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 3bwc_1_B DATA FIRST_RESID 16 DATA SEQUENCE SGGWFREEXX XXPGQAXSLR VEKVLYDAPT KFQHLTIFES DPKGPWGTVX DATA SEQUENCE ALDGCIQVTD YDEFVYHEVL GHTSLCSHPK PERVLIIGGG DGGVLREVLR DATA SEQUENCE HGTVEHCDLV DIDGEVXEQS KQHFPQISRS LADPRATVRV GDGLAFVRQT DATA SEQUENCE PDNTYDVVII DTXXXXXXXX XXXXEAFYKD VLRILKPDGI cCNQGESIWL DATA SEQUENCE DLELIEKXSR FIRETGFASV QYALXHVPTY PCGSIGTLVc SKKAGVDVTK DATA SEQUENCE PLRPVEDXPF AKDLKYYDSE XHKASFALPR FARHINN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.646 174.600 0.077 0.000 1.055 16 S CA 0.000 58.226 58.200 0.043 0.000 1.107 16 S CB 0.000 63.204 63.200 0.006 0.000 0.593 17 G N 1.157 110.025 108.800 0.114 0.000 2.621 17 G HA2 0.468 4.428 3.960 0.001 0.000 0.306 17 G HA3 0.468 4.428 3.960 0.001 0.000 0.306 17 G C 0.984 175.976 174.900 0.152 0.000 0.893 17 G CA 0.429 45.595 45.100 0.110 0.000 1.486 17 G HN 1.562 nan 8.290 nan 0.000 0.477 18 G N 0.841 109.670 108.800 0.049 0.000 2.295 18 G HA2 -0.256 3.704 3.960 0.001 0.000 0.287 18 G HA3 -0.256 3.704 3.960 0.001 0.000 0.287 18 G C -0.158 174.619 174.900 -0.205 0.000 1.055 18 G CA 0.067 45.120 45.100 -0.077 0.000 0.922 18 G HN 0.705 nan 8.290 nan 0.000 0.503 19 W N -0.900 120.377 121.300 -0.038 0.000 2.957 19 W HA 0.526 5.186 4.660 0.001 0.000 0.327 19 W C -0.179 176.304 176.519 -0.059 0.000 1.039 19 W CA -1.428 55.901 57.345 -0.026 0.000 1.257 19 W CB 0.813 30.261 29.460 -0.020 0.000 1.238 19 W HN 0.256 nan 8.180 nan 0.000 0.406 20 F N 5.566 125.492 119.950 -0.039 0.000 2.445 20 F HA 0.476 5.004 4.527 0.001 0.000 0.359 20 F C 0.463 176.290 175.800 0.045 0.000 1.101 20 F CA -0.249 57.668 58.000 -0.139 0.000 1.177 20 F CB 0.355 39.064 39.000 -0.486 0.000 1.110 20 F HN 0.243 nan 8.300 nan 0.000 0.522 21 R N 5.501 125.662 120.500 -0.565 0.000 2.589 21 R HA 0.345 4.685 4.340 0.001 0.000 0.293 21 R C -1.247 174.671 176.300 -0.638 0.000 0.963 21 R CA -0.693 55.171 56.100 -0.392 0.000 0.905 21 R CB 1.352 31.511 30.300 -0.235 0.000 1.144 21 R HN 0.825 nan 8.270 nan 0.000 0.459 22 E N 3.368 123.392 120.200 -0.293 0.000 2.176 22 E HA 0.154 4.505 4.350 0.001 0.000 0.267 22 E C -0.974 175.546 176.600 -0.134 0.000 0.893 22 E CA -0.394 55.890 56.400 -0.193 0.000 0.761 22 E CB 1.025 30.727 29.700 0.003 0.000 1.133 22 E HN 0.695 nan 8.360 nan 0.000 0.409 29 G N 1.339 110.119 108.800 -0.032 0.000 3.820 29 G HA2 0.446 4.407 3.960 0.001 0.000 0.293 29 G HA3 0.446 4.407 3.960 0.001 0.000 0.293 29 G C 0.120 174.995 174.900 -0.041 0.000 1.152 29 G CA 0.110 45.189 45.100 -0.036 0.000 0.921 29 G HN 0.568 nan 8.290 nan 0.000 0.544 30 Q N -1.526 118.247 119.800 -0.045 0.000 2.544 30 Q HA 0.880 5.221 4.340 0.001 0.000 0.291 30 Q C -0.959 175.007 176.000 -0.057 0.000 1.068 30 Q CA -1.073 54.701 55.803 -0.048 0.000 0.785 30 Q CB 2.237 30.949 28.738 -0.043 0.000 1.481 30 Q HN 0.301 nan 8.270 nan 0.000 0.430 34 L N 1.829 123.426 121.223 0.623 0.000 2.408 34 L HA 0.615 4.956 4.340 0.001 0.000 0.268 34 L C 0.029 176.938 176.870 0.065 0.000 0.986 34 L CA -0.834 54.274 54.840 0.447 0.000 0.820 34 L CB 2.077 44.397 42.059 0.435 0.000 1.303 34 L HN 0.675 nan 8.230 nan 0.000 0.411 35 R N 1.596 121.765 120.500 -0.552 0.000 2.491 35 R HA 0.408 4.749 4.340 0.001 0.000 0.283 35 R C -1.193 174.931 176.300 -0.293 0.000 1.072 35 R CA -0.329 55.211 56.100 -0.934 0.000 1.048 35 R CB 1.037 30.663 30.300 -1.124 0.000 0.983 35 R HN 0.401 nan 8.270 nan 0.000 0.450 36 V N 4.959 124.701 119.914 -0.287 0.000 2.348 36 V HA 0.087 4.207 4.120 0.001 0.000 0.270 36 V C 0.819 176.879 176.094 -0.056 0.000 1.037 36 V CA -0.240 62.002 62.300 -0.096 0.000 0.872 36 V CB 1.024 32.726 31.823 -0.202 0.000 1.002 36 V HN 0.938 nan 8.190 nan 0.000 0.464 37 E N 4.316 124.532 120.200 0.026 0.000 2.086 37 E HA 0.040 4.390 4.350 0.001 0.000 0.190 37 E C 0.735 177.343 176.600 0.013 0.000 0.975 37 E CA 1.089 57.488 56.400 -0.001 0.000 0.813 37 E CB 0.310 30.013 29.700 0.005 0.000 0.768 37 E HN 0.628 nan 8.360 nan 0.000 0.457 38 K N -0.585 119.845 120.400 0.049 0.000 2.571 38 K HA 0.290 4.611 4.320 0.001 0.000 0.252 38 K C -1.740 174.902 176.600 0.070 0.000 0.956 38 K CA -0.553 55.756 56.287 0.037 0.000 0.822 38 K CB 1.781 34.291 32.500 0.016 0.000 1.286 38 K HN -0.132 nan 8.250 nan 0.000 0.439 39 V N 6.729 126.674 119.914 0.051 0.000 2.427 39 V HA 0.110 4.231 4.120 0.001 0.000 0.268 39 V C 1.144 177.250 176.094 0.021 0.000 1.046 39 V CA -0.101 62.237 62.300 0.064 0.000 0.970 39 V CB 0.692 32.535 31.823 0.032 0.000 1.001 39 V HN 0.786 nan 8.190 nan 0.000 0.476 40 L N 4.428 125.637 121.223 -0.023 0.000 2.298 40 L HA 0.290 4.631 4.340 0.001 0.000 0.209 40 L C 0.262 177.128 176.870 -0.006 0.000 1.084 40 L CA 0.788 55.551 54.840 -0.128 0.000 0.816 40 L CB 0.075 41.813 42.059 -0.534 0.000 0.967 40 L HN 0.624 nan 8.230 nan 0.000 0.460 41 Y N -0.294 119.935 120.300 -0.119 0.000 2.480 41 Y HA 0.365 4.916 4.550 0.001 0.000 0.329 41 Y C -1.827 174.064 175.900 -0.015 0.000 1.127 41 Y CA -1.274 56.800 58.100 -0.043 0.000 1.037 41 Y CB 1.726 40.167 38.460 -0.031 0.000 1.320 41 Y HN -0.145 nan 8.280 nan 0.000 0.446 42 D N 4.581 124.756 120.400 -0.375 0.000 2.333 42 D HA 0.589 5.230 4.640 0.001 0.000 0.225 42 D C -1.913 174.166 176.300 -0.369 0.000 1.345 42 D CA 0.175 54.053 54.000 -0.202 0.000 0.971 42 D CB 0.925 41.724 40.800 -0.001 0.000 1.451 42 D HN 0.894 nan 8.370 nan 0.000 0.561 43 A N 3.620 126.154 122.820 -0.476 0.000 2.599 43 A HA 0.676 4.997 4.320 0.001 0.000 0.294 43 A C -3.030 174.379 177.584 -0.292 0.000 1.055 43 A CA -1.032 50.816 52.037 -0.315 0.000 0.683 43 A CB 2.087 20.881 19.000 -0.343 0.000 1.278 43 A HN 0.219 nan 8.150 nan 0.000 0.412 44 P HA 0.320 nan 4.420 nan 0.000 0.282 44 P C 0.058 177.404 177.300 0.077 0.000 1.262 44 P CA 0.390 63.555 63.100 0.108 0.000 0.773 44 P CB 1.288 33.108 31.700 0.198 0.000 0.879 45 T N 1.581 116.192 114.554 0.095 0.000 2.833 45 T HA 0.116 4.467 4.350 0.001 0.000 0.292 45 T C 1.485 176.212 174.700 0.046 0.000 1.031 45 T CA -0.464 61.696 62.100 0.101 0.000 0.937 45 T CB 0.377 69.328 68.868 0.138 0.000 1.256 45 T HN 0.346 nan 8.240 nan 0.000 0.551 46 K N -0.614 119.785 120.400 -0.002 0.000 2.209 46 K HA -0.030 4.291 4.320 0.001 0.000 0.204 46 K C 1.237 177.570 176.600 -0.447 0.000 1.048 46 K CA 1.646 57.782 56.287 -0.251 0.000 0.940 46 K CB -0.080 32.189 32.500 -0.385 0.000 0.729 46 K HN 0.570 nan 8.250 nan 0.000 0.451 47 F N -0.444 119.526 119.950 0.033 0.000 2.711 47 F HA 0.161 4.688 4.527 0.001 0.000 0.296 47 F C 0.436 176.260 175.800 0.039 0.000 1.096 47 F CA -0.437 57.580 58.000 0.028 0.000 1.280 47 F CB 0.638 39.647 39.000 0.014 0.000 1.060 47 F HN -0.030 nan 8.300 nan 0.000 0.608 48 Q N -1.066 118.865 119.800 0.217 0.000 2.630 48 Q HA 0.248 4.589 4.340 0.001 0.000 0.295 48 Q C -1.673 174.435 176.000 0.180 0.000 0.944 48 Q CA -0.945 54.964 55.803 0.176 0.000 0.766 48 Q CB 1.626 30.456 28.738 0.155 0.000 1.471 48 Q HN 0.146 nan 8.270 nan 0.000 0.416 49 H N 0.890 120.021 119.070 0.102 0.000 2.800 49 H HA 0.439 4.996 4.556 0.001 0.000 0.291 49 H C -1.245 174.170 175.328 0.145 0.000 1.076 49 H CA -0.344 55.773 56.048 0.115 0.000 1.452 49 H CB 0.741 30.558 29.762 0.092 0.000 1.461 49 H HN 0.464 nan 8.280 nan 0.000 0.488 50 L N 5.539 126.687 121.223 -0.124 0.000 2.272 50 L HA 0.413 4.754 4.340 0.001 0.000 0.289 50 L C -0.805 176.105 176.870 0.068 0.000 1.032 50 L CA -0.011 54.850 54.840 0.036 0.000 0.810 50 L CB 1.234 43.347 42.059 0.090 0.000 1.205 50 L HN 0.681 nan 8.230 nan 0.000 0.422 51 T N 6.717 121.363 114.554 0.154 0.000 2.812 51 T HA 0.665 5.016 4.350 0.001 0.000 0.282 51 T C -0.399 174.422 174.700 0.202 0.000 0.990 51 T CA -0.204 62.028 62.100 0.219 0.000 0.960 51 T CB 0.996 70.049 68.868 0.308 0.000 0.948 51 T HN 0.441 nan 8.240 nan 0.000 0.438 52 I N 4.561 125.257 120.570 0.209 0.000 2.499 52 I HA 0.621 4.791 4.170 0.001 0.000 0.288 52 I C -1.052 175.120 176.117 0.091 0.000 1.048 52 I CA -1.108 60.238 61.300 0.076 0.000 1.062 52 I CB 1.591 39.563 38.000 -0.048 0.000 1.238 52 I HN 0.686 nan 8.210 nan 0.000 0.426 53 F N 2.909 122.774 119.950 -0.141 0.000 2.631 53 F HA 0.687 5.214 4.527 0.001 0.000 0.308 53 F C -0.667 175.057 175.800 -0.127 0.000 1.097 53 F CA -1.128 56.791 58.000 -0.135 0.000 0.952 53 F CB 1.278 40.215 39.000 -0.104 0.000 1.307 53 F HN 0.237 nan 8.300 nan 0.000 0.450 54 E N 2.053 122.239 120.200 -0.024 0.000 2.259 54 E HA 0.364 4.715 4.350 0.001 0.000 0.281 54 E C -0.245 176.392 176.600 0.062 0.000 1.037 54 E CA -0.219 56.136 56.400 -0.076 0.000 0.854 54 E CB 1.083 30.760 29.700 -0.038 0.000 1.051 54 E HN 0.796 nan 8.360 nan 0.000 0.409 55 S N 3.156 118.847 115.700 -0.016 0.000 2.641 55 S HA 0.150 4.621 4.470 0.001 0.000 0.261 55 S C 0.260 174.902 174.600 0.070 0.000 1.257 55 S CA -0.894 57.383 58.200 0.128 0.000 0.983 55 S CB 0.477 63.773 63.200 0.160 0.000 0.990 55 S HN 0.593 nan 8.310 nan 0.000 0.572 56 D N 1.394 121.823 120.400 0.049 0.000 2.472 56 D HA 0.115 4.756 4.640 0.001 0.000 0.248 56 D C -1.478 174.810 176.300 -0.019 0.000 1.174 56 D CA -1.345 52.644 54.000 -0.019 0.000 0.883 56 D CB 0.959 41.727 40.800 -0.054 0.000 1.149 56 D HN 0.211 nan 8.370 nan 0.000 0.488 57 P HA -0.120 nan 4.420 nan 0.000 0.219 57 P C 0.916 178.190 177.300 -0.044 0.000 1.146 57 P CA 0.987 64.069 63.100 -0.029 0.000 0.808 57 P CB 0.315 32.001 31.700 -0.024 0.000 0.779 58 K N -0.650 119.721 120.400 -0.047 0.000 2.432 58 K HA 0.147 4.468 4.320 0.001 0.000 0.196 58 K C 1.366 177.911 176.600 -0.091 0.000 1.038 58 K CA 0.345 56.598 56.287 -0.056 0.000 0.986 58 K CB -0.613 31.863 32.500 -0.040 0.000 0.782 58 K HN 0.153 nan 8.250 nan 0.000 0.485 59 G N 1.978 110.714 108.800 -0.108 0.000 2.502 59 G HA2 0.277 4.238 3.960 0.001 0.000 0.305 59 G HA3 0.277 4.238 3.960 0.001 0.000 0.305 59 G C -1.847 172.890 174.900 -0.271 0.000 1.190 59 G CA -1.009 43.969 45.100 -0.202 0.000 0.933 59 G HN -0.095 nan 8.290 nan 0.000 0.503 60 P HA 0.062 nan 4.420 nan 0.000 0.251 60 P C 0.779 177.818 177.300 -0.436 0.000 1.223 60 P CA 0.208 62.939 63.100 -0.615 0.000 0.796 60 P CB 0.260 31.242 31.700 -1.196 0.000 1.068 61 W N 1.335 122.521 121.300 -0.191 0.000 2.388 61 W HA 0.054 4.714 4.660 0.001 0.000 0.294 61 W C 1.743 178.259 176.519 -0.006 0.000 1.212 61 W CA 0.932 58.250 57.345 -0.045 0.000 1.271 61 W CB -0.686 28.754 29.460 -0.034 0.000 1.126 61 W HN 0.114 nan 8.180 nan 0.000 0.535 62 G N 0.194 109.096 108.800 0.170 0.000 2.550 62 G HA2 -0.324 3.637 3.960 0.001 0.000 0.277 62 G HA3 -0.324 3.637 3.960 0.001 0.000 0.277 62 G C -0.076 174.814 174.900 -0.016 0.000 1.190 62 G CA 0.228 45.371 45.100 0.072 0.000 0.971 62 G HN 0.009 nan 8.290 nan 0.000 0.559 63 T N 1.109 115.623 114.554 -0.066 0.000 2.870 63 T HA 0.514 4.864 4.350 0.001 0.000 0.300 63 T C 0.530 175.167 174.700 -0.104 0.000 0.989 63 T CA 0.243 62.202 62.100 -0.235 0.000 1.139 63 T CB 1.507 70.056 68.868 -0.531 0.000 0.920 63 T HN 0.887 nan 8.240 nan 0.000 0.537 67 L N 2.066 123.348 121.223 0.099 0.000 2.349 67 L HA 0.483 4.824 4.340 0.001 0.000 0.278 67 L C -0.495 176.458 176.870 0.139 0.000 0.996 67 L CA -0.689 54.217 54.840 0.109 0.000 0.825 67 L CB 1.663 43.752 42.059 0.049 0.000 1.243 67 L HN 0.836 nan 8.230 nan 0.000 0.412 68 D N 3.425 123.939 120.400 0.191 0.000 2.708 68 D HA -0.198 4.443 4.640 0.001 0.000 0.236 68 D C 1.188 177.567 176.300 0.131 0.000 1.146 68 D CA 1.563 55.659 54.000 0.160 0.000 0.662 68 D CB -0.668 40.193 40.800 0.103 0.000 1.059 68 D HN 1.109 nan 8.370 nan 0.000 0.428 69 G N -1.749 107.178 108.800 0.212 0.000 2.184 69 G HA2 -0.368 3.592 3.960 0.001 0.000 0.264 69 G HA3 -0.368 3.592 3.960 0.001 0.000 0.264 69 G C 0.506 175.561 174.900 0.259 0.000 0.975 69 G CA 0.428 45.656 45.100 0.213 0.000 0.642 69 G HN 0.622 nan 8.290 nan 0.000 0.536 70 C N 1.335 120.751 119.300 0.193 0.000 2.281 70 C HA 0.614 5.075 4.460 0.001 0.000 0.325 70 C C 1.095 176.142 174.990 0.095 0.000 1.282 70 C CA -1.012 58.076 59.018 0.118 0.000 1.640 70 C CB 0.193 27.954 27.740 0.036 0.000 2.288 70 C HN 0.425 nan 8.230 nan 0.000 0.507 71 I N 4.301 124.912 120.570 0.068 0.000 2.662 71 I HA -0.034 4.137 4.170 0.001 0.000 0.285 71 I C 1.162 177.211 176.117 -0.112 0.000 1.161 71 I CA 0.710 61.974 61.300 -0.061 0.000 1.415 71 I CB 0.633 38.556 38.000 -0.128 0.000 1.385 71 I HN 0.708 nan 8.210 nan 0.000 0.552 72 Q N 5.248 124.959 119.800 -0.148 0.000 2.423 72 Q HA 0.276 4.617 4.340 0.001 0.000 0.231 72 Q C -0.254 175.576 176.000 -0.284 0.000 0.894 72 Q CA 0.610 56.292 55.803 -0.202 0.000 0.938 72 Q CB 1.200 29.843 28.738 -0.159 0.000 1.079 72 Q HN 0.506 nan 8.270 nan 0.000 0.552 73 V N 1.350 121.090 119.914 -0.290 0.000 2.733 73 V HA 0.531 4.651 4.120 0.001 0.000 0.306 73 V C -0.483 175.449 176.094 -0.271 0.000 1.084 73 V CA -0.714 61.374 62.300 -0.353 0.000 0.905 73 V CB 1.995 33.471 31.823 -0.578 0.000 1.010 73 V HN 0.255 nan 8.190 nan 0.000 0.424 74 T N -1.415 113.045 114.554 -0.157 0.000 2.909 74 T HA 0.386 4.737 4.350 0.001 0.000 0.299 74 T C 0.272 175.095 174.700 0.205 0.000 1.073 74 T CA -0.637 61.481 62.100 0.031 0.000 0.999 74 T CB 2.048 70.896 68.868 -0.035 0.000 1.098 74 T HN 0.455 nan 8.240 nan 0.000 0.477 75 D N 0.467 121.077 120.400 0.350 0.000 2.158 75 D HA -0.113 4.528 4.640 0.001 0.000 0.197 75 D C 1.179 177.717 176.300 0.397 0.000 0.995 75 D CA 1.507 55.724 54.000 0.362 0.000 0.846 75 D CB -0.141 40.837 40.800 0.297 0.000 0.941 75 D HN 0.633 nan 8.370 nan 0.000 0.456 76 Y N 2.048 122.534 120.300 0.310 0.000 2.092 76 Y HA -0.171 4.380 4.550 0.001 0.000 0.282 76 Y C 1.730 177.829 175.900 0.332 0.000 1.126 76 Y CA 1.907 60.210 58.100 0.339 0.000 1.111 76 Y CB -0.238 38.459 38.460 0.395 0.000 0.987 76 Y HN -0.015 nan 8.280 nan 0.000 0.489 77 D N -0.862 119.643 120.400 0.176 0.000 2.349 77 D HA -0.077 4.564 4.640 0.001 0.000 0.214 77 D C 1.729 177.768 176.300 -0.436 0.000 1.063 77 D CA 0.524 54.356 54.000 -0.280 0.000 0.847 77 D CB -0.629 40.125 40.800 -0.076 0.000 0.933 77 D HN 0.455 nan 8.370 nan 0.000 0.513 78 E N 1.572 121.683 120.200 -0.147 0.000 2.164 78 E HA -0.284 4.067 4.350 0.001 0.000 0.206 78 E C 1.681 178.160 176.600 -0.201 0.000 1.032 78 E CA 1.558 57.859 56.400 -0.165 0.000 0.832 78 E CB -0.548 29.193 29.700 0.069 0.000 0.742 78 E HN 0.532 nan 8.360 nan 0.000 0.460 79 F N -0.183 119.766 119.950 -0.002 0.000 2.269 79 F HA -0.085 4.442 4.527 0.001 0.000 0.301 79 F C 2.247 178.034 175.800 -0.022 0.000 1.082 79 F CA 0.850 58.880 58.000 0.051 0.000 1.360 79 F CB -1.000 38.054 39.000 0.090 0.000 1.041 79 F HN -0.165 nan 8.300 nan 0.000 0.512 80 V N 0.606 120.048 119.914 -0.785 0.000 2.237 80 V HA -0.327 3.794 4.120 0.001 0.000 0.245 80 V C 2.351 178.161 176.094 -0.474 0.000 1.046 80 V CA 2.372 64.215 62.300 -0.762 0.000 1.007 80 V CB -1.206 30.055 31.823 -0.936 0.000 0.638 80 V HN 0.529 nan 8.190 nan 0.000 0.445 81 Y N 0.568 120.546 120.300 -0.537 0.000 2.224 81 Y HA -0.253 4.298 4.550 0.001 0.000 0.289 81 Y C 2.522 178.252 175.900 -0.282 0.000 1.146 81 Y CA 2.150 59.989 58.100 -0.435 0.000 1.182 81 Y CB -0.364 37.804 38.460 -0.487 0.000 0.983 81 Y HN 0.440 nan 8.280 nan 0.000 0.524 82 H N -0.958 118.073 119.070 -0.064 0.000 2.372 82 H HA -0.069 4.487 4.556 0.001 0.000 0.301 82 H C 2.022 177.244 175.328 -0.177 0.000 1.065 82 H CA 1.136 57.115 56.048 -0.114 0.000 1.364 82 H CB 0.113 29.867 29.762 -0.013 0.000 1.406 82 H HN 0.412 nan 8.280 nan 0.000 0.521 83 E N 0.433 120.674 120.200 0.068 0.000 2.072 83 E HA -0.127 4.224 4.350 0.001 0.000 0.191 83 E C 2.305 178.905 176.600 -0.001 0.000 0.985 83 E CA 1.072 57.559 56.400 0.144 0.000 0.801 83 E CB 0.130 30.100 29.700 0.449 0.000 0.750 83 E HN 0.191 nan 8.360 nan 0.000 0.452 84 V N 1.628 121.500 119.914 -0.070 0.000 2.261 84 V HA -0.258 3.862 4.120 0.001 0.000 0.246 84 V C 2.348 178.287 176.094 -0.257 0.000 1.047 84 V CA 1.450 63.681 62.300 -0.115 0.000 1.015 84 V CB -0.448 31.252 31.823 -0.206 0.000 0.642 84 V HN 0.280 nan 8.190 nan 0.000 0.446 85 L N 0.193 121.188 121.223 -0.380 0.000 2.017 85 L HA -0.110 4.230 4.340 0.001 0.000 0.208 85 L C 2.658 179.344 176.870 -0.306 0.000 1.073 85 L CA 1.997 56.609 54.840 -0.379 0.000 0.745 85 L CB -1.301 40.462 42.059 -0.493 0.000 0.894 85 L HN 0.494 nan 8.230 nan 0.000 0.432 86 G N -1.248 107.340 108.800 -0.353 0.000 2.414 86 G HA2 -0.224 3.737 3.960 0.001 0.000 0.215 86 G HA3 -0.224 3.737 3.960 0.001 0.000 0.215 86 G C 1.379 176.030 174.900 -0.415 0.000 1.188 86 G CA 0.473 45.316 45.100 -0.429 0.000 0.783 86 G HN 0.370 nan 8.290 nan 0.000 0.537 87 H N 0.108 119.036 119.070 -0.237 0.000 2.431 87 H HA 0.052 4.609 4.556 0.001 0.000 0.295 87 H C 2.906 178.051 175.328 -0.305 0.000 1.038 87 H CA 1.426 57.285 56.048 -0.316 0.000 1.360 87 H CB -0.581 28.719 29.762 -0.770 0.000 1.433 87 H HN 0.234 nan 8.280 nan 0.000 0.536 88 T N 0.959 115.396 114.554 -0.196 0.000 2.759 88 T HA -0.163 4.188 4.350 0.001 0.000 0.269 88 T C 2.358 177.143 174.700 0.142 0.000 1.042 88 T CA 1.761 63.902 62.100 0.069 0.000 1.140 88 T CB -0.155 68.677 68.868 -0.061 0.000 0.864 88 T HN 0.502 nan 8.240 nan 0.000 0.455 89 S N 1.489 117.193 115.700 0.007 0.000 2.348 89 S HA 0.043 4.514 4.470 0.001 0.000 0.219 89 S C 1.995 176.617 174.600 0.036 0.000 1.033 89 S CA 0.469 58.675 58.200 0.011 0.000 0.974 89 S CB -0.728 62.427 63.200 -0.074 0.000 0.868 89 S HN 0.208 nan 8.310 nan 0.000 0.459 90 L N 1.639 122.830 121.223 -0.055 0.000 2.056 90 L HA 0.034 4.375 4.340 0.001 0.000 0.207 90 L C 2.714 179.644 176.870 0.100 0.000 1.078 90 L CA 1.122 55.900 54.840 -0.103 0.000 0.749 90 L CB -0.981 40.748 42.059 -0.551 0.000 0.901 90 L HN 0.460 nan 8.230 nan 0.000 0.433 91 C N -1.348 118.084 119.300 0.220 0.000 2.449 91 C HA -0.043 4.417 4.460 0.001 0.000 0.283 91 C C 2.515 177.630 174.990 0.208 0.000 1.453 91 C CA 0.691 59.877 59.018 0.281 0.000 1.779 91 C CB -1.301 26.663 27.740 0.374 0.000 1.779 91 C HN 0.454 nan 8.230 nan 0.000 0.546 92 S N -1.616 114.213 115.700 0.216 0.000 2.575 92 S HA 0.031 4.502 4.470 0.001 0.000 0.215 92 S C 0.437 175.112 174.600 0.125 0.000 0.966 92 S CA 0.108 58.404 58.200 0.161 0.000 0.911 92 S CB -0.281 63.027 63.200 0.181 0.000 0.780 92 S HN 0.717 nan 8.310 nan 0.000 0.514 93 H N 1.296 120.402 119.070 0.060 0.000 2.457 93 H HA 0.256 4.813 4.556 0.001 0.000 0.335 93 H C -2.278 173.079 175.328 0.049 0.000 1.115 93 H CA -1.975 54.100 56.048 0.045 0.000 1.219 93 H CB 2.035 31.816 29.762 0.031 0.000 1.471 93 H HN -0.117 nan 8.280 nan 0.000 0.491 94 P HA -0.094 nan 4.420 nan 0.000 0.215 94 P C -0.339 177.052 177.300 0.151 0.000 1.153 94 P CA 1.538 64.638 63.100 -0.000 0.000 0.853 94 P CB 0.415 32.057 31.700 -0.097 0.000 0.788 95 K N -1.664 118.946 120.400 0.351 0.000 2.865 95 K HA 0.187 4.508 4.320 0.001 0.000 0.259 95 K C -2.967 173.779 176.600 0.242 0.000 1.236 95 K CA -1.391 55.053 56.287 0.262 0.000 1.024 95 K CB 1.077 33.673 32.500 0.159 0.000 1.344 95 K HN -0.112 nan 8.250 nan 0.000 0.558 96 P HA 0.137 nan 4.420 nan 0.000 0.279 96 P C -0.492 176.768 177.300 -0.067 0.000 1.318 96 P CA 0.070 63.050 63.100 -0.200 0.000 0.819 96 P CB 1.276 32.835 31.700 -0.235 0.000 0.927 97 E N 2.570 122.743 120.200 -0.045 0.000 2.256 97 E HA 0.101 4.451 4.350 0.001 0.000 0.198 97 E C 0.427 177.049 176.600 0.037 0.000 0.908 97 E CA 0.144 56.554 56.400 0.017 0.000 0.915 97 E CB 0.365 30.087 29.700 0.036 0.000 0.890 97 E HN 0.386 nan 8.360 nan 0.000 0.484 98 R N 1.392 121.917 120.500 0.041 0.000 2.343 98 R HA 0.460 4.800 4.340 0.001 0.000 0.320 98 R C -1.172 175.246 176.300 0.197 0.000 0.956 98 R CA -0.346 55.838 56.100 0.140 0.000 0.836 98 R CB 2.158 32.518 30.300 0.100 0.000 1.151 98 R HN -0.111 nan 8.270 nan 0.000 0.450 99 V N 4.424 124.449 119.914 0.185 0.000 2.735 99 V HA 0.421 4.542 4.120 0.001 0.000 0.310 99 V C -0.926 175.084 176.094 -0.140 0.000 1.061 99 V CA -0.977 61.331 62.300 0.012 0.000 0.913 99 V CB 2.106 33.865 31.823 -0.106 0.000 1.005 99 V HN 0.487 nan 8.190 nan 0.000 0.428 100 L N 5.529 126.474 121.223 -0.464 0.000 2.346 100 L HA 0.704 5.045 4.340 0.001 0.000 0.276 100 L C -0.807 175.835 176.870 -0.380 0.000 1.006 100 L CA -0.027 54.411 54.840 -0.670 0.000 0.817 100 L CB 1.464 42.782 42.059 -1.236 0.000 1.272 100 L HN 0.564 nan 8.230 nan 0.000 0.421 101 I N 6.326 126.703 120.570 -0.321 0.000 2.410 101 I HA 0.382 4.553 4.170 0.001 0.000 0.286 101 I C -0.636 175.343 176.117 -0.231 0.000 1.009 101 I CA -0.435 60.722 61.300 -0.239 0.000 1.111 101 I CB 1.608 39.481 38.000 -0.212 0.000 1.262 101 I HN 0.492 nan 8.210 nan 0.000 0.443 102 I N 5.974 126.446 120.570 -0.163 0.000 2.315 102 I HA 0.529 4.700 4.170 0.001 0.000 0.291 102 I C 1.019 177.072 176.117 -0.107 0.000 1.006 102 I CA 0.183 61.407 61.300 -0.127 0.000 1.265 102 I CB 1.063 39.052 38.000 -0.018 0.000 1.387 102 I HN 0.892 nan 8.210 nan 0.000 0.475 103 G N 4.307 113.028 108.800 -0.131 0.000 2.512 103 G HA2 -0.011 3.950 3.960 0.001 0.000 0.240 103 G HA3 -0.011 3.950 3.960 0.001 0.000 0.240 103 G C 0.591 175.421 174.900 -0.116 0.000 1.246 103 G CA -0.056 44.976 45.100 -0.113 0.000 0.919 103 G HN 1.573 nan 8.290 nan 0.000 0.577 104 G N -1.031 107.717 108.800 -0.087 0.000 2.249 104 G HA2 0.153 4.114 3.960 0.001 0.000 0.273 104 G HA3 0.153 4.114 3.960 0.001 0.000 0.273 104 G C 1.941 176.761 174.900 -0.133 0.000 1.036 104 G CA 1.261 46.301 45.100 -0.101 0.000 0.824 104 G HN 2.390 nan 8.290 nan 0.000 0.504 105 G N 0.633 109.361 108.800 -0.120 0.000 2.448 105 G HA2 -0.053 3.908 3.960 0.001 0.000 0.219 105 G HA3 -0.053 3.908 3.960 0.001 0.000 0.219 105 G C 1.286 176.116 174.900 -0.117 0.000 1.127 105 G CA 1.535 46.565 45.100 -0.117 0.000 0.766 105 G HN 0.849 nan 8.290 nan 0.000 0.552 106 D N -0.915 119.406 120.400 -0.133 0.000 2.218 106 D HA 0.175 4.815 4.640 0.001 0.000 0.204 106 D C 1.893 178.094 176.300 -0.165 0.000 0.976 106 D CA 1.285 55.194 54.000 -0.152 0.000 0.853 106 D CB -0.411 40.266 40.800 -0.206 0.000 0.939 106 D HN 0.525 nan 8.370 nan 0.000 0.481 107 G N -1.061 107.617 108.800 -0.204 0.000 2.175 107 G HA2 -0.225 3.736 3.960 0.001 0.000 0.244 107 G HA3 -0.225 3.736 3.960 0.001 0.000 0.244 107 G C 1.112 175.834 174.900 -0.297 0.000 0.982 107 G CA 0.330 45.307 45.100 -0.206 0.000 0.641 107 G HN 0.671 nan 8.290 nan 0.000 0.527 108 G N 0.180 108.658 108.800 -0.536 0.000 2.394 108 G HA2 0.084 4.045 3.960 0.001 0.000 0.214 108 G HA3 0.084 4.045 3.960 0.001 0.000 0.214 108 G C 1.781 176.302 174.900 -0.632 0.000 1.176 108 G CA 2.013 46.594 45.100 -0.865 0.000 0.786 108 G HN 0.907 nan 8.290 nan 0.000 0.533 109 V N 0.906 120.483 119.914 -0.561 0.000 2.343 109 V HA -0.131 3.990 4.120 0.001 0.000 0.247 109 V C 2.690 178.635 176.094 -0.247 0.000 1.051 109 V CA 1.573 63.710 62.300 -0.273 0.000 1.036 109 V CB -0.497 31.217 31.823 -0.182 0.000 0.654 109 V HN 0.339 nan 8.190 nan 0.000 0.451 110 L N 0.662 121.743 121.223 -0.237 0.000 2.012 110 L HA -0.201 4.140 4.340 0.001 0.000 0.210 110 L C 2.579 179.344 176.870 -0.175 0.000 1.073 110 L CA 2.265 56.987 54.840 -0.198 0.000 0.748 110 L CB -0.845 41.105 42.059 -0.182 0.000 0.891 110 L HN 0.245 nan 8.230 nan 0.000 0.431 111 R N -0.750 119.648 120.500 -0.171 0.000 2.103 111 R HA -0.190 4.151 4.340 0.001 0.000 0.242 111 R C 2.053 178.273 176.300 -0.134 0.000 1.142 111 R CA 1.788 57.811 56.100 -0.130 0.000 0.960 111 R CB -0.183 30.055 30.300 -0.103 0.000 0.858 111 R HN 0.456 nan 8.270 nan 0.000 0.439 112 E N 0.053 120.155 120.200 -0.164 0.000 2.106 112 E HA -0.111 4.240 4.350 0.001 0.000 0.192 112 E C 2.121 178.595 176.600 -0.210 0.000 0.984 112 E CA 0.992 57.263 56.400 -0.215 0.000 0.806 112 E CB -0.225 29.254 29.700 -0.368 0.000 0.750 112 E HN 0.212 nan 8.360 nan 0.000 0.458 113 V N 1.614 121.405 119.914 -0.205 0.000 2.343 113 V HA -0.218 3.903 4.120 0.001 0.000 0.247 113 V C 2.454 178.512 176.094 -0.060 0.000 1.051 113 V CA 1.282 63.488 62.300 -0.156 0.000 1.036 113 V CB -0.467 31.238 31.823 -0.196 0.000 0.654 113 V HN 0.205 nan 8.190 nan 0.000 0.451 114 L N -0.668 120.497 121.223 -0.097 0.000 2.362 114 L HA -0.099 4.242 4.340 0.001 0.000 0.219 114 L C 2.657 179.467 176.870 -0.099 0.000 1.134 114 L CA 1.030 55.822 54.840 -0.080 0.000 0.807 114 L CB -0.522 41.483 42.059 -0.090 0.000 0.927 114 L HN 0.266 nan 8.230 nan 0.000 0.447 115 R N -1.044 119.329 120.500 -0.212 0.000 2.127 115 R HA -0.072 4.269 4.340 0.001 0.000 0.238 115 R C 0.454 176.480 176.300 -0.457 0.000 1.134 115 R CA 0.542 56.325 56.100 -0.529 0.000 0.975 115 R CB -0.342 29.259 30.300 -1.165 0.000 0.865 115 R HN 0.440 nan 8.270 nan 0.000 0.447 116 H N -0.544 118.398 119.070 -0.213 0.000 2.899 116 H HA 0.008 4.565 4.556 0.001 0.000 0.303 116 H C 1.197 176.575 175.328 0.084 0.000 1.042 116 H CA 0.127 56.233 56.048 0.097 0.000 1.479 116 H CB 1.375 31.204 29.762 0.112 0.000 1.493 116 H HN 0.300 nan 8.280 nan 0.000 0.534 117 G N 2.402 111.333 108.800 0.218 0.000 2.471 117 G HA2 -0.261 3.699 3.960 0.001 0.000 0.219 117 G HA3 -0.261 3.699 3.960 0.001 0.000 0.219 117 G C 1.722 176.699 174.900 0.128 0.000 1.125 117 G CA 0.950 46.136 45.100 0.142 0.000 0.775 117 G HN 0.646 nan 8.290 nan 0.000 0.548 118 T N -0.847 113.804 114.554 0.162 0.000 2.867 118 T HA -0.003 4.347 4.350 0.001 0.000 0.268 118 T C 1.173 175.929 174.700 0.092 0.000 1.057 118 T CA 0.403 62.579 62.100 0.125 0.000 1.136 118 T CB -0.391 68.563 68.868 0.144 0.000 0.874 118 T HN -0.056 nan 8.240 nan 0.000 0.466 119 V N 2.929 122.898 119.914 0.093 0.000 2.425 119 V HA 0.073 4.193 4.120 0.001 0.000 0.276 119 V C 1.271 177.398 176.094 0.055 0.000 1.017 119 V CA 0.229 62.559 62.300 0.049 0.000 1.062 119 V CB 0.187 32.022 31.823 0.020 0.000 0.997 119 V HN 0.533 nan 8.190 nan 0.000 0.476 120 E N 2.736 122.977 120.200 0.067 0.000 2.190 120 E HA 0.067 4.418 4.350 0.001 0.000 0.191 120 E C 0.233 176.919 176.600 0.143 0.000 0.978 120 E CA 0.462 56.914 56.400 0.086 0.000 0.839 120 E CB 0.430 30.176 29.700 0.077 0.000 0.787 120 E HN 0.818 nan 8.360 nan 0.000 0.473 121 H N -1.204 117.879 119.070 0.022 0.000 3.038 121 H HA 0.323 4.880 4.556 0.001 0.000 0.362 121 H C -1.969 173.384 175.328 0.041 0.000 1.167 121 H CA -1.051 55.015 56.048 0.030 0.000 1.197 121 H CB 1.793 31.578 29.762 0.038 0.000 1.840 121 H HN 0.043 nan 8.280 nan 0.000 0.540 122 C N 4.784 123.768 119.300 -0.528 0.000 2.431 122 C HA 0.475 4.935 4.460 0.001 0.000 0.321 122 C C -1.230 173.516 174.990 -0.407 0.000 1.202 122 C CA -0.565 58.262 59.018 -0.318 0.000 1.398 122 C CB 0.277 27.878 27.740 -0.230 0.000 2.047 122 C HN 0.807 nan 8.230 nan 0.000 0.465 123 D N 4.420 124.740 120.400 -0.135 0.000 2.232 123 D HA 0.386 5.027 4.640 0.001 0.000 0.242 123 D C -0.623 175.535 176.300 -0.236 0.000 1.093 123 D CA 0.211 54.154 54.000 -0.094 0.000 0.845 123 D CB 1.968 42.854 40.800 0.144 0.000 1.124 123 D HN 0.650 nan 8.370 nan 0.000 0.467 124 L N 2.491 123.569 121.223 -0.241 0.000 2.325 124 L HA 0.406 4.747 4.340 0.001 0.000 0.281 124 L C -1.369 175.321 176.870 -0.300 0.000 1.004 124 L CA -0.646 54.038 54.840 -0.260 0.000 0.823 124 L CB 1.429 43.367 42.059 -0.202 0.000 1.236 124 L HN 0.051 nan 8.230 nan 0.000 0.415 125 V N 4.250 123.949 119.914 -0.358 0.000 2.325 125 V HA 0.420 4.541 4.120 0.001 0.000 0.280 125 V C -0.694 175.252 176.094 -0.246 0.000 1.016 125 V CA -0.587 61.494 62.300 -0.366 0.000 0.818 125 V CB 1.246 32.705 31.823 -0.607 0.000 1.019 125 V HN 0.665 nan 8.190 nan 0.000 0.434 126 D N 2.991 123.272 120.400 -0.199 0.000 2.362 126 D HA 0.387 5.027 4.640 0.001 0.000 0.247 126 D C 0.700 176.875 176.300 -0.207 0.000 1.050 126 D CA -0.525 53.365 54.000 -0.183 0.000 0.839 126 D CB 2.713 43.422 40.800 -0.152 0.000 1.283 126 D HN 0.451 nan 8.370 nan 0.000 0.477 127 I N 1.692 122.090 120.570 -0.287 0.000 2.617 127 I HA -0.109 4.062 4.170 0.001 0.000 0.256 127 I C 0.132 175.928 176.117 -0.535 0.000 1.167 127 I CA 0.704 61.715 61.300 -0.483 0.000 1.469 127 I CB 0.398 37.972 38.000 -0.710 0.000 1.098 127 I HN 0.226 nan 8.210 nan 0.000 0.436 128 D N -0.009 120.211 120.400 -0.299 0.000 2.427 128 D HA 0.234 4.874 4.640 0.001 0.000 0.226 128 D C 0.942 177.222 176.300 -0.034 0.000 1.076 128 D CA -0.165 53.785 54.000 -0.084 0.000 0.849 128 D CB 1.591 42.386 40.800 -0.009 0.000 1.052 128 D HN 0.199 nan 8.370 nan 0.000 0.515 129 G N 2.952 111.761 108.800 0.016 0.000 2.484 129 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 129 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 129 G C 1.254 176.151 174.900 -0.005 0.000 1.130 129 G CA 0.303 45.404 45.100 0.001 0.000 0.784 129 G HN 0.457 nan 8.290 nan 0.000 0.543 130 E N 0.051 120.258 120.200 0.013 0.000 2.208 130 E HA 0.021 4.371 4.350 0.001 0.000 0.193 130 E C 1.594 178.142 176.600 -0.086 0.000 0.988 130 E CA -0.183 56.201 56.400 -0.027 0.000 0.828 130 E CB -0.135 29.572 29.700 0.011 0.000 0.763 130 E HN 0.170 nan 8.360 nan 0.000 0.478 134 Q N 0.967 120.704 119.800 -0.105 0.000 2.230 134 Q HA 0.126 4.467 4.340 0.001 0.000 0.202 134 Q C 1.949 177.992 176.000 0.072 0.000 0.963 134 Q CA 1.080 56.841 55.803 -0.070 0.000 0.866 134 Q CB -0.007 28.589 28.738 -0.235 0.000 0.931 134 Q HN 0.085 nan 8.270 nan 0.000 0.452 135 S N 0.997 116.737 115.700 0.067 0.000 2.387 135 S HA -0.070 4.401 4.470 0.001 0.000 0.226 135 S C 1.801 176.463 174.600 0.104 0.000 1.026 135 S CA 0.887 59.187 58.200 0.166 0.000 0.972 135 S CB 0.016 63.247 63.200 0.052 0.000 0.814 135 S HN 0.336 nan 8.310 nan 0.000 0.477 136 K N 0.975 121.379 120.400 0.007 0.000 2.063 136 K HA -0.168 4.153 4.320 0.001 0.000 0.208 136 K C 2.425 178.977 176.600 -0.080 0.000 1.048 136 K CA 1.443 57.713 56.287 -0.029 0.000 0.928 136 K CB -0.140 32.332 32.500 -0.046 0.000 0.713 136 K HN 0.179 nan 8.250 nan 0.000 0.442 137 Q N -0.060 119.640 119.800 -0.167 0.000 2.062 137 Q HA -0.103 4.238 4.340 0.001 0.000 0.196 137 Q C 1.415 177.143 176.000 -0.454 0.000 0.967 137 Q CA 1.580 57.159 55.803 -0.372 0.000 0.832 137 Q CB 0.209 28.587 28.738 -0.600 0.000 0.899 137 Q HN 0.439 nan 8.270 nan 0.000 0.442 138 H N -2.152 116.858 119.070 -0.101 0.000 2.740 138 H HA 0.216 4.773 4.556 0.001 0.000 0.265 138 H C -0.324 174.663 175.328 -0.569 0.000 0.978 138 H CA 0.143 56.011 56.048 -0.301 0.000 1.198 138 H CB 0.618 30.175 29.762 -0.342 0.000 1.467 138 H HN 0.145 nan 8.280 nan 0.000 0.511 139 F N 2.004 121.977 119.950 0.038 0.000 2.584 139 F HA 0.275 4.802 4.527 0.001 0.000 0.328 139 F C -1.798 173.998 175.800 -0.006 0.000 1.407 139 F CA -1.988 56.023 58.000 0.019 0.000 1.145 139 F CB 1.495 40.503 39.000 0.014 0.000 1.440 139 F HN -0.071 nan 8.300 nan 0.000 0.580 140 P HA -0.168 nan 4.420 nan 0.000 0.221 140 P C 1.080 178.411 177.300 0.053 0.000 1.150 140 P CA 1.340 64.464 63.100 0.040 0.000 0.800 140 P CB 0.435 32.134 31.700 -0.002 0.000 0.787 141 Q N -0.676 119.172 119.800 0.080 0.000 2.378 141 Q HA 0.086 4.427 4.340 0.001 0.000 0.205 141 Q C 2.261 178.305 176.000 0.074 0.000 0.954 141 Q CA 0.709 56.555 55.803 0.072 0.000 0.901 141 Q CB -0.364 28.424 28.738 0.084 0.000 0.981 141 Q HN 0.427 nan 8.270 nan 0.000 0.483 142 I N 0.251 120.880 120.570 0.099 0.000 2.556 142 I HA -0.119 4.052 4.170 0.001 0.000 0.251 142 I C 1.930 178.037 176.117 -0.017 0.000 1.105 142 I CA 1.003 62.329 61.300 0.043 0.000 1.436 142 I CB -0.109 37.919 38.000 0.046 0.000 1.139 142 I HN 0.049 nan 8.210 nan 0.000 0.438 143 S N 0.915 116.623 115.700 0.012 0.000 2.562 143 S HA -0.045 4.425 4.470 0.001 0.000 0.221 143 S C 1.951 176.534 174.600 -0.028 0.000 0.975 143 S CA 0.029 58.216 58.200 -0.021 0.000 0.918 143 S CB -0.450 62.752 63.200 0.004 0.000 0.772 143 S HN 0.337 nan 8.310 nan 0.000 0.531 144 R N 2.253 122.743 120.500 -0.016 0.000 2.139 144 R HA -0.171 4.170 4.340 0.001 0.000 0.243 144 R C 2.231 178.509 176.300 -0.037 0.000 1.145 144 R CA 1.955 58.043 56.100 -0.020 0.000 0.976 144 R CB -0.710 29.584 30.300 -0.009 0.000 0.866 144 R HN 0.637 nan 8.270 nan 0.000 0.449 145 S N 0.382 116.050 115.700 -0.053 0.000 2.419 145 S HA -0.100 4.371 4.470 0.001 0.000 0.233 145 S C 2.043 176.597 174.600 -0.076 0.000 1.016 145 S CA 0.948 59.105 58.200 -0.070 0.000 0.974 145 S CB -0.394 62.748 63.200 -0.096 0.000 0.786 145 S HN 0.395 nan 8.310 nan 0.000 0.492 146 L N 0.839 122.018 121.223 -0.073 0.000 2.191 146 L HA 0.018 4.358 4.340 0.001 0.000 0.212 146 L C 2.660 179.495 176.870 -0.057 0.000 1.103 146 L CA 1.136 55.932 54.840 -0.074 0.000 0.769 146 L CB -0.582 41.436 42.059 -0.068 0.000 0.908 146 L HN 0.512 nan 8.230 nan 0.000 0.438 147 A N -1.602 121.191 122.820 -0.045 0.000 2.379 147 A HA 0.002 4.323 4.320 0.001 0.000 0.236 147 A C 0.543 178.110 177.584 -0.028 0.000 1.272 147 A CA -0.263 51.755 52.037 -0.032 0.000 0.886 147 A CB -0.392 18.593 19.000 -0.024 0.000 0.962 147 A HN 0.231 nan 8.150 nan 0.000 0.504 148 D N 0.459 120.836 120.400 -0.040 0.000 2.389 148 D HA 0.136 4.777 4.640 0.001 0.000 0.247 148 D C -1.531 174.754 176.300 -0.025 0.000 1.128 148 D CA -1.457 52.522 54.000 -0.035 0.000 0.884 148 D CB 1.412 42.182 40.800 -0.050 0.000 1.194 148 D HN -0.016 nan 8.370 nan 0.000 0.441 149 P HA -0.129 nan 4.420 nan 0.000 0.216 149 P C 0.923 178.241 177.300 0.030 0.000 1.153 149 P CA 1.247 64.356 63.100 0.015 0.000 0.858 149 P CB 0.188 31.899 31.700 0.019 0.000 0.789 150 R N -1.037 119.466 120.500 0.006 0.000 2.323 150 R HA 0.227 4.568 4.340 0.001 0.000 0.198 150 R C 0.675 176.879 176.300 -0.160 0.000 0.988 150 R CA 0.058 56.158 56.100 0.000 0.000 1.041 150 R CB -0.148 30.146 30.300 -0.009 0.000 0.926 150 R HN 0.147 nan 8.270 nan 0.000 0.476 151 A N 0.653 123.388 122.820 -0.142 0.000 2.317 151 A HA 0.460 4.780 4.320 0.001 0.000 0.327 151 A C -0.479 177.027 177.584 -0.129 0.000 1.178 151 A CA -0.319 51.589 52.037 -0.215 0.000 0.817 151 A CB 1.304 20.215 19.000 -0.147 0.000 1.189 151 A HN -0.010 nan 8.150 nan 0.000 0.489 152 T N 2.177 116.642 114.554 -0.149 0.000 2.815 152 T HA 0.459 4.809 4.350 0.001 0.000 0.289 152 T C -0.586 174.087 174.700 -0.045 0.000 1.000 152 T CA -0.223 61.880 62.100 0.004 0.000 0.958 152 T CB 0.956 69.933 68.868 0.182 0.000 0.944 152 T HN 0.408 nan 8.240 nan 0.000 0.442 153 V N 5.726 125.612 119.914 -0.046 0.000 2.383 153 V HA 0.491 4.612 4.120 0.001 0.000 0.275 153 V C 0.131 176.191 176.094 -0.058 0.000 1.036 153 V CA -0.824 61.430 62.300 -0.076 0.000 0.889 153 V CB 0.865 32.644 31.823 -0.074 0.000 0.985 153 V HN 0.640 nan 8.190 nan 0.000 0.459 154 R N 3.543 123.985 120.500 -0.095 0.000 2.514 154 R HA 0.565 4.906 4.340 0.001 0.000 0.301 154 R C -0.980 175.268 176.300 -0.086 0.000 0.962 154 R CA -0.772 55.287 56.100 -0.069 0.000 0.882 154 R CB 2.005 32.253 30.300 -0.086 0.000 1.143 154 R HN 0.437 nan 8.270 nan 0.000 0.452 155 V N 2.468 122.357 119.914 -0.043 0.000 2.304 155 V HA 0.640 4.760 4.120 0.001 0.000 0.262 155 V C 0.595 176.669 176.094 -0.034 0.000 1.061 155 V CA -0.239 62.032 62.300 -0.048 0.000 0.872 155 V CB 0.790 32.605 31.823 -0.013 0.000 1.077 155 V HN 0.970 nan 8.190 nan 0.000 0.480 156 G N 2.929 111.681 108.800 -0.079 0.000 2.451 156 G HA2 0.344 4.304 3.960 0.001 0.000 0.292 156 G HA3 0.344 4.304 3.960 0.001 0.000 0.292 156 G C -1.852 172.989 174.900 -0.099 0.000 1.427 156 G CA -0.715 44.355 45.100 -0.050 0.000 0.792 156 G HN 0.381 nan 8.290 nan 0.000 0.498 157 D N -0.244 120.123 120.400 -0.054 0.000 2.390 157 D HA 0.389 5.030 4.640 0.001 0.000 0.249 157 D C 1.582 177.901 176.300 0.030 0.000 1.144 157 D CA 0.716 54.681 54.000 -0.058 0.000 0.880 157 D CB 1.468 42.260 40.800 -0.013 0.000 1.182 157 D HN 0.495 nan 8.370 nan 0.000 0.451 158 G N 3.314 112.112 108.800 -0.003 0.000 2.448 158 G HA2 -0.140 3.821 3.960 0.001 0.000 0.218 158 G HA3 -0.140 3.821 3.960 0.001 0.000 0.218 158 G C 1.753 176.811 174.900 0.264 0.000 1.135 158 G CA 0.178 45.342 45.100 0.106 0.000 0.784 158 G HN 0.546 nan 8.290 nan 0.000 0.543 159 L N 0.716 122.024 121.223 0.141 0.000 1.989 159 L HA -0.118 4.222 4.340 0.001 0.000 0.211 159 L C 3.387 180.388 176.870 0.218 0.000 1.071 159 L CA 1.346 56.318 54.840 0.221 0.000 0.749 159 L CB -0.383 41.710 42.059 0.058 0.000 0.890 159 L HN 0.295 nan 8.230 nan 0.000 0.431 160 A N -0.803 122.111 122.820 0.156 0.000 1.969 160 A HA -0.239 4.081 4.320 0.001 0.000 0.218 160 A C 2.152 179.827 177.584 0.152 0.000 1.169 160 A CA 1.299 53.415 52.037 0.132 0.000 0.635 160 A CB -0.753 18.311 19.000 0.108 0.000 0.810 160 A HN 0.398 nan 8.150 nan 0.000 0.445 161 F N 1.073 121.062 119.950 0.064 0.000 2.113 161 F HA -0.178 4.349 4.527 0.000 0.000 0.297 161 F C 2.365 178.209 175.800 0.073 0.000 1.103 161 F CA 2.223 60.260 58.000 0.062 0.000 1.248 161 F CB -0.179 38.851 39.000 0.050 0.000 0.999 161 F HN 0.121 nan 8.300 nan 0.000 0.475 162 V N 0.421 120.497 119.914 0.270 0.000 2.515 162 V HA -0.215 3.906 4.120 0.001 0.000 0.250 162 V C 2.336 178.441 176.094 0.018 0.000 1.058 162 V CA 1.877 64.257 62.300 0.133 0.000 1.064 162 V CB -1.317 30.554 31.823 0.080 0.000 0.675 162 V HN 0.514 nan 8.190 nan 0.000 0.461 163 R N 0.587 121.112 120.500 0.041 0.000 2.148 163 R HA -0.023 4.317 4.340 0.001 0.000 0.223 163 R C 1.918 178.197 176.300 -0.035 0.000 1.088 163 R CA 1.612 57.721 56.100 0.015 0.000 0.985 163 R CB -0.463 29.867 30.300 0.051 0.000 0.880 163 R HN 0.583 nan 8.270 nan 0.000 0.451 164 Q N 0.672 120.420 119.800 -0.086 0.000 2.319 164 Q HA 0.136 4.477 4.340 0.001 0.000 0.202 164 Q C -0.394 175.481 176.000 -0.209 0.000 0.896 164 Q CA 0.134 55.857 55.803 -0.133 0.000 0.942 164 Q CB 1.311 29.967 28.738 -0.136 0.000 1.083 164 Q HN 0.198 nan 8.270 nan 0.000 0.510 165 T N 3.075 117.489 114.554 -0.232 0.000 2.869 165 T HA 0.250 4.600 4.350 0.001 0.000 0.295 165 T C -2.291 172.341 174.700 -0.113 0.000 0.987 165 T CA -1.269 60.703 62.100 -0.214 0.000 1.109 165 T CB 1.025 69.818 68.868 -0.125 0.000 0.932 165 T HN -0.007 nan 8.240 nan 0.000 0.518 166 P HA 0.250 nan 4.420 nan 0.000 0.273 166 P C -0.545 176.714 177.300 -0.069 0.000 1.250 166 P CA -0.650 62.398 63.100 -0.087 0.000 0.793 166 P CB 0.386 32.029 31.700 -0.094 0.000 1.011 167 D N 0.535 120.900 120.400 -0.057 0.000 2.382 167 D HA 0.032 4.672 4.640 0.001 0.000 0.240 167 D C 0.312 176.582 176.300 -0.051 0.000 1.146 167 D CA 0.537 54.509 54.000 -0.046 0.000 0.897 167 D CB -0.527 40.248 40.800 -0.042 0.000 1.197 167 D HN 0.290 nan 8.370 nan 0.000 0.432 168 N N 0.592 119.272 118.700 -0.033 0.000 2.714 168 N HA -0.163 4.578 4.740 0.001 0.000 0.253 168 N C 0.320 175.787 175.510 -0.071 0.000 1.024 168 N CA 0.684 53.717 53.050 -0.029 0.000 0.726 168 N CB -1.274 37.197 38.487 -0.027 0.000 0.908 168 N HN 0.384 nan 8.380 nan 0.000 0.542 169 T N -1.710 112.774 114.554 -0.116 0.000 3.004 169 T HA 0.068 4.418 4.350 0.001 0.000 0.243 169 T C 0.371 174.843 174.700 -0.380 0.000 1.020 169 T CA 0.829 62.739 62.100 -0.318 0.000 1.145 169 T CB 0.134 68.690 68.868 -0.520 0.000 0.876 169 T HN 0.299 nan 8.240 nan 0.000 0.449 170 Y N 1.362 121.675 120.300 0.023 0.000 2.420 170 Y HA 0.391 4.941 4.550 0.001 0.000 0.334 170 Y C 0.954 176.854 175.900 -0.001 0.000 1.094 170 Y CA -1.454 56.654 58.100 0.013 0.000 1.126 170 Y CB 0.998 39.471 38.460 0.021 0.000 1.217 170 Y HN -0.051 nan 8.280 nan 0.000 0.462 171 D N 0.599 121.064 120.400 0.108 0.000 2.216 171 D HA 0.069 4.710 4.640 0.001 0.000 0.208 171 D C -0.400 175.833 176.300 -0.111 0.000 0.960 171 D CA 1.178 55.130 54.000 -0.079 0.000 0.861 171 D CB 0.589 41.141 40.800 -0.414 0.000 0.985 171 D HN 0.155 nan 8.370 nan 0.000 0.493 172 V N 0.982 120.856 119.914 -0.067 0.000 2.760 172 V HA 0.324 4.445 4.120 0.001 0.000 0.309 172 V C -0.405 175.643 176.094 -0.077 0.000 1.077 172 V CA -0.852 61.411 62.300 -0.062 0.000 0.910 172 V CB 2.976 34.718 31.823 -0.136 0.000 1.008 172 V HN -0.295 nan 8.190 nan 0.000 0.424 173 V N 5.605 125.478 119.914 -0.068 0.000 2.378 173 V HA 0.522 4.642 4.120 0.001 0.000 0.288 173 V C -0.318 175.710 176.094 -0.110 0.000 1.016 173 V CA -0.322 61.899 62.300 -0.132 0.000 0.840 173 V CB 1.627 33.393 31.823 -0.095 0.000 0.994 173 V HN 0.691 nan 8.190 nan 0.000 0.431 174 I N 6.020 126.505 120.570 -0.141 0.000 2.330 174 I HA 0.426 4.597 4.170 0.001 0.000 0.289 174 I C -0.710 175.357 176.117 -0.085 0.000 1.001 174 I CA -0.504 60.725 61.300 -0.118 0.000 1.193 174 I CB 1.674 39.582 38.000 -0.154 0.000 1.345 174 I HN 0.426 nan 8.210 nan 0.000 0.461 175 I N 5.635 126.188 120.570 -0.028 0.000 2.282 175 I HA 0.099 4.270 4.170 0.001 0.000 0.290 175 I C 0.424 176.553 176.117 0.021 0.000 1.090 175 I CA 0.178 61.493 61.300 0.025 0.000 1.231 175 I CB 0.307 38.379 38.000 0.120 0.000 1.434 175 I HN 0.414 nan 8.210 nan 0.000 0.487 176 D N 5.027 125.429 120.400 0.004 0.000 3.057 176 D HA 0.265 4.905 4.640 0.001 0.000 0.246 176 D C -0.352 175.980 176.300 0.053 0.000 1.238 176 D CA 0.218 54.254 54.000 0.061 0.000 0.949 176 D CB 0.176 41.004 40.800 0.046 0.000 1.086 176 D HN 0.484 nan 8.370 nan 0.000 0.487 191 A N 1.162 124.155 122.820 0.287 0.000 1.972 191 A HA -0.045 4.275 4.320 0.001 0.000 0.219 191 A C 1.951 179.668 177.584 0.222 0.000 1.169 191 A CA 1.588 53.747 52.037 0.204 0.000 0.635 191 A CB -0.814 18.286 19.000 0.166 0.000 0.810 191 A HN 0.376 nan 8.150 nan 0.000 0.446 192 F N -0.882 119.158 119.950 0.151 0.000 2.084 192 F HA -0.112 4.415 4.527 0.001 0.000 0.296 192 F C 2.025 177.838 175.800 0.020 0.000 1.111 192 F CA 1.537 59.572 58.000 0.059 0.000 1.224 192 F CB -0.443 38.566 39.000 0.014 0.000 0.991 192 F HN 0.272 nan 8.300 nan 0.000 0.471 193 Y N 0.555 120.931 120.300 0.126 0.000 2.373 193 Y HA -0.055 4.496 4.550 0.002 0.000 0.293 193 Y C 2.311 178.188 175.900 -0.039 0.000 1.129 193 Y CA 1.217 59.331 58.100 0.024 0.000 1.226 193 Y CB -0.452 38.113 38.460 0.175 0.000 1.000 193 Y HN 0.014 nan 8.280 nan 0.000 0.549 194 K N -0.038 120.411 120.400 0.082 0.000 2.057 194 K HA -0.176 4.144 4.320 0.001 0.000 0.207 194 K C 1.478 178.032 176.600 -0.076 0.000 1.049 194 K CA 1.659 57.931 56.287 -0.025 0.000 0.931 194 K CB -0.111 32.395 32.500 0.011 0.000 0.714 194 K HN 0.219 nan 8.250 nan 0.000 0.440 195 D N 0.229 120.576 120.400 -0.088 0.000 2.117 195 D HA -0.117 4.523 4.640 0.001 0.000 0.198 195 D C 1.930 178.138 176.300 -0.153 0.000 0.982 195 D CA 0.885 54.816 54.000 -0.115 0.000 0.828 195 D CB -0.171 40.564 40.800 -0.107 0.000 0.967 195 D HN -0.080 nan 8.370 nan 0.000 0.464 196 V N 1.134 120.888 119.914 -0.267 0.000 2.343 196 V HA -0.216 3.905 4.120 0.001 0.000 0.247 196 V C 2.493 178.606 176.094 0.032 0.000 1.051 196 V CA 1.052 63.252 62.300 -0.167 0.000 1.036 196 V CB -0.420 31.244 31.823 -0.266 0.000 0.654 196 V HN 0.136 nan 8.190 nan 0.000 0.451 197 L N 0.241 121.431 121.223 -0.055 0.000 2.017 197 L HA -0.155 4.185 4.340 0.001 0.000 0.208 197 L C 2.581 179.349 176.870 -0.169 0.000 1.073 197 L CA 2.125 56.768 54.840 -0.328 0.000 0.745 197 L CB -0.672 40.963 42.059 -0.707 0.000 0.894 197 L HN 0.192 nan 8.230 nan 0.000 0.432 198 R N 0.093 120.519 120.500 -0.123 0.000 2.075 198 R HA -0.126 4.215 4.340 0.001 0.000 0.232 198 R C 2.335 178.616 176.300 -0.032 0.000 1.126 198 R CA 1.896 57.949 56.100 -0.079 0.000 0.963 198 R CB -0.499 29.760 30.300 -0.069 0.000 0.858 198 R HN 0.680 nan 8.270 nan 0.000 0.435 199 I N -0.859 119.711 120.570 0.000 0.000 2.830 199 I HA 0.038 4.209 4.170 0.001 0.000 0.263 199 I C 0.180 176.360 176.117 0.106 0.000 1.230 199 I CA 0.321 61.656 61.300 0.057 0.000 1.480 199 I CB -0.055 38.021 38.000 0.128 0.000 1.095 199 I HN -0.033 nan 8.210 nan 0.000 0.455 200 L N 2.417 123.698 121.223 0.097 0.000 2.397 200 L HA 0.261 4.601 4.340 0.001 0.000 0.271 200 L C 0.573 177.490 176.870 0.079 0.000 1.148 200 L CA -0.131 54.785 54.840 0.127 0.000 0.825 200 L CB 0.718 42.873 42.059 0.160 0.000 1.117 200 L HN 0.132 nan 8.230 nan 0.000 0.456 201 K N 3.097 123.555 120.400 0.096 0.000 2.149 201 K HA 0.141 4.462 4.320 0.001 0.000 0.245 201 K C -1.588 175.058 176.600 0.077 0.000 1.024 201 K CA -1.419 54.911 56.287 0.072 0.000 0.899 201 K CB 0.299 32.849 32.500 0.084 0.000 1.038 201 K HN 0.273 nan 8.250 nan 0.000 0.496 202 P HA -0.199 nan 4.420 nan 0.000 0.216 202 P C 0.025 177.347 177.300 0.036 0.000 1.150 202 P CA 1.492 64.609 63.100 0.027 0.000 0.843 202 P CB 0.048 31.755 31.700 0.011 0.000 0.787 203 D N -1.436 118.989 120.400 0.043 0.000 2.460 203 D HA 0.159 4.800 4.640 0.001 0.000 0.229 203 D C 0.846 177.190 176.300 0.073 0.000 1.170 203 D CA -0.410 53.584 54.000 -0.011 0.000 0.827 203 D CB -0.940 39.781 40.800 -0.131 0.000 0.973 203 D HN -0.032 nan 8.370 nan 0.000 0.496 204 G N 0.323 109.238 108.800 0.192 0.000 2.483 204 G HA2 0.433 4.394 3.960 0.001 0.000 0.248 204 G HA3 0.433 4.394 3.960 0.001 0.000 0.248 204 G C -0.267 174.788 174.900 0.259 0.000 1.248 204 G CA -0.442 44.830 45.100 0.287 0.000 0.838 204 G HN 0.205 nan 8.290 nan 0.000 0.566 205 I N 0.876 121.605 120.570 0.266 0.000 2.436 205 I HA 0.256 4.426 4.170 0.001 0.000 0.289 205 I C 0.266 176.433 176.117 0.083 0.000 1.010 205 I CA -0.704 60.696 61.300 0.167 0.000 1.098 205 I CB 1.228 39.332 38.000 0.174 0.000 1.266 205 I HN 0.597 nan 8.210 nan 0.000 0.434 206 c N 6.635 125.237 118.600 0.003 0.000 2.358 206 c HA 0.777 5.348 4.570 0.001 0.000 0.342 206 c C 0.028 174.063 174.090 -0.092 0.000 1.234 206 c CA -0.491 55.792 56.329 -0.076 0.000 1.969 206 c CB 0.601 42.950 42.510 -0.267 0.000 2.346 206 c HN 0.964 nan 8.230 nan 0.000 0.525 207 C N 6.789 126.049 119.300 -0.068 0.000 2.482 207 C HA 0.889 5.350 4.460 0.001 0.000 0.317 207 C C -0.792 174.176 174.990 -0.037 0.000 1.197 207 C CA -0.276 58.699 59.018 -0.071 0.000 1.432 207 C CB 0.524 28.204 27.740 -0.100 0.000 2.062 207 C HN 1.153 nan 8.230 nan 0.000 0.471 208 N N 3.196 121.884 118.700 -0.021 0.000 2.357 208 N HA 0.506 5.247 4.740 0.001 0.000 0.284 208 N C -1.361 174.140 175.510 -0.014 0.000 1.236 208 N CA -0.651 52.422 53.050 0.038 0.000 0.774 208 N CB 1.064 39.655 38.487 0.173 0.000 1.534 208 N HN 0.786 nan 8.380 nan 0.000 0.478 209 Q N 0.352 120.167 119.800 0.025 0.000 2.293 209 Q HA 0.493 4.834 4.340 0.001 0.000 0.263 209 Q C 0.175 176.203 176.000 0.047 0.000 1.002 209 Q CA -0.855 54.966 55.803 0.029 0.000 0.910 209 Q CB 0.662 29.499 28.738 0.164 0.000 1.185 209 Q HN 0.709 nan 8.270 nan 0.000 0.401 210 G N 2.427 111.234 108.800 0.011 0.000 2.522 210 G HA2 0.302 4.263 3.960 0.001 0.000 0.304 210 G HA3 0.302 4.263 3.960 0.001 0.000 0.304 210 G C -0.365 174.606 174.900 0.118 0.000 1.210 210 G CA -0.646 44.522 45.100 0.114 0.000 0.960 210 G HN 0.633 nan 8.290 nan 0.000 0.497 211 E N -0.401 119.895 120.200 0.160 0.000 2.385 211 E HA 0.291 4.642 4.350 0.001 0.000 0.254 211 E C 0.286 176.967 176.600 0.136 0.000 1.228 211 E CA -0.486 55.987 56.400 0.121 0.000 0.956 211 E CB 0.926 30.689 29.700 0.104 0.000 1.116 211 E HN 0.307 nan 8.360 nan 0.000 0.507 212 S N 0.226 116.014 115.700 0.146 0.000 2.548 212 S HA 0.105 4.575 4.470 0.001 0.000 0.277 212 S C 1.443 176.106 174.600 0.105 0.000 1.315 212 S CA -0.580 57.731 58.200 0.185 0.000 1.050 212 S CB -0.061 63.352 63.200 0.357 0.000 0.918 212 S HN 0.511 nan 8.310 nan 0.000 0.497 213 I N 1.799 122.373 120.570 0.006 0.000 2.756 213 I HA 0.061 4.231 4.170 0.001 0.000 0.262 213 I C 1.194 177.274 176.117 -0.062 0.000 1.225 213 I CA 0.540 61.729 61.300 -0.185 0.000 1.472 213 I CB -0.245 37.498 38.000 -0.428 0.000 1.094 213 I HN 0.603 nan 8.210 nan 0.000 0.454 214 W N 1.652 123.071 121.300 0.198 0.000 2.587 214 W HA 0.138 4.799 4.660 0.001 0.000 0.307 214 W C 2.221 178.801 176.519 0.102 0.000 1.138 214 W CA 0.171 57.612 57.345 0.160 0.000 1.450 214 W CB -0.437 29.103 29.460 0.134 0.000 1.149 214 W HN 0.117 nan 8.180 nan 0.000 0.512 215 L N -0.307 121.131 121.223 0.358 0.000 2.558 215 L HA 0.261 4.602 4.340 0.001 0.000 0.225 215 L C -0.615 176.348 176.870 0.154 0.000 1.128 215 L CA 0.948 55.920 54.840 0.221 0.000 0.868 215 L CB -0.892 41.282 42.059 0.191 0.000 1.006 215 L HN -0.046 nan 8.230 nan 0.000 0.454 216 D N -1.802 118.684 120.400 0.144 0.000 3.449 216 D HA 0.081 4.721 4.640 0.001 0.000 0.262 216 D C 0.666 176.996 176.300 0.049 0.000 1.343 216 D CA -0.356 53.698 54.000 0.090 0.000 0.787 216 D CB -0.623 40.230 40.800 0.088 0.000 1.412 216 D HN -0.011 nan 8.370 nan 0.000 0.652 217 L N 0.657 121.905 121.223 0.043 0.000 2.141 217 L HA -0.017 4.324 4.340 0.001 0.000 0.209 217 L C 1.658 178.528 176.870 0.001 0.000 1.094 217 L CA 2.049 56.881 54.840 -0.013 0.000 0.763 217 L CB -0.111 41.974 42.059 0.045 0.000 0.908 217 L HN 0.088 nan 8.230 nan 0.000 0.437 218 E N -0.801 119.421 120.200 0.037 0.000 2.106 218 E HA -0.205 4.146 4.350 0.001 0.000 0.192 218 E C 1.954 178.567 176.600 0.022 0.000 0.984 218 E CA 1.183 57.607 56.400 0.040 0.000 0.806 218 E CB -0.475 29.246 29.700 0.036 0.000 0.750 218 E HN 0.348 nan 8.360 nan 0.000 0.458 219 L N 0.565 121.798 121.223 0.015 0.000 2.141 219 L HA -0.027 4.314 4.340 0.001 0.000 0.209 219 L C 1.788 178.658 176.870 0.001 0.000 1.094 219 L CA 1.377 56.222 54.840 0.010 0.000 0.763 219 L CB -0.191 41.881 42.059 0.021 0.000 0.908 219 L HN 0.143 nan 8.230 nan 0.000 0.437 220 I N -0.624 119.930 120.570 -0.028 0.000 2.252 220 I HA -0.241 3.929 4.170 0.001 0.000 0.245 220 I C 2.436 178.520 176.117 -0.055 0.000 1.102 220 I CA 1.302 62.562 61.300 -0.067 0.000 1.385 220 I CB -0.282 37.575 38.000 -0.239 0.000 1.064 220 I HN 0.288 nan 8.210 nan 0.000 0.414 221 E N 1.757 121.931 120.200 -0.044 0.000 2.077 221 E HA -0.115 4.235 4.350 0.001 0.000 0.193 221 E C 0.966 177.586 176.600 0.033 0.000 0.989 221 E CA 1.152 57.553 56.400 0.001 0.000 0.800 221 E CB -0.010 29.734 29.700 0.073 0.000 0.746 221 E HN 0.272 nan 8.360 nan 0.000 0.452 225 R N 0.702 121.243 120.500 0.067 0.000 2.073 225 R HA 0.085 4.425 4.340 0.001 0.000 0.229 225 R C 2.051 178.404 176.300 0.089 0.000 1.120 225 R CA 1.730 57.871 56.100 0.069 0.000 0.967 225 R CB -0.970 29.373 30.300 0.073 0.000 0.862 225 R HN 0.437 nan 8.270 nan 0.000 0.436 226 F N 1.950 121.890 119.950 -0.017 0.000 2.126 226 F HA -0.086 4.441 4.527 0.001 0.000 0.299 226 F C 1.884 177.671 175.800 -0.022 0.000 1.096 226 F CA 1.366 59.355 58.000 -0.019 0.000 1.255 226 F CB -0.133 38.844 39.000 -0.038 0.000 0.997 226 F HN -0.044 nan 8.300 nan 0.000 0.479 227 I N 0.039 120.433 120.570 -0.293 0.000 2.315 227 I HA -0.244 3.927 4.170 0.001 0.000 0.248 227 I C 2.715 178.800 176.117 -0.053 0.000 1.117 227 I CA 1.246 62.346 61.300 -0.334 0.000 1.404 227 I CB -0.495 37.343 38.000 -0.270 0.000 1.071 227 I HN 0.126 nan 8.210 nan 0.000 0.419 228 R N 1.011 121.495 120.500 -0.026 0.000 2.075 228 R HA -0.158 4.183 4.340 0.001 0.000 0.232 228 R C 2.042 178.337 176.300 -0.008 0.000 1.126 228 R CA 1.455 57.574 56.100 0.031 0.000 0.963 228 R CB -0.006 30.310 30.300 0.026 0.000 0.858 228 R HN 0.373 nan 8.270 nan 0.000 0.435 229 E N -0.953 119.218 120.200 -0.049 0.000 2.274 229 E HA -0.093 4.258 4.350 0.001 0.000 0.194 229 E C 1.615 178.155 176.600 -0.100 0.000 0.996 229 E CA 1.230 57.599 56.400 -0.050 0.000 0.840 229 E CB 0.149 29.842 29.700 -0.011 0.000 0.772 229 E HN 0.291 nan 8.360 nan 0.000 0.491 230 T N -0.809 113.629 114.554 -0.194 0.000 2.833 230 T HA -0.088 4.262 4.350 0.001 0.000 0.269 230 T C 1.438 176.033 174.700 -0.175 0.000 1.054 230 T CA 1.398 63.374 62.100 -0.207 0.000 1.135 230 T CB 0.012 68.716 68.868 -0.274 0.000 0.869 230 T HN 0.494 nan 8.240 nan 0.000 0.466 231 G N -0.489 108.217 108.800 -0.156 0.000 3.254 231 G HA2 -0.034 3.926 3.960 0.001 0.000 0.219 231 G HA3 -0.034 3.926 3.960 0.001 0.000 0.219 231 G C -0.007 174.776 174.900 -0.195 0.000 0.964 231 G CA -0.836 44.148 45.100 -0.193 0.000 0.823 231 G HN 0.365 nan 8.290 nan 0.000 0.579 232 F N 1.806 121.721 119.950 -0.057 0.000 2.529 232 F HA 0.515 5.042 4.527 0.001 0.000 0.365 232 F C 1.827 177.608 175.800 -0.030 0.000 1.102 232 F CA 0.573 58.552 58.000 -0.035 0.000 1.271 232 F CB 1.240 40.221 39.000 -0.031 0.000 1.120 232 F HN 0.144 nan 8.300 nan 0.000 0.579 233 A N 2.362 125.281 122.820 0.164 0.000 1.873 233 A HA 0.014 4.334 4.320 0.001 0.000 0.215 233 A C 0.856 178.485 177.584 0.075 0.000 1.186 233 A CA 1.559 53.645 52.037 0.082 0.000 0.616 233 A CB -0.496 18.538 19.000 0.057 0.000 0.823 233 A HN 0.677 nan 8.150 nan 0.000 0.442 234 S N -2.463 113.290 115.700 0.088 0.000 2.564 234 S HA 0.671 5.142 4.470 0.001 0.000 0.274 234 S C -1.140 173.478 174.600 0.029 0.000 1.124 234 S CA -0.604 57.623 58.200 0.046 0.000 0.869 234 S CB 1.949 65.161 63.200 0.019 0.000 1.105 234 S HN 0.526 nan 8.310 nan 0.000 0.472 235 V N 1.950 121.873 119.914 0.014 0.000 2.686 235 V HA 0.618 4.739 4.120 0.001 0.000 0.306 235 V C -1.186 174.933 176.094 0.043 0.000 1.065 235 V CA -0.537 61.763 62.300 0.001 0.000 0.894 235 V CB 1.812 33.624 31.823 -0.019 0.000 1.004 235 V HN 0.917 nan 8.190 nan 0.000 0.424 236 Q N 2.533 122.388 119.800 0.091 0.000 2.347 236 Q HA 0.425 4.766 4.340 0.001 0.000 0.271 236 Q C -1.581 174.608 176.000 0.315 0.000 1.064 236 Q CA -0.630 55.296 55.803 0.204 0.000 0.800 236 Q CB 3.290 32.118 28.738 0.151 0.000 1.304 236 Q HN 0.824 nan 8.270 nan 0.000 0.438 237 Y N 1.195 121.571 120.300 0.127 0.000 2.350 237 Y HA 0.531 5.081 4.550 0.001 0.000 0.340 237 Y C -0.753 175.022 175.900 -0.208 0.000 1.006 237 Y CA -0.446 57.634 58.100 -0.033 0.000 1.166 237 Y CB 0.919 39.321 38.460 -0.097 0.000 1.168 237 Y HN 0.656 nan 8.280 nan 0.000 0.502 238 A N 7.091 129.393 122.820 -0.864 0.000 2.317 238 A HA 0.608 4.929 4.320 0.001 0.000 0.327 238 A C -1.547 175.480 177.584 -0.929 0.000 1.178 238 A CA -0.652 50.688 52.037 -1.161 0.000 0.817 238 A CB 0.908 19.122 19.000 -1.309 0.000 1.189 238 A HN 0.766 nan 8.150 nan 0.000 0.489 242 V N 4.695 124.650 119.914 0.068 0.000 2.326 242 V HA 0.196 4.317 4.120 0.001 0.000 0.281 242 V C -1.528 174.640 176.094 0.124 0.000 1.015 242 V CA -1.335 60.970 62.300 0.008 0.000 0.823 242 V CB 1.690 33.468 31.823 -0.075 0.000 1.009 242 V HN 0.595 nan 8.190 nan 0.000 0.436 243 P HA -0.106 nan 4.420 nan 0.000 0.222 243 P C 1.375 178.847 177.300 0.286 0.000 1.147 243 P CA 1.328 64.615 63.100 0.312 0.000 0.790 243 P CB 0.118 32.104 31.700 0.476 0.000 0.780 244 T N -5.635 108.991 114.554 0.120 0.000 3.067 244 T HA -0.064 4.287 4.350 0.001 0.000 0.261 244 T C 0.732 175.421 174.700 -0.018 0.000 1.110 244 T CA -0.082 61.943 62.100 -0.126 0.000 1.113 244 T CB -1.009 67.620 68.868 -0.397 0.000 0.917 244 T HN -0.063 nan 8.240 nan 0.000 0.499 245 Y N 3.170 123.443 120.300 -0.046 0.000 2.346 245 Y HA 0.286 4.836 4.550 0.001 0.000 0.330 245 Y C -1.465 174.447 175.900 0.020 0.000 1.178 245 Y CA -2.249 55.837 58.100 -0.023 0.000 1.331 245 Y CB 0.994 39.448 38.460 -0.010 0.000 1.253 245 Y HN -0.084 nan 8.280 nan 0.000 0.529 246 P HA -0.334 nan 4.420 nan 0.000 0.222 246 P C 1.049 178.355 177.300 0.010 0.000 1.157 246 P CA 2.885 65.891 63.100 -0.157 0.000 0.905 246 P CB -0.196 31.336 31.700 -0.281 0.000 0.792 247 C N -4.552 114.831 119.300 0.139 0.000 2.855 247 C HA 0.747 5.208 4.460 0.001 0.000 0.279 247 C C 1.736 176.815 174.990 0.148 0.000 1.270 247 C CA -0.160 58.924 59.018 0.109 0.000 1.702 247 C CB -0.937 26.906 27.740 0.171 0.000 1.949 247 C HN 0.478 nan 8.230 nan 0.000 0.618 248 G N 1.550 110.482 108.800 0.221 0.000 2.155 248 G HA2 -0.115 3.846 3.960 0.001 0.000 0.257 248 G HA3 -0.115 3.846 3.960 0.001 0.000 0.257 248 G C 0.044 175.073 174.900 0.216 0.000 0.983 248 G CA 0.701 45.929 45.100 0.213 0.000 0.676 248 G HN 1.914 nan 8.290 nan 0.000 0.528 249 S N -1.255 114.586 115.700 0.235 0.000 2.599 249 S HA 0.684 5.154 4.470 0.001 0.000 0.269 249 S C -0.554 174.042 174.600 -0.007 0.000 1.135 249 S CA -0.364 57.910 58.200 0.122 0.000 1.027 249 S CB 1.764 65.083 63.200 0.197 0.000 1.129 249 S HN 0.982 nan 8.310 nan 0.000 0.458 250 I N 2.472 122.898 120.570 -0.240 0.000 3.204 250 I HA 0.887 5.058 4.170 0.001 0.000 0.313 250 I C 0.653 176.638 176.117 -0.221 0.000 1.082 250 I CA -0.314 60.742 61.300 -0.406 0.000 1.033 250 I CB 1.765 39.370 38.000 -0.659 0.000 1.304 250 I HN 0.939 nan 8.210 nan 0.000 0.536 251 G N 0.367 109.028 108.800 -0.231 0.000 2.766 251 G HA2 0.541 4.501 3.960 0.001 0.000 0.288 251 G HA3 0.541 4.501 3.960 0.001 0.000 0.288 251 G C -1.617 172.984 174.900 -0.498 0.000 1.408 251 G CA -0.333 44.448 45.100 -0.532 0.000 0.852 251 G HN 0.515 nan 8.290 nan 0.000 0.487 252 T N -0.248 113.887 114.554 -0.698 0.000 2.916 252 T HA 0.567 4.917 4.350 0.001 0.000 0.298 252 T C -0.924 173.545 174.700 -0.384 0.000 1.031 252 T CA -0.484 61.360 62.100 -0.427 0.000 0.993 252 T CB 1.002 69.644 68.868 -0.376 0.000 1.045 252 T HN 0.380 nan 8.240 nan 0.000 0.454 253 L N 4.704 125.833 121.223 -0.156 0.000 2.265 253 L HA 0.564 4.905 4.340 0.001 0.000 0.288 253 L C -0.388 176.452 176.870 -0.051 0.000 1.058 253 L CA -0.902 53.909 54.840 -0.048 0.000 0.809 253 L CB 1.516 43.585 42.059 0.016 0.000 1.179 253 L HN 0.385 nan 8.230 nan 0.000 0.429 254 V N 3.055 122.975 119.914 0.011 0.000 2.347 254 V HA 0.288 4.409 4.120 0.001 0.000 0.280 254 V C 0.007 176.092 176.094 -0.016 0.000 1.021 254 V CA -0.603 61.708 62.300 0.018 0.000 0.847 254 V CB 1.133 33.030 31.823 0.125 0.000 0.990 254 V HN 0.899 nan 8.190 nan 0.000 0.444 255 c N 2.620 121.154 118.600 -0.110 0.000 2.456 255 c HA 0.864 5.435 4.570 0.001 0.000 0.325 255 c C 0.353 174.389 174.090 -0.089 0.000 1.217 255 c CA -0.891 55.324 56.329 -0.189 0.000 1.687 255 c CB 0.969 43.153 42.510 -0.543 0.000 2.270 255 c HN 0.729 nan 8.230 nan 0.000 0.499 256 S N 0.580 116.300 115.700 0.034 0.000 2.482 256 S HA 0.383 4.854 4.470 0.001 0.000 0.303 256 S C 0.690 175.459 174.600 0.282 0.000 1.091 256 S CA -0.568 57.710 58.200 0.130 0.000 1.057 256 S CB 1.167 64.408 63.200 0.068 0.000 1.031 256 S HN 0.909 nan 8.310 nan 0.000 0.485 257 K N 3.242 123.820 120.400 0.297 0.000 2.116 257 K HA 0.110 4.431 4.320 0.001 0.000 0.203 257 K C 0.610 177.263 176.600 0.090 0.000 1.052 257 K CA 0.774 57.190 56.287 0.215 0.000 0.952 257 K CB -0.041 32.542 32.500 0.138 0.000 0.729 257 K HN 0.541 nan 8.250 nan 0.000 0.446 258 K N 0.791 121.232 120.400 0.068 0.000 2.249 258 K HA 0.208 4.529 4.320 0.001 0.000 0.280 258 K C -0.968 175.647 176.600 0.025 0.000 1.033 258 K CA -0.412 55.891 56.287 0.026 0.000 0.946 258 K CB 1.200 33.701 32.500 0.002 0.000 1.005 258 K HN 0.184 nan 8.250 nan 0.000 0.469 259 A N 2.193 125.020 122.820 0.011 0.000 2.332 259 A HA 0.486 4.807 4.320 0.001 0.000 0.258 259 A C 0.994 178.577 177.584 -0.002 0.000 1.087 259 A CA 0.357 52.399 52.037 0.008 0.000 0.802 259 A CB 0.117 19.119 19.000 0.003 0.000 1.042 259 A HN 1.040 nan 8.150 nan 0.000 0.489 260 G N -0.445 108.352 108.800 -0.004 0.000 2.179 260 G HA2 -0.163 3.797 3.960 0.001 0.000 0.260 260 G HA3 -0.163 3.797 3.960 0.001 0.000 0.260 260 G C 0.157 175.045 174.900 -0.019 0.000 0.977 260 G CA 0.226 45.319 45.100 -0.012 0.000 0.641 260 G HN 1.381 nan 8.290 nan 0.000 0.533 261 V N 1.186 121.090 119.914 -0.017 0.000 2.461 261 V HA 0.476 4.597 4.120 0.001 0.000 0.275 261 V C 0.071 176.142 176.094 -0.038 0.000 1.047 261 V CA -0.154 62.130 62.300 -0.026 0.000 0.955 261 V CB 1.722 33.534 31.823 -0.019 0.000 0.988 261 V HN 0.319 nan 8.190 nan 0.000 0.471 262 D N 3.889 124.256 120.400 -0.054 0.000 2.467 262 D HA 0.222 4.863 4.640 0.001 0.000 0.220 262 D C 0.888 177.121 176.300 -0.112 0.000 1.103 262 D CA -0.403 53.546 54.000 -0.086 0.000 0.886 262 D CB 1.569 42.322 40.800 -0.079 0.000 1.025 262 D HN 0.349 nan 8.370 nan 0.000 0.514 263 V N 1.849 121.677 119.914 -0.144 0.000 3.141 263 V HA -0.096 4.025 4.120 0.001 0.000 0.265 263 V C 1.884 177.796 176.094 -0.302 0.000 1.126 263 V CA 1.772 63.992 62.300 -0.133 0.000 1.141 263 V CB -1.306 30.464 31.823 -0.089 0.000 0.743 263 V HN 0.613 nan 8.190 nan 0.000 0.492 264 T N -2.509 111.699 114.554 -0.577 0.000 3.007 264 T HA 0.024 4.375 4.350 0.001 0.000 0.270 264 T C 0.761 175.384 174.700 -0.127 0.000 1.107 264 T CA 0.517 62.136 62.100 -0.800 0.000 1.118 264 T CB -0.277 68.259 68.868 -0.553 0.000 0.889 264 T HN 0.489 nan 8.240 nan 0.000 0.506 265 K N 2.352 122.693 120.400 -0.098 0.000 2.292 265 K HA 0.470 4.791 4.320 0.001 0.000 0.257 265 K C -3.163 173.297 176.600 -0.233 0.000 0.940 265 K CA -2.993 53.234 56.287 -0.100 0.000 0.811 265 K CB 1.562 34.015 32.500 -0.079 0.000 1.120 265 K HN 0.045 nan 8.250 nan 0.000 0.428 266 P HA -0.006 nan 4.420 nan 0.000 0.263 266 P C 0.778 177.980 177.300 -0.164 0.000 1.195 266 P CA -0.290 62.532 63.100 -0.464 0.000 0.762 266 P CB 0.476 31.940 31.700 -0.393 0.000 0.799 267 L N 4.462 125.639 121.223 -0.078 0.000 2.056 267 L HA -0.034 4.307 4.340 0.001 0.000 0.207 267 L C 0.652 177.516 176.870 -0.010 0.000 1.078 267 L CA 1.755 56.577 54.840 -0.030 0.000 0.749 267 L CB -0.176 41.881 42.059 -0.004 0.000 0.901 267 L HN 0.269 nan 8.230 nan 0.000 0.433 268 R N 0.222 120.735 120.500 0.021 0.000 2.412 268 R HA 0.364 4.705 4.340 0.001 0.000 0.304 268 R C -2.377 173.946 176.300 0.038 0.000 1.066 268 R CA -1.989 54.133 56.100 0.037 0.000 0.923 268 R CB 0.776 31.126 30.300 0.083 0.000 1.156 268 R HN 0.011 nan 8.270 nan 0.000 0.513 269 P HA -0.110 nan 4.420 nan 0.000 0.262 269 P C 0.905 178.198 177.300 -0.010 0.000 1.182 269 P CA 0.070 63.161 63.100 -0.015 0.000 0.761 269 P CB 0.890 32.562 31.700 -0.047 0.000 0.795 270 V N 3.166 123.094 119.914 0.023 0.000 2.759 270 V HA -0.213 3.908 4.120 0.001 0.000 0.256 270 V C 1.599 177.559 176.094 -0.224 0.000 1.080 270 V CA 1.879 64.129 62.300 -0.082 0.000 1.101 270 V CB -0.870 30.990 31.823 0.063 0.000 0.698 270 V HN 0.475 nan 8.190 nan 0.000 0.477 271 E N 0.438 120.553 120.200 -0.143 0.000 2.267 271 E HA -0.108 4.243 4.350 0.001 0.000 0.197 271 E C 0.777 177.286 176.600 -0.152 0.000 0.998 271 E CA 0.968 57.281 56.400 -0.145 0.000 0.830 271 E CB -0.212 29.428 29.700 -0.100 0.000 0.751 271 E HN 0.695 nan 8.360 nan 0.000 0.491 275 F N 0.216 120.132 119.950 -0.057 0.000 2.797 275 F HA 0.739 5.266 4.527 0.001 0.000 0.302 275 F C 1.754 177.515 175.800 -0.065 0.000 1.130 275 F CA 0.014 57.981 58.000 -0.055 0.000 1.387 275 F CB -0.809 38.155 39.000 -0.060 0.000 1.107 275 F HN -0.004 nan 8.300 nan 0.000 0.577 276 A N 1.562 124.175 122.820 -0.346 0.000 1.917 276 A HA -0.175 4.146 4.320 0.001 0.000 0.219 276 A C 2.242 179.797 177.584 -0.048 0.000 1.182 276 A CA 1.522 53.421 52.037 -0.230 0.000 0.633 276 A CB -0.516 18.332 19.000 -0.252 0.000 0.819 276 A HN 0.292 nan 8.150 nan 0.000 0.448 277 K N 0.049 120.428 120.400 -0.036 0.000 2.439 277 K HA -0.046 4.275 4.320 0.001 0.000 0.197 277 K C 0.654 177.266 176.600 0.019 0.000 1.041 277 K CA 0.828 57.108 56.287 -0.012 0.000 0.970 277 K CB -0.198 32.290 32.500 -0.020 0.000 0.773 277 K HN 0.523 nan 8.250 nan 0.000 0.479 278 D N 0.672 121.110 120.400 0.063 0.000 2.323 278 D HA 0.001 4.641 4.640 0.001 0.000 0.209 278 D C 0.758 177.107 176.300 0.082 0.000 0.973 278 D CA 0.248 54.293 54.000 0.075 0.000 0.874 278 D CB 0.296 41.165 40.800 0.114 0.000 0.930 278 D HN 0.126 nan 8.370 nan 0.000 0.521 279 L N 1.090 122.384 121.223 0.119 0.000 2.416 279 L HA 0.122 4.462 4.340 0.001 0.000 0.272 279 L C 1.489 178.406 176.870 0.078 0.000 1.161 279 L CA 0.074 55.007 54.840 0.155 0.000 0.845 279 L CB 0.917 43.106 42.059 0.217 0.000 1.119 279 L HN -0.295 nan 8.230 nan 0.000 0.464 280 K N 1.890 122.314 120.400 0.040 0.000 2.352 280 K HA -0.009 4.312 4.320 0.001 0.000 0.194 280 K C 0.541 177.222 176.600 0.135 0.000 1.038 280 K CA 0.571 56.761 56.287 -0.162 0.000 1.023 280 K CB 0.503 32.487 32.500 -0.859 0.000 0.840 280 K HN 0.551 nan 8.250 nan 0.000 0.519 281 Y N -0.902 119.560 120.300 0.271 0.000 2.817 281 Y HA 0.141 4.692 4.550 0.001 0.000 0.257 281 Y C -0.141 175.912 175.900 0.254 0.000 1.055 281 Y CA -0.672 57.639 58.100 0.353 0.000 1.319 281 Y CB 0.425 39.176 38.460 0.486 0.000 1.481 281 Y HN -0.108 nan 8.280 nan 0.000 0.471 282 Y N 3.701 124.240 120.300 0.398 0.000 2.377 282 Y HA 0.386 4.937 4.550 0.001 0.000 0.330 282 Y C -0.585 175.381 175.900 0.111 0.000 1.108 282 Y CA 0.013 58.283 58.100 0.283 0.000 1.308 282 Y CB 0.258 38.946 38.460 0.379 0.000 1.216 282 Y HN 0.440 nan 8.280 nan 0.000 0.518 283 D N 0.809 120.846 120.400 -0.604 0.000 2.759 283 D HA 0.226 4.867 4.640 0.001 0.000 0.321 283 D C 0.054 175.938 176.300 -0.694 0.000 1.267 283 D CA -0.602 53.068 54.000 -0.549 0.000 0.933 283 D CB 0.856 41.518 40.800 -0.231 0.000 1.431 283 D HN 0.327 nan 8.370 nan 0.000 0.504 284 S N -0.983 114.511 115.700 -0.343 0.000 2.402 284 S HA -0.044 4.427 4.470 0.001 0.000 0.229 284 S C 0.776 175.311 174.600 -0.109 0.000 1.021 284 S CA 0.704 58.785 58.200 -0.198 0.000 0.974 284 S CB -0.348 62.780 63.200 -0.121 0.000 0.800 284 S HN 0.343 nan 8.310 nan 0.000 0.484 288 K N 1.017 121.649 120.400 0.388 0.000 2.026 288 K HA -0.002 4.319 4.320 0.001 0.000 0.208 288 K C 2.061 178.812 176.600 0.251 0.000 1.048 288 K CA 1.271 57.745 56.287 0.312 0.000 0.929 288 K CB -0.126 32.462 32.500 0.147 0.000 0.713 288 K HN 0.327 nan 8.250 nan 0.000 0.439 289 A N 1.572 124.481 122.820 0.148 0.000 1.972 289 A HA -0.183 4.138 4.320 0.001 0.000 0.219 289 A C 2.164 179.793 177.584 0.075 0.000 1.169 289 A CA 2.093 54.190 52.037 0.100 0.000 0.635 289 A CB -0.664 18.376 19.000 0.066 0.000 0.810 289 A HN 0.422 nan 8.150 nan 0.000 0.446 290 S N -1.166 114.551 115.700 0.027 0.000 2.442 290 S HA -0.069 4.402 4.470 0.001 0.000 0.236 290 S C 1.280 175.692 174.600 -0.313 0.000 1.007 290 S CA 1.158 59.246 58.200 -0.186 0.000 0.965 290 S CB -0.666 62.324 63.200 -0.351 0.000 0.773 290 S HN 0.425 nan 8.310 nan 0.000 0.504 291 F N 1.986 121.931 119.950 -0.008 0.000 2.765 291 F HA 0.516 5.043 4.527 0.001 0.000 0.302 291 F C 1.333 177.134 175.800 0.001 0.000 1.111 291 F CA -0.238 57.760 58.000 -0.003 0.000 1.359 291 F CB -0.096 38.910 39.000 0.010 0.000 1.097 291 F HN 0.206 nan 8.300 nan 0.000 0.577 292 A N 2.096 124.993 122.820 0.130 0.000 2.376 292 A HA 0.530 4.850 4.320 0.001 0.000 0.298 292 A C -0.165 177.423 177.584 0.007 0.000 1.271 292 A CA -0.236 51.842 52.037 0.067 0.000 0.926 292 A CB -0.403 18.635 19.000 0.064 0.000 1.141 292 A HN 0.262 nan 8.150 nan 0.000 0.539 293 L N 3.443 124.645 121.223 -0.035 0.000 2.360 293 L HA 0.414 4.754 4.340 0.001 0.000 0.271 293 L C -1.916 174.844 176.870 -0.183 0.000 1.057 293 L CA -2.129 52.630 54.840 -0.135 0.000 0.803 293 L CB 1.059 42.999 42.059 -0.198 0.000 1.207 293 L HN 0.440 nan 8.230 nan 0.000 0.445 294 P HA 0.085 nan 4.420 nan 0.000 0.269 294 P C 0.325 177.436 177.300 -0.315 0.000 1.211 294 P CA -0.240 62.691 63.100 -0.282 0.000 0.781 294 P CB 0.515 31.939 31.700 -0.460 0.000 0.877 295 R N 1.069 121.507 120.500 -0.103 0.000 2.105 295 R HA -0.138 4.202 4.340 0.001 0.000 0.239 295 R C 2.056 178.341 176.300 -0.025 0.000 1.135 295 R CA 1.674 57.753 56.100 -0.036 0.000 0.967 295 R CB -0.861 29.468 30.300 0.048 0.000 0.861 295 R HN 0.624 nan 8.270 nan 0.000 0.442 296 F N -0.468 119.463 119.950 -0.032 0.000 2.451 296 F HA 0.122 4.650 4.527 0.001 0.000 0.299 296 F C 1.589 177.384 175.800 -0.008 0.000 1.101 296 F CA 0.776 58.761 58.000 -0.026 0.000 1.436 296 F CB -0.079 38.878 39.000 -0.072 0.000 1.074 296 F HN -0.152 nan 8.300 nan 0.000 0.553 297 A N 1.016 123.401 122.820 -0.725 0.000 2.508 297 A HA 0.251 4.571 4.320 0.001 0.000 0.257 297 A C 2.125 179.384 177.584 -0.543 0.000 1.226 297 A CA -0.067 51.547 52.037 -0.703 0.000 0.947 297 A CB -0.572 17.801 19.000 -1.044 0.000 1.079 297 A HN 0.489 nan 8.150 nan 0.000 0.531 298 R N 0.613 120.944 120.500 -0.281 0.000 2.148 298 R HA -0.164 4.176 4.340 0.001 0.000 0.227 298 R C 1.745 177.961 176.300 -0.140 0.000 1.103 298 R CA 1.564 57.559 56.100 -0.174 0.000 0.983 298 R CB -0.968 29.291 30.300 -0.069 0.000 0.874 298 R HN 0.704 nan 8.270 nan 0.000 0.451 299 H N 0.945 119.957 119.070 -0.097 0.000 2.489 299 H HA -0.025 4.532 4.556 0.001 0.000 0.293 299 H C 1.807 177.095 175.328 -0.066 0.000 1.066 299 H CA 1.184 57.194 56.048 -0.064 0.000 1.305 299 H CB -0.403 29.328 29.762 -0.052 0.000 1.386 299 H HN 0.308 nan 8.280 nan 0.000 0.551 300 I N 1.328 121.566 120.570 -0.552 0.000 2.226 300 I HA -0.251 3.920 4.170 0.001 0.000 0.245 300 I C 1.295 177.335 176.117 -0.130 0.000 1.100 300 I CA 1.339 62.427 61.300 -0.353 0.000 1.374 300 I CB -0.204 37.505 38.000 -0.484 0.000 1.057 300 I HN 0.182 nan 8.210 nan 0.000 0.413 301 N N 0.235 118.880 118.700 -0.092 0.000 2.236 301 N HA 0.064 4.805 4.740 0.001 0.000 0.196 301 N C -0.235 175.276 175.510 0.001 0.000 1.114 301 N CA 0.041 53.091 53.050 -0.000 0.000 0.859 301 N CB -0.082 38.436 38.487 0.051 0.000 0.982 301 N HN 0.237 nan 8.380 nan 0.000 0.493 302 N N 0.000 118.696 118.700 -0.007 0.000 1.763 302 N HA 0.000 4.741 4.740 0.001 0.000 0.220 302 N CA 0.000 53.057 53.050 0.012 0.000 0.885 302 N CB 0.000 38.496 38.487 0.015 0.000 1.341 302 N HN 0.000 nan 8.380 nan 0.000 0.667