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_B 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 0.000 176.329 176.600 -0.452 0.000 0.988 1 K CA 0.000 56.145 56.287 -0.237 0.000 0.838 1 K CB 0.000 32.426 32.500 -0.123 0.000 1.064 2 H N 0.217 119.265 119.070 -0.037 0.000 2.768 2 H HA 0.550 5.106 4.556 0.000 0.000 0.371 2 H C -0.667 174.602 175.328 -0.099 0.000 1.151 2 H CA -0.601 55.406 56.048 -0.068 0.000 1.165 2 H CB 2.358 32.008 29.762 -0.186 0.000 1.722 2 H HN 0.431 nan 8.280 nan 0.000 0.543 3 S N 1.330 117.065 115.700 0.059 0.000 2.568 3 S HA 0.226 4.696 4.470 0.000 0.000 0.293 3 S C -0.600 174.017 174.600 0.028 0.000 1.089 3 S CA -0.769 57.440 58.200 0.015 0.000 0.945 3 S CB 2.297 65.515 63.200 0.029 0.000 1.077 3 S HN 0.381 nan 8.310 nan 0.000 0.485 4 L N 5.420 126.610 121.223 -0.055 0.000 2.418 4 L HA 0.365 4.705 4.340 0.000 0.000 0.274 4 L C -2.081 174.787 176.870 -0.004 0.000 1.135 4 L CA -1.054 53.705 54.840 -0.135 0.000 0.870 4 L CB -0.118 41.800 42.059 -0.234 0.000 1.154 4 L HN 0.356 nan 8.230 nan 0.000 0.462 5 P HA 0.159 nan 4.420 nan 0.000 0.278 5 P C -1.032 176.358 177.300 0.149 0.000 1.238 5 P CA -0.460 62.731 63.100 0.152 0.000 0.794 5 P CB 0.815 32.666 31.700 0.251 0.000 0.955 6 D N 1.312 121.740 120.400 0.046 0.000 2.372 6 D HA 0.198 4.838 4.640 0.000 0.000 0.243 6 D C 0.221 176.396 176.300 -0.209 0.000 1.121 6 D CA 0.041 54.006 54.000 -0.058 0.000 0.898 6 D CB 0.516 41.268 40.800 -0.079 0.000 1.202 6 D HN 0.140 nan 8.370 nan 0.000 0.428 7 L N 3.169 124.105 121.223 -0.479 0.000 2.395 7 L HA 0.243 4.583 4.340 0.000 0.000 0.269 7 L C -1.357 175.146 176.870 -0.611 0.000 1.133 7 L CA -1.281 53.124 54.840 -0.724 0.000 0.812 7 L CB 0.674 42.082 42.059 -1.085 0.000 1.125 7 L HN 0.289 nan 8.230 nan 0.000 0.452 8 P HA 0.074 nan 4.420 nan 0.000 0.245 8 P C -1.610 175.542 177.300 -0.248 0.000 1.212 8 P CA 0.553 63.443 63.100 -0.350 0.000 0.774 8 P CB -0.018 31.595 31.700 -0.146 0.000 0.999 9 Y N -3.129 117.081 120.300 -0.151 0.000 2.725 9 Y HA 0.501 5.051 4.550 0.000 0.000 0.333 9 Y C -0.711 175.052 175.900 -0.229 0.000 1.242 9 Y CA -1.959 56.057 58.100 -0.141 0.000 1.059 9 Y CB 0.215 38.623 38.460 -0.087 0.000 1.306 9 Y HN -0.283 nan 8.280 nan 0.000 0.454 10 D N -0.329 120.096 120.400 0.042 0.000 2.312 10 D HA 0.066 4.706 4.640 0.000 0.000 0.248 10 D C 0.314 176.628 176.300 0.023 0.000 1.086 10 D CA -0.486 53.441 54.000 -0.122 0.000 0.948 10 D CB 0.736 41.490 40.800 -0.078 0.000 1.162 10 D HN 0.667 nan 8.370 nan 0.000 0.446 11 Y N 0.502 120.817 120.300 0.025 0.000 2.241 11 Y HA -0.020 4.530 4.550 0.000 0.000 0.286 11 Y C 2.517 178.457 175.900 0.066 0.000 1.166 11 Y CA 1.716 59.840 58.100 0.040 0.000 1.203 11 Y CB -0.618 37.849 38.460 0.012 0.000 0.977 11 Y HN 0.657 nan 8.280 nan 0.000 0.529 12 G N -1.545 107.371 108.800 0.192 0.000 3.189 12 G HA2 0.249 4.209 3.960 0.000 0.000 0.225 12 G HA3 0.249 4.209 3.960 0.000 0.000 0.225 12 G C 1.631 176.575 174.900 0.074 0.000 1.159 12 G CA 0.399 45.571 45.100 0.120 0.000 0.763 12 G HN 0.402 nan 8.290 nan 0.000 0.549 13 A N 0.399 123.261 122.820 0.069 0.000 2.121 13 A HA 0.193 4.513 4.320 0.000 0.000 0.218 13 A C 1.944 179.503 177.584 -0.042 0.000 1.154 13 A CA 0.585 52.624 52.037 0.004 0.000 0.679 13 A CB -0.137 18.858 19.000 -0.009 0.000 0.795 13 A HN 0.380 nan 8.150 nan 0.000 0.458 14 L N -0.132 121.078 121.223 -0.021 0.000 2.628 14 L HA 0.137 4.477 4.340 0.000 0.000 0.229 14 L C 0.111 177.030 176.870 0.082 0.000 1.137 14 L CA -0.318 54.531 54.840 0.014 0.000 0.909 14 L CB -0.191 41.867 42.059 -0.002 0.000 1.137 14 L HN 0.326 nan 8.230 nan 0.000 0.470 15 E N 2.247 122.466 120.200 0.032 0.000 2.404 15 E HA 0.041 4.391 4.350 0.000 0.000 0.261 15 E C -1.424 175.087 176.600 -0.149 0.000 1.074 15 E CA -1.149 55.234 56.400 -0.027 0.000 0.917 15 E CB 0.732 30.425 29.700 -0.012 0.000 0.965 15 E HN 0.022 nan 8.360 nan 0.000 0.433 16 P HA -0.008 nan 4.420 nan 0.000 0.257 16 P C 0.529 177.722 177.300 -0.179 0.000 1.281 16 P CA 0.545 63.511 63.100 -0.223 0.000 0.826 16 P CB 0.276 31.856 31.700 -0.200 0.000 1.237 17 H N 0.735 119.876 119.070 0.118 0.000 2.353 17 H HA 0.112 4.668 4.556 0.000 0.000 0.300 17 H C 1.036 176.532 175.328 0.280 0.000 1.090 17 H CA 0.946 57.105 56.048 0.184 0.000 1.327 17 H CB 0.133 29.963 29.762 0.112 0.000 1.383 17 H HN 0.235 nan 8.280 nan 0.000 0.508 18 I N 2.716 123.468 120.570 0.304 0.000 2.497 18 I HA 0.043 4.213 4.170 0.000 0.000 0.284 18 I C -0.406 175.827 176.117 0.193 0.000 1.060 18 I CA -1.000 60.489 61.300 0.315 0.000 1.071 18 I CB 1.722 39.930 38.000 0.346 0.000 1.216 18 I HN 0.107 nan 8.210 nan 0.000 0.442 19 N N 5.073 123.855 118.700 0.137 0.000 2.371 19 N HA 0.195 4.935 4.740 0.000 0.000 0.243 19 N C 1.010 176.584 175.510 0.106 0.000 1.287 19 N CA 0.056 53.156 53.050 0.082 0.000 0.911 19 N CB 0.930 39.432 38.487 0.025 0.000 1.142 19 N HN 0.639 nan 8.380 nan 0.000 0.451 20 A N 0.337 123.209 122.820 0.086 0.000 1.940 20 A HA -0.279 4.041 4.320 0.000 0.000 0.219 20 A C 2.084 179.696 177.584 0.046 0.000 1.176 20 A CA 1.862 53.959 52.037 0.100 0.000 0.631 20 A CB -1.112 17.946 19.000 0.096 0.000 0.814 20 A HN 0.891 nan 8.150 nan 0.000 0.446 21 Q N -0.467 119.349 119.800 0.028 0.000 2.084 21 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 21 Q C 1.974 177.982 176.000 0.013 0.000 0.978 21 Q CA 1.753 57.555 55.803 -0.002 0.000 0.844 21 Q CB -0.241 28.499 28.738 0.005 0.000 0.898 21 Q HN 0.739 nan 8.270 nan 0.000 0.426 22 I N 0.080 120.694 120.570 0.072 0.000 2.179 22 I HA -0.299 3.871 4.170 0.000 0.000 0.242 22 I C 2.332 178.570 176.117 0.203 0.000 1.088 22 I CA 0.789 62.170 61.300 0.135 0.000 1.357 22 I CB -0.241 37.863 38.000 0.174 0.000 1.051 22 I HN 0.350 nan 8.210 nan 0.000 0.409 23 M N -0.059 119.659 119.600 0.197 0.000 2.108 23 M HA -0.266 4.214 4.480 0.000 0.000 0.261 23 M C 2.307 178.553 176.300 -0.090 0.000 1.066 23 M CA 1.765 57.198 55.300 0.222 0.000 1.107 23 M CB -1.274 31.492 32.600 0.278 0.000 1.356 23 M HN 0.340 nan 8.290 nan 0.000 0.406 24 Q N 0.283 119.819 119.800 -0.439 0.000 2.050 24 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 24 Q C 2.143 177.924 176.000 -0.365 0.000 0.980 24 Q CA 1.275 56.496 55.803 -0.970 0.000 0.840 24 Q CB 0.017 28.317 28.738 -0.731 0.000 0.898 24 Q HN 0.473 nan 8.270 nan 0.000 0.424 25 L N -0.748 120.404 121.223 -0.118 0.000 2.027 25 L HA -0.204 4.136 4.340 0.000 0.000 0.206 25 L C 2.528 179.489 176.870 0.152 0.000 1.074 25 L CA 1.587 56.416 54.840 -0.017 0.000 0.745 25 L CB -0.655 41.431 42.059 0.044 0.000 0.898 25 L HN 0.438 nan 8.230 nan 0.000 0.433 26 H N -1.481 117.705 119.070 0.194 0.000 2.352 26 H HA -0.249 4.307 4.556 0.000 0.000 0.299 26 H C 2.410 177.989 175.328 0.417 0.000 1.097 26 H CA 1.815 58.072 56.048 0.348 0.000 1.311 26 H CB 0.238 30.325 29.762 0.541 0.000 1.377 26 H HN 0.365 nan 8.280 nan 0.000 0.504 27 H N -0.441 118.775 119.070 0.243 0.000 2.306 27 H HA -0.061 4.495 4.556 0.000 0.000 0.307 27 H C 2.454 177.826 175.328 0.074 0.000 1.061 27 H CA 1.486 57.601 56.048 0.112 0.000 1.359 27 H CB 0.016 29.660 29.762 -0.196 0.000 1.407 27 H HN 0.426 nan 8.280 nan 0.000 0.517 28 S N -0.057 115.612 115.700 -0.052 0.000 2.481 28 S HA 0.010 4.480 4.470 0.000 0.000 0.231 28 S C 1.680 176.183 174.600 -0.162 0.000 0.996 28 S CA 0.429 58.547 58.200 -0.136 0.000 0.942 28 S CB 0.213 63.401 63.200 -0.020 0.000 0.768 28 S HN 0.215 nan 8.310 nan 0.000 0.520 29 K N 0.509 120.807 120.400 -0.170 0.000 2.313 29 K HA 0.274 4.594 4.320 0.000 0.000 0.215 29 K C 2.096 178.478 176.600 -0.364 0.000 1.109 29 K CA 0.793 56.911 56.287 -0.283 0.000 0.895 29 K CB -0.961 31.308 32.500 -0.385 0.000 1.234 29 K HN 0.405 nan 8.250 nan 0.000 0.463 30 H N 0.321 119.268 119.070 -0.204 0.000 2.299 30 H HA -0.079 4.478 4.556 0.000 0.000 0.302 30 H C 2.175 177.220 175.328 -0.471 0.000 1.078 30 H CA 1.681 57.484 56.048 -0.408 0.000 1.323 30 H CB -0.303 29.179 29.762 -0.468 0.000 1.381 30 H HN 0.426 nan 8.280 nan 0.000 0.498 31 H N 0.404 119.390 119.070 -0.140 0.000 2.387 31 H HA -0.058 4.498 4.556 0.000 0.000 0.299 31 H C 2.245 177.543 175.328 -0.050 0.000 1.090 31 H CA 0.808 56.848 56.048 -0.012 0.000 1.332 31 H CB 0.278 30.183 29.762 0.237 0.000 1.386 31 H HN 0.337 nan 8.280 nan 0.000 0.516 32 A N 1.069 123.847 122.820 -0.070 0.000 1.908 32 A HA -0.179 4.141 4.320 0.000 0.000 0.218 32 A C 2.581 180.098 177.584 -0.113 0.000 1.181 32 A CA 1.558 53.507 52.037 -0.147 0.000 0.627 32 A CB -1.142 17.748 19.000 -0.183 0.000 0.818 32 A HN 0.607 nan 8.150 nan 0.000 0.445 33 A N -1.053 121.652 122.820 -0.191 0.000 1.883 33 A HA -0.141 4.179 4.320 0.000 0.000 0.217 33 A C 2.104 179.634 177.584 -0.089 0.000 1.186 33 A CA 1.589 53.512 52.037 -0.190 0.000 0.624 33 A CB -1.006 17.809 19.000 -0.308 0.000 0.822 33 A HN 0.661 nan 8.150 nan 0.000 0.444 34 Y N -0.327 119.987 120.300 0.022 0.000 2.128 34 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 34 Y C 2.616 178.519 175.900 0.004 0.000 1.154 34 Y CA 1.068 59.178 58.100 0.016 0.000 1.149 34 Y CB -0.491 37.966 38.460 -0.005 0.000 0.976 34 Y HN 0.128 nan 8.280 nan 0.000 0.505 35 V N 0.634 120.634 119.914 0.143 0.000 2.295 35 V HA -0.321 3.799 4.120 0.000 0.000 0.246 35 V C 1.852 177.928 176.094 -0.029 0.000 1.049 35 V CA 2.032 64.297 62.300 -0.058 0.000 1.024 35 V CB -0.601 31.136 31.823 -0.144 0.000 0.648 35 V HN 0.495 nan 8.190 nan 0.000 0.447 36 N N 0.780 119.474 118.700 -0.009 0.000 2.084 36 N HA -0.155 4.585 4.740 0.000 0.000 0.190 36 N C 1.665 177.197 175.510 0.038 0.000 1.030 36 N CA 1.847 54.899 53.050 0.003 0.000 0.849 36 N CB -0.669 37.810 38.487 -0.013 0.000 1.012 36 N HN 0.628 nan 8.380 nan 0.000 0.423 37 N N 0.356 119.096 118.700 0.067 0.000 2.270 37 N HA -0.071 4.669 4.740 0.000 0.000 0.181 37 N C 1.658 177.230 175.510 0.104 0.000 1.016 37 N CA 0.164 53.275 53.050 0.102 0.000 0.870 37 N CB -0.006 38.577 38.487 0.161 0.000 0.979 37 N HN 0.051 nan 8.380 nan 0.000 0.431 38 L N 1.516 122.789 121.223 0.083 0.000 2.027 38 L HA -0.065 4.275 4.340 0.000 0.000 0.206 38 L C 1.565 178.487 176.870 0.086 0.000 1.074 38 L CA 1.660 56.532 54.840 0.053 0.000 0.745 38 L CB -0.620 41.407 42.059 -0.053 0.000 0.898 38 L HN 0.129 nan 8.230 nan 0.000 0.433 39 N N -0.421 118.334 118.700 0.092 0.000 2.120 39 N HA -0.158 4.582 4.740 0.000 0.000 0.188 39 N C 1.890 177.453 175.510 0.089 0.000 1.024 39 N CA 1.765 54.882 53.050 0.112 0.000 0.852 39 N CB -0.470 38.059 38.487 0.071 0.000 1.003 39 N HN 0.298 nan 8.380 nan 0.000 0.424 40 V N 1.129 121.088 119.914 0.075 0.000 2.343 40 V HA -0.181 3.939 4.120 0.000 0.000 0.247 40 V C 2.186 178.333 176.094 0.089 0.000 1.051 40 V CA 1.718 64.061 62.300 0.071 0.000 1.036 40 V CB -0.874 30.987 31.823 0.063 0.000 0.654 40 V HN 0.347 nan 8.190 nan 0.000 0.451 41 T N -0.720 113.897 114.554 0.105 0.000 2.821 41 T HA -0.167 4.183 4.350 0.000 0.000 0.267 41 T C 1.825 176.620 174.700 0.157 0.000 1.046 41 T CA 1.404 63.582 62.100 0.129 0.000 1.139 41 T CB -0.174 68.774 68.868 0.133 0.000 0.871 41 T HN 0.552 nan 8.240 nan 0.000 0.454 42 E N 0.506 120.789 120.200 0.139 0.000 2.106 42 E HA -0.163 4.187 4.350 0.000 0.000 0.192 42 E C 2.310 179.000 176.600 0.150 0.000 0.984 42 E CA 1.058 57.547 56.400 0.148 0.000 0.806 42 E CB -0.037 29.746 29.700 0.139 0.000 0.750 42 E HN 0.475 nan 8.360 nan 0.000 0.458 43 E N 1.810 122.077 120.200 0.113 0.000 2.058 43 E HA -0.217 4.133 4.350 0.000 0.000 0.194 43 E C 1.642 178.296 176.600 0.091 0.000 0.997 43 E CA 1.714 58.166 56.400 0.086 0.000 0.801 43 E CB -0.042 29.695 29.700 0.063 0.000 0.746 43 E HN 0.051 nan 8.360 nan 0.000 0.450 44 K N -1.097 119.361 120.400 0.098 0.000 2.097 44 K HA -0.142 4.178 4.320 0.000 0.000 0.205 44 K C 2.170 178.816 176.600 0.077 0.000 1.050 44 K CA 1.237 57.568 56.287 0.073 0.000 0.938 44 K CB -0.356 32.183 32.500 0.065 0.000 0.718 44 K HN 0.198 nan 8.250 nan 0.000 0.442 45 Y N 1.959 122.280 120.300 0.036 0.000 2.293 45 Y HA -0.238 4.312 4.550 0.000 0.000 0.291 45 Y C 2.543 178.460 175.900 0.029 0.000 1.137 45 Y CA 1.483 59.603 58.100 0.034 0.000 1.202 45 Y CB -0.031 38.453 38.460 0.040 0.000 0.990 45 Y HN 0.048 nan 8.280 nan 0.000 0.537 46 Q N 0.498 120.431 119.800 0.223 0.000 2.119 46 Q HA -0.163 4.177 4.340 0.000 0.000 0.201 46 Q C 1.889 177.930 176.000 0.068 0.000 0.972 46 Q CA 1.988 57.879 55.803 0.147 0.000 0.847 46 Q CB -0.175 28.625 28.738 0.104 0.000 0.903 46 Q HN 0.389 nan 8.270 nan 0.000 0.433 47 E N -0.086 120.137 120.200 0.039 0.000 2.072 47 E HA -0.114 4.236 4.350 0.000 0.000 0.191 47 E C 1.890 178.473 176.600 -0.028 0.000 0.985 47 E CA 1.163 57.568 56.400 0.007 0.000 0.801 47 E CB -0.481 29.222 29.700 0.005 0.000 0.750 47 E HN 0.466 nan 8.360 nan 0.000 0.452 48 A N 1.372 124.144 122.820 -0.079 0.000 1.902 48 A HA -0.157 4.163 4.320 0.000 0.000 0.217 48 A C 2.247 179.752 177.584 -0.132 0.000 1.181 48 A CA 1.208 53.157 52.037 -0.147 0.000 0.623 48 A CB -0.569 18.256 19.000 -0.291 0.000 0.818 48 A HN 0.218 nan 8.150 nan 0.000 0.443 49 L N -0.385 120.774 121.223 -0.107 0.000 2.093 49 L HA -0.003 4.337 4.340 0.000 0.000 0.208 49 L C 2.631 179.506 176.870 0.007 0.000 1.085 49 L CA 2.016 56.846 54.840 -0.016 0.000 0.755 49 L CB -0.690 41.440 42.059 0.118 0.000 0.904 49 L HN 0.334 nan 8.230 nan 0.000 0.435 50 A N -1.090 121.736 122.820 0.010 0.000 2.014 50 A HA -0.142 4.178 4.320 0.000 0.000 0.218 50 A C 2.121 179.705 177.584 -0.000 0.000 1.163 50 A CA 1.384 53.428 52.037 0.011 0.000 0.652 50 A CB -0.370 18.639 19.000 0.015 0.000 0.808 50 A HN 0.490 nan 8.150 nan 0.000 0.449 51 K N -1.280 119.112 120.400 -0.014 0.000 2.374 51 K HA 0.242 4.562 4.320 0.000 0.000 0.196 51 K C 0.918 177.506 176.600 -0.020 0.000 1.023 51 K CA 0.410 56.687 56.287 -0.016 0.000 1.103 51 K CB 0.132 32.619 32.500 -0.021 0.000 0.848 51 K HN 0.565 nan 8.250 nan 0.000 0.528 52 G N 2.820 111.607 108.800 -0.022 0.000 2.179 52 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 52 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 52 G C -0.330 174.549 174.900 -0.034 0.000 1.010 52 G CA 0.372 45.459 45.100 -0.021 0.000 0.736 52 G HN 0.383 nan 8.290 nan 0.000 0.513 53 D N 0.460 120.826 120.400 -0.055 0.000 2.435 53 D HA 0.389 5.029 4.640 0.000 0.000 0.230 53 D C 1.680 177.928 176.300 -0.086 0.000 1.215 53 D CA 0.006 53.968 54.000 -0.064 0.000 0.947 53 D CB 0.666 41.423 40.800 -0.071 0.000 1.048 53 D HN 0.057 nan 8.370 nan 0.000 0.512 54 V N 3.120 123.001 119.914 -0.055 0.000 2.427 54 V HA -0.206 3.914 4.120 0.000 0.000 0.248 54 V C 2.456 178.521 176.094 -0.048 0.000 1.051 54 V CA 1.644 63.916 62.300 -0.048 0.000 1.048 54 V CB -0.572 31.241 31.823 -0.017 0.000 0.666 54 V HN 0.515 nan 8.190 nan 0.000 0.456 55 T N 0.514 115.044 114.554 -0.040 0.000 2.708 55 T HA -0.167 4.183 4.350 0.000 0.000 0.266 55 T C 2.095 176.768 174.700 -0.046 0.000 1.037 55 T CA 1.742 63.824 62.100 -0.031 0.000 1.146 55 T CB -0.397 68.458 68.868 -0.022 0.000 0.865 55 T HN 0.578 nan 8.240 nan 0.000 0.435 56 A N 1.255 124.032 122.820 -0.073 0.000 1.902 56 A HA -0.173 4.147 4.320 0.000 0.000 0.217 56 A C 2.267 179.761 177.584 -0.149 0.000 1.181 56 A CA 1.614 53.595 52.037 -0.094 0.000 0.623 56 A CB -0.660 18.275 19.000 -0.108 0.000 0.818 56 A HN 0.566 nan 8.150 nan 0.000 0.443 57 Q N -0.534 119.119 119.800 -0.245 0.000 2.061 57 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 57 Q C 2.030 178.008 176.000 -0.037 0.000 0.984 57 Q CA 1.684 57.254 55.803 -0.389 0.000 0.846 57 Q CB -0.341 28.158 28.738 -0.398 0.000 0.902 57 Q HN 0.748 nan 8.270 nan 0.000 0.421 58 I N 0.435 121.003 120.570 -0.002 0.000 2.315 58 I HA -0.217 3.953 4.170 0.000 0.000 0.248 58 I C 2.335 178.482 176.117 0.051 0.000 1.117 58 I CA 0.732 62.062 61.300 0.051 0.000 1.404 58 I CB -0.336 37.683 38.000 0.032 0.000 1.071 58 I HN 0.149 nan 8.210 nan 0.000 0.419 59 A N 0.780 123.614 122.820 0.023 0.000 2.015 59 A HA -0.094 4.226 4.320 0.000 0.000 0.219 59 A C 2.206 179.823 177.584 0.055 0.000 1.163 59 A CA 1.229 53.283 52.037 0.029 0.000 0.646 59 A CB -0.627 18.378 19.000 0.010 0.000 0.806 59 A HN 0.420 nan 8.150 nan 0.000 0.448 60 L N -0.812 120.457 121.223 0.076 0.000 2.492 60 L HA -0.101 4.239 4.340 0.000 0.000 0.223 60 L C 2.533 179.507 176.870 0.174 0.000 1.132 60 L CA 0.334 55.253 54.840 0.132 0.000 0.850 60 L CB -0.403 41.762 42.059 0.175 0.000 0.966 60 L HN 0.475 nan 8.230 nan 0.000 0.454 61 Q N 0.402 120.301 119.800 0.165 0.000 2.077 61 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 61 Q C -0.362 175.709 176.000 0.119 0.000 0.989 61 Q CA 1.695 57.586 55.803 0.145 0.000 0.853 61 Q CB -1.090 27.721 28.738 0.120 0.000 0.907 61 Q HN 0.439 nan 8.270 nan 0.000 0.418 62 P HA -0.162 nan 4.420 nan 0.000 0.215 62 P C 0.871 178.263 177.300 0.154 0.000 1.153 62 P CA 1.874 65.038 63.100 0.107 0.000 0.853 62 P CB -0.085 31.655 31.700 0.067 0.000 0.788 63 A N -0.973 121.936 122.820 0.148 0.000 1.930 63 A HA -0.144 4.176 4.320 0.000 0.000 0.217 63 A C 2.162 179.868 177.584 0.202 0.000 1.175 63 A CA 1.269 53.422 52.037 0.193 0.000 0.627 63 A CB -1.592 17.500 19.000 0.154 0.000 0.815 63 A HN 0.155 nan 8.150 nan 0.000 0.443 64 L N -0.253 121.061 121.223 0.152 0.000 2.056 64 L HA -0.085 4.255 4.340 0.000 0.000 0.207 64 L C 2.362 179.278 176.870 0.076 0.000 1.078 64 L CA 2.461 57.361 54.840 0.100 0.000 0.749 64 L CB -0.314 41.781 42.059 0.060 0.000 0.901 64 L HN 0.435 nan 8.230 nan 0.000 0.433 65 K N -1.260 119.200 120.400 0.099 0.000 2.057 65 K HA -0.232 4.088 4.320 0.000 0.000 0.206 65 K C 2.144 178.809 176.600 0.109 0.000 1.050 65 K CA 1.774 58.108 56.287 0.078 0.000 0.935 65 K CB -0.370 32.184 32.500 0.091 0.000 0.715 65 K HN 0.329 nan 8.250 nan 0.000 0.439 66 F N 1.501 121.476 119.950 0.042 0.000 2.084 66 F HA -0.134 4.393 4.527 0.000 0.000 0.296 66 F C 1.469 177.266 175.800 -0.005 0.000 1.111 66 F CA 2.016 60.051 58.000 0.058 0.000 1.224 66 F CB -0.116 38.963 39.000 0.131 0.000 0.991 66 F HN 0.132 nan 8.300 nan 0.000 0.471 67 N N -0.278 118.469 118.700 0.078 0.000 2.250 67 N HA 0.003 4.743 4.740 0.000 0.000 0.181 67 N C 1.990 177.453 175.510 -0.077 0.000 1.017 67 N CA 0.922 53.974 53.050 0.003 0.000 0.866 67 N CB -0.586 38.023 38.487 0.203 0.000 0.985 67 N HN 0.386 nan 8.380 nan 0.000 0.429 68 G N 0.213 108.980 108.800 -0.054 0.000 2.402 68 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 68 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 68 G C 1.559 176.377 174.900 -0.137 0.000 1.162 68 G CA 0.853 45.902 45.100 -0.086 0.000 0.777 68 G HN 0.378 nan 8.290 nan 0.000 0.539 69 G N 0.839 109.529 108.800 -0.183 0.000 2.418 69 G HA2 0.056 4.016 3.960 0.000 0.000 0.217 69 G HA3 0.056 4.016 3.960 0.000 0.000 0.217 69 G C 1.789 176.458 174.900 -0.385 0.000 1.158 69 G CA 1.363 46.308 45.100 -0.259 0.000 0.771 69 G HN 0.579 nan 8.290 nan 0.000 0.545 70 G N 0.055 108.516 108.800 -0.564 0.000 2.440 70 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 70 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 70 G C 1.619 176.336 174.900 -0.305 0.000 1.154 70 G CA 1.492 46.094 45.100 -0.829 0.000 0.767 70 G HN 0.553 nan 8.290 nan 0.000 0.552 71 H N 0.808 119.741 119.070 -0.228 0.000 2.321 71 H HA 0.072 4.628 4.556 -0.000 0.000 0.300 71 H C 2.528 177.807 175.328 -0.081 0.000 1.087 71 H CA 1.522 57.562 56.048 -0.013 0.000 1.319 71 H CB -0.310 29.468 29.762 0.027 0.000 1.379 71 H HN 0.339 nan 8.280 nan 0.000 0.501 72 I N 0.256 120.662 120.570 -0.274 0.000 2.127 72 I HA -0.319 3.851 4.170 0.000 0.000 0.241 72 I C 2.060 177.954 176.117 -0.372 0.000 1.075 72 I CA 1.389 62.486 61.300 -0.338 0.000 1.334 72 I CB -0.349 37.483 38.000 -0.281 0.000 1.040 72 I HN 0.329 nan 8.210 nan 0.000 0.405 73 N N 0.331 118.737 118.700 -0.488 0.000 2.084 73 N HA -0.202 4.538 4.740 0.000 0.000 0.190 73 N C 1.847 176.928 175.510 -0.715 0.000 1.030 73 N CA 1.669 54.262 53.050 -0.761 0.000 0.849 73 N CB -0.725 36.908 38.487 -1.423 0.000 1.012 73 N HN 0.479 nan 8.380 nan 0.000 0.423 74 H N 0.069 118.792 119.070 -0.578 0.000 2.428 74 H HA 0.160 4.716 4.556 -0.000 0.000 0.296 74 H C 2.142 177.047 175.328 -0.705 0.000 1.062 74 H CA 1.229 56.835 56.048 -0.735 0.000 1.350 74 H CB -0.036 29.127 29.762 -0.998 0.000 1.403 74 H HN 0.108 nan 8.280 nan 0.000 0.533 75 S N 0.040 115.601 115.700 -0.230 0.000 2.370 75 S HA -0.131 4.339 4.470 0.000 0.000 0.226 75 S C 2.157 176.767 174.600 0.017 0.000 1.033 75 S CA 1.243 59.478 58.200 0.059 0.000 1.011 75 S CB -0.170 62.988 63.200 -0.070 0.000 0.852 75 S HN 0.311 nan 8.310 nan 0.000 0.457 76 I N 0.176 120.712 120.570 -0.058 0.000 2.286 76 I HA -0.137 4.033 4.170 0.000 0.000 0.245 76 I C 2.125 178.293 176.117 0.085 0.000 1.104 76 I CA 0.967 62.294 61.300 0.044 0.000 1.397 76 I CB -0.358 37.706 38.000 0.106 0.000 1.072 76 I HN 0.191 nan 8.210 nan 0.000 0.417 77 F N 1.360 121.182 119.950 -0.214 0.000 2.065 77 F HA -0.270 4.257 4.527 0.000 0.000 0.298 77 F C 2.149 177.923 175.800 -0.044 0.000 1.112 77 F CA 1.537 59.407 58.000 -0.216 0.000 1.212 77 F CB -0.817 37.938 39.000 -0.408 0.000 0.975 77 F HN 0.060 nan 8.300 nan 0.000 0.476 78 W N 0.137 121.521 121.300 0.140 0.000 2.342 78 W HA -0.263 4.397 4.660 -0.000 0.000 0.297 78 W C 2.682 179.237 176.519 0.060 0.000 1.213 78 W CA 1.322 58.705 57.345 0.064 0.000 1.251 78 W CB -1.257 28.272 29.460 0.115 0.000 1.136 78 W HN 0.128 nan 8.180 nan 0.000 0.526 79 T N -2.741 111.964 114.554 0.251 0.000 2.995 79 T HA -0.094 4.256 4.350 0.000 0.000 0.269 79 T C 1.146 175.899 174.700 0.088 0.000 1.091 79 T CA 1.302 63.503 62.100 0.168 0.000 1.128 79 T CB -0.756 68.191 68.868 0.132 0.000 0.891 79 T HN 0.270 nan 8.240 nan 0.000 0.492 80 N N 0.430 119.143 118.700 0.020 0.000 2.550 80 N HA 0.201 4.941 4.740 0.000 0.000 0.186 80 N C -0.185 175.221 175.510 -0.174 0.000 1.110 80 N CA 0.108 53.112 53.050 -0.077 0.000 0.912 80 N CB -0.088 38.352 38.487 -0.078 0.000 0.968 80 N HN 0.434 nan 8.380 nan 0.000 0.448 81 L N -0.642 120.506 121.223 -0.125 0.000 2.333 81 L HA 0.543 4.883 4.340 0.000 0.000 0.269 81 L C -0.246 176.549 176.870 -0.126 0.000 1.010 81 L CA -0.706 54.026 54.840 -0.181 0.000 0.818 81 L CB 2.039 43.957 42.059 -0.236 0.000 1.306 81 L HN -0.227 nan 8.230 nan 0.000 0.430 82 S N 0.618 116.180 115.700 -0.229 0.000 2.548 82 S HA 0.419 4.889 4.470 0.000 0.000 0.278 82 S C -2.314 172.147 174.600 -0.230 0.000 1.150 82 S CA -0.912 57.154 58.200 -0.224 0.000 0.907 82 S CB 1.928 65.092 63.200 -0.060 0.000 1.108 82 S HN 0.414 nan 8.310 nan 0.000 0.459 83 P HA -0.067 nan 4.420 nan 0.000 0.221 83 P C 0.132 177.405 177.300 -0.045 0.000 1.145 83 P CA 1.045 64.062 63.100 -0.138 0.000 0.795 83 P CB -0.301 31.331 31.700 -0.113 0.000 0.775 84 N N -0.529 118.152 118.700 -0.032 0.000 2.610 84 N HA 0.191 4.931 4.740 0.000 0.000 0.309 84 N C 0.615 176.133 175.510 0.014 0.000 1.536 84 N CA -0.299 52.754 53.050 0.006 0.000 0.954 84 N CB 0.709 39.208 38.487 0.020 0.000 1.310 84 N HN -0.031 nan 8.380 nan 0.000 0.502 85 G N -0.325 108.469 108.800 -0.010 0.000 2.695 85 G HA2 0.696 4.656 3.960 0.000 0.000 0.213 85 G HA3 0.696 4.656 3.960 0.000 0.000 0.213 85 G C 0.296 175.229 174.900 0.055 0.000 1.406 85 G CA -0.035 45.068 45.100 0.004 0.000 1.049 85 G HN 0.492 nan 8.290 nan 0.000 0.573 86 G N -2.683 106.176 108.800 0.098 0.000 2.728 86 G HA2 0.501 4.461 3.960 0.000 0.000 0.294 86 G HA3 0.501 4.461 3.960 0.000 0.000 0.294 86 G C 0.838 175.940 174.900 0.337 0.000 1.342 86 G CA 0.473 45.695 45.100 0.203 0.000 0.866 86 G HN 2.782 nan 8.290 nan 0.000 0.534 87 G N -1.014 107.941 108.800 0.259 0.000 2.542 87 G HA2 0.241 4.201 3.960 0.000 0.000 0.235 87 G HA3 0.241 4.201 3.960 0.000 0.000 0.235 87 G C -0.179 174.708 174.900 -0.021 0.000 1.286 87 G CA 0.998 46.166 45.100 0.112 0.000 0.904 87 G HN 1.671 nan 8.290 nan 0.000 0.577 88 E N 1.004 120.969 120.200 -0.391 0.000 2.336 88 E HA 0.584 4.934 4.350 0.000 0.000 0.267 88 E C -2.402 173.584 176.600 -1.025 0.000 0.906 88 E CA -1.654 54.106 56.400 -1.068 0.000 0.781 88 E CB 2.655 31.694 29.700 -1.101 0.000 1.261 88 E HN 0.510 nan 8.360 nan 0.000 0.436 89 P HA 0.151 nan 4.420 nan 0.000 0.276 89 P C -1.166 175.852 177.300 -0.470 0.000 1.261 89 P CA -0.369 62.264 63.100 -0.778 0.000 0.800 89 P CB 1.038 32.245 31.700 -0.821 0.000 1.066 90 K N -1.154 119.092 120.400 -0.255 0.000 2.409 90 K HA 0.702 5.022 4.320 0.000 0.000 0.252 90 K C 0.282 176.812 176.600 -0.117 0.000 1.036 90 K CA -0.679 55.500 56.287 -0.180 0.000 0.871 90 K CB 0.825 33.250 32.500 -0.125 0.000 1.374 90 K HN 0.668 nan 8.250 nan 0.000 0.459 91 G N 0.947 109.696 108.800 -0.085 0.000 2.539 91 G HA2 -0.318 3.642 3.960 0.000 0.000 0.256 91 G HA3 -0.318 3.642 3.960 0.000 0.000 0.256 91 G C 0.565 175.436 174.900 -0.048 0.000 1.233 91 G CA 0.451 45.524 45.100 -0.045 0.000 0.936 91 G HN 0.778 nan 8.290 nan 0.000 0.571 92 E N -0.432 119.769 120.200 0.001 0.000 2.118 92 E HA -0.097 4.253 4.350 0.000 0.000 0.195 92 E C 2.665 179.189 176.600 -0.127 0.000 0.992 92 E CA 1.195 57.611 56.400 0.026 0.000 0.804 92 E CB -0.067 29.747 29.700 0.190 0.000 0.741 92 E HN 0.412 nan 8.360 nan 0.000 0.458 93 L N 0.742 121.827 121.223 -0.231 0.000 2.012 93 L HA -0.211 4.129 4.340 0.000 0.000 0.210 93 L C 2.509 179.181 176.870 -0.330 0.000 1.073 93 L CA 0.886 55.441 54.840 -0.475 0.000 0.748 93 L CB -0.158 41.721 42.059 -0.300 0.000 0.891 93 L HN 0.212 nan 8.230 nan 0.000 0.431 94 L N 0.003 121.076 121.223 -0.250 0.000 2.131 94 L HA -0.224 4.116 4.340 0.000 0.000 0.210 94 L C 2.268 179.054 176.870 -0.139 0.000 1.092 94 L CA 1.722 56.425 54.840 -0.228 0.000 0.759 94 L CB -0.499 41.415 42.059 -0.241 0.000 0.903 94 L HN 0.279 nan 8.230 nan 0.000 0.435 95 E N -0.443 119.689 120.200 -0.112 0.000 2.047 95 E HA -0.176 4.174 4.350 0.000 0.000 0.191 95 E C 2.209 178.784 176.600 -0.043 0.000 0.987 95 E CA 1.085 57.451 56.400 -0.057 0.000 0.799 95 E CB -0.337 29.347 29.700 -0.027 0.000 0.752 95 E HN 0.637 nan 8.360 nan 0.000 0.449 96 A N 1.382 124.156 122.820 -0.077 0.000 1.908 96 A HA -0.191 4.129 4.320 0.000 0.000 0.218 96 A C 2.187 179.765 177.584 -0.011 0.000 1.181 96 A CA 1.139 53.154 52.037 -0.038 0.000 0.627 96 A CB -0.648 18.277 19.000 -0.126 0.000 0.818 96 A HN 0.143 nan 8.150 nan 0.000 0.445 97 I N -0.623 119.923 120.570 -0.041 0.000 2.179 97 I HA -0.294 3.876 4.170 0.000 0.000 0.242 97 I C 2.478 178.696 176.117 0.168 0.000 1.088 97 I CA 1.838 63.189 61.300 0.085 0.000 1.357 97 I CB -0.352 37.584 38.000 -0.107 0.000 1.051 97 I HN 0.312 nan 8.210 nan 0.000 0.409 98 K N 0.224 120.666 120.400 0.070 0.000 2.097 98 K HA -0.195 4.126 4.320 0.000 0.000 0.206 98 K C 2.303 178.927 176.600 0.040 0.000 1.049 98 K CA 1.023 57.351 56.287 0.069 0.000 0.933 98 K CB -0.236 32.281 32.500 0.028 0.000 0.717 98 K HN 0.203 nan 8.250 nan 0.000 0.442 99 R N 1.295 121.801 120.500 0.009 0.000 2.075 99 R HA -0.148 4.192 4.340 0.000 0.000 0.232 99 R C 0.850 177.099 176.300 -0.084 0.000 1.126 99 R CA 1.818 57.907 56.100 -0.019 0.000 0.963 99 R CB -0.083 30.216 30.300 -0.003 0.000 0.858 99 R HN 0.188 nan 8.270 nan 0.000 0.435 100 D N -0.911 119.387 120.400 -0.170 0.000 2.271 100 D HA -0.024 4.616 4.640 0.000 0.000 0.206 100 D C 0.696 176.549 176.300 -0.745 0.000 0.967 100 D CA 0.841 54.538 54.000 -0.504 0.000 0.867 100 D CB 0.161 40.518 40.800 -0.738 0.000 0.960 100 D HN 0.251 nan 8.370 nan 0.000 0.509 101 F N -0.901 119.058 119.950 0.015 0.000 2.724 101 F HA 0.340 4.867 4.527 -0.000 0.000 0.310 101 F C 1.811 177.629 175.800 0.029 0.000 1.107 101 F CA -0.029 57.996 58.000 0.041 0.000 1.218 101 F CB 1.137 40.207 39.000 0.115 0.000 1.042 101 F HN -0.017 nan 8.300 nan 0.000 0.540 102 G N 0.897 109.764 108.800 0.113 0.000 2.900 102 G HA2 -0.283 3.677 3.960 0.000 0.000 0.223 102 G HA3 -0.283 3.677 3.960 0.000 0.000 0.223 102 G C 0.338 175.290 174.900 0.087 0.000 1.293 102 G CA 0.294 45.441 45.100 0.077 0.000 0.792 102 G HN 0.833 nan 8.290 nan 0.000 0.527 103 S N -1.507 114.270 115.700 0.127 0.000 2.611 103 S HA 0.616 5.086 4.470 0.000 0.000 0.268 103 S C 0.261 174.959 174.600 0.162 0.000 1.156 103 S CA 0.409 58.678 58.200 0.115 0.000 0.817 103 S CB 1.040 64.281 63.200 0.068 0.000 1.122 103 S HN 1.329 nan 8.310 nan 0.000 0.466 104 F N 1.554 121.506 119.950 0.004 0.000 2.171 104 F HA 0.006 4.533 4.527 0.000 0.000 0.300 104 F C 1.642 177.434 175.800 -0.013 0.000 1.090 104 F CA 2.135 60.140 58.000 0.009 0.000 1.293 104 F CB -0.602 38.336 39.000 -0.102 0.000 1.013 104 F HN 0.786 nan 8.300 nan 0.000 0.486 105 D N -0.062 120.269 120.400 -0.114 0.000 2.117 105 D HA -0.169 4.471 4.640 0.000 0.000 0.197 105 D C 2.167 178.303 176.300 -0.274 0.000 0.987 105 D CA 1.595 55.441 54.000 -0.256 0.000 0.829 105 D CB -0.020 40.716 40.800 -0.107 0.000 0.961 105 D HN 0.268 nan 8.370 nan 0.000 0.460 106 K N -0.569 119.760 120.400 -0.118 0.000 2.097 106 K HA -0.098 4.222 4.320 0.000 0.000 0.205 106 K C 1.953 178.486 176.600 -0.113 0.000 1.050 106 K CA 0.673 56.918 56.287 -0.070 0.000 0.938 106 K CB -0.238 32.288 32.500 0.043 0.000 0.718 106 K HN 0.164 nan 8.250 nan 0.000 0.442 107 F N 2.793 122.586 119.950 -0.261 0.000 2.069 107 F HA -0.225 4.302 4.527 0.000 0.000 0.298 107 F C 2.145 177.654 175.800 -0.485 0.000 1.113 107 F CA 1.641 59.353 58.000 -0.480 0.000 1.214 107 F CB -0.342 38.344 39.000 -0.523 0.000 0.978 107 F HN -0.172 nan 8.300 nan 0.000 0.474 108 K N 0.308 119.994 120.400 -1.190 0.000 2.063 108 K HA -0.286 4.034 4.320 0.000 0.000 0.208 108 K C 2.234 178.417 176.600 -0.694 0.000 1.048 108 K CA 1.973 57.460 56.287 -1.334 0.000 0.928 108 K CB -0.464 31.116 32.500 -1.533 0.000 0.713 108 K HN 0.535 nan 8.250 nan 0.000 0.442 109 E N 0.182 120.088 120.200 -0.489 0.000 2.077 109 E HA -0.177 4.173 4.350 0.000 0.000 0.193 109 E C 1.807 178.282 176.600 -0.208 0.000 0.989 109 E CA 1.214 57.449 56.400 -0.275 0.000 0.800 109 E CB 0.235 29.819 29.700 -0.194 0.000 0.746 109 E HN 0.149 nan 8.360 nan 0.000 0.452 110 K N 0.319 120.583 120.400 -0.226 0.000 2.025 110 K HA -0.134 4.186 4.320 0.000 0.000 0.207 110 K C 2.162 178.672 176.600 -0.150 0.000 1.049 110 K CA 0.585 56.792 56.287 -0.134 0.000 0.933 110 K CB -0.600 31.864 32.500 -0.061 0.000 0.714 110 K HN 0.187 nan 8.250 nan 0.000 0.438 111 L N 1.614 122.666 121.223 -0.285 0.000 2.056 111 L HA -0.115 4.225 4.340 0.000 0.000 0.207 111 L C 1.991 178.799 176.870 -0.103 0.000 1.078 111 L CA 1.901 56.629 54.840 -0.185 0.000 0.749 111 L CB -1.016 40.872 42.059 -0.285 0.000 0.901 111 L HN 0.139 nan 8.230 nan 0.000 0.433 112 T N -0.099 114.411 114.554 -0.073 0.000 2.708 112 T HA -0.176 4.174 4.350 0.000 0.000 0.266 112 T C 1.914 176.570 174.700 -0.074 0.000 1.037 112 T CA 1.475 63.548 62.100 -0.045 0.000 1.146 112 T CB -0.563 68.304 68.868 -0.001 0.000 0.865 112 T HN 0.511 nan 8.240 nan 0.000 0.435 113 A N 1.443 124.220 122.820 -0.071 0.000 1.908 113 A HA 0.090 4.410 4.320 0.000 0.000 0.218 113 A C 2.630 180.191 177.584 -0.038 0.000 1.181 113 A CA 1.958 53.964 52.037 -0.052 0.000 0.627 113 A CB -1.098 17.876 19.000 -0.043 0.000 0.818 113 A HN 0.521 nan 8.150 nan 0.000 0.445 114 A N -0.752 122.050 122.820 -0.031 0.000 1.930 114 A HA -0.027 4.293 4.320 0.000 0.000 0.217 114 A C 2.433 180.006 177.584 -0.019 0.000 1.175 114 A CA 2.009 54.043 52.037 -0.005 0.000 0.627 114 A CB -0.702 18.313 19.000 0.024 0.000 0.815 114 A HN 0.459 nan 8.150 nan 0.000 0.443 115 S N -0.474 115.191 115.700 -0.058 0.000 2.371 115 S HA -0.084 4.386 4.470 0.000 0.000 0.224 115 S C 1.832 176.380 174.600 -0.087 0.000 1.029 115 S CA 1.318 59.464 58.200 -0.089 0.000 0.978 115 S CB -0.341 62.762 63.200 -0.162 0.000 0.833 115 S HN 0.325 nan 8.310 nan 0.000 0.466 116 V N 1.692 121.552 119.914 -0.089 0.000 2.515 116 V HA -0.058 4.062 4.120 0.000 0.000 0.250 116 V C 2.454 178.517 176.094 -0.051 0.000 1.058 116 V CA 1.711 63.962 62.300 -0.082 0.000 1.064 116 V CB -1.249 30.525 31.823 -0.082 0.000 0.675 116 V HN 0.588 nan 8.190 nan 0.000 0.461 117 G N -0.238 108.539 108.800 -0.037 0.000 2.598 117 G HA2 -0.035 3.925 3.960 0.000 0.000 0.215 117 G HA3 -0.035 3.925 3.960 0.000 0.000 0.215 117 G C 0.692 175.582 174.900 -0.017 0.000 1.131 117 G CA 0.058 45.145 45.100 -0.022 0.000 0.785 117 G HN 0.374 nan 8.290 nan 0.000 0.539 118 V N 1.360 121.261 119.914 -0.020 0.000 2.509 118 V HA -0.007 4.113 4.120 0.000 0.000 0.297 118 V C 0.347 176.420 176.094 -0.035 0.000 1.014 118 V CA 0.359 62.648 62.300 -0.018 0.000 1.127 118 V CB 0.698 32.508 31.823 -0.022 0.000 0.925 118 V HN 0.400 nan 8.190 nan 0.000 0.480 119 Q N 4.028 123.809 119.800 -0.031 0.000 2.307 119 Q HA 0.509 4.849 4.340 0.000 0.000 0.259 119 Q C 0.893 176.846 176.000 -0.077 0.000 0.998 119 Q CA 0.661 56.437 55.803 -0.043 0.000 0.923 119 Q CB 1.196 29.916 28.738 -0.030 0.000 1.196 119 Q HN 1.109 nan 8.270 nan 0.000 0.416 120 G N 2.253 110.990 108.800 -0.105 0.000 2.542 120 G HA2 -0.233 3.727 3.960 0.000 0.000 0.235 120 G HA3 -0.233 3.727 3.960 0.000 0.000 0.235 120 G C -0.536 174.200 174.900 -0.274 0.000 1.286 120 G CA -0.550 44.444 45.100 -0.177 0.000 0.904 120 G HN 0.549 nan 8.290 nan 0.000 0.577 121 S N 0.471 115.889 115.700 -0.469 0.000 2.586 121 S HA 0.769 5.239 4.470 0.000 0.000 0.274 121 S C 0.751 175.060 174.600 -0.486 0.000 1.281 121 S CA 0.825 58.517 58.200 -0.847 0.000 1.035 121 S CB 1.187 63.258 63.200 -1.882 0.000 0.962 121 S HN 2.208 nan 8.310 nan 0.000 0.512 122 G N 0.585 109.204 108.800 -0.301 0.000 2.325 122 G HA2 0.478 4.438 3.960 0.000 0.000 0.295 122 G HA3 0.478 4.438 3.960 0.000 0.000 0.295 122 G C -2.626 172.355 174.900 0.135 0.000 1.274 122 G CA -0.876 44.320 45.100 0.160 0.000 0.857 122 G HN 0.554 nan 8.290 nan 0.000 0.499 123 W N -0.622 120.725 121.300 0.077 0.000 3.032 123 W HA 0.652 5.312 4.660 0.000 0.000 0.335 123 W C 0.230 176.672 176.519 -0.129 0.000 1.154 123 W CA -0.287 56.996 57.345 -0.103 0.000 1.204 123 W CB 2.437 31.824 29.460 -0.121 0.000 1.416 123 W HN 0.907 nan 8.180 nan 0.000 0.521 124 G N 1.049 109.798 108.800 -0.085 0.000 2.379 124 G HA2 0.612 4.572 3.960 0.000 0.000 0.327 124 G HA3 0.612 4.572 3.960 0.000 0.000 0.327 124 G C -2.121 172.666 174.900 -0.189 0.000 1.145 124 G CA -0.526 44.544 45.100 -0.051 0.000 0.905 124 G HN 0.448 nan 8.290 nan 0.000 0.466 125 W N 1.694 123.070 121.300 0.127 0.000 2.739 125 W HA 0.462 5.122 4.660 0.000 0.000 0.331 125 W C -0.543 176.075 176.519 0.164 0.000 1.049 125 W CA -0.928 56.498 57.345 0.135 0.000 1.234 125 W CB 2.365 31.886 29.460 0.101 0.000 1.404 125 W HN 0.449 nan 8.180 nan 0.000 0.477 126 L N 4.277 125.778 121.223 0.464 0.000 2.278 126 L HA 0.843 5.183 4.340 0.000 0.000 0.287 126 L C 0.086 177.222 176.870 0.443 0.000 1.072 126 L CA 0.320 55.430 54.840 0.450 0.000 0.819 126 L CB 0.024 42.369 42.059 0.475 0.000 1.176 126 L HN 0.435 nan 8.230 nan 0.000 0.435 127 G N 3.514 112.544 108.800 0.383 0.000 2.630 127 G HA2 0.520 4.480 3.960 0.000 0.000 0.296 127 G HA3 0.520 4.480 3.960 0.000 0.000 0.296 127 G C -1.854 173.273 174.900 0.378 0.000 1.285 127 G CA -0.552 44.739 45.100 0.318 0.000 0.958 127 G HN 0.466 nan 8.290 nan 0.000 0.479 128 F N 1.321 121.377 119.950 0.177 0.000 2.467 128 F HA 0.484 5.011 4.527 0.000 0.000 0.336 128 F C -0.132 175.750 175.800 0.137 0.000 1.123 128 F CA -1.509 56.604 58.000 0.190 0.000 0.964 128 F CB 1.939 41.047 39.000 0.180 0.000 1.136 128 F HN 0.332 nan 8.300 nan 0.000 0.447 129 N N 6.129 124.531 118.700 -0.497 0.000 2.469 129 N HA 0.065 4.805 4.740 0.000 0.000 0.239 129 N C 0.866 175.952 175.510 -0.706 0.000 1.053 129 N CA 0.191 53.008 53.050 -0.389 0.000 0.937 129 N CB 0.892 39.291 38.487 -0.148 0.000 1.163 129 N HN 0.860 nan 8.380 nan 0.000 0.509 130 K N 2.369 122.543 120.400 -0.377 0.000 2.147 130 K HA -0.138 4.182 4.320 0.000 0.000 0.205 130 K C 1.397 177.896 176.600 -0.169 0.000 1.049 130 K CA 1.082 57.260 56.287 -0.181 0.000 0.936 130 K CB 0.236 32.756 32.500 0.034 0.000 0.722 130 K HN 0.614 nan 8.250 nan 0.000 0.446 131 E N 0.068 120.160 120.200 -0.180 0.000 2.046 131 E HA -0.156 4.194 4.350 0.000 0.000 0.190 131 E C 1.654 178.127 176.600 -0.212 0.000 0.982 131 E CA 0.789 57.099 56.400 -0.149 0.000 0.800 131 E CB 0.250 29.879 29.700 -0.118 0.000 0.756 131 E HN 0.123 nan 8.360 nan 0.000 0.449 132 R N -0.689 119.602 120.500 -0.348 0.000 2.246 132 R HA 0.089 4.429 4.340 0.000 0.000 0.199 132 R C 1.205 177.198 176.300 -0.511 0.000 0.984 132 R CA 0.804 56.602 56.100 -0.505 0.000 1.015 132 R CB 0.108 29.867 30.300 -0.903 0.000 0.930 132 R HN 0.358 nan 8.270 nan 0.000 0.475 133 G N 2.437 110.955 108.800 -0.470 0.000 2.198 133 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 133 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 133 G C -0.107 174.706 174.900 -0.145 0.000 1.042 133 G CA 0.955 45.888 45.100 -0.279 0.000 0.791 133 G HN 0.722 nan 8.290 nan 0.000 0.502 134 H N -2.855 116.019 119.070 -0.327 0.000 2.985 134 H HA 0.711 5.267 4.556 0.000 0.000 0.360 134 H C -0.047 175.236 175.328 -0.075 0.000 1.221 134 H CA -1.692 54.302 56.048 -0.090 0.000 1.121 134 H CB 1.320 31.027 29.762 -0.090 0.000 1.854 134 H HN 0.113 nan 8.280 nan 0.000 0.551 135 L N 1.304 122.680 121.223 0.256 0.000 2.439 135 L HA 0.203 4.543 4.340 0.000 0.000 0.269 135 L C 0.057 177.022 176.870 0.158 0.000 1.179 135 L CA 0.255 55.286 54.840 0.317 0.000 0.828 135 L CB 0.960 43.276 42.059 0.429 0.000 1.106 135 L HN 0.629 nan 8.230 nan 0.000 0.467 136 Q N 1.959 121.957 119.800 0.329 0.000 2.353 136 Q HA 0.509 4.849 4.340 0.000 0.000 0.275 136 Q C -1.516 174.704 176.000 0.367 0.000 1.029 136 Q CA -0.604 55.361 55.803 0.270 0.000 0.848 136 Q CB 2.625 31.446 28.738 0.139 0.000 1.390 136 Q HN 0.511 nan 8.270 nan 0.000 0.401 137 I N 2.083 122.870 120.570 0.362 0.000 2.392 137 I HA 0.771 4.941 4.170 0.000 0.000 0.295 137 I C -0.375 175.879 176.117 0.228 0.000 0.985 137 I CA -0.476 61.003 61.300 0.298 0.000 1.221 137 I CB 1.702 39.854 38.000 0.252 0.000 1.366 137 I HN 0.679 nan 8.210 nan 0.000 0.467 138 A N 4.666 127.634 122.820 0.247 0.000 2.572 138 A HA 0.896 5.216 4.320 0.000 0.000 0.295 138 A C -1.312 176.430 177.584 0.264 0.000 1.072 138 A CA -0.580 51.586 52.037 0.214 0.000 0.691 138 A CB 1.732 20.841 19.000 0.181 0.000 1.291 138 A HN 0.760 nan 8.150 nan 0.000 0.404 139 A N 0.196 123.142 122.820 0.210 0.000 2.350 139 A HA 0.690 5.010 4.320 0.000 0.000 0.324 139 A C -0.537 177.189 177.584 0.237 0.000 1.118 139 A CA -0.413 51.760 52.037 0.226 0.000 0.783 139 A CB 0.709 19.790 19.000 0.135 0.000 1.236 139 A HN 1.282 nan 8.150 nan 0.000 0.457 140 C N 3.356 122.848 119.300 0.320 0.000 2.455 140 C HA 0.754 5.214 4.460 0.000 0.000 0.320 140 C C -2.371 172.784 174.990 0.276 0.000 1.226 140 C CA -0.983 58.198 59.018 0.271 0.000 1.569 140 C CB 1.700 29.613 27.740 0.288 0.000 2.200 140 C HN 0.758 nan 8.230 nan 0.000 0.491 141 P HA 0.211 nan 4.420 nan 0.000 0.281 141 P C -0.034 177.437 177.300 0.284 0.000 1.249 141 P CA 0.408 63.616 63.100 0.181 0.000 0.810 141 P CB 0.664 32.431 31.700 0.112 0.000 1.008 142 N N 1.389 120.261 118.700 0.288 0.000 1.127 142 N HA -0.235 4.505 4.740 0.000 0.000 0.124 142 N C 0.886 176.879 175.510 0.804 0.000 0.690 142 N CA 1.153 54.544 53.050 0.569 0.000 0.874 142 N CB -1.310 37.493 38.487 0.528 0.000 1.192 142 N HN 0.580 nan 8.380 nan 0.000 0.573 143 Q N 1.388 121.521 119.800 0.556 0.000 2.220 143 Q HA 0.185 4.525 4.340 0.000 0.000 0.205 143 Q C -0.864 175.146 176.000 0.017 0.000 0.865 143 Q CA 0.046 55.943 55.803 0.156 0.000 0.960 143 Q CB -0.222 28.296 28.738 -0.367 0.000 1.097 143 Q HN 0.412 nan 8.270 nan 0.000 0.493 144 D N 3.944 124.419 120.400 0.126 0.000 2.502 144 D HA 0.007 4.647 4.640 0.000 0.000 0.249 144 D C -2.096 174.156 176.300 -0.080 0.000 1.188 144 D CA -0.698 53.324 54.000 0.037 0.000 0.890 144 D CB 0.588 41.436 40.800 0.080 0.000 1.140 144 D HN 0.120 nan 8.370 nan 0.000 0.505 145 P HA -0.021 nan 4.420 nan 0.000 0.275 145 P C 0.872 177.964 177.300 -0.348 0.000 1.227 145 P CA -0.627 62.284 63.100 -0.315 0.000 0.781 145 P CB 1.218 32.745 31.700 -0.288 0.000 0.906 146 L N 3.383 124.238 121.223 -0.615 0.000 1.955 146 L HA -0.220 4.120 4.340 0.000 0.000 0.213 146 L C 2.774 179.432 176.870 -0.354 0.000 1.072 146 L CA 2.138 56.617 54.840 -0.603 0.000 0.755 146 L CB -1.313 40.085 42.059 -1.102 0.000 0.888 146 L HN 0.461 nan 8.230 nan 0.000 0.432 147 Q N -1.113 118.478 119.800 -0.347 0.000 2.084 147 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 147 Q C 2.006 177.917 176.000 -0.150 0.000 0.978 147 Q CA 1.618 57.297 55.803 -0.206 0.000 0.844 147 Q CB -0.504 28.124 28.738 -0.183 0.000 0.898 147 Q HN 0.669 nan 8.270 nan 0.000 0.426 148 G N -0.543 108.161 108.800 -0.160 0.000 2.448 148 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 148 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 148 G C 1.365 176.215 174.900 -0.084 0.000 1.127 148 G CA 1.442 46.476 45.100 -0.111 0.000 0.766 148 G HN 0.564 nan 8.290 nan 0.000 0.552 149 T N -3.513 110.986 114.554 -0.093 0.000 2.990 149 T HA 0.099 4.449 4.350 0.000 0.000 0.250 149 T C 1.979 176.651 174.700 -0.046 0.000 1.041 149 T CA 1.441 63.507 62.100 -0.056 0.000 1.010 149 T CB 0.290 69.134 68.868 -0.040 0.000 1.003 149 T HN 0.294 nan 8.240 nan 0.000 0.499 150 T N -3.132 111.383 114.554 -0.066 0.000 2.958 150 T HA 0.526 4.876 4.350 0.000 0.000 0.256 150 T C 1.949 176.623 174.700 -0.044 0.000 0.983 150 T CA 0.807 62.881 62.100 -0.043 0.000 0.924 150 T CB 0.079 68.925 68.868 -0.038 0.000 1.136 150 T HN 0.908 nan 8.240 nan 0.000 0.506 151 G N 1.701 110.463 108.800 -0.063 0.000 2.225 151 G HA2 -0.209 3.751 3.960 0.000 0.000 0.254 151 G HA3 -0.209 3.751 3.960 0.000 0.000 0.254 151 G C -0.008 174.863 174.900 -0.048 0.000 0.988 151 G CA 0.177 45.246 45.100 -0.052 0.000 0.625 151 G HN 0.647 nan 8.290 nan 0.000 0.527 152 L N 1.745 122.937 121.223 -0.052 0.000 2.439 152 L HA 0.376 4.716 4.340 0.000 0.000 0.269 152 L C 0.902 177.750 176.870 -0.036 0.000 1.179 152 L CA -0.803 54.023 54.840 -0.023 0.000 0.828 152 L CB 0.530 42.590 42.059 0.001 0.000 1.106 152 L HN 0.010 nan 8.230 nan 0.000 0.467 153 I N 4.283 124.887 120.570 0.057 0.000 2.352 153 I HA 0.216 4.386 4.170 0.000 0.000 0.290 153 I C -1.914 174.235 176.117 0.053 0.000 1.036 153 I CA -2.315 59.018 61.300 0.056 0.000 1.336 153 I CB 0.758 38.858 38.000 0.166 0.000 1.407 153 I HN 0.289 nan 8.210 nan 0.000 0.497 154 P HA 0.217 nan 4.420 nan 0.000 0.276 154 P C 0.104 177.500 177.300 0.160 0.000 1.230 154 P CA -0.118 62.945 63.100 -0.061 0.000 0.776 154 P CB 1.798 33.218 31.700 -0.467 0.000 0.888 155 L N 1.931 123.341 121.223 0.313 0.000 2.600 155 L HA 0.326 4.666 4.340 0.000 0.000 0.213 155 L C 0.559 177.619 176.870 0.316 0.000 1.045 155 L CA 0.226 55.244 54.840 0.296 0.000 0.863 155 L CB 0.168 42.416 42.059 0.316 0.000 1.189 155 L HN 0.265 nan 8.230 nan 0.000 0.484 156 L N 0.287 121.750 121.223 0.401 0.000 2.505 156 L HA 0.788 5.128 4.340 0.000 0.000 0.266 156 L C -0.785 176.170 176.870 0.142 0.000 0.954 156 L CA -0.242 54.748 54.840 0.249 0.000 0.852 156 L CB 1.841 44.012 42.059 0.187 0.000 1.282 156 L HN -0.057 nan 8.230 nan 0.000 0.403 157 G N 5.361 114.036 108.800 -0.209 0.000 2.495 157 G HA2 0.668 4.628 3.960 0.000 0.000 0.318 157 G HA3 0.668 4.628 3.960 0.000 0.000 0.318 157 G C -1.369 173.317 174.900 -0.356 0.000 1.257 157 G CA -0.447 44.073 45.100 -0.966 0.000 0.962 157 G HN 0.417 nan 8.290 nan 0.000 0.483 158 I N 2.350 122.650 120.570 -0.450 0.000 2.390 158 I HA 0.204 4.374 4.170 0.000 0.000 0.283 158 I C -0.741 175.004 176.117 -0.620 0.000 1.016 158 I CA -1.019 60.057 61.300 -0.373 0.000 1.151 158 I CB 1.419 39.182 38.000 -0.395 0.000 1.293 158 I HN 0.392 nan 8.210 nan 0.000 0.458 159 D N 6.276 125.993 120.400 -1.138 0.000 2.339 159 D HA 0.137 4.777 4.640 0.000 0.000 0.256 159 D C 0.803 176.704 176.300 -0.666 0.000 1.214 159 D CA 0.001 52.942 54.000 -1.765 0.000 0.877 159 D CB 1.221 40.722 40.800 -2.165 0.000 1.111 159 D HN 0.379 nan 8.370 nan 0.000 0.478 160 V N 1.641 121.254 119.914 -0.500 0.000 3.177 160 V HA 0.377 4.497 4.120 0.000 0.000 0.342 160 V C 0.242 176.321 176.094 -0.024 0.000 1.379 160 V CA -1.029 61.212 62.300 -0.098 0.000 1.191 160 V CB -1.152 30.621 31.823 -0.084 0.000 1.167 160 V HN 0.264 nan 8.190 nan 0.000 0.471 161 W N 1.175 122.169 121.300 -0.511 0.000 2.170 161 W HA 0.371 5.031 4.660 0.000 0.000 0.336 161 W C 1.275 177.416 176.519 -0.631 0.000 1.283 161 W CA 0.163 57.151 57.345 -0.594 0.000 1.224 161 W CB 0.403 29.242 29.460 -1.034 0.000 1.132 161 W HN 0.124 nan 8.180 nan 0.000 0.571 162 D N -0.213 119.938 120.400 -0.416 0.000 2.182 162 D HA -0.232 4.408 4.640 0.000 0.000 0.201 162 D C 2.033 177.992 176.300 -0.568 0.000 0.986 162 D CA 1.682 55.286 54.000 -0.660 0.000 0.847 162 D CB -0.372 40.133 40.800 -0.491 0.000 0.942 162 D HN 0.625 nan 8.370 nan 0.000 0.467 163 H N -1.321 117.553 119.070 -0.327 0.000 2.567 163 H HA 0.265 4.821 4.556 0.000 0.000 0.276 163 H C 1.239 176.281 175.328 -0.477 0.000 1.016 163 H CA 0.746 56.565 56.048 -0.381 0.000 1.186 163 H CB 0.174 29.551 29.762 -0.642 0.000 1.351 163 H HN 0.091 nan 8.280 nan 0.000 0.605 164 A N 0.420 123.057 122.820 -0.305 0.000 2.252 164 A HA 0.106 4.426 4.320 0.000 0.000 0.213 164 A C 1.180 178.655 177.584 -0.182 0.000 1.188 164 A CA 0.242 52.152 52.037 -0.211 0.000 0.863 164 A CB -0.189 18.707 19.000 -0.174 0.000 0.893 164 A HN 0.707 nan 8.150 nan 0.000 0.495 165 Y N -7.336 112.776 120.300 -0.312 0.000 2.506 165 Y HA 0.247 4.797 4.550 -0.000 0.000 0.290 165 Y C 1.463 177.361 175.900 -0.003 0.000 1.003 165 Y CA -0.274 57.674 58.100 -0.252 0.000 1.082 165 Y CB -0.275 37.692 38.460 -0.822 0.000 1.399 165 Y HN -0.043 nan 8.280 nan 0.000 0.586 166 Y N 2.179 122.082 120.300 -0.661 0.000 2.139 166 Y HA -0.273 4.277 4.550 0.000 0.000 0.282 166 Y C 2.135 177.978 175.900 -0.095 0.000 1.179 166 Y CA 2.677 60.576 58.100 -0.336 0.000 1.161 166 Y CB -0.267 37.949 38.460 -0.407 0.000 0.970 166 Y HN 0.265 nan 8.280 nan 0.000 0.511 167 L N -0.426 120.822 121.223 0.043 0.000 2.127 167 L HA -0.287 4.053 4.340 0.000 0.000 0.211 167 L C 2.508 179.334 176.870 -0.074 0.000 1.089 167 L CA 2.021 56.868 54.840 0.013 0.000 0.757 167 L CB -0.444 41.632 42.059 0.028 0.000 0.899 167 L HN 0.364 nan 8.230 nan 0.000 0.434 168 Q N -1.159 118.585 119.800 -0.094 0.000 2.287 168 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 168 Q C 1.428 177.180 176.000 -0.413 0.000 0.946 168 Q CA 0.786 56.423 55.803 -0.277 0.000 0.868 168 Q CB 0.205 28.723 28.738 -0.366 0.000 0.967 168 Q HN 0.482 nan 8.270 nan 0.000 0.516 169 Y N 0.585 120.887 120.300 0.005 0.000 2.467 169 Y HA 0.214 4.764 4.550 0.000 0.000 0.250 169 Y C 0.341 176.172 175.900 -0.114 0.000 1.155 169 Y CA -0.575 57.528 58.100 0.006 0.000 1.249 169 Y CB 0.657 39.180 38.460 0.104 0.000 1.146 169 Y HN -0.070 nan 8.280 nan 0.000 0.524 170 K N 0.346 120.581 120.400 -0.275 0.000 1.939 170 K HA -0.323 3.997 4.320 0.000 0.000 0.165 170 K C 0.877 177.134 176.600 -0.573 0.000 1.508 170 K CA 1.612 57.395 56.287 -0.840 0.000 0.525 170 K CB -1.593 30.645 32.500 -0.437 0.000 0.615 170 K HN 0.511 nan 8.250 nan 0.000 0.888 171 N N 1.647 120.196 118.700 -0.252 0.000 2.515 171 N HA -0.039 4.701 4.740 0.000 0.000 0.185 171 N C 0.555 176.135 175.510 0.117 0.000 1.109 171 N CA 0.729 53.844 53.050 0.107 0.000 0.903 171 N CB -0.052 38.509 38.487 0.123 0.000 0.969 171 N HN 0.214 nan 8.380 nan 0.000 0.450 172 V N 2.195 122.154 119.914 0.075 0.000 2.055 172 V HA 0.133 4.253 4.120 0.000 0.000 0.248 172 V C 1.876 177.946 176.094 -0.040 0.000 1.476 172 V CA -0.289 62.036 62.300 0.041 0.000 1.417 172 V CB -0.576 31.283 31.823 0.061 0.000 1.465 172 V HN 0.250 nan 8.190 nan 0.000 0.502 173 R N 3.551 123.979 120.500 -0.121 0.000 2.117 173 R HA -0.166 4.174 4.340 0.000 0.000 0.243 173 R C -0.570 175.572 176.300 -0.262 0.000 1.143 173 R CA 1.934 57.814 56.100 -0.366 0.000 0.968 173 R CB -0.702 29.429 30.300 -0.280 0.000 0.863 173 R HN 0.491 nan 8.270 nan 0.000 0.444 174 P HA -0.116 nan 4.420 nan 0.000 0.216 174 P C 0.302 177.507 177.300 -0.158 0.000 1.150 174 P CA 1.319 64.338 63.100 -0.134 0.000 0.837 174 P CB -0.007 31.649 31.700 -0.074 0.000 0.786 175 D N -1.980 118.331 120.400 -0.148 0.000 2.144 175 D HA -0.181 4.459 4.640 0.000 0.000 0.200 175 D C 1.856 177.849 176.300 -0.511 0.000 0.978 175 D CA 1.046 54.944 54.000 -0.170 0.000 0.833 175 D CB -0.940 39.888 40.800 0.046 0.000 0.961 175 D HN 0.281 nan 8.370 nan 0.000 0.470 176 Y N 1.027 120.794 120.300 -0.887 0.000 2.145 176 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 176 Y C 2.108 177.663 175.900 -0.575 0.000 1.145 176 Y CA 1.014 58.485 58.100 -1.049 0.000 1.148 176 Y CB -0.101 37.847 38.460 -0.854 0.000 0.981 176 Y HN -0.128 nan 8.280 nan 0.000 0.507 177 L N 1.488 122.322 121.223 -0.648 0.000 2.042 177 L HA -0.255 4.085 4.340 0.000 0.000 0.210 177 L C 2.473 179.116 176.870 -0.379 0.000 1.076 177 L CA 2.178 56.634 54.840 -0.640 0.000 0.749 177 L CB -1.299 40.545 42.059 -0.359 0.000 0.893 177 L HN 0.398 nan 8.230 nan 0.000 0.432 178 K N -0.176 120.125 120.400 -0.164 0.000 2.063 178 K HA -0.184 4.136 4.320 0.000 0.000 0.208 178 K C 1.999 178.626 176.600 0.045 0.000 1.048 178 K CA 1.577 57.892 56.287 0.048 0.000 0.928 178 K CB 0.109 32.614 32.500 0.008 0.000 0.713 178 K HN 0.250 nan 8.250 nan 0.000 0.442 179 A N 1.441 124.203 122.820 -0.096 0.000 1.897 179 A HA -0.091 4.229 4.320 0.000 0.000 0.215 179 A C 2.089 179.604 177.584 -0.115 0.000 1.181 179 A CA 1.094 53.133 52.037 0.004 0.000 0.620 179 A CB -0.492 18.583 19.000 0.125 0.000 0.821 179 A HN 0.468 nan 8.150 nan 0.000 0.443 180 I N -1.527 118.839 120.570 -0.341 0.000 2.567 180 I HA -0.256 3.914 4.170 0.000 0.000 0.257 180 I C 1.872 177.746 176.117 -0.406 0.000 1.184 180 I CA 1.005 62.050 61.300 -0.425 0.000 1.451 180 I CB -0.096 37.485 38.000 -0.698 0.000 1.089 180 I HN 0.609 nan 8.210 nan 0.000 0.441 181 W N 0.741 121.931 121.300 -0.183 0.000 2.421 181 W HA -0.134 4.526 4.660 -0.000 0.000 0.270 181 W C 2.093 178.562 176.519 -0.083 0.000 1.233 181 W CA 0.253 57.548 57.345 -0.084 0.000 1.226 181 W CB -0.465 28.987 29.460 -0.014 0.000 1.121 181 W HN 0.159 nan 8.180 nan 0.000 0.579 182 N N 0.095 118.769 118.700 -0.043 0.000 2.494 182 N HA -0.067 4.673 4.740 0.000 0.000 0.182 182 N C 1.227 176.599 175.510 -0.230 0.000 1.076 182 N CA 1.453 54.368 53.050 -0.224 0.000 0.908 182 N CB 0.065 38.110 38.487 -0.736 0.000 0.967 182 N HN 0.228 nan 8.380 nan 0.000 0.449 183 V N -2.269 117.523 119.914 -0.204 0.000 3.166 183 V HA 0.352 4.472 4.120 0.000 0.000 0.332 183 V C 0.261 176.227 176.094 -0.213 0.000 1.434 183 V CA -0.508 61.688 62.300 -0.173 0.000 1.121 183 V CB 0.033 31.771 31.823 -0.143 0.000 1.062 183 V HN -0.167 nan 8.190 nan 0.000 0.489 184 I N 2.966 123.387 120.570 -0.249 0.000 2.556 184 I HA 0.259 4.429 4.170 0.000 0.000 0.284 184 I C 0.478 176.328 176.117 -0.444 0.000 1.114 184 I CA 0.513 61.544 61.300 -0.447 0.000 1.418 184 I CB 0.646 38.221 38.000 -0.709 0.000 1.394 184 I HN 0.289 nan 8.210 nan 0.000 0.552 185 N N 6.360 124.849 118.700 -0.352 0.000 2.868 185 N HA 0.047 4.787 4.740 0.000 0.000 0.252 185 N C 0.685 176.112 175.510 -0.138 0.000 1.130 185 N CA -0.229 52.721 53.050 -0.168 0.000 1.026 185 N CB 0.044 38.492 38.487 -0.065 0.000 1.335 185 N HN 0.449 nan 8.380 nan 0.000 0.516 186 W N 1.152 122.491 121.300 0.066 0.000 2.387 186 W HA -0.086 4.574 4.660 -0.000 0.000 0.272 186 W C 2.004 178.553 176.519 0.050 0.000 1.224 186 W CA 0.202 57.586 57.345 0.066 0.000 1.210 186 W CB 0.253 29.737 29.460 0.039 0.000 1.125 186 W HN 0.561 nan 8.180 nan 0.000 0.572 187 E N 0.678 121.013 120.200 0.226 0.000 2.106 187 E HA -0.256 4.094 4.350 0.000 0.000 0.192 187 E C 2.152 178.830 176.600 0.131 0.000 0.984 187 E CA 1.219 57.712 56.400 0.155 0.000 0.806 187 E CB -0.405 29.360 29.700 0.109 0.000 0.750 187 E HN 0.231 nan 8.360 nan 0.000 0.458 188 N N 0.254 119.018 118.700 0.107 0.000 2.216 188 N HA -0.120 4.620 4.740 0.000 0.000 0.183 188 N C 1.891 177.473 175.510 0.121 0.000 1.017 188 N CA 1.118 54.224 53.050 0.094 0.000 0.861 188 N CB 0.151 38.680 38.487 0.070 0.000 0.986 188 N HN 0.064 nan 8.380 nan 0.000 0.428 189 V N 1.061 121.061 119.914 0.144 0.000 2.343 189 V HA -0.172 3.948 4.120 0.000 0.000 0.247 189 V C 2.388 178.624 176.094 0.237 0.000 1.051 189 V CA 1.927 64.349 62.300 0.203 0.000 1.036 189 V CB -1.043 30.948 31.823 0.279 0.000 0.654 189 V HN 0.372 nan 8.190 nan 0.000 0.451 190 T N -0.636 114.060 114.554 0.237 0.000 2.746 190 T HA -0.224 4.126 4.350 0.000 0.000 0.267 190 T C 1.854 176.667 174.700 0.188 0.000 1.039 190 T CA 1.727 63.954 62.100 0.211 0.000 1.142 190 T CB -0.221 68.745 68.868 0.163 0.000 0.866 190 T HN 0.565 nan 8.240 nan 0.000 0.444 191 E N 0.640 120.922 120.200 0.137 0.000 2.058 191 E HA -0.132 4.218 4.350 0.000 0.000 0.194 191 E C 2.573 179.217 176.600 0.073 0.000 0.997 191 E CA 0.970 57.424 56.400 0.090 0.000 0.801 191 E CB -0.036 29.709 29.700 0.076 0.000 0.746 191 E HN 0.385 nan 8.360 nan 0.000 0.450 192 R N -0.544 120.016 120.500 0.100 0.000 2.096 192 R HA -0.166 4.174 4.340 0.000 0.000 0.235 192 R C 2.291 178.621 176.300 0.050 0.000 1.127 192 R CA 1.405 57.551 56.100 0.077 0.000 0.968 192 R CB -0.369 29.999 30.300 0.114 0.000 0.861 192 R HN 0.321 nan 8.270 nan 0.000 0.440 193 Y N 0.887 121.171 120.300 -0.027 0.000 2.163 193 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 193 Y C 2.161 177.950 175.900 -0.184 0.000 1.136 193 Y CA 1.368 59.393 58.100 -0.125 0.000 1.147 193 Y CB 0.044 38.467 38.460 -0.062 0.000 0.987 193 Y HN -0.111 nan 8.280 nan 0.000 0.509 194 M N 0.338 119.838 119.600 -0.167 0.000 2.267 194 M HA -0.143 4.337 4.480 0.000 0.000 0.263 194 M C 2.225 178.377 176.300 -0.247 0.000 1.063 194 M CA 1.408 56.565 55.300 -0.239 0.000 1.090 194 M CB -1.708 30.866 32.600 -0.045 0.000 1.392 194 M HN 0.517 nan 8.290 nan 0.000 0.422 195 A N -0.831 121.879 122.820 -0.184 0.000 2.209 195 A HA -0.003 4.317 4.320 0.000 0.000 0.212 195 A C 1.340 178.814 177.584 -0.183 0.000 1.158 195 A CA 0.245 52.200 52.037 -0.137 0.000 0.742 195 A CB -0.542 18.416 19.000 -0.070 0.000 0.790 195 A HN 0.478 nan 8.150 nan 0.000 0.472 196 C N 0.000 119.095 119.300 -0.342 0.000 2.653 196 C HA 0.000 4.460 4.460 0.000 0.000 0.325 196 C CA 0.000 58.804 59.018 -0.357 0.000 1.963 196 C CB 0.000 27.277 27.740 -0.772 0.000 2.134 196 C HN 0.000 nan 8.230 nan 0.000 0.568