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 2b34_1_G DATA FIRST_RESID 8 DATA SEQUENCE ARINPTNSAL FVCDLQEKFA SNIKYFPEII TTSRRLIDAA RILSIPTIVT DATA SEQUENCE EQYPKGLGHT VPTLKEGLAE NTPIFDKTKF SMCIPPTEDT LKKVQNVILV DATA SEQUENCE GIEAHVCVLQ TTYDLLERGL NVHVVVDAVS SRSHTDRHFA FKQMEQAGAI DATA SEQUENCE LTTSEATILG LVGGSDHPKF KEVQKLILTS APDTGLVPLS KL 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.645 177.584 0.101 0.000 1.274 8 A CA 0.000 52.090 52.037 0.088 0.000 0.836 8 A CB 0.000 19.072 19.000 0.121 0.000 0.831 9 R N 2.528 123.059 120.500 0.052 0.000 2.288 9 R HA 0.470 4.810 4.340 0.000 0.000 0.326 9 R C 0.065 176.348 176.300 -0.028 0.000 0.959 9 R CA -0.600 55.508 56.100 0.013 0.000 0.834 9 R CB 0.650 30.954 30.300 0.007 0.000 1.157 9 R HN 0.894 nan 8.270 nan 0.000 0.470 10 I N 0.573 121.081 120.570 -0.104 0.000 2.634 10 I HA 0.316 4.486 4.170 0.000 0.000 0.284 10 I C -0.023 176.039 176.117 -0.091 0.000 1.124 10 I CA -0.527 60.678 61.300 -0.158 0.000 1.417 10 I CB 0.561 38.361 38.000 -0.335 0.000 1.396 10 I HN 0.507 nan 8.210 nan 0.000 0.571 11 N N 3.842 122.506 118.700 -0.061 0.000 2.610 11 N HA 0.526 5.267 4.740 0.000 0.000 0.264 11 N C -2.655 172.843 175.510 -0.019 0.000 1.348 11 N CA -2.040 50.991 53.050 -0.033 0.000 0.819 11 N CB 1.333 39.819 38.487 -0.003 0.000 1.521 11 N HN 0.169 nan 8.380 nan 0.000 0.497 12 P HA -0.094 nan 4.420 nan 0.000 0.223 12 P C 0.757 178.072 177.300 0.025 0.000 1.144 12 P CA 1.600 64.709 63.100 0.015 0.000 0.783 12 P CB -0.005 31.720 31.700 0.043 0.000 0.771 13 T N -4.257 110.313 114.554 0.027 0.000 3.051 13 T HA -0.010 4.340 4.350 0.000 0.000 0.255 13 T C 1.255 175.969 174.700 0.024 0.000 1.085 13 T CA 0.591 62.708 62.100 0.028 0.000 1.109 13 T CB -0.738 68.147 68.868 0.029 0.000 0.921 13 T HN 0.097 nan 8.240 nan 0.000 0.488 14 N N 0.485 119.194 118.700 0.016 0.000 2.187 14 N HA 0.208 4.948 4.740 0.000 0.000 0.212 14 N C -0.468 175.051 175.510 0.015 0.000 1.152 14 N CA -0.511 52.548 53.050 0.016 0.000 0.872 14 N CB 0.499 38.993 38.487 0.012 0.000 1.025 14 N HN 0.235 nan 8.380 nan 0.000 0.514 15 S N -0.390 115.318 115.700 0.013 0.000 2.568 15 S HA 0.883 5.354 4.470 0.000 0.000 0.293 15 S C -0.987 173.644 174.600 0.051 0.000 1.089 15 S CA -0.699 57.509 58.200 0.013 0.000 0.945 15 S CB 1.958 65.140 63.200 -0.030 0.000 1.077 15 S HN 0.464 nan 8.310 nan 0.000 0.485 16 A N 1.231 124.101 122.820 0.083 0.000 2.435 16 A HA 0.804 5.125 4.320 0.000 0.000 0.304 16 A C -1.409 176.300 177.584 0.209 0.000 1.064 16 A CA -0.641 51.495 52.037 0.166 0.000 0.727 16 A CB 1.038 20.204 19.000 0.277 0.000 1.284 16 A HN 0.685 nan 8.150 nan 0.000 0.415 17 L N 1.680 123.032 121.223 0.215 0.000 2.264 17 L HA 0.715 5.055 4.340 0.000 0.000 0.289 17 L C -1.661 175.410 176.870 0.335 0.000 1.044 17 L CA -0.099 54.868 54.840 0.211 0.000 0.807 17 L CB 0.139 42.256 42.059 0.097 0.000 1.192 17 L HN 0.493 nan 8.230 nan 0.000 0.425 18 F N 4.821 124.792 119.950 0.036 0.000 2.427 18 F HA 0.500 5.027 4.527 0.000 0.000 0.346 18 F C -0.120 175.698 175.800 0.030 0.000 1.120 18 F CA -0.686 57.340 58.000 0.043 0.000 1.033 18 F CB 1.863 40.895 39.000 0.054 0.000 1.126 18 F HN 0.098 nan 8.300 nan 0.000 0.462 19 V N 3.719 123.677 119.914 0.073 0.000 2.313 19 V HA 0.157 4.277 4.120 0.000 0.000 0.278 19 V C -0.324 175.790 176.094 0.034 0.000 1.017 19 V CA -0.812 61.513 62.300 0.041 0.000 0.823 19 V CB 1.268 33.087 31.823 -0.007 0.000 1.010 19 V HN 0.855 nan 8.190 nan 0.000 0.443 20 C N 5.814 125.147 119.300 0.054 0.000 2.252 20 C HA 0.294 4.754 4.460 0.000 0.000 0.342 20 C C 0.715 175.694 174.990 -0.018 0.000 1.110 20 C CA -0.494 58.548 59.018 0.040 0.000 1.581 20 C CB -2.006 25.765 27.740 0.052 0.000 2.087 20 C HN 1.014 nan 8.230 nan 0.000 0.500 21 D N 3.154 123.544 120.400 -0.016 0.000 2.708 21 D HA -0.209 4.431 4.640 0.000 0.000 0.236 21 D C -0.078 176.157 176.300 -0.108 0.000 1.146 21 D CA 0.863 54.827 54.000 -0.060 0.000 0.662 21 D CB -1.080 39.651 40.800 -0.114 0.000 1.059 21 D HN 0.643 nan 8.370 nan 0.000 0.428 22 L N 0.642 121.855 121.223 -0.016 0.000 2.415 22 L HA 0.092 4.433 4.340 0.000 0.000 0.269 22 L C 1.068 178.039 176.870 0.169 0.000 1.244 22 L CA 0.325 55.201 54.840 0.059 0.000 1.113 22 L CB -0.045 42.021 42.059 0.011 0.000 1.352 22 L HN -0.031 nan 8.230 nan 0.000 0.433 23 Q N 0.467 120.400 119.800 0.223 0.000 2.248 23 Q HA 0.226 4.567 4.340 0.000 0.000 0.263 23 Q C 0.561 176.770 176.000 0.348 0.000 1.007 23 Q CA -0.685 55.289 55.803 0.286 0.000 0.877 23 Q CB 2.040 30.956 28.738 0.296 0.000 1.315 23 Q HN 0.348 nan 8.270 nan 0.000 0.454 24 E N 0.751 121.089 120.200 0.230 0.000 2.106 24 E HA -0.161 4.189 4.350 0.000 0.000 0.192 24 E C 1.025 177.635 176.600 0.016 0.000 0.984 24 E CA 0.868 57.353 56.400 0.143 0.000 0.806 24 E CB 0.171 29.939 29.700 0.113 0.000 0.750 24 E HN 0.366 nan 8.360 nan 0.000 0.458 25 K N -0.017 120.391 120.400 0.013 0.000 2.442 25 K HA -0.068 4.252 4.320 0.000 0.000 0.198 25 K C 1.189 177.641 176.600 -0.247 0.000 1.042 25 K CA 0.581 56.796 56.287 -0.120 0.000 0.958 25 K CB 0.032 32.439 32.500 -0.155 0.000 0.766 25 K HN 0.087 nan 8.250 nan 0.000 0.474 26 F N 0.046 119.864 119.950 -0.220 0.000 2.789 26 F HA 0.070 4.597 4.527 0.000 0.000 0.300 26 F C 2.060 177.446 175.800 -0.691 0.000 1.132 26 F CA 0.036 57.851 58.000 -0.309 0.000 1.404 26 F CB -0.028 38.873 39.000 -0.165 0.000 1.114 26 F HN -0.010 nan 8.300 nan 0.000 0.584 27 A N 0.253 122.629 122.820 -0.740 0.000 1.892 27 A HA -0.265 4.055 4.320 0.000 0.000 0.218 27 A C 2.380 179.666 177.584 -0.498 0.000 1.188 27 A CA 2.426 53.806 52.037 -1.095 0.000 0.631 27 A CB -1.136 17.584 19.000 -0.467 0.000 0.822 27 A HN 0.386 nan 8.150 nan 0.000 0.447 28 S N -0.480 115.054 115.700 -0.277 0.000 2.461 28 S HA -0.031 4.440 4.470 0.000 0.000 0.228 28 S C 0.699 175.224 174.600 -0.124 0.000 1.005 28 S CA 0.981 59.090 58.200 -0.152 0.000 0.942 28 S CB -0.434 62.694 63.200 -0.119 0.000 0.776 28 S HN 0.608 nan 8.310 nan 0.000 0.514 29 N N 1.022 119.640 118.700 -0.137 0.000 2.467 29 N HA 0.418 5.158 4.740 0.000 0.000 0.278 29 N C -1.308 174.195 175.510 -0.011 0.000 1.306 29 N CA -0.158 52.845 53.050 -0.078 0.000 0.905 29 N CB 0.735 39.169 38.487 -0.088 0.000 1.236 29 N HN 0.291 nan 8.380 nan 0.000 0.509 30 I N 0.749 121.319 120.570 -0.000 0.000 2.534 30 I HA 0.241 4.411 4.170 0.000 0.000 0.288 30 I C -0.318 175.860 176.117 0.102 0.000 1.077 30 I CA -0.795 60.570 61.300 0.108 0.000 1.051 30 I CB 1.684 39.846 38.000 0.271 0.000 1.234 30 I HN -0.080 nan 8.210 nan 0.000 0.425 31 K N 5.860 126.286 120.400 0.042 0.000 2.412 31 K HA 0.110 4.430 4.320 0.000 0.000 0.281 31 K C -0.421 176.279 176.600 0.166 0.000 1.027 31 K CA -0.011 56.248 56.287 -0.047 0.000 0.989 31 K CB 0.038 32.465 32.500 -0.121 0.000 0.935 31 K HN 0.463 nan 8.250 nan 0.000 0.475 32 Y N -0.070 120.323 120.300 0.155 0.000 3.589 32 Y HA -0.286 4.265 4.550 0.000 0.000 0.218 32 Y C 0.949 176.942 175.900 0.155 0.000 1.234 32 Y CA 0.259 58.445 58.100 0.143 0.000 1.576 32 Y CB -2.792 35.742 38.460 0.124 0.000 1.487 32 Y HN 0.659 nan 8.280 nan 0.000 0.616 33 F N 1.489 121.517 119.950 0.129 0.000 2.069 33 F HA -0.098 4.430 4.527 0.000 0.000 0.298 33 F C -0.239 175.619 175.800 0.097 0.000 1.113 33 F CA 1.852 59.915 58.000 0.105 0.000 1.214 33 F CB -1.111 37.937 39.000 0.080 0.000 0.978 33 F HN 0.008 nan 8.300 nan 0.000 0.474 34 P HA -0.149 nan 4.420 nan 0.000 0.217 34 P C 1.215 178.510 177.300 -0.009 0.000 1.150 34 P CA 1.779 64.904 63.100 0.042 0.000 0.832 34 P CB -0.007 31.761 31.700 0.113 0.000 0.787 35 E N -0.702 119.536 120.200 0.063 0.000 2.051 35 E HA -0.149 4.201 4.350 0.000 0.000 0.192 35 E C 1.894 178.487 176.600 -0.011 0.000 0.991 35 E CA 0.966 57.398 56.400 0.053 0.000 0.799 35 E CB -1.076 28.701 29.700 0.130 0.000 0.748 35 E HN 0.158 nan 8.360 nan 0.000 0.449 36 I N 0.337 120.889 120.570 -0.030 0.000 2.286 36 I HA -0.220 3.950 4.170 0.000 0.000 0.248 36 I C 1.704 177.722 176.117 -0.165 0.000 1.115 36 I CA 0.740 61.992 61.300 -0.079 0.000 1.392 36 I CB -0.111 37.859 38.000 -0.050 0.000 1.065 36 I HN 0.147 nan 8.210 nan 0.000 0.418 37 I N -0.019 120.384 120.570 -0.277 0.000 2.163 37 I HA -0.251 3.919 4.170 0.000 0.000 0.240 37 I C 2.476 178.517 176.117 -0.127 0.000 1.081 37 I CA 1.568 62.712 61.300 -0.260 0.000 1.353 37 I CB -1.875 35.922 38.000 -0.338 0.000 1.054 37 I HN 0.217 nan 8.210 nan 0.000 0.407 38 T N 0.691 115.191 114.554 -0.090 0.000 2.665 38 T HA -0.191 4.160 4.350 0.000 0.000 0.268 38 T C 1.874 176.546 174.700 -0.048 0.000 1.035 38 T CA 2.310 64.379 62.100 -0.052 0.000 1.151 38 T CB -0.550 68.300 68.868 -0.030 0.000 0.862 38 T HN 0.352 nan 8.240 nan 0.000 0.438 39 T N 1.725 116.250 114.554 -0.049 0.000 2.857 39 T HA -0.034 4.316 4.350 0.000 0.000 0.266 39 T C 2.469 177.145 174.700 -0.040 0.000 1.048 39 T CA 1.166 63.242 62.100 -0.040 0.000 1.139 39 T CB -0.357 68.489 68.868 -0.036 0.000 0.874 39 T HN 0.306 nan 8.240 nan 0.000 0.455 40 S N 1.237 116.907 115.700 -0.050 0.000 2.382 40 S HA -0.116 4.354 4.470 0.000 0.000 0.228 40 S C 2.121 176.698 174.600 -0.038 0.000 1.027 40 S CA 1.089 59.264 58.200 -0.041 0.000 0.991 40 S CB -0.246 62.920 63.200 -0.057 0.000 0.823 40 S HN 0.278 nan 8.310 nan 0.000 0.469 41 R N 1.760 122.233 120.500 -0.045 0.000 2.096 41 R HA 0.048 4.388 4.340 0.000 0.000 0.235 41 R C 2.196 178.477 176.300 -0.032 0.000 1.127 41 R CA 1.433 57.511 56.100 -0.037 0.000 0.968 41 R CB -0.390 29.887 30.300 -0.038 0.000 0.861 41 R HN 0.323 nan 8.270 nan 0.000 0.440 42 R N -0.364 120.116 120.500 -0.034 0.000 2.083 42 R HA -0.112 4.228 4.340 0.000 0.000 0.237 42 R C 2.289 178.571 176.300 -0.031 0.000 1.137 42 R CA 1.842 57.921 56.100 -0.034 0.000 0.951 42 R CB -0.514 29.764 30.300 -0.036 0.000 0.851 42 R HN 0.217 nan 8.270 nan 0.000 0.434 43 L N 0.354 121.561 121.223 -0.026 0.000 2.156 43 L HA -0.147 4.193 4.340 0.000 0.000 0.208 43 L C 2.239 179.101 176.870 -0.014 0.000 1.095 43 L CA 0.726 55.554 54.840 -0.018 0.000 0.770 43 L CB -0.238 41.816 42.059 -0.009 0.000 0.914 43 L HN 0.158 nan 8.230 nan 0.000 0.439 44 I N -0.073 120.487 120.570 -0.017 0.000 2.179 44 I HA -0.285 3.885 4.170 0.000 0.000 0.242 44 I C 2.104 178.209 176.117 -0.019 0.000 1.088 44 I CA 1.549 62.839 61.300 -0.018 0.000 1.357 44 I CB -1.097 36.889 38.000 -0.023 0.000 1.051 44 I HN 0.313 nan 8.210 nan 0.000 0.409 45 D N 1.104 121.490 120.400 -0.023 0.000 2.117 45 D HA -0.095 4.545 4.640 0.000 0.000 0.198 45 D C 2.290 178.576 176.300 -0.024 0.000 0.982 45 D CA 1.531 55.516 54.000 -0.024 0.000 0.828 45 D CB -0.145 40.638 40.800 -0.029 0.000 0.967 45 D HN 0.290 nan 8.370 nan 0.000 0.464 46 A N 1.337 124.140 122.820 -0.028 0.000 1.883 46 A HA -0.114 4.207 4.320 0.000 0.000 0.217 46 A C 2.354 179.927 177.584 -0.019 0.000 1.186 46 A CA 2.541 54.560 52.037 -0.030 0.000 0.624 46 A CB -0.835 18.143 19.000 -0.037 0.000 0.822 46 A HN 0.247 nan 8.150 nan 0.000 0.444 47 A N -0.564 122.249 122.820 -0.012 0.000 1.902 47 A HA -0.182 4.138 4.320 0.000 0.000 0.217 47 A C 2.284 179.868 177.584 0.001 0.000 1.181 47 A CA 1.780 53.816 52.037 -0.001 0.000 0.623 47 A CB -0.531 18.473 19.000 0.006 0.000 0.818 47 A HN 0.555 nan 8.150 nan 0.000 0.443 48 R N -0.348 120.149 120.500 -0.005 0.000 2.073 48 R HA -0.094 4.246 4.340 0.000 0.000 0.234 48 R C 1.971 178.272 176.300 0.001 0.000 1.134 48 R CA 1.816 57.914 56.100 -0.004 0.000 0.952 48 R CB -0.400 29.894 30.300 -0.011 0.000 0.850 48 R HN 0.551 nan 8.270 nan 0.000 0.433 49 I N 0.767 121.337 120.570 -0.000 0.000 2.286 49 I HA -0.267 3.904 4.170 0.000 0.000 0.248 49 I C 1.647 177.780 176.117 0.026 0.000 1.115 49 I CA 1.160 62.465 61.300 0.008 0.000 1.392 49 I CB 0.020 38.020 38.000 -0.001 0.000 1.065 49 I HN 0.208 nan 8.210 nan 0.000 0.418 50 L N -0.184 121.053 121.223 0.023 0.000 2.611 50 L HA 0.154 4.494 4.340 0.000 0.000 0.229 50 L C 0.698 177.591 176.870 0.039 0.000 1.137 50 L CA -0.069 54.796 54.840 0.042 0.000 0.901 50 L CB -0.089 41.981 42.059 0.017 0.000 1.098 50 L HN 0.114 nan 8.230 nan 0.000 0.456 51 S N 0.611 116.327 115.700 0.028 0.000 3.682 51 S HA -0.172 4.299 4.470 0.000 0.000 0.354 51 S C 0.279 174.895 174.600 0.027 0.000 1.034 51 S CA 0.382 58.597 58.200 0.025 0.000 1.084 51 S CB -1.748 61.469 63.200 0.028 0.000 0.903 51 S HN 0.320 nan 8.310 nan 0.000 0.470 52 I N 2.806 123.390 120.570 0.024 0.000 2.342 52 I HA 0.253 4.424 4.170 0.000 0.000 0.291 52 I C -1.667 174.471 176.117 0.036 0.000 1.010 52 I CA -2.289 59.030 61.300 0.030 0.000 1.308 52 I CB 0.750 38.765 38.000 0.025 0.000 1.400 52 I HN -0.033 nan 8.210 nan 0.000 0.488 53 P HA 0.031 nan 4.420 nan 0.000 0.264 53 P C -0.700 176.636 177.300 0.059 0.000 1.193 53 P CA 0.033 63.165 63.100 0.052 0.000 0.763 53 P CB 0.370 32.115 31.700 0.075 0.000 0.810 54 T N 4.305 118.868 114.554 0.015 0.000 2.792 54 T HA 0.515 4.865 4.350 0.000 0.000 0.280 54 T C 0.112 174.751 174.700 -0.103 0.000 0.990 54 T CA -0.237 61.853 62.100 -0.015 0.000 0.960 54 T CB 0.627 69.478 68.868 -0.027 0.000 0.939 54 T HN 0.140 nan 8.240 nan 0.000 0.439 55 I N 3.313 123.754 120.570 -0.214 0.000 2.362 55 I HA 0.444 4.614 4.170 0.000 0.000 0.289 55 I C -0.498 175.409 176.117 -0.350 0.000 0.994 55 I CA -0.574 60.488 61.300 -0.397 0.000 1.158 55 I CB 1.788 39.261 38.000 -0.878 0.000 1.315 55 I HN 0.339 nan 8.210 nan 0.000 0.451 56 V N 5.150 124.901 119.914 -0.272 0.000 2.448 56 V HA 0.662 4.782 4.120 0.000 0.000 0.295 56 V C 0.112 176.129 176.094 -0.128 0.000 1.025 56 V CA -0.583 61.614 62.300 -0.173 0.000 0.859 56 V CB 1.858 33.596 31.823 -0.141 0.000 0.988 56 V HN 0.838 nan 8.190 nan 0.000 0.431 57 T N 1.402 115.935 114.554 -0.035 0.000 2.950 57 T HA 0.797 5.148 4.350 0.000 0.000 0.288 57 T C -0.743 173.991 174.700 0.057 0.000 1.035 57 T CA -0.879 61.250 62.100 0.048 0.000 1.028 57 T CB 2.355 71.279 68.868 0.094 0.000 1.109 57 T HN 0.637 nan 8.240 nan 0.000 0.514 58 E N 0.685 120.942 120.200 0.095 0.000 2.263 58 E HA 0.297 4.647 4.350 0.000 0.000 0.268 58 E C -1.282 175.399 176.600 0.134 0.000 0.884 58 E CA -0.779 55.685 56.400 0.106 0.000 0.766 58 E CB 2.394 32.166 29.700 0.120 0.000 1.196 58 E HN 0.629 nan 8.360 nan 0.000 0.416 59 Q N 2.372 122.269 119.800 0.162 0.000 2.288 59 Q HA 0.062 4.402 4.340 0.000 0.000 0.258 59 Q C -0.943 175.227 176.000 0.283 0.000 0.957 59 Q CA -0.281 55.660 55.803 0.230 0.000 0.919 59 Q CB 0.227 29.131 28.738 0.276 0.000 1.185 59 Q HN 0.578 nan 8.270 nan 0.000 0.408 60 Y N 5.082 125.440 120.300 0.098 0.000 2.976 60 Y HA -0.215 4.335 4.550 0.000 0.000 0.204 60 Y C -2.021 173.897 175.900 0.031 0.000 1.257 60 Y CA 0.456 58.593 58.100 0.063 0.000 0.856 60 Y CB -0.609 37.893 38.460 0.070 0.000 1.222 60 Y HN 0.766 nan 8.280 nan 0.000 0.442 61 P HA -0.165 nan 4.420 nan 0.000 0.225 61 P C 1.531 178.586 177.300 -0.407 0.000 1.148 61 P CA 1.882 64.829 63.100 -0.255 0.000 0.779 61 P CB 0.137 31.724 31.700 -0.188 0.000 0.780 62 K N -0.007 120.071 120.400 -0.536 0.000 2.032 62 K HA -0.089 4.231 4.320 0.000 0.000 0.209 62 K C 1.725 178.034 176.600 -0.485 0.000 1.048 62 K CA 1.905 57.870 56.287 -0.537 0.000 0.927 62 K CB -0.751 31.351 32.500 -0.664 0.000 0.712 62 K HN 0.164 nan 8.250 nan 0.000 0.441 63 G N -0.576 107.832 108.800 -0.653 0.000 3.519 63 G HA2 0.207 4.167 3.960 0.000 0.000 0.269 63 G HA3 0.207 4.167 3.960 0.000 0.000 0.269 63 G C 0.709 175.577 174.900 -0.053 0.000 1.028 63 G CA -0.336 44.651 45.100 -0.189 0.000 0.809 63 G HN 0.184 nan 8.290 nan 0.000 0.521 64 L N -0.312 120.857 121.223 -0.091 0.000 3.086 64 L HA 0.401 4.741 4.340 0.000 0.000 0.274 64 L C 1.336 178.187 176.870 -0.031 0.000 1.184 64 L CA 0.282 55.115 54.840 -0.011 0.000 1.002 64 L CB 0.637 42.797 42.059 0.168 0.000 1.383 64 L HN 0.318 nan 8.230 nan 0.000 0.582 65 G N 0.055 108.759 108.800 -0.161 0.000 2.741 65 G HA2 -0.185 3.775 3.960 0.000 0.000 0.222 65 G HA3 -0.185 3.775 3.960 0.000 0.000 0.222 65 G C -0.726 174.008 174.900 -0.276 0.000 1.364 65 G CA -0.655 44.315 45.100 -0.216 0.000 0.866 65 G HN 0.172 nan 8.290 nan 0.000 0.555 66 H N -0.496 118.607 119.070 0.054 0.000 2.630 66 H HA 0.568 5.125 4.556 0.001 0.000 0.343 66 H C 0.659 176.031 175.328 0.073 0.000 1.232 66 H CA 0.223 56.301 56.048 0.051 0.000 1.294 66 H CB 0.796 30.571 29.762 0.022 0.000 1.746 66 H HN 0.662 nan 8.280 nan 0.000 0.593 67 T N 1.568 116.244 114.554 0.203 0.000 2.934 67 T HA 0.028 4.378 4.350 0.000 0.000 0.306 67 T C 0.651 175.423 174.700 0.121 0.000 1.042 67 T CA -0.353 61.825 62.100 0.129 0.000 1.145 67 T CB 0.076 68.985 68.868 0.067 0.000 0.982 67 T HN 0.201 nan 8.240 nan 0.000 0.544 68 V N 7.330 127.320 119.914 0.127 0.000 2.584 68 V HA -0.010 4.110 4.120 0.000 0.000 0.303 68 V C -1.071 175.060 176.094 0.062 0.000 1.035 68 V CA -0.896 61.473 62.300 0.116 0.000 1.172 68 V CB 0.391 32.289 31.823 0.125 0.000 0.896 68 V HN 0.784 nan 8.190 nan 0.000 0.486 69 P HA -0.145 nan 4.420 nan 0.000 0.217 69 P C 1.742 179.050 177.300 0.013 0.000 1.148 69 P CA 1.446 64.563 63.100 0.028 0.000 0.834 69 P CB 0.010 31.728 31.700 0.030 0.000 0.783 70 T N -0.119 114.444 114.554 0.015 0.000 2.635 70 T HA -0.180 4.170 4.350 0.000 0.000 0.267 70 T C 1.712 176.405 174.700 -0.012 0.000 1.040 70 T CA 1.392 63.491 62.100 -0.001 0.000 1.156 70 T CB -1.036 67.828 68.868 -0.007 0.000 0.863 70 T HN 0.109 nan 8.240 nan 0.000 0.430 71 L N 0.260 121.475 121.223 -0.013 0.000 2.093 71 L HA -0.068 4.272 4.340 0.000 0.000 0.208 71 L C 2.668 179.525 176.870 -0.022 0.000 1.085 71 L CA 1.329 56.156 54.840 -0.021 0.000 0.755 71 L CB -0.500 41.546 42.059 -0.022 0.000 0.904 71 L HN 0.199 nan 8.230 nan 0.000 0.435 72 K N 0.248 120.638 120.400 -0.017 0.000 2.097 72 K HA -0.177 4.143 4.320 0.000 0.000 0.206 72 K C 2.010 178.593 176.600 -0.028 0.000 1.049 72 K CA 1.378 57.649 56.287 -0.027 0.000 0.933 72 K CB -0.097 32.389 32.500 -0.024 0.000 0.717 72 K HN 0.350 nan 8.250 nan 0.000 0.442 73 E N -0.205 119.983 120.200 -0.020 0.000 2.118 73 E HA -0.155 4.195 4.350 0.000 0.000 0.195 73 E C 2.024 178.611 176.600 -0.022 0.000 0.992 73 E CA 1.133 57.521 56.400 -0.020 0.000 0.804 73 E CB -0.104 29.587 29.700 -0.014 0.000 0.741 73 E HN 0.448 nan 8.360 nan 0.000 0.458 74 G N 0.611 109.397 108.800 -0.023 0.000 2.623 74 G HA2 -0.011 3.949 3.960 0.000 0.000 0.214 74 G HA3 -0.011 3.949 3.960 0.000 0.000 0.214 74 G C 0.672 175.557 174.900 -0.026 0.000 1.138 74 G CA -0.181 44.905 45.100 -0.024 0.000 0.794 74 G HN 0.004 nan 8.290 nan 0.000 0.535 75 L N 1.088 122.292 121.223 -0.032 0.000 2.467 75 L HA 0.402 4.742 4.340 0.000 0.000 0.270 75 L C 1.162 178.011 176.870 -0.035 0.000 1.205 75 L CA -0.724 54.093 54.840 -0.038 0.000 0.828 75 L CB 0.668 42.696 42.059 -0.052 0.000 1.101 75 L HN 0.145 nan 8.230 nan 0.000 0.479 76 A N 2.021 124.821 122.820 -0.034 0.000 2.386 76 A HA 0.093 4.413 4.320 0.000 0.000 0.246 76 A C 0.982 178.545 177.584 -0.036 0.000 1.089 76 A CA -0.268 51.752 52.037 -0.029 0.000 0.790 76 A CB 0.265 19.252 19.000 -0.023 0.000 1.042 76 A HN 0.868 nan 8.150 nan 0.000 0.497 77 E N 0.385 120.567 120.200 -0.030 0.000 2.110 77 E HA -0.143 4.207 4.350 0.000 0.000 0.193 77 E C 0.892 177.469 176.600 -0.038 0.000 0.988 77 E CA 2.001 58.381 56.400 -0.033 0.000 0.804 77 E CB -0.146 29.540 29.700 -0.024 0.000 0.745 77 E HN 0.756 nan 8.360 nan 0.000 0.458 78 N N -0.523 118.157 118.700 -0.033 0.000 2.314 78 N HA 0.028 4.768 4.740 0.000 0.000 0.200 78 N C -0.845 174.634 175.510 -0.052 0.000 1.135 78 N CA 0.178 53.208 53.050 -0.034 0.000 0.835 78 N CB 0.670 39.148 38.487 -0.016 0.000 0.989 78 N HN -0.095 nan 8.380 nan 0.000 0.478 79 T N 2.993 117.505 114.554 -0.071 0.000 2.834 79 T HA 0.191 4.541 4.350 0.000 0.000 0.298 79 T C -2.296 172.297 174.700 -0.179 0.000 0.966 79 T CA -0.833 61.203 62.100 -0.108 0.000 1.141 79 T CB 0.832 69.640 68.868 -0.100 0.000 0.905 79 T HN 0.084 nan 8.240 nan 0.000 0.535 80 P HA 0.554 nan 4.420 nan 0.000 0.294 80 P C -0.974 175.857 177.300 -0.782 0.000 1.294 80 P CA -0.743 62.047 63.100 -0.517 0.000 0.827 80 P CB 0.724 32.086 31.700 -0.563 0.000 0.992 81 I N 3.795 123.961 120.570 -0.675 0.000 2.355 81 I HA 0.332 4.503 4.170 0.000 0.000 0.288 81 I C -0.312 175.516 176.117 -0.482 0.000 0.999 81 I CA -0.305 60.690 61.300 -0.508 0.000 1.163 81 I CB 0.369 38.236 38.000 -0.223 0.000 1.316 81 I HN 0.129 nan 8.210 nan 0.000 0.454 82 F N 4.377 124.314 119.950 -0.022 0.000 2.480 82 F HA 0.458 4.986 4.527 0.000 0.000 0.329 82 F C 0.439 176.251 175.800 0.020 0.000 1.091 82 F CA -1.276 56.720 58.000 -0.006 0.000 0.972 82 F CB 0.980 39.967 39.000 -0.021 0.000 1.150 82 F HN 0.451 nan 8.300 nan 0.000 0.467 83 D N 1.686 122.225 120.400 0.232 0.000 2.277 83 D HA 0.540 5.181 4.640 0.000 0.000 0.250 83 D C -1.037 175.346 176.300 0.138 0.000 1.032 83 D CA -0.650 53.445 54.000 0.158 0.000 0.947 83 D CB 2.412 43.287 40.800 0.126 0.000 1.159 83 D HN 0.741 nan 8.370 nan 0.000 0.460 84 K N -1.896 118.580 120.400 0.126 0.000 2.597 84 K HA 0.383 4.703 4.320 0.000 0.000 0.282 84 K C -0.282 176.380 176.600 0.103 0.000 0.975 84 K CA -0.832 55.513 56.287 0.097 0.000 0.867 84 K CB 1.348 33.902 32.500 0.090 0.000 1.465 84 K HN 0.387 nan 8.250 nan 0.000 0.417 85 T N -2.631 111.947 114.554 0.039 0.000 2.969 85 T HA 0.113 4.463 4.350 0.000 0.000 0.250 85 T C 0.411 174.994 174.700 -0.194 0.000 1.021 85 T CA 0.011 62.098 62.100 -0.023 0.000 1.003 85 T CB 0.123 68.967 68.868 -0.039 0.000 1.040 85 T HN 0.519 nan 8.240 nan 0.000 0.492 86 K N 0.623 120.929 120.400 -0.156 0.000 2.350 86 K HA 0.240 4.560 4.320 0.000 0.000 0.279 86 K C 0.095 176.629 176.600 -0.110 0.000 1.027 86 K CA -0.533 55.617 56.287 -0.229 0.000 0.969 86 K CB 0.299 32.741 32.500 -0.097 0.000 0.954 86 K HN -0.011 nan 8.250 nan 0.000 0.474 87 F N 1.065 121.028 119.950 0.021 0.000 2.146 87 F HA -0.088 4.439 4.527 0.000 0.000 0.298 87 F C 1.711 177.522 175.800 0.018 0.000 1.096 87 F CA 0.507 58.514 58.000 0.010 0.000 1.275 87 F CB -0.717 38.273 39.000 -0.018 0.000 1.008 87 F HN 0.409 nan 8.300 nan 0.000 0.480 88 S N 0.310 116.123 115.700 0.189 0.000 2.562 88 S HA 0.046 4.516 4.470 0.000 0.000 0.281 88 S C 1.201 175.883 174.600 0.138 0.000 1.333 88 S CA -0.464 57.819 58.200 0.138 0.000 1.052 88 S CB 0.491 63.758 63.200 0.111 0.000 0.884 88 S HN 0.238 nan 8.310 nan 0.000 0.506 89 M N 2.885 122.588 119.600 0.171 0.000 2.562 89 M HA 0.034 4.514 4.480 0.000 0.000 0.257 89 M C 0.675 177.111 176.300 0.227 0.000 1.099 89 M CA 0.248 55.678 55.300 0.217 0.000 1.099 89 M CB -0.240 32.566 32.600 0.342 0.000 1.427 89 M HN 0.544 nan 8.290 nan 0.000 0.489 90 C N 3.502 122.911 119.300 0.183 0.000 2.645 90 C HA 0.273 4.733 4.460 0.000 0.000 0.451 90 C C 0.828 175.865 174.990 0.078 0.000 1.018 90 C CA -1.106 58.001 59.018 0.147 0.000 1.180 90 C CB -2.573 25.230 27.740 0.106 0.000 1.563 90 C HN 0.322 nan 8.230 nan 0.000 0.551 91 I N -0.229 120.371 120.570 0.051 0.000 2.750 91 I HA 0.464 4.634 4.170 0.000 0.000 0.308 91 I C -1.926 174.148 176.117 -0.072 0.000 1.016 91 I CA -2.591 58.698 61.300 -0.019 0.000 1.098 91 I CB 0.798 38.774 38.000 -0.039 0.000 1.279 91 I HN -0.035 nan 8.210 nan 0.000 0.454 92 P HA -0.144 nan 4.420 nan 0.000 0.219 92 P C -1.458 175.736 177.300 -0.178 0.000 1.158 92 P CA 2.222 65.260 63.100 -0.103 0.000 0.895 92 P CB -1.342 30.303 31.700 -0.092 0.000 0.792 93 P HA -0.115 nan 4.420 nan 0.000 0.223 93 P C 1.313 178.351 177.300 -0.438 0.000 1.144 93 P CA 1.719 64.455 63.100 -0.607 0.000 0.783 93 P CB -0.828 29.986 31.700 -1.477 0.000 0.771 94 T N -4.516 109.902 114.554 -0.227 0.000 3.067 94 T HA 0.072 4.422 4.350 0.000 0.000 0.257 94 T C 1.599 176.357 174.700 0.098 0.000 1.105 94 T CA 0.262 62.376 62.100 0.024 0.000 1.104 94 T CB -0.545 68.422 68.868 0.166 0.000 0.925 94 T HN 0.111 nan 8.240 nan 0.000 0.498 95 E N 1.422 121.640 120.200 0.031 0.000 2.097 95 E HA -0.178 4.172 4.350 0.000 0.000 0.196 95 E C 1.744 178.376 176.600 0.053 0.000 1.000 95 E CA 1.612 58.038 56.400 0.043 0.000 0.804 95 E CB -0.192 29.514 29.700 0.010 0.000 0.740 95 E HN 0.513 nan 8.360 nan 0.000 0.454 96 D N -0.423 120.003 120.400 0.043 0.000 2.117 96 D HA -0.115 4.526 4.640 0.000 0.000 0.197 96 D C 1.892 178.237 176.300 0.075 0.000 0.987 96 D CA 1.387 55.417 54.000 0.050 0.000 0.829 96 D CB -0.253 40.573 40.800 0.042 0.000 0.961 96 D HN 0.086 nan 8.370 nan 0.000 0.460 97 T N 0.291 114.912 114.554 0.111 0.000 2.812 97 T HA -0.013 4.338 4.350 0.000 0.000 0.264 97 T C 2.078 176.863 174.700 0.142 0.000 1.042 97 T CA 0.446 62.630 62.100 0.141 0.000 1.140 97 T CB -0.191 68.797 68.868 0.201 0.000 0.870 97 T HN 0.124 nan 8.240 nan 0.000 0.445 98 L N 0.388 121.700 121.223 0.149 0.000 2.201 98 L HA -0.035 4.305 4.340 0.000 0.000 0.212 98 L C 2.444 179.349 176.870 0.060 0.000 1.105 98 L CA 1.172 56.072 54.840 0.101 0.000 0.775 98 L CB -0.414 41.701 42.059 0.093 0.000 0.913 98 L HN 0.217 nan 8.230 nan 0.000 0.440 99 K N -0.163 120.271 120.400 0.057 0.000 2.288 99 K HA -0.126 4.195 4.320 0.000 0.000 0.201 99 K C 1.966 178.590 176.600 0.039 0.000 1.048 99 K CA 0.723 57.034 56.287 0.040 0.000 0.956 99 K CB 0.109 32.630 32.500 0.035 0.000 0.746 99 K HN 0.125 nan 8.250 nan 0.000 0.461 100 K N 0.851 121.281 120.400 0.050 0.000 2.361 100 K HA 0.030 4.350 4.320 0.000 0.000 0.194 100 K C 0.006 176.634 176.600 0.045 0.000 1.032 100 K CA 0.129 56.444 56.287 0.046 0.000 1.048 100 K CB 0.760 33.291 32.500 0.052 0.000 0.842 100 K HN 0.002 nan 8.250 nan 0.000 0.526 101 V N -1.526 118.417 119.914 0.049 0.000 3.046 101 V HA 0.363 4.484 4.120 0.000 0.000 0.316 101 V C -0.245 175.866 176.094 0.028 0.000 1.104 101 V CA -0.784 61.540 62.300 0.041 0.000 1.006 101 V CB 1.933 33.789 31.823 0.054 0.000 1.058 101 V HN -0.036 nan 8.190 nan 0.000 0.440 102 Q N 0.629 120.445 119.800 0.025 0.000 2.245 102 Q HA 0.444 4.784 4.340 0.000 0.000 0.236 102 Q C -0.104 175.917 176.000 0.035 0.000 0.842 102 Q CA 0.191 56.008 55.803 0.024 0.000 0.945 102 Q CB 0.522 29.276 28.738 0.026 0.000 1.122 102 Q HN 0.820 nan 8.270 nan 0.000 0.506 103 N N -0.003 118.721 118.700 0.039 0.000 2.225 103 N HA 0.458 5.198 4.740 0.000 0.000 0.298 103 N C -1.458 174.074 175.510 0.035 0.000 1.076 103 N CA -0.412 52.686 53.050 0.080 0.000 0.792 103 N CB 2.995 41.524 38.487 0.071 0.000 1.498 103 N HN -0.209 nan 8.380 nan 0.000 0.474 104 V N 2.744 122.684 119.914 0.043 0.000 2.444 104 V HA 0.363 4.483 4.120 0.000 0.000 0.294 104 V C -0.136 175.992 176.094 0.057 0.000 1.022 104 V CA -0.779 61.489 62.300 -0.054 0.000 0.850 104 V CB 1.756 33.371 31.823 -0.346 0.000 0.992 104 V HN 0.516 nan 8.190 nan 0.000 0.426 105 I N 6.008 126.621 120.570 0.070 0.000 2.322 105 I HA 0.299 4.469 4.170 0.000 0.000 0.292 105 I C -0.236 175.947 176.117 0.110 0.000 1.060 105 I CA -0.269 61.084 61.300 0.089 0.000 1.309 105 I CB 1.001 39.031 38.000 0.049 0.000 1.415 105 I HN 0.362 nan 8.210 nan 0.000 0.492 106 L N 9.408 130.690 121.223 0.098 0.000 2.296 106 L HA 0.639 4.979 4.340 0.000 0.000 0.286 106 L C -0.180 176.750 176.870 0.099 0.000 1.023 106 L CA -0.388 54.520 54.840 0.114 0.000 0.812 106 L CB 1.543 43.651 42.059 0.081 0.000 1.223 106 L HN 0.413 nan 8.230 nan 0.000 0.421 107 V N 2.296 122.271 119.914 0.102 0.000 3.074 107 V HA 1.133 5.253 4.120 0.000 0.000 0.314 107 V C 0.024 176.157 176.094 0.064 0.000 1.117 107 V CA 0.079 62.422 62.300 0.072 0.000 1.014 107 V CB 1.110 32.959 31.823 0.043 0.000 1.057 107 V HN 1.302 nan 8.190 nan 0.000 0.438 108 G N 1.349 110.176 108.800 0.044 0.000 2.331 108 G HA2 0.251 4.211 3.960 0.000 0.000 0.402 108 G HA3 0.251 4.211 3.960 0.000 0.000 0.402 108 G C -1.175 173.734 174.900 0.014 0.000 1.275 108 G CA -0.350 44.760 45.100 0.018 0.000 1.003 108 G HN 2.033 nan 8.290 nan 0.000 0.500 109 I N -3.361 117.186 120.570 -0.040 0.000 2.910 109 I HA 0.875 5.046 4.170 0.000 0.000 0.310 109 I C 0.195 176.240 176.117 -0.119 0.000 1.043 109 I CA -0.795 60.470 61.300 -0.058 0.000 1.053 109 I CB 1.989 39.954 38.000 -0.058 0.000 1.242 109 I HN 0.881 nan 8.210 nan 0.000 0.452 110 E N 1.669 121.830 120.200 -0.065 0.000 2.313 110 E HA -0.218 4.132 4.350 0.000 0.000 0.190 110 E C 0.943 177.496 176.600 -0.078 0.000 1.406 110 E CA 0.392 56.739 56.400 -0.088 0.000 0.668 110 E CB -0.593 28.963 29.700 -0.241 0.000 1.135 110 E HN 0.853 nan 8.360 nan 0.000 0.375 111 A N 1.773 124.606 122.820 0.021 0.000 1.948 111 A HA -0.254 4.066 4.320 0.000 0.000 0.220 111 A C 1.719 179.274 177.584 -0.048 0.000 1.177 111 A CA 2.003 54.013 52.037 -0.045 0.000 0.636 111 A CB -0.491 18.392 19.000 -0.195 0.000 0.815 111 A HN 0.746 nan 8.150 nan 0.000 0.449 112 H N -2.187 116.789 119.070 -0.157 0.000 2.551 112 H HA 0.371 4.927 4.556 0.000 0.000 0.271 112 H C 0.961 176.199 175.328 -0.150 0.000 0.984 112 H CA 0.966 56.928 56.048 -0.142 0.000 1.164 112 H CB -0.542 29.158 29.762 -0.103 0.000 1.437 112 H HN 0.276 nan 8.280 nan 0.000 0.550 113 V N -0.299 119.299 119.914 -0.526 0.000 4.233 113 V HA -0.040 4.080 4.120 0.000 0.000 0.183 113 V C 2.481 178.419 176.094 -0.260 0.000 1.097 113 V CA 0.540 62.531 62.300 -0.514 0.000 1.385 113 V CB -0.530 30.814 31.823 -0.798 0.000 1.805 113 V HN 0.364 nan 8.190 nan 0.000 0.496 114 C N 0.750 119.925 119.300 -0.208 0.000 2.432 114 C HA -0.072 4.388 4.460 0.000 0.000 0.277 114 C C 2.788 177.765 174.990 -0.022 0.000 1.249 114 C CA 1.091 60.088 59.018 -0.035 0.000 1.725 114 C CB -0.677 27.059 27.740 -0.007 0.000 2.028 114 C HN 0.492 nan 8.230 nan 0.000 0.477 115 V N 0.779 120.662 119.914 -0.052 0.000 2.343 115 V HA -0.185 3.935 4.120 0.000 0.000 0.247 115 V C 2.332 178.382 176.094 -0.073 0.000 1.051 115 V CA 1.877 64.163 62.300 -0.023 0.000 1.036 115 V CB -0.805 31.019 31.823 0.000 0.000 0.654 115 V HN 0.494 nan 8.190 nan 0.000 0.451 116 L N 0.034 121.167 121.223 -0.150 0.000 1.994 116 L HA -0.157 4.183 4.340 0.000 0.000 0.208 116 L C 2.542 179.175 176.870 -0.395 0.000 1.071 116 L CA 1.950 56.605 54.840 -0.307 0.000 0.745 116 L CB -0.772 41.090 42.059 -0.329 0.000 0.892 116 L HN 0.243 nan 8.230 nan 0.000 0.431 117 Q N -0.835 118.842 119.800 -0.204 0.000 2.119 117 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 117 Q C 2.169 178.185 176.000 0.026 0.000 0.972 117 Q CA 2.024 57.795 55.803 -0.054 0.000 0.847 117 Q CB -0.845 27.932 28.738 0.066 0.000 0.903 117 Q HN 0.551 nan 8.270 nan 0.000 0.433 118 T N 0.881 115.449 114.554 0.024 0.000 2.684 118 T HA -0.122 4.228 4.350 0.000 0.000 0.267 118 T C 1.902 176.619 174.700 0.029 0.000 1.036 118 T CA 1.885 64.019 62.100 0.057 0.000 1.148 118 T CB -0.331 68.590 68.868 0.088 0.000 0.863 118 T HN 0.336 nan 8.240 nan 0.000 0.436 119 T N 1.131 115.680 114.554 -0.009 0.000 2.746 119 T HA -0.086 4.264 4.350 0.000 0.000 0.267 119 T C 1.697 176.477 174.700 0.133 0.000 1.039 119 T CA 1.002 63.109 62.100 0.012 0.000 1.142 119 T CB -0.423 68.429 68.868 -0.026 0.000 0.866 119 T HN 0.308 nan 8.240 nan 0.000 0.444 120 Y N 1.975 122.282 120.300 0.012 0.000 2.145 120 Y HA -0.093 4.457 4.550 0.000 0.000 0.286 120 Y C 2.443 178.346 175.900 0.006 0.000 1.145 120 Y CA 0.252 58.358 58.100 0.011 0.000 1.148 120 Y CB -1.047 37.427 38.460 0.023 0.000 0.981 120 Y HN 0.204 nan 8.280 nan 0.000 0.507 121 D N -0.219 120.292 120.400 0.185 0.000 2.104 121 D HA -0.158 4.482 4.640 0.000 0.000 0.194 121 D C 2.431 178.763 176.300 0.054 0.000 0.994 121 D CA 1.124 55.184 54.000 0.099 0.000 0.830 121 D CB -0.497 40.355 40.800 0.087 0.000 0.959 121 D HN 0.252 nan 8.370 nan 0.000 0.452 122 L N -0.012 121.230 121.223 0.031 0.000 2.027 122 L HA -0.110 4.230 4.340 0.000 0.000 0.206 122 L C 2.536 179.404 176.870 -0.004 0.000 1.074 122 L CA 0.624 55.454 54.840 -0.017 0.000 0.745 122 L CB -0.343 41.667 42.059 -0.082 0.000 0.898 122 L HN 0.043 nan 8.230 nan 0.000 0.433 123 L N -0.491 120.746 121.223 0.023 0.000 2.083 123 L HA -0.212 4.128 4.340 0.000 0.000 0.209 123 L C 2.523 179.397 176.870 0.007 0.000 1.083 123 L CA 1.105 55.954 54.840 0.016 0.000 0.752 123 L CB -0.410 41.674 42.059 0.042 0.000 0.899 123 L HN 0.296 nan 8.230 nan 0.000 0.433 124 E N 0.318 120.527 120.200 0.015 0.000 2.085 124 E HA -0.221 4.129 4.350 0.000 0.000 0.194 124 E C 2.041 178.641 176.600 0.000 0.000 0.994 124 E CA 1.157 57.557 56.400 0.001 0.000 0.801 124 E CB 0.133 29.840 29.700 0.011 0.000 0.743 124 E HN 0.348 nan 8.360 nan 0.000 0.453 125 R N -1.308 119.195 120.500 0.004 0.000 2.313 125 R HA 0.097 4.437 4.340 0.000 0.000 0.199 125 R C 1.030 177.329 176.300 -0.001 0.000 0.958 125 R CA 0.531 56.632 56.100 0.002 0.000 1.047 125 R CB 0.565 30.868 30.300 0.005 0.000 0.955 125 R HN 0.282 nan 8.270 nan 0.000 0.481 126 G N 0.603 109.400 108.800 -0.004 0.000 2.157 126 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 126 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 126 G C -0.003 174.893 174.900 -0.006 0.000 0.979 126 G CA -0.376 44.721 45.100 -0.005 0.000 0.650 126 G HN 0.154 nan 8.290 nan 0.000 0.529 127 L N 0.574 121.790 121.223 -0.013 0.000 2.395 127 L HA 0.397 4.737 4.340 0.000 0.000 0.269 127 L C 0.744 177.600 176.870 -0.024 0.000 1.133 127 L CA -0.703 54.126 54.840 -0.019 0.000 0.812 127 L CB 0.745 42.779 42.059 -0.042 0.000 1.125 127 L HN 0.243 nan 8.230 nan 0.000 0.452 128 N N 0.662 119.357 118.700 -0.008 0.000 2.518 128 N HA 0.442 5.183 4.740 0.000 0.000 0.283 128 N C -1.284 174.192 175.510 -0.057 0.000 1.119 128 N CA -0.559 52.469 53.050 -0.037 0.000 0.983 128 N CB 1.556 40.063 38.487 0.034 0.000 1.139 128 N HN 0.151 nan 8.380 nan 0.000 0.465 129 V N 1.807 121.613 119.914 -0.181 0.000 2.487 129 V HA 0.257 4.377 4.120 0.000 0.000 0.298 129 V C -0.992 174.921 176.094 -0.301 0.000 1.028 129 V CA -0.776 61.442 62.300 -0.137 0.000 0.860 129 V CB 1.184 32.959 31.823 -0.081 0.000 0.991 129 V HN 0.729 nan 8.190 nan 0.000 0.427 130 H N 2.432 121.485 119.070 -0.028 0.000 2.725 130 H HA 0.511 5.067 4.556 0.000 0.000 0.283 130 H C -0.418 174.900 175.328 -0.017 0.000 1.110 130 H CA -0.485 55.549 56.048 -0.024 0.000 1.289 130 H CB 1.434 31.181 29.762 -0.024 0.000 1.400 130 H HN 0.448 nan 8.280 nan 0.000 0.493 131 V N 4.285 124.222 119.914 0.038 0.000 2.408 131 V HA 0.053 4.173 4.120 0.000 0.000 0.267 131 V C 0.282 176.374 176.094 -0.002 0.000 1.047 131 V CA -0.635 61.689 62.300 0.039 0.000 0.937 131 V CB 1.001 32.860 31.823 0.059 0.000 0.999 131 V HN 0.494 nan 8.190 nan 0.000 0.472 132 V N 6.959 126.885 119.914 0.019 0.000 2.338 132 V HA 0.027 4.147 4.120 0.000 0.000 0.255 132 V C 1.345 177.415 176.094 -0.040 0.000 1.082 132 V CA 0.274 62.563 62.300 -0.019 0.000 0.951 132 V CB 0.822 32.647 31.823 0.004 0.000 1.102 132 V HN 0.879 nan 8.190 nan 0.000 0.489 133 V N 1.742 121.548 119.914 -0.181 0.000 2.490 133 V HA -0.160 3.960 4.120 0.000 0.000 0.250 133 V C 1.756 177.810 176.094 -0.067 0.000 1.061 133 V CA 1.950 64.052 62.300 -0.331 0.000 1.064 133 V CB -0.633 30.685 31.823 -0.842 0.000 0.670 133 V HN 0.869 nan 8.190 nan 0.000 0.461 134 D N 1.188 121.543 120.400 -0.075 0.000 2.336 134 D HA 0.214 4.854 4.640 0.000 0.000 0.229 134 D C 1.240 177.536 176.300 -0.006 0.000 1.061 134 D CA 0.974 54.948 54.000 -0.043 0.000 0.875 134 D CB 0.320 41.078 40.800 -0.071 0.000 0.904 134 D HN 0.648 nan 8.370 nan 0.000 0.525 135 A N -0.130 122.703 122.820 0.022 0.000 2.603 135 A HA 0.459 4.780 4.320 0.000 0.000 0.277 135 A C -0.131 177.494 177.584 0.068 0.000 1.158 135 A CA -0.343 51.709 52.037 0.025 0.000 0.962 135 A CB 0.838 19.841 19.000 0.006 0.000 1.189 135 A HN 0.077 nan 8.150 nan 0.000 0.552 136 V N -0.102 119.900 119.914 0.145 0.000 2.638 136 V HA 0.759 4.880 4.120 0.000 0.000 0.306 136 V C -0.197 176.036 176.094 0.231 0.000 1.052 136 V CA -0.203 62.215 62.300 0.197 0.000 0.885 136 V CB 1.652 33.652 31.823 0.296 0.000 0.999 136 V HN 0.318 nan 8.190 nan 0.000 0.424 137 S N 2.790 118.576 115.700 0.143 0.000 2.688 137 S HA 0.888 5.359 4.470 0.000 0.000 0.275 137 S C -0.953 173.703 174.600 0.093 0.000 1.175 137 S CA -0.306 57.977 58.200 0.137 0.000 0.818 137 S CB 2.340 65.675 63.200 0.227 0.000 1.157 137 S HN 0.759 nan 8.310 nan 0.000 0.482 138 S N 0.147 115.901 115.700 0.090 0.000 2.685 138 S HA 0.484 4.955 4.470 0.000 0.000 0.282 138 S C 0.566 175.196 174.600 0.049 0.000 1.159 138 S CA -0.861 57.392 58.200 0.088 0.000 0.833 138 S CB 1.555 64.768 63.200 0.021 0.000 1.151 138 S HN 0.734 nan 8.310 nan 0.000 0.485 139 R N 0.866 121.396 120.500 0.049 0.000 2.096 139 R HA 0.012 4.352 4.340 0.000 0.000 0.235 139 R C 0.735 176.962 176.300 -0.121 0.000 1.127 139 R CA 1.284 57.376 56.100 -0.014 0.000 0.968 139 R CB -0.119 30.194 30.300 0.022 0.000 0.861 139 R HN 0.509 nan 8.270 nan 0.000 0.440 140 S N -1.161 114.453 115.700 -0.144 0.000 2.472 140 S HA 0.146 4.617 4.470 0.000 0.000 0.303 140 S C 0.262 174.786 174.600 -0.127 0.000 1.099 140 S CA -0.739 57.356 58.200 -0.175 0.000 1.077 140 S CB 1.224 64.336 63.200 -0.147 0.000 1.031 140 S HN 0.386 nan 8.310 nan 0.000 0.487 141 H N 2.414 121.490 119.070 0.010 0.000 2.387 141 H HA -0.054 4.503 4.556 0.000 0.000 0.299 141 H C 1.916 177.283 175.328 0.065 0.000 1.090 141 H CA 2.221 58.303 56.048 0.057 0.000 1.332 141 H CB 0.019 29.821 29.762 0.067 0.000 1.386 141 H HN 0.611 nan 8.280 nan 0.000 0.516 142 T N 0.309 114.965 114.554 0.171 0.000 2.777 142 T HA -0.142 4.208 4.350 0.000 0.000 0.266 142 T C 1.394 176.208 174.700 0.190 0.000 1.040 142 T CA 1.418 63.646 62.100 0.215 0.000 1.141 142 T CB -0.216 68.733 68.868 0.135 0.000 0.868 142 T HN 0.363 nan 8.240 nan 0.000 0.444 143 D N 0.798 121.166 120.400 -0.053 0.000 2.123 143 D HA -0.078 4.563 4.640 0.000 0.000 0.196 143 D C 2.244 178.441 176.300 -0.172 0.000 0.992 143 D CA 0.894 54.734 54.000 -0.266 0.000 0.833 143 D CB -0.274 39.987 40.800 -0.897 0.000 0.954 143 D HN 0.276 nan 8.370 nan 0.000 0.455 144 R N -0.076 120.335 120.500 -0.149 0.000 2.073 144 R HA -0.153 4.187 4.340 0.000 0.000 0.234 144 R C 2.370 178.448 176.300 -0.370 0.000 1.134 144 R CA 1.181 57.119 56.100 -0.271 0.000 0.952 144 R CB -0.359 29.868 30.300 -0.122 0.000 0.850 144 R HN 0.341 nan 8.270 nan 0.000 0.433 145 H N -0.618 118.371 119.070 -0.135 0.000 2.319 145 H HA -0.182 4.375 4.556 0.000 0.000 0.297 145 H C 1.556 176.769 175.328 -0.193 0.000 1.097 145 H CA 2.250 58.237 56.048 -0.101 0.000 1.285 145 H CB -0.111 29.606 29.762 -0.075 0.000 1.368 145 H HN 0.222 nan 8.280 nan 0.000 0.495 146 F N 0.101 120.044 119.950 -0.011 0.000 2.615 146 F HA 0.119 4.646 4.527 0.000 0.000 0.297 146 F C 2.666 178.433 175.800 -0.055 0.000 1.124 146 F CA 0.528 58.514 58.000 -0.024 0.000 1.451 146 F CB -0.124 38.901 39.000 0.043 0.000 1.103 146 F HN 0.204 nan 8.300 nan 0.000 0.569 147 A N 0.297 123.113 122.820 -0.006 0.000 1.877 147 A HA -0.165 4.155 4.320 0.000 0.000 0.216 147 A C 1.948 179.509 177.584 -0.038 0.000 1.186 147 A CA 1.491 53.484 52.037 -0.073 0.000 0.620 147 A CB -1.125 17.760 19.000 -0.191 0.000 0.822 147 A HN 0.256 nan 8.150 nan 0.000 0.443 148 F N 0.397 120.319 119.950 -0.046 0.000 2.095 148 F HA -0.157 4.370 4.527 0.000 0.000 0.298 148 F C 2.266 178.006 175.800 -0.100 0.000 1.104 148 F CA 1.530 59.476 58.000 -0.091 0.000 1.232 148 F CB -0.836 38.077 39.000 -0.145 0.000 0.987 148 F HN 0.175 nan 8.300 nan 0.000 0.475 149 K N -0.109 120.310 120.400 0.031 0.000 2.032 149 K HA -0.219 4.101 4.320 0.000 0.000 0.209 149 K C 2.091 178.742 176.600 0.084 0.000 1.048 149 K CA 1.686 57.969 56.287 -0.007 0.000 0.927 149 K CB -0.362 32.078 32.500 -0.101 0.000 0.712 149 K HN 0.348 nan 8.250 nan 0.000 0.441 150 Q N 0.124 120.000 119.800 0.128 0.000 2.084 150 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 150 Q C 2.169 178.285 176.000 0.193 0.000 0.978 150 Q CA 1.606 57.515 55.803 0.176 0.000 0.844 150 Q CB -0.050 28.795 28.738 0.179 0.000 0.898 150 Q HN 0.332 nan 8.270 nan 0.000 0.426 151 M N 0.139 119.816 119.600 0.128 0.000 2.086 151 M HA -0.200 4.281 4.480 0.000 0.000 0.261 151 M C 2.230 178.592 176.300 0.102 0.000 1.067 151 M CA 1.390 56.762 55.300 0.120 0.000 1.116 151 M CB -0.342 32.312 32.600 0.089 0.000 1.348 151 M HN 0.244 nan 8.290 nan 0.000 0.407 152 E N 0.524 120.768 120.200 0.074 0.000 2.085 152 E HA -0.268 4.083 4.350 0.000 0.000 0.194 152 E C 1.928 178.551 176.600 0.039 0.000 0.994 152 E CA 1.571 57.990 56.400 0.032 0.000 0.801 152 E CB -0.031 29.675 29.700 0.009 0.000 0.743 152 E HN 0.571 nan 8.360 nan 0.000 0.453 153 Q N -0.394 119.445 119.800 0.065 0.000 2.096 153 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 153 Q C 2.061 178.092 176.000 0.052 0.000 0.982 153 Q CA 1.541 57.379 55.803 0.060 0.000 0.850 153 Q CB -0.151 28.636 28.738 0.082 0.000 0.901 153 Q HN 0.320 nan 8.270 nan 0.000 0.422 154 A N -0.549 122.325 122.820 0.090 0.000 2.167 154 A HA 0.210 4.530 4.320 0.000 0.000 0.214 154 A C 1.456 179.061 177.584 0.035 0.000 1.151 154 A CA 1.072 53.147 52.037 0.064 0.000 0.735 154 A CB -0.048 19.046 19.000 0.155 0.000 0.802 154 A HN 0.511 nan 8.150 nan 0.000 0.467 155 G N -2.660 106.155 108.800 0.026 0.000 2.183 155 G HA2 0.214 4.175 3.960 0.000 0.000 0.168 155 G HA3 0.214 4.175 3.960 0.000 0.000 0.168 155 G C 0.315 175.192 174.900 -0.038 0.000 1.008 155 G CA 0.035 45.130 45.100 -0.009 0.000 0.677 155 G HN 1.395 nan 8.290 nan 0.000 0.498 156 A N 0.880 123.688 122.820 -0.022 0.000 2.407 156 A HA 0.659 4.979 4.320 0.000 0.000 0.248 156 A C 0.535 178.059 177.584 -0.100 0.000 1.082 156 A CA -0.057 51.938 52.037 -0.070 0.000 0.785 156 A CB 0.287 19.276 19.000 -0.018 0.000 1.020 156 A HN 0.578 nan 8.150 nan 0.000 0.489 157 I N 2.489 122.948 120.570 -0.186 0.000 2.325 157 I HA 0.152 4.323 4.170 0.000 0.000 0.291 157 I C -0.022 176.038 176.117 -0.095 0.000 1.019 157 I CA -0.149 61.062 61.300 -0.148 0.000 1.302 157 I CB 0.552 38.433 38.000 -0.198 0.000 1.401 157 I HN 0.455 nan 8.210 nan 0.000 0.485 158 L N 6.272 127.440 121.223 -0.093 0.000 2.312 158 L HA 0.262 4.602 4.340 0.000 0.000 0.287 158 L C 0.641 177.434 176.870 -0.128 0.000 1.091 158 L CA 0.123 54.876 54.840 -0.144 0.000 0.846 158 L CB 0.521 42.462 42.059 -0.196 0.000 1.219 158 L HN 0.653 nan 8.230 nan 0.000 0.439 159 T N 1.228 115.722 114.554 -0.101 0.000 2.905 159 T HA 0.696 5.046 4.350 0.000 0.000 0.283 159 T C -0.089 174.554 174.700 -0.094 0.000 1.031 159 T CA -0.285 61.776 62.100 -0.064 0.000 1.002 159 T CB 1.843 70.718 68.868 0.012 0.000 1.200 159 T HN 0.627 nan 8.240 nan 0.000 0.560 160 T N -1.160 113.352 114.554 -0.069 0.000 2.930 160 T HA 0.462 4.812 4.350 0.000 0.000 0.290 160 T C 1.544 176.215 174.700 -0.048 0.000 1.052 160 T CA 0.025 62.082 62.100 -0.072 0.000 1.017 160 T CB 1.243 70.066 68.868 -0.075 0.000 1.137 160 T HN 0.619 nan 8.240 nan 0.000 0.511 161 S N 0.656 116.329 115.700 -0.045 0.000 2.359 161 S HA -0.194 4.276 4.470 0.000 0.000 0.224 161 S C 1.559 176.137 174.600 -0.036 0.000 1.035 161 S CA 1.166 59.344 58.200 -0.037 0.000 1.018 161 S CB -0.816 62.362 63.200 -0.036 0.000 0.876 161 S HN 0.778 nan 8.310 nan 0.000 0.448 162 E N 2.041 122.219 120.200 -0.036 0.000 2.072 162 E HA -0.041 4.310 4.350 0.000 0.000 0.191 162 E C 2.520 179.105 176.600 -0.025 0.000 0.985 162 E CA 1.096 57.478 56.400 -0.030 0.000 0.801 162 E CB -0.530 29.154 29.700 -0.027 0.000 0.750 162 E HN 0.706 nan 8.360 nan 0.000 0.452 163 A N 1.227 124.031 122.820 -0.027 0.000 1.933 163 A HA -0.148 4.173 4.320 0.000 0.000 0.218 163 A C 2.416 179.983 177.584 -0.029 0.000 1.175 163 A CA 1.897 53.920 52.037 -0.024 0.000 0.628 163 A CB -0.743 18.242 19.000 -0.026 0.000 0.814 163 A HN 0.186 nan 8.150 nan 0.000 0.444 164 T N 0.490 115.023 114.554 -0.034 0.000 2.770 164 T HA -0.065 4.285 4.350 0.000 0.000 0.263 164 T C 1.819 176.487 174.700 -0.053 0.000 1.039 164 T CA 1.299 63.371 62.100 -0.048 0.000 1.142 164 T CB -0.274 68.570 68.868 -0.041 0.000 0.868 164 T HN 0.286 nan 8.240 nan 0.000 0.435 165 I N 1.463 122.006 120.570 -0.045 0.000 2.118 165 I HA -0.107 4.063 4.170 0.000 0.000 0.241 165 I C 2.333 178.425 176.117 -0.043 0.000 1.070 165 I CA 1.509 62.780 61.300 -0.049 0.000 1.327 165 I CB -1.371 36.600 38.000 -0.048 0.000 1.034 165 I HN 0.258 nan 8.210 nan 0.000 0.405 166 L N 0.104 121.316 121.223 -0.018 0.000 2.313 166 L HA -0.015 4.326 4.340 0.000 0.000 0.214 166 L C 2.533 179.398 176.870 -0.008 0.000 1.119 166 L CA 0.886 55.737 54.840 0.018 0.000 0.809 166 L CB -0.834 41.254 42.059 0.049 0.000 0.933 166 L HN 0.286 nan 8.230 nan 0.000 0.449 167 G N 0.108 108.889 108.800 -0.032 0.000 2.421 167 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 167 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 167 G C 1.623 176.483 174.900 -0.067 0.000 1.143 167 G CA 0.242 45.315 45.100 -0.044 0.000 0.784 167 G HN 0.196 nan 8.290 nan 0.000 0.541 168 L N 0.745 121.917 121.223 -0.086 0.000 2.083 168 L HA -0.077 4.263 4.340 0.000 0.000 0.209 168 L C 3.002 179.769 176.870 -0.173 0.000 1.083 168 L CA 1.180 55.953 54.840 -0.111 0.000 0.752 168 L CB -0.278 41.716 42.059 -0.108 0.000 0.899 168 L HN 0.272 nan 8.230 nan 0.000 0.433 169 V N -3.841 115.945 119.914 -0.213 0.000 2.878 169 V HA 0.314 4.434 4.120 0.000 0.000 0.250 169 V C 1.798 177.809 176.094 -0.139 0.000 1.075 169 V CA 0.818 62.875 62.300 -0.404 0.000 1.096 169 V CB -0.461 31.188 31.823 -0.290 0.000 0.724 169 V HN 0.528 nan 8.190 nan 0.000 0.467 170 G N 0.021 108.787 108.800 -0.057 0.000 2.302 170 G HA2 -0.020 3.940 3.960 0.000 0.000 0.263 170 G HA3 -0.020 3.940 3.960 0.000 0.000 0.263 170 G C 0.738 175.623 174.900 -0.026 0.000 0.995 170 G CA 0.243 45.331 45.100 -0.020 0.000 0.622 170 G HN 1.930 nan 8.290 nan 0.000 0.538 171 G N -1.954 106.820 108.800 -0.043 0.000 2.489 171 G HA2 0.624 4.584 3.960 0.000 0.000 0.291 171 G HA3 0.624 4.584 3.960 0.000 0.000 0.291 171 G C 0.579 175.271 174.900 -0.346 0.000 1.487 171 G CA 0.821 45.836 45.100 -0.141 0.000 0.795 171 G HN 1.428 nan 8.290 nan 0.000 0.513 172 S N -1.053 114.264 115.700 -0.638 0.000 2.515 172 S HA -0.003 4.467 4.470 0.000 0.000 0.231 172 S C 0.945 175.201 174.600 -0.573 0.000 0.987 172 S CA 1.631 59.042 58.200 -1.314 0.000 0.936 172 S CB 0.178 62.760 63.200 -1.030 0.000 0.766 172 S HN 0.363 nan 8.310 nan 0.000 0.528 173 D N 0.826 121.080 120.400 -0.244 0.000 2.339 173 D HA 0.101 4.741 4.640 0.000 0.000 0.217 173 D C 0.336 176.641 176.300 0.009 0.000 1.050 173 D CA 0.060 54.011 54.000 -0.082 0.000 0.856 173 D CB -0.260 40.499 40.800 -0.069 0.000 0.922 173 D HN 0.519 nan 8.370 nan 0.000 0.518 174 H N 0.721 119.774 119.070 -0.028 0.000 2.886 174 H HA 0.015 4.571 4.556 0.000 0.000 0.329 174 H C -1.554 173.827 175.328 0.087 0.000 1.044 174 H CA -1.024 55.049 56.048 0.042 0.000 1.456 174 H CB 1.542 31.351 29.762 0.077 0.000 1.464 174 H HN -0.111 nan 8.280 nan 0.000 0.573 175 P HA -0.154 nan 4.420 nan 0.000 0.218 175 P C 0.556 177.906 177.300 0.084 0.000 1.146 175 P CA 1.508 64.547 63.100 -0.102 0.000 0.820 175 P CB 0.360 31.931 31.700 -0.216 0.000 0.778 176 K N -2.647 117.944 120.400 0.318 0.000 2.414 176 K HA 0.179 4.500 4.320 0.000 0.000 0.204 176 K C 1.205 177.958 176.600 0.256 0.000 1.026 176 K CA -0.346 56.109 56.287 0.281 0.000 1.108 176 K CB -0.422 32.237 32.500 0.266 0.000 0.855 176 K HN 0.155 nan 8.250 nan 0.000 0.517 177 F N 2.919 122.978 119.950 0.181 0.000 2.102 177 F HA -0.184 4.343 4.527 0.000 0.000 0.298 177 F C 1.841 177.664 175.800 0.037 0.000 1.105 177 F CA 1.767 59.814 58.000 0.078 0.000 1.239 177 F CB 0.184 39.232 39.000 0.080 0.000 0.991 177 F HN -0.118 nan 8.300 nan 0.000 0.474 178 K N 0.109 120.486 120.400 -0.039 0.000 2.063 178 K HA -0.217 4.103 4.320 0.000 0.000 0.208 178 K C 2.102 178.596 176.600 -0.177 0.000 1.048 178 K CA 1.913 58.108 56.287 -0.153 0.000 0.928 178 K CB -0.363 32.147 32.500 0.018 0.000 0.713 178 K HN 0.429 nan 8.250 nan 0.000 0.442 179 E N 0.327 120.473 120.200 -0.090 0.000 2.031 179 E HA -0.183 4.168 4.350 0.000 0.000 0.193 179 E C 2.070 178.600 176.600 -0.116 0.000 0.994 179 E CA 1.739 58.095 56.400 -0.074 0.000 0.800 179 E CB -0.019 29.668 29.700 -0.022 0.000 0.752 179 E HN 0.254 nan 8.360 nan 0.000 0.447 180 V N -0.931 118.897 119.914 -0.143 0.000 2.809 180 V HA -0.184 3.936 4.120 0.000 0.000 0.256 180 V C 2.168 178.122 176.094 -0.233 0.000 1.080 180 V CA 1.732 63.939 62.300 -0.154 0.000 1.102 180 V CB -0.439 31.312 31.823 -0.119 0.000 0.705 180 V HN 0.207 nan 8.190 nan 0.000 0.475 181 Q N 0.798 120.354 119.800 -0.407 0.000 2.181 181 Q HA -0.234 4.106 4.340 0.000 0.000 0.205 181 Q C 2.231 178.089 176.000 -0.236 0.000 0.980 181 Q CA 1.986 57.516 55.803 -0.454 0.000 0.862 181 Q CB -0.131 28.155 28.738 -0.754 0.000 0.905 181 Q HN 0.722 nan 8.270 nan 0.000 0.429 182 K N -0.021 120.270 120.400 -0.182 0.000 2.209 182 K HA -0.093 4.228 4.320 0.000 0.000 0.204 182 K C 1.884 178.432 176.600 -0.088 0.000 1.048 182 K CA 0.855 57.076 56.287 -0.111 0.000 0.940 182 K CB 0.041 32.489 32.500 -0.086 0.000 0.729 182 K HN 0.303 nan 8.250 nan 0.000 0.451 183 L N 0.501 121.667 121.223 -0.095 0.000 2.418 183 L HA 0.002 4.342 4.340 0.000 0.000 0.218 183 L C 1.484 178.314 176.870 -0.066 0.000 1.125 183 L CA 0.449 55.247 54.840 -0.071 0.000 0.835 183 L CB -0.174 41.845 42.059 -0.068 0.000 0.953 183 L HN 0.197 nan 8.230 nan 0.000 0.454 184 I N -4.462 116.061 120.570 -0.079 0.000 3.856 184 I HA 0.130 4.300 4.170 0.000 0.000 0.330 184 I C 1.470 177.554 176.117 -0.054 0.000 1.546 184 I CA 0.011 61.273 61.300 -0.063 0.000 1.132 184 I CB 0.019 37.980 38.000 -0.064 0.000 1.157 184 I HN -0.103 nan 8.210 nan 0.000 0.440 185 L N 1.532 122.721 121.223 -0.055 0.000 2.012 185 L HA -0.011 4.329 4.340 0.000 0.000 0.210 185 L C 1.410 178.263 176.870 -0.028 0.000 1.073 185 L CA 2.287 57.101 54.840 -0.042 0.000 0.748 185 L CB -0.317 41.718 42.059 -0.040 0.000 0.891 185 L HN 0.665 nan 8.230 nan 0.000 0.431 186 T N -2.808 111.730 114.554 -0.027 0.000 2.929 186 T HA 0.469 4.820 4.350 0.000 0.000 0.284 186 T C 0.265 174.952 174.700 -0.022 0.000 1.014 186 T CA -0.645 61.443 62.100 -0.020 0.000 1.051 186 T CB 1.224 70.082 68.868 -0.016 0.000 1.028 186 T HN 0.177 nan 8.240 nan 0.000 0.485 187 S N 1.358 117.046 115.700 -0.019 0.000 2.568 187 S HA 0.474 4.944 4.470 0.000 0.000 0.282 187 S C 0.854 175.440 174.600 -0.024 0.000 1.338 187 S CA -0.542 57.645 58.200 -0.022 0.000 1.045 187 S CB 0.041 63.229 63.200 -0.020 0.000 0.873 187 S HN 1.108 nan 8.310 nan 0.000 0.516 188 A N 3.591 126.394 122.820 -0.029 0.000 2.483 188 A HA 0.421 4.741 4.320 0.000 0.000 0.238 188 A C -2.173 175.394 177.584 -0.029 0.000 1.070 188 A CA -1.166 50.852 52.037 -0.030 0.000 0.770 188 A CB -0.814 18.164 19.000 -0.037 0.000 1.008 188 A HN 0.551 nan 8.150 nan 0.000 0.497 189 P HA 0.013 nan 4.420 nan 0.000 0.263 189 P C -0.569 176.707 177.300 -0.040 0.000 1.175 189 P CA 0.132 63.224 63.100 -0.013 0.000 0.761 189 P CB 0.337 32.041 31.700 0.007 0.000 0.794 190 D N 2.028 122.404 120.400 -0.039 0.000 2.358 190 D HA 0.035 4.675 4.640 0.000 0.000 0.258 190 D C 0.514 176.701 176.300 -0.188 0.000 1.223 190 D CA 0.226 54.176 54.000 -0.083 0.000 0.886 190 D CB 0.234 41.009 40.800 -0.041 0.000 1.120 190 D HN 0.285 nan 8.370 nan 0.000 0.482 191 T N 0.583 114.924 114.554 -0.354 0.000 3.243 191 T HA 0.384 4.734 4.350 0.000 0.000 0.264 191 T C 1.207 175.315 174.700 -0.987 0.000 1.000 191 T CA -0.068 61.474 62.100 -0.931 0.000 0.901 191 T CB -0.109 68.392 68.868 -0.610 0.000 1.083 191 T HN 0.511 nan 8.240 nan 0.000 0.559 192 G N 1.476 110.012 108.800 -0.441 0.000 2.221 192 G HA2 -0.246 3.715 3.960 0.000 0.000 0.265 192 G HA3 -0.246 3.715 3.960 0.000 0.000 0.265 192 G C 0.537 175.378 174.900 -0.098 0.000 1.041 192 G CA 0.453 45.450 45.100 -0.172 0.000 0.807 192 G HN 0.617 nan 8.290 nan 0.000 0.502 193 L N -0.934 120.229 121.223 -0.100 0.000 2.509 193 L HA 0.192 4.532 4.340 0.000 0.000 0.222 193 L C 0.966 177.826 176.870 -0.018 0.000 1.123 193 L CA 0.218 55.041 54.840 -0.027 0.000 0.856 193 L CB 0.284 42.312 42.059 -0.052 0.000 0.985 193 L HN 0.183 nan 8.230 nan 0.000 0.456 194 V N 0.643 120.536 119.914 -0.034 0.000 2.370 194 V HA 0.285 4.405 4.120 0.000 0.000 0.279 194 V C -1.933 174.151 176.094 -0.017 0.000 1.029 194 V CA -1.650 60.635 62.300 -0.025 0.000 0.870 194 V CB 0.815 32.619 31.823 -0.032 0.000 0.984 194 V HN 0.051 nan 8.190 nan 0.000 0.451 195 P HA 0.157 nan 4.420 nan 0.000 0.264 195 P C -0.225 177.068 177.300 -0.012 0.000 1.193 195 P CA -0.264 62.829 63.100 -0.012 0.000 0.763 195 P CB 0.436 32.132 31.700 -0.007 0.000 0.810 196 L N 2.373 123.588 121.223 -0.013 0.000 2.499 196 L HA 0.025 4.365 4.340 0.000 0.000 0.273 196 L C 1.233 178.098 176.870 -0.008 0.000 1.195 196 L CA 0.708 55.543 54.840 -0.009 0.000 0.882 196 L CB 0.622 42.677 42.059 -0.008 0.000 1.133 196 L HN 0.438 nan 8.230 nan 0.000 0.483 197 S N 2.991 118.688 115.700 -0.006 0.000 2.665 197 S HA 0.228 4.698 4.470 0.000 0.000 0.240 197 S C 0.459 175.057 174.600 -0.003 0.000 1.081 197 S CA -0.094 58.103 58.200 -0.005 0.000 0.887 197 S CB 0.332 63.529 63.200 -0.005 0.000 0.805 197 S HN 0.488 nan 8.310 nan 0.000 0.486 198 K N 2.451 122.849 120.400 -0.003 0.000 2.263 198 K HA 0.518 4.838 4.320 0.000 0.000 0.272 198 K C -1.048 175.552 176.600 -0.001 0.000 1.033 198 K CA -0.279 56.007 56.287 -0.002 0.000 0.884 198 K CB 1.152 33.651 32.500 -0.002 0.000 1.107 198 K HN 0.327 nan 8.250 nan 0.000 0.460 199 L N 0.000 121.223 121.223 -0.001 0.000 2.949 199 L HA 0.000 4.340 4.340 0.000 0.000 0.249 199 L CA 0.000 54.840 54.840 0.000 0.000 0.813 199 L CB 0.000 42.059 42.059 0.000 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502