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 3q4d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIITQVELYK SPVKLKEPFK ISLGILTHAN NVIVRIHTAS GHIGYGECSP DATA SEQUENCE FMTIHGESMD TAFIVGQYLA KGLIGTSCLD IVSNSLLMDA IIYGNSCIKS DATA SEQUENCE AFNIALYDLA AQHAGLPLYA FLGGKKDKII QTDYTVSIDE PHKMAADAVQ DATA SEQUENCE IKKNGFEIIK VKVGGSKELD VERIRMIREA AGDSITLRID ANQGWSVETA DATA SEQUENCE IETLTLLEPY NIQHCEEPVS RNLYTALPKI RQACRIPIMA DESCCNSFDA DATA SEQUENCE ERLIQIQACD SFNLKLSKSA GITNALNIIR LAEQAHMPVQ VGGFLESRLG DATA SEQUENCE FTAAAHVALV SKTICYYDFD TPLMFEADPV RGGIVYQQRG IIEVPETAGL DATA SEQUENCE GAGYQKDYLS GLEKICIN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.214 55.300 -0.144 0.000 0.988 1 M CB 0.000 32.484 32.600 -0.194 0.000 1.302 2 I N 3.553 124.088 120.570 -0.058 0.000 2.575 2 I HA 0.363 4.490 4.170 -0.071 0.000 0.285 2 I C 0.368 176.474 176.117 -0.018 0.000 1.085 2 I CA -0.597 60.681 61.300 -0.036 0.000 1.403 2 I CB 0.936 38.922 38.000 -0.023 0.000 1.409 2 I HN 0.768 nan 8.210 nan 0.000 0.557 3 I N 5.766 126.330 120.570 -0.010 0.000 2.452 3 I HA 0.018 4.146 4.170 -0.071 0.000 0.287 3 I C 1.375 177.506 176.117 0.023 0.000 1.079 3 I CA 0.119 61.428 61.300 0.014 0.000 1.387 3 I CB 0.850 38.863 38.000 0.021 0.000 1.404 3 I HN 0.735 nan 8.210 nan 0.000 0.522 4 T N 1.759 116.338 114.554 0.041 0.000 3.018 4 T HA 0.126 4.433 4.350 -0.071 0.000 0.246 4 T C 0.332 175.044 174.700 0.020 0.000 1.026 4 T CA -0.111 62.005 62.100 0.025 0.000 1.081 4 T CB 0.292 69.172 68.868 0.021 0.000 0.970 4 T HN 0.691 nan 8.240 nan 0.000 0.475 5 Q N -0.033 119.798 119.800 0.052 0.000 2.472 5 Q HA 0.677 4.974 4.340 -0.071 0.000 0.281 5 Q C -1.923 174.148 176.000 0.118 0.000 0.997 5 Q CA -1.242 54.583 55.803 0.036 0.000 0.828 5 Q CB 2.414 31.116 28.738 -0.060 0.000 1.443 5 Q HN 0.217 nan 8.270 nan 0.000 0.390 6 V N 0.128 120.094 119.914 0.087 0.000 2.656 6 V HA 0.652 4.730 4.120 -0.071 0.000 0.307 6 V C -1.479 174.636 176.094 0.035 0.000 1.051 6 V CA -0.200 62.158 62.300 0.098 0.000 0.893 6 V CB 2.045 33.944 31.823 0.127 0.000 0.999 6 V HN 0.947 nan 8.190 nan 0.000 0.426 7 E N 4.817 125.036 120.200 0.031 0.000 2.195 7 E HA 0.681 4.989 4.350 -0.071 0.000 0.271 7 E C -1.426 175.091 176.600 -0.139 0.000 0.923 7 E CA -0.676 55.671 56.400 -0.088 0.000 0.790 7 E CB 2.359 32.036 29.700 -0.038 0.000 1.155 7 E HN 0.709 nan 8.360 nan 0.000 0.402 8 L N 2.936 123.989 121.223 -0.283 0.000 2.365 8 L HA 0.485 4.783 4.340 -0.071 0.000 0.273 8 L C -1.242 175.562 176.870 -0.111 0.000 1.000 8 L CA -0.663 54.082 54.840 -0.157 0.000 0.819 8 L CB 0.895 42.779 42.059 -0.292 0.000 1.284 8 L HN 0.514 nan 8.230 nan 0.000 0.418 9 Y N 1.109 121.526 120.300 0.195 0.000 2.425 9 Y HA 0.437 4.944 4.550 -0.072 0.000 0.344 9 Y C -0.192 175.777 175.900 0.114 0.000 0.969 9 Y CA -1.006 57.188 58.100 0.156 0.000 1.052 9 Y CB 1.838 40.289 38.460 -0.016 0.000 1.215 9 Y HN 0.340 nan 8.280 nan 0.000 0.451 10 K N 1.749 122.175 120.400 0.044 0.000 2.276 10 K HA 0.308 4.586 4.320 -0.071 0.000 0.285 10 K C -0.263 176.308 176.600 -0.049 0.000 1.062 10 K CA -0.303 55.913 56.287 -0.118 0.000 0.918 10 K CB 1.059 33.317 32.500 -0.404 0.000 1.055 10 K HN 0.533 nan 8.250 nan 0.000 0.477 11 S N 5.274 120.975 115.700 0.001 0.000 2.406 11 S HA 0.330 4.758 4.470 -0.071 0.000 0.224 11 S C -2.610 172.016 174.600 0.044 0.000 1.426 11 S CA -1.578 56.644 58.200 0.037 0.000 1.179 11 S CB 0.404 63.662 63.200 0.096 0.000 1.042 11 S HN 0.310 nan 8.310 nan 0.000 0.479 12 P HA 0.354 nan 4.420 nan 0.000 0.297 12 P C -0.733 176.586 177.300 0.032 0.000 1.342 12 P CA -0.533 62.558 63.100 -0.015 0.000 0.801 12 P CB 1.477 33.123 31.700 -0.091 0.000 0.920 13 V N 3.673 123.574 119.914 -0.023 0.000 2.588 13 V HA 0.477 4.554 4.120 -0.071 0.000 0.304 13 V C -0.290 175.717 176.094 -0.145 0.000 1.042 13 V CA -1.106 61.146 62.300 -0.081 0.000 0.877 13 V CB 1.871 33.573 31.823 -0.202 0.000 0.996 13 V HN 0.418 nan 8.190 nan 0.000 0.425 14 K N 5.247 125.597 120.400 -0.083 0.000 2.270 14 K HA 0.517 4.795 4.320 -0.071 0.000 0.276 14 K C -0.734 175.700 176.600 -0.278 0.000 1.023 14 K CA -0.550 55.550 56.287 -0.312 0.000 0.955 14 K CB 0.843 33.178 32.500 -0.276 0.000 0.975 14 K HN 0.820 nan 8.250 nan 0.000 0.471 15 L N 4.480 125.531 121.223 -0.287 0.000 2.375 15 L HA 0.198 4.495 4.340 -0.071 0.000 0.271 15 L C 1.376 178.206 176.870 -0.066 0.000 1.107 15 L CA -0.503 54.262 54.840 -0.125 0.000 0.806 15 L CB 1.140 43.160 42.059 -0.064 0.000 1.146 15 L HN 0.747 nan 8.230 nan 0.000 0.447 16 K N 0.711 121.116 120.400 0.008 0.000 1.991 16 K HA -0.075 4.203 4.320 -0.071 0.000 0.212 16 K C 0.112 176.724 176.600 0.021 0.000 1.049 16 K CA 1.210 57.509 56.287 0.021 0.000 0.932 16 K CB 0.073 32.605 32.500 0.053 0.000 0.717 16 K HN 0.490 nan 8.250 nan 0.000 0.441 17 E N 0.703 120.934 120.200 0.051 0.000 2.195 17 E HA 0.266 4.573 4.350 -0.071 0.000 0.271 17 E C -2.502 174.141 176.600 0.071 0.000 0.923 17 E CA -2.581 53.853 56.400 0.056 0.000 0.790 17 E CB 1.278 31.025 29.700 0.079 0.000 1.155 17 E HN 0.032 nan 8.360 nan 0.000 0.402 18 P HA 0.039 nan 4.420 nan 0.000 0.266 18 P C -0.499 176.895 177.300 0.158 0.000 1.195 18 P CA -0.020 63.126 63.100 0.078 0.000 0.768 18 P CB 0.285 32.010 31.700 0.041 0.000 0.838 19 F N 3.418 123.385 119.950 0.028 0.000 2.408 19 F HA 0.384 4.867 4.527 -0.073 0.000 0.344 19 F C 0.200 176.040 175.800 0.066 0.000 1.112 19 F CA -0.348 57.689 58.000 0.060 0.000 1.096 19 F CB 1.127 40.188 39.000 0.102 0.000 1.129 19 F HN 0.130 nan 8.300 nan 0.000 0.486 20 K N 8.553 128.679 120.400 -0.457 0.000 2.545 20 K HA 0.515 4.793 4.320 -0.071 0.000 0.252 20 K C -1.005 175.349 176.600 -0.410 0.000 0.948 20 K CA -0.608 55.500 56.287 -0.298 0.000 0.827 20 K CB 2.029 34.438 32.500 -0.151 0.000 1.128 20 K HN 0.672 nan 8.250 nan 0.000 0.429 21 I N -1.768 118.655 120.570 -0.246 0.000 3.170 21 I HA 0.378 4.506 4.170 -0.071 0.000 0.312 21 I C 1.385 177.452 176.117 -0.083 0.000 1.085 21 I CA -0.867 60.329 61.300 -0.174 0.000 0.999 21 I CB 2.020 39.972 38.000 -0.079 0.000 1.233 21 I HN 0.532 nan 8.210 nan 0.000 0.467 22 S N 1.692 117.340 115.700 -0.086 0.000 2.440 22 S HA -0.075 4.352 4.470 -0.071 0.000 0.238 22 S C 1.454 176.038 174.600 -0.025 0.000 1.010 22 S CA 0.942 59.100 58.200 -0.071 0.000 0.972 22 S CB -0.619 62.508 63.200 -0.122 0.000 0.774 22 S HN 0.714 nan 8.310 nan 0.000 0.501 23 L N 0.703 121.932 121.223 0.010 0.000 2.446 23 L HA 0.375 4.673 4.340 -0.071 0.000 0.219 23 L C 1.392 178.295 176.870 0.054 0.000 1.116 23 L CA 0.394 55.263 54.840 0.048 0.000 0.844 23 L CB -0.235 41.884 42.059 0.100 0.000 0.970 23 L HN 0.660 nan 8.230 nan 0.000 0.457 24 G N -0.440 108.387 108.800 0.045 0.000 2.341 24 G HA2 0.241 4.159 3.960 -0.071 0.000 0.293 24 G HA3 0.241 4.159 3.960 -0.071 0.000 0.293 24 G C -1.659 173.257 174.900 0.027 0.000 1.298 24 G CA -0.820 44.300 45.100 0.033 0.000 0.868 24 G HN -0.134 nan 8.290 nan 0.000 0.540 25 I N 0.329 120.910 120.570 0.018 0.000 2.509 25 I HA 0.592 4.720 4.170 -0.071 0.000 0.293 25 I C -0.464 175.673 176.117 0.033 0.000 1.020 25 I CA -0.833 60.482 61.300 0.025 0.000 1.088 25 I CB 2.011 40.020 38.000 0.014 0.000 1.267 25 I HN 0.275 nan 8.210 nan 0.000 0.430 26 L N 4.483 125.756 121.223 0.083 0.000 2.385 26 L HA 0.395 4.693 4.340 -0.071 0.000 0.273 26 L C 0.832 177.748 176.870 0.077 0.000 0.990 26 L CA -0.341 54.536 54.840 0.061 0.000 0.821 26 L CB 2.288 44.370 42.059 0.038 0.000 1.279 26 L HN 0.713 nan 8.230 nan 0.000 0.412 27 T N -3.149 111.436 114.554 0.051 0.000 3.014 27 T HA 0.208 4.516 4.350 -0.071 0.000 0.250 27 T C 0.623 175.170 174.700 -0.255 0.000 1.060 27 T CA 0.297 62.368 62.100 -0.048 0.000 1.040 27 T CB 0.035 68.894 68.868 -0.015 0.000 0.971 27 T HN 0.446 nan 8.240 nan 0.000 0.497 28 H N 0.205 119.242 119.070 -0.055 0.000 2.821 28 H HA 0.647 5.160 4.556 -0.071 0.000 0.373 28 H C -0.982 174.272 175.328 -0.123 0.000 1.165 28 H CA -1.008 54.977 56.048 -0.106 0.000 1.154 28 H CB 2.108 31.811 29.762 -0.098 0.000 1.765 28 H HN 0.256 nan 8.280 nan 0.000 0.549 29 A N 2.831 125.593 122.820 -0.096 0.000 2.666 29 A HA 0.099 4.377 4.320 -0.071 0.000 0.312 29 A C 0.059 177.628 177.584 -0.026 0.000 1.471 29 A CA -0.660 51.332 52.037 -0.076 0.000 1.134 29 A CB -0.664 18.209 19.000 -0.211 0.000 1.129 29 A HN 0.553 nan 8.150 nan 0.000 0.539 30 N N 3.340 122.042 118.700 0.004 0.000 2.605 30 N HA 0.078 4.775 4.740 -0.071 0.000 0.258 30 N C -0.719 174.803 175.510 0.020 0.000 1.156 30 N CA 0.050 53.093 53.050 -0.012 0.000 1.008 30 N CB 0.504 38.961 38.487 -0.050 0.000 1.354 30 N HN 0.559 nan 8.380 nan 0.000 0.509 31 N N 0.226 118.957 118.700 0.052 0.000 2.482 31 N HA 0.392 5.090 4.740 -0.071 0.000 0.279 31 N C -0.323 175.236 175.510 0.083 0.000 1.182 31 N CA -0.453 52.651 53.050 0.090 0.000 0.969 31 N CB 1.583 40.163 38.487 0.155 0.000 1.201 31 N HN -0.014 nan 8.380 nan 0.000 0.523 32 V N 1.572 121.546 119.914 0.100 0.000 2.448 32 V HA 0.452 4.529 4.120 -0.071 0.000 0.295 32 V C 0.082 176.255 176.094 0.132 0.000 1.025 32 V CA -0.660 61.721 62.300 0.134 0.000 0.859 32 V CB 1.124 33.036 31.823 0.150 0.000 0.988 32 V HN 0.467 nan 8.190 nan 0.000 0.431 33 I N 4.838 125.502 120.570 0.158 0.000 2.428 33 I HA 0.540 4.668 4.170 -0.071 0.000 0.296 33 I C -0.598 175.620 176.117 0.168 0.000 0.985 33 I CA -0.724 60.664 61.300 0.147 0.000 1.260 33 I CB 1.939 39.938 38.000 -0.003 0.000 1.389 33 I HN 0.248 nan 8.210 nan 0.000 0.484 34 V N 6.522 126.476 119.914 0.067 0.000 2.531 34 V HA 0.466 4.544 4.120 -0.071 0.000 0.301 34 V C -0.266 175.776 176.094 -0.087 0.000 1.034 34 V CA -0.711 61.513 62.300 -0.127 0.000 0.865 34 V CB 1.965 33.466 31.823 -0.536 0.000 0.995 34 V HN 0.652 nan 8.190 nan 0.000 0.424 35 R N 4.875 125.326 120.500 -0.080 0.000 2.409 35 R HA 0.629 4.927 4.340 -0.071 0.000 0.313 35 R C -1.170 175.009 176.300 -0.202 0.000 0.953 35 R CA -0.565 55.393 56.100 -0.237 0.000 0.849 35 R CB 2.159 32.340 30.300 -0.199 0.000 1.171 35 R HN 0.607 nan 8.270 nan 0.000 0.458 36 I N 3.308 123.726 120.570 -0.253 0.000 2.336 36 I HA 0.248 4.376 4.170 -0.071 0.000 0.292 36 I C -0.154 175.841 176.117 -0.203 0.000 0.991 36 I CA -0.732 60.492 61.300 -0.128 0.000 1.227 36 I CB 1.116 39.076 38.000 -0.067 0.000 1.366 36 I HN 0.409 nan 8.210 nan 0.000 0.466 37 H N 2.931 121.974 119.070 -0.044 0.000 2.458 37 H HA 0.393 4.907 4.556 -0.070 0.000 0.330 37 H C 0.231 175.555 175.328 -0.006 0.000 1.111 37 H CA -0.321 55.713 56.048 -0.023 0.000 1.245 37 H CB 1.469 31.221 29.762 -0.016 0.000 1.456 37 H HN 0.614 nan 8.280 nan 0.000 0.488 38 T N -0.792 113.830 114.554 0.113 0.000 2.936 38 T HA 0.529 4.837 4.350 -0.071 0.000 0.282 38 T C 1.427 176.177 174.700 0.083 0.000 1.003 38 T CA -0.406 61.735 62.100 0.068 0.000 1.005 38 T CB 1.596 70.476 68.868 0.019 0.000 1.097 38 T HN 0.594 nan 8.240 nan 0.000 0.532 39 A N 1.207 124.054 122.820 0.044 0.000 1.933 39 A HA -0.009 4.269 4.320 -0.071 0.000 0.218 39 A C 2.452 180.072 177.584 0.060 0.000 1.175 39 A CA 1.853 53.914 52.037 0.041 0.000 0.628 39 A CB -1.442 17.569 19.000 0.018 0.000 0.814 39 A HN 1.227 nan 8.150 nan 0.000 0.444 40 S N -1.524 114.216 115.700 0.067 0.000 2.595 40 S HA 0.283 4.711 4.470 -0.071 0.000 0.235 40 S C 1.453 176.175 174.600 0.203 0.000 0.974 40 S CA 1.152 59.423 58.200 0.119 0.000 0.942 40 S CB -0.646 62.609 63.200 0.092 0.000 0.766 40 S HN 1.977 nan 8.310 nan 0.000 0.536 41 G N 0.573 109.479 108.800 0.176 0.000 2.141 41 G HA2 -0.224 3.693 3.960 -0.071 0.000 0.242 41 G HA3 -0.224 3.693 3.960 -0.071 0.000 0.242 41 G C -0.032 174.951 174.900 0.139 0.000 0.982 41 G CA 0.118 45.309 45.100 0.152 0.000 0.662 41 G HN 0.701 nan 8.290 nan 0.000 0.527 42 H N -0.552 118.529 119.070 0.018 0.000 2.629 42 H HA 0.518 5.032 4.556 -0.071 0.000 0.357 42 H C 0.290 175.567 175.328 -0.084 0.000 1.121 42 H CA 0.341 56.379 56.048 -0.016 0.000 1.406 42 H CB 1.158 30.911 29.762 -0.014 0.000 1.456 42 H HN 0.188 nan 8.280 nan 0.000 0.579 43 I N 1.401 121.944 120.570 -0.046 0.000 2.466 43 I HA 0.240 4.367 4.170 -0.071 0.000 0.289 43 I C 0.417 176.414 176.117 -0.200 0.000 1.026 43 I CA -0.559 60.590 61.300 -0.252 0.000 1.078 43 I CB 2.079 39.847 38.000 -0.388 0.000 1.249 43 I HN 0.554 nan 8.210 nan 0.000 0.429 44 G N 5.195 113.848 108.800 -0.246 0.000 2.356 44 G HA2 0.591 4.509 3.960 -0.071 0.000 0.322 44 G HA3 0.591 4.509 3.960 -0.071 0.000 0.322 44 G C -1.512 173.239 174.900 -0.248 0.000 1.125 44 G CA -0.200 44.810 45.100 -0.150 0.000 0.885 44 G HN 0.387 nan 8.290 nan 0.000 0.467 45 Y N 0.259 120.541 120.300 -0.030 0.000 2.420 45 Y HA 0.668 5.175 4.550 -0.073 0.000 0.334 45 Y C 0.809 176.711 175.900 0.004 0.000 1.094 45 Y CA -0.133 57.970 58.100 0.005 0.000 1.126 45 Y CB 2.788 41.267 38.460 0.031 0.000 1.217 45 Y HN 0.776 nan 8.280 nan 0.000 0.462 46 G N 1.477 110.378 108.800 0.169 0.000 2.696 46 G HA2 0.560 4.478 3.960 -0.071 0.000 0.295 46 G HA3 0.560 4.478 3.960 -0.071 0.000 0.295 46 G C -2.077 172.899 174.900 0.126 0.000 1.398 46 G CA -0.715 44.444 45.100 0.098 0.000 0.920 46 G HN 0.512 nan 8.290 nan 0.000 0.492 47 E N -1.117 119.151 120.200 0.113 0.000 2.393 47 E HA 0.665 4.973 4.350 -0.071 0.000 0.273 47 E C -0.820 175.827 176.600 0.079 0.000 0.918 47 E CA -0.895 55.587 56.400 0.136 0.000 0.773 47 E CB 2.496 32.322 29.700 0.210 0.000 1.275 47 E HN 0.947 nan 8.360 nan 0.000 0.451 48 C N 0.437 119.783 119.300 0.077 0.000 3.086 48 C HA 0.793 5.211 4.460 -0.071 0.000 0.311 48 C C -0.634 174.386 174.990 0.049 0.000 1.260 48 C CA -0.763 58.275 59.018 0.033 0.000 1.426 48 C CB 1.159 28.892 27.740 -0.011 0.000 1.826 48 C HN 0.503 nan 8.230 nan 0.000 0.474 49 S N 2.674 118.394 115.700 0.033 0.000 2.130 49 S HA 0.577 5.005 4.470 -0.071 0.000 0.165 49 S C -2.750 171.875 174.600 0.041 0.000 1.677 49 S CA -0.638 57.627 58.200 0.110 0.000 1.227 49 S CB -0.113 63.245 63.200 0.264 0.000 1.115 49 S HN 0.747 nan 8.310 nan 0.000 0.452 50 P HA 0.126 nan 4.420 nan 0.000 0.264 50 P C -1.039 176.344 177.300 0.140 0.000 1.193 50 P CA 0.239 63.287 63.100 -0.085 0.000 0.763 50 P CB 0.028 31.692 31.700 -0.060 0.000 0.810 51 F N 3.177 123.192 119.950 0.109 0.000 2.366 51 F HA 0.302 4.792 4.527 -0.062 0.000 0.366 51 F C 1.592 177.420 175.800 0.046 0.000 1.096 51 F CA -0.419 57.611 58.000 0.051 0.000 1.060 51 F CB 0.921 39.849 39.000 -0.121 0.000 1.282 51 F HN 0.272 nan 8.300 nan 0.000 0.450 52 M N 1.010 120.653 119.600 0.071 0.000 2.144 52 M HA -0.199 4.238 4.480 -0.071 0.000 0.260 52 M C 2.072 178.434 176.300 0.104 0.000 1.067 52 M CA 2.344 57.686 55.300 0.070 0.000 1.095 52 M CB -0.344 32.264 32.600 0.014 0.000 1.365 52 M HN 0.649 nan 8.290 nan 0.000 0.406 53 T N -2.577 112.065 114.554 0.146 0.000 3.148 53 T HA 0.177 4.484 4.350 -0.071 0.000 0.253 53 T C 1.351 176.134 174.700 0.138 0.000 1.134 53 T CA 0.379 62.564 62.100 0.141 0.000 1.051 53 T CB -0.140 68.818 68.868 0.150 0.000 0.959 53 T HN 0.383 nan 8.240 nan 0.000 0.525 54 I N -0.841 119.808 120.570 0.133 0.000 3.873 54 I HA 0.212 4.340 4.170 -0.071 0.000 0.284 54 I C 2.156 178.221 176.117 -0.087 0.000 1.186 54 I CA -0.088 61.213 61.300 0.001 0.000 1.362 54 I CB 0.087 38.056 38.000 -0.052 0.000 1.432 54 I HN 0.129 nan 8.210 nan 0.000 0.454 55 H N 1.196 120.254 119.070 -0.021 0.000 2.428 55 H HA 0.087 4.597 4.556 -0.076 0.000 0.296 55 H C 1.514 176.835 175.328 -0.012 0.000 1.062 55 H CA 1.206 57.219 56.048 -0.059 0.000 1.350 55 H CB 0.031 29.716 29.762 -0.128 0.000 1.403 55 H HN 0.474 nan 8.280 nan 0.000 0.533 56 G N 0.379 109.256 108.800 0.128 0.000 2.147 56 G HA2 -0.275 3.642 3.960 -0.071 0.000 0.244 56 G HA3 -0.275 3.642 3.960 -0.071 0.000 0.244 56 G C -0.257 174.690 174.900 0.078 0.000 1.005 56 G CA 0.421 45.574 45.100 0.089 0.000 0.713 56 G HN 0.496 nan 8.290 nan 0.000 0.515 57 E N -0.572 119.680 120.200 0.087 0.000 2.359 57 E HA 0.722 5.029 4.350 -0.071 0.000 0.266 57 E C -0.038 176.580 176.600 0.029 0.000 0.920 57 E CA -0.343 56.082 56.400 0.041 0.000 0.788 57 E CB 2.061 31.759 29.700 -0.003 0.000 1.279 57 E HN 0.526 nan 8.360 nan 0.000 0.438 58 S N 0.134 115.841 115.700 0.013 0.000 2.667 58 S HA 0.316 4.743 4.470 -0.071 0.000 0.292 58 S C 0.781 175.382 174.600 0.000 0.000 1.126 58 S CA -0.802 57.398 58.200 -0.001 0.000 0.881 58 S CB 1.392 64.589 63.200 -0.005 0.000 1.132 58 S HN 0.758 nan 8.310 nan 0.000 0.492 59 M N 0.814 120.408 119.600 -0.010 0.000 2.144 59 M HA -0.168 4.270 4.480 -0.071 0.000 0.260 59 M C 0.889 177.202 176.300 0.022 0.000 1.067 59 M CA 2.091 57.391 55.300 0.001 0.000 1.095 59 M CB -0.611 31.968 32.600 -0.036 0.000 1.365 59 M HN 0.760 nan 8.290 nan 0.000 0.406 60 D N -0.183 120.216 120.400 -0.002 0.000 2.097 60 D HA -0.151 4.447 4.640 -0.071 0.000 0.195 60 D C 2.005 178.344 176.300 0.064 0.000 0.989 60 D CA 2.296 56.307 54.000 0.019 0.000 0.827 60 D CB -0.612 40.183 40.800 -0.009 0.000 0.966 60 D HN 0.551 nan 8.370 nan 0.000 0.456 61 T N -0.334 114.245 114.554 0.042 0.000 2.777 61 T HA -0.038 4.270 4.350 -0.071 0.000 0.266 61 T C 2.182 176.902 174.700 0.035 0.000 1.040 61 T CA 1.620 63.743 62.100 0.038 0.000 1.141 61 T CB -0.400 68.489 68.868 0.035 0.000 0.868 61 T HN 0.087 nan 8.240 nan 0.000 0.444 62 A N 0.995 123.844 122.820 0.049 0.000 1.908 62 A HA 0.032 4.309 4.320 -0.071 0.000 0.218 62 A C 2.075 179.709 177.584 0.083 0.000 1.181 62 A CA 1.616 53.687 52.037 0.056 0.000 0.627 62 A CB -1.305 17.729 19.000 0.057 0.000 0.818 62 A HN 0.526 nan 8.150 nan 0.000 0.445 63 F N 0.611 120.533 119.950 -0.046 0.000 2.269 63 F HA -0.114 4.370 4.527 -0.072 0.000 0.301 63 F C 1.904 177.636 175.800 -0.115 0.000 1.082 63 F CA 1.431 59.395 58.000 -0.058 0.000 1.360 63 F CB -0.001 38.964 39.000 -0.058 0.000 1.041 63 F HN 0.203 nan 8.300 nan 0.000 0.512 64 I N -1.762 118.753 120.570 -0.091 0.000 2.429 64 I HA -0.150 3.978 4.170 -0.071 0.000 0.247 64 I C 2.210 177.931 176.117 -0.659 0.000 1.099 64 I CA 0.673 61.775 61.300 -0.331 0.000 1.422 64 I CB -0.975 36.898 38.000 -0.210 0.000 1.112 64 I HN -0.169 nan 8.210 nan 0.000 0.430 65 V N 1.961 121.625 119.914 -0.418 0.000 2.392 65 V HA -0.221 3.857 4.120 -0.071 0.000 0.249 65 V C 2.733 178.661 176.094 -0.276 0.000 1.059 65 V CA 2.223 64.318 62.300 -0.342 0.000 1.051 65 V CB -1.516 30.300 31.823 -0.011 0.000 0.658 65 V HN 0.583 nan 8.190 nan 0.000 0.455 66 G N -0.870 107.831 108.800 -0.166 0.000 2.469 66 G HA2 -0.300 3.617 3.960 -0.071 0.000 0.220 66 G HA3 -0.300 3.617 3.960 -0.071 0.000 0.220 66 G C 1.477 176.320 174.900 -0.095 0.000 1.136 66 G CA 0.930 46.033 45.100 0.005 0.000 0.759 66 G HN 0.579 nan 8.290 nan 0.000 0.562 67 Q N -0.759 118.870 119.800 -0.285 0.000 2.119 67 Q HA -0.110 4.188 4.340 -0.071 0.000 0.201 67 Q C 2.351 178.277 176.000 -0.124 0.000 0.972 67 Q CA 1.196 56.853 55.803 -0.245 0.000 0.847 67 Q CB -0.260 28.274 28.738 -0.340 0.000 0.903 67 Q HN 0.607 nan 8.270 nan 0.000 0.433 68 Y N 0.889 121.125 120.300 -0.107 0.000 2.128 68 Y HA -0.216 4.290 4.550 -0.072 0.000 0.284 68 Y C 2.091 177.894 175.900 -0.163 0.000 1.154 68 Y CA 0.748 58.782 58.100 -0.109 0.000 1.149 68 Y CB -0.811 37.594 38.460 -0.092 0.000 0.976 68 Y HN 0.072 nan 8.280 nan 0.000 0.505 69 L N -0.742 120.408 121.223 -0.121 0.000 2.005 69 L HA -0.193 4.105 4.340 -0.071 0.000 0.207 69 L C 2.751 179.411 176.870 -0.351 0.000 1.072 69 L CA 1.136 55.753 54.840 -0.372 0.000 0.744 69 L CB -1.150 40.408 42.059 -0.834 0.000 0.895 69 L HN 0.196 nan 8.230 nan 0.000 0.433 70 A N 0.461 123.131 122.820 -0.250 0.000 1.884 70 A HA -0.332 3.945 4.320 -0.071 0.000 0.219 70 A C 2.313 179.891 177.584 -0.010 0.000 1.197 70 A CA 2.468 54.514 52.037 0.014 0.000 0.637 70 A CB -0.613 18.465 19.000 0.130 0.000 0.827 70 A HN 0.257 nan 8.150 nan 0.000 0.450 71 K N -0.835 119.554 120.400 -0.019 0.000 2.059 71 K HA -0.139 4.138 4.320 -0.071 0.000 0.212 71 K C 1.942 178.529 176.600 -0.021 0.000 1.050 71 K CA 1.731 58.012 56.287 -0.009 0.000 0.927 71 K CB -0.732 31.773 32.500 0.009 0.000 0.714 71 K HN 0.452 nan 8.250 nan 0.000 0.447 72 G N -0.196 108.579 108.800 -0.042 0.000 2.422 72 G HA2 -0.168 3.750 3.960 -0.071 0.000 0.218 72 G HA3 -0.168 3.750 3.960 -0.071 0.000 0.218 72 G C 1.320 176.194 174.900 -0.043 0.000 1.140 72 G CA 0.607 45.679 45.100 -0.047 0.000 0.775 72 G HN 0.235 nan 8.290 nan 0.000 0.545 73 L N 0.792 121.989 121.223 -0.044 0.000 2.418 73 L HA 0.185 4.483 4.340 -0.071 0.000 0.218 73 L C 0.571 177.443 176.870 0.005 0.000 1.125 73 L CA -0.341 54.490 54.840 -0.015 0.000 0.835 73 L CB -0.164 41.902 42.059 0.012 0.000 0.953 73 L HN 0.062 nan 8.230 nan 0.000 0.454 74 I N 1.264 121.838 120.570 0.006 0.000 2.668 74 I HA 0.002 4.130 4.170 -0.071 0.000 0.285 74 I C 1.452 177.567 176.117 -0.003 0.000 1.168 74 I CA 1.242 62.547 61.300 0.008 0.000 1.424 74 I CB -0.176 37.827 38.000 0.005 0.000 1.377 74 I HN 0.390 nan 8.210 nan 0.000 0.560 75 G N 4.500 113.298 108.800 -0.003 0.000 2.213 75 G HA2 -0.242 3.676 3.960 -0.071 0.000 0.236 75 G HA3 -0.242 3.676 3.960 -0.071 0.000 0.236 75 G C 0.420 175.311 174.900 -0.015 0.000 0.991 75 G CA 0.268 45.362 45.100 -0.009 0.000 0.629 75 G HN 0.822 nan 8.290 nan 0.000 0.517 76 T N -1.325 113.219 114.554 -0.016 0.000 2.824 76 T HA 0.646 4.953 4.350 -0.071 0.000 0.277 76 T C 0.490 175.170 174.700 -0.033 0.000 0.975 76 T CA 0.606 62.691 62.100 -0.024 0.000 0.966 76 T CB 1.820 70.674 68.868 -0.023 0.000 1.054 76 T HN 1.063 nan 8.240 nan 0.000 0.533 77 S N -0.338 115.335 115.700 -0.045 0.000 2.430 77 S HA 0.216 4.644 4.470 -0.071 0.000 0.289 77 S C 1.635 176.188 174.600 -0.078 0.000 1.143 77 S CA -0.690 57.469 58.200 -0.068 0.000 1.067 77 S CB -0.703 62.452 63.200 -0.076 0.000 0.964 77 S HN 0.964 nan 8.310 nan 0.000 0.485 78 C N 5.251 124.497 119.300 -0.090 0.000 2.413 78 C HA 0.061 4.479 4.460 -0.071 0.000 0.292 78 C C 1.969 176.879 174.990 -0.134 0.000 1.435 78 C CA 0.120 59.080 59.018 -0.096 0.000 1.791 78 C CB -1.852 25.830 27.740 -0.097 0.000 1.784 78 C HN 0.859 nan 8.230 nan 0.000 0.548 79 L N 0.500 121.632 121.223 -0.152 0.000 2.341 79 L HA 0.083 4.381 4.340 -0.071 0.000 0.214 79 L C 0.720 177.528 176.870 -0.104 0.000 1.115 79 L CA 0.800 55.550 54.840 -0.150 0.000 0.820 79 L CB -0.506 41.440 42.059 -0.188 0.000 0.944 79 L HN 0.231 nan 8.230 nan 0.000 0.452 80 D N 1.009 121.355 120.400 -0.089 0.000 2.688 80 D HA 0.103 4.701 4.640 -0.071 0.000 0.228 80 D C 1.525 177.781 176.300 -0.074 0.000 1.116 80 D CA 0.210 54.170 54.000 -0.066 0.000 1.023 80 D CB 0.307 41.077 40.800 -0.050 0.000 1.100 80 D HN 0.238 nan 8.370 nan 0.000 0.487 81 I N -0.197 120.307 120.570 -0.110 0.000 2.163 81 I HA -0.282 3.846 4.170 -0.071 0.000 0.243 81 I C 2.257 178.335 176.117 -0.065 0.000 1.085 81 I CA 0.827 62.039 61.300 -0.146 0.000 1.347 81 I CB -0.052 37.745 38.000 -0.339 0.000 1.044 81 I HN 0.110 nan 8.210 nan 0.000 0.408 82 V N 0.287 120.179 119.914 -0.037 0.000 2.295 82 V HA -0.305 3.773 4.120 -0.071 0.000 0.246 82 V C 2.696 178.789 176.094 -0.003 0.000 1.049 82 V CA 2.265 64.564 62.300 -0.002 0.000 1.024 82 V CB -0.574 31.253 31.823 0.007 0.000 0.648 82 V HN 0.522 nan 8.190 nan 0.000 0.447 83 S N 0.560 116.253 115.700 -0.013 0.000 2.374 83 S HA -0.260 4.167 4.470 -0.071 0.000 0.227 83 S C 1.862 176.453 174.600 -0.015 0.000 1.037 83 S CA 2.199 60.391 58.200 -0.013 0.000 1.024 83 S CB -0.464 62.725 63.200 -0.019 0.000 0.861 83 S HN 0.658 nan 8.310 nan 0.000 0.456 84 N N 1.005 119.692 118.700 -0.021 0.000 2.250 84 N HA 0.094 4.792 4.740 -0.071 0.000 0.181 84 N C 1.967 177.469 175.510 -0.013 0.000 1.017 84 N CA 1.269 54.307 53.050 -0.021 0.000 0.866 84 N CB -0.827 37.647 38.487 -0.022 0.000 0.985 84 N HN 0.403 nan 8.380 nan 0.000 0.429 85 S N 1.176 116.878 115.700 0.002 0.000 2.370 85 S HA -0.077 4.350 4.470 -0.071 0.000 0.226 85 S C 2.006 176.614 174.600 0.012 0.000 1.033 85 S CA 0.675 58.886 58.200 0.019 0.000 1.011 85 S CB -0.278 62.948 63.200 0.043 0.000 0.852 85 S HN 0.222 nan 8.310 nan 0.000 0.457 86 L N 0.726 121.955 121.223 0.011 0.000 2.093 86 L HA -0.035 4.263 4.340 -0.071 0.000 0.208 86 L C 2.176 179.046 176.870 0.001 0.000 1.085 86 L CA 0.818 55.666 54.840 0.014 0.000 0.755 86 L CB -0.274 41.794 42.059 0.015 0.000 0.904 86 L HN 0.260 nan 8.230 nan 0.000 0.435 87 L N -0.737 120.479 121.223 -0.012 0.000 2.046 87 L HA -0.224 4.074 4.340 -0.071 0.000 0.208 87 L C 2.298 179.146 176.870 -0.038 0.000 1.077 87 L CA 1.871 56.696 54.840 -0.025 0.000 0.747 87 L CB -0.412 41.627 42.059 -0.032 0.000 0.896 87 L HN 0.250 nan 8.230 nan 0.000 0.432 88 M N -1.168 118.403 119.600 -0.049 0.000 2.132 88 M HA -0.172 4.265 4.480 -0.071 0.000 0.263 88 M C 1.741 178.019 176.300 -0.036 0.000 1.065 88 M CA 1.607 56.863 55.300 -0.073 0.000 1.122 88 M CB -0.657 31.881 32.600 -0.103 0.000 1.365 88 M HN 0.167 nan 8.290 nan 0.000 0.411 89 D N 0.901 121.295 120.400 -0.010 0.000 2.178 89 D HA -0.081 4.516 4.640 -0.071 0.000 0.201 89 D C 1.968 178.285 176.300 0.029 0.000 0.980 89 D CA 1.489 55.500 54.000 0.018 0.000 0.842 89 D CB -0.149 40.673 40.800 0.036 0.000 0.948 89 D HN 0.347 nan 8.370 nan 0.000 0.472 90 A N 0.182 123.008 122.820 0.010 0.000 2.067 90 A HA -0.055 4.222 4.320 -0.071 0.000 0.219 90 A C 2.273 179.852 177.584 -0.009 0.000 1.158 90 A CA 0.545 52.585 52.037 0.004 0.000 0.661 90 A CB -0.423 18.574 19.000 -0.005 0.000 0.801 90 A HN 0.191 nan 8.150 nan 0.000 0.452 91 I N -1.562 118.997 120.570 -0.020 0.000 2.333 91 I HA 0.162 4.290 4.170 -0.071 0.000 0.246 91 I C 0.729 176.829 176.117 -0.028 0.000 1.106 91 I CA 0.990 62.267 61.300 -0.038 0.000 1.411 91 I CB 0.241 38.213 38.000 -0.046 0.000 1.082 91 I HN 0.295 nan 8.210 nan 0.000 0.420 92 I N -1.225 119.350 120.570 0.008 0.000 2.743 92 I HA 0.180 4.308 4.170 -0.071 0.000 0.292 92 I C -1.216 174.955 176.117 0.091 0.000 1.343 92 I CA -0.797 60.529 61.300 0.044 0.000 1.038 92 I CB 2.058 40.089 38.000 0.052 0.000 1.311 92 I HN -0.109 nan 8.210 nan 0.000 0.426 93 Y N 7.310 127.607 120.300 -0.006 0.000 2.314 93 Y HA 0.570 5.081 4.550 -0.066 0.000 0.334 93 Y C 1.009 176.919 175.900 0.016 0.000 1.266 93 Y CA 1.536 59.637 58.100 0.001 0.000 1.391 93 Y CB 0.994 39.450 38.460 -0.006 0.000 1.306 93 Y HN 0.915 nan 8.280 nan 0.000 0.558 94 G N 3.576 111.867 108.800 -0.849 0.000 2.611 94 G HA2 -0.405 3.512 3.960 -0.071 0.000 0.301 94 G HA3 -0.405 3.512 3.960 -0.071 0.000 0.301 94 G C 0.233 175.012 174.900 -0.201 0.000 1.233 94 G CA 0.350 45.112 45.100 -0.562 0.000 0.993 94 G HN 1.269 nan 8.290 nan 0.000 0.553 95 N N -0.550 118.090 118.700 -0.099 0.000 2.716 95 N HA -0.219 4.479 4.740 -0.071 0.000 0.250 95 N C 1.506 176.994 175.510 -0.035 0.000 1.033 95 N CA 1.177 54.205 53.050 -0.037 0.000 0.727 95 N CB -0.960 37.525 38.487 -0.004 0.000 0.950 95 N HN 0.682 nan 8.380 nan 0.000 0.541 96 S N -0.303 115.374 115.700 -0.037 0.000 2.383 96 S HA -0.185 4.243 4.470 -0.071 0.000 0.229 96 S C 2.146 176.741 174.600 -0.008 0.000 1.030 96 S CA 1.189 59.385 58.200 -0.008 0.000 1.002 96 S CB -0.118 63.093 63.200 0.018 0.000 0.829 96 S HN 0.749 nan 8.310 nan 0.000 0.467 97 C N 1.324 120.577 119.300 -0.078 0.000 2.418 97 C HA -0.114 4.304 4.460 -0.071 0.000 0.280 97 C C 2.443 177.385 174.990 -0.080 0.000 1.223 97 C CA 1.070 59.958 59.018 -0.218 0.000 1.736 97 C CB -1.252 26.135 27.740 -0.588 0.000 2.056 97 C HN 0.559 nan 8.230 nan 0.000 0.459 98 I N 1.285 121.838 120.570 -0.028 0.000 2.163 98 I HA -0.167 3.961 4.170 -0.071 0.000 0.243 98 I C 2.447 178.677 176.117 0.189 0.000 1.085 98 I CA 1.824 63.175 61.300 0.084 0.000 1.347 98 I CB -0.748 37.310 38.000 0.098 0.000 1.044 98 I HN 0.356 nan 8.210 nan 0.000 0.408 99 K N 0.311 120.780 120.400 0.116 0.000 2.059 99 K HA -0.258 4.019 4.320 -0.071 0.000 0.212 99 K C 2.278 178.984 176.600 0.176 0.000 1.050 99 K CA 2.237 58.600 56.287 0.128 0.000 0.927 99 K CB -0.517 32.008 32.500 0.042 0.000 0.714 99 K HN 0.610 nan 8.250 nan 0.000 0.447 100 S N 0.734 116.503 115.700 0.115 0.000 2.383 100 S HA -0.193 4.235 4.470 -0.071 0.000 0.229 100 S C 2.210 176.883 174.600 0.122 0.000 1.030 100 S CA 1.178 59.442 58.200 0.108 0.000 1.002 100 S CB -0.380 62.861 63.200 0.068 0.000 0.829 100 S HN 0.338 nan 8.310 nan 0.000 0.467 101 A N 1.099 123.989 122.820 0.118 0.000 1.877 101 A HA 0.091 4.369 4.320 -0.071 0.000 0.216 101 A C 1.951 179.552 177.584 0.030 0.000 1.186 101 A CA 1.483 53.555 52.037 0.059 0.000 0.620 101 A CB -1.184 17.823 19.000 0.011 0.000 0.822 101 A HN 0.561 nan 8.150 nan 0.000 0.443 102 F N -0.017 119.959 119.950 0.043 0.000 2.134 102 F HA -0.182 4.300 4.527 -0.075 0.000 0.299 102 F C 2.291 178.123 175.800 0.052 0.000 1.097 102 F CA 1.762 59.784 58.000 0.036 0.000 1.264 102 F CB -0.540 38.471 39.000 0.017 0.000 1.001 102 F HN 0.344 nan 8.300 nan 0.000 0.479 103 N N 0.821 119.676 118.700 0.259 0.000 2.069 103 N HA -0.191 4.507 4.740 -0.071 0.000 0.191 103 N C 1.786 177.455 175.510 0.264 0.000 1.031 103 N CA 1.586 54.774 53.050 0.229 0.000 0.852 103 N CB -0.311 38.308 38.487 0.221 0.000 1.018 103 N HN 0.197 nan 8.380 nan 0.000 0.423 104 I N 0.349 121.038 120.570 0.198 0.000 2.151 104 I HA -0.318 3.809 4.170 -0.071 0.000 0.243 104 I C 2.352 178.556 176.117 0.146 0.000 1.080 104 I CA 1.330 62.731 61.300 0.168 0.000 1.339 104 I CB -0.526 37.528 38.000 0.090 0.000 1.039 104 I HN 0.261 nan 8.210 nan 0.000 0.409 105 A N 0.898 123.768 122.820 0.084 0.000 1.908 105 A HA -0.180 4.098 4.320 -0.071 0.000 0.218 105 A C 2.313 179.913 177.584 0.026 0.000 1.181 105 A CA 1.487 53.543 52.037 0.032 0.000 0.627 105 A CB -0.908 18.062 19.000 -0.051 0.000 0.818 105 A HN 0.401 nan 8.150 nan 0.000 0.445 106 L N -2.321 118.928 121.223 0.043 0.000 2.042 106 L HA -0.247 4.051 4.340 -0.071 0.000 0.210 106 L C 2.596 179.418 176.870 -0.081 0.000 1.076 106 L CA 1.694 56.517 54.840 -0.028 0.000 0.749 106 L CB -0.695 41.337 42.059 -0.044 0.000 0.893 106 L HN 0.459 nan 8.230 nan 0.000 0.432 107 Y N -0.032 120.262 120.300 -0.009 0.000 2.242 107 Y HA -0.275 4.238 4.550 -0.061 0.000 0.291 107 Y C 2.451 178.261 175.900 -0.150 0.000 1.137 107 Y CA 1.643 59.721 58.100 -0.037 0.000 1.181 107 Y CB -0.335 38.150 38.460 0.041 0.000 0.989 107 Y HN 0.252 nan 8.280 nan 0.000 0.527 108 D N -0.013 120.419 120.400 0.053 0.000 2.103 108 D HA -0.183 4.415 4.640 -0.071 0.000 0.190 108 D C 2.112 178.367 176.300 -0.076 0.000 0.997 108 D CA 1.251 55.237 54.000 -0.022 0.000 0.833 108 D CB -0.248 40.568 40.800 0.026 0.000 0.961 108 D HN 0.064 nan 8.370 nan 0.000 0.447 109 L N 0.942 122.125 121.223 -0.066 0.000 1.997 109 L HA -0.170 4.127 4.340 -0.071 0.000 0.216 109 L C 2.648 179.424 176.870 -0.156 0.000 1.074 109 L CA 2.002 56.795 54.840 -0.078 0.000 0.763 109 L CB -1.743 40.264 42.059 -0.086 0.000 0.890 109 L HN 0.126 nan 8.230 nan 0.000 0.434 110 A N -0.703 121.961 122.820 -0.259 0.000 1.892 110 A HA -0.214 4.064 4.320 -0.071 0.000 0.218 110 A C 2.477 179.624 177.584 -0.729 0.000 1.188 110 A CA 2.369 54.150 52.037 -0.426 0.000 0.631 110 A CB -0.899 17.826 19.000 -0.459 0.000 0.822 110 A HN 0.449 nan 8.150 nan 0.000 0.447 111 A N -1.093 121.197 122.820 -0.884 0.000 1.933 111 A HA -0.196 4.082 4.320 -0.071 0.000 0.218 111 A C 2.113 179.523 177.584 -0.290 0.000 1.175 111 A CA 1.639 53.218 52.037 -0.762 0.000 0.628 111 A CB -0.560 18.162 19.000 -0.464 0.000 0.814 111 A HN 0.668 nan 8.150 nan 0.000 0.444 112 Q N -1.633 118.071 119.800 -0.160 0.000 2.124 112 Q HA -0.246 4.051 4.340 -0.071 0.000 0.202 112 Q C 2.021 178.037 176.000 0.027 0.000 0.977 112 Q CA 1.811 57.610 55.803 -0.007 0.000 0.850 112 Q CB -0.291 28.516 28.738 0.115 0.000 0.901 112 Q HN 0.939 nan 8.270 nan 0.000 0.429 113 H N -0.287 118.709 119.070 -0.123 0.000 2.423 113 H HA 0.018 4.532 4.556 -0.071 0.000 0.297 113 H C 1.511 176.800 175.328 -0.063 0.000 1.075 113 H CA 1.468 57.443 56.048 -0.121 0.000 1.342 113 H CB 0.132 29.791 29.762 -0.171 0.000 1.395 113 H HN 0.235 nan 8.280 nan 0.000 0.530 114 A N -0.608 122.165 122.820 -0.079 0.000 2.218 114 A HA 0.306 4.584 4.320 -0.071 0.000 0.209 114 A C 1.814 179.376 177.584 -0.037 0.000 1.168 114 A CA 0.658 52.677 52.037 -0.029 0.000 0.804 114 A CB -0.614 18.482 19.000 0.159 0.000 0.834 114 A HN 0.705 nan 8.150 nan 0.000 0.482 115 G N -0.830 107.939 108.800 -0.052 0.000 2.221 115 G HA2 -0.201 3.717 3.960 -0.071 0.000 0.265 115 G HA3 -0.201 3.717 3.960 -0.071 0.000 0.265 115 G C -0.165 174.723 174.900 -0.021 0.000 1.041 115 G CA 0.621 45.702 45.100 -0.032 0.000 0.807 115 G HN 0.507 nan 8.290 nan 0.000 0.502 116 L N 0.213 121.421 121.223 -0.025 0.000 2.354 116 L HA 0.600 4.898 4.340 -0.071 0.000 0.264 116 L C -1.940 174.890 176.870 -0.067 0.000 1.008 116 L CA -2.773 52.048 54.840 -0.032 0.000 0.819 116 L CB 2.553 44.629 42.059 0.028 0.000 1.339 116 L HN -0.113 nan 8.230 nan 0.000 0.420 117 P HA -0.000 nan 4.420 nan 0.000 0.269 117 P C 0.858 178.062 177.300 -0.160 0.000 1.215 117 P CA -0.190 62.861 63.100 -0.082 0.000 0.780 117 P CB 1.232 32.922 31.700 -0.017 0.000 0.898 118 L N 2.559 123.600 121.223 -0.302 0.000 2.013 118 L HA -0.266 4.032 4.340 -0.071 0.000 0.212 118 L C 2.648 179.534 176.870 0.026 0.000 1.073 118 L CA 2.251 56.927 54.840 -0.273 0.000 0.753 118 L CB -0.811 40.813 42.059 -0.725 0.000 0.890 118 L HN 0.456 nan 8.230 nan 0.000 0.432 119 Y N -1.157 119.303 120.300 0.267 0.000 2.181 119 Y HA -0.138 4.367 4.550 -0.075 0.000 0.288 119 Y C 2.360 178.358 175.900 0.164 0.000 1.146 119 Y CA 1.043 59.307 58.100 0.274 0.000 1.164 119 Y CB -1.193 37.454 38.460 0.311 0.000 0.982 119 Y HN 0.085 nan 8.280 nan 0.000 0.515 120 A N 0.527 123.002 122.820 -0.575 0.000 1.930 120 A HA -0.125 4.153 4.320 -0.071 0.000 0.217 120 A C 2.149 179.703 177.584 -0.050 0.000 1.175 120 A CA 1.277 53.117 52.037 -0.329 0.000 0.627 120 A CB -1.457 17.259 19.000 -0.474 0.000 0.815 120 A HN 0.631 nan 8.150 nan 0.000 0.443 121 F N 0.413 120.285 119.950 -0.131 0.000 2.269 121 F HA -0.028 4.455 4.527 -0.073 0.000 0.301 121 F C 1.463 177.273 175.800 0.016 0.000 1.082 121 F CA 1.237 59.215 58.000 -0.036 0.000 1.360 121 F CB -0.053 38.940 39.000 -0.011 0.000 1.041 121 F HN 0.116 nan 8.300 nan 0.000 0.512 122 L N -0.429 120.794 121.223 -0.001 0.000 2.592 122 L HA 0.264 4.562 4.340 -0.071 0.000 0.227 122 L C 1.613 178.454 176.870 -0.048 0.000 1.127 122 L CA 0.587 55.392 54.840 -0.059 0.000 0.884 122 L CB -0.725 41.349 42.059 0.026 0.000 1.065 122 L HN 0.362 nan 8.230 nan 0.000 0.457 123 G N 0.039 108.817 108.800 -0.036 0.000 2.132 123 G HA2 -0.208 3.710 3.960 -0.071 0.000 0.234 123 G HA3 -0.208 3.710 3.960 -0.071 0.000 0.234 123 G C 0.453 175.385 174.900 0.053 0.000 0.989 123 G CA -0.109 44.986 45.100 -0.009 0.000 0.676 123 G HN 0.503 nan 8.290 nan 0.000 0.522 124 G N -0.507 108.367 108.800 0.123 0.000 2.535 124 G HA2 0.809 4.726 3.960 -0.071 0.000 0.303 124 G HA3 0.809 4.726 3.960 -0.071 0.000 0.303 124 G C -0.152 174.917 174.900 0.282 0.000 1.237 124 G CA -0.086 45.129 45.100 0.192 0.000 0.986 124 G HN 0.929 nan 8.290 nan 0.000 0.494 125 K N -0.646 119.896 120.400 0.236 0.000 2.575 125 K HA 0.360 4.637 4.320 -0.071 0.000 0.279 125 K C -1.332 175.293 176.600 0.043 0.000 0.969 125 K CA -1.012 55.409 56.287 0.223 0.000 0.868 125 K CB 2.120 34.704 32.500 0.139 0.000 1.457 125 K HN 0.297 nan 8.250 nan 0.000 0.426 126 K N 1.960 122.349 120.400 -0.019 0.000 2.142 126 K HA 0.054 4.332 4.320 -0.071 0.000 0.250 126 K C -0.752 175.814 176.600 -0.057 0.000 1.148 126 K CA -0.031 56.178 56.287 -0.131 0.000 1.040 126 K CB -0.068 32.325 32.500 -0.179 0.000 1.569 126 K HN 0.590 nan 8.250 nan 0.000 0.361 127 D N 1.365 121.741 120.400 -0.040 0.000 2.535 127 D HA 0.016 4.614 4.640 -0.071 0.000 0.229 127 D C -0.327 175.958 176.300 -0.026 0.000 1.238 127 D CA -0.399 53.589 54.000 -0.021 0.000 0.824 127 D CB 0.241 41.041 40.800 0.001 0.000 1.045 127 D HN 0.325 nan 8.370 nan 0.000 0.500 128 K N -0.033 120.339 120.400 -0.047 0.000 2.579 128 K HA 0.478 4.756 4.320 -0.071 0.000 0.284 128 K C -0.786 175.763 176.600 -0.084 0.000 0.990 128 K CA -1.202 55.059 56.287 -0.042 0.000 0.880 128 K CB 1.435 33.932 32.500 -0.006 0.000 1.488 128 K HN 0.049 nan 8.250 nan 0.000 0.425 129 I N -0.435 120.087 120.570 -0.081 0.000 2.371 129 I HA 0.415 4.542 4.170 -0.071 0.000 0.290 129 I C -0.543 175.436 176.117 -0.231 0.000 1.028 129 I CA -0.835 60.387 61.300 -0.130 0.000 1.345 129 I CB 0.573 38.521 38.000 -0.088 0.000 1.407 129 I HN 0.465 nan 8.210 nan 0.000 0.501 130 I N 6.044 126.383 120.570 -0.385 0.000 2.312 130 I HA 0.252 4.380 4.170 -0.071 0.000 0.291 130 I C -0.035 175.782 176.117 -0.499 0.000 1.031 130 I CA 0.021 60.840 61.300 -0.800 0.000 1.293 130 I CB 1.077 38.622 38.000 -0.759 0.000 1.403 130 I HN 0.709 nan 8.210 nan 0.000 0.484 131 Q N 5.236 124.804 119.800 -0.386 0.000 2.327 131 Q HA 0.305 4.602 4.340 -0.071 0.000 0.270 131 Q C -0.668 175.361 176.000 0.048 0.000 1.022 131 Q CA -0.485 55.272 55.803 -0.076 0.000 0.773 131 Q CB 2.019 30.773 28.738 0.027 0.000 1.251 131 Q HN 0.618 nan 8.270 nan 0.000 0.457 132 T N 2.450 117.048 114.554 0.073 0.000 2.909 132 T HA 0.209 4.516 4.350 -0.071 0.000 0.289 132 T C -0.229 174.586 174.700 0.192 0.000 1.005 132 T CA -0.461 61.706 62.100 0.112 0.000 1.084 132 T CB 0.533 69.506 68.868 0.174 0.000 0.975 132 T HN 0.771 nan 8.240 nan 0.000 0.509 133 D N 1.650 122.113 120.400 0.105 0.000 2.447 133 D HA 0.283 4.881 4.640 -0.071 0.000 0.265 133 D C -0.927 175.361 176.300 -0.020 0.000 1.250 133 D CA -0.246 53.801 54.000 0.079 0.000 1.046 133 D CB 0.246 41.062 40.800 0.028 0.000 1.095 133 D HN 0.585 nan 8.370 nan 0.000 0.555 134 Y N -1.965 118.188 120.300 -0.245 0.000 2.492 134 Y HA 0.395 4.904 4.550 -0.068 0.000 0.346 134 Y C -0.900 174.897 175.900 -0.172 0.000 0.997 134 Y CA -0.818 57.054 58.100 -0.379 0.000 1.025 134 Y CB 2.390 40.334 38.460 -0.860 0.000 1.263 134 Y HN 0.355 nan 8.280 nan 0.000 0.454 135 T N 4.784 119.207 114.554 -0.219 0.000 2.799 135 T HA 0.393 4.701 4.350 -0.071 0.000 0.286 135 T C -0.902 173.853 174.700 0.091 0.000 0.973 135 T CA -0.501 61.581 62.100 -0.031 0.000 1.035 135 T CB 0.764 69.644 68.868 0.021 0.000 0.932 135 T HN 0.367 nan 8.240 nan 0.000 0.469 136 V N 4.115 124.066 119.914 0.061 0.000 2.348 136 V HA 0.221 4.299 4.120 -0.071 0.000 0.270 136 V C 0.724 176.802 176.094 -0.028 0.000 1.037 136 V CA -0.626 61.702 62.300 0.046 0.000 0.872 136 V CB 0.936 32.776 31.823 0.028 0.000 1.002 136 V HN 0.975 nan 8.190 nan 0.000 0.464 137 S N 4.596 120.267 115.700 -0.048 0.000 2.566 137 S HA 0.242 4.670 4.470 -0.071 0.000 0.280 137 S C 0.176 174.710 174.600 -0.110 0.000 1.343 137 S CA -0.180 57.926 58.200 -0.155 0.000 1.036 137 S CB 0.509 63.623 63.200 -0.142 0.000 0.866 137 S HN 0.673 nan 8.310 nan 0.000 0.526 138 I N 2.816 123.303 120.570 -0.139 0.000 2.436 138 I HA 0.132 4.260 4.170 -0.071 0.000 0.289 138 I C 0.075 176.156 176.117 -0.061 0.000 1.083 138 I CA 0.571 61.817 61.300 -0.091 0.000 1.372 138 I CB -0.079 37.862 38.000 -0.099 0.000 1.408 138 I HN 0.560 nan 8.210 nan 0.000 0.516 139 D N 5.624 126.000 120.400 -0.039 0.000 2.895 139 D HA 0.145 4.742 4.640 -0.071 0.000 0.320 139 D C -1.039 175.250 176.300 -0.018 0.000 1.249 139 D CA -0.467 53.520 54.000 -0.022 0.000 0.997 139 D CB 1.359 42.152 40.800 -0.011 0.000 1.430 139 D HN 0.399 nan 8.370 nan 0.000 0.558 140 E N 1.062 121.258 120.200 -0.006 0.000 2.414 140 E HA 0.049 4.357 4.350 -0.071 0.000 0.263 140 E C -1.792 174.790 176.600 -0.029 0.000 1.000 140 E CA -0.993 55.401 56.400 -0.010 0.000 0.914 140 E CB 1.320 31.031 29.700 0.019 0.000 0.948 140 E HN 0.027 nan 8.360 nan 0.000 0.444 141 P HA -0.168 nan 4.420 nan 0.000 0.216 141 P C 0.869 178.091 177.300 -0.129 0.000 1.150 141 P CA 1.239 64.256 63.100 -0.137 0.000 0.843 141 P CB 0.087 31.655 31.700 -0.220 0.000 0.787 142 H N -0.634 118.433 119.070 -0.005 0.000 2.321 142 H HA -0.065 4.449 4.556 -0.070 0.000 0.300 142 H C 2.015 177.342 175.328 -0.001 0.000 1.087 142 H CA 1.183 57.229 56.048 -0.003 0.000 1.319 142 H CB -0.571 29.190 29.762 -0.000 0.000 1.379 142 H HN 0.016 nan 8.280 nan 0.000 0.501 143 K N 1.074 121.546 120.400 0.120 0.000 2.044 143 K HA -0.129 4.148 4.320 -0.071 0.000 0.210 143 K C 2.277 178.902 176.600 0.041 0.000 1.049 143 K CA 1.177 57.503 56.287 0.065 0.000 0.927 143 K CB -0.333 32.194 32.500 0.044 0.000 0.713 143 K HN 0.291 nan 8.250 nan 0.000 0.443 144 M N -0.396 119.216 119.600 0.021 0.000 2.117 144 M HA -0.147 4.290 4.480 -0.071 0.000 0.262 144 M C 2.322 178.629 176.300 0.013 0.000 1.065 144 M CA 1.666 56.969 55.300 0.007 0.000 1.114 144 M CB -0.339 32.250 32.600 -0.018 0.000 1.361 144 M HN 0.132 nan 8.290 nan 0.000 0.408 145 A N 0.516 123.347 122.820 0.018 0.000 1.902 145 A HA -0.072 4.206 4.320 -0.071 0.000 0.217 145 A C 2.382 179.988 177.584 0.036 0.000 1.181 145 A CA 1.941 53.994 52.037 0.027 0.000 0.623 145 A CB -0.943 18.083 19.000 0.043 0.000 0.818 145 A HN 0.497 nan 8.150 nan 0.000 0.443 146 A N 0.195 123.042 122.820 0.046 0.000 1.883 146 A HA -0.221 4.057 4.320 -0.071 0.000 0.217 146 A C 1.784 179.383 177.584 0.025 0.000 1.186 146 A CA 1.989 54.047 52.037 0.036 0.000 0.624 146 A CB -0.668 18.355 19.000 0.038 0.000 0.822 146 A HN 0.469 nan 8.150 nan 0.000 0.444 147 D N 0.046 120.463 120.400 0.028 0.000 2.117 147 D HA -0.061 4.537 4.640 -0.071 0.000 0.197 147 D C 2.233 178.544 176.300 0.019 0.000 0.987 147 D CA 1.525 55.540 54.000 0.026 0.000 0.829 147 D CB -0.511 40.313 40.800 0.041 0.000 0.961 147 D HN 0.433 nan 8.370 nan 0.000 0.460 148 A N 0.687 123.521 122.820 0.023 0.000 1.908 148 A HA -0.156 4.122 4.320 -0.071 0.000 0.218 148 A C 2.553 180.149 177.584 0.021 0.000 1.181 148 A CA 1.365 53.416 52.037 0.023 0.000 0.627 148 A CB -0.789 18.223 19.000 0.020 0.000 0.818 148 A HN 0.145 nan 8.150 nan 0.000 0.445 149 V N -0.206 119.719 119.914 0.019 0.000 2.233 149 V HA -0.318 3.760 4.120 -0.071 0.000 0.247 149 V C 2.741 178.841 176.094 0.010 0.000 1.050 149 V CA 2.436 64.746 62.300 0.017 0.000 1.010 149 V CB -0.883 30.950 31.823 0.017 0.000 0.637 149 V HN 0.698 nan 8.190 nan 0.000 0.444 150 Q N 0.028 119.829 119.800 0.002 0.000 2.173 150 Q HA -0.221 4.077 4.340 -0.071 0.000 0.208 150 Q C 1.876 177.863 176.000 -0.022 0.000 0.989 150 Q CA 2.138 57.934 55.803 -0.012 0.000 0.872 150 Q CB -0.546 28.181 28.738 -0.018 0.000 0.909 150 Q HN 0.691 nan 8.270 nan 0.000 0.420 151 I N -0.142 120.410 120.570 -0.030 0.000 2.252 151 I HA -0.257 3.870 4.170 -0.071 0.000 0.245 151 I C 2.430 178.603 176.117 0.094 0.000 1.102 151 I CA 1.356 62.640 61.300 -0.027 0.000 1.385 151 I CB -0.349 37.609 38.000 -0.070 0.000 1.064 151 I HN 0.235 nan 8.210 nan 0.000 0.414 152 K N 1.342 121.779 120.400 0.062 0.000 2.097 152 K HA -0.217 4.060 4.320 -0.071 0.000 0.205 152 K C 2.190 178.809 176.600 0.032 0.000 1.050 152 K CA 1.385 57.709 56.287 0.062 0.000 0.938 152 K CB 0.021 32.546 32.500 0.042 0.000 0.718 152 K HN 0.133 nan 8.250 nan 0.000 0.442 153 K N 0.412 120.822 120.400 0.016 0.000 2.057 153 K HA -0.103 4.174 4.320 -0.071 0.000 0.207 153 K C 1.546 178.133 176.600 -0.020 0.000 1.049 153 K CA 1.400 57.685 56.287 -0.004 0.000 0.931 153 K CB 0.005 32.501 32.500 -0.006 0.000 0.714 153 K HN 0.162 nan 8.250 nan 0.000 0.440 154 N N -0.564 118.129 118.700 -0.011 0.000 2.573 154 N HA -0.059 4.638 4.740 -0.071 0.000 0.187 154 N C 0.990 176.399 175.510 -0.167 0.000 1.107 154 N CA 1.231 54.251 53.050 -0.051 0.000 0.918 154 N CB 0.643 39.140 38.487 0.018 0.000 0.966 154 N HN 0.483 nan 8.380 nan 0.000 0.448 155 G N -0.826 107.901 108.800 -0.121 0.000 2.201 155 G HA2 -0.230 3.688 3.960 -0.071 0.000 0.212 155 G HA3 -0.230 3.688 3.960 -0.071 0.000 0.212 155 G C -0.064 174.723 174.900 -0.189 0.000 0.994 155 G CA -0.564 44.428 45.100 -0.179 0.000 0.644 155 G HN 0.197 nan 8.290 nan 0.000 0.508 156 F N 1.689 121.628 119.950 -0.018 0.000 2.529 156 F HA 0.425 4.910 4.527 -0.071 0.000 0.365 156 F C 1.599 177.411 175.800 0.018 0.000 1.102 156 F CA 0.713 58.721 58.000 0.014 0.000 1.271 156 F CB 0.716 39.733 39.000 0.028 0.000 1.120 156 F HN 0.138 nan 8.300 nan 0.000 0.579 157 E N 2.281 122.605 120.200 0.206 0.000 2.498 157 E HA 0.251 4.559 4.350 -0.071 0.000 0.203 157 E C -0.311 176.359 176.600 0.117 0.000 1.013 157 E CA 0.215 56.687 56.400 0.120 0.000 0.927 157 E CB 0.540 30.285 29.700 0.074 0.000 1.012 157 E HN 0.424 nan 8.360 nan 0.000 0.482 158 I N 1.786 122.448 120.570 0.153 0.000 2.499 158 I HA 0.359 4.487 4.170 -0.071 0.000 0.288 158 I C -0.626 175.544 176.117 0.088 0.000 1.048 158 I CA -0.693 60.666 61.300 0.098 0.000 1.062 158 I CB 2.107 40.164 38.000 0.095 0.000 1.238 158 I HN -0.149 nan 8.210 nan 0.000 0.426 159 I N 5.504 126.101 120.570 0.045 0.000 2.404 159 I HA 0.352 4.480 4.170 -0.071 0.000 0.293 159 I C -0.172 175.943 176.117 -0.003 0.000 0.992 159 I CA -0.717 60.603 61.300 0.034 0.000 1.149 159 I CB 1.885 39.907 38.000 0.036 0.000 1.315 159 I HN 0.515 nan 8.210 nan 0.000 0.446 160 K N 6.281 126.679 120.400 -0.002 0.000 2.240 160 K HA 0.560 4.837 4.320 -0.071 0.000 0.271 160 K C -1.372 175.218 176.600 -0.016 0.000 1.018 160 K CA -0.459 55.815 56.287 -0.022 0.000 0.874 160 K CB 1.292 33.779 32.500 -0.022 0.000 1.098 160 K HN 0.419 nan 8.250 nan 0.000 0.458 161 V N 5.027 124.924 119.914 -0.028 0.000 2.398 161 V HA 0.283 4.361 4.120 -0.071 0.000 0.286 161 V C -0.271 175.792 176.094 -0.052 0.000 1.026 161 V CA -1.009 61.272 62.300 -0.032 0.000 0.868 161 V CB 1.396 33.202 31.823 -0.027 0.000 0.982 161 V HN 0.675 nan 8.190 nan 0.000 0.443 162 K N 4.553 124.909 120.400 -0.074 0.000 2.284 162 K HA 0.449 4.727 4.320 -0.071 0.000 0.287 162 K C -0.115 176.427 176.600 -0.098 0.000 1.081 162 K CA 0.019 56.240 56.287 -0.109 0.000 0.910 162 K CB 1.474 33.878 32.500 -0.160 0.000 1.088 162 K HN 0.659 nan 8.250 nan 0.000 0.478 163 V N -1.211 118.632 119.914 -0.118 0.000 3.285 163 V HA 0.930 5.008 4.120 -0.071 0.000 0.302 163 V C 0.807 176.760 176.094 -0.235 0.000 1.247 163 V CA -0.136 62.110 62.300 -0.091 0.000 1.035 163 V CB 1.374 33.220 31.823 0.038 0.000 1.223 163 V HN 0.795 nan 8.190 nan 0.000 0.475 164 G N -1.810 106.858 108.800 -0.221 0.000 2.234 164 G HA2 0.144 4.061 3.960 -0.071 0.000 0.153 164 G HA3 0.144 4.061 3.960 -0.071 0.000 0.153 164 G C 0.364 175.241 174.900 -0.039 0.000 1.013 164 G CA 0.158 45.000 45.100 -0.430 0.000 0.712 164 G HN 1.525 nan 8.290 nan 0.000 0.491 165 G N 0.610 109.494 108.800 0.139 0.000 2.531 165 G HA2 0.629 4.547 3.960 -0.071 0.000 0.253 165 G HA3 0.629 4.547 3.960 -0.071 0.000 0.253 165 G C 0.916 175.964 174.900 0.247 0.000 1.439 165 G CA 0.735 45.924 45.100 0.148 0.000 1.056 165 G HN 1.510 nan 8.290 nan 0.000 0.555 166 S N -1.037 114.748 115.700 0.142 0.000 2.584 166 S HA 0.105 4.533 4.470 -0.071 0.000 0.270 166 S C 1.397 176.039 174.600 0.069 0.000 1.346 166 S CA 0.275 58.535 58.200 0.101 0.000 1.018 166 S CB 1.479 64.709 63.200 0.050 0.000 0.899 166 S HN 0.730 nan 8.310 nan 0.000 0.542 167 K N 1.050 121.438 120.400 -0.019 0.000 2.032 167 K HA -0.197 4.080 4.320 -0.071 0.000 0.209 167 K C 1.973 178.542 176.600 -0.052 0.000 1.048 167 K CA 1.873 58.098 56.287 -0.102 0.000 0.927 167 K CB -0.353 32.061 32.500 -0.143 0.000 0.712 167 K HN 0.811 nan 8.250 nan 0.000 0.441 168 E N 0.339 120.522 120.200 -0.028 0.000 2.038 168 E HA -0.223 4.085 4.350 -0.071 0.000 0.195 168 E C 2.042 178.632 176.600 -0.016 0.000 1.000 168 E CA 1.324 57.712 56.400 -0.020 0.000 0.803 168 E CB -0.099 29.594 29.700 -0.012 0.000 0.750 168 E HN 0.191 nan 8.360 nan 0.000 0.448 169 L N 1.304 122.527 121.223 0.001 0.000 2.156 169 L HA -0.136 4.162 4.340 -0.071 0.000 0.208 169 L C 1.487 178.359 176.870 0.003 0.000 1.095 169 L CA 1.736 56.576 54.840 -0.001 0.000 0.770 169 L CB -0.183 41.884 42.059 0.014 0.000 0.914 169 L HN -0.023 nan 8.230 nan 0.000 0.439 170 D N -1.248 119.178 120.400 0.043 0.000 2.144 170 D HA -0.113 4.485 4.640 -0.071 0.000 0.200 170 D C 2.326 178.620 176.300 -0.010 0.000 0.978 170 D CA 1.230 55.272 54.000 0.070 0.000 0.833 170 D CB -0.011 40.925 40.800 0.227 0.000 0.961 170 D HN 0.197 nan 8.370 nan 0.000 0.470 171 V N 0.763 120.653 119.914 -0.040 0.000 2.427 171 V HA -0.186 3.892 4.120 -0.071 0.000 0.248 171 V C 2.383 178.389 176.094 -0.146 0.000 1.051 171 V CA 1.559 63.802 62.300 -0.094 0.000 1.048 171 V CB -0.371 31.426 31.823 -0.043 0.000 0.666 171 V HN 0.216 nan 8.190 nan 0.000 0.456 172 E N 0.185 120.329 120.200 -0.094 0.000 2.077 172 E HA -0.235 4.073 4.350 -0.071 0.000 0.193 172 E C 2.441 178.960 176.600 -0.136 0.000 0.989 172 E CA 1.175 57.512 56.400 -0.104 0.000 0.800 172 E CB -0.010 29.642 29.700 -0.081 0.000 0.746 172 E HN 0.519 nan 8.360 nan 0.000 0.452 173 R N 0.130 120.561 120.500 -0.114 0.000 2.080 173 R HA -0.146 4.151 4.340 -0.071 0.000 0.236 173 R C 2.406 178.619 176.300 -0.145 0.000 1.137 173 R CA 1.578 57.613 56.100 -0.108 0.000 0.943 173 R CB -0.276 29.986 30.300 -0.063 0.000 0.846 173 R HN 0.261 nan 8.270 nan 0.000 0.431 174 I N 0.734 121.185 120.570 -0.198 0.000 2.286 174 I HA -0.247 3.880 4.170 -0.071 0.000 0.248 174 I C 2.480 178.330 176.117 -0.444 0.000 1.115 174 I CA 1.336 62.462 61.300 -0.290 0.000 1.392 174 I CB -0.962 36.837 38.000 -0.334 0.000 1.065 174 I HN 0.233 nan 8.210 nan 0.000 0.418 175 R N 0.809 120.972 120.500 -0.562 0.000 2.070 175 R HA -0.147 4.151 4.340 -0.071 0.000 0.232 175 R C 2.383 178.603 176.300 -0.133 0.000 1.138 175 R CA 1.492 57.334 56.100 -0.430 0.000 0.936 175 R CB -0.182 29.988 30.300 -0.216 0.000 0.839 175 R HN 0.172 nan 8.270 nan 0.000 0.429 176 M N 0.251 119.784 119.600 -0.112 0.000 2.337 176 M HA -0.203 4.235 4.480 -0.071 0.000 0.261 176 M C 2.140 178.423 176.300 -0.029 0.000 1.067 176 M CA 1.460 56.728 55.300 -0.054 0.000 1.074 176 M CB -0.223 32.323 32.600 -0.090 0.000 1.395 176 M HN 0.318 nan 8.290 nan 0.000 0.431 177 I N -0.999 119.538 120.570 -0.055 0.000 2.339 177 I HA -0.195 3.932 4.170 -0.071 0.000 0.245 177 I C 2.524 178.641 176.117 -0.001 0.000 1.096 177 I CA 0.732 62.016 61.300 -0.026 0.000 1.408 177 I CB -0.248 37.728 38.000 -0.041 0.000 1.092 177 I HN 0.146 nan 8.210 nan 0.000 0.423 178 R N 1.066 121.565 120.500 -0.001 0.000 2.120 178 R HA -0.176 4.122 4.340 -0.071 0.000 0.234 178 R C 1.995 178.338 176.300 0.072 0.000 1.123 178 R CA 1.365 57.504 56.100 0.065 0.000 0.975 178 R CB -0.362 30.040 30.300 0.170 0.000 0.866 178 R HN 0.337 nan 8.270 nan 0.000 0.446 179 E N -1.386 118.851 120.200 0.061 0.000 2.152 179 E HA -0.039 4.269 4.350 -0.071 0.000 0.192 179 E C 0.860 177.487 176.600 0.045 0.000 0.983 179 E CA 1.051 57.487 56.400 0.061 0.000 0.818 179 E CB 0.096 29.830 29.700 0.057 0.000 0.758 179 E HN 0.375 nan 8.360 nan 0.000 0.467 180 A N -0.780 122.062 122.820 0.037 0.000 2.390 180 A HA 0.504 4.782 4.320 -0.071 0.000 0.232 180 A C 1.274 178.876 177.584 0.030 0.000 1.233 180 A CA 0.569 52.626 52.037 0.035 0.000 0.907 180 A CB 0.598 19.621 19.000 0.038 0.000 0.967 180 A HN 0.232 nan 8.150 nan 0.000 0.512 181 A N -1.852 120.987 122.820 0.031 0.000 2.591 181 A HA 0.564 4.842 4.320 -0.071 0.000 0.204 181 A C 1.057 178.660 177.584 0.031 0.000 1.410 181 A CA 0.943 52.997 52.037 0.029 0.000 1.065 181 A CB -0.017 19.000 19.000 0.029 0.000 1.362 181 A HN 2.074 nan 8.150 nan 0.000 0.566 182 G N -0.451 108.371 108.800 0.036 0.000 2.525 182 G HA2 0.065 3.983 3.960 -0.071 0.000 0.685 182 G HA3 0.065 3.983 3.960 -0.071 0.000 0.685 182 G C -0.704 174.222 174.900 0.042 0.000 1.290 182 G CA 0.071 45.192 45.100 0.036 0.000 0.915 182 G HN 0.000 nan 8.290 nan 0.000 0.548 183 D N -0.459 119.963 120.400 0.037 0.000 2.433 183 D HA 0.180 4.778 4.640 -0.071 0.000 0.211 183 D C 2.316 178.633 176.300 0.029 0.000 1.114 183 D CA 1.115 55.138 54.000 0.039 0.000 0.837 183 D CB 0.529 41.347 40.800 0.031 0.000 0.984 183 D HN 0.543 nan 8.370 nan 0.000 0.505 184 S N -0.254 115.462 115.700 0.026 0.000 2.483 184 S HA 0.115 4.543 4.470 -0.071 0.000 0.221 184 S C 1.046 175.661 174.600 0.025 0.000 1.030 184 S CA -0.392 57.822 58.200 0.022 0.000 0.925 184 S CB 0.450 63.661 63.200 0.019 0.000 0.795 184 S HN 0.167 nan 8.310 nan 0.000 0.511 185 I N 3.901 124.488 120.570 0.029 0.000 2.598 185 I HA 0.095 4.222 4.170 -0.071 0.000 0.284 185 I C 0.465 176.598 176.117 0.027 0.000 1.140 185 I CA -0.021 61.299 61.300 0.033 0.000 1.420 185 I CB 1.038 39.062 38.000 0.039 0.000 1.387 185 I HN 0.243 nan 8.210 nan 0.000 0.553 186 T N 7.874 122.443 114.554 0.026 0.000 2.814 186 T HA 0.434 4.741 4.350 -0.071 0.000 0.297 186 T C -0.565 174.127 174.700 -0.013 0.000 0.956 186 T CA -0.647 61.456 62.100 0.005 0.000 1.123 186 T CB 0.390 69.264 68.868 0.009 0.000 0.902 186 T HN 0.439 nan 8.240 nan 0.000 0.528 187 L N 2.788 123.988 121.223 -0.038 0.000 2.401 187 L HA 0.845 5.143 4.340 -0.071 0.000 0.266 187 L C -0.416 176.378 176.870 -0.127 0.000 0.991 187 L CA -1.257 53.548 54.840 -0.059 0.000 0.818 187 L CB 1.916 43.962 42.059 -0.022 0.000 1.321 187 L HN 0.879 nan 8.230 nan 0.000 0.413 188 R N 3.004 123.409 120.500 -0.158 0.000 2.807 188 R HA 0.947 5.245 4.340 -0.071 0.000 0.276 188 R C -0.935 175.306 176.300 -0.097 0.000 0.979 188 R CA -0.867 55.091 56.100 -0.237 0.000 0.928 188 R CB 2.179 32.200 30.300 -0.464 0.000 1.191 188 R HN 0.929 nan 8.270 nan 0.000 0.471 189 I N -1.626 118.918 120.570 -0.044 0.000 2.846 189 I HA 0.636 4.764 4.170 -0.071 0.000 0.307 189 I C -1.289 174.822 176.117 -0.011 0.000 1.053 189 I CA -0.930 60.364 61.300 -0.010 0.000 1.050 189 I CB 2.564 40.584 38.000 0.033 0.000 1.239 189 I HN 0.572 nan 8.210 nan 0.000 0.439 190 D N 2.796 123.157 120.400 -0.066 0.000 2.763 190 D HA 0.529 5.127 4.640 -0.071 0.000 0.235 190 D C -0.076 176.093 176.300 -0.219 0.000 1.334 190 D CA -0.354 53.579 54.000 -0.111 0.000 0.950 190 D CB 2.379 43.132 40.800 -0.079 0.000 1.433 190 D HN 0.765 nan 8.370 nan 0.000 0.580 191 A N 3.443 126.053 122.820 -0.350 0.000 2.220 191 A HA 0.120 4.398 4.320 -0.071 0.000 0.211 191 A C 0.798 178.153 177.584 -0.381 0.000 1.176 191 A CA -0.009 51.676 52.037 -0.586 0.000 0.834 191 A CB -0.182 18.100 19.000 -1.197 0.000 0.868 191 A HN 0.683 nan 8.150 nan 0.000 0.488 192 N N 0.505 119.066 118.700 -0.232 0.000 2.686 192 N HA -0.234 4.463 4.740 -0.071 0.000 0.261 192 N C -0.439 174.994 175.510 -0.129 0.000 1.001 192 N CA 1.319 54.287 53.050 -0.138 0.000 0.764 192 N CB -1.435 37.000 38.487 -0.086 0.000 0.898 192 N HN 0.772 nan 8.380 nan 0.000 0.544 193 Q N -3.914 115.802 119.800 -0.140 0.000 2.489 193 Q HA -0.230 4.067 4.340 -0.071 0.000 0.259 193 Q C 1.262 177.200 176.000 -0.104 0.000 0.934 193 Q CA 1.055 56.810 55.803 -0.081 0.000 1.131 193 Q CB -1.823 26.903 28.738 -0.020 0.000 1.472 193 Q HN 0.674 nan 8.270 nan 0.000 0.560 194 G N -0.957 107.689 108.800 -0.256 0.000 2.464 194 G HA2 -0.068 3.850 3.960 -0.071 0.000 0.217 194 G HA3 -0.068 3.850 3.960 -0.071 0.000 0.217 194 G C 0.099 174.954 174.900 -0.076 0.000 1.138 194 G CA 0.107 45.062 45.100 -0.241 0.000 0.793 194 G HN 0.222 nan 8.290 nan 0.000 0.539 195 W N 1.085 122.394 121.300 0.017 0.000 2.509 195 W HA 0.616 5.235 4.660 -0.069 0.000 0.351 195 W C 0.630 177.159 176.519 0.017 0.000 1.107 195 W CA -1.690 55.664 57.345 0.014 0.000 1.264 195 W CB 0.662 30.130 29.460 0.013 0.000 1.312 195 W HN 0.064 nan 8.180 nan 0.000 0.608 196 S N -0.332 115.521 115.700 0.256 0.000 2.632 196 S HA 0.219 4.646 4.470 -0.071 0.000 0.267 196 S C 0.783 175.466 174.600 0.138 0.000 1.276 196 S CA -0.638 57.651 58.200 0.147 0.000 0.998 196 S CB 1.180 64.435 63.200 0.092 0.000 0.953 196 S HN 0.247 nan 8.310 nan 0.000 0.547 197 V N 1.082 121.051 119.914 0.092 0.000 2.324 197 V HA -0.170 3.908 4.120 -0.071 0.000 0.250 197 V C 2.790 178.908 176.094 0.040 0.000 1.060 197 V CA 2.530 64.873 62.300 0.073 0.000 1.042 197 V CB -1.297 30.554 31.823 0.046 0.000 0.650 197 V HN 0.946 nan 8.190 nan 0.000 0.450 198 E N 0.469 120.682 120.200 0.021 0.000 2.007 198 E HA -0.179 4.129 4.350 -0.071 0.000 0.194 198 E C 2.345 178.910 176.600 -0.058 0.000 0.999 198 E CA 2.140 58.533 56.400 -0.013 0.000 0.811 198 E CB -0.740 28.954 29.700 -0.009 0.000 0.762 198 E HN 0.577 nan 8.360 nan 0.000 0.450 199 T N 0.699 115.215 114.554 -0.064 0.000 2.778 199 T HA -0.232 4.075 4.350 -0.071 0.000 0.269 199 T C 1.757 176.221 174.700 -0.393 0.000 1.050 199 T CA 1.400 63.387 62.100 -0.188 0.000 1.137 199 T CB -0.515 68.277 68.868 -0.125 0.000 0.860 199 T HN 0.329 nan 8.240 nan 0.000 0.468 200 A N 1.378 124.078 122.820 -0.201 0.000 1.858 200 A HA -0.052 4.225 4.320 -0.071 0.000 0.216 200 A C 2.291 179.728 177.584 -0.245 0.000 1.190 200 A CA 1.427 53.346 52.037 -0.197 0.000 0.617 200 A CB -0.795 18.331 19.000 0.209 0.000 0.827 200 A HN 0.533 nan 8.150 nan 0.000 0.443 201 I N -0.446 120.055 120.570 -0.115 0.000 2.226 201 I HA -0.262 3.866 4.170 -0.071 0.000 0.245 201 I C 2.497 178.535 176.117 -0.131 0.000 1.100 201 I CA 1.657 62.904 61.300 -0.088 0.000 1.374 201 I CB -0.520 37.454 38.000 -0.042 0.000 1.057 201 I HN 0.435 nan 8.210 nan 0.000 0.413 202 E N 0.340 120.442 120.200 -0.164 0.000 2.072 202 E HA -0.164 4.143 4.350 -0.071 0.000 0.191 202 E C 2.151 178.627 176.600 -0.208 0.000 0.985 202 E CA 1.773 58.080 56.400 -0.156 0.000 0.801 202 E CB -0.140 29.475 29.700 -0.141 0.000 0.750 202 E HN 0.437 nan 8.360 nan 0.000 0.452 203 T N 1.291 115.624 114.554 -0.369 0.000 2.904 203 T HA -0.032 4.276 4.350 -0.071 0.000 0.267 203 T C 1.875 176.391 174.700 -0.305 0.000 1.059 203 T CA 0.596 62.432 62.100 -0.439 0.000 1.137 203 T CB -0.007 68.313 68.868 -0.912 0.000 0.879 203 T HN 0.068 nan 8.240 nan 0.000 0.467 204 L N 1.263 122.320 121.223 -0.276 0.000 2.240 204 L HA -0.037 4.261 4.340 -0.071 0.000 0.211 204 L C 2.939 179.784 176.870 -0.042 0.000 1.106 204 L CA 1.269 56.047 54.840 -0.104 0.000 0.793 204 L CB -0.686 41.351 42.059 -0.038 0.000 0.927 204 L HN 0.432 nan 8.230 nan 0.000 0.446 205 T N -2.942 111.577 114.554 -0.058 0.000 2.978 205 T HA -0.076 4.231 4.350 -0.071 0.000 0.262 205 T C 1.804 176.493 174.700 -0.017 0.000 1.063 205 T CA 0.425 62.507 62.100 -0.029 0.000 1.140 205 T CB -0.293 68.555 68.868 -0.033 0.000 0.886 205 T HN 0.171 nan 8.240 nan 0.000 0.470 206 L N -0.008 121.198 121.223 -0.029 0.000 2.362 206 L HA 0.213 4.511 4.340 -0.071 0.000 0.219 206 L C 2.080 179.006 176.870 0.094 0.000 1.134 206 L CA 0.803 55.649 54.840 0.010 0.000 0.807 206 L CB -0.202 41.845 42.059 -0.020 0.000 0.927 206 L HN 0.310 nan 8.230 nan 0.000 0.447 207 L N -1.581 119.695 121.223 0.087 0.000 2.556 207 L HA -0.009 4.289 4.340 -0.071 0.000 0.226 207 L C 2.218 179.201 176.870 0.188 0.000 1.089 207 L CA 0.078 55.036 54.840 0.197 0.000 0.864 207 L CB -0.116 42.009 42.059 0.109 0.000 1.067 207 L HN 0.210 nan 8.230 nan 0.000 0.477 208 E N 1.611 121.860 120.200 0.082 0.000 2.114 208 E HA -0.249 4.059 4.350 -0.071 0.000 0.199 208 E C -0.607 175.999 176.600 0.010 0.000 1.008 208 E CA 1.708 58.133 56.400 0.042 0.000 0.810 208 E CB -0.552 29.155 29.700 0.012 0.000 0.739 208 E HN 0.285 nan 8.360 nan 0.000 0.456 209 P HA -0.177 nan 4.420 nan 0.000 0.217 209 P C 0.259 177.414 177.300 -0.241 0.000 1.151 209 P CA 1.350 64.325 63.100 -0.207 0.000 0.849 209 P CB -0.192 31.273 31.700 -0.391 0.000 0.787 210 Y N -1.968 118.328 120.300 -0.006 0.000 2.477 210 Y HA 0.116 4.624 4.550 -0.071 0.000 0.303 210 Y C 0.634 176.530 175.900 -0.006 0.000 1.202 210 Y CA -0.133 57.964 58.100 -0.005 0.000 1.282 210 Y CB -1.299 37.159 38.460 -0.002 0.000 1.071 210 Y HN -0.052 nan 8.280 nan 0.000 0.510 211 N N 1.291 120.041 118.700 0.084 0.000 2.608 211 N HA -0.223 4.475 4.740 -0.071 0.000 0.273 211 N C -0.992 174.543 175.510 0.042 0.000 1.133 211 N CA 0.495 53.573 53.050 0.046 0.000 0.726 211 N CB -1.224 37.279 38.487 0.028 0.000 0.890 211 N HN 0.542 nan 8.380 nan 0.000 0.548 212 I N -0.970 119.623 120.570 0.038 0.000 2.460 212 I HA 0.395 4.522 4.170 -0.071 0.000 0.298 212 I C 1.382 177.469 176.117 -0.049 0.000 0.989 212 I CA -0.507 60.793 61.300 -0.001 0.000 1.173 212 I CB 1.735 39.748 38.000 0.022 0.000 1.338 212 I HN 0.413 nan 8.210 nan 0.000 0.456 213 Q N 3.219 122.929 119.800 -0.149 0.000 2.046 213 Q HA -0.047 4.251 4.340 -0.071 0.000 0.200 213 Q C -0.572 175.292 176.000 -0.226 0.000 0.975 213 Q CA 1.902 57.562 55.803 -0.238 0.000 0.836 213 Q CB 0.044 28.528 28.738 -0.424 0.000 0.896 213 Q HN 0.952 nan 8.270 nan 0.000 0.428 214 H N -3.834 115.173 119.070 -0.105 0.000 2.987 214 H HA 0.388 4.907 4.556 -0.061 0.000 0.316 214 H C -1.865 173.432 175.328 -0.052 0.000 1.380 214 H CA -1.434 54.563 56.048 -0.085 0.000 1.160 214 H CB 0.613 30.287 29.762 -0.146 0.000 1.865 214 H HN 0.096 nan 8.280 nan 0.000 0.521 215 C N 1.757 121.177 119.300 0.199 0.000 2.345 215 C HA 0.552 4.969 4.460 -0.071 0.000 0.323 215 C C -0.377 174.668 174.990 0.093 0.000 1.276 215 C CA -0.202 58.902 59.018 0.144 0.000 1.543 215 C CB -0.139 27.703 27.740 0.170 0.000 2.211 215 C HN 0.849 nan 8.230 nan 0.000 0.493 216 E N 2.521 122.747 120.200 0.044 0.000 2.283 216 E HA 0.256 4.563 4.350 -0.071 0.000 0.278 216 E C -0.182 176.392 176.600 -0.043 0.000 1.027 216 E CA 0.087 56.479 56.400 -0.013 0.000 0.843 216 E CB 0.780 30.459 29.700 -0.035 0.000 1.062 216 E HN 0.760 nan 8.360 nan 0.000 0.401 217 E N 2.769 122.957 120.200 -0.020 0.000 2.272 217 E HA -0.196 4.112 4.350 -0.071 0.000 0.160 217 E C -1.905 174.656 176.600 -0.065 0.000 1.627 217 E CA -0.030 56.356 56.400 -0.023 0.000 0.641 217 E CB -0.131 29.545 29.700 -0.040 0.000 1.060 217 E HN 0.330 nan 8.360 nan 0.000 0.324 218 P HA -0.081 nan 4.420 nan 0.000 0.217 218 P C 0.622 177.960 177.300 0.064 0.000 1.151 218 P CA 1.531 64.651 63.100 0.034 0.000 0.828 218 P CB 0.099 31.985 31.700 0.310 0.000 0.788 219 V N -4.265 115.703 119.914 0.089 0.000 3.155 219 V HA 0.609 4.686 4.120 -0.071 0.000 0.313 219 V C 0.284 176.416 176.094 0.063 0.000 1.162 219 V CA -1.410 60.948 62.300 0.097 0.000 1.048 219 V CB 0.983 32.884 31.823 0.129 0.000 1.092 219 V HN -0.010 nan 8.190 nan 0.000 0.447 220 S N 0.883 116.622 115.700 0.066 0.000 2.573 220 S HA 0.003 4.430 4.470 -0.071 0.000 0.297 220 S C 1.481 176.134 174.600 0.088 0.000 1.280 220 S CA 0.655 58.893 58.200 0.063 0.000 1.061 220 S CB 0.201 63.440 63.200 0.064 0.000 0.812 220 S HN 1.085 nan 8.310 nan 0.000 0.500 221 R N 3.784 124.334 120.500 0.083 0.000 2.193 221 R HA -0.066 4.231 4.340 -0.071 0.000 0.229 221 R C 0.968 177.376 176.300 0.180 0.000 1.110 221 R CA 1.338 57.504 56.100 0.110 0.000 0.988 221 R CB -0.576 29.764 30.300 0.066 0.000 0.871 221 R HN 0.547 nan 8.270 nan 0.000 0.458 222 N N 1.048 119.835 118.700 0.144 0.000 2.459 222 N HA -0.000 4.697 4.740 -0.071 0.000 0.181 222 N C 1.057 176.645 175.510 0.130 0.000 1.046 222 N CA 0.763 53.907 53.050 0.157 0.000 0.904 222 N CB 0.167 38.712 38.487 0.095 0.000 0.964 222 N HN 0.313 nan 8.380 nan 0.000 0.444 223 L N 1.328 122.615 121.223 0.107 0.000 2.848 223 L HA 0.136 4.434 4.340 -0.071 0.000 0.240 223 L C 1.209 178.095 176.870 0.026 0.000 1.232 223 L CA -0.305 54.554 54.840 0.032 0.000 1.031 223 L CB -0.454 41.630 42.059 0.043 0.000 1.338 223 L HN 0.147 nan 8.230 nan 0.000 0.509 224 Y N -0.966 119.361 120.300 0.045 0.000 2.384 224 Y HA -0.233 4.283 4.550 -0.057 0.000 0.289 224 Y C 2.423 178.353 175.900 0.051 0.000 1.152 224 Y CA 1.289 59.419 58.100 0.050 0.000 1.258 224 Y CB -1.260 37.230 38.460 0.050 0.000 0.979 224 Y HN 0.276 nan 8.280 nan 0.000 0.549 225 T N -2.098 112.125 114.554 -0.551 0.000 2.995 225 T HA 0.088 4.396 4.350 -0.071 0.000 0.269 225 T C 1.782 176.405 174.700 -0.128 0.000 1.091 225 T CA 0.706 62.569 62.100 -0.395 0.000 1.128 225 T CB -0.541 68.055 68.868 -0.454 0.000 0.891 225 T HN 0.495 nan 8.240 nan 0.000 0.492 226 A N 0.517 123.292 122.820 -0.074 0.000 2.238 226 A HA 0.477 4.755 4.320 -0.071 0.000 0.208 226 A C 2.138 179.741 177.584 0.031 0.000 1.177 226 A CA -0.055 51.975 52.037 -0.011 0.000 0.804 226 A CB -0.705 18.297 19.000 0.003 0.000 0.823 226 A HN 0.525 nan 8.150 nan 0.000 0.482 227 L N -0.287 120.969 121.223 0.055 0.000 2.027 227 L HA -0.090 4.208 4.340 -0.071 0.000 0.206 227 L C -0.504 176.408 176.870 0.069 0.000 1.074 227 L CA 1.355 56.247 54.840 0.086 0.000 0.745 227 L CB -1.276 40.862 42.059 0.131 0.000 0.898 227 L HN 0.213 nan 8.230 nan 0.000 0.433 228 P HA -0.229 nan 4.420 nan 0.000 0.216 228 P C 1.403 178.725 177.300 0.037 0.000 1.153 228 P CA 1.410 64.540 63.100 0.049 0.000 0.858 228 P CB -0.024 31.702 31.700 0.044 0.000 0.789 229 K N -0.135 120.283 120.400 0.029 0.000 2.063 229 K HA -0.149 4.128 4.320 -0.071 0.000 0.208 229 K C 1.968 178.584 176.600 0.027 0.000 1.048 229 K CA 1.427 57.727 56.287 0.023 0.000 0.928 229 K CB -0.530 31.979 32.500 0.016 0.000 0.713 229 K HN 0.091 nan 8.250 nan 0.000 0.442 230 I N 0.310 120.904 120.570 0.039 0.000 2.353 230 I HA -0.214 3.913 4.170 -0.071 0.000 0.248 230 I C 2.698 178.841 176.117 0.045 0.000 1.119 230 I CA 0.755 62.083 61.300 0.046 0.000 1.417 230 I CB -0.268 37.774 38.000 0.070 0.000 1.078 230 I HN 0.217 nan 8.210 nan 0.000 0.421 231 R N 1.094 121.622 120.500 0.047 0.000 2.096 231 R HA -0.212 4.085 4.340 -0.071 0.000 0.235 231 R C 2.114 178.433 176.300 0.031 0.000 1.127 231 R CA 1.668 57.793 56.100 0.042 0.000 0.968 231 R CB -0.047 30.278 30.300 0.042 0.000 0.861 231 R HN 0.452 nan 8.270 nan 0.000 0.440 232 Q N -1.072 118.744 119.800 0.026 0.000 2.269 232 Q HA 0.062 4.360 4.340 -0.071 0.000 0.201 232 Q C 1.683 177.692 176.000 0.014 0.000 0.946 232 Q CA 0.984 56.798 55.803 0.019 0.000 0.877 232 Q CB 0.387 29.135 28.738 0.017 0.000 0.963 232 Q HN 0.375 nan 8.270 nan 0.000 0.472 233 A N -0.556 122.273 122.820 0.014 0.000 2.178 233 A HA 0.077 4.355 4.320 -0.071 0.000 0.211 233 A C 0.492 178.080 177.584 0.007 0.000 1.157 233 A CA 0.075 52.117 52.037 0.007 0.000 0.780 233 A CB 0.265 19.267 19.000 0.004 0.000 0.828 233 A HN 0.312 nan 8.150 nan 0.000 0.476 234 C N -1.674 117.635 119.300 0.015 0.000 2.498 234 C HA 0.598 5.015 4.460 -0.071 0.000 0.316 234 C C 1.442 176.446 174.990 0.022 0.000 1.209 234 C CA -0.735 58.294 59.018 0.017 0.000 1.518 234 C CB 1.632 29.388 27.740 0.027 0.000 2.147 234 C HN 0.625 nan 8.230 nan 0.000 0.483 235 R N 1.312 121.823 120.500 0.019 0.000 2.075 235 R HA 0.251 4.549 4.340 -0.071 0.000 0.226 235 R C 0.512 176.831 176.300 0.031 0.000 1.114 235 R CA 0.833 56.945 56.100 0.020 0.000 0.972 235 R CB -0.288 30.020 30.300 0.013 0.000 0.869 235 R HN 0.775 nan 8.270 nan 0.000 0.437 236 I N 3.230 123.823 120.570 0.038 0.000 2.752 236 I HA -0.011 4.116 4.170 -0.071 0.000 0.289 236 I C -1.911 174.243 176.117 0.063 0.000 1.197 236 I CA -1.416 59.915 61.300 0.053 0.000 1.432 236 I CB 0.436 38.476 38.000 0.066 0.000 1.359 236 I HN 0.073 nan 8.210 nan 0.000 0.571 237 P HA 0.223 nan 4.420 nan 0.000 0.275 237 P C -0.691 176.658 177.300 0.082 0.000 1.228 237 P CA -0.268 62.874 63.100 0.069 0.000 0.786 237 P CB 0.592 32.338 31.700 0.076 0.000 0.927 238 I N -0.533 120.071 120.570 0.056 0.000 2.441 238 I HA 0.650 4.778 4.170 -0.071 0.000 0.295 238 I C -0.517 175.604 176.117 0.007 0.000 0.994 238 I CA -1.204 60.129 61.300 0.056 0.000 1.144 238 I CB 1.851 39.898 38.000 0.079 0.000 1.314 238 I HN 0.217 nan 8.210 nan 0.000 0.445 239 M N 5.897 125.484 119.600 -0.021 0.000 2.243 239 M HA 0.702 5.139 4.480 -0.071 0.000 0.324 239 M C -0.694 175.615 176.300 0.016 0.000 1.031 239 M CA -0.477 54.783 55.300 -0.066 0.000 0.949 239 M CB 1.592 34.039 32.600 -0.255 0.000 1.615 239 M HN 0.908 nan 8.290 nan 0.000 0.430 240 A N 3.749 126.631 122.820 0.104 0.000 2.362 240 A HA 0.297 4.574 4.320 -0.071 0.000 0.276 240 A C -0.241 177.376 177.584 0.055 0.000 1.153 240 A CA -0.335 51.769 52.037 0.111 0.000 0.813 240 A CB 0.319 19.437 19.000 0.197 0.000 1.081 240 A HN 0.979 nan 8.150 nan 0.000 0.507 241 D N 1.200 121.601 120.400 0.001 0.000 2.949 241 D HA 0.017 4.615 4.640 -0.071 0.000 0.247 241 D C 1.349 177.624 176.300 -0.042 0.000 1.552 241 D CA 0.480 54.458 54.000 -0.038 0.000 1.231 241 D CB -0.092 40.670 40.800 -0.065 0.000 0.990 241 D HN 0.502 nan 8.370 nan 0.000 0.270 242 E N 0.246 120.428 120.200 -0.031 0.000 2.171 242 E HA -0.085 4.223 4.350 -0.071 0.000 0.197 242 E C 1.990 178.574 176.600 -0.027 0.000 0.997 242 E CA 1.124 57.513 56.400 -0.019 0.000 0.810 242 E CB -0.128 29.569 29.700 -0.004 0.000 0.738 242 E HN 0.034 nan 8.360 nan 0.000 0.467 243 S N -0.883 114.804 115.700 -0.021 0.000 2.522 243 S HA -0.018 4.410 4.470 -0.071 0.000 0.227 243 S C 0.565 175.097 174.600 -0.112 0.000 0.986 243 S CA 0.235 58.411 58.200 -0.040 0.000 0.929 243 S CB 0.070 63.286 63.200 0.027 0.000 0.769 243 S HN 0.345 nan 8.310 nan 0.000 0.529 244 C N 1.009 120.235 119.300 -0.124 0.000 2.409 244 C HA 0.550 4.968 4.460 -0.071 0.000 0.297 244 C C 1.298 176.178 174.990 -0.184 0.000 1.083 244 C CA -0.949 57.929 59.018 -0.234 0.000 1.515 244 C CB -1.543 25.945 27.740 -0.421 0.000 1.869 244 C HN 0.585 nan 8.230 nan 0.000 0.413 245 C N 3.279 122.499 119.300 -0.134 0.000 2.598 245 C HA 0.255 4.672 4.460 -0.071 0.000 0.291 245 C C 1.210 176.158 174.990 -0.071 0.000 1.437 245 C CA 0.418 59.394 59.018 -0.070 0.000 1.864 245 C CB -0.953 26.769 27.740 -0.030 0.000 2.068 245 C HN 0.959 nan 8.230 nan 0.000 0.618 246 N N 0.544 119.210 118.700 -0.056 0.000 2.813 246 N HA 0.250 4.948 4.740 -0.071 0.000 0.320 246 N C 0.646 176.097 175.510 -0.099 0.000 1.315 246 N CA 0.291 53.319 53.050 -0.037 0.000 0.871 246 N CB 0.102 38.626 38.487 0.061 0.000 1.241 246 N HN 0.212 nan 8.380 nan 0.000 0.602 247 S N -1.283 114.333 115.700 -0.140 0.000 2.406 247 S HA -0.053 4.374 4.470 -0.071 0.000 0.228 247 S C 1.441 175.892 174.600 -0.248 0.000 1.020 247 S CA 0.425 58.482 58.200 -0.238 0.000 0.965 247 S CB -0.911 62.099 63.200 -0.316 0.000 0.798 247 S HN 0.446 nan 8.310 nan 0.000 0.488 248 F N 2.929 122.848 119.950 -0.051 0.000 2.102 248 F HA -0.038 4.460 4.527 -0.048 0.000 0.298 248 F C 2.455 178.211 175.800 -0.074 0.000 1.105 248 F CA 1.361 59.337 58.000 -0.041 0.000 1.239 248 F CB -0.799 38.187 39.000 -0.024 0.000 0.991 248 F HN 0.149 nan 8.300 nan 0.000 0.474 249 D N 0.342 120.779 120.400 0.063 0.000 2.116 249 D HA -0.206 4.392 4.640 -0.071 0.000 0.193 249 D C 2.353 178.578 176.300 -0.125 0.000 0.998 249 D CA 1.611 55.559 54.000 -0.086 0.000 0.836 249 D CB -0.727 39.989 40.800 -0.141 0.000 0.951 249 D HN 0.269 nan 8.370 nan 0.000 0.449 250 A N 0.964 123.674 122.820 -0.183 0.000 1.858 250 A HA -0.237 4.040 4.320 -0.071 0.000 0.216 250 A C 2.160 179.772 177.584 0.046 0.000 1.190 250 A CA 1.992 53.901 52.037 -0.214 0.000 0.617 250 A CB -0.775 18.046 19.000 -0.298 0.000 0.827 250 A HN 0.290 nan 8.150 nan 0.000 0.443 251 E N -0.547 119.665 120.200 0.020 0.000 2.070 251 E HA -0.279 4.029 4.350 -0.071 0.000 0.197 251 E C 2.294 178.948 176.600 0.091 0.000 1.004 251 E CA 1.574 58.009 56.400 0.059 0.000 0.805 251 E CB -0.145 29.572 29.700 0.028 0.000 0.744 251 E HN 0.563 nan 8.360 nan 0.000 0.451 252 R N -0.075 120.474 120.500 0.082 0.000 2.081 252 R HA -0.103 4.195 4.340 -0.071 0.000 0.235 252 R C 2.543 178.922 176.300 0.132 0.000 1.131 252 R CA 1.263 57.423 56.100 0.101 0.000 0.960 252 R CB -0.148 30.189 30.300 0.063 0.000 0.856 252 R HN 0.255 nan 8.270 nan 0.000 0.436 253 L N 0.153 121.449 121.223 0.123 0.000 2.093 253 L HA -0.174 4.124 4.340 -0.071 0.000 0.208 253 L C 2.315 179.300 176.870 0.191 0.000 1.085 253 L CA 1.132 56.085 54.840 0.189 0.000 0.755 253 L CB -0.304 41.897 42.059 0.235 0.000 0.904 253 L HN 0.248 nan 8.230 nan 0.000 0.435 254 I N -0.525 120.162 120.570 0.195 0.000 2.179 254 I HA -0.341 3.787 4.170 -0.071 0.000 0.242 254 I C 2.668 178.843 176.117 0.097 0.000 1.088 254 I CA 1.303 62.681 61.300 0.131 0.000 1.357 254 I CB -0.252 37.826 38.000 0.129 0.000 1.051 254 I HN 0.322 nan 8.210 nan 0.000 0.409 255 Q N 1.053 120.914 119.800 0.102 0.000 2.152 255 Q HA -0.208 4.090 4.340 -0.071 0.000 0.206 255 Q C 1.845 177.895 176.000 0.085 0.000 0.985 255 Q CA 1.807 57.661 55.803 0.087 0.000 0.863 255 Q CB -0.103 28.690 28.738 0.092 0.000 0.904 255 Q HN 0.771 nan 8.270 nan 0.000 0.422 256 I N -3.252 117.381 120.570 0.104 0.000 3.941 256 I HA 0.210 4.338 4.170 -0.071 0.000 0.335 256 I C -0.625 175.541 176.117 0.082 0.000 1.402 256 I CA -0.332 61.023 61.300 0.092 0.000 1.112 256 I CB 0.092 38.159 38.000 0.111 0.000 1.043 256 I HN 0.066 nan 8.210 nan 0.000 0.395 257 Q N 1.284 121.130 119.800 0.077 0.000 2.443 257 Q HA -0.239 4.059 4.340 -0.071 0.000 0.337 257 Q C 1.208 177.249 176.000 0.068 0.000 1.401 257 Q CA 0.425 56.264 55.803 0.059 0.000 0.943 257 Q CB -0.932 27.831 28.738 0.042 0.000 1.177 257 Q HN 0.821 nan 8.270 nan 0.000 0.394 258 A N -0.819 122.061 122.820 0.099 0.000 2.021 258 A HA 0.183 4.461 4.320 -0.071 0.000 0.216 258 A C 0.895 178.536 177.584 0.095 0.000 1.163 258 A CA 1.231 53.339 52.037 0.118 0.000 0.676 258 A CB 0.308 19.418 19.000 0.184 0.000 0.818 258 A HN 0.945 nan 8.150 nan 0.000 0.453 259 C N -3.939 115.401 119.300 0.067 0.000 3.321 259 C HA 0.631 5.048 4.460 -0.071 0.000 0.329 259 C C 0.185 175.150 174.990 -0.041 0.000 1.394 259 C CA -0.470 58.569 59.018 0.034 0.000 1.291 259 C CB 0.807 28.592 27.740 0.075 0.000 1.606 259 C HN 0.324 nan 8.230 nan 0.000 0.463 260 D N 0.820 121.189 120.400 -0.051 0.000 2.277 260 D HA 0.115 4.712 4.640 -0.071 0.000 0.209 260 D C 0.775 176.980 176.300 -0.157 0.000 0.970 260 D CA 1.441 55.395 54.000 -0.076 0.000 0.874 260 D CB 0.525 41.312 40.800 -0.022 0.000 0.982 260 D HN 0.868 nan 8.370 nan 0.000 0.504 261 S N -0.534 115.054 115.700 -0.186 0.000 2.596 261 S HA 0.575 5.002 4.470 -0.071 0.000 0.270 261 S C -1.071 173.434 174.600 -0.158 0.000 1.155 261 S CA -0.939 57.115 58.200 -0.244 0.000 0.827 261 S CB 1.654 64.768 63.200 -0.143 0.000 1.130 261 S HN -0.154 nan 8.310 nan 0.000 0.467 262 F N 1.708 121.620 119.950 -0.064 0.000 2.458 262 F HA 0.576 5.090 4.527 -0.022 0.000 0.330 262 F C 0.497 176.245 175.800 -0.086 0.000 1.082 262 F CA -1.571 56.389 58.000 -0.066 0.000 0.995 262 F CB 1.363 40.337 39.000 -0.043 0.000 1.170 262 F HN 0.668 nan 8.300 nan 0.000 0.478 263 N N 3.095 121.865 118.700 0.118 0.000 2.485 263 N HA 0.227 4.925 4.740 -0.071 0.000 0.243 263 N C -1.463 174.052 175.510 0.007 0.000 0.987 263 N CA -0.400 52.663 53.050 0.021 0.000 0.940 263 N CB 0.710 39.172 38.487 -0.040 0.000 1.122 263 N HN 0.565 nan 8.380 nan 0.000 0.509 264 L N 3.734 124.975 121.223 0.030 0.000 2.265 264 L HA 0.448 4.746 4.340 -0.071 0.000 0.288 264 L C -0.525 176.362 176.870 0.028 0.000 1.058 264 L CA 0.123 54.974 54.840 0.018 0.000 0.809 264 L CB 0.301 42.387 42.059 0.044 0.000 1.179 264 L HN 0.365 nan 8.230 nan 0.000 0.429 265 K N 5.599 126.010 120.400 0.019 0.000 2.443 265 K HA 0.326 4.604 4.320 -0.071 0.000 0.252 265 K C 0.600 177.242 176.600 0.071 0.000 0.933 265 K CA -0.711 55.600 56.287 0.039 0.000 0.792 265 K CB 2.137 34.655 32.500 0.031 0.000 1.185 265 K HN 0.598 nan 8.250 nan 0.000 0.425 266 L N 0.833 122.086 121.223 0.050 0.000 2.079 266 L HA -0.254 4.044 4.340 -0.071 0.000 0.210 266 L C 2.152 179.076 176.870 0.089 0.000 1.081 266 L CA 1.709 56.578 54.840 0.048 0.000 0.752 266 L CB -0.614 41.451 42.059 0.011 0.000 0.896 266 L HN 0.712 nan 8.230 nan 0.000 0.433 267 S N -0.381 115.413 115.700 0.156 0.000 2.399 267 S HA -0.164 4.264 4.470 -0.071 0.000 0.231 267 S C 1.841 176.569 174.600 0.213 0.000 1.022 267 S CA 0.851 59.159 58.200 0.180 0.000 0.983 267 S CB -0.230 63.125 63.200 0.257 0.000 0.803 267 S HN 0.442 nan 8.310 nan 0.000 0.480 268 K N 1.687 122.224 120.400 0.229 0.000 2.167 268 K HA 0.061 4.338 4.320 -0.071 0.000 0.203 268 K C 2.049 178.693 176.600 0.072 0.000 1.052 268 K CA 1.242 57.621 56.287 0.153 0.000 0.956 268 K CB -0.174 32.393 32.500 0.112 0.000 0.735 268 K HN 0.571 nan 8.250 nan 0.000 0.451 269 S N 0.113 115.847 115.700 0.056 0.000 2.671 269 S HA 0.312 4.740 4.470 -0.071 0.000 0.220 269 S C 0.896 175.521 174.600 0.041 0.000 0.951 269 S CA 0.177 58.394 58.200 0.028 0.000 0.932 269 S CB 0.343 63.548 63.200 0.007 0.000 0.777 269 S HN 0.277 nan 8.310 nan 0.000 0.508 270 A N -0.450 122.402 122.820 0.053 0.000 2.860 270 A HA 0.237 4.515 4.320 -0.071 0.000 0.267 270 A C 1.196 178.827 177.584 0.077 0.000 1.421 270 A CA 0.768 52.838 52.037 0.055 0.000 0.831 270 A CB -1.859 17.163 19.000 0.036 0.000 1.041 270 A HN 2.280 nan 8.150 nan 0.000 0.623 271 G N -2.564 106.282 108.800 0.077 0.000 2.315 271 G HA2 0.264 4.181 3.960 -0.071 0.000 0.296 271 G HA3 0.264 4.181 3.960 -0.071 0.000 0.296 271 G C 0.364 175.300 174.900 0.061 0.000 1.289 271 G CA -0.211 44.946 45.100 0.095 0.000 0.996 271 G HN 0.799 nan 8.290 nan 0.000 0.487 272 I N 0.750 121.348 120.570 0.047 0.000 2.400 272 I HA -0.045 4.083 4.170 -0.071 0.000 0.248 272 I C 3.040 179.145 176.117 -0.020 0.000 1.109 272 I CA 1.862 63.100 61.300 -0.103 0.000 1.425 272 I CB -0.491 37.204 38.000 -0.508 0.000 1.094 272 I HN 0.655 nan 8.210 nan 0.000 0.425 273 T N 0.633 115.289 114.554 0.170 0.000 2.624 273 T HA -0.286 4.022 4.350 -0.071 0.000 0.268 273 T C 1.685 176.430 174.700 0.076 0.000 1.041 273 T CA 2.314 64.531 62.100 0.195 0.000 1.159 273 T CB -0.487 68.511 68.868 0.216 0.000 0.863 273 T HN 0.286 nan 8.240 nan 0.000 0.434 274 N N 0.581 119.312 118.700 0.052 0.000 2.376 274 N HA 0.155 4.852 4.740 -0.071 0.000 0.177 274 N C 1.859 177.359 175.510 -0.017 0.000 1.024 274 N CA 0.798 53.852 53.050 0.006 0.000 0.893 274 N CB -0.307 38.183 38.487 0.006 0.000 0.980 274 N HN 0.365 nan 8.380 nan 0.000 0.439 275 A N 0.545 123.361 122.820 -0.007 0.000 1.940 275 A HA -0.095 4.183 4.320 -0.071 0.000 0.219 275 A C 2.094 179.668 177.584 -0.017 0.000 1.176 275 A CA 0.947 52.974 52.037 -0.015 0.000 0.631 275 A CB -0.733 18.261 19.000 -0.009 0.000 0.814 275 A HN 0.344 nan 8.150 nan 0.000 0.446 276 L N -0.407 120.805 121.223 -0.017 0.000 2.046 276 L HA -0.219 4.078 4.340 -0.071 0.000 0.208 276 L C 2.391 179.250 176.870 -0.018 0.000 1.077 276 L CA 1.288 56.120 54.840 -0.014 0.000 0.747 276 L CB -0.745 41.308 42.059 -0.010 0.000 0.896 276 L HN 0.393 nan 8.230 nan 0.000 0.432 277 N N 0.548 119.230 118.700 -0.030 0.000 2.069 277 N HA -0.167 4.530 4.740 -0.071 0.000 0.191 277 N C 1.910 177.390 175.510 -0.049 0.000 1.031 277 N CA 1.447 54.466 53.050 -0.052 0.000 0.852 277 N CB -0.256 38.177 38.487 -0.089 0.000 1.018 277 N HN 0.316 nan 8.380 nan 0.000 0.423 278 I N 1.020 121.558 120.570 -0.054 0.000 2.208 278 I HA -0.263 3.865 4.170 -0.071 0.000 0.245 278 I C 2.057 178.195 176.117 0.035 0.000 1.097 278 I CA 0.964 62.240 61.300 -0.041 0.000 1.363 278 I CB -0.272 37.675 38.000 -0.089 0.000 1.051 278 I HN 0.065 nan 8.210 nan 0.000 0.413 279 I N 0.491 121.075 120.570 0.024 0.000 2.179 279 I HA -0.319 3.809 4.170 -0.071 0.000 0.242 279 I C 2.788 178.916 176.117 0.019 0.000 1.088 279 I CA 1.384 62.706 61.300 0.036 0.000 1.357 279 I CB -0.358 37.655 38.000 0.022 0.000 1.051 279 I HN 0.186 nan 8.210 nan 0.000 0.409 280 R N 1.494 121.993 120.500 -0.001 0.000 2.083 280 R HA -0.174 4.123 4.340 -0.071 0.000 0.237 280 R C 2.162 178.451 176.300 -0.018 0.000 1.137 280 R CA 1.704 57.794 56.100 -0.017 0.000 0.951 280 R CB -0.593 29.693 30.300 -0.023 0.000 0.851 280 R HN 0.283 nan 8.270 nan 0.000 0.434 281 L N 0.010 121.235 121.223 0.004 0.000 2.012 281 L HA -0.130 4.168 4.340 -0.071 0.000 0.210 281 L C 2.670 179.561 176.870 0.035 0.000 1.073 281 L CA 1.468 56.323 54.840 0.025 0.000 0.748 281 L CB -0.757 41.336 42.059 0.058 0.000 0.891 281 L HN 0.411 nan 8.230 nan 0.000 0.431 282 A N -0.311 122.560 122.820 0.085 0.000 1.972 282 A HA -0.228 4.050 4.320 -0.071 0.000 0.219 282 A C 2.151 179.690 177.584 -0.074 0.000 1.169 282 A CA 1.695 53.745 52.037 0.022 0.000 0.635 282 A CB -0.426 18.629 19.000 0.092 0.000 0.810 282 A HN 0.464 nan 8.150 nan 0.000 0.446 283 E N -0.426 119.729 120.200 -0.074 0.000 2.031 283 E HA -0.239 4.069 4.350 -0.071 0.000 0.193 283 E C 2.209 178.641 176.600 -0.280 0.000 0.994 283 E CA 1.488 57.805 56.400 -0.139 0.000 0.800 283 E CB -0.224 29.422 29.700 -0.090 0.000 0.752 283 E HN 0.730 nan 8.360 nan 0.000 0.447 284 Q N -0.555 119.123 119.800 -0.203 0.000 2.368 284 Q HA -0.094 4.204 4.340 -0.071 0.000 0.210 284 Q C 1.163 176.993 176.000 -0.283 0.000 0.982 284 Q CA 1.071 56.737 55.803 -0.228 0.000 0.884 284 Q CB 0.144 28.823 28.738 -0.099 0.000 0.933 284 Q HN 0.158 nan 8.270 nan 0.000 0.460 285 A N -0.586 122.094 122.820 -0.233 0.000 2.564 285 A HA 0.096 4.374 4.320 -0.071 0.000 0.279 285 A C -0.638 176.914 177.584 -0.053 0.000 1.232 285 A CA -0.469 51.505 52.037 -0.106 0.000 0.950 285 A CB -0.010 18.959 19.000 -0.050 0.000 1.138 285 A HN 0.386 nan 8.150 nan 0.000 0.526 286 H N -1.021 118.023 119.070 -0.044 0.000 2.557 286 H HA -0.169 4.349 4.556 -0.063 0.000 0.319 286 H C -0.162 175.119 175.328 -0.077 0.000 1.102 286 H CA 1.298 57.316 56.048 -0.050 0.000 1.126 286 H CB -1.375 28.365 29.762 -0.036 0.000 1.498 286 H HN 0.576 nan 8.280 nan 0.000 0.411 287 M N 2.107 121.670 119.600 -0.061 0.000 2.167 287 M HA 0.263 4.701 4.480 -0.071 0.000 0.333 287 M C -2.107 174.120 176.300 -0.121 0.000 1.030 287 M CA -1.561 53.655 55.300 -0.140 0.000 0.963 287 M CB 2.100 34.507 32.600 -0.323 0.000 1.589 287 M HN -0.117 nan 8.290 nan 0.000 0.431 288 P HA 0.124 nan 4.420 nan 0.000 0.268 288 P C -1.097 176.176 177.300 -0.044 0.000 1.205 288 P CA -0.213 62.850 63.100 -0.062 0.000 0.771 288 P CB 0.809 32.521 31.700 0.020 0.000 0.858 289 V N 3.773 123.657 119.914 -0.051 0.000 2.555 289 V HA 0.311 4.389 4.120 -0.071 0.000 0.302 289 V C 0.280 176.361 176.094 -0.021 0.000 1.038 289 V CA -0.547 61.756 62.300 0.005 0.000 0.887 289 V CB 1.616 33.456 31.823 0.029 0.000 0.991 289 V HN 0.549 nan 8.190 nan 0.000 0.434 290 Q N 3.247 123.065 119.800 0.030 0.000 2.314 290 Q HA 0.583 4.880 4.340 -0.071 0.000 0.259 290 Q C -1.389 174.599 176.000 -0.020 0.000 0.951 290 Q CA -0.456 55.339 55.803 -0.014 0.000 0.909 290 Q CB 1.920 30.667 28.738 0.014 0.000 1.236 290 Q HN 0.596 nan 8.270 nan 0.000 0.444 291 V N 4.068 123.955 119.914 -0.046 0.000 2.498 291 V HA 0.620 4.698 4.120 -0.071 0.000 0.279 291 V C 0.651 176.900 176.094 0.259 0.000 1.048 291 V CA 0.245 62.635 62.300 0.149 0.000 0.967 291 V CB 0.979 33.000 31.823 0.330 0.000 0.988 291 V HN 0.957 nan 8.190 nan 0.000 0.473 292 G N 2.507 111.466 108.800 0.266 0.000 3.195 292 G HA2 0.916 4.834 3.960 -0.071 0.000 0.217 292 G HA3 0.916 4.834 3.960 -0.071 0.000 0.217 292 G C -0.216 174.808 174.900 0.205 0.000 1.166 292 G CA -0.125 45.161 45.100 0.309 0.000 0.812 292 G HN 1.203 nan 8.290 nan 0.000 0.617 293 G N -2.223 106.573 108.800 -0.006 0.000 2.335 293 G HA2 0.479 4.397 3.960 -0.071 0.000 0.291 293 G HA3 0.479 4.397 3.960 -0.071 0.000 0.291 293 G C -1.029 173.636 174.900 -0.392 0.000 1.261 293 G CA -0.378 44.582 45.100 -0.232 0.000 0.871 293 G HN 0.448 nan 8.290 nan 0.000 0.491 294 F N -1.444 118.529 119.950 0.038 0.000 2.186 294 F HA 0.599 5.078 4.527 -0.079 0.000 0.195 294 F C 1.332 177.272 175.800 0.234 0.000 1.284 294 F CA -0.369 57.677 58.000 0.077 0.000 1.259 294 F CB -0.025 39.041 39.000 0.110 0.000 1.795 294 F HN 0.193 nan 8.300 nan 0.000 0.270 295 L N 0.886 122.434 121.223 0.541 0.000 2.928 295 L HA 0.297 4.595 4.340 -0.071 0.000 0.246 295 L C -0.516 176.656 176.870 0.503 0.000 1.239 295 L CA -0.132 54.970 54.840 0.436 0.000 1.035 295 L CB -1.336 40.912 42.059 0.315 0.000 1.360 295 L HN 0.160 nan 8.230 nan 0.000 0.529 296 E N -0.271 120.181 120.200 0.421 0.000 2.459 296 E HA 0.105 4.413 4.350 -0.071 0.000 0.264 296 E C 0.940 177.812 176.600 0.452 0.000 1.055 296 E CA 0.325 56.918 56.400 0.321 0.000 0.957 296 E CB 0.413 30.100 29.700 -0.022 0.000 0.952 296 E HN 0.358 nan 8.360 nan 0.000 0.448 297 S N 2.133 118.043 115.700 0.349 0.000 2.640 297 S HA 0.154 4.582 4.470 -0.071 0.000 0.262 297 S C 1.002 175.632 174.600 0.050 0.000 1.232 297 S CA -0.470 57.773 58.200 0.072 0.000 0.988 297 S CB 0.747 64.080 63.200 0.220 0.000 1.034 297 S HN 0.535 nan 8.310 nan 0.000 0.569 298 R N -0.596 119.842 120.500 -0.103 0.000 2.200 298 R HA -0.034 4.263 4.340 -0.071 0.000 0.234 298 R C 2.122 178.403 176.300 -0.032 0.000 1.127 298 R CA 1.080 57.166 56.100 -0.022 0.000 0.989 298 R CB -0.797 29.470 30.300 -0.055 0.000 0.869 298 R HN 0.680 nan 8.270 nan 0.000 0.459 299 L N -0.160 121.007 121.223 -0.093 0.000 2.005 299 L HA -0.061 4.237 4.340 -0.071 0.000 0.207 299 L C 2.270 179.114 176.870 -0.043 0.000 1.072 299 L CA 1.896 56.650 54.840 -0.143 0.000 0.744 299 L CB -0.672 41.200 42.059 -0.312 0.000 0.895 299 L HN 0.178 nan 8.230 nan 0.000 0.433 300 G N -0.673 108.128 108.800 0.002 0.000 2.446 300 G HA2 -0.315 3.602 3.960 -0.071 0.000 0.217 300 G HA3 -0.315 3.602 3.960 -0.071 0.000 0.217 300 G C 1.318 176.103 174.900 -0.191 0.000 1.168 300 G CA 1.001 46.058 45.100 -0.071 0.000 0.771 300 G HN 0.401 nan 8.290 nan 0.000 0.551 301 F N 1.217 121.075 119.950 -0.153 0.000 2.502 301 F HA 0.047 4.535 4.527 -0.066 0.000 0.298 301 F C 2.949 178.514 175.800 -0.392 0.000 1.111 301 F CA 1.308 59.096 58.000 -0.352 0.000 1.445 301 F CB -0.214 38.569 39.000 -0.362 0.000 1.081 301 F HN 0.032 nan 8.300 nan 0.000 0.558 302 T N -0.484 114.031 114.554 -0.065 0.000 2.867 302 T HA -0.141 4.167 4.350 -0.071 0.000 0.268 302 T C 2.316 177.045 174.700 0.048 0.000 1.057 302 T CA 1.150 63.217 62.100 -0.057 0.000 1.136 302 T CB -0.398 68.461 68.868 -0.014 0.000 0.874 302 T HN 0.295 nan 8.240 nan 0.000 0.466 303 A N 1.522 124.357 122.820 0.026 0.000 1.873 303 A HA 0.188 4.466 4.320 -0.071 0.000 0.215 303 A C 2.662 180.260 177.584 0.023 0.000 1.186 303 A CA 1.752 53.826 52.037 0.061 0.000 0.616 303 A CB -1.172 17.828 19.000 0.001 0.000 0.823 303 A HN 0.484 nan 8.150 nan 0.000 0.442 304 A N -0.000 122.753 122.820 -0.111 0.000 1.892 304 A HA 0.058 4.335 4.320 -0.071 0.000 0.218 304 A C 2.521 180.117 177.584 0.019 0.000 1.188 304 A CA 2.467 54.444 52.037 -0.100 0.000 0.631 304 A CB -1.107 17.702 19.000 -0.320 0.000 0.822 304 A HN 1.122 nan 8.150 nan 0.000 0.447 305 A N -1.394 121.347 122.820 -0.131 0.000 1.902 305 A HA -0.194 4.084 4.320 -0.071 0.000 0.217 305 A C 2.060 179.665 177.584 0.035 0.000 1.181 305 A CA 1.584 53.638 52.037 0.029 0.000 0.623 305 A CB -0.959 17.964 19.000 -0.128 0.000 0.818 305 A HN 0.678 nan 8.150 nan 0.000 0.443 306 H N -0.634 118.464 119.070 0.047 0.000 2.319 306 H HA -0.117 4.394 4.556 -0.075 0.000 0.299 306 H C 2.312 177.711 175.328 0.117 0.000 1.092 306 H CA 1.949 58.063 56.048 0.111 0.000 1.302 306 H CB -0.443 29.391 29.762 0.119 0.000 1.373 306 H HN 0.290 nan 8.280 nan 0.000 0.497 307 V N 1.132 121.171 119.914 0.210 0.000 2.407 307 V HA -0.219 3.859 4.120 -0.071 0.000 0.248 307 V C 2.780 178.967 176.094 0.155 0.000 1.055 307 V CA 1.319 63.700 62.300 0.135 0.000 1.049 307 V CB -0.968 30.900 31.823 0.075 0.000 0.662 307 V HN 0.462 nan 8.190 nan 0.000 0.455 308 A N -0.436 122.512 122.820 0.213 0.000 2.076 308 A HA -0.132 4.145 4.320 -0.071 0.000 0.220 308 A C 2.023 179.722 177.584 0.192 0.000 1.160 308 A CA 1.477 53.675 52.037 0.269 0.000 0.653 308 A CB -0.472 18.803 19.000 0.457 0.000 0.801 308 A HN 0.552 nan 8.150 nan 0.000 0.455 309 L N -0.797 120.504 121.223 0.130 0.000 2.591 309 L HA 0.057 4.354 4.340 -0.071 0.000 0.228 309 L C 1.782 178.714 176.870 0.104 0.000 1.133 309 L CA -0.120 54.764 54.840 0.075 0.000 0.880 309 L CB 0.179 42.222 42.059 -0.026 0.000 1.033 309 L HN 0.207 nan 8.230 nan 0.000 0.450 310 V N -1.471 118.508 119.914 0.108 0.000 2.951 310 V HA -0.005 4.073 4.120 -0.071 0.000 0.255 310 V C 0.929 177.057 176.094 0.056 0.000 1.088 310 V CA 0.799 63.152 62.300 0.088 0.000 1.109 310 V CB 0.508 32.373 31.823 0.070 0.000 0.724 310 V HN 0.437 nan 8.190 nan 0.000 0.471 311 S N -1.607 114.123 115.700 0.050 0.000 2.537 311 S HA 0.384 4.812 4.470 -0.071 0.000 0.270 311 S C 0.057 174.668 174.600 0.019 0.000 1.142 311 S CA -0.685 57.531 58.200 0.027 0.000 0.870 311 S CB 1.916 65.125 63.200 0.015 0.000 1.112 311 S HN 0.086 nan 8.310 nan 0.000 0.466 312 K N 1.533 121.937 120.400 0.006 0.000 2.432 312 K HA 0.093 4.371 4.320 -0.071 0.000 0.196 312 K C 1.743 178.325 176.600 -0.031 0.000 1.038 312 K CA 1.178 57.462 56.287 -0.004 0.000 0.986 312 K CB -0.213 32.286 32.500 -0.002 0.000 0.782 312 K HN 0.625 nan 8.250 nan 0.000 0.485 313 T N -0.109 114.425 114.554 -0.033 0.000 3.023 313 T HA 0.112 4.420 4.350 -0.071 0.000 0.266 313 T C 0.430 175.074 174.700 -0.093 0.000 1.093 313 T CA 0.187 62.254 62.100 -0.056 0.000 1.129 313 T CB -0.044 68.798 68.868 -0.044 0.000 0.899 313 T HN 0.043 nan 8.240 nan 0.000 0.491 314 I N 1.729 122.253 120.570 -0.077 0.000 2.416 314 I HA 0.173 4.301 4.170 -0.071 0.000 0.288 314 I C 1.125 177.098 176.117 -0.240 0.000 1.051 314 I CA -0.462 60.758 61.300 -0.134 0.000 1.375 314 I CB 0.971 38.947 38.000 -0.040 0.000 1.407 314 I HN 0.405 nan 8.210 nan 0.000 0.516 315 C N 3.137 122.132 119.300 -0.507 0.000 4.183 315 C HA 0.335 4.753 4.460 -0.071 0.000 0.332 315 C C -0.359 174.086 174.990 -0.908 0.000 2.007 315 C CA -0.609 58.049 59.018 -0.601 0.000 1.657 315 C CB -1.200 26.203 27.740 -0.561 0.000 3.022 315 C HN 0.563 nan 8.230 nan 0.000 0.579 316 Y N 0.359 120.206 120.300 -0.754 0.000 2.524 316 Y HA 0.742 5.244 4.550 -0.079 0.000 0.344 316 Y C -0.581 174.714 175.900 -1.008 0.000 1.012 316 Y CA -1.174 56.556 58.100 -0.616 0.000 1.068 316 Y CB 1.033 39.383 38.460 -0.184 0.000 1.249 316 Y HN 0.203 nan 8.280 nan 0.000 0.468 317 Y N 0.213 120.478 120.300 -0.058 0.000 2.396 317 Y HA 0.371 4.881 4.550 -0.066 0.000 0.332 317 Y C -0.996 174.684 175.900 -0.367 0.000 1.034 317 Y CA -1.363 56.466 58.100 -0.451 0.000 1.057 317 Y CB 1.972 39.999 38.460 -0.722 0.000 1.220 317 Y HN 0.486 nan 8.280 nan 0.000 0.440 318 D N 2.702 122.971 120.400 -0.219 0.000 2.434 318 D HA 0.341 4.939 4.640 -0.071 0.000 0.275 318 D C -1.290 175.165 176.300 0.258 0.000 1.172 318 D CA -0.251 53.751 54.000 0.002 0.000 0.916 318 D CB 0.086 40.919 40.800 0.055 0.000 1.041 318 D HN 0.299 nan 8.370 nan 0.000 0.501 319 F N 1.792 121.734 119.950 -0.013 0.000 2.879 319 F HA 0.201 4.678 4.527 -0.084 0.000 0.354 319 F C 1.131 176.636 175.800 -0.492 0.000 1.291 319 F CA -0.900 56.905 58.000 -0.325 0.000 1.238 319 F CB 0.323 39.262 39.000 -0.102 0.000 1.005 319 F HN 0.290 nan 8.300 nan 0.000 0.508 320 D N -1.791 118.432 120.400 -0.296 0.000 2.324 320 D HA -0.099 4.499 4.640 -0.071 0.000 0.212 320 D C 1.715 177.729 176.300 -0.476 0.000 0.984 320 D CA 1.160 54.945 54.000 -0.357 0.000 0.885 320 D CB -0.853 39.604 40.800 -0.571 0.000 0.996 320 D HN 0.255 nan 8.370 nan 0.000 0.505 321 T N -0.627 113.652 114.554 -0.460 0.000 2.778 321 T HA -0.100 4.208 4.350 -0.071 0.000 0.269 321 T C -0.794 173.777 174.700 -0.216 0.000 1.050 321 T CA 1.050 62.975 62.100 -0.291 0.000 1.137 321 T CB -1.557 67.228 68.868 -0.137 0.000 0.860 321 T HN 0.106 nan 8.240 nan 0.000 0.468 322 P HA 0.057 nan 4.420 nan 0.000 0.218 322 P C 1.469 178.459 177.300 -0.517 0.000 1.148 322 P CA 0.734 63.396 63.100 -0.730 0.000 0.822 322 P CB -0.353 31.011 31.700 -0.560 0.000 0.784 323 L N -2.123 118.873 121.223 -0.378 0.000 2.549 323 L HA -0.051 4.247 4.340 -0.071 0.000 0.230 323 L C 1.985 178.869 176.870 0.023 0.000 1.162 323 L CA 1.063 55.785 54.840 -0.196 0.000 0.834 323 L CB -0.796 41.207 42.059 -0.092 0.000 0.947 323 L HN 0.062 nan 8.230 nan 0.000 0.452 324 M N -1.609 118.040 119.600 0.083 0.000 2.428 324 M HA 0.133 4.571 4.480 -0.071 0.000 0.239 324 M C -0.177 176.288 176.300 0.276 0.000 1.121 324 M CA -0.066 55.341 55.300 0.179 0.000 1.019 324 M CB 0.321 33.003 32.600 0.136 0.000 1.485 324 M HN -0.087 nan 8.290 nan 0.000 0.484 325 F N 1.546 121.478 119.950 -0.030 0.000 2.471 325 F HA 0.052 4.536 4.527 -0.072 0.000 0.353 325 F C 1.613 177.405 175.800 -0.014 0.000 1.113 325 F CA -0.216 57.773 58.000 -0.018 0.000 1.262 325 F CB 0.268 39.257 39.000 -0.018 0.000 1.146 325 F HN 0.085 nan 8.300 nan 0.000 0.578 326 E N 1.188 121.455 120.200 0.113 0.000 2.150 326 E HA 0.068 4.376 4.350 -0.071 0.000 0.193 326 E C -0.055 176.599 176.600 0.091 0.000 0.985 326 E CA 0.931 57.373 56.400 0.070 0.000 0.814 326 E CB 0.201 29.914 29.700 0.021 0.000 0.752 326 E HN 0.526 nan 8.360 nan 0.000 0.466 327 A N 1.037 123.938 122.820 0.134 0.000 2.459 327 A HA 0.238 4.515 4.320 -0.071 0.000 0.296 327 A C -1.617 176.054 177.584 0.145 0.000 1.039 327 A CA -0.777 51.324 52.037 0.107 0.000 0.698 327 A CB 1.505 20.552 19.000 0.079 0.000 1.261 327 A HN -0.047 nan 8.150 nan 0.000 0.405 328 D N 3.616 124.049 120.400 0.055 0.000 2.380 328 D HA 0.434 5.031 4.640 -0.071 0.000 0.230 328 D C -1.390 174.863 176.300 -0.079 0.000 1.154 328 D CA -1.516 52.479 54.000 -0.008 0.000 0.859 328 D CB 1.260 42.021 40.800 -0.065 0.000 1.045 328 D HN 0.255 nan 8.370 nan 0.000 0.495 329 P HA 0.079 nan 4.420 nan 0.000 0.255 329 P C -0.115 177.056 177.300 -0.216 0.000 1.248 329 P CA -0.155 62.709 63.100 -0.394 0.000 0.807 329 P CB 0.470 31.524 31.700 -1.077 0.000 1.150 330 V N 1.411 121.222 119.914 -0.173 0.000 2.509 330 V HA 0.288 4.365 4.120 -0.071 0.000 0.284 330 V C 0.689 176.658 176.094 -0.209 0.000 1.047 330 V CA -0.650 61.492 62.300 -0.262 0.000 0.952 330 V CB 1.578 33.236 31.823 -0.276 0.000 0.988 330 V HN 0.008 nan 8.190 nan 0.000 0.469 331 R N 2.953 123.302 120.500 -0.251 0.000 2.295 331 R HA 0.612 4.910 4.340 -0.071 0.000 0.324 331 R C 0.588 176.780 176.300 -0.181 0.000 0.968 331 R CA 0.778 56.774 56.100 -0.172 0.000 0.837 331 R CB 0.956 31.173 30.300 -0.140 0.000 1.133 331 R HN 1.080 nan 8.270 nan 0.000 0.450 332 G N 2.566 111.294 108.800 -0.120 0.000 2.498 332 G HA2 0.082 4.000 3.960 -0.071 0.000 0.245 332 G HA3 0.082 4.000 3.960 -0.071 0.000 0.245 332 G C 0.299 175.138 174.900 -0.102 0.000 1.204 332 G CA -0.406 44.635 45.100 -0.098 0.000 0.933 332 G HN 1.522 nan 8.290 nan 0.000 0.574 333 G N -1.198 107.549 108.800 -0.089 0.000 2.782 333 G HA2 0.290 4.208 3.960 -0.071 0.000 0.228 333 G HA3 0.290 4.208 3.960 -0.071 0.000 0.228 333 G C 0.469 175.320 174.900 -0.082 0.000 1.372 333 G CA 0.573 45.622 45.100 -0.086 0.000 0.862 333 G HN 2.439 nan 8.290 nan 0.000 0.547 334 I N -1.705 118.802 120.570 -0.105 0.000 2.752 334 I HA 0.551 4.678 4.170 -0.071 0.000 0.287 334 I C 0.908 176.953 176.117 -0.120 0.000 1.188 334 I CA -0.558 60.649 61.300 -0.156 0.000 1.427 334 I CB 1.007 38.865 38.000 -0.237 0.000 1.365 334 I HN 1.183 nan 8.210 nan 0.000 0.585 335 V N 6.411 126.244 119.914 -0.135 0.000 2.555 335 V HA 0.461 4.539 4.120 -0.071 0.000 0.302 335 V C -0.956 175.079 176.094 -0.099 0.000 1.038 335 V CA -0.564 61.709 62.300 -0.044 0.000 0.887 335 V CB 1.362 33.171 31.823 -0.022 0.000 0.991 335 V HN 0.652 nan 8.190 nan 0.000 0.434 336 Y N 5.137 125.414 120.300 -0.039 0.000 2.365 336 Y HA 0.487 4.995 4.550 -0.071 0.000 0.340 336 Y C 0.900 176.772 175.900 -0.047 0.000 1.016 336 Y CA -0.003 58.083 58.100 -0.023 0.000 1.196 336 Y CB 1.048 39.517 38.460 0.014 0.000 1.167 336 Y HN 0.698 nan 8.280 nan 0.000 0.509 337 Q N 1.917 121.737 119.800 0.033 0.000 2.364 337 Q HA 0.323 4.621 4.340 -0.071 0.000 0.204 337 Q C -0.599 175.367 176.000 -0.056 0.000 1.002 337 Q CA -1.280 54.511 55.803 -0.019 0.000 1.012 337 Q CB 0.989 29.697 28.738 -0.049 0.000 1.188 337 Q HN 0.587 nan 8.270 nan 0.000 0.522 338 Q N 0.179 119.928 119.800 -0.086 0.000 2.417 338 Q HA 0.222 4.520 4.340 -0.071 0.000 0.241 338 Q C -0.506 175.403 176.000 -0.150 0.000 1.008 338 Q CA -0.187 55.533 55.803 -0.139 0.000 0.901 338 Q CB 0.611 29.283 28.738 -0.110 0.000 1.259 338 Q HN 0.557 nan 8.270 nan 0.000 0.489 339 R N -0.227 120.142 120.500 -0.218 0.000 3.954 339 R HA -0.220 4.078 4.340 -0.071 0.000 0.422 339 R C 0.768 176.987 176.300 -0.135 0.000 1.091 339 R CA 0.495 56.494 56.100 -0.168 0.000 1.168 339 R CB -2.339 27.911 30.300 -0.082 0.000 1.752 339 R HN 1.242 nan 8.270 nan 0.000 0.547 340 G N 0.338 109.019 108.800 -0.199 0.000 2.143 340 G HA2 -0.312 3.605 3.960 -0.071 0.000 0.248 340 G HA3 -0.312 3.605 3.960 -0.071 0.000 0.248 340 G C 0.258 175.197 174.900 0.066 0.000 0.991 340 G CA 0.326 45.463 45.100 0.062 0.000 0.689 340 G HN 0.379 nan 8.290 nan 0.000 0.522 341 I N 1.337 121.889 120.570 -0.030 0.000 2.529 341 I HA 0.283 4.410 4.170 -0.071 0.000 0.284 341 I C 0.720 176.761 176.117 -0.127 0.000 1.082 341 I CA -0.369 60.882 61.300 -0.081 0.000 1.406 341 I CB 0.677 38.625 38.000 -0.086 0.000 1.405 341 I HN -0.053 nan 8.210 nan 0.000 0.548 342 I N 5.737 126.190 120.570 -0.195 0.000 2.441 342 I HA 0.369 4.497 4.170 -0.071 0.000 0.295 342 I C -0.021 175.960 176.117 -0.227 0.000 0.994 342 I CA -0.469 60.672 61.300 -0.264 0.000 1.144 342 I CB 1.526 39.360 38.000 -0.277 0.000 1.314 342 I HN 0.604 nan 8.210 nan 0.000 0.445 343 E N 4.157 124.230 120.200 -0.212 0.000 2.179 343 E HA 0.496 4.804 4.350 -0.071 0.000 0.275 343 E C -1.178 175.303 176.600 -0.199 0.000 0.945 343 E CA -0.680 55.611 56.400 -0.182 0.000 0.792 343 E CB 2.873 32.495 29.700 -0.130 0.000 1.125 343 E HN 0.268 nan 8.360 nan 0.000 0.397 344 V N 4.925 124.704 119.914 -0.225 0.000 2.427 344 V HA 0.255 4.333 4.120 -0.071 0.000 0.286 344 V C -2.142 173.860 176.094 -0.153 0.000 1.034 344 V CA -1.957 60.180 62.300 -0.272 0.000 0.893 344 V CB 1.192 32.756 31.823 -0.432 0.000 0.982 344 V HN 0.620 nan 8.190 nan 0.000 0.452 345 P HA 0.101 nan 4.420 nan 0.000 0.268 345 P C 0.196 177.590 177.300 0.157 0.000 1.208 345 P CA 0.135 63.255 63.100 0.033 0.000 0.777 345 P CB 0.850 32.592 31.700 0.070 0.000 0.875 346 E N -0.288 119.994 120.200 0.136 0.000 2.526 346 E HA 0.031 4.339 4.350 -0.071 0.000 0.208 346 E C 0.156 176.826 176.600 0.116 0.000 0.997 346 E CA 0.002 56.511 56.400 0.182 0.000 0.961 346 E CB 0.098 29.877 29.700 0.131 0.000 1.030 346 E HN 0.556 nan 8.360 nan 0.000 0.483 347 T N -1.548 113.059 114.554 0.089 0.000 2.828 347 T HA 0.568 4.875 4.350 -0.071 0.000 0.290 347 T C 0.645 175.369 174.700 0.040 0.000 1.019 347 T CA -0.459 61.670 62.100 0.049 0.000 1.031 347 T CB 1.453 70.339 68.868 0.031 0.000 1.001 347 T HN 0.100 nan 8.240 nan 0.000 0.531 348 A N 0.977 123.804 122.820 0.011 0.000 2.483 348 A HA 0.594 4.872 4.320 -0.071 0.000 0.238 348 A C 1.345 178.918 177.584 -0.018 0.000 1.070 348 A CA 0.336 52.366 52.037 -0.011 0.000 0.770 348 A CB -1.273 17.720 19.000 -0.011 0.000 1.008 348 A HN 2.336 nan 8.150 nan 0.000 0.497 349 G N -0.261 108.502 108.800 -0.061 0.000 2.584 349 G HA2 -0.174 3.744 3.960 -0.071 0.000 0.229 349 G HA3 -0.174 3.744 3.960 -0.071 0.000 0.229 349 G C 0.794 175.626 174.900 -0.112 0.000 1.320 349 G CA 0.037 45.088 45.100 -0.082 0.000 0.891 349 G HN 1.355 nan 8.290 nan 0.000 0.573 350 L N 1.185 122.362 121.223 -0.077 0.000 2.079 350 L HA 0.148 4.446 4.340 -0.071 0.000 0.210 350 L C 2.463 179.379 176.870 0.076 0.000 1.081 350 L CA 2.578 57.380 54.840 -0.063 0.000 0.752 350 L CB -0.878 41.184 42.059 0.006 0.000 0.896 350 L HN 2.486 nan 8.230 nan 0.000 0.433 351 G N -0.541 108.287 108.800 0.046 0.000 2.149 351 G HA2 -0.159 3.758 3.960 -0.071 0.000 0.235 351 G HA3 -0.159 3.758 3.960 -0.071 0.000 0.235 351 G C 0.045 174.940 174.900 -0.009 0.000 1.018 351 G CA 0.323 45.456 45.100 0.056 0.000 0.728 351 G HN 0.850 nan 8.290 nan 0.000 0.508 352 A N -1.691 121.085 122.820 -0.073 0.000 2.594 352 A HA 1.096 5.374 4.320 -0.071 0.000 0.295 352 A C 0.297 177.654 177.584 -0.380 0.000 1.071 352 A CA 0.212 52.130 52.037 -0.200 0.000 0.685 352 A CB 1.397 20.276 19.000 -0.201 0.000 1.285 352 A HN 2.002 nan 8.150 nan 0.000 0.405 353 G N -0.888 107.567 108.800 -0.575 0.000 2.731 353 G HA2 0.591 4.509 3.960 -0.071 0.000 0.309 353 G HA3 0.591 4.509 3.960 -0.071 0.000 0.309 353 G C -1.962 172.395 174.900 -0.905 0.000 1.273 353 G CA -0.452 44.039 45.100 -1.015 0.000 0.798 353 G HN 0.604 nan 8.290 nan 0.000 0.509 354 Y N 0.039 120.035 120.300 -0.507 0.000 2.409 354 Y HA 0.592 5.099 4.550 -0.072 0.000 0.339 354 Y C 0.744 176.581 175.900 -0.105 0.000 1.033 354 Y CA -0.580 57.388 58.100 -0.220 0.000 1.094 354 Y CB 1.989 40.402 38.460 -0.078 0.000 1.210 354 Y HN 0.503 nan 8.280 nan 0.000 0.456 355 Q N 2.594 122.436 119.800 0.069 0.000 2.394 355 Q HA -0.032 4.266 4.340 -0.071 0.000 0.303 355 Q C -0.466 175.611 176.000 0.129 0.000 1.117 355 Q CA 0.112 55.952 55.803 0.062 0.000 0.966 355 Q CB 0.408 29.168 28.738 0.037 0.000 1.275 355 Q HN 0.575 nan 8.270 nan 0.000 0.429 356 K N 1.686 122.140 120.400 0.089 0.000 2.448 356 K HA 0.039 4.317 4.320 -0.071 0.000 0.278 356 K C -0.216 176.452 176.600 0.113 0.000 1.009 356 K CA 0.395 56.738 56.287 0.094 0.000 0.995 356 K CB 0.301 32.839 32.500 0.064 0.000 0.917 356 K HN 0.776 nan 8.250 nan 0.000 0.481 357 D N 0.080 120.543 120.400 0.105 0.000 2.931 357 D HA -0.363 4.234 4.640 -0.071 0.000 0.228 357 D C 0.190 176.549 176.300 0.099 0.000 1.180 357 D CA 1.698 55.750 54.000 0.086 0.000 0.784 357 D CB -1.848 38.990 40.800 0.063 0.000 1.093 357 D HN 0.811 nan 8.370 nan 0.000 0.421 358 Y N 0.451 120.766 120.300 0.025 0.000 2.184 358 Y HA 0.083 4.590 4.550 -0.071 0.000 0.290 358 Y C 1.974 177.859 175.900 -0.025 0.000 1.129 358 Y CA 1.623 59.729 58.100 0.011 0.000 1.144 358 Y CB -0.317 38.160 38.460 0.029 0.000 0.995 358 Y HN 0.211 nan 8.280 nan 0.000 0.513 359 L N 0.164 121.297 121.223 -0.150 0.000 2.083 359 L HA -0.201 4.097 4.340 -0.071 0.000 0.209 359 L C 2.624 179.442 176.870 -0.086 0.000 1.083 359 L CA 1.591 56.247 54.840 -0.307 0.000 0.752 359 L CB -0.849 41.016 42.059 -0.325 0.000 0.899 359 L HN 0.394 nan 8.230 nan 0.000 0.433 360 S N -0.568 115.125 115.700 -0.012 0.000 2.474 360 S HA -0.070 4.358 4.470 -0.071 0.000 0.235 360 S C 1.821 176.414 174.600 -0.011 0.000 0.997 360 S CA 0.782 59.005 58.200 0.038 0.000 0.949 360 S CB -0.478 62.749 63.200 0.045 0.000 0.766 360 S HN 0.438 nan 8.310 nan 0.000 0.517 361 G N 0.450 109.196 108.800 -0.089 0.000 2.939 361 G HA2 0.353 4.271 3.960 -0.071 0.000 0.210 361 G HA3 0.353 4.271 3.960 -0.071 0.000 0.210 361 G C 0.195 175.017 174.900 -0.129 0.000 1.160 361 G CA -0.199 44.840 45.100 -0.102 0.000 0.770 361 G HN 0.351 nan 8.290 nan 0.000 0.543 362 L N 0.566 121.702 121.223 -0.145 0.000 2.399 362 L HA 0.330 4.627 4.340 -0.071 0.000 0.266 362 L C 0.522 177.371 176.870 -0.035 0.000 1.114 362 L CA -1.182 53.590 54.840 -0.113 0.000 0.804 362 L CB 1.487 43.480 42.059 -0.110 0.000 1.146 362 L HN 0.186 nan 8.230 nan 0.000 0.451 363 E N 3.625 123.775 120.200 -0.084 0.000 2.351 363 E HA 0.164 4.471 4.350 -0.071 0.000 0.266 363 E C -0.674 175.887 176.600 -0.066 0.000 1.031 363 E CA -0.101 56.234 56.400 -0.109 0.000 0.911 363 E CB 0.436 30.004 29.700 -0.219 0.000 0.986 363 E HN 0.553 nan 8.360 nan 0.000 0.446 364 K N 4.496 124.883 120.400 -0.022 0.000 2.482 364 K HA 0.572 4.850 4.320 -0.071 0.000 0.257 364 K C -1.344 175.286 176.600 0.050 0.000 0.969 364 K CA -0.924 55.332 56.287 -0.052 0.000 0.842 364 K CB 1.640 33.929 32.500 -0.352 0.000 1.359 364 K HN 0.554 nan 8.250 nan 0.000 0.441 365 I N 0.364 120.916 120.570 -0.030 0.000 2.969 365 I HA 0.481 4.609 4.170 -0.071 0.000 0.307 365 I C -1.738 174.264 176.117 -0.193 0.000 1.149 365 I CA -0.862 60.377 61.300 -0.102 0.000 1.008 365 I CB 2.293 40.198 38.000 -0.158 0.000 1.232 365 I HN 0.899 nan 8.210 nan 0.000 0.435 366 C N 7.745 126.962 119.300 -0.139 0.000 2.432 366 C HA 0.566 4.984 4.460 -0.071 0.000 0.334 366 C C -0.938 173.999 174.990 -0.088 0.000 1.155 366 C CA -0.654 58.293 59.018 -0.118 0.000 1.335 366 C CB 0.148 27.828 27.740 -0.099 0.000 1.964 366 C HN 0.485 nan 8.230 nan 0.000 0.444 367 I N 6.533 127.061 120.570 -0.070 0.000 2.297 367 I HA 0.389 4.516 4.170 -0.071 0.000 0.291 367 I C 0.524 176.624 176.117 -0.029 0.000 1.033 367 I CA 0.501 61.774 61.300 -0.045 0.000 1.253 367 I CB -0.458 37.527 38.000 -0.026 0.000 1.396 367 I HN 0.925 nan 8.210 nan 0.000 0.476 368 N N 0.000 118.681 118.700 -0.032 0.000 1.763 368 N HA 0.000 4.698 4.740 -0.071 0.000 0.220 368 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 368 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667