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 3mty_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.120 176.094 0.043 0.000 1.182 16 V CA 0.000 62.323 62.300 0.038 0.000 1.235 16 V CB 0.000 31.831 31.823 0.013 0.000 1.184 17 V N 3.253 123.196 119.914 0.049 0.000 2.509 17 V HA 0.710 5.046 4.120 0.359 0.000 0.284 17 V C 1.320 177.444 176.094 0.051 0.000 1.047 17 V CA 0.919 63.248 62.300 0.047 0.000 0.952 17 V CB 1.116 32.966 31.823 0.045 0.000 0.988 17 V HN 1.651 nan 8.190 nan 0.000 0.469 18 G N 3.477 112.306 108.800 0.050 0.000 2.160 18 G HA2 -0.146 4.030 3.960 0.359 0.000 0.251 18 G HA3 -0.146 4.030 3.960 0.359 0.000 0.251 18 G C 0.469 175.411 174.900 0.071 0.000 1.008 18 G CA 0.063 45.197 45.100 0.057 0.000 0.724 18 G HN 1.318 nan 8.290 nan 0.000 0.514 19 G N -1.021 107.818 108.800 0.065 0.000 2.557 19 G HA2 0.842 5.018 3.960 0.359 0.000 0.292 19 G HA3 0.842 5.018 3.960 0.359 0.000 0.292 19 G C 0.278 175.222 174.900 0.074 0.000 1.237 19 G CA 0.588 45.734 45.100 0.077 0.000 0.978 19 G HN 1.347 nan 8.290 nan 0.000 0.498 20 T N -2.593 112.012 114.554 0.085 0.000 2.924 20 T HA 0.541 5.107 4.350 0.359 0.000 0.291 20 T C -0.390 174.345 174.700 0.059 0.000 1.045 20 T CA -0.747 61.397 62.100 0.073 0.000 1.015 20 T CB 2.226 71.146 68.868 0.087 0.000 1.103 20 T HN 0.550 nan 8.240 nan 0.000 0.496 21 E N 0.861 121.095 120.200 0.057 0.000 2.299 21 E HA 0.449 5.015 4.350 0.359 0.000 0.272 21 E C 0.244 176.902 176.600 0.096 0.000 1.043 21 E CA -0.719 55.721 56.400 0.068 0.000 0.895 21 E CB 0.440 30.194 29.700 0.091 0.000 1.011 21 E HN 0.858 nan 8.360 nan 0.000 0.432 22 A N 5.133 128.029 122.820 0.126 0.000 2.445 22 A HA 0.049 4.585 4.320 0.359 0.000 0.242 22 A C 0.171 177.834 177.584 0.132 0.000 1.075 22 A CA -0.418 51.715 52.037 0.160 0.000 0.777 22 A CB 0.451 19.613 19.000 0.269 0.000 1.013 22 A HN 0.710 nan 8.150 nan 0.000 0.493 23 Q N 0.634 120.420 119.800 -0.024 0.000 2.395 23 Q HA 0.012 4.567 4.340 0.359 0.000 0.271 23 Q C 1.285 177.209 176.000 -0.126 0.000 1.026 23 Q CA 0.307 56.046 55.803 -0.107 0.000 0.900 23 Q CB 0.491 29.128 28.738 -0.168 0.000 1.266 23 Q HN 0.863 nan 8.270 nan 0.000 0.430 24 R N 0.994 121.361 120.500 -0.222 0.000 2.280 24 R HA -0.083 4.473 4.340 0.359 0.000 0.207 24 R C 0.385 176.718 176.300 0.054 0.000 1.043 24 R CA 1.408 57.397 56.100 -0.185 0.000 1.006 24 R CB -0.058 30.016 30.300 -0.377 0.000 0.885 24 R HN 0.482 nan 8.270 nan 0.000 0.467 25 N N -0.462 118.196 118.700 -0.071 0.000 2.204 25 N HA 0.098 5.054 4.740 0.359 0.000 0.219 25 N C 0.355 175.691 175.510 -0.291 0.000 1.151 25 N CA -0.247 52.707 53.050 -0.161 0.000 0.867 25 N CB 0.688 39.010 38.487 -0.274 0.000 1.043 25 N HN -0.022 nan 8.380 nan 0.000 0.516 26 S N -0.401 115.046 115.700 -0.421 0.000 2.387 26 S HA 0.029 4.714 4.470 0.359 0.000 0.226 26 S C -0.277 173.708 174.600 -1.024 0.000 1.026 26 S CA 0.715 58.372 58.200 -0.905 0.000 0.972 26 S CB -0.199 62.185 63.200 -1.360 0.000 0.814 26 S HN 0.627 nan 8.310 nan 0.000 0.477 27 W N 1.663 122.848 121.300 -0.191 0.000 1.890 27 W HA 0.375 5.254 4.660 0.365 0.000 0.293 27 W C -2.288 174.211 176.519 -0.034 0.000 0.895 27 W CA -1.529 55.694 57.345 -0.204 0.000 1.968 27 W CB 0.508 29.807 29.460 -0.267 0.000 2.198 27 W HN 0.074 nan 8.180 nan 0.000 0.401 28 P HA -0.125 nan 4.420 nan 0.000 0.237 28 P C 1.395 178.791 177.300 0.159 0.000 1.178 28 P CA 1.278 64.450 63.100 0.121 0.000 0.766 28 P CB 0.297 32.014 31.700 0.028 0.000 0.876 29 S N -1.879 113.940 115.700 0.200 0.000 2.558 29 S HA -0.002 4.683 4.470 0.359 0.000 0.217 29 S C 1.094 175.821 174.600 0.212 0.000 0.975 29 S CA -0.287 58.029 58.200 0.193 0.000 0.912 29 S CB -0.703 62.616 63.200 0.199 0.000 0.776 29 S HN 0.058 nan 8.310 nan 0.000 0.526 30 Q N 1.882 121.835 119.800 0.255 0.000 2.337 30 Q HA 0.459 5.015 4.340 0.359 0.000 0.270 30 Q C -0.403 175.763 176.000 0.277 0.000 1.002 30 Q CA -0.204 55.745 55.803 0.243 0.000 0.888 30 Q CB 0.373 29.232 28.738 0.202 0.000 1.222 30 Q HN 0.609 nan 8.270 nan 0.000 0.400 31 I N -0.208 120.532 120.570 0.282 0.000 2.846 31 I HA 0.650 5.036 4.170 0.359 0.000 0.307 31 I C -0.790 175.549 176.117 0.369 0.000 1.053 31 I CA -0.781 60.678 61.300 0.265 0.000 1.050 31 I CB 2.356 40.437 38.000 0.136 0.000 1.239 31 I HN 0.460 nan 8.210 nan 0.000 0.439 32 S N 3.851 119.663 115.700 0.187 0.000 2.429 32 S HA 0.657 5.342 4.470 0.359 0.000 0.302 32 S C -0.801 173.806 174.600 0.013 0.000 1.115 32 S CA -0.545 57.712 58.200 0.094 0.000 1.095 32 S CB 0.408 63.437 63.200 -0.286 0.000 0.987 32 S HN 0.720 nan 8.310 nan 0.000 0.474 33 L N 5.985 127.197 121.223 -0.018 0.000 2.264 33 L HA 0.533 5.088 4.340 0.359 0.000 0.289 33 L C -0.424 176.390 176.870 -0.093 0.000 1.044 33 L CA 0.501 55.312 54.840 -0.049 0.000 0.807 33 L CB 0.956 42.994 42.059 -0.036 0.000 1.192 33 L HN 0.749 nan 8.230 nan 0.000 0.425 34 Q N 4.041 123.844 119.800 0.005 0.000 2.413 34 Q HA 0.421 4.977 4.340 0.359 0.000 0.276 34 Q C -1.292 174.887 176.000 0.299 0.000 1.099 34 Q CA -0.671 55.178 55.803 0.078 0.000 0.814 34 Q CB 2.414 31.197 28.738 0.075 0.000 1.379 34 Q HN 0.711 nan 8.270 nan 0.000 0.436 35 Y N -1.774 118.681 120.300 0.258 0.000 3.304 35 Y HA 0.397 5.154 4.550 0.345 0.000 0.302 35 Y C 1.506 177.460 175.900 0.090 0.000 1.660 35 Y CA -0.481 57.757 58.100 0.230 0.000 0.779 35 Y CB -0.441 38.065 38.460 0.076 0.000 1.242 35 Y HN 0.526 nan 8.280 nan 0.000 0.741 36 S N 0.405 116.018 115.700 -0.145 0.000 2.723 36 S HA -0.026 4.660 4.470 0.359 0.000 0.255 36 S C 0.382 174.881 174.600 -0.169 0.000 0.981 36 S CA 0.889 59.003 58.200 -0.145 0.000 0.986 36 S CB -1.164 61.987 63.200 -0.082 0.000 0.770 36 S HN 0.618 nan 8.310 nan 0.000 0.546 37 S N -1.539 114.019 115.700 -0.237 0.000 2.851 37 S HA 0.785 5.470 4.470 0.359 0.000 0.317 37 S C -1.962 172.379 174.600 -0.433 0.000 1.144 37 S CA -0.877 57.203 58.200 -0.200 0.000 0.862 37 S CB 0.638 63.787 63.200 -0.084 0.000 1.259 37 S HN 0.489 nan 8.310 nan 0.000 0.564 38 W N 0.612 121.831 121.300 -0.135 0.000 2.819 38 W HA 0.752 5.626 4.660 0.357 0.000 0.337 38 W C -0.541 175.827 176.519 -0.251 0.000 1.077 38 W CA -0.542 56.693 57.345 -0.183 0.000 1.226 38 W CB 1.838 31.221 29.460 -0.129 0.000 1.419 38 W HN 0.740 nan 8.180 nan 0.000 0.502 39 A N 1.751 124.434 122.820 -0.228 0.000 2.330 39 A HA 0.464 5.000 4.320 0.359 0.000 0.313 39 A C -1.335 176.106 177.584 -0.238 0.000 1.124 39 A CA -0.799 51.043 52.037 -0.326 0.000 0.774 39 A CB 0.439 19.058 19.000 -0.636 0.000 1.198 39 A HN 0.761 nan 8.150 nan 0.000 0.465 40 H N 1.349 120.336 119.070 -0.138 0.000 2.964 40 H HA 0.314 5.006 4.556 0.227 0.000 0.328 40 H C 0.936 176.286 175.328 0.038 0.000 1.030 40 H CA 1.847 57.852 56.048 -0.072 0.000 1.445 40 H CB 1.059 30.748 29.762 -0.122 0.000 1.449 40 H HN 0.571 nan 8.280 nan 0.000 0.581 41 T N 2.922 117.195 114.554 -0.469 0.000 2.989 41 T HA 0.250 4.816 4.350 0.359 0.000 0.250 41 T C -0.439 174.110 174.700 -0.252 0.000 0.981 41 T CA 0.530 62.549 62.100 -0.136 0.000 0.980 41 T CB 0.184 69.174 68.868 0.204 0.000 1.133 41 T HN 0.624 nan 8.240 nan 0.000 0.489 42 c N -0.003 118.303 118.600 -0.489 0.000 3.321 42 c HA 0.766 5.552 4.570 0.359 0.000 0.329 42 c C 0.753 174.829 174.090 -0.023 0.000 1.394 42 c CA -1.054 55.186 56.329 -0.149 0.000 1.291 42 c CB 1.183 43.634 42.510 -0.097 0.000 1.606 42 c HN 0.551 nan 8.230 nan 0.000 0.463 43 G N -0.174 108.724 108.800 0.163 0.000 2.537 43 G HA2 0.758 4.934 3.960 0.359 0.000 0.297 43 G HA3 0.758 4.934 3.960 0.359 0.000 0.297 43 G C -0.207 174.761 174.900 0.114 0.000 1.310 43 G CA 0.281 45.523 45.100 0.236 0.000 1.027 43 G HN 1.435 nan 8.290 nan 0.000 0.505 44 G N -2.310 106.569 108.800 0.132 0.000 2.559 44 G HA2 0.529 4.705 3.960 0.359 0.000 0.291 44 G HA3 0.529 4.705 3.960 0.359 0.000 0.291 44 G C -1.363 173.598 174.900 0.102 0.000 1.424 44 G CA -0.404 44.748 45.100 0.087 0.000 0.786 44 G HN 0.669 nan 8.290 nan 0.000 0.485 45 T N 0.844 115.449 114.554 0.084 0.000 2.812 45 T HA 0.441 5.007 4.350 0.359 0.000 0.282 45 T C -0.406 174.357 174.700 0.106 0.000 0.990 45 T CA -0.343 61.814 62.100 0.095 0.000 0.960 45 T CB 1.573 70.480 68.868 0.065 0.000 0.948 45 T HN 0.532 nan 8.240 nan 0.000 0.438 46 L N 5.557 126.850 121.223 0.116 0.000 2.477 46 L HA 0.354 4.910 4.340 0.359 0.000 0.272 46 L C 0.877 177.814 176.870 0.111 0.000 1.157 46 L CA 0.396 55.303 54.840 0.112 0.000 0.889 46 L CB -0.092 42.029 42.059 0.103 0.000 1.158 46 L HN 0.784 nan 8.230 nan 0.000 0.473 47 I N 0.740 121.384 120.570 0.123 0.000 4.312 47 I HA 0.407 4.793 4.170 0.359 0.000 0.324 47 I C 0.460 176.638 176.117 0.102 0.000 1.298 47 I CA -0.221 61.138 61.300 0.098 0.000 1.231 47 I CB 0.059 38.100 38.000 0.068 0.000 1.152 47 I HN 0.390 nan 8.210 nan 0.000 0.421 48 R N 1.050 121.647 120.500 0.162 0.000 2.855 48 R HA 0.402 4.958 4.340 0.359 0.000 0.266 48 R C 0.128 176.514 176.300 0.144 0.000 1.034 48 R CA -0.623 55.577 56.100 0.166 0.000 0.944 48 R CB 0.874 31.341 30.300 0.279 0.000 1.219 48 R HN 0.057 nan 8.270 nan 0.000 0.474 49 Q N 0.829 120.691 119.800 0.104 0.000 2.291 49 Q HA -0.127 4.428 4.340 0.359 0.000 0.206 49 Q C 0.641 176.659 176.000 0.030 0.000 0.976 49 Q CA 1.585 57.424 55.803 0.059 0.000 0.875 49 Q CB 0.110 28.872 28.738 0.040 0.000 0.927 49 Q HN 0.428 nan 8.270 nan 0.000 0.450 50 N N -1.709 117.011 118.700 0.033 0.000 2.291 50 N HA 0.030 4.986 4.740 0.359 0.000 0.244 50 N C -1.356 173.999 175.510 -0.257 0.000 1.216 50 N CA -0.146 52.831 53.050 -0.121 0.000 0.879 50 N CB 0.063 38.430 38.487 -0.201 0.000 1.167 50 N HN 0.058 nan 8.380 nan 0.000 0.515 51 W N 0.184 121.478 121.300 -0.009 0.000 2.957 51 W HA 0.608 5.478 4.660 0.349 0.000 0.336 51 W C -0.935 175.584 176.519 -0.000 0.000 1.087 51 W CA -0.767 56.571 57.345 -0.012 0.000 1.235 51 W CB 1.962 31.406 29.460 -0.026 0.000 1.399 51 W HN -0.324 nan 8.180 nan 0.000 0.480 52 V N 4.527 124.601 119.914 0.267 0.000 2.555 52 V HA 0.441 4.776 4.120 0.359 0.000 0.302 52 V C -0.149 176.052 176.094 0.178 0.000 1.038 52 V CA -1.142 61.261 62.300 0.173 0.000 0.887 52 V CB 1.801 33.685 31.823 0.102 0.000 0.991 52 V HN 0.609 nan 8.190 nan 0.000 0.434 53 M N 4.187 123.863 119.600 0.128 0.000 2.157 53 M HA 0.583 5.278 4.480 0.359 0.000 0.354 53 M C -0.314 176.020 176.300 0.058 0.000 1.170 53 M CA 0.467 55.827 55.300 0.100 0.000 1.060 53 M CB 1.301 33.950 32.600 0.082 0.000 1.615 53 M HN 0.838 nan 8.290 nan 0.000 0.460 54 T N 2.758 117.327 114.554 0.026 0.000 2.654 54 T HA 0.804 5.370 4.350 0.359 0.000 0.289 54 T C -1.469 173.159 174.700 -0.120 0.000 1.062 54 T CA -0.487 61.590 62.100 -0.038 0.000 1.041 54 T CB 1.442 70.288 68.868 -0.037 0.000 1.417 54 T HN 0.801 nan 8.240 nan 0.000 0.510 55 A N 0.601 123.291 122.820 -0.217 0.000 2.327 55 A HA 0.706 5.242 4.320 0.359 0.000 0.283 55 A C 1.527 178.837 177.584 -0.457 0.000 1.127 55 A CA 0.254 52.075 52.037 -0.359 0.000 0.810 55 A CB 0.211 18.929 19.000 -0.471 0.000 1.066 55 A HN 1.177 nan 8.150 nan 0.000 0.492 56 A N 1.327 123.776 122.820 -0.618 0.000 1.917 56 A HA -0.217 4.319 4.320 0.359 0.000 0.219 56 A C 1.847 179.007 177.584 -0.707 0.000 1.182 56 A CA 2.004 53.564 52.037 -0.795 0.000 0.633 56 A CB -1.130 17.002 19.000 -1.447 0.000 0.819 56 A HN 1.124 nan 8.150 nan 0.000 0.448 57 H N -1.805 116.829 119.070 -0.727 0.000 2.491 57 H HA -0.084 4.698 4.556 0.375 0.000 0.290 57 H C 1.855 177.141 175.328 -0.069 0.000 1.050 57 H CA 1.368 57.297 56.048 -0.197 0.000 1.309 57 H CB -0.726 29.052 29.762 0.027 0.000 1.392 57 H HN 0.430 nan 8.280 nan 0.000 0.554 58 c N 1.555 119.875 118.600 -0.466 0.000 2.432 58 c HA -0.024 4.762 4.570 0.359 0.000 0.282 58 c C 2.413 176.447 174.090 -0.093 0.000 1.388 58 c CA 0.878 57.053 56.329 -0.256 0.000 1.777 58 c CB -0.675 41.663 42.510 -0.287 0.000 1.882 58 c HN 0.689 nan 8.230 nan 0.000 0.520 59 V N -3.044 116.819 119.914 -0.085 0.000 3.121 59 V HA 0.267 4.603 4.120 0.359 0.000 0.344 59 V C 0.918 177.031 176.094 0.032 0.000 1.390 59 V CA 0.409 62.698 62.300 -0.020 0.000 1.177 59 V CB -0.564 31.249 31.823 -0.016 0.000 1.163 59 V HN 0.185 nan 8.190 nan 0.000 0.484 60 D N 1.726 122.172 120.400 0.077 0.000 2.117 60 D HA -0.052 4.804 4.640 0.359 0.000 0.197 60 D C 1.262 177.609 176.300 0.079 0.000 0.987 60 D CA 1.068 55.154 54.000 0.142 0.000 0.829 60 D CB 0.079 41.012 40.800 0.222 0.000 0.961 60 D HN 0.519 nan 8.370 nan 0.000 0.460 61 R N 1.330 121.849 120.500 0.032 0.000 2.594 61 R HA 0.088 4.644 4.340 0.359 0.000 0.272 61 R C 0.466 176.760 176.300 -0.010 0.000 1.074 61 R CA -0.141 55.952 56.100 -0.011 0.000 1.105 61 R CB 0.616 30.868 30.300 -0.079 0.000 1.008 61 R HN -0.019 nan 8.270 nan 0.000 0.472 62 E N 3.394 123.587 120.200 -0.011 0.000 2.773 62 E HA 0.033 4.598 4.350 0.359 0.000 0.302 62 E C -0.076 176.520 176.600 -0.008 0.000 1.574 62 E CA 0.215 56.615 56.400 0.000 0.000 1.775 62 E CB -0.349 29.353 29.700 0.003 0.000 1.413 62 E HN 0.335 nan 8.360 nan 0.000 0.471 63 L N -0.219 120.998 121.223 -0.010 0.000 2.400 63 L HA 0.353 4.909 4.340 0.359 0.000 0.264 63 L C 0.959 177.866 176.870 0.061 0.000 1.061 63 L CA -0.714 54.127 54.840 0.003 0.000 0.799 63 L CB 1.002 43.034 42.059 -0.045 0.000 1.240 63 L HN -0.099 nan 8.230 nan 0.000 0.461 64 T N 0.479 115.087 114.554 0.091 0.000 2.847 64 T HA 0.640 5.205 4.350 0.359 0.000 0.279 64 T C -0.330 174.538 174.700 0.280 0.000 0.984 64 T CA -0.530 61.656 62.100 0.143 0.000 0.988 64 T CB 1.188 70.112 68.868 0.093 0.000 1.040 64 T HN 0.729 nan 8.240 nan 0.000 0.528 65 R N -1.497 119.065 120.500 0.103 0.000 2.765 65 R HA 0.623 5.179 4.340 0.359 0.000 0.277 65 R C -2.421 173.814 176.300 -0.108 0.000 1.028 65 R CA -0.911 55.105 56.100 -0.141 0.000 0.860 65 R CB 0.543 30.496 30.300 -0.578 0.000 1.270 65 R HN 0.383 nan 8.270 nan 0.000 0.484 66 V N 1.532 121.376 119.914 -0.117 0.000 2.581 66 V HA 0.547 4.883 4.120 0.359 0.000 0.303 66 V C -0.601 175.414 176.094 -0.132 0.000 1.041 66 V CA -0.738 61.509 62.300 -0.088 0.000 0.907 66 V CB 1.989 33.784 31.823 -0.047 0.000 0.994 66 V HN 0.540 nan 8.190 nan 0.000 0.442 67 V N 5.251 125.084 119.914 -0.136 0.000 2.409 67 V HA 0.519 4.854 4.120 0.359 0.000 0.291 67 V C -0.064 175.946 176.094 -0.139 0.000 1.020 67 V CA -0.640 61.517 62.300 -0.238 0.000 0.848 67 V CB 1.612 33.255 31.823 -0.300 0.000 0.990 67 V HN 0.731 nan 8.190 nan 0.000 0.430 68 V N 1.697 121.522 119.914 -0.147 0.000 2.834 68 V HA 0.975 5.311 4.120 0.359 0.000 0.313 68 V C 1.066 177.124 176.094 -0.059 0.000 1.060 68 V CA 0.156 62.432 62.300 -0.039 0.000 0.989 68 V CB 1.070 32.886 31.823 -0.012 0.000 1.041 68 V HN 1.569 nan 8.190 nan 0.000 0.459 69 G N 1.197 110.030 108.800 0.055 0.000 2.198 69 G HA2 -0.259 3.917 3.960 0.359 0.000 0.260 69 G HA3 -0.259 3.917 3.960 0.359 0.000 0.260 69 G C -0.035 174.883 174.900 0.030 0.000 1.025 69 G CA 0.694 45.833 45.100 0.064 0.000 0.769 69 G HN 1.406 nan 8.290 nan 0.000 0.507 70 E N -0.970 119.294 120.200 0.107 0.000 2.249 70 E HA 0.655 5.220 4.350 0.359 0.000 0.280 70 E C 0.763 177.618 176.600 0.424 0.000 1.016 70 E CA -0.658 55.820 56.400 0.131 0.000 0.830 70 E CB 0.825 30.504 29.700 -0.034 0.000 1.081 70 E HN 0.406 nan 8.360 nan 0.000 0.395 71 H N 2.797 122.025 119.070 0.264 0.000 2.176 71 H HA 0.344 5.119 4.556 0.364 0.000 0.228 71 H C -0.510 175.073 175.328 0.425 0.000 0.879 71 H CA 0.041 56.296 56.048 0.346 0.000 1.027 71 H CB 0.566 30.421 29.762 0.155 0.000 1.356 71 H HN 0.387 nan 8.280 nan 0.000 0.425 72 N N 1.228 120.026 118.700 0.163 0.000 2.446 72 N HA 0.107 5.063 4.740 0.359 0.000 0.265 72 N C 0.509 176.010 175.510 -0.014 0.000 0.975 72 N CA -0.107 52.992 53.050 0.082 0.000 0.928 72 N CB 1.213 39.764 38.487 0.106 0.000 1.160 72 N HN 0.377 nan 8.380 nan 0.000 0.495 73 L N 2.458 123.601 121.223 -0.133 0.000 2.265 73 L HA -0.122 4.434 4.340 0.359 0.000 0.215 73 L C 1.753 178.566 176.870 -0.096 0.000 1.117 73 L CA 0.921 55.614 54.840 -0.245 0.000 0.782 73 L CB -0.125 41.715 42.059 -0.364 0.000 0.914 73 L HN 0.639 nan 8.230 nan 0.000 0.441 74 N N -1.838 116.840 118.700 -0.038 0.000 2.220 74 N HA 0.015 4.971 4.740 0.359 0.000 0.195 74 N C 0.294 175.809 175.510 0.008 0.000 1.123 74 N CA -0.147 52.896 53.050 -0.011 0.000 0.874 74 N CB 0.724 39.210 38.487 -0.002 0.000 0.995 74 N HN 0.370 nan 8.380 nan 0.000 0.498 75 Q N 0.758 120.570 119.800 0.019 0.000 2.413 75 Q HA 0.247 4.803 4.340 0.359 0.000 0.276 75 Q C -1.424 174.598 176.000 0.037 0.000 1.099 75 Q CA -0.937 54.884 55.803 0.030 0.000 0.814 75 Q CB 2.025 30.787 28.738 0.041 0.000 1.379 75 Q HN 0.020 nan 8.270 nan 0.000 0.436 76 N N 0.923 119.643 118.700 0.033 0.000 2.438 76 N HA 0.002 4.957 4.740 0.359 0.000 0.267 76 N C -0.229 175.293 175.510 0.020 0.000 1.222 76 N CA 0.595 53.665 53.050 0.034 0.000 0.930 76 N CB 0.425 38.928 38.487 0.026 0.000 1.083 76 N HN 0.538 nan 8.380 nan 0.000 0.476 77 N N 2.420 121.126 118.700 0.010 0.000 2.446 77 N HA 0.109 5.064 4.740 0.359 0.000 0.179 77 N C 0.930 176.387 175.510 -0.089 0.000 1.054 77 N CA 0.558 53.591 53.050 -0.029 0.000 0.905 77 N CB 0.212 38.685 38.487 -0.024 0.000 0.973 77 N HN 0.737 nan 8.380 nan 0.000 0.448 78 G N 0.172 108.933 108.800 -0.064 0.000 2.162 78 G HA2 -0.309 3.866 3.960 0.359 0.000 0.260 78 G HA3 -0.309 3.866 3.960 0.359 0.000 0.260 78 G C 0.851 175.673 174.900 -0.128 0.000 0.976 78 G CA 1.138 46.192 45.100 -0.076 0.000 0.655 78 G HN 0.488 nan 8.290 nan 0.000 0.533 79 T N -2.767 111.677 114.554 -0.183 0.000 3.016 79 T HA 0.454 5.019 4.350 0.359 0.000 0.271 79 T C 0.413 175.016 174.700 -0.162 0.000 0.968 79 T CA 0.584 62.538 62.100 -0.243 0.000 0.891 79 T CB 0.839 69.356 68.868 -0.585 0.000 1.149 79 T HN 0.323 nan 8.240 nan 0.000 0.524 80 E N 2.069 122.164 120.200 -0.175 0.000 2.383 80 E HA 0.465 5.031 4.350 0.359 0.000 0.264 80 E C -0.366 176.028 176.600 -0.344 0.000 1.050 80 E CA 0.030 56.233 56.400 -0.329 0.000 0.896 80 E CB 0.558 29.935 29.700 -0.538 0.000 0.982 80 E HN 0.477 nan 8.360 nan 0.000 0.424 81 Q N 1.573 121.132 119.800 -0.403 0.000 2.340 81 Q HA 0.407 4.963 4.340 0.359 0.000 0.268 81 Q C -1.296 174.432 176.000 -0.453 0.000 1.031 81 Q CA -0.677 54.947 55.803 -0.298 0.000 0.804 81 Q CB 1.558 30.221 28.738 -0.125 0.000 1.286 81 Q HN 0.497 nan 8.270 nan 0.000 0.448 82 Y N 0.683 120.913 120.300 -0.116 0.000 2.331 82 Y HA 0.595 5.360 4.550 0.358 0.000 0.338 82 Y C -0.326 175.473 175.900 -0.168 0.000 0.992 82 Y CA -0.936 57.053 58.100 -0.186 0.000 1.121 82 Y CB 1.756 40.071 38.460 -0.243 0.000 1.184 82 Y HN 0.355 nan 8.280 nan 0.000 0.469 83 V N 3.079 122.954 119.914 -0.065 0.000 2.733 83 V HA 0.789 5.125 4.120 0.359 0.000 0.306 83 V C -0.048 175.991 176.094 -0.092 0.000 1.084 83 V CA -0.565 61.694 62.300 -0.069 0.000 0.905 83 V CB 1.631 33.415 31.823 -0.066 0.000 1.010 83 V HN 0.897 nan 8.190 nan 0.000 0.424 84 G N 4.432 113.191 108.800 -0.069 0.000 2.544 84 G HA2 0.440 4.615 3.960 0.359 0.000 0.242 84 G HA3 0.440 4.615 3.960 0.359 0.000 0.242 84 G C -0.391 174.481 174.900 -0.047 0.000 1.247 84 G CA -0.269 44.804 45.100 -0.044 0.000 0.840 84 G HN 0.965 nan 8.290 nan 0.000 0.578 85 V N 1.780 121.681 119.914 -0.021 0.000 2.408 85 V HA 0.119 4.455 4.120 0.359 0.000 0.267 85 V C 1.189 177.261 176.094 -0.038 0.000 1.047 85 V CA 0.019 62.298 62.300 -0.036 0.000 0.937 85 V CB 1.120 32.942 31.823 -0.002 0.000 0.999 85 V HN 1.008 nan 8.190 nan 0.000 0.472 86 Q N 4.279 124.027 119.800 -0.087 0.000 2.297 86 Q HA 0.161 4.716 4.340 0.359 0.000 0.203 86 Q C 0.756 176.711 176.000 -0.075 0.000 0.931 86 Q CA 0.806 56.559 55.803 -0.083 0.000 0.885 86 Q CB 0.520 29.183 28.738 -0.124 0.000 0.991 86 Q HN 0.680 nan 8.270 nan 0.000 0.498 87 K N 0.256 120.596 120.400 -0.101 0.000 2.523 87 K HA 0.429 4.964 4.320 0.359 0.000 0.257 87 K C -1.762 174.831 176.600 -0.011 0.000 0.932 87 K CA -0.494 55.762 56.287 -0.053 0.000 0.812 87 K CB 1.577 34.035 32.500 -0.071 0.000 1.326 87 K HN 0.049 nan 8.250 nan 0.000 0.433 88 I N 3.904 124.502 120.570 0.047 0.000 2.389 88 I HA 0.303 4.689 4.170 0.359 0.000 0.288 88 I C -0.837 175.357 176.117 0.128 0.000 0.999 88 I CA -1.148 60.204 61.300 0.088 0.000 1.129 88 I CB 1.985 40.025 38.000 0.068 0.000 1.288 88 I HN 0.204 nan 8.210 nan 0.000 0.444 89 V N 7.356 127.382 119.914 0.188 0.000 2.304 89 V HA 0.291 4.627 4.120 0.359 0.000 0.278 89 V C 0.178 176.443 176.094 0.285 0.000 1.018 89 V CA -0.648 61.777 62.300 0.209 0.000 0.814 89 V CB 1.470 33.400 31.823 0.179 0.000 1.021 89 V HN 0.403 nan 8.190 nan 0.000 0.440 90 V N 3.730 123.781 119.914 0.228 0.000 2.686 90 V HA 0.245 4.581 4.120 0.359 0.000 0.295 90 V C 0.698 176.935 176.094 0.237 0.000 1.057 90 V CA -0.644 61.772 62.300 0.194 0.000 1.012 90 V CB 1.203 33.109 31.823 0.138 0.000 1.006 90 V HN 0.807 nan 8.190 nan 0.000 0.477 91 H N 7.297 126.333 119.070 -0.058 0.000 3.034 91 H HA 0.031 4.801 4.556 0.357 0.000 0.324 91 H C -1.594 173.684 175.328 -0.084 0.000 1.015 91 H CA -1.110 54.734 56.048 -0.340 0.000 1.429 91 H CB 1.620 30.961 29.762 -0.702 0.000 1.429 91 H HN 0.379 nan 8.280 nan 0.000 0.585 92 P HA -0.120 nan 4.420 nan 0.000 0.230 92 P C 0.232 177.657 177.300 0.210 0.000 1.158 92 P CA 1.029 64.102 63.100 -0.045 0.000 0.769 92 P CB 0.080 31.700 31.700 -0.133 0.000 0.807 93 Y N -2.541 117.850 120.300 0.152 0.000 2.457 93 Y HA 0.165 4.932 4.550 0.361 0.000 0.263 93 Y C 1.283 177.142 175.900 -0.068 0.000 1.164 93 Y CA -1.959 56.014 58.100 -0.211 0.000 1.274 93 Y CB -1.239 36.656 38.460 -0.941 0.000 1.097 93 Y HN 0.065 nan 8.280 nan 0.000 0.523 94 W N 3.226 124.611 121.300 0.142 0.000 2.223 94 W HA 0.148 5.035 4.660 0.379 0.000 0.334 94 W C -0.621 175.971 176.519 0.123 0.000 1.334 94 W CA 0.245 57.687 57.345 0.162 0.000 1.246 94 W CB 0.684 30.213 29.460 0.115 0.000 1.184 94 W HN 0.058 nan 8.180 nan 0.000 0.563 95 N N 3.861 122.028 118.700 -0.888 0.000 2.461 95 N HA 0.050 5.006 4.740 0.359 0.000 0.284 95 N C 0.520 175.201 175.510 -1.381 0.000 1.049 95 N CA -0.199 52.331 53.050 -0.867 0.000 0.889 95 N CB 1.679 39.931 38.487 -0.392 0.000 1.365 95 N HN 0.467 nan 8.380 nan 0.000 0.499 96 T N 1.382 115.310 114.554 -1.043 0.000 2.897 96 T HA -0.112 4.454 4.350 0.359 0.000 0.271 96 T C 0.455 174.944 174.700 -0.351 0.000 1.084 96 T CA 1.445 63.225 62.100 -0.534 0.000 1.123 96 T CB -0.061 68.762 68.868 -0.074 0.000 0.865 96 T HN 0.452 nan 8.240 nan 0.000 0.496 97 D N 0.748 120.952 120.400 -0.327 0.000 2.363 97 D HA 0.146 5.002 4.640 0.359 0.000 0.226 97 D C 0.601 176.767 176.300 -0.222 0.000 1.020 97 D CA 0.481 54.355 54.000 -0.210 0.000 0.892 97 D CB 0.124 40.829 40.800 -0.159 0.000 0.900 97 D HN 0.464 nan 8.370 nan 0.000 0.531 98 D N -2.722 117.483 120.400 -0.325 0.000 2.946 98 D HA 0.530 5.386 4.640 0.359 0.000 0.337 98 D C -0.126 176.006 176.300 -0.281 0.000 1.332 98 D CA 0.323 54.167 54.000 -0.260 0.000 0.935 98 D CB 0.718 41.394 40.800 -0.208 0.000 1.440 98 D HN -0.168 nan 8.370 nan 0.000 0.540 99 A N -1.250 121.528 122.820 -0.070 0.000 3.624 99 A HA 0.305 4.841 4.320 0.359 0.000 0.225 99 A C 1.533 179.019 177.584 -0.162 0.000 0.899 99 A CA 1.423 53.433 52.037 -0.045 0.000 1.848 99 A CB -2.254 16.767 19.000 0.036 0.000 0.804 99 A HN 2.053 nan 8.150 nan 0.000 0.720 100 G N -2.413 106.339 108.800 -0.080 0.000 2.512 100 G HA2 0.242 4.418 3.960 0.359 0.000 0.210 100 G HA3 0.242 4.418 3.960 0.359 0.000 0.210 100 G C 0.349 175.227 174.900 -0.036 0.000 1.295 100 G CA 0.627 45.621 45.100 -0.176 0.000 0.934 100 G HN 1.944 nan 8.290 nan 0.000 0.554 101 Y N -1.543 118.816 120.300 0.097 0.000 4.177 101 Y HA -0.148 4.616 4.550 0.357 0.000 0.227 101 Y C 0.756 176.614 175.900 -0.069 0.000 1.154 101 Y CA 0.834 58.865 58.100 -0.116 0.000 1.887 101 Y CB -1.965 36.461 38.460 -0.057 0.000 1.594 101 Y HN 0.737 nan 8.280 nan 0.000 0.668 102 D N 1.620 121.993 120.400 -0.045 0.000 2.558 102 D HA 0.502 5.358 4.640 0.359 0.000 0.221 102 D C -0.097 175.949 176.300 -0.424 0.000 1.143 102 D CA 0.305 54.101 54.000 -0.339 0.000 1.010 102 D CB -0.298 40.428 40.800 -0.124 0.000 1.068 102 D HN 0.483 nan 8.370 nan 0.000 0.511 103 I N 0.820 121.101 120.570 -0.482 0.000 2.787 103 I HA 0.633 5.019 4.170 0.359 0.000 0.294 103 I C -1.900 174.066 176.117 -0.252 0.000 1.365 103 I CA -0.562 60.502 61.300 -0.393 0.000 1.029 103 I CB 1.737 39.391 38.000 -0.577 0.000 1.313 103 I HN 0.232 nan 8.210 nan 0.000 0.431 104 A N 7.143 129.940 122.820 -0.037 0.000 2.572 104 A HA 0.809 5.344 4.320 0.359 0.000 0.295 104 A C -2.103 175.625 177.584 0.239 0.000 1.072 104 A CA -0.551 51.577 52.037 0.150 0.000 0.691 104 A CB 1.798 20.802 19.000 0.006 0.000 1.291 104 A HN 0.602 nan 8.150 nan 0.000 0.404 105 L N 1.512 122.918 121.223 0.305 0.000 2.329 105 L HA 0.589 5.144 4.340 0.359 0.000 0.279 105 L C -1.047 176.030 176.870 0.346 0.000 1.014 105 L CA -0.580 54.432 54.840 0.287 0.000 0.814 105 L CB 1.669 43.810 42.059 0.138 0.000 1.257 105 L HN 0.606 nan 8.230 nan 0.000 0.424 106 L N 3.549 124.963 121.223 0.318 0.000 2.319 106 L HA 0.542 5.098 4.340 0.359 0.000 0.281 106 L C -0.118 176.715 176.870 -0.062 0.000 1.005 106 L CA -0.505 54.411 54.840 0.127 0.000 0.828 106 L CB 1.769 43.863 42.059 0.058 0.000 1.227 106 L HN 0.569 nan 8.230 nan 0.000 0.415 107 R N 3.698 123.916 120.500 -0.469 0.000 2.265 107 R HA 0.538 5.094 4.340 0.359 0.000 0.314 107 R C -0.749 175.257 176.300 -0.490 0.000 1.053 107 R CA -0.501 54.977 56.100 -1.037 0.000 0.931 107 R CB 0.734 30.222 30.300 -1.353 0.000 1.024 107 R HN 0.600 nan 8.270 nan 0.000 0.457 108 L N 3.631 124.603 121.223 -0.418 0.000 2.418 108 L HA 0.271 4.826 4.340 0.359 0.000 0.265 108 L C 1.443 178.191 176.870 -0.203 0.000 1.143 108 L CA -0.352 54.352 54.840 -0.228 0.000 0.809 108 L CB 1.324 43.287 42.059 -0.160 0.000 1.124 108 L HN 0.823 nan 8.230 nan 0.000 0.456 109 A N 1.766 124.507 122.820 -0.130 0.000 2.015 109 A HA -0.038 4.498 4.320 0.359 0.000 0.219 109 A C 0.745 178.277 177.584 -0.086 0.000 1.163 109 A CA 1.120 53.097 52.037 -0.099 0.000 0.646 109 A CB -0.081 18.882 19.000 -0.061 0.000 0.806 109 A HN 0.776 nan 8.150 nan 0.000 0.448 110 Q N -1.331 118.420 119.800 -0.081 0.000 2.451 110 Q HA 0.571 5.127 4.340 0.359 0.000 0.281 110 Q C -0.891 175.069 176.000 -0.067 0.000 1.099 110 Q CA -0.332 55.434 55.803 -0.062 0.000 0.806 110 Q CB 2.014 30.727 28.738 -0.041 0.000 1.419 110 Q HN 0.145 nan 8.270 nan 0.000 0.427 111 S N 0.700 116.371 115.700 -0.048 0.000 2.465 111 S HA 0.392 5.077 4.470 0.359 0.000 0.279 111 S C -0.055 174.534 174.600 -0.019 0.000 1.201 111 S CA -0.740 57.440 58.200 -0.033 0.000 1.053 111 S CB 0.259 63.449 63.200 -0.017 0.000 0.953 111 S HN 0.454 nan 8.310 nan 0.000 0.488 112 V N 2.580 122.485 119.914 -0.014 0.000 3.051 112 V HA 0.479 4.814 4.120 0.359 0.000 0.306 112 V C 0.364 176.460 176.094 0.004 0.000 1.083 112 V CA -0.469 61.826 62.300 -0.009 0.000 1.104 112 V CB 0.490 32.308 31.823 -0.009 0.000 1.027 112 V HN 0.678 nan 8.190 nan 0.000 0.483 113 T N 5.140 119.697 114.554 0.006 0.000 2.806 113 T HA 0.561 5.127 4.350 0.359 0.000 0.290 113 T C -0.060 174.654 174.700 0.023 0.000 0.966 113 T CA -0.290 61.818 62.100 0.013 0.000 1.060 113 T CB 0.741 69.617 68.868 0.013 0.000 0.927 113 T HN 0.603 nan 8.240 nan 0.000 0.485 114 L N 4.455 125.691 121.223 0.022 0.000 2.350 114 L HA 0.557 5.113 4.340 0.359 0.000 0.275 114 L C 0.431 177.312 176.870 0.019 0.000 1.099 114 L CA -0.631 54.223 54.840 0.024 0.000 0.808 114 L CB 0.536 42.606 42.059 0.019 0.000 1.149 114 L HN 0.823 nan 8.230 nan 0.000 0.442 115 N N -1.288 117.420 118.700 0.014 0.000 3.449 115 N HA 0.069 5.024 4.740 0.359 0.000 0.312 115 N C 0.162 175.617 175.510 -0.092 0.000 1.557 115 N CA -0.214 52.828 53.050 -0.013 0.000 0.864 115 N CB 0.390 38.905 38.487 0.046 0.000 1.799 115 N HN 0.318 nan 8.380 nan 0.000 0.554 116 S N -1.959 113.595 115.700 -0.243 0.000 2.474 116 S HA -0.091 4.595 4.470 0.359 0.000 0.235 116 S C 0.471 174.757 174.600 -0.522 0.000 0.997 116 S CA 0.733 58.678 58.200 -0.426 0.000 0.949 116 S CB -0.798 62.067 63.200 -0.559 0.000 0.766 116 S HN 0.548 nan 8.310 nan 0.000 0.517 117 Y N 0.732 121.023 120.300 -0.015 0.000 2.462 117 Y HA 0.520 5.283 4.550 0.354 0.000 0.261 117 Y C 0.272 176.186 175.900 0.023 0.000 1.146 117 Y CA -0.582 57.519 58.100 0.001 0.000 1.283 117 Y CB 0.555 39.016 38.460 0.002 0.000 1.090 117 Y HN 0.114 nan 8.280 nan 0.000 0.526 118 V N 1.823 121.800 119.914 0.106 0.000 2.498 118 V HA 0.396 4.731 4.120 0.359 0.000 0.283 118 V C -0.777 175.349 176.094 0.054 0.000 1.015 118 V CA -0.764 61.590 62.300 0.090 0.000 0.867 118 V CB 1.347 33.218 31.823 0.080 0.000 1.025 118 V HN -0.015 nan 8.190 nan 0.000 0.441 119 Q N 3.058 122.895 119.800 0.062 0.000 2.456 119 Q HA 0.613 5.169 4.340 0.359 0.000 0.284 119 Q C -0.960 175.085 176.000 0.075 0.000 1.061 119 Q CA -0.787 55.047 55.803 0.052 0.000 0.799 119 Q CB 3.332 32.090 28.738 0.033 0.000 1.445 119 Q HN 0.593 nan 8.270 nan 0.000 0.411 120 L N 0.841 122.105 121.223 0.069 0.000 2.416 120 L HA 0.366 4.922 4.340 0.359 0.000 0.272 120 L C 1.029 177.957 176.870 0.097 0.000 1.161 120 L CA -0.323 54.565 54.840 0.080 0.000 0.845 120 L CB 0.298 42.397 42.059 0.066 0.000 1.119 120 L HN 0.653 nan 8.230 nan 0.000 0.464 121 G N 2.362 111.229 108.800 0.112 0.000 2.403 121 G HA2 0.374 4.550 3.960 0.359 0.000 0.259 121 G HA3 0.374 4.550 3.960 0.359 0.000 0.259 121 G C -0.288 174.674 174.900 0.104 0.000 1.244 121 G CA -0.445 44.735 45.100 0.133 0.000 0.849 121 G HN 0.348 nan 8.290 nan 0.000 0.532 122 V N 3.772 123.759 119.914 0.122 0.000 2.427 122 V HA 0.196 4.532 4.120 0.359 0.000 0.268 122 V C 0.599 176.733 176.094 0.065 0.000 1.046 122 V CA -0.179 62.176 62.300 0.092 0.000 0.970 122 V CB 0.553 32.445 31.823 0.114 0.000 1.001 122 V HN 0.455 nan 8.190 nan 0.000 0.476 123 L N 7.627 128.863 121.223 0.022 0.000 2.360 123 L HA 0.521 5.076 4.340 0.359 0.000 0.271 123 L C -2.067 174.759 176.870 -0.074 0.000 1.057 123 L CA -1.912 52.910 54.840 -0.029 0.000 0.803 123 L CB 1.549 43.597 42.059 -0.018 0.000 1.207 123 L HN 0.405 nan 8.230 nan 0.000 0.445 124 P HA 0.147 nan 4.420 nan 0.000 0.272 124 P C -0.748 176.492 177.300 -0.100 0.000 1.230 124 P CA -0.490 62.482 63.100 -0.214 0.000 0.788 124 P CB 0.460 31.833 31.700 -0.544 0.000 0.949 125 R N 0.539 121.008 120.500 -0.051 0.000 2.679 125 R HA 0.296 4.852 4.340 0.359 0.000 0.268 125 R C 0.440 176.724 176.300 -0.028 0.000 1.044 125 R CA -0.150 55.934 56.100 -0.026 0.000 1.105 125 R CB 0.079 30.376 30.300 -0.006 0.000 0.989 125 R HN 0.569 nan 8.270 nan 0.000 0.447 126 A N 1.363 124.173 122.820 -0.017 0.000 2.565 126 A HA 0.301 4.837 4.320 0.359 0.000 0.237 126 A C 1.364 178.939 177.584 -0.015 0.000 1.053 126 A CA 0.872 52.901 52.037 -0.014 0.000 0.755 126 A CB -0.278 18.718 19.000 -0.008 0.000 0.980 126 A HN 0.949 nan 8.150 nan 0.000 0.506 127 G N 1.850 110.638 108.800 -0.020 0.000 2.199 127 G HA2 -0.226 3.950 3.960 0.359 0.000 0.254 127 G HA3 -0.226 3.950 3.960 0.359 0.000 0.254 127 G C 0.499 175.397 174.900 -0.003 0.000 0.982 127 G CA 0.534 45.623 45.100 -0.019 0.000 0.632 127 G HN 1.275 nan 8.290 nan 0.000 0.529 128 T N 2.459 117.019 114.554 0.010 0.000 2.888 128 T HA 0.483 5.048 4.350 0.359 0.000 0.301 128 T C 0.384 175.126 174.700 0.070 0.000 1.001 128 T CA 0.415 62.543 62.100 0.046 0.000 1.147 128 T CB 1.042 69.957 68.868 0.079 0.000 0.931 128 T HN 0.265 nan 8.240 nan 0.000 0.541 129 I N 4.105 124.709 120.570 0.056 0.000 2.436 129 I HA 0.348 4.733 4.170 0.359 0.000 0.289 129 I C 0.147 176.284 176.117 0.033 0.000 1.010 129 I CA -0.788 60.540 61.300 0.046 0.000 1.098 129 I CB 1.528 39.537 38.000 0.015 0.000 1.266 129 I HN 0.482 nan 8.210 nan 0.000 0.434 130 L N 4.474 125.703 121.223 0.011 0.000 2.371 130 L HA 0.464 5.019 4.340 0.359 0.000 0.272 130 L C 1.007 177.856 176.870 -0.036 0.000 1.124 130 L CA -0.533 54.279 54.840 -0.046 0.000 0.816 130 L CB 1.184 43.157 42.059 -0.143 0.000 1.129 130 L HN 0.708 nan 8.230 nan 0.000 0.448 131 A N 2.807 125.605 122.820 -0.037 0.000 2.507 131 A HA -0.022 4.513 4.320 0.359 0.000 0.235 131 A C 0.285 177.847 177.584 -0.037 0.000 1.070 131 A CA -0.191 51.829 52.037 -0.028 0.000 0.768 131 A CB -0.164 18.822 19.000 -0.025 0.000 1.011 131 A HN 0.823 nan 8.150 nan 0.000 0.502 132 N N 0.722 119.405 118.700 -0.028 0.000 2.294 132 N HA -0.073 4.882 4.740 0.359 0.000 0.248 132 N C 0.574 176.061 175.510 -0.039 0.000 1.242 132 N CA 1.598 54.627 53.050 -0.035 0.000 0.848 132 N CB -0.074 38.394 38.487 -0.032 0.000 1.084 132 N HN 0.778 nan 8.380 nan 0.000 0.457 133 N N 0.159 118.830 118.700 -0.049 0.000 2.776 133 N HA -0.212 4.744 4.740 0.359 0.000 0.250 133 N C -1.345 174.128 175.510 -0.061 0.000 1.112 133 N CA 0.942 53.963 53.050 -0.049 0.000 0.733 133 N CB -1.268 37.208 38.487 -0.018 0.000 1.097 133 N HN 0.438 nan 8.380 nan 0.000 0.558 134 S N 0.986 116.634 115.700 -0.088 0.000 2.576 134 S HA 0.325 5.010 4.470 0.359 0.000 0.276 134 S C -2.277 172.241 174.600 -0.137 0.000 1.339 134 S CA -0.670 57.471 58.200 -0.099 0.000 1.039 134 S CB 1.087 64.209 63.200 -0.131 0.000 0.902 134 S HN 0.180 nan 8.310 nan 0.000 0.516 135 P HA 0.338 nan 4.420 nan 0.000 0.282 135 P C -1.011 176.242 177.300 -0.078 0.000 1.274 135 P CA -0.224 62.847 63.100 -0.048 0.000 0.770 135 P CB 0.031 31.837 31.700 0.176 0.000 0.867 136 c N 3.683 122.115 118.600 -0.280 0.000 3.090 136 c HA 0.549 5.335 4.570 0.359 0.000 0.305 136 c C -0.844 173.068 174.090 -0.297 0.000 1.292 136 c CA -0.483 55.759 56.329 -0.145 0.000 1.482 136 c CB 1.416 43.780 42.510 -0.244 0.000 1.897 136 c HN 0.495 nan 8.230 nan 0.000 0.469 137 Y N 0.904 121.207 120.300 0.004 0.000 2.376 137 Y HA 0.623 5.386 4.550 0.355 0.000 0.340 137 Y C 0.201 175.982 175.900 -0.197 0.000 0.965 137 Y CA -0.492 57.557 58.100 -0.086 0.000 1.078 137 Y CB 1.236 39.596 38.460 -0.167 0.000 1.193 137 Y HN 0.636 nan 8.280 nan 0.000 0.452 138 I N 3.689 124.250 120.570 -0.015 0.000 2.472 138 I HA 0.404 4.789 4.170 0.359 0.000 0.290 138 I C -0.261 175.794 176.117 -0.103 0.000 1.016 138 I CA -0.004 61.276 61.300 -0.034 0.000 1.348 138 I CB 0.795 38.860 38.000 0.109 0.000 1.417 138 I HN 0.792 nan 8.210 nan 0.000 0.521 139 T N 2.809 117.257 114.554 -0.177 0.000 2.907 139 T HA 0.926 5.492 4.350 0.359 0.000 0.292 139 T C -0.375 174.211 174.700 -0.191 0.000 1.043 139 T CA -0.504 61.437 62.100 -0.264 0.000 1.003 139 T CB 1.914 70.501 68.868 -0.469 0.000 1.084 139 T HN 1.041 nan 8.240 nan 0.000 0.483 140 G N -0.143 108.482 108.800 -0.291 0.000 2.316 140 G HA2 0.350 4.526 3.960 0.359 0.000 0.296 140 G HA3 0.350 4.526 3.960 0.359 0.000 0.296 140 G C -1.065 173.628 174.900 -0.344 0.000 1.399 140 G CA -0.853 44.102 45.100 -0.243 0.000 0.833 140 G HN 0.679 nan 8.290 nan 0.000 0.565 141 W N 1.004 122.249 121.300 -0.092 0.000 3.239 141 W HA 0.359 5.110 4.660 0.151 0.000 0.368 141 W C 1.237 177.676 176.519 -0.134 0.000 1.154 141 W CA -0.067 57.147 57.345 -0.218 0.000 1.860 141 W CB 0.705 29.839 29.460 -0.543 0.000 1.094 141 W HN 0.826 nan 8.180 nan 0.000 0.643 142 G N 1.198 110.101 108.800 0.172 0.000 2.712 142 G HA2 0.248 4.424 3.960 0.359 0.000 0.258 142 G HA3 0.248 4.424 3.960 0.359 0.000 0.258 142 G C 0.140 175.110 174.900 0.116 0.000 1.241 142 G CA -0.642 44.562 45.100 0.173 0.000 0.923 142 G HN -0.050 nan 8.290 nan 0.000 0.548 143 L N -0.266 121.025 121.223 0.113 0.000 2.543 143 L HA 0.046 4.601 4.340 0.359 0.000 0.285 143 L C 2.012 178.923 176.870 0.068 0.000 1.236 143 L CA 0.488 55.380 54.840 0.087 0.000 0.871 143 L CB 0.436 42.545 42.059 0.083 0.000 1.121 143 L HN 0.780 nan 8.230 nan 0.000 0.501 144 T N -0.864 113.724 114.554 0.058 0.000 3.107 144 T HA 0.214 4.780 4.350 0.359 0.000 0.249 144 T C 0.780 175.507 174.700 0.045 0.000 1.096 144 T CA -0.045 62.083 62.100 0.048 0.000 1.012 144 T CB 0.247 69.141 68.868 0.043 0.000 0.977 144 T HN 0.605 nan 8.240 nan 0.000 0.527 148 N N 0.400 119.127 118.700 0.044 0.000 2.714 148 N HA -0.161 4.795 4.740 0.359 0.000 0.250 148 N C 0.589 176.124 175.510 0.042 0.000 1.117 148 N CA 1.505 54.581 53.050 0.042 0.000 0.719 148 N CB -0.872 37.635 38.487 0.034 0.000 1.081 148 N HN 0.926 nan 8.380 nan 0.000 0.557 149 G N -0.273 108.556 108.800 0.047 0.000 2.882 149 G HA2 0.516 4.692 3.960 0.359 0.000 0.164 149 G HA3 0.516 4.692 3.960 0.359 0.000 0.164 149 G C 0.048 174.981 174.900 0.054 0.000 1.429 149 G CA 0.034 45.162 45.100 0.047 0.000 1.059 149 G HN 0.342 nan 8.290 nan 0.000 0.581 150 Q N -1.147 118.686 119.800 0.056 0.000 2.433 150 Q HA 0.620 5.175 4.340 0.359 0.000 0.279 150 Q C -0.837 175.205 176.000 0.070 0.000 1.105 150 Q CA -0.923 54.917 55.803 0.061 0.000 0.815 150 Q CB 1.841 30.610 28.738 0.051 0.000 1.403 150 Q HN 0.358 nan 8.270 nan 0.000 0.435 151 L N 1.447 122.718 121.223 0.081 0.000 2.506 151 L HA 0.260 4.816 4.340 0.359 0.000 0.281 151 L C 0.497 177.412 176.870 0.075 0.000 1.228 151 L CA -0.163 54.730 54.840 0.088 0.000 0.850 151 L CB 0.247 42.356 42.059 0.085 0.000 1.110 151 L HN 0.859 nan 8.230 nan 0.000 0.496 152 A N 2.554 125.428 122.820 0.090 0.000 2.425 152 A HA 0.130 4.666 4.320 0.359 0.000 0.242 152 A C 0.837 178.500 177.584 0.131 0.000 1.077 152 A CA -0.126 51.966 52.037 0.092 0.000 0.781 152 A CB 0.497 19.537 19.000 0.067 0.000 1.020 152 A HN 0.909 nan 8.150 nan 0.000 0.494 153 Q N -0.177 119.682 119.800 0.098 0.000 2.163 153 Q HA -0.005 4.551 4.340 0.359 0.000 0.198 153 Q C 0.587 176.677 176.000 0.151 0.000 0.954 153 Q CA 1.451 57.309 55.803 0.092 0.000 0.851 153 Q CB -0.063 28.706 28.738 0.052 0.000 0.928 153 Q HN 0.940 nan 8.270 nan 0.000 0.459 154 T N -1.401 113.205 114.554 0.086 0.000 2.888 154 T HA 0.447 5.012 4.350 0.359 0.000 0.284 154 T C -0.258 174.295 174.700 -0.245 0.000 1.017 154 T CA -0.944 61.104 62.100 -0.088 0.000 1.022 154 T CB 1.571 70.368 68.868 -0.118 0.000 1.013 154 T HN 0.001 nan 8.240 nan 0.000 0.465 155 L N 2.737 123.608 121.223 -0.587 0.000 2.540 155 L HA 0.213 4.769 4.340 0.359 0.000 0.276 155 L C 0.075 176.699 176.870 -0.410 0.000 1.212 155 L CA 0.782 55.081 54.840 -0.901 0.000 0.893 155 L CB -0.043 41.545 42.059 -0.786 0.000 1.138 155 L HN 0.639 nan 8.230 nan 0.000 0.491 156 Q N 4.633 124.208 119.800 -0.376 0.000 2.257 156 Q HA 0.434 4.990 4.340 0.359 0.000 0.262 156 Q C -1.016 174.908 176.000 -0.127 0.000 0.997 156 Q CA -0.551 55.159 55.803 -0.154 0.000 0.873 156 Q CB 1.989 30.668 28.738 -0.098 0.000 1.312 156 Q HN 0.755 nan 8.270 nan 0.000 0.450 157 Q N -0.686 119.107 119.800 -0.012 0.000 2.397 157 Q HA 0.884 5.440 4.340 0.359 0.000 0.275 157 Q C -1.636 174.465 176.000 0.168 0.000 1.090 157 Q CA -1.137 54.689 55.803 0.038 0.000 0.809 157 Q CB 2.276 31.057 28.738 0.072 0.000 1.362 157 Q HN 0.527 nan 8.270 nan 0.000 0.431 158 A N 1.747 124.706 122.820 0.230 0.000 2.486 158 A HA 0.475 5.010 4.320 0.359 0.000 0.300 158 A C -2.090 175.618 177.584 0.206 0.000 1.048 158 A CA -0.671 51.509 52.037 0.238 0.000 0.696 158 A CB 1.302 20.376 19.000 0.123 0.000 1.278 158 A HN 0.728 nan 8.150 nan 0.000 0.405 159 Y N 2.761 123.032 120.300 -0.048 0.000 2.480 159 Y HA 0.552 5.317 4.550 0.358 0.000 0.341 159 Y C -0.750 175.035 175.900 -0.191 0.000 1.031 159 Y CA -0.191 57.664 58.100 -0.409 0.000 1.295 159 Y CB 0.321 38.569 38.460 -0.354 0.000 1.162 159 Y HN 0.478 nan 8.280 nan 0.000 0.523 160 L N 10.284 131.149 121.223 -0.597 0.000 2.442 160 L HA 0.388 4.944 4.340 0.359 0.000 0.261 160 L C -2.479 174.088 176.870 -0.505 0.000 1.000 160 L CA -2.066 52.546 54.840 -0.379 0.000 0.882 160 L CB 1.627 43.599 42.059 -0.145 0.000 1.207 160 L HN 0.513 nan 8.230 nan 0.000 0.443 161 P HA 0.138 nan 4.420 nan 0.000 0.276 161 P C -0.059 177.119 177.300 -0.204 0.000 1.244 161 P CA -0.199 62.662 63.100 -0.399 0.000 0.801 161 P CB 0.916 32.447 31.700 -0.283 0.000 1.006 162 T N -1.322 113.130 114.554 -0.170 0.000 2.900 162 T HA 0.272 4.838 4.350 0.359 0.000 0.307 162 T C 0.125 174.791 174.700 -0.057 0.000 1.065 162 T CA -0.429 61.608 62.100 -0.106 0.000 1.105 162 T CB 0.033 68.834 68.868 -0.111 0.000 0.979 162 T HN 0.167 nan 8.240 nan 0.000 0.544 163 V N 3.847 123.748 119.914 -0.023 0.000 2.376 163 V HA 0.315 4.650 4.120 0.359 0.000 0.287 163 V C 0.096 176.168 176.094 -0.037 0.000 1.015 163 V CA -1.092 61.188 62.300 -0.033 0.000 0.834 163 V CB 0.947 32.771 31.823 0.001 0.000 1.001 163 V HN 1.147 nan 8.190 nan 0.000 0.428 164 D N 2.911 123.282 120.400 -0.049 0.000 2.363 164 D HA -0.069 4.787 4.640 0.359 0.000 0.240 164 D C 1.095 177.402 176.300 0.010 0.000 1.236 164 D CA -0.171 53.827 54.000 -0.003 0.000 0.927 164 D CB 0.657 41.458 40.800 0.001 0.000 1.150 164 D HN 0.446 nan 8.370 nan 0.000 0.458 165 Y N 0.722 120.998 120.300 -0.040 0.000 2.165 165 Y HA -0.195 4.570 4.550 0.358 0.000 0.286 165 Y C 2.457 178.336 175.900 -0.036 0.000 1.155 165 Y CA 2.673 60.756 58.100 -0.027 0.000 1.164 165 Y CB -0.700 37.750 38.460 -0.016 0.000 0.978 165 Y HN 0.483 nan 8.280 nan 0.000 0.513 166 A N 0.313 123.095 122.820 -0.063 0.000 1.908 166 A HA -0.194 4.342 4.320 0.359 0.000 0.218 166 A C 2.298 179.741 177.584 -0.235 0.000 1.181 166 A CA 2.219 54.167 52.037 -0.149 0.000 0.627 166 A CB -1.087 17.897 19.000 -0.027 0.000 0.818 166 A HN 0.593 nan 8.150 nan 0.000 0.445 167 I N -1.567 118.853 120.570 -0.250 0.000 2.277 167 I HA -0.196 4.190 4.170 0.359 0.000 0.243 167 I C 2.601 178.398 176.117 -0.533 0.000 1.094 167 I CA 0.903 61.959 61.300 -0.407 0.000 1.393 167 I CB -0.427 37.304 38.000 -0.448 0.000 1.078 167 I HN 0.488 nan 8.210 nan 0.000 0.417 168 c N 1.091 119.473 118.600 -0.363 0.000 2.422 168 c HA -0.064 4.721 4.570 0.359 0.000 0.279 168 c C 2.288 176.365 174.090 -0.021 0.000 1.305 168 c CA 1.100 57.342 56.329 -0.145 0.000 1.757 168 c CB -1.129 41.382 42.510 0.002 0.000 1.962 168 c HN 0.560 nan 8.230 nan 0.000 0.499 169 S N 0.590 116.135 115.700 -0.257 0.000 3.965 169 S HA 0.239 4.924 4.470 0.359 0.000 0.195 169 S C 1.051 175.577 174.600 -0.123 0.000 1.449 169 S CA 0.669 58.730 58.200 -0.233 0.000 0.965 169 S CB -0.229 62.576 63.200 -0.658 0.000 1.459 169 S HN 0.999 nan 8.310 nan 0.000 0.476 170 S N 0.368 116.110 115.700 0.069 0.000 2.569 170 S HA -0.358 4.327 4.470 0.359 0.000 0.331 170 S C 0.716 175.238 174.600 -0.131 0.000 1.248 170 S CA 1.815 59.999 58.200 -0.026 0.000 1.168 170 S CB -1.470 61.706 63.200 -0.041 0.000 0.595 170 S HN 0.783 nan 8.310 nan 0.000 0.517 171 Y N -0.858 119.388 120.300 -0.089 0.000 3.115 171 Y HA 0.467 5.231 4.550 0.358 0.000 0.252 171 Y C 1.936 177.735 175.900 -0.169 0.000 0.907 171 Y CA 0.042 58.064 58.100 -0.129 0.000 1.261 171 Y CB -0.680 37.775 38.460 -0.008 0.000 1.128 171 Y HN 0.201 nan 8.280 nan 0.000 0.541 172 W N 0.291 121.705 121.300 0.191 0.000 3.211 172 W HA 0.352 5.228 4.660 0.360 0.000 0.292 172 W C 1.169 177.733 176.519 0.075 0.000 1.268 172 W CA 0.699 58.118 57.345 0.122 0.000 1.702 172 W CB -0.132 29.416 29.460 0.147 0.000 1.092 172 W HN 0.653 nan 8.180 nan 0.000 0.643 173 G N 1.197 110.139 108.800 0.236 0.000 2.574 173 G HA2 -0.407 3.769 3.960 0.359 0.000 0.282 173 G HA3 -0.407 3.769 3.960 0.359 0.000 0.282 173 G C 0.901 175.879 174.900 0.130 0.000 1.257 173 G CA 0.728 45.908 45.100 0.134 0.000 0.956 173 G HN 0.419 nan 8.290 nan 0.000 0.560 174 S N -0.744 115.019 115.700 0.105 0.000 2.754 174 S HA 0.213 4.898 4.470 0.359 0.000 0.223 174 S C 1.828 176.501 174.600 0.121 0.000 0.951 174 S CA 1.395 59.657 58.200 0.102 0.000 0.954 174 S CB 0.076 63.324 63.200 0.078 0.000 0.780 174 S HN 0.860 nan 8.310 nan 0.000 0.509 175 T N 1.872 116.530 114.554 0.174 0.000 2.708 175 T HA -0.013 4.553 4.350 0.359 0.000 0.266 175 T C 1.002 175.787 174.700 0.143 0.000 1.037 175 T CA 1.031 63.233 62.100 0.170 0.000 1.146 175 T CB -0.310 68.770 68.868 0.353 0.000 0.865 175 T HN 0.439 nan 8.240 nan 0.000 0.435 176 V N 2.045 122.063 119.914 0.173 0.000 2.881 176 V HA 0.318 4.654 4.120 0.359 0.000 0.303 176 V C -0.359 175.858 176.094 0.206 0.000 1.070 176 V CA -0.205 62.175 62.300 0.133 0.000 1.074 176 V CB 0.834 32.708 31.823 0.085 0.000 1.012 176 V HN 0.169 nan 8.190 nan 0.000 0.482 177 K N 3.799 124.313 120.400 0.190 0.000 2.400 177 K HA 0.349 4.884 4.320 0.359 0.000 0.246 177 K C 0.399 177.064 176.600 0.108 0.000 0.995 177 K CA -0.803 55.587 56.287 0.171 0.000 0.840 177 K CB 1.139 33.650 32.500 0.019 0.000 1.293 177 K HN 0.615 nan 8.250 nan 0.000 0.445 178 N N 0.501 119.106 118.700 -0.157 0.000 2.453 178 N HA -0.131 4.825 4.740 0.359 0.000 0.183 178 N C 0.843 176.273 175.510 -0.132 0.000 1.041 178 N CA 1.182 54.043 53.050 -0.316 0.000 0.900 178 N CB 0.119 38.288 38.487 -0.531 0.000 0.961 178 N HN 0.534 nan 8.380 nan 0.000 0.443 179 S N -1.269 114.375 115.700 -0.093 0.000 2.660 179 S HA 0.162 4.847 4.470 0.359 0.000 0.223 179 S C 0.485 175.106 174.600 0.036 0.000 0.963 179 S CA -0.125 58.043 58.200 -0.054 0.000 0.932 179 S CB -0.291 62.847 63.200 -0.103 0.000 0.775 179 S HN 0.163 nan 8.310 nan 0.000 0.531 180 M N 0.967 120.587 119.600 0.033 0.000 2.662 180 M HA 0.543 5.239 4.480 0.359 0.000 0.310 180 M C -1.325 175.013 176.300 0.062 0.000 1.204 180 M CA -0.800 54.527 55.300 0.045 0.000 0.891 180 M CB 2.528 35.130 32.600 0.003 0.000 1.732 180 M HN -0.137 nan 8.290 nan 0.000 0.467 181 V N 0.811 120.774 119.914 0.083 0.000 2.459 181 V HA 0.421 4.757 4.120 0.359 0.000 0.295 181 V C -0.741 175.436 176.094 0.138 0.000 1.029 181 V CA -0.785 61.567 62.300 0.086 0.000 0.874 181 V CB 1.667 33.513 31.823 0.039 0.000 0.985 181 V HN 0.950 nan 8.190 nan 0.000 0.438 182 c N 3.854 122.511 118.600 0.095 0.000 2.358 182 c HA 0.945 5.731 4.570 0.359 0.000 0.342 182 c C 0.516 174.687 174.090 0.135 0.000 1.234 182 c CA -0.460 55.944 56.329 0.126 0.000 1.969 182 c CB 0.516 43.089 42.510 0.106 0.000 2.346 182 c HN 1.056 nan 8.230 nan 0.000 0.525 183 A N 2.261 125.216 122.820 0.226 0.000 2.520 183 A HA 0.898 5.434 4.320 0.359 0.000 0.298 183 A C 0.086 177.749 177.584 0.132 0.000 1.051 183 A CA 0.487 52.588 52.037 0.107 0.000 0.690 183 A CB 0.907 19.885 19.000 -0.037 0.000 1.281 183 A HN 2.380 nan 8.150 nan 0.000 0.402 184 G N 1.001 109.829 108.800 0.046 0.000 2.603 184 G HA2 0.420 4.596 3.960 0.359 0.000 0.245 184 G HA3 0.420 4.596 3.960 0.359 0.000 0.245 184 G C 1.446 176.402 174.900 0.094 0.000 1.195 184 G CA 1.438 46.567 45.100 0.049 0.000 0.953 184 G HN 2.861 nan 8.290 nan 0.000 0.566 185 G N -0.155 108.703 108.800 0.097 0.000 2.136 185 G HA2 -0.026 4.150 3.960 0.359 0.000 0.242 185 G HA3 -0.026 4.150 3.960 0.359 0.000 0.242 185 G C 0.783 175.702 174.900 0.031 0.000 0.989 185 G CA 1.490 46.637 45.100 0.078 0.000 0.682 185 G HN 2.238 nan 8.290 nan 0.000 0.522 186 D N -0.073 120.347 120.400 0.034 0.000 2.349 186 D HA 0.340 5.196 4.640 0.359 0.000 0.224 186 D C 1.744 178.048 176.300 0.006 0.000 1.029 186 D CA 0.656 54.669 54.000 0.022 0.000 0.879 186 D CB -0.625 40.197 40.800 0.036 0.000 0.906 186 D HN 1.621 nan 8.370 nan 0.000 0.528 187 G N 0.979 109.779 108.800 -0.001 0.000 2.149 187 G HA2 -0.346 3.829 3.960 0.359 0.000 0.235 187 G HA3 -0.346 3.829 3.960 0.359 0.000 0.235 187 G C 0.088 174.993 174.900 0.008 0.000 1.018 187 G CA -0.118 44.977 45.100 -0.008 0.000 0.728 187 G HN 0.462 nan 8.290 nan 0.000 0.508 188 R N -0.144 120.384 120.500 0.047 0.000 2.465 188 R HA 0.237 4.793 4.340 0.359 0.000 0.273 188 R C 0.555 176.889 176.300 0.056 0.000 0.952 188 R CA 1.560 57.694 56.100 0.056 0.000 1.103 188 R CB 0.220 30.561 30.300 0.067 0.000 0.861 188 R HN 0.636 nan 8.270 nan 0.000 0.425 189 S N 0.172 115.908 115.700 0.060 0.000 2.586 189 S HA 0.392 5.078 4.470 0.359 0.000 0.277 189 S C -0.354 174.283 174.600 0.061 0.000 1.131 189 S CA -0.313 57.925 58.200 0.064 0.000 0.848 189 S CB 1.216 64.450 63.200 0.057 0.000 1.091 189 S HN 0.793 nan 8.310 nan 0.000 0.453 190 G N 0.946 109.779 108.800 0.055 0.000 2.732 190 G HA2 0.482 4.658 3.960 0.359 0.000 0.244 190 G HA3 0.482 4.658 3.960 0.359 0.000 0.244 190 G C 0.145 175.068 174.900 0.039 0.000 1.226 190 G CA 0.351 45.471 45.100 0.033 0.000 0.860 190 G HN 1.056 nan 8.290 nan 0.000 0.583 191 c N -1.110 117.522 118.600 0.054 0.000 3.336 191 c HA 0.539 5.325 4.570 0.359 0.000 0.339 191 c C -0.549 173.599 174.090 0.095 0.000 1.468 191 c CA -0.708 55.663 56.329 0.071 0.000 1.287 191 c CB 1.027 43.580 42.510 0.071 0.000 1.682 191 c HN 0.828 nan 8.230 nan 0.000 0.451 192 Q N 0.633 120.496 119.800 0.106 0.000 2.315 192 Q HA 0.424 4.980 4.340 0.359 0.000 0.289 192 Q C 1.012 177.113 176.000 0.168 0.000 1.044 192 Q CA 2.079 57.961 55.803 0.132 0.000 0.920 192 Q CB 0.283 29.093 28.738 0.120 0.000 1.214 192 Q HN 1.499 nan 8.270 nan 0.000 0.392 193 G N 2.262 111.183 108.800 0.201 0.000 2.213 193 G HA2 -0.245 3.931 3.960 0.359 0.000 0.236 193 G HA3 -0.245 3.931 3.960 0.359 0.000 0.236 193 G C 0.472 175.577 174.900 0.342 0.000 0.991 193 G CA 0.207 45.483 45.100 0.292 0.000 0.629 193 G HN 0.646 nan 8.290 nan 0.000 0.517 194 D N 0.869 121.399 120.400 0.216 0.000 2.333 194 D HA 0.170 5.026 4.640 0.359 0.000 0.208 194 D C 1.447 177.820 176.300 0.121 0.000 0.984 194 D CA 0.732 54.836 54.000 0.172 0.000 0.873 194 D CB 0.056 40.916 40.800 0.101 0.000 0.935 194 D HN 0.371 nan 8.370 nan 0.000 0.521 195 S N -0.497 115.267 115.700 0.106 0.000 2.561 195 S HA 0.265 4.951 4.470 0.359 0.000 0.294 195 S C 1.587 176.173 174.600 -0.024 0.000 1.294 195 S CA 0.877 59.108 58.200 0.051 0.000 1.055 195 S CB 0.909 64.185 63.200 0.126 0.000 0.819 195 S HN 0.482 nan 8.310 nan 0.000 0.503 196 G N 1.853 110.611 108.800 -0.069 0.000 2.284 196 G HA2 -0.203 3.972 3.960 0.359 0.000 0.247 196 G HA3 -0.203 3.972 3.960 0.359 0.000 0.247 196 G C 0.454 175.354 174.900 0.001 0.000 1.012 196 G CA 0.094 45.148 45.100 -0.076 0.000 0.618 196 G HN 1.134 nan 8.290 nan 0.000 0.521 197 G N 0.912 109.738 108.800 0.044 0.000 2.588 197 G HA2 0.635 4.810 3.960 0.359 0.000 0.281 197 G HA3 0.635 4.810 3.960 0.359 0.000 0.281 197 G C -2.047 172.856 174.900 0.005 0.000 1.236 197 G CA -0.297 44.832 45.100 0.048 0.000 0.969 197 G HN 0.374 nan 8.290 nan 0.000 0.504 198 P HA 0.279 nan 4.420 nan 0.000 0.281 198 P C -1.031 176.046 177.300 -0.371 0.000 1.249 198 P CA -0.514 62.402 63.100 -0.308 0.000 0.810 198 P CB 1.864 33.167 31.700 -0.661 0.000 1.008 199 L N 3.912 124.893 121.223 -0.404 0.000 2.298 199 L HA 0.358 4.914 4.340 0.359 0.000 0.284 199 L C -0.259 176.389 176.870 -0.369 0.000 1.013 199 L CA -0.392 54.139 54.840 -0.514 0.000 0.824 199 L CB 0.149 41.637 42.059 -0.951 0.000 1.221 199 L HN 0.348 nan 8.230 nan 0.000 0.418 200 H N 4.469 123.457 119.070 -0.138 0.000 2.552 200 H HA 0.402 5.169 4.556 0.353 0.000 0.311 200 H C -0.830 174.651 175.328 0.254 0.000 1.071 200 H CA -0.543 55.554 56.048 0.081 0.000 1.307 200 H CB 1.114 30.851 29.762 -0.042 0.000 1.416 200 H HN 0.582 nan 8.280 nan 0.000 0.464 201 c N 4.096 122.930 118.600 0.390 0.000 2.455 201 c HA 0.219 5.005 4.570 0.359 0.000 0.320 201 c C 0.248 174.391 174.090 0.088 0.000 1.226 201 c CA -0.934 55.485 56.329 0.150 0.000 1.569 201 c CB 1.296 43.649 42.510 -0.261 0.000 2.200 201 c HN 0.634 nan 8.230 nan 0.000 0.491 202 L N 4.252 125.398 121.223 -0.129 0.000 2.278 202 L HA 0.701 5.256 4.340 0.359 0.000 0.287 202 L C -0.590 176.160 176.870 -0.200 0.000 1.072 202 L CA 0.524 55.102 54.840 -0.437 0.000 0.819 202 L CB 0.483 42.194 42.059 -0.579 0.000 1.176 202 L HN 0.567 nan 8.230 nan 0.000 0.435 203 V N 5.363 125.201 119.914 -0.127 0.000 2.569 203 V HA 0.400 4.735 4.120 0.359 0.000 0.301 203 V C -0.090 175.985 176.094 -0.033 0.000 1.044 203 V CA -0.989 61.279 62.300 -0.054 0.000 0.874 203 V CB 1.628 33.462 31.823 0.018 0.000 1.002 203 V HN 0.780 nan 8.190 nan 0.000 0.424 204 N N 3.688 122.369 118.700 -0.032 0.000 2.721 204 N HA -0.230 4.726 4.740 0.359 0.000 0.249 204 N C 1.218 176.711 175.510 -0.028 0.000 1.072 204 N CA 1.669 54.707 53.050 -0.021 0.000 0.710 204 N CB -0.921 37.565 38.487 -0.002 0.000 0.993 204 N HN 1.650 nan 8.380 nan 0.000 0.547 205 G N -1.829 106.937 108.800 -0.057 0.000 2.199 205 G HA2 -0.314 3.861 3.960 0.359 0.000 0.254 205 G HA3 -0.314 3.861 3.960 0.359 0.000 0.254 205 G C -0.179 174.679 174.900 -0.069 0.000 0.982 205 G CA 0.600 45.663 45.100 -0.061 0.000 0.632 205 G HN 0.448 nan 8.290 nan 0.000 0.529 206 Q N -0.677 119.087 119.800 -0.060 0.000 2.377 206 Q HA 0.587 5.143 4.340 0.359 0.000 0.271 206 Q C -0.880 175.102 176.000 -0.029 0.000 1.077 206 Q CA -0.819 54.980 55.803 -0.006 0.000 0.820 206 Q CB 1.556 30.324 28.738 0.050 0.000 1.347 206 Q HN 0.295 nan 8.270 nan 0.000 0.444 207 Y N 0.321 120.703 120.300 0.137 0.000 2.319 207 Y HA 0.459 5.228 4.550 0.365 0.000 0.328 207 Y C 0.379 176.413 175.900 0.224 0.000 1.133 207 Y CA 0.008 58.239 58.100 0.218 0.000 1.265 207 Y CB 1.237 39.879 38.460 0.304 0.000 1.218 207 Y HN 0.612 nan 8.280 nan 0.000 0.508 208 A N 1.935 125.007 122.820 0.420 0.000 2.469 208 A HA 0.715 5.251 4.320 0.359 0.000 0.299 208 A C -1.491 176.304 177.584 0.352 0.000 1.098 208 A CA -0.818 51.413 52.037 0.323 0.000 0.737 208 A CB 1.065 20.194 19.000 0.215 0.000 1.312 208 A HN 0.453 nan 8.150 nan 0.000 0.414 209 V N 3.286 123.306 119.914 0.177 0.000 2.338 209 V HA 0.147 4.482 4.120 0.359 0.000 0.255 209 V C 0.883 176.977 176.094 0.000 0.000 1.082 209 V CA 0.057 62.393 62.300 0.059 0.000 0.951 209 V CB -0.608 31.215 31.823 0.001 0.000 1.102 209 V HN 0.999 nan 8.190 nan 0.000 0.489 210 H N 3.052 122.087 119.070 -0.057 0.000 2.544 210 H HA 0.212 4.982 4.556 0.357 0.000 0.269 210 H C 1.148 176.426 175.328 -0.083 0.000 0.970 210 H CA 0.733 56.746 56.048 -0.059 0.000 1.219 210 H CB 1.184 30.901 29.762 -0.074 0.000 1.421 210 H HN 0.675 nan 8.280 nan 0.000 0.555 211 G N 0.400 109.171 108.800 -0.048 0.000 2.612 211 G HA2 0.448 4.624 3.960 0.359 0.000 0.298 211 G HA3 0.448 4.624 3.960 0.359 0.000 0.298 211 G C -1.331 173.599 174.900 0.049 0.000 1.336 211 G CA -0.363 44.721 45.100 -0.027 0.000 0.953 211 G HN -0.019 nan 8.290 nan 0.000 0.482 212 V N 1.295 121.292 119.914 0.139 0.000 2.378 212 V HA 0.340 4.676 4.120 0.359 0.000 0.288 212 V C 0.453 176.638 176.094 0.151 0.000 1.016 212 V CA -0.663 61.696 62.300 0.099 0.000 0.840 212 V CB 1.319 33.135 31.823 -0.012 0.000 0.994 212 V HN 0.811 nan 8.190 nan 0.000 0.431 213 T N 3.520 118.167 114.554 0.156 0.000 2.871 213 T HA 0.069 4.634 4.350 0.359 0.000 0.296 213 T C 1.034 175.660 174.700 -0.123 0.000 0.998 213 T CA 0.846 62.871 62.100 -0.125 0.000 1.162 213 T CB 1.019 69.845 68.868 -0.070 0.000 0.947 213 T HN 0.838 nan 8.240 nan 0.000 0.536 214 S N 2.369 117.927 115.700 -0.236 0.000 2.891 214 S HA 0.446 5.131 4.470 0.359 0.000 0.247 214 S C -0.172 174.515 174.600 0.145 0.000 1.063 214 S CA -0.394 57.824 58.200 0.031 0.000 0.857 214 S CB 0.220 63.446 63.200 0.042 0.000 0.800 214 S HN 0.683 nan 8.310 nan 0.000 0.540 215 F N 0.170 119.993 119.950 -0.212 0.000 2.693 215 F HA 0.718 5.458 4.527 0.356 0.000 0.309 215 F C -0.146 175.566 175.800 -0.146 0.000 1.129 215 F CA -0.638 57.259 58.000 -0.172 0.000 0.948 215 F CB 1.155 40.043 39.000 -0.186 0.000 1.315 215 F HN 0.029 nan 8.300 nan 0.000 0.447 216 V N 0.006 120.061 119.914 0.235 0.000 5.259 216 V HA 0.573 4.909 4.120 0.359 0.000 0.136 216 V C 1.090 177.522 176.094 0.562 0.000 0.888 216 V CA -0.168 62.325 62.300 0.322 0.000 1.412 216 V CB 0.242 32.165 31.823 0.167 0.000 2.358 216 V HN 0.835 nan 8.190 nan 0.000 0.398 217 R N -0.523 120.060 120.500 0.139 0.000 2.225 217 R HA 0.475 5.031 4.340 0.359 0.000 0.194 217 R C 2.223 178.547 176.300 0.041 0.000 0.957 217 R CA 0.481 56.627 56.100 0.076 0.000 1.042 217 R CB -0.012 30.319 30.300 0.051 0.000 1.004 217 R HN 0.485 nan 8.270 nan 0.000 0.509 218 L N 0.041 121.273 121.223 0.016 0.000 2.083 218 L HA -0.020 4.536 4.340 0.359 0.000 0.209 218 L C 1.024 177.899 176.870 0.007 0.000 1.083 218 L CA 1.100 55.937 54.840 -0.005 0.000 0.752 218 L CB -0.118 41.917 42.059 -0.040 0.000 0.899 218 L HN 0.303 nan 8.230 nan 0.000 0.433 219 G N -3.492 105.320 108.800 0.021 0.000 2.338 219 G HA2 0.080 4.256 3.960 0.359 0.000 0.295 219 G HA3 0.080 4.256 3.960 0.359 0.000 0.295 219 G C -0.732 174.197 174.900 0.048 0.000 1.461 219 G CA -0.551 44.566 45.100 0.029 0.000 0.817 219 G HN -0.166 nan 8.290 nan 0.000 0.556 220 c N 0.225 118.855 118.600 0.050 0.000 2.511 220 c HA 0.498 5.284 4.570 0.359 0.000 0.300 220 c C 0.611 174.731 174.090 0.051 0.000 1.393 220 c CA 0.284 56.649 56.329 0.061 0.000 1.637 220 c CB -2.472 40.072 42.510 0.057 0.000 1.637 220 c HN 0.873 nan 8.230 nan 0.000 0.595 221 V N -0.551 119.353 119.914 -0.016 0.000 2.323 221 V HA -0.021 4.315 4.120 0.359 0.000 0.272 221 V C -0.032 176.006 176.094 -0.093 0.000 1.806 221 V CA -0.579 61.683 62.300 -0.063 0.000 0.734 221 V CB -0.437 31.331 31.823 -0.092 0.000 1.276 221 V HN 0.305 nan 8.190 nan 0.000 0.470 222 T N 6.139 120.630 114.554 -0.105 0.000 2.902 222 T HA 0.338 4.903 4.350 0.359 0.000 0.301 222 T C 1.000 175.554 174.700 -0.245 0.000 1.012 222 T CA 0.808 62.828 62.100 -0.133 0.000 1.151 222 T CB 0.171 68.972 68.868 -0.112 0.000 0.946 222 T HN 0.852 nan 8.240 nan 0.000 0.542 223 R N 0.281 120.594 120.500 -0.310 0.000 3.951 223 R HA -0.129 4.427 4.340 0.359 0.000 0.352 223 R C -0.418 175.579 176.300 -0.505 0.000 1.178 223 R CA 0.745 56.458 56.100 -0.644 0.000 0.949 223 R CB -0.808 28.927 30.300 -0.942 0.000 1.452 223 R HN 0.419 nan 8.270 nan 0.000 0.540 224 K N 0.573 120.793 120.400 -0.300 0.000 2.762 224 K HA 0.262 4.798 4.320 0.359 0.000 0.180 224 K C -2.420 174.281 176.600 0.168 0.000 1.067 224 K CA -1.678 54.404 56.287 -0.341 0.000 0.973 224 K CB 1.479 33.678 32.500 -0.502 0.000 1.290 224 K HN 0.052 nan 8.250 nan 0.000 0.604 225 P HA -0.028 nan 4.420 nan 0.000 0.268 225 P C -0.121 177.384 177.300 0.341 0.000 1.208 225 P CA 0.050 63.347 63.100 0.328 0.000 0.777 225 P CB 0.389 32.285 31.700 0.327 0.000 0.875 226 T N 0.988 115.627 114.554 0.142 0.000 2.940 226 T HA 0.181 4.747 4.350 0.359 0.000 0.309 226 T C 0.319 174.804 174.700 -0.359 0.000 1.056 226 T CA -0.008 62.017 62.100 -0.126 0.000 1.137 226 T CB 0.028 68.795 68.868 -0.169 0.000 0.976 226 T HN 0.118 nan 8.240 nan 0.000 0.547 227 V N 3.940 123.348 119.914 -0.843 0.000 2.459 227 V HA 0.596 4.932 4.120 0.359 0.000 0.295 227 V C -0.615 174.888 176.094 -0.985 0.000 1.029 227 V CA -0.806 60.913 62.300 -0.968 0.000 0.874 227 V CB 1.024 31.756 31.823 -1.818 0.000 0.985 227 V HN 0.755 nan 8.190 nan 0.000 0.438 228 F N 0.579 120.328 119.950 -0.335 0.000 2.546 228 F HA 0.501 5.236 4.527 0.346 0.000 0.320 228 F C 0.786 176.506 175.800 -0.133 0.000 1.076 228 F CA -0.821 57.066 58.000 -0.188 0.000 0.928 228 F CB 1.870 40.795 39.000 -0.124 0.000 1.189 228 F HN 0.329 nan 8.300 nan 0.000 0.465 229 T N 1.761 116.355 114.554 0.066 0.000 2.888 229 T HA 0.077 4.642 4.350 0.359 0.000 0.301 229 T C 0.206 174.971 174.700 0.109 0.000 1.001 229 T CA -0.266 61.858 62.100 0.041 0.000 1.147 229 T CB 0.225 69.034 68.868 -0.097 0.000 0.931 229 T HN 0.464 nan 8.240 nan 0.000 0.541 230 R N 3.572 124.167 120.500 0.158 0.000 2.248 230 R HA 0.212 4.767 4.340 0.359 0.000 0.337 230 R C 1.013 177.441 176.300 0.213 0.000 1.085 230 R CA -0.292 55.896 56.100 0.148 0.000 0.934 230 R CB -0.092 30.269 30.300 0.103 0.000 1.034 230 R HN 0.530 nan 8.270 nan 0.000 0.465 231 V N 3.024 123.018 119.914 0.134 0.000 2.380 231 V HA -0.297 4.039 4.120 0.359 0.000 0.251 231 V C 2.157 178.332 176.094 0.134 0.000 1.063 231 V CA 2.364 64.747 62.300 0.139 0.000 1.055 231 V CB -0.429 31.410 31.823 0.027 0.000 0.657 231 V HN 0.938 nan 8.190 nan 0.000 0.455 232 S N 0.638 116.361 115.700 0.038 0.000 2.507 232 S HA 0.008 4.694 4.470 0.359 0.000 0.235 232 S C 1.798 176.396 174.600 -0.004 0.000 0.988 232 S CA 0.977 59.176 58.200 -0.002 0.000 0.944 232 S CB -0.279 62.898 63.200 -0.040 0.000 0.762 232 S HN 0.580 nan 8.310 nan 0.000 0.526 233 A N -0.213 122.597 122.820 -0.016 0.000 2.208 233 A HA 0.344 4.880 4.320 0.359 0.000 0.209 233 A C 1.011 178.354 177.584 -0.402 0.000 1.161 233 A CA 0.220 52.118 52.037 -0.231 0.000 0.782 233 A CB -0.426 18.355 19.000 -0.365 0.000 0.816 233 A HN 0.652 nan 8.150 nan 0.000 0.477 234 Y N -1.211 119.135 120.300 0.077 0.000 2.641 234 Y HA 0.255 5.026 4.550 0.367 0.000 0.248 234 Y C 1.496 177.514 175.900 0.196 0.000 1.170 234 Y CA -0.820 57.385 58.100 0.175 0.000 1.201 234 Y CB 0.415 38.988 38.460 0.188 0.000 1.232 234 Y HN 0.124 nan 8.280 nan 0.000 0.537 235 I N 0.086 120.763 120.570 0.178 0.000 2.163 235 I HA -0.299 4.087 4.170 0.359 0.000 0.243 235 I C 2.474 178.643 176.117 0.087 0.000 1.085 235 I CA 1.992 63.355 61.300 0.106 0.000 1.347 235 I CB -1.370 36.654 38.000 0.040 0.000 1.044 235 I HN 0.293 nan 8.210 nan 0.000 0.408 236 S N -0.087 115.668 115.700 0.092 0.000 2.382 236 S HA -0.255 4.431 4.470 0.359 0.000 0.228 236 S C 1.922 176.573 174.600 0.085 0.000 1.027 236 S CA 0.899 59.137 58.200 0.063 0.000 0.991 236 S CB -1.206 62.029 63.200 0.059 0.000 0.823 236 S HN 0.589 nan 8.310 nan 0.000 0.469 237 W N 2.385 123.703 121.300 0.030 0.000 2.335 237 W HA -0.016 4.854 4.660 0.350 0.000 0.311 237 W C 1.827 178.328 176.519 -0.030 0.000 1.213 237 W CA 1.380 58.742 57.345 0.029 0.000 1.274 237 W CB -0.521 29.049 29.460 0.184 0.000 1.148 237 W HN 0.253 nan 8.180 nan 0.000 0.498 238 I N 1.041 121.581 120.570 -0.050 0.000 2.127 238 I HA -0.418 3.968 4.170 0.359 0.000 0.241 238 I C 2.189 178.046 176.117 -0.432 0.000 1.075 238 I CA 1.797 62.892 61.300 -0.343 0.000 1.334 238 I CB -0.867 37.101 38.000 -0.052 0.000 1.040 238 I HN 0.055 nan 8.210 nan 0.000 0.405 239 N N 0.983 119.534 118.700 -0.248 0.000 2.166 239 N HA -0.156 4.799 4.740 0.359 0.000 0.186 239 N C 1.572 176.911 175.510 -0.284 0.000 1.019 239 N CA 1.192 54.100 53.050 -0.237 0.000 0.856 239 N CB -0.615 37.794 38.487 -0.131 0.000 0.993 239 N HN 0.351 nan 8.380 nan 0.000 0.426 240 N N 0.486 119.014 118.700 -0.286 0.000 2.120 240 N HA -0.069 4.887 4.740 0.359 0.000 0.188 240 N C 1.850 177.134 175.510 -0.377 0.000 1.024 240 N CA 0.518 53.405 53.050 -0.272 0.000 0.852 240 N CB -0.495 37.861 38.487 -0.219 0.000 1.003 240 N HN 0.038 nan 8.380 nan 0.000 0.424 241 V N 1.600 121.146 119.914 -0.614 0.000 2.295 241 V HA -0.151 4.184 4.120 0.359 0.000 0.246 241 V C 2.242 177.977 176.094 -0.598 0.000 1.049 241 V CA 1.173 63.084 62.300 -0.650 0.000 1.024 241 V CB -0.372 30.855 31.823 -0.992 0.000 0.648 241 V HN 0.220 nan 8.190 nan 0.000 0.447 242 I N 0.439 120.557 120.570 -0.753 0.000 2.286 242 I HA -0.214 4.172 4.170 0.359 0.000 0.248 242 I C 2.583 178.524 176.117 -0.293 0.000 1.115 242 I CA 1.450 62.289 61.300 -0.768 0.000 1.392 242 I CB -0.504 37.013 38.000 -0.806 0.000 1.065 242 I HN 0.285 nan 8.210 nan 0.000 0.418 243 A N -0.370 122.307 122.820 -0.239 0.000 2.015 243 A HA -0.129 4.407 4.320 0.359 0.000 0.219 243 A C 2.398 179.936 177.584 -0.076 0.000 1.163 243 A CA 1.759 53.722 52.037 -0.122 0.000 0.646 243 A CB -0.419 18.512 19.000 -0.115 0.000 0.806 243 A HN 0.371 nan 8.150 nan 0.000 0.448 244 S N -0.088 115.553 115.700 -0.097 0.000 2.478 244 S HA 0.076 4.761 4.470 0.359 0.000 0.222 244 S C 0.794 175.403 174.600 0.015 0.000 1.008 244 S CA -0.044 58.127 58.200 -0.048 0.000 0.928 244 S CB -0.076 63.079 63.200 -0.074 0.000 0.781 244 S HN 0.609 nan 8.310 nan 0.000 0.518 245 N N 0.000 118.742 118.700 0.070 0.000 1.763 245 N HA 0.000 4.956 4.740 0.359 0.000 0.220 245 N CA 0.000 53.171 53.050 0.202 0.000 0.885 245 N CB 0.000 38.718 38.487 0.385 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667