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 3q45_1_C 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 0.000 176.238 176.300 -0.104 0.000 1.140 1 M CA 0.000 55.209 55.300 -0.151 0.000 0.988 1 M CB 0.000 32.472 32.600 -0.214 0.000 1.302 2 I N 3.702 124.233 120.570 -0.065 0.000 2.634 2 I HA 0.298 4.469 4.170 0.001 0.000 0.284 2 I C 0.399 176.500 176.117 -0.025 0.000 1.124 2 I CA -0.263 61.013 61.300 -0.041 0.000 1.417 2 I CB 0.633 38.616 38.000 -0.027 0.000 1.396 2 I HN 0.776 nan 8.210 nan 0.000 0.571 3 I N 5.640 126.201 120.570 -0.015 0.000 2.352 3 I HA 0.050 4.220 4.170 0.001 0.000 0.290 3 I C 1.423 177.551 176.117 0.018 0.000 1.036 3 I CA -0.019 61.287 61.300 0.009 0.000 1.336 3 I CB 1.119 39.129 38.000 0.017 0.000 1.407 3 I HN 0.729 nan 8.210 nan 0.000 0.497 4 T N 1.805 116.380 114.554 0.035 0.000 3.042 4 T HA 0.107 4.457 4.350 0.001 0.000 0.245 4 T C 0.390 175.097 174.700 0.012 0.000 1.029 4 T CA -0.009 62.102 62.100 0.020 0.000 1.120 4 T CB 0.279 69.157 68.868 0.017 0.000 0.917 4 T HN 0.699 nan 8.240 nan 0.000 0.467 5 Q N -0.086 119.737 119.800 0.039 0.000 2.472 5 Q HA 0.685 5.025 4.340 0.001 0.000 0.281 5 Q C -1.894 174.165 176.000 0.099 0.000 0.997 5 Q CA -1.251 54.564 55.803 0.020 0.000 0.828 5 Q CB 2.409 31.100 28.738 -0.077 0.000 1.443 5 Q HN 0.212 nan 8.270 nan 0.000 0.390 6 V N 0.123 120.079 119.914 0.070 0.000 2.656 6 V HA 0.641 4.761 4.120 0.001 0.000 0.307 6 V C -1.439 174.658 176.094 0.005 0.000 1.051 6 V CA -0.214 62.134 62.300 0.078 0.000 0.893 6 V CB 2.014 33.903 31.823 0.110 0.000 0.999 6 V HN 0.945 nan 8.190 nan 0.000 0.426 7 E N 4.720 124.914 120.200 -0.010 0.000 2.195 7 E HA 0.691 5.042 4.350 0.001 0.000 0.271 7 E C -1.385 175.079 176.600 -0.227 0.000 0.923 7 E CA -0.622 55.683 56.400 -0.158 0.000 0.790 7 E CB 2.303 31.916 29.700 -0.144 0.000 1.155 7 E HN 0.713 nan 8.360 nan 0.000 0.402 8 L N 2.931 123.932 121.223 -0.370 0.000 2.365 8 L HA 0.509 4.850 4.340 0.001 0.000 0.273 8 L C -1.294 175.459 176.870 -0.195 0.000 1.000 8 L CA -0.691 54.004 54.840 -0.242 0.000 0.819 8 L CB 1.002 42.836 42.059 -0.374 0.000 1.284 8 L HN 0.528 nan 8.230 nan 0.000 0.418 9 Y N 0.876 121.279 120.300 0.172 0.000 2.462 9 Y HA 0.447 4.997 4.550 0.001 0.000 0.346 9 Y C -0.325 175.659 175.900 0.141 0.000 0.976 9 Y CA -1.035 57.163 58.100 0.163 0.000 1.044 9 Y CB 1.883 40.328 38.460 -0.025 0.000 1.230 9 Y HN 0.321 nan 8.280 nan 0.000 0.455 10 K N 1.617 122.084 120.400 0.111 0.000 2.262 10 K HA 0.342 4.662 4.320 0.001 0.000 0.282 10 K C -0.314 176.266 176.600 -0.032 0.000 1.066 10 K CA -0.381 55.872 56.287 -0.056 0.000 0.901 10 K CB 1.222 33.528 32.500 -0.324 0.000 1.089 10 K HN 0.520 nan 8.250 nan 0.000 0.476 11 S N 5.135 120.841 115.700 0.010 0.000 2.328 11 S HA 0.309 4.779 4.470 0.001 0.000 0.204 11 S C -2.552 172.072 174.600 0.039 0.000 1.475 11 S CA -1.535 56.688 58.200 0.038 0.000 1.148 11 S CB 0.355 63.611 63.200 0.094 0.000 1.077 11 S HN 0.336 nan 8.310 nan 0.000 0.479 12 P HA 0.298 nan 4.420 nan 0.000 0.294 12 P C -0.573 176.721 177.300 -0.010 0.000 1.389 12 P CA -0.479 62.596 63.100 -0.043 0.000 0.875 12 P CB 1.379 33.001 31.700 -0.130 0.000 1.018 13 V N 3.990 123.870 119.914 -0.058 0.000 2.513 13 V HA 0.444 4.565 4.120 0.001 0.000 0.299 13 V C -0.040 175.995 176.094 -0.099 0.000 1.035 13 V CA -1.054 61.179 62.300 -0.112 0.000 0.889 13 V CB 1.623 33.272 31.823 -0.290 0.000 0.988 13 V HN 0.402 nan 8.190 nan 0.000 0.440 14 K N 5.524 125.940 120.400 0.027 0.000 2.270 14 K HA 0.481 4.802 4.320 0.001 0.000 0.276 14 K C -0.684 175.814 176.600 -0.170 0.000 1.023 14 K CA -0.522 55.710 56.287 -0.091 0.000 0.955 14 K CB 0.781 33.246 32.500 -0.059 0.000 0.975 14 K HN 0.822 nan 8.250 nan 0.000 0.471 15 L N 4.466 125.572 121.223 -0.196 0.000 2.399 15 L HA 0.190 4.530 4.340 0.001 0.000 0.266 15 L C 1.359 178.211 176.870 -0.030 0.000 1.114 15 L CA -0.505 54.294 54.840 -0.068 0.000 0.804 15 L CB 1.153 43.200 42.059 -0.021 0.000 1.146 15 L HN 0.768 nan 8.230 nan 0.000 0.451 16 K N 0.644 121.065 120.400 0.033 0.000 1.973 16 K HA -0.062 4.258 4.320 0.001 0.000 0.212 16 K C 0.130 176.750 176.600 0.034 0.000 1.047 16 K CA 1.138 57.447 56.287 0.038 0.000 0.937 16 K CB 0.073 32.612 32.500 0.065 0.000 0.721 16 K HN 0.480 nan 8.250 nan 0.000 0.440 17 E N 0.981 121.220 120.200 0.064 0.000 2.202 17 E HA 0.250 4.600 4.350 0.001 0.000 0.272 17 E C -2.460 174.191 176.600 0.084 0.000 0.951 17 E CA -2.563 53.878 56.400 0.068 0.000 0.813 17 E CB 1.038 30.792 29.700 0.091 0.000 1.151 17 E HN 0.060 nan 8.360 nan 0.000 0.398 18 P HA 0.021 nan 4.420 nan 0.000 0.266 18 P C -0.528 176.875 177.300 0.172 0.000 1.195 18 P CA 0.040 63.194 63.100 0.090 0.000 0.768 18 P CB 0.220 31.949 31.700 0.048 0.000 0.838 19 F N 3.653 123.628 119.950 0.042 0.000 2.405 19 F HA 0.382 4.910 4.527 0.001 0.000 0.355 19 F C 0.119 175.964 175.800 0.076 0.000 1.121 19 F CA -0.508 57.530 58.000 0.065 0.000 1.112 19 F CB 1.102 40.159 39.000 0.095 0.000 1.126 19 F HN 0.115 nan 8.300 nan 0.000 0.481 20 K N 8.544 128.666 120.400 -0.464 0.000 2.413 20 K HA 0.567 4.888 4.320 0.001 0.000 0.257 20 K C -0.893 175.446 176.600 -0.435 0.000 0.946 20 K CA -0.661 55.439 56.287 -0.310 0.000 0.823 20 K CB 2.105 34.517 32.500 -0.146 0.000 1.109 20 K HN 0.702 nan 8.250 nan 0.000 0.427 21 I N -1.843 118.565 120.570 -0.270 0.000 3.206 21 I HA 0.372 4.542 4.170 0.001 0.000 0.313 21 I C 1.316 177.377 176.117 -0.094 0.000 1.103 21 I CA -0.863 60.317 61.300 -0.201 0.000 0.985 21 I CB 2.023 39.931 38.000 -0.153 0.000 1.240 21 I HN 0.543 nan 8.210 nan 0.000 0.464 22 S N 1.480 117.121 115.700 -0.098 0.000 2.440 22 S HA -0.075 4.396 4.470 0.001 0.000 0.238 22 S C 1.480 176.065 174.600 -0.026 0.000 1.010 22 S CA 0.977 59.131 58.200 -0.077 0.000 0.972 22 S CB -0.632 62.488 63.200 -0.133 0.000 0.774 22 S HN 0.708 nan 8.310 nan 0.000 0.501 23 L N 0.751 121.983 121.223 0.016 0.000 2.418 23 L HA 0.370 4.710 4.340 0.001 0.000 0.218 23 L C 1.382 178.297 176.870 0.075 0.000 1.125 23 L CA 0.433 55.315 54.840 0.070 0.000 0.835 23 L CB -0.197 41.956 42.059 0.157 0.000 0.953 23 L HN 0.658 nan 8.230 nan 0.000 0.454 24 G N -0.556 108.282 108.800 0.063 0.000 2.324 24 G HA2 0.260 4.221 3.960 0.001 0.000 0.293 24 G HA3 0.260 4.221 3.960 0.001 0.000 0.293 24 G C -1.717 173.208 174.900 0.040 0.000 1.297 24 G CA -0.802 44.324 45.100 0.043 0.000 0.853 24 G HN -0.139 nan 8.290 nan 0.000 0.535 25 I N 0.175 120.764 120.570 0.032 0.000 2.474 25 I HA 0.554 4.725 4.170 0.001 0.000 0.294 25 I C -0.639 175.522 176.117 0.073 0.000 1.005 25 I CA -0.792 60.534 61.300 0.043 0.000 1.113 25 I CB 1.947 39.960 38.000 0.022 0.000 1.289 25 I HN 0.287 nan 8.210 nan 0.000 0.436 26 L N 4.729 126.039 121.223 0.145 0.000 2.346 26 L HA 0.453 4.794 4.340 0.001 0.000 0.276 26 L C 0.982 177.919 176.870 0.111 0.000 1.006 26 L CA -0.239 54.691 54.840 0.151 0.000 0.817 26 L CB 1.978 44.196 42.059 0.265 0.000 1.272 26 L HN 0.702 nan 8.230 nan 0.000 0.421 27 T N -3.242 111.336 114.554 0.041 0.000 3.015 27 T HA 0.239 4.590 4.350 0.001 0.000 0.250 27 T C 0.615 175.121 174.700 -0.324 0.000 1.057 27 T CA 0.314 62.343 62.100 -0.119 0.000 1.066 27 T CB 0.002 68.781 68.868 -0.150 0.000 0.959 27 T HN 0.400 nan 8.240 nan 0.000 0.488 28 H N 0.326 119.399 119.070 0.005 0.000 2.821 28 H HA 0.681 5.238 4.556 0.001 0.000 0.373 28 H C -1.047 174.256 175.328 -0.042 0.000 1.165 28 H CA -0.951 55.068 56.048 -0.048 0.000 1.154 28 H CB 2.099 31.828 29.762 -0.055 0.000 1.765 28 H HN 0.295 nan 8.280 nan 0.000 0.549 29 A N 2.631 125.450 122.820 -0.002 0.000 2.316 29 A HA 0.179 4.499 4.320 0.001 0.000 0.311 29 A C -0.060 177.537 177.584 0.021 0.000 1.339 29 A CA -0.716 51.327 52.037 0.010 0.000 0.960 29 A CB -0.352 18.593 19.000 -0.092 0.000 1.152 29 A HN 0.558 nan 8.150 nan 0.000 0.547 30 N N 3.451 122.184 118.700 0.054 0.000 2.767 30 N HA 0.138 4.879 4.740 0.001 0.000 0.238 30 N C -0.783 174.753 175.510 0.043 0.000 1.083 30 N CA -0.105 52.956 53.050 0.019 0.000 0.964 30 N CB 0.679 39.157 38.487 -0.014 0.000 1.252 30 N HN 0.586 nan 8.380 nan 0.000 0.512 31 N N 0.060 118.799 118.700 0.065 0.000 2.476 31 N HA 0.423 5.164 4.740 0.001 0.000 0.276 31 N C -0.299 175.263 175.510 0.087 0.000 1.204 31 N CA -0.422 52.685 53.050 0.095 0.000 0.974 31 N CB 1.527 40.106 38.487 0.153 0.000 1.204 31 N HN -0.034 nan 8.380 nan 0.000 0.543 32 V N 1.270 121.244 119.914 0.100 0.000 2.487 32 V HA 0.474 4.594 4.120 0.001 0.000 0.298 32 V C -0.051 176.118 176.094 0.125 0.000 1.028 32 V CA -0.668 61.711 62.300 0.131 0.000 0.860 32 V CB 1.442 33.351 31.823 0.142 0.000 0.991 32 V HN 0.457 nan 8.190 nan 0.000 0.427 33 I N 4.527 125.189 120.570 0.153 0.000 2.437 33 I HA 0.591 4.762 4.170 0.001 0.000 0.298 33 I C -0.706 175.507 176.117 0.160 0.000 0.984 33 I CA -0.858 60.525 61.300 0.138 0.000 1.214 33 I CB 2.067 40.050 38.000 -0.028 0.000 1.365 33 I HN 0.246 nan 8.210 nan 0.000 0.469 34 V N 6.299 126.247 119.914 0.057 0.000 2.588 34 V HA 0.486 4.606 4.120 0.001 0.000 0.304 34 V C -0.274 175.757 176.094 -0.105 0.000 1.042 34 V CA -0.714 61.501 62.300 -0.142 0.000 0.877 34 V CB 2.049 33.550 31.823 -0.537 0.000 0.996 34 V HN 0.652 nan 8.190 nan 0.000 0.425 35 R N 4.788 125.223 120.500 -0.108 0.000 2.409 35 R HA 0.613 4.953 4.340 0.001 0.000 0.313 35 R C -1.194 174.979 176.300 -0.212 0.000 0.953 35 R CA -0.539 55.408 56.100 -0.255 0.000 0.849 35 R CB 2.132 32.316 30.300 -0.194 0.000 1.171 35 R HN 0.606 nan 8.270 nan 0.000 0.458 36 I N 3.260 123.676 120.570 -0.258 0.000 2.353 36 I HA 0.254 4.424 4.170 0.001 0.000 0.293 36 I C -0.144 175.853 176.117 -0.200 0.000 0.992 36 I CA -0.696 60.528 61.300 -0.128 0.000 1.268 36 I CB 1.126 39.080 38.000 -0.077 0.000 1.387 36 I HN 0.414 nan 8.210 nan 0.000 0.478 37 H N 2.637 121.679 119.070 -0.048 0.000 2.457 37 H HA 0.437 4.994 4.556 0.001 0.000 0.335 37 H C 0.076 175.399 175.328 -0.009 0.000 1.115 37 H CA -0.407 55.627 56.048 -0.025 0.000 1.219 37 H CB 1.639 31.389 29.762 -0.020 0.000 1.471 37 H HN 0.602 nan 8.280 nan 0.000 0.491 38 T N -1.044 113.581 114.554 0.118 0.000 2.948 38 T HA 0.549 4.900 4.350 0.001 0.000 0.285 38 T C 1.411 176.155 174.700 0.073 0.000 1.019 38 T CA -0.414 61.723 62.100 0.062 0.000 1.013 38 T CB 1.635 70.507 68.868 0.007 0.000 1.117 38 T HN 0.594 nan 8.240 nan 0.000 0.533 39 A N 1.212 124.052 122.820 0.033 0.000 1.933 39 A HA -0.027 4.294 4.320 0.001 0.000 0.218 39 A C 2.413 180.026 177.584 0.049 0.000 1.175 39 A CA 1.913 53.969 52.037 0.031 0.000 0.628 39 A CB -1.461 17.544 19.000 0.009 0.000 0.814 39 A HN 1.202 nan 8.150 nan 0.000 0.444 40 S N -1.506 114.223 115.700 0.048 0.000 2.595 40 S HA 0.295 4.765 4.470 0.001 0.000 0.235 40 S C 1.442 176.156 174.600 0.190 0.000 0.974 40 S CA 1.082 59.337 58.200 0.091 0.000 0.942 40 S CB -0.663 62.556 63.200 0.031 0.000 0.766 40 S HN 1.970 nan 8.310 nan 0.000 0.536 41 G N 0.800 109.701 108.800 0.170 0.000 2.143 41 G HA2 -0.236 3.725 3.960 0.001 0.000 0.249 41 G HA3 -0.236 3.725 3.960 0.001 0.000 0.249 41 G C -0.045 174.961 174.900 0.176 0.000 0.981 41 G CA 0.152 45.353 45.100 0.168 0.000 0.665 41 G HN 0.716 nan 8.290 nan 0.000 0.528 42 H N -0.659 118.420 119.070 0.015 0.000 2.629 42 H HA 0.531 5.087 4.556 0.001 0.000 0.357 42 H C 0.309 175.584 175.328 -0.089 0.000 1.121 42 H CA 0.224 56.260 56.048 -0.020 0.000 1.406 42 H CB 1.174 30.924 29.762 -0.019 0.000 1.456 42 H HN 0.186 nan 8.280 nan 0.000 0.579 43 I N 1.376 121.913 120.570 -0.054 0.000 2.466 43 I HA 0.251 4.421 4.170 0.001 0.000 0.289 43 I C 0.385 176.386 176.117 -0.194 0.000 1.026 43 I CA -0.560 60.582 61.300 -0.264 0.000 1.078 43 I CB 2.109 39.879 38.000 -0.384 0.000 1.249 43 I HN 0.567 nan 8.210 nan 0.000 0.429 44 G N 5.049 113.704 108.800 -0.241 0.000 2.379 44 G HA2 0.602 4.562 3.960 0.001 0.000 0.327 44 G HA3 0.602 4.562 3.960 0.001 0.000 0.327 44 G C -1.568 173.189 174.900 -0.237 0.000 1.145 44 G CA -0.234 44.784 45.100 -0.137 0.000 0.905 44 G HN 0.394 nan 8.290 nan 0.000 0.466 45 Y N 0.208 120.489 120.300 -0.031 0.000 2.387 45 Y HA 0.631 5.182 4.550 0.001 0.000 0.336 45 Y C 0.819 176.722 175.900 0.004 0.000 1.067 45 Y CA -0.196 57.910 58.100 0.009 0.000 1.114 45 Y CB 2.719 41.206 38.460 0.046 0.000 1.208 45 Y HN 0.741 nan 8.280 nan 0.000 0.458 46 G N 1.752 110.642 108.800 0.149 0.000 2.620 46 G HA2 0.579 4.539 3.960 0.001 0.000 0.301 46 G HA3 0.579 4.539 3.960 0.001 0.000 0.301 46 G C -1.971 173.005 174.900 0.127 0.000 1.347 46 G CA -0.691 44.459 45.100 0.085 0.000 0.971 46 G HN 0.532 nan 8.290 nan 0.000 0.488 47 E N -0.942 119.326 120.200 0.114 0.000 2.393 47 E HA 0.671 5.021 4.350 0.001 0.000 0.273 47 E C -0.815 175.827 176.600 0.071 0.000 0.918 47 E CA -0.894 55.587 56.400 0.135 0.000 0.773 47 E CB 2.471 32.296 29.700 0.207 0.000 1.275 47 E HN 0.915 nan 8.360 nan 0.000 0.451 48 C N 0.535 119.876 119.300 0.068 0.000 3.170 48 C HA 0.796 5.256 4.460 0.001 0.000 0.319 48 C C -0.849 174.162 174.990 0.034 0.000 1.260 48 C CA -0.734 58.297 59.018 0.022 0.000 1.374 48 C CB 1.158 28.888 27.740 -0.017 0.000 1.739 48 C HN 0.505 nan 8.230 nan 0.000 0.479 49 S N 2.770 118.475 115.700 0.009 0.000 2.259 49 S HA 0.595 5.065 4.470 0.001 0.000 0.181 49 S C -2.805 171.789 174.600 -0.010 0.000 1.589 49 S CA -0.592 57.654 58.200 0.077 0.000 1.234 49 S CB 0.070 63.398 63.200 0.214 0.000 1.119 49 S HN 0.744 nan 8.310 nan 0.000 0.458 50 P HA 0.124 nan 4.420 nan 0.000 0.264 50 P C -1.101 176.262 177.300 0.105 0.000 1.193 50 P CA 0.187 63.219 63.100 -0.113 0.000 0.763 50 P CB -0.006 31.653 31.700 -0.068 0.000 0.810 51 F N 3.933 123.953 119.950 0.117 0.000 2.430 51 F HA 0.326 4.854 4.527 0.001 0.000 0.362 51 F C 1.310 177.145 175.800 0.060 0.000 1.103 51 F CA -0.570 57.474 58.000 0.073 0.000 1.045 51 F CB 0.898 39.854 39.000 -0.073 0.000 1.276 51 F HN 0.250 nan 8.300 nan 0.000 0.444 52 M N 1.567 121.104 119.600 -0.105 0.000 2.082 52 M HA -0.179 4.301 4.480 0.001 0.000 0.258 52 M C 2.007 178.341 176.300 0.057 0.000 1.069 52 M CA 2.422 57.709 55.300 -0.020 0.000 1.102 52 M CB -0.352 32.202 32.600 -0.077 0.000 1.336 52 M HN 0.680 nan 8.290 nan 0.000 0.404 53 T N -2.211 112.390 114.554 0.079 0.000 3.160 53 T HA 0.158 4.508 4.350 0.001 0.000 0.257 53 T C 1.308 176.136 174.700 0.212 0.000 1.147 53 T CA 0.434 62.625 62.100 0.153 0.000 1.064 53 T CB -0.261 68.704 68.868 0.161 0.000 0.949 53 T HN 0.394 nan 8.240 nan 0.000 0.526 54 I N -1.125 119.591 120.570 0.245 0.000 4.046 54 I HA 0.201 4.371 4.170 0.001 0.000 0.285 54 I C 2.048 178.147 176.117 -0.030 0.000 1.183 54 I CA -0.110 61.244 61.300 0.091 0.000 1.337 54 I CB 0.130 38.163 38.000 0.055 0.000 1.478 54 I HN 0.155 nan 8.210 nan 0.000 0.452 55 H N 1.211 120.303 119.070 0.037 0.000 2.448 55 H HA 0.125 4.681 4.556 0.001 0.000 0.292 55 H C 1.507 176.835 175.328 0.001 0.000 1.035 55 H CA 1.110 57.138 56.048 -0.033 0.000 1.349 55 H CB 0.123 29.814 29.762 -0.118 0.000 1.425 55 H HN 0.451 nan 8.280 nan 0.000 0.539 56 G N 0.583 109.466 108.800 0.139 0.000 2.176 56 G HA2 -0.286 3.674 3.960 0.001 0.000 0.252 56 G HA3 -0.286 3.674 3.960 0.001 0.000 0.252 56 G C -0.286 174.657 174.900 0.071 0.000 1.024 56 G CA 0.482 45.635 45.100 0.088 0.000 0.755 56 G HN 0.496 nan 8.290 nan 0.000 0.507 57 E N -0.616 119.628 120.200 0.075 0.000 2.336 57 E HA 0.728 5.078 4.350 0.001 0.000 0.267 57 E C 0.022 176.626 176.600 0.007 0.000 0.906 57 E CA -0.332 56.082 56.400 0.023 0.000 0.781 57 E CB 2.036 31.721 29.700 -0.024 0.000 1.261 57 E HN 0.509 nan 8.360 nan 0.000 0.436 58 S N 0.293 115.989 115.700 -0.006 0.000 2.704 58 S HA 0.328 4.799 4.470 0.001 0.000 0.296 58 S C 0.736 175.331 174.600 -0.009 0.000 1.138 58 S CA -0.807 57.384 58.200 -0.015 0.000 0.875 58 S CB 1.299 64.487 63.200 -0.019 0.000 1.151 58 S HN 0.743 nan 8.310 nan 0.000 0.500 59 M N 0.709 120.302 119.600 -0.012 0.000 2.108 59 M HA -0.140 4.341 4.480 0.001 0.000 0.261 59 M C 0.827 177.139 176.300 0.021 0.000 1.066 59 M CA 2.045 57.346 55.300 0.002 0.000 1.107 59 M CB -0.581 32.002 32.600 -0.027 0.000 1.356 59 M HN 0.755 nan 8.290 nan 0.000 0.406 60 D N -0.115 120.280 120.400 -0.007 0.000 2.097 60 D HA -0.146 4.495 4.640 0.001 0.000 0.195 60 D C 2.047 178.377 176.300 0.050 0.000 0.989 60 D CA 2.261 56.265 54.000 0.006 0.000 0.827 60 D CB -0.582 40.205 40.800 -0.021 0.000 0.966 60 D HN 0.547 nan 8.370 nan 0.000 0.456 61 T N -0.903 113.666 114.554 0.025 0.000 2.857 61 T HA 0.044 4.394 4.350 0.001 0.000 0.266 61 T C 2.123 176.824 174.700 0.002 0.000 1.048 61 T CA 1.354 63.462 62.100 0.013 0.000 1.139 61 T CB -0.286 68.589 68.868 0.011 0.000 0.874 61 T HN 0.073 nan 8.240 nan 0.000 0.455 62 A N 1.000 123.835 122.820 0.025 0.000 1.902 62 A HA 0.079 4.400 4.320 0.001 0.000 0.217 62 A C 2.046 179.659 177.584 0.048 0.000 1.181 62 A CA 1.406 53.458 52.037 0.027 0.000 0.623 62 A CB -1.275 17.746 19.000 0.035 0.000 0.818 62 A HN 0.499 nan 8.150 nan 0.000 0.443 63 F N 0.880 120.793 119.950 -0.062 0.000 2.202 63 F HA -0.176 4.351 4.527 0.001 0.000 0.301 63 F C 1.988 177.712 175.800 -0.126 0.000 1.082 63 F CA 1.575 59.533 58.000 -0.070 0.000 1.313 63 F CB 0.001 38.962 39.000 -0.065 0.000 1.024 63 F HN 0.191 nan 8.300 nan 0.000 0.495 64 I N -1.341 119.178 120.570 -0.085 0.000 2.206 64 I HA -0.184 3.986 4.170 0.001 0.000 0.239 64 I C 2.297 178.011 176.117 -0.670 0.000 1.078 64 I CA 0.962 62.072 61.300 -0.318 0.000 1.367 64 I CB -1.291 36.575 38.000 -0.223 0.000 1.078 64 I HN -0.118 nan 8.210 nan 0.000 0.413 65 V N 1.992 121.591 119.914 -0.526 0.000 2.392 65 V HA -0.228 3.892 4.120 0.001 0.000 0.249 65 V C 2.748 178.632 176.094 -0.350 0.000 1.059 65 V CA 2.180 64.170 62.300 -0.517 0.000 1.051 65 V CB -1.616 30.126 31.823 -0.136 0.000 0.658 65 V HN 0.592 nan 8.190 nan 0.000 0.455 66 G N -0.962 107.712 108.800 -0.209 0.000 2.450 66 G HA2 -0.279 3.681 3.960 0.001 0.000 0.220 66 G HA3 -0.279 3.681 3.960 0.001 0.000 0.220 66 G C 1.485 176.319 174.900 -0.110 0.000 1.130 66 G CA 0.862 45.940 45.100 -0.036 0.000 0.760 66 G HN 0.589 nan 8.290 nan 0.000 0.557 67 Q N -0.815 118.827 119.800 -0.263 0.000 2.123 67 Q HA -0.067 4.273 4.340 0.001 0.000 0.199 67 Q C 2.307 178.275 176.000 -0.054 0.000 0.966 67 Q CA 0.965 56.656 55.803 -0.187 0.000 0.845 67 Q CB -0.228 28.361 28.738 -0.248 0.000 0.907 67 Q HN 0.556 nan 8.270 nan 0.000 0.439 68 Y N 0.955 121.186 120.300 -0.114 0.000 2.151 68 Y HA -0.229 4.322 4.550 0.001 0.000 0.284 68 Y C 2.036 177.837 175.900 -0.165 0.000 1.166 68 Y CA 0.739 58.771 58.100 -0.113 0.000 1.163 68 Y CB -0.771 37.631 38.460 -0.096 0.000 0.974 68 Y HN 0.100 nan 8.280 nan 0.000 0.511 69 L N -1.023 120.130 121.223 -0.116 0.000 2.044 69 L HA -0.136 4.204 4.340 0.001 0.000 0.205 69 L C 2.727 179.380 176.870 -0.362 0.000 1.075 69 L CA 0.979 55.598 54.840 -0.368 0.000 0.747 69 L CB -1.022 40.552 42.059 -0.808 0.000 0.903 69 L HN 0.168 nan 8.230 nan 0.000 0.435 70 A N 0.538 123.200 122.820 -0.263 0.000 1.884 70 A HA -0.336 3.984 4.320 0.001 0.000 0.219 70 A C 2.296 179.872 177.584 -0.013 0.000 1.197 70 A CA 2.463 54.506 52.037 0.009 0.000 0.637 70 A CB -0.612 18.463 19.000 0.126 0.000 0.827 70 A HN 0.267 nan 8.150 nan 0.000 0.450 71 K N -0.845 119.543 120.400 -0.021 0.000 2.059 71 K HA -0.157 4.163 4.320 0.001 0.000 0.212 71 K C 1.913 178.498 176.600 -0.025 0.000 1.050 71 K CA 1.895 58.175 56.287 -0.013 0.000 0.927 71 K CB -0.743 31.759 32.500 0.004 0.000 0.714 71 K HN 0.430 nan 8.250 nan 0.000 0.447 72 G N -0.222 108.551 108.800 -0.046 0.000 2.443 72 G HA2 -0.149 3.811 3.960 0.001 0.000 0.219 72 G HA3 -0.149 3.811 3.960 0.001 0.000 0.219 72 G C 1.348 176.222 174.900 -0.043 0.000 1.131 72 G CA 0.570 45.641 45.100 -0.049 0.000 0.775 72 G HN 0.240 nan 8.290 nan 0.000 0.547 73 L N 0.681 121.879 121.223 -0.042 0.000 2.307 73 L HA 0.193 4.534 4.340 0.001 0.000 0.211 73 L C 0.632 177.503 176.870 0.002 0.000 1.099 73 L CA -0.303 54.527 54.840 -0.016 0.000 0.816 73 L CB -0.139 41.929 42.059 0.014 0.000 0.952 73 L HN 0.050 nan 8.230 nan 0.000 0.455 74 I N 1.459 122.033 120.570 0.005 0.000 2.828 74 I HA -0.045 4.126 4.170 0.001 0.000 0.292 74 I C 1.438 177.552 176.117 -0.005 0.000 1.206 74 I CA 1.359 62.662 61.300 0.006 0.000 1.420 74 I CB -0.434 37.568 38.000 0.002 0.000 1.368 74 I HN 0.426 nan 8.210 nan 0.000 0.556 75 G N 4.449 113.246 108.800 -0.006 0.000 2.194 75 G HA2 -0.225 3.735 3.960 0.001 0.000 0.236 75 G HA3 -0.225 3.735 3.960 0.001 0.000 0.236 75 G C 0.367 175.256 174.900 -0.018 0.000 0.987 75 G CA 0.221 45.313 45.100 -0.012 0.000 0.635 75 G HN 0.833 nan 8.290 nan 0.000 0.520 76 T N -1.401 113.142 114.554 -0.018 0.000 2.881 76 T HA 0.669 5.020 4.350 0.001 0.000 0.278 76 T C 0.462 175.141 174.700 -0.035 0.000 0.982 76 T CA 0.488 62.572 62.100 -0.025 0.000 0.989 76 T CB 1.895 70.749 68.868 -0.024 0.000 1.058 76 T HN 0.974 nan 8.240 nan 0.000 0.529 77 S N -0.110 115.561 115.700 -0.047 0.000 2.448 77 S HA 0.169 4.640 4.470 0.001 0.000 0.279 77 S C 1.551 176.103 174.600 -0.080 0.000 1.195 77 S CA -0.755 57.403 58.200 -0.070 0.000 1.051 77 S CB -0.842 62.312 63.200 -0.077 0.000 0.948 77 S HN 0.953 nan 8.310 nan 0.000 0.493 78 C N 5.331 124.575 119.300 -0.094 0.000 2.485 78 C HA 0.202 4.662 4.460 0.001 0.000 0.283 78 C C 1.764 176.673 174.990 -0.136 0.000 1.478 78 C CA -0.188 58.772 59.018 -0.097 0.000 1.741 78 C CB -1.950 25.734 27.740 -0.094 0.000 1.675 78 C HN 0.856 nan 8.230 nan 0.000 0.573 79 L N 0.332 121.465 121.223 -0.149 0.000 2.354 79 L HA 0.126 4.467 4.340 0.001 0.000 0.212 79 L C 0.732 177.540 176.870 -0.104 0.000 1.091 79 L CA 0.649 55.399 54.840 -0.151 0.000 0.828 79 L CB -0.433 41.513 42.059 -0.189 0.000 0.973 79 L HN 0.196 nan 8.230 nan 0.000 0.461 80 D N 1.331 121.679 120.400 -0.087 0.000 2.767 80 D HA 0.080 4.721 4.640 0.001 0.000 0.231 80 D C 1.576 177.834 176.300 -0.070 0.000 1.105 80 D CA 0.240 54.202 54.000 -0.062 0.000 1.024 80 D CB 0.232 41.003 40.800 -0.047 0.000 1.123 80 D HN 0.257 nan 8.370 nan 0.000 0.470 81 I N -0.199 120.307 120.570 -0.106 0.000 2.151 81 I HA -0.297 3.873 4.170 0.001 0.000 0.243 81 I C 2.254 178.334 176.117 -0.062 0.000 1.080 81 I CA 0.892 62.108 61.300 -0.139 0.000 1.339 81 I CB -0.134 37.672 38.000 -0.323 0.000 1.039 81 I HN 0.110 nan 8.210 nan 0.000 0.409 82 V N 0.326 120.219 119.914 -0.034 0.000 2.295 82 V HA -0.304 3.816 4.120 0.001 0.000 0.246 82 V C 2.703 178.796 176.094 -0.002 0.000 1.049 82 V CA 2.267 64.567 62.300 -0.000 0.000 1.024 82 V CB -0.616 31.213 31.823 0.009 0.000 0.648 82 V HN 0.518 nan 8.190 nan 0.000 0.447 83 S N 0.643 116.336 115.700 -0.012 0.000 2.370 83 S HA -0.264 4.206 4.470 0.001 0.000 0.226 83 S C 1.885 176.477 174.600 -0.013 0.000 1.033 83 S CA 2.157 60.350 58.200 -0.011 0.000 1.011 83 S CB -0.510 62.679 63.200 -0.017 0.000 0.852 83 S HN 0.656 nan 8.310 nan 0.000 0.457 84 N N 1.159 119.847 118.700 -0.020 0.000 2.188 84 N HA 0.044 4.785 4.740 0.001 0.000 0.184 84 N C 1.931 177.433 175.510 -0.013 0.000 1.018 84 N CA 1.353 54.391 53.050 -0.020 0.000 0.858 84 N CB -0.777 37.698 38.487 -0.020 0.000 0.989 84 N HN 0.434 nan 8.380 nan 0.000 0.426 85 S N 0.829 116.530 115.700 0.002 0.000 2.383 85 S HA -0.012 4.458 4.470 0.001 0.000 0.227 85 S C 1.953 176.560 174.600 0.011 0.000 1.026 85 S CA 0.506 58.716 58.200 0.017 0.000 0.981 85 S CB -0.111 63.113 63.200 0.040 0.000 0.818 85 S HN 0.146 nan 8.310 nan 0.000 0.472 86 L N 0.947 122.176 121.223 0.011 0.000 2.109 86 L HA 0.016 4.356 4.340 0.001 0.000 0.207 86 L C 2.137 179.007 176.870 0.001 0.000 1.086 86 L CA 0.830 55.678 54.840 0.014 0.000 0.760 86 L CB -0.569 41.499 42.059 0.016 0.000 0.910 86 L HN 0.252 nan 8.230 nan 0.000 0.437 87 L N -0.735 120.481 121.223 -0.012 0.000 2.012 87 L HA -0.259 4.081 4.340 0.001 0.000 0.210 87 L C 2.384 179.232 176.870 -0.037 0.000 1.073 87 L CA 1.974 56.800 54.840 -0.024 0.000 0.748 87 L CB -0.554 41.486 42.059 -0.032 0.000 0.891 87 L HN 0.260 nan 8.230 nan 0.000 0.431 88 M N -1.026 118.544 119.600 -0.050 0.000 2.080 88 M HA -0.223 4.257 4.480 0.001 0.000 0.260 88 M C 1.860 178.139 176.300 -0.035 0.000 1.068 88 M CA 1.929 57.186 55.300 -0.072 0.000 1.109 88 M CB -0.802 31.740 32.600 -0.097 0.000 1.342 88 M HN 0.228 nan 8.290 nan 0.000 0.405 89 D N 0.711 121.104 120.400 -0.011 0.000 2.149 89 D HA -0.097 4.543 4.640 0.001 0.000 0.198 89 D C 1.940 178.257 176.300 0.029 0.000 0.990 89 D CA 1.603 55.612 54.000 0.015 0.000 0.839 89 D CB -0.171 40.649 40.800 0.033 0.000 0.948 89 D HN 0.368 nan 8.370 nan 0.000 0.460 90 A N 0.154 122.981 122.820 0.012 0.000 2.066 90 A HA -0.047 4.274 4.320 0.001 0.000 0.218 90 A C 2.284 179.865 177.584 -0.005 0.000 1.157 90 A CA 0.501 52.543 52.037 0.008 0.000 0.670 90 A CB -0.419 18.579 19.000 -0.003 0.000 0.804 90 A HN 0.192 nan 8.150 nan 0.000 0.453 91 I N -1.492 119.068 120.570 -0.016 0.000 2.333 91 I HA 0.148 4.318 4.170 0.001 0.000 0.246 91 I C 0.790 176.901 176.117 -0.010 0.000 1.106 91 I CA 0.997 62.279 61.300 -0.030 0.000 1.411 91 I CB 0.196 38.172 38.000 -0.041 0.000 1.082 91 I HN 0.299 nan 8.210 nan 0.000 0.420 92 I N -1.489 119.095 120.570 0.023 0.000 2.775 92 I HA 0.196 4.367 4.170 0.001 0.000 0.295 92 I C -1.198 174.979 176.117 0.100 0.000 1.287 92 I CA -0.813 60.526 61.300 0.064 0.000 1.029 92 I CB 2.245 40.296 38.000 0.084 0.000 1.282 92 I HN -0.128 nan 8.210 nan 0.000 0.426 93 Y N 6.755 127.057 120.300 0.004 0.000 2.314 93 Y HA 0.544 5.094 4.550 0.001 0.000 0.334 93 Y C 0.999 176.910 175.900 0.019 0.000 1.266 93 Y CA 1.576 59.680 58.100 0.007 0.000 1.391 93 Y CB 0.925 39.385 38.460 0.000 0.000 1.306 93 Y HN 0.905 nan 8.280 nan 0.000 0.558 94 G N 3.557 111.919 108.800 -0.730 0.000 2.596 94 G HA2 -0.396 3.564 3.960 0.001 0.000 0.295 94 G HA3 -0.396 3.564 3.960 0.001 0.000 0.295 94 G C 0.209 175.002 174.900 -0.178 0.000 1.240 94 G CA 0.308 45.117 45.100 -0.485 0.000 0.985 94 G HN 1.263 nan 8.290 nan 0.000 0.555 95 N N -0.649 118.000 118.700 -0.085 0.000 2.727 95 N HA -0.219 4.522 4.740 0.001 0.000 0.249 95 N C 1.492 176.975 175.510 -0.044 0.000 1.048 95 N CA 1.181 54.207 53.050 -0.040 0.000 0.714 95 N CB -1.008 37.470 38.487 -0.015 0.000 0.959 95 N HN 0.700 nan 8.380 nan 0.000 0.544 96 S N -0.305 115.369 115.700 -0.043 0.000 2.382 96 S HA -0.169 4.301 4.470 0.001 0.000 0.228 96 S C 2.145 176.731 174.600 -0.023 0.000 1.027 96 S CA 1.114 59.305 58.200 -0.016 0.000 0.991 96 S CB -0.121 63.087 63.200 0.014 0.000 0.823 96 S HN 0.739 nan 8.310 nan 0.000 0.469 97 C N 1.383 120.621 119.300 -0.103 0.000 2.388 97 C HA -0.126 4.334 4.460 0.001 0.000 0.277 97 C C 2.461 177.395 174.990 -0.093 0.000 1.210 97 C CA 1.145 60.017 59.018 -0.244 0.000 1.743 97 C CB -1.226 26.138 27.740 -0.627 0.000 2.047 97 C HN 0.573 nan 8.230 nan 0.000 0.458 98 I N 1.085 121.627 120.570 -0.045 0.000 2.226 98 I HA -0.127 4.044 4.170 0.001 0.000 0.245 98 I C 2.419 178.636 176.117 0.165 0.000 1.100 98 I CA 1.775 63.111 61.300 0.061 0.000 1.374 98 I CB -0.699 37.339 38.000 0.063 0.000 1.057 98 I HN 0.325 nan 8.210 nan 0.000 0.413 99 K N 0.250 120.705 120.400 0.093 0.000 2.113 99 K HA -0.212 4.108 4.320 0.001 0.000 0.208 99 K C 2.310 179.010 176.600 0.166 0.000 1.047 99 K CA 1.854 58.210 56.287 0.114 0.000 0.928 99 K CB -0.401 32.119 32.500 0.033 0.000 0.716 99 K HN 0.587 nan 8.250 nan 0.000 0.446 100 S N 0.769 116.533 115.700 0.106 0.000 2.383 100 S HA -0.166 4.304 4.470 0.001 0.000 0.229 100 S C 2.221 176.890 174.600 0.115 0.000 1.030 100 S CA 1.116 59.376 58.200 0.100 0.000 1.002 100 S CB -0.290 62.947 63.200 0.061 0.000 0.829 100 S HN 0.306 nan 8.310 nan 0.000 0.467 101 A N 1.023 123.907 122.820 0.106 0.000 1.877 101 A HA 0.105 4.426 4.320 0.001 0.000 0.216 101 A C 1.944 179.538 177.584 0.016 0.000 1.186 101 A CA 1.438 53.504 52.037 0.048 0.000 0.620 101 A CB -1.212 17.791 19.000 0.004 0.000 0.822 101 A HN 0.570 nan 8.150 nan 0.000 0.443 102 F N 0.068 120.037 119.950 0.033 0.000 2.095 102 F HA -0.224 4.303 4.527 0.001 0.000 0.298 102 F C 2.317 178.145 175.800 0.046 0.000 1.104 102 F CA 1.849 59.865 58.000 0.026 0.000 1.232 102 F CB -0.559 38.445 39.000 0.007 0.000 0.987 102 F HN 0.333 nan 8.300 nan 0.000 0.475 103 N N 0.772 119.617 118.700 0.242 0.000 2.058 103 N HA -0.186 4.555 4.740 0.001 0.000 0.191 103 N C 1.793 177.453 175.510 0.251 0.000 1.037 103 N CA 1.531 54.712 53.050 0.218 0.000 0.848 103 N CB -0.323 38.294 38.487 0.216 0.000 1.021 103 N HN 0.194 nan 8.380 nan 0.000 0.422 104 I N 0.310 120.995 120.570 0.191 0.000 2.118 104 I HA -0.330 3.841 4.170 0.001 0.000 0.241 104 I C 2.295 178.497 176.117 0.141 0.000 1.070 104 I CA 1.408 62.807 61.300 0.164 0.000 1.327 104 I CB -0.507 37.546 38.000 0.088 0.000 1.034 104 I HN 0.255 nan 8.210 nan 0.000 0.405 105 A N 0.707 123.572 122.820 0.075 0.000 1.933 105 A HA -0.157 4.163 4.320 0.001 0.000 0.218 105 A C 2.303 179.898 177.584 0.020 0.000 1.175 105 A CA 1.363 53.414 52.037 0.024 0.000 0.628 105 A CB -0.811 18.150 19.000 -0.064 0.000 0.814 105 A HN 0.399 nan 8.150 nan 0.000 0.444 106 L N -2.315 118.930 121.223 0.037 0.000 2.012 106 L HA -0.230 4.110 4.340 0.001 0.000 0.210 106 L C 2.576 179.401 176.870 -0.075 0.000 1.073 106 L CA 1.619 56.441 54.840 -0.030 0.000 0.748 106 L CB -0.688 41.342 42.059 -0.048 0.000 0.891 106 L HN 0.445 nan 8.230 nan 0.000 0.431 107 Y N 0.103 120.397 120.300 -0.011 0.000 2.224 107 Y HA -0.298 4.253 4.550 0.001 0.000 0.289 107 Y C 2.482 178.297 175.900 -0.142 0.000 1.146 107 Y CA 1.739 59.818 58.100 -0.034 0.000 1.182 107 Y CB -0.365 38.121 38.460 0.044 0.000 0.983 107 Y HN 0.255 nan 8.280 nan 0.000 0.524 108 D N -0.009 120.425 120.400 0.056 0.000 2.106 108 D HA -0.185 4.456 4.640 0.001 0.000 0.191 108 D C 2.043 178.299 176.300 -0.073 0.000 0.997 108 D CA 1.297 55.285 54.000 -0.020 0.000 0.834 108 D CB -0.209 40.605 40.800 0.023 0.000 0.956 108 D HN 0.112 nan 8.370 nan 0.000 0.448 109 L N 0.687 121.869 121.223 -0.069 0.000 2.046 109 L HA -0.035 4.305 4.340 0.001 0.000 0.208 109 L C 2.560 179.339 176.870 -0.152 0.000 1.077 109 L CA 1.668 56.464 54.840 -0.073 0.000 0.747 109 L CB -1.576 40.436 42.059 -0.078 0.000 0.896 109 L HN 0.081 nan 8.230 nan 0.000 0.432 110 A N -0.630 122.031 122.820 -0.266 0.000 1.858 110 A HA -0.160 4.160 4.320 0.001 0.000 0.216 110 A C 2.515 179.655 177.584 -0.740 0.000 1.190 110 A CA 1.991 53.757 52.037 -0.452 0.000 0.617 110 A CB -0.916 17.771 19.000 -0.522 0.000 0.827 110 A HN 0.397 nan 8.150 nan 0.000 0.443 111 A N -0.777 121.518 122.820 -0.875 0.000 1.883 111 A HA -0.272 4.048 4.320 0.001 0.000 0.217 111 A C 2.127 179.544 177.584 -0.278 0.000 1.186 111 A CA 1.871 53.490 52.037 -0.697 0.000 0.624 111 A CB -0.752 18.020 19.000 -0.379 0.000 0.822 111 A HN 0.660 nan 8.150 nan 0.000 0.444 112 Q N -1.749 117.962 119.800 -0.149 0.000 2.112 112 Q HA -0.292 4.048 4.340 0.001 0.000 0.206 112 Q C 2.076 178.099 176.000 0.037 0.000 0.987 112 Q CA 2.045 57.844 55.803 -0.007 0.000 0.858 112 Q CB -0.348 28.452 28.738 0.104 0.000 0.905 112 Q HN 0.940 nan 8.270 nan 0.000 0.420 113 H N -0.356 118.653 119.070 -0.102 0.000 2.423 113 H HA -0.002 4.554 4.556 0.001 0.000 0.297 113 H C 1.510 176.807 175.328 -0.052 0.000 1.075 113 H CA 1.568 57.562 56.048 -0.090 0.000 1.342 113 H CB 0.066 29.742 29.762 -0.144 0.000 1.395 113 H HN 0.246 nan 8.280 nan 0.000 0.530 114 A N -0.713 122.069 122.820 -0.064 0.000 2.218 114 A HA 0.311 4.631 4.320 0.001 0.000 0.209 114 A C 1.870 179.435 177.584 -0.032 0.000 1.168 114 A CA 0.691 52.712 52.037 -0.027 0.000 0.804 114 A CB -0.649 18.445 19.000 0.156 0.000 0.834 114 A HN 0.726 nan 8.150 nan 0.000 0.482 115 G N -1.007 107.764 108.800 -0.048 0.000 2.176 115 G HA2 -0.214 3.747 3.960 0.001 0.000 0.252 115 G HA3 -0.214 3.747 3.960 0.001 0.000 0.252 115 G C -0.087 174.799 174.900 -0.024 0.000 1.024 115 G CA 0.650 45.730 45.100 -0.033 0.000 0.755 115 G HN 0.490 nan 8.290 nan 0.000 0.507 116 L N 0.437 121.646 121.223 -0.024 0.000 2.341 116 L HA 0.616 4.957 4.340 0.001 0.000 0.267 116 L C -1.872 174.949 176.870 -0.081 0.000 1.009 116 L CA -2.777 52.041 54.840 -0.037 0.000 0.819 116 L CB 2.363 44.437 42.059 0.026 0.000 1.323 116 L HN -0.122 nan 8.230 nan 0.000 0.425 117 P HA 0.033 nan 4.420 nan 0.000 0.272 117 P C 0.816 177.992 177.300 -0.207 0.000 1.230 117 P CA -0.274 62.736 63.100 -0.149 0.000 0.788 117 P CB 1.280 32.894 31.700 -0.144 0.000 0.949 118 L N 2.261 123.298 121.223 -0.310 0.000 1.990 118 L HA -0.276 4.064 4.340 0.001 0.000 0.213 118 L C 2.751 179.644 176.870 0.039 0.000 1.072 118 L CA 2.200 56.894 54.840 -0.243 0.000 0.755 118 L CB -0.960 40.692 42.059 -0.679 0.000 0.889 118 L HN 0.439 nan 8.230 nan 0.000 0.432 119 Y N -0.650 119.830 120.300 0.300 0.000 2.151 119 Y HA -0.255 4.295 4.550 0.001 0.000 0.284 119 Y C 2.296 178.291 175.900 0.158 0.000 1.166 119 Y CA 1.207 59.468 58.100 0.270 0.000 1.163 119 Y CB -1.345 37.286 38.460 0.285 0.000 0.974 119 Y HN 0.116 nan 8.280 nan 0.000 0.511 120 A N 0.260 122.792 122.820 -0.479 0.000 1.968 120 A HA -0.100 4.221 4.320 0.001 0.000 0.217 120 A C 2.156 179.725 177.584 -0.024 0.000 1.169 120 A CA 1.174 53.071 52.037 -0.233 0.000 0.638 120 A CB -1.430 17.338 19.000 -0.385 0.000 0.812 120 A HN 0.645 nan 8.150 nan 0.000 0.446 121 F N 0.458 120.340 119.950 -0.114 0.000 2.293 121 F HA -0.007 4.521 4.527 0.001 0.000 0.300 121 F C 1.463 177.280 175.800 0.028 0.000 1.086 121 F CA 1.183 59.168 58.000 -0.026 0.000 1.375 121 F CB -0.077 38.920 39.000 -0.005 0.000 1.045 121 F HN 0.113 nan 8.300 nan 0.000 0.516 122 L N -0.182 121.032 121.223 -0.015 0.000 2.591 122 L HA 0.238 4.579 4.340 0.001 0.000 0.228 122 L C 1.602 178.439 176.870 -0.055 0.000 1.133 122 L CA 0.608 55.405 54.840 -0.071 0.000 0.880 122 L CB -0.853 41.218 42.059 0.018 0.000 1.033 122 L HN 0.381 nan 8.230 nan 0.000 0.450 123 G N 0.099 108.877 108.800 -0.036 0.000 2.137 123 G HA2 -0.201 3.759 3.960 0.001 0.000 0.237 123 G HA3 -0.201 3.759 3.960 0.001 0.000 0.237 123 G C 0.420 175.356 174.900 0.060 0.000 1.002 123 G CA -0.096 45.001 45.100 -0.005 0.000 0.702 123 G HN 0.505 nan 8.290 nan 0.000 0.515 124 G N -0.529 108.352 108.800 0.135 0.000 2.557 124 G HA2 0.841 4.801 3.960 0.001 0.000 0.302 124 G HA3 0.841 4.801 3.960 0.001 0.000 0.302 124 G C -0.162 174.897 174.900 0.264 0.000 1.311 124 G CA -0.101 45.112 45.100 0.189 0.000 1.030 124 G HN 0.993 nan 8.290 nan 0.000 0.509 125 K N -0.672 119.847 120.400 0.198 0.000 2.568 125 K HA 0.331 4.651 4.320 0.001 0.000 0.273 125 K C -1.280 175.310 176.600 -0.017 0.000 0.951 125 K CA -0.978 55.411 56.287 0.169 0.000 0.854 125 K CB 2.041 34.608 32.500 0.112 0.000 1.424 125 K HN 0.317 nan 8.250 nan 0.000 0.427 126 K N 2.090 122.438 120.400 -0.087 0.000 2.278 126 K HA 0.032 4.352 4.320 0.001 0.000 0.237 126 K C -0.614 175.932 176.600 -0.091 0.000 1.229 126 K CA 0.049 56.224 56.287 -0.186 0.000 1.155 126 K CB -0.117 32.248 32.500 -0.226 0.000 1.590 126 K HN 0.572 nan 8.250 nan 0.000 0.290 127 D N 1.173 121.533 120.400 -0.066 0.000 2.501 127 D HA 0.020 4.660 4.640 0.001 0.000 0.226 127 D C -0.324 175.951 176.300 -0.042 0.000 1.198 127 D CA -0.389 53.588 54.000 -0.039 0.000 0.830 127 D CB 0.178 40.970 40.800 -0.014 0.000 1.014 127 D HN 0.316 nan 8.370 nan 0.000 0.496 128 K N -0.322 120.038 120.400 -0.066 0.000 2.597 128 K HA 0.446 4.767 4.320 0.001 0.000 0.282 128 K C -0.773 175.765 176.600 -0.104 0.000 0.975 128 K CA -1.153 55.098 56.287 -0.060 0.000 0.867 128 K CB 1.203 33.688 32.500 -0.024 0.000 1.465 128 K HN 0.040 nan 8.250 nan 0.000 0.417 129 I N -0.316 120.194 120.570 -0.099 0.000 2.365 129 I HA 0.432 4.603 4.170 0.001 0.000 0.291 129 I C -0.540 175.427 176.117 -0.250 0.000 1.004 129 I CA -0.842 60.370 61.300 -0.146 0.000 1.311 129 I CB 0.615 38.555 38.000 -0.100 0.000 1.401 129 I HN 0.480 nan 8.210 nan 0.000 0.491 130 I N 6.012 126.350 120.570 -0.388 0.000 2.312 130 I HA 0.253 4.424 4.170 0.001 0.000 0.291 130 I C -0.026 175.813 176.117 -0.463 0.000 1.031 130 I CA 0.016 60.861 61.300 -0.757 0.000 1.293 130 I CB 1.094 38.656 38.000 -0.730 0.000 1.403 130 I HN 0.710 nan 8.210 nan 0.000 0.484 131 Q N 5.088 124.678 119.800 -0.350 0.000 2.325 131 Q HA 0.332 4.673 4.340 0.001 0.000 0.270 131 Q C -0.723 175.302 176.000 0.041 0.000 1.020 131 Q CA -0.492 55.268 55.803 -0.072 0.000 0.785 131 Q CB 2.211 30.963 28.738 0.023 0.000 1.259 131 Q HN 0.621 nan 8.270 nan 0.000 0.452 132 T N 2.156 116.744 114.554 0.058 0.000 2.922 132 T HA 0.269 4.620 4.350 0.001 0.000 0.285 132 T C -0.329 174.463 174.700 0.154 0.000 1.005 132 T CA -0.498 61.643 62.100 0.067 0.000 1.061 132 T CB 0.640 69.580 68.868 0.120 0.000 1.007 132 T HN 0.770 nan 8.240 nan 0.000 0.502 133 D N 1.251 121.691 120.400 0.066 0.000 2.478 133 D HA 0.343 4.983 4.640 0.001 0.000 0.274 133 D C -0.974 175.286 176.300 -0.067 0.000 1.234 133 D CA -0.315 53.714 54.000 0.049 0.000 1.069 133 D CB 0.282 41.090 40.800 0.013 0.000 1.113 133 D HN 0.604 nan 8.370 nan 0.000 0.571 134 Y N -2.223 117.917 120.300 -0.267 0.000 2.562 134 Y HA 0.428 4.979 4.550 0.001 0.000 0.345 134 Y C -1.192 174.595 175.900 -0.188 0.000 1.045 134 Y CA -0.781 57.076 58.100 -0.404 0.000 1.028 134 Y CB 2.478 40.389 38.460 -0.915 0.000 1.297 134 Y HN 0.374 nan 8.280 nan 0.000 0.463 135 T N 4.511 118.988 114.554 -0.128 0.000 2.771 135 T HA 0.423 4.773 4.350 0.001 0.000 0.281 135 T C -1.085 173.696 174.700 0.134 0.000 0.982 135 T CA -0.541 61.568 62.100 0.014 0.000 0.978 135 T CB 0.898 69.789 68.868 0.039 0.000 0.930 135 T HN 0.374 nan 8.240 nan 0.000 0.447 136 V N 3.966 123.931 119.914 0.085 0.000 2.432 136 V HA 0.238 4.358 4.120 0.001 0.000 0.271 136 V C 0.766 176.858 176.094 -0.003 0.000 1.046 136 V CA -0.541 61.798 62.300 0.065 0.000 0.945 136 V CB 1.080 32.923 31.823 0.035 0.000 0.992 136 V HN 0.956 nan 8.190 nan 0.000 0.471 137 S N 4.601 120.293 115.700 -0.012 0.000 2.579 137 S HA 0.305 4.776 4.470 0.001 0.000 0.275 137 S C 0.138 174.683 174.600 -0.092 0.000 1.345 137 S CA -0.258 57.870 58.200 -0.121 0.000 1.031 137 S CB 0.600 63.739 63.200 -0.102 0.000 0.892 137 S HN 0.672 nan 8.310 nan 0.000 0.529 138 I N 2.924 123.417 120.570 -0.128 0.000 2.505 138 I HA 0.116 4.286 4.170 0.001 0.000 0.287 138 I C 0.064 176.150 176.117 -0.051 0.000 1.104 138 I CA 0.716 61.967 61.300 -0.081 0.000 1.387 138 I CB -0.046 37.898 38.000 -0.093 0.000 1.404 138 I HN 0.548 nan 8.210 nan 0.000 0.528 139 D N 5.647 126.032 120.400 -0.024 0.000 2.825 139 D HA 0.131 4.772 4.640 0.001 0.000 0.327 139 D C -1.116 175.190 176.300 0.010 0.000 1.277 139 D CA -0.489 53.508 54.000 -0.005 0.000 0.950 139 D CB 1.374 42.176 40.800 0.003 0.000 1.438 139 D HN 0.411 nan 8.370 nan 0.000 0.526 140 E N 0.985 121.200 120.200 0.026 0.000 2.452 140 E HA 0.030 4.381 4.350 0.001 0.000 0.261 140 E C -1.755 174.878 176.600 0.054 0.000 0.987 140 E CA -0.888 55.540 56.400 0.047 0.000 0.926 140 E CB 1.236 30.972 29.700 0.060 0.000 0.934 140 E HN 0.043 nan 8.360 nan 0.000 0.452 141 P HA -0.159 nan 4.420 nan 0.000 0.216 141 P C 0.950 178.225 177.300 -0.042 0.000 1.150 141 P CA 1.285 64.373 63.100 -0.020 0.000 0.837 141 P CB 0.052 31.714 31.700 -0.063 0.000 0.786 142 H N -0.686 118.383 119.070 -0.001 0.000 2.321 142 H HA -0.090 4.467 4.556 0.001 0.000 0.300 142 H C 2.056 177.385 175.328 0.003 0.000 1.087 142 H CA 1.236 57.285 56.048 0.002 0.000 1.319 142 H CB -0.344 29.420 29.762 0.003 0.000 1.379 142 H HN 0.010 nan 8.280 nan 0.000 0.501 143 K N 1.205 121.683 120.400 0.131 0.000 2.044 143 K HA -0.155 4.165 4.320 0.001 0.000 0.210 143 K C 2.267 178.892 176.600 0.042 0.000 1.049 143 K CA 1.315 57.644 56.287 0.070 0.000 0.927 143 K CB -0.381 32.150 32.500 0.053 0.000 0.713 143 K HN 0.300 nan 8.250 nan 0.000 0.443 144 M N -0.379 119.236 119.600 0.025 0.000 2.159 144 M HA -0.158 4.322 4.480 0.001 0.000 0.263 144 M C 2.309 178.610 176.300 0.001 0.000 1.063 144 M CA 1.692 56.996 55.300 0.007 0.000 1.110 144 M CB -0.328 32.266 32.600 -0.010 0.000 1.374 144 M HN 0.140 nan 8.290 nan 0.000 0.411 145 A N 0.464 123.276 122.820 -0.012 0.000 1.898 145 A HA -0.018 4.303 4.320 0.001 0.000 0.216 145 A C 2.396 179.984 177.584 0.006 0.000 1.181 145 A CA 1.797 53.823 52.037 -0.018 0.000 0.620 145 A CB -0.893 18.077 19.000 -0.049 0.000 0.819 145 A HN 0.480 nan 8.150 nan 0.000 0.442 146 A N 0.395 123.228 122.820 0.022 0.000 1.883 146 A HA -0.229 4.091 4.320 0.001 0.000 0.217 146 A C 1.766 179.362 177.584 0.020 0.000 1.186 146 A CA 2.041 54.094 52.037 0.028 0.000 0.624 146 A CB -0.719 18.305 19.000 0.040 0.000 0.822 146 A HN 0.466 nan 8.150 nan 0.000 0.444 147 D N 0.120 120.534 120.400 0.023 0.000 2.104 147 D HA -0.088 4.552 4.640 0.001 0.000 0.194 147 D C 2.220 178.528 176.300 0.013 0.000 0.994 147 D CA 1.648 55.661 54.000 0.022 0.000 0.830 147 D CB -0.593 40.231 40.800 0.040 0.000 0.959 147 D HN 0.438 nan 8.370 nan 0.000 0.452 148 A N 0.625 123.455 122.820 0.016 0.000 1.940 148 A HA -0.164 4.157 4.320 0.001 0.000 0.219 148 A C 2.534 180.126 177.584 0.014 0.000 1.176 148 A CA 1.367 53.413 52.037 0.016 0.000 0.631 148 A CB -0.767 18.239 19.000 0.011 0.000 0.814 148 A HN 0.155 nan 8.150 nan 0.000 0.446 149 V N -0.370 119.550 119.914 0.011 0.000 2.237 149 V HA -0.305 3.816 4.120 0.001 0.000 0.245 149 V C 2.716 178.814 176.094 0.006 0.000 1.046 149 V CA 2.412 64.719 62.300 0.011 0.000 1.007 149 V CB -0.836 30.994 31.823 0.011 0.000 0.638 149 V HN 0.709 nan 8.190 nan 0.000 0.445 150 Q N 0.076 119.876 119.800 -0.001 0.000 2.133 150 Q HA -0.245 4.095 4.340 0.001 0.000 0.208 150 Q C 1.876 177.865 176.000 -0.020 0.000 0.991 150 Q CA 2.309 58.104 55.803 -0.013 0.000 0.867 150 Q CB -0.569 28.158 28.738 -0.019 0.000 0.911 150 Q HN 0.683 nan 8.270 nan 0.000 0.417 151 I N -0.113 120.439 120.570 -0.029 0.000 2.226 151 I HA -0.286 3.884 4.170 0.001 0.000 0.245 151 I C 2.443 178.615 176.117 0.092 0.000 1.100 151 I CA 1.545 62.834 61.300 -0.017 0.000 1.374 151 I CB -0.377 37.586 38.000 -0.062 0.000 1.057 151 I HN 0.259 nan 8.210 nan 0.000 0.413 152 K N 1.411 121.844 120.400 0.056 0.000 2.057 152 K HA -0.216 4.105 4.320 0.001 0.000 0.207 152 K C 2.179 178.793 176.600 0.024 0.000 1.049 152 K CA 1.483 57.802 56.287 0.054 0.000 0.931 152 K CB 0.012 32.533 32.500 0.035 0.000 0.714 152 K HN 0.115 nan 8.250 nan 0.000 0.440 153 K N 0.348 120.754 120.400 0.010 0.000 2.063 153 K HA -0.104 4.216 4.320 0.001 0.000 0.208 153 K C 1.608 178.190 176.600 -0.029 0.000 1.048 153 K CA 1.620 57.901 56.287 -0.009 0.000 0.928 153 K CB -0.064 32.430 32.500 -0.009 0.000 0.713 153 K HN 0.183 nan 8.250 nan 0.000 0.442 154 N N -0.461 118.226 118.700 -0.022 0.000 2.609 154 N HA -0.060 4.681 4.740 0.001 0.000 0.190 154 N C 0.895 176.291 175.510 -0.190 0.000 1.157 154 N CA 1.227 54.235 53.050 -0.070 0.000 0.918 154 N CB 0.510 38.992 38.487 -0.008 0.000 0.978 154 N HN 0.464 nan 8.380 nan 0.000 0.448 155 G N -0.829 107.893 108.800 -0.129 0.000 2.176 155 G HA2 -0.248 3.712 3.960 0.001 0.000 0.232 155 G HA3 -0.248 3.712 3.960 0.001 0.000 0.232 155 G C -0.117 174.663 174.900 -0.200 0.000 0.986 155 G CA -0.545 44.448 45.100 -0.178 0.000 0.643 155 G HN 0.218 nan 8.290 nan 0.000 0.522 156 F N 1.522 121.459 119.950 -0.022 0.000 2.484 156 F HA 0.419 4.947 4.527 0.000 0.000 0.360 156 F C 1.601 177.410 175.800 0.014 0.000 1.101 156 F CA 0.417 58.423 58.000 0.010 0.000 1.251 156 F CB 0.781 39.796 39.000 0.025 0.000 1.132 156 F HN 0.142 nan 8.300 nan 0.000 0.570 157 E N 2.593 122.912 120.200 0.198 0.000 2.472 157 E HA 0.213 4.563 4.350 0.001 0.000 0.196 157 E C -0.255 176.414 176.600 0.116 0.000 1.033 157 E CA 0.312 56.782 56.400 0.117 0.000 0.886 157 E CB 0.448 30.192 29.700 0.072 0.000 0.944 157 E HN 0.428 nan 8.360 nan 0.000 0.492 158 I N 1.744 122.406 120.570 0.153 0.000 2.499 158 I HA 0.357 4.527 4.170 0.001 0.000 0.288 158 I C -0.624 175.544 176.117 0.086 0.000 1.048 158 I CA -0.669 60.690 61.300 0.099 0.000 1.062 158 I CB 2.013 40.071 38.000 0.097 0.000 1.238 158 I HN -0.150 nan 8.210 nan 0.000 0.426 159 I N 5.374 125.971 120.570 0.045 0.000 2.441 159 I HA 0.384 4.554 4.170 0.001 0.000 0.295 159 I C -0.231 175.885 176.117 -0.002 0.000 0.994 159 I CA -0.744 60.577 61.300 0.034 0.000 1.144 159 I CB 2.071 40.092 38.000 0.036 0.000 1.314 159 I HN 0.515 nan 8.210 nan 0.000 0.445 160 K N 6.055 126.454 120.400 -0.001 0.000 2.339 160 K HA 0.570 4.890 4.320 0.001 0.000 0.264 160 K C -1.494 175.098 176.600 -0.014 0.000 0.986 160 K CA -0.478 55.797 56.287 -0.021 0.000 0.866 160 K CB 1.425 33.911 32.500 -0.023 0.000 1.103 160 K HN 0.426 nan 8.250 nan 0.000 0.441 161 V N 4.826 124.725 119.914 -0.026 0.000 2.394 161 V HA 0.271 4.392 4.120 0.001 0.000 0.282 161 V C -0.177 175.887 176.094 -0.051 0.000 1.031 161 V CA -0.988 61.294 62.300 -0.029 0.000 0.881 161 V CB 1.331 33.139 31.823 -0.026 0.000 0.982 161 V HN 0.660 nan 8.190 nan 0.000 0.451 162 K N 4.737 125.094 120.400 -0.071 0.000 2.292 162 K HA 0.346 4.666 4.320 0.001 0.000 0.290 162 K C -0.074 176.467 176.600 -0.098 0.000 1.083 162 K CA 0.054 56.275 56.287 -0.111 0.000 0.918 162 K CB 1.156 33.559 32.500 -0.162 0.000 1.089 162 K HN 0.669 nan 8.250 nan 0.000 0.473 163 V N -1.039 118.807 119.914 -0.115 0.000 3.438 163 V HA 0.923 5.043 4.120 0.001 0.000 0.298 163 V C 0.913 176.859 176.094 -0.246 0.000 1.148 163 V CA -0.069 62.178 62.300 -0.089 0.000 0.994 163 V CB 1.351 33.207 31.823 0.055 0.000 1.236 163 V HN 0.788 nan 8.190 nan 0.000 0.455 164 G N -1.725 106.934 108.800 -0.235 0.000 2.321 164 G HA2 0.140 4.100 3.960 0.001 0.000 0.174 164 G HA3 0.140 4.100 3.960 0.001 0.000 0.174 164 G C 0.342 175.206 174.900 -0.060 0.000 1.008 164 G CA 0.113 44.942 45.100 -0.452 0.000 0.739 164 G HN 1.494 nan 8.290 nan 0.000 0.502 165 G N 0.613 109.490 108.800 0.129 0.000 2.531 165 G HA2 0.623 4.584 3.960 0.001 0.000 0.253 165 G HA3 0.623 4.584 3.960 0.001 0.000 0.253 165 G C 0.876 175.926 174.900 0.250 0.000 1.439 165 G CA 0.677 45.866 45.100 0.149 0.000 1.056 165 G HN 1.494 nan 8.290 nan 0.000 0.555 166 S N -0.923 114.866 115.700 0.148 0.000 2.573 166 S HA 0.078 4.548 4.470 0.001 0.000 0.277 166 S C 1.406 176.055 174.600 0.082 0.000 1.346 166 S CA 0.294 58.560 58.200 0.110 0.000 1.034 166 S CB 1.493 64.729 63.200 0.059 0.000 0.879 166 S HN 0.776 nan 8.310 nan 0.000 0.528 167 K N 1.363 121.758 120.400 -0.007 0.000 2.044 167 K HA -0.254 4.067 4.320 0.001 0.000 0.210 167 K C 1.986 178.556 176.600 -0.051 0.000 1.049 167 K CA 1.965 58.190 56.287 -0.103 0.000 0.927 167 K CB -0.371 32.038 32.500 -0.151 0.000 0.713 167 K HN 0.848 nan 8.250 nan 0.000 0.443 168 E N 0.212 120.398 120.200 -0.023 0.000 2.033 168 E HA -0.239 4.111 4.350 0.001 0.000 0.199 168 E C 2.094 178.690 176.600 -0.006 0.000 1.011 168 E CA 1.570 57.962 56.400 -0.013 0.000 0.815 168 E CB -0.134 29.565 29.700 -0.001 0.000 0.755 168 E HN 0.244 nan 8.360 nan 0.000 0.451 169 L N 1.457 122.689 121.223 0.014 0.000 2.046 169 L HA -0.177 4.164 4.340 0.001 0.000 0.208 169 L C 1.664 178.543 176.870 0.016 0.000 1.077 169 L CA 1.884 56.736 54.840 0.019 0.000 0.747 169 L CB -0.441 41.640 42.059 0.036 0.000 0.896 169 L HN 0.092 nan 8.230 nan 0.000 0.432 170 D N -1.328 119.102 120.400 0.049 0.000 2.178 170 D HA -0.122 4.519 4.640 0.001 0.000 0.202 170 D C 2.299 178.587 176.300 -0.020 0.000 0.974 170 D CA 1.181 55.222 54.000 0.069 0.000 0.841 170 D CB 0.032 40.965 40.800 0.222 0.000 0.953 170 D HN 0.228 nan 8.370 nan 0.000 0.478 171 V N 0.553 120.433 119.914 -0.056 0.000 2.407 171 V HA -0.149 3.972 4.120 0.001 0.000 0.245 171 V C 2.385 178.379 176.094 -0.166 0.000 1.041 171 V CA 1.317 63.539 62.300 -0.129 0.000 1.040 171 V CB -0.347 31.429 31.823 -0.078 0.000 0.671 171 V HN 0.184 nan 8.190 nan 0.000 0.455 172 E N 0.319 120.464 120.200 -0.091 0.000 2.085 172 E HA -0.266 4.085 4.350 0.001 0.000 0.194 172 E C 2.431 178.960 176.600 -0.118 0.000 0.994 172 E CA 1.441 57.789 56.400 -0.086 0.000 0.801 172 E CB -0.008 29.665 29.700 -0.045 0.000 0.743 172 E HN 0.512 nan 8.360 nan 0.000 0.453 173 R N 0.069 120.510 120.500 -0.098 0.000 2.082 173 R HA -0.161 4.179 4.340 0.001 0.000 0.234 173 R C 2.445 178.658 176.300 -0.144 0.000 1.136 173 R CA 1.706 57.749 56.100 -0.095 0.000 0.935 173 R CB -0.326 29.944 30.300 -0.050 0.000 0.842 173 R HN 0.252 nan 8.270 nan 0.000 0.430 174 I N 0.789 121.237 120.570 -0.205 0.000 2.226 174 I HA -0.266 3.904 4.170 0.001 0.000 0.245 174 I C 2.498 178.373 176.117 -0.403 0.000 1.100 174 I CA 1.383 62.509 61.300 -0.291 0.000 1.374 174 I CB -1.004 36.775 38.000 -0.368 0.000 1.057 174 I HN 0.255 nan 8.210 nan 0.000 0.413 175 R N 0.672 120.856 120.500 -0.526 0.000 2.070 175 R HA -0.155 4.185 4.340 0.001 0.000 0.232 175 R C 2.417 178.668 176.300 -0.081 0.000 1.138 175 R CA 1.479 57.395 56.100 -0.306 0.000 0.936 175 R CB -0.166 30.057 30.300 -0.129 0.000 0.839 175 R HN 0.166 nan 8.270 nan 0.000 0.429 176 M N 0.336 119.870 119.600 -0.109 0.000 2.143 176 M HA -0.238 4.242 4.480 0.001 0.000 0.258 176 M C 2.320 178.579 176.300 -0.069 0.000 1.071 176 M CA 1.688 56.928 55.300 -0.100 0.000 1.088 176 M CB -0.394 32.105 32.600 -0.169 0.000 1.360 176 M HN 0.305 nan 8.290 nan 0.000 0.404 177 I N -0.911 119.616 120.570 -0.071 0.000 2.193 177 I HA -0.262 3.908 4.170 0.001 0.000 0.240 177 I C 2.617 178.730 176.117 -0.006 0.000 1.084 177 I CA 0.983 62.260 61.300 -0.039 0.000 1.365 177 I CB -0.362 37.612 38.000 -0.044 0.000 1.064 177 I HN 0.194 nan 8.210 nan 0.000 0.410 178 R N 1.480 121.987 120.500 0.011 0.000 2.091 178 R HA -0.215 4.125 4.340 0.001 0.000 0.238 178 R C 2.036 178.378 176.300 0.069 0.000 1.136 178 R CA 1.846 57.992 56.100 0.077 0.000 0.959 178 R CB -0.479 29.948 30.300 0.212 0.000 0.856 178 R HN 0.603 nan 8.270 nan 0.000 0.437 179 E N -1.533 118.703 120.200 0.061 0.000 2.435 179 E HA 0.025 4.375 4.350 0.001 0.000 0.195 179 E C 0.831 177.443 176.600 0.021 0.000 1.029 179 E CA 0.831 57.257 56.400 0.045 0.000 0.865 179 E CB 0.161 29.890 29.700 0.048 0.000 0.833 179 E HN 0.259 nan 8.360 nan 0.000 0.510 180 A N 0.381 123.207 122.820 0.011 0.000 2.390 180 A HA 0.635 4.956 4.320 0.001 0.000 0.232 180 A C 1.549 179.139 177.584 0.011 0.000 1.233 180 A CA 0.381 52.422 52.037 0.006 0.000 0.907 180 A CB 0.443 19.439 19.000 -0.007 0.000 0.967 180 A HN 0.340 nan 8.150 nan 0.000 0.512 181 A N -2.003 120.826 122.820 0.016 0.000 2.533 181 A HA 0.564 4.885 4.320 0.001 0.000 0.180 181 A C 0.985 178.582 177.584 0.022 0.000 1.566 181 A CA 0.963 53.011 52.037 0.018 0.000 1.153 181 A CB 0.023 19.034 19.000 0.018 0.000 1.462 181 A HN 2.078 nan 8.150 nan 0.000 0.523 182 G N -0.588 108.227 108.800 0.026 0.000 2.423 182 G HA2 0.191 4.151 3.960 0.001 0.000 0.684 182 G HA3 0.191 4.151 3.960 0.001 0.000 0.684 182 G C -0.883 174.035 174.900 0.031 0.000 1.309 182 G CA 0.110 45.225 45.100 0.025 0.000 0.950 182 G HN -0.023 nan 8.290 nan 0.000 0.587 183 D N -0.634 119.781 120.400 0.025 0.000 2.469 183 D HA 0.184 4.824 4.640 0.001 0.000 0.213 183 D C 2.320 178.632 176.300 0.019 0.000 1.135 183 D CA 1.114 55.129 54.000 0.026 0.000 0.834 183 D CB 0.652 41.461 40.800 0.015 0.000 1.009 183 D HN 0.518 nan 8.370 nan 0.000 0.507 184 S N -0.068 115.642 115.700 0.018 0.000 2.441 184 S HA 0.088 4.558 4.470 0.001 0.000 0.224 184 S C 1.120 175.732 174.600 0.020 0.000 1.043 184 S CA -0.357 57.852 58.200 0.016 0.000 0.948 184 S CB 0.211 63.419 63.200 0.013 0.000 0.810 184 S HN 0.196 nan 8.310 nan 0.000 0.504 185 I N 3.969 124.553 120.570 0.024 0.000 2.742 185 I HA 0.027 4.198 4.170 0.001 0.000 0.287 185 I C 0.522 176.654 176.117 0.025 0.000 1.186 185 I CA 0.160 61.477 61.300 0.030 0.000 1.417 185 I CB 0.728 38.749 38.000 0.035 0.000 1.377 185 I HN 0.294 nan 8.210 nan 0.000 0.556 186 T N 8.011 122.580 114.554 0.025 0.000 2.870 186 T HA 0.412 4.763 4.350 0.001 0.000 0.300 186 T C -0.542 174.152 174.700 -0.010 0.000 0.989 186 T CA -0.624 61.481 62.100 0.008 0.000 1.139 186 T CB 0.368 69.245 68.868 0.015 0.000 0.920 186 T HN 0.446 nan 8.240 nan 0.000 0.537 187 L N 2.933 124.133 121.223 -0.037 0.000 2.401 187 L HA 0.820 5.160 4.340 0.001 0.000 0.266 187 L C -0.440 176.354 176.870 -0.127 0.000 0.991 187 L CA -1.263 53.542 54.840 -0.057 0.000 0.818 187 L CB 1.822 43.868 42.059 -0.022 0.000 1.321 187 L HN 0.875 nan 8.230 nan 0.000 0.413 188 R N 3.069 123.473 120.500 -0.159 0.000 2.803 188 R HA 0.959 5.300 4.340 0.001 0.000 0.276 188 R C -0.883 175.358 176.300 -0.100 0.000 0.978 188 R CA -0.873 55.082 56.100 -0.242 0.000 0.939 188 R CB 2.273 32.293 30.300 -0.466 0.000 1.179 188 R HN 0.922 nan 8.270 nan 0.000 0.472 189 I N -1.601 118.940 120.570 -0.048 0.000 2.846 189 I HA 0.636 4.807 4.170 0.001 0.000 0.307 189 I C -1.336 174.774 176.117 -0.012 0.000 1.053 189 I CA -0.926 60.367 61.300 -0.011 0.000 1.050 189 I CB 2.574 40.595 38.000 0.034 0.000 1.239 189 I HN 0.573 nan 8.210 nan 0.000 0.439 190 D N 2.882 123.241 120.400 -0.068 0.000 2.763 190 D HA 0.556 5.196 4.640 0.001 0.000 0.235 190 D C -0.041 176.121 176.300 -0.230 0.000 1.334 190 D CA -0.350 53.579 54.000 -0.119 0.000 0.950 190 D CB 2.401 43.145 40.800 -0.092 0.000 1.433 190 D HN 0.759 nan 8.370 nan 0.000 0.580 191 A N 3.423 126.027 122.820 -0.360 0.000 2.169 191 A HA 0.124 4.444 4.320 0.001 0.000 0.210 191 A C 0.773 178.120 177.584 -0.394 0.000 1.168 191 A CA 0.038 51.712 52.037 -0.605 0.000 0.813 191 A CB -0.171 18.109 19.000 -1.200 0.000 0.861 191 A HN 0.675 nan 8.150 nan 0.000 0.481 192 N N 0.248 118.797 118.700 -0.250 0.000 2.705 192 N HA -0.232 4.508 4.740 0.001 0.000 0.255 192 N C -0.339 175.086 175.510 -0.141 0.000 1.008 192 N CA 1.304 54.259 53.050 -0.158 0.000 0.742 192 N CB -1.575 36.840 38.487 -0.120 0.000 0.906 192 N HN 0.765 nan 8.380 nan 0.000 0.541 193 Q N -3.886 115.824 119.800 -0.150 0.000 2.489 193 Q HA -0.236 4.104 4.340 0.001 0.000 0.259 193 Q C 1.324 177.257 176.000 -0.112 0.000 0.934 193 Q CA 1.103 56.853 55.803 -0.088 0.000 1.131 193 Q CB -1.775 26.950 28.738 -0.022 0.000 1.472 193 Q HN 0.675 nan 8.270 nan 0.000 0.560 194 G N -0.672 107.968 108.800 -0.268 0.000 2.421 194 G HA2 -0.116 3.844 3.960 0.001 0.000 0.217 194 G HA3 -0.116 3.844 3.960 0.001 0.000 0.217 194 G C 0.179 175.023 174.900 -0.092 0.000 1.143 194 G CA 0.251 45.197 45.100 -0.256 0.000 0.784 194 G HN 0.236 nan 8.290 nan 0.000 0.541 195 W N 1.186 122.495 121.300 0.014 0.000 2.436 195 W HA 0.595 5.255 4.660 0.000 0.000 0.347 195 W C 0.709 177.238 176.519 0.016 0.000 1.136 195 W CA -1.583 55.770 57.345 0.013 0.000 1.286 195 W CB 0.460 29.925 29.460 0.010 0.000 1.253 195 W HN 0.090 nan 8.180 nan 0.000 0.617 196 S N -0.350 115.503 115.700 0.256 0.000 2.614 196 S HA 0.188 4.659 4.470 0.001 0.000 0.265 196 S C 0.778 175.464 174.600 0.142 0.000 1.303 196 S CA -0.688 57.602 58.200 0.149 0.000 1.000 196 S CB 1.143 64.400 63.200 0.094 0.000 0.935 196 S HN 0.249 nan 8.310 nan 0.000 0.551 197 V N 0.975 120.946 119.914 0.095 0.000 2.392 197 V HA -0.153 3.967 4.120 0.001 0.000 0.249 197 V C 2.798 178.917 176.094 0.043 0.000 1.059 197 V CA 2.470 64.816 62.300 0.076 0.000 1.051 197 V CB -1.266 30.586 31.823 0.048 0.000 0.658 197 V HN 0.963 nan 8.190 nan 0.000 0.455 198 E N 0.716 120.932 120.200 0.027 0.000 2.007 198 E HA -0.187 4.163 4.350 0.001 0.000 0.194 198 E C 2.308 178.881 176.600 -0.045 0.000 0.999 198 E CA 2.288 58.685 56.400 -0.005 0.000 0.811 198 E CB -0.776 28.926 29.700 0.003 0.000 0.762 198 E HN 0.557 nan 8.360 nan 0.000 0.450 199 T N 0.746 115.274 114.554 -0.042 0.000 2.803 199 T HA -0.164 4.186 4.350 0.001 0.000 0.269 199 T C 1.727 176.218 174.700 -0.349 0.000 1.052 199 T CA 1.332 63.343 62.100 -0.149 0.000 1.136 199 T CB -0.501 68.327 68.868 -0.067 0.000 0.864 199 T HN 0.340 nan 8.240 nan 0.000 0.467 200 A N 1.540 124.262 122.820 -0.163 0.000 1.835 200 A HA -0.046 4.274 4.320 0.001 0.000 0.215 200 A C 2.263 179.690 177.584 -0.262 0.000 1.199 200 A CA 1.407 53.329 52.037 -0.192 0.000 0.615 200 A CB -0.882 18.237 19.000 0.199 0.000 0.838 200 A HN 0.495 nan 8.150 nan 0.000 0.444 201 I N -0.278 120.223 120.570 -0.115 0.000 2.208 201 I HA -0.296 3.874 4.170 0.001 0.000 0.245 201 I C 2.527 178.563 176.117 -0.135 0.000 1.097 201 I CA 1.788 63.033 61.300 -0.091 0.000 1.363 201 I CB -0.453 37.520 38.000 -0.044 0.000 1.051 201 I HN 0.452 nan 8.210 nan 0.000 0.413 202 E N 0.152 120.252 120.200 -0.166 0.000 2.047 202 E HA -0.170 4.181 4.350 0.001 0.000 0.191 202 E C 2.176 178.647 176.600 -0.215 0.000 0.987 202 E CA 1.844 58.148 56.400 -0.160 0.000 0.799 202 E CB -0.134 29.480 29.700 -0.143 0.000 0.752 202 E HN 0.459 nan 8.360 nan 0.000 0.449 203 T N 1.411 115.737 114.554 -0.380 0.000 2.867 203 T HA -0.052 4.298 4.350 0.001 0.000 0.268 203 T C 1.906 176.410 174.700 -0.328 0.000 1.057 203 T CA 0.607 62.439 62.100 -0.446 0.000 1.136 203 T CB -0.051 68.288 68.868 -0.881 0.000 0.874 203 T HN 0.071 nan 8.240 nan 0.000 0.466 204 L N 1.334 122.370 121.223 -0.311 0.000 2.156 204 L HA -0.070 4.271 4.340 0.001 0.000 0.208 204 L C 2.976 179.812 176.870 -0.057 0.000 1.095 204 L CA 1.370 56.131 54.840 -0.132 0.000 0.770 204 L CB -0.794 41.226 42.059 -0.064 0.000 0.914 204 L HN 0.463 nan 8.230 nan 0.000 0.439 205 T N -2.830 111.683 114.554 -0.069 0.000 2.896 205 T HA -0.095 4.255 4.350 0.001 0.000 0.263 205 T C 1.809 176.500 174.700 -0.015 0.000 1.050 205 T CA 0.428 62.509 62.100 -0.033 0.000 1.140 205 T CB -0.429 68.418 68.868 -0.036 0.000 0.877 205 T HN 0.160 nan 8.240 nan 0.000 0.457 206 L N 0.098 121.302 121.223 -0.032 0.000 2.450 206 L HA 0.160 4.501 4.340 0.001 0.000 0.224 206 L C 2.109 179.036 176.870 0.095 0.000 1.149 206 L CA 0.846 55.692 54.840 0.009 0.000 0.816 206 L CB -0.262 41.779 42.059 -0.029 0.000 0.932 206 L HN 0.309 nan 8.230 nan 0.000 0.449 207 L N -1.705 119.565 121.223 0.078 0.000 2.609 207 L HA -0.001 4.339 4.340 0.001 0.000 0.230 207 L C 2.253 179.251 176.870 0.214 0.000 1.087 207 L CA 0.092 55.036 54.840 0.174 0.000 0.874 207 L CB -0.074 42.020 42.059 0.058 0.000 1.114 207 L HN 0.211 nan 8.230 nan 0.000 0.488 208 E N 1.724 121.984 120.200 0.100 0.000 2.097 208 E HA -0.228 4.123 4.350 0.001 0.000 0.196 208 E C -0.641 175.982 176.600 0.038 0.000 1.000 208 E CA 1.595 58.031 56.400 0.059 0.000 0.804 208 E CB -0.550 29.163 29.700 0.021 0.000 0.740 208 E HN 0.302 nan 8.360 nan 0.000 0.454 209 P HA -0.187 nan 4.420 nan 0.000 0.217 209 P C 0.449 177.622 177.300 -0.212 0.000 1.148 209 P CA 1.390 64.394 63.100 -0.161 0.000 0.828 209 P CB -0.333 31.182 31.700 -0.307 0.000 0.783 210 Y N -0.895 119.397 120.300 -0.013 0.000 2.553 210 Y HA 0.086 4.636 4.550 0.000 0.000 0.303 210 Y C 0.764 176.656 175.900 -0.013 0.000 1.194 210 Y CA 0.048 58.141 58.100 -0.012 0.000 1.305 210 Y CB -1.249 37.205 38.460 -0.010 0.000 1.045 210 Y HN -0.007 nan 8.280 nan 0.000 0.514 211 N N 1.237 119.986 118.700 0.083 0.000 2.608 211 N HA -0.224 4.517 4.740 0.001 0.000 0.273 211 N C -0.955 174.578 175.510 0.038 0.000 1.133 211 N CA 0.550 53.625 53.050 0.042 0.000 0.726 211 N CB -1.271 37.228 38.487 0.020 0.000 0.890 211 N HN 0.574 nan 8.380 nan 0.000 0.548 212 I N -1.247 119.342 120.570 0.033 0.000 2.460 212 I HA 0.408 4.578 4.170 0.001 0.000 0.298 212 I C 1.351 177.435 176.117 -0.056 0.000 0.989 212 I CA -0.624 60.671 61.300 -0.008 0.000 1.173 212 I CB 1.789 39.796 38.000 0.012 0.000 1.338 212 I HN 0.388 nan 8.210 nan 0.000 0.456 213 Q N 2.963 122.667 119.800 -0.159 0.000 2.083 213 Q HA -0.016 4.325 4.340 0.001 0.000 0.198 213 Q C -0.600 175.261 176.000 -0.232 0.000 0.969 213 Q CA 1.699 57.355 55.803 -0.244 0.000 0.838 213 Q CB 0.071 28.555 28.738 -0.424 0.000 0.900 213 Q HN 0.950 nan 8.270 nan 0.000 0.436 214 H N -3.830 115.172 119.070 -0.114 0.000 2.987 214 H HA 0.388 4.944 4.556 0.001 0.000 0.316 214 H C -1.905 173.384 175.328 -0.064 0.000 1.380 214 H CA -1.439 54.548 56.048 -0.102 0.000 1.160 214 H CB 0.601 30.255 29.762 -0.180 0.000 1.865 214 H HN 0.077 nan 8.280 nan 0.000 0.521 215 C N 1.810 121.222 119.300 0.187 0.000 2.340 215 C HA 0.515 4.975 4.460 0.001 0.000 0.323 215 C C -0.359 174.682 174.990 0.084 0.000 1.260 215 C CA -0.226 58.874 59.018 0.138 0.000 1.464 215 C CB -0.144 27.698 27.740 0.170 0.000 2.156 215 C HN 0.851 nan 8.230 nan 0.000 0.476 216 E N 2.643 122.865 120.200 0.036 0.000 2.259 216 E HA 0.245 4.595 4.350 0.001 0.000 0.281 216 E C -0.180 176.391 176.600 -0.048 0.000 1.027 216 E CA 0.207 56.592 56.400 -0.024 0.000 0.838 216 E CB 0.694 30.365 29.700 -0.049 0.000 1.066 216 E HN 0.745 nan 8.360 nan 0.000 0.401 217 E N 2.993 123.179 120.200 -0.022 0.000 2.452 217 E HA -0.189 4.161 4.350 0.001 0.000 0.155 217 E C -1.986 174.574 176.600 -0.067 0.000 1.746 217 E CA -0.005 56.380 56.400 -0.025 0.000 0.636 217 E CB -0.079 29.592 29.700 -0.047 0.000 1.069 217 E HN 0.331 nan 8.360 nan 0.000 0.335 218 P HA -0.049 nan 4.420 nan 0.000 0.220 218 P C 0.579 177.923 177.300 0.073 0.000 1.152 218 P CA 1.369 64.500 63.100 0.051 0.000 0.812 218 P CB 0.159 32.054 31.700 0.325 0.000 0.792 219 V N -4.223 115.743 119.914 0.087 0.000 3.155 219 V HA 0.606 4.726 4.120 0.001 0.000 0.313 219 V C 0.219 176.349 176.094 0.060 0.000 1.162 219 V CA -1.417 60.939 62.300 0.094 0.000 1.048 219 V CB 0.998 32.897 31.823 0.126 0.000 1.092 219 V HN -0.028 nan 8.190 nan 0.000 0.447 220 S N 0.993 116.732 115.700 0.064 0.000 2.642 220 S HA -0.008 4.462 4.470 0.001 0.000 0.308 220 S C 1.525 176.178 174.600 0.089 0.000 1.255 220 S CA 0.667 58.906 58.200 0.064 0.000 1.057 220 S CB 0.124 63.363 63.200 0.064 0.000 0.785 220 S HN 1.109 nan 8.310 nan 0.000 0.500 221 R N 4.152 124.703 120.500 0.085 0.000 2.200 221 R HA -0.126 4.215 4.340 0.001 0.000 0.234 221 R C 1.056 177.465 176.300 0.183 0.000 1.127 221 R CA 1.587 57.755 56.100 0.114 0.000 0.989 221 R CB -0.636 29.707 30.300 0.072 0.000 0.869 221 R HN 0.567 nan 8.270 nan 0.000 0.459 222 N N 1.122 119.909 118.700 0.145 0.000 2.381 222 N HA -0.031 4.710 4.740 0.001 0.000 0.182 222 N C 0.977 176.566 175.510 0.131 0.000 1.025 222 N CA 0.881 54.023 53.050 0.154 0.000 0.888 222 N CB 0.095 38.639 38.487 0.094 0.000 0.965 222 N HN 0.329 nan 8.380 nan 0.000 0.438 223 L N 1.382 122.666 121.223 0.102 0.000 3.034 223 L HA 0.182 4.523 4.340 0.001 0.000 0.245 223 L C 0.987 177.865 176.870 0.014 0.000 1.295 223 L CA -0.403 54.448 54.840 0.018 0.000 1.068 223 L CB -0.466 41.612 42.059 0.032 0.000 1.426 223 L HN 0.124 nan 8.230 nan 0.000 0.531 224 Y N -1.226 119.101 120.300 0.046 0.000 2.403 224 Y HA -0.191 4.359 4.550 0.001 0.000 0.291 224 Y C 2.388 178.319 175.900 0.052 0.000 1.143 224 Y CA 1.128 59.259 58.100 0.051 0.000 1.257 224 Y CB -1.174 37.318 38.460 0.053 0.000 0.984 224 Y HN 0.307 nan 8.280 nan 0.000 0.550 225 T N -2.260 111.951 114.554 -0.572 0.000 3.035 225 T HA 0.113 4.463 4.350 0.001 0.000 0.268 225 T C 1.781 176.402 174.700 -0.131 0.000 1.109 225 T CA 0.682 62.542 62.100 -0.399 0.000 1.119 225 T CB -0.465 68.135 68.868 -0.447 0.000 0.900 225 T HN 0.489 nan 8.240 nan 0.000 0.503 226 A N 0.603 123.377 122.820 -0.077 0.000 2.251 226 A HA 0.471 4.792 4.320 0.001 0.000 0.209 226 A C 2.160 179.762 177.584 0.029 0.000 1.187 226 A CA -0.063 51.966 52.037 -0.014 0.000 0.823 226 A CB -0.652 18.348 19.000 0.000 0.000 0.846 226 A HN 0.513 nan 8.150 nan 0.000 0.486 227 L N -0.165 121.091 121.223 0.055 0.000 2.017 227 L HA -0.122 4.218 4.340 0.001 0.000 0.208 227 L C -0.485 176.426 176.870 0.068 0.000 1.073 227 L CA 1.566 56.457 54.840 0.085 0.000 0.745 227 L CB -1.394 40.742 42.059 0.130 0.000 0.894 227 L HN 0.216 nan 8.230 nan 0.000 0.432 228 P HA -0.228 nan 4.420 nan 0.000 0.216 228 P C 1.406 178.727 177.300 0.035 0.000 1.153 228 P CA 1.416 64.545 63.100 0.049 0.000 0.858 228 P CB -0.044 31.683 31.700 0.044 0.000 0.789 229 K N -0.034 120.383 120.400 0.028 0.000 2.057 229 K HA -0.131 4.190 4.320 0.001 0.000 0.207 229 K C 1.955 178.571 176.600 0.025 0.000 1.049 229 K CA 1.372 57.671 56.287 0.021 0.000 0.931 229 K CB -0.492 32.017 32.500 0.014 0.000 0.714 229 K HN 0.096 nan 8.250 nan 0.000 0.440 230 I N 0.406 120.998 120.570 0.037 0.000 2.286 230 I HA -0.213 3.958 4.170 0.001 0.000 0.245 230 I C 2.732 178.874 176.117 0.041 0.000 1.104 230 I CA 0.772 62.097 61.300 0.043 0.000 1.397 230 I CB -0.341 37.699 38.000 0.066 0.000 1.072 230 I HN 0.229 nan 8.210 nan 0.000 0.417 231 R N 1.153 121.680 120.500 0.044 0.000 2.105 231 R HA -0.225 4.115 4.340 0.001 0.000 0.239 231 R C 2.167 178.483 176.300 0.028 0.000 1.135 231 R CA 1.773 57.896 56.100 0.039 0.000 0.967 231 R CB -0.056 30.267 30.300 0.039 0.000 0.861 231 R HN 0.478 nan 8.270 nan 0.000 0.442 232 Q N -1.020 118.794 119.800 0.024 0.000 2.212 232 Q HA 0.044 4.384 4.340 0.001 0.000 0.199 232 Q C 1.912 177.919 176.000 0.012 0.000 0.950 232 Q CA 1.044 56.857 55.803 0.017 0.000 0.863 232 Q CB 0.211 28.958 28.738 0.015 0.000 0.944 232 Q HN 0.377 nan 8.270 nan 0.000 0.465 233 A N -0.246 122.581 122.820 0.012 0.000 2.119 233 A HA 0.002 4.323 4.320 0.001 0.000 0.216 233 A C 0.694 178.280 177.584 0.004 0.000 1.152 233 A CA 0.279 52.319 52.037 0.005 0.000 0.708 233 A CB 0.083 19.084 19.000 0.002 0.000 0.805 233 A HN 0.341 nan 8.150 nan 0.000 0.460 234 C N -1.985 117.322 119.300 0.011 0.000 2.507 234 C HA 0.617 5.078 4.460 0.001 0.000 0.319 234 C C 1.491 176.492 174.990 0.018 0.000 1.208 234 C CA -0.723 58.302 59.018 0.013 0.000 1.619 234 C CB 1.566 29.318 27.740 0.020 0.000 2.230 234 C HN 0.681 nan 8.230 nan 0.000 0.492 235 R N 1.276 121.785 120.500 0.016 0.000 2.066 235 R HA 0.267 4.607 4.340 0.001 0.000 0.224 235 R C 0.509 176.824 176.300 0.026 0.000 1.122 235 R CA 0.717 56.828 56.100 0.017 0.000 0.974 235 R CB -0.161 30.146 30.300 0.011 0.000 0.871 235 R HN 0.765 nan 8.270 nan 0.000 0.435 236 I N 3.539 124.128 120.570 0.032 0.000 2.828 236 I HA -0.053 4.118 4.170 0.001 0.000 0.292 236 I C -1.954 174.196 176.117 0.054 0.000 1.206 236 I CA -1.189 60.138 61.300 0.044 0.000 1.420 236 I CB 0.261 38.294 38.000 0.056 0.000 1.368 236 I HN 0.089 nan 8.210 nan 0.000 0.556 237 P HA 0.166 nan 4.420 nan 0.000 0.271 237 P C -0.589 176.753 177.300 0.070 0.000 1.218 237 P CA -0.144 62.990 63.100 0.058 0.000 0.780 237 P CB 0.503 32.241 31.700 0.063 0.000 0.901 238 I N -0.574 120.023 120.570 0.045 0.000 2.441 238 I HA 0.631 4.801 4.170 0.001 0.000 0.295 238 I C -0.580 175.535 176.117 -0.002 0.000 0.994 238 I CA -1.208 60.121 61.300 0.047 0.000 1.144 238 I CB 1.924 39.968 38.000 0.073 0.000 1.314 238 I HN 0.228 nan 8.210 nan 0.000 0.445 239 M N 5.876 125.458 119.600 -0.030 0.000 2.167 239 M HA 0.667 5.147 4.480 0.001 0.000 0.333 239 M C -0.569 175.734 176.300 0.006 0.000 1.030 239 M CA -0.458 54.794 55.300 -0.079 0.000 0.963 239 M CB 1.550 33.987 32.600 -0.271 0.000 1.589 239 M HN 0.904 nan 8.290 nan 0.000 0.431 240 A N 3.889 126.767 122.820 0.097 0.000 2.404 240 A HA 0.235 4.556 4.320 0.001 0.000 0.273 240 A C -0.118 177.502 177.584 0.061 0.000 1.144 240 A CA -0.265 51.842 52.037 0.117 0.000 0.806 240 A CB 0.156 19.282 19.000 0.210 0.000 1.080 240 A HN 0.975 nan 8.150 nan 0.000 0.509 241 D N 1.493 121.895 120.400 0.003 0.000 2.949 241 D HA 0.001 4.641 4.640 0.001 0.000 0.247 241 D C 1.340 177.617 176.300 -0.037 0.000 1.552 241 D CA 0.546 54.524 54.000 -0.036 0.000 1.231 241 D CB -0.097 40.658 40.800 -0.074 0.000 0.990 241 D HN 0.493 nan 8.370 nan 0.000 0.270 242 E N 0.187 120.369 120.200 -0.030 0.000 2.219 242 E HA -0.068 4.282 4.350 0.001 0.000 0.198 242 E C 1.971 178.562 176.600 -0.015 0.000 0.998 242 E CA 0.998 57.391 56.400 -0.013 0.000 0.818 242 E CB -0.103 29.598 29.700 0.000 0.000 0.741 242 E HN 0.041 nan 8.360 nan 0.000 0.477 243 S N -0.869 114.824 115.700 -0.011 0.000 2.522 243 S HA 0.005 4.475 4.470 0.001 0.000 0.227 243 S C 0.517 175.060 174.600 -0.094 0.000 0.986 243 S CA 0.143 58.328 58.200 -0.025 0.000 0.929 243 S CB 0.134 63.360 63.200 0.042 0.000 0.769 243 S HN 0.345 nan 8.310 nan 0.000 0.529 244 C N 0.943 120.179 119.300 -0.107 0.000 2.362 244 C HA 0.555 5.016 4.460 0.001 0.000 0.309 244 C C 1.287 176.171 174.990 -0.177 0.000 1.110 244 C CA -0.895 57.991 59.018 -0.220 0.000 1.485 244 C CB -1.418 26.079 27.740 -0.405 0.000 1.949 244 C HN 0.578 nan 8.230 nan 0.000 0.419 245 C N 3.361 122.584 119.300 -0.127 0.000 2.519 245 C HA 0.269 4.729 4.460 0.001 0.000 0.297 245 C C 1.130 176.084 174.990 -0.061 0.000 1.414 245 C CA 0.413 59.395 59.018 -0.061 0.000 1.893 245 C CB -0.883 26.845 27.740 -0.020 0.000 2.134 245 C HN 0.964 nan 8.230 nan 0.000 0.580 246 N N 0.181 118.849 118.700 -0.054 0.000 2.815 246 N HA 0.254 4.995 4.740 0.001 0.000 0.315 246 N C 0.644 176.100 175.510 -0.090 0.000 1.320 246 N CA 0.276 53.306 53.050 -0.033 0.000 0.846 246 N CB 0.179 38.703 38.487 0.063 0.000 1.344 246 N HN 0.157 nan 8.380 nan 0.000 0.593 247 S N -0.937 114.688 115.700 -0.125 0.000 2.382 247 S HA -0.131 4.340 4.470 0.001 0.000 0.228 247 S C 1.425 175.898 174.600 -0.212 0.000 1.027 247 S CA 0.693 58.762 58.200 -0.219 0.000 0.991 247 S CB -0.957 62.063 63.200 -0.301 0.000 0.823 247 S HN 0.456 nan 8.310 nan 0.000 0.469 248 F N 2.775 122.693 119.950 -0.055 0.000 2.102 248 F HA -0.027 4.500 4.527 0.001 0.000 0.298 248 F C 2.522 178.277 175.800 -0.075 0.000 1.105 248 F CA 1.453 59.427 58.000 -0.043 0.000 1.239 248 F CB -0.791 38.193 39.000 -0.026 0.000 0.991 248 F HN 0.157 nan 8.300 nan 0.000 0.474 249 D N 0.285 120.730 120.400 0.075 0.000 2.133 249 D HA -0.206 4.435 4.640 0.001 0.000 0.195 249 D C 2.328 178.557 176.300 -0.119 0.000 0.997 249 D CA 1.563 55.517 54.000 -0.077 0.000 0.840 249 D CB -0.670 40.051 40.800 -0.132 0.000 0.947 249 D HN 0.275 nan 8.370 nan 0.000 0.452 250 A N 0.848 123.562 122.820 -0.178 0.000 1.858 250 A HA -0.220 4.101 4.320 0.001 0.000 0.216 250 A C 2.162 179.778 177.584 0.054 0.000 1.190 250 A CA 1.873 53.778 52.037 -0.219 0.000 0.617 250 A CB -0.681 18.119 19.000 -0.334 0.000 0.827 250 A HN 0.263 nan 8.150 nan 0.000 0.443 251 E N -0.541 119.676 120.200 0.029 0.000 2.085 251 E HA -0.254 4.096 4.350 0.001 0.000 0.194 251 E C 2.289 178.946 176.600 0.095 0.000 0.994 251 E CA 1.431 57.871 56.400 0.067 0.000 0.801 251 E CB -0.130 29.594 29.700 0.040 0.000 0.743 251 E HN 0.564 nan 8.360 nan 0.000 0.453 252 R N 0.020 120.570 120.500 0.084 0.000 2.081 252 R HA -0.104 4.237 4.340 0.001 0.000 0.235 252 R C 2.468 178.846 176.300 0.132 0.000 1.131 252 R CA 1.125 57.284 56.100 0.099 0.000 0.960 252 R CB -0.137 30.195 30.300 0.054 0.000 0.856 252 R HN 0.249 nan 8.270 nan 0.000 0.436 253 L N 0.237 121.534 121.223 0.123 0.000 2.056 253 L HA -0.177 4.164 4.340 0.001 0.000 0.207 253 L C 2.344 179.329 176.870 0.192 0.000 1.078 253 L CA 1.164 56.118 54.840 0.191 0.000 0.749 253 L CB -0.303 41.904 42.059 0.246 0.000 0.901 253 L HN 0.258 nan 8.230 nan 0.000 0.433 254 I N -0.567 120.119 120.570 0.194 0.000 2.179 254 I HA -0.340 3.831 4.170 0.001 0.000 0.242 254 I C 2.657 178.834 176.117 0.100 0.000 1.088 254 I CA 1.265 62.645 61.300 0.134 0.000 1.357 254 I CB -0.259 37.821 38.000 0.133 0.000 1.051 254 I HN 0.317 nan 8.210 nan 0.000 0.409 255 Q N 1.131 120.993 119.800 0.105 0.000 2.133 255 Q HA -0.216 4.124 4.340 0.001 0.000 0.208 255 Q C 1.889 177.942 176.000 0.087 0.000 0.991 255 Q CA 1.991 57.848 55.803 0.090 0.000 0.867 255 Q CB -0.153 28.643 28.738 0.096 0.000 0.911 255 Q HN 0.763 nan 8.270 nan 0.000 0.417 256 I N -2.942 117.692 120.570 0.107 0.000 3.904 256 I HA 0.184 4.355 4.170 0.001 0.000 0.333 256 I C -0.623 175.544 176.117 0.084 0.000 1.361 256 I CA -0.238 61.119 61.300 0.096 0.000 1.116 256 I CB -0.039 38.032 38.000 0.118 0.000 1.028 256 I HN 0.111 nan 8.210 nan 0.000 0.398 257 Q N 1.302 121.150 119.800 0.079 0.000 2.431 257 Q HA -0.242 4.098 4.340 0.001 0.000 0.344 257 Q C 1.248 177.289 176.000 0.069 0.000 1.384 257 Q CA 0.413 56.252 55.803 0.062 0.000 0.984 257 Q CB -0.883 27.881 28.738 0.043 0.000 1.204 257 Q HN 0.821 nan 8.270 nan 0.000 0.392 258 A N -0.710 122.171 122.820 0.101 0.000 2.072 258 A HA 0.165 4.485 4.320 0.001 0.000 0.216 258 A C 0.904 178.543 177.584 0.092 0.000 1.156 258 A CA 1.226 53.334 52.037 0.118 0.000 0.701 258 A CB 0.243 19.356 19.000 0.188 0.000 0.816 258 A HN 0.987 nan 8.150 nan 0.000 0.458 259 C N -4.145 115.191 119.300 0.061 0.000 3.306 259 C HA 0.603 5.064 4.460 0.001 0.000 0.335 259 C C 0.097 175.058 174.990 -0.049 0.000 1.382 259 C CA -0.417 58.617 59.018 0.026 0.000 1.254 259 C CB 0.692 28.470 27.740 0.063 0.000 1.555 259 C HN 0.290 nan 8.230 nan 0.000 0.463 260 D N 0.908 121.271 120.400 -0.061 0.000 2.277 260 D HA 0.129 4.770 4.640 0.001 0.000 0.209 260 D C 0.849 177.046 176.300 -0.173 0.000 0.970 260 D CA 1.587 55.535 54.000 -0.085 0.000 0.874 260 D CB 0.525 41.306 40.800 -0.032 0.000 0.982 260 D HN 0.904 nan 8.370 nan 0.000 0.504 261 S N -0.648 114.926 115.700 -0.210 0.000 2.596 261 S HA 0.577 5.048 4.470 0.001 0.000 0.270 261 S C -1.052 173.425 174.600 -0.205 0.000 1.155 261 S CA -0.941 57.089 58.200 -0.282 0.000 0.827 261 S CB 1.611 64.706 63.200 -0.175 0.000 1.130 261 S HN -0.157 nan 8.310 nan 0.000 0.467 262 F N 1.618 121.527 119.950 -0.069 0.000 2.470 262 F HA 0.603 5.130 4.527 0.001 0.000 0.329 262 F C 0.539 176.282 175.800 -0.095 0.000 1.072 262 F CA -1.508 56.450 58.000 -0.070 0.000 0.989 262 F CB 1.244 40.219 39.000 -0.041 0.000 1.193 262 F HN 0.692 nan 8.300 nan 0.000 0.481 263 N N 2.732 121.506 118.700 0.122 0.000 2.546 263 N HA 0.235 4.975 4.740 0.001 0.000 0.238 263 N C -1.518 174.003 175.510 0.019 0.000 0.984 263 N CA -0.418 52.646 53.050 0.022 0.000 0.935 263 N CB 0.652 39.112 38.487 -0.045 0.000 1.122 263 N HN 0.558 nan 8.380 nan 0.000 0.510 264 L N 3.533 124.784 121.223 0.046 0.000 2.290 264 L HA 0.440 4.781 4.340 0.001 0.000 0.284 264 L C -0.483 176.418 176.870 0.051 0.000 1.078 264 L CA 0.245 55.107 54.840 0.036 0.000 0.815 264 L CB 0.261 42.358 42.059 0.062 0.000 1.162 264 L HN 0.379 nan 8.230 nan 0.000 0.435 265 K N 5.669 126.096 120.400 0.044 0.000 2.482 265 K HA 0.317 4.638 4.320 0.001 0.000 0.251 265 K C 0.535 177.195 176.600 0.100 0.000 0.936 265 K CA -0.706 55.627 56.287 0.076 0.000 0.791 265 K CB 2.106 34.653 32.500 0.077 0.000 1.213 265 K HN 0.589 nan 8.250 nan 0.000 0.428 266 L N 0.787 122.058 121.223 0.080 0.000 2.083 266 L HA -0.230 4.111 4.340 0.001 0.000 0.209 266 L C 2.084 179.015 176.870 0.103 0.000 1.083 266 L CA 1.538 56.419 54.840 0.067 0.000 0.752 266 L CB -0.641 41.436 42.059 0.030 0.000 0.899 266 L HN 0.696 nan 8.230 nan 0.000 0.433 267 S N 0.242 116.043 115.700 0.167 0.000 2.374 267 S HA -0.230 4.241 4.470 0.001 0.000 0.227 267 S C 1.859 176.591 174.600 0.220 0.000 1.037 267 S CA 1.299 59.613 58.200 0.191 0.000 1.024 267 S CB -0.353 63.042 63.200 0.325 0.000 0.861 267 S HN 0.450 nan 8.310 nan 0.000 0.456 268 K N 1.582 122.135 120.400 0.256 0.000 2.155 268 K HA 0.034 4.354 4.320 0.001 0.000 0.203 268 K C 2.251 178.902 176.600 0.084 0.000 1.052 268 K CA 1.336 57.726 56.287 0.173 0.000 0.948 268 K CB -0.219 32.361 32.500 0.134 0.000 0.728 268 K HN 0.588 nan 8.250 nan 0.000 0.448 269 S N -0.130 115.610 115.700 0.067 0.000 2.575 269 S HA 0.316 4.786 4.470 0.001 0.000 0.215 269 S C 0.952 175.579 174.600 0.045 0.000 0.966 269 S CA 0.176 58.397 58.200 0.035 0.000 0.911 269 S CB 0.475 63.684 63.200 0.016 0.000 0.780 269 S HN 0.277 nan 8.310 nan 0.000 0.514 270 A N -0.427 122.427 122.820 0.056 0.000 2.887 270 A HA 0.271 4.592 4.320 0.001 0.000 0.257 270 A C 1.153 178.783 177.584 0.077 0.000 1.372 270 A CA 0.666 52.735 52.037 0.053 0.000 0.879 270 A CB -1.875 17.145 19.000 0.034 0.000 1.082 270 A HN 2.284 nan 8.150 nan 0.000 0.703 271 G N -2.631 106.216 108.800 0.078 0.000 2.334 271 G HA2 0.310 4.271 3.960 0.001 0.000 0.315 271 G HA3 0.310 4.271 3.960 0.001 0.000 0.315 271 G C 0.354 175.294 174.900 0.067 0.000 1.284 271 G CA -0.212 44.947 45.100 0.098 0.000 0.985 271 G HN 0.834 nan 8.290 nan 0.000 0.504 272 I N 0.627 121.227 120.570 0.051 0.000 2.286 272 I HA -0.090 4.080 4.170 0.001 0.000 0.245 272 I C 3.083 179.196 176.117 -0.007 0.000 1.104 272 I CA 2.038 63.284 61.300 -0.090 0.000 1.397 272 I CB -0.544 37.163 38.000 -0.488 0.000 1.072 272 I HN 0.681 nan 8.210 nan 0.000 0.417 273 T N 0.558 115.223 114.554 0.186 0.000 2.620 273 T HA -0.305 4.046 4.350 0.001 0.000 0.267 273 T C 1.682 176.430 174.700 0.080 0.000 1.044 273 T CA 2.403 64.623 62.100 0.200 0.000 1.161 273 T CB -0.541 68.458 68.868 0.218 0.000 0.862 273 T HN 0.313 nan 8.240 nan 0.000 0.438 274 N N 0.676 119.409 118.700 0.055 0.000 2.416 274 N HA 0.147 4.887 4.740 0.001 0.000 0.177 274 N C 1.853 177.355 175.510 -0.012 0.000 1.036 274 N CA 0.831 53.886 53.050 0.008 0.000 0.901 274 N CB -0.323 38.168 38.487 0.007 0.000 0.976 274 N HN 0.362 nan 8.380 nan 0.000 0.444 275 A N 0.624 123.444 122.820 -0.000 0.000 1.940 275 A HA -0.106 4.214 4.320 0.001 0.000 0.219 275 A C 2.109 179.687 177.584 -0.010 0.000 1.176 275 A CA 1.007 53.039 52.037 -0.008 0.000 0.631 275 A CB -0.795 18.205 19.000 0.001 0.000 0.814 275 A HN 0.366 nan 8.150 nan 0.000 0.446 276 L N -0.369 120.848 121.223 -0.011 0.000 2.042 276 L HA -0.231 4.110 4.340 0.001 0.000 0.210 276 L C 2.421 179.283 176.870 -0.014 0.000 1.076 276 L CA 1.323 56.157 54.840 -0.009 0.000 0.749 276 L CB -0.706 41.350 42.059 -0.005 0.000 0.893 276 L HN 0.408 nan 8.230 nan 0.000 0.432 277 N N 0.438 119.121 118.700 -0.028 0.000 2.084 277 N HA -0.151 4.589 4.740 0.001 0.000 0.190 277 N C 1.922 177.404 175.510 -0.048 0.000 1.030 277 N CA 1.430 54.449 53.050 -0.051 0.000 0.849 277 N CB -0.193 38.239 38.487 -0.092 0.000 1.012 277 N HN 0.323 nan 8.380 nan 0.000 0.423 278 I N 1.038 121.576 120.570 -0.053 0.000 2.208 278 I HA -0.252 3.918 4.170 0.001 0.000 0.245 278 I C 2.073 178.215 176.117 0.042 0.000 1.097 278 I CA 0.907 62.181 61.300 -0.043 0.000 1.363 278 I CB -0.224 37.718 38.000 -0.098 0.000 1.051 278 I HN 0.060 nan 8.210 nan 0.000 0.413 279 I N 0.338 120.928 120.570 0.032 0.000 2.179 279 I HA -0.314 3.857 4.170 0.001 0.000 0.242 279 I C 2.772 178.906 176.117 0.029 0.000 1.088 279 I CA 1.261 62.589 61.300 0.047 0.000 1.357 279 I CB -0.336 37.683 38.000 0.031 0.000 1.051 279 I HN 0.156 nan 8.210 nan 0.000 0.409 280 R N 1.362 121.866 120.500 0.006 0.000 2.094 280 R HA -0.192 4.148 4.340 0.001 0.000 0.239 280 R C 2.197 178.492 176.300 -0.010 0.000 1.137 280 R CA 1.821 57.915 56.100 -0.010 0.000 0.943 280 R CB -0.649 29.640 30.300 -0.019 0.000 0.850 280 R HN 0.268 nan 8.270 nan 0.000 0.433 281 L N -0.218 121.013 121.223 0.013 0.000 2.012 281 L HA -0.171 4.169 4.340 0.001 0.000 0.210 281 L C 2.612 179.511 176.870 0.048 0.000 1.073 281 L CA 1.484 56.346 54.840 0.035 0.000 0.748 281 L CB -0.724 41.379 42.059 0.072 0.000 0.891 281 L HN 0.402 nan 8.230 nan 0.000 0.431 282 A N -0.234 122.648 122.820 0.104 0.000 1.940 282 A HA -0.239 4.081 4.320 0.001 0.000 0.219 282 A C 2.147 179.690 177.584 -0.068 0.000 1.176 282 A CA 1.813 53.872 52.037 0.036 0.000 0.631 282 A CB -0.439 18.626 19.000 0.109 0.000 0.814 282 A HN 0.480 nan 8.150 nan 0.000 0.446 283 E N -0.454 119.705 120.200 -0.068 0.000 2.017 283 E HA -0.238 4.112 4.350 0.001 0.000 0.193 283 E C 2.243 178.671 176.600 -0.287 0.000 0.997 283 E CA 1.491 57.810 56.400 -0.135 0.000 0.804 283 E CB -0.252 29.396 29.700 -0.086 0.000 0.757 283 E HN 0.725 nan 8.360 nan 0.000 0.448 284 Q N -0.421 119.255 119.800 -0.208 0.000 2.297 284 Q HA -0.102 4.238 4.340 0.001 0.000 0.208 284 Q C 1.318 177.135 176.000 -0.305 0.000 0.981 284 Q CA 1.109 56.768 55.803 -0.240 0.000 0.876 284 Q CB 0.084 28.762 28.738 -0.101 0.000 0.921 284 Q HN 0.173 nan 8.270 nan 0.000 0.446 285 A N -0.546 122.134 122.820 -0.233 0.000 2.503 285 A HA 0.077 4.397 4.320 0.001 0.000 0.263 285 A C -0.594 176.958 177.584 -0.053 0.000 1.258 285 A CA -0.414 51.560 52.037 -0.105 0.000 0.936 285 A CB -0.012 18.961 19.000 -0.044 0.000 1.070 285 A HN 0.391 nan 8.150 nan 0.000 0.522 286 H N -1.179 117.868 119.070 -0.038 0.000 2.626 286 H HA -0.160 4.397 4.556 0.001 0.000 0.317 286 H C -0.214 175.073 175.328 -0.068 0.000 1.140 286 H CA 1.272 57.295 56.048 -0.042 0.000 1.134 286 H CB -1.566 28.178 29.762 -0.030 0.000 1.486 286 H HN 0.570 nan 8.280 nan 0.000 0.417 287 M N 2.009 121.574 119.600 -0.058 0.000 2.167 287 M HA 0.259 4.739 4.480 0.001 0.000 0.333 287 M C -2.044 174.193 176.300 -0.106 0.000 1.030 287 M CA -1.538 53.683 55.300 -0.132 0.000 0.963 287 M CB 2.028 34.434 32.600 -0.325 0.000 1.589 287 M HN -0.130 nan 8.290 nan 0.000 0.431 288 P HA 0.074 nan 4.420 nan 0.000 0.266 288 P C -1.023 176.266 177.300 -0.018 0.000 1.195 288 P CA -0.147 62.942 63.100 -0.020 0.000 0.768 288 P CB 0.641 32.406 31.700 0.108 0.000 0.838 289 V N 3.794 123.702 119.914 -0.010 0.000 2.495 289 V HA 0.291 4.412 4.120 0.001 0.000 0.298 289 V C 0.345 176.446 176.094 0.012 0.000 1.031 289 V CA -0.535 61.784 62.300 0.032 0.000 0.871 289 V CB 1.503 33.356 31.823 0.050 0.000 0.988 289 V HN 0.546 nan 8.190 nan 0.000 0.432 290 Q N 3.368 123.190 119.800 0.037 0.000 2.257 290 Q HA 0.588 4.929 4.340 0.001 0.000 0.255 290 Q C -1.359 174.635 176.000 -0.011 0.000 0.920 290 Q CA -0.466 55.326 55.803 -0.018 0.000 0.927 290 Q CB 1.913 30.637 28.738 -0.024 0.000 1.229 290 Q HN 0.588 nan 8.270 nan 0.000 0.433 291 V N 4.089 123.990 119.914 -0.021 0.000 2.432 291 V HA 0.649 4.770 4.120 0.001 0.000 0.275 291 V C 0.609 176.869 176.094 0.277 0.000 1.043 291 V CA 0.187 62.590 62.300 0.171 0.000 0.925 291 V CB 0.916 32.947 31.823 0.346 0.000 0.985 291 V HN 0.952 nan 8.190 nan 0.000 0.466 292 G N 2.559 111.526 108.800 0.278 0.000 3.183 292 G HA2 0.916 4.876 3.960 0.001 0.000 0.247 292 G HA3 0.916 4.876 3.960 0.001 0.000 0.247 292 G C -0.258 174.807 174.900 0.274 0.000 1.211 292 G CA -0.120 45.178 45.100 0.330 0.000 0.835 292 G HN 1.148 nan 8.290 nan 0.000 0.604 293 G N -2.201 106.671 108.800 0.120 0.000 2.435 293 G HA2 0.499 4.459 3.960 0.001 0.000 0.296 293 G HA3 0.499 4.459 3.960 0.001 0.000 0.296 293 G C -1.041 173.701 174.900 -0.263 0.000 1.240 293 G CA -0.377 44.669 45.100 -0.091 0.000 0.872 293 G HN 0.421 nan 8.290 nan 0.000 0.480 294 F N -1.344 118.658 119.950 0.087 0.000 2.186 294 F HA 0.599 5.126 4.527 0.001 0.000 0.195 294 F C 1.136 177.064 175.800 0.213 0.000 1.284 294 F CA -0.278 57.801 58.000 0.131 0.000 1.259 294 F CB 0.034 39.146 39.000 0.188 0.000 1.795 294 F HN 0.145 nan 8.300 nan 0.000 0.270 295 L N 0.769 122.273 121.223 0.469 0.000 3.094 295 L HA 0.308 4.648 4.340 0.001 0.000 0.254 295 L C -0.693 176.457 176.870 0.467 0.000 1.298 295 L CA 0.021 55.103 54.840 0.404 0.000 1.050 295 L CB -0.643 41.610 42.059 0.324 0.000 1.420 295 L HN 0.133 nan 8.230 nan 0.000 0.548 296 E N -0.254 120.163 120.200 0.362 0.000 2.418 296 E HA 0.203 4.553 4.350 0.001 0.000 0.261 296 E C 0.843 177.695 176.600 0.420 0.000 1.070 296 E CA 0.172 56.720 56.400 0.246 0.000 0.931 296 E CB 0.504 30.095 29.700 -0.183 0.000 0.954 296 E HN 0.347 nan 8.360 nan 0.000 0.439 297 S N 2.076 117.989 115.700 0.355 0.000 2.633 297 S HA 0.132 4.603 4.470 0.001 0.000 0.257 297 S C 0.994 175.658 174.600 0.107 0.000 1.265 297 S CA -0.447 57.832 58.200 0.132 0.000 0.980 297 S CB 0.696 64.068 63.200 0.287 0.000 1.017 297 S HN 0.536 nan 8.310 nan 0.000 0.577 298 R N -0.569 119.909 120.500 -0.037 0.000 2.200 298 R HA -0.060 4.281 4.340 0.001 0.000 0.234 298 R C 2.100 178.395 176.300 -0.008 0.000 1.127 298 R CA 1.141 57.256 56.100 0.025 0.000 0.989 298 R CB -0.820 29.471 30.300 -0.014 0.000 0.869 298 R HN 0.668 nan 8.270 nan 0.000 0.459 299 L N -0.193 120.985 121.223 -0.074 0.000 2.027 299 L HA -0.039 4.302 4.340 0.001 0.000 0.206 299 L C 2.256 179.101 176.870 -0.043 0.000 1.074 299 L CA 1.766 56.526 54.840 -0.133 0.000 0.745 299 L CB -0.542 41.343 42.059 -0.290 0.000 0.898 299 L HN 0.170 nan 8.230 nan 0.000 0.433 300 G N -0.751 108.039 108.800 -0.016 0.000 2.421 300 G HA2 -0.287 3.673 3.960 0.001 0.000 0.216 300 G HA3 -0.287 3.673 3.960 0.001 0.000 0.216 300 G C 1.284 176.045 174.900 -0.231 0.000 1.171 300 G CA 0.808 45.841 45.100 -0.112 0.000 0.775 300 G HN 0.380 nan 8.290 nan 0.000 0.543 301 F N 1.385 121.248 119.950 -0.145 0.000 2.451 301 F HA 0.039 4.567 4.527 0.001 0.000 0.299 301 F C 2.949 178.518 175.800 -0.385 0.000 1.101 301 F CA 1.304 59.094 58.000 -0.351 0.000 1.436 301 F CB -0.360 38.412 39.000 -0.380 0.000 1.074 301 F HN 0.029 nan 8.300 nan 0.000 0.553 302 T N -0.363 114.156 114.554 -0.057 0.000 2.777 302 T HA -0.159 4.191 4.350 0.001 0.000 0.266 302 T C 2.354 177.102 174.700 0.080 0.000 1.040 302 T CA 1.230 63.309 62.100 -0.036 0.000 1.141 302 T CB -0.488 68.386 68.868 0.011 0.000 0.868 302 T HN 0.295 nan 8.240 nan 0.000 0.444 303 A N 1.563 124.415 122.820 0.052 0.000 1.877 303 A HA 0.134 4.454 4.320 0.001 0.000 0.216 303 A C 2.663 180.272 177.584 0.041 0.000 1.186 303 A CA 1.878 53.961 52.037 0.076 0.000 0.620 303 A CB -1.200 17.805 19.000 0.008 0.000 0.822 303 A HN 0.496 nan 8.150 nan 0.000 0.443 304 A N -0.058 122.715 122.820 -0.077 0.000 1.892 304 A HA 0.066 4.387 4.320 0.001 0.000 0.218 304 A C 2.527 180.126 177.584 0.026 0.000 1.188 304 A CA 2.467 54.467 52.037 -0.062 0.000 0.631 304 A CB -1.121 17.750 19.000 -0.216 0.000 0.822 304 A HN 1.150 nan 8.150 nan 0.000 0.447 305 A N -1.508 121.233 122.820 -0.131 0.000 1.933 305 A HA -0.188 4.133 4.320 0.001 0.000 0.218 305 A C 2.043 179.633 177.584 0.010 0.000 1.175 305 A CA 1.547 53.580 52.037 -0.006 0.000 0.628 305 A CB -0.924 17.982 19.000 -0.156 0.000 0.814 305 A HN 0.687 nan 8.150 nan 0.000 0.444 306 H N -0.803 118.297 119.070 0.049 0.000 2.353 306 H HA -0.086 4.471 4.556 0.001 0.000 0.300 306 H C 2.250 177.649 175.328 0.117 0.000 1.090 306 H CA 1.868 57.987 56.048 0.118 0.000 1.327 306 H CB -0.221 29.614 29.762 0.121 0.000 1.383 306 H HN 0.311 nan 8.280 nan 0.000 0.508 307 V N 1.014 121.051 119.914 0.205 0.000 2.548 307 V HA -0.158 3.962 4.120 0.001 0.000 0.249 307 V C 2.738 178.924 176.094 0.152 0.000 1.055 307 V CA 1.159 63.540 62.300 0.136 0.000 1.065 307 V CB -0.851 31.020 31.823 0.080 0.000 0.681 307 V HN 0.430 nan 8.190 nan 0.000 0.462 308 A N -0.247 122.696 122.820 0.205 0.000 2.076 308 A HA -0.123 4.197 4.320 0.001 0.000 0.220 308 A C 1.936 179.626 177.584 0.178 0.000 1.160 308 A CA 1.426 53.619 52.037 0.259 0.000 0.653 308 A CB -0.480 18.785 19.000 0.442 0.000 0.801 308 A HN 0.554 nan 8.150 nan 0.000 0.455 309 L N -0.489 120.801 121.223 0.111 0.000 2.629 309 L HA 0.077 4.417 4.340 0.001 0.000 0.230 309 L C 1.392 178.315 176.870 0.088 0.000 1.151 309 L CA -0.241 54.629 54.840 0.051 0.000 0.924 309 L CB 0.334 42.355 42.059 -0.064 0.000 1.137 309 L HN 0.175 nan 8.230 nan 0.000 0.457 310 V N -1.812 118.161 119.914 0.098 0.000 3.174 310 V HA 0.047 4.168 4.120 0.001 0.000 0.254 310 V C 0.896 177.022 176.094 0.054 0.000 1.120 310 V CA 0.662 63.011 62.300 0.082 0.000 1.114 310 V CB 0.622 32.486 31.823 0.069 0.000 0.756 310 V HN 0.436 nan 8.190 nan 0.000 0.467 311 S N -1.305 114.425 115.700 0.050 0.000 2.533 311 S HA 0.407 4.877 4.470 0.001 0.000 0.271 311 S C -0.015 174.599 174.600 0.023 0.000 1.143 311 S CA -0.674 57.544 58.200 0.030 0.000 0.891 311 S CB 1.994 65.206 63.200 0.021 0.000 1.105 311 S HN 0.084 nan 8.310 nan 0.000 0.468 312 K N 1.580 121.986 120.400 0.011 0.000 2.486 312 K HA 0.098 4.418 4.320 0.001 0.000 0.194 312 K C 1.690 178.277 176.600 -0.021 0.000 1.033 312 K CA 1.001 57.288 56.287 0.000 0.000 1.004 312 K CB -0.165 32.335 32.500 0.000 0.000 0.798 312 K HN 0.621 nan 8.250 nan 0.000 0.495 313 T N 0.043 114.584 114.554 -0.020 0.000 3.055 313 T HA 0.122 4.473 4.350 0.001 0.000 0.265 313 T C 0.393 175.053 174.700 -0.067 0.000 1.111 313 T CA 0.199 62.275 62.100 -0.039 0.000 1.118 313 T CB -0.004 68.847 68.868 -0.029 0.000 0.909 313 T HN 0.036 nan 8.240 nan 0.000 0.501 314 I N 1.805 122.344 120.570 -0.051 0.000 2.416 314 I HA 0.184 4.355 4.170 0.001 0.000 0.288 314 I C 1.123 177.120 176.117 -0.199 0.000 1.051 314 I CA -0.504 60.737 61.300 -0.098 0.000 1.375 314 I CB 0.938 38.937 38.000 -0.002 0.000 1.407 314 I HN 0.366 nan 8.210 nan 0.000 0.516 315 C N 3.305 122.325 119.300 -0.467 0.000 4.150 315 C HA 0.354 4.815 4.460 0.001 0.000 0.330 315 C C -0.289 174.110 174.990 -0.984 0.000 1.905 315 C CA -0.575 58.082 59.018 -0.601 0.000 1.724 315 C CB -1.224 26.183 27.740 -0.555 0.000 3.096 315 C HN 0.573 nan 8.230 nan 0.000 0.601 316 Y N 0.298 120.131 120.300 -0.779 0.000 2.485 316 Y HA 0.736 5.286 4.550 0.001 0.000 0.345 316 Y C -0.586 174.662 175.900 -1.087 0.000 0.998 316 Y CA -1.057 56.649 58.100 -0.657 0.000 1.059 316 Y CB 1.075 39.418 38.460 -0.195 0.000 1.234 316 Y HN 0.192 nan 8.280 nan 0.000 0.461 317 Y N 0.271 120.526 120.300 -0.075 0.000 2.433 317 Y HA 0.379 4.929 4.550 0.001 0.000 0.337 317 Y C -1.015 174.623 175.900 -0.437 0.000 1.026 317 Y CA -1.369 56.447 58.100 -0.473 0.000 1.037 317 Y CB 1.944 39.952 38.460 -0.754 0.000 1.245 317 Y HN 0.485 nan 8.280 nan 0.000 0.443 318 D N 2.722 122.937 120.400 -0.308 0.000 2.432 318 D HA 0.336 4.977 4.640 0.001 0.000 0.265 318 D C -1.225 175.163 176.300 0.147 0.000 1.160 318 D CA -0.318 53.636 54.000 -0.077 0.000 0.911 318 D CB 0.099 40.906 40.800 0.012 0.000 1.052 318 D HN 0.315 nan 8.370 nan 0.000 0.508 319 F N 1.581 121.466 119.950 -0.108 0.000 2.881 319 F HA 0.178 4.706 4.527 0.001 0.000 0.343 319 F C 1.306 176.757 175.800 -0.582 0.000 1.233 319 F CA -0.853 56.863 58.000 -0.473 0.000 1.262 319 F CB 0.263 39.135 39.000 -0.214 0.000 0.980 319 F HN 0.277 nan 8.300 nan 0.000 0.506 320 D N -1.430 118.764 120.400 -0.342 0.000 2.213 320 D HA -0.118 4.522 4.640 0.001 0.000 0.205 320 D C 1.681 177.649 176.300 -0.553 0.000 0.961 320 D CA 1.305 55.040 54.000 -0.441 0.000 0.853 320 D CB -0.963 39.421 40.800 -0.694 0.000 0.967 320 D HN 0.260 nan 8.370 nan 0.000 0.496 321 T N -0.523 113.717 114.554 -0.523 0.000 2.778 321 T HA -0.113 4.237 4.350 0.001 0.000 0.269 321 T C -0.794 173.702 174.700 -0.339 0.000 1.050 321 T CA 1.094 62.971 62.100 -0.372 0.000 1.137 321 T CB -1.596 67.161 68.868 -0.186 0.000 0.860 321 T HN 0.138 nan 8.240 nan 0.000 0.468 322 P HA 0.021 nan 4.420 nan 0.000 0.218 322 P C 1.464 178.382 177.300 -0.637 0.000 1.148 322 P CA 0.816 63.382 63.100 -0.891 0.000 0.822 322 P CB -0.367 30.963 31.700 -0.616 0.000 0.784 323 L N -2.212 118.731 121.223 -0.466 0.000 2.456 323 L HA -0.033 4.308 4.340 0.001 0.000 0.224 323 L C 2.084 178.939 176.870 -0.024 0.000 1.148 323 L CA 0.985 55.676 54.840 -0.247 0.000 0.825 323 L CB -0.845 41.139 42.059 -0.126 0.000 0.937 323 L HN 0.042 nan 8.230 nan 0.000 0.450 324 M N -1.385 118.216 119.600 0.002 0.000 2.502 324 M HA 0.102 4.583 4.480 0.001 0.000 0.243 324 M C -0.102 176.359 176.300 0.268 0.000 1.130 324 M CA 0.092 55.474 55.300 0.136 0.000 1.055 324 M CB 0.198 32.843 32.600 0.075 0.000 1.457 324 M HN -0.063 nan 8.290 nan 0.000 0.488 325 F N 1.492 121.420 119.950 -0.036 0.000 2.518 325 F HA 0.039 4.566 4.527 0.001 0.000 0.359 325 F C 1.622 177.419 175.800 -0.005 0.000 1.118 325 F CA -0.321 57.671 58.000 -0.013 0.000 1.287 325 F CB 0.216 39.207 39.000 -0.015 0.000 1.132 325 F HN 0.081 nan 8.300 nan 0.000 0.587 326 E N 1.038 121.316 120.200 0.130 0.000 2.204 326 E HA 0.119 4.469 4.350 0.001 0.000 0.194 326 E C -0.186 176.471 176.600 0.095 0.000 0.989 326 E CA 0.796 57.245 56.400 0.082 0.000 0.824 326 E CB 0.247 29.970 29.700 0.038 0.000 0.756 326 E HN 0.559 nan 8.360 nan 0.000 0.477 327 A N 0.626 123.527 122.820 0.135 0.000 2.540 327 A HA 0.245 4.565 4.320 0.001 0.000 0.297 327 A C -1.743 175.926 177.584 0.142 0.000 1.056 327 A CA -0.791 51.309 52.037 0.105 0.000 0.700 327 A CB 1.531 20.573 19.000 0.071 0.000 1.280 327 A HN -0.010 nan 8.150 nan 0.000 0.398 328 D N 3.321 123.756 120.400 0.059 0.000 2.396 328 D HA 0.454 5.094 4.640 0.001 0.000 0.225 328 D C -1.542 174.714 176.300 -0.073 0.000 1.121 328 D CA -1.504 52.504 54.000 0.013 0.000 0.853 328 D CB 1.341 42.118 40.800 -0.039 0.000 1.043 328 D HN 0.255 nan 8.370 nan 0.000 0.500 329 P HA 0.080 nan 4.420 nan 0.000 0.261 329 P C 0.088 177.261 177.300 -0.211 0.000 1.268 329 P CA -0.167 62.694 63.100 -0.397 0.000 0.833 329 P CB 0.540 31.571 31.700 -1.115 0.000 1.231 330 V N 1.487 121.299 119.914 -0.169 0.000 2.649 330 V HA 0.237 4.358 4.120 0.001 0.000 0.292 330 V C 0.800 176.769 176.094 -0.208 0.000 1.055 330 V CA -0.484 61.652 62.300 -0.274 0.000 1.023 330 V CB 1.230 32.885 31.823 -0.279 0.000 0.992 330 V HN 0.034 nan 8.190 nan 0.000 0.480 331 R N 2.700 123.048 120.500 -0.253 0.000 2.338 331 R HA 0.604 4.945 4.340 0.001 0.000 0.317 331 R C 0.601 176.792 176.300 -0.181 0.000 0.968 331 R CA 0.734 56.732 56.100 -0.170 0.000 0.849 331 R CB 1.015 31.233 30.300 -0.138 0.000 1.128 331 R HN 1.080 nan 8.270 nan 0.000 0.448 332 G N 2.601 111.331 108.800 -0.117 0.000 2.528 332 G HA2 0.032 3.992 3.960 0.001 0.000 0.262 332 G HA3 0.032 3.992 3.960 0.001 0.000 0.262 332 G C 0.367 175.209 174.900 -0.097 0.000 1.200 332 G CA -0.345 44.698 45.100 -0.095 0.000 0.951 332 G HN 1.535 nan 8.290 nan 0.000 0.566 333 G N -1.111 107.640 108.800 -0.082 0.000 2.796 333 G HA2 0.248 4.208 3.960 0.001 0.000 0.226 333 G HA3 0.248 4.208 3.960 0.001 0.000 0.226 333 G C 0.558 175.418 174.900 -0.066 0.000 1.381 333 G CA 0.747 45.805 45.100 -0.070 0.000 0.867 333 G HN 2.476 nan 8.290 nan 0.000 0.552 334 I N -1.829 118.688 120.570 -0.089 0.000 2.815 334 I HA 0.501 4.671 4.170 0.001 0.000 0.291 334 I C 0.873 176.928 176.117 -0.104 0.000 1.209 334 I CA -0.459 60.755 61.300 -0.143 0.000 1.431 334 I CB 0.843 38.704 38.000 -0.232 0.000 1.351 334 I HN 1.112 nan 8.210 nan 0.000 0.585 335 V N 6.919 126.759 119.914 -0.123 0.000 2.513 335 V HA 0.445 4.565 4.120 0.001 0.000 0.299 335 V C -0.926 175.113 176.094 -0.092 0.000 1.035 335 V CA -0.560 61.721 62.300 -0.032 0.000 0.889 335 V CB 1.391 33.203 31.823 -0.018 0.000 0.988 335 V HN 0.649 nan 8.190 nan 0.000 0.440 336 Y N 5.442 125.723 120.300 -0.032 0.000 2.365 336 Y HA 0.462 5.013 4.550 0.001 0.000 0.340 336 Y C 0.881 176.760 175.900 -0.036 0.000 1.016 336 Y CA 0.019 58.111 58.100 -0.013 0.000 1.196 336 Y CB 1.031 39.505 38.460 0.023 0.000 1.167 336 Y HN 0.691 nan 8.280 nan 0.000 0.509 337 Q N 1.893 121.716 119.800 0.038 0.000 2.239 337 Q HA 0.300 4.640 4.340 0.001 0.000 0.193 337 Q C -0.538 175.433 176.000 -0.048 0.000 1.004 337 Q CA -1.201 54.594 55.803 -0.012 0.000 1.040 337 Q CB 0.867 29.577 28.738 -0.046 0.000 1.149 337 Q HN 0.583 nan 8.270 nan 0.000 0.535 338 Q N 0.262 120.012 119.800 -0.083 0.000 2.394 338 Q HA 0.213 4.553 4.340 0.001 0.000 0.248 338 Q C -0.556 175.350 176.000 -0.157 0.000 0.992 338 Q CA -0.097 55.621 55.803 -0.142 0.000 0.888 338 Q CB 0.596 29.265 28.738 -0.114 0.000 1.257 338 Q HN 0.547 nan 8.270 nan 0.000 0.462 339 R N 0.036 120.389 120.500 -0.245 0.000 3.963 339 R HA -0.195 4.145 4.340 0.001 0.000 0.394 339 R C 0.728 176.947 176.300 -0.135 0.000 1.131 339 R CA 0.393 56.378 56.100 -0.191 0.000 1.059 339 R CB -2.347 27.899 30.300 -0.090 0.000 1.614 339 R HN 1.236 nan 8.270 nan 0.000 0.546 340 G N 0.454 109.138 108.800 -0.193 0.000 2.160 340 G HA2 -0.316 3.644 3.960 0.001 0.000 0.251 340 G HA3 -0.316 3.644 3.960 0.001 0.000 0.251 340 G C 0.247 175.199 174.900 0.087 0.000 1.008 340 G CA 0.402 45.585 45.100 0.138 0.000 0.724 340 G HN 0.405 nan 8.290 nan 0.000 0.514 341 I N 1.239 121.798 120.570 -0.018 0.000 2.496 341 I HA 0.243 4.414 4.170 0.001 0.000 0.285 341 I C 0.649 176.693 176.117 -0.122 0.000 1.080 341 I CA -0.433 60.823 61.300 -0.075 0.000 1.404 341 I CB 0.702 38.653 38.000 -0.082 0.000 1.403 341 I HN -0.064 nan 8.210 nan 0.000 0.539 342 I N 6.098 126.554 120.570 -0.190 0.000 2.377 342 I HA 0.315 4.485 4.170 0.001 0.000 0.293 342 I C 0.077 176.057 176.117 -0.228 0.000 0.987 342 I CA -0.348 60.794 61.300 -0.264 0.000 1.185 342 I CB 1.443 39.282 38.000 -0.267 0.000 1.341 342 I HN 0.645 nan 8.210 nan 0.000 0.455 343 E N 4.905 124.977 120.200 -0.212 0.000 2.171 343 E HA 0.486 4.836 4.350 0.001 0.000 0.271 343 E C -1.332 175.154 176.600 -0.190 0.000 0.916 343 E CA -0.602 55.691 56.400 -0.178 0.000 0.774 343 E CB 2.079 31.703 29.700 -0.126 0.000 1.128 343 E HN 0.339 nan 8.360 nan 0.000 0.403 344 V N 6.024 125.809 119.914 -0.215 0.000 2.465 344 V HA 0.275 4.395 4.120 0.001 0.000 0.279 344 V C -2.084 173.937 176.094 -0.122 0.000 1.045 344 V CA -1.837 60.312 62.300 -0.252 0.000 0.938 344 V CB 1.090 32.672 31.823 -0.402 0.000 0.986 344 V HN 0.750 nan 8.190 nan 0.000 0.467 345 P HA 0.066 nan 4.420 nan 0.000 0.266 345 P C 0.252 177.665 177.300 0.189 0.000 1.193 345 P CA 0.226 63.363 63.100 0.062 0.000 0.770 345 P CB 0.801 32.565 31.700 0.107 0.000 0.836 346 E N -0.228 120.064 120.200 0.153 0.000 2.511 346 E HA 0.025 4.376 4.350 0.001 0.000 0.209 346 E C 0.260 176.922 176.600 0.103 0.000 0.986 346 E CA -0.022 56.491 56.400 0.188 0.000 0.974 346 E CB 0.185 29.969 29.700 0.141 0.000 1.030 346 E HN 0.574 nan 8.360 nan 0.000 0.490 347 T N -1.319 113.280 114.554 0.076 0.000 2.813 347 T HA 0.475 4.826 4.350 0.001 0.000 0.297 347 T C 0.620 175.331 174.700 0.018 0.000 1.036 347 T CA -0.368 61.753 62.100 0.035 0.000 1.044 347 T CB 1.353 70.234 68.868 0.021 0.000 0.993 347 T HN 0.107 nan 8.240 nan 0.000 0.535 348 A N 1.327 124.142 122.820 -0.007 0.000 2.498 348 A HA 0.584 4.904 4.320 0.001 0.000 0.239 348 A C 1.363 178.924 177.584 -0.039 0.000 1.068 348 A CA 0.352 52.371 52.037 -0.030 0.000 0.766 348 A CB -1.331 17.654 19.000 -0.026 0.000 1.003 348 A HN 2.384 nan 8.150 nan 0.000 0.497 349 G N -0.045 108.707 108.800 -0.080 0.000 2.584 349 G HA2 -0.175 3.786 3.960 0.001 0.000 0.229 349 G HA3 -0.175 3.786 3.960 0.001 0.000 0.229 349 G C 0.792 175.607 174.900 -0.142 0.000 1.320 349 G CA 0.080 45.120 45.100 -0.101 0.000 0.891 349 G HN 1.484 nan 8.290 nan 0.000 0.573 350 L N 1.128 122.287 121.223 -0.105 0.000 2.083 350 L HA 0.213 4.553 4.340 0.001 0.000 0.209 350 L C 2.373 179.253 176.870 0.018 0.000 1.083 350 L CA 2.346 57.117 54.840 -0.115 0.000 0.752 350 L CB -0.778 41.269 42.059 -0.020 0.000 0.899 350 L HN 2.532 nan 8.230 nan 0.000 0.433 351 G N -0.481 108.328 108.800 0.015 0.000 2.160 351 G HA2 -0.169 3.791 3.960 0.001 0.000 0.244 351 G HA3 -0.169 3.791 3.960 0.001 0.000 0.244 351 G C 0.042 174.935 174.900 -0.012 0.000 1.022 351 G CA 0.331 45.456 45.100 0.042 0.000 0.741 351 G HN 0.875 nan 8.290 nan 0.000 0.508 352 A N -1.797 120.974 122.820 -0.081 0.000 2.609 352 A HA 1.120 5.440 4.320 0.001 0.000 0.291 352 A C 0.327 177.675 177.584 -0.395 0.000 1.096 352 A CA 0.208 52.121 52.037 -0.206 0.000 0.684 352 A CB 1.374 20.253 19.000 -0.203 0.000 1.282 352 A HN 2.036 nan 8.150 nan 0.000 0.412 353 G N -1.146 107.299 108.800 -0.592 0.000 2.650 353 G HA2 0.577 4.537 3.960 0.001 0.000 0.310 353 G HA3 0.577 4.537 3.960 0.001 0.000 0.310 353 G C -1.989 172.368 174.900 -0.905 0.000 1.270 353 G CA -0.442 44.025 45.100 -1.055 0.000 0.810 353 G HN 0.646 nan 8.290 nan 0.000 0.493 354 Y N -0.002 120.006 120.300 -0.487 0.000 2.446 354 Y HA 0.612 5.162 4.550 0.001 0.000 0.338 354 Y C 0.707 176.557 175.900 -0.082 0.000 1.055 354 Y CA -0.643 57.344 58.100 -0.189 0.000 1.101 354 Y CB 1.984 40.424 38.460 -0.033 0.000 1.221 354 Y HN 0.494 nan 8.280 nan 0.000 0.460 355 Q N 2.585 122.441 119.800 0.093 0.000 2.394 355 Q HA -0.018 4.323 4.340 0.001 0.000 0.303 355 Q C -0.503 175.584 176.000 0.145 0.000 1.117 355 Q CA 0.071 55.921 55.803 0.077 0.000 0.966 355 Q CB 0.417 29.183 28.738 0.046 0.000 1.275 355 Q HN 0.550 nan 8.270 nan 0.000 0.429 356 K N 1.788 122.248 120.400 0.100 0.000 2.484 356 K HA 0.016 4.337 4.320 0.001 0.000 0.280 356 K C -0.239 176.432 176.600 0.117 0.000 1.013 356 K CA 0.496 56.843 56.287 0.101 0.000 1.029 356 K CB 0.152 32.694 32.500 0.070 0.000 0.902 356 K HN 0.785 nan 8.250 nan 0.000 0.481 357 D N -0.023 120.443 120.400 0.109 0.000 3.018 357 D HA -0.362 4.279 4.640 0.001 0.000 0.224 357 D C 0.209 176.572 176.300 0.105 0.000 1.185 357 D CA 1.654 55.707 54.000 0.087 0.000 0.858 357 D CB -1.826 39.012 40.800 0.065 0.000 1.112 357 D HN 0.804 nan 8.370 nan 0.000 0.415 358 Y N 0.550 120.866 120.300 0.027 0.000 2.184 358 Y HA 0.098 4.648 4.550 0.001 0.000 0.290 358 Y C 2.008 177.892 175.900 -0.026 0.000 1.129 358 Y CA 1.606 59.714 58.100 0.013 0.000 1.144 358 Y CB -0.369 38.111 38.460 0.033 0.000 0.995 358 Y HN 0.194 nan 8.280 nan 0.000 0.513 359 L N 0.231 121.366 121.223 -0.147 0.000 2.079 359 L HA -0.249 4.092 4.340 0.001 0.000 0.210 359 L C 2.691 179.501 176.870 -0.101 0.000 1.081 359 L CA 1.835 56.485 54.840 -0.317 0.000 0.752 359 L CB -0.952 40.927 42.059 -0.301 0.000 0.896 359 L HN 0.427 nan 8.230 nan 0.000 0.433 360 S N -0.508 115.183 115.700 -0.016 0.000 2.447 360 S HA -0.079 4.391 4.470 0.001 0.000 0.233 360 S C 1.810 176.401 174.600 -0.015 0.000 1.006 360 S CA 0.818 59.038 58.200 0.033 0.000 0.957 360 S CB -0.558 62.668 63.200 0.044 0.000 0.773 360 S HN 0.436 nan 8.310 nan 0.000 0.507 361 G N 0.482 109.230 108.800 -0.087 0.000 2.985 361 G HA2 0.378 4.338 3.960 0.001 0.000 0.209 361 G HA3 0.378 4.338 3.960 0.001 0.000 0.209 361 G C 0.081 174.900 174.900 -0.135 0.000 1.165 361 G CA -0.232 44.809 45.100 -0.098 0.000 0.776 361 G HN 0.362 nan 8.290 nan 0.000 0.541 362 L N 0.496 121.631 121.223 -0.147 0.000 2.357 362 L HA 0.334 4.675 4.340 0.001 0.000 0.273 362 L C 0.477 177.325 176.870 -0.038 0.000 1.080 362 L CA -1.208 53.557 54.840 -0.125 0.000 0.803 362 L CB 1.696 43.674 42.059 -0.135 0.000 1.174 362 L HN 0.168 nan 8.230 nan 0.000 0.443 363 E N 4.338 124.486 120.200 -0.086 0.000 2.415 363 E HA 0.137 4.487 4.350 0.001 0.000 0.260 363 E C -0.669 175.900 176.600 -0.051 0.000 1.016 363 E CA 0.052 56.387 56.400 -0.108 0.000 0.924 363 E CB 0.416 29.985 29.700 -0.219 0.000 0.961 363 E HN 0.546 nan 8.360 nan 0.000 0.459 364 K N 4.737 125.140 120.400 0.004 0.000 2.509 364 K HA 0.536 4.857 4.320 0.001 0.000 0.266 364 K C -1.424 175.224 176.600 0.079 0.000 0.987 364 K CA -0.887 55.408 56.287 0.013 0.000 0.868 364 K CB 1.620 33.962 32.500 -0.265 0.000 1.421 364 K HN 0.560 nan 8.250 nan 0.000 0.444 365 I N 0.317 120.886 120.570 -0.002 0.000 3.145 365 I HA 0.554 4.724 4.170 0.001 0.000 0.313 365 I C -1.661 174.341 176.117 -0.191 0.000 1.122 365 I CA -0.945 60.308 61.300 -0.078 0.000 0.987 365 I CB 2.359 40.288 38.000 -0.118 0.000 1.236 365 I HN 0.904 nan 8.210 nan 0.000 0.453 366 C N 6.515 125.730 119.300 -0.143 0.000 2.551 366 C HA 0.566 5.027 4.460 0.001 0.000 0.332 366 C C -1.202 173.730 174.990 -0.095 0.000 1.139 366 C CA -0.614 58.325 59.018 -0.131 0.000 1.328 366 C CB 0.627 28.300 27.740 -0.113 0.000 1.903 366 C HN 0.479 nan 8.230 nan 0.000 0.459 367 I N 6.475 126.998 120.570 -0.077 0.000 2.307 367 I HA 0.454 4.624 4.170 0.001 0.000 0.289 367 I C 0.383 176.479 176.117 -0.036 0.000 1.021 367 I CA 0.451 61.721 61.300 -0.049 0.000 1.224 367 I CB -0.111 37.871 38.000 -0.029 0.000 1.376 367 I HN 0.959 nan 8.210 nan 0.000 0.470 368 N N 0.000 118.678 118.700 -0.037 0.000 1.763 368 N HA 0.000 4.740 4.740 0.001 0.000 0.220 368 N CA 0.000 53.028 53.050 -0.036 0.000 0.885 368 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667