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 3c4j_1_A DATA FIRST_RESID -1 DATA SEQUENCE LQMIDVHQLK KSFGSLEVLK GINVHIREGE VVVVIGPSGS GKSTFLRCLN DATA SEQUENCE LLEDFDEGEI IIDGINLKAK DTNLNKVREE VGMVFQRFNL FPHMTVLNNI DATA SEQUENCE TLAPMKVRKW PREKAEAKAM ELLDKVGLKD KAHAYPDSLS GGQAQRVAIA DATA SEQUENCE RALAMEPKIM LFDEPTSALD PEMVGEVLSV MKQLANEGMT MVVVTHEMGF DATA SEQUENCE AREVGDRVLF MDGGYIIEEG KPEDLFDRPQ HERTKAFLSK VF 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.906 176.870 0.060 0.000 1.165 -1 L CA 0.000 54.857 54.840 0.029 0.000 0.813 -1 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 0 Q N 1.063 120.889 119.800 0.044 0.000 1.889 0 Q HA -0.078 4.121 4.340 -0.236 0.000 0.211 0 Q C 1.907 177.931 176.000 0.040 0.000 0.988 0 Q CA 2.406 58.230 55.803 0.036 0.000 0.861 0 Q CB -0.027 28.727 28.738 0.026 0.000 0.922 0 Q HN 0.561 nan 8.270 nan 0.000 0.425 1 M N -0.715 118.908 119.600 0.039 0.000 2.062 1 M HA 0.152 4.490 4.480 -0.236 0.000 0.259 1 M C -0.082 176.233 176.300 0.025 0.000 1.076 1 M CA 1.504 56.822 55.300 0.029 0.000 1.122 1 M CB 0.097 32.712 32.600 0.025 0.000 1.312 1 M HN 0.198 nan 8.290 nan 0.000 0.412 2 I N -0.087 120.502 120.570 0.031 0.000 2.474 2 I HA 0.284 4.312 4.170 -0.236 0.000 0.294 2 I C -1.275 174.869 176.117 0.046 0.000 1.005 2 I CA -0.676 60.635 61.300 0.017 0.000 1.113 2 I CB 1.824 39.819 38.000 -0.008 0.000 1.289 2 I HN 0.066 nan 8.210 nan 0.000 0.436 3 D N 4.875 125.298 120.400 0.038 0.000 2.575 3 D HA 0.533 5.031 4.640 -0.236 0.000 0.250 3 D C -1.443 174.861 176.300 0.007 0.000 1.279 3 D CA -0.106 53.946 54.000 0.085 0.000 0.925 3 D CB 1.910 42.805 40.800 0.159 0.000 1.261 3 D HN 0.090 nan 8.370 nan 0.000 0.567 4 V N 3.471 123.309 119.914 -0.127 0.000 2.531 4 V HA 0.433 4.412 4.120 -0.236 0.000 0.301 4 V C -0.891 175.156 176.094 -0.079 0.000 1.034 4 V CA -0.754 61.485 62.300 -0.102 0.000 0.865 4 V CB 1.692 33.483 31.823 -0.053 0.000 0.995 4 V HN 0.598 nan 8.190 nan 0.000 0.424 5 H N 3.361 122.394 119.070 -0.061 0.000 2.658 5 H HA 0.466 4.880 4.556 -0.236 0.000 0.337 5 H C 0.135 175.456 175.328 -0.012 0.000 1.009 5 H CA -0.429 55.621 56.048 0.003 0.000 1.231 5 H CB 1.346 31.154 29.762 0.077 0.000 1.508 5 H HN 0.655 nan 8.280 nan 0.000 0.517 6 Q N 2.921 122.468 119.800 -0.422 0.000 2.406 6 Q HA -0.181 4.018 4.340 -0.236 0.000 0.339 6 Q C -0.936 175.001 176.000 -0.105 0.000 1.337 6 Q CA 0.237 55.882 55.803 -0.264 0.000 0.985 6 Q CB -0.903 27.677 28.738 -0.262 0.000 1.216 6 Q HN 0.635 nan 8.270 nan 0.000 0.415 7 L N 1.154 122.305 121.223 -0.119 0.000 2.477 7 L HA 0.109 4.307 4.340 -0.236 0.000 0.272 7 L C -0.003 176.824 176.870 -0.073 0.000 1.157 7 L CA 1.131 55.905 54.840 -0.110 0.000 0.889 7 L CB 0.223 42.194 42.059 -0.147 0.000 1.158 7 L HN 0.289 nan 8.230 nan 0.000 0.473 8 K N 4.662 125.055 120.400 -0.012 0.000 2.378 8 K HA 0.488 4.667 4.320 -0.236 0.000 0.252 8 K C -1.259 175.342 176.600 0.002 0.000 0.931 8 K CA -0.958 55.315 56.287 -0.023 0.000 0.794 8 K CB 2.751 35.240 32.500 -0.017 0.000 1.181 8 K HN 0.256 nan 8.250 nan 0.000 0.425 9 K N 0.859 121.222 120.400 -0.062 0.000 2.513 9 K HA 0.411 4.590 4.320 -0.236 0.000 0.251 9 K C -1.569 174.905 176.600 -0.211 0.000 0.939 9 K CA -0.328 55.880 56.287 -0.132 0.000 0.793 9 K CB 2.024 34.448 32.500 -0.127 0.000 1.241 9 K HN 0.502 nan 8.250 nan 0.000 0.431 10 S N 2.883 118.404 115.700 -0.298 0.000 2.542 10 S HA 0.612 4.941 4.470 -0.236 0.000 0.293 10 S C -1.391 172.944 174.600 -0.441 0.000 1.089 10 S CA -0.577 57.473 58.200 -0.249 0.000 0.961 10 S CB 0.547 63.678 63.200 -0.115 0.000 1.062 10 S HN 0.431 nan 8.310 nan 0.000 0.483 11 F N 2.448 122.396 119.950 -0.002 0.000 2.363 11 F HA 0.574 4.958 4.527 -0.237 0.000 0.366 11 F C 1.152 176.949 175.800 -0.004 0.000 1.083 11 F CA 0.209 58.208 58.000 -0.001 0.000 1.176 11 F CB 0.622 39.621 39.000 -0.001 0.000 1.432 11 F HN 0.949 nan 8.300 nan 0.000 0.482 12 G N 1.377 110.241 108.800 0.107 0.000 2.552 12 G HA2 -0.316 3.502 3.960 -0.236 0.000 0.267 12 G HA3 -0.316 3.502 3.960 -0.236 0.000 0.267 12 G C 0.908 175.830 174.900 0.037 0.000 1.174 12 G CA 0.170 45.310 45.100 0.066 0.000 0.955 12 G HN 0.466 nan 8.290 nan 0.000 0.546 13 S N 0.121 115.844 115.700 0.038 0.000 2.605 13 S HA 0.415 4.744 4.470 -0.236 0.000 0.217 13 S C 0.682 175.298 174.600 0.028 0.000 0.958 13 S CA 0.007 58.221 58.200 0.024 0.000 0.919 13 S CB -0.288 62.924 63.200 0.021 0.000 0.780 13 S HN 0.494 nan 8.310 nan 0.000 0.507 14 L N 3.039 124.293 121.223 0.052 0.000 2.270 14 L HA 0.427 4.626 4.340 -0.236 0.000 0.286 14 L C 0.098 176.993 176.870 0.042 0.000 1.059 14 L CA 0.147 55.023 54.840 0.060 0.000 0.839 14 L CB 0.807 42.930 42.059 0.107 0.000 1.221 14 L HN 0.250 nan 8.230 nan 0.000 0.431 15 E N 2.858 123.057 120.200 -0.002 0.000 2.166 15 E HA 0.111 4.320 4.350 -0.236 0.000 0.279 15 E C 0.376 176.942 176.600 -0.055 0.000 1.095 15 E CA -0.242 56.131 56.400 -0.045 0.000 0.888 15 E CB 1.269 30.930 29.700 -0.065 0.000 1.041 15 E HN 0.518 nan 8.360 nan 0.000 0.414 16 V N 5.319 125.208 119.914 -0.041 0.000 2.672 16 V HA 0.078 4.057 4.120 -0.236 0.000 0.242 16 V C 0.551 176.589 176.094 -0.094 0.000 1.059 16 V CA 0.497 62.793 62.300 -0.007 0.000 1.081 16 V CB 0.196 32.114 31.823 0.157 0.000 0.752 16 V HN 0.576 nan 8.190 nan 0.000 0.472 17 L N 0.340 121.492 121.223 -0.118 0.000 2.341 17 L HA 0.486 4.684 4.340 -0.236 0.000 0.278 17 L C 0.202 176.940 176.870 -0.220 0.000 1.005 17 L CA -0.205 54.529 54.840 -0.176 0.000 0.818 17 L CB 1.868 43.865 42.059 -0.103 0.000 1.259 17 L HN 0.007 nan 8.230 nan 0.000 0.418 18 K N 1.625 121.817 120.400 -0.347 0.000 2.506 18 K HA 0.366 4.544 4.320 -0.236 0.000 0.204 18 K C 0.229 176.753 176.600 -0.128 0.000 1.045 18 K CA -0.090 55.995 56.287 -0.338 0.000 1.074 18 K CB 1.293 33.345 32.500 -0.747 0.000 0.842 18 K HN 0.872 nan 8.250 nan 0.000 0.514 19 G N 1.955 110.690 108.800 -0.108 0.000 2.565 19 G HA2 -0.063 3.756 3.960 -0.236 0.000 0.229 19 G HA3 -0.063 3.756 3.960 -0.236 0.000 0.229 19 G C -0.590 174.260 174.900 -0.085 0.000 1.242 19 G CA -0.895 44.175 45.100 -0.050 0.000 1.055 19 G HN 0.101 nan 8.290 nan 0.000 0.604 20 I N 1.467 121.942 120.570 -0.157 0.000 2.371 20 I HA 0.253 4.281 4.170 -0.236 0.000 0.290 20 I C -0.253 175.734 176.117 -0.215 0.000 1.028 20 I CA -0.506 60.659 61.300 -0.225 0.000 1.345 20 I CB 0.967 38.758 38.000 -0.348 0.000 1.407 20 I HN 0.187 nan 8.210 nan 0.000 0.501 21 N N 6.559 125.132 118.700 -0.210 0.000 2.442 21 N HA 0.491 5.090 4.740 -0.236 0.000 0.274 21 N C -1.367 173.992 175.510 -0.251 0.000 1.002 21 N CA -0.206 52.717 53.050 -0.213 0.000 0.910 21 N CB 2.994 41.415 38.487 -0.111 0.000 1.244 21 N HN 0.269 nan 8.380 nan 0.000 0.492 22 V N 2.988 122.649 119.914 -0.421 0.000 2.969 22 V HA 0.406 4.384 4.120 -0.236 0.000 0.304 22 V C -1.808 173.946 176.094 -0.566 0.000 1.192 22 V CA -0.576 61.520 62.300 -0.340 0.000 0.962 22 V CB 2.122 33.861 31.823 -0.140 0.000 1.045 22 V HN 0.766 nan 8.190 nan 0.000 0.428 23 H N 6.186 125.282 119.070 0.044 0.000 2.970 23 H HA 0.577 4.992 4.556 -0.236 0.000 0.315 23 H C -0.516 174.834 175.328 0.037 0.000 0.992 23 H CA -0.595 55.478 56.048 0.042 0.000 1.363 23 H CB 1.224 31.007 29.762 0.036 0.000 1.532 23 H HN 0.509 nan 8.280 nan 0.000 0.514 24 I N 2.963 123.597 120.570 0.108 0.000 2.331 24 I HA 0.301 4.330 4.170 -0.236 0.000 0.292 24 I C 0.476 176.634 176.117 0.068 0.000 0.998 24 I CA -0.747 60.599 61.300 0.076 0.000 1.267 24 I CB 0.811 38.846 38.000 0.058 0.000 1.386 24 I HN 0.434 nan 8.210 nan 0.000 0.476 25 R N 3.565 124.098 120.500 0.056 0.000 2.615 25 R HA 0.180 4.378 4.340 -0.236 0.000 0.270 25 R C 0.214 176.535 176.300 0.035 0.000 1.081 25 R CA -0.582 55.544 56.100 0.042 0.000 1.154 25 R CB 0.701 31.020 30.300 0.032 0.000 1.063 25 R HN 0.614 nan 8.270 nan 0.000 0.519 26 E N 0.095 120.312 120.200 0.029 0.000 2.415 26 E HA 0.075 4.283 4.350 -0.236 0.000 0.263 26 E C 0.474 177.089 176.600 0.025 0.000 0.995 26 E CA 0.931 57.347 56.400 0.026 0.000 0.915 26 E CB 0.229 29.942 29.700 0.022 0.000 0.951 26 E HN 0.737 nan 8.360 nan 0.000 0.449 27 G N 3.725 112.542 108.800 0.028 0.000 2.184 27 G HA2 -0.353 3.466 3.960 -0.236 0.000 0.264 27 G HA3 -0.353 3.466 3.960 -0.236 0.000 0.264 27 G C 0.162 175.077 174.900 0.026 0.000 0.975 27 G CA 0.548 45.664 45.100 0.027 0.000 0.642 27 G HN 0.638 nan 8.290 nan 0.000 0.536 28 E N 0.111 120.329 120.200 0.029 0.000 2.313 28 E HA 0.489 4.698 4.350 -0.236 0.000 0.276 28 E C -0.115 176.508 176.600 0.038 0.000 1.031 28 E CA -0.595 55.821 56.400 0.027 0.000 0.857 28 E CB 1.024 30.742 29.700 0.030 0.000 1.040 28 E HN 0.117 nan 8.360 nan 0.000 0.408 29 V N 5.807 125.737 119.914 0.027 0.000 2.311 29 V HA 0.200 4.178 4.120 -0.236 0.000 0.275 29 V C -0.458 175.661 176.094 0.041 0.000 1.022 29 V CA -0.685 61.641 62.300 0.044 0.000 0.830 29 V CB 1.291 33.119 31.823 0.008 0.000 1.012 29 V HN 0.487 nan 8.190 nan 0.000 0.452 30 V N 6.183 126.142 119.914 0.075 0.000 2.394 30 V HA 0.430 4.409 4.120 -0.236 0.000 0.282 30 V C 0.060 176.219 176.094 0.109 0.000 1.031 30 V CA -0.569 61.774 62.300 0.072 0.000 0.881 30 V CB 1.863 33.732 31.823 0.077 0.000 0.982 30 V HN 0.550 nan 8.190 nan 0.000 0.451 31 V N 5.899 125.867 119.914 0.089 0.000 2.427 31 V HA 0.459 4.438 4.120 -0.236 0.000 0.286 31 V C -0.096 176.048 176.094 0.083 0.000 1.034 31 V CA -0.418 61.956 62.300 0.124 0.000 0.893 31 V CB 1.958 33.874 31.823 0.155 0.000 0.982 31 V HN 0.629 nan 8.190 nan 0.000 0.452 32 V N 6.645 126.612 119.914 0.088 0.000 2.459 32 V HA 0.608 4.587 4.120 -0.236 0.000 0.295 32 V C -0.162 175.943 176.094 0.018 0.000 1.029 32 V CA -0.442 61.893 62.300 0.059 0.000 0.874 32 V CB 1.528 33.403 31.823 0.087 0.000 0.985 32 V HN 0.816 nan 8.190 nan 0.000 0.438 33 I N 1.433 122.035 120.570 0.053 0.000 3.042 33 I HA 1.117 5.146 4.170 -0.236 0.000 0.310 33 I C 0.000 176.212 176.117 0.158 0.000 1.117 33 I CA -0.715 60.627 61.300 0.069 0.000 1.003 33 I CB 2.628 40.843 38.000 0.358 0.000 1.228 33 I HN 0.855 nan 8.210 nan 0.000 0.443 34 G N 2.159 111.113 108.800 0.256 0.000 2.337 34 G HA2 0.281 4.100 3.960 -0.236 0.000 0.310 34 G HA3 0.281 4.100 3.960 -0.236 0.000 0.310 34 G C -3.429 171.322 174.900 -0.248 0.000 1.534 34 G CA -0.808 44.028 45.100 -0.439 0.000 0.982 34 G HN 0.574 nan 8.290 nan 0.000 0.672 35 P HA 0.289 nan 4.420 nan 0.000 0.271 35 P C 0.403 177.725 177.300 0.036 0.000 1.244 35 P CA -0.004 63.127 63.100 0.052 0.000 0.793 35 P CB 0.457 32.205 31.700 0.079 0.000 0.984 36 S N -0.494 115.245 115.700 0.065 0.000 2.549 36 S HA 0.370 4.698 4.470 -0.236 0.000 0.283 36 S C 1.376 175.988 174.600 0.021 0.000 1.320 36 S CA 0.919 59.146 58.200 0.044 0.000 1.058 36 S CB -0.489 62.736 63.200 0.041 0.000 0.882 36 S HN 0.932 nan 8.310 nan 0.000 0.498 37 G N 2.092 110.902 108.800 0.016 0.000 2.136 37 G HA2 -0.267 3.552 3.960 -0.236 0.000 0.242 37 G HA3 -0.267 3.552 3.960 -0.236 0.000 0.242 37 G C 0.747 175.634 174.900 -0.020 0.000 0.989 37 G CA 0.305 45.407 45.100 0.004 0.000 0.682 37 G HN 0.630 nan 8.290 nan 0.000 0.522 38 S N -0.683 114.994 115.700 -0.039 0.000 2.496 38 S HA 0.372 4.700 4.470 -0.236 0.000 0.224 38 S C 2.145 176.691 174.600 -0.089 0.000 0.996 38 S CA 1.504 59.643 58.200 -0.102 0.000 0.927 38 S CB -0.005 63.099 63.200 -0.161 0.000 0.774 38 S HN 2.222 nan 8.310 nan 0.000 0.524 39 G N 1.521 110.310 108.800 -0.017 0.000 2.144 39 G HA2 -0.240 3.578 3.960 -0.236 0.000 0.218 39 G HA3 -0.240 3.578 3.960 -0.236 0.000 0.218 39 G C 0.744 175.687 174.900 0.072 0.000 0.988 39 G CA 0.415 45.532 45.100 0.028 0.000 0.659 39 G HN 0.453 nan 8.290 nan 0.000 0.522 40 K N 0.470 120.907 120.400 0.061 0.000 2.032 40 K HA -0.046 4.133 4.320 -0.236 0.000 0.209 40 K C 2.580 179.285 176.600 0.176 0.000 1.048 40 K CA 1.721 58.080 56.287 0.120 0.000 0.927 40 K CB -0.267 32.291 32.500 0.096 0.000 0.712 40 K HN 0.327 nan 8.250 nan 0.000 0.441 41 S N 0.509 116.292 115.700 0.138 0.000 2.371 41 S HA -0.088 4.241 4.470 -0.236 0.000 0.224 41 S C 2.062 176.747 174.600 0.143 0.000 1.029 41 S CA 1.478 59.757 58.200 0.132 0.000 0.978 41 S CB -0.270 63.008 63.200 0.131 0.000 0.833 41 S HN 0.330 nan 8.310 nan 0.000 0.466 42 T N 2.207 116.862 114.554 0.169 0.000 2.684 42 T HA -0.118 4.091 4.350 -0.236 0.000 0.267 42 T C 1.436 176.243 174.700 0.179 0.000 1.036 42 T CA 1.394 63.615 62.100 0.201 0.000 1.148 42 T CB -0.508 68.507 68.868 0.246 0.000 0.863 42 T HN 0.385 nan 8.240 nan 0.000 0.436 43 F N 1.844 121.801 119.950 0.012 0.000 2.065 43 F HA -0.085 4.304 4.527 -0.230 0.000 0.298 43 F C 2.023 177.805 175.800 -0.029 0.000 1.112 43 F CA 1.113 59.093 58.000 -0.034 0.000 1.212 43 F CB -0.751 38.216 39.000 -0.056 0.000 0.975 43 F HN 0.058 nan 8.300 nan 0.000 0.476 44 L N -0.181 120.943 121.223 -0.163 0.000 2.131 44 L HA -0.224 3.975 4.340 -0.236 0.000 0.210 44 L C 2.688 179.444 176.870 -0.190 0.000 1.092 44 L CA 1.382 56.056 54.840 -0.278 0.000 0.759 44 L CB -0.569 41.409 42.059 -0.136 0.000 0.903 44 L HN 0.152 nan 8.230 nan 0.000 0.435 45 R N -1.129 119.341 120.500 -0.049 0.000 2.092 45 R HA -0.147 4.052 4.340 -0.236 0.000 0.231 45 R C 2.388 178.688 176.300 0.001 0.000 1.119 45 R CA 1.569 57.683 56.100 0.024 0.000 0.970 45 R CB -0.518 29.851 30.300 0.115 0.000 0.864 45 R HN 0.420 nan 8.270 nan 0.000 0.440 46 C N 0.724 120.006 119.300 -0.030 0.000 2.429 46 C HA -0.040 4.278 4.460 -0.236 0.000 0.277 46 C C 2.577 177.500 174.990 -0.111 0.000 1.262 46 C CA 0.494 59.502 59.018 -0.018 0.000 1.733 46 C CB -0.884 26.824 27.740 -0.054 0.000 2.010 46 C HN 0.442 nan 8.230 nan 0.000 0.483 47 L N 0.819 121.877 121.223 -0.276 0.000 2.079 47 L HA -0.170 4.029 4.340 -0.236 0.000 0.210 47 L C 2.165 178.946 176.870 -0.149 0.000 1.081 47 L CA 1.601 56.277 54.840 -0.274 0.000 0.752 47 L CB -0.765 41.035 42.059 -0.431 0.000 0.896 47 L HN 0.554 nan 8.230 nan 0.000 0.433 48 N N 0.077 118.707 118.700 -0.117 0.000 2.322 48 N HA 0.054 4.653 4.740 -0.236 0.000 0.194 48 N C 0.685 176.190 175.510 -0.008 0.000 1.126 48 N CA -0.127 52.882 53.050 -0.068 0.000 0.845 48 N CB 0.517 38.958 38.487 -0.077 0.000 0.976 48 N HN 0.168 nan 8.380 nan 0.000 0.475 49 L N 0.311 121.543 121.223 0.015 0.000 4.089 49 L HA -0.242 3.956 4.340 -0.236 0.000 0.408 49 L C 0.502 177.405 176.870 0.056 0.000 1.184 49 L CA 0.005 54.876 54.840 0.051 0.000 0.947 49 L CB -1.110 40.971 42.059 0.037 0.000 2.066 49 L HN 0.310 nan 8.230 nan 0.000 0.851 50 L N -1.180 120.082 121.223 0.066 0.000 2.554 50 L HA 0.215 4.414 4.340 -0.236 0.000 0.225 50 L C 0.949 177.872 176.870 0.088 0.000 1.104 50 L CA 0.495 55.381 54.840 0.077 0.000 0.866 50 L CB 0.106 42.228 42.059 0.105 0.000 1.047 50 L HN 0.247 nan 8.230 nan 0.000 0.468 51 E N -0.247 120.016 120.200 0.104 0.000 2.314 51 E HA 0.220 4.429 4.350 -0.236 0.000 0.272 51 E C -1.299 175.375 176.600 0.122 0.000 0.884 51 E CA -0.638 55.833 56.400 0.117 0.000 0.753 51 E CB 2.760 32.555 29.700 0.158 0.000 1.213 51 E HN -0.122 nan 8.360 nan 0.000 0.432 52 D N 1.349 121.776 120.400 0.045 0.000 2.354 52 D HA 0.344 4.843 4.640 -0.236 0.000 0.247 52 D C -0.869 175.441 176.300 0.016 0.000 1.138 52 D CA -0.099 53.863 54.000 -0.064 0.000 0.958 52 D CB 0.607 41.318 40.800 -0.148 0.000 1.144 52 D HN 0.243 nan 8.370 nan 0.000 0.458 53 F N -0.733 119.184 119.950 -0.055 0.000 2.577 53 F HA 0.425 4.809 4.527 -0.239 0.000 0.318 53 F C 0.745 176.504 175.800 -0.069 0.000 1.065 53 F CA -0.908 57.048 58.000 -0.072 0.000 0.929 53 F CB 0.923 39.899 39.000 -0.040 0.000 1.237 53 F HN 0.023 nan 8.300 nan 0.000 0.468 54 D N 0.118 120.563 120.400 0.076 0.000 2.120 54 D HA 0.043 4.541 4.640 -0.236 0.000 0.202 54 D C -0.161 176.171 176.300 0.054 0.000 0.972 54 D CA 1.410 55.410 54.000 0.000 0.000 0.837 54 D CB 0.175 40.956 40.800 -0.032 0.000 0.989 54 D HN 0.667 nan 8.370 nan 0.000 0.469 55 E N -1.075 119.207 120.200 0.137 0.000 2.393 55 E HA 0.548 4.756 4.350 -0.236 0.000 0.273 55 E C 0.032 176.764 176.600 0.221 0.000 0.918 55 E CA -0.716 55.769 56.400 0.142 0.000 0.773 55 E CB 2.745 32.487 29.700 0.070 0.000 1.275 55 E HN 0.136 nan 8.360 nan 0.000 0.451 56 G N 1.322 110.242 108.800 0.200 0.000 2.500 56 G HA2 -0.154 3.665 3.960 -0.236 0.000 0.209 56 G HA3 -0.154 3.665 3.960 -0.236 0.000 0.209 56 G C -1.057 173.991 174.900 0.246 0.000 1.283 56 G CA -0.559 44.646 45.100 0.174 0.000 0.960 56 G HN 0.538 nan 8.290 nan 0.000 0.528 57 E N -0.826 119.453 120.200 0.133 0.000 2.308 57 E HA 0.627 4.836 4.350 -0.236 0.000 0.275 57 E C -0.926 175.657 176.600 -0.029 0.000 0.890 57 E CA -0.795 55.688 56.400 0.137 0.000 0.754 57 E CB 1.636 31.424 29.700 0.147 0.000 1.207 57 E HN 0.562 nan 8.360 nan 0.000 0.426 58 I N 4.952 125.505 120.570 -0.028 0.000 2.466 58 I HA 0.393 4.422 4.170 -0.236 0.000 0.289 58 I C -0.711 175.420 176.117 0.024 0.000 1.026 58 I CA -0.936 60.314 61.300 -0.084 0.000 1.078 58 I CB 1.523 39.372 38.000 -0.252 0.000 1.249 58 I HN 0.374 nan 8.210 nan 0.000 0.429 59 I N 7.113 127.694 120.570 0.019 0.000 2.448 59 I HA 0.386 4.414 4.170 -0.236 0.000 0.281 59 I C -0.401 175.728 176.117 0.019 0.000 1.027 59 I CA -0.476 60.845 61.300 0.035 0.000 1.111 59 I CB 1.367 39.397 38.000 0.050 0.000 1.236 59 I HN 0.412 nan 8.210 nan 0.000 0.452 60 I N 5.642 126.220 120.570 0.013 0.000 2.304 60 I HA 0.194 4.223 4.170 -0.236 0.000 0.291 60 I C 0.492 176.616 176.117 0.011 0.000 1.018 60 I CA 0.240 61.541 61.300 0.002 0.000 1.260 60 I CB 0.311 38.303 38.000 -0.012 0.000 1.390 60 I HN 0.515 nan 8.210 nan 0.000 0.475 61 D N 6.110 126.518 120.400 0.013 0.000 2.735 61 D HA -0.207 4.291 4.640 -0.236 0.000 0.235 61 D C 1.158 177.469 176.300 0.018 0.000 1.175 61 D CA 1.432 55.441 54.000 0.016 0.000 0.683 61 D CB -0.806 40.001 40.800 0.012 0.000 1.008 61 D HN 1.091 nan 8.370 nan 0.000 0.416 62 G N 0.087 108.901 108.800 0.023 0.000 2.162 62 G HA2 -0.305 3.513 3.960 -0.236 0.000 0.260 62 G HA3 -0.305 3.513 3.960 -0.236 0.000 0.260 62 G C 0.521 175.435 174.900 0.022 0.000 0.976 62 G CA 0.363 45.476 45.100 0.022 0.000 0.655 62 G HN 1.139 nan 8.290 nan 0.000 0.533 63 I N -0.403 120.181 120.570 0.024 0.000 2.436 63 I HA 0.598 4.626 4.170 -0.236 0.000 0.289 63 I C -0.493 175.646 176.117 0.037 0.000 1.010 63 I CA -1.329 59.987 61.300 0.026 0.000 1.098 63 I CB 1.370 39.383 38.000 0.021 0.000 1.266 63 I HN -0.017 nan 8.210 nan 0.000 0.434 64 N N 6.898 125.624 118.700 0.043 0.000 2.470 64 N HA 0.211 4.809 4.740 -0.236 0.000 0.268 64 N C 0.685 176.240 175.510 0.075 0.000 1.136 64 N CA -0.103 52.985 53.050 0.063 0.000 0.961 64 N CB 1.291 39.814 38.487 0.059 0.000 1.067 64 N HN 0.794 nan 8.380 nan 0.000 0.468 65 L N 2.731 124.024 121.223 0.116 0.000 2.549 65 L HA -0.026 4.173 4.340 -0.236 0.000 0.229 65 L C 1.355 178.281 176.870 0.093 0.000 1.158 65 L CA 0.891 55.807 54.840 0.127 0.000 0.842 65 L CB -0.063 42.125 42.059 0.215 0.000 0.952 65 L HN 0.459 nan 8.230 nan 0.000 0.452 66 K N -0.265 120.188 120.400 0.088 0.000 2.438 66 K HA 0.285 4.463 4.320 -0.236 0.000 0.206 66 K C 0.612 177.222 176.600 0.017 0.000 1.081 66 K CA -0.244 56.055 56.287 0.021 0.000 1.053 66 K CB 0.974 33.473 32.500 -0.002 0.000 0.908 66 K HN 0.116 nan 8.250 nan 0.000 0.556 67 A N 1.272 124.110 122.820 0.030 0.000 2.466 67 A HA 0.021 4.200 4.320 -0.236 0.000 0.238 67 A C 1.087 178.676 177.584 0.009 0.000 1.074 67 A CA 0.133 52.182 52.037 0.020 0.000 0.774 67 A CB 0.519 19.533 19.000 0.024 0.000 1.015 67 A HN 0.135 nan 8.150 nan 0.000 0.498 68 K N 0.394 120.797 120.400 0.005 0.000 2.057 68 K HA -0.129 4.049 4.320 -0.236 0.000 0.206 68 K C 1.079 177.680 176.600 0.001 0.000 1.050 68 K CA 1.986 58.273 56.287 -0.000 0.000 0.935 68 K CB 0.039 32.538 32.500 -0.001 0.000 0.715 68 K HN 0.859 nan 8.250 nan 0.000 0.439 69 D N -0.763 119.640 120.400 0.004 0.000 2.328 69 D HA -0.043 4.456 4.640 -0.236 0.000 0.226 69 D C -0.422 175.882 176.300 0.006 0.000 1.066 69 D CA 0.171 54.174 54.000 0.005 0.000 0.861 69 D CB -0.307 40.496 40.800 0.006 0.000 0.912 69 D HN -0.090 nan 8.370 nan 0.000 0.521 70 T N 1.306 115.865 114.554 0.008 0.000 2.779 70 T HA 0.050 4.259 4.350 -0.236 0.000 0.296 70 T C 0.070 174.775 174.700 0.007 0.000 0.938 70 T CA -0.342 61.764 62.100 0.011 0.000 1.119 70 T CB 0.218 69.096 68.868 0.017 0.000 0.891 70 T HN 0.135 nan 8.240 nan 0.000 0.526 71 N N 3.786 122.491 118.700 0.007 0.000 2.415 71 N HA 0.184 4.782 4.740 -0.236 0.000 0.250 71 N C 1.312 176.826 175.510 0.006 0.000 1.127 71 N CA -0.386 52.667 53.050 0.005 0.000 0.945 71 N CB 0.215 38.705 38.487 0.004 0.000 1.196 71 N HN 0.558 nan 8.380 nan 0.000 0.499 72 L N 2.584 123.810 121.223 0.005 0.000 2.093 72 L HA -0.154 4.045 4.340 -0.236 0.000 0.208 72 L C 1.773 178.646 176.870 0.005 0.000 1.085 72 L CA 0.747 55.592 54.840 0.008 0.000 0.755 72 L CB -0.319 41.744 42.059 0.007 0.000 0.904 72 L HN 0.640 nan 8.230 nan 0.000 0.435 73 N N 0.343 119.043 118.700 0.000 0.000 2.244 73 N HA -0.199 4.400 4.740 -0.236 0.000 0.183 73 N C 1.789 177.295 175.510 -0.007 0.000 1.016 73 N CA 1.023 54.071 53.050 -0.004 0.000 0.866 73 N CB -0.172 38.312 38.487 -0.006 0.000 0.980 73 N HN 0.361 nan 8.380 nan 0.000 0.430 74 K N 1.389 121.787 120.400 -0.004 0.000 2.217 74 K HA -0.012 4.167 4.320 -0.236 0.000 0.202 74 K C 1.565 178.163 176.600 -0.004 0.000 1.051 74 K CA 0.589 56.873 56.287 -0.005 0.000 0.952 74 K CB 0.234 32.734 32.500 0.001 0.000 0.736 74 K HN -0.082 nan 8.250 nan 0.000 0.453 75 V N 1.360 121.273 119.914 -0.001 0.000 2.346 75 V HA -0.116 3.863 4.120 -0.236 0.000 0.244 75 V C 2.367 178.455 176.094 -0.011 0.000 1.037 75 V CA 1.287 63.585 62.300 -0.003 0.000 1.029 75 V CB -0.488 31.338 31.823 0.005 0.000 0.663 75 V HN 0.320 nan 8.190 nan 0.000 0.454 76 R N 0.786 121.281 120.500 -0.008 0.000 2.140 76 R HA -0.271 3.928 4.340 -0.236 0.000 0.250 76 R C 2.255 178.542 176.300 -0.022 0.000 1.150 76 R CA 2.187 58.280 56.100 -0.012 0.000 0.966 76 R CB -0.422 29.876 30.300 -0.004 0.000 0.869 76 R HN 0.837 nan 8.270 nan 0.000 0.445 77 E N 0.342 120.527 120.200 -0.025 0.000 2.358 77 E HA -0.151 4.057 4.350 -0.236 0.000 0.195 77 E C 1.024 177.603 176.600 -0.036 0.000 1.010 77 E CA 0.939 57.317 56.400 -0.037 0.000 0.856 77 E CB 0.083 29.755 29.700 -0.046 0.000 0.795 77 E HN 0.437 nan 8.360 nan 0.000 0.504 78 E N 0.603 120.787 120.200 -0.027 0.000 2.447 78 E HA 0.086 4.295 4.350 -0.236 0.000 0.195 78 E C -0.443 176.137 176.600 -0.034 0.000 1.028 78 E CA -0.042 56.345 56.400 -0.022 0.000 0.876 78 E CB 1.101 30.795 29.700 -0.011 0.000 0.885 78 E HN 0.019 nan 8.360 nan 0.000 0.500 79 V N 1.172 121.059 119.914 -0.046 0.000 2.370 79 V HA 0.486 4.465 4.120 -0.236 0.000 0.283 79 V C 0.443 176.483 176.094 -0.090 0.000 1.023 79 V CA -0.810 61.448 62.300 -0.070 0.000 0.857 79 V CB 1.379 33.157 31.823 -0.075 0.000 0.985 79 V HN 0.109 nan 8.190 nan 0.000 0.443 80 G N 3.867 112.593 108.800 -0.124 0.000 2.410 80 G HA2 0.738 4.557 3.960 -0.236 0.000 0.330 80 G HA3 0.738 4.557 3.960 -0.236 0.000 0.330 80 G C -0.965 173.775 174.900 -0.268 0.000 1.142 80 G CA -0.639 44.363 45.100 -0.162 0.000 0.902 80 G HN 0.605 nan 8.290 nan 0.000 0.491 81 M N 1.622 121.044 119.600 -0.297 0.000 2.322 81 M HA 0.449 4.787 4.480 -0.236 0.000 0.286 81 M C -1.604 174.398 176.300 -0.496 0.000 1.111 81 M CA -0.609 54.401 55.300 -0.483 0.000 0.941 81 M CB 2.411 34.688 32.600 -0.539 0.000 1.671 81 M HN 0.271 nan 8.290 nan 0.000 0.470 82 V N 5.323 124.872 119.914 -0.607 0.000 2.384 82 V HA 0.522 4.501 4.120 -0.236 0.000 0.287 82 V C -0.665 175.245 176.094 -0.307 0.000 1.020 82 V CA -0.371 61.736 62.300 -0.322 0.000 0.850 82 V CB 1.459 33.165 31.823 -0.195 0.000 0.987 82 V HN 0.715 nan 8.190 nan 0.000 0.436 83 F N 1.568 121.514 119.950 -0.008 0.000 2.410 83 F HA 0.329 4.710 4.527 -0.244 0.000 0.324 83 F C 1.650 177.473 175.800 0.038 0.000 1.093 83 F CA -0.242 57.777 58.000 0.032 0.000 1.028 83 F CB 0.787 39.820 39.000 0.056 0.000 1.309 83 F HN 0.465 nan 8.300 nan 0.000 0.499 84 Q N -0.015 119.938 119.800 0.255 0.000 2.050 84 Q HA -0.057 4.141 4.340 -0.236 0.000 0.202 84 Q C 0.051 176.064 176.000 0.021 0.000 0.980 84 Q CA 1.626 57.501 55.803 0.120 0.000 0.840 84 Q CB 0.310 29.117 28.738 0.115 0.000 0.898 84 Q HN 0.576 nan 8.270 nan 0.000 0.424 85 R N -2.850 117.637 120.500 -0.021 0.000 2.947 85 R HA 0.322 4.521 4.340 -0.236 0.000 0.253 85 R C -0.362 175.819 176.300 -0.198 0.000 1.208 85 R CA -0.391 55.502 56.100 -0.344 0.000 1.012 85 R CB 0.574 30.311 30.300 -0.937 0.000 1.267 85 R HN 0.168 nan 8.270 nan 0.000 0.473 86 F N -0.527 119.399 119.950 -0.040 0.000 3.057 86 F HA -0.279 4.105 4.527 -0.238 0.000 0.287 86 F C 0.834 176.547 175.800 -0.145 0.000 0.834 86 F CA 0.131 58.069 58.000 -0.104 0.000 1.147 86 F CB -1.687 37.220 39.000 -0.155 0.000 1.245 86 F HN 0.576 nan 8.300 nan 0.000 0.509 87 N N 0.654 119.366 118.700 0.021 0.000 2.396 87 N HA 0.087 4.685 4.740 -0.236 0.000 0.180 87 N C 0.693 176.129 175.510 -0.122 0.000 1.028 87 N CA 0.875 53.926 53.050 0.001 0.000 0.893 87 N CB 0.311 38.832 38.487 0.056 0.000 0.967 87 N HN 0.376 nan 8.380 nan 0.000 0.440 88 L N -0.015 121.135 121.223 -0.123 0.000 2.322 88 L HA 0.436 4.634 4.340 -0.236 0.000 0.269 88 L C -0.520 176.226 176.870 -0.207 0.000 1.012 88 L CA -0.907 53.851 54.840 -0.137 0.000 0.815 88 L CB 1.016 43.068 42.059 -0.011 0.000 1.295 88 L HN -0.194 nan 8.230 nan 0.000 0.438 89 F N 2.104 122.092 119.950 0.063 0.000 2.421 89 F HA 0.246 4.625 4.527 -0.247 0.000 0.358 89 F C -1.275 174.577 175.800 0.087 0.000 1.115 89 F CA -1.426 56.632 58.000 0.098 0.000 1.160 89 F CB 0.620 39.609 39.000 -0.017 0.000 1.123 89 F HN 0.331 nan 8.300 nan 0.000 0.508 90 P HA -0.135 nan 4.420 nan 0.000 0.229 90 P C 0.671 178.161 177.300 0.316 0.000 1.160 90 P CA 1.406 64.663 63.100 0.262 0.000 0.777 90 P CB -0.269 31.556 31.700 0.209 0.000 0.814 91 H N -1.757 117.462 119.070 0.248 0.000 2.539 91 H HA 0.351 4.765 4.556 -0.238 0.000 0.269 91 H C 1.061 176.582 175.328 0.322 0.000 0.980 91 H CA -0.462 55.717 56.048 0.219 0.000 1.152 91 H CB -0.510 29.334 29.762 0.137 0.000 1.407 91 H HN 0.120 nan 8.280 nan 0.000 0.564 92 M N -0.329 119.256 119.600 -0.026 0.000 2.631 92 M HA 0.456 4.794 4.480 -0.236 0.000 0.288 92 M C -0.540 175.650 176.300 -0.184 0.000 1.260 92 M CA -0.993 54.255 55.300 -0.087 0.000 0.842 92 M CB 2.414 34.822 32.600 -0.320 0.000 1.743 92 M HN 0.068 nan 8.290 nan 0.000 0.461 93 T N -0.690 113.617 114.554 -0.411 0.000 2.748 93 T HA 0.256 4.465 4.350 -0.236 0.000 0.304 93 T C 1.089 175.657 174.700 -0.220 0.000 1.041 93 T CA -0.551 61.242 62.100 -0.511 0.000 1.033 93 T CB 0.772 69.384 68.868 -0.427 0.000 0.995 93 T HN 0.518 nan 8.240 nan 0.000 0.536 94 V N 1.273 121.077 119.914 -0.182 0.000 2.295 94 V HA -0.099 3.879 4.120 -0.236 0.000 0.246 94 V C 2.577 178.617 176.094 -0.090 0.000 1.049 94 V CA 1.759 64.001 62.300 -0.097 0.000 1.024 94 V CB -1.035 30.737 31.823 -0.085 0.000 0.648 94 V HN 0.808 nan 8.190 nan 0.000 0.447 95 L N 0.533 121.673 121.223 -0.139 0.000 2.042 95 L HA -0.187 4.011 4.340 -0.236 0.000 0.210 95 L C 2.039 178.873 176.870 -0.060 0.000 1.076 95 L CA 2.122 56.893 54.840 -0.115 0.000 0.749 95 L CB -0.945 41.004 42.059 -0.183 0.000 0.893 95 L HN 0.392 nan 8.230 nan 0.000 0.432 96 N N -1.089 117.568 118.700 -0.071 0.000 2.216 96 N HA -0.161 4.438 4.740 -0.236 0.000 0.183 96 N C 1.535 177.026 175.510 -0.033 0.000 1.017 96 N CA 0.808 53.823 53.050 -0.058 0.000 0.861 96 N CB -0.116 38.316 38.487 -0.091 0.000 0.986 96 N HN 0.435 nan 8.380 nan 0.000 0.428 97 N N 1.312 120.013 118.700 0.001 0.000 2.094 97 N HA -0.143 4.456 4.740 -0.236 0.000 0.191 97 N C 1.704 177.275 175.510 0.101 0.000 1.023 97 N CA 1.112 54.231 53.050 0.116 0.000 0.857 97 N CB -0.064 38.491 38.487 0.114 0.000 1.013 97 N HN 0.296 nan 8.380 nan 0.000 0.426 98 I N 0.321 120.917 120.570 0.044 0.000 2.333 98 I HA -0.156 3.872 4.170 -0.236 0.000 0.246 98 I C 2.310 178.446 176.117 0.031 0.000 1.106 98 I CA 1.149 62.472 61.300 0.039 0.000 1.411 98 I CB -0.379 37.636 38.000 0.025 0.000 1.082 98 I HN 0.180 nan 8.210 nan 0.000 0.420 99 T N -0.907 113.661 114.554 0.023 0.000 3.088 99 T HA 0.009 4.218 4.350 -0.236 0.000 0.259 99 T C 1.789 176.485 174.700 -0.008 0.000 1.122 99 T CA 0.126 62.240 62.100 0.025 0.000 1.095 99 T CB -0.260 68.635 68.868 0.044 0.000 0.930 99 T HN 0.132 nan 8.240 nan 0.000 0.508 100 L N 1.886 123.100 121.223 -0.016 0.000 1.990 100 L HA 0.042 4.240 4.340 -0.236 0.000 0.213 100 L C 2.847 179.686 176.870 -0.051 0.000 1.072 100 L CA 2.175 56.987 54.840 -0.047 0.000 0.755 100 L CB -1.090 40.919 42.059 -0.083 0.000 0.889 100 L HN 0.369 nan 8.230 nan 0.000 0.432 101 A N -0.581 122.216 122.820 -0.038 0.000 1.872 101 A HA -0.009 4.170 4.320 -0.236 0.000 0.214 101 A C -0.016 177.464 177.584 -0.173 0.000 1.187 101 A CA 1.437 53.431 52.037 -0.070 0.000 0.614 101 A CB -1.983 16.996 19.000 -0.034 0.000 0.826 101 A HN 0.433 nan 8.150 nan 0.000 0.442 102 P HA -0.121 nan 4.420 nan 0.000 0.219 102 P C 1.550 178.580 177.300 -0.450 0.000 1.146 102 P CA 1.174 63.944 63.100 -0.549 0.000 0.808 102 P CB -0.129 31.172 31.700 -0.666 0.000 0.779 103 M N -1.331 118.161 119.600 -0.179 0.000 2.193 103 M HA -0.096 4.243 4.480 -0.236 0.000 0.265 103 M C 2.160 178.416 176.300 -0.072 0.000 1.071 103 M CA 1.507 56.770 55.300 -0.062 0.000 1.140 103 M CB -0.353 32.248 32.600 0.002 0.000 1.369 103 M HN -0.212 nan 8.290 nan 0.000 0.423 104 K N 0.525 120.875 120.400 -0.084 0.000 2.031 104 K HA -0.043 4.136 4.320 -0.236 0.000 0.205 104 K C 1.455 178.007 176.600 -0.080 0.000 1.049 104 K CA 1.476 57.725 56.287 -0.065 0.000 0.939 104 K CB -0.388 32.079 32.500 -0.055 0.000 0.717 104 K HN 0.119 nan 8.250 nan 0.000 0.438 105 V N 0.895 120.735 119.914 -0.124 0.000 2.446 105 V HA -0.008 3.970 4.120 -0.236 0.000 0.244 105 V C 2.006 178.008 176.094 -0.154 0.000 1.039 105 V CA 1.623 63.848 62.300 -0.125 0.000 1.045 105 V CB -0.357 31.387 31.823 -0.133 0.000 0.681 105 V HN 0.254 nan 8.190 nan 0.000 0.459 106 R N -0.329 120.004 120.500 -0.278 0.000 2.362 106 R HA 0.204 4.403 4.340 -0.236 0.000 0.227 106 R C 0.329 176.566 176.300 -0.104 0.000 0.905 106 R CA -0.178 55.746 56.100 -0.294 0.000 1.067 106 R CB 0.121 29.968 30.300 -0.755 0.000 1.078 106 R HN 0.364 nan 8.270 nan 0.000 0.516 107 K N 0.540 120.899 120.400 -0.069 0.000 3.077 107 K HA -0.150 4.028 4.320 -0.236 0.000 0.264 107 K C -1.013 175.720 176.600 0.222 0.000 1.008 107 K CA 0.405 56.727 56.287 0.058 0.000 0.740 107 K CB -0.852 31.684 32.500 0.060 0.000 1.273 107 K HN 0.148 nan 8.250 nan 0.000 0.477 108 W N 1.680 122.981 121.300 0.003 0.000 2.238 108 W HA 0.180 4.850 4.660 0.016 0.000 0.321 108 W C -1.456 175.064 176.519 0.001 0.000 1.293 108 W CA -2.422 54.924 57.345 0.002 0.000 1.204 108 W CB -0.603 28.859 29.460 0.003 0.000 1.167 108 W HN 0.042 nan 8.180 nan 0.000 0.553 109 P HA 0.017 nan 4.420 nan 0.000 0.270 109 P C 0.959 178.328 177.300 0.116 0.000 1.223 109 P CA -0.035 63.132 63.100 0.111 0.000 0.785 109 P CB 0.938 32.670 31.700 0.054 0.000 0.923 110 R N 1.685 122.233 120.500 0.079 0.000 2.083 110 R HA -0.206 3.993 4.340 -0.236 0.000 0.237 110 R C 2.211 178.551 176.300 0.067 0.000 1.137 110 R CA 2.300 58.444 56.100 0.073 0.000 0.951 110 R CB -0.374 29.956 30.300 0.049 0.000 0.851 110 R HN 0.656 nan 8.270 nan 0.000 0.434 111 E N -0.093 120.132 120.200 0.042 0.000 2.208 111 E HA -0.192 4.017 4.350 -0.236 0.000 0.193 111 E C 1.804 178.410 176.600 0.010 0.000 0.988 111 E CA 0.715 57.131 56.400 0.025 0.000 0.828 111 E CB -0.076 29.631 29.700 0.011 0.000 0.763 111 E HN 0.150 nan 8.360 nan 0.000 0.478 112 K N 0.974 121.374 120.400 -0.001 0.000 2.001 112 K HA -0.077 4.102 4.320 -0.236 0.000 0.208 112 K C 2.235 178.840 176.600 0.008 0.000 1.048 112 K CA 1.329 57.570 56.287 -0.076 0.000 0.932 112 K CB -0.367 32.026 32.500 -0.177 0.000 0.715 112 K HN 0.222 nan 8.250 nan 0.000 0.437 113 A N 1.464 124.404 122.820 0.200 0.000 1.940 113 A HA -0.194 3.985 4.320 -0.236 0.000 0.219 113 A C 1.943 179.637 177.584 0.182 0.000 1.176 113 A CA 1.773 54.024 52.037 0.356 0.000 0.631 113 A CB -0.413 18.785 19.000 0.331 0.000 0.814 113 A HN 0.465 nan 8.150 nan 0.000 0.446 114 E N -0.514 119.747 120.200 0.102 0.000 2.107 114 E HA -0.025 4.183 4.350 -0.236 0.000 0.191 114 E C 2.304 178.927 176.600 0.038 0.000 0.982 114 E CA 0.708 57.143 56.400 0.058 0.000 0.809 114 E CB -0.238 29.489 29.700 0.045 0.000 0.756 114 E HN 0.624 nan 8.360 nan 0.000 0.459 115 A N 1.783 124.619 122.820 0.026 0.000 1.933 115 A HA -0.187 3.991 4.320 -0.236 0.000 0.218 115 A C 1.938 179.532 177.584 0.016 0.000 1.175 115 A CA 1.213 53.254 52.037 0.006 0.000 0.628 115 A CB -0.139 18.848 19.000 -0.021 0.000 0.814 115 A HN -0.025 nan 8.150 nan 0.000 0.444 116 K N 0.048 120.473 120.400 0.041 0.000 2.097 116 K HA 0.046 4.225 4.320 -0.236 0.000 0.205 116 K C 2.179 178.831 176.600 0.088 0.000 1.050 116 K CA 1.315 57.650 56.287 0.081 0.000 0.938 116 K CB -0.888 31.726 32.500 0.190 0.000 0.718 116 K HN 0.436 nan 8.250 nan 0.000 0.442 117 A N 1.228 124.099 122.820 0.084 0.000 1.929 117 A HA -0.084 4.095 4.320 -0.236 0.000 0.216 117 A C 2.179 179.773 177.584 0.018 0.000 1.176 117 A CA 1.174 53.242 52.037 0.051 0.000 0.628 117 A CB -0.266 18.758 19.000 0.039 0.000 0.816 117 A HN 0.080 nan 8.150 nan 0.000 0.444 118 M N 0.366 119.971 119.600 0.009 0.000 2.175 118 M HA -0.143 4.196 4.480 -0.236 0.000 0.264 118 M C 2.095 178.397 176.300 0.003 0.000 1.063 118 M CA 1.908 57.203 55.300 -0.008 0.000 1.119 118 M CB -1.259 31.336 32.600 -0.008 0.000 1.377 118 M HN 0.797 nan 8.290 nan 0.000 0.415 119 E N -0.379 119.829 120.200 0.014 0.000 2.152 119 E HA -0.122 4.086 4.350 -0.236 0.000 0.192 119 E C 2.090 178.704 176.600 0.023 0.000 0.983 119 E CA 0.833 57.242 56.400 0.016 0.000 0.818 119 E CB -0.559 29.151 29.700 0.017 0.000 0.758 119 E HN 0.411 nan 8.360 nan 0.000 0.467 120 L N 0.611 121.852 121.223 0.030 0.000 2.093 120 L HA -0.102 4.096 4.340 -0.236 0.000 0.208 120 L C 2.590 179.475 176.870 0.024 0.000 1.085 120 L CA 0.791 55.652 54.840 0.035 0.000 0.755 120 L CB -0.229 41.857 42.059 0.046 0.000 0.904 120 L HN 0.219 nan 8.230 nan 0.000 0.435 121 L N -0.674 120.556 121.223 0.012 0.000 2.056 121 L HA -0.239 3.960 4.340 -0.236 0.000 0.207 121 L C 2.313 179.185 176.870 0.005 0.000 1.078 121 L CA 1.047 55.888 54.840 0.001 0.000 0.749 121 L CB -0.502 41.545 42.059 -0.020 0.000 0.901 121 L HN 0.285 nan 8.230 nan 0.000 0.433 122 D N 0.525 120.929 120.400 0.006 0.000 2.116 122 D HA -0.214 4.284 4.640 -0.236 0.000 0.193 122 D C 2.141 178.449 176.300 0.014 0.000 0.998 122 D CA 1.454 55.459 54.000 0.008 0.000 0.836 122 D CB 0.136 40.941 40.800 0.008 0.000 0.951 122 D HN 0.162 nan 8.370 nan 0.000 0.449 123 K N -0.230 120.181 120.400 0.019 0.000 2.147 123 K HA -0.090 4.088 4.320 -0.236 0.000 0.205 123 K C 1.898 178.514 176.600 0.026 0.000 1.049 123 K CA 1.017 57.319 56.287 0.024 0.000 0.936 123 K CB 0.090 32.608 32.500 0.030 0.000 0.722 123 K HN 0.190 nan 8.250 nan 0.000 0.446 124 V N -2.806 117.123 119.914 0.026 0.000 3.649 124 V HA 0.322 4.301 4.120 -0.236 0.000 0.275 124 V C 0.779 176.885 176.094 0.019 0.000 1.281 124 V CA 0.292 62.608 62.300 0.026 0.000 1.143 124 V CB -0.482 31.359 31.823 0.031 0.000 0.892 124 V HN 0.338 nan 8.190 nan 0.000 0.441 125 G N 1.083 109.893 108.800 0.015 0.000 2.256 125 G HA2 -0.218 3.600 3.960 -0.236 0.000 0.272 125 G HA3 -0.218 3.600 3.960 -0.236 0.000 0.272 125 G C 0.041 174.947 174.900 0.009 0.000 1.076 125 G CA 0.572 45.679 45.100 0.012 0.000 0.882 125 G HN 0.678 nan 8.290 nan 0.000 0.497 126 L N -1.043 120.183 121.223 0.005 0.000 3.519 126 L HA 0.183 4.382 4.340 -0.236 0.000 0.323 126 L C 2.197 179.060 176.870 -0.012 0.000 1.289 126 L CA 0.308 55.147 54.840 -0.001 0.000 1.039 126 L CB 0.104 42.163 42.059 0.001 0.000 1.438 126 L HN 0.396 nan 8.230 nan 0.000 0.619 127 K N 0.049 120.442 120.400 -0.011 0.000 2.113 127 K HA -0.218 3.960 4.320 -0.236 0.000 0.208 127 K C 1.269 177.852 176.600 -0.028 0.000 1.047 127 K CA 1.953 58.226 56.287 -0.023 0.000 0.928 127 K CB -0.345 32.148 32.500 -0.012 0.000 0.716 127 K HN 0.341 nan 8.250 nan 0.000 0.446 128 D N 1.420 121.815 120.400 -0.008 0.000 2.309 128 D HA -0.168 4.330 4.640 -0.236 0.000 0.212 128 D C 0.853 177.153 176.300 -0.001 0.000 0.968 128 D CA 0.934 54.937 54.000 0.004 0.000 0.882 128 D CB -0.023 40.784 40.800 0.013 0.000 0.918 128 D HN 0.240 nan 8.370 nan 0.000 0.503 129 K N 0.238 120.626 120.400 -0.020 0.000 2.372 129 K HA 0.361 4.539 4.320 -0.236 0.000 0.200 129 K C 1.762 178.316 176.600 -0.077 0.000 1.022 129 K CA 0.360 56.632 56.287 -0.024 0.000 1.125 129 K CB 0.407 32.899 32.500 -0.012 0.000 0.855 129 K HN 0.158 nan 8.250 nan 0.000 0.524 130 A N 1.520 124.253 122.820 -0.144 0.000 1.903 130 A HA -0.205 3.974 4.320 -0.236 0.000 0.219 130 A C 1.448 178.792 177.584 -0.400 0.000 1.191 130 A CA 1.458 53.313 52.037 -0.304 0.000 0.638 130 A CB -0.587 18.146 19.000 -0.445 0.000 0.823 130 A HN 0.356 nan 8.150 nan 0.000 0.451 131 H N -1.060 117.973 119.070 -0.062 0.000 2.517 131 H HA 0.519 4.934 4.556 -0.235 0.000 0.282 131 H C 0.789 176.037 175.328 -0.134 0.000 1.023 131 H CA 0.296 56.285 56.048 -0.099 0.000 1.169 131 H CB -0.515 29.215 29.762 -0.055 0.000 1.454 131 H HN 0.539 nan 8.280 nan 0.000 0.556 132 A N 0.494 123.289 122.820 -0.041 0.000 2.286 132 A HA 0.428 4.607 4.320 -0.236 0.000 0.286 132 A C -0.823 176.690 177.584 -0.119 0.000 1.097 132 A CA -0.367 51.663 52.037 -0.012 0.000 0.821 132 A CB 0.465 19.486 19.000 0.034 0.000 1.076 132 A HN 0.173 nan 8.150 nan 0.000 0.490 133 Y N 0.682 121.005 120.300 0.037 0.000 2.320 133 Y HA 0.335 4.745 4.550 -0.234 0.000 0.324 133 Y C -1.388 174.530 175.900 0.030 0.000 1.190 133 Y CA -1.448 56.672 58.100 0.034 0.000 1.215 133 Y CB 0.959 39.442 38.460 0.038 0.000 1.221 133 Y HN 0.528 nan 8.280 nan 0.000 0.486 134 P HA -0.222 nan 4.420 nan 0.000 0.217 134 P C 0.704 178.061 177.300 0.095 0.000 1.151 134 P CA 1.821 64.987 63.100 0.109 0.000 0.849 134 P CB 0.316 32.082 31.700 0.110 0.000 0.787 135 D N -1.503 118.966 120.400 0.116 0.000 2.363 135 D HA -0.040 4.458 4.640 -0.236 0.000 0.226 135 D C 1.635 177.973 176.300 0.063 0.000 1.020 135 D CA 0.865 54.909 54.000 0.073 0.000 0.892 135 D CB -0.066 40.770 40.800 0.060 0.000 0.900 135 D HN 0.277 nan 8.370 nan 0.000 0.531 136 S N -0.557 115.193 115.700 0.085 0.000 2.558 136 S HA 0.069 4.397 4.470 -0.236 0.000 0.217 136 S C 0.939 175.569 174.600 0.049 0.000 0.975 136 S CA -0.259 57.983 58.200 0.069 0.000 0.912 136 S CB 0.099 63.356 63.200 0.095 0.000 0.776 136 S HN 0.060 nan 8.310 nan 0.000 0.526 137 L N 2.757 124.007 121.223 0.044 0.000 2.357 137 L HA 0.482 4.681 4.340 -0.236 0.000 0.273 137 L C 0.861 177.741 176.870 0.018 0.000 1.080 137 L CA -0.782 54.076 54.840 0.029 0.000 0.803 137 L CB 1.469 43.543 42.059 0.026 0.000 1.174 137 L HN 0.276 nan 8.230 nan 0.000 0.443 138 S N 0.724 116.431 115.700 0.012 0.000 2.617 138 S HA 0.187 4.516 4.470 -0.236 0.000 0.259 138 S C 1.189 175.788 174.600 -0.002 0.000 1.301 138 S CA -0.154 58.049 58.200 0.004 0.000 0.984 138 S CB 1.156 64.358 63.200 0.004 0.000 0.954 138 S HN 0.775 nan 8.310 nan 0.000 0.572 139 G N 0.360 109.154 108.800 -0.010 0.000 2.421 139 G HA2 0.033 3.851 3.960 -0.236 0.000 0.216 139 G HA3 0.033 3.851 3.960 -0.236 0.000 0.216 139 G C 1.406 176.300 174.900 -0.011 0.000 1.171 139 G CA 0.590 45.680 45.100 -0.017 0.000 0.775 139 G HN 0.999 nan 8.290 nan 0.000 0.543 140 G N 0.308 109.104 108.800 -0.007 0.000 2.476 140 G HA2 -0.244 3.574 3.960 -0.236 0.000 0.218 140 G HA3 -0.244 3.574 3.960 -0.236 0.000 0.218 140 G C 1.809 176.711 174.900 0.003 0.000 1.164 140 G CA 1.268 46.365 45.100 -0.003 0.000 0.768 140 G HN 0.510 nan 8.290 nan 0.000 0.560 141 Q N 0.151 119.954 119.800 0.004 0.000 2.020 141 Q HA -0.003 4.195 4.340 -0.236 0.000 0.202 141 Q C 3.100 179.106 176.000 0.010 0.000 0.982 141 Q CA 1.308 57.116 55.803 0.008 0.000 0.838 141 Q CB -0.365 28.379 28.738 0.010 0.000 0.899 141 Q HN 0.451 nan 8.270 nan 0.000 0.423 142 A N 0.796 123.620 122.820 0.007 0.000 1.903 142 A HA -0.323 3.856 4.320 -0.236 0.000 0.219 142 A C 2.042 179.632 177.584 0.010 0.000 1.191 142 A CA 2.061 54.102 52.037 0.006 0.000 0.638 142 A CB -0.673 18.325 19.000 -0.004 0.000 0.823 142 A HN 0.281 nan 8.150 nan 0.000 0.451 143 Q N -0.798 119.008 119.800 0.010 0.000 2.230 143 Q HA 0.001 4.199 4.340 -0.236 0.000 0.202 143 Q C 2.173 178.197 176.000 0.041 0.000 0.963 143 Q CA 1.276 57.093 55.803 0.025 0.000 0.866 143 Q CB -0.164 28.585 28.738 0.017 0.000 0.931 143 Q HN 0.683 nan 8.270 nan 0.000 0.452 144 R N -1.247 119.272 120.500 0.031 0.000 2.090 144 R HA -0.028 4.171 4.340 -0.236 0.000 0.228 144 R C 2.028 178.351 176.300 0.038 0.000 1.110 144 R CA 1.228 57.351 56.100 0.038 0.000 0.973 144 R CB -0.102 30.213 30.300 0.026 0.000 0.869 144 R HN 0.129 nan 8.270 nan 0.000 0.440 145 V N 0.908 120.838 119.914 0.027 0.000 2.515 145 V HA -0.194 3.785 4.120 -0.236 0.000 0.250 145 V C 2.369 178.481 176.094 0.029 0.000 1.058 145 V CA 1.799 64.112 62.300 0.023 0.000 1.064 145 V CB -0.519 31.312 31.823 0.014 0.000 0.675 145 V HN 0.371 nan 8.190 nan 0.000 0.461 146 A N 0.065 122.905 122.820 0.033 0.000 1.933 146 A HA -0.159 4.020 4.320 -0.236 0.000 0.218 146 A C 2.153 179.758 177.584 0.036 0.000 1.175 146 A CA 1.797 53.854 52.037 0.035 0.000 0.628 146 A CB -0.470 18.557 19.000 0.045 0.000 0.814 146 A HN 0.531 nan 8.150 nan 0.000 0.444 147 I N -0.447 120.161 120.570 0.063 0.000 2.286 147 I HA -0.202 3.826 4.170 -0.236 0.000 0.245 147 I C 2.954 179.102 176.117 0.051 0.000 1.104 147 I CA 0.874 62.222 61.300 0.080 0.000 1.397 147 I CB -0.366 37.730 38.000 0.161 0.000 1.072 147 I HN 0.327 nan 8.210 nan 0.000 0.417 148 A N 1.102 123.950 122.820 0.048 0.000 1.883 148 A HA -0.227 3.952 4.320 -0.236 0.000 0.217 148 A C 2.422 180.026 177.584 0.032 0.000 1.186 148 A CA 1.589 53.650 52.037 0.040 0.000 0.624 148 A CB -0.625 18.394 19.000 0.032 0.000 0.822 148 A HN 0.300 nan 8.150 nan 0.000 0.444 149 R N -0.691 119.827 120.500 0.029 0.000 2.096 149 R HA -0.171 4.027 4.340 -0.236 0.000 0.240 149 R C 2.499 178.806 176.300 0.012 0.000 1.139 149 R CA 1.438 57.556 56.100 0.029 0.000 0.952 149 R CB -0.564 29.759 30.300 0.038 0.000 0.854 149 R HN 0.537 nan 8.270 nan 0.000 0.436 150 A N 1.092 123.908 122.820 -0.006 0.000 1.933 150 A HA -0.094 4.085 4.320 -0.236 0.000 0.218 150 A C 2.154 179.721 177.584 -0.028 0.000 1.175 150 A CA 1.099 53.112 52.037 -0.040 0.000 0.628 150 A CB -0.421 18.518 19.000 -0.102 0.000 0.814 150 A HN 0.190 nan 8.150 nan 0.000 0.444 151 L N -0.916 120.307 121.223 0.001 0.000 2.395 151 L HA -0.051 4.148 4.340 -0.236 0.000 0.218 151 L C 2.831 179.722 176.870 0.034 0.000 1.130 151 L CA 0.569 55.423 54.840 0.022 0.000 0.826 151 L CB -0.391 41.696 42.059 0.046 0.000 0.941 151 L HN 0.424 nan 8.230 nan 0.000 0.451 152 A N -0.292 122.543 122.820 0.026 0.000 2.015 152 A HA -0.128 4.050 4.320 -0.236 0.000 0.219 152 A C 2.153 179.722 177.584 -0.025 0.000 1.163 152 A CA 1.060 53.120 52.037 0.038 0.000 0.646 152 A CB -0.224 18.793 19.000 0.027 0.000 0.806 152 A HN 0.262 nan 8.150 nan 0.000 0.448 153 M N -0.418 119.145 119.600 -0.061 0.000 2.659 153 M HA 0.039 4.378 4.480 -0.236 0.000 0.243 153 M C -0.077 176.197 176.300 -0.043 0.000 1.111 153 M CA 0.440 55.673 55.300 -0.111 0.000 1.070 153 M CB -1.294 31.249 32.600 -0.095 0.000 1.525 153 M HN 0.538 nan 8.290 nan 0.000 0.517 154 E N 0.562 120.772 120.200 0.018 0.000 2.252 154 E HA -0.161 4.048 4.350 -0.236 0.000 0.218 154 E C -2.121 174.494 176.600 0.025 0.000 1.253 154 E CA -0.203 56.228 56.400 0.052 0.000 0.705 154 E CB -1.455 28.311 29.700 0.109 0.000 1.172 154 E HN 0.379 nan 8.360 nan 0.000 0.369 155 P HA 0.026 nan 4.420 nan 0.000 0.274 155 P C -0.001 177.303 177.300 0.006 0.000 1.256 155 P CA -0.079 63.016 63.100 -0.009 0.000 0.795 155 P CB 0.755 32.434 31.700 -0.035 0.000 1.038 156 K N -0.479 119.921 120.400 0.001 0.000 2.373 156 K HA 0.391 4.570 4.320 -0.236 0.000 0.200 156 K C 0.416 177.019 176.600 0.005 0.000 1.054 156 K CA 0.344 56.637 56.287 0.011 0.000 1.065 156 K CB 0.093 32.601 32.500 0.014 0.000 0.886 156 K HN 0.263 nan 8.250 nan 0.000 0.546 157 I N 1.798 122.359 120.570 -0.015 0.000 2.447 157 I HA 0.351 4.379 4.170 -0.236 0.000 0.287 157 I C -0.961 175.117 176.117 -0.066 0.000 1.023 157 I CA -0.919 60.364 61.300 -0.028 0.000 1.083 157 I CB 1.814 39.788 38.000 -0.044 0.000 1.245 157 I HN -0.002 nan 8.210 nan 0.000 0.434 158 M N 7.375 126.942 119.600 -0.054 0.000 2.078 158 M HA 0.500 4.838 4.480 -0.236 0.000 0.320 158 M C -0.799 175.375 176.300 -0.211 0.000 0.969 158 M CA -0.451 54.747 55.300 -0.169 0.000 0.929 158 M CB 1.552 34.116 32.600 -0.060 0.000 1.504 158 M HN 0.393 nan 8.290 nan 0.000 0.419 159 L N 3.649 124.646 121.223 -0.377 0.000 2.322 159 L HA 0.624 4.823 4.340 -0.236 0.000 0.279 159 L C -1.027 175.507 176.870 -0.560 0.000 1.036 159 L CA -0.436 54.220 54.840 -0.308 0.000 0.807 159 L CB 1.005 42.897 42.059 -0.279 0.000 1.226 159 L HN 0.459 nan 8.230 nan 0.000 0.433 160 F N 0.612 120.485 119.950 -0.129 0.000 2.553 160 F HA 0.244 4.635 4.527 -0.228 0.000 0.335 160 F C -0.173 175.559 175.800 -0.113 0.000 1.148 160 F CA -0.749 57.170 58.000 -0.134 0.000 0.963 160 F CB 1.597 40.538 39.000 -0.100 0.000 1.217 160 F HN 0.352 nan 8.300 nan 0.000 0.441 161 D N 4.229 124.627 120.400 -0.005 0.000 2.467 161 D HA 0.152 4.651 4.640 -0.236 0.000 0.220 161 D C -0.032 176.324 176.300 0.094 0.000 1.103 161 D CA 0.080 54.100 54.000 0.034 0.000 0.886 161 D CB 0.271 41.064 40.800 -0.012 0.000 1.025 161 D HN 0.675 nan 8.370 nan 0.000 0.514 162 E N 2.373 122.635 120.200 0.104 0.000 2.210 162 E HA -0.184 4.025 4.350 -0.236 0.000 0.201 162 E C -1.617 175.026 176.600 0.072 0.000 1.339 162 E CA -0.049 56.409 56.400 0.097 0.000 0.699 162 E CB -0.215 29.560 29.700 0.126 0.000 1.126 162 E HN 0.505 nan 8.360 nan 0.000 0.355 163 P HA -0.176 nan 4.420 nan 0.000 0.222 163 P C 1.099 178.405 177.300 0.009 0.000 1.147 163 P CA 1.712 64.850 63.100 0.064 0.000 0.790 163 P CB 0.147 31.910 31.700 0.106 0.000 0.780 164 T N -6.043 108.498 114.554 -0.022 0.000 3.044 164 T HA 0.248 4.457 4.350 -0.236 0.000 0.260 164 T C 1.734 176.430 174.700 -0.007 0.000 1.019 164 T CA 0.022 62.105 62.100 -0.029 0.000 0.921 164 T CB -0.645 68.185 68.868 -0.064 0.000 1.053 164 T HN -0.169 nan 8.240 nan 0.000 0.533 165 S N 1.719 117.427 115.700 0.014 0.000 2.368 165 S HA 0.118 4.447 4.470 -0.236 0.000 0.225 165 S C 2.111 176.712 174.600 0.002 0.000 1.030 165 S CA 1.208 59.422 58.200 0.023 0.000 0.999 165 S CB -0.508 62.721 63.200 0.050 0.000 0.844 165 S HN 0.800 nan 8.310 nan 0.000 0.459 166 A N 0.456 123.270 122.820 -0.009 0.000 2.370 166 A HA 0.428 4.607 4.320 -0.236 0.000 0.238 166 A C 0.345 177.908 177.584 -0.035 0.000 1.289 166 A CA -0.098 51.921 52.037 -0.029 0.000 0.885 166 A CB -0.160 18.806 19.000 -0.055 0.000 0.961 166 A HN 0.369 nan 8.150 nan 0.000 0.499 167 L N 0.229 121.437 121.223 -0.025 0.000 2.322 167 L HA 0.341 4.539 4.340 -0.236 0.000 0.279 167 L C -0.798 176.060 176.870 -0.019 0.000 1.036 167 L CA -1.059 53.767 54.840 -0.024 0.000 0.807 167 L CB 1.243 43.289 42.059 -0.022 0.000 1.226 167 L HN 0.105 nan 8.230 nan 0.000 0.433 168 D N 3.078 123.467 120.400 -0.018 0.000 2.455 168 D HA 0.039 4.537 4.640 -0.236 0.000 0.241 168 D C -1.540 174.753 176.300 -0.012 0.000 1.138 168 D CA -0.662 53.329 54.000 -0.015 0.000 0.877 168 D CB 0.693 41.486 40.800 -0.013 0.000 1.187 168 D HN 0.278 nan 8.370 nan 0.000 0.451 169 P HA -0.222 nan 4.420 nan 0.000 0.217 169 P C 1.229 178.526 177.300 -0.005 0.000 1.148 169 P CA 1.037 64.132 63.100 -0.008 0.000 0.834 169 P CB 0.103 31.798 31.700 -0.008 0.000 0.783 170 E N -0.774 119.423 120.200 -0.005 0.000 2.274 170 E HA -0.121 4.088 4.350 -0.236 0.000 0.194 170 E C 1.428 178.026 176.600 -0.003 0.000 0.996 170 E CA 1.141 57.539 56.400 -0.003 0.000 0.840 170 E CB -0.773 28.925 29.700 -0.002 0.000 0.772 170 E HN 0.230 nan 8.360 nan 0.000 0.491 171 M N 0.756 120.352 119.600 -0.006 0.000 2.541 171 M HA 0.052 4.390 4.480 -0.236 0.000 0.252 171 M C 2.156 178.449 176.300 -0.011 0.000 1.125 171 M CA 0.260 55.556 55.300 -0.008 0.000 1.091 171 M CB -0.109 32.485 32.600 -0.010 0.000 1.420 171 M HN -0.016 nan 8.290 nan 0.000 0.486 172 V N 0.515 120.422 119.914 -0.012 0.000 2.358 172 V HA -0.149 3.830 4.120 -0.236 0.000 0.246 172 V C 2.628 178.711 176.094 -0.019 0.000 1.047 172 V CA 2.090 64.378 62.300 -0.019 0.000 1.035 172 V CB -1.549 30.266 31.823 -0.014 0.000 0.658 172 V HN 0.519 nan 8.190 nan 0.000 0.452 173 G N 1.005 109.802 108.800 -0.005 0.000 2.545 173 G HA2 -0.318 3.500 3.960 -0.236 0.000 0.217 173 G HA3 -0.318 3.500 3.960 -0.236 0.000 0.217 173 G C 1.473 176.375 174.900 0.003 0.000 1.218 173 G CA 1.087 46.190 45.100 0.004 0.000 0.787 173 G HN 0.615 nan 8.290 nan 0.000 0.571 174 E N 0.962 121.163 120.200 0.001 0.000 2.268 174 E HA -0.058 4.150 4.350 -0.236 0.000 0.195 174 E C 2.465 179.064 176.600 -0.001 0.000 0.995 174 E CA 1.135 57.538 56.400 0.005 0.000 0.836 174 E CB -0.458 29.246 29.700 0.007 0.000 0.763 174 E HN 0.324 nan 8.360 nan 0.000 0.491 175 V N 1.729 121.633 119.914 -0.017 0.000 2.307 175 V HA -0.220 3.758 4.120 -0.236 0.000 0.245 175 V C 2.694 178.744 176.094 -0.074 0.000 1.045 175 V CA 1.529 63.807 62.300 -0.035 0.000 1.024 175 V CB -0.569 31.226 31.823 -0.046 0.000 0.651 175 V HN 0.195 nan 8.190 nan 0.000 0.449 176 L N -0.001 121.171 121.223 -0.086 0.000 2.265 176 L HA -0.115 4.084 4.340 -0.236 0.000 0.215 176 L C 2.513 179.412 176.870 0.049 0.000 1.117 176 L CA 1.129 55.920 54.840 -0.082 0.000 0.782 176 L CB -0.638 41.405 42.059 -0.028 0.000 0.914 176 L HN 0.270 nan 8.230 nan 0.000 0.441 177 S N -0.512 115.208 115.700 0.034 0.000 2.383 177 S HA -0.114 4.215 4.470 -0.236 0.000 0.227 177 S C 2.059 176.686 174.600 0.046 0.000 1.026 177 S CA 1.082 59.311 58.200 0.048 0.000 0.981 177 S CB -0.114 63.105 63.200 0.032 0.000 0.818 177 S HN 0.187 nan 8.310 nan 0.000 0.472 178 V N 2.087 122.020 119.914 0.030 0.000 2.307 178 V HA -0.152 3.826 4.120 -0.236 0.000 0.245 178 V C 2.215 178.339 176.094 0.050 0.000 1.045 178 V CA 1.622 63.947 62.300 0.041 0.000 1.024 178 V CB -0.666 31.183 31.823 0.042 0.000 0.651 178 V HN 0.451 nan 8.190 nan 0.000 0.449 179 M N -0.486 119.115 119.600 0.002 0.000 2.117 179 M HA -0.216 4.122 4.480 -0.236 0.000 0.262 179 M C 2.266 178.655 176.300 0.148 0.000 1.065 179 M CA 1.936 57.215 55.300 -0.034 0.000 1.114 179 M CB -0.504 31.897 32.600 -0.332 0.000 1.361 179 M HN 0.205 nan 8.290 nan 0.000 0.408 180 K N -0.022 120.497 120.400 0.198 0.000 2.026 180 K HA -0.220 3.958 4.320 -0.236 0.000 0.208 180 K C 2.095 178.732 176.600 0.060 0.000 1.048 180 K CA 1.491 57.851 56.287 0.121 0.000 0.929 180 K CB -0.317 32.239 32.500 0.093 0.000 0.713 180 K HN 0.373 nan 8.250 nan 0.000 0.439 181 Q N 0.753 120.589 119.800 0.059 0.000 2.152 181 Q HA -0.215 3.983 4.340 -0.236 0.000 0.206 181 Q C 2.095 178.128 176.000 0.056 0.000 0.985 181 Q CA 1.315 57.146 55.803 0.047 0.000 0.863 181 Q CB -0.015 28.750 28.738 0.045 0.000 0.904 181 Q HN 0.172 nan 8.270 nan 0.000 0.422 182 L N 0.210 121.480 121.223 0.078 0.000 2.056 182 L HA -0.086 4.113 4.340 -0.236 0.000 0.207 182 L C 2.250 179.171 176.870 0.086 0.000 1.078 182 L CA 1.920 56.818 54.840 0.097 0.000 0.749 182 L CB -0.723 41.426 42.059 0.150 0.000 0.901 182 L HN 0.254 nan 8.230 nan 0.000 0.433 183 A N -0.662 122.203 122.820 0.076 0.000 1.902 183 A HA -0.190 3.989 4.320 -0.236 0.000 0.217 183 A C 1.946 179.540 177.584 0.016 0.000 1.181 183 A CA 1.744 53.806 52.037 0.041 0.000 0.623 183 A CB -0.649 18.346 19.000 -0.008 0.000 0.818 183 A HN 0.546 nan 8.150 nan 0.000 0.443 184 N N 0.019 118.727 118.700 0.013 0.000 2.550 184 N HA -0.059 4.540 4.740 -0.236 0.000 0.186 184 N C 0.912 176.431 175.510 0.016 0.000 1.110 184 N CA 0.894 53.948 53.050 0.006 0.000 0.912 184 N CB -0.091 38.399 38.487 0.005 0.000 0.968 184 N HN 0.685 nan 8.380 nan 0.000 0.448 185 E N -0.932 119.284 120.200 0.028 0.000 2.498 185 E HA 0.217 4.426 4.350 -0.236 0.000 0.203 185 E C 0.573 177.192 176.600 0.031 0.000 1.013 185 E CA -0.023 56.395 56.400 0.030 0.000 0.927 185 E CB 0.527 30.250 29.700 0.038 0.000 1.012 185 E HN 0.287 nan 8.360 nan 0.000 0.482 186 G N 1.863 110.681 108.800 0.031 0.000 2.144 186 G HA2 -0.273 3.545 3.960 -0.236 0.000 0.218 186 G HA3 -0.273 3.545 3.960 -0.236 0.000 0.218 186 G C 0.123 175.047 174.900 0.039 0.000 0.988 186 G CA 0.123 45.240 45.100 0.030 0.000 0.659 186 G HN 0.148 nan 8.290 nan 0.000 0.522 187 M N 2.737 122.370 119.600 0.054 0.000 2.238 187 M HA 0.519 4.858 4.480 -0.236 0.000 0.350 187 M C 0.799 177.142 176.300 0.071 0.000 1.321 187 M CA 0.324 55.665 55.300 0.068 0.000 1.097 187 M CB 0.359 33.017 32.600 0.097 0.000 1.713 187 M HN 0.118 nan 8.290 nan 0.000 0.455 188 T N 7.969 122.558 114.554 0.059 0.000 2.769 188 T HA 0.407 4.616 4.350 -0.236 0.000 0.293 188 T C -0.222 174.528 174.700 0.083 0.000 0.931 188 T CA 0.154 62.288 62.100 0.058 0.000 1.139 188 T CB -0.383 68.508 68.868 0.037 0.000 0.881 188 T HN 0.654 nan 8.240 nan 0.000 0.532 189 M N 3.317 122.984 119.600 0.112 0.000 2.326 189 M HA 0.444 4.782 4.480 -0.236 0.000 0.306 189 M C -0.988 175.410 176.300 0.162 0.000 1.054 189 M CA -0.875 54.534 55.300 0.183 0.000 0.922 189 M CB 2.447 35.205 32.600 0.264 0.000 1.632 189 M HN 0.216 nan 8.290 nan 0.000 0.436 190 V N 4.037 124.047 119.914 0.161 0.000 2.357 190 V HA 0.492 4.470 4.120 -0.236 0.000 0.284 190 V C -0.594 175.630 176.094 0.218 0.000 1.018 190 V CA -0.737 61.652 62.300 0.148 0.000 0.841 190 V CB 1.500 33.365 31.823 0.071 0.000 0.991 190 V HN 0.624 nan 8.190 nan 0.000 0.437 191 V N 5.682 125.726 119.914 0.217 0.000 2.349 191 V HA 0.321 4.300 4.120 -0.236 0.000 0.284 191 V C 0.003 176.181 176.094 0.140 0.000 1.014 191 V CA -0.676 61.746 62.300 0.204 0.000 0.826 191 V CB 1.794 33.717 31.823 0.166 0.000 1.009 191 V HN 0.606 nan 8.190 nan 0.000 0.431 192 V N 4.582 124.569 119.914 0.121 0.000 2.415 192 V HA 0.485 4.464 4.120 -0.236 0.000 0.267 192 V C 0.466 176.598 176.094 0.063 0.000 1.042 192 V CA 0.584 62.939 62.300 0.091 0.000 1.000 192 V CB 0.820 32.709 31.823 0.111 0.000 1.015 192 V HN 0.980 nan 8.190 nan 0.000 0.478 193 T N 3.219 117.779 114.554 0.010 0.000 3.047 193 T HA 0.440 4.649 4.350 -0.236 0.000 0.340 193 T C -0.468 174.218 174.700 -0.024 0.000 1.421 193 T CA -0.523 61.596 62.100 0.031 0.000 1.090 193 T CB 1.026 69.888 68.868 -0.010 0.000 1.292 193 T HN 0.739 nan 8.240 nan 0.000 0.480 194 H N 1.506 120.717 119.070 0.235 0.000 2.469 194 H HA 0.365 4.779 4.556 -0.236 0.000 0.286 194 H C -0.027 175.495 175.328 0.323 0.000 1.106 194 H CA -0.355 55.898 56.048 0.342 0.000 1.055 194 H CB 0.522 30.376 29.762 0.154 0.000 1.618 194 H HN 0.259 nan 8.280 nan 0.000 0.559 195 E N 1.495 121.877 120.200 0.304 0.000 1.941 195 E HA -0.007 4.202 4.350 -0.236 0.000 0.275 195 E C 0.974 177.740 176.600 0.278 0.000 1.113 195 E CA -0.081 56.465 56.400 0.243 0.000 0.878 195 E CB 0.702 30.477 29.700 0.125 0.000 1.070 195 E HN 0.551 nan 8.360 nan 0.000 0.399 196 M N 2.454 122.183 119.600 0.214 0.000 2.067 196 M HA -0.129 4.210 4.480 -0.236 0.000 0.260 196 M C 1.779 178.069 176.300 -0.017 0.000 1.069 196 M CA 2.257 57.485 55.300 -0.121 0.000 1.117 196 M CB -0.265 32.041 32.600 -0.490 0.000 1.334 196 M HN 0.565 nan 8.290 nan 0.000 0.407 197 G N -0.078 108.740 108.800 0.030 0.000 2.503 197 G HA2 -0.327 3.491 3.960 -0.236 0.000 0.221 197 G HA3 -0.327 3.491 3.960 -0.236 0.000 0.221 197 G C 1.276 176.233 174.900 0.095 0.000 1.131 197 G CA 1.200 46.328 45.100 0.047 0.000 0.756 197 G HN 0.576 nan 8.290 nan 0.000 0.572 198 F N 2.328 122.291 119.950 0.022 0.000 2.075 198 F HA 0.086 4.472 4.527 -0.236 0.000 0.297 198 F C 2.831 178.659 175.800 0.046 0.000 1.113 198 F CA 1.570 59.581 58.000 0.019 0.000 1.218 198 F CB -0.466 38.536 39.000 0.003 0.000 0.984 198 F HN 0.231 nan 8.300 nan 0.000 0.472 199 A N 1.046 123.978 122.820 0.187 0.000 1.892 199 A HA -0.240 3.939 4.320 -0.236 0.000 0.218 199 A C 2.318 179.933 177.584 0.052 0.000 1.188 199 A CA 2.108 54.232 52.037 0.145 0.000 0.631 199 A CB -0.832 18.433 19.000 0.441 0.000 0.822 199 A HN 0.532 nan 8.150 nan 0.000 0.447 200 R N -0.758 119.823 120.500 0.135 0.000 2.081 200 R HA -0.108 4.090 4.340 -0.236 0.000 0.235 200 R C 2.321 178.599 176.300 -0.037 0.000 1.131 200 R CA 1.402 57.553 56.100 0.084 0.000 0.960 200 R CB -0.376 29.977 30.300 0.089 0.000 0.856 200 R HN 0.738 nan 8.270 nan 0.000 0.436 201 E N 0.586 120.730 120.200 -0.092 0.000 2.006 201 E HA -0.143 4.065 4.350 -0.236 0.000 0.192 201 E C 1.803 178.292 176.600 -0.185 0.000 0.993 201 E CA 1.848 58.174 56.400 -0.124 0.000 0.808 201 E CB 0.253 29.883 29.700 -0.117 0.000 0.764 201 E HN 0.267 nan 8.360 nan 0.000 0.449 202 V N -2.236 117.470 119.914 -0.346 0.000 3.660 202 V HA 0.376 4.355 4.120 -0.236 0.000 0.276 202 V C 0.836 176.752 176.094 -0.296 0.000 1.317 202 V CA 0.175 62.273 62.300 -0.336 0.000 1.097 202 V CB 0.191 31.763 31.823 -0.419 0.000 0.863 202 V HN 0.152 nan 8.190 nan 0.000 0.438 203 G N 0.380 109.004 108.800 -0.293 0.000 2.406 203 G HA2 0.305 4.124 3.960 -0.236 0.000 0.251 203 G HA3 0.305 4.124 3.960 -0.236 0.000 0.251 203 G C 0.118 174.955 174.900 -0.105 0.000 1.271 203 G CA 0.223 45.222 45.100 -0.169 0.000 0.859 203 G HN 0.281 nan 8.290 nan 0.000 0.540 204 D N 1.021 121.380 120.400 -0.069 0.000 2.259 204 D HA 0.067 4.566 4.640 -0.236 0.000 0.216 204 D C 1.091 177.358 176.300 -0.055 0.000 0.961 204 D CA 0.836 54.806 54.000 -0.051 0.000 0.878 204 D CB 0.654 41.438 40.800 -0.027 0.000 1.009 204 D HN 0.323 nan 8.370 nan 0.000 0.490 205 R N -0.356 120.112 120.500 -0.052 0.000 2.774 205 R HA 0.572 4.771 4.340 -0.236 0.000 0.272 205 R C -1.378 174.874 176.300 -0.080 0.000 1.000 205 R CA -0.628 55.433 56.100 -0.064 0.000 0.906 205 R CB 3.107 33.388 30.300 -0.031 0.000 1.227 205 R HN -0.242 nan 8.270 nan 0.000 0.468 206 V N 3.503 123.342 119.914 -0.126 0.000 2.487 206 V HA 0.450 4.429 4.120 -0.236 0.000 0.298 206 V C -0.722 175.334 176.094 -0.064 0.000 1.028 206 V CA -0.751 61.471 62.300 -0.131 0.000 0.860 206 V CB 1.751 33.366 31.823 -0.348 0.000 0.991 206 V HN 0.475 nan 8.190 nan 0.000 0.427 207 L N 5.167 126.383 121.223 -0.012 0.000 2.287 207 L HA 0.529 4.728 4.340 -0.236 0.000 0.287 207 L C -0.730 176.171 176.870 0.052 0.000 1.022 207 L CA -0.397 54.439 54.840 -0.006 0.000 0.814 207 L CB 1.353 43.380 42.059 -0.053 0.000 1.217 207 L HN 0.576 nan 8.230 nan 0.000 0.420 208 F N 5.136 125.035 119.950 -0.084 0.000 2.390 208 F HA 0.484 4.870 4.527 -0.236 0.000 0.361 208 F C -0.143 175.579 175.800 -0.131 0.000 1.124 208 F CA -0.600 57.349 58.000 -0.085 0.000 1.149 208 F CB 0.716 39.690 39.000 -0.043 0.000 1.160 208 F HN 0.400 nan 8.300 nan 0.000 0.501 209 M N 5.100 124.309 119.600 -0.652 0.000 2.363 209 M HA 0.298 4.637 4.480 -0.236 0.000 0.343 209 M C -1.316 174.408 176.300 -0.960 0.000 1.165 209 M CA -0.461 54.444 55.300 -0.658 0.000 1.046 209 M CB 1.627 34.007 32.600 -0.367 0.000 1.648 209 M HN 0.569 nan 8.290 nan 0.000 0.452 210 D N 0.990 120.978 120.400 -0.686 0.000 2.804 210 D HA 0.334 4.833 4.640 -0.236 0.000 0.209 210 D C 0.268 176.433 176.300 -0.225 0.000 1.314 210 D CA 0.595 54.294 54.000 -0.502 0.000 0.894 210 D CB 1.153 41.583 40.800 -0.618 0.000 1.615 210 D HN 0.832 nan 8.370 nan 0.000 0.571 211 G N 2.256 110.959 108.800 -0.162 0.000 2.225 211 G HA2 0.097 3.916 3.960 -0.236 0.000 0.267 211 G HA3 0.097 3.916 3.960 -0.236 0.000 0.267 211 G C 1.115 175.856 174.900 -0.264 0.000 1.024 211 G CA 1.119 46.147 45.100 -0.119 0.000 0.784 211 G HN 1.759 nan 8.290 nan 0.000 0.507 212 G N -2.926 105.688 108.800 -0.310 0.000 2.176 212 G HA2 -0.159 3.659 3.960 -0.236 0.000 0.232 212 G HA3 -0.159 3.659 3.960 -0.236 0.000 0.232 212 G C 0.168 174.728 174.900 -0.567 0.000 0.986 212 G CA 0.652 45.486 45.100 -0.442 0.000 0.643 212 G HN 1.309 nan 8.290 nan 0.000 0.522 213 Y N -0.246 119.926 120.300 -0.213 0.000 2.509 213 Y HA 0.706 5.115 4.550 -0.235 0.000 0.341 213 Y C 0.887 176.601 175.900 -0.309 0.000 1.038 213 Y CA -1.477 56.484 58.100 -0.233 0.000 1.089 213 Y CB 1.158 39.501 38.460 -0.194 0.000 1.241 213 Y HN 0.063 nan 8.280 nan 0.000 0.468 214 I N 3.431 123.934 120.570 -0.113 0.000 2.347 214 I HA 0.090 4.118 4.170 -0.236 0.000 0.294 214 I C 0.835 176.866 176.117 -0.143 0.000 1.090 214 I CA 0.480 61.669 61.300 -0.186 0.000 1.314 214 I CB 0.333 38.221 38.000 -0.187 0.000 1.423 214 I HN 0.725 nan 8.210 nan 0.000 0.503 215 I N 4.302 124.745 120.570 -0.212 0.000 2.406 215 I HA 0.003 4.032 4.170 -0.236 0.000 0.249 215 I C 1.044 177.096 176.117 -0.108 0.000 1.122 215 I CA 1.088 62.259 61.300 -0.216 0.000 1.431 215 I CB 0.236 38.050 38.000 -0.310 0.000 1.087 215 I HN 0.633 nan 8.210 nan 0.000 0.424 216 E N 0.314 120.542 120.200 0.047 0.000 2.392 216 E HA 0.265 4.474 4.350 -0.236 0.000 0.279 216 E C -1.351 175.288 176.600 0.064 0.000 0.964 216 E CA -0.530 55.914 56.400 0.074 0.000 0.777 216 E CB 2.047 31.826 29.700 0.131 0.000 1.249 216 E HN 0.217 nan 8.360 nan 0.000 0.449 217 E N 1.582 121.793 120.200 0.019 0.000 2.459 217 E HA 0.861 5.069 4.350 -0.236 0.000 0.275 217 E C -0.346 176.236 176.600 -0.030 0.000 0.987 217 E CA -0.878 55.517 56.400 -0.009 0.000 0.828 217 E CB 2.297 31.985 29.700 -0.020 0.000 1.428 217 E HN 0.663 nan 8.360 nan 0.000 0.457 218 G N 0.284 109.050 108.800 -0.057 0.000 2.368 218 G HA2 0.083 3.902 3.960 -0.236 0.000 0.302 218 G HA3 0.083 3.902 3.960 -0.236 0.000 0.302 218 G C -1.390 173.447 174.900 -0.105 0.000 1.329 218 G CA -1.007 44.054 45.100 -0.066 0.000 0.935 218 G HN 0.414 nan 8.290 nan 0.000 0.590 219 K N 0.916 121.260 120.400 -0.094 0.000 2.469 219 K HA 0.126 4.304 4.320 -0.236 0.000 0.274 219 K C -1.484 175.001 176.600 -0.192 0.000 0.983 219 K CA -0.605 55.615 56.287 -0.112 0.000 0.974 219 K CB 1.310 33.766 32.500 -0.074 0.000 0.913 219 K HN 0.082 nan 8.250 nan 0.000 0.493 220 P HA -0.239 nan 4.420 nan 0.000 0.214 220 P C 1.152 178.288 177.300 -0.273 0.000 1.163 220 P CA 1.327 64.168 63.100 -0.432 0.000 0.889 220 P CB 0.157 31.739 31.700 -0.197 0.000 0.790 221 E N -0.451 119.718 120.200 -0.052 0.000 2.065 221 E HA -0.265 3.943 4.350 -0.236 0.000 0.201 221 E C 1.533 178.128 176.600 -0.009 0.000 1.016 221 E CA 1.770 58.184 56.400 0.024 0.000 0.818 221 E CB -0.420 29.286 29.700 0.010 0.000 0.749 221 E HN 0.144 nan 8.360 nan 0.000 0.453 222 D N 0.434 120.800 120.400 -0.056 0.000 2.097 222 D HA -0.172 4.326 4.640 -0.236 0.000 0.195 222 D C 2.069 178.330 176.300 -0.065 0.000 0.989 222 D CA 0.816 54.786 54.000 -0.050 0.000 0.827 222 D CB -0.347 40.422 40.800 -0.052 0.000 0.966 222 D HN 0.242 nan 8.370 nan 0.000 0.456 223 L N -0.506 120.626 121.223 -0.152 0.000 2.156 223 L HA -0.101 4.098 4.340 -0.236 0.000 0.208 223 L C 1.981 178.790 176.870 -0.102 0.000 1.095 223 L CA 0.876 55.615 54.840 -0.169 0.000 0.770 223 L CB -0.038 41.861 42.059 -0.268 0.000 0.914 223 L HN -0.142 nan 8.230 nan 0.000 0.439 224 F N 0.064 119.960 119.950 -0.090 0.000 2.187 224 F HA -0.113 4.272 4.527 -0.236 0.000 0.295 224 F C 2.194 177.934 175.800 -0.100 0.000 1.091 224 F CA 0.956 58.871 58.000 -0.141 0.000 1.308 224 F CB -0.497 38.386 39.000 -0.195 0.000 1.030 224 F HN 0.175 nan 8.300 nan 0.000 0.487 225 D N -0.579 119.893 120.400 0.120 0.000 2.380 225 D HA 0.056 4.554 4.640 -0.236 0.000 0.212 225 D C 0.732 177.051 176.300 0.031 0.000 1.021 225 D CA 0.413 54.448 54.000 0.058 0.000 0.884 225 D CB 0.126 40.953 40.800 0.044 0.000 1.001 225 D HN 0.310 nan 8.370 nan 0.000 0.506 226 R N 0.936 121.450 120.500 0.022 0.000 2.674 226 R HA 0.323 4.521 4.340 -0.236 0.000 0.270 226 R C -2.967 173.338 176.300 0.009 0.000 1.492 226 R CA -1.257 54.851 56.100 0.012 0.000 1.624 226 R CB 0.611 30.914 30.300 0.006 0.000 1.307 226 R HN -0.134 nan 8.270 nan 0.000 0.683 227 P HA 0.047 nan 4.420 nan 0.000 0.271 227 P C -0.112 177.205 177.300 0.028 0.000 1.216 227 P CA -0.040 63.069 63.100 0.014 0.000 0.776 227 P CB 1.319 33.024 31.700 0.009 0.000 0.881 228 Q N 0.689 120.517 119.800 0.047 0.000 2.349 228 Q HA -0.007 4.191 4.340 -0.236 0.000 0.209 228 Q C 0.584 176.626 176.000 0.069 0.000 0.920 228 Q CA 0.971 56.803 55.803 0.049 0.000 0.901 228 Q CB -0.221 28.547 28.738 0.049 0.000 1.021 228 Q HN 0.679 nan 8.270 nan 0.000 0.519 229 H N 1.149 120.230 119.070 0.018 0.000 2.502 229 H HA 0.085 4.500 4.556 -0.235 0.000 0.327 229 H C 0.932 176.279 175.328 0.032 0.000 1.099 229 H CA -0.141 55.929 56.048 0.037 0.000 1.323 229 H CB 1.076 30.884 29.762 0.076 0.000 1.450 229 H HN -0.161 nan 8.280 nan 0.000 0.502 230 E N 3.680 123.829 120.200 -0.085 0.000 2.150 230 E HA -0.130 4.078 4.350 -0.236 0.000 0.193 230 E C 1.808 178.516 176.600 0.179 0.000 0.985 230 E CA 0.611 57.028 56.400 0.027 0.000 0.814 230 E CB 0.136 29.808 29.700 -0.046 0.000 0.752 230 E HN 0.621 nan 8.360 nan 0.000 0.466 231 R N 0.051 120.817 120.500 0.444 0.000 2.092 231 R HA -0.041 4.158 4.340 -0.236 0.000 0.231 231 R C 2.262 178.691 176.300 0.215 0.000 1.119 231 R CA 1.331 57.690 56.100 0.431 0.000 0.970 231 R CB -0.804 29.828 30.300 0.554 0.000 0.864 231 R HN 0.192 nan 8.270 nan 0.000 0.440 232 T N 1.337 115.897 114.554 0.010 0.000 2.708 232 T HA -0.094 4.114 4.350 -0.236 0.000 0.266 232 T C 1.804 176.392 174.700 -0.187 0.000 1.037 232 T CA 1.202 62.958 62.100 -0.573 0.000 1.146 232 T CB -0.013 68.653 68.868 -0.335 0.000 0.865 232 T HN 0.291 nan 8.240 nan 0.000 0.435 233 K N 1.344 121.735 120.400 -0.016 0.000 2.032 233 K HA -0.002 4.177 4.320 -0.236 0.000 0.209 233 K C 2.761 179.387 176.600 0.044 0.000 1.048 233 K CA 1.314 57.614 56.287 0.022 0.000 0.927 233 K CB -0.384 32.135 32.500 0.032 0.000 0.712 233 K HN 0.303 nan 8.250 nan 0.000 0.441 234 A N 1.091 123.958 122.820 0.078 0.000 1.902 234 A HA -0.178 4.001 4.320 -0.236 0.000 0.217 234 A C 2.019 179.677 177.584 0.123 0.000 1.181 234 A CA 1.240 53.336 52.037 0.100 0.000 0.623 234 A CB -0.701 18.378 19.000 0.133 0.000 0.818 234 A HN 0.388 nan 8.150 nan 0.000 0.443 235 F N -0.124 119.837 119.950 0.019 0.000 2.186 235 F HA -0.101 4.285 4.527 -0.236 0.000 0.299 235 F C 1.764 177.613 175.800 0.083 0.000 1.090 235 F CA 1.214 59.250 58.000 0.060 0.000 1.307 235 F CB -0.049 39.007 39.000 0.094 0.000 1.019 235 F HN 0.136 nan 8.300 nan 0.000 0.489 236 L N 0.142 121.367 121.223 0.004 0.000 2.046 236 L HA -0.177 4.022 4.340 -0.236 0.000 0.208 236 L C 2.574 179.453 176.870 0.016 0.000 1.077 236 L CA 1.674 56.568 54.840 0.089 0.000 0.747 236 L CB -1.475 40.669 42.059 0.142 0.000 0.896 236 L HN 0.086 nan 8.230 nan 0.000 0.432 237 S N -0.129 115.562 115.700 -0.015 0.000 2.399 237 S HA -0.193 4.136 4.470 -0.236 0.000 0.231 237 S C 1.657 176.210 174.600 -0.078 0.000 1.022 237 S CA 1.457 59.643 58.200 -0.023 0.000 0.983 237 S CB -0.216 62.982 63.200 -0.004 0.000 0.803 237 S HN 0.615 nan 8.310 nan 0.000 0.480 238 K N 0.389 120.701 120.400 -0.146 0.000 2.393 238 K HA 0.250 4.428 4.320 -0.236 0.000 0.193 238 K C 1.103 177.527 176.600 -0.293 0.000 1.026 238 K CA 0.349 56.532 56.287 -0.174 0.000 1.064 238 K CB 0.236 32.667 32.500 -0.114 0.000 0.833 238 K HN 0.195 nan 8.250 nan 0.000 0.521 239 V N -0.018 119.635 119.914 -0.435 0.000 2.996 239 V HA 0.239 4.217 4.120 -0.236 0.000 0.235 239 V C 0.326 176.051 176.094 -0.615 0.000 1.205 239 V CA 0.238 62.139 62.300 -0.665 0.000 1.225 239 V CB -0.087 31.050 31.823 -1.143 0.000 0.995 239 V HN 0.078 nan 8.190 nan 0.000 0.484 240 F N 0.000 119.835 119.950 -0.192 0.000 2.286 240 F HA 0.000 4.385 4.527 -0.236 0.000 0.279 240 F CA 0.000 57.909 58.000 -0.151 0.000 1.383 240 F CB 0.000 38.892 39.000 -0.181 0.000 1.145 240 F HN 0.000 nan 8.300 nan 0.000 0.574