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 3c3t_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WDHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMAC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.387 176.600 -0.355 0.000 0.988 1 K CA 0.000 56.138 56.287 -0.249 0.000 0.838 1 K CB 0.000 32.436 32.500 -0.106 0.000 1.064 2 H N 0.500 119.550 119.070 -0.033 0.000 2.502 2 H HA 0.586 5.142 4.556 0.000 0.000 0.338 2 H C -0.238 175.040 175.328 -0.083 0.000 1.155 2 H CA -0.409 55.606 56.048 -0.056 0.000 1.237 2 H CB 1.840 31.494 29.762 -0.180 0.000 1.534 2 H HN 0.414 nan 8.280 nan 0.000 0.523 3 S N 1.386 117.135 115.700 0.082 0.000 2.570 3 S HA 0.210 4.680 4.470 -0.000 0.000 0.286 3 S C -0.520 174.121 174.600 0.069 0.000 1.099 3 S CA -0.805 57.418 58.200 0.038 0.000 0.913 3 S CB 2.249 65.477 63.200 0.046 0.000 1.085 3 S HN 0.374 nan 8.310 nan 0.000 0.480 4 L N 5.207 126.416 121.223 -0.024 0.000 2.369 4 L HA 0.394 4.734 4.340 -0.000 0.000 0.279 4 L C -2.093 174.792 176.870 0.026 0.000 1.108 4 L CA -1.108 53.672 54.840 -0.100 0.000 0.852 4 L CB -0.038 41.886 42.059 -0.224 0.000 1.169 4 L HN 0.364 nan 8.230 nan 0.000 0.452 5 P HA 0.176 nan 4.420 nan 0.000 0.274 5 P C -1.095 176.296 177.300 0.151 0.000 1.231 5 P CA -0.468 62.730 63.100 0.164 0.000 0.790 5 P CB 0.764 32.612 31.700 0.247 0.000 0.951 6 D N 0.962 121.385 120.400 0.038 0.000 2.362 6 D HA 0.175 4.815 4.640 -0.000 0.000 0.242 6 D C 0.260 176.399 176.300 -0.268 0.000 1.132 6 D CA -0.051 53.902 54.000 -0.078 0.000 0.907 6 D CB 0.343 41.085 40.800 -0.096 0.000 1.195 6 D HN 0.149 nan 8.370 nan 0.000 0.429 7 L N 3.042 123.908 121.223 -0.595 0.000 2.426 7 L HA 0.207 4.547 4.340 -0.000 0.000 0.271 7 L C -1.519 174.960 176.870 -0.653 0.000 1.169 7 L CA -1.127 53.200 54.840 -0.856 0.000 0.836 7 L CB 0.667 42.013 42.059 -1.189 0.000 1.112 7 L HN 0.291 nan 8.230 nan 0.000 0.465 8 P HA 0.082 nan 4.420 nan 0.000 0.249 8 P C -1.642 175.516 177.300 -0.236 0.000 1.241 8 P CA 0.555 63.438 63.100 -0.361 0.000 0.781 8 P CB -0.105 31.509 31.700 -0.142 0.000 1.088 9 Y N -3.139 117.057 120.300 -0.173 0.000 2.914 9 Y HA 0.487 5.037 4.550 0.000 0.000 0.327 9 Y C -1.060 174.697 175.900 -0.239 0.000 1.440 9 Y CA -2.054 55.954 58.100 -0.154 0.000 1.086 9 Y CB 0.026 38.429 38.460 -0.095 0.000 1.544 9 Y HN -0.269 nan 8.280 nan 0.000 0.442 10 D N -0.848 119.600 120.400 0.080 0.000 2.177 10 D HA 0.200 4.840 4.640 -0.000 0.000 0.247 10 D C 0.070 176.398 176.300 0.047 0.000 1.063 10 D CA -0.532 53.430 54.000 -0.063 0.000 0.867 10 D CB 0.871 41.660 40.800 -0.018 0.000 1.168 10 D HN 0.516 nan 8.370 nan 0.000 0.445 11 Y N 2.173 122.494 120.300 0.034 0.000 2.173 11 Y HA -0.072 4.478 4.550 -0.000 0.000 0.282 11 Y C 2.527 178.474 175.900 0.078 0.000 1.192 11 Y CA 1.958 60.084 58.100 0.043 0.000 1.176 11 Y CB -0.558 37.909 38.460 0.013 0.000 0.969 11 Y HN 0.723 nan 8.280 nan 0.000 0.519 12 G N -1.544 107.379 108.800 0.205 0.000 2.985 12 G HA2 0.165 4.125 3.960 -0.000 0.000 0.209 12 G HA3 0.165 4.125 3.960 -0.000 0.000 0.209 12 G C 1.706 176.656 174.900 0.083 0.000 1.165 12 G CA 0.443 45.619 45.100 0.128 0.000 0.776 12 G HN 0.438 nan 8.290 nan 0.000 0.541 13 A N 0.402 123.272 122.820 0.082 0.000 2.070 13 A HA 0.168 4.488 4.320 -0.000 0.000 0.220 13 A C 1.981 179.538 177.584 -0.046 0.000 1.159 13 A CA 0.597 52.637 52.037 0.005 0.000 0.656 13 A CB -0.142 18.846 19.000 -0.019 0.000 0.800 13 A HN 0.381 nan 8.150 nan 0.000 0.453 14 L N -0.043 121.178 121.223 -0.004 0.000 2.628 14 L HA 0.116 4.456 4.340 -0.000 0.000 0.229 14 L C 0.091 177.015 176.870 0.090 0.000 1.137 14 L CA -0.279 54.580 54.840 0.031 0.000 0.909 14 L CB -0.210 41.880 42.059 0.052 0.000 1.137 14 L HN 0.344 nan 8.230 nan 0.000 0.470 15 E N 2.132 122.352 120.200 0.033 0.000 2.404 15 E HA 0.038 4.388 4.350 -0.000 0.000 0.261 15 E C -1.456 175.040 176.600 -0.174 0.000 1.074 15 E CA -1.077 55.304 56.400 -0.033 0.000 0.917 15 E CB 0.805 30.496 29.700 -0.014 0.000 0.965 15 E HN 0.035 nan 8.360 nan 0.000 0.433 16 P HA 0.019 nan 4.420 nan 0.000 0.257 16 P C 0.523 177.726 177.300 -0.161 0.000 1.281 16 P CA 0.457 63.425 63.100 -0.220 0.000 0.826 16 P CB 0.281 31.865 31.700 -0.194 0.000 1.237 17 H N 0.751 119.897 119.070 0.126 0.000 2.357 17 H HA 0.125 4.681 4.556 -0.000 0.000 0.301 17 H C 0.994 176.500 175.328 0.297 0.000 1.082 17 H CA 0.937 57.105 56.048 0.200 0.000 1.342 17 H CB 0.149 29.988 29.762 0.129 0.000 1.389 17 H HN 0.235 nan 8.280 nan 0.000 0.511 18 I N 2.800 123.564 120.570 0.323 0.000 2.503 18 I HA 0.040 4.210 4.170 -0.000 0.000 0.282 18 I C -0.508 175.734 176.117 0.208 0.000 1.059 18 I CA -0.980 60.517 61.300 0.329 0.000 1.081 18 I CB 1.588 39.807 38.000 0.366 0.000 1.210 18 I HN 0.108 nan 8.210 nan 0.000 0.450 19 N N 4.963 123.752 118.700 0.149 0.000 2.453 19 N HA 0.151 4.891 4.740 -0.000 0.000 0.253 19 N C 1.080 176.659 175.510 0.115 0.000 1.252 19 N CA 0.094 53.199 53.050 0.092 0.000 0.917 19 N CB 0.907 39.415 38.487 0.036 0.000 1.117 19 N HN 0.642 nan 8.380 nan 0.000 0.442 20 A N 0.551 123.427 122.820 0.094 0.000 1.948 20 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 20 A C 2.077 179.688 177.584 0.045 0.000 1.177 20 A CA 1.827 53.926 52.037 0.103 0.000 0.636 20 A CB -1.031 18.026 19.000 0.095 0.000 0.815 20 A HN 0.894 nan 8.150 nan 0.000 0.449 21 Q N -0.498 119.320 119.800 0.030 0.000 2.084 21 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 21 Q C 1.972 177.985 176.000 0.023 0.000 0.978 21 Q CA 1.665 57.469 55.803 0.001 0.000 0.844 21 Q CB -0.215 28.527 28.738 0.007 0.000 0.898 21 Q HN 0.745 nan 8.270 nan 0.000 0.426 22 I N 0.090 120.710 120.570 0.084 0.000 2.202 22 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 22 I C 2.293 178.544 176.117 0.223 0.000 1.091 22 I CA 0.680 62.069 61.300 0.148 0.000 1.368 22 I CB -0.216 37.895 38.000 0.185 0.000 1.058 22 I HN 0.337 nan 8.210 nan 0.000 0.410 23 M N 0.029 119.758 119.600 0.216 0.000 2.117 23 M HA -0.256 4.224 4.480 -0.000 0.000 0.262 23 M C 2.311 178.611 176.300 0.001 0.000 1.065 23 M CA 1.771 57.222 55.300 0.252 0.000 1.114 23 M CB -1.259 31.524 32.600 0.305 0.000 1.361 23 M HN 0.333 nan 8.290 nan 0.000 0.408 24 Q N 0.354 119.959 119.800 -0.324 0.000 2.046 24 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 24 Q C 2.113 177.944 176.000 -0.281 0.000 0.975 24 Q CA 1.239 56.573 55.803 -0.781 0.000 0.836 24 Q CB -0.005 28.311 28.738 -0.704 0.000 0.896 24 Q HN 0.477 nan 8.270 nan 0.000 0.428 25 L N -0.507 120.667 121.223 -0.082 0.000 2.017 25 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 25 L C 2.589 179.559 176.870 0.167 0.000 1.073 25 L CA 1.710 56.548 54.840 -0.003 0.000 0.745 25 L CB -0.717 41.372 42.059 0.050 0.000 0.894 25 L HN 0.461 nan 8.230 nan 0.000 0.432 26 H N -1.554 117.642 119.070 0.211 0.000 2.352 26 H HA -0.262 4.294 4.556 -0.000 0.000 0.299 26 H C 2.373 177.959 175.328 0.429 0.000 1.097 26 H CA 1.877 58.138 56.048 0.355 0.000 1.311 26 H CB 0.309 30.385 29.762 0.523 0.000 1.377 26 H HN 0.348 nan 8.280 nan 0.000 0.504 27 H N -0.365 118.863 119.070 0.263 0.000 2.306 27 H HA -0.032 4.524 4.556 0.000 0.000 0.307 27 H C 2.513 177.893 175.328 0.086 0.000 1.061 27 H CA 1.902 58.028 56.048 0.130 0.000 1.359 27 H CB -0.270 29.372 29.762 -0.199 0.000 1.407 27 H HN 0.264 nan 8.280 nan 0.000 0.517 28 S N -0.388 115.262 115.700 -0.082 0.000 2.481 28 S HA 0.002 4.472 4.470 -0.000 0.000 0.231 28 S C 1.483 175.981 174.600 -0.169 0.000 0.996 28 S CA 0.506 58.608 58.200 -0.162 0.000 0.942 28 S CB 0.127 63.294 63.200 -0.056 0.000 0.768 28 S HN 0.256 nan 8.310 nan 0.000 0.520 29 K N 0.517 120.814 120.400 -0.172 0.000 2.313 29 K HA 0.269 4.589 4.320 -0.000 0.000 0.215 29 K C 2.044 178.447 176.600 -0.328 0.000 1.109 29 K CA 0.675 56.802 56.287 -0.266 0.000 0.895 29 K CB -1.037 31.243 32.500 -0.366 0.000 1.234 29 K HN 0.361 nan 8.250 nan 0.000 0.463 30 H N 0.737 119.674 119.070 -0.221 0.000 2.270 30 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 30 H C 2.250 177.238 175.328 -0.568 0.000 1.077 30 H CA 1.756 57.534 56.048 -0.449 0.000 1.294 30 H CB -0.287 29.190 29.762 -0.476 0.000 1.371 30 H HN 0.278 nan 8.280 nan 0.000 0.491 31 H N 1.071 120.015 119.070 -0.211 0.000 2.353 31 H HA -0.011 4.545 4.556 -0.000 0.000 0.300 31 H C 2.185 177.463 175.328 -0.084 0.000 1.090 31 H CA 1.421 57.419 56.048 -0.083 0.000 1.327 31 H CB -0.329 29.552 29.762 0.197 0.000 1.383 31 H HN 0.345 nan 8.280 nan 0.000 0.508 32 A N 0.898 123.668 122.820 -0.084 0.000 1.908 32 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 32 A C 2.761 180.287 177.584 -0.098 0.000 1.181 32 A CA 2.170 54.121 52.037 -0.144 0.000 0.627 32 A CB -1.240 17.653 19.000 -0.179 0.000 0.818 32 A HN 0.559 nan 8.150 nan 0.000 0.445 33 A N -1.144 121.575 122.820 -0.169 0.000 1.883 33 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 33 A C 2.110 179.669 177.584 -0.041 0.000 1.186 33 A CA 1.562 53.510 52.037 -0.149 0.000 0.624 33 A CB -0.966 17.888 19.000 -0.244 0.000 0.822 33 A HN 0.672 nan 8.150 nan 0.000 0.444 34 Y N -0.326 119.989 120.300 0.025 0.000 2.128 34 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 34 Y C 2.614 178.517 175.900 0.005 0.000 1.154 34 Y CA 1.000 59.109 58.100 0.014 0.000 1.149 34 Y CB -0.408 38.044 38.460 -0.014 0.000 0.976 34 Y HN 0.135 nan 8.280 nan 0.000 0.505 35 V N 0.473 120.481 119.914 0.158 0.000 2.295 35 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 35 V C 1.856 177.934 176.094 -0.027 0.000 1.049 35 V CA 2.002 64.267 62.300 -0.059 0.000 1.024 35 V CB -0.623 31.114 31.823 -0.142 0.000 0.648 35 V HN 0.464 nan 8.190 nan 0.000 0.447 36 N N 0.790 119.488 118.700 -0.004 0.000 2.084 36 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 36 N C 1.688 177.222 175.510 0.040 0.000 1.030 36 N CA 1.850 54.904 53.050 0.006 0.000 0.849 36 N CB -0.704 37.778 38.487 -0.008 0.000 1.012 36 N HN 0.617 nan 8.380 nan 0.000 0.423 37 N N 0.320 119.062 118.700 0.070 0.000 2.223 37 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 37 N C 1.632 177.204 175.510 0.102 0.000 1.016 37 N CA 0.286 53.398 53.050 0.104 0.000 0.863 37 N CB -0.032 38.554 38.487 0.165 0.000 0.983 37 N HN 0.076 nan 8.380 nan 0.000 0.429 38 L N 1.642 122.912 121.223 0.079 0.000 2.027 38 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 38 L C 1.595 178.513 176.870 0.079 0.000 1.074 38 L CA 1.688 56.556 54.840 0.045 0.000 0.745 38 L CB -0.676 41.345 42.059 -0.062 0.000 0.898 38 L HN 0.104 nan 8.230 nan 0.000 0.433 39 N N -0.410 118.342 118.700 0.088 0.000 2.166 39 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 39 N C 1.884 177.444 175.510 0.084 0.000 1.019 39 N CA 1.705 54.820 53.050 0.109 0.000 0.856 39 N CB -0.368 38.162 38.487 0.071 0.000 0.993 39 N HN 0.305 nan 8.380 nan 0.000 0.426 40 V N 1.092 121.049 119.914 0.072 0.000 2.295 40 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 40 V C 2.201 178.346 176.094 0.085 0.000 1.049 40 V CA 1.763 64.104 62.300 0.068 0.000 1.024 40 V CB -0.931 30.928 31.823 0.061 0.000 0.648 40 V HN 0.336 nan 8.190 nan 0.000 0.447 41 T N -0.709 113.905 114.554 0.100 0.000 2.821 41 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 41 T C 1.830 176.619 174.700 0.149 0.000 1.046 41 T CA 1.446 63.619 62.100 0.123 0.000 1.139 41 T CB -0.215 68.730 68.868 0.128 0.000 0.871 41 T HN 0.541 nan 8.240 nan 0.000 0.454 42 E N 0.605 120.884 120.200 0.132 0.000 2.110 42 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 42 E C 2.287 178.976 176.600 0.148 0.000 0.988 42 E CA 0.976 57.461 56.400 0.143 0.000 0.804 42 E CB -0.050 29.735 29.700 0.142 0.000 0.745 42 E HN 0.602 nan 8.360 nan 0.000 0.458 43 E N 1.157 121.424 120.200 0.111 0.000 2.106 43 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 43 E C 1.780 178.435 176.600 0.091 0.000 0.984 43 E CA 1.107 57.559 56.400 0.087 0.000 0.806 43 E CB 0.184 29.920 29.700 0.061 0.000 0.750 43 E HN 0.057 nan 8.360 nan 0.000 0.458 44 K N -0.541 119.917 120.400 0.097 0.000 2.057 44 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 44 K C 2.098 178.744 176.600 0.076 0.000 1.050 44 K CA 1.296 57.626 56.287 0.072 0.000 0.935 44 K CB -0.303 32.237 32.500 0.067 0.000 0.715 44 K HN 0.197 nan 8.250 nan 0.000 0.439 45 Y N 2.094 122.414 120.300 0.034 0.000 2.224 45 Y HA -0.279 4.271 4.550 0.000 0.000 0.289 45 Y C 2.604 178.520 175.900 0.028 0.000 1.146 45 Y CA 1.680 59.799 58.100 0.033 0.000 1.182 45 Y CB -0.143 38.340 38.460 0.039 0.000 0.983 45 Y HN 0.062 nan 8.280 nan 0.000 0.524 46 Q N 0.760 120.703 119.800 0.237 0.000 2.084 46 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 46 Q C 1.882 177.926 176.000 0.072 0.000 0.978 46 Q CA 2.302 58.199 55.803 0.157 0.000 0.844 46 Q CB -0.243 28.560 28.738 0.109 0.000 0.898 46 Q HN 0.616 nan 8.270 nan 0.000 0.426 47 E N -0.463 119.762 120.200 0.040 0.000 2.072 47 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 47 E C 1.935 178.518 176.600 -0.028 0.000 0.985 47 E CA 0.902 57.307 56.400 0.007 0.000 0.801 47 E CB -0.268 29.435 29.700 0.005 0.000 0.750 47 E HN 0.487 nan 8.360 nan 0.000 0.452 48 A N 1.315 124.087 122.820 -0.081 0.000 1.902 48 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 48 A C 2.178 179.685 177.584 -0.128 0.000 1.181 48 A CA 1.083 53.033 52.037 -0.145 0.000 0.623 48 A CB -0.529 18.298 19.000 -0.289 0.000 0.818 48 A HN 0.202 nan 8.150 nan 0.000 0.443 49 L N -0.337 120.824 121.223 -0.103 0.000 2.056 49 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 49 L C 2.714 179.589 176.870 0.008 0.000 1.078 49 L CA 2.053 56.885 54.840 -0.013 0.000 0.749 49 L CB -0.748 41.382 42.059 0.117 0.000 0.901 49 L HN 0.349 nan 8.230 nan 0.000 0.433 50 A N -0.780 122.047 122.820 0.011 0.000 1.933 50 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 50 A C 2.216 179.800 177.584 -0.000 0.000 1.175 50 A CA 1.884 53.928 52.037 0.012 0.000 0.628 50 A CB -0.458 18.550 19.000 0.014 0.000 0.814 50 A HN 0.509 nan 8.150 nan 0.000 0.444 51 K N -1.373 119.019 120.400 -0.013 0.000 2.444 51 K HA 0.243 4.563 4.320 -0.000 0.000 0.193 51 K C 0.984 177.572 176.600 -0.019 0.000 1.024 51 K CA 0.436 56.714 56.287 -0.016 0.000 1.077 51 K CB -0.021 32.465 32.500 -0.023 0.000 0.833 51 K HN 0.620 nan 8.250 nan 0.000 0.517 52 G N 2.664 111.451 108.800 -0.022 0.000 2.198 52 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 52 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 52 G C -0.479 174.401 174.900 -0.033 0.000 1.025 52 G CA 0.347 45.435 45.100 -0.020 0.000 0.769 52 G HN 0.380 nan 8.290 nan 0.000 0.507 53 D N 0.370 120.738 120.400 -0.054 0.000 2.435 53 D HA 0.399 5.039 4.640 -0.000 0.000 0.230 53 D C 1.657 177.908 176.300 -0.082 0.000 1.215 53 D CA -0.050 53.913 54.000 -0.061 0.000 0.947 53 D CB 0.749 41.508 40.800 -0.068 0.000 1.048 53 D HN 0.044 nan 8.370 nan 0.000 0.512 54 V N 3.237 123.119 119.914 -0.053 0.000 2.407 54 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 54 V C 2.450 178.516 176.094 -0.047 0.000 1.055 54 V CA 1.717 63.990 62.300 -0.045 0.000 1.049 54 V CB -0.617 31.197 31.823 -0.016 0.000 0.662 54 V HN 0.529 nan 8.190 nan 0.000 0.455 55 T N 0.534 115.064 114.554 -0.039 0.000 2.708 55 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 55 T C 2.077 176.749 174.700 -0.047 0.000 1.037 55 T CA 1.751 63.832 62.100 -0.031 0.000 1.146 55 T CB -0.412 68.442 68.868 -0.023 0.000 0.865 55 T HN 0.579 nan 8.240 nan 0.000 0.435 56 A N 1.105 123.881 122.820 -0.073 0.000 1.933 56 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 56 A C 2.254 179.743 177.584 -0.158 0.000 1.175 56 A CA 1.489 53.468 52.037 -0.097 0.000 0.628 56 A CB -0.592 18.342 19.000 -0.109 0.000 0.814 56 A HN 0.553 nan 8.150 nan 0.000 0.444 57 Q N -0.663 118.999 119.800 -0.231 0.000 2.084 57 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 57 Q C 1.956 177.936 176.000 -0.033 0.000 0.978 57 Q CA 1.505 57.097 55.803 -0.352 0.000 0.844 57 Q CB -0.252 28.299 28.738 -0.310 0.000 0.898 57 Q HN 0.750 nan 8.270 nan 0.000 0.426 58 I N 0.193 120.761 120.570 -0.003 0.000 2.439 58 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 58 I C 2.269 178.413 176.117 0.045 0.000 1.139 58 I CA 0.625 61.952 61.300 0.045 0.000 1.438 58 I CB -0.236 37.781 38.000 0.028 0.000 1.085 58 I HN 0.127 nan 8.210 nan 0.000 0.427 59 A N 0.542 123.374 122.820 0.019 0.000 1.969 59 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 59 A C 1.950 179.563 177.584 0.049 0.000 1.169 59 A CA 1.300 53.352 52.037 0.024 0.000 0.635 59 A CB -0.408 18.595 19.000 0.005 0.000 0.810 59 A HN 0.314 nan 8.150 nan 0.000 0.445 60 L N -0.116 121.148 121.223 0.068 0.000 2.558 60 L HA 0.014 4.354 4.340 -0.000 0.000 0.225 60 L C 2.303 179.275 176.870 0.170 0.000 1.128 60 L CA 0.909 55.824 54.840 0.125 0.000 0.868 60 L CB -0.732 41.423 42.059 0.161 0.000 1.006 60 L HN 0.433 nan 8.230 nan 0.000 0.454 61 Q N 0.053 119.949 119.800 0.160 0.000 2.077 61 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 61 Q C -0.318 175.751 176.000 0.116 0.000 0.989 61 Q CA 1.896 57.786 55.803 0.144 0.000 0.853 61 Q CB -1.139 27.669 28.738 0.118 0.000 0.907 61 Q HN 0.418 nan 8.270 nan 0.000 0.418 62 P HA -0.137 nan 4.420 nan 0.000 0.216 62 P C 0.860 178.247 177.300 0.145 0.000 1.153 62 P CA 1.795 64.956 63.100 0.101 0.000 0.848 62 P CB -0.078 31.658 31.700 0.059 0.000 0.787 63 A N -0.866 122.038 122.820 0.139 0.000 1.930 63 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 63 A C 2.205 179.906 177.584 0.196 0.000 1.175 63 A CA 1.182 53.327 52.037 0.181 0.000 0.627 63 A CB -1.593 17.493 19.000 0.144 0.000 0.815 63 A HN 0.158 nan 8.150 nan 0.000 0.443 64 L N -0.598 120.714 121.223 0.148 0.000 2.044 64 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 64 L C 2.520 179.433 176.870 0.071 0.000 1.075 64 L CA 2.176 57.074 54.840 0.096 0.000 0.747 64 L CB -0.259 41.837 42.059 0.061 0.000 0.903 64 L HN 0.468 nan 8.230 nan 0.000 0.435 65 K N -0.716 119.739 120.400 0.092 0.000 2.057 65 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 65 K C 2.099 178.761 176.600 0.104 0.000 1.049 65 K CA 1.909 58.239 56.287 0.072 0.000 0.931 65 K CB -0.374 32.178 32.500 0.087 0.000 0.714 65 K HN 0.296 nan 8.250 nan 0.000 0.440 66 F N 1.563 121.530 119.950 0.028 0.000 2.075 66 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 66 F C 1.505 177.278 175.800 -0.045 0.000 1.113 66 F CA 2.171 60.193 58.000 0.036 0.000 1.218 66 F CB -0.157 38.910 39.000 0.112 0.000 0.984 66 F HN 0.161 nan 8.300 nan 0.000 0.472 67 N N -0.260 118.483 118.700 0.071 0.000 2.250 67 N HA -0.014 4.726 4.740 -0.000 0.000 0.181 67 N C 2.004 177.454 175.510 -0.099 0.000 1.017 67 N CA 0.994 54.029 53.050 -0.025 0.000 0.866 67 N CB -0.684 37.907 38.487 0.174 0.000 0.985 67 N HN 0.386 nan 8.380 nan 0.000 0.429 68 G N 0.175 108.935 108.800 -0.067 0.000 2.418 68 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 68 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 68 G C 1.549 176.366 174.900 -0.138 0.000 1.158 68 G CA 0.895 45.937 45.100 -0.096 0.000 0.771 68 G HN 0.391 nan 8.290 nan 0.000 0.545 69 G N 0.753 109.442 108.800 -0.186 0.000 2.402 69 G HA2 0.089 4.049 3.960 -0.000 0.000 0.216 69 G HA3 0.089 4.049 3.960 -0.000 0.000 0.216 69 G C 1.775 176.446 174.900 -0.381 0.000 1.162 69 G CA 1.307 46.254 45.100 -0.255 0.000 0.777 69 G HN 0.565 nan 8.290 nan 0.000 0.539 70 G N 0.025 108.480 108.800 -0.575 0.000 2.440 70 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 70 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 70 G C 1.614 176.319 174.900 -0.325 0.000 1.154 70 G CA 1.451 46.028 45.100 -0.872 0.000 0.767 70 G HN 0.546 nan 8.290 nan 0.000 0.552 71 H N 0.763 119.683 119.070 -0.251 0.000 2.326 71 H HA 0.086 4.642 4.556 0.000 0.000 0.301 71 H C 2.515 177.801 175.328 -0.071 0.000 1.081 71 H CA 1.473 57.514 56.048 -0.011 0.000 1.334 71 H CB -0.290 29.494 29.762 0.036 0.000 1.385 71 H HN 0.328 nan 8.280 nan 0.000 0.504 72 I N 0.233 120.645 120.570 -0.264 0.000 2.142 72 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 72 I C 2.046 177.949 176.117 -0.356 0.000 1.078 72 I CA 1.363 62.466 61.300 -0.327 0.000 1.343 72 I CB -0.359 37.477 38.000 -0.273 0.000 1.046 72 I HN 0.331 nan 8.210 nan 0.000 0.405 73 N N 0.423 118.843 118.700 -0.467 0.000 2.069 73 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 73 N C 1.825 176.920 175.510 -0.692 0.000 1.031 73 N CA 1.709 54.314 53.050 -0.742 0.000 0.852 73 N CB -0.765 36.885 38.487 -1.395 0.000 1.018 73 N HN 0.479 nan 8.380 nan 0.000 0.423 74 H N 0.038 118.776 119.070 -0.553 0.000 2.389 74 H HA 0.157 4.713 4.556 0.000 0.000 0.299 74 H C 2.152 177.056 175.328 -0.705 0.000 1.081 74 H CA 1.253 56.883 56.048 -0.697 0.000 1.345 74 H CB -0.104 29.084 29.762 -0.956 0.000 1.393 74 H HN 0.109 nan 8.280 nan 0.000 0.520 75 S N -0.025 115.549 115.700 -0.210 0.000 2.382 75 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 75 S C 2.148 176.754 174.600 0.010 0.000 1.027 75 S CA 1.178 59.408 58.200 0.050 0.000 0.991 75 S CB -0.163 63.014 63.200 -0.039 0.000 0.823 75 S HN 0.304 nan 8.310 nan 0.000 0.469 76 I N 0.118 120.657 120.570 -0.053 0.000 2.286 76 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 76 I C 2.094 178.268 176.117 0.095 0.000 1.104 76 I CA 0.897 62.226 61.300 0.049 0.000 1.397 76 I CB -0.313 37.748 38.000 0.102 0.000 1.072 76 I HN 0.193 nan 8.210 nan 0.000 0.417 77 F N 1.278 121.116 119.950 -0.188 0.000 2.065 77 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 77 F C 2.126 177.915 175.800 -0.019 0.000 1.112 77 F CA 1.545 59.436 58.000 -0.182 0.000 1.212 77 F CB -0.794 37.989 39.000 -0.362 0.000 0.975 77 F HN 0.063 nan 8.300 nan 0.000 0.476 78 W N 0.063 121.434 121.300 0.118 0.000 2.342 78 W HA -0.258 4.402 4.660 -0.000 0.000 0.297 78 W C 2.655 179.175 176.519 0.001 0.000 1.213 78 W CA 1.238 58.586 57.345 0.005 0.000 1.251 78 W CB -1.201 28.280 29.460 0.034 0.000 1.136 78 W HN 0.129 nan 8.180 nan 0.000 0.526 79 T N -2.881 111.806 114.554 0.223 0.000 3.023 79 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 79 T C 1.147 175.894 174.700 0.078 0.000 1.093 79 T CA 1.224 63.412 62.100 0.147 0.000 1.129 79 T CB -0.696 68.243 68.868 0.118 0.000 0.899 79 T HN 0.260 nan 8.240 nan 0.000 0.491 80 N N 0.375 119.084 118.700 0.015 0.000 2.494 80 N HA 0.216 4.956 4.740 -0.000 0.000 0.182 80 N C -0.113 175.296 175.510 -0.168 0.000 1.076 80 N CA 0.100 53.103 53.050 -0.077 0.000 0.908 80 N CB -0.030 38.413 38.487 -0.074 0.000 0.967 80 N HN 0.431 nan 8.380 nan 0.000 0.449 81 L N -0.565 120.593 121.223 -0.110 0.000 2.322 81 L HA 0.562 4.902 4.340 -0.000 0.000 0.269 81 L C -0.179 176.652 176.870 -0.066 0.000 1.012 81 L CA -0.724 54.034 54.840 -0.137 0.000 0.815 81 L CB 1.963 43.925 42.059 -0.161 0.000 1.295 81 L HN -0.205 nan 8.230 nan 0.000 0.438 82 S N 0.458 116.027 115.700 -0.218 0.000 2.556 82 S HA 0.401 4.871 4.470 -0.000 0.000 0.280 82 S C -2.446 171.992 174.600 -0.271 0.000 1.141 82 S CA -0.824 57.218 58.200 -0.262 0.000 0.883 82 S CB 2.005 65.160 63.200 -0.075 0.000 1.103 82 S HN 0.429 nan 8.310 nan 0.000 0.453 83 P HA 0.036 nan 4.420 nan 0.000 0.230 83 P C 0.287 177.551 177.300 -0.060 0.000 1.158 83 P CA 0.754 63.754 63.100 -0.165 0.000 0.769 83 P CB -0.039 31.567 31.700 -0.156 0.000 0.807 84 N N -0.387 118.283 118.700 -0.050 0.000 2.214 84 N HA 0.092 4.832 4.740 -0.000 0.000 0.214 84 N C 1.200 176.719 175.510 0.015 0.000 1.132 84 N CA 0.124 53.173 53.050 -0.002 0.000 0.856 84 N CB 0.651 39.144 38.487 0.011 0.000 1.020 84 N HN 0.134 nan 8.380 nan 0.000 0.509 85 G N -0.364 108.429 108.800 -0.012 0.000 2.504 85 G HA2 0.525 4.485 3.960 -0.000 0.000 0.257 85 G HA3 0.525 4.485 3.960 -0.000 0.000 0.257 85 G C 0.406 175.346 174.900 0.068 0.000 1.451 85 G CA 0.329 45.437 45.100 0.013 0.000 1.059 85 G HN 0.314 nan 8.290 nan 0.000 0.550 86 G N -3.110 105.767 108.800 0.128 0.000 2.655 86 G HA2 0.514 4.474 3.960 -0.000 0.000 0.680 86 G HA3 0.514 4.474 3.960 -0.000 0.000 0.680 86 G C 0.782 175.876 174.900 0.324 0.000 1.302 86 G CA 0.383 45.606 45.100 0.207 0.000 0.872 86 G HN 2.761 nan 8.290 nan 0.000 0.540 87 G N -0.776 108.182 108.800 0.264 0.000 2.525 87 G HA2 0.224 4.184 3.960 -0.000 0.000 0.248 87 G HA3 0.224 4.184 3.960 -0.000 0.000 0.248 87 G C -0.098 174.836 174.900 0.057 0.000 1.238 87 G CA 1.121 46.309 45.100 0.147 0.000 0.926 87 G HN 1.736 nan 8.290 nan 0.000 0.574 88 E N 0.986 120.999 120.200 -0.311 0.000 2.320 88 E HA 0.624 4.974 4.350 -0.000 0.000 0.264 88 E C -2.462 173.550 176.600 -0.980 0.000 0.923 88 E CA -1.679 54.122 56.400 -0.998 0.000 0.796 88 E CB 2.600 31.669 29.700 -1.051 0.000 1.262 88 E HN 0.528 nan 8.360 nan 0.000 0.428 89 P HA 0.191 nan 4.420 nan 0.000 0.281 89 P C -1.185 175.817 177.300 -0.498 0.000 1.264 89 P CA -0.467 62.160 63.100 -0.788 0.000 0.824 89 P CB 1.362 32.523 31.700 -0.899 0.000 1.092 90 K N -1.055 119.182 120.400 -0.271 0.000 2.208 90 K HA 0.716 5.036 4.320 -0.000 0.000 0.241 90 K C 0.362 176.879 176.600 -0.138 0.000 1.087 90 K CA -0.624 55.544 56.287 -0.197 0.000 0.883 90 K CB 0.133 32.554 32.500 -0.133 0.000 1.360 90 K HN 0.626 nan 8.250 nan 0.000 0.496 91 G N 0.728 109.471 108.800 -0.095 0.000 2.601 91 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.252 91 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.252 91 G C 0.600 175.460 174.900 -0.067 0.000 1.294 91 G CA 0.511 45.577 45.100 -0.057 0.000 0.912 91 G HN 0.886 nan 8.290 nan 0.000 0.574 92 E N 0.008 120.193 120.200 -0.024 0.000 2.338 92 E HA 0.020 4.370 4.350 -0.000 0.000 0.197 92 E C 2.541 179.064 176.600 -0.129 0.000 1.007 92 E CA 0.969 57.363 56.400 -0.010 0.000 0.849 92 E CB 0.131 29.889 29.700 0.097 0.000 0.774 92 E HN 0.495 nan 8.360 nan 0.000 0.506 93 L N 0.745 121.824 121.223 -0.239 0.000 2.017 93 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 93 L C 2.481 179.136 176.870 -0.358 0.000 1.073 93 L CA 0.890 55.419 54.840 -0.518 0.000 0.745 93 L CB -0.173 41.669 42.059 -0.362 0.000 0.894 93 L HN 0.224 nan 8.230 nan 0.000 0.432 94 L N 0.764 121.821 121.223 -0.276 0.000 2.012 94 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 94 L C 2.574 179.350 176.870 -0.157 0.000 1.073 94 L CA 2.381 57.066 54.840 -0.258 0.000 0.748 94 L CB -0.733 41.169 42.059 -0.263 0.000 0.891 94 L HN 0.488 nan 8.230 nan 0.000 0.431 95 E N -0.831 119.299 120.200 -0.117 0.000 2.204 95 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 95 E C 1.976 178.553 176.600 -0.039 0.000 0.989 95 E CA 0.994 57.358 56.400 -0.059 0.000 0.824 95 E CB -0.529 29.151 29.700 -0.034 0.000 0.756 95 E HN 0.535 nan 8.360 nan 0.000 0.477 96 A N 1.885 124.663 122.820 -0.070 0.000 1.898 96 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 96 A C 2.253 179.836 177.584 -0.002 0.000 1.181 96 A CA 1.022 53.047 52.037 -0.021 0.000 0.620 96 A CB -0.561 18.385 19.000 -0.089 0.000 0.819 96 A HN 0.238 nan 8.150 nan 0.000 0.442 97 I N -0.527 120.025 120.570 -0.031 0.000 2.252 97 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 97 I C 2.452 178.665 176.117 0.160 0.000 1.102 97 I CA 1.496 62.856 61.300 0.100 0.000 1.385 97 I CB -0.262 37.694 38.000 -0.073 0.000 1.064 97 I HN 0.315 nan 8.210 nan 0.000 0.414 98 K N 0.426 120.863 120.400 0.062 0.000 2.026 98 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 98 K C 2.250 178.871 176.600 0.036 0.000 1.048 98 K CA 1.299 57.623 56.287 0.061 0.000 0.929 98 K CB -0.285 32.226 32.500 0.018 0.000 0.713 98 K HN 0.246 nan 8.250 nan 0.000 0.439 99 R N 1.175 121.679 120.500 0.006 0.000 2.081 99 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 99 R C 1.099 177.349 176.300 -0.083 0.000 1.131 99 R CA 2.037 58.124 56.100 -0.021 0.000 0.960 99 R CB -0.007 30.290 30.300 -0.004 0.000 0.856 99 R HN 0.127 nan 8.270 nan 0.000 0.436 100 D N -1.100 119.208 120.400 -0.154 0.000 2.327 100 D HA -0.012 4.628 4.640 -0.000 0.000 0.205 100 D C 0.794 176.702 176.300 -0.653 0.000 0.989 100 D CA 0.871 54.608 54.000 -0.438 0.000 0.873 100 D CB 0.276 40.717 40.800 -0.598 0.000 0.955 100 D HN 0.288 nan 8.370 nan 0.000 0.515 101 F N -1.016 118.951 119.950 0.028 0.000 2.746 101 F HA 0.308 4.835 4.527 -0.000 0.000 0.320 101 F C 1.869 177.690 175.800 0.035 0.000 1.097 101 F CA 0.113 58.146 58.000 0.054 0.000 1.195 101 F CB 1.309 40.392 39.000 0.138 0.000 1.056 101 F HN 0.008 nan 8.300 nan 0.000 0.562 102 G N 0.757 109.638 108.800 0.135 0.000 2.812 102 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 102 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 102 G C 0.312 175.267 174.900 0.092 0.000 1.275 102 G CA 0.199 45.351 45.100 0.086 0.000 0.769 102 G HN 0.780 nan 8.290 nan 0.000 0.527 103 S N -1.351 114.430 115.700 0.134 0.000 2.615 103 S HA 0.639 5.109 4.470 -0.000 0.000 0.269 103 S C 0.286 174.987 174.600 0.167 0.000 1.161 103 S CA 0.395 58.665 58.200 0.116 0.000 0.817 103 S CB 1.138 64.377 63.200 0.065 0.000 1.131 103 S HN 1.304 nan 8.310 nan 0.000 0.467 104 F N 1.657 121.602 119.950 -0.008 0.000 2.134 104 F HA 0.054 4.580 4.527 -0.000 0.000 0.299 104 F C 1.498 177.280 175.800 -0.030 0.000 1.097 104 F CA 2.009 60.002 58.000 -0.013 0.000 1.264 104 F CB -0.699 38.229 39.000 -0.120 0.000 1.001 104 F HN 0.743 nan 8.300 nan 0.000 0.479 105 D N -0.117 120.171 120.400 -0.186 0.000 2.178 105 D HA -0.137 4.503 4.640 -0.000 0.000 0.202 105 D C 2.170 178.286 176.300 -0.306 0.000 0.974 105 D CA 1.229 55.023 54.000 -0.342 0.000 0.841 105 D CB -0.079 40.618 40.800 -0.173 0.000 0.953 105 D HN 0.269 nan 8.370 nan 0.000 0.478 106 K N -0.345 119.972 120.400 -0.138 0.000 2.057 106 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 106 K C 1.934 178.449 176.600 -0.141 0.000 1.050 106 K CA 0.621 56.858 56.287 -0.082 0.000 0.935 106 K CB -0.216 32.309 32.500 0.043 0.000 0.715 106 K HN 0.171 nan 8.250 nan 0.000 0.439 107 F N 2.633 122.407 119.950 -0.294 0.000 2.102 107 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 107 F C 1.725 177.228 175.800 -0.496 0.000 1.105 107 F CA 1.557 59.240 58.000 -0.528 0.000 1.239 107 F CB -0.145 38.559 39.000 -0.494 0.000 0.991 107 F HN -0.177 nan 8.300 nan 0.000 0.474 108 K N 0.180 119.914 120.400 -1.111 0.000 2.063 108 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 108 K C 2.201 178.414 176.600 -0.645 0.000 1.048 108 K CA 1.841 57.379 56.287 -1.248 0.000 0.928 108 K CB -0.434 31.162 32.500 -1.508 0.000 0.713 108 K HN 0.500 nan 8.250 nan 0.000 0.442 109 E N 1.200 121.119 120.200 -0.469 0.000 2.051 109 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 109 E C 1.824 178.296 176.600 -0.213 0.000 0.991 109 E CA 1.369 57.608 56.400 -0.267 0.000 0.799 109 E CB 0.177 29.762 29.700 -0.192 0.000 0.748 109 E HN -0.012 nan 8.360 nan 0.000 0.449 110 K N 0.490 120.746 120.400 -0.240 0.000 2.009 110 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 110 K C 2.030 178.531 176.600 -0.166 0.000 1.049 110 K CA 1.087 57.280 56.287 -0.156 0.000 0.929 110 K CB -0.587 31.838 32.500 -0.125 0.000 0.714 110 K HN 0.142 nan 8.250 nan 0.000 0.440 111 L N 0.510 121.549 121.223 -0.306 0.000 2.141 111 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 111 L C 1.693 178.495 176.870 -0.113 0.000 1.094 111 L CA 1.877 56.599 54.840 -0.196 0.000 0.763 111 L CB -0.781 41.100 42.059 -0.296 0.000 0.908 111 L HN 0.190 nan 8.230 nan 0.000 0.437 112 T N -0.396 114.104 114.554 -0.090 0.000 2.857 112 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 112 T C 1.901 176.554 174.700 -0.078 0.000 1.048 112 T CA 1.151 63.219 62.100 -0.054 0.000 1.139 112 T CB -0.333 68.531 68.868 -0.006 0.000 0.874 112 T HN 0.504 nan 8.240 nan 0.000 0.455 113 A N 1.431 124.207 122.820 -0.074 0.000 1.898 113 A HA 0.197 4.516 4.320 -0.000 0.000 0.216 113 A C 2.619 180.180 177.584 -0.039 0.000 1.181 113 A CA 1.743 53.748 52.037 -0.053 0.000 0.620 113 A CB -1.049 17.925 19.000 -0.043 0.000 0.819 113 A HN 0.488 nan 8.150 nan 0.000 0.442 114 A N -0.573 122.229 122.820 -0.031 0.000 1.902 114 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 114 A C 2.450 180.021 177.584 -0.021 0.000 1.181 114 A CA 2.080 54.115 52.037 -0.003 0.000 0.623 114 A CB -0.798 18.219 19.000 0.028 0.000 0.818 114 A HN 0.449 nan 8.150 nan 0.000 0.443 115 S N -0.436 115.227 115.700 -0.061 0.000 2.355 115 S HA -0.105 4.365 4.470 -0.000 0.000 0.222 115 S C 1.859 176.403 174.600 -0.092 0.000 1.031 115 S CA 1.425 59.568 58.200 -0.096 0.000 0.993 115 S CB -0.412 62.687 63.200 -0.168 0.000 0.859 115 S HN 0.338 nan 8.310 nan 0.000 0.453 116 V N 1.568 121.426 119.914 -0.093 0.000 2.515 116 V HA -0.057 4.063 4.120 -0.000 0.000 0.250 116 V C 2.390 178.453 176.094 -0.053 0.000 1.058 116 V CA 1.675 63.925 62.300 -0.084 0.000 1.064 116 V CB -1.254 30.519 31.823 -0.083 0.000 0.675 116 V HN 0.585 nan 8.190 nan 0.000 0.461 117 G N -0.214 108.563 108.800 -0.038 0.000 2.848 117 G HA2 0.031 3.991 3.960 -0.000 0.000 0.208 117 G HA3 0.031 3.991 3.960 -0.000 0.000 0.208 117 G C 0.589 175.479 174.900 -0.017 0.000 1.152 117 G CA 0.019 45.106 45.100 -0.022 0.000 0.789 117 G HN 0.370 nan 8.290 nan 0.000 0.531 118 V N 1.325 121.225 119.914 -0.024 0.000 2.479 118 V HA 0.059 4.179 4.120 -0.000 0.000 0.281 118 V C 0.262 176.333 176.094 -0.039 0.000 1.031 118 V CA -0.004 62.283 62.300 -0.023 0.000 1.038 118 V CB 0.963 32.768 31.823 -0.030 0.000 0.981 118 V HN 0.381 nan 8.190 nan 0.000 0.478 119 Q N 3.984 123.763 119.800 -0.035 0.000 2.307 119 Q HA 0.509 4.849 4.340 -0.000 0.000 0.259 119 Q C 0.930 176.881 176.000 -0.082 0.000 0.998 119 Q CA 0.641 56.416 55.803 -0.046 0.000 0.923 119 Q CB 1.226 29.945 28.738 -0.031 0.000 1.196 119 Q HN 1.097 nan 8.270 nan 0.000 0.416 120 G N 2.388 111.123 108.800 -0.108 0.000 2.512 120 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.240 120 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.240 120 G C -0.509 174.222 174.900 -0.283 0.000 1.246 120 G CA -0.488 44.504 45.100 -0.181 0.000 0.919 120 G HN 0.553 nan 8.290 nan 0.000 0.577 121 S N 0.565 115.978 115.700 -0.477 0.000 2.562 121 S HA 0.772 5.242 4.470 -0.000 0.000 0.275 121 S C 0.708 174.996 174.600 -0.521 0.000 1.281 121 S CA 0.740 58.420 58.200 -0.865 0.000 1.045 121 S CB 1.209 63.273 63.200 -1.894 0.000 0.962 121 S HN 2.147 nan 8.310 nan 0.000 0.503 122 G N 0.646 109.236 108.800 -0.350 0.000 2.341 122 G HA2 0.515 4.475 3.960 -0.000 0.000 0.299 122 G HA3 0.515 4.475 3.960 -0.000 0.000 0.299 122 G C -2.597 172.377 174.900 0.124 0.000 1.274 122 G CA -0.834 44.334 45.100 0.113 0.000 0.853 122 G HN 0.553 nan 8.290 nan 0.000 0.493 123 W N -0.804 120.522 121.300 0.044 0.000 3.033 123 W HA 0.657 5.317 4.660 -0.000 0.000 0.336 123 W C 0.205 176.605 176.519 -0.199 0.000 1.173 123 W CA -0.305 56.946 57.345 -0.158 0.000 1.185 123 W CB 2.496 31.826 29.460 -0.218 0.000 1.425 123 W HN 0.891 nan 8.180 nan 0.000 0.536 124 G N 0.985 109.696 108.800 -0.147 0.000 2.416 124 G HA2 0.606 4.566 3.960 -0.000 0.000 0.324 124 G HA3 0.606 4.566 3.960 -0.000 0.000 0.324 124 G C -2.182 172.584 174.900 -0.223 0.000 1.194 124 G CA -0.556 44.487 45.100 -0.094 0.000 0.922 124 G HN 0.441 nan 8.290 nan 0.000 0.467 125 W N 1.976 123.361 121.300 0.142 0.000 2.683 125 W HA 0.466 5.126 4.660 -0.000 0.000 0.329 125 W C -0.481 176.152 176.519 0.191 0.000 1.037 125 W CA -0.942 56.494 57.345 0.153 0.000 1.232 125 W CB 2.368 31.897 29.460 0.115 0.000 1.390 125 W HN 0.451 nan 8.180 nan 0.000 0.465 126 L N 4.522 126.049 121.223 0.505 0.000 2.265 126 L HA 0.854 5.194 4.340 -0.000 0.000 0.288 126 L C 0.117 177.275 176.870 0.481 0.000 1.058 126 L CA 0.384 55.527 54.840 0.505 0.000 0.809 126 L CB 0.097 42.489 42.059 0.555 0.000 1.179 126 L HN 0.443 nan 8.230 nan 0.000 0.429 127 G N 3.440 112.485 108.800 0.409 0.000 2.714 127 G HA2 0.513 4.473 3.960 -0.000 0.000 0.292 127 G HA3 0.513 4.473 3.960 -0.000 0.000 0.292 127 G C -1.888 173.235 174.900 0.370 0.000 1.308 127 G CA -0.574 44.720 45.100 0.322 0.000 0.964 127 G HN 0.468 nan 8.290 nan 0.000 0.484 128 F N 1.198 121.240 119.950 0.153 0.000 2.467 128 F HA 0.514 5.041 4.527 -0.000 0.000 0.336 128 F C -0.236 175.595 175.800 0.052 0.000 1.123 128 F CA -1.418 56.665 58.000 0.138 0.000 0.964 128 F CB 1.986 41.057 39.000 0.119 0.000 1.136 128 F HN 0.327 nan 8.300 nan 0.000 0.447 129 N N 6.174 124.451 118.700 -0.706 0.000 2.500 129 N HA 0.125 4.865 4.740 -0.000 0.000 0.236 129 N C 0.690 175.685 175.510 -0.858 0.000 1.022 129 N CA 0.102 52.802 53.050 -0.584 0.000 0.935 129 N CB 0.917 39.112 38.487 -0.488 0.000 1.147 129 N HN 0.794 nan 8.380 nan 0.000 0.512 130 K N 1.897 122.036 120.400 -0.435 0.000 2.147 130 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 130 K C 1.258 177.747 176.600 -0.185 0.000 1.049 130 K CA 0.967 57.143 56.287 -0.185 0.000 0.936 130 K CB 0.298 32.817 32.500 0.032 0.000 0.722 130 K HN 0.632 nan 8.250 nan 0.000 0.446 131 E N 0.451 120.525 120.200 -0.209 0.000 2.047 131 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 131 E C 1.808 178.284 176.600 -0.207 0.000 0.987 131 E CA 0.909 57.212 56.400 -0.161 0.000 0.799 131 E CB 0.300 29.920 29.700 -0.133 0.000 0.752 131 E HN 0.074 nan 8.360 nan 0.000 0.449 132 R N -0.879 119.408 120.500 -0.355 0.000 2.210 132 R HA 0.088 4.428 4.340 -0.000 0.000 0.203 132 R C 1.245 177.289 176.300 -0.427 0.000 1.010 132 R CA 0.841 56.689 56.100 -0.419 0.000 1.008 132 R CB 0.163 30.051 30.300 -0.686 0.000 0.923 132 R HN 0.354 nan 8.270 nan 0.000 0.469 133 G N 2.360 110.855 108.800 -0.507 0.000 2.182 133 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 133 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 133 G C -0.336 174.463 174.900 -0.167 0.000 1.042 133 G CA 0.958 45.889 45.100 -0.281 0.000 0.775 133 G HN 0.665 nan 8.290 nan 0.000 0.501 134 H N -2.616 116.259 119.070 -0.325 0.000 2.977 134 H HA 0.777 5.333 4.556 0.000 0.000 0.350 134 H C -0.010 175.260 175.328 -0.097 0.000 1.238 134 H CA -1.616 54.379 56.048 -0.089 0.000 1.124 134 H CB 0.472 30.182 29.762 -0.087 0.000 1.866 134 H HN 0.173 nan 8.280 nan 0.000 0.550 135 L N 0.557 121.982 121.223 0.336 0.000 2.453 135 L HA 0.377 4.717 4.340 -0.000 0.000 0.261 135 L C 0.087 177.152 176.870 0.325 0.000 1.179 135 L CA -0.131 54.933 54.840 0.374 0.000 0.813 135 L CB 0.759 43.075 42.059 0.429 0.000 1.110 135 L HN 0.665 nan 8.230 nan 0.000 0.466 136 Q N 1.532 121.582 119.800 0.417 0.000 2.353 136 Q HA 0.500 4.840 4.340 -0.000 0.000 0.275 136 Q C -1.630 174.633 176.000 0.438 0.000 1.029 136 Q CA -0.552 55.479 55.803 0.381 0.000 0.848 136 Q CB 2.557 31.448 28.738 0.255 0.000 1.390 136 Q HN 0.519 nan 8.270 nan 0.000 0.401 137 I N 2.105 122.936 120.570 0.434 0.000 2.437 137 I HA 0.813 4.983 4.170 -0.000 0.000 0.298 137 I C -0.361 175.916 176.117 0.268 0.000 0.984 137 I CA -0.487 61.026 61.300 0.354 0.000 1.214 137 I CB 1.778 39.954 38.000 0.294 0.000 1.365 137 I HN 0.711 nan 8.210 nan 0.000 0.469 138 A N 4.465 127.451 122.820 0.277 0.000 2.587 138 A HA 0.911 5.231 4.320 -0.000 0.000 0.293 138 A C -1.426 176.325 177.584 0.278 0.000 1.087 138 A CA -0.594 51.587 52.037 0.239 0.000 0.692 138 A CB 1.733 20.860 19.000 0.211 0.000 1.291 138 A HN 0.757 nan 8.150 nan 0.000 0.407 139 A N 0.031 122.984 122.820 0.221 0.000 2.355 139 A HA 0.686 5.006 4.320 -0.000 0.000 0.317 139 A C -0.611 177.119 177.584 0.242 0.000 1.094 139 A CA -0.409 51.762 52.037 0.223 0.000 0.764 139 A CB 0.759 19.838 19.000 0.131 0.000 1.230 139 A HN 1.293 nan 8.150 nan 0.000 0.448 140 C N 3.302 122.795 119.300 0.321 0.000 2.455 140 C HA 0.745 5.205 4.460 -0.000 0.000 0.320 140 C C -2.452 172.701 174.990 0.273 0.000 1.226 140 C CA -1.034 58.152 59.018 0.281 0.000 1.569 140 C CB 1.711 29.647 27.740 0.327 0.000 2.200 140 C HN 0.740 nan 8.230 nan 0.000 0.491 141 P HA 0.198 nan 4.420 nan 0.000 0.279 141 P C 0.064 177.528 177.300 0.273 0.000 1.239 141 P CA 0.557 63.761 63.100 0.172 0.000 0.789 141 P CB 0.609 32.376 31.700 0.112 0.000 0.933 142 N N 1.902 120.764 118.700 0.269 0.000 1.194 142 N HA -0.236 4.504 4.740 -0.000 0.000 0.131 142 N C 0.817 176.820 175.510 0.822 0.000 0.688 142 N CA 1.157 54.532 53.050 0.541 0.000 0.927 142 N CB -1.252 37.544 38.487 0.514 0.000 1.224 142 N HN 0.570 nan 8.380 nan 0.000 0.529 143 Q N 1.317 121.457 119.800 0.566 0.000 2.194 143 Q HA 0.201 4.541 4.340 -0.000 0.000 0.214 143 Q C -0.875 175.146 176.000 0.034 0.000 0.838 143 Q CA 0.035 55.954 55.803 0.193 0.000 0.972 143 Q CB -0.090 28.485 28.738 -0.272 0.000 1.131 143 Q HN 0.431 nan 8.270 nan 0.000 0.498 144 D N 4.020 124.502 120.400 0.136 0.000 2.502 144 D HA 0.004 4.644 4.640 -0.000 0.000 0.249 144 D C -2.108 174.155 176.300 -0.062 0.000 1.188 144 D CA -0.596 53.432 54.000 0.047 0.000 0.890 144 D CB 0.618 41.472 40.800 0.091 0.000 1.140 144 D HN 0.115 nan 8.370 nan 0.000 0.505 145 P HA -0.045 nan 4.420 nan 0.000 0.271 145 P C 0.765 177.862 177.300 -0.337 0.000 1.218 145 P CA -0.604 62.318 63.100 -0.297 0.000 0.780 145 P CB 1.148 32.682 31.700 -0.277 0.000 0.901 146 L N 2.874 123.726 121.223 -0.618 0.000 1.976 146 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 146 L C 2.824 179.475 176.870 -0.366 0.000 1.071 146 L CA 2.062 56.527 54.840 -0.625 0.000 0.746 146 L CB -1.346 40.013 42.059 -1.167 0.000 0.890 146 L HN 0.454 nan 8.230 nan 0.000 0.432 147 Q N -1.033 118.552 119.800 -0.359 0.000 2.050 147 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 147 Q C 2.028 177.934 176.000 -0.157 0.000 0.980 147 Q CA 1.677 57.349 55.803 -0.217 0.000 0.840 147 Q CB -0.538 28.083 28.738 -0.195 0.000 0.898 147 Q HN 0.646 nan 8.270 nan 0.000 0.424 148 G N -0.510 108.192 108.800 -0.163 0.000 2.450 148 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 148 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 148 G C 1.397 176.245 174.900 -0.086 0.000 1.130 148 G CA 1.521 46.553 45.100 -0.114 0.000 0.760 148 G HN 0.576 nan 8.290 nan 0.000 0.557 149 T N -3.283 111.214 114.554 -0.094 0.000 3.000 149 T HA 0.067 4.417 4.350 -0.000 0.000 0.248 149 T C 2.137 176.808 174.700 -0.048 0.000 1.034 149 T CA 1.553 63.619 62.100 -0.056 0.000 1.060 149 T CB 0.155 69.001 68.868 -0.037 0.000 0.983 149 T HN 0.310 nan 8.240 nan 0.000 0.482 150 T N -2.815 111.697 114.554 -0.070 0.000 2.955 150 T HA 0.523 4.873 4.350 -0.000 0.000 0.251 150 T C 1.973 176.640 174.700 -0.055 0.000 1.002 150 T CA 0.862 62.932 62.100 -0.050 0.000 0.970 150 T CB 0.019 68.862 68.868 -0.042 0.000 1.091 150 T HN 0.935 nan 8.240 nan 0.000 0.495 151 G N 1.571 110.326 108.800 -0.076 0.000 2.217 151 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.246 151 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.246 151 G C -0.039 174.820 174.900 -0.069 0.000 0.990 151 G CA 0.089 45.148 45.100 -0.068 0.000 0.627 151 G HN 0.639 nan 8.290 nan 0.000 0.522 152 L N 1.871 123.049 121.223 -0.076 0.000 2.426 152 L HA 0.391 4.731 4.340 -0.000 0.000 0.271 152 L C 0.843 177.676 176.870 -0.063 0.000 1.169 152 L CA -0.877 53.932 54.840 -0.051 0.000 0.836 152 L CB 0.564 42.608 42.059 -0.025 0.000 1.112 152 L HN -0.003 nan 8.230 nan 0.000 0.465 153 I N 4.557 125.143 120.570 0.026 0.000 2.352 153 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 153 I C -1.889 174.246 176.117 0.030 0.000 1.036 153 I CA -2.529 58.788 61.300 0.028 0.000 1.336 153 I CB 0.603 38.682 38.000 0.131 0.000 1.407 153 I HN 0.303 nan 8.210 nan 0.000 0.497 154 P HA 0.201 nan 4.420 nan 0.000 0.276 154 P C 0.138 177.524 177.300 0.143 0.000 1.235 154 P CA -0.086 62.962 63.100 -0.088 0.000 0.772 154 P CB 1.717 33.132 31.700 -0.475 0.000 0.871 155 L N 2.159 123.563 121.223 0.302 0.000 2.515 155 L HA 0.315 4.655 4.340 -0.000 0.000 0.202 155 L C 0.676 177.739 176.870 0.322 0.000 1.056 155 L CA 0.293 55.314 54.840 0.302 0.000 0.847 155 L CB 0.059 42.323 42.059 0.341 0.000 1.131 155 L HN 0.269 nan 8.230 nan 0.000 0.484 156 L N 0.337 121.806 121.223 0.410 0.000 2.470 156 L HA 0.781 5.120 4.340 -0.000 0.000 0.268 156 L C -0.678 176.332 176.870 0.233 0.000 0.964 156 L CA -0.231 54.779 54.840 0.282 0.000 0.839 156 L CB 1.780 43.959 42.059 0.200 0.000 1.276 156 L HN -0.048 nan 8.230 nan 0.000 0.403 157 G N 5.108 113.883 108.800 -0.041 0.000 2.452 157 G HA2 0.700 4.660 3.960 -0.000 0.000 0.324 157 G HA3 0.700 4.660 3.960 -0.000 0.000 0.324 157 G C -1.275 173.475 174.900 -0.250 0.000 1.214 157 G CA -0.506 44.139 45.100 -0.759 0.000 0.947 157 G HN 0.587 nan 8.290 nan 0.000 0.478 158 I N 1.848 122.175 120.570 -0.405 0.000 2.411 158 I HA 0.162 4.332 4.170 -0.000 0.000 0.284 158 I C -1.013 174.722 176.117 -0.637 0.000 1.012 158 I CA -0.760 60.332 61.300 -0.347 0.000 1.119 158 I CB 2.012 39.788 38.000 -0.374 0.000 1.261 158 I HN 0.334 nan 8.210 nan 0.000 0.448 159 D N 6.310 126.013 120.400 -1.162 0.000 2.339 159 D HA 0.136 4.776 4.640 -0.000 0.000 0.256 159 D C 0.597 176.532 176.300 -0.609 0.000 1.214 159 D CA -0.069 52.925 54.000 -1.678 0.000 0.877 159 D CB 1.488 40.999 40.800 -2.147 0.000 1.111 159 D HN 0.350 nan 8.370 nan 0.000 0.478 160 V N 1.724 121.369 119.914 -0.448 0.000 3.121 160 V HA 0.394 4.514 4.120 -0.000 0.000 0.344 160 V C 0.111 176.201 176.094 -0.005 0.000 1.390 160 V CA -1.027 61.234 62.300 -0.066 0.000 1.177 160 V CB -1.112 30.667 31.823 -0.074 0.000 1.163 160 V HN 0.266 nan 8.190 nan 0.000 0.484 161 W N 1.426 122.432 121.300 -0.490 0.000 2.190 161 W HA 0.387 5.047 4.660 -0.000 0.000 0.330 161 W C 1.302 177.442 176.519 -0.631 0.000 1.299 161 W CA 0.005 56.995 57.345 -0.593 0.000 1.215 161 W CB 0.588 29.416 29.460 -1.053 0.000 1.147 161 W HN 0.146 nan 8.180 nan 0.000 0.563 162 D N 0.267 120.423 120.400 -0.407 0.000 2.182 162 D HA -0.245 4.395 4.640 -0.000 0.000 0.201 162 D C 1.963 177.942 176.300 -0.535 0.000 0.986 162 D CA 1.730 55.332 54.000 -0.665 0.000 0.847 162 D CB -0.437 40.077 40.800 -0.478 0.000 0.942 162 D HN 0.688 nan 8.370 nan 0.000 0.467 163 H N -0.714 118.182 119.070 -0.289 0.000 2.568 163 H HA 0.224 4.780 4.556 -0.000 0.000 0.281 163 H C 1.331 176.386 175.328 -0.455 0.000 1.028 163 H CA 0.780 56.626 56.048 -0.337 0.000 1.199 163 H CB 0.130 29.560 29.762 -0.554 0.000 1.352 163 H HN 0.064 nan 8.280 nan 0.000 0.605 164 A N 0.388 123.034 122.820 -0.291 0.000 2.220 164 A HA 0.101 4.421 4.320 -0.000 0.000 0.211 164 A C 1.181 178.636 177.584 -0.215 0.000 1.176 164 A CA 0.293 52.195 52.037 -0.225 0.000 0.834 164 A CB -0.214 18.677 19.000 -0.182 0.000 0.868 164 A HN 0.728 nan 8.150 nan 0.000 0.488 165 Y N -7.439 112.664 120.300 -0.328 0.000 2.551 165 Y HA 0.245 4.795 4.550 0.000 0.000 0.297 165 Y C 1.401 177.288 175.900 -0.021 0.000 0.968 165 Y CA -0.316 57.608 58.100 -0.294 0.000 1.039 165 Y CB -0.304 37.604 38.460 -0.921 0.000 1.418 165 Y HN -0.044 nan 8.280 nan 0.000 0.589 166 Y N 2.123 122.040 120.300 -0.639 0.000 2.114 166 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 166 Y C 2.134 177.981 175.900 -0.088 0.000 1.165 166 Y CA 2.691 60.594 58.100 -0.328 0.000 1.148 166 Y CB -0.270 37.954 38.460 -0.394 0.000 0.972 166 Y HN 0.258 nan 8.280 nan 0.000 0.504 167 L N -0.327 120.931 121.223 0.058 0.000 2.129 167 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 167 L C 2.518 179.355 176.870 -0.055 0.000 1.087 167 L CA 2.071 56.929 54.840 0.030 0.000 0.757 167 L CB -0.424 41.660 42.059 0.040 0.000 0.896 167 L HN 0.378 nan 8.230 nan 0.000 0.434 168 Q N -1.407 118.351 119.800 -0.070 0.000 2.304 168 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 168 Q C 1.461 177.239 176.000 -0.369 0.000 0.936 168 Q CA 0.615 56.281 55.803 -0.229 0.000 0.878 168 Q CB 0.246 28.817 28.738 -0.278 0.000 0.983 168 Q HN 0.482 nan 8.270 nan 0.000 0.516 169 Y N 0.192 120.491 120.300 -0.002 0.000 2.467 169 Y HA 0.251 4.801 4.550 -0.000 0.000 0.250 169 Y C 0.411 176.240 175.900 -0.118 0.000 1.155 169 Y CA -0.333 57.770 58.100 0.004 0.000 1.249 169 Y CB 0.703 39.227 38.460 0.108 0.000 1.146 169 Y HN -0.010 nan 8.280 nan 0.000 0.524 170 K N 0.463 120.694 120.400 -0.282 0.000 1.867 170 K HA -0.323 3.997 4.320 -0.000 0.000 0.140 170 K C 0.940 177.193 176.600 -0.578 0.000 1.408 170 K CA 1.801 57.564 56.287 -0.874 0.000 0.461 170 K CB -1.350 30.874 32.500 -0.460 0.000 0.594 170 K HN 0.433 nan 8.250 nan 0.000 0.888 171 N N 0.954 119.505 118.700 -0.248 0.000 2.521 171 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 171 N C -0.068 175.508 175.510 0.110 0.000 1.146 171 N CA 0.835 53.946 53.050 0.101 0.000 0.893 171 N CB 0.118 38.678 38.487 0.121 0.000 0.975 171 N HN 0.162 nan 8.380 nan 0.000 0.451 172 V N 2.148 122.106 119.914 0.073 0.000 2.153 172 V HA 0.165 4.285 4.120 -0.000 0.000 0.250 172 V C 1.795 177.873 176.094 -0.027 0.000 1.334 172 V CA -0.372 61.955 62.300 0.045 0.000 1.249 172 V CB -0.206 31.655 31.823 0.063 0.000 1.371 172 V HN 0.237 nan 8.190 nan 0.000 0.498 173 R N 4.004 124.440 120.500 -0.107 0.000 2.105 173 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 173 R C -0.577 175.559 176.300 -0.273 0.000 1.135 173 R CA 1.738 57.618 56.100 -0.366 0.000 0.967 173 R CB -0.629 29.500 30.300 -0.286 0.000 0.861 173 R HN 0.493 nan 8.270 nan 0.000 0.442 174 P HA -0.117 nan 4.420 nan 0.000 0.218 174 P C 0.299 177.507 177.300 -0.153 0.000 1.148 174 P CA 1.253 64.271 63.100 -0.137 0.000 0.822 174 P CB 0.006 31.661 31.700 -0.076 0.000 0.784 175 D N -1.995 118.324 120.400 -0.134 0.000 2.144 175 D HA -0.178 4.462 4.640 -0.000 0.000 0.200 175 D C 1.840 177.862 176.300 -0.465 0.000 0.978 175 D CA 1.056 54.978 54.000 -0.131 0.000 0.833 175 D CB -0.854 40.007 40.800 0.103 0.000 0.961 175 D HN 0.276 nan 8.370 nan 0.000 0.470 176 Y N 0.958 120.727 120.300 -0.884 0.000 2.145 176 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 176 Y C 2.094 177.639 175.900 -0.592 0.000 1.145 176 Y CA 1.002 58.436 58.100 -1.109 0.000 1.148 176 Y CB -0.084 37.833 38.460 -0.905 0.000 0.981 176 Y HN -0.126 nan 8.280 nan 0.000 0.507 177 L N 1.076 121.895 121.223 -0.674 0.000 2.083 177 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 177 L C 2.394 179.027 176.870 -0.395 0.000 1.083 177 L CA 1.991 56.433 54.840 -0.663 0.000 0.752 177 L CB -1.162 40.668 42.059 -0.382 0.000 0.899 177 L HN 0.324 nan 8.230 nan 0.000 0.433 178 K N -0.288 120.002 120.400 -0.184 0.000 2.057 178 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 178 K C 2.068 178.684 176.600 0.028 0.000 1.049 178 K CA 1.523 57.829 56.287 0.031 0.000 0.931 178 K CB -0.010 32.493 32.500 0.004 0.000 0.714 178 K HN 0.273 nan 8.250 nan 0.000 0.440 179 A N 0.678 123.436 122.820 -0.103 0.000 1.929 179 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 179 A C 2.110 179.614 177.584 -0.133 0.000 1.176 179 A CA 1.108 53.142 52.037 -0.004 0.000 0.628 179 A CB -0.504 18.586 19.000 0.150 0.000 0.816 179 A HN 0.441 nan 8.150 nan 0.000 0.444 180 I N -1.501 118.859 120.570 -0.349 0.000 2.361 180 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 180 I C 1.999 177.880 176.117 -0.392 0.000 1.133 180 I CA 1.193 62.235 61.300 -0.429 0.000 1.413 180 I CB -0.109 37.463 38.000 -0.712 0.000 1.073 180 I HN 0.607 nan 8.210 nan 0.000 0.424 181 W N 0.870 122.064 121.300 -0.176 0.000 2.387 181 W HA -0.187 4.473 4.660 0.000 0.000 0.272 181 W C 2.162 178.643 176.519 -0.063 0.000 1.224 181 W CA 0.464 57.767 57.345 -0.069 0.000 1.210 181 W CB -0.588 28.862 29.460 -0.017 0.000 1.125 181 W HN 0.173 nan 8.180 nan 0.000 0.572 182 N N 0.076 118.759 118.700 -0.029 0.000 2.494 182 N HA -0.073 4.667 4.740 -0.000 0.000 0.182 182 N C 1.243 176.631 175.510 -0.204 0.000 1.076 182 N CA 1.544 54.478 53.050 -0.193 0.000 0.908 182 N CB 0.037 38.122 38.487 -0.670 0.000 0.967 182 N HN 0.229 nan 8.380 nan 0.000 0.449 183 V N -2.122 117.679 119.914 -0.190 0.000 3.159 183 V HA 0.345 4.465 4.120 -0.000 0.000 0.333 183 V C 0.239 176.218 176.094 -0.192 0.000 1.424 183 V CA -0.497 61.708 62.300 -0.158 0.000 1.125 183 V CB -0.007 31.736 31.823 -0.132 0.000 1.075 183 V HN -0.161 nan 8.190 nan 0.000 0.482 184 I N 3.022 123.463 120.570 -0.215 0.000 2.533 184 I HA 0.244 4.414 4.170 -0.000 0.000 0.284 184 I C 0.540 176.394 176.117 -0.437 0.000 1.109 184 I CA 0.461 61.510 61.300 -0.418 0.000 1.412 184 I CB 0.447 38.066 38.000 -0.635 0.000 1.396 184 I HN 0.282 nan 8.210 nan 0.000 0.543 185 N N 6.520 125.012 118.700 -0.346 0.000 2.605 185 N HA 0.013 4.753 4.740 -0.000 0.000 0.258 185 N C 0.686 176.091 175.510 -0.175 0.000 1.156 185 N CA -0.117 52.828 53.050 -0.176 0.000 1.008 185 N CB 0.061 38.505 38.487 -0.071 0.000 1.354 185 N HN 0.453 nan 8.380 nan 0.000 0.509 186 W N 1.339 122.676 121.300 0.062 0.000 2.421 186 W HA -0.111 4.549 4.660 0.000 0.000 0.270 186 W C 2.003 178.547 176.519 0.042 0.000 1.233 186 W CA 0.489 57.868 57.345 0.058 0.000 1.226 186 W CB 0.232 29.709 29.460 0.028 0.000 1.121 186 W HN 0.627 nan 8.180 nan 0.000 0.579 187 E N 0.182 120.510 120.200 0.213 0.000 2.150 187 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 187 E C 1.948 178.623 176.600 0.125 0.000 0.985 187 E CA 1.307 57.796 56.400 0.148 0.000 0.814 187 E CB -0.889 28.873 29.700 0.103 0.000 0.752 187 E HN 0.318 nan 8.360 nan 0.000 0.466 188 N N 1.273 120.033 118.700 0.100 0.000 2.171 188 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 188 N C 1.988 177.566 175.510 0.114 0.000 1.021 188 N CA 1.503 54.605 53.050 0.087 0.000 0.854 188 N CB 0.121 38.644 38.487 0.059 0.000 0.994 188 N HN 0.151 nan 8.380 nan 0.000 0.426 189 V N 1.089 121.082 119.914 0.132 0.000 2.407 189 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 189 V C 2.360 178.597 176.094 0.238 0.000 1.055 189 V CA 1.899 64.317 62.300 0.197 0.000 1.049 189 V CB -0.987 30.994 31.823 0.264 0.000 0.662 189 V HN 0.391 nan 8.190 nan 0.000 0.455 190 T N -0.494 114.198 114.554 0.230 0.000 2.746 190 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 190 T C 1.819 176.630 174.700 0.185 0.000 1.039 190 T CA 1.633 63.854 62.100 0.201 0.000 1.142 190 T CB -0.198 68.761 68.868 0.152 0.000 0.866 190 T HN 0.593 nan 8.240 nan 0.000 0.444 191 E N 0.926 121.207 120.200 0.134 0.000 2.038 191 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 191 E C 2.579 179.226 176.600 0.078 0.000 1.000 191 E CA 0.971 57.425 56.400 0.090 0.000 0.803 191 E CB -0.128 29.615 29.700 0.072 0.000 0.750 191 E HN 0.377 nan 8.360 nan 0.000 0.448 192 R N -0.269 120.291 120.500 0.100 0.000 2.105 192 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 192 R C 2.314 178.650 176.300 0.059 0.000 1.135 192 R CA 1.581 57.729 56.100 0.080 0.000 0.967 192 R CB -0.397 29.972 30.300 0.116 0.000 0.861 192 R HN 0.328 nan 8.270 nan 0.000 0.442 193 Y N 0.551 120.842 120.300 -0.015 0.000 2.220 193 Y HA -0.133 4.417 4.550 0.000 0.000 0.291 193 Y C 2.156 177.955 175.900 -0.168 0.000 1.129 193 Y CA 1.266 59.307 58.100 -0.098 0.000 1.161 193 Y CB 0.101 38.543 38.460 -0.030 0.000 0.997 193 Y HN -0.108 nan 8.280 nan 0.000 0.522 194 M N 0.078 119.630 119.600 -0.080 0.000 2.374 194 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 194 M C 2.322 178.499 176.300 -0.206 0.000 1.067 194 M CA 1.284 56.486 55.300 -0.163 0.000 1.103 194 M CB -1.574 31.022 32.600 -0.005 0.000 1.402 194 M HN 0.500 nan 8.290 nan 0.000 0.444 195 A N -0.059 122.667 122.820 -0.157 0.000 1.969 195 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 195 A C 1.516 178.988 177.584 -0.187 0.000 1.169 195 A CA 1.184 53.144 52.037 -0.128 0.000 0.635 195 A CB -0.639 18.320 19.000 -0.069 0.000 0.810 195 A HN 0.624 nan 8.150 nan 0.000 0.445 196 C N 0.000 119.108 119.300 -0.319 0.000 2.653 196 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 196 C CA 0.000 58.802 59.018 -0.359 0.000 1.963 196 C CB 0.000 27.580 27.740 -0.267 0.000 2.134 196 C HN 0.000 nan 8.230 nan 0.000 0.568