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 2nu9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SILIDKNTKV ICQGFTGSQG TFHSEQAIAY GTKMVGGVTP GKGGTTHLGL DATA SEQUENCE PVFNTVREAV AATGATASVI YVPAPFCKDS ILEAIDAGIK LIITITEGIP DATA SEQUENCE TLDMLTVKVK LDEAGVRMIG PNTPGVITPG ECKIGIQPGH IHKPGKVGIV DATA SEQUENCE SRSGTLTYEA VKQTTDYGFG QSTCVGIGGD PIPGSNFIDI LEMFEKDPQT DATA SEQUENCE EAIVMIGEIG GSAEEEAAAY IKEHVTKPVV GYIAGVTAPK GKRMGXAGAI DATA SEQUENCE IAGGKGTADE KFAALEAAGV KTVRSLADIG EALKTV 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 0.000 174.673 174.600 0.121 0.000 1.055 1 S CA 0.000 58.283 58.200 0.138 0.000 1.107 1 S CB 0.000 63.262 63.200 0.104 0.000 0.593 2 I N -1.236 119.400 120.570 0.111 0.000 3.145 2 I HA 0.671 4.841 4.170 -0.000 0.000 0.313 2 I C 0.976 177.093 176.117 0.000 0.000 1.122 2 I CA -1.559 59.757 61.300 0.026 0.000 0.987 2 I CB 1.257 39.214 38.000 -0.071 0.000 1.236 2 I HN 0.889 nan 8.210 nan 0.000 0.453 3 L N 0.437 121.640 121.223 -0.032 0.000 3.447 3 L HA -0.299 4.041 4.340 -0.000 0.000 0.337 3 L C 0.336 177.198 176.870 -0.014 0.000 4.145 3 L CA 2.294 57.113 54.840 -0.035 0.000 1.229 3 L CB -1.438 40.590 42.059 -0.051 0.000 3.307 3 L HN 0.835 nan 8.230 nan 0.000 0.751 4 I N -2.040 118.532 120.570 0.004 0.000 2.969 4 I HA 0.794 4.964 4.170 -0.000 0.000 0.307 4 I C -1.110 175.026 176.117 0.030 0.000 1.149 4 I CA -0.641 60.667 61.300 0.012 0.000 1.008 4 I CB 2.260 40.266 38.000 0.010 0.000 1.232 4 I HN 0.255 nan 8.210 nan 0.000 0.435 5 D N 1.597 122.016 120.400 0.031 0.000 2.759 5 D HA 0.243 4.883 4.640 -0.000 0.000 0.321 5 D C 0.146 176.471 176.300 0.041 0.000 1.267 5 D CA -0.786 53.239 54.000 0.041 0.000 0.933 5 D CB 1.006 41.827 40.800 0.035 0.000 1.431 5 D HN 0.703 nan 8.370 nan 0.000 0.504 6 K N -0.745 119.680 120.400 0.041 0.000 2.362 6 K HA -0.105 4.215 4.320 -0.000 0.000 0.202 6 K C 0.439 177.054 176.600 0.026 0.000 1.045 6 K CA 1.168 57.477 56.287 0.036 0.000 0.936 6 K CB -0.430 32.086 32.500 0.028 0.000 0.747 6 K HN 0.209 nan 8.250 nan 0.000 0.467 7 N N 0.521 119.234 118.700 0.021 0.000 2.236 7 N HA 0.006 4.746 4.740 -0.000 0.000 0.196 7 N C -0.469 175.047 175.510 0.010 0.000 1.114 7 N CA 0.263 53.321 53.050 0.014 0.000 0.859 7 N CB 0.634 39.127 38.487 0.010 0.000 0.982 7 N HN 0.116 nan 8.380 nan 0.000 0.493 8 T N 2.183 116.745 114.554 0.012 0.000 2.817 8 T HA 0.069 4.419 4.350 -0.000 0.000 0.295 8 T C 0.516 175.217 174.700 0.003 0.000 0.958 8 T CA 0.366 62.469 62.100 0.005 0.000 1.157 8 T CB 0.668 69.540 68.868 0.006 0.000 0.898 8 T HN -0.054 nan 8.240 nan 0.000 0.536 9 K N 2.845 123.241 120.400 -0.007 0.000 2.258 9 K HA 0.509 4.829 4.320 -0.000 0.000 0.284 9 K C -0.675 175.912 176.600 -0.022 0.000 1.051 9 K CA -0.590 55.689 56.287 -0.012 0.000 0.923 9 K CB 1.209 33.697 32.500 -0.020 0.000 1.046 9 K HN 0.295 nan 8.250 nan 0.000 0.474 10 V N 5.056 124.957 119.914 -0.021 0.000 2.604 10 V HA 0.472 4.592 4.120 -0.000 0.000 0.305 10 V C -0.022 176.039 176.094 -0.056 0.000 1.043 10 V CA -1.005 61.278 62.300 -0.028 0.000 0.888 10 V CB 1.507 33.328 31.823 -0.003 0.000 0.995 10 V HN 0.675 nan 8.190 nan 0.000 0.429 11 I N 1.043 121.570 120.570 -0.071 0.000 2.750 11 I HA 0.822 4.992 4.170 -0.000 0.000 0.308 11 I C -0.524 175.547 176.117 -0.076 0.000 1.016 11 I CA -0.513 60.717 61.300 -0.117 0.000 1.098 11 I CB 2.013 39.940 38.000 -0.122 0.000 1.279 11 I HN 0.677 nan 8.210 nan 0.000 0.454 12 C N 3.835 123.064 119.300 -0.118 0.000 2.340 12 C HA 0.452 4.912 4.460 -0.000 0.000 0.323 12 C C -0.298 174.774 174.990 0.136 0.000 1.260 12 C CA -0.158 58.899 59.018 0.066 0.000 1.464 12 C CB 1.074 28.943 27.740 0.214 0.000 2.156 12 C HN 0.896 nan 8.230 nan 0.000 0.476 13 Q N 3.161 123.055 119.800 0.156 0.000 2.322 13 Q HA 0.487 4.827 4.340 -0.000 0.000 0.256 13 Q C 0.868 177.008 176.000 0.232 0.000 0.960 13 Q CA 0.613 56.507 55.803 0.153 0.000 0.934 13 Q CB 1.467 30.257 28.738 0.086 0.000 1.200 13 Q HN 1.262 nan 8.270 nan 0.000 0.435 14 G N 2.164 111.106 108.800 0.238 0.000 2.138 14 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.193 14 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.193 14 G C 0.206 175.274 174.900 0.280 0.000 0.998 14 G CA -0.130 45.111 45.100 0.234 0.000 0.668 14 G HN 0.673 nan 8.290 nan 0.000 0.516 15 F N 2.615 122.637 119.950 0.121 0.000 2.115 15 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 15 F C 2.705 178.523 175.800 0.030 0.000 1.092 15 F CA 2.983 61.056 58.000 0.121 0.000 1.245 15 F CB -0.526 38.559 39.000 0.142 0.000 0.995 15 F HN 0.417 nan 8.300 nan 0.000 0.481 16 T N -2.032 112.427 114.554 -0.158 0.000 3.148 16 T HA 0.327 4.677 4.350 -0.000 0.000 0.253 16 T C 1.215 175.768 174.700 -0.244 0.000 1.134 16 T CA 0.237 62.039 62.100 -0.496 0.000 1.051 16 T CB -0.973 67.641 68.868 -0.423 0.000 0.959 16 T HN 0.308 nan 8.240 nan 0.000 0.525 17 G N 0.643 109.394 108.800 -0.082 0.000 2.588 17 G HA2 0.409 4.369 3.960 -0.000 0.000 0.281 17 G HA3 0.409 4.369 3.960 -0.000 0.000 0.281 17 G C 0.853 175.740 174.900 -0.021 0.000 1.236 17 G CA -0.284 44.800 45.100 -0.027 0.000 0.969 17 G HN 0.195 nan 8.290 nan 0.000 0.504 18 S N -0.370 115.330 115.700 0.000 0.000 2.354 18 S HA -0.144 4.326 4.470 -0.000 0.000 0.219 18 S C 2.495 177.097 174.600 0.003 0.000 1.035 18 S CA 1.306 59.506 58.200 0.001 0.000 1.037 18 S CB -0.258 62.942 63.200 -0.001 0.000 0.956 18 S HN 0.552 nan 8.310 nan 0.000 0.428 19 Q N 0.599 120.405 119.800 0.010 0.000 2.119 19 Q HA 0.012 4.352 4.340 -0.000 0.000 0.201 19 Q C 2.446 178.278 176.000 -0.279 0.000 0.972 19 Q CA 1.438 57.245 55.803 0.007 0.000 0.847 19 Q CB -1.199 27.614 28.738 0.124 0.000 0.903 19 Q HN 0.602 nan 8.270 nan 0.000 0.433 20 G N 0.275 108.890 108.800 -0.310 0.000 2.440 20 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 20 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 20 G C 1.499 176.328 174.900 -0.117 0.000 1.154 20 G CA 1.496 46.392 45.100 -0.341 0.000 0.767 20 G HN 0.334 nan 8.290 nan 0.000 0.552 21 T N 0.563 115.088 114.554 -0.048 0.000 2.668 21 T HA -0.081 4.269 4.350 -0.000 0.000 0.262 21 T C 1.922 176.593 174.700 -0.048 0.000 1.045 21 T CA 1.119 63.212 62.100 -0.012 0.000 1.152 21 T CB -0.361 68.550 68.868 0.072 0.000 0.864 21 T HN 0.212 nan 8.240 nan 0.000 0.419 22 F N 1.935 121.774 119.950 -0.185 0.000 2.063 22 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 22 F C 2.530 178.150 175.800 -0.300 0.000 1.109 22 F CA 1.788 59.629 58.000 -0.264 0.000 1.212 22 F CB -0.390 38.391 39.000 -0.365 0.000 0.973 22 F HN 0.309 nan 8.300 nan 0.000 0.480 23 H N -1.323 117.719 119.070 -0.047 0.000 2.495 23 H HA 0.011 4.567 4.556 -0.000 0.000 0.287 23 H C 2.483 177.775 175.328 -0.060 0.000 1.033 23 H CA 1.188 57.185 56.048 -0.084 0.000 1.307 23 H CB -0.342 29.445 29.762 0.041 0.000 1.401 23 H HN 0.285 nan 8.280 nan 0.000 0.555 24 S N 0.309 116.044 115.700 0.058 0.000 2.406 24 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 24 S C 2.097 176.731 174.600 0.056 0.000 1.020 24 S CA 0.774 59.069 58.200 0.159 0.000 0.965 24 S CB 0.245 63.659 63.200 0.357 0.000 0.798 24 S HN 0.503 nan 8.310 nan 0.000 0.488 25 E N 0.955 121.107 120.200 -0.079 0.000 2.051 25 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 25 E C 2.149 178.665 176.600 -0.141 0.000 0.991 25 E CA 1.026 57.342 56.400 -0.141 0.000 0.799 25 E CB -0.002 29.546 29.700 -0.253 0.000 0.748 25 E HN 0.369 nan 8.360 nan 0.000 0.449 26 Q N -0.061 119.603 119.800 -0.227 0.000 2.096 26 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 26 Q C 2.213 178.217 176.000 0.006 0.000 0.982 26 Q CA 1.431 57.145 55.803 -0.149 0.000 0.850 26 Q CB -0.381 28.248 28.738 -0.181 0.000 0.901 26 Q HN 0.366 nan 8.270 nan 0.000 0.422 27 A N 1.155 123.998 122.820 0.038 0.000 1.877 27 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 27 A C 2.186 179.837 177.584 0.111 0.000 1.186 27 A CA 1.118 53.210 52.037 0.092 0.000 0.620 27 A CB -0.713 18.349 19.000 0.103 0.000 0.822 27 A HN 0.293 nan 8.150 nan 0.000 0.443 28 I N -0.250 120.363 120.570 0.072 0.000 2.163 28 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 28 I C 3.003 179.149 176.117 0.049 0.000 1.085 28 I CA 1.159 62.494 61.300 0.057 0.000 1.347 28 I CB -0.403 37.619 38.000 0.038 0.000 1.044 28 I HN 0.389 nan 8.210 nan 0.000 0.408 29 A N 0.047 122.889 122.820 0.037 0.000 1.877 29 A HA -0.301 4.019 4.320 -0.000 0.000 0.216 29 A C 2.264 179.884 177.584 0.060 0.000 1.186 29 A CA 1.572 53.626 52.037 0.029 0.000 0.620 29 A CB -1.158 17.850 19.000 0.012 0.000 0.822 29 A HN 0.515 nan 8.150 nan 0.000 0.443 30 Y N -0.052 120.241 120.300 -0.013 0.000 2.483 30 Y HA 0.107 4.657 4.550 -0.000 0.000 0.291 30 Y C 1.681 177.580 175.900 -0.002 0.000 1.143 30 Y CA 1.324 59.421 58.100 -0.006 0.000 1.289 30 Y CB -0.077 38.377 38.460 -0.010 0.000 0.983 30 Y HN 0.527 nan 8.280 nan 0.000 0.556 31 G N -0.716 108.128 108.800 0.072 0.000 2.168 31 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.197 31 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.197 31 G C 0.252 175.199 174.900 0.077 0.000 0.997 31 G CA 0.112 45.226 45.100 0.023 0.000 0.658 31 G HN 0.308 nan 8.290 nan 0.000 0.513 32 T N 1.162 115.797 114.554 0.135 0.000 2.930 32 T HA 0.284 4.634 4.350 -0.000 0.000 0.306 32 T C 0.869 175.609 174.700 0.066 0.000 1.045 32 T CA 0.321 62.486 62.100 0.109 0.000 1.134 32 T CB 1.023 69.957 68.868 0.110 0.000 0.961 32 T HN 0.217 nan 8.240 nan 0.000 0.545 33 K N 3.364 123.793 120.400 0.048 0.000 2.480 33 K HA 0.128 4.448 4.320 -0.000 0.000 0.241 33 K C 0.012 176.624 176.600 0.021 0.000 1.261 33 K CA -0.251 56.054 56.287 0.030 0.000 1.193 33 K CB -0.033 32.479 32.500 0.020 0.000 1.598 33 K HN 0.359 nan 8.250 nan 0.000 0.278 34 M N 1.987 121.605 119.600 0.029 0.000 2.227 34 M HA -0.016 4.464 4.480 -0.000 0.000 0.349 34 M C 1.139 177.435 176.300 -0.006 0.000 1.443 34 M CA 0.309 55.614 55.300 0.009 0.000 1.110 34 M CB 0.720 33.344 32.600 0.040 0.000 1.773 34 M HN 0.183 nan 8.290 nan 0.000 0.463 35 V N 0.872 120.765 119.914 -0.034 0.000 3.528 35 V HA 0.706 4.826 4.120 -0.000 0.000 0.294 35 V C 0.544 176.640 176.094 0.003 0.000 1.404 35 V CA 0.551 62.846 62.300 -0.008 0.000 1.065 35 V CB 0.063 31.883 31.823 -0.005 0.000 0.904 35 V HN 0.960 nan 8.190 nan 0.000 0.435 36 G N -1.431 107.302 108.800 -0.112 0.000 2.339 36 G HA2 0.526 4.486 3.960 -0.000 0.000 0.302 36 G HA3 0.526 4.486 3.960 -0.000 0.000 0.302 36 G C -0.594 174.034 174.900 -0.453 0.000 1.425 36 G CA -0.032 44.992 45.100 -0.127 0.000 0.899 36 G HN 0.985 nan 8.290 nan 0.000 0.619 37 G N -1.811 106.711 108.800 -0.463 0.000 2.658 37 G HA2 0.808 4.768 3.960 -0.000 0.000 0.292 37 G HA3 0.808 4.768 3.960 -0.000 0.000 0.292 37 G C -1.430 173.570 174.900 0.167 0.000 1.320 37 G CA -0.556 44.301 45.100 -0.404 0.000 0.933 37 G HN 1.371 nan 8.290 nan 0.000 0.476 38 V N 0.175 120.197 119.914 0.181 0.000 2.531 38 V HA 0.709 4.829 4.120 -0.000 0.000 0.301 38 V C -0.412 175.783 176.094 0.169 0.000 1.034 38 V CA -0.527 61.890 62.300 0.194 0.000 0.865 38 V CB 1.815 33.707 31.823 0.116 0.000 0.995 38 V HN 0.780 nan 8.190 nan 0.000 0.424 39 T N 6.346 120.983 114.554 0.138 0.000 3.187 39 T HA 0.325 4.675 4.350 -0.000 0.000 0.328 39 T C -2.871 171.853 174.700 0.040 0.000 0.951 39 T CA -1.024 61.121 62.100 0.076 0.000 1.049 39 T CB 1.810 70.712 68.868 0.057 0.000 1.015 39 T HN 0.335 nan 8.240 nan 0.000 0.461 40 P HA 0.199 nan 4.420 nan 0.000 0.258 40 P C 1.112 178.404 177.300 -0.014 0.000 1.172 40 P CA 1.364 64.465 63.100 0.001 0.000 0.762 40 P CB 0.212 31.896 31.700 -0.026 0.000 0.764 41 G N 3.157 111.954 108.800 -0.005 0.000 2.213 41 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.236 41 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.236 41 G C 0.699 175.590 174.900 -0.016 0.000 0.991 41 G CA -0.093 44.999 45.100 -0.014 0.000 0.629 41 G HN 0.541 nan 8.290 nan 0.000 0.517 42 K N 0.702 121.096 120.400 -0.010 0.000 2.478 42 K HA 0.377 4.697 4.320 -0.000 0.000 0.205 42 K C 1.325 177.914 176.600 -0.018 0.000 1.033 42 K CA 0.114 56.389 56.287 -0.019 0.000 1.091 42 K CB 1.082 33.564 32.500 -0.030 0.000 0.844 42 K HN 0.390 nan 8.250 nan 0.000 0.507 43 G N -0.152 108.643 108.800 -0.008 0.000 2.554 43 G HA2 0.307 4.267 3.960 -0.000 0.000 0.238 43 G HA3 0.307 4.267 3.960 -0.000 0.000 0.238 43 G C 0.949 175.808 174.900 -0.069 0.000 1.259 43 G CA 0.535 45.617 45.100 -0.031 0.000 0.843 43 G HN 0.319 nan 8.290 nan 0.000 0.582 44 G N -0.103 108.612 108.800 -0.142 0.000 2.217 44 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.246 44 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.246 44 G C 0.737 175.575 174.900 -0.103 0.000 0.990 44 G CA 1.284 46.312 45.100 -0.120 0.000 0.627 44 G HN 1.758 nan 8.290 nan 0.000 0.522 45 T N -1.324 113.176 114.554 -0.090 0.000 2.910 45 T HA 0.752 5.102 4.350 -0.000 0.000 0.279 45 T C 0.191 174.868 174.700 -0.038 0.000 0.989 45 T CA 0.554 62.624 62.100 -0.050 0.000 0.968 45 T CB 1.995 70.846 68.868 -0.028 0.000 1.135 45 T HN 1.394 nan 8.240 nan 0.000 0.562 46 T N -1.162 113.401 114.554 0.014 0.000 2.876 46 T HA 0.601 4.951 4.350 -0.000 0.000 0.289 46 T C -1.316 173.472 174.700 0.145 0.000 1.014 46 T CA -0.752 61.388 62.100 0.066 0.000 0.986 46 T CB 1.419 70.307 68.868 0.034 0.000 1.021 46 T HN 1.041 nan 8.240 nan 0.000 0.458 47 H N 2.328 121.445 119.070 0.078 0.000 2.856 47 H HA 0.516 5.072 4.556 -0.000 0.000 0.355 47 H C 0.361 175.709 175.328 0.033 0.000 1.079 47 H CA -1.128 54.902 56.048 -0.030 0.000 1.240 47 H CB 0.907 30.540 29.762 -0.215 0.000 1.701 47 H HN 0.874 nan 8.280 nan 0.000 0.527 48 L N 4.317 125.299 121.223 -0.401 0.000 3.843 48 L HA -0.291 4.049 4.340 -0.000 0.000 0.411 48 L C 1.186 178.042 176.870 -0.023 0.000 1.205 48 L CA 0.930 55.620 54.840 -0.250 0.000 0.945 48 L CB -1.668 40.238 42.059 -0.255 0.000 1.929 48 L HN 1.138 nan 8.230 nan 0.000 0.934 49 G N -1.041 107.759 108.800 0.001 0.000 2.168 49 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.263 49 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.263 49 G C 0.142 175.087 174.900 0.076 0.000 0.977 49 G CA 0.738 45.857 45.100 0.033 0.000 0.659 49 G HN 0.375 nan 8.290 nan 0.000 0.533 50 L N 1.053 122.366 121.223 0.149 0.000 2.319 50 L HA 0.601 4.941 4.340 -0.000 0.000 0.267 50 L C -1.934 175.036 176.870 0.166 0.000 1.011 50 L CA -2.697 52.241 54.840 0.163 0.000 0.818 50 L CB 2.194 44.370 42.059 0.196 0.000 1.316 50 L HN -0.126 nan 8.230 nan 0.000 0.432 51 P HA 0.142 nan 4.420 nan 0.000 0.280 51 P C -0.981 176.224 177.300 -0.158 0.000 1.244 51 P CA -0.184 62.849 63.100 -0.111 0.000 0.784 51 P CB 1.526 33.104 31.700 -0.203 0.000 0.913 52 V N 4.519 124.288 119.914 -0.241 0.000 2.483 52 V HA 0.428 4.548 4.120 -0.000 0.000 0.295 52 V C 0.119 175.976 176.094 -0.396 0.000 1.035 52 V CA -0.239 62.015 62.300 -0.077 0.000 0.896 52 V CB 0.640 32.514 31.823 0.085 0.000 0.986 52 V HN 0.388 nan 8.190 nan 0.000 0.447 53 F N 1.661 121.643 119.950 0.053 0.000 2.598 53 F HA 0.536 5.063 4.527 -0.000 0.000 0.327 53 F C 1.224 177.037 175.800 0.023 0.000 1.057 53 F CA -0.953 57.063 58.000 0.027 0.000 0.957 53 F CB 1.314 40.319 39.000 0.008 0.000 1.278 53 F HN 0.288 nan 8.300 nan 0.000 0.484 54 N N -0.545 118.280 118.700 0.208 0.000 2.395 54 N HA -0.001 4.739 4.740 -0.000 0.000 0.175 54 N C 0.150 175.718 175.510 0.096 0.000 1.029 54 N CA 0.861 53.978 53.050 0.111 0.000 0.897 54 N CB 0.235 38.764 38.487 0.070 0.000 0.991 54 N HN 0.745 nan 8.380 nan 0.000 0.441 55 T N -3.704 110.918 114.554 0.112 0.000 2.903 55 T HA 0.366 4.716 4.350 -0.000 0.000 0.299 55 T C 1.201 175.909 174.700 0.013 0.000 1.093 55 T CA -0.762 61.369 62.100 0.052 0.000 1.002 55 T CB 1.686 70.572 68.868 0.030 0.000 1.127 55 T HN -0.260 nan 8.240 nan 0.000 0.488 56 V N 1.770 121.674 119.914 -0.016 0.000 2.392 56 V HA -0.125 3.995 4.120 -0.000 0.000 0.249 56 V C 2.966 178.991 176.094 -0.115 0.000 1.059 56 V CA 2.191 64.450 62.300 -0.067 0.000 1.051 56 V CB -0.924 30.871 31.823 -0.046 0.000 0.658 56 V HN 0.961 nan 8.190 nan 0.000 0.455 57 R N 0.004 120.458 120.500 -0.075 0.000 2.083 57 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 57 R C 2.362 178.590 176.300 -0.121 0.000 1.137 57 R CA 2.048 58.099 56.100 -0.081 0.000 0.951 57 R CB -0.201 30.073 30.300 -0.043 0.000 0.851 57 R HN 0.650 nan 8.270 nan 0.000 0.434 58 E N -0.201 119.939 120.200 -0.100 0.000 2.058 58 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 58 E C 1.992 178.323 176.600 -0.449 0.000 0.997 58 E CA 1.249 57.587 56.400 -0.103 0.000 0.801 58 E CB -0.180 29.583 29.700 0.105 0.000 0.746 58 E HN 0.451 nan 8.360 nan 0.000 0.450 59 A N 1.063 123.413 122.820 -0.785 0.000 1.908 59 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 59 A C 2.536 179.699 177.584 -0.702 0.000 1.181 59 A CA 1.393 52.566 52.037 -1.439 0.000 0.627 59 A CB -0.734 17.726 19.000 -0.900 0.000 0.818 59 A HN 0.128 nan 8.150 nan 0.000 0.445 60 V N -0.234 119.451 119.914 -0.380 0.000 2.358 60 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 60 V C 3.046 179.031 176.094 -0.181 0.000 1.047 60 V CA 1.820 63.983 62.300 -0.227 0.000 1.035 60 V CB -1.209 30.526 31.823 -0.148 0.000 0.658 60 V HN 0.622 nan 8.190 nan 0.000 0.452 61 A N -0.077 122.641 122.820 -0.170 0.000 1.940 61 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 61 A C 2.318 179.853 177.584 -0.082 0.000 1.176 61 A CA 2.208 54.186 52.037 -0.099 0.000 0.631 61 A CB -0.576 18.384 19.000 -0.067 0.000 0.814 61 A HN 0.584 nan 8.150 nan 0.000 0.446 62 A N -1.251 121.493 122.820 -0.127 0.000 2.030 62 A HA 0.137 4.457 4.320 -0.000 0.000 0.215 62 A C 2.158 179.728 177.584 -0.024 0.000 1.164 62 A CA 1.972 53.993 52.037 -0.026 0.000 0.697 62 A CB -0.470 18.605 19.000 0.125 0.000 0.827 62 A HN 0.766 nan 8.150 nan 0.000 0.457 63 T N -5.971 108.521 114.554 -0.103 0.000 2.975 63 T HA 0.405 4.755 4.350 -0.000 0.000 0.257 63 T C 1.371 176.035 174.700 -0.060 0.000 1.003 63 T CA 1.156 63.222 62.100 -0.057 0.000 0.932 63 T CB 0.176 69.004 68.868 -0.067 0.000 1.087 63 T HN 1.609 nan 8.240 nan 0.000 0.512 64 G N 1.982 110.734 108.800 -0.080 0.000 2.168 64 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.257 64 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.257 64 G C 0.404 175.267 174.900 -0.062 0.000 0.997 64 G CA 0.137 45.199 45.100 -0.062 0.000 0.708 64 G HN 1.289 nan 8.290 nan 0.000 0.520 65 A N -0.405 122.366 122.820 -0.081 0.000 2.520 65 A HA 0.605 4.925 4.320 -0.000 0.000 0.235 65 A C 1.543 179.089 177.584 -0.064 0.000 1.065 65 A CA 1.599 53.593 52.037 -0.071 0.000 0.764 65 A CB 0.283 19.228 19.000 -0.091 0.000 1.002 65 A HN 1.565 nan 8.150 nan 0.000 0.502 66 T N -1.609 112.915 114.554 -0.049 0.000 3.003 66 T HA 0.569 4.919 4.350 -0.000 0.000 0.261 66 T C 0.345 175.019 174.700 -0.043 0.000 1.003 66 T CA 0.561 62.634 62.100 -0.044 0.000 0.917 66 T CB 0.022 68.870 68.868 -0.035 0.000 1.084 66 T HN 1.501 nan 8.240 nan 0.000 0.522 67 A N 0.721 123.515 122.820 -0.043 0.000 2.401 67 A HA 0.843 5.163 4.320 -0.000 0.000 0.310 67 A C -0.564 176.994 177.584 -0.043 0.000 1.075 67 A CA -0.777 51.236 52.037 -0.040 0.000 0.746 67 A CB 2.016 20.997 19.000 -0.031 0.000 1.277 67 A HN 0.258 nan 8.150 nan 0.000 0.425 68 S N 0.405 116.079 115.700 -0.043 0.000 2.571 68 S HA 0.562 5.032 4.470 -0.000 0.000 0.284 68 S C -1.416 173.159 174.600 -0.041 0.000 1.128 68 S CA -0.410 57.767 58.200 -0.038 0.000 0.970 68 S CB 1.399 64.576 63.200 -0.040 0.000 1.039 68 S HN 1.778 nan 8.310 nan 0.000 0.485 69 V N 6.806 126.704 119.914 -0.026 0.000 2.427 69 V HA 0.641 4.761 4.120 -0.000 0.000 0.286 69 V C -0.770 175.268 176.094 -0.093 0.000 1.034 69 V CA -0.675 61.577 62.300 -0.080 0.000 0.893 69 V CB 1.080 32.881 31.823 -0.036 0.000 0.982 69 V HN 0.877 nan 8.190 nan 0.000 0.452 70 I N 7.230 127.678 120.570 -0.202 0.000 2.354 70 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 70 I C -0.947 175.002 176.117 -0.279 0.000 0.989 70 I CA -0.324 60.895 61.300 -0.134 0.000 1.188 70 I CB 1.427 39.383 38.000 -0.072 0.000 1.342 70 I HN 0.655 nan 8.210 nan 0.000 0.457 71 Y N 5.052 125.405 120.300 0.089 0.000 2.713 71 Y HA 0.313 4.863 4.550 -0.000 0.000 0.269 71 Y C 0.010 175.973 175.900 0.105 0.000 1.106 71 Y CA -0.380 57.781 58.100 0.101 0.000 1.174 71 Y CB 0.761 39.304 38.460 0.139 0.000 1.186 71 Y HN 0.211 nan 8.280 nan 0.000 0.555 72 V N 3.887 123.915 119.914 0.189 0.000 2.509 72 V HA 0.284 4.404 4.120 -0.000 0.000 0.284 72 V C -1.953 174.253 176.094 0.187 0.000 1.047 72 V CA -2.182 60.235 62.300 0.194 0.000 0.952 72 V CB 1.188 33.119 31.823 0.179 0.000 0.988 72 V HN 0.102 nan 8.190 nan 0.000 0.469 73 P HA 0.054 nan 4.420 nan 0.000 0.266 73 P C 0.721 178.059 177.300 0.063 0.000 1.195 73 P CA 0.225 63.420 63.100 0.157 0.000 0.768 73 P CB 0.876 32.694 31.700 0.197 0.000 0.838 74 A N 5.783 128.594 122.820 -0.016 0.000 1.923 74 A HA -0.216 4.104 4.320 -0.000 0.000 0.222 74 A C -0.357 177.117 177.584 -0.182 0.000 1.258 74 A CA 2.455 54.447 52.037 -0.076 0.000 0.670 74 A CB -2.760 16.195 19.000 -0.075 0.000 0.834 74 A HN 0.478 nan 8.150 nan 0.000 0.470 75 P HA -0.148 nan 4.420 nan 0.000 0.218 75 P C 0.501 177.391 177.300 -0.684 0.000 1.146 75 P CA 1.272 63.981 63.100 -0.652 0.000 0.820 75 P CB -0.153 30.918 31.700 -1.049 0.000 0.778 76 F N -4.040 115.916 119.950 0.010 0.000 2.661 76 F HA 0.200 4.727 4.527 0.000 0.000 0.306 76 F C 1.820 177.625 175.800 0.007 0.000 1.094 76 F CA -0.372 57.634 58.000 0.010 0.000 1.254 76 F CB -1.274 37.737 39.000 0.017 0.000 1.040 76 F HN -0.096 nan 8.300 nan 0.000 0.562 77 C N 0.417 119.775 119.300 0.096 0.000 2.446 77 C HA -0.147 4.313 4.460 -0.000 0.000 0.277 77 C C 2.919 177.933 174.990 0.039 0.000 1.275 77 C CA 0.988 60.043 59.018 0.062 0.000 1.727 77 C CB -0.598 27.153 27.740 0.018 0.000 2.010 77 C HN 0.521 nan 8.230 nan 0.000 0.486 78 K N 0.862 121.274 120.400 0.021 0.000 2.113 78 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 78 K C 1.577 178.194 176.600 0.028 0.000 1.047 78 K CA 2.267 58.561 56.287 0.012 0.000 0.928 78 K CB -0.318 32.183 32.500 0.000 0.000 0.716 78 K HN 0.467 nan 8.250 nan 0.000 0.446 79 D N -0.111 120.325 120.400 0.059 0.000 2.103 79 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 79 D C 1.882 178.214 176.300 0.053 0.000 0.978 79 D CA 1.842 55.882 54.000 0.065 0.000 0.829 79 D CB -0.021 40.844 40.800 0.109 0.000 0.981 79 D HN 0.293 nan 8.370 nan 0.000 0.464 80 S N -0.516 115.225 115.700 0.068 0.000 2.428 80 S HA -0.047 4.423 4.470 -0.000 0.000 0.230 80 S C 2.264 176.878 174.600 0.022 0.000 1.014 80 S CA 0.393 58.621 58.200 0.048 0.000 0.957 80 S CB -0.525 62.715 63.200 0.066 0.000 0.784 80 S HN 0.345 nan 8.310 nan 0.000 0.499 81 I N 1.317 121.896 120.570 0.016 0.000 2.233 81 I HA -0.068 4.102 4.170 -0.000 0.000 0.243 81 I C 2.281 178.394 176.117 -0.007 0.000 1.093 81 I CA 1.039 62.336 61.300 -0.004 0.000 1.380 81 I CB -0.352 37.640 38.000 -0.013 0.000 1.067 81 I HN 0.260 nan 8.210 nan 0.000 0.413 82 L N 0.373 121.596 121.223 -0.001 0.000 2.201 82 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 82 L C 2.525 179.393 176.870 -0.004 0.000 1.105 82 L CA 1.129 55.966 54.840 -0.004 0.000 0.775 82 L CB -0.489 41.570 42.059 0.001 0.000 0.913 82 L HN 0.338 nan 8.230 nan 0.000 0.440 83 E N 0.429 120.630 120.200 0.001 0.000 2.107 83 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 83 E C 2.238 178.830 176.600 -0.013 0.000 0.982 83 E CA 0.999 57.397 56.400 -0.002 0.000 0.809 83 E CB 0.119 29.823 29.700 0.005 0.000 0.756 83 E HN 0.454 nan 8.360 nan 0.000 0.459 84 A N 1.282 124.093 122.820 -0.015 0.000 1.898 84 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 84 A C 2.139 179.706 177.584 -0.030 0.000 1.181 84 A CA 1.011 53.032 52.037 -0.026 0.000 0.620 84 A CB -0.587 18.398 19.000 -0.027 0.000 0.819 84 A HN 0.282 nan 8.150 nan 0.000 0.442 85 I N -0.245 120.310 120.570 -0.026 0.000 2.208 85 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 85 I C 2.275 178.377 176.117 -0.026 0.000 1.097 85 I CA 2.074 63.358 61.300 -0.027 0.000 1.363 85 I CB -0.417 37.569 38.000 -0.024 0.000 1.051 85 I HN 0.418 nan 8.210 nan 0.000 0.413 86 D N 0.871 121.258 120.400 -0.022 0.000 2.144 86 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 86 D C 2.108 178.393 176.300 -0.026 0.000 0.978 86 D CA 1.230 55.218 54.000 -0.021 0.000 0.833 86 D CB 0.104 40.895 40.800 -0.015 0.000 0.961 86 D HN 0.282 nan 8.370 nan 0.000 0.470 87 A N -0.870 121.931 122.820 -0.031 0.000 2.121 87 A HA 0.319 4.639 4.320 -0.000 0.000 0.218 87 A C 1.968 179.525 177.584 -0.046 0.000 1.154 87 A CA 1.477 53.489 52.037 -0.042 0.000 0.679 87 A CB -0.458 18.510 19.000 -0.053 0.000 0.795 87 A HN 0.521 nan 8.150 nan 0.000 0.458 88 G N -1.832 106.943 108.800 -0.041 0.000 2.192 88 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.193 88 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.193 88 G C 0.090 174.965 174.900 -0.043 0.000 0.999 88 G CA -0.093 44.983 45.100 -0.040 0.000 0.659 88 G HN 0.254 nan 8.290 nan 0.000 0.503 89 I N 0.806 121.348 120.570 -0.047 0.000 2.880 89 I HA 0.080 4.250 4.170 -0.000 0.000 0.296 89 I C 1.460 177.552 176.117 -0.042 0.000 1.220 89 I CA 1.138 62.409 61.300 -0.048 0.000 1.435 89 I CB 1.021 38.992 38.000 -0.048 0.000 1.339 89 I HN 0.246 nan 8.210 nan 0.000 0.583 90 K N 4.207 124.582 120.400 -0.042 0.000 2.370 90 K HA 0.203 4.523 4.320 -0.000 0.000 0.194 90 K C -0.301 176.273 176.600 -0.043 0.000 1.070 90 K CA 0.085 56.348 56.287 -0.040 0.000 0.998 90 K CB 0.352 32.830 32.500 -0.036 0.000 0.911 90 K HN 0.326 nan 8.250 nan 0.000 0.533 91 L N 1.366 122.563 121.223 -0.044 0.000 2.381 91 L HA 0.512 4.852 4.340 -0.000 0.000 0.274 91 L C -1.638 175.201 176.870 -0.050 0.000 0.988 91 L CA -0.667 54.144 54.840 -0.048 0.000 0.824 91 L CB 1.346 43.378 42.059 -0.044 0.000 1.263 91 L HN -0.020 nan 8.230 nan 0.000 0.410 92 I N 6.037 126.573 120.570 -0.056 0.000 2.436 92 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 92 I C -0.882 175.192 176.117 -0.073 0.000 1.010 92 I CA -0.656 60.608 61.300 -0.060 0.000 1.098 92 I CB 1.995 39.962 38.000 -0.056 0.000 1.266 92 I HN 0.385 nan 8.210 nan 0.000 0.434 93 I N 5.089 125.609 120.570 -0.084 0.000 2.390 93 I HA 0.247 4.417 4.170 -0.000 0.000 0.283 93 I C -0.159 175.872 176.117 -0.143 0.000 1.016 93 I CA -0.273 60.964 61.300 -0.105 0.000 1.151 93 I CB 1.296 39.235 38.000 -0.102 0.000 1.293 93 I HN 0.482 nan 8.210 nan 0.000 0.458 94 T N 6.700 121.174 114.554 -0.133 0.000 2.781 94 T HA 0.359 4.709 4.350 -0.000 0.000 0.305 94 T C 1.661 176.262 174.700 -0.165 0.000 1.001 94 T CA -0.348 61.664 62.100 -0.147 0.000 0.950 94 T CB 1.423 70.233 68.868 -0.097 0.000 0.955 94 T HN 0.246 nan 8.240 nan 0.000 0.471 95 I N 1.685 122.102 120.570 -0.254 0.000 2.500 95 I HA -0.028 4.142 4.170 -0.000 0.000 0.252 95 I C 1.528 177.581 176.117 -0.106 0.000 1.142 95 I CA 0.596 61.766 61.300 -0.217 0.000 1.451 95 I CB -1.309 36.461 38.000 -0.384 0.000 1.093 95 I HN 0.487 nan 8.210 nan 0.000 0.430 96 T N 3.361 117.863 114.554 -0.086 0.000 2.903 96 T HA -0.084 4.266 4.350 -0.000 0.000 0.299 96 T C 0.531 175.217 174.700 -0.024 0.000 1.041 96 T CA 0.470 62.557 62.100 -0.020 0.000 1.138 96 T CB 0.768 69.633 68.868 -0.006 0.000 1.040 96 T HN 0.180 nan 8.240 nan 0.000 0.524 97 E N 0.922 121.118 120.200 -0.006 0.000 2.212 97 E HA 0.491 4.841 4.350 -0.000 0.000 0.268 97 E C 0.674 177.265 176.600 -0.014 0.000 0.902 97 E CA -0.101 56.291 56.400 -0.014 0.000 0.779 97 E CB 1.406 31.103 29.700 -0.006 0.000 1.172 97 E HN 0.857 nan 8.360 nan 0.000 0.409 98 G N 3.995 112.780 108.800 -0.024 0.000 2.168 98 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.197 98 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.197 98 G C 0.318 175.194 174.900 -0.040 0.000 0.997 98 G CA -0.001 45.082 45.100 -0.029 0.000 0.658 98 G HN 0.481 nan 8.290 nan 0.000 0.513 99 I N 2.085 122.630 120.570 -0.041 0.000 2.556 99 I HA 0.209 4.379 4.170 -0.000 0.000 0.284 99 I C -1.484 174.605 176.117 -0.046 0.000 1.114 99 I CA -1.649 59.623 61.300 -0.047 0.000 1.418 99 I CB 0.702 38.676 38.000 -0.043 0.000 1.394 99 I HN -0.092 nan 8.210 nan 0.000 0.552 100 P HA 0.035 nan 4.420 nan 0.000 0.265 100 P C 0.644 177.921 177.300 -0.038 0.000 1.193 100 P CA 0.052 63.126 63.100 -0.043 0.000 0.765 100 P CB 0.565 32.237 31.700 -0.047 0.000 0.823 101 T N 2.319 116.852 114.554 -0.035 0.000 2.684 101 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 101 T C 1.695 176.376 174.700 -0.031 0.000 1.036 101 T CA 1.306 63.386 62.100 -0.033 0.000 1.148 101 T CB -0.630 68.220 68.868 -0.030 0.000 0.863 101 T HN 0.331 nan 8.240 nan 0.000 0.436 102 L N 0.802 122.008 121.223 -0.029 0.000 2.261 102 L HA -0.131 4.209 4.340 -0.000 0.000 0.216 102 L C 2.356 179.210 176.870 -0.026 0.000 1.114 102 L CA 0.966 55.790 54.840 -0.026 0.000 0.777 102 L CB -0.546 41.499 42.059 -0.023 0.000 0.910 102 L HN 0.190 nan 8.230 nan 0.000 0.440 103 D N -0.513 119.869 120.400 -0.030 0.000 2.103 103 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 103 D C 2.280 178.562 176.300 -0.029 0.000 0.978 103 D CA 1.018 55.001 54.000 -0.029 0.000 0.829 103 D CB 0.034 40.814 40.800 -0.033 0.000 0.981 103 D HN 0.114 nan 8.370 nan 0.000 0.464 104 M N 0.401 119.980 119.600 -0.034 0.000 2.229 104 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 104 M C 2.292 178.571 176.300 -0.035 0.000 1.063 104 M CA 0.605 55.883 55.300 -0.037 0.000 1.114 104 M CB -0.855 31.719 32.600 -0.043 0.000 1.387 104 M HN 0.085 nan 8.290 nan 0.000 0.420 105 L N -0.333 120.871 121.223 -0.032 0.000 2.012 105 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 105 L C 2.206 179.060 176.870 -0.027 0.000 1.073 105 L CA 1.585 56.407 54.840 -0.029 0.000 0.748 105 L CB -0.402 41.642 42.059 -0.026 0.000 0.891 105 L HN 0.255 nan 8.230 nan 0.000 0.431 106 T N -1.151 113.389 114.554 -0.024 0.000 2.737 106 T HA -0.154 4.196 4.350 -0.000 0.000 0.265 106 T C 1.880 176.566 174.700 -0.023 0.000 1.038 106 T CA 1.406 63.493 62.100 -0.021 0.000 1.144 106 T CB -0.193 68.664 68.868 -0.018 0.000 0.866 106 T HN 0.150 nan 8.240 nan 0.000 0.434 107 V N 1.804 121.703 119.914 -0.025 0.000 2.324 107 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 107 V C 2.523 178.597 176.094 -0.032 0.000 1.060 107 V CA 1.812 64.096 62.300 -0.027 0.000 1.042 107 V CB -0.521 31.284 31.823 -0.029 0.000 0.650 107 V HN 0.349 nan 8.190 nan 0.000 0.450 108 K N 0.309 120.687 120.400 -0.036 0.000 2.057 108 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 108 K C 1.861 178.439 176.600 -0.036 0.000 1.049 108 K CA 1.869 58.131 56.287 -0.040 0.000 0.931 108 K CB -0.785 31.689 32.500 -0.043 0.000 0.714 108 K HN 0.275 nan 8.250 nan 0.000 0.440 109 V N 1.014 120.910 119.914 -0.030 0.000 2.295 109 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 109 V C 2.377 178.456 176.094 -0.026 0.000 1.049 109 V CA 2.196 64.480 62.300 -0.027 0.000 1.024 109 V CB -0.565 31.245 31.823 -0.022 0.000 0.648 109 V HN 0.380 nan 8.190 nan 0.000 0.447 110 K N 0.294 120.679 120.400 -0.025 0.000 2.057 110 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 110 K C 1.925 178.509 176.600 -0.027 0.000 1.049 110 K CA 1.641 57.914 56.287 -0.023 0.000 0.931 110 K CB -0.637 31.851 32.500 -0.021 0.000 0.714 110 K HN 0.392 nan 8.250 nan 0.000 0.440 111 L N 0.611 121.815 121.223 -0.032 0.000 1.989 111 L HA -0.271 4.069 4.340 -0.000 0.000 0.211 111 L C 1.994 178.842 176.870 -0.037 0.000 1.071 111 L CA 1.758 56.576 54.840 -0.037 0.000 0.749 111 L CB -0.599 41.434 42.059 -0.044 0.000 0.890 111 L HN 0.297 nan 8.230 nan 0.000 0.431 112 D N -0.423 119.955 120.400 -0.037 0.000 2.078 112 D HA -0.240 4.400 4.640 -0.000 0.000 0.193 112 D C 1.990 178.272 176.300 -0.030 0.000 0.990 112 D CA 1.360 55.339 54.000 -0.036 0.000 0.827 112 D CB -0.287 40.492 40.800 -0.036 0.000 0.975 112 D HN 0.369 nan 8.370 nan 0.000 0.451 113 E N 0.643 120.827 120.200 -0.027 0.000 2.130 113 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 113 E C 1.604 178.191 176.600 -0.023 0.000 0.998 113 E CA 1.338 57.724 56.400 -0.023 0.000 0.806 113 E CB -0.016 29.672 29.700 -0.020 0.000 0.738 113 E HN 0.177 nan 8.360 nan 0.000 0.459 114 A N -0.058 122.747 122.820 -0.025 0.000 2.218 114 A HA 0.269 4.589 4.320 -0.000 0.000 0.209 114 A C 1.574 179.142 177.584 -0.027 0.000 1.168 114 A CA 0.890 52.913 52.037 -0.025 0.000 0.804 114 A CB -0.180 18.805 19.000 -0.025 0.000 0.834 114 A HN 0.461 nan 8.150 nan 0.000 0.482 115 G N -0.797 107.985 108.800 -0.030 0.000 2.246 115 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.273 115 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.273 115 G C -0.042 174.837 174.900 -0.036 0.000 1.055 115 G CA 0.320 45.400 45.100 -0.032 0.000 0.851 115 G HN 0.833 nan 8.290 nan 0.000 0.500 116 V N -0.409 119.482 119.914 -0.038 0.000 2.581 116 V HA 0.733 4.853 4.120 -0.000 0.000 0.303 116 V C 0.548 176.613 176.094 -0.048 0.000 1.041 116 V CA -0.959 61.316 62.300 -0.041 0.000 0.907 116 V CB 1.905 33.704 31.823 -0.039 0.000 0.994 116 V HN 0.549 nan 8.190 nan 0.000 0.442 117 R N 3.913 124.382 120.500 -0.052 0.000 2.338 117 R HA 0.725 5.065 4.340 -0.000 0.000 0.317 117 R C -0.833 175.428 176.300 -0.065 0.000 0.968 117 R CA -0.287 55.776 56.100 -0.062 0.000 0.849 117 R CB 1.169 31.430 30.300 -0.065 0.000 1.128 117 R HN 0.807 nan 8.270 nan 0.000 0.448 118 M N 5.936 125.493 119.600 -0.071 0.000 2.327 118 M HA 0.442 4.922 4.480 -0.000 0.000 0.298 118 M C -1.523 174.725 176.300 -0.087 0.000 1.065 118 M CA -0.939 54.316 55.300 -0.074 0.000 0.916 118 M CB 1.470 34.029 32.600 -0.068 0.000 1.630 118 M HN 0.529 nan 8.290 nan 0.000 0.442 119 I N 4.263 124.779 120.570 -0.089 0.000 2.339 119 I HA 0.774 4.944 4.170 -0.000 0.000 0.290 119 I C 0.688 176.745 176.117 -0.098 0.000 0.994 119 I CA 0.204 61.446 61.300 -0.098 0.000 1.191 119 I CB 0.313 38.259 38.000 -0.090 0.000 1.343 119 I HN 0.969 nan 8.210 nan 0.000 0.458 120 G N 8.859 117.596 108.800 -0.105 0.000 2.342 120 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.220 120 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.220 120 G C -3.189 171.655 174.900 -0.094 0.000 1.243 120 G CA -0.781 44.259 45.100 -0.100 0.000 1.083 120 G HN 0.410 nan 8.290 nan 0.000 0.500 121 P HA 0.290 nan 4.420 nan 0.000 0.297 121 P C 0.263 177.517 177.300 -0.077 0.000 1.303 121 P CA 0.479 63.532 63.100 -0.079 0.000 0.753 121 P CB 0.383 32.044 31.700 -0.065 0.000 1.281 122 N N -2.263 116.397 118.700 -0.068 0.000 2.727 122 N HA -0.143 4.597 4.740 -0.000 0.000 0.251 122 N C -1.045 174.427 175.510 -0.064 0.000 1.040 122 N CA 1.114 54.130 53.050 -0.057 0.000 0.712 122 N CB -1.777 36.679 38.487 -0.052 0.000 0.912 122 N HN 0.678 nan 8.380 nan 0.000 0.545 123 T N -1.046 113.466 114.554 -0.070 0.000 2.906 123 T HA 0.644 4.994 4.350 -0.000 0.000 0.295 123 T C -2.011 172.657 174.700 -0.053 0.000 1.075 123 T CA -1.278 60.782 62.100 -0.066 0.000 1.005 123 T CB 1.775 70.598 68.868 -0.076 0.000 1.136 123 T HN 0.002 nan 8.240 nan 0.000 0.498 124 P HA 0.295 nan 4.420 nan 0.000 0.231 124 P C 0.848 178.150 177.300 0.002 0.000 1.168 124 P CA 0.851 63.956 63.100 0.009 0.000 0.779 124 P CB 0.014 31.744 31.700 0.051 0.000 0.844 125 G N -1.347 107.440 108.800 -0.021 0.000 2.280 125 G HA2 0.069 4.029 3.960 -0.000 0.000 0.277 125 G HA3 0.069 4.029 3.960 -0.000 0.000 0.277 125 G C -1.779 173.110 174.900 -0.018 0.000 1.288 125 G CA -0.436 44.644 45.100 -0.034 0.000 1.075 125 G HN 0.046 nan 8.290 nan 0.000 0.480 126 V N 0.595 120.494 119.914 -0.026 0.000 2.888 126 V HA 0.832 4.952 4.120 -0.000 0.000 0.309 126 V C -0.371 175.701 176.094 -0.037 0.000 1.114 126 V CA -0.427 61.865 62.300 -0.013 0.000 0.940 126 V CB 1.858 33.669 31.823 -0.021 0.000 1.021 126 V HN 1.158 nan 8.190 nan 0.000 0.426 127 I N 2.247 122.802 120.570 -0.024 0.000 2.722 127 I HA 0.515 4.685 4.170 -0.000 0.000 0.292 127 I C -0.870 175.246 176.117 -0.001 0.000 1.267 127 I CA 0.040 61.288 61.300 -0.086 0.000 1.036 127 I CB 2.572 40.402 38.000 -0.284 0.000 1.281 127 I HN 0.653 nan 8.210 nan 0.000 0.423 128 T N 7.916 122.486 114.554 0.027 0.000 3.053 128 T HA 0.369 4.719 4.350 -0.000 0.000 0.363 128 T C -2.581 172.192 174.700 0.122 0.000 1.239 128 T CA -1.077 61.076 62.100 0.087 0.000 1.071 128 T CB 0.687 69.609 68.868 0.089 0.000 1.089 128 T HN 0.339 nan 8.240 nan 0.000 0.527 129 P HA 0.039 nan 4.420 nan 0.000 0.259 129 P C 1.190 178.608 177.300 0.197 0.000 1.155 129 P CA 1.411 64.638 63.100 0.211 0.000 0.759 129 P CB 0.176 32.006 31.700 0.216 0.000 0.753 130 G N 2.899 111.831 108.800 0.220 0.000 2.284 130 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.247 130 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.247 130 G C 0.908 175.836 174.900 0.047 0.000 1.012 130 G CA 0.417 45.550 45.100 0.055 0.000 0.618 130 G HN 0.554 nan 8.290 nan 0.000 0.521 131 E N -1.589 118.691 120.200 0.133 0.000 2.288 131 E HA 0.390 4.740 4.350 -0.000 0.000 0.200 131 E C 0.505 177.194 176.600 0.148 0.000 0.880 131 E CA 0.695 57.157 56.400 0.103 0.000 0.971 131 E CB 1.106 30.855 29.700 0.081 0.000 0.954 131 E HN 0.484 nan 8.360 nan 0.000 0.489 132 C N 1.181 120.598 119.300 0.195 0.000 2.985 132 C HA 0.475 4.935 4.460 -0.000 0.000 0.332 132 C C -1.813 173.221 174.990 0.073 0.000 1.164 132 C CA -0.681 58.432 59.018 0.158 0.000 1.347 132 C CB 1.155 28.943 27.740 0.080 0.000 1.764 132 C HN 0.215 nan 8.230 nan 0.000 0.489 133 K N 5.429 125.834 120.400 0.009 0.000 2.507 133 K HA 0.772 5.092 4.320 -0.000 0.000 0.252 133 K C -1.669 174.885 176.600 -0.078 0.000 0.943 133 K CA -0.469 55.696 56.287 -0.204 0.000 0.808 133 K CB 1.019 33.136 32.500 -0.639 0.000 1.142 133 K HN 0.761 nan 8.250 nan 0.000 0.426 134 I N 4.252 124.785 120.570 -0.063 0.000 2.476 134 I HA 0.519 4.689 4.170 -0.000 0.000 0.281 134 I C 0.107 176.220 176.117 -0.007 0.000 1.040 134 I CA -0.453 60.846 61.300 -0.002 0.000 1.094 134 I CB 1.715 39.711 38.000 -0.007 0.000 1.219 134 I HN 0.989 nan 8.210 nan 0.000 0.450 135 G N 5.497 114.328 108.800 0.052 0.000 2.302 135 G HA2 0.048 4.008 3.960 -0.000 0.000 0.264 135 G HA3 0.048 4.008 3.960 -0.000 0.000 0.264 135 G C -0.295 174.619 174.900 0.023 0.000 1.335 135 G CA -0.315 44.803 45.100 0.030 0.000 0.982 135 G HN 0.667 nan 8.290 nan 0.000 0.473 136 I N -1.158 119.383 120.570 -0.049 0.000 4.009 136 I HA 0.385 4.554 4.170 -0.000 0.000 0.331 136 I C 0.544 176.730 176.117 0.115 0.000 1.462 136 I CA -0.288 60.948 61.300 -0.108 0.000 1.117 136 I CB 0.696 38.536 38.000 -0.267 0.000 1.091 136 I HN 0.468 nan 8.210 nan 0.000 0.410 137 Q N 3.413 123.270 119.800 0.095 0.000 2.299 137 Q HA 0.414 4.754 4.340 -0.000 0.000 0.246 137 Q C -2.579 173.371 176.000 -0.084 0.000 0.935 137 Q CA -2.230 53.620 55.803 0.078 0.000 0.887 137 Q CB 0.414 29.261 28.738 0.182 0.000 1.223 137 Q HN 0.153 nan 8.270 nan 0.000 0.439 138 P HA 0.059 nan 4.420 nan 0.000 0.275 138 P C 0.560 177.735 177.300 -0.209 0.000 1.276 138 P CA 0.130 63.089 63.100 -0.236 0.000 0.782 138 P CB 0.543 31.997 31.700 -0.409 0.000 0.851 139 G N 3.730 112.450 108.800 -0.134 0.000 2.422 139 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 139 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 139 G C 1.170 176.185 174.900 0.192 0.000 1.146 139 G CA 0.831 45.898 45.100 -0.054 0.000 0.769 139 G HN 0.700 nan 8.290 nan 0.000 0.547 140 H N 0.463 119.646 119.070 0.189 0.000 2.568 140 H HA 0.083 4.639 4.556 -0.000 0.000 0.281 140 H C 1.925 177.325 175.328 0.120 0.000 1.028 140 H CA 1.033 57.170 56.048 0.149 0.000 1.199 140 H CB -0.511 29.304 29.762 0.088 0.000 1.352 140 H HN 0.536 nan 8.280 nan 0.000 0.605 141 I N -3.112 117.397 120.570 -0.102 0.000 3.956 141 I HA 0.299 4.469 4.170 -0.000 0.000 0.333 141 I C -0.266 175.798 176.117 -0.087 0.000 1.302 141 I CA -0.573 60.672 61.300 -0.092 0.000 1.122 141 I CB -0.033 37.796 38.000 -0.285 0.000 1.013 141 I HN 0.025 nan 8.210 nan 0.000 0.405 142 H N 2.239 121.312 119.070 0.005 0.000 2.495 142 H HA 0.648 5.204 4.556 0.000 0.000 0.350 142 H C -0.534 174.846 175.328 0.086 0.000 1.202 142 H CA -0.602 55.477 56.048 0.052 0.000 1.322 142 H CB 1.051 30.848 29.762 0.058 0.000 1.544 142 H HN 0.058 nan 8.280 nan 0.000 0.565 143 K N 1.571 122.093 120.400 0.203 0.000 2.565 143 K HA 0.309 4.629 4.320 -0.000 0.000 0.251 143 K C -3.196 173.487 176.600 0.139 0.000 0.956 143 K CA -2.037 54.337 56.287 0.145 0.000 0.809 143 K CB 1.671 34.230 32.500 0.098 0.000 1.267 143 K HN 0.300 nan 8.250 nan 0.000 0.438 144 P HA 0.048 nan 4.420 nan 0.000 0.260 144 P C -0.474 176.886 177.300 0.099 0.000 1.172 144 P CA 0.376 63.540 63.100 0.107 0.000 0.760 144 P CB 0.898 32.648 31.700 0.083 0.000 0.773 145 G N 2.684 111.544 108.800 0.099 0.000 2.664 145 G HA2 0.343 4.303 3.960 -0.000 0.000 0.303 145 G HA3 0.343 4.303 3.960 -0.000 0.000 0.303 145 G C -0.363 174.582 174.900 0.075 0.000 1.243 145 G CA -0.667 44.492 45.100 0.098 0.000 0.826 145 G HN 0.397 nan 8.290 nan 0.000 0.498 146 K N -0.997 119.445 120.400 0.070 0.000 2.373 146 K HA 0.480 4.800 4.320 -0.000 0.000 0.200 146 K C -0.020 176.550 176.600 -0.050 0.000 1.054 146 K CA 0.004 56.300 56.287 0.015 0.000 1.065 146 K CB 1.055 33.561 32.500 0.011 0.000 0.886 146 K HN 0.167 nan 8.250 nan 0.000 0.546 147 V N 2.045 121.935 119.914 -0.039 0.000 2.465 147 V HA 0.438 4.558 4.120 -0.000 0.000 0.279 147 V C 0.425 176.409 176.094 -0.184 0.000 1.045 147 V CA -0.773 61.455 62.300 -0.121 0.000 0.938 147 V CB 1.331 33.114 31.823 -0.066 0.000 0.986 147 V HN 0.346 nan 8.190 nan 0.000 0.467 148 G N 4.680 113.220 108.800 -0.433 0.000 2.356 148 G HA2 0.725 4.685 3.960 -0.000 0.000 0.322 148 G HA3 0.725 4.685 3.960 -0.000 0.000 0.322 148 G C -0.845 173.765 174.900 -0.483 0.000 1.125 148 G CA -0.515 44.113 45.100 -0.786 0.000 0.885 148 G HN 0.614 nan 8.290 nan 0.000 0.467 149 I N 1.369 121.903 120.570 -0.060 0.000 2.509 149 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 149 I C -0.674 175.630 176.117 0.311 0.000 1.020 149 I CA -1.079 60.290 61.300 0.115 0.000 1.088 149 I CB 2.456 40.522 38.000 0.110 0.000 1.267 149 I HN 0.093 nan 8.210 nan 0.000 0.430 150 V N 3.912 124.011 119.914 0.309 0.000 2.483 150 V HA 0.576 4.696 4.120 -0.000 0.000 0.297 150 V C -0.324 175.956 176.094 0.309 0.000 1.027 150 V CA -0.431 62.068 62.300 0.331 0.000 0.855 150 V CB 1.503 33.593 31.823 0.445 0.000 0.995 150 V HN 0.804 nan 8.190 nan 0.000 0.424 151 S N 3.557 119.374 115.700 0.194 0.000 2.564 151 S HA 0.573 5.043 4.470 -0.000 0.000 0.274 151 S C 0.294 174.912 174.600 0.030 0.000 1.124 151 S CA -0.738 57.560 58.200 0.164 0.000 0.869 151 S CB 2.340 65.602 63.200 0.104 0.000 1.105 151 S HN 0.708 nan 8.310 nan 0.000 0.472 152 R N 0.931 121.456 120.500 0.041 0.000 2.300 152 R HA 0.220 4.560 4.340 -0.000 0.000 0.199 152 R C 0.313 176.589 176.300 -0.040 0.000 0.920 152 R CA 0.364 56.431 56.100 -0.056 0.000 1.046 152 R CB 0.302 30.589 30.300 -0.022 0.000 0.984 152 R HN 0.717 nan 8.270 nan 0.000 0.493 153 S N -2.244 113.443 115.700 -0.021 0.000 2.751 153 S HA 0.644 5.114 4.470 -0.000 0.000 0.310 153 S C 0.662 175.200 174.600 -0.103 0.000 1.128 153 S CA -0.723 57.447 58.200 -0.050 0.000 0.931 153 S CB 1.812 64.995 63.200 -0.029 0.000 1.177 153 S HN 0.079 nan 8.310 nan 0.000 0.530 154 G N 0.605 109.312 108.800 -0.156 0.000 2.600 154 G HA2 0.149 4.109 3.960 -0.000 0.000 0.225 154 G HA3 0.149 4.109 3.960 -0.000 0.000 0.225 154 G C 1.381 175.905 174.900 -0.627 0.000 1.623 154 G CA 0.599 45.522 45.100 -0.295 0.000 0.903 154 G HN 0.924 nan 8.290 nan 0.000 0.574 155 T N 0.165 114.397 114.554 -0.535 0.000 2.778 155 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 155 T C 2.338 176.837 174.700 -0.336 0.000 1.050 155 T CA 1.234 62.987 62.100 -0.578 0.000 1.137 155 T CB -0.309 68.492 68.868 -0.111 0.000 0.860 155 T HN 0.100 nan 8.240 nan 0.000 0.468 156 L N 0.928 122.037 121.223 -0.191 0.000 2.127 156 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 156 L C 2.520 179.349 176.870 -0.068 0.000 1.089 156 L CA 1.788 56.588 54.840 -0.067 0.000 0.757 156 L CB -0.971 41.092 42.059 0.007 0.000 0.899 156 L HN 0.366 nan 8.230 nan 0.000 0.434 157 T N -0.848 113.615 114.554 -0.152 0.000 2.788 157 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 157 T C 1.635 176.369 174.700 0.057 0.000 1.044 157 T CA 1.179 63.247 62.100 -0.053 0.000 1.139 157 T CB -0.311 68.518 68.868 -0.064 0.000 0.867 157 T HN 0.313 nan 8.240 nan 0.000 0.454 158 Y N 2.064 122.365 120.300 0.000 0.000 2.256 158 Y HA -0.062 4.488 4.550 0.000 0.000 0.288 158 Y C 2.477 178.346 175.900 -0.052 0.000 1.155 158 Y CA -0.113 57.961 58.100 -0.043 0.000 1.203 158 Y CB -0.818 37.628 38.460 -0.023 0.000 0.980 158 Y HN 0.252 nan 8.280 nan 0.000 0.530 159 E N -0.038 120.228 120.200 0.111 0.000 2.051 159 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 159 E C 2.493 179.102 176.600 0.014 0.000 0.991 159 E CA 1.228 57.653 56.400 0.042 0.000 0.799 159 E CB -0.516 29.181 29.700 -0.005 0.000 0.748 159 E HN 0.408 nan 8.360 nan 0.000 0.449 160 A N 1.096 123.922 122.820 0.010 0.000 1.933 160 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 160 A C 2.628 180.217 177.584 0.008 0.000 1.175 160 A CA 1.378 53.416 52.037 0.002 0.000 0.628 160 A CB -0.652 18.359 19.000 0.018 0.000 0.814 160 A HN 0.126 nan 8.150 nan 0.000 0.444 161 V N 0.337 120.254 119.914 0.005 0.000 2.295 161 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 161 V C 2.554 178.608 176.094 -0.066 0.000 1.049 161 V CA 2.408 64.670 62.300 -0.064 0.000 1.024 161 V CB -0.642 31.048 31.823 -0.221 0.000 0.648 161 V HN 0.727 nan 8.190 nan 0.000 0.447 162 K N -0.224 120.151 120.400 -0.042 0.000 2.032 162 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 162 K C 2.253 178.868 176.600 0.026 0.000 1.048 162 K CA 1.964 58.243 56.287 -0.014 0.000 0.927 162 K CB -0.180 32.326 32.500 0.010 0.000 0.712 162 K HN 0.516 nan 8.250 nan 0.000 0.441 163 Q N -0.164 119.655 119.800 0.032 0.000 2.030 163 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 163 Q C 2.155 178.197 176.000 0.071 0.000 0.986 163 Q CA 2.595 58.434 55.803 0.059 0.000 0.843 163 Q CB -0.321 28.404 28.738 -0.021 0.000 0.904 163 Q HN 0.606 nan 8.270 nan 0.000 0.420 164 T N -2.301 112.285 114.554 0.054 0.000 2.881 164 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 164 T C 1.880 176.638 174.700 0.098 0.000 1.068 164 T CA 1.623 63.805 62.100 0.137 0.000 1.131 164 T CB -0.424 68.533 68.868 0.148 0.000 0.871 164 T HN 0.112 nan 8.240 nan 0.000 0.479 165 T N 1.641 116.228 114.554 0.055 0.000 2.851 165 T HA -0.037 4.313 4.350 -0.000 0.000 0.262 165 T C 1.699 176.409 174.700 0.016 0.000 1.043 165 T CA 1.141 63.263 62.100 0.036 0.000 1.140 165 T CB -0.438 68.442 68.868 0.018 0.000 0.872 165 T HN 0.401 nan 8.240 nan 0.000 0.446 166 D N 0.471 120.895 120.400 0.040 0.000 2.117 166 D HA -0.053 4.587 4.640 -0.000 0.000 0.197 166 D C 1.404 177.670 176.300 -0.057 0.000 0.987 166 D CA 1.086 55.097 54.000 0.017 0.000 0.829 166 D CB -0.319 40.520 40.800 0.064 0.000 0.961 166 D HN 0.401 nan 8.370 nan 0.000 0.460 167 Y N 0.254 120.375 120.300 -0.297 0.000 2.632 167 Y HA 0.141 4.691 4.550 -0.000 0.000 0.301 167 Y C 1.994 177.458 175.900 -0.727 0.000 1.172 167 Y CA 0.670 58.423 58.100 -0.578 0.000 1.328 167 Y CB -0.162 37.748 38.460 -0.916 0.000 1.016 167 Y HN 0.099 nan 8.280 nan 0.000 0.529 168 G N -1.229 107.409 108.800 -0.270 0.000 2.212 168 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.266 168 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.266 168 G C 0.973 175.843 174.900 -0.049 0.000 0.978 168 G CA 0.580 45.584 45.100 -0.161 0.000 0.632 168 G HN 0.338 nan 8.290 nan 0.000 0.537 169 F N 1.414 121.417 119.950 0.089 0.000 2.171 169 F HA 0.313 4.840 4.527 -0.000 0.000 0.300 169 F C 2.294 178.118 175.800 0.039 0.000 1.090 169 F CA 1.680 59.712 58.000 0.053 0.000 1.293 169 F CB -1.100 37.920 39.000 0.034 0.000 1.013 169 F HN 1.247 nan 8.300 nan 0.000 0.486 170 G N -0.112 108.815 108.800 0.211 0.000 2.855 170 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.352 170 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.352 170 G C -0.944 174.037 174.900 0.135 0.000 1.415 170 G CA -0.711 44.476 45.100 0.145 0.000 0.871 170 G HN 0.380 nan 8.290 nan 0.000 0.543 171 Q N -0.719 119.154 119.800 0.122 0.000 2.365 171 Q HA 0.696 5.036 4.340 -0.000 0.000 0.269 171 Q C 1.106 177.166 176.000 0.100 0.000 1.061 171 Q CA -0.179 55.686 55.803 0.104 0.000 0.816 171 Q CB 1.995 30.819 28.738 0.143 0.000 1.325 171 Q HN 0.924 nan 8.270 nan 0.000 0.446 172 S N 0.108 115.847 115.700 0.065 0.000 2.341 172 S HA 0.162 4.632 4.470 -0.000 0.000 0.216 172 S C 0.396 175.081 174.600 0.141 0.000 1.034 172 S CA 0.572 58.826 58.200 0.089 0.000 0.964 172 S CB 0.165 63.403 63.200 0.064 0.000 0.882 172 S HN 0.555 nan 8.310 nan 0.000 0.469 173 T N 0.297 114.964 114.554 0.187 0.000 2.982 173 T HA 0.477 4.827 4.350 -0.000 0.000 0.321 173 T C -1.601 173.267 174.700 0.281 0.000 1.229 173 T CA -0.595 61.645 62.100 0.234 0.000 1.044 173 T CB 1.639 70.673 68.868 0.275 0.000 1.184 173 T HN 0.363 nan 8.240 nan 0.000 0.477 174 C N 3.190 122.622 119.300 0.219 0.000 2.281 174 C HA 0.736 5.196 4.460 -0.000 0.000 0.323 174 C C -0.025 175.068 174.990 0.171 0.000 1.270 174 C CA -0.505 58.647 59.018 0.224 0.000 1.559 174 C CB -0.208 27.672 27.740 0.234 0.000 2.239 174 C HN 0.716 nan 8.230 nan 0.000 0.488 175 V N 3.832 123.856 119.914 0.183 0.000 2.378 175 V HA 0.640 4.760 4.120 -0.000 0.000 0.288 175 V C 0.641 176.768 176.094 0.055 0.000 1.016 175 V CA -0.193 62.155 62.300 0.081 0.000 0.840 175 V CB 1.556 33.390 31.823 0.019 0.000 0.994 175 V HN 1.013 nan 8.190 nan 0.000 0.431 176 G N 4.053 112.861 108.800 0.013 0.000 2.356 176 G HA2 0.490 4.450 3.960 -0.000 0.000 0.312 176 G HA3 0.490 4.450 3.960 -0.000 0.000 0.312 176 G C 0.709 175.564 174.900 -0.075 0.000 1.096 176 G CA -0.488 44.600 45.100 -0.019 0.000 0.950 176 G HN 0.944 nan 8.290 nan 0.000 0.428 177 I N 1.214 121.706 120.570 -0.130 0.000 3.444 177 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 177 I C 0.990 177.006 176.117 -0.168 0.000 1.302 177 I CA 0.353 61.541 61.300 -0.186 0.000 1.368 177 I CB -0.599 37.210 38.000 -0.317 0.000 1.048 177 I HN 0.672 nan 8.210 nan 0.000 0.487 178 G N 0.791 109.511 108.800 -0.134 0.000 2.699 178 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.686 178 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.686 178 G C 0.198 175.032 174.900 -0.110 0.000 1.301 178 G CA -0.504 44.530 45.100 -0.110 0.000 0.816 178 G HN 0.513 nan 8.290 nan 0.000 0.595 179 G N -0.274 108.477 108.800 -0.081 0.000 3.434 179 G HA2 0.456 4.416 3.960 -0.000 0.000 0.258 179 G HA3 0.456 4.416 3.960 -0.000 0.000 0.258 179 G C 0.049 174.912 174.900 -0.062 0.000 1.128 179 G CA 0.633 45.693 45.100 -0.068 0.000 0.792 179 G HN 0.669 nan 8.290 nan 0.000 0.539 180 D N 0.303 120.661 120.400 -0.070 0.000 2.348 180 D HA 0.306 4.946 4.640 -0.000 0.000 0.249 180 D C -1.266 174.996 176.300 -0.063 0.000 1.110 180 D CA -1.914 52.049 54.000 -0.061 0.000 0.967 180 D CB 1.791 42.555 40.800 -0.060 0.000 1.139 180 D HN -0.143 nan 8.370 nan 0.000 0.466 181 P HA 0.025 nan 4.420 nan 0.000 0.217 181 P C 0.057 177.326 177.300 -0.052 0.000 1.150 181 P CA 1.034 64.107 63.100 -0.046 0.000 0.832 181 P CB 0.397 32.075 31.700 -0.037 0.000 0.787 182 I N 0.323 120.859 120.570 -0.056 0.000 2.595 182 I HA 0.265 4.435 4.170 -0.000 0.000 0.275 182 I C -2.405 173.669 176.117 -0.071 0.000 1.092 182 I CA -2.373 58.891 61.300 -0.059 0.000 1.145 182 I CB 1.843 39.814 38.000 -0.048 0.000 1.276 182 I HN -0.129 nan 8.210 nan 0.000 0.497 183 P HA 0.165 nan 4.420 nan 0.000 0.276 183 P C 0.855 178.096 177.300 -0.098 0.000 1.261 183 P CA -0.174 62.863 63.100 -0.105 0.000 0.800 183 P CB 1.483 33.096 31.700 -0.144 0.000 1.066 184 G N 0.458 109.199 108.800 -0.098 0.000 2.402 184 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.216 184 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.216 184 G C 0.298 175.137 174.900 -0.101 0.000 1.162 184 G CA 0.492 45.538 45.100 -0.090 0.000 0.777 184 G HN 0.559 nan 8.290 nan 0.000 0.539 185 S N -0.126 115.500 115.700 -0.124 0.000 2.548 185 S HA 0.523 4.993 4.470 -0.000 0.000 0.286 185 S C -0.630 173.862 174.600 -0.181 0.000 1.098 185 S CA -0.863 57.254 58.200 -0.139 0.000 0.930 185 S CB 2.069 65.186 63.200 -0.139 0.000 1.070 185 S HN 0.606 nan 8.310 nan 0.000 0.480 186 N N 0.026 118.619 118.700 -0.179 0.000 2.741 186 N HA 0.536 5.276 4.740 -0.000 0.000 0.310 186 N C 0.292 175.683 175.510 -0.198 0.000 1.295 186 N CA -0.938 51.973 53.050 -0.231 0.000 0.893 186 N CB -0.211 38.191 38.487 -0.143 0.000 1.247 186 N HN 0.299 nan 8.380 nan 0.000 0.596 187 F N 0.040 119.939 119.950 -0.086 0.000 2.043 187 F HA -0.098 4.429 4.527 0.000 0.000 0.297 187 F C 2.074 177.795 175.800 -0.132 0.000 1.118 187 F CA 1.327 59.282 58.000 -0.076 0.000 1.202 187 F CB -0.714 38.259 39.000 -0.045 0.000 0.965 187 F HN 0.397 nan 8.300 nan 0.000 0.482 188 I N -0.257 120.311 120.570 -0.004 0.000 2.194 188 I HA -0.336 3.834 4.170 -0.000 0.000 0.246 188 I C 2.118 178.036 176.117 -0.332 0.000 1.093 188 I CA 1.490 62.589 61.300 -0.336 0.000 1.355 188 I CB -0.595 37.113 38.000 -0.488 0.000 1.046 188 I HN 0.163 nan 8.210 nan 0.000 0.413 189 D N 1.006 121.279 120.400 -0.211 0.000 2.092 189 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 189 D C 2.226 178.421 176.300 -0.175 0.000 0.994 189 D CA 1.421 55.310 54.000 -0.184 0.000 0.828 189 D CB -0.108 40.600 40.800 -0.153 0.000 0.963 189 D HN 0.246 nan 8.370 nan 0.000 0.450 190 I N 0.968 121.438 120.570 -0.167 0.000 2.252 190 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 190 I C 2.695 178.670 176.117 -0.238 0.000 1.102 190 I CA 0.558 61.706 61.300 -0.254 0.000 1.385 190 I CB -1.136 36.733 38.000 -0.217 0.000 1.064 190 I HN 0.043 nan 8.210 nan 0.000 0.414 191 L N 0.546 121.759 121.223 -0.018 0.000 1.990 191 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 191 L C 2.644 179.613 176.870 0.165 0.000 1.072 191 L CA 1.809 56.748 54.840 0.164 0.000 0.755 191 L CB -0.607 41.584 42.059 0.220 0.000 0.889 191 L HN 0.318 nan 8.230 nan 0.000 0.432 192 E N 0.048 120.303 120.200 0.091 0.000 2.130 192 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 192 E C 2.273 178.912 176.600 0.064 0.000 0.998 192 E CA 1.506 57.992 56.400 0.144 0.000 0.806 192 E CB -0.042 29.696 29.700 0.063 0.000 0.738 192 E HN 0.454 nan 8.360 nan 0.000 0.459 193 M N -0.512 119.056 119.600 -0.052 0.000 2.175 193 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 193 M C 1.856 178.157 176.300 0.001 0.000 1.063 193 M CA 1.132 56.375 55.300 -0.095 0.000 1.119 193 M CB -0.192 32.259 32.600 -0.248 0.000 1.377 193 M HN 0.109 nan 8.290 nan 0.000 0.415 194 F N 0.707 120.690 119.950 0.055 0.000 2.234 194 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 194 F C 2.472 178.304 175.800 0.053 0.000 1.087 194 F CA 1.354 59.385 58.000 0.053 0.000 1.340 194 F CB -0.891 38.144 39.000 0.058 0.000 1.031 194 F HN 0.160 nan 8.300 nan 0.000 0.500 195 E N 0.895 121.246 120.200 0.252 0.000 2.051 195 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 195 E C 1.921 178.594 176.600 0.122 0.000 0.991 195 E CA 1.505 58.005 56.400 0.166 0.000 0.799 195 E CB -0.099 29.695 29.700 0.156 0.000 0.748 195 E HN 0.042 nan 8.360 nan 0.000 0.449 196 K N 0.710 121.175 120.400 0.107 0.000 2.439 196 K HA -0.052 4.268 4.320 -0.000 0.000 0.197 196 K C 0.059 176.707 176.600 0.081 0.000 1.041 196 K CA 0.545 56.877 56.287 0.076 0.000 0.970 196 K CB -0.398 32.135 32.500 0.054 0.000 0.773 196 K HN 0.160 nan 8.250 nan 0.000 0.479 197 D N 2.694 123.165 120.400 0.118 0.000 2.352 197 D HA 0.042 4.682 4.640 -0.000 0.000 0.245 197 D C -1.314 175.044 176.300 0.096 0.000 1.224 197 D CA -2.216 51.857 54.000 0.121 0.000 0.879 197 D CB 1.251 42.169 40.800 0.196 0.000 1.057 197 D HN -0.103 nan 8.370 nan 0.000 0.491 198 P HA -0.233 nan 4.420 nan 0.000 0.216 198 P C 1.248 178.576 177.300 0.046 0.000 1.150 198 P CA 1.005 64.135 63.100 0.050 0.000 0.837 198 P CB 0.260 31.985 31.700 0.041 0.000 0.786 199 Q N -0.103 119.731 119.800 0.056 0.000 2.364 199 Q HA -0.039 4.301 4.340 -0.000 0.000 0.207 199 Q C -0.048 175.974 176.000 0.037 0.000 0.970 199 Q CA 0.824 56.657 55.803 0.051 0.000 0.888 199 Q CB -0.256 28.520 28.738 0.063 0.000 0.951 199 Q HN 0.152 nan 8.270 nan 0.000 0.469 200 T N 0.971 115.549 114.554 0.040 0.000 2.733 200 T HA 0.157 4.507 4.350 -0.000 0.000 0.294 200 T C 0.024 174.703 174.700 -0.035 0.000 0.956 200 T CA -0.317 61.770 62.100 -0.020 0.000 0.987 200 T CB 1.264 70.115 68.868 -0.030 0.000 0.920 200 T HN 0.227 nan 8.240 nan 0.000 0.470 201 E N 1.534 121.695 120.200 -0.066 0.000 2.364 201 E HA 0.357 4.707 4.350 -0.000 0.000 0.196 201 E C 0.652 177.189 176.600 -0.104 0.000 0.990 201 E CA -0.139 56.220 56.400 -0.068 0.000 0.886 201 E CB 0.597 30.258 29.700 -0.064 0.000 0.866 201 E HN 0.656 nan 8.360 nan 0.000 0.493 202 A N 0.887 123.616 122.820 -0.151 0.000 2.594 202 A HA 0.713 5.033 4.320 -0.000 0.000 0.291 202 A C -1.403 176.051 177.584 -0.216 0.000 1.105 202 A CA -0.643 51.293 52.037 -0.169 0.000 0.694 202 A CB 1.324 20.197 19.000 -0.212 0.000 1.291 202 A HN 0.059 nan 8.150 nan 0.000 0.410 203 I N 0.660 121.126 120.570 -0.174 0.000 2.533 203 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 203 I C -1.049 175.008 176.117 -0.101 0.000 1.056 203 I CA -0.960 60.225 61.300 -0.191 0.000 1.057 203 I CB 2.212 40.154 38.000 -0.096 0.000 1.240 203 I HN 0.307 nan 8.210 nan 0.000 0.423 204 V N 6.581 126.445 119.914 -0.082 0.000 2.370 204 V HA 0.409 4.529 4.120 -0.000 0.000 0.283 204 V C -0.114 176.006 176.094 0.043 0.000 1.023 204 V CA -0.431 61.859 62.300 -0.016 0.000 0.857 204 V CB 1.670 33.488 31.823 -0.008 0.000 0.985 204 V HN 0.680 nan 8.190 nan 0.000 0.443 205 M N 6.725 126.344 119.600 0.031 0.000 2.114 205 M HA 0.591 5.071 4.480 -0.000 0.000 0.332 205 M C -1.367 174.948 176.300 0.024 0.000 1.014 205 M CA -0.346 54.966 55.300 0.019 0.000 0.956 205 M CB 0.872 33.396 32.600 -0.127 0.000 1.551 205 M HN 0.520 nan 8.290 nan 0.000 0.427 206 I N 4.727 125.373 120.570 0.125 0.000 2.355 206 I HA 0.565 4.735 4.170 -0.000 0.000 0.288 206 I C 0.364 176.581 176.117 0.167 0.000 0.999 206 I CA -0.505 60.878 61.300 0.138 0.000 1.163 206 I CB 1.582 39.685 38.000 0.172 0.000 1.316 206 I HN 0.798 nan 8.210 nan 0.000 0.454 207 G N 5.055 113.865 108.800 0.018 0.000 3.211 207 G HA2 0.850 4.810 3.960 -0.000 0.000 0.262 207 G HA3 0.850 4.810 3.960 -0.000 0.000 0.262 207 G C -1.216 173.641 174.900 -0.072 0.000 1.352 207 G CA -0.322 44.814 45.100 0.061 0.000 1.004 207 G HN 0.641 nan 8.290 nan 0.000 0.559 208 E N -1.850 118.313 120.200 -0.061 0.000 2.442 208 E HA 0.376 4.726 4.350 -0.000 0.000 0.278 208 E C -0.261 176.293 176.600 -0.076 0.000 1.082 208 E CA -1.005 55.339 56.400 -0.094 0.000 0.861 208 E CB 1.052 30.729 29.700 -0.039 0.000 1.462 208 E HN 0.774 nan 8.360 nan 0.000 0.458 209 I N -1.042 119.488 120.570 -0.067 0.000 3.161 209 I HA 0.489 4.659 4.170 -0.000 0.000 0.284 209 I C 0.650 176.750 176.117 -0.028 0.000 1.252 209 I CA 0.757 62.029 61.300 -0.047 0.000 1.374 209 I CB -0.272 37.709 38.000 -0.032 0.000 1.359 209 I HN 0.866 nan 8.210 nan 0.000 0.606 210 G N 2.100 110.887 108.800 -0.022 0.000 3.039 210 G HA2 0.432 4.392 3.960 -0.000 0.000 0.686 210 G HA3 0.432 4.392 3.960 -0.000 0.000 0.686 210 G C 0.046 174.942 174.900 -0.007 0.000 1.066 210 G CA -0.352 44.740 45.100 -0.014 0.000 0.774 210 G HN 2.512 nan 8.290 nan 0.000 0.591 211 G N 0.776 109.572 108.800 -0.006 0.000 2.598 211 G HA2 0.327 4.287 3.960 -0.000 0.000 0.244 211 G HA3 0.327 4.287 3.960 -0.000 0.000 0.244 211 G C 0.848 175.752 174.900 0.006 0.000 1.302 211 G CA 1.146 46.246 45.100 -0.000 0.000 0.903 211 G HN 2.632 nan 8.290 nan 0.000 0.575 212 S N -2.091 113.619 115.700 0.018 0.000 3.101 212 S HA 0.644 5.114 4.470 -0.000 0.000 0.252 212 S C 1.515 176.144 174.600 0.049 0.000 0.920 212 S CA 1.015 59.228 58.200 0.022 0.000 1.158 212 S CB 0.600 63.808 63.200 0.013 0.000 1.125 212 S HN 2.184 nan 8.310 nan 0.000 0.608 213 A N 2.112 124.986 122.820 0.091 0.000 1.933 213 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 213 A C 1.986 179.699 177.584 0.216 0.000 1.175 213 A CA 1.759 53.904 52.037 0.179 0.000 0.628 213 A CB -0.537 18.603 19.000 0.233 0.000 0.814 213 A HN 0.504 nan 8.150 nan 0.000 0.444 214 E N 0.071 120.340 120.200 0.114 0.000 2.047 214 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 214 E C 1.948 178.500 176.600 -0.079 0.000 0.987 214 E CA 1.538 57.870 56.400 -0.114 0.000 0.799 214 E CB -0.277 29.317 29.700 -0.178 0.000 0.752 214 E HN 0.689 nan 8.360 nan 0.000 0.449 215 E N 0.781 120.963 120.200 -0.031 0.000 2.085 215 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 215 E C 1.895 178.503 176.600 0.013 0.000 0.994 215 E CA 1.381 57.772 56.400 -0.015 0.000 0.801 215 E CB -0.077 29.621 29.700 -0.004 0.000 0.743 215 E HN 0.313 nan 8.360 nan 0.000 0.453 216 E N -0.072 120.148 120.200 0.033 0.000 2.150 216 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 216 E C 1.964 178.618 176.600 0.089 0.000 0.985 216 E CA 0.821 57.256 56.400 0.059 0.000 0.814 216 E CB -0.074 29.659 29.700 0.056 0.000 0.752 216 E HN 0.288 nan 8.360 nan 0.000 0.466 217 A N 1.367 124.226 122.820 0.065 0.000 1.929 217 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 217 A C 2.350 179.993 177.584 0.099 0.000 1.176 217 A CA 1.288 53.376 52.037 0.086 0.000 0.628 217 A CB -0.521 18.466 19.000 -0.023 0.000 0.816 217 A HN 0.281 nan 8.150 nan 0.000 0.444 218 A N 0.376 123.209 122.820 0.021 0.000 1.849 218 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 218 A C 2.565 180.176 177.584 0.046 0.000 1.202 218 A CA 2.712 54.756 52.037 0.012 0.000 0.629 218 A CB -1.356 17.636 19.000 -0.013 0.000 0.834 218 A HN 1.199 nan 8.150 nan 0.000 0.447 219 A N -1.811 121.043 122.820 0.057 0.000 1.917 219 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 219 A C 2.197 179.833 177.584 0.087 0.000 1.182 219 A CA 1.999 54.069 52.037 0.056 0.000 0.633 219 A CB -0.914 18.125 19.000 0.065 0.000 0.819 219 A HN 0.867 nan 8.150 nan 0.000 0.448 220 Y N 0.266 120.593 120.300 0.044 0.000 2.242 220 Y HA -0.141 4.409 4.550 -0.000 0.000 0.291 220 Y C 1.999 177.949 175.900 0.083 0.000 1.137 220 Y CA 1.680 59.841 58.100 0.102 0.000 1.181 220 Y CB -0.191 38.333 38.460 0.107 0.000 0.989 220 Y HN 0.279 nan 8.280 nan 0.000 0.527 221 I N 0.522 121.171 120.570 0.132 0.000 2.179 221 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 221 I C 2.587 178.655 176.117 -0.081 0.000 1.088 221 I CA 1.872 63.193 61.300 0.036 0.000 1.357 221 I CB -0.518 37.521 38.000 0.066 0.000 1.051 221 I HN 0.174 nan 8.210 nan 0.000 0.409 222 K N 1.051 121.409 120.400 -0.069 0.000 2.044 222 K HA -0.295 4.025 4.320 -0.000 0.000 0.210 222 K C 2.082 178.572 176.600 -0.182 0.000 1.049 222 K CA 2.173 58.402 56.287 -0.096 0.000 0.927 222 K CB -0.051 32.407 32.500 -0.069 0.000 0.713 222 K HN 0.109 nan 8.250 nan 0.000 0.443 223 E N -0.475 119.560 120.200 -0.275 0.000 2.112 223 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 223 E C 0.925 177.031 176.600 -0.823 0.000 0.979 223 E CA 1.294 57.380 56.400 -0.524 0.000 0.814 223 E CB 0.274 29.638 29.700 -0.561 0.000 0.762 223 E HN 0.458 nan 8.360 nan 0.000 0.460 224 H N -1.753 117.050 119.070 -0.445 0.000 3.230 224 H HA 0.308 4.864 4.556 0.000 0.000 0.259 224 H C -0.731 174.424 175.328 -0.288 0.000 1.195 224 H CA -0.043 55.742 56.048 -0.438 0.000 1.112 224 H CB 0.884 30.217 29.762 -0.714 0.000 1.638 224 H HN -0.099 nan 8.280 nan 0.000 0.624 225 V N 2.840 122.675 119.914 -0.130 0.000 2.357 225 V HA 0.088 4.208 4.120 -0.000 0.000 0.284 225 V C 1.406 177.489 176.094 -0.017 0.000 1.018 225 V CA 0.011 62.306 62.300 -0.009 0.000 0.841 225 V CB 1.709 33.566 31.823 0.057 0.000 0.991 225 V HN 0.425 nan 8.190 nan 0.000 0.437 226 T N 1.480 116.034 114.554 0.001 0.000 3.044 226 T HA 0.182 4.532 4.350 -0.000 0.000 0.255 226 T C 0.732 175.429 174.700 -0.005 0.000 1.073 226 T CA 0.087 62.181 62.100 -0.009 0.000 1.125 226 T CB 0.105 68.970 68.868 -0.006 0.000 0.908 226 T HN 0.495 nan 8.240 nan 0.000 0.480 227 K N 2.866 123.271 120.400 0.008 0.000 2.219 227 K HA 0.314 4.634 4.320 -0.000 0.000 0.258 227 K C -2.465 174.125 176.600 -0.017 0.000 1.008 227 K CA -1.791 54.493 56.287 -0.005 0.000 0.928 227 K CB 0.019 32.520 32.500 0.002 0.000 0.983 227 K HN 0.235 nan 8.250 nan 0.000 0.484 228 P HA 0.072 nan 4.420 nan 0.000 0.275 228 P C -0.846 176.424 177.300 -0.049 0.000 1.227 228 P CA -0.207 62.865 63.100 -0.046 0.000 0.781 228 P CB 0.800 32.461 31.700 -0.066 0.000 0.906 229 V N 3.862 123.754 119.914 -0.035 0.000 2.525 229 V HA 0.212 4.332 4.120 -0.000 0.000 0.299 229 V C 0.142 176.220 176.094 -0.026 0.000 1.034 229 V CA -0.752 61.530 62.300 -0.030 0.000 0.863 229 V CB 2.268 34.087 31.823 -0.008 0.000 0.999 229 V HN 0.273 nan 8.190 nan 0.000 0.423 230 V N 3.807 123.704 119.914 -0.029 0.000 2.394 230 V HA 0.804 4.923 4.120 -0.000 0.000 0.282 230 V C 0.703 176.807 176.094 0.016 0.000 1.031 230 V CA -0.171 62.126 62.300 -0.006 0.000 0.881 230 V CB 1.607 33.417 31.823 -0.020 0.000 0.982 230 V HN 0.960 nan 8.190 nan 0.000 0.451 231 G N 3.126 111.952 108.800 0.043 0.000 2.452 231 G HA2 0.601 4.561 3.960 -0.000 0.000 0.324 231 G HA3 0.601 4.561 3.960 -0.000 0.000 0.324 231 G C -1.943 173.035 174.900 0.131 0.000 1.214 231 G CA -0.466 44.653 45.100 0.031 0.000 0.947 231 G HN 0.550 nan 8.290 nan 0.000 0.478 232 Y N 2.460 122.733 120.300 -0.046 0.000 2.425 232 Y HA 0.682 5.232 4.550 -0.000 0.000 0.344 232 Y C -1.137 174.636 175.900 -0.211 0.000 0.969 232 Y CA -1.728 56.362 58.100 -0.018 0.000 1.052 232 Y CB 1.647 40.130 38.460 0.037 0.000 1.215 232 Y HN 0.334 nan 8.280 nan 0.000 0.451 233 I N 5.520 125.239 120.570 -1.418 0.000 2.436 233 I HA 0.584 4.754 4.170 -0.000 0.000 0.289 233 I C -0.345 175.116 176.117 -1.094 0.000 1.010 233 I CA -0.844 59.736 61.300 -1.201 0.000 1.098 233 I CB 1.116 38.304 38.000 -1.353 0.000 1.266 233 I HN 0.807 nan 8.210 nan 0.000 0.434 234 A N 3.664 126.126 122.820 -0.597 0.000 2.312 234 A HA 0.783 5.103 4.320 -0.000 0.000 0.326 234 A C 0.691 178.208 177.584 -0.111 0.000 1.172 234 A CA 0.240 52.141 52.037 -0.226 0.000 0.821 234 A CB 1.146 20.155 19.000 0.015 0.000 1.166 234 A HN 1.309 nan 8.150 nan 0.000 0.493 235 G N 0.555 109.344 108.800 -0.018 0.000 2.151 235 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.140 235 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.140 235 G C 0.552 175.463 174.900 0.019 0.000 1.020 235 G CA 0.168 45.266 45.100 -0.003 0.000 0.688 235 G HN 1.038 nan 8.290 nan 0.000 0.500 236 V N 1.269 121.217 119.914 0.056 0.000 2.407 236 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 236 V C 2.871 178.996 176.094 0.052 0.000 1.055 236 V CA 2.985 65.332 62.300 0.077 0.000 1.049 236 V CB -0.606 31.289 31.823 0.119 0.000 0.662 236 V HN 0.891 nan 8.190 nan 0.000 0.455 237 T N -1.773 112.810 114.554 0.049 0.000 3.169 237 T HA 0.422 4.772 4.350 -0.000 0.000 0.250 237 T C 0.578 175.295 174.700 0.028 0.000 1.111 237 T CA 0.500 62.622 62.100 0.037 0.000 1.010 237 T CB -0.204 68.688 68.868 0.040 0.000 0.984 237 T HN 0.419 nan 8.240 nan 0.000 0.537 238 A N 3.170 126.005 122.820 0.024 0.000 2.340 238 A HA 0.645 4.965 4.320 -0.000 0.000 0.268 238 A C -1.927 175.664 177.584 0.012 0.000 1.100 238 A CA -1.577 50.470 52.037 0.016 0.000 0.803 238 A CB 0.156 19.163 19.000 0.010 0.000 1.043 238 A HN 0.397 nan 8.150 nan 0.000 0.488 239 P HA 0.321 nan 4.420 nan 0.000 0.281 239 P C -0.952 176.351 177.300 0.004 0.000 1.249 239 P CA -0.452 62.652 63.100 0.007 0.000 0.810 239 P CB 0.899 32.603 31.700 0.007 0.000 1.008 240 K N 0.319 120.721 120.400 0.004 0.000 2.237 240 K HA 0.400 4.720 4.320 -0.000 0.000 0.270 240 K C 1.192 177.792 176.600 -0.000 0.000 1.015 240 K CA 0.324 56.612 56.287 0.001 0.000 0.949 240 K CB -0.084 32.417 32.500 0.002 0.000 0.976 240 K HN 0.788 nan 8.250 nan 0.000 0.472 241 G N 0.998 109.797 108.800 -0.002 0.000 2.184 241 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.264 241 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.264 241 G C -0.006 174.892 174.900 -0.003 0.000 0.975 241 G CA 0.196 45.294 45.100 -0.003 0.000 0.642 241 G HN 0.399 nan 8.290 nan 0.000 0.536 242 K N 0.263 120.662 120.400 -0.002 0.000 2.164 242 K HA 0.473 4.793 4.320 -0.000 0.000 0.258 242 K C 0.277 176.875 176.600 -0.004 0.000 0.951 242 K CA -0.950 55.336 56.287 -0.002 0.000 0.844 242 K CB 1.362 33.862 32.500 0.000 0.000 1.099 242 K HN 0.323 nan 8.250 nan 0.000 0.435 243 R N 3.593 124.090 120.500 -0.005 0.000 2.298 243 R HA 0.173 4.513 4.340 -0.000 0.000 0.310 243 R C -0.275 176.022 176.300 -0.004 0.000 1.068 243 R CA -0.238 55.858 56.100 -0.006 0.000 0.957 243 R CB 0.439 30.734 30.300 -0.008 0.000 1.003 243 R HN 0.349 nan 8.270 nan 0.000 0.454 244 M N 4.548 124.146 119.600 -0.004 0.000 3.266 244 M HA 0.245 4.725 4.480 -0.000 0.000 0.260 244 M C 0.420 176.719 176.300 -0.003 0.000 1.319 244 M CA -0.166 55.133 55.300 -0.001 0.000 1.412 244 M CB -0.140 32.461 32.600 0.001 0.000 1.113 244 M HN 0.939 nan 8.290 nan 0.000 0.588 248 G N 0.190 108.972 108.800 -0.030 0.000 2.838 248 G HA2 0.406 4.366 3.960 -0.000 0.000 0.210 248 G HA3 0.406 4.366 3.960 -0.000 0.000 0.210 248 G C 0.835 175.721 174.900 -0.024 0.000 1.153 248 G CA 1.040 46.122 45.100 -0.030 0.000 0.778 248 G HN 1.264 nan 8.290 nan 0.000 0.539 249 A N 0.800 123.608 122.820 -0.021 0.000 3.048 249 A HA 0.609 4.929 4.320 -0.000 0.000 0.264 249 A C -0.271 177.305 177.584 -0.014 0.000 1.796 249 A CA -0.097 51.930 52.037 -0.017 0.000 1.445 249 A CB -0.716 18.275 19.000 -0.014 0.000 1.074 249 A HN 0.421 nan 8.150 nan 0.000 0.621 250 I N 0.949 121.510 120.570 -0.014 0.000 2.610 250 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 250 I C -1.174 174.937 176.117 -0.011 0.000 1.163 250 I CA -1.094 60.200 61.300 -0.011 0.000 1.044 250 I CB 1.640 39.633 38.000 -0.011 0.000 1.251 250 I HN 0.256 nan 8.210 nan 0.000 0.424 251 I N 7.785 128.350 120.570 -0.008 0.000 2.329 251 I HA 0.318 4.488 4.170 -0.000 0.000 0.295 251 I C 0.584 176.697 176.117 -0.006 0.000 1.109 251 I CA 0.108 61.403 61.300 -0.007 0.000 1.297 251 I CB 0.724 38.721 38.000 -0.005 0.000 1.433 251 I HN 0.594 nan 8.210 nan 0.000 0.509 252 A N 4.534 127.350 122.820 -0.007 0.000 2.312 252 A HA 0.654 4.974 4.320 -0.000 0.000 0.326 252 A C 1.113 178.695 177.584 -0.005 0.000 1.172 252 A CA 0.094 52.127 52.037 -0.006 0.000 0.821 252 A CB 0.951 19.947 19.000 -0.008 0.000 1.166 252 A HN 1.023 nan 8.150 nan 0.000 0.493 253 G N 0.528 109.326 108.800 -0.004 0.000 2.187 253 G HA2 0.096 4.056 3.960 -0.000 0.000 0.261 253 G HA3 0.096 4.056 3.960 -0.000 0.000 0.261 253 G C 1.649 176.547 174.900 -0.002 0.000 1.000 253 G CA 1.292 46.390 45.100 -0.003 0.000 0.718 253 G HN 2.781 nan 8.290 nan 0.000 0.519 254 G N -1.538 107.260 108.800 -0.002 0.000 2.168 254 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.263 254 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.263 254 G C 0.357 175.257 174.900 -0.001 0.000 0.977 254 G CA 1.304 46.404 45.100 -0.000 0.000 0.659 254 G HN 1.005 nan 8.290 nan 0.000 0.533 255 K N -0.213 120.186 120.400 -0.002 0.000 2.164 255 K HA 0.593 4.913 4.320 -0.000 0.000 0.258 255 K C 0.778 177.375 176.600 -0.005 0.000 0.951 255 K CA -0.214 56.072 56.287 -0.002 0.000 0.844 255 K CB 1.799 34.298 32.500 -0.002 0.000 1.099 255 K HN 1.276 nan 8.250 nan 0.000 0.435 256 G N 1.519 110.315 108.800 -0.007 0.000 2.288 256 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.205 256 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.205 256 G C 0.145 175.034 174.900 -0.019 0.000 1.071 256 G CA 0.181 45.273 45.100 -0.013 0.000 0.788 256 G HN 0.716 nan 8.290 nan 0.000 0.491 257 T N -2.894 111.652 114.554 -0.014 0.000 2.816 257 T HA 0.767 5.117 4.350 -0.000 0.000 0.282 257 T C 1.829 176.514 174.700 -0.025 0.000 0.993 257 T CA 0.431 62.524 62.100 -0.011 0.000 0.994 257 T CB 1.736 70.608 68.868 0.006 0.000 1.025 257 T HN 1.430 nan 8.240 nan 0.000 0.529 258 A N 0.992 123.800 122.820 -0.019 0.000 1.858 258 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 258 A C 2.088 179.704 177.584 0.053 0.000 1.190 258 A CA 1.715 53.725 52.037 -0.045 0.000 0.617 258 A CB -1.137 17.866 19.000 0.005 0.000 0.827 258 A HN 0.928 nan 8.150 nan 0.000 0.443 259 D N -0.712 119.775 120.400 0.145 0.000 2.123 259 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 259 D C 1.857 178.238 176.300 0.135 0.000 0.992 259 D CA 1.499 55.622 54.000 0.206 0.000 0.833 259 D CB -0.407 40.457 40.800 0.108 0.000 0.954 259 D HN 0.692 nan 8.370 nan 0.000 0.455 260 E N 0.650 120.884 120.200 0.058 0.000 2.097 260 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 260 E C 1.859 178.465 176.600 0.011 0.000 1.000 260 E CA 1.196 57.613 56.400 0.028 0.000 0.804 260 E CB 0.177 29.881 29.700 0.007 0.000 0.740 260 E HN 0.212 nan 8.360 nan 0.000 0.454 261 K N -0.626 119.753 120.400 -0.036 0.000 2.103 261 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 261 K C 1.966 178.510 176.600 -0.094 0.000 1.052 261 K CA 0.859 57.081 56.287 -0.108 0.000 0.945 261 K CB -0.146 32.227 32.500 -0.212 0.000 0.722 261 K HN 0.069 nan 8.250 nan 0.000 0.443 262 F N 1.635 121.542 119.950 -0.071 0.000 2.046 262 F HA -0.235 4.292 4.527 -0.000 0.000 0.297 262 F C 2.594 178.366 175.800 -0.046 0.000 1.123 262 F CA 1.517 59.478 58.000 -0.065 0.000 1.199 262 F CB -0.937 38.029 39.000 -0.057 0.000 0.972 262 F HN 0.020 nan 8.300 nan 0.000 0.474 263 A N -0.008 122.923 122.820 0.185 0.000 1.903 263 A HA -0.237 4.082 4.320 -0.000 0.000 0.219 263 A C 2.412 180.026 177.584 0.050 0.000 1.191 263 A CA 2.462 54.552 52.037 0.087 0.000 0.638 263 A CB -1.511 17.525 19.000 0.059 0.000 0.823 263 A HN 0.382 nan 8.150 nan 0.000 0.451 264 A N -0.669 122.169 122.820 0.031 0.000 1.902 264 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 264 A C 2.187 179.771 177.584 0.001 0.000 1.181 264 A CA 1.562 53.603 52.037 0.006 0.000 0.623 264 A CB -0.579 18.414 19.000 -0.012 0.000 0.818 264 A HN 0.491 nan 8.150 nan 0.000 0.443 265 L N -1.028 120.193 121.223 -0.003 0.000 2.141 265 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 265 L C 2.538 179.418 176.870 0.017 0.000 1.094 265 L CA 1.405 56.239 54.840 -0.010 0.000 0.763 265 L CB -0.396 41.644 42.059 -0.031 0.000 0.908 265 L HN 0.462 nan 8.230 nan 0.000 0.437 266 E N 0.010 120.234 120.200 0.042 0.000 2.072 266 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 266 E C 2.243 178.852 176.600 0.014 0.000 0.982 266 E CA 0.983 57.404 56.400 0.034 0.000 0.803 266 E CB -0.145 29.581 29.700 0.044 0.000 0.755 266 E HN 0.449 nan 8.360 nan 0.000 0.453 267 A N 0.818 123.646 122.820 0.012 0.000 2.178 267 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 267 A C 2.027 179.609 177.584 -0.004 0.000 1.157 267 A CA 1.380 53.419 52.037 0.003 0.000 0.689 267 A CB -0.258 18.745 19.000 0.004 0.000 0.787 267 A HN 0.243 nan 8.150 nan 0.000 0.465 268 A N -1.561 121.257 122.820 -0.004 0.000 2.423 268 A HA 0.471 4.791 4.320 -0.000 0.000 0.246 268 A C 1.409 178.984 177.584 -0.014 0.000 1.278 268 A CA 0.769 52.799 52.037 -0.013 0.000 0.903 268 A CB -0.841 18.152 19.000 -0.011 0.000 0.997 268 A HN 1.801 nan 8.150 nan 0.000 0.510 269 G N -0.383 108.412 108.800 -0.008 0.000 2.324 269 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.292 269 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.292 269 G C -0.157 174.739 174.900 -0.007 0.000 1.079 269 G CA 0.296 45.391 45.100 -0.009 0.000 1.026 269 G HN 0.826 nan 8.290 nan 0.000 0.506 270 V N 0.889 120.804 119.914 0.001 0.000 2.513 270 V HA 0.471 4.591 4.120 -0.000 0.000 0.299 270 V C 0.680 176.784 176.094 0.017 0.000 1.035 270 V CA -1.368 60.933 62.300 0.003 0.000 0.889 270 V CB 1.931 33.752 31.823 -0.003 0.000 0.988 270 V HN 0.283 nan 8.190 nan 0.000 0.440 271 K N 4.257 124.664 120.400 0.012 0.000 2.294 271 K HA 0.166 4.486 4.320 -0.000 0.000 0.288 271 K C 0.244 176.877 176.600 0.055 0.000 1.072 271 K CA 0.090 56.390 56.287 0.022 0.000 0.960 271 K CB 0.289 32.791 32.500 0.003 0.000 1.043 271 K HN 0.968 nan 8.250 nan 0.000 0.455 272 T N -0.376 114.231 114.554 0.089 0.000 2.907 272 T HA 0.506 4.856 4.350 -0.000 0.000 0.284 272 T C 0.138 174.938 174.700 0.166 0.000 1.004 272 T CA -0.850 61.360 62.100 0.184 0.000 1.063 272 T CB 1.685 70.743 68.868 0.318 0.000 0.992 272 T HN 0.051 nan 8.240 nan 0.000 0.483 273 V N 2.998 123.073 119.914 0.269 0.000 2.628 273 V HA 0.493 4.613 4.120 -0.000 0.000 0.306 273 V C 1.035 177.310 176.094 0.303 0.000 1.045 273 V CA -0.972 61.450 62.300 0.204 0.000 0.905 273 V CB 1.912 33.831 31.823 0.160 0.000 0.997 273 V HN 0.935 nan 8.190 nan 0.000 0.436 274 R N 1.273 121.834 120.500 0.101 0.000 2.393 274 R HA 0.247 4.587 4.340 -0.000 0.000 0.244 274 R C 0.300 176.718 176.300 0.197 0.000 0.920 274 R CA 0.154 56.300 56.100 0.077 0.000 1.076 274 R CB 0.885 31.082 30.300 -0.172 0.000 1.119 274 R HN 0.576 nan 8.270 nan 0.000 0.524 275 S N 0.775 116.553 115.700 0.130 0.000 2.756 275 S HA 0.118 4.588 4.470 -0.000 0.000 0.303 275 S C 0.818 175.314 174.600 -0.174 0.000 1.135 275 S CA -0.705 57.507 58.200 0.020 0.000 1.066 275 S CB 0.877 64.079 63.200 0.002 0.000 1.008 275 S HN 0.272 nan 8.310 nan 0.000 0.482 276 L N 4.197 125.138 121.223 -0.471 0.000 2.351 276 L HA 0.141 4.481 4.340 -0.000 0.000 0.220 276 L C 2.037 178.723 176.870 -0.307 0.000 1.127 276 L CA 2.168 56.561 54.840 -0.745 0.000 0.786 276 L CB -0.878 40.734 42.059 -0.746 0.000 0.914 276 L HN 0.633 nan 8.230 nan 0.000 0.443 277 A N -0.369 122.352 122.820 -0.166 0.000 2.066 277 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 277 A C 1.466 179.019 177.584 -0.052 0.000 1.157 277 A CA 1.220 53.211 52.037 -0.077 0.000 0.670 277 A CB -0.447 18.533 19.000 -0.034 0.000 0.804 277 A HN 0.571 nan 8.150 nan 0.000 0.453 278 D N -0.425 119.938 120.400 -0.062 0.000 2.427 278 D HA 0.207 4.847 4.640 -0.000 0.000 0.224 278 D C 1.285 177.547 176.300 -0.063 0.000 1.157 278 D CA -0.085 53.894 54.000 -0.036 0.000 0.828 278 D CB 0.082 40.878 40.800 -0.007 0.000 0.974 278 D HN 0.472 nan 8.370 nan 0.000 0.498 279 I N 0.944 121.457 120.570 -0.096 0.000 2.202 279 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 279 I C 2.585 178.610 176.117 -0.154 0.000 1.091 279 I CA 1.247 62.492 61.300 -0.092 0.000 1.368 279 I CB -0.298 37.651 38.000 -0.085 0.000 1.058 279 I HN 0.072 nan 8.210 nan 0.000 0.410 280 G N 0.351 108.990 108.800 -0.268 0.000 2.446 280 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 280 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 280 G C 1.575 176.036 174.900 -0.732 0.000 1.168 280 G CA 0.572 45.283 45.100 -0.648 0.000 0.771 280 G HN 0.241 nan 8.290 nan 0.000 0.551 281 E N 0.877 120.843 120.200 -0.389 0.000 2.023 281 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 281 E C 3.029 179.622 176.600 -0.013 0.000 1.003 281 E CA 1.213 57.583 56.400 -0.049 0.000 0.809 281 E CB -0.843 28.898 29.700 0.068 0.000 0.755 281 E HN 0.289 nan 8.360 nan 0.000 0.449 282 A N 1.129 123.929 122.820 -0.035 0.000 1.986 282 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 282 A C 2.460 180.016 177.584 -0.047 0.000 1.171 282 A CA 1.359 53.384 52.037 -0.021 0.000 0.640 282 A CB -0.742 18.250 19.000 -0.014 0.000 0.811 282 A HN 0.228 nan 8.150 nan 0.000 0.451 283 L N -0.832 120.338 121.223 -0.087 0.000 1.994 283 L HA -0.208 4.131 4.340 -0.000 0.000 0.208 283 L C 2.686 179.446 176.870 -0.183 0.000 1.071 283 L CA 1.978 56.713 54.840 -0.176 0.000 0.745 283 L CB -0.444 41.480 42.059 -0.226 0.000 0.892 283 L HN 0.452 nan 8.230 nan 0.000 0.431 284 K N -0.185 120.253 120.400 0.064 0.000 2.113 284 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 284 K C 1.568 178.224 176.600 0.093 0.000 1.047 284 K CA 1.792 58.239 56.287 0.268 0.000 0.928 284 K CB -0.119 32.685 32.500 0.506 0.000 0.716 284 K HN 0.259 nan 8.250 nan 0.000 0.446 285 T N 0.737 115.321 114.554 0.050 0.000 3.219 285 T HA 0.001 4.351 4.350 -0.000 0.000 0.264 285 T C 0.135 174.827 174.700 -0.013 0.000 1.178 285 T CA 0.381 62.496 62.100 0.025 0.000 1.057 285 T CB -0.181 68.698 68.868 0.019 0.000 0.919 285 T HN -0.016 nan 8.240 nan 0.000 0.545 286 V N 0.000 119.882 119.914 -0.053 0.000 2.409 286 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 286 V CA 0.000 62.254 62.300 -0.076 0.000 1.235 286 V CB 0.000 31.769 31.823 -0.089 0.000 1.184 286 V HN 0.000 nan 8.190 nan 0.000 0.556