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 2vnt_1_E DATA FIRST_RESID -3 DATA SEQUENCE LKFQcGQKTL XXXIIGGEFT TIENQPWFAA IYRRHRGGSV TYVcGGSLMS DATA SEQUENCE PcWVISATHc FIDYPKKEDY IVYLGRSRLN SNTQGEMKFE VENLILHKDY DATA SEQUENCE SADTLAHHND IALLKIRSKE GRcAQPSRTI QTIcLPSMYN DPQFGTScEI DATA SEQUENCE TGFGKENSTD YLYPEQLKMT VVKLISHREc QQPHYYGSEV TTKMLcAADP DATA SEQUENCE QWKTDScQGD SGGPLVcSLQ GRMTLTGIVS WGRGcALKDK PGVYTRVSHF DATA SEQUENCE LPWIRSHTKE EN 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 -3 L HA 0.000 nan 4.340 nan 0.000 0.249 -3 L C 0.000 176.804 176.870 -0.111 0.000 1.165 -3 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 -3 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 -2 K N 1.565 121.907 120.400 -0.096 0.000 2.306 -2 K HA 0.681 5.001 4.320 -0.000 0.000 0.236 -2 K C -0.966 175.550 176.600 -0.139 0.000 1.013 -2 K CA -0.816 55.416 56.287 -0.091 0.000 0.857 -2 K CB 2.025 34.532 32.500 0.011 0.000 1.214 -2 K HN 0.155 nan 8.250 nan 0.000 0.449 -1 F N 1.678 121.663 119.950 0.059 0.000 2.443 -1 F HA 0.105 4.632 4.527 -0.000 0.000 0.353 -1 F C 0.545 176.383 175.800 0.063 0.000 1.101 -1 F CA 0.315 58.357 58.000 0.071 0.000 1.226 -1 F CB 0.814 39.859 39.000 0.074 0.000 1.140 -1 F HN 0.172 nan 8.300 nan 0.000 0.557 0 Q N 3.728 123.698 119.800 0.282 0.000 2.891 0 Q HA 0.242 4.582 4.340 -0.000 0.000 0.242 0 Q C -0.805 175.302 176.000 0.178 0.000 0.959 0 Q CA -0.759 55.150 55.803 0.175 0.000 0.707 0 Q CB 1.308 30.119 28.738 0.121 0.000 1.283 0 Q HN 0.855 nan 8.270 nan 0.000 0.480 1 c N -0.735 117.948 118.600 0.139 0.000 2.550 1 c HA 0.453 5.023 4.570 -0.000 0.000 0.406 1 c C 1.730 175.845 174.090 0.042 0.000 1.366 1 c CA 0.955 57.335 56.329 0.084 0.000 1.712 1 c CB -0.791 41.718 42.510 -0.002 0.000 2.613 1 c HN 1.123 nan 8.230 nan 0.000 0.608 2 G N 2.518 111.309 108.800 -0.014 0.000 2.199 2 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.254 2 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.254 2 G C -0.061 174.936 174.900 0.161 0.000 0.982 2 G CA 0.574 45.571 45.100 -0.171 0.000 0.632 2 G HN 1.021 nan 8.290 nan 0.000 0.529 3 Q N 0.633 120.598 119.800 0.274 0.000 2.290 3 Q HA 0.553 4.893 4.340 -0.000 0.000 0.259 3 Q C -0.058 176.113 176.000 0.285 0.000 0.941 3 Q CA -0.269 55.677 55.803 0.239 0.000 0.912 3 Q CB 1.312 30.142 28.738 0.154 0.000 1.244 3 Q HN 0.429 nan 8.270 nan 0.000 0.441 4 K N 0.981 121.516 120.400 0.226 0.000 2.238 4 K HA 0.434 4.754 4.320 -0.000 0.000 0.239 4 K C -0.025 176.627 176.600 0.086 0.000 0.987 4 K CA -0.821 55.551 56.287 0.142 0.000 0.857 4 K CB 1.344 33.908 32.500 0.106 0.000 1.154 4 K HN 0.354 nan 8.250 nan 0.000 0.439 5 T N 1.099 115.684 114.554 0.051 0.000 2.855 5 T HA 0.110 4.460 4.350 -0.000 0.000 0.322 5 T C -0.338 174.379 174.700 0.028 0.000 1.088 5 T CA 0.159 62.279 62.100 0.033 0.000 1.104 5 T CB 0.142 69.020 68.868 0.016 0.000 0.996 5 T HN 0.338 nan 8.240 nan 0.000 0.549 11 I N 3.179 123.716 120.570 -0.056 0.000 2.235 11 I HA 0.028 4.198 4.170 -0.000 0.000 0.241 11 I C 2.354 178.421 176.117 -0.084 0.000 1.085 11 I CA 1.929 63.200 61.300 -0.048 0.000 1.378 11 I CB -0.882 37.111 38.000 -0.012 0.000 1.076 11 I HN 0.789 nan 8.210 nan 0.000 0.415 12 G N 0.561 109.310 108.800 -0.084 0.000 3.858 12 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.401 12 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.401 12 G C 0.823 175.634 174.900 -0.149 0.000 0.864 12 G CA 1.438 46.472 45.100 -0.111 0.000 0.718 12 G HN 0.620 nan 8.290 nan 0.000 1.399 13 G N -1.915 106.760 108.800 -0.208 0.000 3.354 13 G HA2 0.569 4.529 3.960 -0.000 0.000 0.174 13 G HA3 0.569 4.529 3.960 -0.000 0.000 0.174 13 G C -1.298 173.463 174.900 -0.232 0.000 1.140 13 G CA 0.214 45.199 45.100 -0.192 0.000 0.897 13 G HN 0.631 nan 8.290 nan 0.000 0.685 14 E N -0.515 119.534 120.200 -0.252 0.000 2.266 14 E HA 0.559 4.909 4.350 -0.000 0.000 0.268 14 E C -1.321 175.076 176.600 -0.338 0.000 0.879 14 E CA -0.644 55.607 56.400 -0.248 0.000 0.762 14 E CB 2.262 31.890 29.700 -0.119 0.000 1.199 14 E HN 0.275 nan 8.360 nan 0.000 0.422 15 F N 1.536 121.437 119.950 -0.083 0.000 2.572 15 F HA 0.206 4.733 4.527 -0.000 0.000 0.370 15 F C 1.012 176.750 175.800 -0.105 0.000 1.103 15 F CA 0.558 58.499 58.000 -0.097 0.000 1.286 15 F CB 0.419 39.378 39.000 -0.069 0.000 1.105 15 F HN 0.350 nan 8.300 nan 0.000 0.583 16 T N -1.333 113.255 114.554 0.057 0.000 2.669 16 T HA 0.730 5.080 4.350 -0.000 0.000 0.283 16 T C -0.308 174.367 174.700 -0.042 0.000 1.019 16 T CA -0.924 61.160 62.100 -0.026 0.000 1.039 16 T CB 1.670 70.475 68.868 -0.105 0.000 1.374 16 T HN 0.608 nan 8.240 nan 0.000 0.523 17 T N -1.774 112.741 114.554 -0.065 0.000 2.907 17 T HA 0.526 4.876 4.350 -0.000 0.000 0.290 17 T C 0.954 175.602 174.700 -0.087 0.000 1.066 17 T CA -0.911 61.155 62.100 -0.057 0.000 1.012 17 T CB 0.682 69.533 68.868 -0.028 0.000 1.184 17 T HN 0.504 nan 8.240 nan 0.000 0.522 18 I N -0.346 120.193 120.570 -0.053 0.000 2.756 18 I HA 0.072 4.242 4.170 -0.000 0.000 0.262 18 I C 2.158 178.208 176.117 -0.112 0.000 1.225 18 I CA 0.876 62.137 61.300 -0.065 0.000 1.472 18 I CB -1.235 36.784 38.000 0.032 0.000 1.094 18 I HN 0.730 nan 8.210 nan 0.000 0.454 19 E N 1.094 121.246 120.200 -0.080 0.000 2.204 19 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 19 E C 1.513 178.035 176.600 -0.129 0.000 0.990 19 E CA 0.736 57.088 56.400 -0.081 0.000 0.821 19 E CB -0.232 29.445 29.700 -0.039 0.000 0.750 19 E HN 0.552 nan 8.360 nan 0.000 0.477 20 N N 0.294 118.910 118.700 -0.141 0.000 2.515 20 N HA -0.051 4.689 4.740 -0.000 0.000 0.185 20 N C 0.021 175.357 175.510 -0.288 0.000 1.109 20 N CA 0.644 53.600 53.050 -0.157 0.000 0.903 20 N CB 0.516 38.940 38.487 -0.104 0.000 0.969 20 N HN 0.061 nan 8.380 nan 0.000 0.450 21 Q N -0.487 119.037 119.800 -0.459 0.000 3.449 21 Q HA 0.204 4.544 4.340 -0.000 0.000 0.272 21 Q C -2.152 173.231 176.000 -1.029 0.000 0.787 21 Q CA -1.039 54.241 55.803 -0.872 0.000 0.904 21 Q CB 1.501 29.965 28.738 -0.457 0.000 1.536 21 Q HN 0.165 nan 8.270 nan 0.000 0.387 22 P HA -0.097 nan 4.420 nan 0.000 0.234 22 P C 0.662 177.865 177.300 -0.162 0.000 1.167 22 P CA 0.762 63.632 63.100 -0.383 0.000 0.763 22 P CB -0.212 31.394 31.700 -0.157 0.000 0.835 23 W N -2.303 119.099 121.300 0.170 0.000 3.256 23 W HA 0.325 4.985 4.660 -0.000 0.000 0.269 23 W C 0.396 177.009 176.519 0.156 0.000 1.310 23 W CA -1.040 56.386 57.345 0.135 0.000 1.673 23 W CB -1.572 27.944 29.460 0.093 0.000 1.115 23 W HN -0.247 nan 8.180 nan 0.000 0.686 24 F N 3.139 123.032 119.950 -0.095 0.000 2.506 24 F HA 0.487 5.014 4.527 -0.000 0.000 0.371 24 F C 0.415 176.310 175.800 0.158 0.000 1.078 24 F CA -1.023 57.011 58.000 0.058 0.000 1.195 24 F CB 0.425 39.393 39.000 -0.053 0.000 1.099 24 F HN -0.022 nan 8.300 nan 0.000 0.548 25 A N 5.719 128.198 122.820 -0.569 0.000 2.276 25 A HA 0.744 5.064 4.320 -0.000 0.000 0.316 25 A C -0.586 176.691 177.584 -0.512 0.000 1.229 25 A CA -0.351 51.491 52.037 -0.326 0.000 0.851 25 A CB 0.374 19.312 19.000 -0.103 0.000 1.165 25 A HN 1.074 nan 8.150 nan 0.000 0.513 26 A N 3.500 126.362 122.820 0.070 0.000 2.260 26 A HA 0.628 4.948 4.320 -0.000 0.000 0.312 26 A C -0.287 177.545 177.584 0.412 0.000 1.321 26 A CA -0.283 52.016 52.037 0.436 0.000 0.928 26 A CB -0.329 19.165 19.000 0.822 0.000 1.158 26 A HN 0.733 nan 8.150 nan 0.000 0.542 27 I N 2.822 123.438 120.570 0.076 0.000 2.362 27 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 27 I C -1.029 175.014 176.117 -0.124 0.000 0.994 27 I CA -0.417 60.931 61.300 0.080 0.000 1.158 27 I CB 0.938 38.974 38.000 0.060 0.000 1.315 27 I HN 0.622 nan 8.210 nan 0.000 0.451 28 Y N 4.329 124.725 120.300 0.160 0.000 2.524 28 Y HA 0.545 5.095 4.550 -0.000 0.000 0.344 28 Y C 0.209 176.166 175.900 0.095 0.000 1.012 28 Y CA -0.986 57.197 58.100 0.137 0.000 1.068 28 Y CB 1.790 40.379 38.460 0.214 0.000 1.249 28 Y HN 0.370 nan 8.280 nan 0.000 0.468 29 R N 1.993 122.552 120.500 0.097 0.000 2.254 29 R HA 0.350 4.690 4.340 -0.000 0.000 0.318 29 R C -0.378 175.682 176.300 -0.400 0.000 1.031 29 R CA -0.760 55.166 56.100 -0.291 0.000 0.905 29 R CB 0.986 31.008 30.300 -0.463 0.000 1.050 29 R HN 0.557 nan 8.270 nan 0.000 0.456 30 R N 2.230 122.479 120.500 -0.417 0.000 2.390 30 R HA 0.153 4.493 4.340 -0.000 0.000 0.291 30 R C -0.547 175.418 176.300 -0.558 0.000 1.070 30 R CA -0.206 55.683 56.100 -0.352 0.000 1.014 30 R CB 0.720 30.904 30.300 -0.195 0.000 1.007 30 R HN 0.602 nan 8.270 nan 0.000 0.466 31 H N 1.450 120.480 119.070 -0.067 0.000 2.621 31 H HA 0.194 4.750 4.556 -0.000 0.000 0.360 31 H C 1.036 176.336 175.328 -0.047 0.000 1.163 31 H CA -0.883 55.124 56.048 -0.068 0.000 1.194 31 H CB 1.757 31.485 29.762 -0.056 0.000 1.649 31 H HN 0.490 nan 8.280 nan 0.000 0.532 32 R N 1.405 121.955 120.500 0.082 0.000 2.120 32 R HA -0.040 4.300 4.340 -0.000 0.000 0.234 32 R C 0.898 177.222 176.300 0.039 0.000 1.123 32 R CA 1.211 57.332 56.100 0.035 0.000 0.975 32 R CB -0.759 29.554 30.300 0.022 0.000 0.866 32 R HN 0.622 nan 8.270 nan 0.000 0.446 33 G N 0.989 109.823 108.800 0.056 0.000 3.180 33 G HA2 0.258 4.217 3.960 -0.000 0.000 0.252 33 G HA3 0.258 4.217 3.960 -0.000 0.000 0.252 33 G C 1.067 175.994 174.900 0.045 0.000 0.871 33 G CA 0.111 45.232 45.100 0.035 0.000 1.979 33 G HN 0.514 nan 8.290 nan 0.000 0.624 34 G N 0.692 109.514 108.800 0.037 0.000 2.408 34 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.275 34 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.275 34 G C 1.290 176.216 174.900 0.044 0.000 1.069 34 G CA 1.490 46.606 45.100 0.028 0.000 0.678 34 G HN 1.415 nan 8.290 nan 0.000 0.590 35 S N -0.992 114.760 115.700 0.086 0.000 2.624 35 S HA 0.685 5.155 4.470 -0.000 0.000 0.263 35 S C 0.023 174.735 174.600 0.186 0.000 1.287 35 S CA -0.083 58.186 58.200 0.114 0.000 0.990 35 S CB 2.119 65.379 63.200 0.099 0.000 0.950 35 S HN 1.691 nan 8.310 nan 0.000 0.561 36 V N -1.656 118.368 119.914 0.183 0.000 2.925 36 V HA 0.904 5.024 4.120 -0.000 0.000 0.311 36 V C -0.464 175.822 176.094 0.321 0.000 1.104 36 V CA -0.442 61.973 62.300 0.191 0.000 0.954 36 V CB 1.389 33.254 31.823 0.069 0.000 1.022 36 V HN 1.248 nan 8.190 nan 0.000 0.427 37 T N 1.183 115.962 114.554 0.374 0.000 2.863 37 T HA 0.602 4.952 4.350 -0.000 0.000 0.285 37 T C -0.779 174.137 174.700 0.361 0.000 1.009 37 T CA -0.479 61.839 62.100 0.364 0.000 0.989 37 T CB 1.485 70.523 68.868 0.284 0.000 1.004 37 T HN 0.995 nan 8.240 nan 0.000 0.455 38 Y N 2.393 122.779 120.300 0.143 0.000 2.511 38 Y HA 0.372 4.922 4.550 -0.000 0.000 0.332 38 Y C 0.626 176.545 175.900 0.032 0.000 1.177 38 Y CA 0.131 58.138 58.100 -0.154 0.000 1.422 38 Y CB 0.554 38.917 38.460 -0.162 0.000 1.271 38 Y HN 0.555 nan 8.280 nan 0.000 0.550 39 V N 3.071 122.598 119.914 -0.646 0.000 3.001 39 V HA 0.139 4.259 4.120 -0.000 0.000 0.228 39 V C -0.123 175.648 176.094 -0.539 0.000 1.204 39 V CA 0.467 62.545 62.300 -0.371 0.000 1.247 39 V CB 0.701 32.434 31.823 -0.150 0.000 1.093 39 V HN 0.809 nan 8.190 nan 0.000 0.504 40 c N -1.023 117.095 118.600 -0.803 0.000 3.285 40 c HA 0.684 5.254 4.570 -0.000 0.000 0.325 40 c C 0.487 174.420 174.090 -0.261 0.000 1.304 40 c CA -0.730 55.347 56.329 -0.420 0.000 1.319 40 c CB 0.974 43.291 42.510 -0.322 0.000 1.640 40 c HN 0.592 nan 8.230 nan 0.000 0.477 41 G N 0.196 109.048 108.800 0.086 0.000 2.562 41 G HA2 0.681 4.641 3.960 -0.000 0.000 0.275 41 G HA3 0.681 4.641 3.960 -0.000 0.000 0.275 41 G C -0.038 174.849 174.900 -0.021 0.000 1.196 41 G CA 0.480 45.661 45.100 0.135 0.000 0.908 41 G HN 1.354 nan 8.290 nan 0.000 0.524 42 G N -1.659 107.031 108.800 -0.182 0.000 2.663 42 G HA2 0.581 4.541 3.960 -0.000 0.000 0.299 42 G HA3 0.581 4.541 3.960 -0.000 0.000 0.299 42 G C -1.339 173.545 174.900 -0.027 0.000 1.372 42 G CA -0.339 44.740 45.100 -0.034 0.000 0.781 42 G HN 0.912 nan 8.290 nan 0.000 0.491 43 S N -0.280 115.462 115.700 0.070 0.000 2.575 43 S HA 0.443 4.913 4.470 -0.000 0.000 0.278 43 S C -0.784 173.883 174.600 0.112 0.000 1.139 43 S CA -0.544 57.750 58.200 0.158 0.000 0.954 43 S CB 1.636 64.952 63.200 0.194 0.000 1.054 43 S HN 0.618 nan 8.310 nan 0.000 0.483 44 L N 4.342 125.640 121.223 0.126 0.000 2.369 44 L HA 0.220 4.560 4.340 -0.000 0.000 0.279 44 L C 0.202 177.072 176.870 -0.001 0.000 1.108 44 L CA -0.117 54.742 54.840 0.031 0.000 0.852 44 L CB 0.686 42.745 42.059 0.001 0.000 1.169 44 L HN 0.767 nan 8.230 nan 0.000 0.452 45 M N 2.605 122.197 119.600 -0.014 0.000 2.486 45 M HA 0.068 4.548 4.480 -0.000 0.000 0.264 45 M C 0.662 176.918 176.300 -0.075 0.000 1.125 45 M CA 0.492 55.777 55.300 -0.025 0.000 1.144 45 M CB -0.305 32.312 32.600 0.028 0.000 1.353 45 M HN 0.717 nan 8.290 nan 0.000 0.466 46 S N -2.590 113.049 115.700 -0.103 0.000 2.615 46 S HA 0.454 4.924 4.470 -0.000 0.000 0.268 46 S C -2.613 171.864 174.600 -0.205 0.000 1.146 46 S CA -0.944 57.182 58.200 -0.124 0.000 0.818 46 S CB 0.837 64.066 63.200 0.048 0.000 1.111 46 S HN -0.141 nan 8.310 nan 0.000 0.465 47 P HA 0.024 nan 4.420 nan 0.000 0.217 47 P C 0.791 177.999 177.300 -0.153 0.000 1.148 47 P CA 1.336 64.362 63.100 -0.122 0.000 0.828 47 P CB -0.096 31.665 31.700 0.101 0.000 0.783 48 c N -5.071 113.447 118.600 -0.135 0.000 3.183 48 c HA 0.270 4.840 4.570 -0.000 0.000 0.285 48 c C 0.212 173.992 174.090 -0.515 0.000 1.313 48 c CA -0.560 55.575 56.329 -0.324 0.000 1.711 48 c CB -1.282 41.030 42.510 -0.329 0.000 2.135 48 c HN 0.199 nan 8.230 nan 0.000 0.651 49 W N 0.325 121.526 121.300 -0.166 0.000 2.683 49 W HA 0.608 5.268 4.660 -0.000 0.000 0.329 49 W C -0.740 175.699 176.519 -0.133 0.000 1.037 49 W CA -0.459 56.803 57.345 -0.137 0.000 1.232 49 W CB 1.047 30.445 29.460 -0.104 0.000 1.390 49 W HN -0.310 nan 8.180 nan 0.000 0.465 50 V N 5.384 125.367 119.914 0.115 0.000 2.483 50 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 50 V C -0.369 175.811 176.094 0.143 0.000 1.035 50 V CA -1.073 61.274 62.300 0.078 0.000 0.896 50 V CB 1.696 33.518 31.823 -0.001 0.000 0.986 50 V HN 0.465 nan 8.190 nan 0.000 0.447 51 I N 3.517 124.162 120.570 0.125 0.000 2.404 51 I HA 0.657 4.827 4.170 -0.000 0.000 0.293 51 I C 0.178 176.373 176.117 0.130 0.000 0.992 51 I CA 0.743 62.127 61.300 0.141 0.000 1.149 51 I CB 1.770 39.847 38.000 0.127 0.000 1.315 51 I HN 0.762 nan 8.210 nan 0.000 0.446 52 S N 4.532 120.326 115.700 0.156 0.000 3.359 52 S HA 0.878 5.348 4.470 -0.000 0.000 0.323 52 S C -1.255 173.434 174.600 0.149 0.000 1.143 52 S CA -0.181 58.119 58.200 0.166 0.000 0.989 52 S CB 1.209 64.563 63.200 0.258 0.000 1.375 52 S HN 0.765 nan 8.310 nan 0.000 0.728 53 A N 0.821 123.733 122.820 0.153 0.000 2.350 53 A HA 0.586 4.906 4.320 -0.000 0.000 0.324 53 A C 0.937 178.591 177.584 0.116 0.000 1.118 53 A CA 0.161 52.254 52.037 0.094 0.000 0.783 53 A CB 0.899 19.944 19.000 0.076 0.000 1.236 53 A HN 0.934 nan 8.150 nan 0.000 0.457 54 T N -1.080 113.494 114.554 0.034 0.000 2.904 54 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 54 T C 1.550 176.103 174.700 -0.244 0.000 1.059 54 T CA 1.679 63.761 62.100 -0.030 0.000 1.137 54 T CB -0.556 68.161 68.868 -0.251 0.000 0.879 54 T HN 0.787 nan 8.240 nan 0.000 0.467 55 H N 0.695 119.529 119.070 -0.393 0.000 2.466 55 H HA -0.122 4.434 4.556 -0.000 0.000 0.297 55 H C 1.687 176.826 175.328 -0.315 0.000 1.113 55 H CA 1.619 57.437 56.048 -0.383 0.000 1.273 55 H CB -0.526 29.092 29.762 -0.241 0.000 1.371 55 H HN 0.467 nan 8.280 nan 0.000 0.528 56 c N 0.054 118.401 118.600 -0.421 0.000 2.432 56 c HA -0.095 4.475 4.570 -0.000 0.000 0.282 56 c C 1.937 175.506 174.090 -0.869 0.000 1.388 56 c CA 0.547 56.426 56.329 -0.750 0.000 1.777 56 c CB -1.331 40.434 42.510 -1.242 0.000 1.882 56 c HN 0.466 nan 8.230 nan 0.000 0.520 57 F N -0.979 118.865 119.950 -0.176 0.000 2.706 57 F HA 0.285 4.812 4.527 -0.000 0.000 0.313 57 F C 1.831 177.592 175.800 -0.065 0.000 1.096 57 F CA -0.291 57.642 58.000 -0.110 0.000 1.219 57 F CB -0.519 38.337 39.000 -0.239 0.000 1.051 57 F HN -0.031 nan 8.300 nan 0.000 0.568 58 I N 0.772 121.287 120.570 -0.091 0.000 2.151 58 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 58 I C 1.681 177.754 176.117 -0.073 0.000 1.080 58 I CA 1.612 62.840 61.300 -0.120 0.000 1.339 58 I CB -0.867 36.989 38.000 -0.240 0.000 1.039 58 I HN 0.122 nan 8.210 nan 0.000 0.409 59 D N -0.989 119.357 120.400 -0.090 0.000 2.323 59 D HA -0.057 4.583 4.640 -0.000 0.000 0.209 59 D C 0.030 175.985 176.300 -0.576 0.000 0.973 59 D CA 0.827 54.662 54.000 -0.276 0.000 0.874 59 D CB 0.055 40.699 40.800 -0.260 0.000 0.930 59 D HN 0.400 nan 8.370 nan 0.000 0.521 60 Y N -0.272 120.094 120.300 0.109 0.000 2.563 60 Y HA 0.264 4.814 4.550 -0.000 0.000 0.351 60 Y C -2.169 173.884 175.900 0.254 0.000 1.087 60 Y CA -1.785 56.399 58.100 0.141 0.000 1.272 60 Y CB 1.722 40.240 38.460 0.096 0.000 1.095 60 Y HN -0.169 nan 8.280 nan 0.000 0.620 61 P HA 0.116 nan 4.420 nan 0.000 0.214 61 P C -0.512 176.909 177.300 0.201 0.000 1.807 61 P CA -0.068 63.166 63.100 0.224 0.000 0.921 61 P CB 0.276 32.042 31.700 0.109 0.000 1.835 62 K N 1.936 122.515 120.400 0.297 0.000 2.483 62 K HA 0.130 4.449 4.320 -0.000 0.000 0.256 62 K C 1.462 178.213 176.600 0.251 0.000 0.961 62 K CA -0.424 55.983 56.287 0.200 0.000 0.873 62 K CB 2.167 34.754 32.500 0.144 0.000 1.107 62 K HN 0.186 nan 8.250 nan 0.000 0.432 63 K N 2.398 122.888 120.400 0.150 0.000 2.107 63 K HA -0.224 4.096 4.320 -0.000 0.000 0.211 63 K C 0.870 177.572 176.600 0.170 0.000 1.049 63 K CA 1.796 58.165 56.287 0.138 0.000 0.927 63 K CB 0.138 32.650 32.500 0.019 0.000 0.714 63 K HN 0.443 nan 8.250 nan 0.000 0.452 64 E N 1.071 121.321 120.200 0.083 0.000 2.478 64 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 64 E C 0.546 177.122 176.600 -0.041 0.000 1.046 64 E CA 0.862 57.277 56.400 0.024 0.000 0.870 64 E CB -0.104 29.598 29.700 0.004 0.000 0.818 64 E HN 0.443 nan 8.360 nan 0.000 0.527 65 D N 0.177 120.512 120.400 -0.110 0.000 2.348 65 D HA -0.022 4.618 4.640 -0.000 0.000 0.216 65 D C -0.201 175.758 176.300 -0.569 0.000 0.970 65 D CA 0.682 54.438 54.000 -0.407 0.000 0.889 65 D CB -0.181 40.231 40.800 -0.647 0.000 0.912 65 D HN 0.276 nan 8.370 nan 0.000 0.524 66 Y N -0.552 119.739 120.300 -0.014 0.000 2.487 66 Y HA 0.533 5.083 4.550 -0.000 0.000 0.337 66 Y C -0.162 175.743 175.900 0.009 0.000 1.076 66 Y CA -1.214 56.900 58.100 0.023 0.000 1.115 66 Y CB 1.660 40.167 38.460 0.079 0.000 1.235 66 Y HN -0.330 nan 8.280 nan 0.000 0.468 67 I N 2.142 122.839 120.570 0.212 0.000 2.534 67 I HA 0.463 4.633 4.170 -0.000 0.000 0.288 67 I C -1.341 174.882 176.117 0.177 0.000 1.077 67 I CA -0.682 60.675 61.300 0.096 0.000 1.051 67 I CB 1.983 39.976 38.000 -0.011 0.000 1.234 67 I HN 0.407 nan 8.210 nan 0.000 0.425 68 V N 7.199 127.181 119.914 0.113 0.000 2.513 68 V HA 0.609 4.729 4.120 -0.000 0.000 0.299 68 V C -1.596 174.595 176.094 0.161 0.000 1.035 68 V CA -0.238 62.183 62.300 0.202 0.000 0.889 68 V CB 1.534 33.458 31.823 0.169 0.000 0.988 68 V HN 0.571 nan 8.190 nan 0.000 0.440 69 Y N 5.418 125.914 120.300 0.327 0.000 2.387 69 Y HA 0.745 5.295 4.550 -0.000 0.000 0.336 69 Y C -0.144 175.940 175.900 0.306 0.000 1.067 69 Y CA -0.815 57.469 58.100 0.307 0.000 1.114 69 Y CB 1.944 40.575 38.460 0.286 0.000 1.208 69 Y HN 0.518 nan 8.280 nan 0.000 0.458 70 L N 1.500 123.023 121.223 0.500 0.000 2.334 70 L HA 0.642 4.982 4.340 -0.000 0.000 0.273 70 L C 0.659 177.733 176.870 0.340 0.000 1.013 70 L CA -0.446 54.626 54.840 0.388 0.000 0.816 70 L CB 1.412 43.730 42.059 0.433 0.000 1.278 70 L HN 0.836 nan 8.230 nan 0.000 0.431 71 G N 2.147 111.107 108.800 0.266 0.000 2.132 71 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.228 71 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.228 71 G C 0.272 175.286 174.900 0.190 0.000 1.000 71 G CA 0.288 45.509 45.100 0.201 0.000 0.693 71 G HN 0.621 nan 8.290 nan 0.000 0.515 72 R N -0.444 120.202 120.500 0.242 0.000 2.561 72 R HA 0.682 5.022 4.340 -0.000 0.000 0.297 72 R C 0.734 177.207 176.300 0.288 0.000 0.969 72 R CA -0.108 56.128 56.100 0.227 0.000 0.879 72 R CB 1.209 31.643 30.300 0.224 0.000 1.178 72 R HN 0.042 nan 8.270 nan 0.000 0.445 73 S N 2.425 118.260 115.700 0.225 0.000 2.520 73 S HA 0.298 4.768 4.470 -0.000 0.000 0.219 73 S C 0.048 174.854 174.600 0.342 0.000 1.028 73 S CA -0.106 58.207 58.200 0.188 0.000 0.921 73 S CB 0.408 63.654 63.200 0.077 0.000 0.844 73 S HN 0.519 nan 8.310 nan 0.000 0.495 74 R N 0.337 121.043 120.500 0.343 0.000 2.750 74 R HA 0.407 4.747 4.340 -0.000 0.000 0.281 74 R C 0.024 176.307 176.300 -0.027 0.000 0.972 74 R CA -0.624 55.619 56.100 0.238 0.000 0.912 74 R CB 1.310 31.654 30.300 0.074 0.000 1.187 74 R HN 0.011 nan 8.270 nan 0.000 0.464 75 L N 2.008 123.078 121.223 -0.254 0.000 2.044 75 L HA -0.037 4.303 4.340 -0.000 0.000 0.205 75 L C 0.649 177.441 176.870 -0.130 0.000 1.075 75 L CA 2.192 56.744 54.840 -0.480 0.000 0.747 75 L CB -0.128 41.631 42.059 -0.501 0.000 0.903 75 L HN 0.675 nan 8.230 nan 0.000 0.435 76 N N -2.240 116.406 118.700 -0.089 0.000 2.171 76 N HA 0.132 4.872 4.740 -0.000 0.000 0.212 76 N C -0.338 175.130 175.510 -0.071 0.000 1.184 76 N CA 0.359 53.376 53.050 -0.054 0.000 0.888 76 N CB 0.600 39.074 38.487 -0.022 0.000 1.038 76 N HN 0.269 nan 8.380 nan 0.000 0.517 77 S N -0.642 115.009 115.700 -0.081 0.000 2.634 77 S HA 0.458 4.928 4.470 -0.000 0.000 0.296 77 S C -1.034 173.507 174.600 -0.100 0.000 1.104 77 S CA -1.041 57.114 58.200 -0.074 0.000 0.920 77 S CB 1.522 64.695 63.200 -0.045 0.000 1.111 77 S HN -0.113 nan 8.310 nan 0.000 0.493 78 N N 1.339 119.990 118.700 -0.082 0.000 2.514 78 N HA 0.350 5.090 4.740 -0.000 0.000 0.277 78 N C -0.860 174.627 175.510 -0.039 0.000 1.126 78 N CA 0.006 53.007 53.050 -0.082 0.000 0.978 78 N CB 1.128 39.588 38.487 -0.045 0.000 1.106 78 N HN 0.655 nan 8.380 nan 0.000 0.461 79 T N 2.524 117.063 114.554 -0.025 0.000 2.733 79 T HA 0.154 4.504 4.350 -0.000 0.000 0.294 79 T C 0.363 175.079 174.700 0.027 0.000 0.956 79 T CA -0.519 61.589 62.100 0.014 0.000 0.987 79 T CB 0.416 69.311 68.868 0.046 0.000 0.920 79 T HN 0.240 nan 8.240 nan 0.000 0.470 80 Q N 1.586 121.398 119.800 0.020 0.000 2.269 80 Q HA 0.250 4.590 4.340 -0.000 0.000 0.300 80 Q C 1.368 177.391 176.000 0.037 0.000 1.070 80 Q CA 1.062 56.879 55.803 0.024 0.000 0.957 80 Q CB 0.277 29.024 28.738 0.015 0.000 1.131 80 Q HN 1.118 nan 8.270 nan 0.000 0.377 81 G N 1.764 110.590 108.800 0.043 0.000 2.213 81 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.236 81 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.236 81 G C 0.091 175.043 174.900 0.085 0.000 0.991 81 G CA 0.260 45.393 45.100 0.056 0.000 0.629 81 G HN 0.743 nan 8.290 nan 0.000 0.517 82 E N 0.966 121.228 120.200 0.102 0.000 2.408 82 E HA 0.514 4.864 4.350 -0.000 0.000 0.259 82 E C -0.023 176.662 176.600 0.141 0.000 1.110 82 E CA -0.165 56.335 56.400 0.166 0.000 0.929 82 E CB 0.518 30.341 29.700 0.204 0.000 0.971 82 E HN 0.153 nan 8.360 nan 0.000 0.438 83 M N 1.878 121.577 119.600 0.164 0.000 2.393 83 M HA 0.316 4.796 4.480 -0.000 0.000 0.316 83 M C -0.569 175.580 176.300 -0.252 0.000 1.087 83 M CA -0.740 54.513 55.300 -0.078 0.000 0.937 83 M CB 1.647 34.208 32.600 -0.064 0.000 1.668 83 M HN 0.600 nan 8.290 nan 0.000 0.438 84 K N 2.415 122.472 120.400 -0.571 0.000 2.235 84 K HA 0.706 5.026 4.320 -0.000 0.000 0.266 84 K C -1.833 174.263 176.600 -0.840 0.000 0.980 84 K CA -0.173 55.692 56.287 -0.704 0.000 0.849 84 K CB 1.057 33.197 32.500 -0.600 0.000 1.098 84 K HN 0.452 nan 8.250 nan 0.000 0.445 85 F N 2.062 121.881 119.950 -0.219 0.000 2.546 85 F HA 0.335 4.862 4.527 -0.000 0.000 0.320 85 F C 0.363 176.087 175.800 -0.126 0.000 1.076 85 F CA -1.037 56.883 58.000 -0.134 0.000 0.928 85 F CB 1.500 40.445 39.000 -0.092 0.000 1.189 85 F HN 0.387 nan 8.300 nan 0.000 0.465 86 E N 0.888 121.131 120.200 0.072 0.000 2.342 86 E HA 0.374 4.724 4.350 -0.000 0.000 0.257 86 E C -0.774 175.843 176.600 0.028 0.000 1.150 86 E CA -0.573 55.845 56.400 0.030 0.000 0.926 86 E CB 1.626 31.326 29.700 -0.001 0.000 1.074 86 E HN 0.244 nan 8.360 nan 0.000 0.449 87 V N 2.202 122.120 119.914 0.006 0.000 2.311 87 V HA 0.057 4.177 4.120 -0.000 0.000 0.275 87 V C 0.856 176.907 176.094 -0.071 0.000 1.022 87 V CA -0.208 62.063 62.300 -0.048 0.000 0.830 87 V CB 1.124 32.929 31.823 -0.030 0.000 1.012 87 V HN 0.562 nan 8.190 nan 0.000 0.452 88 E N 3.542 123.667 120.200 -0.126 0.000 2.250 88 E HA 0.115 4.465 4.350 -0.000 0.000 0.192 88 E C 0.267 176.792 176.600 -0.125 0.000 0.986 88 E CA 0.613 56.943 56.400 -0.117 0.000 0.849 88 E CB 0.231 29.848 29.700 -0.139 0.000 0.797 88 E HN 0.714 nan 8.360 nan 0.000 0.482 89 N N -0.647 117.944 118.700 -0.181 0.000 2.310 89 N HA 0.359 5.099 4.740 -0.000 0.000 0.292 89 N C -2.068 173.368 175.510 -0.124 0.000 1.049 89 N CA -0.599 52.377 53.050 -0.123 0.000 0.849 89 N CB 1.757 40.177 38.487 -0.112 0.000 1.532 89 N HN -0.071 nan 8.380 nan 0.000 0.479 90 L N 3.363 124.527 121.223 -0.097 0.000 2.343 90 L HA 0.705 5.045 4.340 -0.000 0.000 0.278 90 L C -1.423 175.390 176.870 -0.095 0.000 0.996 90 L CA -0.842 53.892 54.840 -0.176 0.000 0.831 90 L CB 0.988 42.881 42.059 -0.276 0.000 1.232 90 L HN 0.598 nan 8.230 nan 0.000 0.413 91 I N 4.930 125.465 120.570 -0.059 0.000 2.410 91 I HA 0.590 4.760 4.170 -0.000 0.000 0.286 91 I C -1.615 174.552 176.117 0.083 0.000 1.009 91 I CA -0.264 61.038 61.300 0.004 0.000 1.111 91 I CB 1.279 39.262 38.000 -0.028 0.000 1.262 91 I HN 0.476 nan 8.210 nan 0.000 0.443 92 L N 6.816 128.091 121.223 0.086 0.000 2.379 92 L HA 0.449 4.789 4.340 -0.000 0.000 0.269 92 L C 0.066 177.074 176.870 0.230 0.000 1.084 92 L CA -0.376 54.537 54.840 0.120 0.000 0.802 92 L CB 0.695 42.785 42.059 0.051 0.000 1.175 92 L HN 0.610 nan 8.230 nan 0.000 0.448 93 H N 0.505 119.617 119.070 0.070 0.000 2.767 93 H HA 0.092 4.648 4.556 -0.000 0.000 0.316 93 H C 0.520 175.928 175.328 0.133 0.000 1.059 93 H CA -0.243 55.817 56.048 0.020 0.000 1.461 93 H CB 0.832 30.366 29.762 -0.379 0.000 1.475 93 H HN 0.485 nan 8.280 nan 0.000 0.531 94 K N 2.509 123.030 120.400 0.200 0.000 2.281 94 K HA -0.103 4.217 4.320 -0.000 0.000 0.203 94 K C 0.169 176.956 176.600 0.312 0.000 1.046 94 K CA 1.340 57.763 56.287 0.226 0.000 0.938 94 K CB 0.299 32.892 32.500 0.156 0.000 0.737 94 K HN 0.631 nan 8.250 nan 0.000 0.458 95 D N -0.685 120.053 120.400 0.565 0.000 2.501 95 D HA -0.008 4.632 4.640 -0.000 0.000 0.226 95 D C -0.587 175.824 176.300 0.184 0.000 1.198 95 D CA -0.431 53.762 54.000 0.322 0.000 0.830 95 D CB -0.377 40.593 40.800 0.284 0.000 1.014 95 D HN 0.133 nan 8.370 nan 0.000 0.496 96 Y N 2.901 123.274 120.300 0.121 0.000 2.712 96 Y HA 0.134 4.684 4.550 -0.000 0.000 0.333 96 Y C 0.448 176.377 175.900 0.049 0.000 1.225 96 Y CA -0.089 58.037 58.100 0.043 0.000 1.499 96 Y CB 0.428 38.918 38.460 0.050 0.000 1.288 96 Y HN -0.038 nan 8.280 nan 0.000 0.575 97 S N 3.882 119.103 115.700 -0.799 0.000 2.565 97 S HA 0.935 5.404 4.470 -0.000 0.000 0.269 97 S C -1.362 172.828 174.600 -0.683 0.000 1.153 97 S CA -0.501 57.334 58.200 -0.608 0.000 0.835 97 S CB 1.312 64.362 63.200 -0.251 0.000 1.122 97 S HN 1.303 nan 8.310 nan 0.000 0.462 98 A N 1.001 123.590 122.820 -0.384 0.000 2.566 98 A HA 0.878 5.198 4.320 -0.000 0.000 0.292 98 A C -0.748 176.778 177.584 -0.096 0.000 1.112 98 A CA -0.493 51.420 52.037 -0.207 0.000 0.707 98 A CB 1.241 20.131 19.000 -0.185 0.000 1.302 98 A HN 1.018 nan 8.150 nan 0.000 0.409 99 D N -1.048 119.283 120.400 -0.115 0.000 2.489 99 D HA 0.323 4.963 4.640 -0.000 0.000 0.232 99 D C 1.252 177.496 176.300 -0.093 0.000 1.230 99 D CA 0.846 54.790 54.000 -0.093 0.000 1.101 99 D CB -0.652 40.098 40.800 -0.083 0.000 1.198 99 D HN 0.522 nan 8.370 nan 0.000 0.611 100 T N -2.783 111.715 114.554 -0.093 0.000 3.118 100 T HA 0.105 4.455 4.350 -0.000 0.000 0.260 100 T C 1.388 176.022 174.700 -0.110 0.000 1.139 100 T CA 0.518 62.577 62.100 -0.069 0.000 1.085 100 T CB -0.176 68.667 68.868 -0.041 0.000 0.934 100 T HN 0.347 nan 8.240 nan 0.000 0.518 101 L N -1.057 120.019 121.223 -0.244 0.000 2.511 101 L HA 0.605 4.945 4.340 -0.000 0.000 0.173 101 L C 0.902 177.215 176.870 -0.928 0.000 1.160 101 L CA 0.118 54.718 54.840 -0.401 0.000 0.964 101 L CB -0.199 41.647 42.059 -0.355 0.000 1.892 101 L HN 0.282 nan 8.230 nan 0.000 0.497 102 A N -0.007 122.048 122.820 -1.275 0.000 2.351 102 A HA 0.404 4.724 4.320 -0.000 0.000 0.257 102 A C -1.037 175.847 177.584 -1.168 0.000 1.087 102 A CA 0.079 50.837 52.037 -2.133 0.000 0.798 102 A CB -0.129 17.934 19.000 -1.562 0.000 1.033 102 A HN 0.579 nan 8.150 nan 0.000 0.488 103 H N 0.832 119.158 119.070 -1.240 0.000 2.538 103 H HA 0.465 5.021 4.556 -0.000 0.000 0.353 103 H C -0.882 174.118 175.328 -0.547 0.000 1.109 103 H CA -0.901 54.780 56.048 -0.613 0.000 1.192 103 H CB 1.345 31.007 29.762 -0.167 0.000 1.555 103 H HN 0.741 nan 8.280 nan 0.000 0.518 104 H N 2.183 121.155 119.070 -0.163 0.000 2.472 104 H HA 0.116 4.672 4.556 -0.000 0.000 0.338 104 H C 0.264 175.538 175.328 -0.091 0.000 1.133 104 H CA -0.795 55.194 56.048 -0.099 0.000 1.216 104 H CB 1.292 30.966 29.762 -0.146 0.000 1.497 104 H HN 0.757 nan 8.280 nan 0.000 0.500 105 N N 1.487 120.231 118.700 0.073 0.000 2.727 105 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 105 N C -0.554 174.883 175.510 -0.121 0.000 1.048 105 N CA 0.735 53.691 53.050 -0.156 0.000 0.714 105 N CB -0.988 37.248 38.487 -0.418 0.000 0.959 105 N HN 0.643 nan 8.380 nan 0.000 0.544 106 D N 1.093 121.491 120.400 -0.003 0.000 2.558 106 D HA 0.450 5.090 4.640 -0.000 0.000 0.221 106 D C -0.024 176.217 176.300 -0.097 0.000 1.143 106 D CA 0.032 54.110 54.000 0.131 0.000 1.010 106 D CB -0.166 40.795 40.800 0.267 0.000 1.068 106 D HN 0.447 nan 8.370 nan 0.000 0.511 107 I N 1.051 121.495 120.570 -0.209 0.000 2.775 107 I HA 0.648 4.818 4.170 -0.000 0.000 0.295 107 I C -1.816 174.211 176.117 -0.151 0.000 1.287 107 I CA -0.577 60.539 61.300 -0.307 0.000 1.029 107 I CB 1.718 39.243 38.000 -0.792 0.000 1.282 107 I HN 0.271 nan 8.210 nan 0.000 0.426 108 A N 7.077 129.944 122.820 0.078 0.000 2.572 108 A HA 0.835 5.155 4.320 -0.000 0.000 0.295 108 A C -2.184 175.566 177.584 0.277 0.000 1.072 108 A CA -0.510 51.665 52.037 0.229 0.000 0.691 108 A CB 1.930 21.047 19.000 0.194 0.000 1.291 108 A HN 0.622 nan 8.150 nan 0.000 0.404 109 L N 1.293 122.663 121.223 0.244 0.000 2.381 109 L HA 0.562 4.902 4.340 -0.000 0.000 0.274 109 L C -1.578 175.410 176.870 0.196 0.000 0.988 109 L CA -0.643 54.334 54.840 0.229 0.000 0.824 109 L CB 1.825 43.932 42.059 0.082 0.000 1.263 109 L HN 0.608 nan 8.230 nan 0.000 0.410 110 L N 4.183 125.502 121.223 0.160 0.000 2.325 110 L HA 0.433 4.773 4.340 -0.000 0.000 0.281 110 L C -0.112 176.640 176.870 -0.198 0.000 1.004 110 L CA -0.233 54.573 54.840 -0.057 0.000 0.823 110 L CB 1.577 43.541 42.059 -0.158 0.000 1.236 110 L HN 0.368 nan 8.230 nan 0.000 0.415 111 K N 4.531 124.592 120.400 -0.564 0.000 2.285 111 K HA 0.543 4.863 4.320 -0.000 0.000 0.286 111 K C -0.494 175.796 176.600 -0.516 0.000 1.072 111 K CA -0.430 55.267 56.287 -0.982 0.000 0.913 111 K CB 0.515 32.243 32.500 -1.287 0.000 1.067 111 K HN 0.645 nan 8.250 nan 0.000 0.479 112 I N 0.936 121.224 120.570 -0.471 0.000 2.488 112 I HA 0.552 4.722 4.170 -0.000 0.000 0.299 112 I C -0.511 175.486 176.117 -0.201 0.000 0.984 112 I CA -0.768 60.350 61.300 -0.304 0.000 1.250 112 I CB 1.566 39.289 38.000 -0.462 0.000 1.389 112 I HN 0.544 nan 8.210 nan 0.000 0.488 113 R N 3.890 124.416 120.500 0.043 0.000 2.523 113 R HA 0.306 4.646 4.340 -0.000 0.000 0.278 113 R C -0.676 175.764 176.300 0.234 0.000 1.150 113 R CA -0.329 55.847 56.100 0.127 0.000 0.987 113 R CB 1.794 32.089 30.300 -0.008 0.000 1.232 113 R HN 1.049 nan 8.270 nan 0.000 0.424 114 S N 2.626 118.504 115.700 0.296 0.000 2.576 114 S HA -0.023 4.447 4.470 -0.000 0.000 0.272 114 S C 1.261 175.844 174.600 -0.028 0.000 1.352 114 S CA 0.126 58.322 58.200 -0.008 0.000 1.021 114 S CB 1.266 64.387 63.200 -0.130 0.000 0.887 114 S HN 0.851 nan 8.310 nan 0.000 0.542 115 K N 0.863 121.213 120.400 -0.084 0.000 2.160 115 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 115 K C 0.902 177.478 176.600 -0.040 0.000 1.047 115 K CA 2.051 58.302 56.287 -0.060 0.000 0.930 115 K CB -0.390 32.065 32.500 -0.074 0.000 0.720 115 K HN 0.736 nan 8.250 nan 0.000 0.450 116 E N -0.115 120.060 120.200 -0.042 0.000 2.463 116 E HA 0.137 4.486 4.350 -0.000 0.000 0.191 116 E C 0.708 177.306 176.600 -0.003 0.000 1.083 116 E CA 0.564 56.950 56.400 -0.023 0.000 0.872 116 E CB 0.475 30.159 29.700 -0.027 0.000 0.966 116 E HN 0.602 nan 8.360 nan 0.000 0.491 117 G N 1.045 109.848 108.800 0.005 0.000 2.143 117 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.249 117 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.249 117 G C 0.139 175.064 174.900 0.042 0.000 0.981 117 G CA -0.068 45.042 45.100 0.017 0.000 0.665 117 G HN 0.221 nan 8.290 nan 0.000 0.528 118 R N -1.052 119.495 120.500 0.078 0.000 2.598 118 R HA 0.675 5.015 4.340 -0.000 0.000 0.279 118 R C 0.385 176.816 176.300 0.219 0.000 0.984 118 R CA -0.324 55.849 56.100 0.121 0.000 0.999 118 R CB 1.265 31.633 30.300 0.113 0.000 1.114 118 R HN 0.223 nan 8.270 nan 0.000 0.493 119 c N 0.560 119.257 118.600 0.161 0.000 2.534 119 c HA 0.586 5.156 4.570 -0.000 0.000 0.398 119 c C 0.700 174.917 174.090 0.212 0.000 1.609 119 c CA -0.490 55.899 56.329 0.099 0.000 1.916 119 c CB 1.044 43.548 42.510 -0.010 0.000 1.954 119 c HN 0.847 nan 8.230 nan 0.000 0.508 120 A N 0.537 123.382 122.820 0.042 0.000 2.440 120 A HA 0.453 4.773 4.320 -0.000 0.000 0.251 120 A C -0.447 177.389 177.584 0.420 0.000 1.089 120 A CA 0.173 52.349 52.037 0.232 0.000 0.779 120 A CB 0.021 19.058 19.000 0.063 0.000 1.022 120 A HN 0.839 nan 8.150 nan 0.000 0.492 121 Q N 2.438 122.446 119.800 0.347 0.000 2.340 121 Q HA 0.407 4.747 4.340 -0.000 0.000 0.268 121 Q C -2.566 173.376 176.000 -0.095 0.000 1.031 121 Q CA -2.156 53.707 55.803 0.101 0.000 0.804 121 Q CB 2.255 31.032 28.738 0.065 0.000 1.286 121 Q HN 0.575 nan 8.270 nan 0.000 0.448 122 P HA -0.065 nan 4.420 nan 0.000 0.265 122 P C -0.714 176.478 177.300 -0.179 0.000 1.193 122 P CA 0.390 63.133 63.100 -0.594 0.000 0.765 122 P CB 0.927 32.136 31.700 -0.820 0.000 0.823 123 S N 1.845 117.516 115.700 -0.049 0.000 2.752 123 S HA 0.382 4.852 4.470 -0.000 0.000 0.284 123 S C 1.034 175.650 174.600 0.026 0.000 1.189 123 S CA -0.910 57.289 58.200 -0.002 0.000 0.835 123 S CB 1.454 64.675 63.200 0.036 0.000 1.192 123 S HN 0.489 nan 8.310 nan 0.000 0.506 124 R N -0.313 120.204 120.500 0.028 0.000 2.235 124 R HA 0.024 4.364 4.340 -0.000 0.000 0.213 124 R C 1.320 177.642 176.300 0.037 0.000 1.059 124 R CA 1.652 57.772 56.100 0.032 0.000 0.997 124 R CB -1.130 29.183 30.300 0.021 0.000 0.884 124 R HN 0.764 nan 8.270 nan 0.000 0.462 125 T N -1.978 112.607 114.554 0.052 0.000 3.040 125 T HA 0.357 4.707 4.350 -0.000 0.000 0.250 125 T C 0.637 175.396 174.700 0.099 0.000 1.058 125 T CA -0.324 61.810 62.100 0.057 0.000 0.988 125 T CB 0.093 68.999 68.868 0.063 0.000 0.993 125 T HN 0.115 nan 8.240 nan 0.000 0.519 126 I N 1.276 121.937 120.570 0.150 0.000 2.478 126 I HA 0.650 4.820 4.170 -0.000 0.000 0.287 126 I C -0.913 175.444 176.117 0.401 0.000 1.042 126 I CA -0.817 60.638 61.300 0.259 0.000 1.067 126 I CB 2.203 40.382 38.000 0.298 0.000 1.233 126 I HN 0.031 nan 8.210 nan 0.000 0.431 127 Q N 3.920 124.008 119.800 0.480 0.000 2.575 127 Q HA 0.560 4.900 4.340 -0.000 0.000 0.290 127 Q C -1.074 175.192 176.000 0.444 0.000 0.963 127 Q CA -0.704 55.468 55.803 0.615 0.000 0.783 127 Q CB 2.144 31.163 28.738 0.469 0.000 1.467 127 Q HN 0.704 nan 8.270 nan 0.000 0.402 128 T N -0.288 114.438 114.554 0.287 0.000 2.934 128 T HA 0.763 5.113 4.350 -0.000 0.000 0.283 128 T C 0.100 174.863 174.700 0.104 0.000 1.005 128 T CA -0.630 61.501 62.100 0.051 0.000 1.041 128 T CB 0.416 69.169 68.868 -0.190 0.000 1.042 128 T HN 0.467 nan 8.240 nan 0.000 0.505 129 I N -0.133 120.385 120.570 -0.087 0.000 2.488 129 I HA 0.453 4.623 4.170 -0.000 0.000 0.299 129 I C 0.393 176.371 176.117 -0.233 0.000 0.984 129 I CA -1.062 59.978 61.300 -0.434 0.000 1.250 129 I CB 0.290 37.895 38.000 -0.660 0.000 1.389 129 I HN 0.697 nan 8.210 nan 0.000 0.488 130 c N 4.978 123.438 118.600 -0.234 0.000 2.652 130 c HA 0.417 4.987 4.570 -0.000 0.000 0.412 130 c C 0.617 174.634 174.090 -0.120 0.000 1.294 130 c CA -0.711 55.536 56.329 -0.136 0.000 2.127 130 c CB -0.772 41.668 42.510 -0.116 0.000 2.691 130 c HN 0.569 nan 8.230 nan 0.000 0.615 131 L N 4.741 125.923 121.223 -0.068 0.000 2.357 131 L HA 0.414 4.754 4.340 -0.000 0.000 0.273 131 L C -1.621 175.231 176.870 -0.030 0.000 1.080 131 L CA -1.326 53.493 54.840 -0.036 0.000 0.803 131 L CB 0.671 42.725 42.059 -0.009 0.000 1.174 131 L HN 0.501 nan 8.230 nan 0.000 0.443 132 P HA 0.095 nan 4.420 nan 0.000 0.272 132 P C -0.808 176.482 177.300 -0.017 0.000 1.240 132 P CA -0.461 62.627 63.100 -0.019 0.000 0.791 132 P CB 0.791 32.494 31.700 0.004 0.000 0.978 133 S N 0.671 116.342 115.700 -0.047 0.000 2.632 133 S HA 0.374 4.844 4.470 -0.000 0.000 0.271 133 S C 0.702 175.268 174.600 -0.057 0.000 1.260 133 S CA -0.916 57.254 58.200 -0.049 0.000 1.010 133 S CB 0.312 63.469 63.200 -0.072 0.000 0.965 133 S HN 0.413 nan 8.310 nan 0.000 0.534 134 M N 2.746 122.340 119.600 -0.010 0.000 2.240 134 M HA -0.021 4.459 4.480 -0.000 0.000 0.346 134 M C 0.711 177.021 176.300 0.017 0.000 1.236 134 M CA 0.907 56.235 55.300 0.046 0.000 0.986 134 M CB -0.458 32.206 32.600 0.108 0.000 1.786 134 M HN 1.117 nan 8.290 nan 0.000 0.457 135 Y N 1.044 121.302 120.300 -0.070 0.000 4.860 135 Y HA -0.351 4.199 4.550 -0.000 0.000 0.229 135 Y C -0.560 175.354 175.900 0.024 0.000 0.996 135 Y CA 1.062 59.118 58.100 -0.073 0.000 1.957 135 Y CB -2.299 36.089 38.460 -0.120 0.000 1.564 135 Y HN 0.780 nan 8.280 nan 0.000 0.553 136 N N 2.236 120.733 118.700 -0.338 0.000 2.408 136 N HA 0.398 5.138 4.740 -0.000 0.000 0.280 136 N C -1.203 174.256 175.510 -0.085 0.000 1.002 136 N CA 0.004 52.886 53.050 -0.280 0.000 0.907 136 N CB 1.811 40.051 38.487 -0.412 0.000 1.161 136 N HN 0.380 nan 8.380 nan 0.000 0.488 137 D N 1.610 121.996 120.400 -0.023 0.000 2.423 137 D HA 0.551 5.191 4.640 -0.000 0.000 0.235 137 D C -2.359 173.934 176.300 -0.012 0.000 1.011 137 D CA -1.052 52.954 54.000 0.011 0.000 0.963 137 D CB 1.284 42.126 40.800 0.070 0.000 1.349 137 D HN 0.345 nan 8.370 nan 0.000 0.508 138 P HA 0.129 nan 4.420 nan 0.000 0.274 138 P C -0.151 177.136 177.300 -0.022 0.000 1.246 138 P CA -0.487 62.593 63.100 -0.033 0.000 0.795 138 P CB 0.583 32.260 31.700 -0.039 0.000 1.006 139 Q N 0.577 120.336 119.800 -0.069 0.000 2.443 139 Q HA 0.215 4.555 4.340 -0.000 0.000 0.232 139 Q C 0.262 176.201 176.000 -0.103 0.000 1.026 139 Q CA -0.243 55.480 55.803 -0.133 0.000 0.924 139 Q CB -0.055 28.524 28.738 -0.264 0.000 1.256 139 Q HN 0.486 nan 8.270 nan 0.000 0.519 140 F N -1.600 118.351 119.950 0.002 0.000 2.545 140 F HA 0.409 4.936 4.527 -0.000 0.000 0.348 140 F C 1.332 177.127 175.800 -0.010 0.000 1.163 140 F CA 0.230 58.226 58.000 -0.006 0.000 1.331 140 F CB 0.100 39.098 39.000 -0.004 0.000 1.138 140 F HN 0.713 nan 8.300 nan 0.000 0.602 141 G N 0.861 109.801 108.800 0.235 0.000 2.225 141 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 141 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 141 G C 0.246 175.165 174.900 0.032 0.000 0.988 141 G CA 0.057 45.233 45.100 0.127 0.000 0.625 141 G HN 0.960 nan 8.290 nan 0.000 0.527 142 T N 2.401 116.957 114.554 0.003 0.000 2.817 142 T HA 0.442 4.792 4.350 -0.000 0.000 0.295 142 T C 0.758 175.448 174.700 -0.017 0.000 0.958 142 T CA 0.712 62.800 62.100 -0.021 0.000 1.157 142 T CB 1.181 70.028 68.868 -0.034 0.000 0.898 142 T HN 0.321 nan 8.240 nan 0.000 0.536 143 S N 2.616 118.304 115.700 -0.020 0.000 2.516 143 S HA 0.235 4.705 4.470 -0.000 0.000 0.282 143 S C 0.187 174.766 174.600 -0.035 0.000 1.286 143 S CA -0.569 57.616 58.200 -0.024 0.000 1.066 143 S CB -0.231 62.957 63.200 -0.020 0.000 0.884 143 S HN 0.778 nan 8.310 nan 0.000 0.491 144 c N 3.116 121.686 118.600 -0.049 0.000 2.712 144 c HA 0.519 5.089 4.570 -0.000 0.000 0.308 144 c C -0.037 174.020 174.090 -0.055 0.000 1.201 144 c CA -1.145 55.147 56.329 -0.061 0.000 1.554 144 c CB 1.420 43.866 42.510 -0.106 0.000 2.117 144 c HN 0.894 nan 8.230 nan 0.000 0.480 145 E N 2.136 122.320 120.200 -0.027 0.000 2.216 145 E HA 0.700 5.050 4.350 -0.000 0.000 0.279 145 E C -0.981 175.615 176.600 -0.007 0.000 0.997 145 E CA -0.316 56.079 56.400 -0.008 0.000 0.817 145 E CB 1.116 30.836 29.700 0.033 0.000 1.096 145 E HN 0.707 nan 8.360 nan 0.000 0.393 146 I N -0.639 119.922 120.570 -0.016 0.000 2.603 146 I HA 0.666 4.836 4.170 -0.000 0.000 0.300 146 I C -0.457 175.642 176.117 -0.030 0.000 1.017 146 I CA -0.761 60.547 61.300 0.013 0.000 1.098 146 I CB 2.368 40.396 38.000 0.046 0.000 1.279 146 I HN 0.551 nan 8.210 nan 0.000 0.437 147 T N 2.320 116.851 114.554 -0.038 0.000 2.933 147 T HA 0.855 5.205 4.350 -0.000 0.000 0.305 147 T C -0.649 173.869 174.700 -0.303 0.000 1.092 147 T CA -0.184 61.777 62.100 -0.232 0.000 1.008 147 T CB 1.585 70.248 68.868 -0.343 0.000 1.102 147 T HN 1.378 nan 8.240 nan 0.000 0.469 148 G N 1.726 110.243 108.800 -0.471 0.000 2.579 148 G HA2 0.505 4.465 3.960 -0.000 0.000 0.292 148 G HA3 0.505 4.465 3.960 -0.000 0.000 0.292 148 G C -0.799 173.846 174.900 -0.424 0.000 1.484 148 G CA -0.705 44.197 45.100 -0.330 0.000 0.813 148 G HN 0.546 nan 8.290 nan 0.000 0.515 149 F N 1.436 121.254 119.950 -0.220 0.000 2.692 149 F HA 0.316 4.843 4.527 -0.000 0.000 0.303 149 F C 1.937 177.474 175.800 -0.438 0.000 1.114 149 F CA 0.157 57.942 58.000 -0.357 0.000 1.361 149 F CB 0.347 38.925 39.000 -0.705 0.000 1.063 149 F HN 0.595 nan 8.300 nan 0.000 0.550 150 G N 0.278 108.960 108.800 -0.198 0.000 2.683 150 G HA2 0.071 4.031 3.960 -0.000 0.000 0.260 150 G HA3 0.071 4.031 3.960 -0.000 0.000 0.260 150 G C -0.058 174.779 174.900 -0.105 0.000 1.238 150 G CA -0.681 44.230 45.100 -0.314 0.000 0.934 150 G HN 0.119 nan 8.290 nan 0.000 0.534 151 K N -0.115 120.311 120.400 0.043 0.000 2.436 151 K HA 0.034 4.354 4.320 -0.000 0.000 0.275 151 K C 1.149 177.782 176.600 0.055 0.000 0.999 151 K CA 0.276 56.651 56.287 0.148 0.000 0.980 151 K CB 0.980 33.589 32.500 0.181 0.000 0.919 151 K HN 0.579 nan 8.250 nan 0.000 0.484 152 E N 1.086 121.315 120.200 0.048 0.000 2.250 152 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 152 E C 0.046 176.652 176.600 0.011 0.000 0.986 152 E CA 0.469 56.869 56.400 0.000 0.000 0.849 152 E CB 0.185 29.888 29.700 0.005 0.000 0.797 152 E HN 0.356 nan 8.360 nan 0.000 0.482 153 N N -0.737 117.985 118.700 0.036 0.000 2.336 153 N HA 0.002 4.742 4.740 -0.000 0.000 0.290 153 N C 0.320 175.870 175.510 0.065 0.000 1.058 153 N CA -0.145 52.931 53.050 0.044 0.000 0.865 153 N CB 1.729 40.240 38.487 0.041 0.000 1.581 153 N HN -0.177 nan 8.380 nan 0.000 0.480 154 S N 0.823 116.563 115.700 0.067 0.000 2.440 154 S HA -0.205 4.265 4.470 -0.000 0.000 0.240 154 S C 1.522 176.174 174.600 0.087 0.000 1.014 154 S CA 1.809 60.056 58.200 0.079 0.000 0.980 154 S CB -0.847 62.394 63.200 0.069 0.000 0.775 154 S HN 0.773 nan 8.310 nan 0.000 0.499 155 T N -1.469 113.135 114.554 0.083 0.000 3.088 155 T HA 0.101 4.451 4.350 -0.000 0.000 0.259 155 T C 0.382 175.162 174.700 0.135 0.000 1.122 155 T CA -0.098 62.060 62.100 0.098 0.000 1.095 155 T CB -0.438 68.482 68.868 0.086 0.000 0.930 155 T HN 0.159 nan 8.240 nan 0.000 0.508 156 D N 1.561 122.023 120.400 0.103 0.000 2.419 156 D HA 0.084 4.723 4.640 -0.000 0.000 0.236 156 D C 0.817 177.189 176.300 0.120 0.000 1.165 156 D CA 0.094 54.128 54.000 0.056 0.000 0.882 156 D CB 0.615 41.403 40.800 -0.020 0.000 1.201 156 D HN 0.472 nan 8.370 nan 0.000 0.443 157 Y N 0.231 120.544 120.300 0.022 0.000 2.314 157 Y HA 0.218 4.768 4.550 -0.000 0.000 0.294 157 Y C 0.630 176.482 175.900 -0.081 0.000 1.139 157 Y CA -0.366 57.723 58.100 -0.018 0.000 1.162 157 Y CB -0.310 38.140 38.460 -0.017 0.000 1.121 157 Y HN 0.058 nan 8.280 nan 0.000 0.529 158 L N 0.609 121.649 121.223 -0.305 0.000 2.416 158 L HA 0.244 4.584 4.340 -0.000 0.000 0.262 158 L C -0.489 176.307 176.870 -0.123 0.000 1.093 158 L CA -1.519 53.176 54.840 -0.241 0.000 0.801 158 L CB -0.125 41.827 42.059 -0.179 0.000 1.191 158 L HN 0.150 nan 8.230 nan 0.000 0.459 159 Y N 1.239 121.526 120.300 -0.022 0.000 2.316 159 Y HA 0.383 4.933 4.550 -0.000 0.000 0.324 159 Y C -1.565 174.340 175.900 0.009 0.000 1.267 159 Y CA -3.052 55.049 58.100 0.002 0.000 1.311 159 Y CB -0.578 37.884 38.460 0.003 0.000 1.267 159 Y HN 0.416 nan 8.280 nan 0.000 0.516 160 P HA 0.065 nan 4.420 nan 0.000 0.269 160 P C -0.302 177.125 177.300 0.211 0.000 1.209 160 P CA 0.043 63.280 63.100 0.227 0.000 0.776 160 P CB 1.035 32.931 31.700 0.325 0.000 0.876 161 E N 0.180 120.454 120.200 0.124 0.000 2.152 161 E HA -0.147 4.202 4.350 -0.000 0.000 0.192 161 E C 0.823 177.522 176.600 0.166 0.000 0.983 161 E CA 0.987 57.430 56.400 0.071 0.000 0.818 161 E CB 0.133 29.827 29.700 -0.010 0.000 0.758 161 E HN 0.467 nan 8.360 nan 0.000 0.467 162 Q N 0.611 120.519 119.800 0.181 0.000 2.309 162 Q HA 0.280 4.620 4.340 -0.000 0.000 0.264 162 Q C -1.006 175.142 176.000 0.247 0.000 1.008 162 Q CA -0.821 55.106 55.803 0.207 0.000 0.853 162 Q CB 1.163 29.875 28.738 -0.043 0.000 1.314 162 Q HN -0.002 nan 8.270 nan 0.000 0.448 163 L N 2.902 124.069 121.223 -0.094 0.000 2.554 163 L HA 0.034 4.374 4.340 -0.000 0.000 0.293 163 L C -0.824 175.899 176.870 -0.245 0.000 1.252 163 L CA 1.461 55.928 54.840 -0.623 0.000 0.862 163 L CB 0.153 41.786 42.059 -0.709 0.000 1.113 163 L HN 0.694 nan 8.230 nan 0.000 0.510 164 K N 5.322 125.492 120.400 -0.384 0.000 2.433 164 K HA 0.719 5.039 4.320 -0.000 0.000 0.252 164 K C -0.982 175.424 176.600 -0.323 0.000 1.015 164 K CA -0.874 55.223 56.287 -0.317 0.000 0.860 164 K CB 2.355 34.641 32.500 -0.355 0.000 1.359 164 K HN 0.715 nan 8.250 nan 0.000 0.452 165 M N 0.172 119.620 119.600 -0.253 0.000 2.520 165 M HA 0.448 4.928 4.480 -0.000 0.000 0.280 165 M C -1.806 174.403 176.300 -0.153 0.000 1.232 165 M CA -0.224 54.961 55.300 -0.191 0.000 0.892 165 M CB 2.623 35.124 32.600 -0.165 0.000 1.728 165 M HN 0.650 nan 8.290 nan 0.000 0.475 166 T N 1.054 115.543 114.554 -0.109 0.000 2.787 166 T HA 0.652 5.001 4.350 -0.000 0.000 0.297 166 T C -2.103 172.561 174.700 -0.060 0.000 1.221 166 T CA -0.446 61.600 62.100 -0.090 0.000 1.006 166 T CB 2.144 70.957 68.868 -0.091 0.000 1.328 166 T HN 0.716 nan 8.240 nan 0.000 0.509 167 V N 2.322 122.204 119.914 -0.054 0.000 2.513 167 V HA 0.899 5.019 4.120 -0.000 0.000 0.299 167 V C -0.924 175.147 176.094 -0.039 0.000 1.035 167 V CA -0.164 62.111 62.300 -0.043 0.000 0.889 167 V CB 1.419 33.219 31.823 -0.037 0.000 0.988 167 V HN 0.738 nan 8.190 nan 0.000 0.440 168 V N 6.491 126.380 119.914 -0.041 0.000 2.925 168 V HA 0.598 4.718 4.120 -0.000 0.000 0.311 168 V C -0.810 175.262 176.094 -0.037 0.000 1.104 168 V CA -0.928 61.353 62.300 -0.033 0.000 0.954 168 V CB 2.733 34.539 31.823 -0.029 0.000 1.022 168 V HN 0.978 nan 8.190 nan 0.000 0.427 169 K N 4.184 124.577 120.400 -0.012 0.000 2.221 169 K HA 0.668 4.988 4.320 -0.000 0.000 0.258 169 K C -1.156 175.451 176.600 0.013 0.000 0.944 169 K CA -0.962 55.324 56.287 -0.001 0.000 0.823 169 K CB 1.751 34.263 32.500 0.020 0.000 1.113 169 K HN 0.245 nan 8.250 nan 0.000 0.431 170 L N 2.576 123.806 121.223 0.012 0.000 2.573 170 L HA 0.027 4.367 4.340 -0.000 0.000 0.290 170 L C 0.102 177.023 176.870 0.085 0.000 1.247 170 L CA 0.730 55.591 54.840 0.036 0.000 0.876 170 L CB -0.435 41.654 42.059 0.050 0.000 1.123 170 L HN 0.611 nan 8.230 nan 0.000 0.505 171 I N 1.019 121.619 120.570 0.049 0.000 2.603 171 I HA 0.250 4.420 4.170 -0.000 0.000 0.300 171 I C 0.393 176.478 176.117 -0.054 0.000 1.017 171 I CA -0.490 60.807 61.300 -0.005 0.000 1.098 171 I CB 2.062 40.057 38.000 -0.008 0.000 1.279 171 I HN 0.590 nan 8.210 nan 0.000 0.437 172 S N 2.931 118.502 115.700 -0.214 0.000 2.584 172 S HA 0.076 4.546 4.470 -0.000 0.000 0.270 172 S C 1.340 175.850 174.600 -0.150 0.000 1.346 172 S CA -0.059 58.009 58.200 -0.220 0.000 1.018 172 S CB 0.425 63.256 63.200 -0.615 0.000 0.899 172 S HN 0.596 nan 8.310 nan 0.000 0.542 173 H N 2.614 121.643 119.070 -0.068 0.000 2.353 173 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 173 H C 2.326 177.605 175.328 -0.082 0.000 1.090 173 H CA 2.212 58.236 56.048 -0.040 0.000 1.327 173 H CB 0.055 29.819 29.762 0.002 0.000 1.383 173 H HN 0.691 nan 8.280 nan 0.000 0.508 174 R N 1.089 121.591 120.500 0.004 0.000 2.092 174 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 174 R C 2.177 178.374 176.300 -0.172 0.000 1.119 174 R CA 1.753 57.814 56.100 -0.064 0.000 0.970 174 R CB -0.156 30.098 30.300 -0.078 0.000 0.864 174 R HN 0.303 nan 8.270 nan 0.000 0.440 175 E N -0.432 119.594 120.200 -0.290 0.000 2.107 175 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 175 E C 1.481 177.671 176.600 -0.683 0.000 0.982 175 E CA 1.174 57.281 56.400 -0.489 0.000 0.809 175 E CB -0.062 29.320 29.700 -0.532 0.000 0.756 175 E HN 0.455 nan 8.360 nan 0.000 0.459 176 c N 0.486 118.849 118.600 -0.396 0.000 2.481 176 c HA 0.062 4.632 4.570 -0.000 0.000 0.275 176 c C 2.356 176.447 174.090 0.002 0.000 1.419 176 c CA 0.459 56.674 56.329 -0.190 0.000 1.773 176 c CB -0.610 41.864 42.510 -0.060 0.000 1.862 176 c HN 0.440 nan 8.230 nan 0.000 0.530 177 Q N 0.292 120.083 119.800 -0.015 0.000 2.403 177 Q HA 0.110 4.450 4.340 -0.000 0.000 0.203 177 Q C 0.674 176.692 176.000 0.031 0.000 0.932 177 Q CA 0.281 56.124 55.803 0.066 0.000 0.945 177 Q CB 0.053 28.840 28.738 0.081 0.000 1.045 177 Q HN 0.681 nan 8.270 nan 0.000 0.511 178 Q N 0.903 120.678 119.800 -0.042 0.000 2.311 178 Q HA 0.003 4.342 4.340 -0.000 0.000 0.272 178 Q C -1.602 174.438 176.000 0.067 0.000 1.012 178 Q CA -1.516 54.270 55.803 -0.029 0.000 0.891 178 Q CB 0.818 29.494 28.738 -0.105 0.000 1.201 178 Q HN 0.158 nan 8.270 nan 0.000 0.391 179 P HA -0.250 nan 4.420 nan 0.000 0.218 179 P C 0.366 177.730 177.300 0.106 0.000 1.152 179 P CA 1.753 64.868 63.100 0.026 0.000 0.857 179 P CB 0.070 31.721 31.700 -0.080 0.000 0.787 180 H N -3.599 115.521 119.070 0.084 0.000 2.529 180 H HA -0.040 4.516 4.556 -0.000 0.000 0.277 180 H C 1.334 176.645 175.328 -0.029 0.000 0.999 180 H CA 0.102 56.173 56.048 0.039 0.000 1.256 180 H CB 0.027 29.812 29.762 0.038 0.000 1.402 180 H HN 0.177 nan 8.280 nan 0.000 0.566 181 Y N -1.223 119.043 120.300 -0.056 0.000 3.098 181 Y HA -0.035 4.515 4.550 -0.000 0.000 0.204 181 Y C 0.978 176.715 175.900 -0.270 0.000 0.896 181 Y CA 0.263 58.183 58.100 -0.301 0.000 1.051 181 Y CB -0.295 38.008 38.460 -0.262 0.000 1.077 181 Y HN -0.019 nan 8.280 nan 0.000 0.463 182 Y N -0.112 120.346 120.300 0.263 0.000 2.500 182 Y HA 0.354 4.904 4.550 -0.000 0.000 0.246 182 Y C 1.358 177.358 175.900 0.167 0.000 1.146 182 Y CA -0.348 57.879 58.100 0.211 0.000 1.230 182 Y CB 0.099 38.718 38.460 0.265 0.000 1.214 182 Y HN 0.563 nan 8.280 nan 0.000 0.526 183 G N 0.858 109.810 108.800 0.252 0.000 2.672 183 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.324 183 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.324 183 G C 1.552 176.552 174.900 0.167 0.000 1.286 183 G CA 1.168 46.367 45.100 0.165 0.000 1.004 183 G HN 0.300 nan 8.290 nan 0.000 0.548 184 S N 1.076 116.853 115.700 0.128 0.000 2.469 184 S HA -0.027 4.443 4.470 -0.000 0.000 0.238 184 S C 1.888 176.569 174.600 0.136 0.000 0.998 184 S CA 1.715 59.982 58.200 0.111 0.000 0.957 184 S CB -0.145 63.098 63.200 0.073 0.000 0.764 184 S HN 0.574 nan 8.310 nan 0.000 0.514 185 E N 1.257 121.555 120.200 0.163 0.000 2.150 185 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 185 E C 1.004 177.720 176.600 0.193 0.000 0.985 185 E CA 0.653 57.126 56.400 0.121 0.000 0.814 185 E CB -0.377 29.374 29.700 0.084 0.000 0.752 185 E HN 0.561 nan 8.360 nan 0.000 0.466 186 V N 0.601 120.684 119.914 0.281 0.000 2.432 186 V HA 0.418 4.538 4.120 -0.000 0.000 0.275 186 V C 0.297 176.553 176.094 0.270 0.000 1.043 186 V CA -0.559 61.913 62.300 0.286 0.000 0.925 186 V CB 1.125 33.087 31.823 0.230 0.000 0.985 186 V HN 0.066 nan 8.190 nan 0.000 0.466 187 T N 0.687 115.405 114.554 0.273 0.000 2.919 187 T HA 0.394 4.744 4.350 -0.000 0.000 0.282 187 T C 1.376 176.252 174.700 0.294 0.000 1.020 187 T CA 0.214 62.464 62.100 0.249 0.000 0.994 187 T CB 1.296 70.296 68.868 0.219 0.000 1.180 187 T HN 1.099 nan 8.240 nan 0.000 0.566 188 T N -1.338 113.277 114.554 0.101 0.000 2.897 188 T HA -0.107 4.243 4.350 -0.000 0.000 0.271 188 T C 1.121 175.739 174.700 -0.137 0.000 1.084 188 T CA 1.150 63.216 62.100 -0.056 0.000 1.123 188 T CB -0.637 68.198 68.868 -0.056 0.000 0.865 188 T HN 0.847 nan 8.240 nan 0.000 0.496 189 K N 0.423 120.791 120.400 -0.054 0.000 2.493 189 K HA 0.469 4.789 4.320 -0.000 0.000 0.207 189 K C 0.058 176.718 176.600 0.099 0.000 1.033 189 K CA -0.224 56.002 56.287 -0.102 0.000 1.161 189 K CB 0.063 32.579 32.500 0.026 0.000 0.873 189 K HN 0.364 nan 8.250 nan 0.000 0.491 190 M N 1.191 120.857 119.600 0.111 0.000 2.602 190 M HA 0.427 4.907 4.480 -0.000 0.000 0.312 190 M C -1.263 175.051 176.300 0.024 0.000 1.181 190 M CA -1.131 54.225 55.300 0.094 0.000 0.910 190 M CB 2.036 34.698 32.600 0.103 0.000 1.723 190 M HN -0.057 nan 8.290 nan 0.000 0.459 191 L N 0.919 122.148 121.223 0.009 0.000 2.386 191 L HA 0.577 4.917 4.340 -0.000 0.000 0.271 191 L C -1.029 175.843 176.870 0.004 0.000 0.993 191 L CA -0.311 54.510 54.840 -0.032 0.000 0.819 191 L CB 2.089 44.166 42.059 0.031 0.000 1.294 191 L HN 0.753 nan 8.230 nan 0.000 0.414 192 c N 1.825 120.395 118.600 -0.049 0.000 2.398 192 c HA 0.952 5.522 4.570 -0.000 0.000 0.364 192 c C 0.423 174.560 174.090 0.078 0.000 1.219 192 c CA -0.609 55.741 56.329 0.034 0.000 2.312 192 c CB 0.669 43.187 42.510 0.014 0.000 2.428 192 c HN 0.920 nan 8.230 nan 0.000 0.564 193 A N 1.098 124.009 122.820 0.152 0.000 2.547 193 A HA 0.952 5.272 4.320 -0.000 0.000 0.297 193 A C -0.841 176.815 177.584 0.119 0.000 1.056 193 A CA 0.141 52.228 52.037 0.084 0.000 0.688 193 A CB 1.183 20.138 19.000 -0.075 0.000 1.282 193 A HN 1.840 nan 8.150 nan 0.000 0.400 194 A N 0.819 123.682 122.820 0.072 0.000 2.581 194 A HA 0.731 5.051 4.320 -0.000 0.000 0.290 194 A C -1.600 176.010 177.584 0.043 0.000 1.119 194 A CA -0.381 51.696 52.037 0.065 0.000 0.670 194 A CB 0.935 19.975 19.000 0.067 0.000 1.280 194 A HN 0.947 nan 8.150 nan 0.000 0.425 195 D N 0.283 120.704 120.400 0.035 0.000 2.308 195 D HA 0.462 5.102 4.640 -0.000 0.000 0.251 195 D C -1.502 174.819 176.300 0.035 0.000 1.127 195 D CA -1.516 52.492 54.000 0.014 0.000 0.876 195 D CB 1.194 41.985 40.800 -0.015 0.000 1.176 195 D HN 0.074 nan 8.370 nan 0.000 0.446 196 P HA -0.186 nan 4.420 nan 0.000 0.220 196 P C -0.274 177.065 177.300 0.065 0.000 1.155 196 P CA 1.346 64.472 63.100 0.043 0.000 0.880 196 P CB 0.208 31.921 31.700 0.021 0.000 0.790 197 Q N -2.687 117.138 119.800 0.042 0.000 2.878 197 Q HA 0.324 4.664 4.340 -0.000 0.000 0.232 197 Q C -0.955 175.101 176.000 0.094 0.000 0.893 197 Q CA -0.686 55.201 55.803 0.141 0.000 0.742 197 Q CB -0.277 28.632 28.738 0.285 0.000 1.354 197 Q HN 0.279 nan 8.270 nan 0.000 0.466 198 W N 3.993 125.269 121.300 -0.039 0.000 1.814 198 W HA -0.239 4.420 4.660 -0.000 0.000 0.259 198 W C -0.620 175.874 176.519 -0.041 0.000 1.042 198 W CA 1.500 58.815 57.345 -0.050 0.000 0.450 198 W CB -1.521 27.900 29.460 -0.063 0.000 2.061 198 W HN 0.490 nan 8.180 nan 0.000 1.213 199 K N 0.344 120.622 120.400 -0.203 0.000 2.348 199 K HA 0.238 4.558 4.320 -0.000 0.000 0.194 199 K C 0.740 177.273 176.600 -0.112 0.000 1.052 199 K CA 1.121 57.246 56.287 -0.269 0.000 1.004 199 K CB 0.906 33.185 32.500 -0.367 0.000 0.873 199 K HN 0.203 nan 8.250 nan 0.000 0.523 200 T N 0.284 114.799 114.554 -0.064 0.000 2.903 200 T HA 0.464 4.814 4.350 -0.000 0.000 0.299 200 T C -2.047 172.649 174.700 -0.006 0.000 1.093 200 T CA -0.498 61.575 62.100 -0.044 0.000 1.002 200 T CB 1.746 70.573 68.868 -0.068 0.000 1.127 200 T HN 0.015 nan 8.240 nan 0.000 0.488 201 D N 0.082 120.481 120.400 -0.002 0.000 2.926 201 D HA 0.260 4.900 4.640 -0.000 0.000 0.272 201 D C -0.767 175.545 176.300 0.020 0.000 1.172 201 D CA -0.230 53.786 54.000 0.026 0.000 0.731 201 D CB 1.316 42.135 40.800 0.031 0.000 1.282 201 D HN 0.644 nan 8.370 nan 0.000 0.430 202 S N -0.310 115.416 115.700 0.043 0.000 2.603 202 S HA 0.688 5.158 4.470 -0.000 0.000 0.268 202 S C 0.242 174.841 174.600 -0.002 0.000 1.317 202 S CA -0.450 57.763 58.200 0.022 0.000 1.012 202 S CB 1.468 64.685 63.200 0.029 0.000 0.926 202 S HN 0.653 nan 8.310 nan 0.000 0.539 203 c N 0.427 119.027 118.600 0.001 0.000 3.335 203 c HA 0.486 5.056 4.570 -0.000 0.000 0.356 203 c C -0.619 173.493 174.090 0.037 0.000 1.570 203 c CA -0.587 55.754 56.329 0.020 0.000 1.271 203 c CB 1.469 44.000 42.510 0.034 0.000 1.873 203 c HN 1.033 nan 8.230 nan 0.000 0.439 204 Q N 0.474 120.322 119.800 0.080 0.000 2.286 204 Q HA 0.365 4.705 4.340 -0.000 0.000 0.290 204 Q C 1.000 177.069 176.000 0.114 0.000 1.049 204 Q CA 1.718 57.598 55.803 0.128 0.000 0.923 204 Q CB 0.384 29.234 28.738 0.186 0.000 1.183 204 Q HN 1.615 nan 8.270 nan 0.000 0.383 205 G N 4.072 112.928 108.800 0.094 0.000 2.194 205 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.236 205 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.236 205 G C 0.291 175.185 174.900 -0.010 0.000 0.987 205 G CA 0.263 45.313 45.100 -0.083 0.000 0.635 205 G HN 0.738 nan 8.290 nan 0.000 0.520 206 D N 0.707 121.128 120.400 0.035 0.000 2.367 206 D HA 0.207 4.847 4.640 -0.000 0.000 0.207 206 D C 1.366 177.735 176.300 0.116 0.000 1.034 206 D CA 0.591 54.643 54.000 0.087 0.000 0.861 206 D CB 0.196 41.022 40.800 0.044 0.000 0.943 206 D HN 0.334 nan 8.370 nan 0.000 0.515 207 S N -0.314 115.434 115.700 0.079 0.000 2.571 207 S HA 0.204 4.674 4.470 -0.000 0.000 0.298 207 S C 1.625 176.274 174.600 0.083 0.000 1.280 207 S CA 1.056 59.298 58.200 0.070 0.000 1.052 207 S CB 0.670 63.921 63.200 0.086 0.000 0.799 207 S HN 0.505 nan 8.310 nan 0.000 0.501 208 G N 2.022 110.875 108.800 0.087 0.000 2.304 208 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.252 208 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.252 208 G C 0.497 175.492 174.900 0.158 0.000 1.014 208 G CA 0.234 45.394 45.100 0.099 0.000 0.619 208 G HN 1.182 nan 8.290 nan 0.000 0.525 209 G N 1.096 110.036 108.800 0.235 0.000 2.651 209 G HA2 0.541 4.501 3.960 -0.000 0.000 0.260 209 G HA3 0.541 4.501 3.960 -0.000 0.000 0.260 209 G C -1.851 173.231 174.900 0.304 0.000 1.216 209 G CA -0.092 45.223 45.100 0.358 0.000 0.913 209 G HN 0.388 nan 8.290 nan 0.000 0.535 210 P HA 0.157 nan 4.420 nan 0.000 0.280 210 P C -0.584 176.818 177.300 0.171 0.000 1.244 210 P CA -0.337 62.918 63.100 0.258 0.000 0.784 210 P CB 1.472 33.389 31.700 0.362 0.000 0.913 211 L N 4.907 126.173 121.223 0.072 0.000 2.276 211 L HA 0.354 4.694 4.340 -0.000 0.000 0.286 211 L C -1.066 175.764 176.870 -0.066 0.000 1.024 211 L CA -0.754 54.034 54.840 -0.087 0.000 0.826 211 L CB 1.215 43.062 42.059 -0.354 0.000 1.211 211 L HN 0.082 nan 8.230 nan 0.000 0.422 212 V N 4.938 124.829 119.914 -0.038 0.000 2.409 212 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 212 V C -0.158 175.904 176.094 -0.054 0.000 1.020 212 V CA -0.421 61.850 62.300 -0.049 0.000 0.848 212 V CB 1.638 33.463 31.823 0.003 0.000 0.990 212 V HN 0.876 nan 8.190 nan 0.000 0.430 213 c N 2.488 121.043 118.600 -0.075 0.000 2.707 213 c HA 0.623 5.193 4.570 -0.000 0.000 0.313 213 c C 0.638 174.690 174.090 -0.063 0.000 1.209 213 c CA -0.934 55.359 56.329 -0.061 0.000 1.635 213 c CB 1.722 44.195 42.510 -0.063 0.000 2.206 213 c HN 0.751 nan 8.230 nan 0.000 0.485 214 S N 1.626 117.298 115.700 -0.046 0.000 2.516 214 S HA 0.514 4.984 4.470 -0.000 0.000 0.282 214 S C -0.653 173.917 174.600 -0.050 0.000 1.286 214 S CA -0.086 58.087 58.200 -0.045 0.000 1.066 214 S CB -0.132 63.049 63.200 -0.031 0.000 0.884 214 S HN 0.630 nan 8.310 nan 0.000 0.491 215 L N 5.117 126.307 121.223 -0.054 0.000 2.516 215 L HA 0.340 4.680 4.340 -0.000 0.000 0.267 215 L C -0.364 176.475 176.870 -0.052 0.000 0.957 215 L CA -0.238 54.569 54.840 -0.055 0.000 0.860 215 L CB 1.436 43.459 42.059 -0.060 0.000 1.265 215 L HN 0.937 nan 8.230 nan 0.000 0.403 216 Q N 3.406 123.177 119.800 -0.048 0.000 2.416 216 Q HA -0.231 4.109 4.340 -0.000 0.000 0.319 216 Q C 1.003 176.983 176.000 -0.034 0.000 1.318 216 Q CA 1.276 57.054 55.803 -0.042 0.000 0.915 216 Q CB -1.086 27.624 28.738 -0.046 0.000 1.184 216 Q HN 1.206 nan 8.270 nan 0.000 0.444 217 G N -0.339 108.443 108.800 -0.030 0.000 2.148 217 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.254 217 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.254 217 G C -0.108 174.778 174.900 -0.023 0.000 0.981 217 G CA 0.444 45.531 45.100 -0.022 0.000 0.670 217 G HN 0.586 nan 8.290 nan 0.000 0.528 218 R N -1.430 119.048 120.500 -0.036 0.000 2.673 218 R HA 0.749 5.089 4.340 -0.000 0.000 0.281 218 R C -0.081 176.174 176.300 -0.075 0.000 0.991 218 R CA -1.414 54.658 56.100 -0.047 0.000 0.896 218 R CB 1.004 31.274 30.300 -0.051 0.000 1.201 218 R HN 0.012 nan 8.270 nan 0.000 0.457 219 M N 2.835 122.376 119.600 -0.098 0.000 2.292 219 M HA 0.105 4.585 4.480 -0.000 0.000 0.342 219 M C 0.131 176.285 176.300 -0.244 0.000 1.538 219 M CA 0.463 55.666 55.300 -0.160 0.000 1.163 219 M CB 0.373 32.868 32.600 -0.175 0.000 1.823 219 M HN 0.875 nan 8.290 nan 0.000 0.462 220 T N 2.917 117.356 114.554 -0.192 0.000 2.912 220 T HA 0.488 4.838 4.350 -0.000 0.000 0.288 220 T C -0.362 174.234 174.700 -0.173 0.000 1.030 220 T CA -0.918 61.073 62.100 -0.181 0.000 1.020 220 T CB 1.528 70.330 68.868 -0.109 0.000 1.056 220 T HN 0.635 nan 8.240 nan 0.000 0.480 221 L N 4.581 125.713 121.223 -0.152 0.000 2.404 221 L HA 0.229 4.569 4.340 -0.000 0.000 0.277 221 L C 1.028 177.879 176.870 -0.032 0.000 1.184 221 L CA 0.147 54.931 54.840 -0.094 0.000 1.013 221 L CB -0.139 41.880 42.059 -0.067 0.000 1.318 221 L HN 0.980 nan 8.230 nan 0.000 0.435 222 T N 2.065 116.596 114.554 -0.038 0.000 2.896 222 T HA 0.115 4.465 4.350 -0.000 0.000 0.263 222 T C 0.772 175.487 174.700 0.024 0.000 1.050 222 T CA 0.830 62.923 62.100 -0.010 0.000 1.140 222 T CB 0.334 69.177 68.868 -0.041 0.000 0.877 222 T HN 0.709 nan 8.240 nan 0.000 0.457 223 G N -0.222 108.583 108.800 0.010 0.000 2.682 223 G HA2 0.676 4.636 3.960 -0.000 0.000 0.290 223 G HA3 0.676 4.636 3.960 -0.000 0.000 0.290 223 G C -1.930 173.049 174.900 0.132 0.000 1.425 223 G CA -0.816 44.331 45.100 0.078 0.000 0.807 223 G HN 0.237 nan 8.290 nan 0.000 0.482 224 I N 0.616 121.311 120.570 0.207 0.000 2.466 224 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 224 I C 0.093 176.360 176.117 0.250 0.000 1.026 224 I CA -0.999 60.423 61.300 0.203 0.000 1.078 224 I CB 2.341 40.401 38.000 0.101 0.000 1.249 224 I HN 0.196 nan 8.210 nan 0.000 0.429 225 V N 5.160 125.230 119.914 0.259 0.000 2.583 225 V HA -0.086 4.034 4.120 -0.000 0.000 0.302 225 V C 0.895 176.932 176.094 -0.094 0.000 1.033 225 V CA 0.946 63.237 62.300 -0.014 0.000 1.194 225 V CB 0.628 32.480 31.823 0.048 0.000 0.879 225 V HN 0.983 nan 8.190 nan 0.000 0.482 226 S N 4.981 120.512 115.700 -0.281 0.000 3.249 226 S HA 0.346 4.816 4.470 -0.000 0.000 0.237 226 S C -0.126 174.382 174.600 -0.152 0.000 1.007 226 S CA 0.141 58.281 58.200 -0.101 0.000 0.811 226 S CB 0.587 63.783 63.200 -0.006 0.000 0.832 226 S HN 0.914 nan 8.310 nan 0.000 0.573 227 W N -0.239 120.748 121.300 -0.522 0.000 2.982 227 W HA 0.584 5.244 4.660 -0.000 0.000 0.344 227 W C -0.770 175.484 176.519 -0.441 0.000 1.215 227 W CA -0.542 56.465 57.345 -0.563 0.000 1.182 227 W CB 0.287 29.219 29.460 -0.879 0.000 1.437 227 W HN 0.552 nan 8.180 nan 0.000 0.570 228 G N 1.249 110.028 108.800 -0.036 0.000 2.489 228 G HA2 0.444 4.404 3.960 -0.000 0.000 0.291 228 G HA3 0.444 4.404 3.960 -0.000 0.000 0.291 228 G C -2.263 172.728 174.900 0.152 0.000 1.487 228 G CA -1.321 43.722 45.100 -0.095 0.000 0.795 228 G HN 0.615 nan 8.290 nan 0.000 0.513 229 R N 0.632 121.292 120.500 0.267 0.000 2.234 229 R HA 0.602 4.942 4.340 -0.000 0.000 0.324 229 R C 1.098 177.469 176.300 0.119 0.000 1.054 229 R CA 1.302 57.535 56.100 0.222 0.000 0.912 229 R CB 0.166 30.654 30.300 0.314 0.000 1.030 229 R HN 2.315 nan 8.270 nan 0.000 0.455 230 G N 2.545 111.394 108.800 0.082 0.000 2.633 230 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.263 230 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.263 230 G C -0.885 174.045 174.900 0.050 0.000 1.310 230 G CA 0.008 45.141 45.100 0.055 0.000 0.914 230 G HN 0.838 nan 8.290 nan 0.000 0.569 231 c N -0.253 118.373 118.600 0.044 0.000 2.481 231 c HA 0.812 5.382 4.570 -0.000 0.000 0.324 231 c C 0.953 175.076 174.090 0.055 0.000 1.170 231 c CA 0.644 56.998 56.329 0.043 0.000 1.361 231 c CB 0.385 42.922 42.510 0.045 0.000 1.977 231 c HN 2.635 nan 8.230 nan 0.000 0.459 232 A N 3.585 126.441 122.820 0.060 0.000 2.610 232 A HA -0.174 4.146 4.320 -0.000 0.000 0.299 232 A C -0.291 177.385 177.584 0.153 0.000 1.487 232 A CA 0.792 52.895 52.037 0.110 0.000 0.743 232 A CB -1.927 17.143 19.000 0.117 0.000 1.070 232 A HN 0.820 nan 8.150 nan 0.000 0.439 233 L N -0.454 120.795 121.223 0.044 0.000 2.325 233 L HA 0.462 4.802 4.340 -0.000 0.000 0.278 233 L C 0.779 177.567 176.870 -0.137 0.000 1.023 233 L CA -0.887 53.911 54.840 -0.071 0.000 0.811 233 L CB 1.520 43.522 42.059 -0.096 0.000 1.249 233 L HN 0.452 nan 8.230 nan 0.000 0.431 234 K N 1.952 122.190 120.400 -0.269 0.000 2.489 234 K HA -0.062 4.257 4.320 -0.000 0.000 0.278 234 K C -0.101 176.269 176.600 -0.382 0.000 1.000 234 K CA 0.301 56.419 56.287 -0.283 0.000 1.012 234 K CB 0.265 32.527 32.500 -0.396 0.000 0.903 234 K HN 0.656 nan 8.250 nan 0.000 0.485 235 D N 1.771 121.856 120.400 -0.526 0.000 3.059 235 D HA -0.162 4.478 4.640 -0.000 0.000 0.213 235 D C -0.813 174.877 176.300 -1.016 0.000 1.144 235 D CA 1.186 54.524 54.000 -1.104 0.000 0.975 235 D CB -0.312 39.945 40.800 -0.905 0.000 1.125 235 D HN 0.490 nan 8.370 nan 0.000 0.412 236 K N 0.443 120.502 120.400 -0.568 0.000 2.499 236 K HA 0.377 4.697 4.320 -0.000 0.000 0.215 236 K C -2.474 174.019 176.600 -0.178 0.000 1.041 236 K CA -1.435 54.600 56.287 -0.420 0.000 1.031 236 K CB 1.719 34.120 32.500 -0.166 0.000 1.479 236 K HN 0.119 nan 8.250 nan 0.000 0.518 237 P HA 0.125 nan 4.420 nan 0.000 0.276 237 P C 0.405 177.726 177.300 0.034 0.000 1.261 237 P CA -0.427 62.680 63.100 0.013 0.000 0.800 237 P CB 0.652 32.395 31.700 0.072 0.000 1.066 238 G N -0.214 108.583 108.800 -0.005 0.000 2.398 238 G HA2 0.401 4.361 3.960 -0.000 0.000 0.246 238 G HA3 0.401 4.361 3.960 -0.000 0.000 0.246 238 G C -0.580 174.069 174.900 -0.418 0.000 1.289 238 G CA -0.164 44.802 45.100 -0.223 0.000 0.869 238 G HN 0.318 nan 8.290 nan 0.000 0.543 239 V N 2.192 121.524 119.914 -0.969 0.000 2.667 239 V HA 0.587 4.707 4.120 -0.000 0.000 0.308 239 V C -0.875 174.605 176.094 -1.023 0.000 1.048 239 V CA -0.745 60.960 62.300 -0.991 0.000 0.928 239 V CB 1.377 32.178 31.823 -1.704 0.000 1.004 239 V HN 0.668 nan 8.190 nan 0.000 0.444 240 Y N -0.037 120.093 120.300 -0.284 0.000 2.524 240 Y HA 0.496 5.046 4.550 -0.000 0.000 0.347 240 Y C 0.579 176.446 175.900 -0.056 0.000 1.005 240 Y CA -0.821 57.203 58.100 -0.127 0.000 1.025 240 Y CB 2.061 40.472 38.460 -0.082 0.000 1.275 240 Y HN 0.553 nan 8.280 nan 0.000 0.460 241 T N 2.633 117.258 114.554 0.118 0.000 2.901 241 T HA 0.145 4.495 4.350 -0.000 0.000 0.301 241 T C 0.205 174.999 174.700 0.156 0.000 1.012 241 T CA -0.476 61.678 62.100 0.091 0.000 1.135 241 T CB 0.225 69.057 68.868 -0.059 0.000 0.936 241 T HN 0.434 nan 8.240 nan 0.000 0.539 242 R N 3.625 124.273 120.500 0.246 0.000 2.608 242 R HA 0.241 4.581 4.340 -0.000 0.000 0.277 242 R C 0.900 177.442 176.300 0.403 0.000 1.341 242 R CA -0.246 55.996 56.100 0.237 0.000 1.199 242 R CB -0.353 29.994 30.300 0.079 0.000 1.156 242 R HN 0.521 nan 8.270 nan 0.000 0.558 243 V N 2.212 122.303 119.914 0.296 0.000 2.453 243 V HA -0.278 3.842 4.120 -0.000 0.000 0.252 243 V C 2.196 178.512 176.094 0.370 0.000 1.068 243 V CA 2.329 64.820 62.300 0.319 0.000 1.070 243 V CB -0.313 31.606 31.823 0.160 0.000 0.664 243 V HN 0.846 nan 8.190 nan 0.000 0.461 244 S N -0.912 114.965 115.700 0.295 0.000 2.515 244 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 244 S C 1.552 176.299 174.600 0.245 0.000 0.987 244 S CA 0.997 59.337 58.200 0.234 0.000 0.936 244 S CB -0.550 62.753 63.200 0.173 0.000 0.766 244 S HN 0.716 nan 8.310 nan 0.000 0.528 245 H N -0.471 118.667 119.070 0.114 0.000 2.539 245 H HA 0.391 4.947 4.556 -0.000 0.000 0.267 245 H C -0.109 175.019 175.328 -0.333 0.000 0.982 245 H CA 0.019 55.993 56.048 -0.123 0.000 1.146 245 H CB -0.086 29.518 29.762 -0.262 0.000 1.382 245 H HN 0.551 nan 8.280 nan 0.000 0.577 246 F N -1.188 118.890 119.950 0.213 0.000 2.772 246 F HA 0.180 4.707 4.527 -0.000 0.000 0.316 246 F C 1.314 177.271 175.800 0.262 0.000 1.114 246 F CA -0.075 58.067 58.000 0.237 0.000 1.191 246 F CB 0.317 39.435 39.000 0.197 0.000 1.065 246 F HN 0.021 nan 8.300 nan 0.000 0.534 247 L N 0.960 122.356 121.223 0.288 0.000 2.013 247 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 247 L C -0.350 176.625 176.870 0.174 0.000 1.073 247 L CA 1.843 56.800 54.840 0.196 0.000 0.753 247 L CB -1.824 40.302 42.059 0.111 0.000 0.890 247 L HN 0.092 nan 8.230 nan 0.000 0.432 248 P HA -0.226 nan 4.420 nan 0.000 0.214 248 P C 1.290 178.702 177.300 0.187 0.000 1.163 248 P CA 1.394 64.571 63.100 0.128 0.000 0.883 248 P CB -0.156 31.611 31.700 0.112 0.000 0.788 249 W N 0.757 122.149 121.300 0.152 0.000 2.315 249 W HA -0.232 4.428 4.660 -0.000 0.000 0.323 249 W C 2.086 178.739 176.519 0.223 0.000 1.233 249 W CA 1.687 59.185 57.345 0.256 0.000 1.267 249 W CB -0.991 28.684 29.460 0.357 0.000 1.160 249 W HN -0.214 nan 8.180 nan 0.000 0.474 250 I N 0.692 121.496 120.570 0.389 0.000 2.118 250 I HA -0.417 3.753 4.170 -0.000 0.000 0.241 250 I C 2.598 178.605 176.117 -0.183 0.000 1.070 250 I CA 1.559 62.877 61.300 0.029 0.000 1.327 250 I CB -0.875 37.206 38.000 0.134 0.000 1.034 250 I HN -0.012 nan 8.210 nan 0.000 0.405 251 R N 0.528 120.979 120.500 -0.083 0.000 2.073 251 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 251 R C 2.460 178.634 176.300 -0.210 0.000 1.134 251 R CA 1.459 57.476 56.100 -0.138 0.000 0.952 251 R CB -1.494 28.765 30.300 -0.067 0.000 0.850 251 R HN 0.306 nan 8.270 nan 0.000 0.433 252 S N 0.456 116.028 115.700 -0.214 0.000 2.368 252 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 252 S C 1.676 175.972 174.600 -0.507 0.000 1.044 252 S CA 1.305 59.299 58.200 -0.344 0.000 1.062 252 S CB -0.219 62.747 63.200 -0.389 0.000 0.931 252 S HN 0.446 nan 8.310 nan 0.000 0.440 253 H N -0.165 118.586 119.070 -0.532 0.000 2.551 253 H HA 0.108 4.664 4.556 -0.000 0.000 0.266 253 H C 1.534 176.453 175.328 -0.682 0.000 0.977 253 H CA 1.446 57.112 56.048 -0.637 0.000 1.163 253 H CB -0.068 29.092 29.762 -1.002 0.000 1.381 253 H HN 0.599 nan 8.280 nan 0.000 0.581 254 T N -2.229 111.948 114.554 -0.629 0.000 3.174 254 T HA 0.190 4.540 4.350 -0.000 0.000 0.269 254 T C 1.215 175.775 174.700 -0.234 0.000 1.017 254 T CA -0.490 61.102 62.100 -0.847 0.000 0.899 254 T CB 0.471 68.589 68.868 -1.251 0.000 1.077 254 T HN 0.063 nan 8.240 nan 0.000 0.552 255 K N 0.750 121.072 120.400 -0.130 0.000 2.424 255 K HA 0.388 4.708 4.320 -0.000 0.000 0.200 255 K C 1.357 177.963 176.600 0.010 0.000 1.279 255 K CA 0.373 56.640 56.287 -0.034 0.000 0.918 255 K CB 0.864 33.321 32.500 -0.071 0.000 1.287 255 K HN 0.438 nan 8.250 nan 0.000 0.502 256 E N -1.022 119.162 120.200 -0.026 0.000 2.447 256 E HA -0.011 4.339 4.350 -0.000 0.000 0.244 256 E C 0.380 176.958 176.600 -0.037 0.000 1.098 256 E CA 0.433 56.829 56.400 -0.006 0.000 1.724 256 E CB 0.735 30.426 29.700 -0.015 0.000 3.247 256 E HN 0.038 nan 8.360 nan 0.000 1.055 257 E N -0.829 119.308 120.200 -0.104 0.000 2.447 257 E HA 0.226 4.576 4.350 -0.000 0.000 0.244 257 E C -0.405 176.036 176.600 -0.264 0.000 1.098 257 E CA 0.999 57.309 56.400 -0.149 0.000 1.724 257 E CB 0.904 30.550 29.700 -0.089 0.000 3.247 257 E HN 0.244 nan 8.360 nan 0.000 1.055 258 N N 0.000 118.572 118.700 -0.214 0.000 1.763 258 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 258 N CA 0.000 nan 53.050 nan 0.000 0.885 258 N CB 0.000 nan 38.487 nan 0.000 1.341 258 N HN 0.000 nan 8.380 nan 0.000 0.667