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 1be3_1_D DATA FIRST_RESID 1 DATA SEQUENCE SDLELHPPSY PWSHRGLLSS LDHTSIRRGF QVYKQVCSSC HSMDYVAYRH DATA SEQUENCE LVGVCYTEDE AKALAEEVEV QDGPNEDGEM FMRPGKLSDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVRAR HGGEDYVFSL LTGYCEPPTG VSLREGLYFN DATA SEQUENCE PYFPGQAIGM APPIYNEVLE FDDGTPATMS QVAKDVCTFL RWAAEPEHDH DATA SEQUENCE RKRMGLKMLL MMGLLLPLVY AMKRHKWSVL KSRKLAYRPP K 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.622 174.600 0.036 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.214 63.200 0.022 0.000 0.593 2 D N 2.229 122.656 120.400 0.045 0.000 2.193 2 D HA 0.348 4.988 4.640 0.000 0.000 0.244 2 D C 0.486 176.821 176.300 0.058 0.000 1.064 2 D CA -0.326 53.708 54.000 0.057 0.000 0.845 2 D CB 1.179 42.022 40.800 0.072 0.000 1.148 2 D HN 0.387 nan 8.370 nan 0.000 0.464 3 L N 1.874 123.136 121.223 0.065 0.000 2.516 3 L HA -0.005 4.335 4.340 0.000 0.000 0.288 3 L C 1.024 177.953 176.870 0.099 0.000 1.246 3 L CA 0.616 55.505 54.840 0.082 0.000 0.844 3 L CB -0.041 42.067 42.059 0.081 0.000 1.106 3 L HN 0.411 nan 8.230 nan 0.000 0.509 4 E N 2.204 122.496 120.200 0.154 0.000 2.187 4 E HA 0.310 4.660 4.350 0.000 0.000 0.268 4 E C -0.612 176.195 176.600 0.344 0.000 0.896 4 E CA -0.813 55.712 56.400 0.208 0.000 0.766 4 E CB 2.039 31.830 29.700 0.151 0.000 1.142 4 E HN 0.414 nan 8.360 nan 0.000 0.408 5 L N 4.271 125.646 121.223 0.253 0.000 2.955 5 L HA 0.039 4.379 4.340 0.000 0.000 0.238 5 L C 1.483 178.626 176.870 0.456 0.000 1.359 5 L CA -0.067 54.914 54.840 0.237 0.000 1.214 5 L CB -0.635 41.425 42.059 0.002 0.000 1.600 5 L HN 0.646 nan 8.230 nan 0.000 0.442 6 H N -1.699 117.562 119.070 0.318 0.000 2.518 6 H HA -0.005 4.551 4.556 0.000 0.000 0.289 6 H C -1.084 174.367 175.328 0.206 0.000 1.051 6 H CA 0.098 56.318 56.048 0.285 0.000 1.280 6 H CB -1.518 28.383 29.762 0.232 0.000 1.380 6 H HN 0.342 nan 8.280 nan 0.000 0.566 7 P HA -0.085 nan 4.420 nan 0.000 0.218 7 P C -1.548 175.737 177.300 -0.025 0.000 1.147 7 P CA 0.975 63.976 63.100 -0.165 0.000 0.827 7 P CB -1.281 30.320 31.700 -0.166 0.000 0.778 8 P HA -0.104 nan 4.420 nan 0.000 0.263 8 P C -0.164 177.154 177.300 0.031 0.000 1.145 8 P CA 1.348 64.451 63.100 0.004 0.000 0.755 8 P CB 0.155 31.889 31.700 0.056 0.000 0.746 9 S N 2.220 117.881 115.700 -0.065 0.000 2.300 9 S HA 0.187 4.657 4.470 0.000 0.000 0.172 9 S C -0.508 174.027 174.600 -0.109 0.000 1.484 9 S CA -0.419 57.773 58.200 -0.014 0.000 1.265 9 S CB -0.520 62.662 63.200 -0.031 0.000 1.313 9 S HN 0.259 nan 8.310 nan 0.000 0.387 10 Y N 3.936 124.272 120.300 0.060 0.000 2.802 10 Y HA 0.050 4.600 4.550 0.000 0.000 0.333 10 Y C -1.777 173.843 175.900 -0.466 0.000 1.244 10 Y CA -1.002 56.967 58.100 -0.218 0.000 1.558 10 Y CB 0.037 38.300 38.460 -0.329 0.000 1.233 10 Y HN 0.347 nan 8.280 nan 0.000 0.547 11 P HA -0.155 nan 4.420 nan 0.000 0.264 11 P C -0.869 176.024 177.300 -0.678 0.000 1.173 11 P CA 0.685 63.577 63.100 -0.346 0.000 0.761 11 P CB 0.429 31.969 31.700 -0.266 0.000 0.794 12 W N -0.117 121.084 121.300 -0.165 0.000 2.988 12 W HA 0.266 4.926 4.660 0.000 0.000 0.355 12 W C 1.101 177.430 176.519 -0.317 0.000 1.233 12 W CA -0.432 56.715 57.345 -0.330 0.000 1.176 12 W CB 0.732 29.822 29.460 -0.617 0.000 1.477 12 W HN 0.281 nan 8.180 nan 0.000 0.582 13 S N -0.716 114.948 115.700 -0.060 0.000 2.517 13 S HA -0.042 4.428 4.470 0.000 0.000 0.214 13 S C 0.447 175.066 174.600 0.031 0.000 0.991 13 S CA 0.654 58.858 58.200 0.006 0.000 0.906 13 S CB -0.367 62.889 63.200 0.093 0.000 0.789 13 S HN 0.568 nan 8.310 nan 0.000 0.513 14 H N -0.492 118.656 119.070 0.130 0.000 2.549 14 H HA 0.479 5.035 4.556 0.000 0.000 0.253 14 H C 1.246 176.645 175.328 0.118 0.000 1.170 14 H CA -0.636 55.470 56.048 0.097 0.000 0.943 14 H CB -0.247 29.507 29.762 -0.014 0.000 1.849 14 H HN 0.270 nan 8.280 nan 0.000 0.603 15 R N 1.214 121.719 120.500 0.009 0.000 2.153 15 R HA 0.061 4.401 4.340 0.000 0.000 0.218 15 R C 0.846 177.194 176.300 0.081 0.000 1.072 15 R CA 0.697 56.837 56.100 0.066 0.000 0.990 15 R CB 0.165 30.510 30.300 0.076 0.000 0.889 15 R HN 0.340 nan 8.270 nan 0.000 0.452 16 G N 0.062 108.906 108.800 0.073 0.000 2.476 16 G HA2 0.174 4.134 3.960 0.000 0.000 0.269 16 G HA3 0.174 4.134 3.960 0.000 0.000 0.269 16 G C 0.861 175.794 174.900 0.056 0.000 1.195 16 G CA -0.688 44.444 45.100 0.054 0.000 0.843 16 G HN 0.077 nan 8.290 nan 0.000 0.545 17 L N 0.553 121.792 121.223 0.028 0.000 2.013 17 L HA -0.149 4.191 4.340 0.000 0.000 0.212 17 L C 2.593 179.461 176.870 -0.002 0.000 1.073 17 L CA 1.368 56.212 54.840 0.007 0.000 0.753 17 L CB -0.333 41.724 42.059 -0.003 0.000 0.890 17 L HN 0.507 nan 8.230 nan 0.000 0.432 18 L N -1.439 119.788 121.223 0.008 0.000 2.446 18 L HA 0.051 4.391 4.340 0.000 0.000 0.219 18 L C 1.067 177.953 176.870 0.027 0.000 1.116 18 L CA -0.250 54.592 54.840 0.004 0.000 0.844 18 L CB -0.220 41.840 42.059 0.002 0.000 0.970 18 L HN 0.055 nan 8.230 nan 0.000 0.457 19 S N 1.086 116.822 115.700 0.060 0.000 2.525 19 S HA 0.151 4.621 4.470 0.000 0.000 0.285 19 S C 0.476 175.189 174.600 0.187 0.000 1.283 19 S CA -0.209 58.056 58.200 0.108 0.000 1.072 19 S CB 0.701 63.971 63.200 0.116 0.000 0.867 19 S HN 0.433 nan 8.310 nan 0.000 0.492 20 S N 3.796 119.598 115.700 0.169 0.000 2.704 20 S HA 0.614 5.085 4.470 0.000 0.000 0.305 20 S C -0.164 174.523 174.600 0.146 0.000 1.107 20 S CA -1.078 57.254 58.200 0.221 0.000 0.993 20 S CB 0.416 63.678 63.200 0.104 0.000 1.110 20 S HN 0.559 nan 8.310 nan 0.000 0.534 21 L N 1.812 123.056 121.223 0.034 0.000 2.485 21 L HA 0.188 4.528 4.340 0.000 0.000 0.275 21 L C 0.229 176.955 176.870 -0.240 0.000 1.207 21 L CA 0.007 54.732 54.840 -0.192 0.000 0.855 21 L CB 0.257 42.145 42.059 -0.286 0.000 1.114 21 L HN 0.770 nan 8.230 nan 0.000 0.485 22 D N 2.213 122.518 120.400 -0.159 0.000 2.441 22 D HA 0.047 4.687 4.640 0.000 0.000 0.221 22 D C 1.272 177.465 176.300 -0.179 0.000 1.156 22 D CA -0.234 53.684 54.000 -0.137 0.000 0.896 22 D CB 0.467 41.257 40.800 -0.017 0.000 1.028 22 D HN 0.381 nan 8.370 nan 0.000 0.509 23 H N 2.019 121.064 119.070 -0.041 0.000 2.387 23 H HA -0.117 4.439 4.556 0.000 0.000 0.299 23 H C 1.453 176.720 175.328 -0.101 0.000 1.099 23 H CA 1.487 57.483 56.048 -0.087 0.000 1.315 23 H CB -0.211 29.489 29.762 -0.104 0.000 1.380 23 H HN 0.393 nan 8.280 nan 0.000 0.513 24 T N 0.439 115.010 114.554 0.028 0.000 2.624 24 T HA -0.244 4.106 4.350 0.000 0.000 0.268 24 T C 2.332 176.990 174.700 -0.070 0.000 1.041 24 T CA 2.001 64.073 62.100 -0.048 0.000 1.159 24 T CB -0.458 68.379 68.868 -0.053 0.000 0.863 24 T HN 0.392 nan 8.240 nan 0.000 0.434 25 S N 0.408 116.078 115.700 -0.050 0.000 2.374 25 S HA -0.112 4.358 4.470 0.000 0.000 0.227 25 S C 2.051 176.660 174.600 0.015 0.000 1.037 25 S CA 1.197 59.377 58.200 -0.034 0.000 1.024 25 S CB -0.575 62.632 63.200 0.013 0.000 0.861 25 S HN 0.467 nan 8.310 nan 0.000 0.456 26 I N 0.996 121.577 120.570 0.018 0.000 2.127 26 I HA -0.236 3.934 4.170 0.000 0.000 0.241 26 I C 2.834 179.042 176.117 0.151 0.000 1.075 26 I CA 1.782 63.126 61.300 0.073 0.000 1.334 26 I CB -0.362 37.595 38.000 -0.072 0.000 1.040 26 I HN 0.378 nan 8.210 nan 0.000 0.405 27 R N 0.792 121.312 120.500 0.033 0.000 2.103 27 R HA -0.246 4.094 4.340 0.000 0.000 0.234 27 R C 2.480 178.860 176.300 0.134 0.000 1.132 27 R CA 1.942 58.055 56.100 0.022 0.000 0.925 27 R CB -0.252 29.946 30.300 -0.169 0.000 0.842 27 R HN 0.217 nan 8.270 nan 0.000 0.430 28 R N -0.822 119.666 120.500 -0.021 0.000 2.132 28 R HA -0.172 4.168 4.340 0.000 0.000 0.233 28 R C 2.413 178.809 176.300 0.159 0.000 1.125 28 R CA 1.831 57.835 56.100 -0.160 0.000 0.914 28 R CB -1.083 28.838 30.300 -0.632 0.000 0.845 28 R HN 0.532 nan 8.270 nan 0.000 0.431 29 G N 0.168 109.036 108.800 0.114 0.000 2.532 29 G HA2 -0.314 3.646 3.960 0.000 0.000 0.222 29 G HA3 -0.314 3.646 3.960 0.000 0.000 0.222 29 G C 1.197 176.103 174.900 0.010 0.000 1.102 29 G CA 0.711 45.920 45.100 0.182 0.000 0.742 29 G HN 0.295 nan 8.290 nan 0.000 0.577 30 F N 0.908 120.708 119.950 -0.249 0.000 2.084 30 F HA -0.029 4.498 4.527 0.000 0.000 0.296 30 F C 2.841 178.439 175.800 -0.337 0.000 1.111 30 F CA 1.705 59.264 58.000 -0.734 0.000 1.224 30 F CB -0.193 38.595 39.000 -0.353 0.000 0.991 30 F HN 0.065 nan 8.300 nan 0.000 0.471 31 Q N 0.491 120.308 119.800 0.029 0.000 2.045 31 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 31 Q C 2.536 178.432 176.000 -0.175 0.000 0.991 31 Q CA 2.007 57.786 55.803 -0.039 0.000 0.851 31 Q CB -1.183 27.668 28.738 0.189 0.000 0.911 31 Q HN 0.390 nan 8.270 nan 0.000 0.418 32 V N 0.786 120.692 119.914 -0.015 0.000 2.250 32 V HA -0.329 3.791 4.120 0.000 0.000 0.253 32 V C 2.161 178.152 176.094 -0.171 0.000 1.065 32 V CA 2.423 64.692 62.300 -0.052 0.000 1.039 32 V CB -0.998 30.881 31.823 0.093 0.000 0.647 32 V HN 0.396 nan 8.190 nan 0.000 0.446 33 Y N 1.199 121.299 120.300 -0.334 0.000 2.145 33 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 33 Y C 2.663 178.323 175.900 -0.400 0.000 1.145 33 Y CA 2.385 60.285 58.100 -0.333 0.000 1.148 33 Y CB -0.373 37.855 38.460 -0.386 0.000 0.981 33 Y HN 0.140 nan 8.280 nan 0.000 0.507 34 K N -0.447 119.441 120.400 -0.854 0.000 2.097 34 K HA -0.203 4.117 4.320 0.000 0.000 0.206 34 K C 1.796 178.056 176.600 -0.566 0.000 1.049 34 K CA 1.826 57.611 56.287 -0.836 0.000 0.933 34 K CB 0.020 32.108 32.500 -0.686 0.000 0.717 34 K HN 0.412 nan 8.250 nan 0.000 0.442 35 Q N -0.117 119.429 119.800 -0.423 0.000 2.178 35 Q HA 0.004 4.344 4.340 0.000 0.000 0.195 35 Q C 2.266 178.094 176.000 -0.286 0.000 0.960 35 Q CA 0.873 56.491 55.803 -0.308 0.000 0.843 35 Q CB -0.197 28.389 28.738 -0.253 0.000 0.927 35 Q HN 0.129 nan 8.270 nan 0.000 0.487 36 V N -0.090 119.661 119.914 -0.271 0.000 2.667 36 V HA -0.165 3.955 4.120 0.000 0.000 0.252 36 V C 2.005 177.975 176.094 -0.207 0.000 1.065 36 V CA 1.225 63.398 62.300 -0.212 0.000 1.083 36 V CB -0.106 31.613 31.823 -0.175 0.000 0.692 36 V HN 0.299 nan 8.190 nan 0.000 0.468 37 C N -0.748 118.365 119.300 -0.312 0.000 2.426 37 C HA 0.051 4.511 4.460 0.000 0.000 0.436 37 C C 3.094 177.858 174.990 -0.376 0.000 1.380 37 C CA 0.476 59.344 59.018 -0.251 0.000 2.446 37 C CB -0.222 27.497 27.740 -0.035 0.000 2.794 37 C HN 0.672 nan 8.230 nan 0.000 0.559 38 S N 2.663 117.883 115.700 -0.799 0.000 2.432 38 S HA -0.314 4.156 4.470 0.000 0.000 0.243 38 S C 1.725 176.153 174.600 -0.287 0.000 1.069 38 S CA 2.350 60.165 58.200 -0.642 0.000 1.047 38 S CB -1.224 61.572 63.200 -0.674 0.000 0.854 38 S HN 0.814 nan 8.310 nan 0.000 0.474 39 S N 1.687 117.227 115.700 -0.267 0.000 2.365 39 S HA -0.207 4.263 4.470 0.000 0.000 0.225 39 S C 2.072 176.555 174.600 -0.196 0.000 1.039 39 S CA 1.449 59.518 58.200 -0.219 0.000 1.033 39 S CB -1.457 61.637 63.200 -0.178 0.000 0.887 39 S HN 0.939 nan 8.310 nan 0.000 0.447 40 C N -0.828 118.399 119.300 -0.122 0.000 2.937 40 C HA 0.503 4.963 4.460 0.000 0.000 0.426 40 C C 0.679 175.747 174.990 0.130 0.000 1.321 40 C CA -0.939 58.097 59.018 0.029 0.000 2.082 40 C CB -1.021 26.699 27.740 -0.034 0.000 2.834 40 C HN 0.501 nan 8.230 nan 0.000 0.593 41 H N 2.486 121.659 119.070 0.172 0.000 2.458 41 H HA 0.570 5.126 4.556 0.000 0.000 0.330 41 H C 0.153 175.650 175.328 0.281 0.000 1.111 41 H CA 0.083 56.262 56.048 0.219 0.000 1.245 41 H CB 1.537 31.439 29.762 0.232 0.000 1.456 41 H HN 0.420 nan 8.280 nan 0.000 0.488 42 S N 2.041 117.966 115.700 0.375 0.000 2.738 42 S HA 0.578 5.048 4.470 0.000 0.000 0.284 42 S C 0.402 175.163 174.600 0.268 0.000 1.146 42 S CA -0.986 57.411 58.200 0.328 0.000 0.997 42 S CB 1.599 64.932 63.200 0.222 0.000 1.081 42 S HN 0.581 nan 8.310 nan 0.000 0.553 43 M N 1.286 121.040 119.600 0.257 0.000 2.151 43 M HA 0.217 4.697 4.480 0.000 0.000 0.229 43 M C -0.525 175.803 176.300 0.046 0.000 1.029 43 M CA -0.213 55.166 55.300 0.132 0.000 0.765 43 M CB 1.074 33.746 32.600 0.121 0.000 1.969 43 M HN 0.745 nan 8.290 nan 0.000 0.352 44 D N 0.510 120.834 120.400 -0.126 0.000 2.117 44 D HA -0.136 4.504 4.640 0.000 0.000 0.197 44 D C 0.915 176.898 176.300 -0.528 0.000 0.987 44 D CA 2.002 55.780 54.000 -0.370 0.000 0.829 44 D CB 0.269 40.685 40.800 -0.640 0.000 0.961 44 D HN 0.542 nan 8.370 nan 0.000 0.460 45 Y N 0.509 120.790 120.300 -0.031 0.000 2.583 45 Y HA 0.060 4.610 4.550 0.000 0.000 0.293 45 Y C 0.924 176.917 175.900 0.155 0.000 1.157 45 Y CA -0.106 57.980 58.100 -0.024 0.000 1.315 45 Y CB -0.062 38.365 38.460 -0.055 0.000 1.021 45 Y HN -0.281 nan 8.280 nan 0.000 0.536 46 V N 1.660 121.614 119.914 0.068 0.000 2.405 46 V HA 0.415 4.535 4.120 0.000 0.000 0.264 46 V C 0.650 176.488 176.094 -0.427 0.000 1.048 46 V CA -0.817 61.322 62.300 -0.268 0.000 0.966 46 V CB -0.302 31.106 31.823 -0.692 0.000 1.015 46 V HN 0.307 nan 8.190 nan 0.000 0.477 47 A N 4.236 126.803 122.820 -0.422 0.000 2.301 47 A HA 0.513 4.833 4.320 0.000 0.000 0.287 47 A C 0.274 177.596 177.584 -0.437 0.000 1.274 47 A CA -0.205 51.471 52.037 -0.602 0.000 0.865 47 A CB 0.186 18.782 19.000 -0.674 0.000 1.324 47 A HN 0.720 nan 8.150 nan 0.000 0.508 48 Y N 0.146 120.321 120.300 -0.209 0.000 2.477 48 Y HA 0.067 4.617 4.550 0.000 0.000 0.303 48 Y C 1.628 177.286 175.900 -0.404 0.000 1.202 48 Y CA 0.503 58.561 58.100 -0.071 0.000 1.282 48 Y CB -0.138 38.425 38.460 0.173 0.000 1.071 48 Y HN 0.560 nan 8.280 nan 0.000 0.510 49 R N 0.169 120.489 120.500 -0.299 0.000 4.045 49 R HA -0.006 4.334 4.340 0.000 0.000 0.174 49 R C -0.292 175.913 176.300 -0.157 0.000 1.805 49 R CA 0.396 56.389 56.100 -0.178 0.000 1.368 49 R CB -0.761 29.489 30.300 -0.084 0.000 1.362 49 R HN 0.429 nan 8.270 nan 0.000 0.777 50 H N 1.601 120.728 119.070 0.095 0.000 2.604 50 H HA 0.041 4.597 4.556 0.000 0.000 0.273 50 H C 1.922 177.281 175.328 0.051 0.000 0.971 50 H CA 0.409 56.468 56.048 0.020 0.000 1.249 50 H CB 0.119 29.828 29.762 -0.089 0.000 1.449 50 H HN 0.268 nan 8.280 nan 0.000 0.512 51 L N 0.581 121.912 121.223 0.181 0.000 2.169 51 L HA -0.312 4.028 4.340 0.000 0.000 0.244 51 L C 2.283 179.189 176.870 0.061 0.000 1.122 51 L CA 2.099 57.018 54.840 0.132 0.000 0.848 51 L CB -1.338 40.770 42.059 0.083 0.000 0.953 51 L HN 0.068 nan 8.230 nan 0.000 0.447 52 V N -0.563 119.378 119.914 0.046 0.000 3.052 52 V HA 0.045 4.165 4.120 0.000 0.000 0.254 52 V C 2.313 178.388 176.094 -0.030 0.000 1.100 52 V CA 1.307 63.602 62.300 -0.008 0.000 1.112 52 V CB -0.161 31.674 31.823 0.020 0.000 0.738 52 V HN 0.605 nan 8.190 nan 0.000 0.469 53 G N -0.339 108.508 108.800 0.078 0.000 2.623 53 G HA2 0.015 3.975 3.960 0.000 0.000 0.214 53 G HA3 0.015 3.975 3.960 0.000 0.000 0.214 53 G C 1.128 176.024 174.900 -0.006 0.000 1.138 53 G CA 1.039 46.251 45.100 0.187 0.000 0.794 53 G HN 0.432 nan 8.290 nan 0.000 0.535 54 V N -1.462 118.405 119.914 -0.078 0.000 3.398 54 V HA 0.183 4.303 4.120 0.000 0.000 0.298 54 V C 1.470 177.419 176.094 -0.241 0.000 1.496 54 V CA 0.073 62.294 62.300 -0.132 0.000 1.044 54 V CB 0.249 32.056 31.823 -0.028 0.000 0.880 54 V HN 0.351 nan 8.190 nan 0.000 0.443 55 C N 0.111 119.259 119.300 -0.255 0.000 4.593 55 C HA -0.234 4.226 4.460 0.000 0.000 0.263 55 C C 0.624 175.458 174.990 -0.260 0.000 1.378 55 C CA -0.078 58.773 59.018 -0.279 0.000 1.666 55 C CB -2.429 25.121 27.740 -0.317 0.000 1.603 55 C HN 0.608 nan 8.230 nan 0.000 0.704 56 Y N 1.386 121.632 120.300 -0.089 0.000 2.335 56 Y HA 0.374 4.925 4.550 0.000 0.000 0.331 56 Y C 1.374 177.260 175.900 -0.022 0.000 1.094 56 Y CA 0.822 58.888 58.100 -0.057 0.000 1.253 56 Y CB 0.574 38.997 38.460 -0.062 0.000 1.203 56 Y HN 0.227 nan 8.280 nan 0.000 0.508 57 T N 2.110 116.752 114.554 0.147 0.000 2.734 57 T HA -0.081 4.269 4.350 0.000 0.000 0.314 57 T C 1.457 176.219 174.700 0.104 0.000 1.057 57 T CA -0.254 61.900 62.100 0.091 0.000 1.047 57 T CB 0.501 69.408 68.868 0.064 0.000 0.991 57 T HN 0.821 nan 8.240 nan 0.000 0.540 58 E N 0.225 120.465 120.200 0.067 0.000 2.077 58 E HA -0.196 4.154 4.350 0.000 0.000 0.193 58 E C 1.178 177.807 176.600 0.050 0.000 0.989 58 E CA 1.327 57.760 56.400 0.056 0.000 0.800 58 E CB 0.063 29.785 29.700 0.036 0.000 0.746 58 E HN 0.504 nan 8.360 nan 0.000 0.452 59 D N 0.108 120.535 120.400 0.045 0.000 2.183 59 D HA -0.133 4.507 4.640 0.000 0.000 0.203 59 D C 1.707 178.035 176.300 0.047 0.000 0.969 59 D CA 0.653 54.675 54.000 0.036 0.000 0.842 59 D CB -0.199 40.619 40.800 0.029 0.000 0.957 59 D HN 0.320 nan 8.370 nan 0.000 0.484 60 E N 0.713 120.958 120.200 0.076 0.000 2.007 60 E HA -0.136 4.214 4.350 0.000 0.000 0.194 60 E C 1.982 178.625 176.600 0.070 0.000 0.999 60 E CA 1.133 57.598 56.400 0.108 0.000 0.811 60 E CB 0.007 29.828 29.700 0.203 0.000 0.762 60 E HN 0.140 nan 8.360 nan 0.000 0.450 61 A N 1.051 123.922 122.820 0.085 0.000 2.015 61 A HA -0.167 4.153 4.320 0.000 0.000 0.219 61 A C 2.032 179.652 177.584 0.060 0.000 1.163 61 A CA 1.546 53.624 52.037 0.068 0.000 0.646 61 A CB -0.432 18.672 19.000 0.174 0.000 0.806 61 A HN 0.235 nan 8.150 nan 0.000 0.448 62 K N 0.059 120.483 120.400 0.040 0.000 2.001 62 K HA -0.166 4.154 4.320 0.000 0.000 0.214 62 K C 2.133 178.714 176.600 -0.031 0.000 1.050 62 K CA 1.581 57.867 56.287 -0.001 0.000 0.934 62 K CB -0.412 32.089 32.500 0.002 0.000 0.718 62 K HN 0.329 nan 8.250 nan 0.000 0.443 63 A N 1.065 123.877 122.820 -0.013 0.000 1.940 63 A HA -0.159 4.161 4.320 0.000 0.000 0.219 63 A C 2.125 179.687 177.584 -0.036 0.000 1.176 63 A CA 1.530 53.554 52.037 -0.022 0.000 0.631 63 A CB -0.629 18.369 19.000 -0.002 0.000 0.814 63 A HN 0.438 nan 8.150 nan 0.000 0.446 64 L N -0.658 120.550 121.223 -0.025 0.000 2.093 64 L HA -0.059 4.281 4.340 0.000 0.000 0.208 64 L C 2.745 179.589 176.870 -0.044 0.000 1.085 64 L CA 1.773 56.607 54.840 -0.009 0.000 0.755 64 L CB -0.384 41.657 42.059 -0.029 0.000 0.904 64 L HN 0.352 nan 8.230 nan 0.000 0.435 65 A N -0.639 122.085 122.820 -0.161 0.000 1.873 65 A HA -0.205 4.115 4.320 0.000 0.000 0.215 65 A C 2.112 179.429 177.584 -0.445 0.000 1.186 65 A CA 1.704 53.343 52.037 -0.662 0.000 0.616 65 A CB -0.578 18.137 19.000 -0.474 0.000 0.823 65 A HN 0.580 nan 8.150 nan 0.000 0.442 66 E N 0.229 120.298 120.200 -0.219 0.000 2.058 66 E HA -0.258 4.092 4.350 0.000 0.000 0.194 66 E C 1.970 178.499 176.600 -0.119 0.000 0.997 66 E CA 1.558 57.871 56.400 -0.145 0.000 0.801 66 E CB -0.344 29.306 29.700 -0.084 0.000 0.746 66 E HN 0.947 nan 8.360 nan 0.000 0.450 67 E N 1.057 121.199 120.200 -0.097 0.000 2.106 67 E HA -0.127 4.223 4.350 0.000 0.000 0.192 67 E C 2.153 178.710 176.600 -0.071 0.000 0.984 67 E CA 1.240 57.600 56.400 -0.067 0.000 0.806 67 E CB -0.316 29.356 29.700 -0.046 0.000 0.750 67 E HN 0.045 nan 8.360 nan 0.000 0.458 68 V N 2.662 122.517 119.914 -0.099 0.000 2.515 68 V HA -0.248 3.873 4.120 0.000 0.000 0.250 68 V C 2.448 178.503 176.094 -0.064 0.000 1.058 68 V CA 2.166 64.433 62.300 -0.056 0.000 1.064 68 V CB -0.953 30.898 31.823 0.046 0.000 0.675 68 V HN 0.463 nan 8.190 nan 0.000 0.461 69 E N 0.011 120.140 120.200 -0.119 0.000 2.285 69 E HA -0.090 4.260 4.350 0.000 0.000 0.194 69 E C 2.188 178.757 176.600 -0.053 0.000 0.997 69 E CA 0.967 57.323 56.400 -0.075 0.000 0.845 69 E CB -0.132 29.511 29.700 -0.095 0.000 0.782 69 E HN 0.406 nan 8.360 nan 0.000 0.491 70 V N 1.594 121.475 119.914 -0.054 0.000 2.379 70 V HA -0.251 3.869 4.120 0.000 0.000 0.245 70 V C 2.545 178.622 176.094 -0.029 0.000 1.044 70 V CA 2.431 64.709 62.300 -0.037 0.000 1.036 70 V CB 0.050 31.852 31.823 -0.034 0.000 0.664 70 V HN 0.406 nan 8.190 nan 0.000 0.453 71 Q N -1.338 118.443 119.800 -0.032 0.000 2.204 71 Q HA -0.140 4.200 4.340 0.000 0.000 0.198 71 Q C 1.715 177.699 176.000 -0.026 0.000 0.946 71 Q CA 1.585 57.370 55.803 -0.030 0.000 0.859 71 Q CB -0.043 28.673 28.738 -0.037 0.000 0.946 71 Q HN 0.606 nan 8.270 nan 0.000 0.474 72 D N -0.079 120.308 120.400 -0.021 0.000 2.389 72 D HA 0.112 4.752 4.640 0.000 0.000 0.206 72 D C 0.593 176.895 176.300 0.003 0.000 1.055 72 D CA 0.783 54.776 54.000 -0.011 0.000 0.856 72 D CB 0.098 40.897 40.800 -0.003 0.000 0.957 72 D HN 0.390 nan 8.370 nan 0.000 0.509 73 G N 1.481 110.278 108.800 -0.005 0.000 2.830 73 G HA2 -0.258 3.702 3.960 0.000 0.000 1.008 73 G HA3 -0.258 3.702 3.960 0.000 0.000 1.008 73 G C -1.606 173.294 174.900 0.000 0.000 1.339 73 G CA -0.090 45.004 45.100 -0.010 0.000 0.940 73 G HN 0.162 nan 8.290 nan 0.000 0.523 74 P HA -0.030 nan 4.420 nan 0.000 0.236 74 P C 1.214 178.505 177.300 -0.015 0.000 1.172 74 P CA 1.187 64.276 63.100 -0.018 0.000 0.759 74 P CB -0.133 31.533 31.700 -0.057 0.000 0.843 75 N N -0.187 118.508 118.700 -0.009 0.000 2.309 75 N HA -0.153 4.587 4.740 0.000 0.000 0.182 75 N C 1.540 177.058 175.510 0.014 0.000 1.018 75 N CA 0.651 53.703 53.050 0.004 0.000 0.876 75 N CB -0.343 38.148 38.487 0.007 0.000 0.972 75 N HN 0.328 nan 8.380 nan 0.000 0.434 76 E N -0.021 120.189 120.200 0.017 0.000 2.479 76 E HA -0.066 4.284 4.350 0.000 0.000 0.193 76 E C 0.480 177.103 176.600 0.037 0.000 1.049 76 E CA 0.222 56.639 56.400 0.028 0.000 0.870 76 E CB 0.327 30.043 29.700 0.026 0.000 0.944 76 E HN 0.187 nan 8.360 nan 0.000 0.492 77 D N -0.882 119.537 120.400 0.031 0.000 2.455 77 D HA 0.091 4.731 4.640 0.000 0.000 0.228 77 D C 1.086 177.401 176.300 0.025 0.000 1.070 77 D CA 1.185 55.206 54.000 0.036 0.000 0.881 77 D CB 0.920 41.744 40.800 0.041 0.000 1.087 77 D HN 0.287 nan 8.370 nan 0.000 0.498 78 G N 1.084 109.893 108.800 0.016 0.000 2.164 78 G HA2 -0.165 3.795 3.960 0.000 0.000 0.154 78 G HA3 -0.165 3.795 3.960 0.000 0.000 0.154 78 G C -0.048 174.852 174.900 -0.001 0.000 1.014 78 G CA -0.297 44.812 45.100 0.016 0.000 0.683 78 G HN 0.244 nan 8.290 nan 0.000 0.500 79 E N 2.112 122.292 120.200 -0.034 0.000 1.892 79 E HA 0.270 4.620 4.350 0.000 0.000 0.271 79 E C 2.165 178.708 176.600 -0.096 0.000 1.146 79 E CA -0.280 56.057 56.400 -0.106 0.000 1.096 79 E CB -0.178 29.418 29.700 -0.173 0.000 1.155 79 E HN 0.579 nan 8.360 nan 0.000 0.458 80 M N 1.077 120.680 119.600 0.006 0.000 3.092 80 M HA -0.262 4.218 4.480 0.000 0.000 0.270 80 M C 1.567 177.926 176.300 0.097 0.000 1.042 80 M CA 2.017 57.369 55.300 0.088 0.000 1.052 80 M CB -1.286 31.419 32.600 0.174 0.000 1.250 80 M HN 0.396 nan 8.290 nan 0.000 0.529 81 F N -0.260 119.697 119.950 0.010 0.000 2.954 81 F HA 0.612 5.139 4.527 0.000 0.000 0.300 81 F C -0.033 175.771 175.800 0.007 0.000 1.206 81 F CA -0.664 57.340 58.000 0.007 0.000 1.345 81 F CB -0.420 38.584 39.000 0.006 0.000 1.206 81 F HN 0.033 nan 8.300 nan 0.000 0.537 82 M N 2.011 121.463 119.600 -0.247 0.000 2.472 82 M HA 0.530 5.010 4.480 0.000 0.000 0.331 82 M C -0.276 175.972 176.300 -0.088 0.000 1.170 82 M CA -0.347 54.814 55.300 -0.232 0.000 1.009 82 M CB 2.131 34.592 32.600 -0.232 0.000 1.672 82 M HN 0.454 nan 8.290 nan 0.000 0.453 83 R N 1.565 122.024 120.500 -0.067 0.000 3.145 83 R HA 0.589 4.929 4.340 0.000 0.000 0.253 83 R C -2.624 173.648 176.300 -0.048 0.000 1.289 83 R CA -1.510 54.568 56.100 -0.037 0.000 1.030 83 R CB 0.388 30.684 30.300 -0.007 0.000 1.387 83 R HN 0.402 nan 8.270 nan 0.000 0.466 84 P HA -0.083 nan 4.420 nan 0.000 0.268 84 P C 0.442 177.714 177.300 -0.048 0.000 1.189 84 P CA 1.221 64.291 63.100 -0.050 0.000 0.771 84 P CB 0.358 32.036 31.700 -0.036 0.000 0.822 85 G N 1.220 109.985 108.800 -0.058 0.000 2.981 85 G HA2 -0.155 3.805 3.960 0.000 0.000 0.198 85 G HA3 -0.155 3.805 3.960 0.000 0.000 0.198 85 G C -0.278 174.588 174.900 -0.057 0.000 1.806 85 G CA -0.404 44.668 45.100 -0.048 0.000 1.374 85 G HN 0.566 nan 8.290 nan 0.000 0.555 86 K N 0.646 121.009 120.400 -0.061 0.000 2.469 86 K HA 0.420 4.740 4.320 0.000 0.000 0.274 86 K C 0.612 177.171 176.600 -0.068 0.000 0.983 86 K CA 0.408 56.662 56.287 -0.055 0.000 0.974 86 K CB 1.088 33.559 32.500 -0.048 0.000 0.913 86 K HN 0.254 nan 8.250 nan 0.000 0.493 87 L N 0.896 122.093 121.223 -0.042 0.000 2.749 87 L HA 0.051 4.391 4.340 0.000 0.000 0.242 87 L C 1.757 178.608 176.870 -0.031 0.000 1.103 87 L CA 0.464 55.287 54.840 -0.029 0.000 0.906 87 L CB 0.386 42.436 42.059 -0.015 0.000 1.228 87 L HN 0.570 nan 8.230 nan 0.000 0.517 88 S N -0.537 115.139 115.700 -0.040 0.000 2.603 88 S HA 0.031 4.501 4.470 0.000 0.000 0.220 88 S C 0.298 174.849 174.600 -0.081 0.000 0.967 88 S CA -0.038 58.116 58.200 -0.076 0.000 0.920 88 S CB -0.402 62.785 63.200 -0.022 0.000 0.773 88 S HN 0.216 nan 8.310 nan 0.000 0.529 89 D N 0.945 121.345 120.400 -0.000 0.000 2.304 89 D HA 0.216 4.856 4.640 0.000 0.000 0.250 89 D C -0.354 176.056 176.300 0.183 0.000 1.107 89 D CA 0.049 54.112 54.000 0.106 0.000 0.885 89 D CB 0.537 41.397 40.800 0.101 0.000 1.192 89 D HN 0.246 nan 8.370 nan 0.000 0.436 90 Y N 0.708 121.132 120.300 0.207 0.000 2.326 90 Y HA 0.160 4.710 4.550 0.000 0.000 0.324 90 Y C 0.974 177.131 175.900 0.428 0.000 1.291 90 Y CA -0.714 57.514 58.100 0.213 0.000 1.348 90 Y CB 0.411 38.905 38.460 0.057 0.000 1.294 90 Y HN 0.222 nan 8.280 nan 0.000 0.525 91 F N 2.445 122.587 119.950 0.321 0.000 2.623 91 F HA 0.014 4.541 4.527 0.000 0.000 0.386 91 F C -1.816 174.134 175.800 0.250 0.000 1.068 91 F CA -2.523 55.638 58.000 0.268 0.000 1.265 91 F CB -0.810 38.312 39.000 0.204 0.000 1.026 91 F HN 0.204 nan 8.300 nan 0.000 0.568 92 P HA 0.029 nan 4.420 nan 0.000 0.271 92 P C -0.432 176.973 177.300 0.175 0.000 1.220 92 P CA -0.169 63.066 63.100 0.224 0.000 0.768 92 P CB 0.347 32.130 31.700 0.139 0.000 0.848 93 K N 5.812 126.298 120.400 0.143 0.000 2.402 93 K HA 0.046 4.366 4.320 0.000 0.000 0.285 93 K C -1.546 175.086 176.600 0.053 0.000 1.054 93 K CA -1.091 55.272 56.287 0.127 0.000 1.001 93 K CB 0.095 32.666 32.500 0.120 0.000 0.946 93 K HN 0.311 nan 8.250 nan 0.000 0.473 94 P HA -0.180 nan 4.420 nan 0.000 0.218 94 P C -0.569 176.425 177.300 -0.509 0.000 1.152 94 P CA 1.674 64.603 63.100 -0.285 0.000 0.857 94 P CB 0.063 31.580 31.700 -0.304 0.000 0.787 95 Y N -5.129 115.196 120.300 0.041 0.000 2.581 95 Y HA 0.378 4.928 4.550 0.000 0.000 0.345 95 Y C -1.736 174.187 175.900 0.037 0.000 1.036 95 Y CA -2.805 55.315 58.100 0.033 0.000 1.042 95 Y CB -0.362 38.116 38.460 0.030 0.000 1.289 95 Y HN -0.338 nan 8.280 nan 0.000 0.471 96 P HA -0.099 nan 4.420 nan 0.000 0.218 96 P C -0.367 176.997 177.300 0.106 0.000 1.148 96 P CA 1.705 64.875 63.100 0.117 0.000 0.822 96 P CB 0.312 32.065 31.700 0.089 0.000 0.784 97 N N -4.326 114.445 118.700 0.119 0.000 2.846 97 N HA 0.091 4.831 4.740 0.000 0.000 0.248 97 N C -2.346 173.196 175.510 0.053 0.000 1.097 97 N CA -1.508 51.590 53.050 0.080 0.000 1.013 97 N CB 0.538 39.057 38.487 0.054 0.000 1.686 97 N HN -0.359 nan 8.380 nan 0.000 0.520 98 P HA -0.323 nan 4.420 nan 0.000 0.230 98 P C 0.732 178.005 177.300 -0.045 0.000 1.124 98 P CA 1.814 64.917 63.100 0.005 0.000 0.985 98 P CB 0.264 31.979 31.700 0.025 0.000 0.774 99 E N -0.691 119.496 120.200 -0.021 0.000 2.086 99 E HA -0.241 4.109 4.350 0.000 0.000 0.200 99 E C 2.042 178.603 176.600 -0.066 0.000 1.012 99 E CA 1.740 58.122 56.400 -0.030 0.000 0.812 99 E CB -1.073 28.622 29.700 -0.007 0.000 0.743 99 E HN 0.303 nan 8.360 nan 0.000 0.453 100 A N 2.036 124.818 122.820 -0.063 0.000 1.837 100 A HA -0.182 4.138 4.320 0.000 0.000 0.216 100 A C 2.549 179.948 177.584 -0.309 0.000 1.210 100 A CA 3.006 54.989 52.037 -0.091 0.000 0.632 100 A CB -1.291 17.716 19.000 0.013 0.000 0.843 100 A HN 0.312 nan 8.150 nan 0.000 0.448 101 A N -0.430 122.014 122.820 -0.628 0.000 1.941 101 A HA -0.396 3.924 4.320 0.000 0.000 0.233 101 A C 2.183 179.446 177.584 -0.534 0.000 1.649 101 A CA 2.798 54.206 52.037 -1.048 0.000 0.726 101 A CB -0.819 17.839 19.000 -0.569 0.000 0.843 101 A HN 0.642 nan 8.150 nan 0.000 0.511 102 R N -1.168 119.179 120.500 -0.255 0.000 2.148 102 R HA 0.081 4.421 4.340 0.000 0.000 0.227 102 R C 2.486 178.720 176.300 -0.111 0.000 1.103 102 R CA 0.994 57.014 56.100 -0.133 0.000 0.983 102 R CB -0.392 29.871 30.300 -0.063 0.000 0.874 102 R HN 0.597 nan 8.270 nan 0.000 0.451 103 A N 1.175 123.922 122.820 -0.121 0.000 1.898 103 A HA -0.040 4.280 4.320 0.000 0.000 0.216 103 A C 2.288 179.839 177.584 -0.055 0.000 1.181 103 A CA 1.466 53.463 52.037 -0.066 0.000 0.620 103 A CB -0.500 18.474 19.000 -0.042 0.000 0.819 103 A HN 0.355 nan 8.150 nan 0.000 0.442 104 A N -0.435 122.328 122.820 -0.096 0.000 2.121 104 A HA -0.071 4.249 4.320 0.000 0.000 0.218 104 A C 1.436 179.025 177.584 0.009 0.000 1.154 104 A CA 1.347 53.387 52.037 0.004 0.000 0.679 104 A CB -0.298 18.793 19.000 0.153 0.000 0.795 104 A HN 0.572 nan 8.150 nan 0.000 0.458 105 N N -0.962 117.716 118.700 -0.037 0.000 2.160 105 N HA 0.037 4.777 4.740 0.000 0.000 0.226 105 N C -0.418 175.091 175.510 -0.001 0.000 1.256 105 N CA 0.210 53.257 53.050 -0.006 0.000 0.890 105 N CB 0.033 38.514 38.487 -0.010 0.000 1.116 105 N HN 0.629 nan 8.380 nan 0.000 0.517 106 N N 0.690 119.383 118.700 -0.012 0.000 2.621 106 N HA -0.218 4.522 4.740 0.000 0.000 0.269 106 N C 0.831 176.341 175.510 -0.001 0.000 1.154 106 N CA 0.422 53.470 53.050 -0.003 0.000 0.696 106 N CB -0.925 37.568 38.487 0.008 0.000 0.878 106 N HN 0.437 nan 8.380 nan 0.000 0.550 107 G N -0.643 108.151 108.800 -0.010 0.000 2.267 107 G HA2 -0.227 3.733 3.960 0.000 0.000 0.257 107 G HA3 -0.227 3.733 3.960 0.000 0.000 0.257 107 G C 0.381 175.285 174.900 0.007 0.000 0.998 107 G CA 0.634 45.733 45.100 -0.002 0.000 0.620 107 G HN 1.247 nan 8.290 nan 0.000 0.529 108 A N -0.383 122.444 122.820 0.012 0.000 2.271 108 A HA 0.808 5.128 4.320 0.000 0.000 0.288 108 A C -0.193 177.407 177.584 0.026 0.000 1.094 108 A CA 0.222 52.279 52.037 0.033 0.000 0.828 108 A CB 1.210 20.238 19.000 0.046 0.000 1.091 108 A HN 1.474 nan 8.150 nan 0.000 0.493 109 L N 2.367 123.627 121.223 0.060 0.000 2.442 109 L HA 0.446 4.786 4.340 0.000 0.000 0.261 109 L C -2.453 174.495 176.870 0.129 0.000 1.000 109 L CA -2.296 52.578 54.840 0.058 0.000 0.882 109 L CB 1.147 43.239 42.059 0.054 0.000 1.207 109 L HN 0.408 nan 8.230 nan 0.000 0.443 110 P HA 0.111 nan 4.420 nan 0.000 0.253 110 P C -2.469 175.046 177.300 0.359 0.000 1.170 110 P CA -0.604 62.722 63.100 0.377 0.000 0.806 110 P CB -0.613 31.284 31.700 0.328 0.000 0.775 111 P HA -0.015 nan 4.420 nan 0.000 0.264 111 P C 0.101 177.336 177.300 -0.108 0.000 1.193 111 P CA 0.249 63.353 63.100 0.006 0.000 0.763 111 P CB 0.413 32.083 31.700 -0.050 0.000 0.810 112 D N 2.681 123.041 120.400 -0.066 0.000 2.487 112 D HA -0.043 4.597 4.640 0.000 0.000 0.243 112 D C 1.121 177.195 176.300 -0.376 0.000 1.154 112 D CA 0.301 54.240 54.000 -0.102 0.000 0.876 112 D CB 0.472 41.292 40.800 0.034 0.000 1.161 112 D HN 0.274 nan 8.370 nan 0.000 0.478 113 L N 2.919 124.021 121.223 -0.201 0.000 2.418 113 L HA -0.080 4.260 4.340 0.000 0.000 0.218 113 L C 2.391 179.132 176.870 -0.215 0.000 1.125 113 L CA -0.057 54.649 54.840 -0.224 0.000 0.835 113 L CB -0.372 41.650 42.059 -0.062 0.000 0.953 113 L HN 0.384 nan 8.230 nan 0.000 0.454 114 S N 0.824 116.439 115.700 -0.142 0.000 2.425 114 S HA -0.272 4.198 4.470 0.000 0.000 0.256 114 S C 1.587 176.189 174.600 0.004 0.000 1.101 114 S CA 2.757 60.964 58.200 0.010 0.000 1.188 114 S CB -0.266 63.126 63.200 0.322 0.000 1.085 114 S HN 0.696 nan 8.310 nan 0.000 0.439 115 Y N -1.629 118.669 120.300 -0.003 0.000 2.481 115 Y HA 0.525 5.075 4.550 0.000 0.000 0.247 115 Y C 1.633 177.506 175.900 -0.044 0.000 1.151 115 Y CA -0.612 57.460 58.100 -0.046 0.000 1.238 115 Y CB -0.558 37.875 38.460 -0.044 0.000 1.179 115 Y HN 0.125 nan 8.280 nan 0.000 0.524 116 I N 0.701 121.128 120.570 -0.239 0.000 2.161 116 I HA -0.414 3.756 4.170 0.000 0.000 0.246 116 I C 1.943 178.040 176.117 -0.034 0.000 1.048 116 I CA 2.119 63.331 61.300 -0.146 0.000 1.314 116 I CB -0.028 37.880 38.000 -0.153 0.000 1.014 116 I HN 0.260 nan 8.210 nan 0.000 0.418 117 V N 0.103 120.001 119.914 -0.026 0.000 2.427 117 V HA -0.246 3.874 4.120 0.000 0.000 0.248 117 V C 2.358 178.430 176.094 -0.037 0.000 1.051 117 V CA 1.842 64.127 62.300 -0.024 0.000 1.048 117 V CB -0.835 30.953 31.823 -0.058 0.000 0.666 117 V HN 0.398 nan 8.190 nan 0.000 0.456 118 R N -0.399 120.090 120.500 -0.017 0.000 2.173 118 R HA 0.225 4.565 4.340 0.000 0.000 0.208 118 R C 2.161 178.466 176.300 0.007 0.000 1.035 118 R CA 0.877 56.965 56.100 -0.019 0.000 1.004 118 R CB -0.193 30.092 30.300 -0.023 0.000 0.917 118 R HN 0.547 nan 8.270 nan 0.000 0.462 119 A N 1.716 124.583 122.820 0.078 0.000 2.028 119 A HA 0.042 4.362 4.320 0.000 0.000 0.213 119 A C 0.428 178.015 177.584 0.005 0.000 1.486 119 A CA 0.186 52.285 52.037 0.103 0.000 0.597 119 A CB -0.462 18.732 19.000 0.323 0.000 1.089 119 A HN 0.115 nan 8.150 nan 0.000 0.489 120 R N 0.441 120.920 120.500 -0.036 0.000 2.598 120 R HA -0.102 4.239 4.340 0.000 0.000 0.266 120 R C -0.209 176.003 176.300 -0.148 0.000 0.977 120 R CA 0.375 56.389 56.100 -0.143 0.000 1.097 120 R CB -0.329 29.776 30.300 -0.325 0.000 0.911 120 R HN 0.692 nan 8.270 nan 0.000 0.419 121 H N 0.146 119.082 119.070 -0.224 0.000 3.145 121 H HA 0.082 4.638 4.556 0.000 0.000 0.288 121 H C 1.231 176.457 175.328 -0.169 0.000 0.969 121 H CA 1.981 57.928 56.048 -0.168 0.000 1.444 121 H CB 0.089 29.754 29.762 -0.161 0.000 1.500 121 H HN 0.813 nan 8.280 nan 0.000 0.552 122 G N 2.555 111.113 108.800 -0.405 0.000 2.229 122 G HA2 -0.063 3.897 3.960 0.000 0.000 0.189 122 G HA3 -0.063 3.897 3.960 0.000 0.000 0.189 122 G C 0.785 175.668 174.900 -0.027 0.000 1.000 122 G CA 0.121 45.115 45.100 -0.177 0.000 0.663 122 G HN 1.363 nan 8.290 nan 0.000 0.493 123 G N 0.960 109.724 108.800 -0.061 0.000 2.707 123 G HA2 -0.064 3.896 3.960 0.000 0.000 0.279 123 G HA3 -0.064 3.896 3.960 0.000 0.000 0.279 123 G C 0.935 175.890 174.900 0.092 0.000 1.345 123 G CA 0.927 46.020 45.100 -0.011 0.000 0.912 123 G HN 1.731 nan 8.290 nan 0.000 0.563 124 E N -0.565 119.657 120.200 0.037 0.000 2.413 124 E HA -0.244 4.106 4.350 0.000 0.000 0.206 124 E C 1.258 178.064 176.600 0.342 0.000 1.047 124 E CA 1.645 58.090 56.400 0.074 0.000 0.859 124 E CB -0.132 29.397 29.700 -0.285 0.000 0.771 124 E HN 0.517 nan 8.360 nan 0.000 0.527 125 D N 0.374 121.004 120.400 0.383 0.000 2.110 125 D HA -0.137 4.503 4.640 0.000 0.000 0.202 125 D C 1.649 178.179 176.300 0.384 0.000 0.975 125 D CA 1.085 55.402 54.000 0.527 0.000 0.839 125 D CB -0.481 40.564 40.800 0.409 0.000 0.996 125 D HN 0.328 nan 8.370 nan 0.000 0.464 126 Y N 1.864 122.241 120.300 0.128 0.000 2.070 126 Y HA -0.227 4.323 4.550 0.000 0.000 0.280 126 Y C 2.190 178.115 175.900 0.041 0.000 1.148 126 Y CA 1.262 59.376 58.100 0.023 0.000 1.125 126 Y CB -0.775 37.702 38.460 0.028 0.000 0.975 126 Y HN -0.205 nan 8.280 nan 0.000 0.492 127 V N 0.625 120.756 119.914 0.362 0.000 2.317 127 V HA -0.336 3.784 4.120 0.000 0.000 0.251 127 V C 2.325 178.462 176.094 0.073 0.000 1.065 127 V CA 2.315 64.712 62.300 0.162 0.000 1.049 127 V CB -1.058 30.908 31.823 0.238 0.000 0.651 127 V HN 0.603 nan 8.190 nan 0.000 0.450 128 F N 1.010 120.982 119.950 0.037 0.000 2.075 128 F HA -0.183 4.344 4.527 0.000 0.000 0.297 128 F C 2.593 178.290 175.800 -0.172 0.000 1.113 128 F CA 2.120 60.094 58.000 -0.044 0.000 1.218 128 F CB -0.532 38.447 39.000 -0.034 0.000 0.984 128 F HN 0.078 nan 8.300 nan 0.000 0.472 129 S N 0.427 115.961 115.700 -0.276 0.000 2.469 129 S HA -0.116 4.354 4.470 0.000 0.000 0.238 129 S C 1.770 176.095 174.600 -0.458 0.000 0.998 129 S CA 0.924 58.845 58.200 -0.465 0.000 0.957 129 S CB -0.468 62.347 63.200 -0.642 0.000 0.764 129 S HN 0.310 nan 8.310 nan 0.000 0.514 130 L N 1.573 122.511 121.223 -0.476 0.000 2.022 130 L HA 0.114 4.454 4.340 0.000 0.000 0.204 130 L C 1.964 178.578 176.870 -0.427 0.000 1.076 130 L CA 1.568 56.141 54.840 -0.445 0.000 0.749 130 L CB -0.728 41.002 42.059 -0.547 0.000 0.903 130 L HN 0.258 nan 8.230 nan 0.000 0.439 131 L N -1.305 119.754 121.223 -0.273 0.000 2.043 131 L HA -0.255 4.085 4.340 0.000 0.000 0.212 131 L C 2.202 178.988 176.870 -0.140 0.000 1.075 131 L CA 1.908 56.677 54.840 -0.117 0.000 0.752 131 L CB -0.991 41.042 42.059 -0.043 0.000 0.891 131 L HN 0.293 nan 8.230 nan 0.000 0.432 132 T N -0.901 113.453 114.554 -0.333 0.000 3.100 132 T HA 0.097 4.447 4.350 0.000 0.000 0.253 132 T C 0.821 175.417 174.700 -0.174 0.000 1.118 132 T CA 0.386 62.294 62.100 -0.320 0.000 1.058 132 T CB -0.035 68.383 68.868 -0.750 0.000 0.953 132 T HN 0.390 nan 8.240 nan 0.000 0.515 133 G N 0.758 109.432 108.800 -0.210 0.000 2.428 133 G HA2 0.537 4.497 3.960 0.000 0.000 0.320 133 G HA3 0.537 4.497 3.960 0.000 0.000 0.320 133 G C -1.464 173.265 174.900 -0.285 0.000 1.098 133 G CA -0.178 44.868 45.100 -0.091 0.000 0.984 133 G HN 0.303 nan 8.290 nan 0.000 0.444 134 Y N 0.906 121.250 120.300 0.073 0.000 2.287 134 Y HA 0.377 4.927 4.550 0.000 0.000 0.321 134 Y C 0.036 176.004 175.900 0.113 0.000 1.173 134 Y CA -1.050 57.107 58.100 0.096 0.000 1.124 134 Y CB 1.254 39.758 38.460 0.073 0.000 1.201 134 Y HN 0.649 nan 8.280 nan 0.000 0.421 135 C N 0.858 120.354 119.300 0.326 0.000 2.913 135 C HA 0.469 4.929 4.460 0.000 0.000 0.322 135 C C 0.062 175.181 174.990 0.214 0.000 1.292 135 C CA -1.220 57.932 59.018 0.224 0.000 1.649 135 C CB 2.128 29.978 27.740 0.183 0.000 2.139 135 C HN 0.810 nan 8.230 nan 0.000 0.475 136 E N 1.833 122.083 120.200 0.082 0.000 2.299 136 E HA 0.192 4.542 4.350 0.000 0.000 0.272 136 E C -2.021 174.453 176.600 -0.211 0.000 1.043 136 E CA -0.834 55.555 56.400 -0.018 0.000 0.895 136 E CB 0.405 30.088 29.700 -0.028 0.000 1.011 136 E HN 0.321 nan 8.360 nan 0.000 0.432 137 P HA -0.081 nan 4.420 nan 0.000 0.268 137 P C -2.530 174.485 177.300 -0.475 0.000 1.171 137 P CA -0.511 62.197 63.100 -0.654 0.000 0.761 137 P CB -0.189 31.316 31.700 -0.325 0.000 0.786 138 P HA 0.079 nan 4.420 nan 0.000 0.293 138 P C -0.599 176.601 177.300 -0.167 0.000 1.300 138 P CA -0.218 62.714 63.100 -0.280 0.000 0.792 138 P CB 0.326 31.886 31.700 -0.233 0.000 0.925 139 T N 2.766 117.255 114.554 -0.109 0.000 2.657 139 T HA 0.086 4.436 4.350 0.000 0.000 0.245 139 T C 1.484 176.148 174.700 -0.061 0.000 1.021 139 T CA 2.020 64.077 62.100 -0.072 0.000 1.155 139 T CB -0.762 68.077 68.868 -0.048 0.000 1.022 139 T HN 0.892 nan 8.240 nan 0.000 0.477 140 G N 1.713 110.483 108.800 -0.051 0.000 2.176 140 G HA2 -0.219 3.741 3.960 0.000 0.000 0.253 140 G HA3 -0.219 3.741 3.960 0.000 0.000 0.253 140 G C 0.228 175.107 174.900 -0.036 0.000 0.979 140 G CA 0.010 45.089 45.100 -0.036 0.000 0.641 140 G HN 0.847 nan 8.290 nan 0.000 0.530 141 V N 1.542 121.421 119.914 -0.058 0.000 2.716 141 V HA 0.744 4.864 4.120 0.000 0.000 0.304 141 V C 0.758 176.827 176.094 -0.041 0.000 1.053 141 V CA 0.303 62.573 62.300 -0.049 0.000 0.984 141 V CB 1.876 33.639 31.823 -0.099 0.000 1.021 141 V HN 0.944 nan 8.190 nan 0.000 0.467 142 S N 5.484 121.176 115.700 -0.013 0.000 2.568 142 S HA 0.855 5.325 4.470 0.000 0.000 0.302 142 S C -1.007 173.594 174.600 0.001 0.000 1.082 142 S CA -0.812 57.380 58.200 -0.013 0.000 1.009 142 S CB 1.781 64.976 63.200 -0.007 0.000 1.069 142 S HN 0.490 nan 8.310 nan 0.000 0.500 143 L N 1.790 123.005 121.223 -0.014 0.000 2.476 143 L HA 0.476 4.817 4.340 0.000 0.000 0.269 143 L C -0.386 176.456 176.870 -0.045 0.000 0.965 143 L CA -0.910 53.923 54.840 -0.011 0.000 0.845 143 L CB 1.866 43.917 42.059 -0.012 0.000 1.259 143 L HN 0.585 nan 8.230 nan 0.000 0.403 144 R N 2.177 122.653 120.500 -0.039 0.000 2.623 144 R HA 0.033 4.373 4.340 0.000 0.000 0.271 144 R C 0.978 177.209 176.300 -0.116 0.000 1.043 144 R CA -0.002 56.062 56.100 -0.059 0.000 1.083 144 R CB 0.574 30.852 30.300 -0.036 0.000 0.974 144 R HN 0.675 nan 8.270 nan 0.000 0.436 145 E N 1.651 121.765 120.200 -0.143 0.000 2.136 145 E HA -0.236 4.114 4.350 0.000 0.000 0.202 145 E C 1.775 178.157 176.600 -0.363 0.000 1.019 145 E CA 1.931 58.182 56.400 -0.249 0.000 0.819 145 E CB -0.104 29.489 29.700 -0.177 0.000 0.739 145 E HN 0.854 nan 8.360 nan 0.000 0.458 146 G N 0.846 109.549 108.800 -0.161 0.000 2.443 146 G HA2 -0.149 3.811 3.960 0.000 0.000 0.219 146 G HA3 -0.149 3.811 3.960 0.000 0.000 0.219 146 G C 1.062 175.972 174.900 0.017 0.000 1.131 146 G CA 0.023 45.101 45.100 -0.036 0.000 0.775 146 G HN 0.104 nan 8.290 nan 0.000 0.547 147 L N 1.976 123.165 121.223 -0.055 0.000 2.821 147 L HA 0.236 4.576 4.340 0.000 0.000 0.239 147 L C -0.136 176.758 176.870 0.039 0.000 1.391 147 L CA -0.955 53.889 54.840 0.007 0.000 1.231 147 L CB -0.868 41.191 42.059 0.000 0.000 1.598 147 L HN 0.146 nan 8.230 nan 0.000 0.428 148 Y N -0.333 119.985 120.300 0.031 0.000 2.986 148 Y HA -0.191 4.359 4.550 0.000 0.000 0.342 148 Y C 0.347 176.348 175.900 0.168 0.000 1.275 148 Y CA 0.340 58.487 58.100 0.080 0.000 1.527 148 Y CB -0.044 38.431 38.460 0.024 0.000 1.296 148 Y HN 0.150 nan 8.280 nan 0.000 0.628 149 F N 4.459 124.548 119.950 0.231 0.000 2.385 149 F HA 0.379 4.906 4.527 0.000 0.000 0.360 149 F C -0.512 175.444 175.800 0.259 0.000 1.122 149 F CA -0.932 57.176 58.000 0.181 0.000 1.090 149 F CB 0.341 39.405 39.000 0.107 0.000 1.150 149 F HN 0.454 nan 8.300 nan 0.000 0.472 150 N N 7.961 126.518 118.700 -0.239 0.000 2.372 150 N HA 0.405 5.145 4.740 0.000 0.000 0.285 150 N C -2.176 173.055 175.510 -0.466 0.000 1.008 150 N CA -2.506 50.420 53.050 -0.207 0.000 0.880 150 N CB 2.287 40.695 38.487 -0.132 0.000 1.239 150 N HN 0.248 nan 8.380 nan 0.000 0.484 151 P HA -0.037 nan 4.420 nan 0.000 0.226 151 P C -0.306 176.682 177.300 -0.521 0.000 1.146 151 P CA 1.269 64.115 63.100 -0.424 0.000 0.773 151 P CB -0.012 31.446 31.700 -0.404 0.000 0.772 152 Y N -2.371 117.867 120.300 -0.102 0.000 2.713 152 Y HA 0.361 4.911 4.550 0.000 0.000 0.269 152 Y C 0.139 176.085 175.900 0.077 0.000 1.106 152 Y CA -0.930 57.164 58.100 -0.010 0.000 1.174 152 Y CB -0.170 38.258 38.460 -0.054 0.000 1.186 152 Y HN -0.196 nan 8.280 nan 0.000 0.555 153 F N 2.104 122.057 119.950 0.005 0.000 2.436 153 F HA 0.468 4.995 4.527 0.000 0.000 0.340 153 F C -1.671 174.162 175.800 0.056 0.000 1.113 153 F CA -3.207 54.837 58.000 0.074 0.000 1.022 153 F CB 1.554 40.571 39.000 0.028 0.000 1.128 153 F HN -0.125 nan 8.300 nan 0.000 0.466 154 P HA -0.252 nan 4.420 nan 0.000 0.218 154 P C 1.261 178.649 177.300 0.147 0.000 1.132 154 P CA 2.604 65.697 63.100 -0.012 0.000 0.968 154 P CB -0.153 31.430 31.700 -0.196 0.000 0.783 155 G N -1.777 107.218 108.800 0.325 0.000 2.956 155 G HA2 -0.109 3.851 3.960 0.000 0.000 0.207 155 G HA3 -0.109 3.851 3.960 0.000 0.000 0.207 155 G C 0.239 175.252 174.900 0.189 0.000 1.162 155 G CA 0.160 45.411 45.100 0.252 0.000 0.796 155 G HN 0.390 nan 8.290 nan 0.000 0.527 156 Q N -2.186 117.722 119.800 0.181 0.000 2.494 156 Q HA -0.176 4.164 4.340 0.000 0.000 0.272 156 Q C 0.158 176.075 176.000 -0.139 0.000 1.145 156 Q CA 0.416 56.197 55.803 -0.037 0.000 0.943 156 Q CB -1.984 26.748 28.738 -0.010 0.000 1.338 156 Q HN 0.883 nan 8.270 nan 0.000 0.492 157 A N 0.006 122.767 122.820 -0.099 0.000 2.594 157 A HA 0.890 5.210 4.320 0.000 0.000 0.296 157 A C -1.455 175.802 177.584 -0.546 0.000 1.061 157 A CA -0.445 51.479 52.037 -0.188 0.000 0.689 157 A CB 1.762 20.718 19.000 -0.075 0.000 1.280 157 A HN 0.258 nan 8.150 nan 0.000 0.406 158 I N 0.434 120.806 120.570 -0.329 0.000 2.827 158 I HA 0.654 4.824 4.170 0.000 0.000 0.298 158 I C 0.577 176.665 176.117 -0.049 0.000 1.235 158 I CA -0.532 60.520 61.300 -0.414 0.000 1.021 158 I CB 2.293 40.138 38.000 -0.258 0.000 1.259 158 I HN 0.859 nan 8.210 nan 0.000 0.427 159 G N 6.727 115.504 108.800 -0.038 0.000 3.741 159 G HA2 0.306 4.267 3.960 0.000 0.000 0.263 159 G HA3 0.306 4.267 3.960 0.000 0.000 0.263 159 G C -0.226 174.724 174.900 0.083 0.000 1.175 159 G CA -0.202 44.955 45.100 0.095 0.000 1.642 159 G HN 0.448 nan 8.290 nan 0.000 0.644 160 M N 2.138 121.748 119.600 0.017 0.000 2.044 160 M HA 0.493 4.973 4.480 0.000 0.000 0.333 160 M C 0.692 176.664 176.300 -0.548 0.000 1.004 160 M CA -0.505 54.726 55.300 -0.115 0.000 0.954 160 M CB 1.474 34.127 32.600 0.088 0.000 1.468 160 M HN 0.332 nan 8.290 nan 0.000 0.414 161 A N 5.979 128.536 122.820 -0.438 0.000 2.532 161 A HA 0.169 4.489 4.320 0.000 0.000 0.248 161 A C -2.134 175.180 177.584 -0.450 0.000 1.118 161 A CA -0.604 51.138 52.037 -0.493 0.000 0.805 161 A CB -1.004 17.896 19.000 -0.167 0.000 1.068 161 A HN 0.587 nan 8.150 nan 0.000 0.518 162 P HA 0.040 nan 4.420 nan 0.000 0.247 162 P C -1.989 175.291 177.300 -0.033 0.000 1.147 162 P CA -0.630 62.369 63.100 -0.168 0.000 0.964 162 P CB -0.329 31.362 31.700 -0.015 0.000 0.944 163 P HA -0.095 nan 4.420 nan 0.000 0.213 163 P C 0.433 177.747 177.300 0.023 0.000 1.176 163 P CA 1.516 64.648 63.100 0.054 0.000 0.919 163 P CB 0.209 32.003 31.700 0.156 0.000 0.791 164 I N -2.714 117.876 120.570 0.033 0.000 2.610 164 I HA 0.257 4.427 4.170 0.000 0.000 0.289 164 I C -1.035 175.083 176.117 0.002 0.000 1.163 164 I CA -1.137 60.125 61.300 -0.063 0.000 1.044 164 I CB 1.936 39.927 38.000 -0.015 0.000 1.251 164 I HN -0.087 nan 8.210 nan 0.000 0.424 165 Y N 4.106 124.405 120.300 -0.003 0.000 2.602 165 Y HA 0.607 5.157 4.550 0.000 0.000 0.342 165 Y C -0.401 175.501 175.900 0.003 0.000 1.029 165 Y CA -1.517 56.581 58.100 -0.003 0.000 1.080 165 Y CB 0.500 38.946 38.460 -0.022 0.000 1.284 165 Y HN 0.350 nan 8.280 nan 0.000 0.485 166 N N 1.877 120.716 118.700 0.232 0.000 2.454 166 N HA -0.022 4.718 4.740 0.000 0.000 0.254 166 N C 0.079 175.686 175.510 0.163 0.000 1.228 166 N CA 0.942 54.074 53.050 0.137 0.000 0.900 166 N CB 0.341 38.900 38.487 0.120 0.000 1.089 166 N HN 0.974 nan 8.380 nan 0.000 0.449 167 E N 0.312 120.543 120.200 0.052 0.000 2.297 167 E HA -0.212 4.139 4.350 0.000 0.000 0.228 167 E C -0.283 176.324 176.600 0.012 0.000 1.213 167 E CA -0.146 56.274 56.400 0.033 0.000 0.712 167 E CB -0.920 28.822 29.700 0.070 0.000 1.202 167 E HN 0.402 nan 8.360 nan 0.000 0.376 168 V N -0.075 119.680 119.914 -0.266 0.000 2.446 168 V HA 0.049 4.169 4.120 0.000 0.000 0.244 168 V C 1.490 177.422 176.094 -0.270 0.000 1.039 168 V CA 1.683 63.674 62.300 -0.515 0.000 1.045 168 V CB -0.236 30.993 31.823 -0.990 0.000 0.681 168 V HN 0.323 nan 8.190 nan 0.000 0.459 169 L N -1.061 119.982 121.223 -0.300 0.000 2.170 169 L HA 0.673 5.013 4.340 0.000 0.000 0.247 169 L C -0.589 176.063 176.870 -0.364 0.000 1.078 169 L CA -0.679 53.962 54.840 -0.333 0.000 0.936 169 L CB 1.804 43.596 42.059 -0.446 0.000 1.528 169 L HN 0.037 nan 8.230 nan 0.000 0.455 170 E N 0.137 120.090 120.200 -0.413 0.000 2.275 170 E HA 0.480 4.830 4.350 0.000 0.000 0.270 170 E C -1.839 174.512 176.600 -0.415 0.000 0.882 170 E CA -0.570 55.619 56.400 -0.351 0.000 0.758 170 E CB 1.768 31.382 29.700 -0.143 0.000 1.195 170 E HN 0.290 nan 8.360 nan 0.000 0.419 171 F N 2.391 122.339 119.950 -0.003 0.000 2.371 171 F HA 0.135 4.662 4.527 0.000 0.000 0.329 171 F C 1.652 177.457 175.800 0.009 0.000 1.107 171 F CA -0.511 57.493 58.000 0.007 0.000 1.137 171 F CB 0.634 39.640 39.000 0.010 0.000 1.214 171 F HN 0.594 nan 8.300 nan 0.000 0.536 172 D N 0.960 121.487 120.400 0.211 0.000 2.137 172 D HA -0.271 4.369 4.640 0.000 0.000 0.189 172 D C 1.780 178.139 176.300 0.098 0.000 0.998 172 D CA 2.088 56.160 54.000 0.120 0.000 0.839 172 D CB -0.198 40.667 40.800 0.109 0.000 0.962 172 D HN 0.669 nan 8.370 nan 0.000 0.446 173 D N -1.210 119.250 120.400 0.098 0.000 2.097 173 D HA -0.090 4.550 4.640 0.000 0.000 0.195 173 D C 1.494 177.834 176.300 0.067 0.000 0.989 173 D CA 2.498 56.533 54.000 0.059 0.000 0.827 173 D CB -0.136 40.681 40.800 0.027 0.000 0.966 173 D HN 0.486 nan 8.370 nan 0.000 0.456 174 G N -1.601 107.263 108.800 0.107 0.000 2.559 174 G HA2 -0.164 3.796 3.960 0.000 0.000 0.202 174 G HA3 -0.164 3.796 3.960 0.000 0.000 0.202 174 G C 0.169 175.141 174.900 0.120 0.000 0.992 174 G CA 0.219 45.379 45.100 0.100 0.000 0.764 174 G HN 0.274 nan 8.290 nan 0.000 0.525 175 T N 3.894 118.521 114.554 0.123 0.000 2.596 175 T HA 0.291 4.641 4.350 0.000 0.000 0.252 175 T C -2.056 172.749 174.700 0.174 0.000 1.033 175 T CA 0.356 62.508 62.100 0.088 0.000 1.215 175 T CB 0.498 69.317 68.868 -0.082 0.000 1.011 175 T HN 0.167 nan 8.240 nan 0.000 0.498 176 P HA 0.076 nan 4.420 nan 0.000 0.251 176 P C -0.356 177.029 177.300 0.142 0.000 1.154 176 P CA 0.026 63.188 63.100 0.103 0.000 0.805 176 P CB -0.057 31.682 31.700 0.064 0.000 0.759 177 A N 3.832 126.743 122.820 0.152 0.000 2.906 177 A HA 0.273 4.593 4.320 0.000 0.000 0.289 177 A C 0.528 178.171 177.584 0.098 0.000 1.675 177 A CA 0.165 52.298 52.037 0.159 0.000 1.372 177 A CB -0.642 18.403 19.000 0.075 0.000 1.091 177 A HN 0.378 nan 8.150 nan 0.000 0.579 178 T N 2.787 117.403 114.554 0.103 0.000 2.875 178 T HA 0.230 4.580 4.350 0.000 0.000 0.284 178 T C 1.587 176.334 174.700 0.079 0.000 0.995 178 T CA -0.512 61.636 62.100 0.080 0.000 1.060 178 T CB 1.220 70.133 68.868 0.074 0.000 0.967 178 T HN 0.639 nan 8.240 nan 0.000 0.476 179 M N 2.362 122.001 119.600 0.064 0.000 2.190 179 M HA -0.252 4.228 4.480 0.000 0.000 0.252 179 M C 2.391 178.731 176.300 0.066 0.000 1.076 179 M CA 2.640 57.972 55.300 0.053 0.000 1.079 179 M CB -0.404 32.230 32.600 0.057 0.000 1.303 179 M HN 0.772 nan 8.290 nan 0.000 0.412 180 S N -0.684 115.063 115.700 0.077 0.000 2.377 180 S HA -0.165 4.305 4.470 0.000 0.000 0.223 180 S C 1.613 176.328 174.600 0.191 0.000 1.030 180 S CA 1.235 59.516 58.200 0.134 0.000 0.970 180 S CB -0.518 62.756 63.200 0.123 0.000 0.830 180 S HN 0.682 nan 8.310 nan 0.000 0.473 181 Q N 0.292 120.167 119.800 0.126 0.000 2.135 181 Q HA -0.063 4.277 4.340 0.000 0.000 0.204 181 Q C 2.338 178.413 176.000 0.125 0.000 0.981 181 Q CA 1.643 57.507 55.803 0.100 0.000 0.856 181 Q CB -0.476 28.311 28.738 0.082 0.000 0.902 181 Q HN 0.488 nan 8.270 nan 0.000 0.425 182 V N 0.611 120.621 119.914 0.160 0.000 2.323 182 V HA -0.242 3.878 4.120 0.000 0.000 0.244 182 V C 2.209 178.421 176.094 0.198 0.000 1.041 182 V CA 1.693 64.116 62.300 0.204 0.000 1.025 182 V CB -0.713 31.216 31.823 0.176 0.000 0.656 182 V HN 0.417 nan 8.190 nan 0.000 0.451 183 A N -0.301 122.643 122.820 0.208 0.000 1.859 183 A HA -0.312 4.008 4.320 0.000 0.000 0.217 183 A C 2.332 180.137 177.584 0.368 0.000 1.198 183 A CA 2.380 54.596 52.037 0.298 0.000 0.629 183 A CB -0.738 18.443 19.000 0.301 0.000 0.830 183 A HN 0.466 nan 8.150 nan 0.000 0.446 184 K N -0.544 120.039 120.400 0.305 0.000 2.107 184 K HA -0.271 4.049 4.320 0.000 0.000 0.211 184 K C 1.294 178.011 176.600 0.195 0.000 1.049 184 K CA 2.188 58.548 56.287 0.122 0.000 0.927 184 K CB -0.422 32.043 32.500 -0.059 0.000 0.714 184 K HN 0.511 nan 8.250 nan 0.000 0.452 185 D N 0.028 120.514 120.400 0.142 0.000 2.224 185 D HA -0.093 4.547 4.640 0.000 0.000 0.205 185 D C 2.010 178.426 176.300 0.193 0.000 0.965 185 D CA 0.872 54.939 54.000 0.111 0.000 0.852 185 D CB -0.047 40.733 40.800 -0.033 0.000 0.947 185 D HN 0.126 nan 8.370 nan 0.000 0.494 186 V N 0.680 120.732 119.914 0.230 0.000 2.323 186 V HA -0.229 3.892 4.120 0.000 0.000 0.244 186 V C 2.776 179.045 176.094 0.292 0.000 1.041 186 V CA 0.992 63.450 62.300 0.263 0.000 1.025 186 V CB -1.033 30.931 31.823 0.235 0.000 0.656 186 V HN 0.225 nan 8.190 nan 0.000 0.451 187 C N 0.611 120.074 119.300 0.273 0.000 2.359 187 C HA -0.242 4.218 4.460 0.000 0.000 0.279 187 C C 3.066 178.115 174.990 0.097 0.000 1.191 187 C CA 2.158 61.297 59.018 0.203 0.000 1.764 187 C CB -1.391 26.527 27.740 0.297 0.000 2.026 187 C HN 0.683 nan 8.230 nan 0.000 0.442 188 T N 1.015 115.615 114.554 0.078 0.000 2.531 188 T HA -0.353 3.997 4.350 0.000 0.000 0.261 188 T C 1.405 176.146 174.700 0.068 0.000 1.141 188 T CA 2.328 64.426 62.100 -0.003 0.000 1.176 188 T CB -0.876 68.036 68.868 0.073 0.000 0.863 188 T HN 0.561 nan 8.240 nan 0.000 0.424 189 F N 1.490 121.481 119.950 0.068 0.000 2.225 189 F HA -0.120 4.407 4.527 0.000 0.000 0.302 189 F C 1.927 177.867 175.800 0.235 0.000 1.068 189 F CA 1.034 59.121 58.000 0.144 0.000 1.327 189 F CB -0.421 38.692 39.000 0.188 0.000 1.043 189 F HN 0.112 nan 8.300 nan 0.000 0.506 190 L N -0.311 121.001 121.223 0.148 0.000 2.023 190 L HA -0.172 4.168 4.340 0.000 0.000 0.205 190 L C 2.681 179.497 176.870 -0.090 0.000 1.073 190 L CA 1.343 56.199 54.840 0.026 0.000 0.745 190 L CB -0.656 41.469 42.059 0.110 0.000 0.900 190 L HN 0.046 nan 8.230 nan 0.000 0.435 191 R N 0.116 120.541 120.500 -0.125 0.000 2.113 191 R HA -0.290 4.050 4.340 0.000 0.000 0.244 191 R C 2.043 178.233 176.300 -0.183 0.000 1.142 191 R CA 2.332 58.301 56.100 -0.219 0.000 0.953 191 R CB -1.231 28.818 30.300 -0.419 0.000 0.860 191 R HN 0.519 nan 8.270 nan 0.000 0.438 192 W N 0.238 121.325 121.300 -0.356 0.000 2.388 192 W HA -0.045 4.615 4.660 0.000 0.000 0.294 192 W C 1.898 178.240 176.519 -0.294 0.000 1.212 192 W CA 1.925 59.088 57.345 -0.304 0.000 1.271 192 W CB -0.421 28.871 29.460 -0.281 0.000 1.126 192 W HN 0.205 nan 8.180 nan 0.000 0.535 193 A N 0.881 123.541 122.820 -0.267 0.000 1.930 193 A HA -0.004 4.316 4.320 0.000 0.000 0.217 193 A C 2.090 179.430 177.584 -0.407 0.000 1.175 193 A CA 2.193 53.919 52.037 -0.517 0.000 0.627 193 A CB -1.415 17.412 19.000 -0.290 0.000 0.815 193 A HN 0.427 nan 8.150 nan 0.000 0.443 194 A N 0.479 123.145 122.820 -0.257 0.000 1.855 194 A HA -0.029 4.291 4.320 0.000 0.000 0.215 194 A C 1.199 178.647 177.584 -0.226 0.000 1.191 194 A CA 1.367 53.302 52.037 -0.170 0.000 0.613 194 A CB -0.338 18.596 19.000 -0.110 0.000 0.829 194 A HN 0.708 nan 8.150 nan 0.000 0.442 195 E N -0.790 119.254 120.200 -0.259 0.000 2.795 195 E HA 0.385 4.735 4.350 0.000 0.000 0.226 195 E C -2.435 173.968 176.600 -0.327 0.000 1.088 195 E CA -2.055 54.201 56.400 -0.241 0.000 0.812 195 E CB 1.255 30.881 29.700 -0.123 0.000 1.328 195 E HN 0.106 nan 8.360 nan 0.000 0.410 196 P HA -0.332 nan 4.420 nan 0.000 0.219 196 P C 1.220 178.401 177.300 -0.198 0.000 1.158 196 P CA 1.660 64.404 63.100 -0.592 0.000 0.895 196 P CB 0.078 31.456 31.700 -0.537 0.000 0.792 197 E N -0.892 119.228 120.200 -0.133 0.000 2.516 197 E HA -0.228 4.122 4.350 0.000 0.000 0.199 197 E C 1.759 178.366 176.600 0.012 0.000 1.069 197 E CA 0.493 56.867 56.400 -0.043 0.000 0.876 197 E CB -1.162 28.490 29.700 -0.081 0.000 0.843 197 E HN 0.428 nan 8.360 nan 0.000 0.530 198 H N 2.320 121.349 119.070 -0.068 0.000 2.321 198 H HA -0.182 4.374 4.556 0.000 0.000 0.295 198 H C 0.843 176.171 175.328 -0.000 0.000 1.102 198 H CA 2.426 58.444 56.048 -0.049 0.000 1.266 198 H CB 0.247 29.956 29.762 -0.089 0.000 1.363 198 H HN 0.232 nan 8.280 nan 0.000 0.492 199 D N -0.855 119.623 120.400 0.130 0.000 2.091 199 D HA -0.107 4.533 4.640 0.000 0.000 0.199 199 D C 2.238 178.545 176.300 0.012 0.000 0.980 199 D CA 1.052 55.090 54.000 0.064 0.000 0.831 199 D CB -0.839 40.058 40.800 0.161 0.000 0.987 199 D HN 0.545 nan 8.370 nan 0.000 0.460 200 H N 1.430 120.496 119.070 -0.007 0.000 2.252 200 H HA -0.151 4.405 4.556 0.000 0.000 0.292 200 H C 2.244 177.537 175.328 -0.059 0.000 1.082 200 H CA 2.412 58.447 56.048 -0.022 0.000 1.229 200 H CB 0.173 29.925 29.762 -0.017 0.000 1.353 200 H HN -0.127 nan 8.280 nan 0.000 0.488 201 R N 0.972 121.545 120.500 0.120 0.000 2.159 201 R HA -0.246 4.094 4.340 0.000 0.000 0.249 201 R C 1.931 178.198 176.300 -0.055 0.000 1.136 201 R CA 2.608 58.714 56.100 0.011 0.000 0.951 201 R CB -0.282 29.977 30.300 -0.070 0.000 0.876 201 R HN 0.453 nan 8.270 nan 0.000 0.440 202 K N -0.238 120.080 120.400 -0.136 0.000 2.155 202 K HA -0.134 4.186 4.320 0.000 0.000 0.203 202 K C 2.280 178.827 176.600 -0.088 0.000 1.052 202 K CA 1.212 57.419 56.287 -0.135 0.000 0.948 202 K CB -0.225 32.154 32.500 -0.202 0.000 0.728 202 K HN 0.287 nan 8.250 nan 0.000 0.448 203 R N 1.537 121.979 120.500 -0.096 0.000 2.070 203 R HA -0.080 4.260 4.340 0.000 0.000 0.233 203 R C 2.222 178.475 176.300 -0.078 0.000 1.137 203 R CA 1.427 57.467 56.100 -0.100 0.000 0.945 203 R CB -0.249 29.958 30.300 -0.156 0.000 0.845 203 R HN 0.072 nan 8.270 nan 0.000 0.430 204 M N 0.513 120.079 119.600 -0.057 0.000 2.089 204 M HA -0.152 4.328 4.480 0.000 0.000 0.257 204 M C 2.407 178.698 176.300 -0.016 0.000 1.071 204 M CA 2.059 57.356 55.300 -0.005 0.000 1.096 204 M CB -0.825 31.822 32.600 0.077 0.000 1.330 204 M HN 0.548 nan 8.290 nan 0.000 0.403 205 G N 0.509 109.294 108.800 -0.026 0.000 2.469 205 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 205 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 205 G C 1.508 176.393 174.900 -0.026 0.000 1.136 205 G CA 0.673 45.757 45.100 -0.028 0.000 0.759 205 G HN 0.411 nan 8.290 nan 0.000 0.562 206 L N 0.204 121.408 121.223 -0.032 0.000 1.976 206 L HA -0.051 4.289 4.340 0.000 0.000 0.209 206 L C 2.819 179.676 176.870 -0.022 0.000 1.071 206 L CA 2.051 56.874 54.840 -0.027 0.000 0.746 206 L CB -0.492 41.549 42.059 -0.031 0.000 0.890 206 L HN 0.224 nan 8.230 nan 0.000 0.432 207 K N -0.596 119.791 120.400 -0.023 0.000 2.152 207 K HA -0.233 4.087 4.320 0.000 0.000 0.206 207 K C 1.978 178.571 176.600 -0.011 0.000 1.048 207 K CA 1.493 57.770 56.287 -0.017 0.000 0.933 207 K CB -0.204 32.286 32.500 -0.017 0.000 0.721 207 K HN 0.395 nan 8.250 nan 0.000 0.447 208 M N 0.947 120.541 119.600 -0.011 0.000 2.394 208 M HA -0.067 4.413 4.480 0.000 0.000 0.264 208 M C 1.619 177.912 176.300 -0.011 0.000 1.073 208 M CA 1.244 56.538 55.300 -0.009 0.000 1.111 208 M CB -0.019 32.575 32.600 -0.009 0.000 1.401 208 M HN 0.152 nan 8.290 nan 0.000 0.448 209 L N -0.298 120.917 121.223 -0.014 0.000 2.127 209 L HA -0.123 4.217 4.340 0.000 0.000 0.203 209 L C 2.257 179.119 176.870 -0.013 0.000 1.080 209 L CA 0.523 55.354 54.840 -0.014 0.000 0.768 209 L CB -0.347 41.702 42.059 -0.016 0.000 0.924 209 L HN 0.260 nan 8.230 nan 0.000 0.444 210 L N -1.345 119.871 121.223 -0.012 0.000 1.988 210 L HA -0.249 4.091 4.340 0.000 0.000 0.207 210 L C 2.600 179.465 176.870 -0.008 0.000 1.071 210 L CA 1.063 55.897 54.840 -0.010 0.000 0.744 210 L CB -0.479 41.574 42.059 -0.010 0.000 0.893 210 L HN 0.244 nan 8.230 nan 0.000 0.433 211 M N -0.407 119.189 119.600 -0.007 0.000 2.151 211 M HA -0.317 4.163 4.480 0.000 0.000 0.256 211 M C 2.341 178.639 176.300 -0.004 0.000 1.072 211 M CA 2.167 57.464 55.300 -0.004 0.000 1.090 211 M CB -0.431 32.167 32.600 -0.003 0.000 1.294 211 M HN 0.153 nan 8.290 nan 0.000 0.415 212 M N -0.630 118.967 119.600 -0.006 0.000 2.346 212 M HA -0.033 4.447 4.480 0.000 0.000 0.263 212 M C 1.593 177.888 176.300 -0.009 0.000 1.064 212 M CA 1.750 57.047 55.300 -0.006 0.000 1.083 212 M CB -0.599 31.995 32.600 -0.009 0.000 1.399 212 M HN 0.358 nan 8.290 nan 0.000 0.435 213 G N -1.203 107.591 108.800 -0.010 0.000 2.813 213 G HA2 0.069 4.029 3.960 0.000 0.000 0.209 213 G HA3 0.069 4.029 3.960 0.000 0.000 0.209 213 G C 1.226 176.122 174.900 -0.007 0.000 1.150 213 G CA 0.256 45.349 45.100 -0.012 0.000 0.785 213 G HN 0.479 nan 8.290 nan 0.000 0.535 214 L N -0.642 120.579 121.223 -0.002 0.000 2.425 214 L HA 0.355 4.695 4.340 0.000 0.000 0.215 214 L C 2.438 179.314 176.870 0.009 0.000 1.065 214 L CA 0.121 54.962 54.840 0.002 0.000 0.842 214 L CB 0.073 42.133 42.059 0.001 0.000 1.033 214 L HN 0.096 nan 8.230 nan 0.000 0.474 215 L N -0.846 120.382 121.223 0.009 0.000 2.249 215 L HA -0.052 4.288 4.340 0.000 0.000 0.207 215 L C 2.304 179.189 176.870 0.025 0.000 1.090 215 L CA 0.733 55.583 54.840 0.016 0.000 0.802 215 L CB -0.174 41.892 42.059 0.012 0.000 0.947 215 L HN 0.247 nan 8.230 nan 0.000 0.453 216 L N 0.253 121.485 121.223 0.015 0.000 2.017 216 L HA -0.131 4.209 4.340 0.000 0.000 0.208 216 L C -0.170 176.724 176.870 0.040 0.000 1.073 216 L CA 1.567 56.418 54.840 0.017 0.000 0.745 216 L CB -1.486 40.564 42.059 -0.015 0.000 0.894 216 L HN 0.234 nan 8.230 nan 0.000 0.432 217 P HA -0.123 nan 4.420 nan 0.000 0.216 217 P C 1.869 179.224 177.300 0.092 0.000 1.153 217 P CA 1.230 64.362 63.100 0.053 0.000 0.844 217 P CB 0.091 31.802 31.700 0.019 0.000 0.787 218 L N -0.731 120.528 121.223 0.059 0.000 1.955 218 L HA -0.154 4.186 4.340 0.000 0.000 0.213 218 L C 2.457 179.368 176.870 0.069 0.000 1.072 218 L CA 1.500 56.371 54.840 0.052 0.000 0.755 218 L CB -1.521 40.554 42.059 0.027 0.000 0.888 218 L HN -0.192 nan 8.230 nan 0.000 0.432 219 V N -0.971 118.985 119.914 0.070 0.000 2.546 219 V HA -0.329 3.791 4.120 0.000 0.000 0.254 219 V C 2.207 178.370 176.094 0.114 0.000 1.076 219 V CA 1.716 64.062 62.300 0.076 0.000 1.087 219 V CB -0.689 31.173 31.823 0.065 0.000 0.674 219 V HN 0.407 nan 8.190 nan 0.000 0.470 220 Y N 0.985 121.290 120.300 0.008 0.000 2.242 220 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 220 Y C 2.286 178.201 175.900 0.024 0.000 1.137 220 Y CA 1.163 59.267 58.100 0.006 0.000 1.181 220 Y CB -0.533 37.923 38.460 -0.007 0.000 0.989 220 Y HN 0.186 nan 8.280 nan 0.000 0.527 221 A N 0.904 123.772 122.820 0.080 0.000 1.841 221 A HA -0.259 4.061 4.320 0.000 0.000 0.216 221 A C 2.300 179.890 177.584 0.010 0.000 1.199 221 A CA 2.417 54.467 52.037 0.022 0.000 0.621 221 A CB -0.940 18.086 19.000 0.043 0.000 0.835 221 A HN 0.520 nan 8.150 nan 0.000 0.445 222 M N -0.418 119.197 119.600 0.024 0.000 2.124 222 M HA -0.279 4.201 4.480 0.000 0.000 0.253 222 M C 2.230 178.586 176.300 0.093 0.000 1.077 222 M CA 2.440 57.769 55.300 0.048 0.000 1.085 222 M CB -0.955 31.668 32.600 0.038 0.000 1.320 222 M HN 0.507 nan 8.290 nan 0.000 0.404 223 K N 0.672 121.092 120.400 0.033 0.000 2.147 223 K HA -0.147 4.173 4.320 0.000 0.000 0.205 223 K C 2.008 178.633 176.600 0.042 0.000 1.049 223 K CA 1.168 57.479 56.287 0.040 0.000 0.936 223 K CB 0.061 32.508 32.500 -0.089 0.000 0.722 223 K HN 0.406 nan 8.250 nan 0.000 0.446 224 R N -0.972 119.483 120.500 -0.076 0.000 2.161 224 R HA -0.062 4.278 4.340 0.000 0.000 0.213 224 R C 2.104 178.452 176.300 0.081 0.000 1.055 224 R CA 0.706 56.781 56.100 -0.041 0.000 0.996 224 R CB -0.784 29.424 30.300 -0.154 0.000 0.901 224 R HN 0.319 nan 8.270 nan 0.000 0.456 225 H N 2.278 121.349 119.070 0.001 0.000 2.251 225 H HA -0.084 4.472 4.556 0.000 0.000 0.294 225 H C 1.884 177.232 175.328 0.033 0.000 1.078 225 H CA 1.959 58.016 56.048 0.015 0.000 1.246 225 H CB 0.206 29.975 29.762 0.012 0.000 1.358 225 H HN -0.125 nan 8.280 nan 0.000 0.488 226 K N -0.185 120.285 120.400 0.115 0.000 1.978 226 K HA -0.195 4.125 4.320 0.000 0.000 0.214 226 K C 2.420 179.009 176.600 -0.018 0.000 1.049 226 K CA 1.549 57.834 56.287 -0.004 0.000 0.939 226 K CB -1.203 31.322 32.500 0.041 0.000 0.721 226 K HN 0.424 nan 8.250 nan 0.000 0.441 227 W N 2.382 123.641 121.300 -0.069 0.000 2.331 227 W HA -0.241 4.419 4.660 0.000 0.000 0.291 227 W C 2.626 179.100 176.519 -0.076 0.000 1.214 227 W CA 2.179 59.483 57.345 -0.069 0.000 1.228 227 W CB -0.867 28.552 29.460 -0.068 0.000 1.135 227 W HN 0.280 nan 8.180 nan 0.000 0.537 228 S N 0.001 115.763 115.700 0.105 0.000 2.393 228 S HA -0.346 4.124 4.470 0.000 0.000 0.234 228 S C 1.769 176.369 174.600 0.001 0.000 1.064 228 S CA 2.108 60.325 58.200 0.029 0.000 1.088 228 S CB -1.450 61.728 63.200 -0.036 0.000 0.939 228 S HN 0.139 nan 8.310 nan 0.000 0.448 229 V N 2.923 122.808 119.914 -0.049 0.000 2.250 229 V HA -0.257 3.863 4.120 0.000 0.000 0.250 229 V C 2.602 178.675 176.094 -0.036 0.000 1.060 229 V CA 2.416 64.678 62.300 -0.064 0.000 1.030 229 V CB -1.106 30.652 31.823 -0.107 0.000 0.643 229 V HN 0.518 nan 8.190 nan 0.000 0.445 230 L N -0.736 120.470 121.223 -0.029 0.000 2.005 230 L HA -0.119 4.221 4.340 0.000 0.000 0.207 230 L C 2.615 179.531 176.870 0.076 0.000 1.072 230 L CA 1.571 56.418 54.840 0.011 0.000 0.744 230 L CB -0.866 41.192 42.059 -0.001 0.000 0.895 230 L HN 0.191 nan 8.230 nan 0.000 0.433 231 K N 0.121 120.598 120.400 0.128 0.000 2.147 231 K HA -0.070 4.250 4.320 0.000 0.000 0.205 231 K C 2.230 178.861 176.600 0.051 0.000 1.049 231 K CA 1.366 57.712 56.287 0.099 0.000 0.936 231 K CB -0.287 32.272 32.500 0.099 0.000 0.722 231 K HN 0.214 nan 8.250 nan 0.000 0.446 232 S N 0.715 116.435 115.700 0.033 0.000 2.453 232 S HA -0.012 4.458 4.470 0.000 0.000 0.231 232 S C 0.731 175.338 174.600 0.012 0.000 1.005 232 S CA 0.289 58.499 58.200 0.017 0.000 0.949 232 S CB -0.010 63.193 63.200 0.005 0.000 0.774 232 S HN 0.264 nan 8.310 nan 0.000 0.510 233 R N 1.861 122.368 120.500 0.011 0.000 2.638 233 R HA 0.104 4.444 4.340 0.000 0.000 0.268 233 R C -0.198 176.108 176.300 0.010 0.000 1.006 233 R CA 0.623 56.726 56.100 0.005 0.000 1.088 233 R CB 0.269 30.569 30.300 0.001 0.000 0.950 233 R HN 0.031 nan 8.270 nan 0.000 0.419 234 K N 3.070 123.474 120.400 0.008 0.000 2.422 234 K HA 0.438 4.758 4.320 0.000 0.000 0.251 234 K C -0.489 176.119 176.600 0.013 0.000 0.933 234 K CA -0.686 55.608 56.287 0.012 0.000 0.798 234 K CB 2.006 34.513 32.500 0.012 0.000 1.238 234 K HN 0.379 nan 8.250 nan 0.000 0.428 235 L N 0.846 122.080 121.223 0.018 0.000 2.332 235 L HA 0.823 5.163 4.340 0.000 0.000 0.269 235 L C -0.273 176.622 176.870 0.041 0.000 1.016 235 L CA -1.134 53.721 54.840 0.024 0.000 0.809 235 L CB 1.846 43.916 42.059 0.019 0.000 1.280 235 L HN 0.735 nan 8.230 nan 0.000 0.447 236 A N 1.379 124.235 122.820 0.060 0.000 2.491 236 A HA 0.500 4.820 4.320 0.000 0.000 0.293 236 A C -2.072 175.603 177.584 0.151 0.000 1.047 236 A CA -0.380 51.708 52.037 0.085 0.000 0.735 236 A CB 1.215 20.246 19.000 0.051 0.000 1.281 236 A HN 0.518 nan 8.150 nan 0.000 0.398 237 Y N 2.712 123.011 120.300 -0.001 0.000 2.328 237 Y HA 0.679 5.229 4.550 0.000 0.000 0.336 237 Y C 0.066 175.965 175.900 -0.001 0.000 0.960 237 Y CA -1.185 56.914 58.100 -0.001 0.000 1.134 237 Y CB 1.315 39.775 38.460 -0.001 0.000 1.166 237 Y HN 0.626 nan 8.280 nan 0.000 0.464 238 R N 7.009 127.425 120.500 -0.140 0.000 2.738 238 R HA 0.255 4.595 4.340 0.000 0.000 0.280 238 R C -2.455 173.713 176.300 -0.220 0.000 1.456 238 R CA -1.485 54.497 56.100 -0.198 0.000 1.612 238 R CB 0.409 30.672 30.300 -0.061 0.000 1.286 238 R HN 0.623 nan 8.270 nan 0.000 0.660 239 P HA 0.001 nan 4.420 nan 0.000 0.269 239 P C -1.780 175.444 177.300 -0.127 0.000 1.205 239 P CA -0.595 62.369 63.100 -0.226 0.000 0.780 239 P CB 0.469 31.994 31.700 -0.291 0.000 0.858 240 P HA -0.047 nan 4.420 nan 0.000 0.220 240 P C 0.368 177.638 177.300 -0.051 0.000 1.152 240 P CA 0.869 63.940 63.100 -0.047 0.000 0.812 240 P CB 0.186 31.871 31.700 -0.025 0.000 0.792 241 K N 0.000 120.367 120.400 -0.055 0.000 2.780 241 K HA 0.000 4.320 4.320 0.000 0.000 0.191 241 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 241 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543