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 1rzk_1_C DATA FIRST_RESID 1 DATA SEQUENCE KKVVLGKKGD TVELTcTASQ KKSIQFHWKN SNQIKILGNQ GSFLTKGPSK DATA SEQUENCE LNDRADSRRS LWDQGNFPLI IKNLKIEDSD TYIcEVEDQK EEVQLLVFGL DATA SEQUENCE TANSDTHLLQ GQSLTLTLES PPGSSPSVQc RSPRGKNIQG GKTLSVSQLE DATA SEQUENCE LQDSGTWTcT VLQNQKKVEF KIDIVVLAFQ K 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.634 176.600 0.056 0.000 0.988 1 K CA 0.000 56.312 56.287 0.042 0.000 0.838 1 K CB 0.000 32.523 32.500 0.038 0.000 1.064 2 K N 0.781 121.220 120.400 0.064 0.000 2.552 2 K HA 0.103 4.423 4.320 -0.000 0.000 0.276 2 K C -0.323 176.330 176.600 0.088 0.000 0.960 2 K CA 0.258 56.590 56.287 0.074 0.000 0.961 2 K CB 0.491 33.043 32.500 0.086 0.000 0.902 2 K HN 0.260 nan 8.250 nan 0.000 0.515 3 V N 2.239 122.204 119.914 0.085 0.000 2.777 3 V HA 0.330 4.450 4.120 -0.000 0.000 0.306 3 V C -0.857 175.289 176.094 0.086 0.000 1.112 3 V CA -0.965 61.391 62.300 0.093 0.000 0.917 3 V CB 2.393 34.270 31.823 0.090 0.000 1.018 3 V HN 0.454 nan 8.190 nan 0.000 0.426 4 V N 5.223 125.188 119.914 0.085 0.000 2.735 4 V HA 0.596 4.716 4.120 -0.000 0.000 0.310 4 V C -0.548 175.582 176.094 0.061 0.000 1.061 4 V CA -0.651 61.687 62.300 0.063 0.000 0.913 4 V CB 2.089 33.935 31.823 0.039 0.000 1.005 4 V HN 0.652 nan 8.190 nan 0.000 0.428 5 L N 3.123 124.390 121.223 0.073 0.000 2.334 5 L HA 0.958 5.298 4.340 -0.000 0.000 0.276 5 L C 0.451 177.346 176.870 0.042 0.000 1.014 5 L CA -0.370 54.530 54.840 0.099 0.000 0.815 5 L CB 1.963 44.162 42.059 0.233 0.000 1.268 5 L HN 0.819 nan 8.230 nan 0.000 0.428 6 G N 1.355 110.157 108.800 0.004 0.000 2.659 6 G HA2 0.547 4.507 3.960 -0.000 0.000 0.296 6 G HA3 0.547 4.507 3.960 -0.000 0.000 0.296 6 G C -1.498 173.394 174.900 -0.012 0.000 1.369 6 G CA -0.643 44.441 45.100 -0.027 0.000 0.937 6 G HN 0.454 nan 8.290 nan 0.000 0.485 7 K N 1.001 121.362 120.400 -0.065 0.000 2.183 7 K HA 0.264 4.584 4.320 -0.000 0.000 0.274 7 K C 0.208 176.821 176.600 0.021 0.000 1.009 7 K CA -0.660 55.584 56.287 -0.071 0.000 0.888 7 K CB 2.052 34.337 32.500 -0.359 0.000 1.078 7 K HN 0.503 nan 8.250 nan 0.000 0.459 8 K N 1.299 121.777 120.400 0.130 0.000 2.473 8 K HA -0.124 4.196 4.320 -0.000 0.000 0.277 8 K C 0.661 177.303 176.600 0.069 0.000 1.052 8 K CA 1.359 57.705 56.287 0.098 0.000 1.114 8 K CB -0.145 32.440 32.500 0.141 0.000 0.869 8 K HN 0.844 nan 8.250 nan 0.000 0.481 9 G N 2.695 111.514 108.800 0.032 0.000 2.175 9 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 9 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 9 G C -0.172 174.728 174.900 -0.000 0.000 0.982 9 G CA 0.255 45.368 45.100 0.021 0.000 0.641 9 G HN 0.762 nan 8.290 nan 0.000 0.527 10 D N -0.421 119.969 120.400 -0.016 0.000 2.494 10 D HA 0.724 5.364 4.640 -0.000 0.000 0.259 10 D C 0.026 176.300 176.300 -0.044 0.000 1.109 10 D CA 0.041 54.019 54.000 -0.036 0.000 1.040 10 D CB 1.349 42.114 40.800 -0.059 0.000 1.175 10 D HN -0.045 nan 8.370 nan 0.000 0.584 11 T N 0.450 114.973 114.554 -0.052 0.000 2.779 11 T HA 0.489 4.839 4.350 -0.000 0.000 0.280 11 T C -0.825 173.831 174.700 -0.073 0.000 0.987 11 T CA -0.503 61.560 62.100 -0.063 0.000 0.966 11 T CB 1.178 70.011 68.868 -0.057 0.000 0.933 11 T HN 0.203 nan 8.240 nan 0.000 0.442 12 V N 2.968 122.827 119.914 -0.093 0.000 2.815 12 V HA 0.685 4.805 4.120 -0.000 0.000 0.314 12 V C -0.810 175.208 176.094 -0.127 0.000 1.064 12 V CA -0.874 61.367 62.300 -0.098 0.000 0.952 12 V CB 1.947 33.708 31.823 -0.104 0.000 1.020 12 V HN 0.959 nan 8.190 nan 0.000 0.439 13 E N 5.459 125.592 120.200 -0.111 0.000 2.331 13 E HA 0.393 4.743 4.350 -0.000 0.000 0.243 13 E C -1.329 175.199 176.600 -0.121 0.000 0.925 13 E CA -0.594 55.727 56.400 -0.131 0.000 0.760 13 E CB 1.032 30.679 29.700 -0.088 0.000 1.254 13 E HN 0.747 nan 8.360 nan 0.000 0.419 14 L N 4.516 125.613 121.223 -0.210 0.000 2.361 14 L HA 0.217 4.557 4.340 -0.000 0.000 0.278 14 L C 1.123 177.990 176.870 -0.004 0.000 1.113 14 L CA -0.345 54.431 54.840 -0.107 0.000 0.849 14 L CB 0.305 42.230 42.059 -0.222 0.000 1.155 14 L HN 0.610 nan 8.230 nan 0.000 0.452 15 T N -0.048 114.596 114.554 0.150 0.000 2.814 15 T HA 0.474 4.824 4.350 -0.000 0.000 0.284 15 T C -0.133 174.816 174.700 0.415 0.000 0.998 15 T CA -0.668 61.551 62.100 0.198 0.000 0.935 15 T CB 1.881 70.808 68.868 0.097 0.000 1.167 15 T HN 0.749 nan 8.240 nan 0.000 0.545 16 c N 1.126 119.886 118.600 0.268 0.000 3.252 16 c HA 0.510 5.080 4.570 -0.000 0.000 0.447 16 c C -0.817 173.291 174.090 0.029 0.000 0.926 16 c CA -0.352 56.092 56.329 0.192 0.000 1.211 16 c CB 0.024 42.712 42.510 0.297 0.000 1.616 16 c HN 1.173 nan 8.230 nan 0.000 0.626 17 T N 4.622 119.162 114.554 -0.023 0.000 2.863 17 T HA 0.797 5.147 4.350 -0.000 0.000 0.285 17 T C 0.117 174.777 174.700 -0.067 0.000 1.009 17 T CA 0.077 62.106 62.100 -0.118 0.000 0.989 17 T CB 1.751 70.565 68.868 -0.089 0.000 1.004 17 T HN 1.258 nan 8.240 nan 0.000 0.455 18 A N 1.691 124.442 122.820 -0.114 0.000 2.293 18 A HA 0.616 4.936 4.320 -0.000 0.000 0.302 18 A C 1.579 179.156 177.584 -0.012 0.000 1.119 18 A CA -0.170 51.881 52.037 0.025 0.000 0.823 18 A CB 0.305 19.396 19.000 0.152 0.000 1.097 18 A HN 0.977 nan 8.150 nan 0.000 0.491 19 S N 1.614 117.323 115.700 0.015 0.000 2.414 19 S HA -0.258 4.212 4.470 -0.000 0.000 0.225 19 S C 1.019 175.617 174.600 -0.003 0.000 1.041 19 S CA 1.744 59.946 58.200 0.004 0.000 1.114 19 S CB -1.116 62.092 63.200 0.014 0.000 1.064 19 S HN 0.939 nan 8.310 nan 0.000 0.420 20 Q N 0.616 120.423 119.800 0.011 0.000 2.237 20 Q HA 0.539 4.879 4.340 -0.000 0.000 0.219 20 Q C -1.203 174.798 176.000 0.001 0.000 0.999 20 Q CA -0.989 54.819 55.803 0.008 0.000 0.959 20 Q CB 0.298 29.048 28.738 0.020 0.000 1.173 20 Q HN -0.030 nan 8.270 nan 0.000 0.527 21 K N 1.086 121.486 120.400 0.000 0.000 2.180 21 K HA 0.277 4.596 4.320 -0.000 0.000 0.250 21 K C -1.114 175.506 176.600 0.033 0.000 1.135 21 K CA 0.045 56.329 56.287 -0.004 0.000 1.037 21 K CB 0.240 32.734 32.500 -0.010 0.000 1.624 21 K HN 0.449 nan 8.250 nan 0.000 0.382 22 K N 0.586 121.028 120.400 0.070 0.000 2.565 22 K HA 0.222 4.542 4.320 -0.000 0.000 0.251 22 K C -1.062 175.671 176.600 0.220 0.000 0.956 22 K CA -0.312 56.043 56.287 0.114 0.000 0.809 22 K CB 1.543 34.096 32.500 0.088 0.000 1.267 22 K HN 0.241 nan 8.250 nan 0.000 0.438 23 S N 5.981 121.827 115.700 0.243 0.000 2.457 23 S HA 0.245 4.715 4.470 -0.000 0.000 0.294 23 S C 0.277 174.987 174.600 0.183 0.000 1.201 23 S CA -0.456 57.957 58.200 0.356 0.000 1.112 23 S CB -0.672 62.735 63.200 0.345 0.000 1.018 23 S HN 0.473 nan 8.310 nan 0.000 0.511 24 I N 1.796 122.427 120.570 0.102 0.000 3.445 24 I HA 0.599 4.769 4.170 -0.000 0.000 0.303 24 I C -0.241 175.724 176.117 -0.254 0.000 1.129 24 I CA -1.606 59.666 61.300 -0.046 0.000 0.989 24 I CB 1.159 39.175 38.000 0.027 0.000 1.314 24 I HN 0.334 nan 8.210 nan 0.000 0.488 25 Q N 1.536 121.228 119.800 -0.180 0.000 2.313 25 Q HA 0.433 4.773 4.340 -0.000 0.000 0.266 25 Q C -1.330 174.525 176.000 -0.242 0.000 0.989 25 Q CA 0.154 55.821 55.803 -0.227 0.000 0.890 25 Q CB 0.592 29.263 28.738 -0.112 0.000 1.200 25 Q HN 0.523 nan 8.270 nan 0.000 0.396 26 F N 0.310 119.902 119.950 -0.597 0.000 2.662 26 F HA 0.684 5.211 4.527 0.000 0.000 0.312 26 F C -1.571 173.932 175.800 -0.496 0.000 1.113 26 F CA -0.977 56.702 58.000 -0.535 0.000 0.951 26 F CB 1.586 40.117 39.000 -0.781 0.000 1.344 26 F HN 0.497 nan 8.300 nan 0.000 0.462 27 H N 0.406 119.348 119.070 -0.213 0.000 3.087 27 H HA 0.170 4.726 4.556 -0.000 0.000 0.348 27 H C -2.278 172.984 175.328 -0.110 0.000 1.092 27 H CA -0.849 55.071 56.048 -0.213 0.000 1.285 27 H CB 1.754 31.406 29.762 -0.183 0.000 1.875 27 H HN 0.861 nan 8.280 nan 0.000 0.512 28 W N 4.044 125.429 121.300 0.142 0.000 2.314 28 W HA 0.427 5.087 4.660 -0.000 0.000 0.310 28 W C 0.049 176.674 176.519 0.177 0.000 1.075 28 W CA -0.387 57.070 57.345 0.187 0.000 1.253 28 W CB 1.026 30.603 29.460 0.194 0.000 1.238 28 W HN 0.273 nan 8.180 nan 0.000 0.440 29 K N 2.341 122.929 120.400 0.313 0.000 2.352 29 K HA 0.470 4.790 4.320 -0.000 0.000 0.240 29 K C -0.340 176.393 176.600 0.222 0.000 1.017 29 K CA -1.205 55.213 56.287 0.219 0.000 0.851 29 K CB 1.645 34.197 32.500 0.085 0.000 1.261 29 K HN 0.419 nan 8.250 nan 0.000 0.451 30 N N -1.615 117.135 118.700 0.083 0.000 2.471 30 N HA 0.107 4.847 4.740 -0.000 0.000 0.288 30 N C 0.609 176.051 175.510 -0.113 0.000 1.220 30 N CA -0.508 52.459 53.050 -0.139 0.000 0.893 30 N CB 1.040 39.362 38.487 -0.274 0.000 1.256 30 N HN 0.511 nan 8.380 nan 0.000 0.534 31 S N 0.403 116.001 115.700 -0.171 0.000 2.408 31 S HA -0.347 4.123 4.470 -0.000 0.000 0.241 31 S C 0.952 175.514 174.600 -0.062 0.000 1.080 31 S CA 1.816 59.957 58.200 -0.099 0.000 1.109 31 S CB -1.063 62.074 63.200 -0.104 0.000 0.966 31 S HN 0.709 nan 8.310 nan 0.000 0.449 32 N N 1.916 120.579 118.700 -0.062 0.000 2.471 32 N HA 0.179 4.919 4.740 -0.000 0.000 0.205 32 N C 0.048 175.544 175.510 -0.024 0.000 1.251 32 N CA 0.403 53.432 53.050 -0.036 0.000 0.843 32 N CB -0.448 38.021 38.487 -0.030 0.000 1.044 32 N HN 0.592 nan 8.380 nan 0.000 0.461 33 Q N -1.224 118.562 119.800 -0.023 0.000 2.439 33 Q HA -0.219 4.121 4.340 -0.000 0.000 0.247 33 Q C -0.561 175.439 176.000 -0.000 0.000 0.899 33 Q CA 0.604 56.399 55.803 -0.013 0.000 1.201 33 Q CB -1.683 27.041 28.738 -0.022 0.000 1.608 33 Q HN 0.519 nan 8.270 nan 0.000 0.563 34 I N 1.472 122.050 120.570 0.012 0.000 2.471 34 I HA 0.052 4.222 4.170 -0.000 0.000 0.286 34 I C 0.642 176.800 176.117 0.069 0.000 1.079 34 I CA -0.052 61.266 61.300 0.031 0.000 1.398 34 I CB 0.699 38.720 38.000 0.035 0.000 1.403 34 I HN -0.024 nan 8.210 nan 0.000 0.530 35 K N 6.001 126.438 120.400 0.062 0.000 2.412 35 K HA 0.133 4.453 4.320 -0.000 0.000 0.284 35 K C 0.650 177.339 176.600 0.149 0.000 1.046 35 K CA -0.215 56.134 56.287 0.104 0.000 0.999 35 K CB 0.914 33.449 32.500 0.057 0.000 0.941 35 K HN 0.466 nan 8.250 nan 0.000 0.474 36 I N 3.163 123.868 120.570 0.225 0.000 2.368 36 I HA 0.056 4.226 4.170 -0.000 0.000 0.238 36 I C 0.761 176.988 176.117 0.182 0.000 1.076 36 I CA 1.036 62.469 61.300 0.221 0.000 1.397 36 I CB -0.827 37.356 38.000 0.306 0.000 1.141 36 I HN 0.583 nan 8.210 nan 0.000 0.430 37 L N -1.975 119.387 121.223 0.232 0.000 2.735 37 L HA 0.712 5.052 4.340 -0.000 0.000 0.258 37 L C -0.889 176.010 176.870 0.048 0.000 0.920 37 L CA -0.615 54.312 54.840 0.145 0.000 0.958 37 L CB 1.216 43.345 42.059 0.116 0.000 1.499 37 L HN 0.104 nan 8.230 nan 0.000 0.441 38 G N 1.985 110.623 108.800 -0.270 0.000 3.211 38 G HA2 0.625 4.585 3.960 -0.000 0.000 0.167 38 G HA3 0.625 4.585 3.960 -0.000 0.000 0.167 38 G C -1.272 172.940 174.900 -1.146 0.000 1.212 38 G CA -0.206 44.182 45.100 -1.188 0.000 0.928 38 G HN 1.006 nan 8.290 nan 0.000 0.607 39 N N -1.077 116.783 118.700 -1.401 0.000 2.329 39 N HA 0.319 5.059 4.740 -0.000 0.000 0.282 39 N C -1.593 173.663 175.510 -0.424 0.000 1.198 39 N CA -0.683 51.874 53.050 -0.822 0.000 0.790 39 N CB 2.560 40.293 38.487 -1.257 0.000 1.579 39 N HN 0.176 nan 8.380 nan 0.000 0.475 40 Q N 0.658 120.404 119.800 -0.089 0.000 2.647 40 Q HA 0.421 4.761 4.340 -0.000 0.000 0.400 40 Q C 0.751 176.794 176.000 0.071 0.000 0.959 40 Q CA 0.537 56.367 55.803 0.046 0.000 1.079 40 Q CB -0.315 28.541 28.738 0.196 0.000 1.351 40 Q HN 1.046 nan 8.270 nan 0.000 0.411 41 G N -0.039 108.737 108.800 -0.041 0.000 4.269 41 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.290 41 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.290 41 G C 0.913 175.827 174.900 0.023 0.000 1.570 41 G CA 0.386 45.473 45.100 -0.021 0.000 1.072 41 G HN 0.400 nan 8.290 nan 0.000 0.681 42 S N 0.816 116.436 115.700 -0.132 0.000 2.523 42 S HA 0.548 5.018 4.470 -0.000 0.000 0.217 42 S C 0.124 174.610 174.600 -0.190 0.000 0.996 42 S CA -0.006 58.099 58.200 -0.159 0.000 0.921 42 S CB 0.194 63.128 63.200 -0.444 0.000 0.829 42 S HN 0.341 nan 8.310 nan 0.000 0.495 43 F N 1.434 121.537 119.950 0.255 0.000 2.432 43 F HA 0.594 5.121 4.527 0.000 0.000 0.329 43 F C -0.159 175.815 175.800 0.290 0.000 1.076 43 F CA -1.726 56.402 58.000 0.214 0.000 1.018 43 F CB 0.566 39.630 39.000 0.107 0.000 1.201 43 F HN -0.076 nan 8.300 nan 0.000 0.489 44 L N 2.276 123.779 121.223 0.465 0.000 2.275 44 L HA 0.581 4.921 4.340 -0.000 0.000 0.288 44 L C -0.053 176.936 176.870 0.197 0.000 1.046 44 L CA -0.206 54.869 54.840 0.391 0.000 0.805 44 L CB 0.776 43.063 42.059 0.379 0.000 1.193 44 L HN 0.696 nan 8.230 nan 0.000 0.426 45 T N 1.991 116.591 114.554 0.077 0.000 2.779 45 T HA 0.538 4.888 4.350 -0.000 0.000 0.280 45 T C -0.271 174.466 174.700 0.062 0.000 0.987 45 T CA -0.836 61.301 62.100 0.063 0.000 0.966 45 T CB 0.845 69.748 68.868 0.057 0.000 0.933 45 T HN 0.659 nan 8.240 nan 0.000 0.442 46 K N 2.511 122.955 120.400 0.073 0.000 2.235 46 K HA 0.583 4.903 4.320 -0.000 0.000 0.266 46 K C 0.618 177.261 176.600 0.072 0.000 0.980 46 K CA -0.869 55.464 56.287 0.076 0.000 0.849 46 K CB 1.958 34.497 32.500 0.066 0.000 1.098 46 K HN 0.850 nan 8.250 nan 0.000 0.445 47 G N 2.130 110.981 108.800 0.086 0.000 2.537 47 G HA2 0.189 4.149 3.960 -0.000 0.000 0.297 47 G HA3 0.189 4.149 3.960 -0.000 0.000 0.297 47 G C -1.812 173.123 174.900 0.059 0.000 1.310 47 G CA -1.302 43.841 45.100 0.072 0.000 1.027 47 G HN 0.285 nan 8.290 nan 0.000 0.505 48 P HA -0.071 nan 4.420 nan 0.000 0.222 48 P C 1.265 178.593 177.300 0.047 0.000 1.142 48 P CA 1.049 64.172 63.100 0.038 0.000 0.788 48 P CB -0.032 31.684 31.700 0.027 0.000 0.767 49 S N 0.170 115.909 115.700 0.066 0.000 2.554 49 S HA -0.132 4.338 4.470 -0.000 0.000 0.290 49 S C 1.399 176.038 174.600 0.065 0.000 1.309 49 S CA -0.102 58.145 58.200 0.078 0.000 1.047 49 S CB 0.460 63.731 63.200 0.119 0.000 0.828 49 S HN 0.136 nan 8.310 nan 0.000 0.509 50 K N 1.016 121.455 120.400 0.064 0.000 2.365 50 K HA -0.021 4.299 4.320 -0.000 0.000 0.199 50 K C 0.937 177.568 176.600 0.052 0.000 1.045 50 K CA 0.583 56.900 56.287 0.050 0.000 0.962 50 K CB -0.266 32.262 32.500 0.047 0.000 0.759 50 K HN 0.628 nan 8.250 nan 0.000 0.469 51 L N 2.138 123.402 121.223 0.069 0.000 2.599 51 L HA -0.020 4.320 4.340 -0.000 0.000 0.230 51 L C 1.778 178.669 176.870 0.035 0.000 1.141 51 L CA 0.564 55.435 54.840 0.051 0.000 0.877 51 L CB -1.061 41.037 42.059 0.065 0.000 1.009 51 L HN 0.292 nan 8.230 nan 0.000 0.447 52 N N 1.584 120.310 118.700 0.043 0.000 2.020 52 N HA -0.275 4.465 4.740 -0.000 0.000 0.200 52 N C 1.124 176.650 175.510 0.026 0.000 1.054 52 N CA 2.325 55.398 53.050 0.038 0.000 0.874 52 N CB -0.075 38.435 38.487 0.037 0.000 1.075 52 N HN 0.500 nan 8.380 nan 0.000 0.446 53 D N -0.631 119.781 120.400 0.020 0.000 2.403 53 D HA -0.108 4.532 4.640 -0.000 0.000 0.227 53 D C 1.147 177.450 176.300 0.005 0.000 0.995 53 D CA 0.831 54.839 54.000 0.013 0.000 0.928 53 D CB -0.331 40.476 40.800 0.012 0.000 0.887 53 D HN 0.426 nan 8.370 nan 0.000 0.529 54 R N -0.868 119.632 120.500 0.000 0.000 2.521 54 R HA 0.439 4.779 4.340 -0.000 0.000 0.289 54 R C 0.347 176.627 176.300 -0.034 0.000 0.936 54 R CA 0.014 56.105 56.100 -0.015 0.000 1.089 54 R CB 1.048 31.338 30.300 -0.017 0.000 1.348 54 R HN 0.116 nan 8.270 nan 0.000 0.536 55 A N 1.191 123.996 122.820 -0.024 0.000 2.271 55 A HA 0.508 4.828 4.320 -0.000 0.000 0.288 55 A C -0.554 177.015 177.584 -0.025 0.000 1.094 55 A CA 0.027 52.035 52.037 -0.048 0.000 0.828 55 A CB 0.751 19.738 19.000 -0.021 0.000 1.091 55 A HN 0.109 nan 8.150 nan 0.000 0.493 56 D N -1.692 118.686 120.400 -0.036 0.000 2.951 56 D HA 0.313 4.953 4.640 -0.000 0.000 0.262 56 D C -0.497 175.819 176.300 0.028 0.000 1.110 56 D CA 0.173 54.184 54.000 0.018 0.000 0.724 56 D CB 1.065 41.866 40.800 0.002 0.000 1.516 56 D HN 0.541 nan 8.370 nan 0.000 0.447 57 S N 0.910 116.699 115.700 0.147 0.000 2.702 57 S HA 0.768 5.238 4.470 -0.000 0.000 0.272 57 S C -0.631 174.041 174.600 0.120 0.000 1.068 57 S CA -0.306 58.038 58.200 0.239 0.000 0.964 57 S CB 0.965 64.577 63.200 0.688 0.000 1.307 57 S HN 0.378 nan 8.310 nan 0.000 0.567 58 R N 0.332 120.910 120.500 0.130 0.000 2.734 58 R HA 0.426 4.766 4.340 -0.000 0.000 0.268 58 R C 0.915 176.909 176.300 -0.511 0.000 1.785 58 R CA -0.212 55.815 56.100 -0.122 0.000 1.461 58 R CB -0.016 30.255 30.300 -0.047 0.000 1.308 58 R HN 0.626 nan 8.270 nan 0.000 0.586 59 R N -0.129 119.832 120.500 -0.898 0.000 2.159 59 R HA -0.278 4.062 4.340 -0.000 0.000 0.249 59 R C 1.688 177.541 176.300 -0.745 0.000 1.136 59 R CA 2.403 57.629 56.100 -1.456 0.000 0.951 59 R CB -0.604 29.172 30.300 -0.874 0.000 0.876 59 R HN 0.599 nan 8.270 nan 0.000 0.440 60 S N 1.403 116.866 115.700 -0.395 0.000 2.380 60 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 60 S C 1.984 176.511 174.600 -0.122 0.000 1.043 60 S CA 1.427 59.508 58.200 -0.199 0.000 1.038 60 S CB -0.536 62.577 63.200 -0.144 0.000 0.872 60 S HN 0.300 nan 8.310 nan 0.000 0.456 61 L N -1.093 120.061 121.223 -0.116 0.000 2.492 61 L HA 0.088 4.428 4.340 -0.000 0.000 0.223 61 L C 2.339 179.261 176.870 0.086 0.000 1.132 61 L CA 0.233 55.057 54.840 -0.027 0.000 0.850 61 L CB -0.559 41.482 42.059 -0.031 0.000 0.966 61 L HN 0.344 nan 8.230 nan 0.000 0.454 62 W N 0.983 122.280 121.300 -0.005 0.000 2.342 62 W HA -0.186 4.474 4.660 -0.000 0.000 0.297 62 W C 2.145 178.715 176.519 0.085 0.000 1.213 62 W CA 0.512 57.940 57.345 0.138 0.000 1.251 62 W CB -0.919 28.754 29.460 0.354 0.000 1.136 62 W HN 0.226 nan 8.180 nan 0.000 0.526 63 D N -0.612 119.940 120.400 0.253 0.000 2.264 63 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 63 D C 1.203 177.535 176.300 0.053 0.000 0.966 63 D CA 1.137 55.223 54.000 0.144 0.000 0.864 63 D CB -0.313 40.537 40.800 0.085 0.000 0.933 63 D HN 0.145 nan 8.370 nan 0.000 0.499 64 Q N -0.330 119.465 119.800 -0.007 0.000 2.297 64 Q HA 0.351 4.691 4.340 -0.000 0.000 0.265 64 Q C 0.754 176.658 176.000 -0.160 0.000 0.904 64 Q CA -0.152 55.613 55.803 -0.063 0.000 0.969 64 Q CB 0.062 28.759 28.738 -0.067 0.000 1.115 64 Q HN 0.205 nan 8.270 nan 0.000 0.433 65 G N 1.122 109.812 108.800 -0.183 0.000 2.361 65 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.294 65 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.294 65 G C -0.024 174.316 174.900 -0.934 0.000 1.004 65 G CA 0.367 45.223 45.100 -0.406 0.000 0.870 65 G HN 0.385 nan 8.290 nan 0.000 0.510 66 N N -0.511 117.618 118.700 -0.952 0.000 2.372 66 N HA 0.611 5.351 4.740 -0.000 0.000 0.285 66 N C -0.796 174.191 175.510 -0.872 0.000 1.008 66 N CA -0.565 52.002 53.050 -0.806 0.000 0.880 66 N CB 0.778 39.083 38.487 -0.302 0.000 1.239 66 N HN 0.065 nan 8.380 nan 0.000 0.484 67 F N 3.917 123.747 119.950 -0.200 0.000 2.622 67 F HA 0.354 4.881 4.527 -0.000 0.000 0.338 67 F C -1.765 174.039 175.800 0.006 0.000 1.334 67 F CA -1.462 56.249 58.000 -0.482 0.000 1.179 67 F CB 1.135 38.955 39.000 -1.966 0.000 1.471 67 F HN 0.230 nan 8.300 nan 0.000 0.576 68 P HA -0.024 nan 4.420 nan 0.000 0.293 68 P C -0.386 176.819 177.300 -0.159 0.000 1.285 68 P CA -0.014 63.139 63.100 0.088 0.000 0.775 68 P CB 1.713 33.422 31.700 0.014 0.000 1.351 69 L N -0.337 120.595 121.223 -0.484 0.000 2.513 69 L HA 0.275 4.615 4.340 -0.000 0.000 0.256 69 L C -1.268 175.300 176.870 -0.504 0.000 1.163 69 L CA -0.617 53.749 54.840 -0.791 0.000 0.895 69 L CB 0.120 40.988 42.059 -1.985 0.000 1.076 69 L HN 0.044 nan 8.230 nan 0.000 0.491 70 I N 3.913 124.321 120.570 -0.270 0.000 2.471 70 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 70 I C 0.406 176.407 176.117 -0.194 0.000 1.079 70 I CA 0.467 61.650 61.300 -0.197 0.000 1.398 70 I CB 0.890 38.822 38.000 -0.114 0.000 1.403 70 I HN 0.319 nan 8.210 nan 0.000 0.530 71 I N 7.393 127.847 120.570 -0.194 0.000 2.389 71 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 71 I C 0.016 176.068 176.117 -0.108 0.000 0.999 71 I CA -0.891 60.311 61.300 -0.163 0.000 1.129 71 I CB 1.054 38.925 38.000 -0.214 0.000 1.288 71 I HN 0.602 nan 8.210 nan 0.000 0.444 72 K N 4.421 124.776 120.400 -0.075 0.000 2.210 72 K HA 0.369 4.689 4.320 -0.000 0.000 0.236 72 K C 0.204 176.782 176.600 -0.038 0.000 1.016 72 K CA -0.808 55.447 56.287 -0.053 0.000 0.913 72 K CB 0.983 33.458 32.500 -0.041 0.000 1.141 72 K HN 0.631 nan 8.250 nan 0.000 0.462 73 N N 0.303 118.987 118.700 -0.027 0.000 2.707 73 N HA -0.201 4.539 4.740 -0.000 0.000 0.253 73 N C -0.822 174.680 175.510 -0.013 0.000 0.998 73 N CA -0.213 52.829 53.050 -0.014 0.000 0.751 73 N CB -0.532 37.951 38.487 -0.007 0.000 0.920 73 N HN 0.441 nan 8.380 nan 0.000 0.539 74 L N 1.381 122.590 121.223 -0.023 0.000 2.615 74 L HA -0.020 4.320 4.340 -0.000 0.000 0.284 74 L C 0.306 177.175 176.870 -0.003 0.000 1.237 74 L CA 1.308 56.134 54.840 -0.024 0.000 0.905 74 L CB 0.388 42.424 42.059 -0.038 0.000 1.149 74 L HN 0.073 nan 8.230 nan 0.000 0.499 75 K N 4.909 125.309 120.400 0.001 0.000 2.203 75 K HA 0.303 4.623 4.320 -0.000 0.000 0.251 75 K C 1.163 177.767 176.600 0.007 0.000 0.944 75 K CA -0.852 55.443 56.287 0.013 0.000 0.829 75 K CB 1.575 34.086 32.500 0.018 0.000 1.125 75 K HN 0.360 nan 8.250 nan 0.000 0.430 76 I N 1.562 122.138 120.570 0.010 0.000 2.143 76 I HA -0.380 3.790 4.170 -0.000 0.000 0.245 76 I C 2.158 178.270 176.117 -0.009 0.000 1.068 76 I CA 1.630 62.925 61.300 -0.008 0.000 1.326 76 I CB -0.733 37.275 38.000 0.014 0.000 1.028 76 I HN 0.692 nan 8.210 nan 0.000 0.412 77 E N 0.531 120.739 120.200 0.013 0.000 2.265 77 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 77 E C 1.102 177.731 176.600 0.049 0.000 0.996 77 E CA 1.205 57.619 56.400 0.024 0.000 0.832 77 E CB -0.852 28.863 29.700 0.026 0.000 0.756 77 E HN 0.551 nan 8.360 nan 0.000 0.491 78 D N 1.274 121.708 120.400 0.058 0.000 2.392 78 D HA -0.038 4.602 4.640 -0.000 0.000 0.228 78 D C 0.280 176.691 176.300 0.185 0.000 1.003 78 D CA 0.396 54.470 54.000 0.122 0.000 0.917 78 D CB -0.033 40.800 40.800 0.055 0.000 0.890 78 D HN 0.024 nan 8.370 nan 0.000 0.532 79 S N 0.526 116.276 115.700 0.084 0.000 2.533 79 S HA 0.159 4.629 4.470 -0.000 0.000 0.282 79 S C -0.221 174.437 174.600 0.096 0.000 1.304 79 S CA 0.009 58.249 58.200 0.066 0.000 1.063 79 S CB 0.716 63.889 63.200 -0.047 0.000 0.881 79 S HN 0.167 nan 8.310 nan 0.000 0.493 80 D N 1.146 121.633 120.400 0.145 0.000 2.871 80 D HA 0.066 4.706 4.640 -0.000 0.000 0.330 80 D C -1.578 174.708 176.300 -0.024 0.000 1.364 80 D CA -0.360 53.609 54.000 -0.052 0.000 0.759 80 D CB 1.092 41.675 40.800 -0.361 0.000 1.325 80 D HN 0.405 nan 8.370 nan 0.000 0.452 81 T N 1.894 116.348 114.554 -0.166 0.000 3.145 81 T HA 0.352 4.702 4.350 -0.000 0.000 0.362 81 T C -0.726 173.920 174.700 -0.090 0.000 1.340 81 T CA -0.234 61.846 62.100 -0.032 0.000 1.069 81 T CB -0.621 68.236 68.868 -0.019 0.000 1.129 81 T HN 0.098 nan 8.240 nan 0.000 0.585 82 Y N 3.359 123.756 120.300 0.161 0.000 2.486 82 Y HA 0.342 4.892 4.550 -0.000 0.000 0.348 82 Y C 1.099 177.111 175.900 0.186 0.000 1.000 82 Y CA -1.126 57.123 58.100 0.249 0.000 1.253 82 Y CB -0.316 38.403 38.460 0.432 0.000 1.140 82 Y HN 0.484 nan 8.280 nan 0.000 0.526 83 I N 1.874 122.533 120.570 0.148 0.000 3.269 83 I HA 0.179 4.349 4.170 -0.000 0.000 0.287 83 I C 0.130 176.096 176.117 -0.252 0.000 1.152 83 I CA -0.531 60.755 61.300 -0.023 0.000 1.263 83 I CB 0.675 38.652 38.000 -0.038 0.000 1.439 83 I HN 0.553 nan 8.210 nan 0.000 0.637 84 c N 2.538 120.888 118.600 -0.417 0.000 3.027 84 c HA 0.228 4.798 4.570 -0.000 0.000 0.350 84 c C -0.432 173.448 174.090 -0.350 0.000 1.042 84 c CA -0.513 55.360 56.329 -0.760 0.000 1.350 84 c CB -0.409 41.360 42.510 -1.235 0.000 1.809 84 c HN 0.778 nan 8.230 nan 0.000 0.513 85 E N 3.229 123.302 120.200 -0.212 0.000 2.104 85 E HA 0.345 4.695 4.350 -0.000 0.000 0.278 85 E C -0.393 176.164 176.600 -0.071 0.000 1.127 85 E CA 0.067 56.404 56.400 -0.104 0.000 0.897 85 E CB 1.429 31.093 29.700 -0.059 0.000 1.043 85 E HN 0.505 nan 8.360 nan 0.000 0.410 86 V N 3.915 123.796 119.914 -0.056 0.000 2.638 86 V HA 0.097 4.217 4.120 -0.000 0.000 0.306 86 V C -0.220 175.873 176.094 -0.001 0.000 1.052 86 V CA -0.530 61.763 62.300 -0.012 0.000 0.885 86 V CB 1.294 33.141 31.823 0.040 0.000 0.999 86 V HN 0.910 nan 8.190 nan 0.000 0.424 87 E N 3.549 123.748 120.200 -0.001 0.000 2.202 87 E HA -0.309 4.041 4.350 -0.000 0.000 0.214 87 E C 0.160 176.758 176.600 -0.003 0.000 1.303 87 E CA 1.183 57.585 56.400 0.003 0.000 0.714 87 E CB -2.061 27.653 29.700 0.024 0.000 1.130 87 E HN 1.064 nan 8.360 nan 0.000 0.356 88 D N -2.225 118.167 120.400 -0.013 0.000 3.077 88 D HA -0.175 4.465 4.640 -0.000 0.000 0.212 88 D C -0.443 175.846 176.300 -0.018 0.000 1.125 88 D CA 1.806 55.797 54.000 -0.016 0.000 0.970 88 D CB -0.704 40.090 40.800 -0.011 0.000 1.110 88 D HN 0.515 nan 8.370 nan 0.000 0.419 89 Q N -0.063 119.724 119.800 -0.020 0.000 2.309 89 Q HA 0.577 4.917 4.340 -0.000 0.000 0.264 89 Q C -0.320 175.654 176.000 -0.044 0.000 1.008 89 Q CA -0.326 55.463 55.803 -0.024 0.000 0.853 89 Q CB 1.536 30.265 28.738 -0.015 0.000 1.314 89 Q HN 0.043 nan 8.270 nan 0.000 0.448 90 K N 2.109 122.482 120.400 -0.044 0.000 2.484 90 K HA 0.214 4.534 4.320 -0.000 0.000 0.226 90 K C -0.764 175.800 176.600 -0.060 0.000 1.031 90 K CA -0.147 56.103 56.287 -0.062 0.000 1.026 90 K CB 0.858 33.330 32.500 -0.046 0.000 1.412 90 K HN 0.523 nan 8.250 nan 0.000 0.492 91 E N 2.242 122.388 120.200 -0.090 0.000 2.467 91 E HA -0.031 4.319 4.350 -0.000 0.000 0.321 91 E C -0.702 175.868 176.600 -0.049 0.000 1.388 91 E CA 0.104 56.465 56.400 -0.064 0.000 1.508 91 E CB -0.041 29.615 29.700 -0.074 0.000 1.250 91 E HN 0.364 nan 8.360 nan 0.000 0.500 92 E N 1.435 121.624 120.200 -0.018 0.000 2.614 92 E HA -0.008 4.342 4.350 -0.000 0.000 0.245 92 E C -0.555 176.095 176.600 0.084 0.000 1.039 92 E CA 0.163 56.580 56.400 0.027 0.000 0.948 92 E CB 0.905 30.617 29.700 0.021 0.000 0.937 92 E HN 0.079 nan 8.360 nan 0.000 0.498 93 V N 3.753 123.768 119.914 0.167 0.000 2.581 93 V HA 0.228 4.348 4.120 -0.000 0.000 0.303 93 V C -0.577 175.660 176.094 0.239 0.000 1.041 93 V CA -0.658 61.767 62.300 0.209 0.000 0.907 93 V CB 2.014 34.013 31.823 0.293 0.000 0.994 93 V HN 0.609 nan 8.190 nan 0.000 0.442 94 Q N 4.069 123.976 119.800 0.178 0.000 2.230 94 Q HA 0.662 5.002 4.340 -0.000 0.000 0.248 94 Q C -1.400 174.704 176.000 0.173 0.000 0.915 94 Q CA -0.279 55.624 55.803 0.166 0.000 0.900 94 Q CB 1.716 30.521 28.738 0.112 0.000 1.229 94 Q HN 0.780 nan 8.270 nan 0.000 0.439 95 L N 3.975 125.305 121.223 0.179 0.000 2.441 95 L HA 0.498 4.838 4.340 -0.000 0.000 0.270 95 L C -2.129 174.757 176.870 0.027 0.000 0.973 95 L CA -0.470 54.441 54.840 0.119 0.000 0.842 95 L CB 1.628 43.791 42.059 0.173 0.000 1.239 95 L HN 0.557 nan 8.230 nan 0.000 0.406 96 L N 6.384 127.561 121.223 -0.077 0.000 2.305 96 L HA 0.561 4.901 4.340 -0.000 0.000 0.284 96 L C -0.544 176.011 176.870 -0.525 0.000 1.013 96 L CA -0.565 54.075 54.840 -0.332 0.000 0.819 96 L CB 1.827 43.687 42.059 -0.331 0.000 1.227 96 L HN 0.330 nan 8.230 nan 0.000 0.417 97 V N 4.852 124.443 119.914 -0.540 0.000 2.293 97 V HA 0.389 4.509 4.120 -0.000 0.000 0.275 97 V C -0.087 175.776 176.094 -0.386 0.000 1.021 97 V CA -0.469 61.621 62.300 -0.350 0.000 0.815 97 V CB 0.648 32.391 31.823 -0.133 0.000 1.025 97 V HN 0.363 nan 8.190 nan 0.000 0.448 98 F N 1.940 121.986 119.950 0.159 0.000 2.403 98 F HA 0.808 5.335 4.527 -0.000 0.000 0.326 98 F C 0.955 176.960 175.800 0.341 0.000 1.081 98 F CA -0.971 57.159 58.000 0.216 0.000 1.041 98 F CB 1.660 40.818 39.000 0.264 0.000 1.234 98 F HN 0.460 nan 8.300 nan 0.000 0.503 99 G N 2.347 111.376 108.800 0.382 0.000 2.782 99 G HA2 0.540 4.500 3.960 -0.000 0.000 0.280 99 G HA3 0.540 4.500 3.960 -0.000 0.000 0.280 99 G C -1.565 173.205 174.900 -0.217 0.000 1.526 99 G CA -0.527 44.715 45.100 0.236 0.000 1.083 99 G HN 0.533 nan 8.290 nan 0.000 0.552 100 L N 3.021 123.647 121.223 -0.995 0.000 2.260 100 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 100 L C 0.276 176.900 176.870 -0.410 0.000 1.057 100 L CA -0.398 53.902 54.840 -0.900 0.000 0.811 100 L CB 1.511 42.679 42.059 -1.485 0.000 1.184 100 L HN 0.610 nan 8.230 nan 0.000 0.429 101 T N 0.735 115.156 114.554 -0.221 0.000 2.965 101 T HA 0.656 5.006 4.350 -0.000 0.000 0.306 101 T C -0.092 174.549 174.700 -0.099 0.000 0.991 101 T CA -0.748 61.288 62.100 -0.108 0.000 1.001 101 T CB 1.570 70.406 68.868 -0.054 0.000 0.984 101 T HN 0.568 nan 8.240 nan 0.000 0.446 102 A N 3.849 126.615 122.820 -0.090 0.000 2.448 102 A HA 0.368 4.688 4.320 -0.000 0.000 0.239 102 A C 0.892 178.438 177.584 -0.063 0.000 1.080 102 A CA -0.342 51.640 52.037 -0.092 0.000 0.779 102 A CB -0.109 18.834 19.000 -0.094 0.000 1.026 102 A HN 0.979 nan 8.150 nan 0.000 0.499 103 N N -0.021 118.641 118.700 -0.064 0.000 2.284 103 N HA 0.026 4.766 4.740 -0.000 0.000 0.210 103 N C 0.823 176.314 175.510 -0.031 0.000 1.029 103 N CA 0.484 53.507 53.050 -0.044 0.000 1.039 103 N CB -0.314 38.146 38.487 -0.045 0.000 1.268 103 N HN 0.630 nan 8.380 nan 0.000 0.546 104 S N 1.308 116.990 115.700 -0.031 0.000 2.558 104 S HA -0.093 4.377 4.470 -0.000 0.000 0.287 104 S C -0.122 174.477 174.600 -0.002 0.000 1.321 104 S CA -0.322 57.868 58.200 -0.017 0.000 1.048 104 S CB 0.088 63.278 63.200 -0.017 0.000 0.844 104 S HN 0.229 nan 8.310 nan 0.000 0.512 105 D N 1.866 122.276 120.400 0.017 0.000 2.567 105 D HA -0.109 4.531 4.640 -0.000 0.000 0.228 105 D C 1.718 178.078 176.300 0.100 0.000 1.185 105 D CA 1.242 55.277 54.000 0.059 0.000 0.874 105 D CB 0.586 41.415 40.800 0.048 0.000 1.219 105 D HN 0.707 nan 8.370 nan 0.000 0.494 106 T N 0.328 114.978 114.554 0.160 0.000 2.849 106 T HA -0.223 4.127 4.350 -0.000 0.000 0.270 106 T C 0.748 175.477 174.700 0.049 0.000 1.066 106 T CA 1.125 63.275 62.100 0.083 0.000 1.130 106 T CB -0.516 68.386 68.868 0.057 0.000 0.864 106 T HN 0.445 nan 8.240 nan 0.000 0.481 107 H N 1.069 120.137 119.070 -0.004 0.000 2.800 107 H HA 0.682 5.238 4.556 -0.000 0.000 0.291 107 H C -0.349 174.977 175.328 -0.004 0.000 1.076 107 H CA -1.002 55.047 56.048 0.003 0.000 1.452 107 H CB 0.395 30.160 29.762 0.005 0.000 1.461 107 H HN 0.300 nan 8.280 nan 0.000 0.488 108 L N 4.074 125.345 121.223 0.081 0.000 2.470 108 L HA 0.285 4.625 4.340 -0.000 0.000 0.268 108 L C -0.649 176.249 176.870 0.048 0.000 0.964 108 L CA -1.155 53.713 54.840 0.048 0.000 0.839 108 L CB 1.483 43.548 42.059 0.011 0.000 1.276 108 L HN 0.430 nan 8.230 nan 0.000 0.403 109 L N 2.681 123.933 121.223 0.049 0.000 2.424 109 L HA -0.059 4.281 4.340 -0.000 0.000 0.283 109 L C 0.377 177.290 176.870 0.072 0.000 1.303 109 L CA 0.984 55.863 54.840 0.065 0.000 0.819 109 L CB 0.138 42.233 42.059 0.059 0.000 1.066 109 L HN 0.748 nan 8.230 nan 0.000 0.593 110 Q N -0.350 119.512 119.800 0.103 0.000 2.256 110 Q HA 0.440 4.780 4.340 -0.000 0.000 0.254 110 Q C 0.620 176.672 176.000 0.087 0.000 0.916 110 Q CA 0.438 56.294 55.803 0.089 0.000 0.932 110 Q CB 0.736 29.528 28.738 0.090 0.000 1.207 110 Q HN 0.839 nan 8.270 nan 0.000 0.426 111 G N 2.631 111.467 108.800 0.061 0.000 2.527 111 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 111 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 111 G C 0.247 175.172 174.900 0.040 0.000 1.177 111 G CA 0.213 45.344 45.100 0.052 0.000 0.695 111 G HN 0.677 nan 8.290 nan 0.000 0.517 112 Q N 1.280 121.104 119.800 0.040 0.000 2.523 112 Q HA 0.391 4.731 4.340 -0.000 0.000 0.283 112 Q C 0.497 176.500 176.000 0.005 0.000 1.140 112 Q CA 0.871 56.686 55.803 0.021 0.000 0.981 112 Q CB 0.299 29.047 28.738 0.017 0.000 1.310 112 Q HN 0.478 nan 8.270 nan 0.000 0.483 113 S N 1.381 117.076 115.700 -0.009 0.000 2.578 113 S HA 0.417 4.887 4.470 -0.000 0.000 0.283 113 S C -0.918 173.649 174.600 -0.056 0.000 1.195 113 S CA -0.868 57.315 58.200 -0.027 0.000 1.050 113 S CB 0.736 63.921 63.200 -0.024 0.000 1.012 113 S HN 0.507 nan 8.310 nan 0.000 0.511 114 L N 4.766 125.932 121.223 -0.096 0.000 2.287 114 L HA 0.523 4.863 4.340 -0.000 0.000 0.287 114 L C -0.839 175.940 176.870 -0.152 0.000 1.022 114 L CA -0.121 54.631 54.840 -0.147 0.000 0.814 114 L CB 0.866 42.777 42.059 -0.246 0.000 1.217 114 L HN 0.688 nan 8.230 nan 0.000 0.420 115 T N 6.662 121.142 114.554 -0.122 0.000 2.767 115 T HA 0.544 4.894 4.350 -0.000 0.000 0.284 115 T C 0.117 174.743 174.700 -0.123 0.000 0.973 115 T CA -0.388 61.647 62.100 -0.108 0.000 0.996 115 T CB 1.317 70.140 68.868 -0.074 0.000 0.927 115 T HN 0.460 nan 8.240 nan 0.000 0.456 116 L N 3.005 124.150 121.223 -0.130 0.000 2.329 116 L HA 0.572 4.912 4.340 -0.000 0.000 0.279 116 L C 0.116 176.918 176.870 -0.112 0.000 1.014 116 L CA -0.797 53.960 54.840 -0.138 0.000 0.814 116 L CB 1.827 43.788 42.059 -0.163 0.000 1.257 116 L HN 0.587 nan 8.230 nan 0.000 0.424 117 T N 3.674 118.160 114.554 -0.113 0.000 2.809 117 T HA 0.410 4.760 4.350 -0.000 0.000 0.284 117 T C -0.645 173.987 174.700 -0.113 0.000 0.992 117 T CA -0.361 61.685 62.100 -0.090 0.000 0.957 117 T CB 1.733 70.563 68.868 -0.063 0.000 0.942 117 T HN 0.244 nan 8.240 nan 0.000 0.439 118 L N 3.638 124.804 121.223 -0.094 0.000 2.262 118 L HA 0.466 4.806 4.340 -0.000 0.000 0.288 118 L C 0.235 177.105 176.870 0.001 0.000 1.035 118 L CA -0.322 54.463 54.840 -0.091 0.000 0.820 118 L CB 0.618 42.620 42.059 -0.094 0.000 1.204 118 L HN 0.609 nan 8.230 nan 0.000 0.424 119 E N 3.179 123.392 120.200 0.022 0.000 2.290 119 E HA 0.364 4.713 4.350 -0.000 0.000 0.277 119 E C -0.939 175.757 176.600 0.161 0.000 1.035 119 E CA -0.041 56.400 56.400 0.068 0.000 0.873 119 E CB 0.793 30.524 29.700 0.051 0.000 1.029 119 E HN 0.671 nan 8.360 nan 0.000 0.419 120 S N 4.211 120.008 115.700 0.163 0.000 2.618 120 S HA 0.592 5.062 4.470 -0.000 0.000 0.277 120 S C -2.667 172.004 174.600 0.118 0.000 1.138 120 S CA -1.460 56.887 58.200 0.244 0.000 0.844 120 S CB 1.499 64.936 63.200 0.396 0.000 1.127 120 S HN 0.428 nan 8.310 nan 0.000 0.474 121 P HA 0.409 nan 4.420 nan 0.000 0.274 121 P C -2.807 174.529 177.300 0.061 0.000 1.246 121 P CA -1.307 61.810 63.100 0.030 0.000 0.795 121 P CB -0.784 30.900 31.700 -0.028 0.000 1.006 122 P HA 0.116 nan 4.420 nan 0.000 0.272 122 P C 0.757 178.086 177.300 0.048 0.000 1.230 122 P CA 0.743 63.868 63.100 0.042 0.000 0.788 122 P CB -0.082 31.634 31.700 0.027 0.000 0.949 123 G N 0.190 109.018 108.800 0.048 0.000 2.258 123 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.274 123 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.274 123 G C 0.185 175.128 174.900 0.073 0.000 1.021 123 G CA 0.478 45.608 45.100 0.050 0.000 0.798 123 G HN 0.718 nan 8.290 nan 0.000 0.507 124 S N -0.732 115.027 115.700 0.098 0.000 2.605 124 S HA 0.708 5.178 4.470 -0.000 0.000 0.308 124 S C -0.055 174.630 174.600 0.141 0.000 1.113 124 S CA 0.165 58.458 58.200 0.155 0.000 1.049 124 S CB 1.539 64.881 63.200 0.237 0.000 1.001 124 S HN 0.578 nan 8.310 nan 0.000 0.480 125 S N 6.316 122.081 115.700 0.107 0.000 2.252 125 S HA 0.434 4.904 4.470 -0.000 0.000 0.187 125 S C -2.511 172.096 174.600 0.011 0.000 1.587 125 S CA -0.799 57.434 58.200 0.053 0.000 1.215 125 S CB 1.092 64.314 63.200 0.037 0.000 1.085 125 S HN 0.694 nan 8.310 nan 0.000 0.466 126 P HA 0.429 nan 4.420 nan 0.000 0.278 126 P C -0.965 176.256 177.300 -0.131 0.000 1.266 126 P CA -0.670 62.323 63.100 -0.179 0.000 0.807 126 P CB 1.040 32.410 31.700 -0.550 0.000 1.094 127 S N -0.495 115.132 115.700 -0.122 0.000 2.733 127 S HA 0.442 4.912 4.470 -0.000 0.000 0.307 127 S C -0.014 174.543 174.600 -0.072 0.000 1.127 127 S CA -0.718 57.438 58.200 -0.074 0.000 1.097 127 S CB 0.163 63.340 63.200 -0.039 0.000 1.003 127 S HN 0.209 nan 8.310 nan 0.000 0.477 128 V N 2.412 122.285 119.914 -0.067 0.000 2.953 128 V HA 0.575 4.695 4.120 -0.000 0.000 0.304 128 V C 0.281 176.376 176.094 0.002 0.000 1.073 128 V CA -0.527 61.750 62.300 -0.039 0.000 1.064 128 V CB 1.247 33.039 31.823 -0.052 0.000 1.047 128 V HN 0.997 nan 8.190 nan 0.000 0.478 129 Q N 1.672 121.493 119.800 0.035 0.000 3.068 129 Q HA 0.287 4.627 4.340 -0.000 0.000 0.209 129 Q C -1.425 174.639 176.000 0.105 0.000 0.802 129 Q CA -0.378 55.462 55.803 0.061 0.000 0.848 129 Q CB 1.294 30.055 28.738 0.039 0.000 1.459 129 Q HN 0.874 nan 8.270 nan 0.000 0.455 130 c N 1.692 120.397 118.600 0.175 0.000 2.580 130 c HA 0.600 5.170 4.570 -0.000 0.000 0.371 130 c C 0.305 174.530 174.090 0.224 0.000 1.308 130 c CA -0.444 56.059 56.329 0.291 0.000 2.428 130 c CB 0.634 43.451 42.510 0.512 0.000 2.529 130 c HN 0.772 nan 8.230 nan 0.000 0.657 131 R N 0.893 121.445 120.500 0.087 0.000 2.521 131 R HA 0.340 4.680 4.340 -0.000 0.000 0.295 131 R C 0.076 175.969 176.300 -0.680 0.000 1.183 131 R CA 0.195 56.165 56.100 -0.216 0.000 0.957 131 R CB 1.042 31.269 30.300 -0.121 0.000 1.171 131 R HN 1.006 nan 8.270 nan 0.000 0.494 132 S N 3.156 118.008 115.700 -1.413 0.000 2.553 132 S HA 0.043 4.513 4.470 -0.000 0.000 0.271 132 S C -1.487 172.592 174.600 -0.868 0.000 1.362 132 S CA -0.620 56.404 58.200 -1.959 0.000 1.010 132 S CB 0.519 62.896 63.200 -1.372 0.000 0.865 132 S HN 0.437 nan 8.310 nan 0.000 0.543 133 P HA -0.016 nan 4.420 nan 0.000 0.222 133 P C 1.477 178.644 177.300 -0.221 0.000 1.147 133 P CA 0.994 63.918 63.100 -0.293 0.000 0.790 133 P CB 0.074 31.677 31.700 -0.161 0.000 0.780 134 R N -1.688 118.663 120.500 -0.248 0.000 2.087 134 R HA 0.219 4.559 4.340 -0.000 0.000 0.213 134 R C 1.403 177.600 176.300 -0.172 0.000 1.137 134 R CA 1.525 57.527 56.100 -0.162 0.000 1.022 134 R CB -0.004 30.226 30.300 -0.117 0.000 0.920 134 R HN 0.206 nan 8.270 nan 0.000 0.451 135 G N -0.235 108.425 108.800 -0.234 0.000 4.511 135 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.220 135 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.220 135 G C -0.847 173.944 174.900 -0.182 0.000 0.733 135 G CA -0.677 44.311 45.100 -0.188 0.000 0.897 135 G HN 0.035 nan 8.290 nan 0.000 0.691 136 K N 1.927 122.187 120.400 -0.234 0.000 2.367 136 K HA 0.018 4.338 4.320 -0.000 0.000 0.275 136 K C 0.333 176.886 176.600 -0.078 0.000 1.125 136 K CA 0.487 56.703 56.287 -0.117 0.000 1.133 136 K CB 0.132 32.618 32.500 -0.023 0.000 0.875 136 K HN 0.446 nan 8.250 nan 0.000 0.467 137 N N 3.063 121.754 118.700 -0.015 0.000 2.389 137 N HA 0.035 4.775 4.740 -0.000 0.000 0.237 137 N C 0.477 176.027 175.510 0.068 0.000 1.148 137 N CA -0.351 52.709 53.050 0.016 0.000 0.854 137 N CB -0.518 37.968 38.487 -0.000 0.000 1.115 137 N HN 0.530 nan 8.380 nan 0.000 0.492 138 I N -2.331 118.314 120.570 0.124 0.000 2.948 138 I HA -0.097 4.072 4.170 -0.000 0.000 0.303 138 I C -0.304 175.871 176.117 0.097 0.000 1.224 138 I CA 0.176 61.550 61.300 0.124 0.000 1.442 138 I CB 0.475 38.581 38.000 0.177 0.000 1.328 138 I HN 0.133 nan 8.210 nan 0.000 0.578 139 Q N 4.485 124.319 119.800 0.057 0.000 2.301 139 Q HA 0.751 5.091 4.340 -0.000 0.000 0.267 139 Q C -0.293 175.717 176.000 0.017 0.000 1.035 139 Q CA -0.920 54.904 55.803 0.035 0.000 0.856 139 Q CB 2.284 31.035 28.738 0.022 0.000 1.337 139 Q HN 0.999 nan 8.270 nan 0.000 0.450 140 G N -0.341 108.460 108.800 0.003 0.000 2.413 140 G HA2 0.385 4.345 3.960 -0.000 0.000 0.285 140 G HA3 0.385 4.345 3.960 -0.000 0.000 0.285 140 G C 0.304 175.187 174.900 -0.028 0.000 1.337 140 G CA -0.166 44.925 45.100 -0.014 0.000 1.324 140 G HN 0.663 nan 8.290 nan 0.000 0.611 141 G N 1.769 110.553 108.800 -0.026 0.000 2.587 141 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 141 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 141 G C 1.512 176.381 174.900 -0.051 0.000 1.240 141 G CA 1.758 46.837 45.100 -0.036 0.000 0.794 141 G HN 0.692 nan 8.290 nan 0.000 0.580 142 K N -1.560 118.817 120.400 -0.038 0.000 2.367 142 K HA 0.224 4.544 4.320 -0.000 0.000 0.198 142 K C -0.014 176.558 176.600 -0.047 0.000 1.132 142 K CA 0.491 56.755 56.287 -0.038 0.000 0.941 142 K CB 0.678 33.169 32.500 -0.015 0.000 1.052 142 K HN 0.215 nan 8.250 nan 0.000 0.507 143 T N 1.422 115.951 114.554 -0.042 0.000 2.906 143 T HA 0.468 4.818 4.350 -0.000 0.000 0.302 143 T C -1.029 173.642 174.700 -0.049 0.000 1.002 143 T CA -0.664 61.406 62.100 -0.050 0.000 0.988 143 T CB 1.220 70.065 68.868 -0.039 0.000 0.972 143 T HN -0.133 nan 8.240 nan 0.000 0.447 144 L N 1.859 123.044 121.223 -0.064 0.000 2.440 144 L HA 0.861 5.201 4.340 -0.000 0.000 0.262 144 L C 0.515 177.340 176.870 -0.076 0.000 1.072 144 L CA -0.233 54.572 54.840 -0.058 0.000 0.798 144 L CB 1.158 43.183 42.059 -0.057 0.000 1.307 144 L HN 0.624 nan 8.230 nan 0.000 0.475 145 S N -1.382 114.275 115.700 -0.072 0.000 2.586 145 S HA 0.470 4.940 4.470 -0.000 0.000 0.277 145 S C -1.519 173.039 174.600 -0.071 0.000 1.131 145 S CA -0.671 57.477 58.200 -0.086 0.000 0.848 145 S CB 1.790 64.956 63.200 -0.057 0.000 1.091 145 S HN 0.164 nan 8.310 nan 0.000 0.453 146 V N 3.155 123.013 119.914 -0.093 0.000 2.257 146 V HA 0.252 4.372 4.120 -0.000 0.000 0.269 146 V C 1.182 177.267 176.094 -0.015 0.000 1.040 146 V CA -0.199 62.076 62.300 -0.042 0.000 0.813 146 V CB 0.307 32.080 31.823 -0.082 0.000 1.065 146 V HN 1.007 nan 8.190 nan 0.000 0.457 147 S N 3.271 118.973 115.700 0.004 0.000 2.429 147 S HA -0.293 4.177 4.470 -0.000 0.000 0.263 147 S C 0.991 175.598 174.600 0.012 0.000 1.084 147 S CA 1.817 60.021 58.200 0.007 0.000 1.284 147 S CB -0.160 63.050 63.200 0.016 0.000 1.192 147 S HN 0.751 nan 8.310 nan 0.000 0.436 148 Q N 0.635 120.450 119.800 0.026 0.000 2.394 148 Q HA 0.510 4.850 4.340 -0.000 0.000 0.259 148 Q C -1.334 174.692 176.000 0.045 0.000 1.021 148 Q CA -0.161 55.661 55.803 0.030 0.000 0.805 148 Q CB 1.252 30.008 28.738 0.031 0.000 1.226 148 Q HN 0.255 nan 8.270 nan 0.000 0.476 149 L N 4.077 125.323 121.223 0.037 0.000 2.536 149 L HA 0.147 4.486 4.340 -0.000 0.000 0.282 149 L C -0.305 176.607 176.870 0.070 0.000 1.174 149 L CA 0.624 55.496 54.840 0.054 0.000 0.989 149 L CB -0.139 41.932 42.059 0.020 0.000 1.311 149 L HN 0.560 nan 8.230 nan 0.000 0.455 150 E N 2.745 122.998 120.200 0.088 0.000 2.373 150 E HA -0.060 4.290 4.350 -0.000 0.000 0.267 150 E C 0.920 177.567 176.600 0.078 0.000 1.032 150 E CA -0.371 56.071 56.400 0.071 0.000 0.889 150 E CB 1.015 30.753 29.700 0.064 0.000 0.984 150 E HN 0.505 nan 8.360 nan 0.000 0.425 151 L N 3.089 124.345 121.223 0.055 0.000 2.447 151 L HA -0.205 4.135 4.340 -0.000 0.000 0.225 151 L C 1.144 178.044 176.870 0.050 0.000 1.148 151 L CA 1.792 56.662 54.840 0.050 0.000 0.808 151 L CB -0.276 41.803 42.059 0.033 0.000 0.928 151 L HN 0.464 nan 8.230 nan 0.000 0.448 152 Q N -1.607 118.222 119.800 0.048 0.000 2.246 152 Q HA 0.105 4.445 4.340 -0.000 0.000 0.202 152 Q C 0.819 176.844 176.000 0.043 0.000 0.883 152 Q CA 0.380 56.201 55.803 0.030 0.000 0.952 152 Q CB 0.048 28.792 28.738 0.009 0.000 1.078 152 Q HN 0.423 nan 8.270 nan 0.000 0.493 153 D N -0.347 120.123 120.400 0.117 0.000 2.417 153 D HA -0.002 4.638 4.640 -0.000 0.000 0.207 153 D C 0.041 176.538 176.300 0.328 0.000 1.075 153 D CA 0.144 54.285 54.000 0.236 0.000 0.851 153 D CB 0.299 41.362 40.800 0.438 0.000 0.976 153 D HN 0.092 nan 8.370 nan 0.000 0.505 154 S N 0.830 116.642 115.700 0.186 0.000 2.898 154 S HA 0.377 4.847 4.470 -0.000 0.000 0.324 154 S C 0.358 175.032 174.600 0.123 0.000 1.171 154 S CA 0.193 58.479 58.200 0.143 0.000 1.288 154 S CB -0.706 62.535 63.200 0.069 0.000 1.490 154 S HN 0.380 nan 8.310 nan 0.000 0.570 155 G N 2.593 111.512 108.800 0.199 0.000 2.348 155 G HA2 0.304 4.264 3.960 -0.000 0.000 0.296 155 G HA3 0.304 4.264 3.960 -0.000 0.000 0.296 155 G C -0.950 174.085 174.900 0.226 0.000 1.258 155 G CA -0.673 44.508 45.100 0.134 0.000 0.868 155 G HN 0.372 nan 8.290 nan 0.000 0.488 156 T N 0.948 115.576 114.554 0.124 0.000 2.870 156 T HA 0.386 4.736 4.350 -0.000 0.000 0.300 156 T C -1.021 173.767 174.700 0.147 0.000 0.989 156 T CA 0.748 62.938 62.100 0.150 0.000 1.139 156 T CB 0.235 69.145 68.868 0.070 0.000 0.920 156 T HN 0.324 nan 8.240 nan 0.000 0.537 157 W N 1.711 123.021 121.300 0.017 0.000 2.606 157 W HA 0.415 5.075 4.660 -0.000 0.000 0.332 157 W C 0.146 176.685 176.519 0.035 0.000 1.052 157 W CA -0.698 56.659 57.345 0.020 0.000 1.223 157 W CB 1.301 30.770 29.460 0.016 0.000 1.383 157 W HN 0.375 nan 8.180 nan 0.000 0.524 158 T N 3.530 118.193 114.554 0.181 0.000 3.042 158 T HA 0.310 4.660 4.350 -0.000 0.000 0.356 158 T C 0.175 174.974 174.700 0.165 0.000 1.233 158 T CA -0.436 61.746 62.100 0.138 0.000 1.038 158 T CB -0.295 68.601 68.868 0.047 0.000 1.089 158 T HN 0.312 nan 8.240 nan 0.000 0.531 159 c N 2.076 120.803 118.600 0.212 0.000 2.644 159 c HA 0.818 5.388 4.570 -0.000 0.000 0.330 159 c C 0.926 175.109 174.090 0.155 0.000 1.606 159 c CA -0.443 56.000 56.329 0.189 0.000 2.115 159 c CB 0.444 43.066 42.510 0.187 0.000 1.990 159 c HN 0.770 nan 8.230 nan 0.000 0.581 160 T N -0.272 114.362 114.554 0.133 0.000 3.486 160 T HA 0.312 4.661 4.350 -0.000 0.000 0.375 160 T C -1.458 173.276 174.700 0.057 0.000 1.459 160 T CA -0.379 61.781 62.100 0.100 0.000 1.151 160 T CB 1.101 70.004 68.868 0.059 0.000 1.336 160 T HN 0.390 nan 8.240 nan 0.000 0.477 161 V N 4.108 124.048 119.914 0.043 0.000 2.313 161 V HA 0.438 4.558 4.120 -0.000 0.000 0.278 161 V C -0.056 175.973 176.094 -0.109 0.000 1.017 161 V CA -0.674 61.564 62.300 -0.103 0.000 0.823 161 V CB 1.016 32.716 31.823 -0.205 0.000 1.010 161 V HN 0.717 nan 8.190 nan 0.000 0.443 162 L N 4.700 125.861 121.223 -0.104 0.000 2.290 162 L HA 0.591 4.931 4.340 -0.000 0.000 0.284 162 L C -0.148 176.683 176.870 -0.065 0.000 1.078 162 L CA -0.001 54.808 54.840 -0.052 0.000 0.815 162 L CB 1.365 43.409 42.059 -0.026 0.000 1.162 162 L HN 0.679 nan 8.230 nan 0.000 0.435 163 Q N 3.838 123.644 119.800 0.009 0.000 2.444 163 Q HA 0.246 4.586 4.340 -0.000 0.000 0.239 163 Q C -1.272 174.784 176.000 0.093 0.000 0.853 163 Q CA -0.672 55.171 55.803 0.067 0.000 0.856 163 Q CB 0.894 29.737 28.738 0.175 0.000 1.413 163 Q HN 0.603 nan 8.270 nan 0.000 0.437 164 N N 4.245 122.987 118.700 0.069 0.000 2.501 164 N HA -0.215 4.525 4.740 -0.000 0.000 0.291 164 N C -0.562 174.983 175.510 0.057 0.000 1.304 164 N CA 1.137 54.225 53.050 0.063 0.000 0.686 164 N CB -0.316 38.217 38.487 0.077 0.000 0.924 164 N HN 0.792 nan 8.380 nan 0.000 0.533 165 Q N -3.617 116.208 119.800 0.043 0.000 2.143 165 Q HA -0.301 4.039 4.340 -0.000 0.000 0.194 165 Q C -0.101 175.923 176.000 0.041 0.000 0.692 165 Q CA 1.948 57.773 55.803 0.037 0.000 1.479 165 Q CB -0.682 28.077 28.738 0.035 0.000 1.858 165 Q HN 0.746 nan 8.270 nan 0.000 0.667 166 K N 0.795 121.227 120.400 0.054 0.000 2.258 166 K HA 0.614 4.934 4.320 -0.000 0.000 0.236 166 K C -0.070 176.567 176.600 0.061 0.000 1.008 166 K CA -0.565 55.759 56.287 0.061 0.000 0.869 166 K CB 1.198 33.747 32.500 0.083 0.000 1.171 166 K HN 0.027 nan 8.250 nan 0.000 0.447 167 K N -1.080 119.357 120.400 0.062 0.000 2.587 167 K HA 0.520 4.840 4.320 -0.000 0.000 0.276 167 K C -1.369 175.268 176.600 0.061 0.000 0.956 167 K CA -0.897 55.423 56.287 0.056 0.000 0.857 167 K CB 0.926 33.446 32.500 0.033 0.000 1.431 167 K HN 0.330 nan 8.250 nan 0.000 0.420 168 V N -2.178 117.780 119.914 0.073 0.000 2.577 168 V HA 0.472 4.592 4.120 -0.000 0.000 0.303 168 V C 0.187 176.290 176.094 0.015 0.000 1.042 168 V CA -0.867 61.451 62.300 0.030 0.000 0.872 168 V CB 1.543 33.388 31.823 0.037 0.000 0.998 168 V HN 0.944 nan 8.190 nan 0.000 0.423 169 E N 2.820 123.000 120.200 -0.033 0.000 2.425 169 E HA 0.293 4.643 4.350 -0.000 0.000 0.258 169 E C -1.098 175.470 176.600 -0.054 0.000 1.151 169 E CA -0.091 56.312 56.400 0.006 0.000 0.958 169 E CB 0.629 30.324 29.700 -0.009 0.000 0.968 169 E HN 0.723 nan 8.360 nan 0.000 0.451 170 F N 1.350 121.334 119.950 0.055 0.000 2.453 170 F HA 0.208 4.735 4.527 -0.000 0.000 0.382 170 F C -0.557 175.285 175.800 0.068 0.000 1.495 170 F CA -0.522 57.514 58.000 0.059 0.000 1.071 170 F CB 0.456 39.490 39.000 0.058 0.000 1.577 170 F HN 0.325 nan 8.300 nan 0.000 0.508 171 K N 2.125 122.653 120.400 0.213 0.000 2.476 171 K HA 0.053 4.373 4.320 -0.000 0.000 0.273 171 K C -0.282 176.431 176.600 0.189 0.000 1.056 171 K CA 0.724 57.118 56.287 0.179 0.000 1.150 171 K CB 0.445 33.013 32.500 0.112 0.000 0.838 171 K HN 0.135 nan 8.250 nan 0.000 0.486 172 I N 3.095 123.784 120.570 0.198 0.000 2.608 172 I HA 0.201 4.371 4.170 -0.000 0.000 0.295 172 I C -0.193 176.018 176.117 0.156 0.000 1.049 172 I CA -0.747 60.641 61.300 0.146 0.000 1.063 172 I CB 1.998 40.047 38.000 0.081 0.000 1.248 172 I HN 0.501 nan 8.210 nan 0.000 0.424 173 D N 5.795 126.253 120.400 0.097 0.000 2.198 173 D HA 0.492 5.132 4.640 -0.000 0.000 0.245 173 D C -0.262 176.064 176.300 0.042 0.000 1.079 173 D CA -0.158 53.895 54.000 0.089 0.000 0.854 173 D CB 2.417 43.246 40.800 0.049 0.000 1.148 173 D HN 0.105 nan 8.370 nan 0.000 0.456 174 I N 1.576 122.193 120.570 0.078 0.000 2.608 174 I HA 0.318 4.488 4.170 -0.000 0.000 0.295 174 I C -0.230 175.895 176.117 0.014 0.000 1.049 174 I CA -0.929 60.375 61.300 0.008 0.000 1.063 174 I CB 2.001 39.982 38.000 -0.031 0.000 1.248 174 I HN 0.022 nan 8.210 nan 0.000 0.424 175 V N 6.202 126.088 119.914 -0.048 0.000 2.443 175 V HA 0.434 4.553 4.120 -0.000 0.000 0.293 175 V C 0.097 176.181 176.094 -0.016 0.000 1.021 175 V CA -0.638 61.621 62.300 -0.068 0.000 0.848 175 V CB 2.198 33.875 31.823 -0.244 0.000 0.998 175 V HN 0.467 nan 8.190 nan 0.000 0.424 176 V N 5.987 125.913 119.914 0.021 0.000 2.973 176 V HA 0.582 4.702 4.120 -0.000 0.000 0.314 176 V C 0.120 176.240 176.094 0.043 0.000 1.066 176 V CA -0.161 62.163 62.300 0.041 0.000 1.021 176 V CB 1.683 33.541 31.823 0.058 0.000 1.076 176 V HN 0.658 nan 8.190 nan 0.000 0.462 177 L N 0.696 121.956 121.223 0.062 0.000 2.861 177 L HA 0.966 5.306 4.340 -0.000 0.000 0.222 177 L C 0.556 177.483 176.870 0.096 0.000 1.746 177 L CA 0.737 55.622 54.840 0.074 0.000 2.627 177 L CB -0.343 41.765 42.059 0.081 0.000 2.451 177 L HN 0.824 nan 8.230 nan 0.000 0.709 178 A N -2.717 120.192 122.820 0.148 0.000 1.974 178 A HA 0.571 4.891 4.320 -0.000 0.000 0.153 178 A C -0.563 177.344 177.584 0.539 0.000 1.522 178 A CA 0.473 52.638 52.037 0.214 0.000 2.824 178 A CB 0.000 19.082 19.000 0.136 0.000 3.061 178 A HN 0.330 nan 8.150 nan 0.000 1.292 179 F N -2.521 117.437 119.950 0.013 0.000 2.768 179 F HA 0.234 4.761 4.527 -0.000 0.000 0.445 179 F C 1.110 176.917 175.800 0.011 0.000 0.914 179 F CA 0.869 58.876 58.000 0.011 0.000 0.719 179 F CB 0.757 39.763 39.000 0.009 0.000 1.495 179 F HN 0.433 nan 8.300 nan 0.000 0.513 180 Q N -0.852 119.082 119.800 0.224 0.000 7.948 180 Q HA -0.051 4.289 4.340 -0.000 0.000 0.369 180 Q C -0.172 175.865 176.000 0.063 0.000 0.947 180 Q CA 0.863 56.734 55.803 0.115 0.000 0.540 180 Q CB -0.309 28.488 28.738 0.098 0.000 0.156 180 Q HN 0.147 nan 8.270 nan 0.000 0.899 181 K N 0.000 120.425 120.400 0.042 0.000 2.780 181 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 181 K CA 0.000 56.298 56.287 0.018 0.000 0.838 181 K CB 0.000 32.511 32.500 0.019 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543