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 1gum_1_B DATA FIRST_RESID 4 DATA SEQUENCE RPKLHYPNGR GRMESVRWVL AAAGVEFDEE FLETKEQLYK LQDGNHLLFQ DATA SEQUENCE QVPMVEIDGM KLVQTRSILH YIADKHNLFG KNLKERTLID MYVEGTLDLL DATA SEQUENCE ELLIMHPFLK PDDQQKEVVN MAQKAIIRYF PVFEKILRGH GQSFLVGNQL DATA SEQUENCE SLADVILLQT ILALEEKIPN ILSAFPFLQE YTVKLSNIPT IKRFLEPGSK DATA SEQUENCE KKPPPDEIYV RTVYNIF 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.349 176.300 0.082 0.000 0.893 4 R CA 0.000 56.141 56.100 0.069 0.000 0.921 4 R CB 0.000 30.325 30.300 0.042 0.000 0.687 5 P HA 0.026 nan 4.420 nan 0.000 0.265 5 P C -1.244 176.108 177.300 0.086 0.000 1.193 5 P CA -0.002 63.158 63.100 0.100 0.000 0.765 5 P CB 0.668 32.429 31.700 0.101 0.000 0.823 6 K N 2.959 123.370 120.400 0.018 0.000 2.307 6 K HA 0.404 4.723 4.320 -0.001 0.000 0.263 6 K C -1.206 175.304 176.600 -0.151 0.000 0.973 6 K CA -0.780 55.463 56.287 -0.072 0.000 0.846 6 K CB 0.546 32.986 32.500 -0.101 0.000 1.100 6 K HN 0.221 nan 8.250 nan 0.000 0.438 7 L N 5.013 126.099 121.223 -0.229 0.000 2.272 7 L HA 0.287 4.627 4.340 -0.001 0.000 0.289 7 L C -0.255 176.407 176.870 -0.345 0.000 1.032 7 L CA -0.246 54.466 54.840 -0.212 0.000 0.810 7 L CB 1.054 43.006 42.059 -0.178 0.000 1.205 7 L HN 0.563 nan 8.230 nan 0.000 0.422 8 H N 4.364 123.470 119.070 0.060 0.000 2.519 8 H HA 0.513 5.068 4.556 -0.001 0.000 0.316 8 H C -1.237 174.298 175.328 0.345 0.000 1.065 8 H CA -0.270 55.861 56.048 0.138 0.000 1.264 8 H CB 1.438 31.261 29.762 0.102 0.000 1.413 8 H HN 0.517 nan 8.280 nan 0.000 0.465 9 Y N 2.142 122.601 120.300 0.264 0.000 2.879 9 Y HA 0.054 4.604 4.550 -0.001 0.000 0.385 9 Y C -2.781 173.377 175.900 0.430 0.000 1.153 9 Y CA -1.537 56.752 58.100 0.315 0.000 1.245 9 Y CB 1.105 39.735 38.460 0.284 0.000 1.472 9 Y HN 0.397 nan 8.280 nan 0.000 0.490 10 P HA 0.069 nan 4.420 nan 0.000 0.271 10 P C -0.864 176.604 177.300 0.280 0.000 1.233 10 P CA 0.083 63.269 63.100 0.144 0.000 0.789 10 P CB 0.462 32.148 31.700 -0.023 0.000 0.951 11 N N 0.890 119.526 118.700 -0.107 0.000 2.482 11 N HA 0.384 5.124 4.740 -0.001 0.000 0.242 11 N C -0.226 175.208 175.510 -0.125 0.000 1.100 11 N CA 0.318 52.979 53.050 -0.650 0.000 0.946 11 N CB -0.770 36.889 38.487 -1.379 0.000 1.227 11 N HN 0.575 nan 8.380 nan 0.000 0.508 12 G N 2.223 111.033 108.800 0.017 0.000 2.349 12 G HA2 0.150 4.109 3.960 -0.001 0.000 0.294 12 G HA3 0.150 4.109 3.960 -0.001 0.000 0.294 12 G C 0.295 175.177 174.900 -0.030 0.000 1.380 12 G CA -0.656 44.274 45.100 -0.284 0.000 0.811 12 G HN 0.389 nan 8.290 nan 0.000 0.519 13 R N -0.489 119.893 120.500 -0.197 0.000 2.082 13 R HA 0.225 4.565 4.340 -0.001 0.000 0.228 13 R C 2.223 178.642 176.300 0.199 0.000 1.140 13 R CA 2.316 58.433 56.100 0.028 0.000 0.920 13 R CB -0.901 29.391 30.300 -0.013 0.000 0.828 13 R HN 1.535 nan 8.270 nan 0.000 0.430 14 G N 0.182 109.148 108.800 0.278 0.000 2.627 14 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.312 14 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.312 14 G C 0.444 175.486 174.900 0.236 0.000 1.299 14 G CA 0.843 46.227 45.100 0.474 0.000 0.989 14 G HN 0.442 nan 8.290 nan 0.000 0.547 15 R N -0.757 119.857 120.500 0.190 0.000 2.254 15 R HA 0.216 4.555 4.340 -0.001 0.000 0.195 15 R C 2.537 178.727 176.300 -0.183 0.000 0.957 15 R CA 0.970 57.070 56.100 -0.001 0.000 1.024 15 R CB -0.128 30.180 30.300 0.014 0.000 0.952 15 R HN 0.418 nan 8.270 nan 0.000 0.484 16 M N 1.424 120.727 119.600 -0.495 0.000 2.460 16 M HA -0.075 4.404 4.480 -0.001 0.000 0.263 16 M C 1.664 177.864 176.300 -0.167 0.000 1.071 16 M CA 1.438 56.439 55.300 -0.500 0.000 1.096 16 M CB 0.013 32.063 32.600 -0.917 0.000 1.408 16 M HN -0.117 nan 8.290 nan 0.000 0.463 17 E N -0.274 119.912 120.200 -0.022 0.000 2.097 17 E HA -0.163 4.186 4.350 -0.001 0.000 0.196 17 E C 1.746 178.493 176.600 0.246 0.000 1.000 17 E CA 2.064 58.562 56.400 0.163 0.000 0.804 17 E CB -0.240 29.604 29.700 0.241 0.000 0.740 17 E HN 0.629 nan 8.360 nan 0.000 0.454 18 S N -0.728 115.038 115.700 0.110 0.000 2.442 18 S HA -0.115 4.355 4.470 -0.001 0.000 0.236 18 S C 2.050 176.671 174.600 0.035 0.000 1.007 18 S CA 1.000 59.247 58.200 0.078 0.000 0.965 18 S CB -0.187 62.990 63.200 -0.039 0.000 0.773 18 S HN 0.108 nan 8.310 nan 0.000 0.504 19 V N 2.357 122.242 119.914 -0.048 0.000 2.323 19 V HA -0.136 3.984 4.120 -0.001 0.000 0.244 19 V C 2.546 178.515 176.094 -0.208 0.000 1.041 19 V CA 1.545 63.762 62.300 -0.138 0.000 1.025 19 V CB -0.681 31.020 31.823 -0.204 0.000 0.656 19 V HN 0.387 nan 8.190 nan 0.000 0.451 20 R N -1.128 119.252 120.500 -0.200 0.000 2.103 20 R HA -0.236 4.103 4.340 -0.001 0.000 0.242 20 R C 2.149 178.272 176.300 -0.295 0.000 1.142 20 R CA 2.294 58.276 56.100 -0.197 0.000 0.960 20 R CB -0.526 29.864 30.300 0.151 0.000 0.858 20 R HN 0.517 nan 8.270 nan 0.000 0.439 21 W N 0.419 121.502 121.300 -0.361 0.000 2.317 21 W HA -0.220 4.439 4.660 -0.001 0.000 0.318 21 W C 2.278 178.533 176.519 -0.440 0.000 1.227 21 W CA 1.310 58.310 57.345 -0.575 0.000 1.269 21 W CB -0.558 28.736 29.460 -0.277 0.000 1.155 21 W HN -0.156 nan 8.180 nan 0.000 0.484 22 V N 0.318 120.218 119.914 -0.023 0.000 2.358 22 V HA -0.307 3.813 4.120 -0.001 0.000 0.246 22 V C 2.140 178.142 176.094 -0.154 0.000 1.047 22 V CA 1.630 63.880 62.300 -0.083 0.000 1.035 22 V CB -1.081 30.690 31.823 -0.087 0.000 0.658 22 V HN 0.186 nan 8.190 nan 0.000 0.452 23 L N 0.085 121.212 121.223 -0.159 0.000 1.990 23 L HA -0.250 4.089 4.340 -0.001 0.000 0.213 23 L C 2.774 179.610 176.870 -0.057 0.000 1.072 23 L CA 1.887 56.668 54.840 -0.099 0.000 0.755 23 L CB -0.836 41.205 42.059 -0.029 0.000 0.889 23 L HN 0.389 nan 8.230 nan 0.000 0.432 24 A N -0.172 122.589 122.820 -0.099 0.000 1.883 24 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 24 A C 2.489 179.971 177.584 -0.170 0.000 1.186 24 A CA 2.036 53.967 52.037 -0.177 0.000 0.624 24 A CB -0.830 17.812 19.000 -0.596 0.000 0.822 24 A HN 0.458 nan 8.150 nan 0.000 0.444 25 A N -0.390 122.313 122.820 -0.196 0.000 1.933 25 A HA 0.208 4.527 4.320 -0.001 0.000 0.218 25 A C 2.339 179.876 177.584 -0.078 0.000 1.175 25 A CA 1.846 53.825 52.037 -0.097 0.000 0.628 25 A CB -0.858 18.119 19.000 -0.039 0.000 0.814 25 A HN 1.165 nan 8.150 nan 0.000 0.444 26 A N -1.332 121.412 122.820 -0.127 0.000 2.239 26 A HA 0.374 4.693 4.320 -0.001 0.000 0.209 26 A C 1.791 179.328 177.584 -0.078 0.000 1.171 26 A CA 1.195 53.138 52.037 -0.157 0.000 0.768 26 A CB -1.227 17.508 19.000 -0.443 0.000 0.790 26 A HN 1.908 nan 8.150 nan 0.000 0.478 27 G N -1.061 107.704 108.800 -0.058 0.000 2.249 27 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.273 27 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.273 27 G C 0.030 174.928 174.900 -0.003 0.000 1.036 27 G CA 0.358 45.444 45.100 -0.022 0.000 0.824 27 G HN 0.827 nan 8.290 nan 0.000 0.504 28 V N 0.137 120.047 119.914 -0.006 0.000 2.370 28 V HA 0.384 4.503 4.120 -0.001 0.000 0.279 28 V C 0.678 176.822 176.094 0.083 0.000 1.029 28 V CA -0.669 61.660 62.300 0.047 0.000 0.870 28 V CB 1.631 33.472 31.823 0.030 0.000 0.984 28 V HN 0.444 nan 8.190 nan 0.000 0.451 29 E N 3.935 124.151 120.200 0.026 0.000 2.343 29 E HA 0.602 4.951 4.350 -0.001 0.000 0.269 29 E C -0.930 175.687 176.600 0.027 0.000 1.047 29 E CA -0.160 56.190 56.400 -0.084 0.000 0.874 29 E CB 1.159 30.800 29.700 -0.098 0.000 1.033 29 E HN 0.593 nan 8.360 nan 0.000 0.409 30 F N -0.515 119.423 119.950 -0.020 0.000 2.745 30 F HA 0.525 5.051 4.527 -0.002 0.000 0.316 30 F C -1.070 174.701 175.800 -0.048 0.000 1.155 30 F CA -1.152 56.831 58.000 -0.030 0.000 0.937 30 F CB 1.149 40.130 39.000 -0.031 0.000 1.361 30 F HN 0.185 nan 8.300 nan 0.000 0.472 31 D N -0.197 120.360 120.400 0.260 0.000 2.497 31 D HA 0.465 5.104 4.640 -0.001 0.000 0.243 31 D C -1.446 174.896 176.300 0.070 0.000 1.039 31 D CA -0.529 53.523 54.000 0.087 0.000 1.052 31 D CB 2.584 43.367 40.800 -0.029 0.000 1.344 31 D HN 0.672 nan 8.370 nan 0.000 0.553 32 E N 0.304 120.418 120.200 -0.145 0.000 2.292 32 E HA 0.309 4.659 4.350 -0.001 0.000 0.272 32 E C -1.089 175.139 176.600 -0.620 0.000 0.881 32 E CA -0.567 55.586 56.400 -0.412 0.000 0.754 32 E CB 2.914 32.262 29.700 -0.586 0.000 1.201 32 E HN 0.253 nan 8.360 nan 0.000 0.425 33 E N 2.829 122.656 120.200 -0.620 0.000 2.186 33 E HA 0.236 4.585 4.350 -0.001 0.000 0.255 33 E C -1.243 175.213 176.600 -0.240 0.000 0.881 33 E CA -0.577 55.574 56.400 -0.414 0.000 0.752 33 E CB 0.786 30.296 29.700 -0.316 0.000 1.176 33 E HN 0.264 nan 8.360 nan 0.000 0.421 34 F N 3.350 123.339 119.950 0.065 0.000 2.427 34 F HA 0.251 4.778 4.527 -0.001 0.000 0.352 34 F C 0.577 176.423 175.800 0.077 0.000 1.100 34 F CA -0.518 57.537 58.000 0.091 0.000 1.191 34 F CB 0.449 39.499 39.000 0.083 0.000 1.128 34 F HN 0.284 nan 8.300 nan 0.000 0.533 35 L N 3.989 125.402 121.223 0.317 0.000 2.349 35 L HA 0.286 4.625 4.340 -0.001 0.000 0.275 35 L C 0.532 177.443 176.870 0.068 0.000 1.115 35 L CA 0.124 55.041 54.840 0.129 0.000 0.820 35 L CB 0.836 42.911 42.059 0.027 0.000 1.135 35 L HN 0.691 nan 8.230 nan 0.000 0.445 36 E N 0.001 120.209 120.200 0.013 0.000 2.536 36 E HA 0.161 4.510 4.350 -0.001 0.000 0.220 36 E C -0.491 176.060 176.600 -0.082 0.000 0.876 36 E CA -0.026 56.359 56.400 -0.024 0.000 1.190 36 E CB 1.115 30.822 29.700 0.012 0.000 1.191 36 E HN 0.608 nan 8.360 nan 0.000 0.557 37 T N 0.011 114.496 114.554 -0.114 0.000 2.900 37 T HA 0.202 4.551 4.350 -0.001 0.000 0.303 37 T C 0.318 174.865 174.700 -0.255 0.000 1.142 37 T CA -0.879 61.130 62.100 -0.151 0.000 1.007 37 T CB 2.619 71.439 68.868 -0.080 0.000 1.156 37 T HN -0.108 nan 8.240 nan 0.000 0.490 38 K N 1.071 121.291 120.400 -0.300 0.000 2.044 38 K HA -0.207 4.113 4.320 -0.001 0.000 0.210 38 K C 2.042 178.354 176.600 -0.479 0.000 1.049 38 K CA 1.851 57.857 56.287 -0.468 0.000 0.927 38 K CB 0.047 32.333 32.500 -0.357 0.000 0.713 38 K HN 0.698 nan 8.250 nan 0.000 0.443 39 E N 0.623 120.718 120.200 -0.175 0.000 2.051 39 E HA -0.257 4.092 4.350 -0.001 0.000 0.192 39 E C 1.913 178.524 176.600 0.019 0.000 0.991 39 E CA 1.720 58.136 56.400 0.026 0.000 0.799 39 E CB -0.052 29.704 29.700 0.095 0.000 0.748 39 E HN 0.522 nan 8.360 nan 0.000 0.449 40 Q N 0.302 120.084 119.800 -0.031 0.000 2.181 40 Q HA -0.190 4.149 4.340 -0.001 0.000 0.205 40 Q C 2.342 178.336 176.000 -0.010 0.000 0.980 40 Q CA 1.166 56.969 55.803 0.000 0.000 0.862 40 Q CB -0.299 28.441 28.738 0.004 0.000 0.905 40 Q HN 0.233 nan 8.270 nan 0.000 0.429 41 L N -0.035 121.119 121.223 -0.116 0.000 2.017 41 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 41 L C 1.964 178.823 176.870 -0.019 0.000 1.073 41 L CA 1.797 56.555 54.840 -0.137 0.000 0.745 41 L CB -0.851 40.988 42.059 -0.367 0.000 0.894 41 L HN 0.094 nan 8.230 nan 0.000 0.432 42 Y N 0.954 121.242 120.300 -0.019 0.000 2.151 42 Y HA -0.297 4.252 4.550 -0.001 0.000 0.284 42 Y C 2.478 178.388 175.900 0.017 0.000 1.166 42 Y CA 1.991 60.091 58.100 -0.000 0.000 1.163 42 Y CB -0.876 37.580 38.460 -0.007 0.000 0.974 42 Y HN 0.345 nan 8.280 nan 0.000 0.511 43 K N -0.977 119.544 120.400 0.201 0.000 2.211 43 K HA -0.141 4.179 4.320 -0.001 0.000 0.203 43 K C 1.939 178.640 176.600 0.169 0.000 1.050 43 K CA 1.152 57.526 56.287 0.145 0.000 0.945 43 K CB -0.440 32.127 32.500 0.111 0.000 0.732 43 K HN 0.148 nan 8.250 nan 0.000 0.451 44 L N 2.404 123.721 121.223 0.156 0.000 2.027 44 L HA -0.168 4.171 4.340 -0.001 0.000 0.206 44 L C 2.376 179.368 176.870 0.202 0.000 1.074 44 L CA 1.739 56.698 54.840 0.198 0.000 0.745 44 L CB -0.614 41.485 42.059 0.067 0.000 0.898 44 L HN 0.243 nan 8.230 nan 0.000 0.433 45 Q N -1.409 118.474 119.800 0.137 0.000 2.049 45 Q HA -0.236 4.104 4.340 -0.001 0.000 0.198 45 Q C 1.786 177.809 176.000 0.038 0.000 0.971 45 Q CA 1.616 57.477 55.803 0.098 0.000 0.833 45 Q CB -0.722 28.103 28.738 0.144 0.000 0.896 45 Q HN 0.486 nan 8.270 nan 0.000 0.434 46 D N 1.349 121.789 120.400 0.067 0.000 2.133 46 D HA -0.143 4.496 4.640 -0.001 0.000 0.195 46 D C 1.958 178.212 176.300 -0.078 0.000 0.997 46 D CA 1.742 55.744 54.000 0.004 0.000 0.840 46 D CB -0.487 40.326 40.800 0.021 0.000 0.947 46 D HN 0.383 nan 8.370 nan 0.000 0.452 47 G N -1.110 107.621 108.800 -0.116 0.000 2.679 47 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.212 47 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.212 47 G C 0.375 174.850 174.900 -0.708 0.000 1.137 47 G CA 0.596 45.461 45.100 -0.393 0.000 0.787 47 G HN 0.308 nan 8.290 nan 0.000 0.534 48 N N -0.559 117.867 118.700 -0.456 0.000 2.861 48 N HA -0.117 4.623 4.740 -0.001 0.000 0.247 48 N C 0.525 175.811 175.510 -0.373 0.000 1.117 48 N CA 0.727 53.577 53.050 -0.333 0.000 0.703 48 N CB -1.561 36.785 38.487 -0.236 0.000 1.052 48 N HN 0.539 nan 8.380 nan 0.000 0.555 49 H N -0.635 118.402 119.070 -0.056 0.000 2.486 49 H HA 0.235 4.791 4.556 -0.001 0.000 0.287 49 H C 0.774 176.051 175.328 -0.086 0.000 1.010 49 H CA 0.427 56.425 56.048 -0.084 0.000 1.324 49 H CB 0.644 30.332 29.762 -0.123 0.000 1.446 49 H HN 0.230 nan 8.280 nan 0.000 0.537 50 L N 2.557 123.815 121.223 0.058 0.000 2.270 50 L HA 0.060 4.400 4.340 -0.001 0.000 0.286 50 L C 1.447 178.296 176.870 -0.035 0.000 1.059 50 L CA -0.396 54.463 54.840 0.031 0.000 0.839 50 L CB 1.446 43.549 42.059 0.074 0.000 1.221 50 L HN 0.049 nan 8.230 nan 0.000 0.431 51 L N 3.697 124.844 121.223 -0.126 0.000 2.064 51 L HA -0.227 4.113 4.340 -0.001 0.000 0.216 51 L C 1.016 177.632 176.870 -0.422 0.000 1.077 51 L CA 2.388 57.018 54.840 -0.351 0.000 0.766 51 L CB -0.252 41.480 42.059 -0.545 0.000 0.890 51 L HN 0.474 nan 8.230 nan 0.000 0.435 52 F N -1.241 118.725 119.950 0.026 0.000 2.814 52 F HA 0.330 4.857 4.527 -0.001 0.000 0.326 52 F C 0.751 176.575 175.800 0.039 0.000 1.159 52 F CA -0.553 57.463 58.000 0.027 0.000 1.234 52 F CB 0.142 39.155 39.000 0.021 0.000 1.016 52 F HN -0.041 nan 8.300 nan 0.000 0.510 53 Q N -0.305 119.600 119.800 0.175 0.000 2.429 53 Q HA -0.200 4.139 4.340 -0.001 0.000 0.232 53 Q C -0.433 175.663 176.000 0.160 0.000 0.724 53 Q CA 0.864 56.756 55.803 0.149 0.000 1.287 53 Q CB -1.989 26.839 28.738 0.149 0.000 1.429 53 Q HN 0.647 nan 8.270 nan 0.000 0.721 54 Q N -1.057 118.843 119.800 0.167 0.000 2.553 54 Q HA 0.809 5.148 4.340 -0.001 0.000 0.293 54 Q C -0.128 175.979 176.000 0.179 0.000 1.038 54 Q CA -0.778 55.128 55.803 0.171 0.000 0.777 54 Q CB 2.277 31.094 28.738 0.132 0.000 1.487 54 Q HN 0.071 nan 8.270 nan 0.000 0.426 55 V N -2.616 117.431 119.914 0.222 0.000 2.732 55 V HA 0.642 4.761 4.120 -0.001 0.000 0.310 55 V C -2.538 173.736 176.094 0.300 0.000 1.053 55 V CA -2.505 59.970 62.300 0.292 0.000 0.957 55 V CB 0.731 32.810 31.823 0.427 0.000 1.018 55 V HN 0.572 nan 8.190 nan 0.000 0.452 56 P HA 0.273 nan 4.420 nan 0.000 0.268 56 P C -0.634 176.755 177.300 0.147 0.000 1.205 56 P CA 0.136 63.339 63.100 0.172 0.000 0.771 56 P CB 0.341 32.026 31.700 -0.024 0.000 0.858 57 M N 3.326 123.035 119.600 0.181 0.000 2.393 57 M HA 0.424 4.904 4.480 -0.001 0.000 0.299 57 M C -1.883 174.514 176.300 0.162 0.000 1.103 57 M CA -0.889 54.496 55.300 0.141 0.000 0.910 57 M CB 2.277 34.941 32.600 0.108 0.000 1.659 57 M HN -0.000 nan 8.290 nan 0.000 0.445 58 V N 4.277 124.247 119.914 0.094 0.000 2.623 58 V HA 0.359 4.478 4.120 -0.001 0.000 0.304 58 V C -0.698 175.428 176.094 0.054 0.000 1.054 58 V CA -0.761 61.581 62.300 0.069 0.000 0.882 58 V CB 2.297 34.115 31.823 -0.009 0.000 1.002 58 V HN 0.795 nan 8.190 nan 0.000 0.424 59 E N 5.683 125.933 120.200 0.084 0.000 2.105 59 E HA 0.544 4.894 4.350 -0.001 0.000 0.285 59 E C -0.810 175.813 176.600 0.038 0.000 1.055 59 E CA -0.133 56.301 56.400 0.057 0.000 0.843 59 E CB 1.980 31.731 29.700 0.085 0.000 1.067 59 E HN 0.428 nan 8.360 nan 0.000 0.398 60 I N 2.612 123.190 120.570 0.013 0.000 2.722 60 I HA 0.061 4.230 4.170 -0.001 0.000 0.292 60 I C -1.131 175.001 176.117 0.025 0.000 1.267 60 I CA -0.433 60.894 61.300 0.046 0.000 1.036 60 I CB 1.934 39.981 38.000 0.077 0.000 1.281 60 I HN 0.445 nan 8.210 nan 0.000 0.423 61 D N 5.372 125.822 120.400 0.083 0.000 2.751 61 D HA -0.185 4.454 4.640 -0.001 0.000 0.233 61 D C 0.970 177.287 176.300 0.027 0.000 1.149 61 D CA 1.703 55.753 54.000 0.084 0.000 0.682 61 D CB -1.237 39.675 40.800 0.186 0.000 1.068 61 D HN 1.191 nan 8.370 nan 0.000 0.429 62 G N -1.291 107.521 108.800 0.019 0.000 2.179 62 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.257 62 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.257 62 G C 0.299 175.189 174.900 -0.018 0.000 1.010 62 G CA 0.940 46.044 45.100 0.007 0.000 0.736 62 G HN 0.466 nan 8.290 nan 0.000 0.513 63 M N -1.147 118.426 119.600 -0.045 0.000 2.724 63 M HA 0.574 5.054 4.480 -0.001 0.000 0.310 63 M C 0.113 176.381 176.300 -0.054 0.000 1.217 63 M CA -0.713 54.541 55.300 -0.076 0.000 0.894 63 M CB 1.954 34.456 32.600 -0.164 0.000 1.719 63 M HN -0.050 nan 8.290 nan 0.000 0.479 64 K N 2.561 122.929 120.400 -0.053 0.000 2.484 64 K HA 0.488 4.807 4.320 -0.001 0.000 0.226 64 K C -1.419 175.155 176.600 -0.043 0.000 1.031 64 K CA -0.228 56.044 56.287 -0.026 0.000 1.026 64 K CB 0.285 32.784 32.500 -0.001 0.000 1.412 64 K HN 0.547 nan 8.250 nan 0.000 0.492 65 L N 2.541 123.732 121.223 -0.052 0.000 2.397 65 L HA 0.345 4.685 4.340 -0.001 0.000 0.271 65 L C 0.466 177.335 176.870 -0.003 0.000 1.148 65 L CA -0.790 54.019 54.840 -0.052 0.000 0.825 65 L CB 0.459 42.465 42.059 -0.090 0.000 1.117 65 L HN 0.200 nan 8.230 nan 0.000 0.456 66 V N -0.128 119.793 119.914 0.011 0.000 3.001 66 V HA 0.623 4.742 4.120 -0.001 0.000 0.314 66 V C -0.948 175.191 176.094 0.076 0.000 1.099 66 V CA -0.783 61.551 62.300 0.057 0.000 0.989 66 V CB 1.869 33.742 31.823 0.083 0.000 1.040 66 V HN 0.839 nan 8.190 nan 0.000 0.434 67 Q N 1.107 120.954 119.800 0.079 0.000 2.238 67 Q HA -0.119 4.220 4.340 -0.001 0.000 0.293 67 Q C 0.857 176.855 176.000 -0.003 0.000 1.068 67 Q CA 0.805 56.640 55.803 0.053 0.000 0.653 67 Q CB -1.773 27.012 28.738 0.079 0.000 0.781 67 Q HN 1.245 nan 8.270 nan 0.000 0.319 68 T N 1.218 115.758 114.554 -0.023 0.000 2.624 68 T HA -0.253 4.097 4.350 -0.001 0.000 0.268 68 T C 1.698 176.330 174.700 -0.114 0.000 1.041 68 T CA 1.945 64.008 62.100 -0.062 0.000 1.159 68 T CB -0.032 68.800 68.868 -0.059 0.000 0.863 68 T HN 0.503 nan 8.240 nan 0.000 0.434 69 R N 1.045 121.458 120.500 -0.145 0.000 2.105 69 R HA -0.046 4.294 4.340 -0.001 0.000 0.239 69 R C 2.971 178.958 176.300 -0.521 0.000 1.135 69 R CA 1.497 57.401 56.100 -0.327 0.000 0.967 69 R CB -0.559 29.594 30.300 -0.245 0.000 0.861 69 R HN 0.300 nan 8.270 nan 0.000 0.442 70 S N 1.043 116.617 115.700 -0.210 0.000 2.368 70 S HA -0.100 4.369 4.470 -0.001 0.000 0.225 70 S C 2.005 176.618 174.600 0.022 0.000 1.030 70 S CA 1.139 59.306 58.200 -0.056 0.000 0.999 70 S CB -0.146 63.078 63.200 0.039 0.000 0.844 70 S HN 0.199 nan 8.310 nan 0.000 0.459 71 I N 1.319 121.887 120.570 -0.004 0.000 2.163 71 I HA -0.175 3.994 4.170 -0.001 0.000 0.240 71 I C 2.030 178.201 176.117 0.091 0.000 1.081 71 I CA 1.056 62.389 61.300 0.055 0.000 1.353 71 I CB -0.402 37.598 38.000 0.000 0.000 1.054 71 I HN 0.214 nan 8.210 nan 0.000 0.407 72 L N -0.227 120.986 121.223 -0.017 0.000 2.079 72 L HA -0.264 4.075 4.340 -0.001 0.000 0.210 72 L C 2.529 179.468 176.870 0.116 0.000 1.081 72 L CA 1.682 56.518 54.840 -0.007 0.000 0.752 72 L CB -1.083 40.928 42.059 -0.081 0.000 0.896 72 L HN 0.358 nan 8.230 nan 0.000 0.433 73 H N -2.317 116.843 119.070 0.150 0.000 2.387 73 H HA -0.219 4.336 4.556 -0.001 0.000 0.299 73 H C 2.080 177.584 175.328 0.294 0.000 1.090 73 H CA 1.383 57.608 56.048 0.296 0.000 1.332 73 H CB -0.049 29.941 29.762 0.380 0.000 1.386 73 H HN 0.268 nan 8.280 nan 0.000 0.516 74 Y N 1.681 122.128 120.300 0.245 0.000 2.070 74 Y HA -0.248 4.302 4.550 -0.000 0.000 0.279 74 Y C 2.299 178.305 175.900 0.178 0.000 1.134 74 Y CA 1.564 59.771 58.100 0.178 0.000 1.113 74 Y CB -0.599 37.929 38.460 0.113 0.000 0.981 74 Y HN 0.033 nan 8.280 nan 0.000 0.487 75 I N 0.463 121.105 120.570 0.121 0.000 2.194 75 I HA -0.413 3.757 4.170 -0.001 0.000 0.246 75 I C 2.678 178.832 176.117 0.062 0.000 1.093 75 I CA 1.412 62.733 61.300 0.036 0.000 1.355 75 I CB -0.954 37.071 38.000 0.042 0.000 1.046 75 I HN 0.400 nan 8.210 nan 0.000 0.413 76 A N 0.401 123.258 122.820 0.063 0.000 1.883 76 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 76 A C 2.041 179.709 177.584 0.140 0.000 1.186 76 A CA 2.233 54.303 52.037 0.055 0.000 0.624 76 A CB -0.628 18.328 19.000 -0.074 0.000 0.822 76 A HN 0.357 nan 8.150 nan 0.000 0.444 77 D N -0.599 119.904 120.400 0.170 0.000 2.178 77 D HA -0.073 4.567 4.640 -0.001 0.000 0.202 77 D C 1.649 177.906 176.300 -0.071 0.000 0.974 77 D CA 0.832 54.883 54.000 0.086 0.000 0.841 77 D CB -0.069 40.771 40.800 0.067 0.000 0.953 77 D HN 0.151 nan 8.370 nan 0.000 0.478 78 K N 0.071 120.360 120.400 -0.184 0.000 2.365 78 K HA -0.048 4.271 4.320 -0.001 0.000 0.199 78 K C 0.315 176.722 176.600 -0.323 0.000 1.045 78 K CA 0.618 56.728 56.287 -0.295 0.000 0.962 78 K CB -0.090 32.170 32.500 -0.400 0.000 0.759 78 K HN 0.331 nan 8.250 nan 0.000 0.469 79 H N -0.643 118.373 119.070 -0.091 0.000 2.767 79 H HA 0.228 4.783 4.556 -0.000 0.000 0.235 79 H C -0.458 174.844 175.328 -0.043 0.000 1.256 79 H CA -0.489 55.524 56.048 -0.059 0.000 0.957 79 H CB -0.183 29.547 29.762 -0.053 0.000 2.117 79 H HN 0.125 nan 8.280 nan 0.000 0.602 80 N N 1.325 120.063 118.700 0.062 0.000 2.735 80 N HA -0.186 4.553 4.740 -0.001 0.000 0.248 80 N C -0.236 175.289 175.510 0.025 0.000 1.083 80 N CA 0.240 53.312 53.050 0.037 0.000 0.703 80 N CB -0.573 37.918 38.487 0.006 0.000 1.005 80 N HN 0.466 nan 8.380 nan 0.000 0.550 81 L N -0.604 120.641 121.223 0.036 0.000 2.693 81 L HA 0.190 4.530 4.340 -0.001 0.000 0.235 81 L C 0.755 177.591 176.870 -0.055 0.000 1.127 81 L CA -0.078 54.743 54.840 -0.031 0.000 0.914 81 L CB 0.097 42.117 42.059 -0.065 0.000 1.193 81 L HN 0.099 nan 8.230 nan 0.000 0.502 82 F N 1.124 121.065 119.950 -0.015 0.000 2.647 82 F HA 0.481 5.007 4.527 -0.002 0.000 0.300 82 F C 1.278 177.056 175.800 -0.036 0.000 1.106 82 F CA -0.292 57.695 58.000 -0.022 0.000 1.313 82 F CB -0.051 38.931 39.000 -0.030 0.000 1.007 82 F HN 0.082 nan 8.300 nan 0.000 0.536 83 G N 1.251 110.153 108.800 0.170 0.000 2.681 83 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.220 83 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.220 83 G C 0.506 175.436 174.900 0.051 0.000 1.353 83 G CA -0.153 45.006 45.100 0.098 0.000 0.872 83 G HN 0.208 nan 8.290 nan 0.000 0.557 84 K N 0.319 120.731 120.400 0.020 0.000 2.520 84 K HA 0.204 4.524 4.320 -0.001 0.000 0.206 84 K C 0.450 177.041 176.600 -0.015 0.000 1.122 84 K CA 0.560 56.845 56.287 -0.003 0.000 1.045 84 K CB 0.929 33.423 32.500 -0.009 0.000 0.932 84 K HN 0.951 nan 8.250 nan 0.000 0.571 85 N N -1.579 117.111 118.700 -0.017 0.000 3.261 85 N HA 0.023 4.763 4.740 -0.001 0.000 0.248 85 N C 0.161 175.641 175.510 -0.049 0.000 1.498 85 N CA -0.744 52.286 53.050 -0.034 0.000 0.884 85 N CB 0.211 38.683 38.487 -0.024 0.000 1.428 85 N HN -0.180 nan 8.380 nan 0.000 0.517 86 L N 0.124 121.313 121.223 -0.057 0.000 2.012 86 L HA 0.058 4.397 4.340 -0.001 0.000 0.210 86 L C 1.695 178.533 176.870 -0.053 0.000 1.073 86 L CA 1.946 56.744 54.840 -0.071 0.000 0.748 86 L CB -0.763 41.258 42.059 -0.065 0.000 0.891 86 L HN 0.616 nan 8.230 nan 0.000 0.431 87 K N 0.056 120.436 120.400 -0.034 0.000 2.032 87 K HA -0.160 4.160 4.320 -0.001 0.000 0.209 87 K C 2.007 178.594 176.600 -0.021 0.000 1.048 87 K CA 1.588 57.861 56.287 -0.024 0.000 0.927 87 K CB -0.526 31.968 32.500 -0.010 0.000 0.712 87 K HN 0.512 nan 8.250 nan 0.000 0.441 88 E N 0.391 120.587 120.200 -0.007 0.000 2.012 88 E HA -0.208 4.141 4.350 -0.001 0.000 0.197 88 E C 2.291 178.903 176.600 0.021 0.000 1.007 88 E CA 1.134 57.542 56.400 0.013 0.000 0.816 88 E CB -0.181 29.536 29.700 0.029 0.000 0.762 88 E HN 0.208 nan 8.360 nan 0.000 0.451 89 R N 0.225 120.742 120.500 0.028 0.000 2.134 89 R HA -0.196 4.144 4.340 -0.001 0.000 0.248 89 R C 2.406 178.731 176.300 0.042 0.000 1.143 89 R CA 2.243 58.374 56.100 0.052 0.000 0.957 89 R CB -0.380 29.826 30.300 -0.156 0.000 0.867 89 R HN 0.166 nan 8.270 nan 0.000 0.441 90 T N 1.229 115.759 114.554 -0.040 0.000 2.720 90 T HA -0.146 4.204 4.350 -0.001 0.000 0.268 90 T C 1.757 176.393 174.700 -0.107 0.000 1.037 90 T CA 1.468 63.534 62.100 -0.056 0.000 1.144 90 T CB -0.115 68.718 68.868 -0.058 0.000 0.864 90 T HN 0.187 nan 8.240 nan 0.000 0.444 91 L N 0.388 121.500 121.223 -0.185 0.000 2.005 91 L HA -0.013 4.327 4.340 -0.001 0.000 0.207 91 L C 2.568 179.009 176.870 -0.716 0.000 1.072 91 L CA 1.098 55.630 54.840 -0.513 0.000 0.744 91 L CB -0.626 41.172 42.059 -0.436 0.000 0.895 91 L HN 0.237 nan 8.230 nan 0.000 0.433 92 I N 0.091 120.489 120.570 -0.286 0.000 2.194 92 I HA -0.350 3.819 4.170 -0.001 0.000 0.246 92 I C 2.319 178.425 176.117 -0.019 0.000 1.093 92 I CA 1.698 62.940 61.300 -0.097 0.000 1.355 92 I CB -0.706 37.329 38.000 0.059 0.000 1.046 92 I HN 0.402 nan 8.210 nan 0.000 0.413 93 D N 1.210 121.657 120.400 0.077 0.000 2.087 93 D HA -0.205 4.434 4.640 -0.001 0.000 0.192 93 D C 2.317 178.673 176.300 0.094 0.000 0.993 93 D CA 1.743 55.827 54.000 0.140 0.000 0.828 93 D CB -0.133 40.754 40.800 0.145 0.000 0.968 93 D HN 0.194 nan 8.370 nan 0.000 0.448 94 M N -0.788 118.818 119.600 0.010 0.000 2.108 94 M HA -0.204 4.275 4.480 -0.001 0.000 0.261 94 M C 2.130 178.595 176.300 0.274 0.000 1.066 94 M CA 1.094 56.450 55.300 0.092 0.000 1.107 94 M CB -0.324 32.305 32.600 0.049 0.000 1.356 94 M HN 0.133 nan 8.290 nan 0.000 0.406 95 Y N -0.229 120.187 120.300 0.193 0.000 2.165 95 Y HA -0.171 4.378 4.550 -0.001 0.000 0.286 95 Y C 2.546 178.574 175.900 0.214 0.000 1.155 95 Y CA 0.832 59.105 58.100 0.288 0.000 1.164 95 Y CB -1.592 37.040 38.460 0.287 0.000 0.978 95 Y HN 0.002 nan 8.280 nan 0.000 0.513 96 V N 0.165 120.258 119.914 0.299 0.000 2.261 96 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 96 V C 2.378 178.558 176.094 0.144 0.000 1.047 96 V CA 2.052 64.448 62.300 0.161 0.000 1.015 96 V CB -0.510 31.369 31.823 0.093 0.000 0.642 96 V HN 0.248 nan 8.190 nan 0.000 0.446 97 E N 0.768 121.067 120.200 0.165 0.000 2.058 97 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 97 E C 2.368 179.050 176.600 0.137 0.000 0.997 97 E CA 1.640 58.122 56.400 0.136 0.000 0.801 97 E CB -1.090 28.694 29.700 0.139 0.000 0.746 97 E HN 0.594 nan 8.360 nan 0.000 0.450 98 G N 0.555 109.484 108.800 0.217 0.000 2.446 98 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.217 98 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.217 98 G C 1.709 176.660 174.900 0.085 0.000 1.168 98 G CA 1.712 46.979 45.100 0.279 0.000 0.771 98 G HN 0.289 nan 8.290 nan 0.000 0.551 99 T N 1.418 116.028 114.554 0.094 0.000 2.746 99 T HA -0.017 4.332 4.350 -0.001 0.000 0.267 99 T C 2.370 176.978 174.700 -0.154 0.000 1.039 99 T CA 0.752 62.799 62.100 -0.089 0.000 1.142 99 T CB -0.222 68.638 68.868 -0.014 0.000 0.866 99 T HN 0.126 nan 8.240 nan 0.000 0.444 100 L N 0.992 122.178 121.223 -0.063 0.000 2.129 100 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 100 L C 2.314 179.142 176.870 -0.071 0.000 1.087 100 L CA 1.304 56.109 54.840 -0.058 0.000 0.757 100 L CB -0.609 41.441 42.059 -0.015 0.000 0.896 100 L HN 0.219 nan 8.230 nan 0.000 0.434 101 D N -0.333 120.025 120.400 -0.071 0.000 2.178 101 D HA -0.165 4.475 4.640 -0.001 0.000 0.202 101 D C 1.970 178.193 176.300 -0.130 0.000 0.974 101 D CA 0.913 54.880 54.000 -0.054 0.000 0.841 101 D CB 0.018 40.839 40.800 0.036 0.000 0.953 101 D HN 0.186 nan 8.370 nan 0.000 0.478 102 L N 0.228 121.258 121.223 -0.321 0.000 2.095 102 L HA 0.009 4.348 4.340 -0.001 0.000 0.204 102 L C 1.948 178.707 176.870 -0.184 0.000 1.080 102 L CA 1.010 55.643 54.840 -0.345 0.000 0.759 102 L CB -0.573 41.071 42.059 -0.693 0.000 0.914 102 L HN -0.039 nan 8.230 nan 0.000 0.439 103 L N 0.063 121.187 121.223 -0.164 0.000 2.189 103 L HA -0.224 4.116 4.340 -0.001 0.000 0.214 103 L C 2.379 179.223 176.870 -0.043 0.000 1.097 103 L CA 1.875 56.657 54.840 -0.097 0.000 0.764 103 L CB -0.775 41.228 42.059 -0.093 0.000 0.900 103 L HN 0.458 nan 8.230 nan 0.000 0.436 104 E N -0.369 119.808 120.200 -0.039 0.000 2.085 104 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 104 E C 2.141 178.761 176.600 0.033 0.000 0.994 104 E CA 1.595 57.996 56.400 0.001 0.000 0.801 104 E CB -0.389 29.308 29.700 -0.004 0.000 0.743 104 E HN 0.592 nan 8.360 nan 0.000 0.453 105 L N -0.125 121.109 121.223 0.018 0.000 2.127 105 L HA -0.209 4.131 4.340 -0.001 0.000 0.211 105 L C 2.451 179.376 176.870 0.091 0.000 1.089 105 L CA 0.941 55.812 54.840 0.052 0.000 0.757 105 L CB -0.503 41.565 42.059 0.016 0.000 0.899 105 L HN 0.239 nan 8.230 nan 0.000 0.434 106 L N -0.520 120.732 121.223 0.048 0.000 2.044 106 L HA -0.189 4.151 4.340 -0.001 0.000 0.205 106 L C 2.530 179.484 176.870 0.140 0.000 1.075 106 L CA 1.063 55.938 54.840 0.059 0.000 0.747 106 L CB -0.281 41.782 42.059 0.007 0.000 0.903 106 L HN 0.194 nan 8.230 nan 0.000 0.435 107 I N -0.263 120.379 120.570 0.121 0.000 2.264 107 I HA -0.323 3.847 4.170 -0.001 0.000 0.248 107 I C 2.388 178.651 176.117 0.244 0.000 1.111 107 I CA 1.641 63.041 61.300 0.166 0.000 1.382 107 I CB -0.292 37.774 38.000 0.109 0.000 1.060 107 I HN 0.368 nan 8.210 nan 0.000 0.418 108 M N -1.177 118.548 119.600 0.207 0.000 2.447 108 M HA -0.095 4.384 4.480 -0.001 0.000 0.264 108 M C 2.287 178.765 176.300 0.297 0.000 1.095 108 M CA 0.797 56.238 55.300 0.235 0.000 1.125 108 M CB -0.803 31.879 32.600 0.137 0.000 1.389 108 M HN 0.241 nan 8.290 nan 0.000 0.459 109 H N 2.296 121.459 119.070 0.155 0.000 2.267 109 H HA -0.166 4.390 4.556 -0.001 0.000 0.291 109 H C -0.870 174.503 175.328 0.075 0.000 1.094 109 H CA 2.777 58.885 56.048 0.100 0.000 1.227 109 H CB -1.281 28.517 29.762 0.059 0.000 1.351 109 H HN 0.125 nan 8.280 nan 0.000 0.483 110 P HA -0.144 nan 4.420 nan 0.000 0.220 110 P C 0.624 177.662 177.300 -0.437 0.000 1.144 110 P CA 1.337 64.274 63.100 -0.271 0.000 0.800 110 P CB -0.536 30.922 31.700 -0.404 0.000 0.772 111 F N -1.251 118.691 119.950 -0.013 0.000 2.660 111 F HA 0.212 4.739 4.527 -0.001 0.000 0.297 111 F C 1.235 177.050 175.800 0.026 0.000 1.132 111 F CA -0.289 57.732 58.000 0.034 0.000 1.372 111 F CB -0.291 38.711 39.000 0.003 0.000 1.003 111 F HN -0.197 nan 8.300 nan 0.000 0.524 112 L N 0.472 121.715 121.223 0.033 0.000 2.399 112 L HA 0.367 4.706 4.340 -0.001 0.000 0.265 112 L C 0.053 176.912 176.870 -0.018 0.000 1.089 112 L CA -1.225 53.608 54.840 -0.011 0.000 0.802 112 L CB 1.088 43.061 42.059 -0.144 0.000 1.180 112 L HN -0.131 nan 8.230 nan 0.000 0.454 113 K N 2.747 123.147 120.400 -0.001 0.000 2.278 113 K HA 0.147 4.467 4.320 -0.001 0.000 0.289 113 K C -1.660 174.928 176.600 -0.020 0.000 1.080 113 K CA -1.766 54.520 56.287 -0.001 0.000 0.934 113 K CB -0.036 32.469 32.500 0.009 0.000 1.093 113 K HN 0.207 nan 8.250 nan 0.000 0.459 114 P HA -0.398 nan 4.420 nan 0.000 0.235 114 P C 0.792 178.088 177.300 -0.007 0.000 1.143 114 P CA 1.877 64.961 63.100 -0.026 0.000 0.925 114 P CB 0.248 31.941 31.700 -0.012 0.000 0.765 115 D N -0.846 119.554 120.400 -0.001 0.000 2.117 115 D HA -0.164 4.475 4.640 -0.001 0.000 0.198 115 D C 1.321 177.630 176.300 0.015 0.000 0.982 115 D CA 1.571 55.577 54.000 0.009 0.000 0.828 115 D CB -0.857 39.948 40.800 0.008 0.000 0.967 115 D HN 0.070 nan 8.370 nan 0.000 0.464 116 D N -0.103 120.302 120.400 0.008 0.000 2.277 116 D HA -0.068 4.572 4.640 -0.001 0.000 0.208 116 D C 2.086 178.400 176.300 0.023 0.000 0.962 116 D CA 0.375 54.385 54.000 0.016 0.000 0.865 116 D CB -0.233 40.574 40.800 0.011 0.000 0.939 116 D HN 0.464 nan 8.370 nan 0.000 0.510 117 Q N 0.121 119.914 119.800 -0.012 0.000 2.135 117 Q HA -0.236 4.104 4.340 -0.001 0.000 0.204 117 Q C 1.975 178.094 176.000 0.199 0.000 0.981 117 Q CA 1.221 57.022 55.803 -0.004 0.000 0.856 117 Q CB -0.057 28.616 28.738 -0.107 0.000 0.902 117 Q HN 0.214 nan 8.270 nan 0.000 0.425 118 Q N 0.907 120.773 119.800 0.111 0.000 2.049 118 Q HA -0.137 4.203 4.340 -0.001 0.000 0.198 118 Q C 1.977 178.029 176.000 0.087 0.000 0.971 118 Q CA 1.205 57.070 55.803 0.103 0.000 0.833 118 Q CB -0.031 28.747 28.738 0.067 0.000 0.896 118 Q HN -0.005 nan 8.270 nan 0.000 0.434 119 K N 0.505 120.946 120.400 0.069 0.000 2.074 119 K HA -0.211 4.109 4.320 -0.001 0.000 0.209 119 K C 1.658 178.298 176.600 0.067 0.000 1.048 119 K CA 1.633 57.954 56.287 0.056 0.000 0.926 119 K CB -0.115 32.411 32.500 0.044 0.000 0.713 119 K HN 0.243 nan 8.250 nan 0.000 0.444 120 E N 0.445 120.704 120.200 0.098 0.000 2.153 120 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 120 E C 2.141 178.799 176.600 0.096 0.000 0.988 120 E CA 0.818 57.291 56.400 0.122 0.000 0.811 120 E CB -0.214 29.600 29.700 0.189 0.000 0.746 120 E HN 0.123 nan 8.360 nan 0.000 0.466 121 V N 0.756 120.723 119.914 0.087 0.000 2.307 121 V HA -0.214 3.906 4.120 -0.001 0.000 0.245 121 V C 2.582 178.682 176.094 0.009 0.000 1.045 121 V CA 1.254 63.557 62.300 0.006 0.000 1.024 121 V CB -0.562 31.265 31.823 0.006 0.000 0.651 121 V HN 0.064 nan 8.190 nan 0.000 0.449 122 V N 0.707 120.638 119.914 0.028 0.000 2.324 122 V HA -0.353 3.766 4.120 -0.001 0.000 0.250 122 V C 2.336 178.441 176.094 0.018 0.000 1.060 122 V CA 2.688 65.001 62.300 0.023 0.000 1.042 122 V CB -1.005 30.835 31.823 0.028 0.000 0.650 122 V HN 0.695 nan 8.190 nan 0.000 0.450 123 N N -0.214 118.501 118.700 0.025 0.000 2.120 123 N HA -0.187 4.552 4.740 -0.001 0.000 0.188 123 N C 1.813 177.326 175.510 0.005 0.000 1.024 123 N CA 1.871 54.933 53.050 0.020 0.000 0.852 123 N CB -0.215 38.290 38.487 0.029 0.000 1.003 123 N HN 0.476 nan 8.380 nan 0.000 0.424 124 M N -0.227 119.370 119.600 -0.006 0.000 2.080 124 M HA -0.147 4.332 4.480 -0.001 0.000 0.260 124 M C 2.312 178.576 176.300 -0.059 0.000 1.068 124 M CA 1.728 57.006 55.300 -0.037 0.000 1.109 124 M CB -0.644 31.921 32.600 -0.058 0.000 1.342 124 M HN 0.246 nan 8.290 nan 0.000 0.405 125 A N 0.644 123.443 122.820 -0.034 0.000 1.892 125 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 125 A C 2.098 179.666 177.584 -0.026 0.000 1.188 125 A CA 1.958 53.981 52.037 -0.023 0.000 0.631 125 A CB -0.853 18.154 19.000 0.012 0.000 0.822 125 A HN 0.654 nan 8.150 nan 0.000 0.447 126 Q N -0.508 119.285 119.800 -0.011 0.000 2.046 126 Q HA -0.142 4.198 4.340 -0.001 0.000 0.200 126 Q C 2.049 178.032 176.000 -0.029 0.000 0.975 126 Q CA 1.327 57.126 55.803 -0.007 0.000 0.836 126 Q CB -0.246 28.494 28.738 0.003 0.000 0.896 126 Q HN 0.535 nan 8.270 nan 0.000 0.428 127 K N 0.809 121.195 120.400 -0.024 0.000 2.057 127 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 127 K C 2.145 178.723 176.600 -0.037 0.000 1.049 127 K CA 1.181 57.469 56.287 0.002 0.000 0.931 127 K CB -0.322 32.235 32.500 0.095 0.000 0.714 127 K HN 0.173 nan 8.250 nan 0.000 0.440 128 A N 1.971 124.680 122.820 -0.185 0.000 1.865 128 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 128 A C 2.163 179.390 177.584 -0.594 0.000 1.191 128 A CA 1.318 53.003 52.037 -0.587 0.000 0.623 128 A CB -0.421 18.057 19.000 -0.871 0.000 0.826 128 A HN 0.096 nan 8.150 nan 0.000 0.444 129 I N -0.351 120.071 120.570 -0.247 0.000 2.252 129 I HA -0.177 3.992 4.170 -0.001 0.000 0.245 129 I C 2.333 178.510 176.117 0.101 0.000 1.102 129 I CA 1.320 62.663 61.300 0.071 0.000 1.385 129 I CB -0.960 37.135 38.000 0.158 0.000 1.064 129 I HN 0.319 nan 8.210 nan 0.000 0.414 130 I N -0.471 120.093 120.570 -0.010 0.000 2.556 130 I HA -0.144 4.026 4.170 -0.001 0.000 0.251 130 I C 2.707 178.751 176.117 -0.121 0.000 1.105 130 I CA 0.577 61.862 61.300 -0.025 0.000 1.436 130 I CB -0.135 37.845 38.000 -0.033 0.000 1.139 130 I HN 0.059 nan 8.210 nan 0.000 0.438 131 R N -0.337 120.023 120.500 -0.233 0.000 2.075 131 R HA -0.049 4.290 4.340 -0.001 0.000 0.220 131 R C 2.085 177.964 176.300 -0.703 0.000 1.118 131 R CA 1.318 57.119 56.100 -0.497 0.000 0.986 131 R CB 0.011 29.910 30.300 -0.667 0.000 0.884 131 R HN 0.169 nan 8.270 nan 0.000 0.439 132 Y N -1.254 118.924 120.300 -0.204 0.000 2.259 132 Y HA 0.070 4.619 4.550 -0.001 0.000 0.285 132 Y C 1.917 177.752 175.900 -0.107 0.000 1.130 132 Y CA 0.331 58.308 58.100 -0.205 0.000 1.144 132 Y CB -0.729 37.678 38.460 -0.088 0.000 1.093 132 Y HN -0.132 nan 8.280 nan 0.000 0.507 133 F N 0.603 120.492 119.950 -0.102 0.000 2.106 133 F HA -0.208 4.318 4.527 -0.001 0.000 0.299 133 F C -0.620 174.966 175.800 -0.356 0.000 1.082 133 F CA 1.257 59.014 58.000 -0.405 0.000 1.244 133 F CB -2.496 35.810 39.000 -1.156 0.000 0.997 133 F HN 0.125 nan 8.300 nan 0.000 0.486 134 P HA -0.101 nan 4.420 nan 0.000 0.217 134 P C 2.181 179.434 177.300 -0.078 0.000 1.150 134 P CA 1.253 64.413 63.100 0.100 0.000 0.832 134 P CB -0.050 31.715 31.700 0.108 0.000 0.787 135 V N -1.134 118.616 119.914 -0.273 0.000 2.295 135 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 135 V C 2.233 178.083 176.094 -0.406 0.000 1.049 135 V CA 1.871 63.909 62.300 -0.437 0.000 1.024 135 V CB -1.474 29.900 31.823 -0.748 0.000 0.648 135 V HN -0.053 nan 8.190 nan 0.000 0.447 136 F N 0.635 120.468 119.950 -0.194 0.000 2.102 136 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 136 F C 2.465 178.089 175.800 -0.293 0.000 1.105 136 F CA 1.620 59.441 58.000 -0.298 0.000 1.239 136 F CB -0.968 37.846 39.000 -0.309 0.000 0.991 136 F HN 0.168 nan 8.300 nan 0.000 0.474 137 E N 0.886 121.078 120.200 -0.014 0.000 2.049 137 E HA -0.286 4.063 4.350 -0.001 0.000 0.198 137 E C 2.249 178.713 176.600 -0.228 0.000 1.007 137 E CA 2.013 58.394 56.400 -0.032 0.000 0.809 137 E CB -0.217 29.616 29.700 0.223 0.000 0.749 137 E HN 0.294 nan 8.360 nan 0.000 0.450 138 K N 0.089 120.385 120.400 -0.173 0.000 2.020 138 K HA -0.202 4.117 4.320 -0.001 0.000 0.212 138 K C 2.171 178.600 176.600 -0.284 0.000 1.050 138 K CA 1.992 58.145 56.287 -0.223 0.000 0.929 138 K CB -0.363 32.049 32.500 -0.146 0.000 0.714 138 K HN 0.205 nan 8.250 nan 0.000 0.443 139 I N 1.005 121.431 120.570 -0.240 0.000 2.118 139 I HA -0.348 3.822 4.170 -0.001 0.000 0.241 139 I C 2.285 178.093 176.117 -0.515 0.000 1.070 139 I CA 1.393 62.549 61.300 -0.240 0.000 1.327 139 I CB -0.221 37.700 38.000 -0.131 0.000 1.034 139 I HN 0.256 nan 8.210 nan 0.000 0.405 140 L N -0.082 120.829 121.223 -0.521 0.000 2.046 140 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 140 L C 2.749 179.198 176.870 -0.701 0.000 1.077 140 L CA 1.367 55.823 54.840 -0.640 0.000 0.747 140 L CB -0.571 41.288 42.059 -0.334 0.000 0.896 140 L HN 0.231 nan 8.230 nan 0.000 0.432 141 R N 0.264 120.238 120.500 -0.877 0.000 2.120 141 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 141 R C 1.929 177.915 176.300 -0.524 0.000 1.123 141 R CA 1.363 56.766 56.100 -1.161 0.000 0.975 141 R CB -0.279 29.275 30.300 -1.244 0.000 0.866 141 R HN 0.356 nan 8.270 nan 0.000 0.446 142 G N -1.089 107.465 108.800 -0.410 0.000 2.985 142 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.209 142 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.209 142 G C 0.449 175.300 174.900 -0.083 0.000 1.165 142 G CA 0.452 45.430 45.100 -0.205 0.000 0.776 142 G HN 0.658 nan 8.290 nan 0.000 0.541 143 H N -4.168 114.879 119.070 -0.038 0.000 3.680 143 H HA 0.275 4.831 4.556 -0.000 0.000 0.260 143 H C 1.706 177.059 175.328 0.042 0.000 1.183 143 H CA -0.243 55.815 56.048 0.016 0.000 1.159 143 H CB -0.315 29.471 29.762 0.039 0.000 1.567 143 H HN 0.202 nan 8.280 nan 0.000 0.648 144 G N 0.965 109.892 108.800 0.211 0.000 2.196 144 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.268 144 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.268 144 G C 0.212 175.314 174.900 0.337 0.000 0.975 144 G CA 0.746 45.992 45.100 0.244 0.000 0.648 144 G HN 0.736 nan 8.290 nan 0.000 0.538 145 Q N 0.059 120.249 119.800 0.649 0.000 2.318 145 Q HA 0.630 4.969 4.340 -0.001 0.000 0.222 145 Q C 1.100 177.262 176.000 0.270 0.000 1.003 145 Q CA 0.112 56.103 55.803 0.313 0.000 0.936 145 Q CB 0.712 29.491 28.738 0.069 0.000 1.204 145 Q HN 0.220 nan 8.270 nan 0.000 0.524 146 S N -0.411 115.290 115.700 0.002 0.000 2.631 146 S HA 0.197 4.667 4.470 -0.001 0.000 0.217 146 S C -0.594 173.553 174.600 -0.755 0.000 0.958 146 S CA 0.008 58.007 58.200 -0.335 0.000 0.920 146 S CB -0.111 62.775 63.200 -0.524 0.000 0.776 146 S HN 0.339 nan 8.310 nan 0.000 0.517 147 F N -0.259 119.880 119.950 0.315 0.000 2.588 147 F HA 0.487 5.014 4.527 -0.000 0.000 0.314 147 F C 0.868 176.872 175.800 0.341 0.000 1.069 147 F CA -1.314 56.872 58.000 0.311 0.000 0.931 147 F CB 0.992 40.076 39.000 0.141 0.000 1.260 147 F HN -0.191 nan 8.300 nan 0.000 0.465 148 L N 0.735 122.270 121.223 0.520 0.000 2.056 148 L HA 0.018 4.357 4.340 -0.001 0.000 0.207 148 L C -0.087 177.046 176.870 0.438 0.000 1.078 148 L CA 1.099 56.172 54.840 0.389 0.000 0.749 148 L CB -0.105 42.115 42.059 0.269 0.000 0.901 148 L HN 0.271 nan 8.230 nan 0.000 0.433 149 V N -1.027 119.095 119.914 0.348 0.000 2.638 149 V HA 0.476 4.596 4.120 -0.001 0.000 0.306 149 V C 0.578 176.743 176.094 0.118 0.000 1.052 149 V CA -0.339 62.097 62.300 0.227 0.000 0.885 149 V CB 1.336 33.287 31.823 0.213 0.000 0.999 149 V HN 0.406 nan 8.190 nan 0.000 0.424 150 G N 4.390 113.219 108.800 0.048 0.000 2.321 150 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.287 150 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.287 150 G C 0.643 175.536 174.900 -0.012 0.000 1.018 150 G CA 0.917 46.019 45.100 0.004 0.000 0.855 150 G HN 1.252 nan 8.290 nan 0.000 0.507 151 N N -1.474 117.250 118.700 0.039 0.000 2.681 151 N HA -0.193 4.547 4.740 -0.001 0.000 0.250 151 N C 0.344 175.809 175.510 -0.076 0.000 1.133 151 N CA 2.374 55.512 53.050 0.147 0.000 0.732 151 N CB -0.718 37.823 38.487 0.090 0.000 1.107 151 N HN 1.357 nan 8.380 nan 0.000 0.559 152 Q N -0.695 118.874 119.800 -0.386 0.000 2.416 152 Q HA 0.445 4.785 4.340 -0.001 0.000 0.281 152 Q C -0.938 174.395 176.000 -1.111 0.000 1.067 152 Q CA -0.970 54.261 55.803 -0.953 0.000 0.809 152 Q CB 1.111 29.599 28.738 -0.416 0.000 1.418 152 Q HN 0.122 nan 8.270 nan 0.000 0.411 153 L N 2.816 123.254 121.223 -1.309 0.000 2.525 153 L HA 0.245 4.584 4.340 -0.001 0.000 0.278 153 L C -0.532 176.226 176.870 -0.187 0.000 1.218 153 L CA 1.253 55.823 54.840 -0.451 0.000 0.878 153 L CB 0.797 42.743 42.059 -0.188 0.000 1.127 153 L HN 0.843 nan 8.230 nan 0.000 0.492 154 S N 3.522 119.201 115.700 -0.036 0.000 2.697 154 S HA 0.402 4.872 4.470 -0.001 0.000 0.289 154 S C 0.449 175.021 174.600 -0.046 0.000 1.149 154 S CA -0.544 57.633 58.200 -0.039 0.000 0.850 154 S CB 0.804 64.008 63.200 0.007 0.000 1.151 154 S HN 0.619 nan 8.310 nan 0.000 0.491 155 L N 1.493 122.635 121.223 -0.134 0.000 2.083 155 L HA 0.158 4.497 4.340 -0.001 0.000 0.209 155 L C 2.674 179.490 176.870 -0.091 0.000 1.083 155 L CA 2.561 57.304 54.840 -0.162 0.000 0.752 155 L CB -1.360 40.492 42.059 -0.345 0.000 0.899 155 L HN 0.954 nan 8.230 nan 0.000 0.433 156 A N -0.744 122.056 122.820 -0.033 0.000 1.940 156 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 156 A C 1.994 179.584 177.584 0.009 0.000 1.176 156 A CA 2.011 54.076 52.037 0.047 0.000 0.631 156 A CB -0.797 18.339 19.000 0.226 0.000 0.814 156 A HN 0.578 nan 8.150 nan 0.000 0.446 157 D N -0.134 120.313 120.400 0.078 0.000 2.117 157 D HA -0.103 4.537 4.640 -0.001 0.000 0.198 157 D C 2.110 178.399 176.300 -0.018 0.000 0.982 157 D CA 1.658 55.733 54.000 0.125 0.000 0.828 157 D CB -0.439 40.496 40.800 0.224 0.000 0.967 157 D HN 0.289 nan 8.370 nan 0.000 0.464 158 V N 1.874 121.762 119.914 -0.044 0.000 2.358 158 V HA -0.195 3.925 4.120 -0.001 0.000 0.246 158 V C 2.505 178.434 176.094 -0.274 0.000 1.047 158 V CA 0.939 63.174 62.300 -0.108 0.000 1.035 158 V CB -0.271 31.532 31.823 -0.033 0.000 0.658 158 V HN 0.151 nan 8.190 nan 0.000 0.452 159 I N -0.318 120.125 120.570 -0.211 0.000 2.252 159 I HA -0.157 4.012 4.170 -0.001 0.000 0.245 159 I C 2.395 178.344 176.117 -0.280 0.000 1.102 159 I CA 1.398 62.546 61.300 -0.254 0.000 1.385 159 I CB -1.139 36.771 38.000 -0.151 0.000 1.064 159 I HN 0.326 nan 8.210 nan 0.000 0.414 160 L N 0.917 122.001 121.223 -0.231 0.000 2.012 160 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 160 L C 2.405 179.146 176.870 -0.216 0.000 1.073 160 L CA 1.675 56.369 54.840 -0.243 0.000 0.748 160 L CB -1.000 40.854 42.059 -0.341 0.000 0.891 160 L HN 0.141 nan 8.230 nan 0.000 0.431 161 L N -0.211 120.870 121.223 -0.238 0.000 1.989 161 L HA -0.281 4.058 4.340 -0.001 0.000 0.211 161 L C 2.659 179.249 176.870 -0.467 0.000 1.071 161 L CA 2.458 57.126 54.840 -0.286 0.000 0.749 161 L CB -1.090 40.796 42.059 -0.287 0.000 0.890 161 L HN 0.658 nan 8.230 nan 0.000 0.431 162 Q N -1.345 117.942 119.800 -0.855 0.000 2.062 162 Q HA -0.272 4.068 4.340 -0.001 0.000 0.209 162 Q C 1.879 177.612 176.000 -0.444 0.000 0.996 162 Q CA 3.093 58.239 55.803 -1.096 0.000 0.859 162 Q CB -0.356 27.610 28.738 -1.285 0.000 0.920 162 Q HN 0.606 nan 8.270 nan 0.000 0.415 163 T N 1.136 115.501 114.554 -0.316 0.000 2.737 163 T HA -0.083 4.267 4.350 -0.001 0.000 0.265 163 T C 1.871 176.541 174.700 -0.050 0.000 1.038 163 T CA 1.404 63.414 62.100 -0.150 0.000 1.144 163 T CB -0.239 68.552 68.868 -0.128 0.000 0.866 163 T HN 0.289 nan 8.240 nan 0.000 0.434 164 I N 0.928 121.478 120.570 -0.033 0.000 2.208 164 I HA -0.177 3.993 4.170 -0.001 0.000 0.245 164 I C 2.212 178.349 176.117 0.033 0.000 1.097 164 I CA 1.268 62.601 61.300 0.054 0.000 1.363 164 I CB -0.377 37.597 38.000 -0.043 0.000 1.051 164 I HN 0.218 nan 8.210 nan 0.000 0.413 165 L N 0.201 121.417 121.223 -0.012 0.000 2.056 165 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 165 L C 2.857 179.755 176.870 0.047 0.000 1.078 165 L CA 1.247 56.109 54.840 0.036 0.000 0.749 165 L CB -0.882 41.229 42.059 0.086 0.000 0.901 165 L HN 0.224 nan 8.230 nan 0.000 0.433 166 A N 0.258 123.094 122.820 0.027 0.000 1.940 166 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 166 A C 2.297 179.889 177.584 0.012 0.000 1.176 166 A CA 1.518 53.570 52.037 0.025 0.000 0.631 166 A CB -0.665 18.334 19.000 -0.001 0.000 0.814 166 A HN 0.353 nan 8.150 nan 0.000 0.446 167 L N -0.745 120.492 121.223 0.023 0.000 2.056 167 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 167 L C 2.536 179.431 176.870 0.042 0.000 1.078 167 L CA 1.381 56.237 54.840 0.027 0.000 0.749 167 L CB -0.450 41.657 42.059 0.079 0.000 0.901 167 L HN 0.460 nan 8.230 nan 0.000 0.433 168 E N -0.067 120.170 120.200 0.063 0.000 2.265 168 E HA -0.237 4.113 4.350 -0.001 0.000 0.196 168 E C 1.873 178.496 176.600 0.038 0.000 0.996 168 E CA 0.941 57.376 56.400 0.060 0.000 0.832 168 E CB -0.034 29.701 29.700 0.058 0.000 0.756 168 E HN 0.584 nan 8.360 nan 0.000 0.491 169 E N 0.760 120.977 120.200 0.028 0.000 2.150 169 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 169 E C 1.785 178.387 176.600 0.003 0.000 0.985 169 E CA 0.850 57.261 56.400 0.018 0.000 0.814 169 E CB 0.087 29.796 29.700 0.015 0.000 0.752 169 E HN 0.178 nan 8.360 nan 0.000 0.466 170 K N -0.006 120.387 120.400 -0.012 0.000 2.242 170 K HA 0.159 4.478 4.320 -0.001 0.000 0.200 170 K C 0.544 177.141 176.600 -0.006 0.000 1.050 170 K CA 0.536 56.805 56.287 -0.031 0.000 0.981 170 K CB 0.795 33.238 32.500 -0.096 0.000 0.795 170 K HN 0.047 nan 8.250 nan 0.000 0.477 171 I N 1.952 122.530 120.570 0.015 0.000 2.714 171 I HA 0.139 4.309 4.170 -0.001 0.000 0.276 171 I C -2.270 173.884 176.117 0.060 0.000 1.196 171 I CA -1.889 59.433 61.300 0.037 0.000 1.068 171 I CB 1.876 39.902 38.000 0.043 0.000 1.291 171 I HN -0.199 nan 8.210 nan 0.000 0.530 172 P HA -0.172 nan 4.420 nan 0.000 0.217 172 P C 0.681 178.019 177.300 0.062 0.000 1.148 172 P CA 1.506 64.635 63.100 0.049 0.000 0.828 172 P CB -0.024 31.697 31.700 0.035 0.000 0.783 173 N N -1.288 117.456 118.700 0.072 0.000 2.203 173 N HA 0.044 4.783 4.740 -0.001 0.000 0.207 173 N C 1.389 176.980 175.510 0.135 0.000 1.130 173 N CA -0.305 52.795 53.050 0.085 0.000 0.861 173 N CB -0.868 37.659 38.487 0.066 0.000 1.005 173 N HN 0.101 nan 8.380 nan 0.000 0.507 174 I N 1.112 121.783 120.570 0.168 0.000 2.300 174 I HA -0.222 3.947 4.170 -0.001 0.000 0.252 174 I C 1.872 178.231 176.117 0.402 0.000 1.119 174 I CA 1.232 62.695 61.300 0.273 0.000 1.384 174 I CB 0.118 38.285 38.000 0.279 0.000 1.062 174 I HN 0.123 nan 8.210 nan 0.000 0.426 175 L N -0.277 121.112 121.223 0.276 0.000 2.313 175 L HA -0.142 4.197 4.340 -0.001 0.000 0.214 175 L C 2.578 179.628 176.870 0.299 0.000 1.119 175 L CA 1.067 56.066 54.840 0.264 0.000 0.809 175 L CB -0.696 41.404 42.059 0.070 0.000 0.933 175 L HN 0.477 nan 8.230 nan 0.000 0.449 176 S N 1.305 117.110 115.700 0.176 0.000 2.451 176 S HA -0.396 4.073 4.470 -0.001 0.000 0.272 176 S C 1.835 176.425 174.600 -0.018 0.000 1.136 176 S CA 1.707 59.949 58.200 0.071 0.000 1.209 176 S CB -0.916 62.315 63.200 0.052 0.000 1.130 176 S HN 0.436 nan 8.310 nan 0.000 0.440 177 A N 0.032 122.770 122.820 -0.136 0.000 2.261 177 A HA 0.495 4.815 4.320 -0.001 0.000 0.208 177 A C 0.313 177.422 177.584 -0.791 0.000 1.223 177 A CA -0.076 51.653 52.037 -0.513 0.000 0.833 177 A CB -0.680 17.913 19.000 -0.679 0.000 0.830 177 A HN 0.568 nan 8.150 nan 0.000 0.483 178 F N -0.682 119.289 119.950 0.035 0.000 2.564 178 F HA 0.287 4.813 4.527 -0.001 0.000 0.329 178 F C -1.693 174.112 175.800 0.007 0.000 1.458 178 F CA -2.121 55.899 58.000 0.033 0.000 1.117 178 F CB 0.959 39.950 39.000 -0.015 0.000 1.383 178 F HN 0.012 nan 8.300 nan 0.000 0.571 179 P HA -0.276 nan 4.420 nan 0.000 0.218 179 P C 1.638 178.868 177.300 -0.117 0.000 1.154 179 P CA 1.889 64.960 63.100 -0.048 0.000 0.872 179 P CB 0.128 31.749 31.700 -0.131 0.000 0.790 180 F N -0.577 119.391 119.950 0.030 0.000 2.075 180 F HA -0.116 4.411 4.527 -0.001 0.000 0.297 180 F C 2.750 178.551 175.800 0.001 0.000 1.113 180 F CA 1.200 59.202 58.000 0.004 0.000 1.218 180 F CB -1.427 37.557 39.000 -0.027 0.000 0.984 180 F HN -0.251 nan 8.300 nan 0.000 0.472 181 L N -0.253 121.084 121.223 0.189 0.000 2.081 181 L HA -0.304 4.036 4.340 -0.001 0.000 0.212 181 L C 2.447 179.351 176.870 0.056 0.000 1.080 181 L CA 1.484 56.336 54.840 0.021 0.000 0.754 181 L CB -0.774 41.168 42.059 -0.194 0.000 0.893 181 L HN 0.312 nan 8.230 nan 0.000 0.433 182 Q N -0.525 119.303 119.800 0.047 0.000 2.050 182 Q HA -0.256 4.083 4.340 -0.001 0.000 0.202 182 Q C 2.068 178.077 176.000 0.016 0.000 0.980 182 Q CA 1.539 57.353 55.803 0.018 0.000 0.840 182 Q CB -0.226 28.515 28.738 0.004 0.000 0.898 182 Q HN 0.520 nan 8.270 nan 0.000 0.424 183 E N 0.348 120.549 120.200 0.001 0.000 2.031 183 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 183 E C 1.870 178.494 176.600 0.039 0.000 0.994 183 E CA 1.065 57.459 56.400 -0.009 0.000 0.800 183 E CB -0.187 29.474 29.700 -0.065 0.000 0.752 183 E HN 0.334 nan 8.360 nan 0.000 0.447 184 Y N 1.517 121.780 120.300 -0.061 0.000 2.062 184 Y HA -0.340 4.210 4.550 -0.001 0.000 0.276 184 Y C 2.428 178.273 175.900 -0.091 0.000 1.189 184 Y CA 2.490 60.539 58.100 -0.085 0.000 1.130 184 Y CB -0.797 37.621 38.460 -0.070 0.000 0.959 184 Y HN 0.029 nan 8.280 nan 0.000 0.499 185 T N -0.170 114.403 114.554 0.031 0.000 2.720 185 T HA -0.212 4.137 4.350 -0.001 0.000 0.268 185 T C 2.031 176.675 174.700 -0.093 0.000 1.037 185 T CA 1.793 63.848 62.100 -0.076 0.000 1.144 185 T CB -0.791 68.075 68.868 -0.004 0.000 0.864 185 T HN 0.248 nan 8.240 nan 0.000 0.444 186 V N 1.768 121.648 119.914 -0.056 0.000 2.237 186 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 186 V C 2.466 178.518 176.094 -0.070 0.000 1.046 186 V CA 1.669 63.940 62.300 -0.048 0.000 1.007 186 V CB -0.519 31.283 31.823 -0.035 0.000 0.638 186 V HN 0.520 nan 8.190 nan 0.000 0.445 187 K N 0.042 120.382 120.400 -0.099 0.000 2.044 187 K HA -0.201 4.118 4.320 -0.001 0.000 0.210 187 K C 2.154 178.674 176.600 -0.133 0.000 1.049 187 K CA 1.652 57.870 56.287 -0.115 0.000 0.927 187 K CB -0.575 31.836 32.500 -0.148 0.000 0.713 187 K HN 0.342 nan 8.250 nan 0.000 0.443 188 L N 1.420 122.503 121.223 -0.232 0.000 2.013 188 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 188 L C 2.391 179.228 176.870 -0.055 0.000 1.073 188 L CA 1.477 56.201 54.840 -0.194 0.000 0.753 188 L CB -0.681 41.175 42.059 -0.338 0.000 0.890 188 L HN 0.204 nan 8.230 nan 0.000 0.432 189 S N -0.331 115.345 115.700 -0.040 0.000 2.500 189 S HA -0.091 4.378 4.470 -0.001 0.000 0.239 189 S C 1.439 176.055 174.600 0.027 0.000 0.989 189 S CA 0.796 59.016 58.200 0.034 0.000 0.951 189 S CB -0.427 62.805 63.200 0.052 0.000 0.759 189 S HN 0.501 nan 8.310 nan 0.000 0.523 190 N N 1.208 119.907 118.700 -0.001 0.000 2.446 190 N HA 0.136 4.876 4.740 -0.001 0.000 0.179 190 N C 0.271 175.791 175.510 0.016 0.000 1.054 190 N CA 0.275 53.327 53.050 0.004 0.000 0.905 190 N CB 0.015 38.500 38.487 -0.004 0.000 0.973 190 N HN 0.432 nan 8.380 nan 0.000 0.448 191 I N 3.514 124.099 120.570 0.024 0.000 2.742 191 I HA -0.049 4.121 4.170 -0.001 0.000 0.287 191 I C -1.145 174.994 176.117 0.036 0.000 1.186 191 I CA -1.085 60.239 61.300 0.040 0.000 1.417 191 I CB 0.278 38.314 38.000 0.060 0.000 1.377 191 I HN -0.155 nan 8.210 nan 0.000 0.556 192 P HA -0.272 nan 4.420 nan 0.000 0.217 192 P C 1.593 178.905 177.300 0.020 0.000 1.162 192 P CA 2.229 65.341 63.100 0.020 0.000 0.901 192 P CB -0.293 31.416 31.700 0.016 0.000 0.793 193 T N -1.612 112.953 114.554 0.018 0.000 2.635 193 T HA -0.210 4.139 4.350 -0.001 0.000 0.267 193 T C 1.890 176.606 174.700 0.027 0.000 1.040 193 T CA 1.632 63.739 62.100 0.010 0.000 1.156 193 T CB -1.519 67.346 68.868 -0.005 0.000 0.863 193 T HN 0.056 nan 8.240 nan 0.000 0.430 194 I N 1.656 122.248 120.570 0.037 0.000 2.142 194 I HA -0.175 3.994 4.170 -0.001 0.000 0.240 194 I C 2.933 179.100 176.117 0.083 0.000 1.078 194 I CA 1.763 63.106 61.300 0.072 0.000 1.343 194 I CB -0.500 37.568 38.000 0.113 0.000 1.046 194 I HN 0.287 nan 8.210 nan 0.000 0.405 195 K N 1.425 121.858 120.400 0.054 0.000 2.074 195 K HA -0.233 4.087 4.320 -0.001 0.000 0.209 195 K C 2.290 178.901 176.600 0.018 0.000 1.048 195 K CA 1.667 57.975 56.287 0.035 0.000 0.926 195 K CB -0.036 32.477 32.500 0.021 0.000 0.713 195 K HN 0.284 nan 8.250 nan 0.000 0.444 196 R N -0.566 119.947 120.500 0.021 0.000 2.066 196 R HA -0.117 4.222 4.340 -0.001 0.000 0.232 196 R C 2.340 178.634 176.300 -0.011 0.000 1.131 196 R CA 1.496 57.596 56.100 0.001 0.000 0.955 196 R CB -0.574 29.725 30.300 -0.001 0.000 0.851 196 R HN 0.212 nan 8.270 nan 0.000 0.432 197 F N 1.848 121.706 119.950 -0.153 0.000 2.154 197 F HA -0.158 4.368 4.527 -0.001 0.000 0.301 197 F C 1.794 177.453 175.800 -0.235 0.000 1.087 197 F CA 1.416 59.272 58.000 -0.240 0.000 1.274 197 F CB -0.088 38.680 39.000 -0.387 0.000 1.009 197 F HN -0.089 nan 8.300 nan 0.000 0.485 198 L N -0.576 120.583 121.223 -0.107 0.000 2.240 198 L HA -0.045 4.294 4.340 -0.001 0.000 0.211 198 L C 1.284 178.066 176.870 -0.147 0.000 1.106 198 L CA 0.409 55.164 54.840 -0.142 0.000 0.793 198 L CB -0.628 41.432 42.059 0.002 0.000 0.927 198 L HN 0.043 nan 8.230 nan 0.000 0.446 199 E N 0.104 120.237 120.200 -0.111 0.000 0.000 199 E HA 0.090 4.439 4.350 -0.001 0.000 0.000 199 E C -2.138 174.382 176.600 -0.133 0.000 0.000 199 E CA -1.575 54.768 56.400 -0.094 0.000 0.000 199 E CB -0.005 29.658 29.700 -0.061 0.000 0.000 199 E HN -0.043 nan 8.360 nan 0.000 0.000 200 P HA 0.133 nan 4.420 nan 0.000 0.279 200 P C -0.291 176.947 177.300 -0.104 0.000 1.252 200 P CA 0.123 63.160 63.100 -0.105 0.000 0.811 200 P CB 0.775 32.430 31.700 -0.074 0.000 1.035 201 G N 0.405 109.141 108.800 -0.106 0.000 2.221 201 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.265 201 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.265 201 G C 0.214 175.041 174.900 -0.121 0.000 1.041 201 G CA 0.356 45.399 45.100 -0.095 0.000 0.807 201 G HN 0.763 nan 8.290 nan 0.000 0.502 202 S N -1.423 114.170 115.700 -0.180 0.000 2.713 202 S HA 0.679 5.148 4.470 -0.001 0.000 0.283 202 S C 0.994 175.477 174.600 -0.196 0.000 1.161 202 S CA -0.429 57.636 58.200 -0.224 0.000 0.999 202 S CB 1.763 64.718 63.200 -0.408 0.000 1.039 202 S HN 0.233 nan 8.310 nan 0.000 0.548 203 K N -0.036 120.304 120.400 -0.100 0.000 2.487 203 K HA 0.073 4.392 4.320 -0.001 0.000 0.192 203 K C 0.377 177.019 176.600 0.070 0.000 1.027 203 K CA 0.039 56.357 56.287 0.053 0.000 1.054 203 K CB -0.122 32.436 32.500 0.097 0.000 0.824 203 K HN 0.557 nan 8.250 nan 0.000 0.510 204 K N 2.667 122.867 120.400 -0.333 0.000 2.430 204 K HA -0.055 4.264 4.320 -0.001 0.000 0.280 204 K C -0.274 176.193 176.600 -0.222 0.000 1.063 204 K CA 0.280 56.219 56.287 -0.580 0.000 1.071 204 K CB 0.436 31.969 32.500 -1.613 0.000 0.899 204 K HN -0.218 nan 8.250 nan 0.000 0.473 205 K N 4.964 125.339 120.400 -0.042 0.000 2.126 205 K HA 0.343 4.663 4.320 -0.001 0.000 0.257 205 K C -2.290 174.281 176.600 -0.048 0.000 1.007 205 K CA -1.817 54.451 56.287 -0.032 0.000 0.928 205 K CB 0.779 33.285 32.500 0.009 0.000 1.013 205 K HN 0.533 nan 8.250 nan 0.000 0.473 206 P HA 0.397 nan 4.420 nan 0.000 0.286 206 P C -2.698 174.558 177.300 -0.074 0.000 1.292 206 P CA -2.263 60.799 63.100 -0.063 0.000 0.842 206 P CB -0.145 31.513 31.700 -0.069 0.000 1.207 207 P HA 0.238 nan 4.420 nan 0.000 0.271 207 P C -2.263 174.988 177.300 -0.082 0.000 1.220 207 P CA -1.098 61.974 63.100 -0.047 0.000 0.768 207 P CB -1.300 30.391 31.700 -0.015 0.000 0.848 208 P HA 0.061 nan 4.420 nan 0.000 0.265 208 P C -0.704 176.577 177.300 -0.033 0.000 1.193 208 P CA 0.213 63.222 63.100 -0.153 0.000 0.765 208 P CB 0.234 31.856 31.700 -0.130 0.000 0.823 209 D N -0.381 120.026 120.400 0.012 0.000 2.392 209 D HA 0.150 4.789 4.640 -0.001 0.000 0.246 209 D C 1.043 177.375 176.300 0.053 0.000 1.013 209 D CA -0.813 53.202 54.000 0.025 0.000 0.993 209 D CB 0.568 41.380 40.800 0.020 0.000 1.219 209 D HN 0.225 nan 8.370 nan 0.000 0.538 210 E N 0.005 120.221 120.200 0.028 0.000 2.114 210 E HA -0.230 4.120 4.350 -0.001 0.000 0.199 210 E C 1.755 178.387 176.600 0.052 0.000 1.008 210 E CA 1.325 57.742 56.400 0.028 0.000 0.810 210 E CB -0.105 29.607 29.700 0.020 0.000 0.739 210 E HN 0.585 nan 8.360 nan 0.000 0.456 211 I N 0.303 120.909 120.570 0.059 0.000 2.113 211 I HA -0.280 3.889 4.170 -0.001 0.000 0.238 211 I C 2.476 178.647 176.117 0.089 0.000 1.070 211 I CA 1.405 62.743 61.300 0.064 0.000 1.332 211 I CB -1.151 36.882 38.000 0.055 0.000 1.044 211 I HN 0.208 nan 8.210 nan 0.000 0.402 212 Y N 1.074 121.361 120.300 -0.022 0.000 2.102 212 Y HA -0.321 4.229 4.550 -0.001 0.000 0.280 212 Y C 2.508 178.410 175.900 0.004 0.000 1.178 212 Y CA 2.021 60.109 58.100 -0.020 0.000 1.146 212 Y CB -0.693 37.748 38.460 -0.032 0.000 0.968 212 Y HN -0.015 nan 8.280 nan 0.000 0.504 213 V N 0.531 120.425 119.914 -0.034 0.000 2.255 213 V HA -0.338 3.781 4.120 -0.001 0.000 0.247 213 V C 2.531 178.653 176.094 0.047 0.000 1.051 213 V CA 2.284 64.487 62.300 -0.163 0.000 1.018 213 V CB -0.789 30.954 31.823 -0.135 0.000 0.641 213 V HN 0.263 nan 8.190 nan 0.000 0.445 214 R N 0.589 121.176 120.500 0.144 0.000 2.115 214 R HA -0.180 4.159 4.340 -0.001 0.000 0.239 214 R C 2.398 178.768 176.300 0.115 0.000 1.133 214 R CA 2.627 58.843 56.100 0.193 0.000 0.935 214 R CB -1.532 28.823 30.300 0.092 0.000 0.853 214 R HN 0.547 nan 8.270 nan 0.000 0.433 215 T N -0.028 114.527 114.554 0.002 0.000 2.699 215 T HA -0.134 4.216 4.350 -0.001 0.000 0.268 215 T C 1.836 176.477 174.700 -0.099 0.000 1.036 215 T CA 1.591 63.656 62.100 -0.057 0.000 1.147 215 T CB -0.340 68.472 68.868 -0.094 0.000 0.862 215 T HN 0.026 nan 8.240 nan 0.000 0.446 216 V N 0.054 119.853 119.914 -0.193 0.000 2.358 216 V HA -0.146 3.973 4.120 -0.001 0.000 0.246 216 V C 2.104 178.237 176.094 0.065 0.000 1.047 216 V CA 1.499 63.713 62.300 -0.142 0.000 1.035 216 V CB -0.656 30.950 31.823 -0.362 0.000 0.658 216 V HN 0.490 nan 8.190 nan 0.000 0.452 217 Y N 1.014 121.365 120.300 0.084 0.000 2.274 217 Y HA -0.174 4.375 4.550 -0.001 0.000 0.290 217 Y C 2.289 178.203 175.900 0.023 0.000 1.145 217 Y CA 1.683 59.834 58.100 0.085 0.000 1.203 217 Y CB -0.841 37.664 38.460 0.075 0.000 0.984 217 Y HN 0.432 nan 8.280 nan 0.000 0.533 218 N N -0.179 118.598 118.700 0.129 0.000 2.135 218 N HA -0.125 4.615 4.740 -0.001 0.000 0.186 218 N C 1.650 177.085 175.510 -0.124 0.000 1.027 218 N CA 1.253 54.308 53.050 0.008 0.000 0.849 218 N CB -0.222 38.259 38.487 -0.010 0.000 1.002 218 N HN 0.209 nan 8.380 nan 0.000 0.425 219 I N 0.229 120.633 120.570 -0.277 0.000 2.454 219 I HA -0.154 4.015 4.170 -0.001 0.000 0.254 219 I C 0.030 175.643 176.117 -0.840 0.000 1.156 219 I CA 1.090 61.989 61.300 -0.669 0.000 1.433 219 I CB -0.241 37.113 38.000 -1.076 0.000 1.082 219 I HN 0.013 nan 8.210 nan 0.000 0.432 220 F N 0.000 119.891 119.950 -0.099 0.000 2.286 220 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 220 F CA 0.000 57.950 58.000 -0.083 0.000 1.383 220 F CB 0.000 38.935 39.000 -0.108 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574