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 2x5v_1_H DATA FIRST_RESID 2 DATA SEQUENCE YHGALAQHLD IAQLVWYAQW LVIWTVVLLY LRREDRREGY PLVEXXXXXX DATA SEQUENCE XXXXXXXXXE LPYPKTFVLP HGGTVTVPRR RPETRELKLA QTDGFEGAPL DATA SEQUENCE QPTGNPLVDA VGPASYAERA EVVDATVDGK AKIVPLRVAT DFSIAEGDVD DATA SEQUENCE PRGLPVVAAD GVEAGTVTDL WVDRSEHYFR YLELSVAGSA RTALIPLGFC DATA SEQUENCE DVKKDKIVVT SILSEQFANV PRLQSRDQIT LREEDKVSAY YAGGLLYATP DATA SEQUENCE ERAESLL 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.832 175.900 -0.113 0.000 1.272 2 Y CA 0.000 58.063 58.100 -0.061 0.000 1.940 2 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 3 H N 0.963 120.149 119.070 0.192 0.000 2.722 3 H HA 0.408 4.963 4.556 -0.003 0.000 0.328 3 H C 1.136 176.521 175.328 0.095 0.000 1.067 3 H CA 1.486 57.598 56.048 0.106 0.000 1.447 3 H CB 1.100 30.905 29.762 0.073 0.000 1.469 3 H HN 0.972 nan 8.280 nan 0.000 0.544 4 G N 1.827 110.732 108.800 0.176 0.000 2.195 4 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.246 4 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.246 4 G C 0.476 175.436 174.900 0.099 0.000 0.984 4 G CA 0.060 45.232 45.100 0.120 0.000 0.633 4 G HN 0.904 nan 8.290 nan 0.000 0.525 5 A N -0.252 122.636 122.820 0.114 0.000 2.304 5 A HA 0.901 5.219 4.320 -0.003 0.000 0.271 5 A C 0.335 177.963 177.584 0.074 0.000 1.091 5 A CA 0.181 52.281 52.037 0.105 0.000 0.812 5 A CB 0.741 19.837 19.000 0.159 0.000 1.056 5 A HN 0.906 nan 8.150 nan 0.000 0.489 6 L N -0.490 120.770 121.223 0.061 0.000 2.223 6 L HA 0.678 5.016 4.340 -0.003 0.000 0.243 6 L C 0.728 177.609 176.870 0.018 0.000 1.105 6 L CA -1.151 53.713 54.840 0.039 0.000 0.943 6 L CB 1.374 43.460 42.059 0.045 0.000 1.542 6 L HN 0.841 nan 8.230 nan 0.000 0.437 7 A N 0.286 123.108 122.820 0.003 0.000 2.547 7 A HA 0.325 4.644 4.320 -0.003 0.000 0.233 7 A C 0.123 177.681 177.584 -0.044 0.000 1.067 7 A CA 0.223 52.246 52.037 -0.023 0.000 0.763 7 A CB 0.096 19.085 19.000 -0.017 0.000 1.007 7 A HN 0.735 nan 8.150 nan 0.000 0.506 8 Q N -0.171 119.565 119.800 -0.107 0.000 1.221 8 Q HA -0.261 4.078 4.340 -0.003 0.000 0.317 8 Q C -0.226 175.580 176.000 -0.323 0.000 0.997 8 Q CA 2.183 57.861 55.803 -0.207 0.000 0.719 8 Q CB -1.056 27.637 28.738 -0.076 0.000 4.255 8 Q HN 1.028 nan 8.270 nan 0.000 0.500 9 H N -0.056 119.035 119.070 0.035 0.000 2.476 9 H HA 0.629 5.183 4.556 -0.003 0.000 0.256 9 H C -0.696 174.660 175.328 0.046 0.000 1.321 9 H CA -0.235 55.837 56.048 0.040 0.000 1.056 9 H CB 0.248 30.029 29.762 0.033 0.000 1.643 9 H HN 0.062 nan 8.280 nan 0.000 0.541 10 L N 2.125 123.414 121.223 0.110 0.000 2.385 10 L HA 0.341 4.680 4.340 -0.003 0.000 0.273 10 L C -0.944 175.979 176.870 0.090 0.000 0.990 10 L CA -0.727 54.175 54.840 0.103 0.000 0.821 10 L CB 1.772 43.881 42.059 0.084 0.000 1.279 10 L HN 0.416 nan 8.230 nan 0.000 0.412 11 D N 1.653 122.110 120.400 0.095 0.000 2.527 11 D HA 0.412 5.050 4.640 -0.003 0.000 0.233 11 D C 1.095 177.451 176.300 0.094 0.000 1.063 11 D CA -0.732 53.318 54.000 0.084 0.000 0.880 11 D CB 1.141 41.980 40.800 0.065 0.000 1.457 11 D HN 0.347 nan 8.370 nan 0.000 0.475 12 I N 0.602 121.223 120.570 0.085 0.000 2.143 12 I HA -0.372 3.797 4.170 -0.003 0.000 0.245 12 I C 2.411 178.590 176.117 0.103 0.000 1.068 12 I CA 2.027 63.381 61.300 0.090 0.000 1.326 12 I CB -0.436 37.609 38.000 0.075 0.000 1.028 12 I HN 0.672 nan 8.210 nan 0.000 0.412 13 A N -0.093 122.777 122.820 0.084 0.000 1.917 13 A HA -0.330 3.988 4.320 -0.003 0.000 0.219 13 A C 2.307 179.968 177.584 0.129 0.000 1.182 13 A CA 2.167 54.254 52.037 0.082 0.000 0.633 13 A CB -0.824 18.198 19.000 0.037 0.000 0.819 13 A HN 0.578 nan 8.150 nan 0.000 0.448 14 Q N -0.570 119.310 119.800 0.134 0.000 2.124 14 Q HA -0.134 4.204 4.340 -0.003 0.000 0.202 14 Q C 1.950 178.193 176.000 0.405 0.000 0.977 14 Q CA 1.516 57.444 55.803 0.208 0.000 0.850 14 Q CB -0.185 28.670 28.738 0.195 0.000 0.901 14 Q HN 0.729 nan 8.270 nan 0.000 0.429 15 L N -0.584 120.835 121.223 0.328 0.000 2.131 15 L HA -0.090 4.249 4.340 -0.003 0.000 0.206 15 L C 2.314 179.377 176.870 0.322 0.000 1.087 15 L CA 0.383 55.437 54.840 0.357 0.000 0.767 15 L CB -0.212 41.971 42.059 0.206 0.000 0.917 15 L HN 0.090 nan 8.230 nan 0.000 0.441 16 V N -1.049 119.002 119.914 0.228 0.000 2.594 16 V HA -0.268 3.850 4.120 -0.003 0.000 0.253 16 V C 2.064 178.262 176.094 0.173 0.000 1.069 16 V CA 1.580 63.978 62.300 0.163 0.000 1.082 16 V CB -0.628 31.260 31.823 0.108 0.000 0.680 16 V HN 0.610 nan 8.190 nan 0.000 0.469 17 W N 0.250 121.563 121.300 0.023 0.000 2.363 17 W HA -0.202 4.456 4.660 -0.002 0.000 0.296 17 W C 2.277 178.781 176.519 -0.025 0.000 1.212 17 W CA 1.545 58.849 57.345 -0.069 0.000 1.260 17 W CB -0.376 28.997 29.460 -0.145 0.000 1.131 17 W HN 0.325 nan 8.180 nan 0.000 0.530 18 Y N 0.204 120.624 120.300 0.201 0.000 2.133 18 Y HA -0.114 4.434 4.550 -0.003 0.000 0.287 18 Y C 2.700 178.616 175.900 0.026 0.000 1.134 18 Y CA 2.103 60.240 58.100 0.061 0.000 1.133 18 Y CB -1.547 37.012 38.460 0.165 0.000 0.987 18 Y HN -0.009 nan 8.280 nan 0.000 0.502 19 A N 0.009 122.948 122.820 0.199 0.000 1.903 19 A HA -0.384 3.935 4.320 -0.003 0.000 0.219 19 A C 2.146 179.740 177.584 0.017 0.000 1.191 19 A CA 2.385 54.483 52.037 0.102 0.000 0.638 19 A CB -0.982 18.071 19.000 0.087 0.000 0.823 19 A HN 0.488 nan 8.150 nan 0.000 0.451 20 Q N -1.261 118.493 119.800 -0.076 0.000 2.061 20 Q HA -0.198 4.141 4.340 -0.003 0.000 0.204 20 Q C 1.802 177.650 176.000 -0.253 0.000 0.984 20 Q CA 2.200 57.875 55.803 -0.214 0.000 0.846 20 Q CB -0.467 28.066 28.738 -0.341 0.000 0.902 20 Q HN 0.794 nan 8.270 nan 0.000 0.421 21 W N -0.742 120.396 121.300 -0.269 0.000 2.388 21 W HA -0.084 4.575 4.660 -0.003 0.000 0.294 21 W C 1.832 178.361 176.519 0.016 0.000 1.212 21 W CA 0.320 57.546 57.345 -0.197 0.000 1.271 21 W CB -0.052 29.220 29.460 -0.314 0.000 1.126 21 W HN 0.240 nan 8.180 nan 0.000 0.535 22 L N -0.619 120.759 121.223 0.258 0.000 2.131 22 L HA -0.126 4.213 4.340 -0.003 0.000 0.206 22 L C 2.151 179.117 176.870 0.160 0.000 1.087 22 L CA 1.247 56.223 54.840 0.227 0.000 0.767 22 L CB -0.767 41.389 42.059 0.161 0.000 0.917 22 L HN -0.220 nan 8.230 nan 0.000 0.441 23 V N -0.403 119.557 119.914 0.077 0.000 2.358 23 V HA -0.304 3.814 4.120 -0.003 0.000 0.246 23 V C 2.346 178.446 176.094 0.009 0.000 1.047 23 V CA 1.987 64.304 62.300 0.028 0.000 1.035 23 V CB -0.416 31.395 31.823 -0.018 0.000 0.658 23 V HN 0.327 nan 8.190 nan 0.000 0.452 24 I N -1.144 119.397 120.570 -0.048 0.000 2.069 24 I HA -0.320 3.849 4.170 -0.003 0.000 0.237 24 I C 2.392 178.450 176.117 -0.098 0.000 1.053 24 I CA 2.465 63.668 61.300 -0.161 0.000 1.311 24 I CB -0.365 37.426 38.000 -0.349 0.000 1.030 24 I HN 0.332 nan 8.210 nan 0.000 0.398 25 W N 0.456 121.820 121.300 0.107 0.000 2.425 25 W HA -0.159 4.499 4.660 -0.003 0.000 0.277 25 W C 2.700 179.256 176.519 0.062 0.000 1.231 25 W CA 0.950 58.350 57.345 0.092 0.000 1.248 25 W CB -0.682 28.833 29.460 0.092 0.000 1.117 25 W HN 0.068 nan 8.180 nan 0.000 0.568 26 T N 0.437 115.149 114.554 0.262 0.000 2.622 26 T HA -0.240 4.108 4.350 -0.003 0.000 0.266 26 T C 1.860 176.648 174.700 0.147 0.000 1.047 26 T CA 1.936 64.136 62.100 0.167 0.000 1.159 26 T CB -0.904 68.028 68.868 0.107 0.000 0.863 26 T HN -0.124 nan 8.240 nan 0.000 0.422 27 V N 1.199 121.177 119.914 0.107 0.000 2.287 27 V HA -0.179 3.939 4.120 -0.003 0.000 0.248 27 V C 2.654 178.839 176.094 0.152 0.000 1.053 27 V CA 1.501 63.869 62.300 0.112 0.000 1.027 27 V CB -0.731 31.120 31.823 0.048 0.000 0.646 27 V HN 0.311 nan 8.190 nan 0.000 0.447 28 V N -0.305 119.678 119.914 0.115 0.000 2.237 28 V HA -0.262 3.857 4.120 -0.003 0.000 0.245 28 V C 2.242 178.428 176.094 0.152 0.000 1.046 28 V CA 2.302 64.671 62.300 0.115 0.000 1.007 28 V CB -0.556 31.329 31.823 0.103 0.000 0.638 28 V HN 0.429 nan 8.190 nan 0.000 0.445 29 L N -1.051 120.301 121.223 0.214 0.000 2.072 29 L HA -0.109 4.229 4.340 -0.003 0.000 0.205 29 L C 2.108 179.044 176.870 0.110 0.000 1.079 29 L CA 1.072 56.009 54.840 0.162 0.000 0.752 29 L CB -0.400 41.763 42.059 0.173 0.000 0.906 29 L HN 0.284 nan 8.230 nan 0.000 0.436 30 L N -2.391 118.910 121.223 0.130 0.000 2.567 30 L HA 0.015 4.354 4.340 -0.003 0.000 0.225 30 L C 1.347 178.323 176.870 0.177 0.000 1.119 30 L CA 1.103 56.015 54.840 0.120 0.000 0.871 30 L CB -0.379 41.744 42.059 0.108 0.000 1.036 30 L HN 0.196 nan 8.230 nan 0.000 0.459 31 Y N -1.370 118.944 120.300 0.023 0.000 3.224 31 Y HA 0.183 4.732 4.550 -0.002 0.000 0.184 31 Y C 1.914 177.815 175.900 0.003 0.000 0.891 31 Y CA 0.263 58.368 58.100 0.008 0.000 1.736 31 Y CB -0.145 38.317 38.460 0.003 0.000 1.411 31 Y HN -0.125 nan 8.280 nan 0.000 0.402 32 L N 0.744 121.880 121.223 -0.146 0.000 2.079 32 L HA -0.209 4.130 4.340 -0.003 0.000 0.210 32 L C 2.226 178.977 176.870 -0.199 0.000 1.081 32 L CA 1.387 56.067 54.840 -0.266 0.000 0.752 32 L CB -0.462 41.566 42.059 -0.051 0.000 0.896 32 L HN 0.196 nan 8.230 nan 0.000 0.433 33 R N -0.081 120.362 120.500 -0.095 0.000 2.236 33 R HA -0.003 4.336 4.340 -0.003 0.000 0.208 33 R C 2.220 178.444 176.300 -0.126 0.000 1.036 33 R CA 0.694 56.749 56.100 -0.075 0.000 1.001 33 R CB -0.201 30.098 30.300 -0.002 0.000 0.896 33 R HN 0.389 nan 8.270 nan 0.000 0.464 34 R N 0.102 120.516 120.500 -0.143 0.000 2.140 34 R HA 0.028 4.367 4.340 -0.003 0.000 0.213 34 R C 1.624 177.800 176.300 -0.206 0.000 1.059 34 R CA 0.445 56.452 56.100 -0.155 0.000 1.000 34 R CB 0.182 30.434 30.300 -0.081 0.000 0.910 34 R HN 0.033 nan 8.270 nan 0.000 0.455 35 E N 0.763 120.791 120.200 -0.286 0.000 2.268 35 E HA -0.139 4.209 4.350 -0.003 0.000 0.195 35 E C 0.820 177.308 176.600 -0.187 0.000 0.995 35 E CA 0.891 57.128 56.400 -0.272 0.000 0.836 35 E CB 0.046 29.481 29.700 -0.442 0.000 0.763 35 E HN 0.301 nan 8.360 nan 0.000 0.491 36 D N 0.315 120.601 120.400 -0.190 0.000 2.277 36 D HA -0.058 4.580 4.640 -0.003 0.000 0.208 36 D C 0.994 177.159 176.300 -0.226 0.000 0.962 36 D CA 0.509 54.417 54.000 -0.152 0.000 0.865 36 D CB 0.008 40.736 40.800 -0.121 0.000 0.939 36 D HN 0.140 nan 8.370 nan 0.000 0.510 37 R N 0.483 120.767 120.500 -0.359 0.000 2.568 37 R HA 0.269 4.607 4.340 -0.003 0.000 0.288 37 R C 1.251 177.363 176.300 -0.314 0.000 1.077 37 R CA -0.135 55.556 56.100 -0.683 0.000 1.102 37 R CB 0.432 30.193 30.300 -0.898 0.000 1.278 37 R HN 0.014 nan 8.270 nan 0.000 0.560 38 R N 0.616 121.039 120.500 -0.128 0.000 2.297 38 R HA 0.076 4.414 4.340 -0.003 0.000 0.197 38 R C -0.139 176.195 176.300 0.056 0.000 0.943 38 R CA 0.580 56.672 56.100 -0.015 0.000 1.038 38 R CB 0.464 30.771 30.300 0.012 0.000 0.957 38 R HN 0.099 nan 8.270 nan 0.000 0.484 39 E N -0.132 120.120 120.200 0.085 0.000 2.244 39 E HA 0.253 4.602 4.350 -0.003 0.000 0.260 39 E C 0.087 176.816 176.600 0.216 0.000 0.884 39 E CA -0.266 56.207 56.400 0.122 0.000 0.777 39 E CB 1.878 31.628 29.700 0.082 0.000 1.197 39 E HN 0.258 nan 8.360 nan 0.000 0.416 40 G N 2.510 111.414 108.800 0.173 0.000 2.176 40 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.232 40 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.232 40 G C -0.411 174.519 174.900 0.051 0.000 0.986 40 G CA -0.188 44.978 45.100 0.111 0.000 0.643 40 G HN 0.376 nan 8.290 nan 0.000 0.522 41 Y N 1.836 122.134 120.300 -0.002 0.000 2.387 41 Y HA 0.618 5.168 4.550 -0.001 0.000 0.336 41 Y C -1.432 174.464 175.900 -0.007 0.000 1.067 41 Y CA -2.149 55.948 58.100 -0.005 0.000 1.114 41 Y CB 1.560 40.019 38.460 -0.003 0.000 1.208 41 Y HN 0.047 nan 8.280 nan 0.000 0.458 42 P HA 0.263 nan 4.420 nan 0.000 0.276 42 P C -0.643 176.565 177.300 -0.153 0.000 1.261 42 P CA -0.458 62.658 63.100 0.026 0.000 0.800 42 P CB 1.120 32.839 31.700 0.033 0.000 1.066 43 L N -0.001 121.079 121.223 -0.237 0.000 2.472 43 L HA 0.404 4.742 4.340 -0.003 0.000 0.260 43 L C 0.685 177.469 176.870 -0.144 0.000 1.209 43 L CA -0.620 54.060 54.840 -0.266 0.000 0.817 43 L CB 0.482 42.383 42.059 -0.265 0.000 1.106 43 L HN 0.242 nan 8.230 nan 0.000 0.479 44 V N -1.987 117.848 119.914 -0.132 0.000 3.007 44 V HA 0.599 4.717 4.120 -0.003 0.000 0.311 44 V C -0.246 175.798 176.094 -0.084 0.000 1.120 44 V CA -0.794 61.451 62.300 -0.092 0.000 0.980 44 V CB 1.690 33.463 31.823 -0.083 0.000 1.033 44 V HN 0.934 nan 8.190 nan 0.000 0.429 62 L N 3.246 124.479 121.223 0.017 0.000 2.350 62 L HA 0.553 4.891 4.340 -0.003 0.000 0.275 62 L C -1.714 175.163 176.870 0.012 0.000 1.099 62 L CA -1.913 52.928 54.840 0.003 0.000 0.808 62 L CB 0.231 42.309 42.059 0.031 0.000 1.149 62 L HN 0.088 nan 8.230 nan 0.000 0.442 63 P HA 0.068 nan 4.420 nan 0.000 0.276 63 P C -1.138 176.210 177.300 0.079 0.000 1.252 63 P CA -0.439 62.688 63.100 0.045 0.000 0.802 63 P CB 0.543 32.256 31.700 0.020 0.000 1.035 64 Y N 1.823 122.119 120.300 -0.006 0.000 2.537 64 Y HA 0.159 4.708 4.550 -0.002 0.000 0.339 64 Y C -1.603 174.287 175.900 -0.016 0.000 1.066 64 Y CA -1.444 56.651 58.100 -0.007 0.000 1.357 64 Y CB -0.421 38.035 38.460 -0.006 0.000 1.175 64 Y HN 0.307 nan 8.280 nan 0.000 0.525 65 P HA -0.052 nan 4.420 nan 0.000 0.266 65 P C -1.265 176.069 177.300 0.058 0.000 1.186 65 P CA 0.135 63.222 63.100 -0.021 0.000 0.767 65 P CB 0.475 32.113 31.700 -0.105 0.000 0.820 66 K N 1.407 121.807 120.400 -0.001 0.000 2.244 66 K HA 0.409 4.728 4.320 -0.003 0.000 0.260 66 K C -0.763 175.744 176.600 -0.155 0.000 0.951 66 K CA -0.449 55.780 56.287 -0.098 0.000 0.826 66 K CB 0.853 33.239 32.500 -0.190 0.000 1.108 66 K HN 0.367 nan 8.250 nan 0.000 0.433 67 T N 3.424 117.874 114.554 -0.173 0.000 2.875 67 T HA 0.411 4.760 4.350 -0.003 0.000 0.284 67 T C -0.682 173.850 174.700 -0.279 0.000 0.995 67 T CA -0.339 61.691 62.100 -0.117 0.000 1.060 67 T CB 0.381 69.233 68.868 -0.026 0.000 0.967 67 T HN 0.281 nan 8.240 nan 0.000 0.476 68 F N 1.275 121.239 119.950 0.024 0.000 2.426 68 F HA 0.432 4.958 4.527 -0.003 0.000 0.348 68 F C 0.087 175.894 175.800 0.011 0.000 1.124 68 F CA -1.056 56.953 58.000 0.016 0.000 1.008 68 F CB 1.329 40.337 39.000 0.013 0.000 1.139 68 F HN 0.199 nan 8.300 nan 0.000 0.452 69 V N 5.802 125.808 119.914 0.153 0.000 2.405 69 V HA 0.152 4.270 4.120 -0.003 0.000 0.264 69 V C 0.388 176.533 176.094 0.084 0.000 1.048 69 V CA -0.441 61.915 62.300 0.093 0.000 0.966 69 V CB 0.488 32.341 31.823 0.051 0.000 1.015 69 V HN 0.545 nan 8.190 nan 0.000 0.477 70 L N 8.456 129.716 121.223 0.062 0.000 2.452 70 L HA 0.242 4.580 4.340 -0.003 0.000 0.267 70 L C -0.556 176.283 176.870 -0.052 0.000 1.188 70 L CA -1.194 53.656 54.840 0.016 0.000 0.821 70 L CB 0.636 42.713 42.059 0.030 0.000 1.102 70 L HN 0.461 nan 8.230 nan 0.000 0.470 71 P HA -0.143 nan 4.420 nan 0.000 0.217 71 P C 0.359 177.441 177.300 -0.364 0.000 1.151 71 P CA 1.412 64.313 63.100 -0.331 0.000 0.828 71 P CB 0.178 31.536 31.700 -0.570 0.000 0.788 72 H N 0.143 119.230 119.070 0.028 0.000 2.421 72 H HA 0.500 5.054 4.556 -0.003 0.000 0.241 72 H C 0.985 176.329 175.328 0.027 0.000 1.428 72 H CA 0.037 56.100 56.048 0.026 0.000 1.136 72 H CB -0.376 29.399 29.762 0.023 0.000 1.612 72 H HN 0.191 nan 8.280 nan 0.000 0.537 73 G N 0.024 108.874 108.800 0.083 0.000 2.716 73 G HA2 0.197 4.155 3.960 -0.003 0.000 0.686 73 G HA3 0.197 4.155 3.960 -0.003 0.000 0.686 73 G C 0.226 175.161 174.900 0.058 0.000 1.337 73 G CA -0.222 44.917 45.100 0.066 0.000 0.829 73 G HN 1.017 nan 8.290 nan 0.000 0.599 74 G N -0.755 108.074 108.800 0.049 0.000 2.796 74 G HA2 0.499 4.457 3.960 -0.003 0.000 0.571 74 G HA3 0.499 4.457 3.960 -0.003 0.000 0.571 74 G C 0.360 175.292 174.900 0.053 0.000 1.370 74 G CA 0.745 45.874 45.100 0.049 0.000 0.856 74 G HN 3.109 nan 8.290 nan 0.000 0.538 75 T N -3.791 110.797 114.554 0.058 0.000 2.812 75 T HA 0.862 5.210 4.350 -0.003 0.000 0.294 75 T C -0.839 173.911 174.700 0.084 0.000 1.159 75 T CA -0.058 62.087 62.100 0.074 0.000 1.008 75 T CB 2.088 70.993 68.868 0.062 0.000 1.289 75 T HN 2.333 nan 8.240 nan 0.000 0.514 76 V N 1.169 121.154 119.914 0.117 0.000 2.663 76 V HA 0.490 4.608 4.120 -0.003 0.000 0.286 76 V C -0.823 175.368 176.094 0.162 0.000 1.085 76 V CA -0.238 62.135 62.300 0.123 0.000 0.916 76 V CB 1.606 33.500 31.823 0.117 0.000 1.039 76 V HN 1.232 nan 8.190 nan 0.000 0.453 77 T N 6.515 121.131 114.554 0.103 0.000 2.817 77 T HA 0.583 4.931 4.350 -0.003 0.000 0.293 77 T C -0.106 174.655 174.700 0.102 0.000 0.964 77 T CA 0.056 62.208 62.100 0.086 0.000 1.085 77 T CB 1.252 70.141 68.868 0.035 0.000 0.921 77 T HN 1.101 nan 8.240 nan 0.000 0.502 78 V N 2.410 122.401 119.914 0.128 0.000 2.667 78 V HA 0.781 4.900 4.120 -0.003 0.000 0.308 78 V C -2.531 173.611 176.094 0.081 0.000 1.048 78 V CA -2.805 59.571 62.300 0.127 0.000 0.928 78 V CB 1.299 33.247 31.823 0.208 0.000 1.004 78 V HN 0.597 nan 8.190 nan 0.000 0.444 79 P HA 0.314 nan 4.420 nan 0.000 0.274 79 P C -0.680 176.654 177.300 0.057 0.000 1.237 79 P CA -0.534 62.609 63.100 0.071 0.000 0.793 79 P CB 0.574 32.316 31.700 0.071 0.000 0.977 80 R N 1.400 121.932 120.500 0.053 0.000 2.491 80 R HA 0.378 4.717 4.340 -0.003 0.000 0.283 80 R C -0.195 176.123 176.300 0.030 0.000 1.072 80 R CA -0.409 55.716 56.100 0.042 0.000 1.048 80 R CB 0.325 30.650 30.300 0.041 0.000 0.983 80 R HN 0.257 nan 8.270 nan 0.000 0.450 81 R N 3.256 123.770 120.500 0.024 0.000 2.310 81 R HA 0.338 4.677 4.340 -0.003 0.000 0.324 81 R C -0.436 175.873 176.300 0.016 0.000 0.955 81 R CA -0.998 55.111 56.100 0.015 0.000 0.830 81 R CB 1.105 31.411 30.300 0.009 0.000 1.154 81 R HN 0.552 nan 8.270 nan 0.000 0.458 82 R N 2.602 123.110 120.500 0.014 0.000 2.410 82 R HA 0.242 4.581 4.340 -0.003 0.000 0.288 82 R C -1.376 174.931 176.300 0.011 0.000 1.051 82 R CA -1.925 54.184 56.100 0.016 0.000 1.021 82 R CB 0.334 30.645 30.300 0.017 0.000 1.032 82 R HN 0.316 nan 8.270 nan 0.000 0.481 83 P HA -0.028 nan 4.420 nan 0.000 0.225 83 P C -0.341 176.964 177.300 0.009 0.000 1.148 83 P CA 1.243 64.350 63.100 0.011 0.000 0.779 83 P CB 0.496 32.203 31.700 0.013 0.000 0.780 84 E N -1.433 118.773 120.200 0.010 0.000 2.266 84 E HA 0.306 4.654 4.350 -0.003 0.000 0.268 84 E C -0.651 175.950 176.600 0.003 0.000 0.879 84 E CA -0.350 56.055 56.400 0.008 0.000 0.762 84 E CB 2.206 31.915 29.700 0.015 0.000 1.199 84 E HN -0.277 nan 8.360 nan 0.000 0.422 85 T N 1.643 116.195 114.554 -0.004 0.000 2.758 85 T HA 0.328 4.677 4.350 -0.003 0.000 0.285 85 T C -0.104 174.587 174.700 -0.015 0.000 0.981 85 T CA -0.619 61.473 62.100 -0.013 0.000 0.965 85 T CB 0.493 69.351 68.868 -0.017 0.000 0.927 85 T HN 0.356 nan 8.240 nan 0.000 0.448 86 R N 3.643 124.127 120.500 -0.027 0.000 2.543 86 R HA 0.221 4.559 4.340 -0.003 0.000 0.277 86 R C 0.198 176.478 176.300 -0.034 0.000 1.074 86 R CA -0.372 55.711 56.100 -0.028 0.000 1.076 86 R CB 0.534 30.799 30.300 -0.058 0.000 0.993 86 R HN 0.705 nan 8.270 nan 0.000 0.459 87 E N 3.987 124.175 120.200 -0.021 0.000 2.289 87 E HA 0.096 4.444 4.350 -0.003 0.000 0.278 87 E C -0.961 175.621 176.600 -0.030 0.000 1.032 87 E CA -0.328 56.059 56.400 -0.022 0.000 0.854 87 E CB 0.704 30.397 29.700 -0.012 0.000 1.046 87 E HN 0.457 nan 8.360 nan 0.000 0.409 88 L N 5.593 126.796 121.223 -0.034 0.000 2.276 88 L HA 0.288 4.627 4.340 -0.003 0.000 0.286 88 L C 0.232 177.085 176.870 -0.030 0.000 1.024 88 L CA -0.491 54.326 54.840 -0.037 0.000 0.826 88 L CB 1.017 43.050 42.059 -0.043 0.000 1.211 88 L HN 0.394 nan 8.230 nan 0.000 0.422 89 K N 5.792 126.174 120.400 -0.029 0.000 2.121 89 K HA 0.345 4.664 4.320 -0.003 0.000 0.235 89 K C -0.631 175.947 176.600 -0.035 0.000 1.200 89 K CA 0.126 56.395 56.287 -0.030 0.000 1.115 89 K CB -0.019 32.462 32.500 -0.032 0.000 1.474 89 K HN 0.487 nan 8.250 nan 0.000 0.295 90 L N 0.024 121.230 121.223 -0.029 0.000 2.194 90 L HA 0.780 5.118 4.340 -0.003 0.000 0.248 90 L C -0.885 175.974 176.870 -0.020 0.000 1.071 90 L CA -1.196 53.629 54.840 -0.025 0.000 0.901 90 L CB 1.970 44.018 42.059 -0.018 0.000 1.497 90 L HN 0.291 nan 8.230 nan 0.000 0.442 91 A N 0.601 123.413 122.820 -0.013 0.000 2.513 91 A HA 0.443 4.761 4.320 -0.003 0.000 0.296 91 A C -1.273 176.309 177.584 -0.003 0.000 1.052 91 A CA -0.647 51.384 52.037 -0.010 0.000 0.714 91 A CB 1.451 20.445 19.000 -0.010 0.000 1.279 91 A HN 0.596 nan 8.150 nan 0.000 0.397 92 Q N 2.010 121.808 119.800 -0.004 0.000 2.310 92 Q HA 0.076 4.414 4.340 -0.003 0.000 0.315 92 Q C 0.736 176.743 176.000 0.012 0.000 1.081 92 Q CA 0.890 56.694 55.803 0.002 0.000 0.981 92 Q CB 0.131 28.869 28.738 -0.001 0.000 1.184 92 Q HN 0.935 nan 8.270 nan 0.000 0.389 93 T N -0.308 114.259 114.554 0.023 0.000 2.755 93 T HA 0.005 4.354 4.350 -0.003 0.000 0.251 93 T C 0.193 174.916 174.700 0.038 0.000 1.044 93 T CA 1.152 63.270 62.100 0.031 0.000 1.154 93 T CB 0.187 69.081 68.868 0.042 0.000 0.866 93 T HN 0.665 nan 8.240 nan 0.000 0.416 94 D N -0.437 119.998 120.400 0.058 0.000 2.531 94 D HA 0.560 5.198 4.640 -0.003 0.000 0.244 94 D C 0.904 177.254 176.300 0.083 0.000 1.090 94 D CA -0.388 53.656 54.000 0.073 0.000 0.989 94 D CB 1.835 42.695 40.800 0.101 0.000 1.433 94 D HN 0.223 nan 8.370 nan 0.000 0.492 95 G N 0.393 109.243 108.800 0.085 0.000 2.956 95 G HA2 -0.043 3.915 3.960 -0.003 0.000 0.207 95 G HA3 -0.043 3.915 3.960 -0.003 0.000 0.207 95 G C 0.523 175.502 174.900 0.131 0.000 1.162 95 G CA -0.008 45.139 45.100 0.078 0.000 0.796 95 G HN 0.266 nan 8.290 nan 0.000 0.527 96 F N 1.264 121.211 119.950 -0.005 0.000 2.471 96 F HA 0.243 4.767 4.527 -0.004 0.000 0.353 96 F C 1.460 177.256 175.800 -0.006 0.000 1.113 96 F CA -1.419 56.578 58.000 -0.005 0.000 1.262 96 F CB 1.010 40.008 39.000 -0.004 0.000 1.146 96 F HN 0.273 nan 8.300 nan 0.000 0.578 97 E N 3.213 123.047 120.200 -0.610 0.000 2.065 97 E HA -0.166 4.183 4.350 -0.003 0.000 0.201 97 E C 1.184 177.348 176.600 -0.727 0.000 1.016 97 E CA 1.688 57.725 56.400 -0.604 0.000 0.818 97 E CB -0.435 28.971 29.700 -0.490 0.000 0.749 97 E HN 0.846 nan 8.360 nan 0.000 0.453 98 G N -0.280 107.696 108.800 -1.374 0.000 4.294 98 G HA2 0.533 4.491 3.960 -0.003 0.000 0.301 98 G HA3 0.533 4.491 3.960 -0.003 0.000 0.301 98 G C -0.513 174.237 174.900 -0.250 0.000 1.321 98 G CA 0.107 44.812 45.100 -0.659 0.000 1.190 98 G HN 0.362 nan 8.290 nan 0.000 0.600 99 A N 1.625 124.367 122.820 -0.130 0.000 2.354 99 A HA 0.752 5.071 4.320 -0.003 0.000 0.269 99 A C -1.416 176.190 177.584 0.037 0.000 1.109 99 A CA -1.101 50.999 52.037 0.106 0.000 0.800 99 A CB 0.771 19.849 19.000 0.130 0.000 1.045 99 A HN 0.339 nan 8.150 nan 0.000 0.489 100 P HA 0.369 nan 4.420 nan 0.000 0.275 100 P C -0.965 176.350 177.300 0.025 0.000 1.270 100 P CA -0.099 63.022 63.100 0.035 0.000 0.791 100 P CB 0.417 32.143 31.700 0.045 0.000 1.089 101 L N -0.331 120.906 121.223 0.023 0.000 2.385 101 L HA 0.448 4.786 4.340 -0.003 0.000 0.273 101 L C 0.324 177.211 176.870 0.029 0.000 0.990 101 L CA -0.725 54.126 54.840 0.018 0.000 0.821 101 L CB 1.866 43.928 42.059 0.006 0.000 1.279 101 L HN 0.391 nan 8.230 nan 0.000 0.412 102 Q N 4.355 124.168 119.800 0.022 0.000 2.230 102 Q HA 0.455 4.793 4.340 -0.003 0.000 0.253 102 Q C -2.390 173.609 176.000 -0.001 0.000 0.919 102 Q CA -1.825 53.992 55.803 0.023 0.000 0.908 102 Q CB 2.063 30.813 28.738 0.019 0.000 1.245 102 Q HN 0.274 nan 8.270 nan 0.000 0.437 103 P HA -0.036 nan 4.420 nan 0.000 0.271 103 P C 0.056 177.318 177.300 -0.063 0.000 1.216 103 P CA 0.101 63.159 63.100 -0.071 0.000 0.771 103 P CB 1.256 32.851 31.700 -0.175 0.000 0.864 104 T N 0.818 115.338 114.554 -0.057 0.000 2.739 104 T HA 0.088 4.436 4.350 -0.003 0.000 0.249 104 T C 1.283 175.948 174.700 -0.058 0.000 1.050 104 T CA 0.965 63.037 62.100 -0.046 0.000 1.165 104 T CB -1.040 67.807 68.868 -0.035 0.000 0.872 104 T HN 0.419 nan 8.240 nan 0.000 0.411 105 G N 1.411 110.172 108.800 -0.065 0.000 2.509 105 G HA2 0.371 4.329 3.960 -0.003 0.000 0.269 105 G HA3 0.371 4.329 3.960 -0.003 0.000 0.269 105 G C -0.371 174.465 174.900 -0.106 0.000 1.416 105 G CA -0.762 44.297 45.100 -0.069 0.000 1.052 105 G HN 0.530 nan 8.290 nan 0.000 0.542 106 N N 1.158 119.799 118.700 -0.098 0.000 2.416 106 N HA 0.159 4.897 4.740 -0.003 0.000 0.265 106 N C -1.061 174.343 175.510 -0.177 0.000 1.195 106 N CA -1.860 51.110 53.050 -0.133 0.000 0.943 106 N CB 1.442 39.878 38.487 -0.085 0.000 1.115 106 N HN -0.004 nan 8.380 nan 0.000 0.481 107 P HA -0.116 nan 4.420 nan 0.000 0.221 107 P C 1.447 178.603 177.300 -0.240 0.000 1.150 107 P CA 0.903 63.776 63.100 -0.378 0.000 0.800 107 P CB 0.509 31.662 31.700 -0.911 0.000 0.787 108 L N -0.012 121.071 121.223 -0.233 0.000 1.988 108 L HA -0.114 4.224 4.340 -0.003 0.000 0.207 108 L C 2.757 179.617 176.870 -0.017 0.000 1.071 108 L CA 1.629 56.359 54.840 -0.183 0.000 0.744 108 L CB -1.164 40.678 42.059 -0.362 0.000 0.893 108 L HN -0.124 nan 8.230 nan 0.000 0.433 109 V N -3.452 116.482 119.914 0.033 0.000 2.515 109 V HA -0.198 3.920 4.120 -0.003 0.000 0.250 109 V C 1.866 178.002 176.094 0.070 0.000 1.058 109 V CA 1.687 64.049 62.300 0.103 0.000 1.064 109 V CB -0.766 31.096 31.823 0.064 0.000 0.675 109 V HN 0.339 nan 8.190 nan 0.000 0.461 110 D N 1.587 122.001 120.400 0.023 0.000 2.178 110 D HA 0.104 4.743 4.640 -0.003 0.000 0.201 110 D C 1.251 177.597 176.300 0.077 0.000 0.980 110 D CA 1.686 55.703 54.000 0.029 0.000 0.842 110 D CB -0.391 40.396 40.800 -0.022 0.000 0.948 110 D HN 1.027 nan 8.370 nan 0.000 0.472 111 A N -0.529 122.340 122.820 0.082 0.000 2.171 111 A HA 0.031 4.349 4.320 -0.003 0.000 0.261 111 A C 0.079 177.701 177.584 0.063 0.000 1.376 111 A CA 0.464 52.583 52.037 0.137 0.000 0.712 111 A CB -1.927 17.268 19.000 0.326 0.000 1.171 111 A HN 0.420 nan 8.150 nan 0.000 0.312 112 V N -1.075 118.871 119.914 0.053 0.000 3.114 112 V HA 1.002 5.121 4.120 -0.003 0.000 0.308 112 V C 1.394 177.564 176.094 0.126 0.000 1.168 112 V CA -0.007 62.319 62.300 0.043 0.000 1.015 112 V CB 0.980 32.805 31.823 0.003 0.000 1.050 112 V HN 2.797 nan 8.190 nan 0.000 0.433 113 G N 2.683 111.542 108.800 0.098 0.000 2.591 113 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.298 113 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.298 113 G C -1.037 173.911 174.900 0.080 0.000 1.195 113 G CA 0.513 45.679 45.100 0.110 0.000 0.989 113 G HN 0.976 nan 8.290 nan 0.000 0.551 114 P HA 0.245 nan 4.420 nan 0.000 0.237 114 P C 1.194 178.535 177.300 0.069 0.000 1.178 114 P CA 1.882 64.998 63.100 0.027 0.000 0.766 114 P CB -0.085 31.580 31.700 -0.058 0.000 0.876 115 A N -0.588 122.300 122.820 0.115 0.000 2.275 115 A HA 0.194 4.512 4.320 -0.003 0.000 0.212 115 A C 1.120 178.786 177.584 0.137 0.000 1.201 115 A CA 0.044 52.144 52.037 0.105 0.000 0.843 115 A CB -0.589 18.466 19.000 0.092 0.000 0.873 115 A HN 0.122 nan 8.150 nan 0.000 0.492 116 S N -0.038 115.727 115.700 0.108 0.000 2.584 116 S HA 0.427 4.895 4.470 -0.003 0.000 0.270 116 S C -0.311 174.377 174.600 0.147 0.000 1.346 116 S CA 0.029 58.272 58.200 0.072 0.000 1.018 116 S CB 0.126 63.328 63.200 0.003 0.000 0.899 116 S HN 0.579 nan 8.310 nan 0.000 0.542 117 Y N -1.073 119.254 120.300 0.046 0.000 2.536 117 Y HA 0.821 5.370 4.550 -0.002 0.000 0.347 117 Y C -0.363 175.559 175.900 0.036 0.000 1.000 117 Y CA -1.669 56.459 58.100 0.047 0.000 1.051 117 Y CB 0.647 39.136 38.460 0.047 0.000 1.259 117 Y HN 0.648 nan 8.280 nan 0.000 0.468 118 A N 2.066 124.992 122.820 0.176 0.000 2.340 118 A HA 0.363 4.682 4.320 -0.003 0.000 0.268 118 A C 0.017 177.710 177.584 0.182 0.000 1.100 118 A CA -0.762 51.330 52.037 0.090 0.000 0.803 118 A CB 0.251 19.301 19.000 0.084 0.000 1.043 118 A HN 0.769 nan 8.150 nan 0.000 0.488 119 E N 1.984 122.238 120.200 0.089 0.000 2.467 119 E HA 0.048 4.396 4.350 -0.003 0.000 0.321 119 E C 0.010 176.674 176.600 0.106 0.000 1.388 119 E CA 0.203 56.678 56.400 0.125 0.000 1.508 119 E CB -0.343 29.391 29.700 0.057 0.000 1.250 119 E HN 0.459 nan 8.360 nan 0.000 0.500 120 R N 0.137 120.710 120.500 0.123 0.000 2.637 120 R HA 0.406 4.744 4.340 -0.003 0.000 0.269 120 R C 0.453 176.794 176.300 0.068 0.000 1.089 120 R CA -0.426 55.723 56.100 0.082 0.000 1.177 120 R CB 0.624 30.971 30.300 0.079 0.000 1.091 120 R HN 0.193 nan 8.270 nan 0.000 0.540 121 A N 1.552 124.403 122.820 0.051 0.000 2.498 121 A HA -0.017 4.301 4.320 -0.003 0.000 0.239 121 A C 0.127 177.732 177.584 0.036 0.000 1.068 121 A CA -0.031 52.031 52.037 0.043 0.000 0.766 121 A CB 0.205 19.229 19.000 0.040 0.000 1.003 121 A HN 0.637 nan 8.150 nan 0.000 0.497 122 E N 1.220 121.438 120.200 0.030 0.000 2.392 122 E HA 0.228 4.576 4.350 -0.003 0.000 0.307 122 E C -0.236 176.375 176.600 0.018 0.000 1.505 122 E CA 0.121 56.532 56.400 0.017 0.000 1.716 122 E CB -0.481 29.226 29.700 0.013 0.000 1.450 122 E HN 0.563 nan 8.360 nan 0.000 0.484 123 V N -2.575 117.353 119.914 0.023 0.000 2.962 123 V HA 0.518 4.636 4.120 -0.003 0.000 0.313 123 V C 0.129 176.238 176.094 0.026 0.000 1.099 123 V CA -1.123 61.192 62.300 0.025 0.000 0.971 123 V CB 2.047 33.891 31.823 0.034 0.000 1.028 123 V HN -0.123 nan 8.190 nan 0.000 0.430 124 V N 2.732 122.660 119.914 0.023 0.000 2.530 124 V HA 0.255 4.374 4.120 -0.003 0.000 0.282 124 V C 0.436 176.548 176.094 0.030 0.000 1.048 124 V CA 0.104 62.419 62.300 0.025 0.000 0.997 124 V CB 1.037 32.872 31.823 0.020 0.000 0.987 124 V HN 1.077 nan 8.190 nan 0.000 0.477 125 D N 3.441 123.867 120.400 0.042 0.000 2.443 125 D HA 0.371 5.009 4.640 -0.003 0.000 0.239 125 D C -0.056 176.263 176.300 0.032 0.000 1.136 125 D CA 0.230 54.261 54.000 0.053 0.000 0.879 125 D CB 1.430 42.270 40.800 0.066 0.000 1.195 125 D HN 0.744 nan 8.370 nan 0.000 0.443 126 A N 2.565 125.406 122.820 0.034 0.000 2.343 126 A HA 0.523 4.841 4.320 -0.003 0.000 0.308 126 A C 0.399 177.977 177.584 -0.009 0.000 1.092 126 A CA -0.631 51.361 52.037 -0.074 0.000 0.751 126 A CB 0.779 19.594 19.000 -0.309 0.000 1.203 126 A HN 0.604 nan 8.150 nan 0.000 0.452 127 T N -0.002 114.536 114.554 -0.026 0.000 2.791 127 T HA 0.169 4.517 4.350 -0.003 0.000 0.323 127 T C 1.344 176.093 174.700 0.081 0.000 1.082 127 T CA 0.313 62.437 62.100 0.040 0.000 1.084 127 T CB 0.673 69.566 68.868 0.041 0.000 0.992 127 T HN 1.420 nan 8.240 nan 0.000 0.547 128 V N 1.633 121.632 119.914 0.143 0.000 2.324 128 V HA -0.207 3.912 4.120 -0.003 0.000 0.250 128 V C 2.338 178.550 176.094 0.197 0.000 1.060 128 V CA 2.751 65.176 62.300 0.209 0.000 1.042 128 V CB -1.076 30.815 31.823 0.113 0.000 0.650 128 V HN 1.066 nan 8.190 nan 0.000 0.450 129 D N -1.297 119.157 120.400 0.091 0.000 2.277 129 D HA 0.140 4.779 4.640 -0.003 0.000 0.208 129 D C 1.602 177.906 176.300 0.006 0.000 0.962 129 D CA 1.457 55.491 54.000 0.057 0.000 0.865 129 D CB 0.365 41.190 40.800 0.042 0.000 0.939 129 D HN 0.723 nan 8.370 nan 0.000 0.510 130 G N 0.029 108.779 108.800 -0.083 0.000 2.901 130 G HA2 -0.173 3.786 3.960 -0.003 0.000 0.194 130 G HA3 -0.173 3.786 3.960 -0.003 0.000 0.194 130 G C 0.215 175.016 174.900 -0.164 0.000 1.020 130 G CA -0.328 44.657 45.100 -0.191 0.000 0.787 130 G HN 0.282 nan 8.290 nan 0.000 0.477 131 K N 1.071 121.423 120.400 -0.080 0.000 2.230 131 K HA 0.566 4.884 4.320 -0.003 0.000 0.253 131 K C 0.823 177.393 176.600 -0.051 0.000 1.008 131 K CA 0.197 56.456 56.287 -0.047 0.000 0.910 131 K CB 0.732 33.228 32.500 -0.007 0.000 0.994 131 K HN 0.496 nan 8.250 nan 0.000 0.495 132 A N 1.951 124.751 122.820 -0.032 0.000 2.524 132 A HA -0.039 4.280 4.320 -0.003 0.000 0.250 132 A C 1.176 178.757 177.584 -0.005 0.000 1.078 132 A CA 0.211 52.237 52.037 -0.017 0.000 0.761 132 A CB 0.214 19.208 19.000 -0.010 0.000 1.012 132 A HN 0.882 nan 8.150 nan 0.000 0.500 133 K N 2.194 122.603 120.400 0.014 0.000 1.980 133 K HA -0.008 4.311 4.320 -0.003 0.000 0.208 133 K C 0.212 176.830 176.600 0.031 0.000 1.043 133 K CA 0.883 57.187 56.287 0.028 0.000 0.938 133 K CB -0.089 32.441 32.500 0.050 0.000 0.724 133 K HN 0.691 nan 8.250 nan 0.000 0.438 134 I N 3.747 124.369 120.570 0.086 0.000 2.301 134 I HA 0.167 4.336 4.170 -0.003 0.000 0.292 134 I C -0.036 176.200 176.117 0.199 0.000 1.046 134 I CA -0.575 60.825 61.300 0.166 0.000 1.282 134 I CB 0.297 38.441 38.000 0.239 0.000 1.409 134 I HN 0.034 nan 8.210 nan 0.000 0.484 135 V N 5.353 125.297 119.914 0.051 0.000 3.147 135 V HA 0.752 4.870 4.120 -0.003 0.000 0.306 135 V C -2.846 172.888 176.094 -0.599 0.000 1.209 135 V CA -1.989 60.151 62.300 -0.267 0.000 1.023 135 V CB 2.427 34.105 31.823 -0.241 0.000 1.059 135 V HN 0.426 nan 8.190 nan 0.000 0.435 136 P HA 0.365 nan 4.420 nan 0.000 0.274 136 P C 0.831 177.854 177.300 -0.461 0.000 1.246 136 P CA -0.355 62.069 63.100 -1.126 0.000 0.795 136 P CB 1.257 32.138 31.700 -1.366 0.000 1.006 137 L N 0.639 121.716 121.223 -0.243 0.000 2.217 137 L HA -0.104 4.234 4.340 -0.003 0.000 0.211 137 L C 2.771 179.594 176.870 -0.079 0.000 1.107 137 L CA 1.212 56.006 54.840 -0.077 0.000 0.783 137 L CB -0.703 41.389 42.059 0.054 0.000 0.919 137 L HN 0.445 nan 8.230 nan 0.000 0.442 138 R N -0.322 120.102 120.500 -0.127 0.000 2.152 138 R HA -0.103 4.235 4.340 -0.003 0.000 0.232 138 R C 1.804 178.043 176.300 -0.103 0.000 1.117 138 R CA 1.369 57.411 56.100 -0.096 0.000 0.981 138 R CB -0.814 29.427 30.300 -0.098 0.000 0.870 138 R HN 0.137 nan 8.270 nan 0.000 0.451 139 V N 1.432 121.250 119.914 -0.160 0.000 2.379 139 V HA 0.075 4.194 4.120 -0.003 0.000 0.243 139 V C 1.449 177.502 176.094 -0.070 0.000 1.035 139 V CA 1.146 63.368 62.300 -0.130 0.000 1.035 139 V CB -0.425 31.282 31.823 -0.193 0.000 0.673 139 V HN 0.478 nan 8.190 nan 0.000 0.457 140 A N 1.285 124.062 122.820 -0.071 0.000 2.666 140 A HA 0.312 4.631 4.320 -0.003 0.000 0.301 140 A C 1.494 179.137 177.584 0.097 0.000 1.470 140 A CA 0.513 52.577 52.037 0.046 0.000 1.159 140 A CB -0.459 18.535 19.000 -0.009 0.000 1.116 140 A HN 0.591 nan 8.150 nan 0.000 0.548 141 T N -1.153 113.442 114.554 0.068 0.000 3.043 141 T HA -0.083 4.266 4.350 -0.003 0.000 0.263 141 T C 0.773 175.496 174.700 0.038 0.000 1.094 141 T CA 1.103 63.228 62.100 0.042 0.000 1.127 141 T CB -0.232 68.644 68.868 0.013 0.000 0.905 141 T HN 0.626 nan 8.240 nan 0.000 0.490 142 D N -0.130 120.295 120.400 0.042 0.000 2.339 142 D HA 0.164 4.802 4.640 -0.003 0.000 0.217 142 D C -0.085 176.078 176.300 -0.227 0.000 1.050 142 D CA -0.444 53.504 54.000 -0.086 0.000 0.856 142 D CB -0.531 40.185 40.800 -0.140 0.000 0.922 142 D HN 0.396 nan 8.370 nan 0.000 0.518 143 F N 0.829 120.736 119.950 -0.071 0.000 2.497 143 F HA 0.571 5.097 4.527 -0.002 0.000 0.331 143 F C 1.012 176.795 175.800 -0.027 0.000 1.060 143 F CA -0.559 57.391 58.000 -0.083 0.000 0.989 143 F CB 1.868 40.804 39.000 -0.106 0.000 1.245 143 F HN -0.055 nan 8.300 nan 0.000 0.486 144 S N 0.502 116.319 115.700 0.194 0.000 2.727 144 S HA 0.677 5.146 4.470 -0.003 0.000 0.278 144 S C -1.301 173.461 174.600 0.271 0.000 1.186 144 S CA -0.981 57.328 58.200 0.183 0.000 0.836 144 S CB 0.887 64.139 63.200 0.086 0.000 1.186 144 S HN 0.421 nan 8.310 nan 0.000 0.499 145 I N 1.838 122.555 120.570 0.245 0.000 2.353 145 I HA 0.563 4.731 4.170 -0.003 0.000 0.293 145 I C 0.815 177.020 176.117 0.147 0.000 0.992 145 I CA -0.796 60.658 61.300 0.258 0.000 1.268 145 I CB 1.408 39.490 38.000 0.136 0.000 1.387 145 I HN 0.896 nan 8.210 nan 0.000 0.478 146 A N 6.037 128.945 122.820 0.147 0.000 2.477 146 A HA 0.137 4.455 4.320 -0.003 0.000 0.246 146 A C 0.291 177.913 177.584 0.062 0.000 1.078 146 A CA -0.383 51.707 52.037 0.088 0.000 0.770 146 A CB 0.043 19.097 19.000 0.090 0.000 1.011 146 A HN 0.662 nan 8.150 nan 0.000 0.494 147 E N 0.683 120.908 120.200 0.042 0.000 2.465 147 E HA 0.303 4.651 4.350 -0.003 0.000 0.260 147 E C 1.222 177.839 176.600 0.028 0.000 0.980 147 E CA 1.552 57.970 56.400 0.029 0.000 0.927 147 E CB 0.703 30.416 29.700 0.020 0.000 0.934 147 E HN 1.203 nan 8.360 nan 0.000 0.459 148 G N 4.376 113.190 108.800 0.022 0.000 2.697 148 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.200 148 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.200 148 G C 0.106 175.016 174.900 0.016 0.000 1.106 148 G CA -0.228 44.884 45.100 0.019 0.000 0.748 148 G HN 0.515 nan 8.290 nan 0.000 0.503 149 D N 1.016 121.429 120.400 0.022 0.000 2.344 149 D HA 0.470 5.109 4.640 -0.003 0.000 0.244 149 D C 0.759 177.055 176.300 -0.008 0.000 1.134 149 D CA 0.007 54.013 54.000 0.011 0.000 0.930 149 D CB 1.844 42.658 40.800 0.024 0.000 1.175 149 D HN 0.208 nan 8.370 nan 0.000 0.437 150 V N 1.647 121.544 119.914 -0.028 0.000 2.614 150 V HA -0.003 4.116 4.120 -0.003 0.000 0.291 150 V C 0.422 176.476 176.094 -0.067 0.000 1.049 150 V CA -0.254 62.023 62.300 -0.039 0.000 1.038 150 V CB 1.310 33.109 31.823 -0.041 0.000 0.980 150 V HN 0.415 nan 8.190 nan 0.000 0.481 151 D N 6.581 126.948 120.400 -0.054 0.000 2.347 151 D HA 0.300 4.939 4.640 -0.003 0.000 0.235 151 D C -1.327 174.933 176.300 -0.067 0.000 1.149 151 D CA -1.992 51.967 54.000 -0.069 0.000 0.850 151 D CB 1.887 42.665 40.800 -0.037 0.000 1.061 151 D HN 0.283 nan 8.370 nan 0.000 0.487 152 P HA 0.037 nan 4.420 nan 0.000 0.235 152 P C 0.077 177.350 177.300 -0.044 0.000 1.177 152 P CA -0.044 63.015 63.100 -0.068 0.000 0.785 152 P CB 0.300 31.947 31.700 -0.088 0.000 0.885 153 R N 0.971 121.446 120.500 -0.041 0.000 2.633 153 R HA 0.229 4.568 4.340 -0.003 0.000 0.357 153 R C 1.179 177.471 176.300 -0.013 0.000 0.923 153 R CA 1.038 57.127 56.100 -0.017 0.000 1.046 153 R CB -1.169 29.125 30.300 -0.010 0.000 0.924 153 R HN 0.310 nan 8.270 nan 0.000 0.413 154 G N 2.176 110.970 108.800 -0.010 0.000 2.184 154 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.206 154 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.206 154 G C 0.173 175.064 174.900 -0.016 0.000 0.995 154 G CA -0.712 44.382 45.100 -0.011 0.000 0.651 154 G HN 0.410 nan 8.290 nan 0.000 0.511 155 L N 2.271 123.482 121.223 -0.020 0.000 2.436 155 L HA 0.431 4.769 4.340 -0.003 0.000 0.265 155 L C -1.634 175.220 176.870 -0.026 0.000 1.168 155 L CA -1.934 52.892 54.840 -0.022 0.000 0.815 155 L CB 0.715 42.760 42.059 -0.024 0.000 1.109 155 L HN -0.025 nan 8.230 nan 0.000 0.462 156 P HA 0.131 nan 4.420 nan 0.000 0.287 156 P C -0.641 176.631 177.300 -0.046 0.000 1.307 156 P CA -0.278 62.797 63.100 -0.041 0.000 0.777 156 P CB 1.140 32.819 31.700 -0.035 0.000 0.883 157 V N 5.213 125.084 119.914 -0.071 0.000 2.555 157 V HA 0.116 4.235 4.120 -0.003 0.000 0.286 157 V C 0.713 176.752 176.094 -0.092 0.000 1.044 157 V CA -0.006 62.250 62.300 -0.074 0.000 1.026 157 V CB 1.133 32.891 31.823 -0.107 0.000 0.981 157 V HN 0.295 nan 8.190 nan 0.000 0.480 158 V N 4.430 124.326 119.914 -0.029 0.000 2.487 158 V HA 0.747 4.866 4.120 -0.003 0.000 0.298 158 V C 0.511 176.636 176.094 0.053 0.000 1.028 158 V CA -0.373 61.922 62.300 -0.008 0.000 0.860 158 V CB 1.417 33.241 31.823 0.001 0.000 0.991 158 V HN 1.035 nan 8.190 nan 0.000 0.427 159 A N 3.808 126.674 122.820 0.076 0.000 2.296 159 A HA 0.778 5.097 4.320 -0.003 0.000 0.276 159 A C 1.670 179.325 177.584 0.118 0.000 1.356 159 A CA 0.540 52.676 52.037 0.165 0.000 0.825 159 A CB -0.096 19.033 19.000 0.216 0.000 1.308 159 A HN 1.236 nan 8.150 nan 0.000 0.515 160 A N -0.736 122.157 122.820 0.122 0.000 1.929 160 A HA -0.054 4.265 4.320 -0.003 0.000 0.216 160 A C 1.442 179.063 177.584 0.062 0.000 1.176 160 A CA 1.941 54.028 52.037 0.083 0.000 0.628 160 A CB -0.888 18.157 19.000 0.076 0.000 0.816 160 A HN 0.831 nan 8.150 nan 0.000 0.444 161 D N -1.750 118.688 120.400 0.064 0.000 2.310 161 D HA 0.203 4.841 4.640 -0.003 0.000 0.212 161 D C 1.280 177.603 176.300 0.039 0.000 0.965 161 D CA 1.171 55.199 54.000 0.047 0.000 0.879 161 D CB -0.604 40.224 40.800 0.047 0.000 0.921 161 D HN 0.861 nan 8.370 nan 0.000 0.510 162 G N -0.899 107.926 108.800 0.042 0.000 2.159 162 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.227 162 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.227 162 G C 0.113 175.025 174.900 0.021 0.000 0.986 162 G CA 0.106 45.224 45.100 0.030 0.000 0.651 162 G HN 0.402 nan 8.290 nan 0.000 0.523 163 V N 0.760 120.688 119.914 0.024 0.000 2.686 163 V HA 0.449 4.568 4.120 -0.003 0.000 0.295 163 V C 0.887 176.975 176.094 -0.009 0.000 1.057 163 V CA -0.368 61.938 62.300 0.010 0.000 1.012 163 V CB 1.814 33.647 31.823 0.017 0.000 1.006 163 V HN 0.413 nan 8.190 nan 0.000 0.477 164 E N 2.402 122.586 120.200 -0.027 0.000 2.220 164 E HA 0.336 4.684 4.350 -0.003 0.000 0.272 164 E C 0.699 177.241 176.600 -0.097 0.000 1.099 164 E CA 0.117 56.482 56.400 -0.058 0.000 0.907 164 E CB 0.939 30.612 29.700 -0.046 0.000 1.022 164 E HN 0.837 nan 8.360 nan 0.000 0.428 165 A N 3.835 126.542 122.820 -0.187 0.000 2.238 165 A HA 0.400 4.719 4.320 -0.003 0.000 0.210 165 A C 0.851 178.230 177.584 -0.340 0.000 1.179 165 A CA 0.773 52.618 52.037 -0.320 0.000 0.827 165 A CB 0.298 18.892 19.000 -0.677 0.000 0.856 165 A HN 0.777 nan 8.150 nan 0.000 0.488 166 G N -2.120 106.535 108.800 -0.241 0.000 2.399 166 G HA2 0.432 4.391 3.960 -0.003 0.000 0.256 166 G HA3 0.432 4.391 3.960 -0.003 0.000 0.256 166 G C -1.136 173.698 174.900 -0.110 0.000 1.236 166 G CA 0.225 45.226 45.100 -0.165 0.000 0.914 166 G HN 0.424 nan 8.290 nan 0.000 0.482 167 T N 0.202 114.710 114.554 -0.077 0.000 2.971 167 T HA 0.554 4.902 4.350 -0.003 0.000 0.304 167 T C -0.142 174.544 174.700 -0.024 0.000 1.038 167 T CA -0.418 61.654 62.100 -0.046 0.000 1.007 167 T CB 1.956 70.807 68.868 -0.029 0.000 1.055 167 T HN 0.804 nan 8.240 nan 0.000 0.451 168 V N 2.541 122.445 119.914 -0.015 0.000 2.788 168 V HA 0.175 4.293 4.120 -0.003 0.000 0.307 168 V C 1.366 177.471 176.094 0.019 0.000 1.069 168 V CA 0.727 63.032 62.300 0.009 0.000 1.173 168 V CB 1.179 33.003 31.823 0.001 0.000 0.925 168 V HN 1.160 nan 8.190 nan 0.000 0.492 169 T N 1.233 115.815 114.554 0.047 0.000 2.993 169 T HA 0.202 4.550 4.350 -0.003 0.000 0.260 169 T C -0.179 174.563 174.700 0.070 0.000 0.939 169 T CA 0.269 62.399 62.100 0.051 0.000 0.886 169 T CB -0.012 68.888 68.868 0.053 0.000 1.209 169 T HN 0.834 nan 8.240 nan 0.000 0.518 170 D N -0.533 119.934 120.400 0.111 0.000 2.710 170 D HA 0.488 5.126 4.640 -0.003 0.000 0.276 170 D C -1.922 174.498 176.300 0.201 0.000 1.267 170 D CA -0.456 53.618 54.000 0.123 0.000 0.772 170 D CB 1.418 42.285 40.800 0.112 0.000 1.299 170 D HN 0.041 nan 8.370 nan 0.000 0.421 171 L N 0.475 121.805 121.223 0.179 0.000 2.330 171 L HA 0.625 4.964 4.340 -0.003 0.000 0.271 171 L C -0.830 176.274 176.870 0.391 0.000 1.013 171 L CA -0.451 54.554 54.840 0.275 0.000 0.816 171 L CB 1.380 43.483 42.059 0.073 0.000 1.287 171 L HN 0.341 nan 8.230 nan 0.000 0.435 172 W N 2.432 123.869 121.300 0.228 0.000 2.391 172 W HA 0.605 5.263 4.660 -0.002 0.000 0.312 172 W C -0.314 176.304 176.519 0.164 0.000 1.003 172 W CA -0.705 56.741 57.345 0.168 0.000 1.375 172 W CB 1.457 31.009 29.460 0.154 0.000 1.253 172 W HN 0.167 nan 8.180 nan 0.000 0.416 173 V N 4.320 124.288 119.914 0.089 0.000 2.732 173 V HA 0.222 4.341 4.120 -0.003 0.000 0.297 173 V C -0.069 175.913 176.094 -0.186 0.000 1.060 173 V CA 0.016 62.163 62.300 -0.256 0.000 1.038 173 V CB 1.300 32.674 31.823 -0.748 0.000 1.003 173 V HN 0.360 nan 8.190 nan 0.000 0.481 174 D N 5.101 125.426 120.400 -0.124 0.000 2.316 174 D HA 0.260 4.898 4.640 -0.003 0.000 0.245 174 D C 1.024 177.262 176.300 -0.103 0.000 1.171 174 D CA -0.070 53.911 54.000 -0.031 0.000 0.856 174 D CB 1.018 41.880 40.800 0.103 0.000 1.090 174 D HN 0.595 nan 8.370 nan 0.000 0.476 175 R N 1.941 122.372 120.500 -0.115 0.000 2.200 175 R HA 0.007 4.345 4.340 -0.003 0.000 0.208 175 R C 1.833 178.287 176.300 0.257 0.000 1.033 175 R CA 0.299 56.413 56.100 0.024 0.000 1.000 175 R CB 0.198 30.500 30.300 0.004 0.000 0.906 175 R HN 0.300 nan 8.270 nan 0.000 0.462 176 S N 1.154 116.907 115.700 0.089 0.000 2.371 176 S HA -0.079 4.389 4.470 -0.003 0.000 0.224 176 S C 1.350 175.869 174.600 -0.134 0.000 1.029 176 S CA 1.149 59.360 58.200 0.019 0.000 0.978 176 S CB 0.097 63.310 63.200 0.022 0.000 0.833 176 S HN 0.401 nan 8.310 nan 0.000 0.466 177 E N -0.597 119.539 120.200 -0.106 0.000 2.511 177 E HA 0.177 4.525 4.350 -0.003 0.000 0.209 177 E C -0.821 175.716 176.600 -0.105 0.000 0.986 177 E CA -0.123 56.175 56.400 -0.172 0.000 0.974 177 E CB 0.224 29.885 29.700 -0.065 0.000 1.030 177 E HN 0.621 nan 8.360 nan 0.000 0.490 178 H N -0.718 118.436 119.070 0.140 0.000 2.819 178 H HA -0.232 4.322 4.556 -0.003 0.000 0.323 178 H C -1.189 174.192 175.328 0.089 0.000 1.243 178 H CA 0.118 56.269 56.048 0.172 0.000 1.163 178 H CB -1.957 27.936 29.762 0.218 0.000 1.493 178 H HN 0.252 nan 8.280 nan 0.000 0.434 179 Y N 0.424 120.699 120.300 -0.041 0.000 2.373 179 Y HA 0.390 4.938 4.550 -0.003 0.000 0.336 179 Y C -0.971 174.880 175.900 -0.081 0.000 0.979 179 Y CA -1.670 56.401 58.100 -0.048 0.000 1.080 179 Y CB 0.735 39.198 38.460 0.005 0.000 1.190 179 Y HN 0.086 nan 8.280 nan 0.000 0.446 180 F N 6.365 126.072 119.950 -0.405 0.000 2.502 180 F HA 0.312 4.837 4.527 -0.003 0.000 0.371 180 F C 1.215 176.795 175.800 -0.367 0.000 1.083 180 F CA 0.455 58.284 58.000 -0.286 0.000 1.174 180 F CB 0.791 39.653 39.000 -0.229 0.000 1.096 180 F HN 0.584 nan 8.300 nan 0.000 0.545 181 R N 2.035 122.592 120.500 0.096 0.000 2.287 181 R HA 0.171 4.510 4.340 -0.003 0.000 0.197 181 R C -0.693 175.454 176.300 -0.255 0.000 0.900 181 R CA 0.218 56.298 56.100 -0.033 0.000 1.052 181 R CB 0.484 30.854 30.300 0.116 0.000 1.117 181 R HN 0.475 nan 8.270 nan 0.000 0.568 182 Y N -0.239 120.136 120.300 0.125 0.000 2.605 182 Y HA 0.506 5.054 4.550 -0.003 0.000 0.343 182 Y C -0.619 175.326 175.900 0.075 0.000 1.036 182 Y CA -0.950 57.174 58.100 0.039 0.000 1.065 182 Y CB 1.930 40.328 38.460 -0.104 0.000 1.288 182 Y HN -0.238 nan 8.280 nan 0.000 0.481 183 L N 1.863 123.195 121.223 0.181 0.000 2.404 183 L HA 0.418 4.757 4.340 -0.003 0.000 0.272 183 L C -0.764 176.179 176.870 0.122 0.000 0.980 183 L CA -0.571 54.352 54.840 0.137 0.000 0.836 183 L CB 2.031 44.124 42.059 0.056 0.000 1.238 183 L HN 0.601 nan 8.230 nan 0.000 0.408 184 E N 4.426 124.732 120.200 0.177 0.000 2.227 184 E HA 0.574 4.923 4.350 -0.003 0.000 0.282 184 E C -1.450 175.224 176.600 0.123 0.000 1.015 184 E CA -0.718 55.772 56.400 0.151 0.000 0.823 184 E CB 1.280 31.166 29.700 0.311 0.000 1.081 184 E HN 0.461 nan 8.360 nan 0.000 0.396 185 L N 1.315 122.597 121.223 0.097 0.000 2.408 185 L HA 0.561 4.899 4.340 -0.003 0.000 0.268 185 L C -0.482 176.413 176.870 0.042 0.000 0.986 185 L CA -0.992 53.881 54.840 0.055 0.000 0.820 185 L CB 1.980 44.054 42.059 0.026 0.000 1.303 185 L HN 0.309 nan 8.230 nan 0.000 0.411 186 S N 1.242 116.953 115.700 0.018 0.000 2.505 186 S HA 0.525 4.994 4.470 -0.003 0.000 0.276 186 S C 0.164 174.752 174.600 -0.021 0.000 1.274 186 S CA -0.771 57.434 58.200 0.009 0.000 1.053 186 S CB 0.994 64.197 63.200 0.006 0.000 0.919 186 S HN 0.513 nan 8.310 nan 0.000 0.490 187 V N 3.217 123.127 119.914 -0.008 0.000 2.470 187 V HA 0.432 4.550 4.120 -0.003 0.000 0.276 187 V C 0.914 176.993 176.094 -0.025 0.000 1.040 187 V CA -0.499 61.785 62.300 -0.026 0.000 1.008 187 V CB 0.074 31.914 31.823 0.028 0.000 0.990 187 V HN 1.090 nan 8.190 nan 0.000 0.477 188 A N 4.412 127.204 122.820 -0.046 0.000 2.450 188 A HA 0.576 4.894 4.320 -0.003 0.000 0.255 188 A C 1.479 179.054 177.584 -0.015 0.000 1.096 188 A CA 0.578 52.596 52.037 -0.031 0.000 0.778 188 A CB -0.097 18.879 19.000 -0.040 0.000 1.031 188 A HN 1.934 nan 8.150 nan 0.000 0.494 189 G N 1.345 110.140 108.800 -0.008 0.000 2.317 189 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.227 189 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.227 189 G C 1.214 176.114 174.900 0.001 0.000 1.042 189 G CA 0.823 45.921 45.100 -0.002 0.000 0.623 189 G HN 1.221 nan 8.290 nan 0.000 0.509 190 S N 0.566 116.267 115.700 0.003 0.000 2.503 190 S HA 0.502 4.970 4.470 -0.003 0.000 0.217 190 S C 1.813 176.415 174.600 0.003 0.000 0.999 190 S CA 1.388 59.591 58.200 0.005 0.000 0.914 190 S CB 0.343 63.549 63.200 0.010 0.000 0.782 190 S HN 2.260 nan 8.310 nan 0.000 0.520 191 A N 1.658 124.480 122.820 0.002 0.000 2.832 191 A HA -0.241 4.078 4.320 -0.003 0.000 0.280 191 A C 0.435 178.022 177.584 0.005 0.000 1.464 191 A CA 1.296 53.335 52.037 0.003 0.000 0.804 191 A CB -2.009 16.992 19.000 0.002 0.000 1.020 191 A HN 0.716 nan 8.150 nan 0.000 0.563 192 R N -1.111 119.393 120.500 0.007 0.000 2.725 192 R HA 0.765 5.103 4.340 -0.003 0.000 0.277 192 R C -0.036 176.275 176.300 0.018 0.000 0.987 192 R CA -0.146 55.959 56.100 0.009 0.000 0.901 192 R CB 0.923 31.222 30.300 -0.000 0.000 1.207 192 R HN 0.700 nan 8.270 nan 0.000 0.463 193 T N -0.921 113.648 114.554 0.025 0.000 2.847 193 T HA 0.793 5.142 4.350 -0.003 0.000 0.279 193 T C 0.007 174.724 174.700 0.029 0.000 0.984 193 T CA -0.480 61.644 62.100 0.040 0.000 0.988 193 T CB 1.588 70.495 68.868 0.065 0.000 1.040 193 T HN 0.876 nan 8.240 nan 0.000 0.528 194 A N 1.549 124.399 122.820 0.049 0.000 2.513 194 A HA 0.616 4.935 4.320 -0.003 0.000 0.296 194 A C -0.715 176.905 177.584 0.060 0.000 1.052 194 A CA -0.973 51.090 52.037 0.043 0.000 0.714 194 A CB 1.020 20.088 19.000 0.113 0.000 1.279 194 A HN 0.897 nan 8.150 nan 0.000 0.397 195 L N 2.463 123.668 121.223 -0.029 0.000 2.375 195 L HA 0.607 4.945 4.340 -0.003 0.000 0.271 195 L C -0.094 176.872 176.870 0.160 0.000 1.107 195 L CA -0.374 54.437 54.840 -0.048 0.000 0.806 195 L CB 1.348 43.199 42.059 -0.347 0.000 1.146 195 L HN 0.746 nan 8.230 nan 0.000 0.447 196 I N 3.047 123.691 120.570 0.124 0.000 2.730 196 I HA 0.463 4.632 4.170 -0.003 0.000 0.298 196 I C -2.518 173.586 176.117 -0.021 0.000 1.089 196 I CA -2.284 58.944 61.300 -0.120 0.000 1.041 196 I CB 3.326 41.169 38.000 -0.263 0.000 1.235 196 I HN 0.322 nan 8.210 nan 0.000 0.423 197 P HA 0.226 nan 4.420 nan 0.000 0.275 197 P C 0.544 177.753 177.300 -0.151 0.000 1.227 197 P CA -0.198 62.751 63.100 -0.251 0.000 0.781 197 P CB 0.846 32.471 31.700 -0.124 0.000 0.906 198 L N 1.848 122.956 121.223 -0.191 0.000 2.261 198 L HA -0.132 4.206 4.340 -0.003 0.000 0.216 198 L C 2.371 179.160 176.870 -0.135 0.000 1.114 198 L CA 1.684 56.447 54.840 -0.128 0.000 0.777 198 L CB -0.950 41.029 42.059 -0.134 0.000 0.910 198 L HN 0.592 nan 8.230 nan 0.000 0.440 199 G N -1.071 107.600 108.800 -0.215 0.000 2.625 199 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.214 199 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.214 199 G C 0.986 175.598 174.900 -0.479 0.000 1.132 199 G CA 0.158 45.056 45.100 -0.336 0.000 0.782 199 G HN 0.314 nan 8.290 nan 0.000 0.538 200 F N -0.056 119.817 119.950 -0.127 0.000 2.678 200 F HA 0.342 4.868 4.527 -0.003 0.000 0.305 200 F C 0.562 176.318 175.800 -0.074 0.000 1.090 200 F CA -1.134 56.800 58.000 -0.110 0.000 1.272 200 F CB 0.339 39.214 39.000 -0.208 0.000 1.060 200 F HN -0.082 nan 8.300 nan 0.000 0.576 201 C N 0.903 120.230 119.300 0.045 0.000 2.291 201 C HA 0.297 4.755 4.460 -0.003 0.000 0.322 201 C C 0.033 175.027 174.990 0.006 0.000 1.205 201 C CA -1.313 57.725 59.018 0.033 0.000 1.495 201 C CB -0.097 27.646 27.740 0.005 0.000 2.127 201 C HN 0.140 nan 8.230 nan 0.000 0.452 202 D N 2.685 123.097 120.400 0.021 0.000 2.342 202 D HA 0.138 4.777 4.640 -0.003 0.000 0.260 202 D C -0.098 176.202 176.300 0.001 0.000 1.278 202 D CA 0.289 54.294 54.000 0.009 0.000 0.910 202 D CB 0.905 41.717 40.800 0.019 0.000 1.079 202 D HN 0.354 nan 8.370 nan 0.000 0.496 203 V N 6.172 126.077 119.914 -0.015 0.000 2.389 203 V HA 0.135 4.253 4.120 -0.003 0.000 0.264 203 V C 0.917 177.000 176.094 -0.018 0.000 1.049 203 V CA -0.334 61.952 62.300 -0.025 0.000 0.932 203 V CB 0.735 32.531 31.823 -0.046 0.000 1.011 203 V HN 0.341 nan 8.190 nan 0.000 0.475 204 K N 3.558 123.949 120.400 -0.015 0.000 2.416 204 K HA 0.478 4.797 4.320 -0.003 0.000 0.244 204 K C 1.009 177.600 176.600 -0.016 0.000 1.044 204 K CA -0.864 55.416 56.287 -0.011 0.000 0.972 204 K CB 1.207 33.704 32.500 -0.006 0.000 1.286 204 K HN 0.289 nan 8.250 nan 0.000 0.500 205 K N 0.867 121.260 120.400 -0.012 0.000 2.097 205 K HA -0.128 4.191 4.320 -0.003 0.000 0.205 205 K C 0.963 177.554 176.600 -0.014 0.000 1.050 205 K CA 1.918 58.197 56.287 -0.013 0.000 0.938 205 K CB 0.206 32.701 32.500 -0.009 0.000 0.718 205 K HN 0.590 nan 8.250 nan 0.000 0.442 206 D N -0.348 120.045 120.400 -0.012 0.000 2.474 206 D HA -0.002 4.636 4.640 -0.003 0.000 0.213 206 D C 0.111 176.404 176.300 -0.013 0.000 1.120 206 D CA 0.032 54.025 54.000 -0.011 0.000 0.836 206 D CB 0.441 41.236 40.800 -0.008 0.000 1.019 206 D HN 0.183 nan 8.370 nan 0.000 0.507 207 K N -0.655 119.738 120.400 -0.012 0.000 2.617 207 K HA 0.492 4.811 4.320 -0.003 0.000 0.293 207 K C -1.738 174.857 176.600 -0.008 0.000 1.034 207 K CA -0.924 55.356 56.287 -0.011 0.000 0.884 207 K CB 1.228 33.723 32.500 -0.008 0.000 1.541 207 K HN -0.196 nan 8.250 nan 0.000 0.409 208 I N 2.102 122.670 120.570 -0.004 0.000 2.439 208 I HA 0.275 4.444 4.170 -0.003 0.000 0.285 208 I C -0.670 175.465 176.117 0.029 0.000 1.021 208 I CA -0.916 60.389 61.300 0.008 0.000 1.091 208 I CB 1.554 39.558 38.000 0.006 0.000 1.242 208 I HN 0.451 nan 8.210 nan 0.000 0.439 209 V N 6.856 126.795 119.914 0.041 0.000 2.407 209 V HA 0.401 4.519 4.120 -0.003 0.000 0.278 209 V C 0.215 176.368 176.094 0.099 0.000 1.037 209 V CA -0.618 61.719 62.300 0.062 0.000 0.900 209 V CB 1.953 33.805 31.823 0.049 0.000 0.983 209 V HN 0.443 nan 8.190 nan 0.000 0.459 210 V N 4.417 124.417 119.914 0.144 0.000 2.289 210 V HA 0.172 4.290 4.120 -0.003 0.000 0.272 210 V C 1.196 177.398 176.094 0.180 0.000 1.026 210 V CA 0.109 62.527 62.300 0.198 0.000 0.807 210 V CB 1.081 33.097 31.823 0.322 0.000 1.044 210 V HN 1.039 nan 8.190 nan 0.000 0.443 211 T N -0.921 113.719 114.554 0.143 0.000 3.118 211 T HA -0.110 4.238 4.350 -0.003 0.000 0.260 211 T C 1.895 176.659 174.700 0.108 0.000 1.139 211 T CA 1.094 63.262 62.100 0.113 0.000 1.085 211 T CB 0.012 68.933 68.868 0.088 0.000 0.934 211 T HN 0.681 nan 8.240 nan 0.000 0.518 212 S N 1.879 117.657 115.700 0.130 0.000 2.436 212 S HA 0.172 4.640 4.470 -0.003 0.000 0.228 212 S C 0.815 175.405 174.600 -0.016 0.000 1.014 212 S CA 0.007 58.253 58.200 0.076 0.000 0.950 212 S CB -0.815 62.420 63.200 0.058 0.000 0.784 212 S HN 0.865 nan 8.310 nan 0.000 0.504 213 I N -1.978 118.594 120.570 0.004 0.000 2.802 213 I HA 0.553 4.722 4.170 -0.003 0.000 0.298 213 I C -0.792 175.367 176.117 0.071 0.000 1.176 213 I CA -1.470 59.796 61.300 -0.058 0.000 1.025 213 I CB 1.742 39.586 38.000 -0.260 0.000 1.243 213 I HN -0.052 nan 8.210 nan 0.000 0.424 214 L N 3.022 124.281 121.223 0.061 0.000 2.472 214 L HA 0.201 4.539 4.340 -0.003 0.000 0.260 214 L C 1.863 178.871 176.870 0.230 0.000 1.209 214 L CA 0.111 55.023 54.840 0.121 0.000 0.817 214 L CB 1.297 43.398 42.059 0.070 0.000 1.106 214 L HN 0.999 nan 8.230 nan 0.000 0.479 215 S N -0.299 115.528 115.700 0.212 0.000 2.365 215 S HA -0.210 4.258 4.470 -0.003 0.000 0.225 215 S C 1.493 176.224 174.600 0.219 0.000 1.039 215 S CA 1.213 59.545 58.200 0.221 0.000 1.033 215 S CB -0.291 62.965 63.200 0.093 0.000 0.887 215 S HN 0.678 nan 8.310 nan 0.000 0.447 216 E N 1.499 121.781 120.200 0.136 0.000 2.219 216 E HA -0.147 4.202 4.350 -0.003 0.000 0.198 216 E C 2.183 178.855 176.600 0.120 0.000 0.998 216 E CA 1.277 57.738 56.400 0.102 0.000 0.818 216 E CB -0.342 29.396 29.700 0.063 0.000 0.741 216 E HN 0.797 nan 8.360 nan 0.000 0.477 217 Q N -1.328 118.558 119.800 0.144 0.000 2.250 217 Q HA 0.046 4.385 4.340 -0.003 0.000 0.200 217 Q C 1.865 177.950 176.000 0.142 0.000 0.941 217 Q CA 0.164 56.033 55.803 0.110 0.000 0.872 217 Q CB -0.086 28.661 28.738 0.015 0.000 0.965 217 Q HN 0.195 nan 8.270 nan 0.000 0.480 218 F N 1.252 121.238 119.950 0.061 0.000 2.176 218 F HA -0.324 4.202 4.527 -0.002 0.000 0.301 218 F C 2.273 178.046 175.800 -0.045 0.000 1.071 218 F CA 1.292 59.305 58.000 0.021 0.000 1.289 218 F CB -0.346 38.679 39.000 0.043 0.000 1.028 218 F HN 0.122 nan 8.300 nan 0.000 0.494 219 A N -0.136 122.779 122.820 0.157 0.000 1.972 219 A HA -0.221 4.097 4.320 -0.003 0.000 0.219 219 A C 1.617 179.184 177.584 -0.028 0.000 1.169 219 A CA 1.942 54.013 52.037 0.057 0.000 0.635 219 A CB -0.917 18.114 19.000 0.052 0.000 0.810 219 A HN 0.575 nan 8.150 nan 0.000 0.446 220 N N -0.598 118.072 118.700 -0.050 0.000 2.268 220 N HA 0.240 4.978 4.740 -0.003 0.000 0.204 220 N C -0.542 174.689 175.510 -0.465 0.000 1.124 220 N CA -0.427 52.553 53.050 -0.117 0.000 0.838 220 N CB 0.695 39.205 38.487 0.037 0.000 0.994 220 N HN 0.194 nan 8.380 nan 0.000 0.489 221 V N 2.493 121.996 119.914 -0.685 0.000 2.763 221 V HA 0.056 4.174 4.120 -0.003 0.000 0.306 221 V C -1.821 173.906 176.094 -0.612 0.000 1.059 221 V CA -1.180 60.445 62.300 -1.125 0.000 1.138 221 V CB 0.464 31.858 31.823 -0.716 0.000 0.940 221 V HN 0.063 nan 8.190 nan 0.000 0.489 222 P HA 0.113 nan 4.420 nan 0.000 0.262 222 P C -0.390 176.770 177.300 -0.232 0.000 1.182 222 P CA 0.236 63.151 63.100 -0.309 0.000 0.761 222 P CB 0.299 31.841 31.700 -0.264 0.000 0.795 223 R N 2.598 122.994 120.500 -0.174 0.000 2.390 223 R HA 0.330 4.668 4.340 -0.003 0.000 0.291 223 R C 0.322 176.547 176.300 -0.125 0.000 1.070 223 R CA -0.712 55.310 56.100 -0.130 0.000 1.014 223 R CB 0.310 30.554 30.300 -0.093 0.000 1.007 223 R HN 0.460 nan 8.270 nan 0.000 0.466 224 L N 2.086 123.240 121.223 -0.116 0.000 2.464 224 L HA 0.002 4.340 4.340 -0.003 0.000 0.264 224 L C 1.556 178.389 176.870 -0.061 0.000 1.199 224 L CA -0.016 54.762 54.840 -0.104 0.000 0.818 224 L CB 0.631 42.627 42.059 -0.106 0.000 1.102 224 L HN 0.619 nan 8.230 nan 0.000 0.473 225 Q N 0.371 120.142 119.800 -0.048 0.000 2.163 225 Q HA 0.052 4.391 4.340 -0.003 0.000 0.198 225 Q C -0.225 175.771 176.000 -0.006 0.000 0.954 225 Q CA 0.779 56.566 55.803 -0.028 0.000 0.851 225 Q CB 0.512 29.234 28.738 -0.026 0.000 0.928 225 Q HN 0.683 nan 8.270 nan 0.000 0.459 226 S N -0.794 114.912 115.700 0.010 0.000 2.536 226 S HA 0.380 4.849 4.470 -0.003 0.000 0.287 226 S C -0.055 174.592 174.600 0.078 0.000 1.101 226 S CA -0.814 57.407 58.200 0.035 0.000 0.950 226 S CB 1.839 65.060 63.200 0.035 0.000 1.056 226 S HN 0.250 nan 8.310 nan 0.000 0.481 227 R N 0.862 121.410 120.500 0.080 0.000 2.092 227 R HA -0.052 4.286 4.340 -0.003 0.000 0.231 227 R C -0.342 176.083 176.300 0.208 0.000 1.119 227 R CA 1.483 57.658 56.100 0.125 0.000 0.970 227 R CB -0.011 30.334 30.300 0.075 0.000 0.864 227 R HN 0.553 nan 8.270 nan 0.000 0.440 228 D N -0.137 120.332 120.400 0.115 0.000 2.402 228 D HA 0.045 4.683 4.640 -0.003 0.000 0.216 228 D C -0.493 175.837 176.300 0.050 0.000 1.128 228 D CA 0.123 54.120 54.000 -0.004 0.000 0.833 228 D CB 0.665 41.416 40.800 -0.082 0.000 0.971 228 D HN 0.389 nan 8.370 nan 0.000 0.503 229 Q N -0.562 119.379 119.800 0.235 0.000 2.522 229 Q HA 0.527 4.865 4.340 -0.003 0.000 0.285 229 Q C -1.532 174.584 176.000 0.194 0.000 0.982 229 Q CA -0.987 54.960 55.803 0.239 0.000 0.805 229 Q CB 2.024 30.818 28.738 0.093 0.000 1.457 229 Q HN 0.047 nan 8.270 nan 0.000 0.394 230 I N 1.914 122.565 120.570 0.135 0.000 2.534 230 I HA 0.414 4.583 4.170 -0.003 0.000 0.288 230 I C -0.534 175.573 176.117 -0.015 0.000 1.077 230 I CA -0.416 60.873 61.300 -0.020 0.000 1.051 230 I CB 2.297 40.179 38.000 -0.197 0.000 1.234 230 I HN 0.942 nan 8.210 nan 0.000 0.425 231 T N 4.119 118.653 114.554 -0.033 0.000 2.849 231 T HA 0.323 4.671 4.350 -0.003 0.000 0.284 231 T C 1.354 176.047 174.700 -0.012 0.000 1.004 231 T CA -0.495 61.597 62.100 -0.013 0.000 1.021 231 T CB 1.201 70.060 68.868 -0.014 0.000 1.013 231 T HN 0.616 nan 8.240 nan 0.000 0.527 232 L N 0.522 121.753 121.223 0.014 0.000 2.013 232 L HA -0.088 4.251 4.340 -0.003 0.000 0.212 232 L C 3.251 180.137 176.870 0.027 0.000 1.073 232 L CA 1.717 56.576 54.840 0.032 0.000 0.753 232 L CB -0.516 41.568 42.059 0.042 0.000 0.890 232 L HN 0.776 nan 8.230 nan 0.000 0.432 233 R N 0.209 120.717 120.500 0.014 0.000 2.096 233 R HA -0.191 4.148 4.340 -0.003 0.000 0.235 233 R C 2.120 178.374 176.300 -0.076 0.000 1.127 233 R CA 1.591 57.691 56.100 0.000 0.000 0.968 233 R CB -0.065 30.232 30.300 -0.005 0.000 0.861 233 R HN 0.427 nan 8.270 nan 0.000 0.440 234 E N -0.115 120.030 120.200 -0.091 0.000 2.204 234 E HA -0.183 4.166 4.350 -0.003 0.000 0.194 234 E C 1.748 178.284 176.600 -0.106 0.000 0.989 234 E CA 1.148 57.467 56.400 -0.134 0.000 0.824 234 E CB 0.091 29.705 29.700 -0.143 0.000 0.756 234 E HN 0.492 nan 8.360 nan 0.000 0.477 235 E N 0.691 120.863 120.200 -0.045 0.000 2.107 235 E HA -0.156 4.192 4.350 -0.003 0.000 0.191 235 E C 1.372 178.052 176.600 0.134 0.000 0.982 235 E CA 0.937 57.367 56.400 0.050 0.000 0.809 235 E CB 0.049 29.821 29.700 0.120 0.000 0.756 235 E HN 0.204 nan 8.360 nan 0.000 0.459 236 D N 1.000 121.458 120.400 0.097 0.000 2.075 236 D HA -0.115 4.523 4.640 -0.003 0.000 0.196 236 D C 1.730 178.101 176.300 0.118 0.000 0.985 236 D CA 1.061 55.143 54.000 0.137 0.000 0.834 236 D CB -0.078 40.823 40.800 0.168 0.000 0.987 236 D HN -0.034 nan 8.370 nan 0.000 0.452 237 K N 0.159 120.548 120.400 -0.018 0.000 2.071 237 K HA -0.204 4.114 4.320 -0.003 0.000 0.217 237 K C 2.105 178.714 176.600 0.016 0.000 1.054 237 K CA 1.332 57.551 56.287 -0.114 0.000 0.937 237 K CB -0.566 31.736 32.500 -0.330 0.000 0.719 237 K HN 0.022 nan 8.250 nan 0.000 0.454 238 V N 0.782 120.709 119.914 0.021 0.000 2.270 238 V HA -0.243 3.876 4.120 -0.003 0.000 0.245 238 V C 2.253 178.526 176.094 0.299 0.000 1.043 238 V CA 1.952 64.312 62.300 0.100 0.000 1.014 238 V CB -0.356 31.518 31.823 0.085 0.000 0.645 238 V HN 0.308 nan 8.190 nan 0.000 0.447 239 S N 0.222 116.112 115.700 0.318 0.000 2.359 239 S HA -0.232 4.236 4.470 -0.003 0.000 0.224 239 S C 2.215 177.017 174.600 0.336 0.000 1.035 239 S CA 1.539 59.966 58.200 0.379 0.000 1.018 239 S CB -0.600 62.780 63.200 0.300 0.000 0.876 239 S HN 0.659 nan 8.310 nan 0.000 0.448 240 A N 0.703 123.672 122.820 0.248 0.000 1.883 240 A HA -0.175 4.144 4.320 -0.003 0.000 0.217 240 A C 1.895 179.567 177.584 0.146 0.000 1.186 240 A CA 1.842 54.002 52.037 0.205 0.000 0.624 240 A CB -1.167 17.966 19.000 0.220 0.000 0.822 240 A HN 0.547 nan 8.150 nan 0.000 0.444 241 Y N -0.679 119.602 120.300 -0.032 0.000 2.040 241 Y HA -0.365 4.183 4.550 -0.003 0.000 0.275 241 Y C 2.293 178.001 175.900 -0.320 0.000 1.171 241 Y CA 2.493 60.467 58.100 -0.210 0.000 1.123 241 Y CB -0.688 37.540 38.460 -0.386 0.000 0.963 241 Y HN 0.428 nan 8.280 nan 0.000 0.493 242 Y N -0.947 119.220 120.300 -0.221 0.000 2.242 242 Y HA -0.157 4.392 4.550 -0.002 0.000 0.291 242 Y C 2.594 178.148 175.900 -0.577 0.000 1.137 242 Y CA 1.116 58.805 58.100 -0.684 0.000 1.181 242 Y CB -1.000 36.566 38.460 -1.490 0.000 0.989 242 Y HN 0.215 nan 8.280 nan 0.000 0.527 243 A N 0.141 122.940 122.820 -0.037 0.000 1.972 243 A HA -0.092 4.227 4.320 -0.003 0.000 0.219 243 A C 2.542 180.137 177.584 0.017 0.000 1.169 243 A CA 1.628 53.776 52.037 0.185 0.000 0.635 243 A CB -1.427 17.745 19.000 0.287 0.000 0.810 243 A HN 0.472 nan 8.150 nan 0.000 0.446 244 G N -0.514 108.255 108.800 -0.050 0.000 2.422 244 G HA2 0.044 4.002 3.960 -0.003 0.000 0.218 244 G HA3 0.044 4.002 3.960 -0.003 0.000 0.218 244 G C 1.469 176.306 174.900 -0.104 0.000 1.140 244 G CA 1.137 46.205 45.100 -0.054 0.000 0.775 244 G HN 0.680 nan 8.290 nan 0.000 0.545 245 G N 0.954 109.627 108.800 -0.213 0.000 2.432 245 G HA2 -0.127 3.832 3.960 -0.003 0.000 0.219 245 G HA3 -0.127 3.832 3.960 -0.003 0.000 0.219 245 G C 1.733 176.569 174.900 -0.106 0.000 1.135 245 G CA 0.578 45.563 45.100 -0.192 0.000 0.767 245 G HN 0.440 nan 8.290 nan 0.000 0.550 246 L N -0.882 120.292 121.223 -0.081 0.000 2.191 246 L HA 0.020 4.359 4.340 -0.003 0.000 0.212 246 L C 2.390 179.201 176.870 -0.099 0.000 1.103 246 L CA 0.428 55.244 54.840 -0.040 0.000 0.769 246 L CB -0.131 41.942 42.059 0.024 0.000 0.908 246 L HN 0.199 nan 8.230 nan 0.000 0.438 247 L N -2.645 118.447 121.223 -0.218 0.000 2.701 247 L HA 0.087 4.425 4.340 -0.003 0.000 0.238 247 L C 0.687 177.357 176.870 -0.333 0.000 1.106 247 L CA 0.692 55.329 54.840 -0.338 0.000 0.898 247 L CB 0.341 42.071 42.059 -0.548 0.000 1.188 247 L HN 0.060 nan 8.230 nan 0.000 0.508 248 Y N -1.968 118.288 120.300 -0.074 0.000 2.588 248 Y HA 0.476 5.025 4.550 -0.002 0.000 0.247 248 Y C 1.826 177.666 175.900 -0.099 0.000 1.157 248 Y CA -0.328 57.719 58.100 -0.088 0.000 1.215 248 Y CB -0.648 37.741 38.460 -0.118 0.000 1.245 248 Y HN 0.071 nan 8.280 nan 0.000 0.534 249 A N 0.303 123.140 122.820 0.028 0.000 1.845 249 A HA -0.060 4.258 4.320 -0.003 0.000 0.215 249 A C 1.544 179.138 177.584 0.015 0.000 1.195 249 A CA 2.127 54.162 52.037 -0.004 0.000 0.616 249 A CB -0.879 18.113 19.000 -0.012 0.000 0.832 249 A HN 0.312 nan 8.150 nan 0.000 0.443 250 T N -5.192 109.376 114.554 0.023 0.000 2.927 250 T HA 0.576 4.925 4.350 -0.003 0.000 0.286 250 T C -2.427 172.295 174.700 0.037 0.000 1.040 250 T CA -1.366 60.749 62.100 0.025 0.000 1.010 250 T CB 1.469 70.349 68.868 0.019 0.000 1.177 250 T HN -0.007 nan 8.240 nan 0.000 0.546 251 P HA 0.149 nan 4.420 nan 0.000 0.233 251 P C 0.997 178.314 177.300 0.028 0.000 1.167 251 P CA 0.481 63.602 63.100 0.036 0.000 0.770 251 P CB 0.127 31.842 31.700 0.025 0.000 0.837 252 E N -0.070 120.141 120.200 0.020 0.000 2.216 252 E HA -0.036 4.312 4.350 -0.003 0.000 0.192 252 E C 1.837 178.441 176.600 0.007 0.000 0.988 252 E CA 0.474 56.882 56.400 0.013 0.000 0.834 252 E CB -0.177 29.529 29.700 0.011 0.000 0.772 252 E HN 0.300 nan 8.360 nan 0.000 0.479 253 R N 0.284 120.787 120.500 0.005 0.000 2.280 253 R HA 0.036 4.374 4.340 -0.003 0.000 0.207 253 R C 1.876 178.155 176.300 -0.034 0.000 1.043 253 R CA 0.672 56.764 56.100 -0.014 0.000 1.006 253 R CB 0.100 30.387 30.300 -0.022 0.000 0.885 253 R HN 0.054 nan 8.270 nan 0.000 0.467 254 A N 0.496 123.307 122.820 -0.015 0.000 2.044 254 A HA 0.046 4.364 4.320 -0.003 0.000 0.213 254 A C 0.781 178.360 177.584 -0.009 0.000 1.169 254 A CA 0.236 52.259 52.037 -0.023 0.000 0.724 254 A CB 0.258 19.277 19.000 0.032 0.000 0.840 254 A HN 0.046 nan 8.150 nan 0.000 0.463 255 E N 0.617 120.818 120.200 0.002 0.000 2.816 255 E HA 0.260 4.609 4.350 -0.003 0.000 0.260 255 E C -0.083 176.516 176.600 -0.002 0.000 1.414 255 E CA -0.118 56.284 56.400 0.004 0.000 1.074 255 E CB -0.058 29.647 29.700 0.008 0.000 1.123 255 E HN 0.186 nan 8.360 nan 0.000 0.664 256 S N 0.225 115.925 115.700 0.000 0.000 2.576 256 S HA 0.108 4.577 4.470 -0.003 0.000 0.276 256 S C 1.579 176.178 174.600 -0.001 0.000 1.339 256 S CA -0.415 57.784 58.200 -0.001 0.000 1.039 256 S CB 0.378 63.578 63.200 0.000 0.000 0.902 256 S HN 0.314 nan 8.310 nan 0.000 0.516 257 L N 1.320 122.541 121.223 -0.002 0.000 2.095 257 L HA 0.096 4.434 4.340 -0.003 0.000 0.204 257 L C 0.192 177.062 176.870 0.001 0.000 1.080 257 L CA 1.104 55.944 54.840 -0.001 0.000 0.759 257 L CB -0.364 41.694 42.059 -0.001 0.000 0.914 257 L HN 0.504 nan 8.230 nan 0.000 0.439 258 L N 0.000 121.223 121.223 0.001 0.000 2.949 258 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 258 L CA 0.000 54.841 54.840 0.001 0.000 0.813 258 L CB 0.000 42.060 42.059 0.001 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502