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 3e0q_1_C DATA FIRST_RESID 3 DATA SEQUENCE ESVTANIENV KKVAHHIQKL TSIVPEIGII CGSGLGKLAD GVKDKITIPY DATA SEQUENCE TKIPNFPQTS VVGHSGNLIF GTLSGRKVVV MQGRFHMYEG YSNDTVALPI DATA SEQUENCE RVMKLLGVKI LMVSNAAGGL NRSLKLGDFV ILKDHIYLPG LGLNNILVGP DATA SEQUENCE NQEAFGTRFP ALSNAYDRDL RKLAVQVAEE NGFGNLVHQG VYVMNGGPCY DATA SEQUENCE ETPAECTMLL NMGCDVVGMS TIPEVVIARH CGIQVFAVSL VTNISVLDVE DATA SEQUENCE SDLKPNHEEV LATGAQRAEL MQSWFEKIIE KLPKD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.569 176.600 -0.052 0.000 1.382 3 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 3 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 4 S N -1.258 114.418 115.700 -0.040 0.000 3.525 4 S HA -0.232 4.236 4.470 -0.004 0.000 0.629 4 S C 0.887 175.446 174.600 -0.067 0.000 2.621 4 S CA 1.941 60.109 58.200 -0.052 0.000 3.752 4 S CB -1.877 61.281 63.200 -0.071 0.000 0.260 4 S HN 2.101 nan 8.310 nan 0.000 1.214 5 V N 0.902 120.762 119.914 -0.091 0.000 2.498 5 V HA 0.674 4.791 4.120 -0.004 0.000 0.279 5 V C 0.665 176.697 176.094 -0.103 0.000 1.048 5 V CA 0.194 62.442 62.300 -0.086 0.000 0.967 5 V CB 0.599 32.371 31.823 -0.086 0.000 0.988 5 V HN 1.100 nan 8.190 nan 0.000 0.473 6 T N 5.522 120.031 114.554 -0.075 0.000 2.928 6 T HA 0.325 4.673 4.350 -0.004 0.000 0.305 6 T C 0.901 175.548 174.700 -0.088 0.000 1.035 6 T CA 0.549 62.605 62.100 -0.074 0.000 1.145 6 T CB 1.001 69.844 68.868 -0.042 0.000 0.963 6 T HN 1.381 nan 8.240 nan 0.000 0.545 7 A N 3.992 126.741 122.820 -0.119 0.000 2.958 7 A HA 0.217 4.535 4.320 -0.004 0.000 0.247 7 A C 0.859 178.411 177.584 -0.053 0.000 1.679 7 A CA -0.851 51.091 52.037 -0.158 0.000 1.345 7 A CB -1.048 17.799 19.000 -0.255 0.000 1.013 7 A HN 0.844 nan 8.150 nan 0.000 0.641 8 N N -0.805 117.919 118.700 0.039 0.000 2.447 8 N HA 0.261 4.998 4.740 -0.004 0.000 0.271 8 N C 0.651 176.326 175.510 0.275 0.000 1.226 8 N CA -0.883 52.266 53.050 0.164 0.000 0.980 8 N CB 0.278 38.809 38.487 0.074 0.000 1.206 8 N HN 0.019 nan 8.380 nan 0.000 0.558 9 I N -0.062 120.654 120.570 0.244 0.000 2.264 9 I HA -0.198 3.970 4.170 -0.004 0.000 0.248 9 I C 1.473 177.636 176.117 0.076 0.000 1.111 9 I CA 1.640 63.016 61.300 0.127 0.000 1.382 9 I CB -0.615 37.301 38.000 -0.140 0.000 1.060 9 I HN 0.644 nan 8.210 nan 0.000 0.418 10 E N 0.583 120.808 120.200 0.043 0.000 2.051 10 E HA -0.173 4.175 4.350 -0.004 0.000 0.192 10 E C 2.026 178.632 176.600 0.010 0.000 0.991 10 E CA 1.519 57.930 56.400 0.019 0.000 0.799 10 E CB -0.390 29.319 29.700 0.014 0.000 0.748 10 E HN 0.485 nan 8.360 nan 0.000 0.449 11 N N -0.010 118.698 118.700 0.014 0.000 2.216 11 N HA -0.088 4.650 4.740 -0.004 0.000 0.183 11 N C 1.814 177.312 175.510 -0.020 0.000 1.017 11 N CA 0.830 53.873 53.050 -0.011 0.000 0.861 11 N CB -0.218 38.251 38.487 -0.030 0.000 0.986 11 N HN 0.024 nan 8.380 nan 0.000 0.428 12 V N 1.438 121.361 119.914 0.015 0.000 2.427 12 V HA -0.173 3.944 4.120 -0.004 0.000 0.248 12 V C 2.218 178.298 176.094 -0.022 0.000 1.051 12 V CA 1.419 63.728 62.300 0.016 0.000 1.048 12 V CB -0.347 31.544 31.823 0.113 0.000 0.666 12 V HN 0.242 nan 8.190 nan 0.000 0.456 13 K N 0.014 120.375 120.400 -0.066 0.000 2.026 13 K HA -0.160 4.157 4.320 -0.004 0.000 0.208 13 K C 2.270 178.578 176.600 -0.487 0.000 1.048 13 K CA 1.410 57.505 56.287 -0.320 0.000 0.929 13 K CB -0.192 32.162 32.500 -0.243 0.000 0.713 13 K HN 0.366 nan 8.250 nan 0.000 0.439 14 K N 0.301 120.592 120.400 -0.180 0.000 2.063 14 K HA -0.152 4.165 4.320 -0.004 0.000 0.208 14 K C 1.999 178.605 176.600 0.010 0.000 1.048 14 K CA 1.489 57.750 56.287 -0.043 0.000 0.928 14 K CB -0.125 32.382 32.500 0.012 0.000 0.713 14 K HN -0.026 nan 8.250 nan 0.000 0.442 15 V N 1.131 121.046 119.914 0.000 0.000 2.307 15 V HA -0.232 3.885 4.120 -0.004 0.000 0.245 15 V C 2.355 178.512 176.094 0.105 0.000 1.045 15 V CA 1.949 64.295 62.300 0.078 0.000 1.024 15 V CB -0.690 31.191 31.823 0.097 0.000 0.651 15 V HN 0.352 nan 8.190 nan 0.000 0.449 16 A N -0.515 122.318 122.820 0.021 0.000 1.883 16 A HA -0.291 4.027 4.320 -0.004 0.000 0.217 16 A C 2.003 179.665 177.584 0.130 0.000 1.186 16 A CA 2.313 54.385 52.037 0.058 0.000 0.624 16 A CB -0.965 18.037 19.000 0.003 0.000 0.822 16 A HN 0.748 nan 8.150 nan 0.000 0.444 17 H N -2.735 116.384 119.070 0.082 0.000 2.353 17 H HA -0.168 4.385 4.556 -0.004 0.000 0.300 17 H C 2.183 177.538 175.328 0.045 0.000 1.090 17 H CA 1.374 57.452 56.048 0.050 0.000 1.327 17 H CB -0.164 29.626 29.762 0.047 0.000 1.383 17 H HN 0.794 nan 8.280 nan 0.000 0.508 18 H N 0.730 119.875 119.070 0.125 0.000 2.352 18 H HA -0.112 4.441 4.556 -0.004 0.000 0.299 18 H C 2.135 177.478 175.328 0.025 0.000 1.097 18 H CA 1.730 57.816 56.048 0.063 0.000 1.311 18 H CB -0.118 29.676 29.762 0.052 0.000 1.377 18 H HN 0.251 nan 8.280 nan 0.000 0.504 19 I N 0.196 120.852 120.570 0.143 0.000 2.226 19 I HA -0.270 3.897 4.170 -0.004 0.000 0.245 19 I C 2.226 178.276 176.117 -0.112 0.000 1.100 19 I CA 1.403 62.720 61.300 0.029 0.000 1.374 19 I CB -0.288 37.763 38.000 0.085 0.000 1.057 19 I HN 0.411 nan 8.210 nan 0.000 0.413 20 Q N 0.459 120.228 119.800 -0.052 0.000 2.364 20 Q HA -0.161 4.176 4.340 -0.004 0.000 0.207 20 Q C 1.877 177.807 176.000 -0.118 0.000 0.970 20 Q CA 0.971 56.722 55.803 -0.086 0.000 0.888 20 Q CB 0.061 28.800 28.738 0.002 0.000 0.951 20 Q HN 0.430 nan 8.270 nan 0.000 0.469 21 K N -0.487 119.830 120.400 -0.138 0.000 2.365 21 K HA -0.032 4.285 4.320 -0.004 0.000 0.197 21 K C 0.957 177.451 176.600 -0.178 0.000 1.042 21 K CA 0.356 56.545 56.287 -0.163 0.000 0.987 21 K CB 0.382 32.755 32.500 -0.212 0.000 0.779 21 K HN 0.076 nan 8.250 nan 0.000 0.484 22 L N -0.244 120.861 121.223 -0.196 0.000 2.556 22 L HA 0.124 4.461 4.340 -0.004 0.000 0.226 22 L C 0.654 177.415 176.870 -0.181 0.000 1.089 22 L CA 0.816 55.555 54.840 -0.169 0.000 0.864 22 L CB 0.952 42.927 42.059 -0.140 0.000 1.067 22 L HN -0.074 nan 8.230 nan 0.000 0.477 23 T N -2.627 111.780 114.554 -0.244 0.000 2.889 23 T HA 0.338 4.686 4.350 -0.004 0.000 0.315 23 T C 0.383 174.946 174.700 -0.227 0.000 1.291 23 T CA 0.154 62.089 62.100 -0.274 0.000 1.028 23 T CB 1.409 69.971 68.868 -0.510 0.000 1.235 23 T HN -0.008 nan 8.240 nan 0.000 0.491 24 S N 2.366 117.974 115.700 -0.153 0.000 2.559 24 S HA 0.349 4.816 4.470 -0.004 0.000 0.226 24 S C 0.564 175.125 174.600 -0.066 0.000 1.000 24 S CA -0.451 57.691 58.200 -0.097 0.000 0.948 24 S CB -0.029 63.135 63.200 -0.060 0.000 0.870 24 S HN 0.636 nan 8.310 nan 0.000 0.497 25 I N 3.371 123.893 120.570 -0.079 0.000 2.436 25 I HA 0.192 4.360 4.170 -0.004 0.000 0.289 25 I C -0.249 175.904 176.117 0.060 0.000 1.083 25 I CA -0.208 61.106 61.300 0.024 0.000 1.372 25 I CB 0.847 38.928 38.000 0.134 0.000 1.408 25 I HN 0.053 nan 8.210 nan 0.000 0.516 26 V N 10.031 129.989 119.914 0.074 0.000 2.353 26 V HA 0.201 4.318 4.120 -0.004 0.000 0.264 26 V C -1.831 174.340 176.094 0.129 0.000 1.049 26 V CA -1.439 60.918 62.300 0.095 0.000 0.896 26 V CB 0.831 32.687 31.823 0.055 0.000 1.025 26 V HN 0.596 nan 8.190 nan 0.000 0.475 27 P HA 0.152 nan 4.420 nan 0.000 0.276 27 P C 0.303 177.653 177.300 0.084 0.000 1.235 27 P CA -0.056 63.130 63.100 0.142 0.000 0.772 27 P CB 1.655 33.445 31.700 0.150 0.000 0.871 28 E N 2.827 123.059 120.200 0.054 0.000 2.216 28 E HA 0.049 4.396 4.350 -0.004 0.000 0.192 28 E C -0.049 176.563 176.600 0.020 0.000 0.973 28 E CA 0.342 56.761 56.400 0.033 0.000 0.851 28 E CB 0.178 29.890 29.700 0.021 0.000 0.804 28 E HN 0.427 nan 8.360 nan 0.000 0.477 29 I N 0.860 121.440 120.570 0.015 0.000 2.465 29 I HA 0.390 4.557 4.170 -0.004 0.000 0.291 29 I C 0.065 176.181 176.117 -0.001 0.000 1.014 29 I CA -0.841 60.461 61.300 0.003 0.000 1.093 29 I CB 2.195 40.191 38.000 -0.007 0.000 1.267 29 I HN -0.013 nan 8.210 nan 0.000 0.431 30 G N 6.564 115.366 108.800 0.003 0.000 2.388 30 G HA2 0.814 4.772 3.960 -0.004 0.000 0.330 30 G HA3 0.814 4.772 3.960 -0.004 0.000 0.330 30 G C -0.851 174.062 174.900 0.022 0.000 1.142 30 G CA -0.426 44.670 45.100 -0.007 0.000 0.908 30 G HN 0.486 nan 8.290 nan 0.000 0.473 31 I N 1.970 122.553 120.570 0.021 0.000 2.478 31 I HA 0.302 4.469 4.170 -0.004 0.000 0.287 31 I C -0.548 175.596 176.117 0.046 0.000 1.042 31 I CA -0.544 60.798 61.300 0.070 0.000 1.067 31 I CB 2.291 40.347 38.000 0.094 0.000 1.233 31 I HN 0.222 nan 8.210 nan 0.000 0.431 32 I N 5.217 125.822 120.570 0.058 0.000 2.304 32 I HA 0.225 4.392 4.170 -0.004 0.000 0.291 32 I C -0.097 176.034 176.117 0.024 0.000 1.018 32 I CA -0.397 60.925 61.300 0.036 0.000 1.260 32 I CB 1.084 39.100 38.000 0.027 0.000 1.390 32 I HN 0.572 nan 8.210 nan 0.000 0.475 33 C N 6.199 125.503 119.300 0.006 0.000 2.624 33 C HA 0.460 4.918 4.460 -0.004 0.000 0.397 33 C C 1.198 176.188 174.990 0.000 0.000 1.331 33 C CA -0.111 58.894 59.018 -0.021 0.000 1.716 33 C CB -1.107 26.616 27.740 -0.029 0.000 2.452 33 C HN 0.978 nan 8.230 nan 0.000 0.586 34 G N 1.963 110.758 108.800 -0.008 0.000 3.119 34 G HA2 0.490 4.447 3.960 -0.004 0.000 0.206 34 G HA3 0.490 4.447 3.960 -0.004 0.000 0.206 34 G C -0.297 174.617 174.900 0.024 0.000 1.313 34 G CA -0.232 44.893 45.100 0.043 0.000 1.010 34 G HN 0.670 nan 8.290 nan 0.000 0.578 35 S N -0.532 115.203 115.700 0.059 0.000 2.784 35 S HA 0.344 4.811 4.470 -0.004 0.000 0.322 35 S C 1.581 176.194 174.600 0.020 0.000 1.234 35 S CA 1.661 59.892 58.200 0.052 0.000 1.064 35 S CB -0.511 62.742 63.200 0.088 0.000 0.787 35 S HN 2.317 nan 8.310 nan 0.000 0.506 36 G N 3.701 112.506 108.800 0.008 0.000 2.179 36 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.260 36 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.260 36 G C 0.469 175.319 174.900 -0.084 0.000 0.977 36 G CA 0.402 45.500 45.100 -0.003 0.000 0.641 36 G HN 0.715 nan 8.290 nan 0.000 0.533 37 L N 0.871 122.022 121.223 -0.120 0.000 2.728 37 L HA 0.301 4.638 4.340 -0.004 0.000 0.238 37 L C 2.603 179.412 176.870 -0.102 0.000 1.143 37 L CA 0.616 55.346 54.840 -0.184 0.000 0.937 37 L CB -0.031 41.870 42.059 -0.263 0.000 1.225 37 L HN 0.266 nan 8.230 nan 0.000 0.507 38 G N 0.774 109.538 108.800 -0.061 0.000 2.442 38 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.219 38 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.219 38 G C 1.640 176.518 174.900 -0.037 0.000 1.141 38 G CA 0.658 45.733 45.100 -0.040 0.000 0.763 38 G HN 0.310 nan 8.290 nan 0.000 0.554 39 K N -0.654 119.724 120.400 -0.037 0.000 2.116 39 K HA 0.141 4.458 4.320 -0.004 0.000 0.203 39 K C 2.314 178.900 176.600 -0.024 0.000 1.052 39 K CA 0.393 56.666 56.287 -0.025 0.000 0.952 39 K CB -0.209 32.281 32.500 -0.017 0.000 0.729 39 K HN 0.238 nan 8.250 nan 0.000 0.446 40 L N 1.587 122.784 121.223 -0.043 0.000 1.990 40 L HA -0.221 4.116 4.340 -0.004 0.000 0.213 40 L C 2.256 179.114 176.870 -0.019 0.000 1.072 40 L CA 2.044 56.865 54.840 -0.031 0.000 0.755 40 L CB -0.798 41.217 42.059 -0.074 0.000 0.889 40 L HN 0.157 nan 8.230 nan 0.000 0.432 41 A N -0.761 122.039 122.820 -0.033 0.000 1.903 41 A HA -0.308 4.010 4.320 -0.004 0.000 0.219 41 A C 2.035 179.610 177.584 -0.015 0.000 1.191 41 A CA 2.277 54.298 52.037 -0.026 0.000 0.638 41 A CB -1.093 17.887 19.000 -0.034 0.000 0.823 41 A HN 0.603 nan 8.150 nan 0.000 0.451 42 D N -0.859 119.532 120.400 -0.014 0.000 2.218 42 D HA -0.041 4.596 4.640 -0.004 0.000 0.204 42 D C 1.767 178.068 176.300 0.002 0.000 0.976 42 D CA 1.340 55.337 54.000 -0.006 0.000 0.853 42 D CB -0.424 40.371 40.800 -0.007 0.000 0.939 42 D HN 0.483 nan 8.370 nan 0.000 0.481 43 G N -0.000 108.802 108.800 0.005 0.000 3.189 43 G HA2 0.134 4.092 3.960 -0.004 0.000 0.225 43 G HA3 0.134 4.092 3.960 -0.004 0.000 0.225 43 G C 0.505 175.416 174.900 0.018 0.000 1.159 43 G CA -0.224 44.883 45.100 0.013 0.000 0.763 43 G HN 0.045 nan 8.290 nan 0.000 0.549 44 V N 1.616 121.540 119.914 0.017 0.000 2.599 44 V HA 0.056 4.173 4.120 -0.004 0.000 0.300 44 V C 0.461 176.571 176.094 0.027 0.000 1.034 44 V CA 0.111 62.425 62.300 0.023 0.000 1.115 44 V CB 0.684 32.519 31.823 0.020 0.000 0.934 44 V HN 0.275 nan 8.190 nan 0.000 0.485 45 K N 3.624 124.042 120.400 0.030 0.000 2.185 45 K HA 0.239 4.556 4.320 -0.004 0.000 0.271 45 K C 0.068 176.689 176.600 0.035 0.000 1.013 45 K CA -0.489 55.816 56.287 0.029 0.000 0.943 45 K CB 0.345 32.861 32.500 0.027 0.000 0.998 45 K HN 0.703 nan 8.250 nan 0.000 0.468 46 D N 1.355 121.774 120.400 0.031 0.000 2.723 46 D HA -0.174 4.463 4.640 -0.004 0.000 0.236 46 D C -0.193 176.134 176.300 0.045 0.000 1.138 46 D CA 1.124 55.143 54.000 0.033 0.000 0.676 46 D CB -0.887 39.932 40.800 0.031 0.000 1.069 46 D HN 0.633 nan 8.370 nan 0.000 0.430 47 K N -0.181 120.247 120.400 0.047 0.000 2.126 47 K HA 0.554 4.871 4.320 -0.004 0.000 0.257 47 K C 0.029 176.670 176.600 0.068 0.000 1.007 47 K CA -0.437 55.890 56.287 0.066 0.000 0.928 47 K CB 1.417 33.949 32.500 0.053 0.000 1.013 47 K HN 0.142 nan 8.250 nan 0.000 0.473 48 I N 2.093 122.727 120.570 0.106 0.000 2.499 48 I HA 0.138 4.306 4.170 -0.004 0.000 0.288 48 I C -0.888 175.307 176.117 0.130 0.000 1.048 48 I CA -0.823 60.532 61.300 0.091 0.000 1.062 48 I CB 2.380 40.419 38.000 0.064 0.000 1.238 48 I HN 0.722 nan 8.210 nan 0.000 0.426 49 T N 7.212 121.814 114.554 0.080 0.000 2.758 49 T HA 0.575 4.923 4.350 -0.004 0.000 0.285 49 T C -0.066 174.671 174.700 0.062 0.000 0.981 49 T CA -0.262 61.879 62.100 0.068 0.000 0.965 49 T CB 0.857 69.741 68.868 0.026 0.000 0.927 49 T HN 0.277 nan 8.240 nan 0.000 0.448 50 I N 5.748 126.370 120.570 0.087 0.000 2.354 50 I HA 0.320 4.487 4.170 -0.004 0.000 0.286 50 I C -2.405 173.729 176.117 0.028 0.000 1.007 50 I CA -2.761 58.580 61.300 0.068 0.000 1.167 50 I CB 1.635 39.700 38.000 0.108 0.000 1.320 50 I HN 0.277 nan 8.210 nan 0.000 0.458 51 P HA 0.029 nan 4.420 nan 0.000 0.271 51 P C 0.186 177.532 177.300 0.077 0.000 1.216 51 P CA -0.111 62.972 63.100 -0.029 0.000 0.776 51 P CB 0.374 32.064 31.700 -0.018 0.000 0.881 52 Y N 0.986 121.264 120.300 -0.036 0.000 2.241 52 Y HA -0.194 4.353 4.550 -0.005 0.000 0.286 52 Y C 2.421 178.352 175.900 0.051 0.000 1.166 52 Y CA 1.920 60.017 58.100 -0.005 0.000 1.203 52 Y CB -2.311 36.278 38.460 0.215 0.000 0.977 52 Y HN 0.363 nan 8.280 nan 0.000 0.529 53 T N -2.397 112.275 114.554 0.197 0.000 2.977 53 T HA -0.103 4.245 4.350 -0.004 0.000 0.271 53 T C 1.348 176.096 174.700 0.079 0.000 1.105 53 T CA 0.928 63.104 62.100 0.127 0.000 1.116 53 T CB -0.053 68.863 68.868 0.080 0.000 0.878 53 T HN 0.031 nan 8.240 nan 0.000 0.509 54 K N 0.810 121.252 120.400 0.070 0.000 2.374 54 K HA 0.394 4.711 4.320 -0.004 0.000 0.196 54 K C 0.261 176.874 176.600 0.022 0.000 1.023 54 K CA -0.078 56.243 56.287 0.057 0.000 1.103 54 K CB 0.204 32.749 32.500 0.075 0.000 0.848 54 K HN 0.523 nan 8.250 nan 0.000 0.528 55 I N 3.329 123.889 120.570 -0.016 0.000 2.330 55 I HA 0.196 4.364 4.170 -0.004 0.000 0.286 55 I C -2.451 173.590 176.117 -0.126 0.000 1.025 55 I CA -2.456 58.768 61.300 -0.127 0.000 1.197 55 I CB 1.276 39.224 38.000 -0.088 0.000 1.358 55 I HN -0.288 nan 8.210 nan 0.000 0.467 56 P HA 0.083 nan 4.420 nan 0.000 0.264 56 P C -0.080 177.182 177.300 -0.064 0.000 1.193 56 P CA 0.379 63.379 63.100 -0.167 0.000 0.763 56 P CB 0.234 31.798 31.700 -0.226 0.000 0.810 57 N N -1.160 117.528 118.700 -0.020 0.000 2.900 57 N HA -0.251 4.486 4.740 -0.004 0.000 0.240 57 N C -0.230 175.264 175.510 -0.028 0.000 0.953 57 N CA 0.148 53.183 53.050 -0.026 0.000 0.950 57 N CB -1.663 36.801 38.487 -0.039 0.000 1.102 57 N HN 0.353 nan 8.380 nan 0.000 0.593 58 F N 2.015 121.888 119.950 -0.127 0.000 2.418 58 F HA 0.331 4.855 4.527 -0.004 0.000 0.341 58 F C -1.766 173.922 175.800 -0.187 0.000 1.120 58 F CA -1.826 56.068 58.000 -0.178 0.000 1.232 58 F CB 0.639 39.550 39.000 -0.149 0.000 1.175 58 F HN -0.161 nan 8.300 nan 0.000 0.569 59 P HA 0.080 nan 4.420 nan 0.000 0.272 59 P C -1.511 175.851 177.300 0.103 0.000 1.223 59 P CA -0.235 62.581 63.100 -0.474 0.000 0.784 59 P CB 0.528 31.431 31.700 -1.328 0.000 0.923 60 Q N 0.719 120.693 119.800 0.290 0.000 2.293 60 Q HA 0.561 4.898 4.340 -0.004 0.000 0.261 60 Q C -0.269 176.031 176.000 0.501 0.000 0.960 60 Q CA 0.000 56.059 55.803 0.426 0.000 0.882 60 Q CB 2.082 30.985 28.738 0.276 0.000 1.275 60 Q HN 0.352 nan 8.270 nan 0.000 0.445 61 T N 0.391 115.176 114.554 0.386 0.000 2.868 61 T HA 0.650 4.997 4.350 -0.004 0.000 0.306 61 T C -1.124 173.644 174.700 0.114 0.000 1.224 61 T CA -0.261 61.938 62.100 0.166 0.000 1.012 61 T CB 1.513 70.178 68.868 -0.339 0.000 1.221 61 T HN 0.439 nan 8.240 nan 0.000 0.499 62 S N 0.668 116.422 115.700 0.091 0.000 2.588 62 S HA 0.710 5.177 4.470 -0.004 0.000 0.275 62 S C -1.240 173.397 174.600 0.061 0.000 1.130 62 S CA -0.559 57.684 58.200 0.071 0.000 0.855 62 S CB 1.873 65.132 63.200 0.098 0.000 1.116 62 S HN 0.586 nan 8.310 nan 0.000 0.472 63 V N 2.411 122.360 119.914 0.058 0.000 2.313 63 V HA 0.360 4.477 4.120 -0.004 0.000 0.278 63 V C 0.497 176.618 176.094 0.046 0.000 1.017 63 V CA -0.408 61.918 62.300 0.044 0.000 0.823 63 V CB 1.141 32.970 31.823 0.010 0.000 1.010 63 V HN 0.908 nan 8.190 nan 0.000 0.443 64 V N 6.028 125.972 119.914 0.050 0.000 5.637 64 V HA -0.292 3.826 4.120 -0.004 0.000 0.246 64 V C 1.437 177.609 176.094 0.130 0.000 0.678 64 V CA 2.100 64.433 62.300 0.056 0.000 0.578 64 V CB -1.074 30.756 31.823 0.011 0.000 0.235 64 V HN 1.950 nan 8.190 nan 0.000 0.609 65 G N 1.638 110.522 108.800 0.140 0.000 2.241 65 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.244 65 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.244 65 G C -0.094 174.912 174.900 0.176 0.000 0.998 65 G CA 0.454 45.646 45.100 0.154 0.000 0.621 65 G HN 1.354 nan 8.290 nan 0.000 0.519 66 H N 1.266 120.338 119.070 0.004 0.000 2.782 66 H HA 0.629 5.182 4.556 -0.004 0.000 0.285 66 H C 0.719 176.026 175.328 -0.034 0.000 1.093 66 H CA 0.223 56.262 56.048 -0.014 0.000 1.410 66 H CB 1.258 31.007 29.762 -0.021 0.000 1.439 66 H HN 0.259 nan 8.280 nan 0.000 0.469 67 S N 2.776 118.487 115.700 0.019 0.000 2.558 67 S HA 0.149 4.616 4.470 -0.004 0.000 0.291 67 S C 1.104 175.598 174.600 -0.176 0.000 1.306 67 S CA -0.219 57.961 58.200 -0.034 0.000 1.056 67 S CB 0.177 63.360 63.200 -0.027 0.000 0.836 67 S HN 0.853 nan 8.310 nan 0.000 0.504 68 G N 3.532 112.125 108.800 -0.346 0.000 2.664 68 G HA2 0.258 4.215 3.960 -0.004 0.000 0.242 68 G HA3 0.258 4.215 3.960 -0.004 0.000 0.242 68 G C -0.409 173.733 174.900 -1.263 0.000 1.225 68 G CA -0.488 44.123 45.100 -0.815 0.000 0.849 68 G HN 0.812 nan 8.290 nan 0.000 0.581 69 N N -0.835 117.269 118.700 -0.993 0.000 2.229 69 N HA 0.358 5.095 4.740 -0.004 0.000 0.298 69 N C -1.378 174.034 175.510 -0.164 0.000 1.114 69 N CA -0.688 52.050 53.050 -0.520 0.000 0.776 69 N CB 2.300 40.658 38.487 -0.216 0.000 1.501 69 N HN 0.135 nan 8.380 nan 0.000 0.474 70 L N 1.798 123.062 121.223 0.068 0.000 2.275 70 L HA 0.530 4.867 4.340 -0.004 0.000 0.288 70 L C -0.170 176.707 176.870 0.011 0.000 1.046 70 L CA -0.290 54.589 54.840 0.065 0.000 0.805 70 L CB 0.509 42.621 42.059 0.087 0.000 1.193 70 L HN 0.442 nan 8.230 nan 0.000 0.426 71 I N 4.461 124.970 120.570 -0.102 0.000 2.355 71 I HA 0.324 4.491 4.170 -0.004 0.000 0.288 71 I C -0.718 175.304 176.117 -0.159 0.000 0.999 71 I CA -0.375 60.898 61.300 -0.046 0.000 1.163 71 I CB 0.915 38.895 38.000 -0.034 0.000 1.316 71 I HN 0.309 nan 8.210 nan 0.000 0.454 72 F N 3.869 123.828 119.950 0.015 0.000 2.432 72 F HA 0.862 5.386 4.527 -0.004 0.000 0.329 72 F C 0.958 176.767 175.800 0.014 0.000 1.076 72 F CA -0.131 57.879 58.000 0.017 0.000 1.018 72 F CB 1.892 40.901 39.000 0.014 0.000 1.201 72 F HN 0.570 nan 8.300 nan 0.000 0.489 73 G N 0.323 109.239 108.800 0.193 0.000 2.398 73 G HA2 0.413 4.371 3.960 -0.004 0.000 0.251 73 G HA3 0.413 4.371 3.960 -0.004 0.000 0.251 73 G C -1.242 173.707 174.900 0.082 0.000 1.277 73 G CA -0.288 44.881 45.100 0.115 0.000 0.927 73 G HN 0.809 nan 8.290 nan 0.000 0.477 74 T N -2.184 112.404 114.554 0.056 0.000 2.930 74 T HA 0.795 5.143 4.350 -0.004 0.000 0.290 74 T C -1.419 173.301 174.700 0.034 0.000 1.052 74 T CA -0.775 61.351 62.100 0.043 0.000 1.017 74 T CB 2.214 71.104 68.868 0.037 0.000 1.137 74 T HN 1.304 nan 8.240 nan 0.000 0.511 75 L N 1.384 122.625 121.223 0.030 0.000 2.505 75 L HA 0.572 4.909 4.340 -0.004 0.000 0.266 75 L C 0.346 177.231 176.870 0.025 0.000 0.954 75 L CA 0.245 55.103 54.840 0.031 0.000 0.852 75 L CB 1.763 43.844 42.059 0.036 0.000 1.282 75 L HN 1.051 nan 8.230 nan 0.000 0.403 76 S N 3.175 118.891 115.700 0.027 0.000 3.521 76 S HA -0.157 4.311 4.470 -0.004 0.000 0.362 76 S C 1.219 175.829 174.600 0.015 0.000 1.044 76 S CA 1.581 59.794 58.200 0.022 0.000 1.091 76 S CB -1.545 61.666 63.200 0.018 0.000 0.908 76 S HN 1.840 nan 8.310 nan 0.000 0.473 77 G N -0.290 108.521 108.800 0.018 0.000 2.155 77 G HA2 -0.330 3.627 3.960 -0.004 0.000 0.257 77 G HA3 -0.330 3.627 3.960 -0.004 0.000 0.257 77 G C -0.044 174.866 174.900 0.015 0.000 0.983 77 G CA 0.549 45.659 45.100 0.017 0.000 0.676 77 G HN 0.614 nan 8.290 nan 0.000 0.528 78 R N -0.044 120.465 120.500 0.015 0.000 2.664 78 R HA 0.501 4.838 4.340 -0.004 0.000 0.286 78 R C 0.062 176.377 176.300 0.025 0.000 0.967 78 R CA -0.837 55.271 56.100 0.014 0.000 0.933 78 R CB 1.045 31.346 30.300 0.002 0.000 1.146 78 R HN 0.254 nan 8.270 nan 0.000 0.468 79 K N 1.368 121.788 120.400 0.033 0.000 2.297 79 K HA 0.267 4.585 4.320 -0.004 0.000 0.286 79 K C 0.198 176.828 176.600 0.050 0.000 1.053 79 K CA -0.351 55.968 56.287 0.054 0.000 0.940 79 K CB 0.963 33.503 32.500 0.067 0.000 1.019 79 K HN 0.437 nan 8.250 nan 0.000 0.475 80 V N -0.224 119.719 119.914 0.048 0.000 3.040 80 V HA 0.673 4.790 4.120 -0.004 0.000 0.312 80 V C -1.029 175.019 176.094 -0.076 0.000 1.115 80 V CA -0.993 61.308 62.300 0.001 0.000 0.998 80 V CB 1.959 33.779 31.823 -0.005 0.000 1.042 80 V HN 0.441 nan 8.190 nan 0.000 0.433 81 V N 3.540 123.339 119.914 -0.192 0.000 2.487 81 V HA 0.748 4.865 4.120 -0.004 0.000 0.298 81 V C -0.696 175.237 176.094 -0.268 0.000 1.028 81 V CA -0.261 61.740 62.300 -0.498 0.000 0.860 81 V CB 1.857 33.257 31.823 -0.706 0.000 0.991 81 V HN 0.938 nan 8.190 nan 0.000 0.427 82 V N 7.984 127.749 119.914 -0.249 0.000 2.398 82 V HA 0.456 4.574 4.120 -0.004 0.000 0.286 82 V C 0.276 176.329 176.094 -0.069 0.000 1.026 82 V CA -0.460 61.776 62.300 -0.107 0.000 0.868 82 V CB 1.664 33.447 31.823 -0.066 0.000 0.982 82 V HN 0.909 nan 8.190 nan 0.000 0.443 83 M N 4.506 124.109 119.600 0.004 0.000 2.077 83 M HA 0.315 4.792 4.480 -0.004 0.000 0.348 83 M C -0.045 176.296 176.300 0.068 0.000 1.252 83 M CA 0.068 55.429 55.300 0.102 0.000 1.096 83 M CB 0.668 33.355 32.600 0.144 0.000 1.568 83 M HN 0.701 nan 8.290 nan 0.000 0.456 84 Q N 3.596 123.419 119.800 0.038 0.000 2.509 84 Q HA 0.520 4.857 4.340 -0.004 0.000 0.236 84 Q C -0.685 175.259 176.000 -0.094 0.000 1.073 84 Q CA -0.306 55.472 55.803 -0.041 0.000 0.867 84 Q CB 0.939 29.628 28.738 -0.081 0.000 1.181 84 Q HN 0.945 nan 8.270 nan 0.000 0.526 85 G N 3.460 112.233 108.800 -0.045 0.000 3.305 85 G HA2 -0.076 3.881 3.960 -0.004 0.000 0.649 85 G HA3 -0.076 3.881 3.960 -0.004 0.000 0.649 85 G C -1.178 173.646 174.900 -0.127 0.000 1.255 85 G CA -0.990 44.054 45.100 -0.093 0.000 1.137 85 G HN 0.568 nan 8.290 nan 0.000 0.535 86 R N 0.424 120.736 120.500 -0.314 0.000 2.902 86 R HA 0.798 5.136 4.340 -0.004 0.000 0.258 86 R C -0.885 174.911 176.300 -0.840 0.000 1.071 86 R CA -1.001 54.822 56.100 -0.461 0.000 1.024 86 R CB 1.364 31.399 30.300 -0.440 0.000 1.184 86 R HN 0.290 nan 8.270 nan 0.000 0.492 87 F N 0.945 120.602 119.950 -0.488 0.000 2.359 87 F HA 0.316 4.840 4.527 -0.004 0.000 0.369 87 F C -0.072 175.507 175.800 -0.369 0.000 1.084 87 F CA -0.748 56.912 58.000 -0.567 0.000 1.096 87 F CB 0.762 39.281 39.000 -0.802 0.000 1.335 87 F HN 0.346 nan 8.300 nan 0.000 0.457 88 H N 2.879 121.947 119.070 -0.004 0.000 2.548 88 H HA 0.230 4.784 4.556 -0.004 0.000 0.331 88 H C 1.189 176.373 175.328 -0.240 0.000 1.093 88 H CA -0.613 55.267 56.048 -0.281 0.000 1.367 88 H CB 1.200 30.448 29.762 -0.857 0.000 1.455 88 H HN 0.506 nan 8.280 nan 0.000 0.519 89 M N 1.971 121.540 119.600 -0.051 0.000 2.296 89 M HA -0.124 4.353 4.480 -0.004 0.000 0.265 89 M C 1.344 177.630 176.300 -0.022 0.000 1.064 89 M CA 1.163 56.476 55.300 0.021 0.000 1.109 89 M CB -0.651 31.996 32.600 0.079 0.000 1.396 89 M HN 0.774 nan 8.290 nan 0.000 0.430 90 Y N 0.254 120.623 120.300 0.115 0.000 2.574 90 Y HA 0.043 4.591 4.550 -0.003 0.000 0.294 90 Y C 1.687 177.583 175.900 -0.006 0.000 1.142 90 Y CA 0.327 58.445 58.100 0.030 0.000 1.314 90 Y CB -1.199 37.254 38.460 -0.013 0.000 0.991 90 Y HN 0.145 nan 8.280 nan 0.000 0.555 91 E N 0.712 120.853 120.200 -0.098 0.000 2.427 91 E HA 0.083 4.430 4.350 -0.004 0.000 0.196 91 E C 1.818 178.255 176.600 -0.272 0.000 1.028 91 E CA 0.851 57.167 56.400 -0.139 0.000 0.864 91 E CB -0.206 29.342 29.700 -0.254 0.000 0.813 91 E HN 0.719 nan 8.360 nan 0.000 0.514 92 G N 0.687 109.381 108.800 -0.176 0.000 2.159 92 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.227 92 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.227 92 G C -0.095 174.721 174.900 -0.139 0.000 0.986 92 G CA -0.091 44.922 45.100 -0.144 0.000 0.651 92 G HN 0.155 nan 8.290 nan 0.000 0.523 93 Y N 2.257 122.556 120.300 -0.002 0.000 2.578 93 Y HA 0.398 4.945 4.550 -0.004 0.000 0.339 93 Y C 1.575 177.449 175.900 -0.043 0.000 1.231 93 Y CA 0.230 58.322 58.100 -0.013 0.000 1.461 93 Y CB 0.603 39.072 38.460 0.014 0.000 1.323 93 Y HN 0.431 nan 8.280 nan 0.000 0.590 94 S N 1.152 116.918 115.700 0.109 0.000 2.645 94 S HA 0.151 4.618 4.470 -0.004 0.000 0.266 94 S C 0.933 175.517 174.600 -0.026 0.000 1.258 94 S CA -0.742 57.468 58.200 0.016 0.000 0.990 94 S CB 0.751 63.940 63.200 -0.019 0.000 0.967 94 S HN 0.686 nan 8.310 nan 0.000 0.556 95 N N 1.535 120.209 118.700 -0.042 0.000 2.069 95 N HA -0.131 4.606 4.740 -0.004 0.000 0.191 95 N C 1.177 176.609 175.510 -0.131 0.000 1.031 95 N CA 1.639 54.647 53.050 -0.070 0.000 0.852 95 N CB -0.743 37.709 38.487 -0.058 0.000 1.018 95 N HN 0.670 nan 8.380 nan 0.000 0.423 96 D N 0.060 120.378 120.400 -0.136 0.000 2.117 96 D HA -0.074 4.563 4.640 -0.004 0.000 0.197 96 D C 1.564 177.699 176.300 -0.276 0.000 0.987 96 D CA 1.075 54.964 54.000 -0.185 0.000 0.829 96 D CB -0.186 40.526 40.800 -0.146 0.000 0.961 96 D HN 0.245 nan 8.370 nan 0.000 0.460 97 T N 0.870 115.257 114.554 -0.278 0.000 2.674 97 T HA -0.103 4.244 4.350 -0.004 0.000 0.265 97 T C 2.293 176.605 174.700 -0.647 0.000 1.039 97 T CA 0.812 62.630 62.100 -0.469 0.000 1.150 97 T CB -0.270 68.387 68.868 -0.351 0.000 0.864 97 T HN -0.036 nan 8.240 nan 0.000 0.427 98 V N 1.600 121.260 119.914 -0.423 0.000 2.407 98 V HA -0.141 3.976 4.120 -0.004 0.000 0.248 98 V C 2.805 178.689 176.094 -0.351 0.000 1.055 98 V CA 1.706 63.787 62.300 -0.366 0.000 1.049 98 V CB -1.103 30.621 31.823 -0.166 0.000 0.662 98 V HN 0.526 nan 8.190 nan 0.000 0.455 99 A N -0.478 122.155 122.820 -0.313 0.000 1.970 99 A HA -0.067 4.250 4.320 -0.004 0.000 0.216 99 A C 2.189 179.553 177.584 -0.365 0.000 1.170 99 A CA 1.452 53.313 52.037 -0.294 0.000 0.645 99 A CB -0.432 18.412 19.000 -0.260 0.000 0.816 99 A HN 0.501 nan 8.150 nan 0.000 0.447 100 L N 0.100 121.062 121.223 -0.435 0.000 2.042 100 L HA -0.088 4.250 4.340 -0.004 0.000 0.210 100 L C -0.821 175.791 176.870 -0.431 0.000 1.076 100 L CA 1.904 56.474 54.840 -0.449 0.000 0.749 100 L CB -0.725 41.046 42.059 -0.481 0.000 0.893 100 L HN 0.198 nan 8.230 nan 0.000 0.432 101 P HA -0.146 nan 4.420 nan 0.000 0.218 101 P C 1.718 178.930 177.300 -0.146 0.000 1.149 101 P CA 1.189 64.090 63.100 -0.332 0.000 0.817 101 P CB -0.033 31.443 31.700 -0.374 0.000 0.785 102 I N -0.735 119.723 120.570 -0.185 0.000 2.353 102 I HA -0.112 4.055 4.170 -0.004 0.000 0.248 102 I C 2.217 178.252 176.117 -0.137 0.000 1.119 102 I CA 1.383 62.608 61.300 -0.126 0.000 1.417 102 I CB -1.302 36.619 38.000 -0.132 0.000 1.078 102 I HN -0.006 nan 8.210 nan 0.000 0.421 103 R N 0.091 120.437 120.500 -0.256 0.000 2.115 103 R HA -0.048 4.289 4.340 -0.004 0.000 0.226 103 R C 2.383 178.605 176.300 -0.130 0.000 1.100 103 R CA 0.730 56.615 56.100 -0.359 0.000 0.980 103 R CB -0.210 29.541 30.300 -0.916 0.000 0.875 103 R HN 0.166 nan 8.270 nan 0.000 0.445 104 V N 1.302 121.161 119.914 -0.091 0.000 2.295 104 V HA -0.288 3.829 4.120 -0.004 0.000 0.246 104 V C 2.300 178.441 176.094 0.079 0.000 1.049 104 V CA 1.790 64.109 62.300 0.031 0.000 1.024 104 V CB -0.342 31.534 31.823 0.088 0.000 0.648 104 V HN 0.331 nan 8.190 nan 0.000 0.447 105 M N -0.394 119.241 119.600 0.059 0.000 2.106 105 M HA -0.267 4.211 4.480 -0.004 0.000 0.259 105 M C 2.292 178.637 176.300 0.075 0.000 1.068 105 M CA 2.207 57.549 55.300 0.070 0.000 1.100 105 M CB -0.465 32.156 32.600 0.035 0.000 1.351 105 M HN 0.220 nan 8.290 nan 0.000 0.404 106 K N 1.120 121.560 120.400 0.067 0.000 2.009 106 K HA -0.109 4.209 4.320 -0.004 0.000 0.210 106 K C 1.553 178.222 176.600 0.116 0.000 1.049 106 K CA 1.617 57.962 56.287 0.096 0.000 0.929 106 K CB -0.529 32.056 32.500 0.142 0.000 0.714 106 K HN 0.323 nan 8.250 nan 0.000 0.440 107 L N 0.383 121.691 121.223 0.141 0.000 2.141 107 L HA -0.103 4.234 4.340 -0.004 0.000 0.209 107 L C 2.256 179.193 176.870 0.113 0.000 1.094 107 L CA 0.846 55.762 54.840 0.127 0.000 0.763 107 L CB -0.401 41.735 42.059 0.129 0.000 0.908 107 L HN 0.206 nan 8.230 nan 0.000 0.437 108 L N -0.387 120.910 121.223 0.123 0.000 2.275 108 L HA -0.043 4.294 4.340 -0.004 0.000 0.215 108 L C 1.501 178.441 176.870 0.116 0.000 1.119 108 L CA 1.017 55.940 54.840 0.138 0.000 0.790 108 L CB -0.351 41.826 42.059 0.198 0.000 0.919 108 L HN 0.548 nan 8.230 nan 0.000 0.443 109 G N -1.073 107.785 108.800 0.096 0.000 2.198 109 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.156 109 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.156 109 G C 0.110 175.047 174.900 0.062 0.000 1.012 109 G CA -0.303 44.841 45.100 0.074 0.000 0.692 109 G HN -0.010 nan 8.290 nan 0.000 0.492 110 V N 1.885 121.838 119.914 0.064 0.000 2.599 110 V HA 0.238 4.355 4.120 -0.004 0.000 0.300 110 V C 1.337 177.449 176.094 0.031 0.000 1.034 110 V CA 0.638 62.965 62.300 0.044 0.000 1.115 110 V CB 1.364 33.209 31.823 0.038 0.000 0.934 110 V HN 0.260 nan 8.190 nan 0.000 0.485 111 K N 4.314 124.726 120.400 0.020 0.000 2.365 111 K HA 0.427 4.744 4.320 -0.004 0.000 0.195 111 K C 0.096 176.697 176.600 0.002 0.000 1.079 111 K CA 0.607 56.900 56.287 0.010 0.000 0.979 111 K CB 0.792 33.295 32.500 0.005 0.000 0.929 111 K HN 0.521 nan 8.250 nan 0.000 0.523 112 I N 1.596 122.167 120.570 0.000 0.000 2.533 112 I HA 0.232 4.400 4.170 -0.004 0.000 0.290 112 I C -1.380 174.741 176.117 0.007 0.000 1.056 112 I CA -1.239 60.059 61.300 -0.004 0.000 1.057 112 I CB 2.443 40.429 38.000 -0.023 0.000 1.240 112 I HN -0.193 nan 8.210 nan 0.000 0.423 113 L N 7.398 128.631 121.223 0.017 0.000 2.305 113 L HA 0.621 4.958 4.340 -0.004 0.000 0.284 113 L C -0.927 175.985 176.870 0.069 0.000 1.013 113 L CA -0.076 54.782 54.840 0.030 0.000 0.819 113 L CB 1.294 43.361 42.059 0.013 0.000 1.227 113 L HN 0.517 nan 8.230 nan 0.000 0.417 114 M N 5.950 125.610 119.600 0.099 0.000 2.364 114 M HA 0.654 5.132 4.480 -0.004 0.000 0.334 114 M C -1.036 175.391 176.300 0.211 0.000 1.107 114 M CA -0.841 54.571 55.300 0.186 0.000 0.988 114 M CB 2.124 34.833 32.600 0.180 0.000 1.673 114 M HN 0.465 nan 8.290 nan 0.000 0.441 115 V N 2.321 122.344 119.914 0.181 0.000 2.971 115 V HA 0.822 4.940 4.120 -0.004 0.000 0.309 115 V C -1.010 175.146 176.094 0.103 0.000 1.130 115 V CA -0.268 62.102 62.300 0.116 0.000 0.964 115 V CB 2.566 34.406 31.823 0.029 0.000 1.029 115 V HN 1.015 nan 8.190 nan 0.000 0.427 116 S N 4.123 119.855 115.700 0.055 0.000 2.648 116 S HA 0.894 5.361 4.470 -0.004 0.000 0.305 116 S C -0.753 173.869 174.600 0.037 0.000 1.094 116 S CA -0.511 57.706 58.200 0.028 0.000 0.983 116 S CB 1.950 65.119 63.200 -0.052 0.000 1.101 116 S HN 1.495 nan 8.310 nan 0.000 0.514 117 N N -0.489 118.252 118.700 0.068 0.000 2.934 117 N HA 0.671 5.408 4.740 -0.004 0.000 0.253 117 N C -1.378 174.224 175.510 0.154 0.000 1.466 117 N CA -0.904 52.217 53.050 0.118 0.000 0.858 117 N CB 1.044 39.605 38.487 0.123 0.000 1.459 117 N HN 0.927 nan 8.380 nan 0.000 0.532 118 A N -0.490 122.432 122.820 0.169 0.000 2.310 118 A HA 0.885 5.202 4.320 -0.004 0.000 0.299 118 A C -0.414 177.287 177.584 0.194 0.000 1.147 118 A CA -0.104 52.029 52.037 0.161 0.000 0.818 118 A CB 0.061 19.144 19.000 0.139 0.000 1.096 118 A HN 1.110 nan 8.150 nan 0.000 0.495 119 A N 1.212 124.131 122.820 0.164 0.000 2.539 119 A HA 0.785 5.102 4.320 -0.004 0.000 0.296 119 A C 0.127 177.753 177.584 0.069 0.000 1.073 119 A CA -0.078 52.041 52.037 0.136 0.000 0.700 119 A CB 1.188 20.294 19.000 0.176 0.000 1.296 119 A HN 1.837 nan 8.150 nan 0.000 0.405 120 G N 0.026 108.846 108.800 0.035 0.000 2.390 120 G HA2 0.505 4.463 3.960 -0.004 0.000 0.270 120 G HA3 0.505 4.463 3.960 -0.004 0.000 0.270 120 G C 0.381 175.268 174.900 -0.022 0.000 1.211 120 G CA 0.234 45.333 45.100 -0.002 0.000 0.842 120 G HN 1.284 nan 8.290 nan 0.000 0.519 121 G N 1.164 109.944 108.800 -0.033 0.000 2.365 121 G HA2 0.392 4.349 3.960 -0.004 0.000 0.293 121 G HA3 0.392 4.349 3.960 -0.004 0.000 0.293 121 G C 0.814 175.686 174.900 -0.045 0.000 1.128 121 G CA -0.484 44.590 45.100 -0.045 0.000 0.971 121 G HN 0.529 nan 8.290 nan 0.000 0.422 122 L N 2.530 123.728 121.223 -0.041 0.000 2.189 122 L HA 0.115 4.452 4.340 -0.004 0.000 0.199 122 L C 1.641 178.493 176.870 -0.030 0.000 1.074 122 L CA -0.167 54.653 54.840 -0.034 0.000 0.783 122 L CB -0.257 41.783 42.059 -0.031 0.000 0.955 122 L HN 0.462 nan 8.230 nan 0.000 0.460 123 N N 1.478 120.159 118.700 -0.031 0.000 2.359 123 N HA -0.121 4.617 4.740 -0.004 0.000 0.261 123 N C 0.676 176.165 175.510 -0.035 0.000 1.267 123 N CA 0.300 53.334 53.050 -0.026 0.000 0.864 123 N CB 0.781 39.252 38.487 -0.027 0.000 1.063 123 N HN 0.100 nan 8.380 nan 0.000 0.474 124 R N 1.720 122.208 120.500 -0.021 0.000 2.276 124 R HA -0.045 4.292 4.340 -0.004 0.000 0.203 124 R C 1.635 177.923 176.300 -0.020 0.000 1.017 124 R CA 0.614 56.701 56.100 -0.021 0.000 1.010 124 R CB -0.483 29.810 30.300 -0.012 0.000 0.900 124 R HN 0.709 nan 8.270 nan 0.000 0.469 125 S N -0.205 115.486 115.700 -0.016 0.000 2.527 125 S HA 0.086 4.553 4.470 -0.004 0.000 0.222 125 S C 1.061 175.637 174.600 -0.040 0.000 0.985 125 S CA -0.163 58.038 58.200 0.001 0.000 0.921 125 S CB -0.128 63.101 63.200 0.048 0.000 0.772 125 S HN 0.087 nan 8.310 nan 0.000 0.529 126 L N 1.812 122.968 121.223 -0.112 0.000 2.439 126 L HA 0.364 4.701 4.340 -0.004 0.000 0.269 126 L C 0.305 177.106 176.870 -0.114 0.000 1.179 126 L CA -0.080 54.641 54.840 -0.199 0.000 0.828 126 L CB 0.526 42.459 42.059 -0.211 0.000 1.106 126 L HN 0.158 nan 8.230 nan 0.000 0.467 127 K N 2.018 122.350 120.400 -0.113 0.000 2.267 127 K HA 0.431 4.748 4.320 -0.004 0.000 0.246 127 K C -1.053 175.493 176.600 -0.089 0.000 0.954 127 K CA -1.283 54.959 56.287 -0.075 0.000 0.824 127 K CB 2.060 34.532 32.500 -0.046 0.000 1.167 127 K HN 0.159 nan 8.250 nan 0.000 0.431 128 L N 1.753 122.930 121.223 -0.076 0.000 2.615 128 L HA -0.033 4.305 4.340 -0.004 0.000 0.284 128 L C 1.281 178.089 176.870 -0.104 0.000 1.237 128 L CA 2.070 56.863 54.840 -0.079 0.000 0.905 128 L CB -0.527 41.492 42.059 -0.067 0.000 1.149 128 L HN 1.028 nan 8.230 nan 0.000 0.499 129 G N 2.303 111.033 108.800 -0.116 0.000 2.179 129 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.260 129 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.260 129 G C 0.300 174.986 174.900 -0.357 0.000 0.977 129 G CA 0.163 45.150 45.100 -0.189 0.000 0.641 129 G HN 0.616 nan 8.290 nan 0.000 0.533 130 D N -0.203 120.051 120.400 -0.244 0.000 2.382 130 D HA 0.488 5.125 4.640 -0.004 0.000 0.240 130 D C 0.528 176.720 176.300 -0.181 0.000 1.146 130 D CA 0.247 54.105 54.000 -0.238 0.000 0.897 130 D CB 0.215 40.940 40.800 -0.125 0.000 1.197 130 D HN 0.201 nan 8.370 nan 0.000 0.432 131 F N 0.329 120.386 119.950 0.177 0.000 2.415 131 F HA 0.360 4.885 4.527 -0.004 0.000 0.348 131 F C 0.178 176.143 175.800 0.274 0.000 1.119 131 F CA -0.976 57.174 58.000 0.250 0.000 1.069 131 F CB 1.293 40.478 39.000 0.308 0.000 1.124 131 F HN -0.143 nan 8.300 nan 0.000 0.472 132 V N 5.674 125.833 119.914 0.409 0.000 2.326 132 V HA 0.273 4.390 4.120 -0.004 0.000 0.281 132 V C 0.264 176.502 176.094 0.240 0.000 1.015 132 V CA -0.768 61.707 62.300 0.291 0.000 0.823 132 V CB 1.093 33.014 31.823 0.164 0.000 1.009 132 V HN 0.586 nan 8.190 nan 0.000 0.436 133 I N 5.145 125.874 120.570 0.266 0.000 2.683 133 I HA 0.018 4.185 4.170 -0.004 0.000 0.286 133 I C -0.034 176.072 176.117 -0.017 0.000 1.175 133 I CA -0.111 61.261 61.300 0.119 0.000 1.429 133 I CB 0.623 38.771 38.000 0.247 0.000 1.371 133 I HN 0.369 nan 8.210 nan 0.000 0.569 134 L N 8.052 129.146 121.223 -0.215 0.000 2.369 134 L HA 0.060 4.397 4.340 -0.004 0.000 0.279 134 L C 1.286 177.901 176.870 -0.424 0.000 1.108 134 L CA 0.574 55.153 54.840 -0.434 0.000 0.852 134 L CB 0.394 41.918 42.059 -0.891 0.000 1.169 134 L HN 0.588 nan 8.230 nan 0.000 0.452 135 K N 0.080 120.342 120.400 -0.229 0.000 2.360 135 K HA 0.328 4.645 4.320 -0.004 0.000 0.196 135 K C -0.036 176.564 176.600 0.001 0.000 1.049 135 K CA -0.157 56.102 56.287 -0.047 0.000 1.049 135 K CB 0.748 33.273 32.500 0.041 0.000 0.881 135 K HN 0.434 nan 8.250 nan 0.000 0.542 136 D N 0.082 120.400 120.400 -0.137 0.000 2.671 136 D HA 0.190 4.827 4.640 -0.004 0.000 0.273 136 D C -1.657 174.662 176.300 0.031 0.000 1.264 136 D CA -0.573 53.437 54.000 0.016 0.000 0.788 136 D CB 1.354 42.179 40.800 0.042 0.000 1.324 136 D HN 0.317 nan 8.370 nan 0.000 0.424 137 H N -0.949 118.241 119.070 0.200 0.000 2.985 137 H HA 0.685 5.238 4.556 -0.005 0.000 0.360 137 H C -0.976 174.472 175.328 0.199 0.000 1.221 137 H CA -0.986 55.188 56.048 0.211 0.000 1.121 137 H CB 1.396 31.327 29.762 0.281 0.000 1.854 137 H HN 0.248 nan 8.280 nan 0.000 0.551 138 I N 2.429 123.277 120.570 0.464 0.000 2.410 138 I HA 0.060 4.228 4.170 -0.004 0.000 0.286 138 I C -1.249 175.091 176.117 0.372 0.000 1.009 138 I CA -0.847 60.673 61.300 0.367 0.000 1.111 138 I CB 1.577 39.696 38.000 0.200 0.000 1.262 138 I HN 0.486 nan 8.210 nan 0.000 0.443 139 Y N 7.482 127.909 120.300 0.213 0.000 2.802 139 Y HA 0.354 4.901 4.550 -0.005 0.000 0.330 139 Y C 0.721 176.666 175.900 0.075 0.000 1.193 139 Y CA -0.731 57.417 58.100 0.080 0.000 1.427 139 Y CB 0.244 38.731 38.460 0.046 0.000 1.357 139 Y HN 0.570 nan 8.280 nan 0.000 0.501 140 L N 4.920 126.254 121.223 0.184 0.000 2.012 140 L HA -0.168 4.169 4.340 -0.004 0.000 0.210 140 L C -0.379 176.449 176.870 -0.071 0.000 1.073 140 L CA 1.291 56.161 54.840 0.050 0.000 0.748 140 L CB -1.512 40.581 42.059 0.057 0.000 0.891 140 L HN 0.356 nan 8.230 nan 0.000 0.431 141 P HA -0.166 nan 4.420 nan 0.000 0.216 141 P C 1.564 178.578 177.300 -0.478 0.000 1.153 141 P CA 1.836 64.809 63.100 -0.213 0.000 0.858 141 P CB -0.225 31.416 31.700 -0.100 0.000 0.789 142 G N -0.414 107.727 108.800 -1.098 0.000 2.422 142 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.218 142 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.218 142 G C 1.455 176.140 174.900 -0.358 0.000 1.146 142 G CA 0.497 44.963 45.100 -1.056 0.000 0.769 142 G HN 0.232 nan 8.290 nan 0.000 0.547 143 L N 0.869 121.967 121.223 -0.208 0.000 2.141 143 L HA 0.125 4.462 4.340 -0.004 0.000 0.209 143 L C 2.481 179.310 176.870 -0.069 0.000 1.094 143 L CA 0.292 55.090 54.840 -0.069 0.000 0.763 143 L CB -0.790 41.264 42.059 -0.009 0.000 0.908 143 L HN 0.294 nan 8.230 nan 0.000 0.437 144 G N -0.275 108.467 108.800 -0.098 0.000 2.441 144 G HA2 0.107 4.064 3.960 -0.004 0.000 0.258 144 G HA3 0.107 4.064 3.960 -0.004 0.000 0.258 144 G C 0.449 175.300 174.900 -0.082 0.000 1.487 144 G CA -0.435 44.621 45.100 -0.074 0.000 1.058 144 G HN 0.135 nan 8.290 nan 0.000 0.552 145 L N -0.080 121.102 121.223 -0.068 0.000 2.872 145 L HA 0.252 4.589 4.340 -0.004 0.000 0.245 145 L C 0.769 177.594 176.870 -0.076 0.000 1.211 145 L CA 0.004 54.808 54.840 -0.060 0.000 1.013 145 L CB -0.007 42.032 42.059 -0.034 0.000 1.326 145 L HN 0.389 nan 8.230 nan 0.000 0.525 146 N N 0.128 118.758 118.700 -0.117 0.000 2.558 146 N HA 0.060 4.798 4.740 -0.004 0.000 0.281 146 N C 0.008 175.409 175.510 -0.181 0.000 1.219 146 N CA -0.234 52.749 53.050 -0.112 0.000 0.942 146 N CB 0.215 38.654 38.487 -0.079 0.000 1.241 146 N HN 0.171 nan 8.380 nan 0.000 0.511 147 N N 1.548 120.136 118.700 -0.186 0.000 2.520 147 N HA 0.056 4.793 4.740 -0.004 0.000 0.273 147 N C 1.035 176.559 175.510 0.025 0.000 1.155 147 N CA 0.016 52.986 53.050 -0.133 0.000 0.967 147 N CB 0.997 39.442 38.487 -0.070 0.000 1.092 147 N HN 0.286 nan 8.380 nan 0.000 0.457 148 I N 3.609 124.272 120.570 0.156 0.000 2.530 148 I HA -0.221 3.947 4.170 -0.004 0.000 0.257 148 I C 1.254 177.355 176.117 -0.027 0.000 1.179 148 I CA 1.152 62.489 61.300 0.062 0.000 1.440 148 I CB 0.281 38.316 38.000 0.059 0.000 1.087 148 I HN 0.582 nan 8.210 nan 0.000 0.440 149 L N 0.164 121.369 121.223 -0.029 0.000 2.592 149 L HA 0.128 4.465 4.340 -0.004 0.000 0.227 149 L C 0.549 177.371 176.870 -0.080 0.000 1.127 149 L CA -0.417 54.358 54.840 -0.108 0.000 0.884 149 L CB 0.123 42.089 42.059 -0.156 0.000 1.065 149 L HN -0.097 nan 8.230 nan 0.000 0.457 150 V N 1.122 121.008 119.914 -0.046 0.000 2.673 150 V HA 0.449 4.566 4.120 -0.004 0.000 0.303 150 V C 0.857 176.922 176.094 -0.048 0.000 1.046 150 V CA 0.701 62.977 62.300 -0.040 0.000 1.126 150 V CB 0.200 32.005 31.823 -0.031 0.000 0.934 150 V HN 0.535 nan 8.190 nan 0.000 0.487 151 G N 5.904 114.677 108.800 -0.044 0.000 2.423 151 G HA2 0.015 3.972 3.960 -0.004 0.000 0.684 151 G HA3 0.015 3.972 3.960 -0.004 0.000 0.684 151 G C -3.068 171.803 174.900 -0.050 0.000 1.309 151 G CA -1.044 44.030 45.100 -0.043 0.000 0.950 151 G HN 0.666 nan 8.290 nan 0.000 0.587 152 P HA 0.219 nan 4.420 nan 0.000 0.262 152 P C 0.063 177.338 177.300 -0.042 0.000 1.182 152 P CA -0.025 63.052 63.100 -0.038 0.000 0.761 152 P CB 0.369 32.054 31.700 -0.024 0.000 0.795 153 N N 2.599 121.270 118.700 -0.048 0.000 2.513 153 N HA -0.007 4.731 4.740 -0.004 0.000 0.268 153 N C -0.290 175.241 175.510 0.035 0.000 1.180 153 N CA -0.059 52.977 53.050 -0.024 0.000 0.948 153 N CB 0.261 38.723 38.487 -0.041 0.000 1.083 153 N HN 0.156 nan 8.380 nan 0.000 0.455 154 Q N 2.781 122.643 119.800 0.103 0.000 2.472 154 Q HA 0.055 4.393 4.340 -0.004 0.000 0.227 154 Q C 0.371 176.485 176.000 0.189 0.000 1.156 154 Q CA -0.167 55.740 55.803 0.174 0.000 0.924 154 Q CB 0.706 29.621 28.738 0.295 0.000 1.354 154 Q HN 0.673 nan 8.270 nan 0.000 0.525 155 E N 1.525 121.765 120.200 0.067 0.000 2.171 155 E HA -0.204 4.144 4.350 -0.004 0.000 0.197 155 E C 1.498 178.058 176.600 -0.068 0.000 0.997 155 E CA 1.280 57.683 56.400 0.005 0.000 0.810 155 E CB 0.026 29.712 29.700 -0.023 0.000 0.738 155 E HN 0.613 nan 8.360 nan 0.000 0.467 156 A N 0.160 122.892 122.820 -0.146 0.000 1.978 156 A HA -0.156 4.161 4.320 -0.004 0.000 0.220 156 A C 1.794 179.070 177.584 -0.513 0.000 1.170 156 A CA 1.237 53.043 52.037 -0.384 0.000 0.636 156 A CB -0.519 18.128 19.000 -0.589 0.000 0.810 156 A HN 0.171 nan 8.150 nan 0.000 0.448 157 F N -1.543 118.395 119.950 -0.020 0.000 2.582 157 F HA 0.428 4.953 4.527 -0.004 0.000 0.290 157 F C 1.433 177.081 175.800 -0.252 0.000 1.115 157 F CA 0.608 58.582 58.000 -0.043 0.000 1.445 157 F CB 0.151 39.194 39.000 0.071 0.000 1.126 157 F HN 0.388 nan 8.300 nan 0.000 0.574 158 G N -1.205 107.447 108.800 -0.248 0.000 2.342 158 G HA2 0.361 4.319 3.960 -0.004 0.000 0.297 158 G HA3 0.361 4.319 3.960 -0.004 0.000 0.297 158 G C -1.387 173.298 174.900 -0.358 0.000 1.313 158 G CA -0.542 44.122 45.100 -0.727 0.000 0.830 158 G HN -0.134 nan 8.290 nan 0.000 0.506 159 T N -1.321 113.086 114.554 -0.245 0.000 2.881 159 T HA 0.447 4.794 4.350 -0.004 0.000 0.278 159 T C 1.685 176.427 174.700 0.069 0.000 0.982 159 T CA -0.065 62.020 62.100 -0.025 0.000 0.989 159 T CB 1.463 70.330 68.868 -0.003 0.000 1.058 159 T HN 0.661 nan 8.240 nan 0.000 0.529 160 R N 0.837 121.289 120.500 -0.081 0.000 2.075 160 R HA 0.091 4.428 4.340 -0.004 0.000 0.232 160 R C -0.101 175.929 176.300 -0.450 0.000 1.126 160 R CA 1.689 57.574 56.100 -0.359 0.000 0.963 160 R CB -0.328 29.553 30.300 -0.699 0.000 0.858 160 R HN 0.535 nan 8.270 nan 0.000 0.435 161 F N 2.650 122.654 119.950 0.089 0.000 2.453 161 F HA 0.432 4.956 4.527 -0.005 0.000 0.358 161 F C -1.990 173.862 175.800 0.086 0.000 1.129 161 F CA -2.914 55.133 58.000 0.078 0.000 1.200 161 F CB 0.973 40.005 39.000 0.053 0.000 1.431 161 F HN 0.008 nan 8.300 nan 0.000 0.503 162 P HA 0.345 nan 4.420 nan 0.000 0.275 162 P C -0.479 176.916 177.300 0.157 0.000 1.228 162 P CA -0.222 62.992 63.100 0.189 0.000 0.786 162 P CB 1.416 33.255 31.700 0.232 0.000 0.927 163 A N 2.657 125.541 122.820 0.108 0.000 2.302 163 A HA 0.461 4.778 4.320 -0.004 0.000 0.285 163 A C 0.549 178.167 177.584 0.056 0.000 1.105 163 A CA -0.614 51.471 52.037 0.078 0.000 0.816 163 A CB 0.126 19.159 19.000 0.055 0.000 1.067 163 A HN 0.605 nan 8.150 nan 0.000 0.489 164 L N 2.101 123.349 121.223 0.041 0.000 3.202 164 L HA 0.067 4.404 4.340 -0.004 0.000 0.278 164 L C 1.683 178.539 176.870 -0.022 0.000 1.268 164 L CA 0.274 55.116 54.840 0.002 0.000 1.034 164 L CB 0.009 42.073 42.059 0.009 0.000 1.407 164 L HN 0.911 nan 8.230 nan 0.000 0.581 165 S N 0.269 115.968 115.700 -0.001 0.000 2.378 165 S HA -0.244 4.223 4.470 -0.004 0.000 0.221 165 S C 1.304 175.905 174.600 0.002 0.000 1.037 165 S CA 1.744 59.946 58.200 0.004 0.000 1.069 165 S CB -0.377 62.829 63.200 0.011 0.000 1.006 165 S HN 0.501 nan 8.310 nan 0.000 0.423 166 N N 1.305 120.002 118.700 -0.005 0.000 2.839 166 N HA 0.550 5.287 4.740 -0.004 0.000 0.314 166 N C 0.729 176.214 175.510 -0.042 0.000 1.449 166 N CA 0.302 53.353 53.050 0.002 0.000 1.050 166 N CB 0.075 38.567 38.487 0.007 0.000 1.364 166 N HN 0.406 nan 8.380 nan 0.000 0.512 167 A N 0.060 122.820 122.820 -0.100 0.000 1.902 167 A HA -0.104 4.214 4.320 -0.004 0.000 0.217 167 A C 0.088 177.396 177.584 -0.461 0.000 1.181 167 A CA 1.113 52.973 52.037 -0.296 0.000 0.623 167 A CB -0.520 18.229 19.000 -0.419 0.000 0.818 167 A HN 0.468 nan 8.150 nan 0.000 0.443 168 Y N 1.283 121.583 120.300 0.001 0.000 2.676 168 Y HA 0.227 4.775 4.550 -0.004 0.000 0.338 168 Y C 0.231 176.155 175.900 0.041 0.000 1.057 168 Y CA -1.445 56.667 58.100 0.020 0.000 1.314 168 Y CB -0.024 38.443 38.460 0.011 0.000 1.164 168 Y HN 0.279 nan 8.280 nan 0.000 0.509 169 D N 4.012 124.472 120.400 0.100 0.000 2.662 169 D HA -0.135 4.502 4.640 -0.004 0.000 0.237 169 D C 1.314 177.674 176.300 0.100 0.000 1.154 169 D CA 0.284 54.328 54.000 0.073 0.000 0.861 169 D CB 0.795 41.621 40.800 0.045 0.000 1.146 169 D HN 0.776 nan 8.370 nan 0.000 0.518 170 R N 3.255 123.801 120.500 0.076 0.000 2.152 170 R HA -0.140 4.198 4.340 -0.004 0.000 0.232 170 R C 0.753 177.085 176.300 0.053 0.000 1.117 170 R CA 0.908 57.053 56.100 0.075 0.000 0.981 170 R CB 0.036 30.371 30.300 0.057 0.000 0.870 170 R HN 0.312 nan 8.270 nan 0.000 0.451 171 D N 1.408 121.826 120.400 0.030 0.000 2.123 171 D HA -0.045 4.592 4.640 -0.004 0.000 0.200 171 D C 2.157 178.445 176.300 -0.020 0.000 0.976 171 D CA 0.987 54.989 54.000 0.004 0.000 0.831 171 D CB -0.082 40.713 40.800 -0.008 0.000 0.974 171 D HN 0.247 nan 8.370 nan 0.000 0.469 172 L N 0.546 121.759 121.223 -0.018 0.000 2.083 172 L HA -0.102 4.235 4.340 -0.004 0.000 0.209 172 L C 2.592 179.413 176.870 -0.081 0.000 1.083 172 L CA 0.958 55.740 54.840 -0.096 0.000 0.752 172 L CB -0.274 41.750 42.059 -0.060 0.000 0.899 172 L HN -0.060 nan 8.230 nan 0.000 0.433 173 R N 0.150 120.706 120.500 0.094 0.000 2.081 173 R HA -0.173 4.165 4.340 -0.004 0.000 0.235 173 R C 2.369 178.725 176.300 0.093 0.000 1.131 173 R CA 1.207 57.410 56.100 0.171 0.000 0.960 173 R CB -0.277 30.140 30.300 0.195 0.000 0.856 173 R HN 0.276 nan 8.270 nan 0.000 0.436 174 K N 1.048 121.476 120.400 0.048 0.000 2.057 174 K HA -0.176 4.141 4.320 -0.004 0.000 0.207 174 K C 2.130 178.731 176.600 0.002 0.000 1.049 174 K CA 1.186 57.491 56.287 0.030 0.000 0.931 174 K CB -0.144 32.366 32.500 0.016 0.000 0.714 174 K HN 0.032 nan 8.250 nan 0.000 0.440 175 L N 1.236 122.430 121.223 -0.047 0.000 2.012 175 L HA -0.134 4.204 4.340 -0.004 0.000 0.210 175 L C 2.275 179.094 176.870 -0.084 0.000 1.073 175 L CA 2.227 57.015 54.840 -0.086 0.000 0.748 175 L CB -0.840 41.128 42.059 -0.151 0.000 0.891 175 L HN 0.222 nan 8.230 nan 0.000 0.431 176 A N -1.073 121.656 122.820 -0.153 0.000 1.908 176 A HA -0.169 4.149 4.320 -0.004 0.000 0.218 176 A C 2.280 180.059 177.584 0.325 0.000 1.181 176 A CA 2.164 54.163 52.037 -0.062 0.000 0.627 176 A CB -1.195 17.651 19.000 -0.255 0.000 0.818 176 A HN 0.338 nan 8.150 nan 0.000 0.445 177 V N -0.114 119.930 119.914 0.217 0.000 2.295 177 V HA -0.285 3.833 4.120 -0.004 0.000 0.246 177 V C 2.765 178.888 176.094 0.047 0.000 1.049 177 V CA 2.403 64.799 62.300 0.159 0.000 1.024 177 V CB -0.757 31.130 31.823 0.107 0.000 0.648 177 V HN 0.738 nan 8.190 nan 0.000 0.447 178 Q N 0.289 120.106 119.800 0.028 0.000 2.061 178 Q HA -0.176 4.161 4.340 -0.004 0.000 0.204 178 Q C 2.041 178.025 176.000 -0.027 0.000 0.984 178 Q CA 2.362 58.158 55.803 -0.011 0.000 0.846 178 Q CB -0.725 28.006 28.738 -0.012 0.000 0.902 178 Q HN 0.430 nan 8.270 nan 0.000 0.421 179 V N 0.772 120.703 119.914 0.028 0.000 2.343 179 V HA -0.271 3.846 4.120 -0.004 0.000 0.247 179 V C 2.295 178.327 176.094 -0.104 0.000 1.051 179 V CA 1.770 64.101 62.300 0.052 0.000 1.036 179 V CB -1.291 30.637 31.823 0.176 0.000 0.654 179 V HN 0.538 nan 8.190 nan 0.000 0.451 180 A N -0.498 122.176 122.820 -0.244 0.000 1.877 180 A HA -0.193 4.124 4.320 -0.004 0.000 0.216 180 A C 2.214 179.320 177.584 -0.798 0.000 1.186 180 A CA 1.619 53.003 52.037 -1.088 0.000 0.620 180 A CB -0.434 18.001 19.000 -0.942 0.000 0.822 180 A HN 0.521 nan 8.150 nan 0.000 0.443 181 E N 0.091 120.068 120.200 -0.372 0.000 2.058 181 E HA -0.220 4.127 4.350 -0.004 0.000 0.194 181 E C 1.906 178.395 176.600 -0.184 0.000 0.997 181 E CA 1.537 57.797 56.400 -0.233 0.000 0.801 181 E CB -0.474 29.149 29.700 -0.128 0.000 0.746 181 E HN 0.766 nan 8.360 nan 0.000 0.450 182 E N 0.362 120.476 120.200 -0.143 0.000 2.160 182 E HA -0.166 4.182 4.350 -0.004 0.000 0.195 182 E C 1.168 177.728 176.600 -0.066 0.000 0.991 182 E CA 1.019 57.372 56.400 -0.078 0.000 0.810 182 E CB -0.156 29.519 29.700 -0.042 0.000 0.742 182 E HN 0.221 nan 8.360 nan 0.000 0.466 183 N N -1.361 117.264 118.700 -0.124 0.000 2.270 183 N HA 0.112 4.850 4.740 -0.004 0.000 0.198 183 N C 0.451 175.996 175.510 0.057 0.000 1.117 183 N CA 0.461 53.513 53.050 0.004 0.000 0.845 183 N CB 1.503 40.084 38.487 0.156 0.000 0.980 183 N HN 0.193 nan 8.380 nan 0.000 0.486 184 G N 0.816 109.576 108.800 -0.067 0.000 2.175 184 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.244 184 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.244 184 G C 0.286 175.232 174.900 0.078 0.000 0.982 184 G CA 0.348 45.459 45.100 0.017 0.000 0.641 184 G HN 0.460 nan 8.290 nan 0.000 0.527 185 F N -0.424 119.490 119.950 -0.059 0.000 2.805 185 F HA 0.610 5.134 4.527 -0.005 0.000 0.317 185 F C 1.448 177.183 175.800 -0.108 0.000 1.146 185 F CA -0.229 57.724 58.000 -0.077 0.000 1.265 185 F CB -0.220 38.739 39.000 -0.068 0.000 0.992 185 F HN 0.086 nan 8.300 nan 0.000 0.511 186 G N 2.131 110.764 108.800 -0.278 0.000 2.475 186 G HA2 -0.378 3.579 3.960 -0.004 0.000 0.220 186 G HA3 -0.378 3.579 3.960 -0.004 0.000 0.220 186 G C 1.601 176.428 174.900 -0.120 0.000 1.125 186 G CA 1.231 46.195 45.100 -0.227 0.000 0.755 186 G HN 0.566 nan 8.290 nan 0.000 0.565 187 N N 0.839 119.498 118.700 -0.068 0.000 2.453 187 N HA -0.041 4.697 4.740 -0.004 0.000 0.183 187 N C 1.925 177.410 175.510 -0.042 0.000 1.041 187 N CA 0.639 53.652 53.050 -0.061 0.000 0.900 187 N CB -0.377 38.094 38.487 -0.027 0.000 0.961 187 N HN 0.391 nan 8.380 nan 0.000 0.443 188 L N 0.546 121.779 121.223 0.016 0.000 2.509 188 L HA 0.199 4.536 4.340 -0.004 0.000 0.222 188 L C 0.205 177.157 176.870 0.137 0.000 1.123 188 L CA 0.038 54.898 54.840 0.034 0.000 0.856 188 L CB 0.287 42.337 42.059 -0.015 0.000 0.985 188 L HN -0.064 nan 8.230 nan 0.000 0.456 189 V N 0.233 120.191 119.914 0.075 0.000 2.398 189 V HA 0.326 4.444 4.120 -0.004 0.000 0.286 189 V C -0.191 175.917 176.094 0.023 0.000 1.026 189 V CA -0.597 61.802 62.300 0.166 0.000 0.868 189 V CB 1.288 33.156 31.823 0.076 0.000 0.982 189 V HN 0.162 nan 8.190 nan 0.000 0.443 190 H N 3.317 122.487 119.070 0.167 0.000 2.855 190 H HA 0.602 5.155 4.556 -0.004 0.000 0.363 190 H C -1.096 174.324 175.328 0.154 0.000 1.185 190 H CA -0.903 55.221 56.048 0.127 0.000 1.174 190 H CB 2.598 32.418 29.762 0.096 0.000 1.857 190 H HN 0.553 nan 8.280 nan 0.000 0.565 191 Q N 0.295 120.238 119.800 0.239 0.000 2.377 191 Q HA 0.608 4.945 4.340 -0.004 0.000 0.271 191 Q C -0.515 175.563 176.000 0.129 0.000 1.077 191 Q CA -1.077 54.827 55.803 0.169 0.000 0.820 191 Q CB 3.278 32.094 28.738 0.131 0.000 1.347 191 Q HN 0.865 nan 8.270 nan 0.000 0.444 192 G N -0.065 108.784 108.800 0.081 0.000 2.600 192 G HA2 0.445 4.403 3.960 -0.004 0.000 0.293 192 G HA3 0.445 4.403 3.960 -0.004 0.000 0.293 192 G C -1.535 173.383 174.900 0.031 0.000 1.408 192 G CA -0.552 44.586 45.100 0.062 0.000 0.782 192 G HN 0.334 nan 8.290 nan 0.000 0.482 193 V N 0.862 120.805 119.914 0.048 0.000 2.406 193 V HA 0.368 4.485 4.120 -0.004 0.000 0.272 193 V C -0.592 175.566 176.094 0.107 0.000 1.043 193 V CA -0.488 61.851 62.300 0.065 0.000 0.915 193 V CB 0.840 32.702 31.823 0.065 0.000 0.988 193 V HN 0.635 nan 8.190 nan 0.000 0.466 194 Y N 5.175 125.474 120.300 -0.002 0.000 2.320 194 Y HA 0.628 5.176 4.550 -0.003 0.000 0.334 194 Y C -0.246 175.703 175.900 0.082 0.000 1.055 194 Y CA -0.475 57.640 58.100 0.024 0.000 1.143 194 Y CB 1.700 40.151 38.460 -0.015 0.000 1.193 194 Y HN 0.447 nan 8.280 nan 0.000 0.477 195 V N 8.786 128.535 119.914 -0.274 0.000 2.513 195 V HA 0.425 4.542 4.120 -0.004 0.000 0.299 195 V C -0.682 175.236 176.094 -0.293 0.000 1.035 195 V CA -0.978 61.249 62.300 -0.122 0.000 0.889 195 V CB 1.531 33.322 31.823 -0.053 0.000 0.988 195 V HN 0.957 nan 8.190 nan 0.000 0.440 196 M N 6.264 125.882 119.600 0.029 0.000 2.108 196 M HA 0.443 4.920 4.480 -0.004 0.000 0.354 196 M C -0.446 175.902 176.300 0.081 0.000 1.229 196 M CA -0.222 55.143 55.300 0.109 0.000 1.081 196 M CB 0.568 33.345 32.600 0.294 0.000 1.606 196 M HN 0.825 nan 8.290 nan 0.000 0.467 197 N N 3.758 122.484 118.700 0.043 0.000 2.426 197 N HA 0.348 5.085 4.740 -0.004 0.000 0.257 197 N C 0.926 176.490 175.510 0.090 0.000 1.002 197 N CA 0.049 53.127 53.050 0.046 0.000 0.942 197 N CB 1.512 40.002 38.487 0.006 0.000 1.112 197 N HN 0.796 nan 8.380 nan 0.000 0.499 198 G N 2.529 111.387 108.800 0.097 0.000 2.503 198 G HA2 0.098 4.056 3.960 -0.004 0.000 0.221 198 G HA3 0.098 4.056 3.960 -0.004 0.000 0.221 198 G C 0.836 175.825 174.900 0.149 0.000 1.131 198 G CA 0.736 45.913 45.100 0.129 0.000 0.756 198 G HN 1.203 nan 8.290 nan 0.000 0.572 199 G N -0.350 108.484 108.800 0.057 0.000 2.725 199 G HA2 -0.064 3.894 3.960 -0.004 0.000 0.220 199 G HA3 -0.064 3.894 3.960 -0.004 0.000 0.220 199 G C -1.172 173.703 174.900 -0.041 0.000 1.357 199 G CA 0.149 45.224 45.100 -0.040 0.000 0.866 199 G HN 0.450 nan 8.290 nan 0.000 0.548 200 P HA 0.268 nan 4.420 nan 0.000 0.261 200 P C 0.625 177.651 177.300 -0.457 0.000 1.268 200 P CA 0.131 62.939 63.100 -0.486 0.000 0.833 200 P CB -0.028 31.332 31.700 -0.567 0.000 1.231 201 C N 0.908 120.043 119.300 -0.275 0.000 2.653 201 C HA 0.152 4.610 4.460 -0.004 0.000 0.421 201 C C 1.159 176.000 174.990 -0.247 0.000 1.334 201 C CA -0.272 58.611 59.018 -0.225 0.000 1.885 201 C CB -1.383 26.300 27.740 -0.096 0.000 2.645 201 C HN 0.244 nan 8.230 nan 0.000 0.601 202 Y N 0.969 121.222 120.300 -0.079 0.000 2.459 202 Y HA 0.130 4.678 4.550 -0.004 0.000 0.349 202 Y C 1.019 176.891 175.900 -0.046 0.000 1.266 202 Y CA 0.156 58.220 58.100 -0.059 0.000 1.483 202 Y CB 0.460 38.892 38.460 -0.046 0.000 1.362 202 Y HN 0.595 nan 8.280 nan 0.000 0.628 203 E N 0.284 120.576 120.200 0.153 0.000 2.331 203 E HA 0.160 4.507 4.350 -0.004 0.000 0.272 203 E C -0.083 176.547 176.600 0.050 0.000 1.036 203 E CA -0.462 55.976 56.400 0.064 0.000 0.864 203 E CB 0.554 30.278 29.700 0.040 0.000 1.035 203 E HN 0.513 nan 8.360 nan 0.000 0.408 204 T N -0.196 114.374 114.554 0.027 0.000 2.813 204 T HA 0.160 4.508 4.350 -0.004 0.000 0.297 204 T C -1.777 172.927 174.700 0.007 0.000 1.036 204 T CA -1.540 60.570 62.100 0.016 0.000 1.044 204 T CB 0.818 69.692 68.868 0.009 0.000 0.993 204 T HN 0.125 nan 8.240 nan 0.000 0.535 205 P HA -0.013 nan 4.420 nan 0.000 0.215 205 P C 1.699 178.997 177.300 -0.004 0.000 1.153 205 P CA 1.526 64.623 63.100 -0.005 0.000 0.853 205 P CB -0.356 31.339 31.700 -0.008 0.000 0.788 206 A N -0.025 122.794 122.820 -0.002 0.000 1.902 206 A HA -0.250 4.067 4.320 -0.004 0.000 0.217 206 A C 2.170 179.754 177.584 -0.000 0.000 1.181 206 A CA 1.801 53.838 52.037 -0.001 0.000 0.623 206 A CB -1.296 17.704 19.000 -0.000 0.000 0.818 206 A HN 0.173 nan 8.150 nan 0.000 0.443 207 E N -0.913 119.287 120.200 0.001 0.000 2.051 207 E HA -0.192 4.155 4.350 -0.004 0.000 0.192 207 E C 2.079 178.678 176.600 -0.001 0.000 0.991 207 E CA 1.388 57.789 56.400 0.002 0.000 0.799 207 E CB -0.362 29.340 29.700 0.004 0.000 0.748 207 E HN 0.680 nan 8.360 nan 0.000 0.449 208 C N 0.316 119.615 119.300 -0.003 0.000 2.429 208 C HA -0.119 4.338 4.460 -0.004 0.000 0.277 208 C C 2.841 177.826 174.990 -0.008 0.000 1.262 208 C CA 1.174 60.187 59.018 -0.008 0.000 1.733 208 C CB -0.940 26.794 27.740 -0.011 0.000 2.010 208 C HN 0.523 nan 8.230 nan 0.000 0.483 209 T N 0.876 115.426 114.554 -0.006 0.000 2.746 209 T HA -0.246 4.101 4.350 -0.004 0.000 0.267 209 T C 1.812 176.511 174.700 -0.002 0.000 1.039 209 T CA 1.801 63.898 62.100 -0.005 0.000 1.142 209 T CB -0.379 68.487 68.868 -0.004 0.000 0.866 209 T HN 0.629 nan 8.240 nan 0.000 0.444 210 M N 0.612 120.212 119.600 -0.000 0.000 2.080 210 M HA -0.079 4.398 4.480 -0.004 0.000 0.260 210 M C 1.954 178.256 176.300 0.004 0.000 1.068 210 M CA 1.733 57.035 55.300 0.003 0.000 1.109 210 M CB -0.314 32.288 32.600 0.004 0.000 1.342 210 M HN 0.218 nan 8.290 nan 0.000 0.405 211 L N 0.065 121.288 121.223 0.000 0.000 2.056 211 L HA -0.191 4.147 4.340 -0.004 0.000 0.207 211 L C 2.508 179.378 176.870 -0.001 0.000 1.078 211 L CA 0.535 55.374 54.840 -0.001 0.000 0.749 211 L CB -0.853 41.198 42.059 -0.012 0.000 0.901 211 L HN 0.391 nan 8.230 nan 0.000 0.433 212 L N 0.360 121.580 121.223 -0.004 0.000 2.042 212 L HA -0.206 4.131 4.340 -0.004 0.000 0.210 212 L C 2.166 179.039 176.870 0.004 0.000 1.076 212 L CA 1.846 56.685 54.840 -0.002 0.000 0.749 212 L CB -0.785 41.270 42.059 -0.006 0.000 0.893 212 L HN 0.245 nan 8.230 nan 0.000 0.432 213 N N -0.690 118.013 118.700 0.005 0.000 2.381 213 N HA -0.101 4.637 4.740 -0.004 0.000 0.182 213 N C 1.633 177.150 175.510 0.013 0.000 1.025 213 N CA 1.304 54.359 53.050 0.008 0.000 0.888 213 N CB -0.263 38.228 38.487 0.007 0.000 0.965 213 N HN 0.472 nan 8.380 nan 0.000 0.438 214 M N -0.776 118.833 119.600 0.015 0.000 2.659 214 M HA 0.106 4.583 4.480 -0.004 0.000 0.243 214 M C 0.779 177.094 176.300 0.026 0.000 1.111 214 M CA 0.399 55.712 55.300 0.021 0.000 1.070 214 M CB 0.232 32.847 32.600 0.025 0.000 1.525 214 M HN 0.199 nan 8.290 nan 0.000 0.517 215 G N 0.278 109.091 108.800 0.022 0.000 2.130 215 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.216 215 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.216 215 G C -0.182 174.735 174.900 0.028 0.000 0.999 215 G CA -0.539 44.577 45.100 0.026 0.000 0.686 215 G HN 0.472 nan 8.290 nan 0.000 0.515 216 C N 0.849 120.161 119.300 0.020 0.000 2.388 216 C HA 0.564 5.021 4.460 -0.004 0.000 0.362 216 C C 1.370 176.361 174.990 0.003 0.000 1.266 216 C CA -0.365 58.660 59.018 0.013 0.000 2.028 216 C CB 1.119 28.856 27.740 -0.005 0.000 2.440 216 C HN 0.477 nan 8.230 nan 0.000 0.547 217 D N 0.543 120.948 120.400 0.008 0.000 2.323 217 D HA 0.062 4.699 4.640 -0.004 0.000 0.218 217 D C 0.517 176.807 176.300 -0.017 0.000 0.973 217 D CA 1.199 55.200 54.000 0.002 0.000 0.890 217 D CB 0.510 41.322 40.800 0.021 0.000 1.011 217 D HN 0.548 nan 8.370 nan 0.000 0.499 218 V N -1.545 118.353 119.914 -0.027 0.000 3.007 218 V HA 0.694 4.811 4.120 -0.004 0.000 0.311 218 V C -0.677 175.293 176.094 -0.205 0.000 1.120 218 V CA -1.026 61.238 62.300 -0.060 0.000 0.980 218 V CB 2.624 34.462 31.823 0.025 0.000 1.033 218 V HN -0.175 nan 8.190 nan 0.000 0.429 219 V N 1.948 121.731 119.914 -0.219 0.000 2.656 219 V HA 1.040 5.157 4.120 -0.004 0.000 0.307 219 V C 0.207 176.125 176.094 -0.295 0.000 1.051 219 V CA 0.790 62.887 62.300 -0.338 0.000 0.893 219 V CB 1.459 33.188 31.823 -0.158 0.000 0.999 219 V HN 1.725 nan 8.190 nan 0.000 0.426 220 G N 4.285 112.822 108.800 -0.439 0.000 2.687 220 G HA2 0.519 4.476 3.960 -0.004 0.000 0.291 220 G HA3 0.519 4.476 3.960 -0.004 0.000 0.291 220 G C -0.558 174.405 174.900 0.106 0.000 1.420 220 G CA -0.612 44.473 45.100 -0.025 0.000 0.796 220 G HN 0.681 nan 8.290 nan 0.000 0.485 221 M N 0.750 120.483 119.600 0.221 0.000 2.346 221 M HA 0.268 4.746 4.480 -0.004 0.000 0.280 221 M C 0.749 177.247 176.300 0.330 0.000 1.075 221 M CA -0.114 55.334 55.300 0.246 0.000 0.989 221 M CB 0.743 33.472 32.600 0.216 0.000 1.447 221 M HN 0.549 nan 8.290 nan 0.000 0.511 222 S N -2.339 113.583 115.700 0.369 0.000 2.851 222 S HA 0.707 5.175 4.470 -0.004 0.000 0.313 222 S C 0.581 175.271 174.600 0.149 0.000 1.163 222 S CA 0.195 58.585 58.200 0.317 0.000 0.850 222 S CB 2.029 65.467 63.200 0.397 0.000 1.245 222 S HN 0.235 nan 8.310 nan 0.000 0.558 223 T N 0.748 115.329 114.554 0.045 0.000 12.788 223 T HA -0.234 4.113 4.350 -0.004 0.000 0.415 223 T C 1.272 175.871 174.700 -0.169 0.000 1.469 223 T CA 1.498 63.542 62.100 -0.095 0.000 2.411 223 T CB -2.214 66.511 68.868 -0.238 0.000 2.796 223 T HN 0.708 nan 8.240 nan 0.000 0.707 224 I N 2.282 122.711 120.570 -0.235 0.000 2.194 224 I HA -0.151 4.016 4.170 -0.004 0.000 0.246 224 I C -0.719 175.088 176.117 -0.516 0.000 1.093 224 I CA 2.102 63.122 61.300 -0.466 0.000 1.355 224 I CB -1.255 36.288 38.000 -0.761 0.000 1.046 224 I HN 0.369 nan 8.210 nan 0.000 0.413 225 P HA -0.132 nan 4.420 nan 0.000 0.217 225 P C 1.281 178.480 177.300 -0.167 0.000 1.151 225 P CA 1.345 64.301 63.100 -0.240 0.000 0.828 225 P CB 0.012 31.680 31.700 -0.053 0.000 0.788 226 E N -0.529 119.588 120.200 -0.137 0.000 2.077 226 E HA -0.123 4.224 4.350 -0.004 0.000 0.193 226 E C 1.993 178.526 176.600 -0.111 0.000 0.989 226 E CA 1.068 57.401 56.400 -0.112 0.000 0.800 226 E CB -0.907 28.742 29.700 -0.085 0.000 0.746 226 E HN -0.006 nan 8.360 nan 0.000 0.452 227 V N 0.879 120.716 119.914 -0.127 0.000 2.332 227 V HA -0.257 3.860 4.120 -0.004 0.000 0.248 227 V C 2.284 178.312 176.094 -0.110 0.000 1.055 227 V CA 1.431 63.658 62.300 -0.122 0.000 1.038 227 V CB -0.401 31.357 31.823 -0.107 0.000 0.651 227 V HN 0.156 nan 8.190 nan 0.000 0.450 228 V N -0.256 119.583 119.914 -0.124 0.000 2.343 228 V HA -0.221 3.896 4.120 -0.004 0.000 0.247 228 V C 2.295 178.378 176.094 -0.019 0.000 1.051 228 V CA 1.726 63.992 62.300 -0.057 0.000 1.036 228 V CB -0.464 31.315 31.823 -0.074 0.000 0.654 228 V HN 0.388 nan 8.190 nan 0.000 0.451 229 I N 0.552 121.086 120.570 -0.060 0.000 2.226 229 I HA -0.195 3.972 4.170 -0.004 0.000 0.245 229 I C 2.690 178.811 176.117 0.006 0.000 1.100 229 I CA 1.867 63.138 61.300 -0.048 0.000 1.374 229 I CB -1.719 36.209 38.000 -0.120 0.000 1.057 229 I HN 0.301 nan 8.210 nan 0.000 0.413 230 A N 0.929 123.731 122.820 -0.030 0.000 1.858 230 A HA -0.196 4.121 4.320 -0.004 0.000 0.216 230 A C 2.384 179.967 177.584 -0.001 0.000 1.190 230 A CA 1.343 53.367 52.037 -0.022 0.000 0.617 230 A CB -0.422 18.550 19.000 -0.046 0.000 0.827 230 A HN 0.219 nan 8.150 nan 0.000 0.443 231 R N -0.787 119.706 120.500 -0.011 0.000 2.096 231 R HA -0.115 4.222 4.340 -0.004 0.000 0.235 231 R C 2.119 178.449 176.300 0.051 0.000 1.127 231 R CA 1.450 57.546 56.100 -0.006 0.000 0.968 231 R CB -1.328 28.951 30.300 -0.035 0.000 0.861 231 R HN 0.855 nan 8.270 nan 0.000 0.440 232 H N 0.500 119.563 119.070 -0.011 0.000 2.353 232 H HA -0.148 4.406 4.556 -0.004 0.000 0.298 232 H C 1.325 176.674 175.328 0.035 0.000 1.103 232 H CA 2.064 58.120 56.048 0.013 0.000 1.293 232 H CB 0.220 29.987 29.762 0.008 0.000 1.372 232 H HN 0.349 nan 8.280 nan 0.000 0.501 233 C N -0.614 118.715 119.300 0.048 0.000 2.693 233 C HA 0.562 5.019 4.460 -0.004 0.000 0.286 233 C C 1.606 176.604 174.990 0.013 0.000 1.277 233 C CA 0.259 59.295 59.018 0.030 0.000 1.705 233 C CB -0.606 27.229 27.740 0.159 0.000 1.879 233 C HN 0.760 nan 8.230 nan 0.000 0.607 234 G N 1.296 110.092 108.800 -0.006 0.000 2.136 234 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.242 234 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.242 234 G C -0.217 174.681 174.900 -0.003 0.000 0.989 234 G CA 0.207 45.301 45.100 -0.010 0.000 0.682 234 G HN 0.707 nan 8.290 nan 0.000 0.522 235 I N 1.249 121.819 120.570 -0.001 0.000 2.441 235 I HA 0.213 4.380 4.170 -0.004 0.000 0.287 235 I C 0.695 176.801 176.117 -0.018 0.000 1.049 235 I CA -0.718 60.580 61.300 -0.003 0.000 1.381 235 I CB 0.958 38.958 38.000 -0.000 0.000 1.409 235 I HN 0.055 nan 8.210 nan 0.000 0.523 236 Q N 5.059 124.850 119.800 -0.014 0.000 2.327 236 Q HA 0.359 4.696 4.340 -0.004 0.000 0.254 236 Q C -0.632 175.362 176.000 -0.010 0.000 0.952 236 Q CA -0.237 55.556 55.803 -0.017 0.000 0.884 236 Q CB 1.938 30.670 28.738 -0.010 0.000 1.224 236 Q HN 0.368 nan 8.270 nan 0.000 0.422 237 V N 3.416 123.320 119.914 -0.017 0.000 2.540 237 V HA 0.471 4.588 4.120 -0.004 0.000 0.302 237 V C -0.900 175.268 176.094 0.123 0.000 1.035 237 V CA -0.795 61.506 62.300 0.001 0.000 0.873 237 V CB 1.494 33.241 31.823 -0.126 0.000 0.992 237 V HN 0.690 nan 8.190 nan 0.000 0.428 238 F N 4.355 124.296 119.950 -0.015 0.000 2.507 238 F HA 0.837 5.362 4.527 -0.004 0.000 0.328 238 F C -0.062 175.751 175.800 0.022 0.000 1.136 238 F CA -0.347 57.644 58.000 -0.015 0.000 0.930 238 F CB 1.267 40.168 39.000 -0.166 0.000 1.166 238 F HN 0.595 nan 8.300 nan 0.000 0.436 239 A N 5.409 127.845 122.820 -0.639 0.000 2.414 239 A HA 0.843 5.161 4.320 -0.004 0.000 0.306 239 A C -1.923 175.277 177.584 -0.639 0.000 1.054 239 A CA -0.692 51.058 52.037 -0.479 0.000 0.724 239 A CB 1.738 20.683 19.000 -0.092 0.000 1.267 239 A HN 0.622 nan 8.150 nan 0.000 0.418 240 V N 1.188 120.883 119.914 -0.365 0.000 2.638 240 V HA 0.547 4.664 4.120 -0.004 0.000 0.306 240 V C 0.049 176.169 176.094 0.043 0.000 1.052 240 V CA -0.590 61.634 62.300 -0.128 0.000 0.885 240 V CB 2.021 33.871 31.823 0.045 0.000 0.999 240 V HN 0.855 nan 8.190 nan 0.000 0.424 241 S N 4.502 120.280 115.700 0.130 0.000 2.462 241 S HA 0.571 5.039 4.470 -0.004 0.000 0.294 241 S C -0.437 174.331 174.600 0.280 0.000 1.144 241 S CA -0.427 57.892 58.200 0.199 0.000 1.088 241 S CB 1.152 64.499 63.200 0.245 0.000 1.009 241 S HN 0.627 nan 8.310 nan 0.000 0.484 242 L N 4.588 125.973 121.223 0.270 0.000 2.290 242 L HA 0.409 4.746 4.340 -0.004 0.000 0.284 242 L C -0.700 176.261 176.870 0.151 0.000 1.078 242 L CA -0.542 54.468 54.840 0.283 0.000 0.815 242 L CB 0.992 43.211 42.059 0.266 0.000 1.162 242 L HN 0.372 nan 8.230 nan 0.000 0.435 243 V N 4.770 124.734 119.914 0.082 0.000 2.381 243 V HA 0.018 4.136 4.120 -0.004 0.000 0.257 243 V C 1.389 177.484 176.094 0.000 0.000 1.057 243 V CA 0.339 62.653 62.300 0.023 0.000 1.013 243 V CB 0.554 32.357 31.823 -0.033 0.000 1.069 243 V HN 0.963 nan 8.190 nan 0.000 0.484 244 T N 0.453 115.017 114.554 0.016 0.000 3.060 244 T HA 0.163 4.510 4.350 -0.004 0.000 0.249 244 T C 0.495 175.173 174.700 -0.037 0.000 1.079 244 T CA -0.053 62.045 62.100 -0.002 0.000 1.013 244 T CB -0.141 68.741 68.868 0.024 0.000 0.975 244 T HN 0.720 nan 8.240 nan 0.000 0.518 245 N N 0.318 118.992 118.700 -0.044 0.000 3.171 245 N HA 0.199 4.937 4.740 -0.004 0.000 0.239 245 N C -1.893 173.576 175.510 -0.068 0.000 1.275 245 N CA -0.818 52.187 53.050 -0.076 0.000 0.920 245 N CB 0.889 39.301 38.487 -0.125 0.000 1.554 245 N HN -0.075 nan 8.380 nan 0.000 0.504 246 I N 1.462 121.988 120.570 -0.073 0.000 2.315 246 I HA 0.191 4.358 4.170 -0.004 0.000 0.291 246 I C 0.761 176.839 176.117 -0.066 0.000 1.006 246 I CA -0.328 60.934 61.300 -0.063 0.000 1.265 246 I CB 0.718 38.683 38.000 -0.058 0.000 1.387 246 I HN 0.458 nan 8.210 nan 0.000 0.475 247 S N 5.151 120.818 115.700 -0.055 0.000 2.560 247 S HA 0.201 4.668 4.470 -0.004 0.000 0.284 247 S C 0.249 174.822 174.600 -0.046 0.000 1.327 247 S CA -0.504 57.665 58.200 -0.051 0.000 1.055 247 S CB 0.923 64.102 63.200 -0.036 0.000 0.868 247 S HN 0.361 nan 8.310 nan 0.000 0.506 248 V N 4.947 124.833 119.914 -0.046 0.000 2.383 248 V HA 0.188 4.305 4.120 -0.004 0.000 0.275 248 V C 0.833 176.911 176.094 -0.026 0.000 1.036 248 V CA -0.185 62.092 62.300 -0.038 0.000 0.889 248 V CB 0.870 32.667 31.823 -0.043 0.000 0.985 248 V HN 0.832 nan 8.190 nan 0.000 0.459 249 L N 2.314 123.523 121.223 -0.022 0.000 2.554 249 L HA 0.332 4.670 4.340 -0.004 0.000 0.225 249 L C -0.016 176.846 176.870 -0.013 0.000 1.104 249 L CA 0.418 55.248 54.840 -0.016 0.000 0.866 249 L CB 0.217 42.267 42.059 -0.015 0.000 1.047 249 L HN 0.564 nan 8.230 nan 0.000 0.468 250 D N -0.200 120.191 120.400 -0.015 0.000 2.391 250 D HA 0.190 4.827 4.640 -0.004 0.000 0.245 250 D C 1.146 177.439 176.300 -0.013 0.000 1.069 250 D CA -0.164 53.828 54.000 -0.012 0.000 0.831 250 D CB 2.616 43.408 40.800 -0.013 0.000 1.204 250 D HN -0.237 nan 8.370 nan 0.000 0.503 251 V N 0.772 120.680 119.914 -0.010 0.000 2.469 251 V HA -0.163 3.954 4.120 -0.004 0.000 0.251 251 V C 1.217 177.305 176.094 -0.010 0.000 1.064 251 V CA 1.183 63.478 62.300 -0.009 0.000 1.066 251 V CB -0.396 31.423 31.823 -0.006 0.000 0.667 251 V HN 0.380 nan 8.190 nan 0.000 0.461 252 E N 1.498 121.692 120.200 -0.010 0.000 2.330 252 E HA 0.259 4.607 4.350 -0.004 0.000 0.210 252 E C 0.158 176.751 176.600 -0.012 0.000 1.256 252 E CA 0.080 56.474 56.400 -0.010 0.000 1.346 252 E CB -0.021 29.674 29.700 -0.009 0.000 1.308 252 E HN 0.649 nan 8.360 nan 0.000 0.441 253 S N -0.425 115.266 115.700 -0.015 0.000 2.501 253 S HA 0.388 4.856 4.470 -0.004 0.000 0.301 253 S C 0.814 175.402 174.600 -0.020 0.000 1.096 253 S CA -0.203 57.986 58.200 -0.019 0.000 1.063 253 S CB 1.638 64.824 63.200 -0.022 0.000 1.042 253 S HN 0.429 nan 8.310 nan 0.000 0.494 254 D N 0.425 120.812 120.400 -0.021 0.000 2.339 254 D HA 0.496 5.133 4.640 -0.004 0.000 0.217 254 D C 0.734 177.017 176.300 -0.029 0.000 1.050 254 D CA 0.380 54.367 54.000 -0.022 0.000 0.856 254 D CB -0.614 40.174 40.800 -0.019 0.000 0.922 254 D HN 0.732 nan 8.370 nan 0.000 0.518 255 L N -0.093 121.110 121.223 -0.034 0.000 2.456 255 L HA 0.739 5.076 4.340 -0.004 0.000 0.272 255 L C 0.466 177.303 176.870 -0.054 0.000 1.189 255 L CA -0.172 54.641 54.840 -0.046 0.000 0.846 255 L CB 0.151 42.181 42.059 -0.048 0.000 1.111 255 L HN 0.427 nan 8.230 nan 0.000 0.475 256 K N 3.523 123.879 120.400 -0.073 0.000 2.565 256 K HA 0.653 4.971 4.320 -0.004 0.000 0.251 256 K C -2.967 173.545 176.600 -0.148 0.000 0.956 256 K CA -1.401 54.834 56.287 -0.085 0.000 0.809 256 K CB 2.191 34.658 32.500 -0.055 0.000 1.267 256 K HN 0.642 nan 8.250 nan 0.000 0.438 257 P HA 0.195 nan 4.420 nan 0.000 0.276 257 P C -1.527 175.529 177.300 -0.407 0.000 1.230 257 P CA -0.326 62.480 63.100 -0.491 0.000 0.776 257 P CB 0.495 31.641 31.700 -0.923 0.000 0.888 258 N N 0.889 119.397 118.700 -0.319 0.000 2.308 258 N HA 0.074 4.812 4.740 -0.004 0.000 0.283 258 N C 0.307 175.846 175.510 0.049 0.000 1.105 258 N CA -0.557 52.459 53.050 -0.057 0.000 0.840 258 N CB 0.977 39.453 38.487 -0.017 0.000 1.633 258 N HN 0.331 nan 8.380 nan 0.000 0.476 259 H N 0.789 119.938 119.070 0.132 0.000 2.421 259 H HA -0.094 4.459 4.556 -0.005 0.000 0.298 259 H C 1.473 176.831 175.328 0.051 0.000 1.087 259 H CA 2.233 58.364 56.048 0.138 0.000 1.330 259 H CB 0.413 30.243 29.762 0.113 0.000 1.388 259 H HN 0.779 nan 8.280 nan 0.000 0.526 260 E N 0.770 120.971 120.200 0.003 0.000 2.038 260 E HA -0.169 4.179 4.350 -0.004 0.000 0.195 260 E C 2.067 178.608 176.600 -0.099 0.000 1.000 260 E CA 1.881 58.243 56.400 -0.064 0.000 0.803 260 E CB -0.098 29.594 29.700 -0.015 0.000 0.750 260 E HN 0.686 nan 8.360 nan 0.000 0.448 261 E N -0.644 119.510 120.200 -0.078 0.000 2.150 261 E HA -0.118 4.229 4.350 -0.004 0.000 0.193 261 E C 2.128 178.672 176.600 -0.092 0.000 0.985 261 E CA 1.029 57.381 56.400 -0.080 0.000 0.814 261 E CB 0.090 29.744 29.700 -0.077 0.000 0.752 261 E HN 0.133 nan 8.360 nan 0.000 0.466 262 V N 1.502 121.352 119.914 -0.107 0.000 2.343 262 V HA -0.261 3.856 4.120 -0.004 0.000 0.247 262 V C 2.292 178.307 176.094 -0.132 0.000 1.051 262 V CA 1.465 63.711 62.300 -0.091 0.000 1.036 262 V CB -0.412 31.395 31.823 -0.026 0.000 0.654 262 V HN 0.271 nan 8.190 nan 0.000 0.451 263 L N 0.031 121.107 121.223 -0.246 0.000 2.046 263 L HA -0.168 4.169 4.340 -0.004 0.000 0.208 263 L C 2.722 179.528 176.870 -0.106 0.000 1.077 263 L CA 1.576 56.291 54.840 -0.207 0.000 0.747 263 L CB -0.792 41.104 42.059 -0.272 0.000 0.896 263 L HN 0.365 nan 8.230 nan 0.000 0.432 264 A N -0.483 122.281 122.820 -0.093 0.000 1.902 264 A HA -0.193 4.125 4.320 -0.004 0.000 0.217 264 A C 2.367 179.923 177.584 -0.046 0.000 1.181 264 A CA 2.301 54.302 52.037 -0.061 0.000 0.623 264 A CB -0.900 18.066 19.000 -0.056 0.000 0.818 264 A HN 0.375 nan 8.150 nan 0.000 0.443 265 T N -0.207 114.319 114.554 -0.046 0.000 2.746 265 T HA -0.034 4.313 4.350 -0.004 0.000 0.267 265 T C 1.963 176.657 174.700 -0.010 0.000 1.039 265 T CA 1.400 63.481 62.100 -0.032 0.000 1.142 265 T CB -0.629 68.219 68.868 -0.033 0.000 0.866 265 T HN 0.592 nan 8.240 nan 0.000 0.444 266 G N 1.281 110.075 108.800 -0.009 0.000 2.459 266 G HA2 -0.113 3.844 3.960 -0.004 0.000 0.217 266 G HA3 -0.113 3.844 3.960 -0.004 0.000 0.217 266 G C 1.842 176.744 174.900 0.004 0.000 1.183 266 G CA 0.957 46.062 45.100 0.010 0.000 0.776 266 G HN 0.581 nan 8.290 nan 0.000 0.552 267 A N 0.074 122.885 122.820 -0.015 0.000 1.933 267 A HA -0.055 4.262 4.320 -0.004 0.000 0.218 267 A C 2.348 179.927 177.584 -0.009 0.000 1.175 267 A CA 1.840 53.868 52.037 -0.015 0.000 0.628 267 A CB -0.351 18.635 19.000 -0.024 0.000 0.814 267 A HN 0.461 nan 8.150 nan 0.000 0.444 268 Q N -1.152 118.641 119.800 -0.011 0.000 2.172 268 Q HA -0.050 4.288 4.340 -0.004 0.000 0.200 268 Q C 1.794 177.795 176.000 0.001 0.000 0.964 268 Q CA 0.749 56.545 55.803 -0.012 0.000 0.855 268 Q CB -0.073 28.651 28.738 -0.023 0.000 0.918 268 Q HN 0.408 nan 8.270 nan 0.000 0.444 269 R N -0.139 120.375 120.500 0.024 0.000 2.300 269 R HA 0.183 4.520 4.340 -0.004 0.000 0.199 269 R C 1.801 178.160 176.300 0.099 0.000 0.920 269 R CA 0.502 56.648 56.100 0.076 0.000 1.046 269 R CB -0.049 30.328 30.300 0.129 0.000 0.984 269 R HN 0.171 nan 8.270 nan 0.000 0.493 270 A N 1.246 124.094 122.820 0.045 0.000 1.917 270 A HA -0.238 4.080 4.320 -0.004 0.000 0.219 270 A C 2.081 179.670 177.584 0.009 0.000 1.182 270 A CA 1.766 53.812 52.037 0.015 0.000 0.633 270 A CB -0.347 18.650 19.000 -0.005 0.000 0.819 270 A HN 0.398 nan 8.150 nan 0.000 0.448 271 E N -0.822 119.384 120.200 0.011 0.000 2.077 271 E HA -0.193 4.154 4.350 -0.004 0.000 0.193 271 E C 1.903 178.506 176.600 0.004 0.000 0.989 271 E CA 1.349 57.752 56.400 0.005 0.000 0.800 271 E CB -0.188 29.512 29.700 -0.001 0.000 0.746 271 E HN 0.445 nan 8.360 nan 0.000 0.452 272 L N 0.672 121.897 121.223 0.002 0.000 2.056 272 L HA -0.065 4.273 4.340 -0.004 0.000 0.207 272 L C 2.390 179.252 176.870 -0.012 0.000 1.078 272 L CA 1.794 56.598 54.840 -0.061 0.000 0.749 272 L CB -0.486 41.525 42.059 -0.080 0.000 0.901 272 L HN 0.284 nan 8.230 nan 0.000 0.433 273 M N -1.112 118.527 119.600 0.064 0.000 2.117 273 M HA -0.245 4.233 4.480 -0.004 0.000 0.262 273 M C 2.324 178.656 176.300 0.054 0.000 1.065 273 M CA 1.960 57.280 55.300 0.033 0.000 1.114 273 M CB -0.264 32.312 32.600 -0.041 0.000 1.361 273 M HN 0.489 nan 8.290 nan 0.000 0.408 274 Q N -0.747 119.057 119.800 0.006 0.000 2.030 274 Q HA -0.229 4.109 4.340 -0.004 0.000 0.204 274 Q C 2.087 178.170 176.000 0.138 0.000 0.986 274 Q CA 2.353 58.174 55.803 0.031 0.000 0.843 274 Q CB -0.350 28.394 28.738 0.010 0.000 0.904 274 Q HN 0.598 nan 8.270 nan 0.000 0.420 275 S N -0.416 115.361 115.700 0.128 0.000 2.359 275 S HA -0.183 4.285 4.470 -0.004 0.000 0.224 275 S C 1.419 176.207 174.600 0.314 0.000 1.035 275 S CA 1.370 59.670 58.200 0.166 0.000 1.018 275 S CB -0.618 62.644 63.200 0.104 0.000 0.876 275 S HN 0.668 nan 8.310 nan 0.000 0.448 276 W N 1.319 122.705 121.300 0.142 0.000 2.333 276 W HA -0.099 4.558 4.660 -0.004 0.000 0.316 276 W C 1.735 178.397 176.519 0.238 0.000 1.215 276 W CA 1.160 58.672 57.345 0.278 0.000 1.278 276 W CB -1.273 28.354 29.460 0.278 0.000 1.154 276 W HN 0.371 nan 8.180 nan 0.000 0.486 277 F N 0.888 120.870 119.950 0.054 0.000 2.134 277 F HA -0.165 4.359 4.527 -0.004 0.000 0.299 277 F C 2.424 178.187 175.800 -0.063 0.000 1.097 277 F CA 2.192 60.121 58.000 -0.119 0.000 1.264 277 F CB -1.115 37.842 39.000 -0.072 0.000 1.001 277 F HN -0.045 nan 8.300 nan 0.000 0.479 278 E N -0.097 120.218 120.200 0.192 0.000 2.085 278 E HA -0.224 4.123 4.350 -0.004 0.000 0.194 278 E C 2.083 178.722 176.600 0.065 0.000 0.994 278 E CA 1.360 57.823 56.400 0.106 0.000 0.801 278 E CB -0.153 29.610 29.700 0.105 0.000 0.743 278 E HN 0.392 nan 8.360 nan 0.000 0.453 279 K N 0.270 120.734 120.400 0.106 0.000 2.155 279 K HA -0.042 4.276 4.320 -0.004 0.000 0.203 279 K C 2.117 178.722 176.600 0.008 0.000 1.052 279 K CA 0.660 57.001 56.287 0.090 0.000 0.948 279 K CB 0.025 32.633 32.500 0.180 0.000 0.728 279 K HN 0.129 nan 8.250 nan 0.000 0.448 280 I N 1.155 121.674 120.570 -0.085 0.000 2.142 280 I HA -0.294 3.873 4.170 -0.004 0.000 0.240 280 I C 2.249 178.243 176.117 -0.206 0.000 1.078 280 I CA 1.356 62.505 61.300 -0.250 0.000 1.343 280 I CB -0.249 37.392 38.000 -0.598 0.000 1.046 280 I HN 0.095 nan 8.210 nan 0.000 0.405 281 I N 0.610 121.078 120.570 -0.170 0.000 2.264 281 I HA -0.326 3.841 4.170 -0.004 0.000 0.248 281 I C 2.599 178.674 176.117 -0.069 0.000 1.111 281 I CA 1.492 62.722 61.300 -0.117 0.000 1.382 281 I CB -0.381 37.583 38.000 -0.060 0.000 1.060 281 I HN 0.321 nan 8.210 nan 0.000 0.418 282 E N 1.385 121.560 120.200 -0.041 0.000 2.160 282 E HA -0.236 4.111 4.350 -0.004 0.000 0.195 282 E C 1.526 178.106 176.600 -0.033 0.000 0.991 282 E CA 1.259 57.647 56.400 -0.021 0.000 0.810 282 E CB 0.158 29.859 29.700 0.001 0.000 0.742 282 E HN 0.433 nan 8.360 nan 0.000 0.466 283 K N 0.081 120.449 120.400 -0.054 0.000 2.373 283 K HA 0.204 4.522 4.320 -0.004 0.000 0.202 283 K C -0.025 176.529 176.600 -0.076 0.000 1.025 283 K CA -0.313 55.940 56.287 -0.056 0.000 1.115 283 K CB 0.520 32.989 32.500 -0.052 0.000 0.858 283 K HN 0.130 nan 8.250 nan 0.000 0.525 284 L N 3.916 125.085 121.223 -0.091 0.000 2.485 284 L HA 0.041 4.378 4.340 -0.004 0.000 0.275 284 L C -1.745 175.086 176.870 -0.065 0.000 1.207 284 L CA -1.461 53.320 54.840 -0.099 0.000 0.855 284 L CB -0.133 41.863 42.059 -0.105 0.000 1.114 284 L HN -0.034 nan 8.230 nan 0.000 0.485 285 P HA -0.035 nan 4.420 nan 0.000 0.269 285 P C -0.216 177.065 177.300 -0.032 0.000 1.211 285 P CA -0.218 62.856 63.100 -0.043 0.000 0.781 285 P CB 0.604 32.279 31.700 -0.041 0.000 0.877 286 K N 0.362 120.748 120.400 -0.024 0.000 1.929 286 K HA -0.263 4.054 4.320 -0.004 0.000 0.545 286 K C 0.294 176.884 176.600 -0.016 0.000 1.695 286 K CA 1.920 58.197 56.287 -0.017 0.000 1.020 286 K CB -0.974 31.518 32.500 -0.014 0.000 1.614 286 K HN 0.787 nan 8.250 nan 0.000 0.730 287 D N 0.000 120.393 120.400 -0.011 0.000 6.856 287 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 287 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 287 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683