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 3l0d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSVRVAINGF GRIGRNILRA IIESGRQDIE VVALNDLGSV ETNAHLLRYD DATA SEQUENCE SVHGCFPGTV QVVGDAIDIX XXLIKVFAER DPAQLPWKAL DIDIALECTG DATA SEQUENCE IFTARDKASA HLDAGAKRVL VSAPSEGADL TVVYGVNHQF LSKEHHVISN DATA SEQUENCE ASCTTNCLAP VAQVLHNTVG IEKGFMTTIH SYTGDQPVLD TMHRDLYRAR DATA SEQUENCE AAALSMIPTS TGAAKAVGLV LPELKGLLDG VSIRVPTPNV SVVDLTFTAK DATA SEQUENCE RSTTIEEINT AIRTAAQGSL KGILDYTDEK LVSCDFNHNP HSAIFHNDQT DATA SEQUENCE KVIDGQLCRV LVWYDNEWGF SNRMCDTAVA FAKTI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.018 0.000 1.302 2 S N 1.688 117.369 115.700 -0.031 0.000 2.457 2 S HA 0.533 5.009 4.470 0.009 0.000 0.289 2 S C -0.555 174.016 174.600 -0.048 0.000 1.163 2 S CA -0.324 57.853 58.200 -0.038 0.000 1.078 2 S CB 1.110 64.290 63.200 -0.033 0.000 0.987 2 S HN 0.183 nan 8.310 nan 0.000 0.482 3 V N 7.179 127.058 119.914 -0.058 0.000 2.406 3 V HA 0.524 4.650 4.120 0.009 0.000 0.272 3 V C -0.165 175.877 176.094 -0.086 0.000 1.043 3 V CA -0.598 61.657 62.300 -0.075 0.000 0.915 3 V CB 0.682 32.459 31.823 -0.077 0.000 0.988 3 V HN 0.875 nan 8.190 nan 0.000 0.466 4 R N 5.480 125.921 120.500 -0.098 0.000 2.248 4 R HA 0.465 4.811 4.340 0.009 0.000 0.337 4 R C -0.232 175.971 176.300 -0.163 0.000 1.085 4 R CA -0.168 55.864 56.100 -0.113 0.000 0.934 4 R CB 1.092 31.331 30.300 -0.103 0.000 1.034 4 R HN 0.829 nan 8.270 nan 0.000 0.465 5 V N -0.142 119.675 119.914 -0.161 0.000 2.850 5 V HA 0.919 5.045 4.120 0.009 0.000 0.315 5 V C -0.162 175.770 176.094 -0.271 0.000 1.064 5 V CA -1.010 61.163 62.300 -0.211 0.000 0.979 5 V CB 1.869 33.602 31.823 -0.150 0.000 1.039 5 V HN 0.708 nan 8.190 nan 0.000 0.452 6 A N 4.190 126.769 122.820 -0.402 0.000 2.343 6 A HA 0.845 5.170 4.320 0.009 0.000 0.316 6 A C -0.606 176.846 177.584 -0.220 0.000 1.104 6 A CA -0.765 51.016 52.037 -0.427 0.000 0.768 6 A CB 1.016 19.376 19.000 -1.066 0.000 1.213 6 A HN 0.908 nan 8.150 nan 0.000 0.456 7 I N 2.440 122.990 120.570 -0.033 0.000 2.297 7 I HA 0.154 4.330 4.170 0.009 0.000 0.291 7 I C -0.010 176.227 176.117 0.200 0.000 1.033 7 I CA -0.386 60.968 61.300 0.090 0.000 1.253 7 I CB 1.051 39.169 38.000 0.197 0.000 1.396 7 I HN 0.658 nan 8.210 nan 0.000 0.476 8 N N 5.200 124.029 118.700 0.215 0.000 2.426 8 N HA 0.526 5.271 4.740 0.009 0.000 0.257 8 N C -0.183 175.516 175.510 0.314 0.000 1.002 8 N CA 0.281 53.533 53.050 0.337 0.000 0.942 8 N CB 1.082 39.837 38.487 0.446 0.000 1.112 8 N HN 0.823 nan 8.380 nan 0.000 0.499 9 G N 3.013 112.007 108.800 0.323 0.000 3.405 9 G HA2 -0.211 3.755 3.960 0.009 0.000 0.676 9 G HA3 -0.211 3.755 3.960 0.009 0.000 0.676 9 G C -0.694 174.411 174.900 0.341 0.000 1.039 9 G CA -0.738 44.543 45.100 0.302 0.000 0.855 9 G HN 0.515 nan 8.290 nan 0.000 0.443 10 F N 3.967 124.004 119.950 0.144 0.000 2.894 10 F HA 0.539 5.071 4.527 0.009 0.000 0.310 10 F C 1.148 177.022 175.800 0.123 0.000 1.204 10 F CA -0.219 57.857 58.000 0.126 0.000 1.290 10 F CB -0.046 39.023 39.000 0.114 0.000 1.317 10 F HN 0.658 nan 8.300 nan 0.000 0.545 11 G N 0.875 109.711 108.800 0.059 0.000 2.606 11 G HA2 0.211 4.177 3.960 0.009 0.000 0.262 11 G HA3 0.211 4.177 3.960 0.009 0.000 0.262 11 G C 1.040 175.925 174.900 -0.026 0.000 1.394 11 G CA -0.573 44.545 45.100 0.031 0.000 1.044 11 G HN 0.224 nan 8.290 nan 0.000 0.553 12 R N -1.079 119.444 120.500 0.038 0.000 2.132 12 R HA -0.123 4.223 4.340 0.009 0.000 0.233 12 R C 2.437 178.767 176.300 0.050 0.000 1.125 12 R CA 1.388 57.523 56.100 0.058 0.000 0.914 12 R CB -0.657 29.714 30.300 0.118 0.000 0.845 12 R HN 0.345 nan 8.270 nan 0.000 0.431 13 I N 0.414 121.041 120.570 0.094 0.000 2.208 13 I HA -0.186 3.990 4.170 0.009 0.000 0.245 13 I C 2.501 178.663 176.117 0.074 0.000 1.097 13 I CA 1.719 63.093 61.300 0.124 0.000 1.363 13 I CB -1.623 36.497 38.000 0.201 0.000 1.051 13 I HN 0.374 nan 8.210 nan 0.000 0.413 14 G N 0.592 109.427 108.800 0.058 0.000 2.418 14 G HA2 -0.237 3.729 3.960 0.009 0.000 0.217 14 G HA3 -0.237 3.729 3.960 0.009 0.000 0.217 14 G C 1.861 176.734 174.900 -0.044 0.000 1.158 14 G CA 0.290 45.438 45.100 0.081 0.000 0.771 14 G HN 0.340 nan 8.290 nan 0.000 0.545 15 R N 0.205 120.511 120.500 -0.324 0.000 2.115 15 R HA 0.021 4.366 4.340 0.009 0.000 0.226 15 R C 2.177 178.449 176.300 -0.048 0.000 1.100 15 R CA 0.934 56.759 56.100 -0.458 0.000 0.980 15 R CB -0.197 29.758 30.300 -0.575 0.000 0.875 15 R HN 0.298 nan 8.270 nan 0.000 0.445 16 N N 1.000 119.701 118.700 0.001 0.000 2.300 16 N HA -0.060 4.685 4.740 0.009 0.000 0.179 16 N C 1.899 177.395 175.510 -0.024 0.000 1.016 16 N CA 0.879 53.969 53.050 0.067 0.000 0.876 16 N CB -0.040 38.495 38.487 0.079 0.000 0.979 16 N HN 0.176 nan 8.380 nan 0.000 0.432 17 I N 0.902 121.454 120.570 -0.030 0.000 2.151 17 I HA -0.276 3.900 4.170 0.009 0.000 0.243 17 I C 2.267 178.382 176.117 -0.004 0.000 1.080 17 I CA 0.884 62.145 61.300 -0.065 0.000 1.339 17 I CB -0.194 37.795 38.000 -0.018 0.000 1.039 17 I HN 0.062 nan 8.210 nan 0.000 0.409 18 L N 0.872 122.167 121.223 0.119 0.000 1.994 18 L HA -0.182 4.163 4.340 0.009 0.000 0.208 18 L C 2.618 179.609 176.870 0.201 0.000 1.071 18 L CA 1.804 56.770 54.840 0.210 0.000 0.745 18 L CB -0.693 41.597 42.059 0.385 0.000 0.892 18 L HN 0.082 nan 8.230 nan 0.000 0.431 19 R N -0.459 120.183 120.500 0.236 0.000 2.091 19 R HA -0.165 4.181 4.340 0.009 0.000 0.238 19 R C 2.246 178.660 176.300 0.189 0.000 1.136 19 R CA 1.433 57.652 56.100 0.199 0.000 0.959 19 R CB -0.794 29.679 30.300 0.288 0.000 0.856 19 R HN 0.542 nan 8.270 nan 0.000 0.437 20 A N 1.286 124.104 122.820 -0.004 0.000 1.902 20 A HA -0.163 4.162 4.320 0.009 0.000 0.217 20 A C 2.179 179.683 177.584 -0.134 0.000 1.181 20 A CA 1.346 53.203 52.037 -0.300 0.000 0.623 20 A CB -0.530 18.013 19.000 -0.762 0.000 0.818 20 A HN 0.194 nan 8.150 nan 0.000 0.443 21 I N -0.721 119.795 120.570 -0.090 0.000 2.127 21 I HA -0.295 3.880 4.170 0.009 0.000 0.241 21 I C 2.298 178.406 176.117 -0.015 0.000 1.075 21 I CA 1.601 62.869 61.300 -0.054 0.000 1.334 21 I CB -0.386 37.600 38.000 -0.023 0.000 1.040 21 I HN 0.269 nan 8.210 nan 0.000 0.405 22 I N 0.452 121.032 120.570 0.015 0.000 2.163 22 I HA -0.253 3.922 4.170 0.009 0.000 0.240 22 I C 2.506 178.610 176.117 -0.022 0.000 1.081 22 I CA 1.551 62.850 61.300 -0.002 0.000 1.353 22 I CB -0.457 37.532 38.000 -0.019 0.000 1.054 22 I HN 0.157 nan 8.210 nan 0.000 0.407 23 E N 0.362 120.561 120.200 -0.003 0.000 2.049 23 E HA -0.275 4.081 4.350 0.009 0.000 0.198 23 E C 2.271 178.897 176.600 0.043 0.000 1.007 23 E CA 2.035 58.462 56.400 0.046 0.000 0.809 23 E CB -0.243 29.574 29.700 0.196 0.000 0.749 23 E HN 0.573 nan 8.360 nan 0.000 0.450 24 S N -0.686 115.031 115.700 0.028 0.000 2.469 24 S HA -0.052 4.424 4.470 0.009 0.000 0.238 24 S C 1.751 176.341 174.600 -0.016 0.000 0.998 24 S CA 0.918 59.115 58.200 -0.006 0.000 0.957 24 S CB -0.113 63.049 63.200 -0.062 0.000 0.764 24 S HN 0.487 nan 8.310 nan 0.000 0.514 25 G N 2.233 111.025 108.800 -0.014 0.000 2.189 25 G HA2 -0.375 3.590 3.960 0.009 0.000 0.267 25 G HA3 -0.375 3.590 3.960 0.009 0.000 0.267 25 G C 0.180 175.066 174.900 -0.023 0.000 0.975 25 G CA 0.256 45.348 45.100 -0.014 0.000 0.644 25 G HN 1.036 nan 8.290 nan 0.000 0.537 26 R N -0.346 120.131 120.500 -0.038 0.000 2.698 26 R HA 0.368 4.714 4.340 0.009 0.000 0.266 26 R C 0.330 176.608 176.300 -0.037 0.000 1.026 26 R CA 0.326 56.397 56.100 -0.047 0.000 1.102 26 R CB 0.435 30.691 30.300 -0.075 0.000 0.978 26 R HN 0.183 nan 8.270 nan 0.000 0.436 27 Q N 1.214 120.993 119.800 -0.035 0.000 2.139 27 Q HA 0.021 4.366 4.340 0.009 0.000 0.219 27 Q C -0.344 175.637 176.000 -0.033 0.000 0.805 27 Q CA 0.187 55.974 55.803 -0.027 0.000 1.024 27 Q CB 0.984 29.710 28.738 -0.020 0.000 1.163 27 Q HN 0.811 nan 8.270 nan 0.000 0.485 28 D N -0.437 119.936 120.400 -0.044 0.000 2.349 28 D HA 0.086 4.731 4.640 0.009 0.000 0.214 28 D C 0.465 176.732 176.300 -0.055 0.000 1.063 28 D CA 0.078 54.050 54.000 -0.047 0.000 0.847 28 D CB 0.602 41.371 40.800 -0.052 0.000 0.933 28 D HN 0.134 nan 8.370 nan 0.000 0.513 29 I N 0.534 121.070 120.570 -0.056 0.000 2.478 29 I HA 0.253 4.429 4.170 0.009 0.000 0.287 29 I C -0.422 175.667 176.117 -0.046 0.000 1.042 29 I CA -0.802 60.462 61.300 -0.061 0.000 1.067 29 I CB 2.471 40.427 38.000 -0.074 0.000 1.233 29 I HN -0.196 nan 8.210 nan 0.000 0.431 30 E N 5.441 125.612 120.200 -0.048 0.000 2.109 30 E HA 0.335 4.691 4.350 0.009 0.000 0.278 30 E C -1.089 175.482 176.600 -0.047 0.000 0.954 30 E CA -0.612 55.765 56.400 -0.038 0.000 0.779 30 E CB 2.292 31.970 29.700 -0.037 0.000 1.093 30 E HN 0.318 nan 8.360 nan 0.000 0.401 31 V N 5.947 125.844 119.914 -0.028 0.000 2.356 31 V HA 0.005 4.131 4.120 0.009 0.000 0.258 31 V C 1.141 177.219 176.094 -0.027 0.000 1.065 31 V CA 0.031 62.314 62.300 -0.029 0.000 0.935 31 V CB 0.894 32.721 31.823 0.007 0.000 1.061 31 V HN 0.610 nan 8.190 nan 0.000 0.484 32 V N 4.091 123.978 119.914 -0.046 0.000 2.500 32 V HA 0.285 4.411 4.120 0.009 0.000 0.243 32 V C 0.988 177.105 176.094 0.038 0.000 1.039 32 V CA 1.570 63.861 62.300 -0.016 0.000 1.053 32 V CB 0.203 32.001 31.823 -0.041 0.000 0.695 32 V HN 0.872 nan 8.190 nan 0.000 0.463 33 A N 0.041 122.880 122.820 0.031 0.000 2.594 33 A HA 0.833 5.159 4.320 0.009 0.000 0.291 33 A C -1.581 176.074 177.584 0.118 0.000 1.105 33 A CA -0.542 51.599 52.037 0.173 0.000 0.694 33 A CB 1.873 21.177 19.000 0.506 0.000 1.291 33 A HN 0.352 nan 8.150 nan 0.000 0.410 34 L N -0.941 120.379 121.223 0.161 0.000 2.393 34 L HA 0.931 5.277 4.340 0.009 0.000 0.260 34 L C -0.851 176.180 176.870 0.269 0.000 1.002 34 L CA -0.683 54.225 54.840 0.113 0.000 0.818 34 L CB 2.051 43.970 42.059 -0.234 0.000 1.369 34 L HN 0.658 nan 8.230 nan 0.000 0.412 35 N N 0.473 119.355 118.700 0.304 0.000 2.238 35 N HA 0.732 5.477 4.740 0.009 0.000 0.302 35 N C -1.980 173.683 175.510 0.255 0.000 1.072 35 N CA -0.270 52.967 53.050 0.312 0.000 0.792 35 N CB 1.774 40.468 38.487 0.345 0.000 1.425 35 N HN 0.919 nan 8.380 nan 0.000 0.478 36 D N 2.830 123.357 120.400 0.211 0.000 2.738 36 D HA 0.103 4.749 4.640 0.009 0.000 0.229 36 D C -0.566 175.825 176.300 0.152 0.000 1.200 36 D CA -0.316 53.803 54.000 0.199 0.000 0.746 36 D CB 1.071 42.010 40.800 0.232 0.000 1.597 36 D HN 0.515 nan 8.370 nan 0.000 0.471 37 L N 1.758 123.064 121.223 0.139 0.000 2.592 37 L HA 0.284 4.629 4.340 0.009 0.000 0.227 37 L C 1.570 178.494 176.870 0.089 0.000 1.127 37 L CA 0.346 55.249 54.840 0.106 0.000 0.884 37 L CB 0.262 42.380 42.059 0.098 0.000 1.065 37 L HN 0.329 nan 8.230 nan 0.000 0.457 38 G N -0.966 107.896 108.800 0.102 0.000 2.543 38 G HA2 0.280 4.246 3.960 0.009 0.000 0.290 38 G HA3 0.280 4.246 3.960 0.009 0.000 0.290 38 G C -0.189 174.759 174.900 0.080 0.000 1.310 38 G CA -0.419 44.735 45.100 0.090 0.000 1.025 38 G HN 0.132 nan 8.290 nan 0.000 0.502 39 S N -1.067 114.675 115.700 0.070 0.000 2.560 39 S HA 0.053 4.528 4.470 0.009 0.000 0.284 39 S C 1.601 176.237 174.600 0.060 0.000 1.327 39 S CA -0.722 57.511 58.200 0.054 0.000 1.055 39 S CB 1.663 64.891 63.200 0.047 0.000 0.868 39 S HN 0.380 nan 8.310 nan 0.000 0.506 40 V N 1.492 121.426 119.914 0.033 0.000 2.490 40 V HA -0.139 3.987 4.120 0.009 0.000 0.250 40 V C 2.481 178.598 176.094 0.039 0.000 1.061 40 V CA 2.041 64.352 62.300 0.018 0.000 1.064 40 V CB -0.799 31.013 31.823 -0.019 0.000 0.670 40 V HN 0.821 nan 8.190 nan 0.000 0.461 41 E N 0.627 120.853 120.200 0.043 0.000 2.046 41 E HA -0.130 4.226 4.350 0.009 0.000 0.190 41 E C 2.310 178.969 176.600 0.099 0.000 0.982 41 E CA 1.786 58.219 56.400 0.055 0.000 0.800 41 E CB -0.555 29.165 29.700 0.034 0.000 0.756 41 E HN 0.558 nan 8.360 nan 0.000 0.449 42 T N 1.436 116.047 114.554 0.096 0.000 2.720 42 T HA -0.137 4.218 4.350 0.009 0.000 0.268 42 T C 1.534 176.352 174.700 0.198 0.000 1.037 42 T CA 1.351 63.533 62.100 0.136 0.000 1.144 42 T CB -0.379 68.550 68.868 0.101 0.000 0.864 42 T HN 0.146 nan 8.240 nan 0.000 0.444 43 N N 1.577 120.389 118.700 0.186 0.000 2.069 43 N HA -0.066 4.679 4.740 0.009 0.000 0.191 43 N C 2.174 177.850 175.510 0.276 0.000 1.031 43 N CA 1.514 54.729 53.050 0.274 0.000 0.852 43 N CB -0.714 37.947 38.487 0.291 0.000 1.018 43 N HN 0.448 nan 8.380 nan 0.000 0.423 44 A N 0.222 123.144 122.820 0.169 0.000 1.978 44 A HA -0.213 4.113 4.320 0.009 0.000 0.220 44 A C 2.068 179.713 177.584 0.101 0.000 1.170 44 A CA 1.918 54.013 52.037 0.096 0.000 0.636 44 A CB -0.885 18.138 19.000 0.039 0.000 0.810 44 A HN 0.530 nan 8.150 nan 0.000 0.448 45 H N -0.547 118.576 119.070 0.089 0.000 2.428 45 H HA 0.110 4.672 4.556 0.010 0.000 0.296 45 H C 1.598 177.021 175.328 0.159 0.000 1.062 45 H CA 1.619 57.749 56.048 0.136 0.000 1.350 45 H CB -0.154 29.698 29.762 0.151 0.000 1.403 45 H HN 0.376 nan 8.280 nan 0.000 0.533 46 L N -0.469 120.832 121.223 0.130 0.000 2.313 46 L HA -0.043 4.302 4.340 0.009 0.000 0.214 46 L C 2.045 178.922 176.870 0.011 0.000 1.119 46 L CA 0.197 55.082 54.840 0.075 0.000 0.809 46 L CB -0.118 42.015 42.059 0.123 0.000 0.933 46 L HN 0.298 nan 8.230 nan 0.000 0.449 47 L N -0.128 121.102 121.223 0.011 0.000 2.072 47 L HA -0.116 4.230 4.340 0.009 0.000 0.205 47 L C 2.638 179.465 176.870 -0.072 0.000 1.079 47 L CA 1.633 56.463 54.840 -0.016 0.000 0.752 47 L CB -0.448 41.608 42.059 -0.004 0.000 0.906 47 L HN 0.064 nan 8.230 nan 0.000 0.436 48 R N -1.851 118.504 120.500 -0.243 0.000 2.073 48 R HA -0.096 4.250 4.340 0.009 0.000 0.234 48 R C -0.264 175.644 176.300 -0.654 0.000 1.134 48 R CA 1.262 57.044 56.100 -0.530 0.000 0.952 48 R CB -0.080 29.718 30.300 -0.836 0.000 0.850 48 R HN 0.254 nan 8.270 nan 0.000 0.433 49 Y N -0.618 119.620 120.300 -0.103 0.000 2.338 49 Y HA 0.315 4.871 4.550 0.010 0.000 0.333 49 Y C -1.062 174.813 175.900 -0.040 0.000 0.968 49 Y CA -1.556 56.491 58.100 -0.089 0.000 1.123 49 Y CB 1.788 40.136 38.460 -0.187 0.000 1.165 49 Y HN -0.095 nan 8.280 nan 0.000 0.452 50 D N 0.039 120.526 120.400 0.145 0.000 2.787 50 D HA 0.416 5.062 4.640 0.009 0.000 0.246 50 D C 0.042 176.388 176.300 0.077 0.000 1.150 50 D CA -0.367 53.705 54.000 0.119 0.000 0.864 50 D CB 1.772 42.664 40.800 0.154 0.000 1.481 50 D HN 0.387 nan 8.370 nan 0.000 0.509 51 S N 1.287 117.023 115.700 0.060 0.000 2.453 51 S HA -0.042 4.434 4.470 0.009 0.000 0.231 51 S C 1.627 176.202 174.600 -0.042 0.000 1.005 51 S CA 0.267 58.479 58.200 0.021 0.000 0.949 51 S CB 0.203 63.426 63.200 0.039 0.000 0.774 51 S HN 0.441 nan 8.310 nan 0.000 0.510 52 V N 0.635 120.497 119.914 -0.087 0.000 2.581 52 V HA 0.046 4.171 4.120 0.009 0.000 0.240 52 V C 1.577 177.425 176.094 -0.410 0.000 1.054 52 V CA 0.912 63.041 62.300 -0.284 0.000 1.076 52 V CB -0.362 31.209 31.823 -0.422 0.000 0.748 52 V HN 0.507 nan 8.190 nan 0.000 0.474 53 H N -0.123 118.917 119.070 -0.049 0.000 2.586 53 H HA 0.430 4.991 4.556 0.009 0.000 0.273 53 H C 1.268 176.463 175.328 -0.223 0.000 0.997 53 H CA 0.899 56.854 56.048 -0.154 0.000 1.177 53 H CB 0.659 30.389 29.762 -0.054 0.000 1.471 53 H HN 0.489 nan 8.280 nan 0.000 0.538 54 G N 0.537 109.309 108.800 -0.047 0.000 2.615 54 G HA2 -0.265 3.701 3.960 0.009 0.000 0.218 54 G HA3 -0.265 3.701 3.960 0.009 0.000 0.218 54 G C -0.241 174.663 174.900 0.007 0.000 1.339 54 G CA -0.384 44.688 45.100 -0.047 0.000 0.884 54 G HN 0.401 nan 8.290 nan 0.000 0.559 55 C N -0.038 119.264 119.300 0.003 0.000 2.644 55 C HA 0.456 4.922 4.460 0.009 0.000 0.417 55 C C 1.185 176.170 174.990 -0.008 0.000 1.304 55 C CA 0.058 59.078 59.018 0.004 0.000 2.035 55 C CB -0.635 27.114 27.740 0.016 0.000 2.673 55 C HN 0.656 nan 8.230 nan 0.000 0.602 56 F N 5.999 125.862 119.950 -0.145 0.000 2.629 56 F HA 0.191 4.724 4.527 0.011 0.000 0.377 56 F C -1.373 174.388 175.800 -0.065 0.000 1.101 56 F CA -0.964 56.982 58.000 -0.090 0.000 1.301 56 F CB 0.560 39.494 39.000 -0.110 0.000 1.062 56 F HN 0.448 nan 8.300 nan 0.000 0.583 57 P HA 0.433 nan 4.420 nan 0.000 0.258 57 P C -0.303 176.908 177.300 -0.148 0.000 1.647 57 P CA 0.109 63.050 63.100 -0.266 0.000 1.099 57 P CB 0.606 32.133 31.700 -0.289 0.000 1.604 58 G N 0.629 109.500 108.800 0.117 0.000 2.357 58 G HA2 0.131 4.096 3.960 0.009 0.000 0.289 58 G HA3 0.131 4.096 3.960 0.009 0.000 0.289 58 G C -1.482 173.570 174.900 0.253 0.000 1.302 58 G CA -0.618 44.614 45.100 0.219 0.000 0.936 58 G HN 0.487 nan 8.290 nan 0.000 0.513 59 T N -1.246 113.407 114.554 0.165 0.000 2.929 59 T HA 0.642 4.998 4.350 0.009 0.000 0.284 59 T C -0.718 173.972 174.700 -0.017 0.000 1.014 59 T CA -0.245 61.894 62.100 0.065 0.000 1.051 59 T CB 1.346 70.239 68.868 0.042 0.000 1.028 59 T HN 1.281 nan 8.240 nan 0.000 0.485 60 V N 3.538 123.400 119.914 -0.087 0.000 2.462 60 V HA 0.699 4.825 4.120 0.009 0.000 0.288 60 V C 0.113 176.152 176.094 -0.091 0.000 1.020 60 V CA -0.738 61.460 62.300 -0.170 0.000 0.857 60 V CB 0.704 32.327 31.823 -0.333 0.000 1.013 60 V HN 1.146 nan 8.190 nan 0.000 0.431 61 Q N 2.885 122.644 119.800 -0.068 0.000 2.342 61 Q HA 0.808 5.154 4.340 0.009 0.000 0.267 61 Q C -0.883 175.092 176.000 -0.042 0.000 1.038 61 Q CA -0.674 55.107 55.803 -0.037 0.000 0.832 61 Q CB 2.362 31.087 28.738 -0.022 0.000 1.323 61 Q HN 0.629 nan 8.270 nan 0.000 0.448 62 V N 2.099 121.997 119.914 -0.026 0.000 2.385 62 V HA 0.529 4.654 4.120 0.009 0.000 0.269 62 V C -0.190 175.887 176.094 -0.029 0.000 1.043 62 V CA -0.447 61.835 62.300 -0.031 0.000 0.906 62 V CB 0.988 32.800 31.823 -0.018 0.000 0.995 62 V HN 0.780 nan 8.190 nan 0.000 0.467 63 V N 6.721 126.612 119.914 -0.039 0.000 2.409 63 V HA 0.783 4.909 4.120 0.009 0.000 0.290 63 V C 0.782 176.850 176.094 -0.044 0.000 1.017 63 V CA 0.700 62.979 62.300 -0.034 0.000 0.841 63 V CB 0.524 32.330 31.823 -0.028 0.000 1.003 63 V HN 1.199 nan 8.190 nan 0.000 0.426 64 G N 6.076 114.853 108.800 -0.039 0.000 2.629 64 G HA2 -0.363 3.602 3.960 0.009 0.000 0.313 64 G HA3 -0.363 3.602 3.960 0.009 0.000 0.313 64 G C 0.613 175.471 174.900 -0.069 0.000 1.217 64 G CA 0.768 45.839 45.100 -0.047 0.000 0.994 64 G HN 1.316 nan 8.290 nan 0.000 0.549 65 D N 1.888 122.233 120.400 -0.092 0.000 2.358 65 D HA 0.534 5.180 4.640 0.009 0.000 0.224 65 D C 0.679 176.874 176.300 -0.174 0.000 1.123 65 D CA 1.075 54.990 54.000 -0.142 0.000 0.833 65 D CB 0.116 40.811 40.800 -0.175 0.000 0.946 65 D HN 1.168 nan 8.370 nan 0.000 0.505 66 A N 0.222 122.965 122.820 -0.127 0.000 2.532 66 A HA 0.662 4.987 4.320 0.009 0.000 0.290 66 A C -1.056 176.466 177.584 -0.104 0.000 1.143 66 A CA -0.826 51.135 52.037 -0.127 0.000 0.728 66 A CB 1.532 20.471 19.000 -0.101 0.000 1.317 66 A HN 0.180 nan 8.150 nan 0.000 0.414 67 I N 1.356 121.859 120.570 -0.113 0.000 2.378 67 I HA 0.258 4.434 4.170 0.009 0.000 0.291 67 I C -0.960 175.105 176.117 -0.086 0.000 0.992 67 I CA -0.458 60.778 61.300 -0.105 0.000 1.154 67 I CB 1.723 39.638 38.000 -0.142 0.000 1.315 67 I HN 0.605 nan 8.210 nan 0.000 0.448 68 D N 7.977 128.335 120.400 -0.070 0.000 2.280 68 D HA 0.524 5.169 4.640 0.009 0.000 0.243 68 D C -0.536 175.731 176.300 -0.055 0.000 1.129 68 D CA -0.133 53.838 54.000 -0.049 0.000 0.848 68 D CB 0.922 41.703 40.800 -0.033 0.000 1.107 68 D HN 0.452 nan 8.370 nan 0.000 0.471 74 I N 3.712 124.254 120.570 -0.046 0.000 2.321 74 I HA 0.489 4.665 4.170 0.009 0.000 0.291 74 I C 0.854 176.924 176.117 -0.078 0.000 0.998 74 I CA -0.402 60.866 61.300 -0.054 0.000 1.227 74 I CB 1.377 39.328 38.000 -0.082 0.000 1.368 74 I HN 0.609 nan 8.210 nan 0.000 0.466 75 K N 5.839 126.215 120.400 -0.040 0.000 2.401 75 K HA 0.460 4.786 4.320 0.009 0.000 0.278 75 K C -0.559 175.937 176.600 -0.174 0.000 1.018 75 K CA -0.185 56.032 56.287 -0.117 0.000 0.981 75 K CB 0.565 33.047 32.500 -0.029 0.000 0.933 75 K HN 0.437 nan 8.250 nan 0.000 0.477 76 V N 3.287 122.994 119.914 -0.346 0.000 2.483 76 V HA 0.725 4.850 4.120 0.009 0.000 0.295 76 V C -0.797 175.002 176.094 -0.491 0.000 1.035 76 V CA -0.564 61.571 62.300 -0.276 0.000 0.896 76 V CB 0.736 32.440 31.823 -0.199 0.000 0.986 76 V HN 0.773 nan 8.190 nan 0.000 0.447 77 F N 1.916 121.879 119.950 0.022 0.000 2.593 77 F HA 0.813 5.346 4.527 0.009 0.000 0.320 77 F C 0.251 176.063 175.800 0.020 0.000 1.060 77 F CA -0.807 57.203 58.000 0.016 0.000 0.940 77 F CB 2.145 41.151 39.000 0.010 0.000 1.268 77 F HN 0.462 nan 8.300 nan 0.000 0.475 78 A N 1.841 124.788 122.820 0.213 0.000 2.702 78 A HA 0.614 4.939 4.320 0.009 0.000 0.305 78 A C -1.212 176.432 177.584 0.100 0.000 1.213 78 A CA -0.538 51.580 52.037 0.134 0.000 0.745 78 A CB 0.261 19.312 19.000 0.086 0.000 1.161 78 A HN 0.540 nan 8.150 nan 0.000 0.445 79 E N 1.202 121.447 120.200 0.076 0.000 2.176 79 E HA 0.472 4.827 4.350 0.009 0.000 0.267 79 E C 1.290 177.912 176.600 0.036 0.000 0.893 79 E CA -0.354 56.050 56.400 0.008 0.000 0.761 79 E CB 1.551 31.191 29.700 -0.101 0.000 1.133 79 E HN 0.630 nan 8.360 nan 0.000 0.409 80 R N 2.267 122.790 120.500 0.038 0.000 2.092 80 R HA -0.107 4.239 4.340 0.009 0.000 0.231 80 R C 0.692 177.040 176.300 0.079 0.000 1.119 80 R CA 1.774 57.922 56.100 0.081 0.000 0.970 80 R CB -0.486 29.851 30.300 0.061 0.000 0.864 80 R HN 0.424 nan 8.270 nan 0.000 0.440 81 D N -0.771 119.613 120.400 -0.026 0.000 2.460 81 D HA 0.302 4.947 4.640 0.009 0.000 0.232 81 D C -2.044 174.102 176.300 -0.257 0.000 1.079 81 D CA -2.726 51.206 54.000 -0.113 0.000 0.864 81 D CB 1.748 42.493 40.800 -0.090 0.000 1.048 81 D HN -0.045 nan 8.370 nan 0.000 0.523 82 P HA -0.184 nan 4.420 nan 0.000 0.218 82 P C 0.978 177.943 177.300 -0.558 0.000 1.146 82 P CA 1.251 64.006 63.100 -0.576 0.000 0.820 82 P CB 0.186 31.317 31.700 -0.948 0.000 0.778 83 A N -0.860 121.709 122.820 -0.419 0.000 2.172 83 A HA -0.173 4.153 4.320 0.009 0.000 0.216 83 A C 2.078 179.473 177.584 -0.316 0.000 1.154 83 A CA 1.190 53.033 52.037 -0.324 0.000 0.701 83 A CB -0.742 18.128 19.000 -0.217 0.000 0.789 83 A HN 0.127 nan 8.150 nan 0.000 0.465 84 Q N -0.582 119.018 119.800 -0.333 0.000 2.424 84 Q HA 0.204 4.549 4.340 0.009 0.000 0.204 84 Q C 0.208 175.943 176.000 -0.442 0.000 0.933 84 Q CA 0.150 55.773 55.803 -0.299 0.000 0.929 84 Q CB -0.149 28.465 28.738 -0.207 0.000 1.037 84 Q HN 0.636 nan 8.270 nan 0.000 0.511 85 L N 3.514 124.314 121.223 -0.704 0.000 2.453 85 L HA 0.036 4.382 4.340 0.009 0.000 0.272 85 L C -1.612 174.657 176.870 -1.001 0.000 1.182 85 L CA -1.116 53.024 54.840 -1.166 0.000 0.858 85 L CB 0.109 40.950 42.059 -2.031 0.000 1.120 85 L HN -0.074 nan 8.230 nan 0.000 0.474 86 P HA -0.026 nan 4.420 nan 0.000 0.228 86 P C 0.539 177.842 177.300 0.005 0.000 1.748 86 P CA 0.137 63.031 63.100 -0.344 0.000 0.909 86 P CB -0.266 31.289 31.700 -0.241 0.000 1.882 87 W N 1.030 122.231 121.300 -0.164 0.000 2.358 87 W HA -0.223 4.444 4.660 0.011 0.000 0.303 87 W C 2.564 179.037 176.519 -0.076 0.000 1.208 87 W CA 0.687 57.969 57.345 -0.105 0.000 1.274 87 W CB -0.760 28.660 29.460 -0.067 0.000 1.138 87 W HN 0.099 nan 8.180 nan 0.000 0.515 88 K N 0.928 121.424 120.400 0.161 0.000 1.991 88 K HA -0.132 4.194 4.320 0.009 0.000 0.212 88 K C 1.885 178.520 176.600 0.059 0.000 1.049 88 K CA 2.037 58.368 56.287 0.073 0.000 0.932 88 K CB -1.574 30.943 32.500 0.028 0.000 0.717 88 K HN 0.227 nan 8.250 nan 0.000 0.441 89 A N 0.598 123.450 122.820 0.052 0.000 1.948 89 A HA 0.018 4.344 4.320 0.009 0.000 0.220 89 A C 2.248 179.874 177.584 0.071 0.000 1.177 89 A CA 1.639 53.706 52.037 0.050 0.000 0.636 89 A CB -0.301 18.726 19.000 0.044 0.000 0.815 89 A HN 0.456 nan 8.150 nan 0.000 0.449 90 L N -0.971 120.318 121.223 0.109 0.000 2.611 90 L HA 0.067 4.413 4.340 0.009 0.000 0.229 90 L C 0.390 177.285 176.870 0.041 0.000 1.137 90 L CA 0.276 55.179 54.840 0.104 0.000 0.901 90 L CB -0.380 41.786 42.059 0.178 0.000 1.098 90 L HN 0.406 nan 8.230 nan 0.000 0.456 91 D N 1.272 121.689 120.400 0.029 0.000 2.686 91 D HA -0.210 4.436 4.640 0.009 0.000 0.235 91 D C -0.028 176.236 176.300 -0.060 0.000 1.160 91 D CA 0.318 54.311 54.000 -0.012 0.000 0.645 91 D CB -0.404 40.387 40.800 -0.015 0.000 1.039 91 D HN -0.032 nan 8.370 nan 0.000 0.423 92 I N 1.421 121.938 120.570 -0.088 0.000 2.494 92 I HA 0.004 4.180 4.170 0.009 0.000 0.289 92 I C 1.603 177.604 176.117 -0.193 0.000 1.106 92 I CA 0.079 61.249 61.300 -0.218 0.000 1.369 92 I CB 0.565 38.272 38.000 -0.488 0.000 1.410 92 I HN 0.133 nan 8.210 nan 0.000 0.523 93 D N 6.619 126.907 120.400 -0.187 0.000 2.084 93 D HA 0.018 4.664 4.640 0.009 0.000 0.196 93 D C 0.705 176.869 176.300 -0.227 0.000 0.985 93 D CA 1.648 55.537 54.000 -0.185 0.000 0.826 93 D CB 0.556 41.259 40.800 -0.161 0.000 0.978 93 D HN 0.415 nan 8.370 nan 0.000 0.456 94 I N 0.428 120.854 120.570 -0.241 0.000 2.512 94 I HA 0.375 4.551 4.170 0.009 0.000 0.287 94 I C -0.739 175.212 176.117 -0.276 0.000 1.069 94 I CA -0.991 60.176 61.300 -0.222 0.000 1.056 94 I CB 2.242 40.150 38.000 -0.153 0.000 1.229 94 I HN -0.198 nan 8.210 nan 0.000 0.429 95 A N 7.710 130.356 122.820 -0.290 0.000 2.320 95 A HA 0.714 5.040 4.320 0.009 0.000 0.287 95 A C -0.400 177.010 177.584 -0.290 0.000 1.181 95 A CA -0.359 51.425 52.037 -0.421 0.000 0.831 95 A CB 0.320 19.003 19.000 -0.529 0.000 1.102 95 A HN 0.733 nan 8.150 nan 0.000 0.513 96 L N 2.410 123.492 121.223 -0.234 0.000 2.270 96 L HA 0.312 4.657 4.340 0.009 0.000 0.286 96 L C 0.199 177.033 176.870 -0.060 0.000 1.059 96 L CA -0.593 54.186 54.840 -0.102 0.000 0.839 96 L CB 0.828 42.855 42.059 -0.054 0.000 1.221 96 L HN 0.679 nan 8.230 nan 0.000 0.431 97 E N 2.138 122.323 120.200 -0.025 0.000 2.104 97 E HA 0.111 4.467 4.350 0.009 0.000 0.278 97 E C -0.141 176.566 176.600 0.179 0.000 1.127 97 E CA -0.084 56.383 56.400 0.113 0.000 0.897 97 E CB 0.546 30.356 29.700 0.184 0.000 1.043 97 E HN 0.618 nan 8.360 nan 0.000 0.410 98 C N 2.419 121.846 119.300 0.211 0.000 3.491 98 C HA 0.076 4.542 4.460 0.009 0.000 0.298 98 C C 1.972 177.085 174.990 0.206 0.000 1.424 98 C CA 0.388 59.527 59.018 0.201 0.000 1.772 98 C CB -0.929 26.921 27.740 0.182 0.000 2.447 98 C HN 0.830 nan 8.230 nan 0.000 0.670 99 T N -1.613 113.090 114.554 0.250 0.000 2.915 99 T HA 0.175 4.530 4.350 0.009 0.000 0.269 99 T C 1.822 176.588 174.700 0.109 0.000 1.071 99 T CA 1.954 64.177 62.100 0.205 0.000 1.132 99 T CB -0.296 68.733 68.868 0.268 0.000 0.878 99 T HN 1.027 nan 8.240 nan 0.000 0.479 100 G N 1.793 110.658 108.800 0.108 0.000 2.195 100 G HA2 -0.260 3.706 3.960 0.009 0.000 0.246 100 G HA3 -0.260 3.706 3.960 0.009 0.000 0.246 100 G C 0.705 175.589 174.900 -0.027 0.000 0.984 100 G CA 0.327 45.458 45.100 0.052 0.000 0.633 100 G HN 1.034 nan 8.290 nan 0.000 0.525 101 I N -3.749 116.736 120.570 -0.140 0.000 4.154 101 I HA 0.599 4.775 4.170 0.009 0.000 0.334 101 I C 0.607 176.421 176.117 -0.506 0.000 1.371 101 I CA -0.335 60.750 61.300 -0.357 0.000 1.110 101 I CB 0.235 37.931 38.000 -0.508 0.000 1.085 101 I HN -0.043 nan 8.210 nan 0.000 0.398 102 F N 1.849 121.853 119.950 0.089 0.000 2.879 102 F HA 0.268 4.800 4.527 0.009 0.000 0.354 102 F C 1.939 177.801 175.800 0.103 0.000 1.291 102 F CA -0.265 57.791 58.000 0.094 0.000 1.238 102 F CB 0.123 39.195 39.000 0.121 0.000 1.005 102 F HN 0.030 nan 8.300 nan 0.000 0.508 103 T N -1.920 112.748 114.554 0.190 0.000 2.951 103 T HA 0.155 4.511 4.350 0.009 0.000 0.268 103 T C 1.223 176.010 174.700 0.144 0.000 1.073 103 T CA 0.558 62.752 62.100 0.158 0.000 1.134 103 T CB -0.178 68.751 68.868 0.102 0.000 0.884 103 T HN 0.214 nan 8.240 nan 0.000 0.479 104 A N 2.053 124.955 122.820 0.137 0.000 2.511 104 A HA 0.315 4.640 4.320 0.009 0.000 0.242 104 A C 1.741 179.403 177.584 0.129 0.000 1.069 104 A CA -0.413 51.693 52.037 0.114 0.000 0.763 104 A CB 0.015 19.075 19.000 0.101 0.000 1.001 104 A HN 0.347 nan 8.150 nan 0.000 0.498 105 R N 0.902 121.465 120.500 0.105 0.000 2.103 105 R HA -0.178 4.168 4.340 0.009 0.000 0.242 105 R C 1.059 177.423 176.300 0.106 0.000 1.142 105 R CA 2.348 58.512 56.100 0.107 0.000 0.960 105 R CB -0.437 29.915 30.300 0.087 0.000 0.858 105 R HN 0.911 nan 8.270 nan 0.000 0.439 106 D N 0.252 120.707 120.400 0.091 0.000 2.106 106 D HA -0.196 4.450 4.640 0.009 0.000 0.191 106 D C 2.112 178.465 176.300 0.089 0.000 0.997 106 D CA 2.260 56.308 54.000 0.080 0.000 0.834 106 D CB -0.273 40.570 40.800 0.072 0.000 0.956 106 D HN 0.383 nan 8.370 nan 0.000 0.448 107 K N 1.330 121.805 120.400 0.125 0.000 2.001 107 K HA 0.106 4.431 4.320 0.009 0.000 0.208 107 K C 2.272 178.941 176.600 0.115 0.000 1.048 107 K CA 1.635 58.022 56.287 0.167 0.000 0.932 107 K CB -1.165 31.513 32.500 0.296 0.000 0.715 107 K HN 0.235 nan 8.250 nan 0.000 0.437 108 A N 1.734 124.659 122.820 0.175 0.000 2.015 108 A HA -0.059 4.267 4.320 0.009 0.000 0.219 108 A C 2.480 180.177 177.584 0.188 0.000 1.163 108 A CA 2.138 54.304 52.037 0.214 0.000 0.646 108 A CB -0.762 18.387 19.000 0.249 0.000 0.806 108 A HN 0.864 nan 8.150 nan 0.000 0.448 109 S N 0.053 115.829 115.700 0.126 0.000 2.500 109 S HA 0.065 4.540 4.470 0.009 0.000 0.239 109 S C 1.833 176.462 174.600 0.049 0.000 0.989 109 S CA 1.028 59.294 58.200 0.108 0.000 0.951 109 S CB -0.577 62.679 63.200 0.093 0.000 0.759 109 S HN 0.858 nan 8.310 nan 0.000 0.523 110 A N 2.287 125.081 122.820 -0.044 0.000 1.986 110 A HA -0.188 4.138 4.320 0.009 0.000 0.220 110 A C 2.046 179.529 177.584 -0.168 0.000 1.171 110 A CA 1.595 53.529 52.037 -0.170 0.000 0.640 110 A CB -1.091 17.705 19.000 -0.340 0.000 0.811 110 A HN 0.760 nan 8.150 nan 0.000 0.451 111 H N -0.498 118.590 119.070 0.030 0.000 2.491 111 H HA -0.004 4.558 4.556 0.010 0.000 0.290 111 H C 1.960 177.389 175.328 0.169 0.000 1.050 111 H CA 1.397 57.555 56.048 0.183 0.000 1.309 111 H CB -0.154 29.760 29.762 0.253 0.000 1.392 111 H HN 0.457 nan 8.280 nan 0.000 0.554 112 L N 0.421 121.753 121.223 0.181 0.000 2.044 112 L HA -0.145 4.200 4.340 0.009 0.000 0.205 112 L C 2.209 179.109 176.870 0.050 0.000 1.075 112 L CA 0.868 55.765 54.840 0.095 0.000 0.747 112 L CB -0.263 41.831 42.059 0.058 0.000 0.903 112 L HN 0.084 nan 8.230 nan 0.000 0.435 113 D N 0.761 121.170 120.400 0.015 0.000 2.116 113 D HA -0.220 4.426 4.640 0.009 0.000 0.193 113 D C 2.139 178.415 176.300 -0.040 0.000 0.998 113 D CA 1.763 55.748 54.000 -0.026 0.000 0.836 113 D CB -0.098 40.666 40.800 -0.060 0.000 0.951 113 D HN 0.331 nan 8.370 nan 0.000 0.449 114 A N -0.406 122.379 122.820 -0.057 0.000 2.172 114 A HA 0.258 4.584 4.320 0.009 0.000 0.216 114 A C 1.801 179.418 177.584 0.055 0.000 1.154 114 A CA 1.646 53.622 52.037 -0.102 0.000 0.701 114 A CB -0.233 18.563 19.000 -0.341 0.000 0.789 114 A HN 0.362 nan 8.150 nan 0.000 0.465 115 G N -2.640 106.232 108.800 0.120 0.000 2.148 115 G HA2 0.183 4.148 3.960 0.009 0.000 0.203 115 G HA3 0.183 4.148 3.960 0.009 0.000 0.203 115 G C 0.317 175.302 174.900 0.142 0.000 0.993 115 G CA 0.123 45.289 45.100 0.111 0.000 0.661 115 G HN 1.518 nan 8.290 nan 0.000 0.518 116 A N 0.247 123.196 122.820 0.216 0.000 2.462 116 A HA 0.611 4.936 4.320 0.009 0.000 0.243 116 A C 1.408 178.976 177.584 -0.027 0.000 1.076 116 A CA 0.978 53.034 52.037 0.032 0.000 0.773 116 A CB 0.322 19.321 19.000 -0.002 0.000 1.010 116 A HN 0.442 nan 8.150 nan 0.000 0.493 117 K N 1.001 121.340 120.400 -0.103 0.000 2.167 117 K HA 0.024 4.350 4.320 0.009 0.000 0.203 117 K C 0.316 176.811 176.600 -0.174 0.000 1.052 117 K CA 0.672 56.875 56.287 -0.139 0.000 0.956 117 K CB 0.001 32.409 32.500 -0.154 0.000 0.735 117 K HN 0.558 nan 8.250 nan 0.000 0.451 118 R N 0.228 120.625 120.500 -0.171 0.000 2.817 118 R HA 0.488 4.833 4.340 0.009 0.000 0.268 118 R C -1.106 175.189 176.300 -0.007 0.000 1.027 118 R CA -0.832 55.190 56.100 -0.130 0.000 0.928 118 R CB 1.930 31.918 30.300 -0.519 0.000 1.228 118 R HN -0.190 nan 8.270 nan 0.000 0.469 119 V N 1.733 121.745 119.914 0.163 0.000 2.709 119 V HA 0.508 4.633 4.120 0.009 0.000 0.308 119 V C -1.034 175.205 176.094 0.243 0.000 1.062 119 V CA -0.920 61.465 62.300 0.143 0.000 0.901 119 V CB 2.260 34.177 31.823 0.157 0.000 1.003 119 V HN 0.547 nan 8.190 nan 0.000 0.425 120 L N 5.488 126.793 121.223 0.137 0.000 2.376 120 L HA 0.730 5.076 4.340 0.009 0.000 0.275 120 L C -0.700 176.213 176.870 0.071 0.000 0.987 120 L CA -0.095 54.814 54.840 0.116 0.000 0.828 120 L CB 1.867 43.994 42.059 0.113 0.000 1.249 120 L HN 0.444 nan 8.230 nan 0.000 0.409 121 V N 3.758 123.726 119.914 0.090 0.000 2.439 121 V HA 0.325 4.450 4.120 0.009 0.000 0.282 121 V C 0.941 177.123 176.094 0.147 0.000 1.039 121 V CA 0.080 62.453 62.300 0.122 0.000 0.913 121 V CB 1.469 33.372 31.823 0.133 0.000 0.983 121 V HN 0.917 nan 8.190 nan 0.000 0.460 122 S N 2.616 118.432 115.700 0.192 0.000 2.767 122 S HA 0.657 5.133 4.470 0.009 0.000 0.253 122 S C 0.157 174.998 174.600 0.403 0.000 1.082 122 S CA 0.202 58.599 58.200 0.328 0.000 1.148 122 S CB -0.196 63.206 63.200 0.338 0.000 0.808 122 S HN 1.319 nan 8.310 nan 0.000 0.466 123 A N 0.634 123.618 122.820 0.272 0.000 2.567 123 A HA 0.706 5.032 4.320 0.009 0.000 0.291 123 A C -3.357 174.298 177.584 0.118 0.000 1.048 123 A CA -1.525 50.602 52.037 0.149 0.000 0.661 123 A CB -0.015 19.041 19.000 0.094 0.000 1.288 123 A HN 0.218 nan 8.150 nan 0.000 0.424 124 P HA 0.217 nan 4.420 nan 0.000 0.264 124 P C -0.360 176.975 177.300 0.058 0.000 1.183 124 P CA 0.555 63.685 63.100 0.051 0.000 0.763 124 P CB 0.781 32.496 31.700 0.025 0.000 0.807 125 S N 1.829 117.560 115.700 0.052 0.000 2.519 125 S HA 0.297 4.773 4.470 0.009 0.000 0.309 125 S C -0.598 174.029 174.600 0.045 0.000 1.100 125 S CA -0.665 57.572 58.200 0.061 0.000 1.059 125 S CB 0.537 63.783 63.200 0.076 0.000 1.008 125 S HN 0.225 nan 8.310 nan 0.000 0.478 126 E N 3.070 123.299 120.200 0.048 0.000 2.220 126 E HA 0.458 4.814 4.350 0.009 0.000 0.272 126 E C 1.124 177.749 176.600 0.042 0.000 1.099 126 E CA 1.340 57.764 56.400 0.039 0.000 0.907 126 E CB -0.041 29.683 29.700 0.039 0.000 1.022 126 E HN 1.066 nan 8.360 nan 0.000 0.428 127 G N 3.149 111.968 108.800 0.032 0.000 2.143 127 G HA2 -0.270 3.695 3.960 0.009 0.000 0.249 127 G HA3 -0.270 3.695 3.960 0.009 0.000 0.249 127 G C 0.453 175.377 174.900 0.040 0.000 0.981 127 G CA 0.032 45.153 45.100 0.035 0.000 0.665 127 G HN 0.953 nan 8.290 nan 0.000 0.528 128 A N 0.038 122.878 122.820 0.033 0.000 2.587 128 A HA 0.382 4.708 4.320 0.009 0.000 0.235 128 A C 1.383 178.976 177.584 0.015 0.000 1.044 128 A CA 1.196 53.249 52.037 0.026 0.000 0.754 128 A CB 0.246 19.247 19.000 0.003 0.000 0.968 128 A HN 0.280 nan 8.150 nan 0.000 0.509 129 D N -0.285 120.135 120.400 0.032 0.000 2.218 129 D HA 0.096 4.742 4.640 0.009 0.000 0.204 129 D C 0.089 176.368 176.300 -0.035 0.000 0.976 129 D CA 1.532 55.570 54.000 0.064 0.000 0.853 129 D CB -0.123 40.765 40.800 0.147 0.000 0.939 129 D HN 0.341 nan 8.370 nan 0.000 0.481 130 L N -1.130 120.001 121.223 -0.153 0.000 2.643 130 L HA 0.241 4.587 4.340 0.009 0.000 0.257 130 L C -1.339 175.420 176.870 -0.185 0.000 0.922 130 L CA -0.252 54.426 54.840 -0.270 0.000 0.909 130 L CB 2.293 43.989 42.059 -0.606 0.000 1.424 130 L HN -0.369 nan 8.230 nan 0.000 0.422 131 T N 3.160 117.628 114.554 -0.145 0.000 2.758 131 T HA 0.683 5.038 4.350 0.009 0.000 0.285 131 T C -0.765 173.878 174.700 -0.094 0.000 0.981 131 T CA -0.337 61.708 62.100 -0.092 0.000 0.965 131 T CB 1.205 70.039 68.868 -0.057 0.000 0.927 131 T HN 0.298 nan 8.240 nan 0.000 0.448 132 V N 4.373 124.245 119.914 -0.071 0.000 2.417 132 V HA 0.415 4.541 4.120 0.009 0.000 0.291 132 V C -0.145 175.961 176.094 0.020 0.000 1.024 132 V CA -0.748 61.529 62.300 -0.037 0.000 0.861 132 V CB 1.955 33.746 31.823 -0.053 0.000 0.985 132 V HN 0.665 nan 8.190 nan 0.000 0.436 133 V N 5.741 125.679 119.914 0.039 0.000 2.294 133 V HA 0.256 4.382 4.120 0.009 0.000 0.272 133 V C -0.288 175.876 176.094 0.117 0.000 1.027 133 V CA -0.704 61.637 62.300 0.069 0.000 0.823 133 V CB 0.680 32.526 31.823 0.038 0.000 1.030 133 V HN 0.775 nan 8.190 nan 0.000 0.457 134 Y N 4.161 124.472 120.300 0.018 0.000 2.702 134 Y HA 0.347 4.901 4.550 0.008 0.000 0.336 134 Y C 1.441 177.401 175.900 0.101 0.000 1.235 134 Y CA 1.829 59.948 58.100 0.033 0.000 1.492 134 Y CB 0.771 39.141 38.460 -0.150 0.000 1.308 134 Y HN 0.875 nan 8.280 nan 0.000 0.589 135 G N 2.547 111.102 108.800 -0.409 0.000 2.199 135 G HA2 -0.286 3.680 3.960 0.009 0.000 0.254 135 G HA3 -0.286 3.680 3.960 0.009 0.000 0.254 135 G C 0.356 175.227 174.900 -0.049 0.000 0.982 135 G CA 0.502 45.504 45.100 -0.162 0.000 0.632 135 G HN 0.747 nan 8.290 nan 0.000 0.529 136 V N 0.417 120.316 119.914 -0.024 0.000 3.029 136 V HA 0.224 4.350 4.120 0.009 0.000 0.230 136 V C 1.519 177.591 176.094 -0.036 0.000 1.254 136 V CA 1.618 63.902 62.300 -0.027 0.000 1.276 136 V CB 0.442 32.265 31.823 0.001 0.000 1.080 136 V HN 0.640 nan 8.190 nan 0.000 0.495 137 N N 0.029 118.724 118.700 -0.009 0.000 2.240 137 N HA -0.030 4.716 4.740 0.009 0.000 0.240 137 N C 1.299 176.835 175.510 0.044 0.000 1.277 137 N CA 0.155 53.252 53.050 0.079 0.000 0.873 137 N CB -0.549 37.992 38.487 0.090 0.000 1.222 137 N HN 0.703 nan 8.380 nan 0.000 0.507 138 H N 0.630 119.667 119.070 -0.055 0.000 2.521 138 H HA -0.027 4.534 4.556 0.008 0.000 0.286 138 H C 1.153 176.461 175.328 -0.032 0.000 1.034 138 H CA 0.915 56.932 56.048 -0.051 0.000 1.278 138 H CB 0.041 29.754 29.762 -0.081 0.000 1.386 138 H HN 0.360 nan 8.280 nan 0.000 0.567 139 Q N 0.710 120.182 119.800 -0.547 0.000 2.436 139 Q HA -0.089 4.256 4.340 0.009 0.000 0.209 139 Q C 1.050 176.888 176.000 -0.270 0.000 0.965 139 Q CA 0.588 56.139 55.803 -0.420 0.000 0.910 139 Q CB -0.759 27.641 28.738 -0.564 0.000 0.980 139 Q HN 0.419 nan 8.270 nan 0.000 0.491 140 F N 1.065 120.952 119.950 -0.105 0.000 2.780 140 F HA 0.222 4.755 4.527 0.010 0.000 0.299 140 F C 1.008 176.858 175.800 0.083 0.000 1.146 140 F CA -0.124 57.862 58.000 -0.023 0.000 1.428 140 F CB 0.217 39.185 39.000 -0.053 0.000 1.115 140 F HN -0.057 nan 8.300 nan 0.000 0.583 141 L N 1.024 122.366 121.223 0.198 0.000 2.455 141 L HA 0.158 4.504 4.340 0.009 0.000 0.272 141 L C 0.539 177.610 176.870 0.335 0.000 1.174 141 L CA 0.051 55.052 54.840 0.269 0.000 0.869 141 L CB 0.290 42.435 42.059 0.143 0.000 1.130 141 L HN 0.147 nan 8.230 nan 0.000 0.474 142 S N 1.562 117.523 115.700 0.436 0.000 2.656 142 S HA 0.300 4.776 4.470 0.009 0.000 0.273 142 S C 0.295 174.950 174.600 0.092 0.000 1.168 142 S CA -1.052 57.248 58.200 0.167 0.000 0.817 142 S CB 1.536 64.761 63.200 0.041 0.000 1.146 142 S HN 0.549 nan 8.310 nan 0.000 0.475 143 K N 0.378 120.810 120.400 0.053 0.000 2.366 143 K HA -0.159 4.167 4.320 0.009 0.000 0.202 143 K C 2.141 178.691 176.600 -0.082 0.000 1.045 143 K CA 1.883 58.199 56.287 0.047 0.000 0.934 143 K CB -0.628 31.898 32.500 0.042 0.000 0.746 143 K HN 0.817 nan 8.250 nan 0.000 0.470 144 E N 0.712 120.757 120.200 -0.258 0.000 2.482 144 E HA -0.072 4.284 4.350 0.009 0.000 0.196 144 E C -0.281 176.007 176.600 -0.521 0.000 1.047 144 E CA 0.711 56.863 56.400 -0.413 0.000 0.869 144 E CB -0.505 28.942 29.700 -0.422 0.000 0.836 144 E HN 0.558 nan 8.360 nan 0.000 0.520 145 H N -1.018 118.011 119.070 -0.070 0.000 2.481 145 H HA 0.551 5.113 4.556 0.009 0.000 0.333 145 H C 0.148 175.615 175.328 0.231 0.000 1.066 145 H CA -0.853 55.205 56.048 0.016 0.000 1.209 145 H CB 1.595 31.391 29.762 0.056 0.000 1.445 145 H HN 0.181 nan 8.280 nan 0.000 0.488 146 H N 1.591 120.881 119.070 0.367 0.000 2.657 146 H HA 0.221 4.783 4.556 0.009 0.000 0.262 146 H C -0.163 175.376 175.328 0.352 0.000 0.965 146 H CA 0.325 56.564 56.048 0.319 0.000 1.184 146 H CB 0.962 30.821 29.762 0.163 0.000 1.443 146 H HN 0.251 nan 8.280 nan 0.000 0.462 147 V N 4.046 124.189 119.914 0.382 0.000 2.376 147 V HA 0.319 4.445 4.120 0.009 0.000 0.287 147 V C 0.026 176.214 176.094 0.158 0.000 1.015 147 V CA -0.631 61.829 62.300 0.267 0.000 0.834 147 V CB 1.608 33.553 31.823 0.203 0.000 1.001 147 V HN 0.232 nan 8.190 nan 0.000 0.428 148 I N 1.414 122.038 120.570 0.090 0.000 3.002 148 I HA 0.870 5.046 4.170 0.009 0.000 0.310 148 I C -0.248 175.853 176.117 -0.028 0.000 1.087 148 I CA -0.586 60.673 61.300 -0.068 0.000 1.017 148 I CB 2.447 40.242 38.000 -0.341 0.000 1.226 148 I HN 0.454 nan 8.210 nan 0.000 0.443 149 S N 1.612 117.285 115.700 -0.046 0.000 2.549 149 S HA 0.363 4.838 4.470 0.009 0.000 0.297 149 S C 0.183 174.781 174.600 -0.003 0.000 1.115 149 S CA -0.559 57.646 58.200 0.009 0.000 1.059 149 S CB 1.137 64.350 63.200 0.022 0.000 1.046 149 S HN 0.768 nan 8.310 nan 0.000 0.506 150 N N 2.550 121.283 118.700 0.055 0.000 2.314 150 N HA 0.386 5.132 4.740 0.009 0.000 0.200 150 N C 0.568 176.186 175.510 0.181 0.000 1.135 150 N CA 0.785 53.864 53.050 0.047 0.000 0.835 150 N CB -0.245 38.197 38.487 -0.076 0.000 0.989 150 N HN 0.921 nan 8.380 nan 0.000 0.478 151 A N -0.835 122.078 122.820 0.155 0.000 5.953 151 A HA -0.185 4.141 4.320 0.009 0.000 0.267 151 A C 0.315 178.031 177.584 0.219 0.000 2.116 151 A CA 0.748 52.874 52.037 0.147 0.000 0.711 151 A CB -2.021 17.041 19.000 0.103 0.000 1.100 151 A HN 0.712 nan 8.150 nan 0.000 0.364 152 S N -1.913 113.856 115.700 0.115 0.000 2.715 152 S HA 0.562 5.037 4.470 0.009 0.000 0.307 152 S C 1.386 175.954 174.600 -0.054 0.000 1.119 152 S CA 0.274 58.429 58.200 -0.075 0.000 0.937 152 S CB 0.939 64.087 63.200 -0.086 0.000 1.150 152 S HN 2.436 nan 8.310 nan 0.000 0.521 153 C N 0.032 119.165 119.300 -0.279 0.000 2.413 153 C HA -0.036 4.429 4.460 0.009 0.000 0.276 153 C C 2.530 177.501 174.990 -0.031 0.000 1.236 153 C CA 1.489 60.522 59.018 0.024 0.000 1.735 153 C CB -2.327 25.515 27.740 0.169 0.000 2.031 153 C HN 0.897 nan 8.230 nan 0.000 0.474 154 T N 1.238 115.778 114.554 -0.024 0.000 2.746 154 T HA -0.135 4.221 4.350 0.009 0.000 0.267 154 T C 1.859 176.419 174.700 -0.234 0.000 1.039 154 T CA 2.418 64.385 62.100 -0.222 0.000 1.142 154 T CB -0.785 68.100 68.868 0.029 0.000 0.866 154 T HN 0.708 nan 8.240 nan 0.000 0.444 155 T N 2.459 116.951 114.554 -0.103 0.000 2.746 155 T HA -0.097 4.259 4.350 0.009 0.000 0.267 155 T C 1.992 176.653 174.700 -0.064 0.000 1.039 155 T CA 0.858 62.914 62.100 -0.074 0.000 1.142 155 T CB -0.393 68.458 68.868 -0.027 0.000 0.866 155 T HN 0.372 nan 8.240 nan 0.000 0.444 156 N N 0.355 119.047 118.700 -0.013 0.000 2.348 156 N HA -0.102 4.644 4.740 0.009 0.000 0.185 156 N C 2.069 177.549 175.510 -0.049 0.000 1.019 156 N CA 0.859 53.926 53.050 0.028 0.000 0.880 156 N CB -0.268 38.315 38.487 0.161 0.000 0.965 156 N HN 0.410 nan 8.380 nan 0.000 0.437 157 C N 0.026 119.196 119.300 -0.217 0.000 2.538 157 C HA 0.123 4.588 4.460 0.009 0.000 0.281 157 C C 2.614 177.503 174.990 -0.169 0.000 1.320 157 C CA -0.056 58.794 59.018 -0.280 0.000 1.714 157 C CB -1.029 26.236 27.740 -0.792 0.000 2.095 157 C HN 0.340 nan 8.230 nan 0.000 0.497 158 L N 2.143 123.253 121.223 -0.188 0.000 2.109 158 L HA 0.193 4.539 4.340 0.009 0.000 0.207 158 L C 2.556 179.379 176.870 -0.078 0.000 1.086 158 L CA 2.458 57.225 54.840 -0.120 0.000 0.760 158 L CB -1.018 40.962 42.059 -0.132 0.000 0.910 158 L HN 0.372 nan 8.230 nan 0.000 0.437 159 A N 0.604 123.382 122.820 -0.071 0.000 1.858 159 A HA -0.061 4.265 4.320 0.009 0.000 0.216 159 A C 0.015 177.578 177.584 -0.035 0.000 1.190 159 A CA 1.759 53.763 52.037 -0.055 0.000 0.617 159 A CB -2.148 16.825 19.000 -0.045 0.000 0.827 159 A HN 0.475 nan 8.150 nan 0.000 0.443 160 P HA -0.094 nan 4.420 nan 0.000 0.218 160 P C 1.593 178.891 177.300 -0.005 0.000 1.148 160 P CA 1.304 64.406 63.100 0.003 0.000 0.822 160 P CB -0.228 31.493 31.700 0.035 0.000 0.784 161 V N 0.433 120.350 119.914 0.005 0.000 2.379 161 V HA -0.184 3.941 4.120 0.009 0.000 0.245 161 V C 2.695 178.764 176.094 -0.041 0.000 1.044 161 V CA 1.968 64.278 62.300 0.016 0.000 1.036 161 V CB -1.681 30.204 31.823 0.104 0.000 0.664 161 V HN 0.092 nan 8.190 nan 0.000 0.453 162 A N -0.592 122.188 122.820 -0.066 0.000 1.873 162 A HA -0.366 3.960 4.320 0.009 0.000 0.218 162 A C 2.253 179.786 177.584 -0.086 0.000 1.193 162 A CA 2.475 54.442 52.037 -0.118 0.000 0.629 162 A CB -0.727 18.201 19.000 -0.120 0.000 0.826 162 A HN 0.584 nan 8.150 nan 0.000 0.447 163 Q N -0.431 119.338 119.800 -0.052 0.000 2.045 163 Q HA -0.187 4.159 4.340 0.009 0.000 0.206 163 Q C 2.080 178.071 176.000 -0.015 0.000 0.991 163 Q CA 2.495 58.288 55.803 -0.016 0.000 0.851 163 Q CB -0.292 28.437 28.738 -0.016 0.000 0.911 163 Q HN 0.441 nan 8.270 nan 0.000 0.418 164 V N 1.109 120.996 119.914 -0.044 0.000 2.343 164 V HA -0.290 3.836 4.120 0.009 0.000 0.247 164 V C 2.389 178.436 176.094 -0.078 0.000 1.051 164 V CA 1.659 63.920 62.300 -0.065 0.000 1.036 164 V CB -0.577 31.190 31.823 -0.093 0.000 0.654 164 V HN 0.381 nan 8.190 nan 0.000 0.451 165 L N -0.619 120.542 121.223 -0.103 0.000 2.017 165 L HA -0.225 4.121 4.340 0.009 0.000 0.208 165 L C 2.624 179.432 176.870 -0.102 0.000 1.073 165 L CA 2.188 56.944 54.840 -0.141 0.000 0.745 165 L CB -0.931 40.929 42.059 -0.331 0.000 0.894 165 L HN 0.409 nan 8.230 nan 0.000 0.432 166 H N 0.631 119.594 119.070 -0.178 0.000 2.353 166 H HA -0.138 4.423 4.556 0.009 0.000 0.300 166 H C 2.112 177.397 175.328 -0.073 0.000 1.090 166 H CA 1.870 57.843 56.048 -0.126 0.000 1.327 166 H CB 0.031 29.725 29.762 -0.114 0.000 1.383 166 H HN 0.212 nan 8.280 nan 0.000 0.508 167 N N -0.927 117.720 118.700 -0.089 0.000 2.223 167 N HA -0.099 4.647 4.740 0.009 0.000 0.185 167 N C 1.635 177.073 175.510 -0.119 0.000 1.016 167 N CA 1.655 54.631 53.050 -0.122 0.000 0.863 167 N CB -0.324 38.129 38.487 -0.056 0.000 0.983 167 N HN 0.416 nan 8.380 nan 0.000 0.429 168 T N -0.711 113.788 114.554 -0.092 0.000 2.866 168 T HA 0.031 4.387 4.350 0.009 0.000 0.250 168 T C 1.781 176.452 174.700 -0.049 0.000 1.033 168 T CA 1.250 63.312 62.100 -0.063 0.000 1.145 168 T CB 0.063 68.901 68.868 -0.049 0.000 0.866 168 T HN 0.217 nan 8.240 nan 0.000 0.434 169 V N -1.901 117.994 119.914 -0.031 0.000 3.502 169 V HA 0.651 4.777 4.120 0.009 0.000 0.288 169 V C 0.760 176.853 176.094 -0.001 0.000 1.461 169 V CA 0.097 62.408 62.300 0.017 0.000 1.029 169 V CB -0.593 31.302 31.823 0.121 0.000 0.843 169 V HN 0.547 nan 8.190 nan 0.000 0.438 170 G N 1.375 110.113 108.800 -0.103 0.000 3.068 170 G HA2 -0.185 3.780 3.960 0.009 0.000 0.685 170 G HA3 -0.185 3.780 3.960 0.009 0.000 0.685 170 G C -0.704 174.274 174.900 0.129 0.000 1.142 170 G CA 0.083 45.118 45.100 -0.109 0.000 0.977 170 G HN 0.667 nan 8.290 nan 0.000 0.567 171 I N 2.138 122.877 120.570 0.282 0.000 2.307 171 I HA 0.231 4.407 4.170 0.009 0.000 0.289 171 I C 1.379 177.601 176.117 0.175 0.000 1.021 171 I CA -0.440 60.961 61.300 0.168 0.000 1.224 171 I CB 1.516 39.483 38.000 -0.054 0.000 1.376 171 I HN 0.878 nan 8.210 nan 0.000 0.470 172 E N 5.565 125.874 120.200 0.181 0.000 2.028 172 E HA -0.064 4.292 4.350 0.009 0.000 0.190 172 E C 0.754 177.413 176.600 0.098 0.000 0.984 172 E CA 1.200 57.676 56.400 0.125 0.000 0.800 172 E CB 0.375 30.144 29.700 0.114 0.000 0.758 172 E HN 0.616 nan 8.360 nan 0.000 0.448 173 K N -0.343 120.134 120.400 0.128 0.000 2.568 173 K HA 0.628 4.954 4.320 0.009 0.000 0.273 173 K C -0.547 176.154 176.600 0.168 0.000 0.951 173 K CA -0.347 56.006 56.287 0.110 0.000 0.854 173 K CB 1.536 34.093 32.500 0.096 0.000 1.424 173 K HN 0.228 nan 8.250 nan 0.000 0.427 174 G N 0.366 109.251 108.800 0.142 0.000 2.746 174 G HA2 0.618 4.583 3.960 0.009 0.000 0.297 174 G HA3 0.618 4.583 3.960 0.009 0.000 0.297 174 G C -1.950 173.045 174.900 0.159 0.000 1.426 174 G CA -0.513 44.701 45.100 0.191 0.000 0.989 174 G HN 0.780 nan 8.290 nan 0.000 0.520 175 F N 2.752 122.743 119.950 0.069 0.000 2.427 175 F HA 0.723 5.255 4.527 0.010 0.000 0.346 175 F C 0.240 176.057 175.800 0.029 0.000 1.120 175 F CA -1.075 56.945 58.000 0.034 0.000 1.033 175 F CB 1.999 41.009 39.000 0.018 0.000 1.126 175 F HN 0.354 nan 8.300 nan 0.000 0.462 176 M N 6.075 125.344 119.600 -0.552 0.000 2.167 176 M HA 0.385 4.870 4.480 0.009 0.000 0.333 176 M C -1.413 174.751 176.300 -0.227 0.000 1.030 176 M CA -0.110 55.033 55.300 -0.263 0.000 0.963 176 M CB 1.235 33.694 32.600 -0.236 0.000 1.589 176 M HN 0.576 nan 8.290 nan 0.000 0.431 177 T N 3.038 117.607 114.554 0.025 0.000 2.758 177 T HA 0.290 4.645 4.350 0.009 0.000 0.285 177 T C -0.346 174.364 174.700 0.018 0.000 0.981 177 T CA -0.244 61.895 62.100 0.065 0.000 0.965 177 T CB 1.240 70.186 68.868 0.131 0.000 0.927 177 T HN 0.686 nan 8.240 nan 0.000 0.448 178 T N 4.740 119.314 114.554 0.034 0.000 2.749 178 T HA 0.485 4.840 4.350 0.009 0.000 0.287 178 T C -0.087 174.663 174.700 0.082 0.000 0.970 178 T CA -0.885 61.264 62.100 0.081 0.000 0.980 178 T CB -0.071 68.905 68.868 0.181 0.000 0.924 178 T HN 0.340 nan 8.240 nan 0.000 0.456 179 I N 6.446 127.035 120.570 0.033 0.000 2.297 179 I HA 0.318 4.493 4.170 0.009 0.000 0.291 179 I C 0.403 176.536 176.117 0.026 0.000 1.033 179 I CA -0.533 60.782 61.300 0.024 0.000 1.253 179 I CB 0.214 38.200 38.000 -0.023 0.000 1.396 179 I HN 0.638 nan 8.210 nan 0.000 0.476 180 H N 4.305 123.359 119.070 -0.027 0.000 2.572 180 H HA 0.428 4.989 4.556 0.010 0.000 0.359 180 H C -0.538 174.759 175.328 -0.052 0.000 1.134 180 H CA -0.277 55.741 56.048 -0.049 0.000 1.187 180 H CB 2.207 31.961 29.762 -0.014 0.000 1.597 180 H HN 0.495 nan 8.280 nan 0.000 0.524 181 S N 2.688 118.364 115.700 -0.039 0.000 2.585 181 S HA 0.063 4.539 4.470 0.009 0.000 0.273 181 S C -0.525 174.147 174.600 0.121 0.000 1.339 181 S CA -0.495 57.660 58.200 -0.076 0.000 1.028 181 S CB 0.007 63.068 63.200 -0.231 0.000 0.906 181 S HN 0.450 nan 8.310 nan 0.000 0.528 182 Y N 0.687 121.053 120.300 0.110 0.000 2.597 182 Y HA 0.420 4.976 4.550 0.010 0.000 0.336 182 Y C 0.772 176.730 175.900 0.097 0.000 1.216 182 Y CA -0.978 57.176 58.100 0.089 0.000 1.463 182 Y CB -0.796 37.695 38.460 0.052 0.000 1.303 182 Y HN 0.554 nan 8.280 nan 0.000 0.576 183 T N -0.933 113.796 114.554 0.291 0.000 2.927 183 T HA 0.531 4.887 4.350 0.009 0.000 0.286 183 T C 1.239 176.044 174.700 0.175 0.000 1.040 183 T CA -0.548 61.677 62.100 0.208 0.000 1.010 183 T CB 1.322 70.261 68.868 0.118 0.000 1.177 183 T HN 0.868 nan 8.240 nan 0.000 0.546 184 G N 0.529 109.413 108.800 0.141 0.000 2.479 184 G HA2 -0.180 3.786 3.960 0.009 0.000 0.220 184 G HA3 -0.180 3.786 3.960 0.009 0.000 0.220 184 G C 1.016 175.973 174.900 0.096 0.000 1.115 184 G CA 0.967 46.134 45.100 0.113 0.000 0.757 184 G HN 0.968 nan 8.290 nan 0.000 0.560 185 D N -0.262 120.199 120.400 0.101 0.000 2.328 185 D HA 0.016 4.661 4.640 0.009 0.000 0.226 185 D C 0.624 177.028 176.300 0.172 0.000 1.066 185 D CA 0.057 54.137 54.000 0.133 0.000 0.861 185 D CB 0.065 40.947 40.800 0.135 0.000 0.912 185 D HN 0.314 nan 8.370 nan 0.000 0.521 186 Q N 0.979 120.835 119.800 0.094 0.000 2.257 186 Q HA 0.479 4.825 4.340 0.009 0.000 0.262 186 Q C -2.412 173.593 176.000 0.009 0.000 0.997 186 Q CA -1.754 54.068 55.803 0.031 0.000 0.873 186 Q CB 2.257 31.002 28.738 0.013 0.000 1.312 186 Q HN 0.133 nan 8.270 nan 0.000 0.450 187 P HA 0.134 nan 4.420 nan 0.000 0.287 187 P C 0.264 177.521 177.300 -0.073 0.000 1.292 187 P CA -0.559 62.531 63.100 -0.017 0.000 0.879 187 P CB 1.325 33.038 31.700 0.020 0.000 1.214 188 V N -1.571 118.300 119.914 -0.071 0.000 2.719 188 V HA 0.170 4.296 4.120 0.009 0.000 0.252 188 V C 0.773 176.827 176.094 -0.066 0.000 1.065 188 V CA 1.037 63.278 62.300 -0.099 0.000 1.086 188 V CB -0.881 30.893 31.823 -0.081 0.000 0.700 188 V HN 0.243 nan 8.190 nan 0.000 0.467 189 L N 0.098 121.298 121.223 -0.038 0.000 2.350 189 L HA 0.547 4.893 4.340 0.009 0.000 0.260 189 L C -0.987 175.874 176.870 -0.014 0.000 1.015 189 L CA -1.048 53.777 54.840 -0.024 0.000 0.821 189 L CB 1.957 44.007 42.059 -0.016 0.000 1.370 189 L HN 0.002 nan 8.230 nan 0.000 0.416 190 D N 1.602 121.996 120.400 -0.011 0.000 2.520 190 D HA 0.157 4.803 4.640 0.009 0.000 0.243 190 D C -0.044 176.260 176.300 0.007 0.000 1.160 190 D CA 0.882 54.879 54.000 -0.005 0.000 0.877 190 D CB 0.849 41.647 40.800 -0.005 0.000 1.150 190 D HN 0.415 nan 8.370 nan 0.000 0.494 191 T N 1.255 115.822 114.554 0.021 0.000 2.786 191 T HA 0.286 4.641 4.350 0.009 0.000 0.316 191 T C -0.657 174.084 174.700 0.069 0.000 1.503 191 T CA -0.873 61.248 62.100 0.036 0.000 1.019 191 T CB 1.041 69.930 68.868 0.034 0.000 1.415 191 T HN 0.273 nan 8.240 nan 0.000 0.496 192 M N 4.173 123.806 119.600 0.054 0.000 2.226 192 M HA 0.170 4.656 4.480 0.009 0.000 0.377 192 M C -0.637 175.728 176.300 0.108 0.000 1.309 192 M CA 1.009 56.344 55.300 0.058 0.000 0.874 192 M CB -0.529 32.085 32.600 0.022 0.000 1.902 192 M HN 0.663 nan 8.290 nan 0.000 0.485 193 H N 3.068 122.133 119.070 -0.008 0.000 3.064 193 H HA 0.419 4.981 4.556 0.009 0.000 0.352 193 H C 0.422 175.746 175.328 -0.006 0.000 1.260 193 H CA 0.241 56.286 56.048 -0.004 0.000 1.160 193 H CB 0.972 30.735 29.762 0.000 0.000 1.879 193 H HN 0.662 nan 8.280 nan 0.000 0.544 194 R N 1.536 121.966 120.500 -0.116 0.000 2.120 194 R HA -0.076 4.270 4.340 0.009 0.000 0.234 194 R C 0.390 176.790 176.300 0.167 0.000 1.123 194 R CA 2.023 58.133 56.100 0.017 0.000 0.975 194 R CB -0.432 29.831 30.300 -0.061 0.000 0.866 194 R HN 0.601 nan 8.270 nan 0.000 0.446 195 D N -1.300 119.350 120.400 0.418 0.000 2.505 195 D HA 0.295 4.940 4.640 0.009 0.000 0.249 195 D C 0.640 176.983 176.300 0.072 0.000 1.082 195 D CA -0.772 53.346 54.000 0.197 0.000 0.839 195 D CB 1.670 42.580 40.800 0.183 0.000 1.317 195 D HN -0.065 nan 8.370 nan 0.000 0.497 196 L N 3.508 124.705 121.223 -0.043 0.000 2.141 196 L HA -0.095 4.251 4.340 0.009 0.000 0.209 196 L C 1.689 178.452 176.870 -0.178 0.000 1.094 196 L CA 1.159 55.917 54.840 -0.137 0.000 0.763 196 L CB -0.794 41.135 42.059 -0.217 0.000 0.908 196 L HN 0.525 nan 8.230 nan 0.000 0.437 197 Y N 0.044 120.318 120.300 -0.044 0.000 2.070 197 Y HA -0.171 4.385 4.550 0.010 0.000 0.279 197 Y C 2.379 178.204 175.900 -0.125 0.000 1.134 197 Y CA 1.194 59.258 58.100 -0.061 0.000 1.113 197 Y CB -0.554 37.883 38.460 -0.038 0.000 0.981 197 Y HN -0.006 nan 8.280 nan 0.000 0.487 198 R N 0.157 120.629 120.500 -0.046 0.000 2.343 198 R HA 0.111 4.457 4.340 0.009 0.000 0.202 198 R C 1.397 177.380 176.300 -0.527 0.000 1.023 198 R CA 0.463 56.397 56.100 -0.277 0.000 1.084 198 R CB -0.271 29.812 30.300 -0.363 0.000 0.956 198 R HN 0.257 nan 8.270 nan 0.000 0.478 199 A N 0.460 123.087 122.820 -0.322 0.000 2.308 199 A HA 0.113 4.439 4.320 0.009 0.000 0.217 199 A C 0.377 177.915 177.584 -0.077 0.000 1.216 199 A CA -0.044 51.879 52.037 -0.191 0.000 0.864 199 A CB 0.306 19.277 19.000 -0.047 0.000 0.902 199 A HN 0.005 nan 8.150 nan 0.000 0.499 200 R N -0.210 120.251 120.500 -0.065 0.000 2.573 200 R HA 0.569 4.915 4.340 0.009 0.000 0.272 200 R C 0.194 176.475 176.300 -0.033 0.000 1.009 200 R CA -0.040 56.042 56.100 -0.029 0.000 1.059 200 R CB 0.332 30.630 30.300 -0.002 0.000 1.112 200 R HN 0.183 nan 8.270 nan 0.000 0.517 201 A N 1.397 124.201 122.820 -0.026 0.000 2.567 201 A HA 0.063 4.389 4.320 0.009 0.000 0.263 201 A C 1.381 178.938 177.584 -0.046 0.000 1.030 201 A CA 0.905 52.919 52.037 -0.039 0.000 0.833 201 A CB -0.274 18.710 19.000 -0.026 0.000 0.924 201 A HN 0.868 nan 8.150 nan 0.000 0.518 202 A N 3.053 125.817 122.820 -0.094 0.000 1.969 202 A HA 0.240 4.566 4.320 0.009 0.000 0.218 202 A C 1.979 179.536 177.584 -0.044 0.000 1.169 202 A CA 1.711 53.691 52.037 -0.095 0.000 0.635 202 A CB -0.236 18.637 19.000 -0.213 0.000 0.810 202 A HN 1.830 nan 8.150 nan 0.000 0.445 203 A N -1.173 121.589 122.820 -0.096 0.000 2.379 203 A HA 0.556 4.882 4.320 0.009 0.000 0.236 203 A C 1.297 178.909 177.584 0.046 0.000 1.272 203 A CA -0.020 52.030 52.037 0.022 0.000 0.886 203 A CB -0.224 18.761 19.000 -0.026 0.000 0.962 203 A HN 0.394 nan 8.150 nan 0.000 0.504 204 L N -1.238 120.000 121.223 0.026 0.000 2.731 204 L HA 0.271 4.617 4.340 0.009 0.000 0.240 204 L C 0.031 176.922 176.870 0.035 0.000 1.120 204 L CA 0.218 55.074 54.840 0.027 0.000 0.913 204 L CB 0.528 42.593 42.059 0.010 0.000 1.213 204 L HN 0.211 nan 8.230 nan 0.000 0.515 205 S N -0.116 115.611 115.700 0.045 0.000 2.607 205 S HA 0.571 5.047 4.470 0.009 0.000 0.273 205 S C -0.520 174.110 174.600 0.051 0.000 1.148 205 S CA -0.687 57.539 58.200 0.043 0.000 0.833 205 S CB 2.275 65.498 63.200 0.038 0.000 1.130 205 S HN 0.004 nan 8.310 nan 0.000 0.470 206 M N 2.264 121.888 119.600 0.040 0.000 2.146 206 M HA 0.449 4.935 4.480 0.009 0.000 0.352 206 M C -1.064 175.250 176.300 0.023 0.000 1.343 206 M CA 0.257 55.577 55.300 0.033 0.000 1.115 206 M CB -0.249 32.364 32.600 0.022 0.000 1.657 206 M HN 0.400 nan 8.290 nan 0.000 0.471 207 I N 5.534 126.111 120.570 0.013 0.000 2.410 207 I HA 0.389 4.565 4.170 0.009 0.000 0.286 207 I C -2.295 173.760 176.117 -0.104 0.000 1.009 207 I CA -2.071 59.223 61.300 -0.009 0.000 1.111 207 I CB 1.758 39.774 38.000 0.027 0.000 1.262 207 I HN 0.373 nan 8.210 nan 0.000 0.443 208 P HA 0.301 nan 4.420 nan 0.000 0.275 208 P C -0.420 176.543 177.300 -0.561 0.000 1.228 208 P CA -0.199 62.675 63.100 -0.376 0.000 0.786 208 P CB 1.276 32.696 31.700 -0.466 0.000 0.927 209 T N 0.118 114.480 114.554 -0.320 0.000 2.769 209 T HA 0.494 4.849 4.350 0.009 0.000 0.306 209 T C -1.056 173.586 174.700 -0.096 0.000 1.400 209 T CA -0.530 61.455 62.100 -0.191 0.000 1.007 209 T CB 0.619 69.431 68.868 -0.093 0.000 1.392 209 T HN 0.362 nan 8.240 nan 0.000 0.500 210 S N 0.922 116.603 115.700 -0.032 0.000 2.585 210 S HA 0.714 5.190 4.470 0.009 0.000 0.277 210 S C -0.185 174.398 174.600 -0.028 0.000 1.241 210 S CA -0.502 57.691 58.200 -0.011 0.000 1.041 210 S CB 1.469 64.684 63.200 0.024 0.000 0.987 210 S HN 0.841 nan 8.310 nan 0.000 0.512 211 T N 0.484 115.018 114.554 -0.033 0.000 2.916 211 T HA 0.600 4.956 4.350 0.009 0.000 0.298 211 T C 0.855 175.528 174.700 -0.045 0.000 1.031 211 T CA -0.194 61.880 62.100 -0.043 0.000 0.993 211 T CB 1.111 69.952 68.868 -0.046 0.000 1.045 211 T HN 0.865 nan 8.240 nan 0.000 0.454 212 G N 1.620 110.397 108.800 -0.040 0.000 3.042 212 G HA2 0.362 4.328 3.960 0.009 0.000 0.212 212 G HA3 0.362 4.328 3.960 0.009 0.000 0.212 212 G C 1.438 176.306 174.900 -0.053 0.000 1.166 212 G CA 0.541 45.618 45.100 -0.039 0.000 0.767 212 G HN 0.949 nan 8.290 nan 0.000 0.546 213 A N 1.016 123.798 122.820 -0.063 0.000 1.969 213 A HA 0.309 4.635 4.320 0.009 0.000 0.218 213 A C 2.695 180.224 177.584 -0.092 0.000 1.169 213 A CA 1.948 53.942 52.037 -0.071 0.000 0.635 213 A CB -0.427 18.529 19.000 -0.073 0.000 0.810 213 A HN 0.568 nan 8.150 nan 0.000 0.445 214 A N -0.200 122.550 122.820 -0.116 0.000 1.872 214 A HA -0.100 4.226 4.320 0.009 0.000 0.214 214 A C 2.091 179.612 177.584 -0.104 0.000 1.187 214 A CA 1.864 53.821 52.037 -0.134 0.000 0.614 214 A CB -0.447 18.436 19.000 -0.196 0.000 0.826 214 A HN 0.507 nan 8.150 nan 0.000 0.442 215 K N -0.209 120.139 120.400 -0.086 0.000 2.044 215 K HA -0.166 4.160 4.320 0.009 0.000 0.210 215 K C 2.122 178.682 176.600 -0.067 0.000 1.049 215 K CA 1.491 57.738 56.287 -0.066 0.000 0.927 215 K CB -0.354 32.117 32.500 -0.049 0.000 0.713 215 K HN 0.382 nan 8.250 nan 0.000 0.443 216 A N 0.258 123.040 122.820 -0.064 0.000 1.933 216 A HA -0.118 4.208 4.320 0.009 0.000 0.218 216 A C 2.168 179.709 177.584 -0.071 0.000 1.175 216 A CA 1.676 53.677 52.037 -0.060 0.000 0.628 216 A CB -0.531 18.441 19.000 -0.047 0.000 0.814 216 A HN 0.188 nan 8.150 nan 0.000 0.444 217 V N -0.104 119.762 119.914 -0.081 0.000 2.759 217 V HA -0.136 3.989 4.120 0.009 0.000 0.256 217 V C 2.651 178.684 176.094 -0.102 0.000 1.080 217 V CA 1.530 63.775 62.300 -0.091 0.000 1.101 217 V CB -1.207 30.556 31.823 -0.100 0.000 0.698 217 V HN 0.625 nan 8.190 nan 0.000 0.477 218 G N -0.364 108.378 108.800 -0.097 0.000 2.470 218 G HA2 -0.136 3.829 3.960 0.009 0.000 0.220 218 G HA3 -0.136 3.829 3.960 0.009 0.000 0.220 218 G C 1.459 176.300 174.900 -0.100 0.000 1.121 218 G CA 0.653 45.693 45.100 -0.099 0.000 0.766 218 G HN 0.476 nan 8.290 nan 0.000 0.553 219 L N 0.461 121.626 121.223 -0.096 0.000 2.200 219 L HA 0.026 4.372 4.340 0.009 0.000 0.200 219 L C 3.035 179.827 176.870 -0.130 0.000 1.072 219 L CA 0.724 55.501 54.840 -0.106 0.000 0.787 219 L CB -0.723 41.281 42.059 -0.092 0.000 0.957 219 L HN 0.182 nan 8.230 nan 0.000 0.459 220 V N -1.461 118.383 119.914 -0.116 0.000 2.469 220 V HA -0.167 3.959 4.120 0.009 0.000 0.251 220 V C 1.194 177.216 176.094 -0.121 0.000 1.064 220 V CA 1.172 63.401 62.300 -0.119 0.000 1.066 220 V CB -0.783 30.993 31.823 -0.078 0.000 0.667 220 V HN 0.286 nan 8.190 nan 0.000 0.461 221 L N 0.766 121.920 121.223 -0.116 0.000 2.445 221 L HA 0.401 4.747 4.340 0.009 0.000 0.252 221 L C -1.892 174.899 176.870 -0.132 0.000 1.105 221 L CA -1.511 53.259 54.840 -0.116 0.000 0.943 221 L CB 1.557 43.544 42.059 -0.120 0.000 1.277 221 L HN 0.056 nan 8.230 nan 0.000 0.465 222 P HA -0.173 nan 4.420 nan 0.000 0.221 222 P C 1.542 178.779 177.300 -0.104 0.000 1.145 222 P CA 1.359 64.391 63.100 -0.112 0.000 0.795 222 P CB 0.334 31.969 31.700 -0.109 0.000 0.775 223 E N -0.072 120.060 120.200 -0.115 0.000 2.265 223 E HA -0.130 4.226 4.350 0.009 0.000 0.196 223 E C 1.670 178.144 176.600 -0.210 0.000 0.996 223 E CA 1.048 57.371 56.400 -0.128 0.000 0.832 223 E CB -1.447 28.190 29.700 -0.106 0.000 0.756 223 E HN 0.294 nan 8.360 nan 0.000 0.491 224 L N -0.661 120.426 121.223 -0.228 0.000 2.728 224 L HA 0.210 4.555 4.340 0.009 0.000 0.238 224 L C 1.184 177.976 176.870 -0.130 0.000 1.143 224 L CA -0.350 54.359 54.840 -0.218 0.000 0.937 224 L CB 0.496 42.397 42.059 -0.263 0.000 1.225 224 L HN 0.055 nan 8.230 nan 0.000 0.507 225 K N 1.370 121.707 120.400 -0.105 0.000 2.504 225 K HA 0.007 4.333 4.320 0.009 0.000 0.278 225 K C 1.258 177.824 176.600 -0.057 0.000 1.025 225 K CA 1.119 57.360 56.287 -0.076 0.000 1.093 225 K CB 0.247 32.708 32.500 -0.064 0.000 0.873 225 K HN 0.288 nan 8.250 nan 0.000 0.483 226 G N 3.460 112.231 108.800 -0.048 0.000 2.189 226 G HA2 -0.270 3.696 3.960 0.009 0.000 0.267 226 G HA3 -0.270 3.696 3.960 0.009 0.000 0.267 226 G C 0.580 175.468 174.900 -0.020 0.000 0.975 226 G CA 0.598 45.681 45.100 -0.029 0.000 0.644 226 G HN 0.621 nan 8.290 nan 0.000 0.537 227 L N -0.437 120.765 121.223 -0.034 0.000 2.567 227 L HA 0.426 4.771 4.340 0.009 0.000 0.225 227 L C 0.938 177.802 176.870 -0.010 0.000 1.119 227 L CA 0.275 55.105 54.840 -0.017 0.000 0.871 227 L CB 0.011 42.050 42.059 -0.032 0.000 1.036 227 L HN 0.178 nan 8.230 nan 0.000 0.459 228 L N -0.800 120.399 121.223 -0.039 0.000 2.362 228 L HA 0.563 4.909 4.340 0.009 0.000 0.271 228 L C -1.016 175.802 176.870 -0.087 0.000 1.002 228 L CA -0.554 54.248 54.840 -0.063 0.000 0.818 228 L CB 2.128 44.126 42.059 -0.102 0.000 1.298 228 L HN -0.190 nan 8.230 nan 0.000 0.420 229 D N 0.260 120.566 120.400 -0.156 0.000 2.614 229 D HA 0.850 5.495 4.640 0.009 0.000 0.264 229 D C -0.896 174.962 176.300 -0.737 0.000 1.092 229 D CA -0.226 53.622 54.000 -0.253 0.000 1.071 229 D CB 2.850 43.644 40.800 -0.010 0.000 1.443 229 D HN 0.686 nan 8.370 nan 0.000 0.528 230 G N -0.868 107.505 108.800 -0.711 0.000 2.579 230 G HA2 0.572 4.538 3.960 0.009 0.000 0.292 230 G HA3 0.572 4.538 3.960 0.009 0.000 0.292 230 G C -1.279 173.444 174.900 -0.295 0.000 1.484 230 G CA -0.117 44.547 45.100 -0.727 0.000 0.813 230 G HN 0.774 nan 8.290 nan 0.000 0.515 231 V N -2.279 117.542 119.914 -0.155 0.000 3.181 231 V HA 0.972 5.098 4.120 0.009 0.000 0.307 231 V C -0.239 175.853 176.094 -0.005 0.000 1.310 231 V CA -0.482 61.820 62.300 0.002 0.000 1.067 231 V CB 1.231 33.137 31.823 0.139 0.000 1.081 231 V HN 1.595 nan 8.190 nan 0.000 0.453 232 S N -0.233 115.460 115.700 -0.012 0.000 2.599 232 S HA 0.854 5.330 4.470 0.009 0.000 0.294 232 S C -1.160 173.429 174.600 -0.019 0.000 1.094 232 S CA -0.769 57.432 58.200 0.001 0.000 0.931 232 S CB 1.581 64.774 63.200 -0.011 0.000 1.093 232 S HN 0.814 nan 8.310 nan 0.000 0.488 233 I N 3.446 124.024 120.570 0.012 0.000 2.439 233 I HA 0.466 4.641 4.170 0.009 0.000 0.285 233 I C -0.263 175.878 176.117 0.039 0.000 1.021 233 I CA -0.902 60.396 61.300 -0.002 0.000 1.091 233 I CB 1.664 39.663 38.000 -0.001 0.000 1.242 233 I HN 0.436 nan 8.210 nan 0.000 0.439 234 R N 5.256 125.774 120.500 0.031 0.000 2.308 234 R HA 0.602 4.948 4.340 0.009 0.000 0.305 234 R C -0.416 175.934 176.300 0.084 0.000 1.053 234 R CA -0.444 55.703 56.100 0.080 0.000 0.957 234 R CB 1.702 32.045 30.300 0.073 0.000 1.022 234 R HN 0.564 nan 8.270 nan 0.000 0.461 235 V N 0.001 119.974 119.914 0.100 0.000 3.102 235 V HA 0.574 4.699 4.120 0.009 0.000 0.312 235 V C -2.485 173.686 176.094 0.128 0.000 1.135 235 V CA -2.675 59.679 62.300 0.090 0.000 1.022 235 V CB 2.456 34.313 31.823 0.056 0.000 1.056 235 V HN 0.447 nan 8.190 nan 0.000 0.436 236 P HA 0.227 nan 4.420 nan 0.000 0.231 236 P C -0.234 177.114 177.300 0.080 0.000 1.756 236 P CA 0.462 63.695 63.100 0.222 0.000 0.990 236 P CB -0.782 31.020 31.700 0.169 0.000 1.973 237 T N -2.906 111.560 114.554 -0.146 0.000 2.893 237 T HA 0.471 4.826 4.350 0.009 0.000 0.291 237 T C -2.351 171.877 174.700 -0.786 0.000 1.028 237 T CA -2.484 59.440 62.100 -0.293 0.000 0.995 237 T CB 2.463 71.234 68.868 -0.162 0.000 1.051 237 T HN -0.175 nan 8.240 nan 0.000 0.470 238 P HA 0.177 nan 4.420 nan 0.000 0.235 238 P C -0.082 176.996 177.300 -0.370 0.000 1.177 238 P CA 0.437 63.120 63.100 -0.694 0.000 0.785 238 P CB 0.070 31.642 31.700 -0.214 0.000 0.885 239 N N -1.435 117.099 118.700 -0.276 0.000 2.935 239 N HA 0.337 5.083 4.740 0.009 0.000 0.248 239 N C -1.955 173.465 175.510 -0.151 0.000 1.276 239 N CA -0.291 52.659 53.050 -0.167 0.000 0.906 239 N CB 1.189 39.604 38.487 -0.120 0.000 1.564 239 N HN -0.281 nan 8.380 nan 0.000 0.500 240 V N 0.201 120.022 119.914 -0.154 0.000 3.313 240 V HA -0.043 4.082 4.120 0.009 0.000 0.477 240 V C -0.610 175.326 176.094 -0.264 0.000 0.682 240 V CA 0.071 62.282 62.300 -0.147 0.000 2.019 240 V CB -1.367 30.452 31.823 -0.006 0.000 2.473 240 V HN 0.808 nan 8.190 nan 0.000 0.500 241 S N 1.769 117.173 115.700 -0.493 0.000 2.732 241 S HA 0.962 5.437 4.470 0.009 0.000 0.293 241 S C -0.687 173.646 174.600 -0.445 0.000 1.159 241 S CA -0.297 57.506 58.200 -0.662 0.000 0.847 241 S CB 2.547 64.916 63.200 -1.386 0.000 1.169 241 S HN 1.743 nan 8.310 nan 0.000 0.501 242 V N 1.145 120.914 119.914 -0.241 0.000 2.924 242 V HA 0.511 4.637 4.120 0.009 0.000 0.300 242 V C -1.613 174.468 176.094 -0.021 0.000 1.227 242 V CA -0.478 61.714 62.300 -0.179 0.000 0.954 242 V CB 2.022 33.387 31.823 -0.764 0.000 1.055 242 V HN 0.674 nan 8.190 nan 0.000 0.429 243 V N 5.191 125.089 119.914 -0.028 0.000 2.383 243 V HA 0.454 4.580 4.120 0.009 0.000 0.275 243 V C -0.288 175.718 176.094 -0.147 0.000 1.036 243 V CA -0.267 62.005 62.300 -0.047 0.000 0.889 243 V CB 1.615 33.399 31.823 -0.065 0.000 0.985 243 V HN 0.871 nan 8.190 nan 0.000 0.459 244 D N 5.099 125.437 120.400 -0.102 0.000 2.427 244 D HA 0.324 4.969 4.640 0.009 0.000 0.226 244 D C -1.015 175.272 176.300 -0.022 0.000 1.076 244 D CA -0.367 53.574 54.000 -0.099 0.000 0.849 244 D CB 1.627 42.375 40.800 -0.087 0.000 1.052 244 D HN 0.341 nan 8.370 nan 0.000 0.515 245 L N 3.532 124.755 121.223 -0.001 0.000 2.305 245 L HA 0.475 4.821 4.340 0.009 0.000 0.284 245 L C -0.696 176.264 176.870 0.151 0.000 1.013 245 L CA -0.157 54.736 54.840 0.087 0.000 0.819 245 L CB 1.903 44.026 42.059 0.107 0.000 1.227 245 L HN 0.159 nan 8.230 nan 0.000 0.417 246 T N 6.422 121.076 114.554 0.167 0.000 2.770 246 T HA 0.649 5.004 4.350 0.009 0.000 0.283 246 T C -0.781 174.044 174.700 0.209 0.000 0.988 246 T CA -0.090 62.081 62.100 0.119 0.000 0.957 246 T CB 0.366 69.277 68.868 0.072 0.000 0.930 246 T HN 0.431 nan 8.240 nan 0.000 0.443 247 F N -0.213 119.768 119.950 0.051 0.000 2.613 247 F HA 0.809 5.342 4.527 0.009 0.000 0.314 247 F C -0.283 175.543 175.800 0.044 0.000 1.075 247 F CA -1.178 56.853 58.000 0.052 0.000 0.945 247 F CB 1.352 40.381 39.000 0.048 0.000 1.310 247 F HN 0.375 nan 8.300 nan 0.000 0.467 248 T N 1.678 116.328 114.554 0.160 0.000 2.795 248 T HA 0.741 5.096 4.350 0.009 0.000 0.282 248 T C -0.383 174.467 174.700 0.250 0.000 0.980 248 T CA -0.247 61.891 62.100 0.063 0.000 1.012 248 T CB 0.507 69.407 68.868 0.053 0.000 0.936 248 T HN 1.090 nan 8.240 nan 0.000 0.457 249 A N 4.557 127.469 122.820 0.153 0.000 2.310 249 A HA 0.470 4.795 4.320 0.009 0.000 0.299 249 A C 1.219 178.886 177.584 0.138 0.000 1.147 249 A CA -0.635 51.554 52.037 0.254 0.000 0.818 249 A CB 0.565 19.693 19.000 0.213 0.000 1.096 249 A HN 1.031 nan 8.150 nan 0.000 0.495 250 K N 0.274 120.750 120.400 0.126 0.000 2.211 250 K HA -0.071 4.254 4.320 0.009 0.000 0.203 250 K C 0.957 177.583 176.600 0.043 0.000 1.050 250 K CA 1.100 57.429 56.287 0.071 0.000 0.945 250 K CB 0.105 32.637 32.500 0.052 0.000 0.732 250 K HN 0.666 nan 8.250 nan 0.000 0.451 251 R N 0.593 121.119 120.500 0.043 0.000 2.750 251 R HA 0.155 4.500 4.340 0.009 0.000 0.281 251 R C -0.905 175.412 176.300 0.028 0.000 0.972 251 R CA -0.357 55.758 56.100 0.026 0.000 0.912 251 R CB 1.959 32.266 30.300 0.012 0.000 1.187 251 R HN -0.138 nan 8.270 nan 0.000 0.464 252 S N 1.605 117.314 115.700 0.016 0.000 2.575 252 S HA 0.050 4.526 4.470 0.009 0.000 0.295 252 S C -0.262 174.345 174.600 0.013 0.000 1.267 252 S CA 0.587 58.793 58.200 0.010 0.000 1.074 252 S CB 0.339 63.541 63.200 0.004 0.000 0.829 252 S HN 0.620 nan 8.310 nan 0.000 0.497 253 T N 2.359 116.921 114.554 0.013 0.000 2.696 253 T HA 0.772 5.128 4.350 0.009 0.000 0.291 253 T C -0.786 173.920 174.700 0.012 0.000 1.095 253 T CA -0.054 62.057 62.100 0.018 0.000 1.026 253 T CB 1.482 70.374 68.868 0.042 0.000 1.390 253 T HN 0.878 nan 8.240 nan 0.000 0.513 254 T N -0.859 113.706 114.554 0.018 0.000 2.865 254 T HA 0.564 4.919 4.350 0.009 0.000 0.294 254 T C 1.417 176.136 174.700 0.032 0.000 1.119 254 T CA -0.801 61.309 62.100 0.017 0.000 1.007 254 T CB 0.794 69.670 68.868 0.012 0.000 1.225 254 T HN 0.461 nan 8.240 nan 0.000 0.515 255 I N 0.552 121.143 120.570 0.034 0.000 2.163 255 I HA -0.167 4.009 4.170 0.009 0.000 0.243 255 I C 2.511 178.658 176.117 0.052 0.000 1.085 255 I CA 1.598 62.932 61.300 0.057 0.000 1.347 255 I CB -0.401 37.632 38.000 0.054 0.000 1.044 255 I HN 0.713 nan 8.210 nan 0.000 0.408 256 E N 0.637 120.854 120.200 0.029 0.000 2.077 256 E HA -0.238 4.118 4.350 0.009 0.000 0.193 256 E C 2.028 178.626 176.600 -0.003 0.000 0.989 256 E CA 1.041 57.448 56.400 0.012 0.000 0.800 256 E CB -0.208 29.496 29.700 0.007 0.000 0.746 256 E HN 0.413 nan 8.360 nan 0.000 0.452 257 E N 0.209 120.411 120.200 0.004 0.000 2.038 257 E HA -0.211 4.144 4.350 0.009 0.000 0.195 257 E C 2.034 178.625 176.600 -0.014 0.000 1.000 257 E CA 1.204 57.601 56.400 -0.005 0.000 0.803 257 E CB -0.121 29.583 29.700 0.006 0.000 0.750 257 E HN 0.239 nan 8.360 nan 0.000 0.448 258 I N 1.305 121.884 120.570 0.014 0.000 2.142 258 I HA -0.300 3.876 4.170 0.009 0.000 0.240 258 I C 2.112 178.171 176.117 -0.097 0.000 1.078 258 I CA 0.959 62.263 61.300 0.006 0.000 1.343 258 I CB -0.373 37.701 38.000 0.124 0.000 1.046 258 I HN 0.106 nan 8.210 nan 0.000 0.405 259 N N 0.500 119.177 118.700 -0.039 0.000 2.061 259 N HA -0.171 4.575 4.740 0.009 0.000 0.193 259 N C 1.841 177.225 175.510 -0.211 0.000 1.030 259 N CA 2.020 55.011 53.050 -0.098 0.000 0.856 259 N CB -0.911 37.589 38.487 0.021 0.000 1.023 259 N HN 0.303 nan 8.380 nan 0.000 0.424 260 T N 0.679 115.146 114.554 -0.144 0.000 2.720 260 T HA -0.085 4.271 4.350 0.009 0.000 0.268 260 T C 1.920 176.529 174.700 -0.153 0.000 1.037 260 T CA 1.434 63.447 62.100 -0.145 0.000 1.144 260 T CB -0.415 68.402 68.868 -0.085 0.000 0.864 260 T HN 0.382 nan 8.240 nan 0.000 0.444 261 A N 1.404 124.138 122.820 -0.144 0.000 1.930 261 A HA -0.018 4.307 4.320 0.009 0.000 0.217 261 A C 2.212 179.687 177.584 -0.181 0.000 1.175 261 A CA 0.931 52.887 52.037 -0.135 0.000 0.627 261 A CB -0.572 18.360 19.000 -0.113 0.000 0.815 261 A HN 0.369 nan 8.150 nan 0.000 0.443 262 I N 0.096 120.488 120.570 -0.296 0.000 2.127 262 I HA -0.237 3.938 4.170 0.009 0.000 0.241 262 I C 2.594 178.578 176.117 -0.222 0.000 1.075 262 I CA 1.551 62.634 61.300 -0.361 0.000 1.334 262 I CB -1.386 36.153 38.000 -0.769 0.000 1.040 262 I HN 0.381 nan 8.210 nan 0.000 0.405 263 R N 0.070 120.372 120.500 -0.329 0.000 2.083 263 R HA -0.148 4.197 4.340 0.009 0.000 0.237 263 R C 2.249 178.516 176.300 -0.055 0.000 1.137 263 R CA 2.058 57.957 56.100 -0.335 0.000 0.951 263 R CB -0.919 29.070 30.300 -0.519 0.000 0.851 263 R HN 0.370 nan 8.270 nan 0.000 0.434 264 T N 1.281 115.789 114.554 -0.076 0.000 2.635 264 T HA -0.219 4.136 4.350 0.009 0.000 0.267 264 T C 2.006 176.706 174.700 0.000 0.000 1.040 264 T CA 1.788 63.871 62.100 -0.028 0.000 1.156 264 T CB -0.368 68.473 68.868 -0.044 0.000 0.863 264 T HN 0.438 nan 8.240 nan 0.000 0.430 265 A N 1.303 124.111 122.820 -0.019 0.000 1.933 265 A HA 0.139 4.465 4.320 0.009 0.000 0.218 265 A C 2.623 180.238 177.584 0.052 0.000 1.175 265 A CA 1.908 53.947 52.037 0.003 0.000 0.628 265 A CB -1.055 17.931 19.000 -0.023 0.000 0.814 265 A HN 0.534 nan 8.150 nan 0.000 0.444 266 A N -1.098 121.779 122.820 0.095 0.000 1.969 266 A HA -0.137 4.188 4.320 0.009 0.000 0.218 266 A C 2.051 179.724 177.584 0.148 0.000 1.169 266 A CA 1.541 53.675 52.037 0.160 0.000 0.635 266 A CB -0.361 18.822 19.000 0.305 0.000 0.810 266 A HN 0.648 nan 8.150 nan 0.000 0.445 267 Q N -1.052 118.831 119.800 0.138 0.000 2.402 267 Q HA 0.157 4.503 4.340 0.009 0.000 0.206 267 Q C 1.512 177.556 176.000 0.074 0.000 0.919 267 Q CA 0.417 56.288 55.803 0.114 0.000 0.923 267 Q CB 0.274 29.082 28.738 0.117 0.000 1.048 267 Q HN 0.646 nan 8.270 nan 0.000 0.515 268 G N 0.119 108.954 108.800 0.059 0.000 3.345 268 G HA2 -0.035 3.931 3.960 0.009 0.000 0.202 268 G HA3 -0.035 3.931 3.960 0.009 0.000 0.202 268 G C 0.884 175.808 174.900 0.039 0.000 1.740 268 G CA 0.365 45.488 45.100 0.039 0.000 0.806 268 G HN 0.241 nan 8.290 nan 0.000 0.718 269 S N -0.423 115.292 115.700 0.025 0.000 2.481 269 S HA 0.109 4.585 4.470 0.009 0.000 0.231 269 S C 1.703 176.321 174.600 0.031 0.000 0.996 269 S CA 0.616 58.828 58.200 0.019 0.000 0.942 269 S CB -0.196 63.004 63.200 0.000 0.000 0.768 269 S HN 0.205 nan 8.310 nan 0.000 0.520 270 L N 0.943 122.194 121.223 0.046 0.000 2.872 270 L HA 0.357 4.703 4.340 0.009 0.000 0.245 270 L C 0.718 177.651 176.870 0.106 0.000 1.211 270 L CA -0.379 54.502 54.840 0.068 0.000 1.013 270 L CB 0.017 42.114 42.059 0.064 0.000 1.326 270 L HN 0.189 nan 8.230 nan 0.000 0.525 271 K N 1.019 121.478 120.400 0.098 0.000 2.511 271 K HA 0.107 4.433 4.320 0.009 0.000 0.280 271 K C 1.272 177.946 176.600 0.124 0.000 1.008 271 K CA 1.111 57.470 56.287 0.120 0.000 1.050 271 K CB 0.327 32.881 32.500 0.090 0.000 0.889 271 K HN 0.279 nan 8.250 nan 0.000 0.484 272 G N 3.597 112.502 108.800 0.175 0.000 2.205 272 G HA2 -0.269 3.697 3.960 0.009 0.000 0.261 272 G HA3 -0.269 3.697 3.960 0.009 0.000 0.261 272 G C 0.524 175.439 174.900 0.025 0.000 0.980 272 G CA 0.489 45.600 45.100 0.018 0.000 0.632 272 G HN 0.606 nan 8.290 nan 0.000 0.533 273 I N -0.658 120.020 120.570 0.180 0.000 3.039 273 I HA 0.467 4.642 4.170 0.009 0.000 0.270 273 I C 0.790 177.073 176.117 0.278 0.000 1.150 273 I CA 0.362 61.776 61.300 0.190 0.000 1.448 273 I CB 0.273 38.362 38.000 0.150 0.000 1.197 273 I HN 0.248 nan 8.210 nan 0.000 0.450 274 L N 0.182 121.564 121.223 0.264 0.000 2.346 274 L HA 0.603 4.949 4.340 0.009 0.000 0.276 274 L C -1.108 175.862 176.870 0.167 0.000 1.006 274 L CA -0.029 54.934 54.840 0.205 0.000 0.817 274 L CB 1.284 43.425 42.059 0.135 0.000 1.272 274 L HN -0.037 nan 8.230 nan 0.000 0.421 275 D N 1.610 122.025 120.400 0.025 0.000 2.636 275 D HA 0.551 5.196 4.640 0.009 0.000 0.275 275 D C -1.606 174.748 176.300 0.090 0.000 1.130 275 D CA 0.086 53.998 54.000 -0.146 0.000 1.031 275 D CB 1.759 42.120 40.800 -0.732 0.000 1.451 275 D HN 0.434 nan 8.370 nan 0.000 0.505 276 Y N -2.394 117.934 120.300 0.045 0.000 2.644 276 Y HA 0.683 5.236 4.550 0.005 0.000 0.338 276 Y C -0.988 174.988 175.900 0.127 0.000 1.119 276 Y CA -0.955 57.237 58.100 0.154 0.000 1.060 276 Y CB 1.583 40.141 38.460 0.163 0.000 1.294 276 Y HN 0.188 nan 8.280 nan 0.000 0.472 277 T N 0.321 115.096 114.554 0.368 0.000 2.916 277 T HA 0.326 4.682 4.350 0.009 0.000 0.298 277 T C -0.899 173.950 174.700 0.248 0.000 1.031 277 T CA -0.551 61.679 62.100 0.217 0.000 0.993 277 T CB 1.101 70.026 68.868 0.095 0.000 1.045 277 T HN 0.811 nan 8.240 nan 0.000 0.454 278 D N 2.850 123.382 120.400 0.221 0.000 2.363 278 D HA 0.179 4.824 4.640 0.009 0.000 0.214 278 D C 0.360 176.720 176.300 0.100 0.000 1.093 278 D CA 0.150 54.253 54.000 0.171 0.000 0.837 278 D CB 0.870 41.775 40.800 0.175 0.000 0.948 278 D HN 0.623 nan 8.370 nan 0.000 0.507 279 E N 0.756 120.984 120.200 0.047 0.000 2.250 279 E HA 0.250 4.606 4.350 0.009 0.000 0.265 279 E C -0.081 176.540 176.600 0.035 0.000 1.033 279 E CA -0.557 55.858 56.400 0.024 0.000 0.888 279 E CB 1.428 31.119 29.700 -0.015 0.000 1.151 279 E HN -0.184 nan 8.360 nan 0.000 0.412 280 K N 2.309 122.753 120.400 0.074 0.000 2.187 280 K HA 0.246 4.572 4.320 0.009 0.000 0.242 280 K C -0.438 176.233 176.600 0.119 0.000 1.179 280 K CA -0.021 56.359 56.287 0.155 0.000 1.097 280 K CB -0.107 32.469 32.500 0.126 0.000 1.634 280 K HN 0.178 nan 8.250 nan 0.000 0.335 281 L N 1.619 122.927 121.223 0.142 0.000 2.387 281 L HA 0.525 4.871 4.340 0.009 0.000 0.266 281 L C 0.370 177.324 176.870 0.139 0.000 1.059 281 L CA -1.225 53.625 54.840 0.017 0.000 0.801 281 L CB 1.232 43.166 42.059 -0.208 0.000 1.223 281 L HN 0.174 nan 8.230 nan 0.000 0.456 282 V N -2.457 117.406 119.914 -0.086 0.000 3.113 282 V HA 0.407 4.533 4.120 0.009 0.000 0.316 282 V C 0.943 176.795 176.094 -0.403 0.000 1.125 282 V CA -0.015 62.219 62.300 -0.110 0.000 1.026 282 V CB 1.471 33.267 31.823 -0.044 0.000 1.080 282 V HN 0.919 nan 8.190 nan 0.000 0.444 283 S N 0.469 115.878 115.700 -0.485 0.000 2.372 283 S HA -0.294 4.182 4.470 0.009 0.000 0.227 283 S C 1.920 176.384 174.600 -0.228 0.000 1.044 283 S CA 1.995 59.895 58.200 -0.499 0.000 1.050 283 S CB -1.719 61.426 63.200 -0.092 0.000 0.901 283 S HN 1.846 nan 8.310 nan 0.000 0.447 284 C N 1.292 120.475 119.300 -0.194 0.000 2.422 284 C HA 0.034 4.499 4.460 0.009 0.000 0.286 284 C C 1.919 176.765 174.990 -0.241 0.000 1.412 284 C CA 0.384 59.299 59.018 -0.172 0.000 1.786 284 C CB -1.465 26.191 27.740 -0.140 0.000 1.835 284 C HN 0.470 nan 8.230 nan 0.000 0.533 285 D N 0.410 120.565 120.400 -0.408 0.000 2.347 285 D HA 0.034 4.679 4.640 0.009 0.000 0.215 285 D C 1.129 176.990 176.300 -0.733 0.000 0.976 285 D CA 1.004 54.650 54.000 -0.590 0.000 0.884 285 D CB -0.261 40.071 40.800 -0.780 0.000 0.915 285 D HN 0.630 nan 8.370 nan 0.000 0.526 286 F N 0.136 119.942 119.950 -0.241 0.000 2.695 286 F HA 0.157 4.688 4.527 0.008 0.000 0.303 286 F C 0.857 176.635 175.800 -0.036 0.000 1.091 286 F CA -0.844 57.080 58.000 -0.127 0.000 1.300 286 F CB -0.379 38.538 39.000 -0.139 0.000 1.071 286 F HN -0.292 nan 8.300 nan 0.000 0.578 287 N N 0.245 118.964 118.700 0.031 0.000 2.458 287 N HA -0.064 4.682 4.740 0.009 0.000 0.258 287 N C 0.513 176.077 175.510 0.089 0.000 1.219 287 N CA 0.782 53.855 53.050 0.039 0.000 0.902 287 N CB 0.019 38.468 38.487 -0.064 0.000 1.076 287 N HN 0.268 nan 8.380 nan 0.000 0.455 288 H N -0.076 118.976 119.070 -0.029 0.000 3.080 288 H HA -0.228 4.334 4.556 0.009 0.000 0.254 288 H C -0.614 174.701 175.328 -0.023 0.000 1.179 288 H CA 0.991 56.877 56.048 -0.270 0.000 1.144 288 H CB -1.493 28.024 29.762 -0.408 0.000 1.261 288 H HN 0.566 nan 8.280 nan 0.000 0.333 289 N N 0.876 119.733 118.700 0.261 0.000 2.458 289 N HA 0.070 4.816 4.740 0.009 0.000 0.270 289 N C -1.638 174.182 175.510 0.517 0.000 1.102 289 N CA -1.019 52.257 53.050 0.376 0.000 0.967 289 N CB 1.274 39.991 38.487 0.384 0.000 1.078 289 N HN 0.153 nan 8.380 nan 0.000 0.471 290 P HA 0.039 nan 4.420 nan 0.000 0.241 290 P C -0.393 176.899 177.300 -0.014 0.000 1.191 290 P CA 0.439 63.589 63.100 0.084 0.000 0.771 290 P CB 0.165 31.833 31.700 -0.053 0.000 0.929 291 H N -0.655 118.495 119.070 0.134 0.000 2.679 291 H HA 0.189 4.749 4.556 0.007 0.000 0.369 291 H C 1.706 177.118 175.328 0.141 0.000 1.178 291 H CA 0.562 56.683 56.048 0.122 0.000 1.419 291 H CB 0.541 30.390 29.762 0.145 0.000 1.458 291 H HN -0.153 nan 8.280 nan 0.000 0.605 292 S N 0.533 116.376 115.700 0.239 0.000 2.436 292 S HA 0.186 4.662 4.470 0.009 0.000 0.228 292 S C 0.448 175.165 174.600 0.194 0.000 1.014 292 S CA 0.780 59.094 58.200 0.189 0.000 0.950 292 S CB 0.328 63.607 63.200 0.131 0.000 0.784 292 S HN 0.749 nan 8.310 nan 0.000 0.504 293 A N 0.662 123.615 122.820 0.222 0.000 2.517 293 A HA 0.702 5.028 4.320 0.009 0.000 0.297 293 A C -1.612 176.092 177.584 0.199 0.000 1.050 293 A CA -0.646 51.502 52.037 0.185 0.000 0.694 293 A CB 0.913 19.991 19.000 0.130 0.000 1.277 293 A HN 0.154 nan 8.150 nan 0.000 0.400 294 I N 2.068 122.746 120.570 0.180 0.000 2.439 294 I HA 0.362 4.538 4.170 0.009 0.000 0.283 294 I C -0.584 175.663 176.117 0.217 0.000 1.023 294 I CA -0.132 61.265 61.300 0.160 0.000 1.100 294 I CB 1.398 39.470 38.000 0.120 0.000 1.238 294 I HN 0.608 nan 8.210 nan 0.000 0.445 295 F N 5.522 125.553 119.950 0.136 0.000 2.427 295 F HA 0.304 4.837 4.527 0.011 0.000 0.352 295 F C 0.430 176.371 175.800 0.235 0.000 1.100 295 F CA -0.061 58.030 58.000 0.151 0.000 1.191 295 F CB 0.466 39.552 39.000 0.143 0.000 1.128 295 F HN 0.499 nan 8.300 nan 0.000 0.533 296 H N 6.039 124.977 119.070 -0.220 0.000 2.700 296 H HA 0.254 4.816 4.556 0.010 0.000 0.269 296 H C 0.806 176.114 175.328 -0.034 0.000 1.222 296 H CA -0.602 55.456 56.048 0.017 0.000 1.254 296 H CB 0.112 29.887 29.762 0.022 0.000 1.413 296 H HN 0.668 nan 8.280 nan 0.000 0.507 297 N N 2.921 121.836 118.700 0.358 0.000 2.094 297 N HA -0.207 4.539 4.740 0.009 0.000 0.191 297 N C 1.273 176.942 175.510 0.265 0.000 1.023 297 N CA 1.377 54.642 53.050 0.358 0.000 0.857 297 N CB -0.093 38.567 38.487 0.288 0.000 1.013 297 N HN 0.737 nan 8.380 nan 0.000 0.426 298 D N 0.378 120.973 120.400 0.325 0.000 2.203 298 D HA -0.143 4.502 4.640 0.009 0.000 0.199 298 D C 1.359 177.740 176.300 0.135 0.000 0.997 298 D CA 1.048 55.200 54.000 0.253 0.000 0.863 298 D CB 0.132 41.156 40.800 0.374 0.000 0.928 298 D HN 0.228 nan 8.370 nan 0.000 0.458 299 Q N -0.594 119.252 119.800 0.076 0.000 2.392 299 Q HA 0.083 4.428 4.340 0.009 0.000 0.203 299 Q C 0.106 176.072 176.000 -0.057 0.000 0.917 299 Q CA 0.247 56.005 55.803 -0.075 0.000 0.939 299 Q CB 0.298 28.884 28.738 -0.253 0.000 1.063 299 Q HN 0.193 nan 8.270 nan 0.000 0.516 300 T N 2.985 117.548 114.554 0.015 0.000 2.829 300 T HA 0.125 4.480 4.350 0.009 0.000 0.293 300 T C 0.252 174.973 174.700 0.036 0.000 0.970 300 T CA 0.379 62.519 62.100 0.066 0.000 1.168 300 T CB 0.482 69.473 68.868 0.205 0.000 0.911 300 T HN -0.101 nan 8.240 nan 0.000 0.535 301 K N 2.447 122.849 120.400 0.003 0.000 2.375 301 K HA 0.657 4.983 4.320 0.009 0.000 0.249 301 K C -1.227 175.349 176.600 -0.040 0.000 0.942 301 K CA -0.858 55.419 56.287 -0.017 0.000 0.806 301 K CB 2.768 35.248 32.500 -0.033 0.000 1.227 301 K HN 0.292 nan 8.250 nan 0.000 0.430 302 V N 3.828 123.719 119.914 -0.039 0.000 2.462 302 V HA 0.359 4.485 4.120 0.009 0.000 0.288 302 V C -0.317 175.746 176.094 -0.052 0.000 1.020 302 V CA -0.792 61.471 62.300 -0.061 0.000 0.857 302 V CB 1.380 33.179 31.823 -0.041 0.000 1.013 302 V HN 0.610 nan 8.190 nan 0.000 0.431 303 I N 3.949 124.480 120.570 -0.065 0.000 2.395 303 I HA 0.346 4.522 4.170 0.009 0.000 0.289 303 I C 0.938 177.028 176.117 -0.045 0.000 1.023 303 I CA -0.024 61.247 61.300 -0.049 0.000 1.350 303 I CB 0.507 38.477 38.000 -0.049 0.000 1.409 303 I HN 0.648 nan 8.210 nan 0.000 0.507 304 D N 5.245 125.627 120.400 -0.031 0.000 2.751 304 D HA -0.213 4.433 4.640 0.009 0.000 0.233 304 D C 1.279 177.564 176.300 -0.025 0.000 1.149 304 D CA 1.323 55.309 54.000 -0.024 0.000 0.682 304 D CB -0.776 40.010 40.800 -0.023 0.000 1.068 304 D HN 1.107 nan 8.370 nan 0.000 0.429 305 G N -0.571 108.213 108.800 -0.026 0.000 2.238 305 G HA2 -0.438 3.528 3.960 0.009 0.000 0.270 305 G HA3 -0.438 3.528 3.960 0.009 0.000 0.270 305 G C 0.914 175.796 174.900 -0.030 0.000 0.977 305 G CA 1.221 46.308 45.100 -0.022 0.000 0.639 305 G HN 0.559 nan 8.290 nan 0.000 0.544 306 Q N -1.793 117.979 119.800 -0.047 0.000 2.254 306 Q HA 0.479 4.825 4.340 0.009 0.000 0.259 306 Q C 0.425 176.357 176.000 -0.113 0.000 0.815 306 Q CA -0.188 55.583 55.803 -0.054 0.000 0.961 306 Q CB 0.809 29.533 28.738 -0.023 0.000 1.140 306 Q HN 0.438 nan 8.270 nan 0.000 0.502 307 L N 1.211 122.355 121.223 -0.131 0.000 2.280 307 L HA 0.447 4.793 4.340 0.009 0.000 0.287 307 L C -1.389 175.323 176.870 -0.264 0.000 1.023 307 L CA -0.285 54.442 54.840 -0.188 0.000 0.819 307 L CB 0.924 42.915 42.059 -0.113 0.000 1.212 307 L HN 0.092 nan 8.230 nan 0.000 0.420 308 C N 4.550 123.551 119.300 -0.499 0.000 2.561 308 C HA 0.784 5.250 4.460 0.009 0.000 0.319 308 C C -0.378 174.354 174.990 -0.431 0.000 1.198 308 C CA -0.992 57.707 59.018 -0.531 0.000 1.665 308 C CB 1.694 28.942 27.740 -0.821 0.000 2.258 308 C HN 0.801 nan 8.230 nan 0.000 0.493 309 R N 1.448 121.843 120.500 -0.175 0.000 2.575 309 R HA 0.804 5.150 4.340 0.009 0.000 0.293 309 R C -1.258 175.049 176.300 0.011 0.000 0.983 309 R CA -0.123 55.944 56.100 -0.056 0.000 0.887 309 R CB 1.924 32.187 30.300 -0.062 0.000 1.184 309 R HN 0.886 nan 8.270 nan 0.000 0.445 310 V N 1.273 121.215 119.914 0.046 0.000 3.001 310 V HA 0.752 4.878 4.120 0.009 0.000 0.314 310 V C -1.391 174.558 176.094 -0.242 0.000 1.099 310 V CA -1.120 61.131 62.300 -0.083 0.000 0.989 310 V CB 2.121 34.015 31.823 0.117 0.000 1.040 310 V HN 0.652 nan 8.190 nan 0.000 0.434 311 L N 2.512 123.448 121.223 -0.479 0.000 2.410 311 L HA 0.877 5.223 4.340 0.009 0.000 0.270 311 L C -1.109 175.394 176.870 -0.612 0.000 0.983 311 L CA -0.221 54.318 54.840 -0.503 0.000 0.822 311 L CB 2.090 43.837 42.059 -0.520 0.000 1.285 311 L HN 0.707 nan 8.230 nan 0.000 0.409 312 V N 3.767 123.364 119.914 -0.528 0.000 2.532 312 V HA 0.337 4.463 4.120 0.009 0.000 0.294 312 V C -0.912 175.009 176.094 -0.289 0.000 1.036 312 V CA -0.711 61.394 62.300 -0.324 0.000 0.876 312 V CB 1.235 33.004 31.823 -0.090 0.000 1.012 312 V HN 0.723 nan 8.190 nan 0.000 0.432 313 W N 4.274 125.481 121.300 -0.155 0.000 2.215 313 W HA 0.664 5.329 4.660 0.008 0.000 0.342 313 W C -0.178 176.384 176.519 0.072 0.000 1.237 313 W CA -0.182 57.033 57.345 -0.217 0.000 1.283 313 W CB 0.757 29.689 29.460 -0.880 0.000 1.131 313 W HN 0.704 nan 8.180 nan 0.000 0.606 314 Y N -0.695 119.696 120.300 0.152 0.000 2.436 314 Y HA 0.217 4.772 4.550 0.009 0.000 0.327 314 Y C -0.904 175.093 175.900 0.162 0.000 1.138 314 Y CA -1.657 56.530 58.100 0.144 0.000 1.042 314 Y CB 0.765 39.286 38.460 0.101 0.000 1.302 314 Y HN 0.290 nan 8.280 nan 0.000 0.439 315 D N 4.113 124.672 120.400 0.266 0.000 2.342 315 D HA -0.025 4.621 4.640 0.009 0.000 0.260 315 D C 0.624 177.051 176.300 0.212 0.000 1.278 315 D CA 0.225 54.346 54.000 0.202 0.000 0.910 315 D CB 0.669 41.666 40.800 0.329 0.000 1.079 315 D HN 0.862 nan 8.370 nan 0.000 0.496 316 N N 3.246 121.960 118.700 0.025 0.000 2.453 316 N HA -0.146 4.599 4.740 0.009 0.000 0.183 316 N C 0.749 176.389 175.510 0.218 0.000 1.041 316 N CA 0.710 53.832 53.050 0.120 0.000 0.900 316 N CB 0.205 38.644 38.487 -0.080 0.000 0.961 316 N HN 0.562 nan 8.380 nan 0.000 0.443 317 E N -0.248 120.109 120.200 0.263 0.000 2.132 317 E HA 0.020 4.376 4.350 0.009 0.000 0.193 317 E C 1.496 178.298 176.600 0.336 0.000 0.951 317 E CA -0.061 56.528 56.400 0.315 0.000 0.843 317 E CB -0.132 29.799 29.700 0.384 0.000 0.807 317 E HN 0.337 nan 8.360 nan 0.000 0.467 318 W N 1.655 123.020 121.300 0.108 0.000 2.418 318 W HA -0.047 4.618 4.660 0.008 0.000 0.292 318 W C 1.924 178.450 176.519 0.012 0.000 1.213 318 W CA 1.465 58.788 57.345 -0.036 0.000 1.283 318 W CB 0.017 29.414 29.460 -0.105 0.000 1.119 318 W HN 0.103 nan 8.180 nan 0.000 0.542 319 G N 0.592 109.504 108.800 0.186 0.000 2.480 319 G HA2 -0.376 3.590 3.960 0.009 0.000 0.216 319 G HA3 -0.376 3.590 3.960 0.009 0.000 0.216 319 G C 1.311 176.236 174.900 0.042 0.000 1.200 319 G CA 1.085 46.249 45.100 0.106 0.000 0.782 319 G HN 0.274 nan 8.290 nan 0.000 0.554 320 F N 2.212 122.167 119.950 0.008 0.000 2.095 320 F HA -0.127 4.406 4.527 0.010 0.000 0.298 320 F C 3.009 178.742 175.800 -0.112 0.000 1.104 320 F CA 1.950 59.941 58.000 -0.014 0.000 1.232 320 F CB -0.302 38.735 39.000 0.061 0.000 0.987 320 F HN 0.163 nan 8.300 nan 0.000 0.475 321 S N 0.511 116.156 115.700 -0.092 0.000 2.370 321 S HA -0.212 4.264 4.470 0.009 0.000 0.226 321 S C 1.788 176.115 174.600 -0.455 0.000 1.033 321 S CA 1.347 59.380 58.200 -0.279 0.000 1.011 321 S CB -0.592 62.442 63.200 -0.276 0.000 0.852 321 S HN 0.502 nan 8.310 nan 0.000 0.457 322 N N 1.009 119.367 118.700 -0.569 0.000 2.166 322 N HA -0.040 4.706 4.740 0.009 0.000 0.186 322 N C 1.735 176.979 175.510 -0.443 0.000 1.019 322 N CA 0.760 53.486 53.050 -0.541 0.000 0.856 322 N CB -0.156 37.985 38.487 -0.577 0.000 0.993 322 N HN 0.212 nan 8.380 nan 0.000 0.426 323 R N 0.907 121.163 120.500 -0.406 0.000 2.120 323 R HA 0.040 4.385 4.340 0.009 0.000 0.234 323 R C 2.094 178.113 176.300 -0.469 0.000 1.123 323 R CA 0.578 56.431 56.100 -0.412 0.000 0.975 323 R CB -0.609 29.510 30.300 -0.301 0.000 0.866 323 R HN 0.331 nan 8.270 nan 0.000 0.446 324 M N -0.292 118.997 119.600 -0.519 0.000 2.202 324 M HA -0.180 4.305 4.480 0.009 0.000 0.262 324 M C 2.372 178.486 176.300 -0.310 0.000 1.063 324 M CA 1.230 56.280 55.300 -0.418 0.000 1.097 324 M CB -0.908 31.467 32.600 -0.375 0.000 1.382 324 M HN 0.145 nan 8.290 nan 0.000 0.413 325 C N 0.502 119.602 119.300 -0.334 0.000 2.453 325 C HA -0.132 4.333 4.460 0.009 0.000 0.277 325 C C 2.325 177.113 174.990 -0.336 0.000 1.262 325 C CA 0.638 59.483 59.018 -0.288 0.000 1.718 325 C CB -1.013 26.555 27.740 -0.286 0.000 2.031 325 C HN 0.528 nan 8.230 nan 0.000 0.480 326 D N 0.716 120.808 120.400 -0.513 0.000 2.117 326 D HA -0.109 4.536 4.640 0.009 0.000 0.197 326 D C 2.162 178.087 176.300 -0.625 0.000 0.987 326 D CA 1.689 55.210 54.000 -0.799 0.000 0.829 326 D CB -0.771 39.093 40.800 -1.561 0.000 0.961 326 D HN 0.426 nan 8.370 nan 0.000 0.460 327 T N 0.882 115.176 114.554 -0.434 0.000 2.746 327 T HA -0.096 4.259 4.350 0.009 0.000 0.267 327 T C 2.046 176.744 174.700 -0.003 0.000 1.039 327 T CA 1.500 63.532 62.100 -0.113 0.000 1.142 327 T CB -0.278 68.531 68.868 -0.099 0.000 0.866 327 T HN 0.205 nan 8.240 nan 0.000 0.444 328 A N 1.058 123.849 122.820 -0.047 0.000 1.877 328 A HA -0.074 4.252 4.320 0.009 0.000 0.216 328 A C 2.591 180.197 177.584 0.038 0.000 1.186 328 A CA 1.578 53.637 52.037 0.037 0.000 0.620 328 A CB -1.088 17.882 19.000 -0.050 0.000 0.822 328 A HN 0.351 nan 8.150 nan 0.000 0.443 329 V N -0.100 119.787 119.914 -0.045 0.000 2.295 329 V HA -0.256 3.870 4.120 0.009 0.000 0.246 329 V C 3.053 179.173 176.094 0.043 0.000 1.049 329 V CA 2.017 64.297 62.300 -0.032 0.000 1.024 329 V CB -1.348 30.422 31.823 -0.088 0.000 0.648 329 V HN 0.619 nan 8.190 nan 0.000 0.447 330 A N -0.695 122.172 122.820 0.078 0.000 1.972 330 A HA -0.220 4.106 4.320 0.009 0.000 0.219 330 A C 2.137 179.877 177.584 0.260 0.000 1.169 330 A CA 1.831 53.975 52.037 0.179 0.000 0.635 330 A CB -0.622 18.528 19.000 0.250 0.000 0.810 330 A HN 0.489 nan 8.150 nan 0.000 0.446 331 F N 0.879 120.859 119.950 0.050 0.000 2.163 331 F HA 0.079 4.612 4.527 0.009 0.000 0.297 331 F C 2.551 178.375 175.800 0.040 0.000 1.094 331 F CA 0.382 58.416 58.000 0.057 0.000 1.290 331 F CB -0.971 38.050 39.000 0.036 0.000 1.017 331 F HN 0.265 nan 8.300 nan 0.000 0.483 332 A N 0.548 123.402 122.820 0.057 0.000 1.986 332 A HA -0.254 4.072 4.320 0.009 0.000 0.220 332 A C 2.157 179.725 177.584 -0.026 0.000 1.171 332 A CA 1.875 53.865 52.037 -0.077 0.000 0.640 332 A CB -0.801 18.162 19.000 -0.062 0.000 0.811 332 A HN 0.479 nan 8.150 nan 0.000 0.451 333 K N -0.357 120.071 120.400 0.047 0.000 2.504 333 K HA -0.050 4.276 4.320 0.009 0.000 0.195 333 K C 1.418 178.056 176.600 0.062 0.000 1.036 333 K CA 1.319 57.635 56.287 0.050 0.000 0.984 333 K CB -0.232 32.310 32.500 0.069 0.000 0.788 333 K HN 0.735 nan 8.250 nan 0.000 0.488 334 T N -2.106 112.500 114.554 0.088 0.000 3.069 334 T HA 0.235 4.591 4.350 0.009 0.000 0.252 334 T C 0.935 175.661 174.700 0.043 0.000 1.053 334 T CA -0.369 61.794 62.100 0.104 0.000 0.964 334 T CB -0.087 68.915 68.868 0.223 0.000 1.005 334 T HN -0.078 nan 8.240 nan 0.000 0.532 335 I N 0.000 120.552 120.570 -0.029 0.000 2.984 335 I HA 0.000 4.176 4.170 0.009 0.000 0.288 335 I CA 0.000 61.263 61.300 -0.062 0.000 1.566 335 I CB 0.000 37.925 38.000 -0.125 0.000 1.214 335 I HN 0.000 nan 8.210 nan 0.000 0.494