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 3ak3_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVSFKRYELP PLPYNYNALE PYIIEEIMKL HHQKHHNTYV KGANAALEKI DATA SEQUENCE EKHLKGEIQI DVRAVMRDFS FNYAGHIMHT IFWPNMAPPG KGGGTPGGRV DATA SEQUENCE ADLIEKQFGG FEKFKALFSA AAKTVEGVGW GVLAFDPLTE ELRILQVEKH DATA SEQUENCE NVLMTAGLVP ILVIDVWEHA YYLQYKNDRG SYVENWWNVV NWDDVEKRLE DATA SEQUENCE QALNNAKPLY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 V N 3.468 123.390 119.914 0.013 0.000 2.532 2 V HA 0.654 4.781 4.120 0.010 0.000 0.295 2 V C 0.085 176.188 176.094 0.015 0.000 1.041 2 V CA 0.025 62.328 62.300 0.004 0.000 0.926 2 V CB 2.116 33.937 31.823 -0.004 0.000 0.992 2 V HN 0.946 nan 8.190 nan 0.000 0.457 3 S N 5.077 120.769 115.700 -0.013 0.000 2.568 3 S HA 0.262 4.738 4.470 0.010 0.000 0.282 3 S C -0.140 174.429 174.600 -0.051 0.000 1.338 3 S CA -0.436 57.746 58.200 -0.031 0.000 1.045 3 S CB -0.038 63.085 63.200 -0.129 0.000 0.873 3 S HN 0.737 nan 8.310 nan 0.000 0.516 4 F N 2.956 122.888 119.950 -0.030 0.000 2.563 4 F HA 0.396 4.930 4.527 0.012 0.000 0.363 4 F C 0.525 176.281 175.800 -0.072 0.000 1.123 4 F CA -0.739 57.230 58.000 -0.052 0.000 1.307 4 F CB 0.228 39.196 39.000 -0.054 0.000 1.115 4 F HN 0.385 nan 8.300 nan 0.000 0.592 5 K N 3.414 123.801 120.400 -0.021 0.000 2.416 5 K HA 0.125 4.451 4.320 0.010 0.000 0.283 5 K C -0.011 176.529 176.600 -0.099 0.000 1.037 5 K CA -0.296 55.923 56.287 -0.113 0.000 0.995 5 K CB 0.436 32.900 32.500 -0.061 0.000 0.938 5 K HN 0.655 nan 8.250 nan 0.000 0.475 6 R N 2.274 122.666 120.500 -0.179 0.000 2.594 6 R HA 0.105 4.452 4.340 0.010 0.000 0.272 6 R C -0.598 175.644 176.300 -0.097 0.000 1.074 6 R CA 0.101 56.171 56.100 -0.049 0.000 1.105 6 R CB 0.182 30.448 30.300 -0.057 0.000 1.008 6 R HN 0.392 nan 8.270 nan 0.000 0.472 7 Y N 0.708 121.116 120.300 0.180 0.000 2.326 7 Y HA 0.183 4.739 4.550 0.009 0.000 0.333 7 Y C 0.569 176.449 175.900 -0.032 0.000 1.240 7 Y CA 0.293 58.428 58.100 0.058 0.000 1.365 7 Y CB 0.816 39.209 38.460 -0.111 0.000 1.289 7 Y HN 0.410 nan 8.280 nan 0.000 0.548 8 E N 1.329 121.613 120.200 0.141 0.000 2.317 8 E HA 0.309 4.666 4.350 0.010 0.000 0.270 8 E C -1.685 174.959 176.600 0.072 0.000 0.885 8 E CA -1.270 55.172 56.400 0.071 0.000 0.760 8 E CB 2.321 32.070 29.700 0.082 0.000 1.227 8 E HN 0.358 nan 8.360 nan 0.000 0.434 9 L N 4.767 125.971 121.223 -0.032 0.000 2.433 9 L HA 0.214 4.560 4.340 0.010 0.000 0.275 9 L C -2.227 174.630 176.870 -0.021 0.000 1.128 9 L CA -1.071 53.686 54.840 -0.138 0.000 0.875 9 L CB 0.094 42.017 42.059 -0.226 0.000 1.171 9 L HN 0.315 nan 8.230 nan 0.000 0.463 10 P HA 0.316 nan 4.420 nan 0.000 0.281 10 P C -2.748 174.633 177.300 0.134 0.000 1.252 10 P CA -1.539 61.633 63.100 0.120 0.000 0.778 10 P CB 0.408 32.231 31.700 0.205 0.000 0.895 11 P HA 0.078 nan 4.420 nan 0.000 0.272 11 P C -0.092 177.023 177.300 -0.308 0.000 1.230 11 P CA -0.397 62.650 63.100 -0.089 0.000 0.788 11 P CB 0.549 32.180 31.700 -0.115 0.000 0.949 12 L N 4.113 124.904 121.223 -0.720 0.000 2.456 12 L HA 0.113 4.459 4.340 0.010 0.000 0.272 12 L C -1.310 175.128 176.870 -0.720 0.000 1.189 12 L CA -1.112 53.167 54.840 -0.935 0.000 0.846 12 L CB -0.500 40.835 42.059 -1.207 0.000 1.111 12 L HN 0.350 nan 8.230 nan 0.000 0.475 13 P HA 0.094 nan 4.420 nan 0.000 0.253 13 P C -1.592 175.482 177.300 -0.376 0.000 1.260 13 P CA 0.414 63.224 63.100 -0.485 0.000 0.800 13 P CB -0.032 31.503 31.700 -0.275 0.000 1.162 14 Y N -3.906 116.291 120.300 -0.173 0.000 2.725 14 Y HA 0.499 5.056 4.550 0.010 0.000 0.333 14 Y C -0.417 175.346 175.900 -0.228 0.000 1.242 14 Y CA -2.140 55.870 58.100 -0.149 0.000 1.059 14 Y CB -0.284 38.120 38.460 -0.094 0.000 1.306 14 Y HN -0.411 nan 8.280 nan 0.000 0.454 15 N N -0.035 118.710 118.700 0.074 0.000 2.444 15 N HA 0.109 4.856 4.740 0.010 0.000 0.255 15 N C 0.193 175.730 175.510 0.045 0.000 1.255 15 N CA -0.228 52.794 53.050 -0.046 0.000 0.933 15 N CB 0.203 38.694 38.487 0.007 0.000 1.143 15 N HN 0.654 nan 8.380 nan 0.000 0.453 16 Y N 0.171 120.501 120.300 0.050 0.000 2.241 16 Y HA -0.180 4.376 4.550 0.010 0.000 0.286 16 Y C 1.773 177.728 175.900 0.091 0.000 1.166 16 Y CA 1.203 59.339 58.100 0.060 0.000 1.203 16 Y CB -0.328 38.148 38.460 0.026 0.000 0.977 16 Y HN 0.632 nan 8.280 nan 0.000 0.529 17 N N -0.489 118.338 118.700 0.213 0.000 2.230 17 N HA 0.147 4.893 4.740 0.010 0.000 0.202 17 N C 1.271 176.831 175.510 0.084 0.000 1.119 17 N CA 0.701 53.833 53.050 0.138 0.000 0.851 17 N CB -0.420 38.130 38.487 0.105 0.000 0.990 17 N HN 0.149 nan 8.380 nan 0.000 0.497 18 A N 0.543 123.406 122.820 0.071 0.000 2.121 18 A HA 0.125 4.451 4.320 0.010 0.000 0.218 18 A C 1.870 179.416 177.584 -0.063 0.000 1.154 18 A CA 0.534 52.569 52.037 -0.002 0.000 0.679 18 A CB -0.413 18.584 19.000 -0.004 0.000 0.795 18 A HN 0.323 nan 8.150 nan 0.000 0.458 19 L N -0.505 120.695 121.223 -0.038 0.000 2.607 19 L HA 0.148 4.494 4.340 0.010 0.000 0.228 19 L C 0.283 177.225 176.870 0.121 0.000 1.123 19 L CA -0.251 54.590 54.840 0.003 0.000 0.890 19 L CB -0.168 41.889 42.059 -0.004 0.000 1.103 19 L HN 0.334 nan 8.230 nan 0.000 0.468 20 E N 1.890 122.130 120.200 0.068 0.000 2.398 20 E HA 0.006 4.362 4.350 0.010 0.000 0.263 20 E C -1.339 175.201 176.600 -0.101 0.000 1.046 20 E CA -1.186 55.220 56.400 0.009 0.000 0.908 20 E CB 0.801 30.505 29.700 0.007 0.000 0.963 20 E HN -0.011 nan 8.360 nan 0.000 0.431 21 P HA -0.067 nan 4.420 nan 0.000 0.249 21 P C 0.238 177.421 177.300 -0.195 0.000 1.229 21 P CA 0.865 63.797 63.100 -0.281 0.000 0.788 21 P CB 0.177 31.660 31.700 -0.361 0.000 1.072 22 Y N 0.635 121.023 120.300 0.146 0.000 2.220 22 Y HA 0.071 4.627 4.550 0.010 0.000 0.291 22 Y C 1.557 177.679 175.900 0.371 0.000 1.129 22 Y CA 0.514 58.762 58.100 0.247 0.000 1.161 22 Y CB -0.190 38.377 38.460 0.177 0.000 0.997 22 Y HN -0.179 nan 8.280 nan 0.000 0.522 23 I N 1.404 122.229 120.570 0.426 0.000 2.478 23 I HA 0.227 4.403 4.170 0.010 0.000 0.287 23 I C -0.492 175.791 176.117 0.277 0.000 1.042 23 I CA -1.161 60.398 61.300 0.432 0.000 1.067 23 I CB 1.772 40.081 38.000 0.516 0.000 1.233 23 I HN -0.025 nan 8.210 nan 0.000 0.431 24 I N 2.021 122.722 120.570 0.218 0.000 2.836 24 I HA 0.145 4.322 4.170 0.010 0.000 0.285 24 I C 1.339 177.557 176.117 0.168 0.000 1.174 24 I CA -0.129 61.255 61.300 0.141 0.000 1.405 24 I CB 0.827 38.874 38.000 0.079 0.000 1.385 24 I HN 0.847 nan 8.210 nan 0.000 0.594 25 E N 3.391 123.671 120.200 0.132 0.000 2.097 25 E HA -0.320 4.036 4.350 0.010 0.000 0.196 25 E C 1.754 178.416 176.600 0.103 0.000 1.000 25 E CA 2.159 58.644 56.400 0.140 0.000 0.804 25 E CB -0.017 29.746 29.700 0.105 0.000 0.740 25 E HN 0.905 nan 8.360 nan 0.000 0.454 26 E N 0.285 120.530 120.200 0.075 0.000 2.077 26 E HA -0.195 4.162 4.350 0.010 0.000 0.193 26 E C 2.263 178.922 176.600 0.100 0.000 0.989 26 E CA 1.340 57.769 56.400 0.048 0.000 0.800 26 E CB -0.133 29.592 29.700 0.041 0.000 0.746 26 E HN 0.408 nan 8.360 nan 0.000 0.452 27 I N 0.686 121.353 120.570 0.162 0.000 2.127 27 I HA -0.335 3.842 4.170 0.010 0.000 0.241 27 I C 2.570 178.895 176.117 0.348 0.000 1.075 27 I CA 0.995 62.440 61.300 0.240 0.000 1.334 27 I CB -0.322 37.842 38.000 0.274 0.000 1.040 27 I HN 0.268 nan 8.210 nan 0.000 0.405 28 M N 0.300 120.117 119.600 0.362 0.000 2.106 28 M HA -0.218 4.268 4.480 0.010 0.000 0.259 28 M C 2.213 178.700 176.300 0.311 0.000 1.068 28 M CA 1.736 57.290 55.300 0.423 0.000 1.100 28 M CB -1.229 31.622 32.600 0.417 0.000 1.351 28 M HN 0.199 nan 8.290 nan 0.000 0.404 29 K N -0.065 120.358 120.400 0.038 0.000 1.985 29 K HA -0.116 4.211 4.320 0.010 0.000 0.210 29 K C 2.103 178.685 176.600 -0.029 0.000 1.047 29 K CA 1.072 57.158 56.287 -0.335 0.000 0.932 29 K CB -0.549 31.669 32.500 -0.470 0.000 0.716 29 K HN 0.184 nan 8.250 nan 0.000 0.439 30 L N 0.799 122.066 121.223 0.074 0.000 2.012 30 L HA -0.191 4.155 4.340 0.010 0.000 0.210 30 L C 2.371 179.439 176.870 0.330 0.000 1.073 30 L CA 1.746 56.669 54.840 0.138 0.000 0.748 30 L CB -1.187 40.964 42.059 0.154 0.000 0.891 30 L HN 0.369 nan 8.230 nan 0.000 0.431 31 H N -2.148 117.127 119.070 0.342 0.000 2.321 31 H HA -0.208 4.354 4.556 0.010 0.000 0.300 31 H C 2.393 178.029 175.328 0.513 0.000 1.087 31 H CA 1.650 57.988 56.048 0.484 0.000 1.319 31 H CB 0.220 30.387 29.762 0.674 0.000 1.379 31 H HN 0.399 nan 8.280 nan 0.000 0.501 32 H N 0.014 119.293 119.070 0.349 0.000 2.343 32 H HA -0.047 4.515 4.556 0.011 0.000 0.303 32 H C 1.871 177.276 175.328 0.129 0.000 1.068 32 H CA 1.274 57.398 56.048 0.126 0.000 1.359 32 H CB 0.474 30.095 29.762 -0.235 0.000 1.402 32 H HN 0.511 nan 8.280 nan 0.000 0.515 33 Q N -0.281 119.567 119.800 0.080 0.000 2.250 33 Q HA -0.017 4.329 4.340 0.010 0.000 0.200 33 Q C 1.940 177.885 176.000 -0.091 0.000 0.941 33 Q CA 0.377 56.160 55.803 -0.034 0.000 0.872 33 Q CB 0.573 29.317 28.738 0.010 0.000 0.965 33 Q HN 0.314 nan 8.270 nan 0.000 0.480 34 K N -0.152 120.191 120.400 -0.095 0.000 2.157 34 K HA 0.063 4.389 4.320 0.010 0.000 0.207 34 K C 1.948 178.352 176.600 -0.327 0.000 1.030 34 K CA 0.752 56.901 56.287 -0.229 0.000 0.965 34 K CB -0.492 31.821 32.500 -0.312 0.000 0.877 34 K HN 0.250 nan 8.250 nan 0.000 0.460 35 H N 0.336 119.281 119.070 -0.208 0.000 2.270 35 H HA -0.106 4.456 4.556 0.010 0.000 0.299 35 H C 2.276 177.196 175.328 -0.681 0.000 1.077 35 H CA 1.802 57.580 56.048 -0.450 0.000 1.294 35 H CB -0.420 29.101 29.762 -0.402 0.000 1.371 35 H HN 0.434 nan 8.280 nan 0.000 0.491 36 H N 0.502 119.395 119.070 -0.296 0.000 2.353 36 H HA -0.151 4.412 4.556 0.010 0.000 0.300 36 H C 2.387 177.576 175.328 -0.233 0.000 1.090 36 H CA 0.972 56.888 56.048 -0.220 0.000 1.327 36 H CB 0.262 30.091 29.762 0.111 0.000 1.383 36 H HN 0.149 nan 8.280 nan 0.000 0.508 37 N N -0.326 118.303 118.700 -0.119 0.000 2.091 37 N HA -0.151 4.595 4.740 0.010 0.000 0.193 37 N C 1.720 177.153 175.510 -0.128 0.000 1.021 37 N CA 2.133 55.094 53.050 -0.147 0.000 0.862 37 N CB -0.420 37.974 38.487 -0.155 0.000 1.018 37 N HN 0.306 nan 8.380 nan 0.000 0.429 38 T N -0.433 113.980 114.554 -0.236 0.000 2.788 38 T HA -0.102 4.255 4.350 0.010 0.000 0.268 38 T C 1.266 175.921 174.700 -0.075 0.000 1.044 38 T CA 1.169 63.153 62.100 -0.194 0.000 1.139 38 T CB -0.396 68.313 68.868 -0.265 0.000 0.867 38 T HN 0.264 nan 8.240 nan 0.000 0.454 39 Y N 1.148 121.460 120.300 0.019 0.000 2.145 39 Y HA -0.048 4.508 4.550 0.010 0.000 0.286 39 Y C 2.612 178.494 175.900 -0.030 0.000 1.145 39 Y CA -0.444 57.647 58.100 -0.015 0.000 1.148 39 Y CB -1.463 36.932 38.460 -0.108 0.000 0.981 39 Y HN -0.007 nan 8.280 nan 0.000 0.507 40 V N 0.564 120.538 119.914 0.100 0.000 2.252 40 V HA -0.354 3.772 4.120 0.010 0.000 0.249 40 V C 2.258 178.387 176.094 0.059 0.000 1.056 40 V CA 2.261 64.532 62.300 -0.049 0.000 1.022 40 V CB -0.625 31.132 31.823 -0.109 0.000 0.641 40 V HN 0.390 nan 8.190 nan 0.000 0.445 41 K N -0.028 120.406 120.400 0.056 0.000 2.057 41 K HA -0.120 4.206 4.320 0.010 0.000 0.207 41 K C 2.249 178.924 176.600 0.124 0.000 1.049 41 K CA 1.491 57.827 56.287 0.081 0.000 0.931 41 K CB -0.697 31.828 32.500 0.041 0.000 0.714 41 K HN 0.570 nan 8.250 nan 0.000 0.440 42 G N 1.140 110.022 108.800 0.137 0.000 2.422 42 G HA2 -0.248 3.718 3.960 0.010 0.000 0.218 42 G HA3 -0.248 3.718 3.960 0.010 0.000 0.218 42 G C 1.625 176.642 174.900 0.196 0.000 1.146 42 G CA 0.924 46.129 45.100 0.175 0.000 0.769 42 G HN 0.354 nan 8.290 nan 0.000 0.547 43 A N 1.181 124.114 122.820 0.189 0.000 1.898 43 A HA -0.052 4.275 4.320 0.010 0.000 0.216 43 A C 2.289 180.086 177.584 0.355 0.000 1.181 43 A CA 1.781 53.967 52.037 0.249 0.000 0.620 43 A CB -0.386 18.659 19.000 0.075 0.000 0.819 43 A HN 0.330 nan 8.150 nan 0.000 0.442 44 N N 0.617 119.522 118.700 0.341 0.000 2.142 44 N HA -0.094 4.653 4.740 0.010 0.000 0.186 44 N C 1.883 177.523 175.510 0.216 0.000 1.023 44 N CA 1.577 54.837 53.050 0.350 0.000 0.852 44 N CB -0.612 38.106 38.487 0.386 0.000 0.998 44 N HN 0.452 nan 8.380 nan 0.000 0.424 45 A N 0.951 123.882 122.820 0.185 0.000 1.933 45 A HA 0.013 4.339 4.320 0.010 0.000 0.218 45 A C 2.358 179.999 177.584 0.094 0.000 1.175 45 A CA 1.893 54.013 52.037 0.139 0.000 0.628 45 A CB -0.773 18.301 19.000 0.123 0.000 0.814 45 A HN 0.320 nan 8.150 nan 0.000 0.444 46 A N -0.100 122.785 122.820 0.108 0.000 1.877 46 A HA -0.059 4.267 4.320 0.010 0.000 0.216 46 A C 2.153 179.708 177.584 -0.049 0.000 1.186 46 A CA 1.515 53.603 52.037 0.086 0.000 0.620 46 A CB -0.652 18.476 19.000 0.213 0.000 0.822 46 A HN 0.472 nan 8.150 nan 0.000 0.443 47 L N -0.833 120.272 121.223 -0.197 0.000 2.131 47 L HA -0.198 4.149 4.340 0.010 0.000 0.210 47 L C 2.635 179.225 176.870 -0.466 0.000 1.092 47 L CA 1.689 56.172 54.840 -0.594 0.000 0.759 47 L CB -0.534 40.725 42.059 -1.334 0.000 0.903 47 L HN 0.591 nan 8.230 nan 0.000 0.435 48 E N 0.699 120.801 120.200 -0.163 0.000 2.110 48 E HA -0.247 4.109 4.350 0.010 0.000 0.193 48 E C 2.107 178.757 176.600 0.083 0.000 0.988 48 E CA 1.284 57.776 56.400 0.154 0.000 0.804 48 E CB 0.178 30.012 29.700 0.223 0.000 0.745 48 E HN 0.431 nan 8.360 nan 0.000 0.458 49 K N 0.184 120.605 120.400 0.036 0.000 2.057 49 K HA -0.088 4.238 4.320 0.010 0.000 0.206 49 K C 2.206 178.829 176.600 0.039 0.000 1.050 49 K CA 1.255 57.567 56.287 0.042 0.000 0.935 49 K CB -0.097 32.420 32.500 0.029 0.000 0.715 49 K HN 0.188 nan 8.250 nan 0.000 0.439 50 I N 1.207 121.763 120.570 -0.022 0.000 2.208 50 I HA -0.294 3.883 4.170 0.010 0.000 0.245 50 I C 2.582 178.734 176.117 0.059 0.000 1.097 50 I CA 1.333 62.618 61.300 -0.024 0.000 1.363 50 I CB -0.215 37.709 38.000 -0.126 0.000 1.051 50 I HN 0.302 nan 8.210 nan 0.000 0.413 51 E N 1.327 121.558 120.200 0.052 0.000 2.051 51 E HA -0.246 4.110 4.350 0.010 0.000 0.192 51 E C 2.156 178.815 176.600 0.098 0.000 0.991 51 E CA 1.286 57.747 56.400 0.101 0.000 0.799 51 E CB 0.108 29.916 29.700 0.179 0.000 0.748 51 E HN 0.385 nan 8.360 nan 0.000 0.449 52 K N -0.686 119.774 120.400 0.101 0.000 2.152 52 K HA -0.217 4.110 4.320 0.010 0.000 0.206 52 K C 2.146 178.798 176.600 0.086 0.000 1.048 52 K CA 1.520 57.858 56.287 0.084 0.000 0.933 52 K CB -0.279 32.269 32.500 0.080 0.000 0.721 52 K HN 0.259 nan 8.250 nan 0.000 0.447 53 H N 0.946 120.025 119.070 0.014 0.000 2.299 53 H HA -0.026 4.531 4.556 0.003 0.000 0.302 53 H C 1.856 177.187 175.328 0.005 0.000 1.078 53 H CA 1.584 57.636 56.048 0.007 0.000 1.323 53 H CB -0.139 29.622 29.762 -0.001 0.000 1.381 53 H HN 0.005 nan 8.280 nan 0.000 0.498 54 L N 0.280 121.542 121.223 0.066 0.000 2.127 54 L HA -0.169 4.177 4.340 0.010 0.000 0.211 54 L C 1.962 178.810 176.870 -0.037 0.000 1.089 54 L CA 1.496 56.338 54.840 0.004 0.000 0.757 54 L CB -0.246 41.847 42.059 0.056 0.000 0.899 54 L HN 0.301 nan 8.230 nan 0.000 0.434 55 K N -0.080 120.312 120.400 -0.013 0.000 2.505 55 K HA 0.111 4.437 4.320 0.010 0.000 0.192 55 K C 1.230 177.808 176.600 -0.037 0.000 1.025 55 K CA 0.566 56.845 56.287 -0.014 0.000 1.086 55 K CB 0.161 32.668 32.500 0.012 0.000 0.840 55 K HN 0.396 nan 8.250 nan 0.000 0.514 56 G N 1.969 110.719 108.800 -0.083 0.000 2.166 56 G HA2 -0.329 3.638 3.960 0.010 0.000 0.260 56 G HA3 -0.329 3.638 3.960 0.010 0.000 0.260 56 G C 0.602 175.470 174.900 -0.053 0.000 0.986 56 G CA 0.792 45.834 45.100 -0.096 0.000 0.683 56 G HN 0.485 nan 8.290 nan 0.000 0.527 57 E N -0.547 119.638 120.200 -0.025 0.000 2.112 57 E HA 0.191 4.547 4.350 0.010 0.000 0.190 57 E C 1.589 178.195 176.600 0.010 0.000 0.979 57 E CA 1.191 57.591 56.400 0.000 0.000 0.814 57 E CB 0.095 29.805 29.700 0.017 0.000 0.762 57 E HN 0.904 nan 8.360 nan 0.000 0.460 58 I N -2.773 117.809 120.570 0.021 0.000 3.174 58 I HA 0.377 4.553 4.170 0.010 0.000 0.313 58 I C -1.157 175.008 176.117 0.080 0.000 1.155 58 I CA -1.213 60.118 61.300 0.050 0.000 0.977 58 I CB 2.000 40.044 38.000 0.073 0.000 1.248 58 I HN -0.324 nan 8.210 nan 0.000 0.453 59 Q N 3.741 123.610 119.800 0.115 0.000 2.357 59 Q HA 0.566 4.912 4.340 0.010 0.000 0.266 59 Q C -0.691 175.429 176.000 0.200 0.000 1.021 59 Q CA -0.669 55.260 55.803 0.210 0.000 0.784 59 Q CB 2.409 31.212 28.738 0.109 0.000 1.243 59 Q HN 0.651 nan 8.270 nan 0.000 0.465 60 I N -1.648 119.068 120.570 0.243 0.000 2.677 60 I HA 0.424 4.601 4.170 0.010 0.000 0.305 60 I C 0.012 176.102 176.117 -0.046 0.000 0.988 60 I CA -0.772 60.537 61.300 0.015 0.000 1.260 60 I CB 1.166 39.108 38.000 -0.098 0.000 1.410 60 I HN 0.373 nan 8.210 nan 0.000 0.523 61 D N 4.094 124.474 120.400 -0.033 0.000 2.359 61 D HA 0.118 4.764 4.640 0.010 0.000 0.250 61 D C 0.985 177.244 176.300 -0.069 0.000 1.264 61 D CA -0.126 53.853 54.000 -0.034 0.000 0.911 61 D CB 1.384 42.178 40.800 -0.009 0.000 1.056 61 D HN 0.491 nan 8.370 nan 0.000 0.499 62 V N 5.336 125.188 119.914 -0.104 0.000 2.287 62 V HA -0.243 3.884 4.120 0.010 0.000 0.248 62 V C 2.654 178.714 176.094 -0.056 0.000 1.053 62 V CA 2.012 64.235 62.300 -0.128 0.000 1.027 62 V CB -0.537 31.207 31.823 -0.132 0.000 0.646 62 V HN 0.589 nan 8.190 nan 0.000 0.447 63 R N 0.239 120.722 120.500 -0.027 0.000 2.083 63 R HA -0.190 4.156 4.340 0.010 0.000 0.237 63 R C 2.285 178.593 176.300 0.014 0.000 1.137 63 R CA 1.866 57.966 56.100 -0.000 0.000 0.951 63 R CB -0.500 29.802 30.300 0.003 0.000 0.851 63 R HN 0.476 nan 8.270 nan 0.000 0.434 64 A N 0.225 123.049 122.820 0.007 0.000 1.877 64 A HA -0.103 4.223 4.320 0.010 0.000 0.216 64 A C 2.288 179.895 177.584 0.037 0.000 1.186 64 A CA 1.711 53.760 52.037 0.020 0.000 0.620 64 A CB -0.625 18.382 19.000 0.011 0.000 0.822 64 A HN 0.239 nan 8.150 nan 0.000 0.443 65 V N -0.163 119.763 119.914 0.020 0.000 2.407 65 V HA -0.297 3.829 4.120 0.010 0.000 0.248 65 V C 2.606 178.753 176.094 0.088 0.000 1.055 65 V CA 2.193 64.516 62.300 0.038 0.000 1.049 65 V CB -0.755 31.059 31.823 -0.014 0.000 0.662 65 V HN 0.555 nan 8.190 nan 0.000 0.455 66 M N -0.896 118.745 119.600 0.068 0.000 2.229 66 M HA -0.119 4.367 4.480 0.010 0.000 0.264 66 M C 2.439 178.853 176.300 0.190 0.000 1.063 66 M CA 1.599 56.979 55.300 0.133 0.000 1.114 66 M CB -0.370 32.270 32.600 0.066 0.000 1.387 66 M HN 0.182 nan 8.290 nan 0.000 0.420 67 R N 0.388 120.966 120.500 0.128 0.000 2.081 67 R HA -0.146 4.200 4.340 0.010 0.000 0.235 67 R C 1.692 178.095 176.300 0.172 0.000 1.131 67 R CA 1.469 57.646 56.100 0.130 0.000 0.960 67 R CB -0.361 29.987 30.300 0.080 0.000 0.856 67 R HN 0.335 nan 8.270 nan 0.000 0.436 68 D N 0.096 120.595 120.400 0.166 0.000 2.097 68 D HA -0.191 4.455 4.640 0.010 0.000 0.195 68 D C 1.540 177.991 176.300 0.251 0.000 0.989 68 D CA 1.078 55.198 54.000 0.200 0.000 0.827 68 D CB -0.329 40.567 40.800 0.160 0.000 0.966 68 D HN 0.123 nan 8.370 nan 0.000 0.456 69 F N 1.273 121.291 119.950 0.113 0.000 2.069 69 F HA -0.257 4.277 4.527 0.012 0.000 0.298 69 F C 2.578 178.462 175.800 0.140 0.000 1.113 69 F CA 1.905 59.968 58.000 0.105 0.000 1.214 69 F CB -0.340 38.683 39.000 0.040 0.000 0.978 69 F HN -0.110 nan 8.300 nan 0.000 0.474 70 S N 0.090 115.792 115.700 0.004 0.000 2.359 70 S HA -0.328 4.148 4.470 0.010 0.000 0.223 70 S C 2.073 176.659 174.600 -0.023 0.000 1.039 70 S CA 1.857 60.016 58.200 -0.068 0.000 1.042 70 S CB -1.121 62.145 63.200 0.110 0.000 0.915 70 S HN 0.537 nan 8.310 nan 0.000 0.439 71 F N 2.699 122.643 119.950 -0.011 0.000 2.102 71 F HA -0.028 4.505 4.527 0.009 0.000 0.298 71 F C 2.243 178.047 175.800 0.007 0.000 1.105 71 F CA 1.961 59.995 58.000 0.057 0.000 1.239 71 F CB -0.552 38.522 39.000 0.122 0.000 0.991 71 F HN 0.271 nan 8.300 nan 0.000 0.474 72 N N -0.666 118.061 118.700 0.045 0.000 2.171 72 N HA -0.214 4.532 4.740 0.010 0.000 0.184 72 N C 1.861 177.207 175.510 -0.273 0.000 1.021 72 N CA 1.391 54.408 53.050 -0.056 0.000 0.854 72 N CB -0.856 37.737 38.487 0.176 0.000 0.994 72 N HN 0.438 nan 8.380 nan 0.000 0.426 73 Y N 2.055 122.034 120.300 -0.534 0.000 2.128 73 Y HA -0.212 4.346 4.550 0.013 0.000 0.284 73 Y C 2.400 177.992 175.900 -0.513 0.000 1.154 73 Y CA 1.929 59.625 58.100 -0.674 0.000 1.149 73 Y CB -0.370 37.403 38.460 -1.146 0.000 0.976 73 Y HN 0.059 nan 8.280 nan 0.000 0.505 74 A N 0.079 122.664 122.820 -0.392 0.000 1.902 74 A HA -0.084 4.243 4.320 0.010 0.000 0.217 74 A C 2.483 179.607 177.584 -0.766 0.000 1.181 74 A CA 1.658 53.431 52.037 -0.441 0.000 0.623 74 A CB -1.732 17.132 19.000 -0.226 0.000 0.818 74 A HN 0.607 nan 8.150 nan 0.000 0.443 75 G N -0.998 107.153 108.800 -1.082 0.000 2.446 75 G HA2 -0.340 3.626 3.960 0.010 0.000 0.217 75 G HA3 -0.340 3.626 3.960 0.010 0.000 0.217 75 G C 1.518 175.810 174.900 -1.013 0.000 1.168 75 G CA 1.594 45.556 45.100 -1.897 0.000 0.771 75 G HN 0.732 nan 8.290 nan 0.000 0.551 76 H N 0.533 119.169 119.070 -0.723 0.000 2.267 76 H HA 0.017 4.579 4.556 0.010 0.000 0.297 76 H C 2.347 177.421 175.328 -0.422 0.000 1.080 76 H CA 1.771 57.599 56.048 -0.367 0.000 1.278 76 H CB -0.438 29.125 29.762 -0.331 0.000 1.365 76 H HN 0.280 nan 8.280 nan 0.000 0.489 77 I N -0.580 119.490 120.570 -0.833 0.000 2.394 77 I HA -0.233 3.944 4.170 0.010 0.000 0.251 77 I C 1.548 177.293 176.117 -0.620 0.000 1.136 77 I CA 0.914 61.756 61.300 -0.764 0.000 1.425 77 I CB -0.024 37.530 38.000 -0.744 0.000 1.079 77 I HN 0.308 nan 8.210 nan 0.000 0.425 78 M N -0.339 118.803 119.600 -0.763 0.000 2.132 78 M HA -0.195 4.291 4.480 0.010 0.000 0.263 78 M C 2.198 177.959 176.300 -0.898 0.000 1.065 78 M CA 1.842 56.520 55.300 -1.037 0.000 1.122 78 M CB -1.656 29.916 32.600 -1.714 0.000 1.365 78 M HN 0.317 nan 8.290 nan 0.000 0.411 79 H N -0.045 118.605 119.070 -0.700 0.000 2.395 79 H HA -0.050 4.512 4.556 0.010 0.000 0.299 79 H C 2.185 177.188 175.328 -0.541 0.000 1.070 79 H CA 2.223 57.869 56.048 -0.671 0.000 1.356 79 H CB -0.581 28.651 29.762 -0.883 0.000 1.401 79 H HN 0.482 nan 8.280 nan 0.000 0.524 80 T N -0.864 113.595 114.554 -0.157 0.000 2.778 80 T HA -0.182 4.174 4.350 0.010 0.000 0.269 80 T C 1.985 176.675 174.700 -0.017 0.000 1.050 80 T CA 1.603 63.736 62.100 0.055 0.000 1.137 80 T CB -0.456 68.347 68.868 -0.108 0.000 0.860 80 T HN 0.309 nan 8.240 nan 0.000 0.468 81 I N -0.530 119.954 120.570 -0.143 0.000 2.480 81 I HA 0.107 4.283 4.170 0.010 0.000 0.251 81 I C 2.230 178.348 176.117 0.001 0.000 1.124 81 I CA 0.650 61.904 61.300 -0.078 0.000 1.444 81 I CB -0.451 37.469 38.000 -0.134 0.000 1.098 81 I HN 0.096 nan 8.210 nan 0.000 0.428 82 F N 1.510 121.298 119.950 -0.270 0.000 2.069 82 F HA -0.234 4.300 4.527 0.011 0.000 0.298 82 F C 2.068 177.872 175.800 0.008 0.000 1.113 82 F CA 1.423 59.309 58.000 -0.190 0.000 1.214 82 F CB -0.712 38.040 39.000 -0.413 0.000 0.978 82 F HN 0.028 nan 8.300 nan 0.000 0.474 83 W N 1.505 122.855 121.300 0.083 0.000 2.332 83 W HA -0.173 4.493 4.660 0.010 0.000 0.321 83 W C -0.169 176.365 176.519 0.025 0.000 1.219 83 W CA 0.981 58.322 57.345 -0.006 0.000 1.277 83 W CB -2.345 27.127 29.460 0.020 0.000 1.161 83 W HN 0.027 nan 8.180 nan 0.000 0.476 84 P HA -0.133 nan 4.420 nan 0.000 0.226 84 P C 0.367 177.711 177.300 0.074 0.000 1.153 84 P CA 1.497 64.681 63.100 0.140 0.000 0.777 84 P CB -0.345 31.409 31.700 0.089 0.000 0.794 85 N N -0.974 117.749 118.700 0.039 0.000 2.443 85 N HA -0.024 4.722 4.740 0.010 0.000 0.184 85 N C 0.877 176.299 175.510 -0.148 0.000 1.037 85 N CA 0.487 53.515 53.050 -0.036 0.000 0.896 85 N CB -0.169 38.352 38.487 0.058 0.000 0.959 85 N HN 0.251 nan 8.380 nan 0.000 0.442 86 M N -0.254 119.299 119.600 -0.077 0.000 2.705 86 M HA 0.627 5.113 4.480 0.010 0.000 0.311 86 M C -0.929 175.313 176.300 -0.097 0.000 1.214 86 M CA -0.690 54.502 55.300 -0.179 0.000 0.920 86 M CB 2.488 34.971 32.600 -0.196 0.000 1.687 86 M HN -0.174 nan 8.290 nan 0.000 0.481 87 A N 0.974 123.617 122.820 -0.294 0.000 2.599 87 A HA 0.750 5.077 4.320 0.010 0.000 0.294 87 A C -3.003 174.396 177.584 -0.309 0.000 1.055 87 A CA -1.355 50.517 52.037 -0.275 0.000 0.683 87 A CB 0.887 19.832 19.000 -0.091 0.000 1.278 87 A HN 0.432 nan 8.150 nan 0.000 0.412 88 P HA 0.185 nan 4.420 nan 0.000 0.263 88 P C -2.474 174.784 177.300 -0.070 0.000 1.175 88 P CA -0.028 62.986 63.100 -0.144 0.000 0.761 88 P CB -0.334 31.322 31.700 -0.073 0.000 0.794 89 P HA -0.037 nan 4.420 nan 0.000 0.260 89 P C 1.059 178.372 177.300 0.022 0.000 1.172 89 P CA 1.786 64.910 63.100 0.040 0.000 0.760 89 P CB -0.004 31.800 31.700 0.174 0.000 0.773 90 G N 3.361 112.167 108.800 0.009 0.000 3.141 90 G HA2 -0.258 3.709 3.960 0.010 0.000 0.205 90 G HA3 -0.258 3.709 3.960 0.010 0.000 0.205 90 G C 1.285 176.184 174.900 -0.002 0.000 1.924 90 G CA 0.278 45.383 45.100 0.008 0.000 1.573 90 G HN 0.541 nan 8.290 nan 0.000 0.591 91 K N 1.708 122.102 120.400 -0.011 0.000 2.097 91 K HA 0.172 4.498 4.320 0.010 0.000 0.205 91 K C 1.406 177.984 176.600 -0.036 0.000 1.050 91 K CA 1.408 57.687 56.287 -0.013 0.000 0.938 91 K CB -0.478 32.015 32.500 -0.011 0.000 0.718 91 K HN 0.641 nan 8.250 nan 0.000 0.442 92 G N -0.456 108.300 108.800 -0.073 0.000 2.410 92 G HA2 0.528 4.495 3.960 0.010 0.000 0.330 92 G HA3 0.528 4.495 3.960 0.010 0.000 0.330 92 G C -0.386 174.449 174.900 -0.109 0.000 1.142 92 G CA -0.052 44.965 45.100 -0.138 0.000 0.902 92 G HN 0.500 nan 8.290 nan 0.000 0.491 93 G N -0.833 107.887 108.800 -0.133 0.000 2.483 93 G HA2 0.545 4.511 3.960 0.010 0.000 0.521 93 G HA3 0.545 4.511 3.960 0.010 0.000 0.521 93 G C 0.700 175.671 174.900 0.118 0.000 1.278 93 G CA 0.473 45.543 45.100 -0.050 0.000 0.965 93 G HN 2.791 nan 8.290 nan 0.000 0.504 94 G N -1.892 106.968 108.800 0.099 0.000 2.601 94 G HA2 0.403 4.369 3.960 0.010 0.000 0.252 94 G HA3 0.403 4.369 3.960 0.010 0.000 0.252 94 G C 0.589 175.477 174.900 -0.020 0.000 1.294 94 G CA 1.365 46.490 45.100 0.042 0.000 0.912 94 G HN 2.964 nan 8.290 nan 0.000 0.574 95 T N -0.400 113.939 114.554 -0.358 0.000 2.885 95 T HA 0.769 5.125 4.350 0.010 0.000 0.285 95 T C -2.373 171.693 174.700 -1.056 0.000 1.019 95 T CA -0.732 60.760 62.100 -1.013 0.000 1.010 95 T CB 2.601 70.885 68.868 -0.973 0.000 1.022 95 T HN 0.761 nan 8.240 nan 0.000 0.466 96 P HA 0.471 nan 4.420 nan 0.000 0.274 96 P C 0.121 177.082 177.300 -0.565 0.000 1.231 96 P CA -0.110 62.312 63.100 -1.129 0.000 0.790 96 P CB 0.983 31.849 31.700 -1.391 0.000 0.951 97 G N -0.826 107.790 108.800 -0.308 0.000 3.075 97 G HA2 0.617 4.584 3.960 0.010 0.000 0.253 97 G HA3 0.617 4.584 3.960 0.010 0.000 0.253 97 G C 0.180 175.003 174.900 -0.129 0.000 1.353 97 G CA -0.303 44.681 45.100 -0.194 0.000 1.051 97 G HN 0.774 nan 8.290 nan 0.000 0.553 98 G N -0.082 108.668 108.800 -0.085 0.000 2.574 98 G HA2 -0.303 3.663 3.960 0.010 0.000 0.286 98 G HA3 -0.303 3.663 3.960 0.010 0.000 0.286 98 G C 1.218 176.091 174.900 -0.045 0.000 1.212 98 G CA 1.244 46.313 45.100 -0.051 0.000 0.979 98 G HN 0.883 nan 8.290 nan 0.000 0.557 99 R N 0.368 120.853 120.500 -0.024 0.000 2.115 99 R HA 0.126 4.472 4.340 0.010 0.000 0.226 99 R C 2.901 179.198 176.300 -0.006 0.000 1.100 99 R CA 2.527 58.621 56.100 -0.010 0.000 0.980 99 R CB -0.758 29.542 30.300 -0.000 0.000 0.875 99 R HN 1.108 nan 8.270 nan 0.000 0.445 100 V N -1.934 117.971 119.914 -0.014 0.000 2.295 100 V HA -0.094 4.033 4.120 0.010 0.000 0.246 100 V C 2.151 178.186 176.094 -0.099 0.000 1.049 100 V CA 1.746 64.032 62.300 -0.023 0.000 1.024 100 V CB -1.396 30.441 31.823 0.024 0.000 0.648 100 V HN 0.248 nan 8.190 nan 0.000 0.447 101 A N 0.941 123.669 122.820 -0.154 0.000 1.933 101 A HA -0.289 4.037 4.320 0.010 0.000 0.218 101 A C 1.982 179.520 177.584 -0.076 0.000 1.175 101 A CA 2.300 54.237 52.037 -0.167 0.000 0.628 101 A CB -1.005 17.874 19.000 -0.201 0.000 0.814 101 A HN 0.745 nan 8.150 nan 0.000 0.444 102 D N -0.717 119.654 120.400 -0.049 0.000 2.084 102 D HA -0.144 4.502 4.640 0.010 0.000 0.194 102 D C 1.682 177.982 176.300 0.001 0.000 0.990 102 D CA 1.290 55.278 54.000 -0.019 0.000 0.826 102 D CB -0.172 40.621 40.800 -0.012 0.000 0.971 102 D HN 0.204 nan 8.370 nan 0.000 0.453 103 L N 0.375 121.608 121.223 0.016 0.000 2.093 103 L HA 0.023 4.369 4.340 0.010 0.000 0.208 103 L C 2.347 179.245 176.870 0.048 0.000 1.085 103 L CA 1.064 55.924 54.840 0.033 0.000 0.755 103 L CB -0.514 41.592 42.059 0.078 0.000 0.904 103 L HN 0.277 nan 8.230 nan 0.000 0.435 104 I N -0.814 119.800 120.570 0.074 0.000 2.163 104 I HA -0.310 3.866 4.170 0.010 0.000 0.243 104 I C 2.521 178.747 176.117 0.182 0.000 1.085 104 I CA 1.247 62.660 61.300 0.189 0.000 1.347 104 I CB -0.152 37.827 38.000 -0.036 0.000 1.044 104 I HN 0.291 nan 8.210 nan 0.000 0.408 105 E N 1.539 121.786 120.200 0.077 0.000 2.058 105 E HA -0.234 4.122 4.350 0.010 0.000 0.194 105 E C 2.068 178.690 176.600 0.037 0.000 0.997 105 E CA 1.728 58.163 56.400 0.059 0.000 0.801 105 E CB -0.028 29.684 29.700 0.020 0.000 0.746 105 E HN 0.294 nan 8.360 nan 0.000 0.450 106 K N -0.505 119.898 120.400 0.005 0.000 2.031 106 K HA -0.120 4.206 4.320 0.010 0.000 0.205 106 K C 2.448 178.994 176.600 -0.090 0.000 1.049 106 K CA 1.484 57.752 56.287 -0.031 0.000 0.939 106 K CB -0.119 32.361 32.500 -0.032 0.000 0.717 106 K HN 0.086 nan 8.250 nan 0.000 0.438 107 Q N -0.565 119.125 119.800 -0.184 0.000 2.096 107 Q HA -0.012 4.334 4.340 0.010 0.000 0.197 107 Q C 1.352 177.053 176.000 -0.498 0.000 0.964 107 Q CA 1.472 56.998 55.803 -0.461 0.000 0.838 107 Q CB 0.206 28.441 28.738 -0.838 0.000 0.906 107 Q HN 0.210 nan 8.270 nan 0.000 0.444 108 F N -2.265 117.732 119.950 0.079 0.000 2.720 108 F HA 0.376 4.909 4.527 0.010 0.000 0.301 108 F C 1.202 177.046 175.800 0.073 0.000 1.103 108 F CA 0.372 58.435 58.000 0.106 0.000 1.291 108 F CB 0.810 39.931 39.000 0.202 0.000 1.086 108 F HN 0.074 nan 8.300 nan 0.000 0.592 109 G N 0.429 109.335 108.800 0.177 0.000 2.149 109 G HA2 0.221 4.187 3.960 0.010 0.000 0.235 109 G HA3 0.221 4.187 3.960 0.010 0.000 0.235 109 G C 0.459 175.429 174.900 0.117 0.000 1.018 109 G CA 0.108 45.274 45.100 0.111 0.000 0.728 109 G HN 1.151 nan 8.290 nan 0.000 0.508 110 G N -2.564 106.328 108.800 0.154 0.000 2.459 110 G HA2 0.317 4.283 3.960 0.010 0.000 0.685 110 G HA3 0.317 4.283 3.960 0.010 0.000 0.685 110 G C 0.202 175.212 174.900 0.184 0.000 1.303 110 G CA 0.049 45.230 45.100 0.135 0.000 0.907 110 G HN 1.403 nan 8.290 nan 0.000 0.632 111 F N 1.304 121.262 119.950 0.012 0.000 2.075 111 F HA -0.022 4.511 4.527 0.010 0.000 0.297 111 F C 2.573 178.388 175.800 0.025 0.000 1.113 111 F CA 2.824 60.834 58.000 0.016 0.000 1.218 111 F CB -0.254 38.675 39.000 -0.117 0.000 0.984 111 F HN 0.702 nan 8.300 nan 0.000 0.472 112 E N 0.863 121.024 120.200 -0.066 0.000 2.119 112 E HA -0.321 4.036 4.350 0.010 0.000 0.221 112 E C 2.074 178.540 176.600 -0.224 0.000 1.062 112 E CA 2.496 58.794 56.400 -0.170 0.000 0.894 112 E CB -0.708 28.967 29.700 -0.041 0.000 0.785 112 E HN 0.416 nan 8.360 nan 0.000 0.472 113 K N -0.662 119.689 120.400 -0.080 0.000 2.097 113 K HA -0.074 4.252 4.320 0.010 0.000 0.205 113 K C 2.160 178.719 176.600 -0.067 0.000 1.050 113 K CA 1.065 57.328 56.287 -0.038 0.000 0.938 113 K CB -0.305 32.232 32.500 0.063 0.000 0.718 113 K HN 0.145 nan 8.250 nan 0.000 0.442 114 F N 2.602 122.433 119.950 -0.199 0.000 2.102 114 F HA -0.219 4.314 4.527 0.010 0.000 0.298 114 F C 2.241 177.822 175.800 -0.364 0.000 1.105 114 F CA 1.632 59.407 58.000 -0.374 0.000 1.239 114 F CB -0.208 38.583 39.000 -0.349 0.000 0.991 114 F HN -0.184 nan 8.300 nan 0.000 0.474 115 K N 0.486 120.330 120.400 -0.928 0.000 2.063 115 K HA -0.175 4.151 4.320 0.010 0.000 0.208 115 K C 2.246 178.482 176.600 -0.607 0.000 1.048 115 K CA 1.318 56.900 56.287 -1.176 0.000 0.928 115 K CB -0.535 31.041 32.500 -1.540 0.000 0.713 115 K HN 0.387 nan 8.250 nan 0.000 0.442 116 A N 1.271 123.835 122.820 -0.426 0.000 1.877 116 A HA -0.165 4.161 4.320 0.010 0.000 0.216 116 A C 2.052 179.538 177.584 -0.163 0.000 1.186 116 A CA 1.416 53.315 52.037 -0.229 0.000 0.620 116 A CB -0.656 18.245 19.000 -0.165 0.000 0.822 116 A HN 0.384 nan 8.150 nan 0.000 0.443 117 L N -1.766 119.342 121.223 -0.192 0.000 2.056 117 L HA -0.039 4.307 4.340 0.010 0.000 0.207 117 L C 2.199 178.990 176.870 -0.133 0.000 1.078 117 L CA 2.054 56.813 54.840 -0.134 0.000 0.749 117 L CB -0.801 41.200 42.059 -0.097 0.000 0.901 117 L HN 0.424 nan 8.230 nan 0.000 0.433 118 F N -0.486 119.234 119.950 -0.383 0.000 2.134 118 F HA -0.212 4.322 4.527 0.010 0.000 0.299 118 F C 2.501 178.262 175.800 -0.064 0.000 1.097 118 F CA 1.764 59.615 58.000 -0.248 0.000 1.264 118 F CB -0.265 38.502 39.000 -0.389 0.000 1.001 118 F HN 0.079 nan 8.300 nan 0.000 0.479 119 S N 0.310 116.144 115.700 0.223 0.000 2.368 119 S HA -0.205 4.272 4.470 0.010 0.000 0.225 119 S C 2.291 176.870 174.600 -0.035 0.000 1.030 119 S CA 1.109 59.419 58.200 0.184 0.000 0.999 119 S CB -0.856 62.478 63.200 0.223 0.000 0.844 119 S HN 0.513 nan 8.310 nan 0.000 0.459 120 A N 1.582 124.362 122.820 -0.067 0.000 1.902 120 A HA 0.122 4.449 4.320 0.010 0.000 0.217 120 A C 2.364 179.867 177.584 -0.135 0.000 1.181 120 A CA 1.692 53.675 52.037 -0.089 0.000 0.623 120 A CB -1.111 17.845 19.000 -0.073 0.000 0.818 120 A HN 0.511 nan 8.150 nan 0.000 0.443 121 A N -0.034 122.672 122.820 -0.189 0.000 1.883 121 A HA 0.111 4.438 4.320 0.010 0.000 0.217 121 A C 2.529 179.940 177.584 -0.288 0.000 1.186 121 A CA 2.317 54.209 52.037 -0.240 0.000 0.624 121 A CB -1.088 17.726 19.000 -0.311 0.000 0.822 121 A HN 1.059 nan 8.150 nan 0.000 0.444 122 A N -0.237 122.352 122.820 -0.385 0.000 1.877 122 A HA -0.159 4.168 4.320 0.010 0.000 0.216 122 A C 2.106 179.545 177.584 -0.241 0.000 1.186 122 A CA 1.818 53.634 52.037 -0.368 0.000 0.620 122 A CB -0.480 18.247 19.000 -0.454 0.000 0.822 122 A HN 0.538 nan 8.150 nan 0.000 0.443 123 K N -0.529 119.758 120.400 -0.189 0.000 2.147 123 K HA -0.104 4.223 4.320 0.010 0.000 0.205 123 K C 1.548 178.072 176.600 -0.127 0.000 1.049 123 K CA 1.667 57.866 56.287 -0.147 0.000 0.936 123 K CB -0.280 32.155 32.500 -0.109 0.000 0.722 123 K HN 0.702 nan 8.250 nan 0.000 0.446 124 T N -1.748 112.731 114.554 -0.125 0.000 3.186 124 T HA 0.180 4.537 4.350 0.010 0.000 0.257 124 T C 0.395 175.030 174.700 -0.108 0.000 1.029 124 T CA -0.549 61.490 62.100 -0.102 0.000 0.916 124 T CB -0.094 68.723 68.868 -0.086 0.000 1.041 124 T HN -0.243 nan 8.240 nan 0.000 0.562 125 V N 2.438 122.274 119.914 -0.131 0.000 2.540 125 V HA 0.101 4.228 4.120 0.010 0.000 0.297 125 V C 0.677 176.696 176.094 -0.126 0.000 1.024 125 V CA -0.172 62.049 62.300 -0.132 0.000 1.105 125 V CB 0.450 32.178 31.823 -0.159 0.000 0.938 125 V HN 0.592 nan 8.190 nan 0.000 0.482 126 E N 4.375 124.506 120.200 -0.115 0.000 2.152 126 E HA 0.485 4.841 4.350 0.010 0.000 0.285 126 E C 0.734 177.245 176.600 -0.148 0.000 1.043 126 E CA 0.635 56.968 56.400 -0.111 0.000 0.839 126 E CB 0.505 30.152 29.700 -0.088 0.000 1.069 126 E HN 0.976 nan 8.360 nan 0.000 0.399 127 G N 2.321 111.026 108.800 -0.159 0.000 2.525 127 G HA2 -0.276 3.690 3.960 0.010 0.000 0.248 127 G HA3 -0.276 3.690 3.960 0.010 0.000 0.248 127 G C -0.105 174.602 174.900 -0.322 0.000 1.238 127 G CA -0.266 44.698 45.100 -0.227 0.000 0.926 127 G HN 1.086 nan 8.290 nan 0.000 0.574 128 V N -1.086 118.509 119.914 -0.532 0.000 2.743 128 V HA 0.986 5.113 4.120 0.010 0.000 0.301 128 V C 1.015 176.620 176.094 -0.815 0.000 1.057 128 V CA 0.944 62.725 62.300 -0.865 0.000 1.006 128 V CB 0.855 31.733 31.823 -1.577 0.000 1.024 128 V HN 2.869 nan 8.190 nan 0.000 0.473 129 G N 1.994 110.374 108.800 -0.700 0.000 2.455 129 G HA2 0.348 4.314 3.960 0.010 0.000 0.223 129 G HA3 0.348 4.314 3.960 0.010 0.000 0.223 129 G C -2.261 172.459 174.900 -0.299 0.000 1.226 129 G CA -0.466 44.492 45.100 -0.237 0.000 0.948 129 G HN 0.921 nan 8.290 nan 0.000 0.478 130 W N -0.238 121.014 121.300 -0.081 0.000 3.127 130 W HA 0.643 5.309 4.660 0.010 0.000 0.330 130 W C 0.257 176.635 176.519 -0.235 0.000 1.187 130 W CA -0.205 57.046 57.345 -0.156 0.000 1.198 130 W CB 2.140 31.521 29.460 -0.133 0.000 1.408 130 W HN 0.924 nan 8.180 nan 0.000 0.529 131 G N 0.969 109.685 108.800 -0.139 0.000 2.348 131 G HA2 0.601 4.567 3.960 0.010 0.000 0.312 131 G HA3 0.601 4.567 3.960 0.010 0.000 0.312 131 G C -1.669 173.105 174.900 -0.210 0.000 1.126 131 G CA -0.510 44.335 45.100 -0.424 0.000 0.865 131 G HN 0.318 nan 8.290 nan 0.000 0.474 132 V N 3.152 123.004 119.914 -0.104 0.000 2.577 132 V HA 0.377 4.503 4.120 0.010 0.000 0.303 132 V C -0.694 175.632 176.094 0.388 0.000 1.042 132 V CA -0.790 61.622 62.300 0.187 0.000 0.872 132 V CB 1.710 33.583 31.823 0.083 0.000 0.998 132 V HN 0.728 nan 8.190 nan 0.000 0.423 133 L N 5.162 126.743 121.223 0.597 0.000 2.272 133 L HA 0.935 5.281 4.340 0.010 0.000 0.289 133 L C 0.072 177.148 176.870 0.343 0.000 1.032 133 L CA 0.189 55.348 54.840 0.532 0.000 0.810 133 L CB 1.016 43.417 42.059 0.572 0.000 1.205 133 L HN 0.800 nan 8.230 nan 0.000 0.422 134 A N 4.401 127.404 122.820 0.304 0.000 2.423 134 A HA 0.675 5.001 4.320 0.010 0.000 0.304 134 A C -1.495 176.253 177.584 0.275 0.000 1.104 134 A CA -0.538 51.645 52.037 0.244 0.000 0.757 134 A CB 0.954 20.053 19.000 0.165 0.000 1.313 134 A HN 0.641 nan 8.150 nan 0.000 0.423 135 F N 1.547 121.563 119.950 0.111 0.000 2.410 135 F HA 0.469 5.002 4.527 0.010 0.000 0.349 135 F C -0.148 175.692 175.800 0.066 0.000 1.117 135 F CA -0.484 57.571 58.000 0.092 0.000 1.104 135 F CB 1.094 40.146 39.000 0.085 0.000 1.122 135 F HN 0.561 nan 8.300 nan 0.000 0.483 136 D N 8.784 128.881 120.400 -0.504 0.000 2.347 136 D HA 0.255 4.901 4.640 0.010 0.000 0.235 136 D C -1.815 174.196 176.300 -0.481 0.000 1.149 136 D CA -2.646 51.136 54.000 -0.364 0.000 0.850 136 D CB 1.611 42.249 40.800 -0.270 0.000 1.061 136 D HN 0.257 nan 8.370 nan 0.000 0.487 137 P HA -0.078 nan 4.420 nan 0.000 0.223 137 P C 1.544 178.818 177.300 -0.043 0.000 1.151 137 P CA 0.581 63.686 63.100 0.008 0.000 0.787 137 P CB 0.414 32.215 31.700 0.168 0.000 0.788 138 L N -0.292 120.861 121.223 -0.116 0.000 2.291 138 L HA -0.014 4.333 4.340 0.010 0.000 0.214 138 L C 2.044 178.865 176.870 -0.082 0.000 1.120 138 L CA 1.960 56.750 54.840 -0.082 0.000 0.799 138 L CB -0.998 41.002 42.059 -0.098 0.000 0.925 138 L HN 0.166 nan 8.230 nan 0.000 0.446 139 T N -6.360 108.109 114.554 -0.141 0.000 3.041 139 T HA 0.145 4.501 4.350 0.010 0.000 0.276 139 T C 0.546 175.146 174.700 -0.168 0.000 0.948 139 T CA -0.318 61.704 62.100 -0.130 0.000 0.885 139 T CB 0.364 69.153 68.868 -0.133 0.000 1.175 139 T HN 0.209 nan 8.240 nan 0.000 0.529 140 E N 1.278 121.298 120.200 -0.301 0.000 2.440 140 E HA -0.171 4.185 4.350 0.010 0.000 0.246 140 E C -0.560 175.803 176.600 -0.396 0.000 1.165 140 E CA 0.678 56.833 56.400 -0.408 0.000 0.726 140 E CB -1.220 28.526 29.700 0.077 0.000 1.271 140 E HN 0.756 nan 8.360 nan 0.000 0.397 141 E N -0.274 119.628 120.200 -0.496 0.000 2.320 141 E HA 0.523 4.879 4.350 0.010 0.000 0.264 141 E C -0.087 176.375 176.600 -0.231 0.000 0.923 141 E CA -0.976 55.272 56.400 -0.253 0.000 0.796 141 E CB 1.570 31.163 29.700 -0.179 0.000 1.262 141 E HN 0.026 nan 8.360 nan 0.000 0.428 142 L N 1.941 123.144 121.223 -0.034 0.000 2.397 142 L HA 0.380 4.726 4.340 0.010 0.000 0.271 142 L C 0.166 177.126 176.870 0.150 0.000 1.148 142 L CA -0.337 54.588 54.840 0.141 0.000 0.825 142 L CB 0.230 42.486 42.059 0.328 0.000 1.117 142 L HN 0.255 nan 8.230 nan 0.000 0.456 143 R N 3.490 124.138 120.500 0.248 0.000 2.686 143 R HA 0.610 4.956 4.340 0.010 0.000 0.283 143 R C -1.006 175.508 176.300 0.357 0.000 0.978 143 R CA -0.714 55.542 56.100 0.261 0.000 0.897 143 R CB 2.241 32.611 30.300 0.117 0.000 1.192 143 R HN 0.514 nan 8.270 nan 0.000 0.457 144 I N 4.434 125.225 120.570 0.369 0.000 2.412 144 I HA 0.516 4.692 4.170 0.010 0.000 0.296 144 I C 0.236 176.438 176.117 0.142 0.000 0.987 144 I CA -0.797 60.674 61.300 0.284 0.000 1.180 144 I CB 1.398 39.556 38.000 0.264 0.000 1.340 144 I HN 0.442 nan 8.210 nan 0.000 0.455 145 L N 3.076 124.346 121.223 0.078 0.000 2.502 145 L HA 0.628 4.974 4.340 0.010 0.000 0.253 145 L C -1.477 175.372 176.870 -0.034 0.000 1.070 145 L CA -0.999 53.853 54.840 0.020 0.000 0.871 145 L CB 1.982 44.062 42.059 0.034 0.000 1.487 145 L HN 0.473 nan 8.230 nan 0.000 0.408 146 Q N 0.490 120.268 119.800 -0.036 0.000 2.257 146 Q HA 0.745 5.091 4.340 0.010 0.000 0.262 146 Q C -1.313 174.692 176.000 0.009 0.000 0.997 146 Q CA -1.035 54.745 55.803 -0.039 0.000 0.873 146 Q CB 3.000 31.701 28.738 -0.061 0.000 1.312 146 Q HN 0.500 nan 8.270 nan 0.000 0.450 147 V N 1.580 121.531 119.914 0.062 0.000 2.540 147 V HA 0.280 4.406 4.120 0.010 0.000 0.302 147 V C -0.537 175.639 176.094 0.136 0.000 1.035 147 V CA -0.731 61.632 62.300 0.105 0.000 0.873 147 V CB 1.861 33.754 31.823 0.117 0.000 0.992 147 V HN 0.718 nan 8.190 nan 0.000 0.428 148 E N 3.339 123.584 120.200 0.074 0.000 2.242 148 E HA 0.491 4.848 4.350 0.010 0.000 0.275 148 E C -0.040 176.599 176.600 0.065 0.000 1.002 148 E CA -0.602 55.801 56.400 0.005 0.000 0.841 148 E CB 1.570 31.241 29.700 -0.049 0.000 1.109 148 E HN 0.577 nan 8.360 nan 0.000 0.394 149 K N 0.304 120.663 120.400 -0.068 0.000 1.721 149 K HA -0.355 3.972 4.320 0.010 0.000 0.121 149 K C 0.921 177.763 176.600 0.403 0.000 1.152 149 K CA 2.083 58.428 56.287 0.096 0.000 0.360 149 K CB -0.721 31.928 32.500 0.249 0.000 0.626 149 K HN 0.739 nan 8.250 nan 0.000 0.878 150 H N 0.248 119.610 119.070 0.487 0.000 3.046 150 H HA 0.121 4.683 4.556 0.010 0.000 0.262 150 H C 0.476 175.814 175.328 0.016 0.000 1.044 150 H CA 0.361 56.522 56.048 0.189 0.000 1.209 150 H CB 0.324 29.953 29.762 -0.223 0.000 1.507 150 H HN 0.470 nan 8.280 nan 0.000 0.507 151 N N 0.269 119.085 118.700 0.193 0.000 2.471 151 N HA 0.077 4.823 4.740 0.010 0.000 0.270 151 N C -1.285 174.289 175.510 0.106 0.000 1.490 151 N CA 0.038 53.159 53.050 0.119 0.000 0.850 151 N CB 0.178 38.748 38.487 0.139 0.000 1.411 151 N HN -0.077 nan 8.380 nan 0.000 0.488 152 V N 1.298 121.270 119.914 0.097 0.000 2.638 152 V HA 0.471 4.597 4.120 0.010 0.000 0.306 152 V C 1.004 177.123 176.094 0.042 0.000 1.052 152 V CA -0.845 61.492 62.300 0.061 0.000 0.885 152 V CB 1.579 33.432 31.823 0.049 0.000 0.999 152 V HN 0.252 nan 8.190 nan 0.000 0.424 153 L N 0.877 122.115 121.223 0.026 0.000 4.610 153 L HA -0.153 4.194 4.340 0.010 0.000 0.397 153 L C 0.647 177.525 176.870 0.013 0.000 0.806 153 L CA 0.524 55.373 54.840 0.015 0.000 2.169 153 L CB -1.060 41.004 42.059 0.009 0.000 1.402 153 L HN 0.685 nan 8.230 nan 0.000 0.603 154 M N 1.826 121.436 119.600 0.016 0.000 2.248 154 M HA 0.400 4.886 4.480 0.010 0.000 0.337 154 M C 0.760 177.064 176.300 0.008 0.000 1.121 154 M CA 0.901 56.203 55.300 0.003 0.000 1.155 154 M CB 0.754 33.346 32.600 -0.013 0.000 1.514 154 M HN 0.245 nan 8.290 nan 0.000 0.452 155 T N 1.861 116.417 114.554 0.003 0.000 2.930 155 T HA 0.911 5.267 4.350 0.010 0.000 0.290 155 T C -0.238 174.464 174.700 0.004 0.000 1.052 155 T CA -0.696 61.404 62.100 0.000 0.000 1.017 155 T CB 1.051 69.911 68.868 -0.014 0.000 1.137 155 T HN 0.938 nan 8.240 nan 0.000 0.511 156 A N 0.198 123.018 122.820 0.000 0.000 2.406 156 A HA 0.618 4.944 4.320 0.010 0.000 0.243 156 A C 1.635 179.173 177.584 -0.076 0.000 1.082 156 A CA 0.511 52.552 52.037 0.006 0.000 0.786 156 A CB -1.159 17.852 19.000 0.018 0.000 1.029 156 A HN 2.403 nan 8.150 nan 0.000 0.495 157 G N -0.304 108.442 108.800 -0.089 0.000 4.526 157 G HA2 -0.247 3.719 3.960 0.010 0.000 0.217 157 G HA3 -0.247 3.719 3.960 0.010 0.000 0.217 157 G C 0.412 175.288 174.900 -0.040 0.000 1.428 157 G CA 0.196 45.105 45.100 -0.318 0.000 0.928 157 G HN 1.143 nan 8.290 nan 0.000 0.639 158 L N 1.573 122.775 121.223 -0.034 0.000 2.640 158 L HA 0.265 4.611 4.340 0.010 0.000 0.280 158 L C 0.455 177.384 176.870 0.098 0.000 1.229 158 L CA 0.032 54.892 54.840 0.034 0.000 0.919 158 L CB 0.527 42.599 42.059 0.022 0.000 1.168 158 L HN 0.197 nan 8.230 nan 0.000 0.496 159 V N 5.762 125.776 119.914 0.166 0.000 2.311 159 V HA 0.240 4.366 4.120 0.010 0.000 0.275 159 V C -1.997 174.188 176.094 0.152 0.000 1.022 159 V CA -1.751 60.652 62.300 0.172 0.000 0.830 159 V CB 1.207 33.170 31.823 0.232 0.000 1.012 159 V HN 0.597 nan 8.190 nan 0.000 0.452 160 P HA 0.210 nan 4.420 nan 0.000 0.267 160 P C 0.709 178.062 177.300 0.088 0.000 1.209 160 P CA 0.152 63.298 63.100 0.077 0.000 0.763 160 P CB 0.561 32.247 31.700 -0.023 0.000 0.816 161 I N 0.699 121.352 120.570 0.139 0.000 4.323 161 I HA 0.393 4.569 4.170 0.010 0.000 0.328 161 I C -0.175 176.018 176.117 0.126 0.000 1.310 161 I CA 0.141 61.513 61.300 0.120 0.000 1.186 161 I CB 0.441 38.523 38.000 0.136 0.000 1.130 161 I HN 0.070 nan 8.210 nan 0.000 0.411 162 L N 2.934 124.265 121.223 0.179 0.000 2.505 162 L HA 0.740 5.087 4.340 0.010 0.000 0.266 162 L C -0.960 176.102 176.870 0.319 0.000 0.954 162 L CA -0.775 54.181 54.840 0.194 0.000 0.852 162 L CB 2.041 44.179 42.059 0.131 0.000 1.282 162 L HN 0.115 nan 8.230 nan 0.000 0.403 163 V N 3.139 123.263 119.914 0.349 0.000 2.925 163 V HA 0.697 4.824 4.120 0.010 0.000 0.311 163 V C -1.211 175.127 176.094 0.406 0.000 1.104 163 V CA -0.665 61.857 62.300 0.370 0.000 0.954 163 V CB 1.907 33.820 31.823 0.151 0.000 1.022 163 V HN 0.860 nan 8.190 nan 0.000 0.427 164 I N 2.476 123.109 120.570 0.104 0.000 2.436 164 I HA 0.516 4.692 4.170 0.010 0.000 0.289 164 I C -0.968 174.890 176.117 -0.432 0.000 1.010 164 I CA -0.296 60.770 61.300 -0.391 0.000 1.098 164 I CB 1.701 38.877 38.000 -1.374 0.000 1.266 164 I HN 0.940 nan 8.210 nan 0.000 0.434 165 D N 6.714 126.538 120.400 -0.959 0.000 2.338 165 D HA 0.125 4.771 4.640 0.010 0.000 0.255 165 D C 0.572 176.519 176.300 -0.587 0.000 1.237 165 D CA -0.015 53.134 54.000 -1.419 0.000 0.883 165 D CB 1.228 40.946 40.800 -1.803 0.000 1.087 165 D HN 0.359 nan 8.370 nan 0.000 0.485 166 V N 1.736 121.359 119.914 -0.486 0.000 3.121 166 V HA 0.381 4.507 4.120 0.010 0.000 0.344 166 V C 0.183 176.196 176.094 -0.135 0.000 1.390 166 V CA -1.028 61.183 62.300 -0.149 0.000 1.177 166 V CB -1.132 30.607 31.823 -0.140 0.000 1.163 166 V HN 0.247 nan 8.190 nan 0.000 0.484 167 W N 1.548 122.474 121.300 -0.624 0.000 2.170 167 W HA 0.302 4.967 4.660 0.009 0.000 0.342 167 W C 1.624 177.669 176.519 -0.790 0.000 1.294 167 W CA 0.212 57.141 57.345 -0.693 0.000 1.246 167 W CB 0.330 29.178 29.460 -1.020 0.000 1.156 167 W HN 0.279 nan 8.180 nan 0.000 0.572 168 E N 0.608 120.528 120.200 -0.467 0.000 2.118 168 E HA -0.305 4.052 4.350 0.010 0.000 0.195 168 E C 2.025 178.172 176.600 -0.754 0.000 0.992 168 E CA 1.801 57.770 56.400 -0.719 0.000 0.804 168 E CB -0.369 29.095 29.700 -0.394 0.000 0.741 168 E HN 0.644 nan 8.360 nan 0.000 0.458 169 H N -0.309 118.541 119.070 -0.366 0.000 2.489 169 H HA 0.050 4.612 4.556 0.010 0.000 0.295 169 H C 1.784 176.828 175.328 -0.474 0.000 1.082 169 H CA 0.951 56.772 56.048 -0.378 0.000 1.295 169 H CB -0.115 29.358 29.762 -0.481 0.000 1.380 169 H HN 0.127 nan 8.280 nan 0.000 0.548 170 A N 0.808 123.240 122.820 -0.647 0.000 2.119 170 A HA -0.067 4.260 4.320 0.010 0.000 0.217 170 A C 1.438 178.844 177.584 -0.297 0.000 1.153 170 A CA 1.059 52.856 52.037 -0.400 0.000 0.692 170 A CB -0.571 18.223 19.000 -0.344 0.000 0.799 170 A HN 0.778 nan 8.150 nan 0.000 0.458 171 Y N -7.700 112.383 120.300 -0.362 0.000 2.532 171 Y HA 0.315 4.871 4.550 0.010 0.000 0.282 171 Y C 1.484 177.402 175.900 0.029 0.000 1.013 171 Y CA -0.528 57.422 58.100 -0.250 0.000 1.159 171 Y CB -0.298 37.717 38.460 -0.742 0.000 1.393 171 Y HN -0.007 nan 8.280 nan 0.000 0.580 172 Y N 1.781 121.851 120.300 -0.384 0.000 2.165 172 Y HA -0.176 4.381 4.550 0.011 0.000 0.286 172 Y C 2.124 178.028 175.900 0.007 0.000 1.155 172 Y CA 2.265 60.269 58.100 -0.161 0.000 1.164 172 Y CB -0.140 38.162 38.460 -0.263 0.000 0.978 172 Y HN 0.221 nan 8.280 nan 0.000 0.513 173 L N -0.386 120.920 121.223 0.139 0.000 2.079 173 L HA -0.287 4.059 4.340 0.010 0.000 0.210 173 L C 2.467 179.355 176.870 0.028 0.000 1.081 173 L CA 1.958 56.856 54.840 0.098 0.000 0.752 173 L CB -0.393 41.720 42.059 0.090 0.000 0.896 173 L HN 0.353 nan 8.230 nan 0.000 0.433 174 Q N -1.253 118.556 119.800 0.015 0.000 2.274 174 Q HA -0.092 4.254 4.340 0.010 0.000 0.198 174 Q C 1.664 177.518 176.000 -0.244 0.000 0.955 174 Q CA 0.748 56.463 55.803 -0.147 0.000 0.859 174 Q CB 0.132 28.736 28.738 -0.223 0.000 0.956 174 Q HN 0.426 nan 8.270 nan 0.000 0.516 175 Y N 0.868 121.204 120.300 0.060 0.000 2.457 175 Y HA 0.135 4.691 4.550 0.010 0.000 0.263 175 Y C 0.457 176.299 175.900 -0.096 0.000 1.164 175 Y CA -0.254 57.869 58.100 0.038 0.000 1.274 175 Y CB 0.543 39.073 38.460 0.117 0.000 1.097 175 Y HN -0.015 nan 8.280 nan 0.000 0.523 176 K N 0.085 120.381 120.400 -0.174 0.000 1.867 176 K HA -0.334 3.992 4.320 0.010 0.000 0.140 176 K C 0.975 177.070 176.600 -0.843 0.000 1.408 176 K CA 1.606 57.481 56.287 -0.688 0.000 0.461 176 K CB -1.674 30.632 32.500 -0.324 0.000 0.594 176 K HN 0.494 nan 8.250 nan 0.000 0.888 177 N N 2.264 120.666 118.700 -0.498 0.000 2.520 177 N HA -0.132 4.615 4.740 0.010 0.000 0.185 177 N C 0.195 175.724 175.510 0.032 0.000 1.068 177 N CA 1.030 54.035 53.050 -0.075 0.000 0.911 177 N CB -0.216 38.300 38.487 0.050 0.000 0.961 177 N HN 0.414 nan 8.380 nan 0.000 0.446 178 D N 1.678 122.075 120.400 -0.006 0.000 2.608 178 D HA 0.049 4.695 4.640 0.010 0.000 0.224 178 D C 1.219 177.416 176.300 -0.172 0.000 1.123 178 D CA -0.270 53.717 54.000 -0.022 0.000 1.030 178 D CB 0.026 40.858 40.800 0.053 0.000 1.093 178 D HN 0.185 nan 8.370 nan 0.000 0.497 179 R N 1.519 121.815 120.500 -0.340 0.000 2.120 179 R HA -0.103 4.243 4.340 0.010 0.000 0.234 179 R C 1.877 177.954 176.300 -0.371 0.000 1.123 179 R CA 1.442 57.118 56.100 -0.706 0.000 0.975 179 R CB -0.223 29.721 30.300 -0.593 0.000 0.866 179 R HN 0.418 nan 8.270 nan 0.000 0.446 180 G N -0.305 108.370 108.800 -0.209 0.000 2.440 180 G HA2 -0.256 3.710 3.960 0.010 0.000 0.218 180 G HA3 -0.256 3.710 3.960 0.010 0.000 0.218 180 G C 1.433 176.260 174.900 -0.121 0.000 1.154 180 G CA 0.944 45.966 45.100 -0.130 0.000 0.767 180 G HN 0.339 nan 8.290 nan 0.000 0.552 181 S N -0.417 115.213 115.700 -0.117 0.000 2.383 181 S HA -0.093 4.383 4.470 0.010 0.000 0.227 181 S C 1.921 176.321 174.600 -0.333 0.000 1.026 181 S CA 1.111 59.262 58.200 -0.081 0.000 0.981 181 S CB -0.381 62.879 63.200 0.100 0.000 0.818 181 S HN 0.555 nan 8.310 nan 0.000 0.472 182 Y N 2.683 122.474 120.300 -0.848 0.000 2.097 182 Y HA -0.182 4.374 4.550 0.010 0.000 0.282 182 Y C 2.114 177.790 175.900 -0.374 0.000 1.152 182 Y CA 1.300 58.766 58.100 -1.058 0.000 1.136 182 Y CB -0.822 37.077 38.460 -0.936 0.000 0.975 182 Y HN 0.029 nan 8.280 nan 0.000 0.498 183 V N 1.027 120.646 119.914 -0.492 0.000 2.407 183 V HA -0.261 3.865 4.120 0.010 0.000 0.248 183 V C 2.430 178.506 176.094 -0.028 0.000 1.055 183 V CA 2.199 64.261 62.300 -0.397 0.000 1.049 183 V CB -0.641 31.044 31.823 -0.231 0.000 0.662 183 V HN 0.396 nan 8.190 nan 0.000 0.455 184 E N 0.233 120.467 120.200 0.056 0.000 2.077 184 E HA -0.196 4.160 4.350 0.010 0.000 0.193 184 E C 2.025 178.777 176.600 0.252 0.000 0.989 184 E CA 1.337 57.882 56.400 0.242 0.000 0.800 184 E CB -0.461 29.315 29.700 0.127 0.000 0.746 184 E HN 0.702 nan 8.360 nan 0.000 0.452 185 N N -0.582 118.188 118.700 0.116 0.000 2.354 185 N HA -0.113 4.633 4.740 0.010 0.000 0.179 185 N C 1.597 177.123 175.510 0.028 0.000 1.021 185 N CA 0.196 53.341 53.050 0.158 0.000 0.887 185 N CB -0.078 38.648 38.487 0.398 0.000 0.974 185 N HN 0.172 nan 8.380 nan 0.000 0.437 186 W N 0.901 122.041 121.300 -0.267 0.000 2.350 186 W HA -0.140 4.526 4.660 0.011 0.000 0.289 186 W C 0.881 177.208 176.519 -0.320 0.000 1.215 186 W CA 0.965 58.092 57.345 -0.364 0.000 1.236 186 W CB -0.517 28.551 29.460 -0.655 0.000 1.130 186 W HN 0.116 nan 8.180 nan 0.000 0.541 187 W N 0.961 122.142 121.300 -0.197 0.000 2.387 187 W HA -0.221 4.445 4.660 0.011 0.000 0.272 187 W C 1.892 178.168 176.519 -0.405 0.000 1.224 187 W CA 1.145 58.294 57.345 -0.327 0.000 1.210 187 W CB -0.795 28.660 29.460 -0.008 0.000 1.125 187 W HN -0.137 nan 8.180 nan 0.000 0.572 188 N N -0.005 118.511 118.700 -0.307 0.000 2.461 188 N HA -0.052 4.694 4.740 0.010 0.000 0.188 188 N C 1.236 176.447 175.510 -0.498 0.000 1.134 188 N CA 1.346 54.086 53.050 -0.517 0.000 0.878 188 N CB 0.058 37.844 38.487 -1.168 0.000 0.972 188 N HN 0.252 nan 8.380 nan 0.000 0.456 189 V N -3.295 116.311 119.914 -0.513 0.000 3.346 189 V HA 0.301 4.427 4.120 0.010 0.000 0.309 189 V C 0.502 176.243 176.094 -0.588 0.000 1.457 189 V CA -0.373 61.666 62.300 -0.435 0.000 1.069 189 V CB -0.043 31.601 31.823 -0.299 0.000 0.944 189 V HN -0.263 nan 8.190 nan 0.000 0.449 190 V N 3.274 122.720 119.914 -0.781 0.000 2.529 190 V HA 0.202 4.328 4.120 0.010 0.000 0.292 190 V C 0.654 176.286 176.094 -0.770 0.000 1.028 190 V CA 0.403 62.106 62.300 -0.996 0.000 1.074 190 V CB 0.633 31.647 31.823 -1.349 0.000 0.958 190 V HN 0.625 nan 8.190 nan 0.000 0.481 191 N N 4.600 122.945 118.700 -0.593 0.000 2.719 191 N HA 0.133 4.880 4.740 0.010 0.000 0.243 191 N C 0.548 175.887 175.510 -0.286 0.000 1.104 191 N CA -0.286 52.569 53.050 -0.324 0.000 0.981 191 N CB 0.113 38.501 38.487 -0.165 0.000 1.290 191 N HN 0.681 nan 8.380 nan 0.000 0.513 192 W N 1.109 122.365 121.300 -0.073 0.000 2.421 192 W HA -0.101 4.565 4.660 0.010 0.000 0.270 192 W C 1.800 178.293 176.519 -0.043 0.000 1.233 192 W CA 0.096 57.407 57.345 -0.058 0.000 1.226 192 W CB 0.155 29.565 29.460 -0.084 0.000 1.121 192 W HN 0.489 nan 8.180 nan 0.000 0.579 193 D N 0.402 120.884 120.400 0.137 0.000 2.097 193 D HA -0.250 4.396 4.640 0.010 0.000 0.197 193 D C 1.625 177.958 176.300 0.056 0.000 0.984 193 D CA 1.962 56.010 54.000 0.080 0.000 0.826 193 D CB -0.263 40.565 40.800 0.047 0.000 0.973 193 D HN 0.114 nan 8.370 nan 0.000 0.460 194 D N -0.987 119.430 120.400 0.028 0.000 2.117 194 D HA -0.144 4.502 4.640 0.010 0.000 0.197 194 D C 2.053 178.372 176.300 0.032 0.000 0.987 194 D CA 1.600 55.611 54.000 0.019 0.000 0.829 194 D CB 0.079 40.879 40.800 0.001 0.000 0.961 194 D HN 0.132 nan 8.370 nan 0.000 0.460 195 V N 0.242 120.182 119.914 0.043 0.000 2.295 195 V HA -0.220 3.907 4.120 0.010 0.000 0.246 195 V C 2.419 178.577 176.094 0.107 0.000 1.049 195 V CA 2.084 64.439 62.300 0.092 0.000 1.024 195 V CB -0.833 31.089 31.823 0.165 0.000 0.648 195 V HN 0.270 nan 8.190 nan 0.000 0.447 196 E N 0.901 121.172 120.200 0.120 0.000 2.058 196 E HA -0.249 4.107 4.350 0.010 0.000 0.194 196 E C 2.125 178.745 176.600 0.032 0.000 0.997 196 E CA 1.712 58.157 56.400 0.076 0.000 0.801 196 E CB -0.301 29.441 29.700 0.070 0.000 0.746 196 E HN 0.553 nan 8.360 nan 0.000 0.450 197 K N -0.314 120.103 120.400 0.029 0.000 2.209 197 K HA -0.100 4.226 4.320 0.010 0.000 0.204 197 K C 2.331 178.928 176.600 -0.005 0.000 1.048 197 K CA 1.367 57.659 56.287 0.009 0.000 0.940 197 K CB -0.059 32.449 32.500 0.013 0.000 0.729 197 K HN 0.084 nan 8.250 nan 0.000 0.451 198 R N 0.119 120.622 120.500 0.004 0.000 2.093 198 R HA -0.025 4.322 4.340 0.010 0.000 0.224 198 R C 2.213 178.478 176.300 -0.059 0.000 1.101 198 R CA 0.562 56.656 56.100 -0.011 0.000 0.979 198 R CB -0.258 30.054 30.300 0.019 0.000 0.877 198 R HN 0.067 nan 8.270 nan 0.000 0.441 199 L N 1.816 123.012 121.223 -0.046 0.000 2.141 199 L HA -0.112 4.234 4.340 0.010 0.000 0.209 199 L C 1.777 178.531 176.870 -0.193 0.000 1.094 199 L CA 1.764 56.531 54.840 -0.121 0.000 0.763 199 L CB -0.293 41.758 42.059 -0.014 0.000 0.908 199 L HN 0.126 nan 8.230 nan 0.000 0.437 200 E N -0.942 119.195 120.200 -0.104 0.000 2.031 200 E HA -0.244 4.113 4.350 0.010 0.000 0.193 200 E C 2.096 178.626 176.600 -0.117 0.000 0.994 200 E CA 1.396 57.741 56.400 -0.091 0.000 0.800 200 E CB -0.093 29.580 29.700 -0.045 0.000 0.752 200 E HN 0.538 nan 8.360 nan 0.000 0.447 201 Q N -0.036 119.704 119.800 -0.101 0.000 2.096 201 Q HA -0.155 4.191 4.340 0.010 0.000 0.204 201 Q C 2.107 178.018 176.000 -0.149 0.000 0.982 201 Q CA 1.488 57.237 55.803 -0.090 0.000 0.850 201 Q CB -0.490 28.217 28.738 -0.052 0.000 0.901 201 Q HN 0.258 nan 8.270 nan 0.000 0.422 202 A N 0.627 123.284 122.820 -0.271 0.000 1.898 202 A HA -0.106 4.221 4.320 0.010 0.000 0.216 202 A C 2.276 179.443 177.584 -0.696 0.000 1.181 202 A CA 1.002 52.742 52.037 -0.494 0.000 0.620 202 A CB -0.726 17.820 19.000 -0.757 0.000 0.819 202 A HN 0.312 nan 8.150 nan 0.000 0.442 203 L N -0.131 120.686 121.223 -0.676 0.000 2.191 203 L HA -0.184 4.163 4.340 0.010 0.000 0.212 203 L C 2.053 178.869 176.870 -0.090 0.000 1.103 203 L CA 1.008 55.651 54.840 -0.329 0.000 0.769 203 L CB -0.377 41.581 42.059 -0.169 0.000 0.908 203 L HN 0.388 nan 8.230 nan 0.000 0.438 204 N N -0.475 118.165 118.700 -0.099 0.000 2.290 204 N HA -0.075 4.672 4.740 0.010 0.000 0.179 204 N C 1.237 176.743 175.510 -0.006 0.000 1.016 204 N CA 1.125 54.155 53.050 -0.033 0.000 0.871 204 N CB -0.124 38.342 38.487 -0.035 0.000 0.987 204 N HN 0.428 nan 8.380 nan 0.000 0.431 205 N N -0.429 118.261 118.700 -0.016 0.000 2.273 205 N HA 0.228 4.974 4.740 0.010 0.000 0.192 205 N C 1.331 176.881 175.510 0.067 0.000 1.132 205 N CA 0.173 53.233 53.050 0.016 0.000 0.887 205 N CB 0.682 39.170 38.487 0.001 0.000 1.048 205 N HN 0.074 nan 8.380 nan 0.000 0.490 206 A N 1.789 124.683 122.820 0.124 0.000 1.855 206 A HA -0.080 4.247 4.320 0.010 0.000 0.213 206 A C 2.021 179.796 177.584 0.320 0.000 1.195 206 A CA 1.101 53.300 52.037 0.270 0.000 0.610 206 A CB -0.312 18.953 19.000 0.441 0.000 0.837 206 A HN 0.098 nan 8.150 nan 0.000 0.444 207 K N -0.074 120.505 120.400 0.299 0.000 2.002 207 K HA -0.085 4.241 4.320 0.010 0.000 0.209 207 K C -0.964 175.735 176.600 0.165 0.000 1.048 207 K CA 1.509 57.934 56.287 0.229 0.000 0.930 207 K CB -0.829 31.781 32.500 0.183 0.000 0.714 207 K HN 0.355 nan 8.250 nan 0.000 0.438 208 P HA -0.136 nan 4.420 nan 0.000 0.231 208 P C 1.206 178.527 177.300 0.035 0.000 1.158 208 P CA 0.699 63.839 63.100 0.067 0.000 0.763 208 P CB 0.077 31.806 31.700 0.049 0.000 0.805 209 L N -1.741 119.506 121.223 0.039 0.000 2.162 209 L HA 0.139 4.485 4.340 0.010 0.000 0.205 209 L C 0.982 177.705 176.870 -0.245 0.000 1.086 209 L CA 1.222 55.999 54.840 -0.105 0.000 0.778 209 L CB -0.654 41.332 42.059 -0.122 0.000 0.928 209 L HN -0.187 nan 8.230 nan 0.000 0.446 210 Y N 0.000 120.332 120.300 0.053 0.000 2.660 210 Y HA 0.000 4.555 4.550 0.009 0.000 0.201 210 Y CA 0.000 58.125 58.100 0.042 0.000 1.940 210 Y CB 0.000 38.485 38.460 0.042 0.000 1.050 210 Y HN 0.000 nan 8.280 nan 0.000 0.758