nan 0.000 0.399 225 T N -0.919 113.602 114.554 -0.056 0.000 2.910 225 T HA 0.487 4.935 4.350 0.163 0.000 0.293 225 T C -0.660 173.933 174.700 -0.179 0.000 1.015 225 T CA -0.265 61.827 62.100 -0.014 0.000 1.094 225 T CB 0.384 69.274 68.868 0.037 0.000 0.968 225 T HN 0.604 nan 8.240 nan 0.000 0.521 226 H N 0.431 119.542 119.070 0.068 0.000 2.866 226 H HA 0.428 5.089 4.556 0.176 0.000 0.287 226 H C -0.453 174.890 175.328 0.025 0.000 1.106 226 H CA -0.546 55.532 56.048 0.051 0.000 1.396 226 H CB 0.903 30.661 29.762 -0.007 0.000 1.469 226 H HN 0.660 nan 8.280 nan 0.000 0.500 227 T N 3.957 118.601 114.554 0.150 0.000 2.770 227 T HA 0.193 4.640 4.350 0.163 0.000 0.297 227 T C -0.128 174.634 174.700 0.104 0.000 0.997 227 T CA -0.662 61.499 62.100 0.101 0.000 0.949 227 T CB 0.602 69.534 68.868 0.107 0.000 0.941 227 T HN 0.220 nan 8.240 nan 0.000 0.457 228 L N 3.962 125.163 121.223 -0.037 0.000 2.278 228 L HA 0.368 4.806 4.340 0.163 0.000 0.287 228 L C 0.968 177.886 176.870 0.080 0.000 1.072 228 L CA 0.358 55.136 54.840 -0.104 0.000 0.819 228 L CB 0.413 42.174 42.059 -0.497 0.000 1.176 228 L HN 0.627 nan 8.230 nan 0.000 0.435 229 E N 1.885 122.217 120.200 0.221 0.000 2.251 229 E HA 0.134 4.582 4.350 0.163 0.000 0.194 229 E C -0.143 176.697 176.600 0.401 0.000 0.964 229 E CA 0.603 57.181 56.400 0.297 0.000 0.868 229 E CB 0.359 30.175 29.700 0.193 0.000 0.828 229 E HN 0.739 nan 8.360 nan 0.000 0.481 230 S N -0.828 115.127 115.700 0.424 0.000 2.588 230 S HA 0.543 5.110 4.470 0.163 0.000 0.269 230 S C -2.115 172.819 174.600 0.557 0.000 1.157 230 S CA -1.067 57.349 58.200 0.360 0.000 0.824 230 S CB 1.725 65.055 63.200 0.217 0.000 1.126 230 S HN 0.210 nan 8.310 nan 0.000 0.464 231 W N 1.891 123.368 121.300 0.294 0.000 4.020 231 W HA 0.618 5.396 4.660 0.197 0.000 0.293 231 W C -1.660 175.105 176.519 0.409 0.000 1.236 231 W CA -0.117 57.488 57.345 0.433 0.000 1.265 231 W CB 1.232 31.029 29.460 0.562 0.000 1.248 231 W HN 1.313 nan 8.180 nan 0.000 0.501 232 S N 4.994 120.853 115.700 0.265 0.000 2.536 232 S HA 0.880 5.448 4.470 0.163 0.000 0.287 232 S C -1.608 172.833 174.600 -0.264 0.000 1.101 232 S CA -0.590 57.544 58.200 -0.111 0.000 0.950 232 S CB 2.419 65.599 63.200 -0.032 0.000 1.056 232 S HN 0.686 nan 8.310 nan 0.000 0.481 233 F N 1.273 120.687 119.950 -0.893 0.000 2.591 233 F HA 0.747 5.386 4.527 0.186 0.000 0.309 233 F C -0.715 174.681 175.800 -0.674 0.000 1.098 233 F CA -0.006 57.507 58.000 -0.811 0.000 0.937 233 F CB 2.303 40.531 39.000 -1.287 0.000 1.250 233 F HN 0.860 nan 8.300 nan 0.000 0.447 234 T N 3.148 117.082 114.554 -1.035 0.000 3.041 234 T HA 0.670 5.117 4.350 0.163 0.000 0.321 234 T C -1.775 172.538 174.700 -0.646 0.000 1.184 234 T CA -0.286 61.450 62.100 -0.607 0.000 1.050 234 T CB 1.034 69.705 68.868 -0.328 0.000 1.159 234 T HN 1.003 nan 8.240 nan 0.000 0.469 235 S N 2.380 117.920 115.700 -0.267 0.000 2.536 235 S HA 0.833 5.401 4.470 0.163 0.000 0.271 235 S C -1.128 173.478 174.600 0.011 0.000 1.134 235 S CA -0.733 57.435 58.200 -0.054 0.000 0.897 235 S CB 2.060 65.342 63.200 0.136 0.000 1.094 235 S HN 0.745 nan 8.310 nan 0.000 0.473 236 T N 2.793 117.358 114.554 0.018 0.000 3.032 236 T HA 0.408 4.855 4.350 0.163 0.000 0.312 236 T C -0.571 174.112 174.700 -0.028 0.000 1.078 236 T CA -0.661 61.433 62.100 -0.010 0.000 1.028 236 T CB 0.942 69.791 68.868 -0.032 0.000 1.091 236 T HN 0.679 nan 8.240 nan 0.000 0.457 237 L N 3.566 124.743 121.223 -0.077 0.000 2.410 237 L HA 0.403 4.840 4.340 0.163 0.000 0.273 237 L C -0.785 175.972 176.870 -0.189 0.000 1.144 237 L CA -0.421 54.334 54.840 -0.143 0.000 0.863 237 L CB 0.251 42.169 42.059 -0.234 0.000 1.140 237 L HN 0.362 nan 8.230 nan 0.000 0.463 238 L N 3.417 124.535 121.223 -0.175 0.000 2.333 238 L HA 0.460 4.897 4.340 0.163 0.000 0.263 238 L C -0.535 176.210 176.870 -0.209 0.000 1.014 238 L CA -0.427 54.297 54.840 -0.193 0.000 0.820 238 L CB 1.417 43.429 42.059 -0.078 0.000 1.352 238 L HN 0.168 nan 8.230 nan 0.000 0.421 239 Y N 0.001 120.297 120.300 -0.006 0.000 2.346 239 Y HA 0.509 5.158 4.550 0.165 0.000 0.330 239 Y C 0.467 176.362 175.900 -0.009 0.000 1.178 239 Y CA -0.054 58.045 58.100 -0.002 0.000 1.331 239 Y CB 1.012 39.470 38.460 -0.003 0.000 1.253 239 Y HN 0.425 nan 8.280 nan 0.000 0.529 240 T N 2.404 117.059 114.554 0.168 0.000 2.881 240 T HA 0.861 5.308 4.350 0.163 0.000 0.290 240 T C -0.850 173.890 174.700 0.068 0.000 1.000 240 T CA -0.602 61.546 62.100 0.079 0.000 0.978 240 T CB 1.432 70.325 68.868 0.042 0.000 0.997 240 T HN 0.846 nan 8.240 nan 0.000 0.443 241 A N 0.000 122.840 122.820 0.034 0.000 2.254 241 A HA 0.000 4.418 4.320 0.163 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 19.098 19.000 0.163 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486