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 2pid_1_A DATA FIRST_RESID 37 DATA SEQUENCE GLLAAQKARG LFKDFFPETG TKIELPELFX XXXXXXPQTI YCGFDPTADS DATA SEQUENCE LHVGHLLALL GLFHLQRAGH NVIALVGGAT ARLGDPSGRT KEREALETER DATA SEQUENCE VRANARALRL GLEALAANHQ QLFTDGRSWG SFTVLDNSAW YQKQHLVDFL DATA SEQUENCE AAVGGHFRMG TLLSRQSVQL RLKSPEGMSL AEFFYQVLQA YDFYYLFQRY DATA SEQUENCE GCRVQLGGSD QLGNIMSGYE FINKLTGEDV FGITVPLITX XXXXXXXXXX DATA SEQUENCE XXAVWLNRDK TSPFELYQFF VRQPDDSVER YLKLFTFLPL PEIDHIMQLH DATA SEQUENCE VKEPERRGPQ KRLAAEVTKL VHGREGLDSA KRCTQAL 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 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 4.237 3.960 0.462 0.000 0.244 37 G C 0.000 174.914 174.900 0.023 0.000 0.946 37 G CA 0.000 45.118 45.100 0.030 0.000 0.502 38 L N 1.305 122.560 121.223 0.054 0.000 1.963 38 L HA -0.050 4.567 4.340 0.462 0.000 0.220 38 L C 2.726 179.573 176.870 -0.039 0.000 1.076 38 L CA 2.301 57.163 54.840 0.038 0.000 0.772 38 L CB -0.842 41.293 42.059 0.126 0.000 0.892 38 L HN 0.646 nan 8.230 nan 0.000 0.435 39 L N -0.718 120.489 121.223 -0.027 0.000 2.013 39 L HA -0.284 4.334 4.340 0.462 0.000 0.212 39 L C 2.679 179.557 176.870 0.015 0.000 1.073 39 L CA 1.501 56.335 54.840 -0.010 0.000 0.753 39 L CB -0.964 40.969 42.059 -0.210 0.000 0.890 39 L HN 0.517 nan 8.230 nan 0.000 0.432 40 A N -0.152 122.653 122.820 -0.025 0.000 1.883 40 A HA -0.232 4.365 4.320 0.462 0.000 0.217 40 A C 2.516 180.087 177.584 -0.022 0.000 1.186 40 A CA 2.004 54.037 52.037 -0.008 0.000 0.624 40 A CB -0.803 18.189 19.000 -0.013 0.000 0.822 40 A HN 0.446 nan 8.150 nan 0.000 0.444 41 A N -1.179 121.609 122.820 -0.053 0.000 1.877 41 A HA -0.187 4.410 4.320 0.462 0.000 0.216 41 A C 2.109 179.587 177.584 -0.178 0.000 1.186 41 A CA 1.772 53.758 52.037 -0.084 0.000 0.620 41 A CB -0.517 18.446 19.000 -0.063 0.000 0.822 41 A HN 0.500 nan 8.150 nan 0.000 0.443 42 Q N -0.229 119.378 119.800 -0.322 0.000 2.124 42 Q HA -0.129 4.488 4.340 0.462 0.000 0.202 42 Q C 1.963 177.783 176.000 -0.301 0.000 0.977 42 Q CA 1.301 56.751 55.803 -0.589 0.000 0.850 42 Q CB -0.463 27.410 28.738 -1.441 0.000 0.901 42 Q HN 0.495 nan 8.270 nan 0.000 0.429 43 K N 0.816 121.180 120.400 -0.061 0.000 2.057 43 K HA -0.011 4.586 4.320 0.462 0.000 0.207 43 K C 1.911 178.503 176.600 -0.014 0.000 1.049 43 K CA 1.192 57.519 56.287 0.067 0.000 0.931 43 K CB -0.240 32.395 32.500 0.226 0.000 0.714 43 K HN 0.166 nan 8.250 nan 0.000 0.440 44 A N 1.124 123.923 122.820 -0.035 0.000 1.902 44 A HA -0.149 4.448 4.320 0.462 0.000 0.217 44 A C 2.184 179.734 177.584 -0.056 0.000 1.181 44 A CA 1.379 53.396 52.037 -0.034 0.000 0.623 44 A CB -0.385 18.598 19.000 -0.029 0.000 0.818 44 A HN 0.307 nan 8.150 nan 0.000 0.443 45 R N -1.755 118.681 120.500 -0.106 0.000 2.148 45 R HA 0.037 4.654 4.340 0.462 0.000 0.227 45 R C 1.538 177.774 176.300 -0.106 0.000 1.103 45 R CA 0.833 56.861 56.100 -0.119 0.000 0.983 45 R CB -0.229 29.947 30.300 -0.207 0.000 0.874 45 R HN 0.776 nan 8.270 nan 0.000 0.451 46 G N -0.011 108.724 108.800 -0.108 0.000 2.176 46 G HA2 -0.246 3.991 3.960 0.462 0.000 0.232 46 G HA3 -0.246 3.991 3.960 0.462 0.000 0.232 46 G C 0.586 175.423 174.900 -0.105 0.000 0.986 46 G CA 0.149 45.200 45.100 -0.082 0.000 0.643 46 G HN 0.245 nan 8.290 nan 0.000 0.522 47 L N 0.116 121.237 121.223 -0.170 0.000 2.056 47 L HA 0.430 5.047 4.340 0.462 0.000 0.207 47 L C 0.843 177.760 176.870 0.078 0.000 1.078 47 L CA 1.366 56.108 54.840 -0.163 0.000 0.749 47 L CB -0.350 41.494 42.059 -0.359 0.000 0.901 47 L HN 0.134 nan 8.230 nan 0.000 0.433 48 F N 0.708 120.529 119.950 -0.214 0.000 2.390 48 F HA 0.264 5.077 4.527 0.477 0.000 0.361 48 F C 1.384 176.981 175.800 -0.338 0.000 1.124 48 F CA -0.767 57.073 58.000 -0.266 0.000 1.149 48 F CB 0.693 39.575 39.000 -0.197 0.000 1.160 48 F HN 0.065 nan 8.300 nan 0.000 0.501 49 K N 1.060 121.360 120.400 -0.167 0.000 2.067 49 K HA -0.013 4.584 4.320 0.462 0.000 0.203 49 K C 0.056 176.439 176.600 -0.361 0.000 1.048 49 K CA 1.030 57.201 56.287 -0.194 0.000 0.954 49 K CB 0.367 32.800 32.500 -0.111 0.000 0.737 49 K HN 0.547 nan 8.250 nan 0.000 0.444 50 D N -2.130 117.950 120.400 -0.535 0.000 2.615 50 D HA 0.274 5.191 4.640 0.462 0.000 0.267 50 D C -1.561 174.120 176.300 -1.031 0.000 1.236 50 D CA -0.548 52.997 54.000 -0.759 0.000 0.839 50 D CB 1.347 41.893 40.800 -0.422 0.000 1.380 50 D HN -0.117 nan 8.370 nan 0.000 0.433 51 F N 0.543 120.198 119.950 -0.492 0.000 2.532 51 F HA 0.657 5.459 4.527 0.457 0.000 0.321 51 F C -0.311 175.121 175.800 -0.613 0.000 1.089 51 F CA -0.662 57.128 58.000 -0.351 0.000 0.926 51 F CB 1.401 40.257 39.000 -0.239 0.000 1.168 51 F HN 0.080 nan 8.300 nan 0.000 0.459 52 F N 0.764 120.851 119.950 0.230 0.000 2.626 52 F HA 0.612 5.416 4.527 0.461 0.000 0.311 52 F C -2.672 173.122 175.800 -0.009 0.000 1.088 52 F CA -2.651 55.432 58.000 0.139 0.000 0.949 52 F CB 1.820 40.943 39.000 0.205 0.000 1.322 52 F HN 0.163 nan 8.300 nan 0.000 0.461 53 P HA 0.203 nan 4.420 nan 0.000 0.275 53 P C -0.164 177.208 177.300 0.120 0.000 1.228 53 P CA -0.114 62.976 63.100 -0.016 0.000 0.786 53 P CB 0.894 32.434 31.700 -0.266 0.000 0.927 54 E N 0.170 120.463 120.200 0.156 0.000 2.038 54 E HA -0.204 4.423 4.350 0.462 0.000 0.195 54 E C 1.892 178.532 176.600 0.068 0.000 1.000 54 E CA 1.911 58.355 56.400 0.073 0.000 0.803 54 E CB -1.626 28.126 29.700 0.087 0.000 0.750 54 E HN 0.480 nan 8.360 nan 0.000 0.448 55 T N -1.070 113.525 114.554 0.069 0.000 2.822 55 T HA -0.170 4.457 4.350 0.462 0.000 0.270 55 T C 1.752 176.486 174.700 0.058 0.000 1.064 55 T CA 2.276 64.406 62.100 0.050 0.000 1.131 55 T CB -0.873 68.018 68.868 0.038 0.000 0.858 55 T HN 0.473 nan 8.240 nan 0.000 0.483 56 G N 0.626 109.476 108.800 0.084 0.000 2.284 56 G HA2 -0.432 3.805 3.960 0.462 0.000 0.268 56 G HA3 -0.432 3.805 3.960 0.462 0.000 0.268 56 G C 1.289 176.247 174.900 0.097 0.000 0.980 56 G CA 1.891 47.108 45.100 0.196 0.000 0.631 56 G HN 1.785 nan 8.290 nan 0.000 0.548 57 T N -1.151 113.418 114.554 0.025 0.000 13.885 57 T HA -0.459 4.168 4.350 0.462 0.000 0.414 57 T C 1.439 176.152 174.700 0.022 0.000 1.445 57 T CA 2.744 64.842 62.100 -0.004 0.000 2.305 57 T CB -1.155 67.674 68.868 -0.065 0.000 2.728 57 T HN 1.676 nan 8.240 nan 0.000 0.311 58 K N 2.051 122.455 120.400 0.007 0.000 2.089 58 K HA 0.078 4.675 4.320 0.462 0.000 0.210 58 K C 1.428 178.062 176.600 0.056 0.000 1.048 58 K CA 2.279 58.580 56.287 0.023 0.000 0.926 58 K CB -0.494 32.012 32.500 0.009 0.000 0.714 58 K HN 0.691 nan 8.250 nan 0.000 0.448 59 I N -2.449 118.189 120.570 0.113 0.000 4.092 59 I HA 0.320 4.767 4.170 0.462 0.000 0.245 59 I C -1.497 174.730 176.117 0.184 0.000 1.044 59 I CA -0.994 60.386 61.300 0.133 0.000 1.433 59 I CB 1.888 39.984 38.000 0.160 0.000 1.312 59 I HN 0.143 nan 8.210 nan 0.000 0.417 60 E N 0.397 120.672 120.200 0.125 0.000 2.830 60 E HA 0.147 4.774 4.350 0.462 0.000 0.333 60 E C -0.389 176.022 176.600 -0.315 0.000 0.974 60 E CA -0.519 55.883 56.400 0.003 0.000 0.819 60 E CB 1.098 30.803 29.700 0.009 0.000 1.293 60 E HN 0.496 nan 8.360 nan 0.000 0.419 61 L N 5.777 126.504 121.223 -0.827 0.000 2.184 61 L HA -0.230 4.387 4.340 0.462 0.000 0.236 61 L C -1.110 175.594 176.870 -0.276 0.000 1.120 61 L CA 3.032 57.441 54.840 -0.719 0.000 0.844 61 L CB -1.168 40.460 42.059 -0.718 0.000 0.932 61 L HN 0.676 nan 8.230 nan 0.000 0.450 62 P HA -0.196 nan 4.420 nan 0.000 0.217 62 P C 1.343 178.605 177.300 -0.064 0.000 1.148 62 P CA 1.785 64.788 63.100 -0.161 0.000 0.834 62 P CB -0.035 31.557 31.700 -0.180 0.000 0.783 63 E N -0.401 119.746 120.200 -0.089 0.000 2.072 63 E HA -0.119 4.509 4.350 0.462 0.000 0.191 63 E C 1.712 178.274 176.600 -0.064 0.000 0.985 63 E CA 0.943 57.309 56.400 -0.056 0.000 0.801 63 E CB -0.606 29.066 29.700 -0.046 0.000 0.750 63 E HN 0.342 nan 8.360 nan 0.000 0.452 64 L N -1.898 119.257 121.223 -0.113 0.000 2.627 64 L HA 0.326 4.943 4.340 0.462 0.000 0.233 64 L C 0.095 176.708 176.870 -0.429 0.000 1.144 64 L CA 0.059 54.765 54.840 -0.223 0.000 0.892 64 L CB -0.092 41.816 42.059 -0.251 0.000 1.039 64 L HN -0.133 nan 8.230 nan 0.000 0.442 74 Q N 0.661 120.625 119.800 0.273 0.000 2.396 74 Q HA 0.617 5.235 4.340 0.462 0.000 0.221 74 Q C -0.197 175.943 176.000 0.232 0.000 1.025 74 Q CA 0.228 56.111 55.803 0.133 0.000 0.946 74 Q CB 0.924 29.558 28.738 -0.172 0.000 1.224 74 Q HN 0.434 nan 8.270 nan 0.000 0.539 75 T N 1.336 116.009 114.554 0.199 0.000 2.812 75 T HA 0.634 5.261 4.350 0.462 0.000 0.282 75 T C -0.404 174.447 174.700 0.250 0.000 0.990 75 T CA -0.406 61.817 62.100 0.206 0.000 0.960 75 T CB 0.547 69.512 68.868 0.162 0.000 0.948 75 T HN 0.244 nan 8.240 nan 0.000 0.438 76 I N 3.874 124.582 120.570 0.230 0.000 2.509 76 I HA 0.586 5.033 4.170 0.462 0.000 0.293 76 I C -0.636 175.597 176.117 0.194 0.000 1.020 76 I CA -1.022 60.406 61.300 0.213 0.000 1.088 76 I CB 1.506 39.605 38.000 0.164 0.000 1.267 76 I HN 0.688 nan 8.210 nan 0.000 0.430 77 Y N 4.682 124.978 120.300 -0.006 0.000 2.602 77 Y HA 0.860 5.687 4.550 0.462 0.000 0.342 77 Y C -1.092 174.751 175.900 -0.094 0.000 1.029 77 Y CA -1.716 56.359 58.100 -0.042 0.000 1.080 77 Y CB 1.720 40.171 38.460 -0.016 0.000 1.284 77 Y HN 0.773 nan 8.280 nan 0.000 0.485 78 C N 2.634 121.841 119.300 -0.154 0.000 2.701 78 C HA 0.880 5.617 4.460 0.462 0.000 0.336 78 C C 0.167 175.039 174.990 -0.197 0.000 1.123 78 C CA 0.130 58.902 59.018 -0.410 0.000 1.326 78 C CB 0.590 28.142 27.740 -0.313 0.000 1.833 78 C HN 1.359 nan 8.230 nan 0.000 0.473 79 G N 3.083 111.687 108.800 -0.327 0.000 2.412 79 G HA2 0.748 4.985 3.960 0.462 0.000 0.318 79 G HA3 0.748 4.985 3.960 0.462 0.000 0.318 79 G C -1.373 173.228 174.900 -0.499 0.000 1.146 79 G CA -0.262 44.775 45.100 -0.105 0.000 0.882 79 G HN 0.647 nan 8.290 nan 0.000 0.501 80 F N 0.262 120.216 119.950 0.007 0.000 2.579 80 F HA 0.272 5.074 4.527 0.459 0.000 0.325 80 F C -0.471 175.300 175.800 -0.048 0.000 1.162 80 F CA -0.960 56.995 58.000 -0.075 0.000 0.946 80 F CB 2.381 41.299 39.000 -0.138 0.000 1.211 80 F HN 0.213 nan 8.300 nan 0.000 0.447 81 D N 5.266 125.720 120.400 0.090 0.000 2.312 81 D HA 0.193 5.110 4.640 0.462 0.000 0.252 81 D C -2.026 174.312 176.300 0.063 0.000 1.150 81 D CA -1.667 52.389 54.000 0.093 0.000 0.870 81 D CB 1.331 42.203 40.800 0.119 0.000 1.153 81 D HN 0.171 nan 8.370 nan 0.000 0.457 82 P HA 0.028 nan 4.420 nan 0.000 0.226 82 P C 0.626 177.955 177.300 0.049 0.000 1.783 82 P CA -0.053 63.069 63.100 0.037 0.000 0.980 82 P CB -0.381 31.330 31.700 0.019 0.000 1.967 83 T N -1.999 112.602 114.554 0.079 0.000 3.055 83 T HA 0.251 4.878 4.350 0.462 0.000 0.265 83 T C 0.881 175.635 174.700 0.090 0.000 1.111 83 T CA 0.237 62.390 62.100 0.087 0.000 1.118 83 T CB 0.152 69.088 68.868 0.113 0.000 0.909 83 T HN 0.278 nan 8.240 nan 0.000 0.501 84 A N 1.957 124.839 122.820 0.104 0.000 2.435 84 A HA 0.604 5.201 4.320 0.462 0.000 0.296 84 A C -0.171 177.402 177.584 -0.019 0.000 1.147 84 A CA -0.409 51.654 52.037 0.043 0.000 0.775 84 A CB 1.204 20.285 19.000 0.137 0.000 1.340 84 A HN 0.256 nan 8.150 nan 0.000 0.427 85 D N -0.115 120.218 120.400 -0.112 0.000 2.370 85 D HA 0.295 5.212 4.640 0.462 0.000 0.230 85 D C 0.049 176.297 176.300 -0.086 0.000 1.143 85 D CA 0.433 54.380 54.000 -0.088 0.000 0.834 85 D CB 0.221 40.961 40.800 -0.100 0.000 0.944 85 D HN 0.387 nan 8.370 nan 0.000 0.504 86 S N -0.806 114.862 115.700 -0.053 0.000 2.552 86 S HA 0.493 5.240 4.470 0.462 0.000 0.272 86 S C -1.083 173.694 174.600 0.295 0.000 1.150 86 S CA -0.918 57.321 58.200 0.064 0.000 0.849 86 S CB 0.587 63.773 63.200 -0.022 0.000 1.113 86 S HN 0.133 nan 8.310 nan 0.000 0.458 87 L N 3.354 124.737 121.223 0.266 0.000 2.454 87 L HA 0.617 5.234 4.340 0.462 0.000 0.256 87 L C 0.205 177.376 176.870 0.502 0.000 1.136 87 L CA -0.712 54.307 54.840 0.298 0.000 0.804 87 L CB 0.667 42.781 42.059 0.092 0.000 1.181 87 L HN 0.924 nan 8.230 nan 0.000 0.469 88 H N -2.460 116.912 119.070 0.505 0.000 2.906 88 H HA 0.329 5.161 4.556 0.460 0.000 0.337 88 H C 0.415 175.731 175.328 -0.020 0.000 1.257 88 H CA -1.047 55.012 56.048 0.018 0.000 1.192 88 H CB 0.539 29.962 29.762 -0.565 0.000 1.912 88 H HN 0.107 nan 8.280 nan 0.000 0.573 89 V N 0.627 120.629 119.914 0.146 0.000 2.453 89 V HA -0.232 4.165 4.120 0.462 0.000 0.252 89 V C 2.283 178.553 176.094 0.293 0.000 1.068 89 V CA 2.665 65.062 62.300 0.163 0.000 1.070 89 V CB -1.122 30.625 31.823 -0.127 0.000 0.664 89 V HN 1.024 nan 8.190 nan 0.000 0.461 90 G N -1.508 107.477 108.800 0.308 0.000 2.394 90 G HA2 -0.219 4.018 3.960 0.462 0.000 0.215 90 G HA3 -0.219 4.018 3.960 0.462 0.000 0.215 90 G C 1.319 176.284 174.900 0.109 0.000 1.165 90 G CA 0.622 45.826 45.100 0.173 0.000 0.784 90 G HN 0.596 nan 8.290 nan 0.000 0.535 91 H N -0.190 118.948 119.070 0.113 0.000 2.456 91 H HA -0.022 4.810 4.556 0.460 0.000 0.296 91 H C 2.472 177.899 175.328 0.165 0.000 1.079 91 H CA 1.022 57.135 56.048 0.107 0.000 1.322 91 H CB -0.374 29.410 29.762 0.037 0.000 1.388 91 H HN 0.277 nan 8.280 nan 0.000 0.538 92 L N 0.588 121.960 121.223 0.249 0.000 2.127 92 L HA -0.138 4.479 4.340 0.462 0.000 0.211 92 L C 2.256 179.160 176.870 0.056 0.000 1.089 92 L CA 0.995 55.941 54.840 0.177 0.000 0.757 92 L CB -0.710 41.520 42.059 0.285 0.000 0.899 92 L HN 0.073 nan 8.230 nan 0.000 0.434 93 L N -0.544 120.671 121.223 -0.013 0.000 2.017 93 L HA -0.141 4.476 4.340 0.462 0.000 0.208 93 L C 2.558 179.370 176.870 -0.096 0.000 1.073 93 L CA 2.049 56.753 54.840 -0.227 0.000 0.745 93 L CB -1.031 40.856 42.059 -0.286 0.000 0.894 93 L HN 0.321 nan 8.230 nan 0.000 0.432 94 A N -1.269 121.556 122.820 0.007 0.000 1.930 94 A HA -0.161 4.436 4.320 0.462 0.000 0.217 94 A C 2.317 179.945 177.584 0.074 0.000 1.175 94 A CA 1.543 53.592 52.037 0.020 0.000 0.627 94 A CB -0.755 18.232 19.000 -0.022 0.000 0.815 94 A HN 0.414 nan 8.150 nan 0.000 0.443 95 L N -0.631 120.659 121.223 0.112 0.000 2.046 95 L HA -0.137 4.480 4.340 0.462 0.000 0.208 95 L C 2.477 179.117 176.870 -0.383 0.000 1.077 95 L CA 1.340 56.105 54.840 -0.124 0.000 0.747 95 L CB -0.352 41.553 42.059 -0.256 0.000 0.896 95 L HN 0.422 nan 8.230 nan 0.000 0.432 96 L N -0.703 120.410 121.223 -0.183 0.000 2.083 96 L HA -0.167 4.450 4.340 0.462 0.000 0.209 96 L C 2.558 179.504 176.870 0.125 0.000 1.083 96 L CA 1.281 56.094 54.840 -0.044 0.000 0.752 96 L CB -0.923 41.068 42.059 -0.114 0.000 0.899 96 L HN 0.331 nan 8.230 nan 0.000 0.433 97 G N -0.167 108.688 108.800 0.092 0.000 2.422 97 G HA2 -0.214 4.024 3.960 0.462 0.000 0.218 97 G HA3 -0.214 4.024 3.960 0.462 0.000 0.218 97 G C 1.598 176.650 174.900 0.253 0.000 1.146 97 G CA 0.554 45.810 45.100 0.259 0.000 0.769 97 G HN 0.247 nan 8.290 nan 0.000 0.547 98 L N -0.704 120.573 121.223 0.090 0.000 2.056 98 L HA 0.034 4.651 4.340 0.462 0.000 0.207 98 L C 2.696 179.673 176.870 0.179 0.000 1.078 98 L CA 0.567 55.466 54.840 0.098 0.000 0.749 98 L CB -0.464 41.611 42.059 0.025 0.000 0.901 98 L HN 0.069 nan 8.230 nan 0.000 0.433 99 F N 0.230 120.214 119.950 0.057 0.000 2.126 99 F HA -0.218 4.589 4.527 0.467 0.000 0.299 99 F C 2.590 178.316 175.800 -0.123 0.000 1.096 99 F CA 1.304 59.191 58.000 -0.188 0.000 1.255 99 F CB -1.230 37.465 39.000 -0.507 0.000 0.997 99 F HN 0.121 nan 8.300 nan 0.000 0.479 100 H N -0.506 118.713 119.070 0.248 0.000 2.352 100 H HA -0.136 4.700 4.556 0.467 0.000 0.299 100 H C 2.271 177.671 175.328 0.118 0.000 1.097 100 H CA 1.775 57.917 56.048 0.156 0.000 1.311 100 H CB -0.430 29.354 29.762 0.036 0.000 1.377 100 H HN 0.162 nan 8.280 nan 0.000 0.504 101 L N -0.074 121.326 121.223 0.296 0.000 2.093 101 L HA -0.180 4.438 4.340 0.462 0.000 0.208 101 L C 2.613 179.671 176.870 0.314 0.000 1.085 101 L CA 1.220 56.253 54.840 0.322 0.000 0.755 101 L CB -0.362 41.872 42.059 0.291 0.000 0.904 101 L HN 0.366 nan 8.230 nan 0.000 0.435 102 Q N 0.476 120.400 119.800 0.208 0.000 2.079 102 Q HA -0.204 4.414 4.340 0.462 0.000 0.200 102 Q C 2.356 178.297 176.000 -0.099 0.000 0.974 102 Q CA 1.417 57.307 55.803 0.146 0.000 0.840 102 Q CB 0.106 28.971 28.738 0.211 0.000 0.898 102 Q HN 0.421 nan 8.270 nan 0.000 0.430 103 R N -0.202 120.052 120.500 -0.411 0.000 2.120 103 R HA -0.084 4.533 4.340 0.462 0.000 0.234 103 R C 2.012 178.239 176.300 -0.122 0.000 1.123 103 R CA 1.126 56.740 56.100 -0.811 0.000 0.975 103 R CB -0.268 29.630 30.300 -0.669 0.000 0.866 103 R HN 0.200 nan 8.270 nan 0.000 0.446 104 A N -0.094 122.756 122.820 0.050 0.000 2.235 104 A HA 0.218 4.815 4.320 0.462 0.000 0.208 104 A C 1.423 179.050 177.584 0.071 0.000 1.172 104 A CA 0.855 52.980 52.037 0.147 0.000 0.786 104 A CB -0.135 19.028 19.000 0.272 0.000 0.804 104 A HN 0.483 nan 8.150 nan 0.000 0.479 105 G N -1.861 106.977 108.800 0.062 0.000 2.184 105 G HA2 -0.168 4.069 3.960 0.462 0.000 0.206 105 G HA3 -0.168 4.069 3.960 0.462 0.000 0.206 105 G C 0.115 174.942 174.900 -0.123 0.000 0.995 105 G CA 0.105 45.191 45.100 -0.024 0.000 0.651 105 G HN 0.640 nan 8.290 nan 0.000 0.511 106 H N 0.698 119.873 119.070 0.174 0.000 2.505 106 H HA 0.340 5.171 4.556 0.458 0.000 0.355 106 H C 0.354 175.784 175.328 0.170 0.000 1.179 106 H CA -0.021 56.134 56.048 0.177 0.000 1.343 106 H CB 0.573 30.488 29.762 0.254 0.000 1.501 106 H HN 0.353 nan 8.280 nan 0.000 0.569 107 N N 0.725 119.584 118.700 0.264 0.000 2.455 107 N HA 0.302 5.319 4.740 0.462 0.000 0.280 107 N C -0.521 175.092 175.510 0.171 0.000 1.055 107 N CA -0.554 52.606 53.050 0.184 0.000 0.961 107 N CB 1.699 40.261 38.487 0.124 0.000 1.121 107 N HN 0.278 nan 8.380 nan 0.000 0.476 108 V N -0.099 119.885 119.914 0.118 0.000 2.823 108 V HA 0.661 5.058 4.120 0.462 0.000 0.312 108 V C -0.555 175.454 176.094 -0.142 0.000 1.072 108 V CA -0.873 61.457 62.300 0.049 0.000 0.937 108 V CB 1.696 33.581 31.823 0.104 0.000 1.013 108 V HN 0.517 nan 8.190 nan 0.000 0.430 109 I N 3.197 123.705 120.570 -0.104 0.000 2.436 109 I HA 0.732 5.179 4.170 0.462 0.000 0.289 109 I C 0.275 176.345 176.117 -0.077 0.000 1.010 109 I CA -0.830 60.369 61.300 -0.168 0.000 1.098 109 I CB 1.975 39.923 38.000 -0.087 0.000 1.266 109 I HN 0.923 nan 8.210 nan 0.000 0.434 110 A N 7.198 129.886 122.820 -0.220 0.000 2.253 110 A HA 0.592 5.189 4.320 0.462 0.000 0.316 110 A C -0.861 176.809 177.584 0.143 0.000 1.327 110 A CA -0.392 51.665 52.037 0.034 0.000 0.917 110 A CB 0.512 19.439 19.000 -0.122 0.000 1.162 110 A HN 0.595 nan 8.150 nan 0.000 0.535 111 L N 4.388 125.798 121.223 0.312 0.000 2.264 111 L HA 0.498 5.115 4.340 0.462 0.000 0.289 111 L C -0.398 176.627 176.870 0.258 0.000 1.044 111 L CA -0.015 54.982 54.840 0.262 0.000 0.807 111 L CB 1.441 43.700 42.059 0.334 0.000 1.192 111 L HN 0.395 nan 8.230 nan 0.000 0.425 112 V N 4.922 124.919 119.914 0.138 0.000 2.461 112 V HA 0.362 4.759 4.120 0.462 0.000 0.275 112 V C 1.106 177.227 176.094 0.045 0.000 1.047 112 V CA -0.113 62.248 62.300 0.102 0.000 0.955 112 V CB 1.111 32.957 31.823 0.039 0.000 0.988 112 V HN 0.931 nan 8.190 nan 0.000 0.471 113 G N 3.481 112.320 108.800 0.066 0.000 3.458 113 G HA2 0.311 4.548 3.960 0.462 0.000 0.256 113 G HA3 0.311 4.548 3.960 0.462 0.000 0.256 113 G C 1.123 176.015 174.900 -0.013 0.000 0.938 113 G CA 0.282 45.398 45.100 0.027 0.000 1.890 113 G HN 0.970 nan 8.290 nan 0.000 0.639 114 G N 0.901 109.669 108.800 -0.054 0.000 2.450 114 G HA2 -0.035 4.202 3.960 0.462 0.000 0.220 114 G HA3 -0.035 4.202 3.960 0.462 0.000 0.220 114 G C 1.689 176.542 174.900 -0.078 0.000 1.130 114 G CA 1.437 46.500 45.100 -0.061 0.000 0.760 114 G HN 0.656 nan 8.290 nan 0.000 0.557 115 A N 0.600 123.355 122.820 -0.108 0.000 1.887 115 A HA 0.112 4.709 4.320 0.462 0.000 0.212 115 A C 2.629 180.104 177.584 -0.182 0.000 1.198 115 A CA 2.149 54.093 52.037 -0.155 0.000 0.628 115 A CB -0.879 18.019 19.000 -0.170 0.000 0.847 115 A HN 0.416 nan 8.150 nan 0.000 0.449 116 T N -1.309 113.145 114.554 -0.168 0.000 2.833 116 T HA -0.002 4.625 4.350 0.462 0.000 0.269 116 T C 1.872 176.620 174.700 0.080 0.000 1.054 116 T CA 1.493 63.492 62.100 -0.168 0.000 1.135 116 T CB -0.572 68.142 68.868 -0.257 0.000 0.869 116 T HN 0.532 nan 8.240 nan 0.000 0.466 117 A N 1.840 124.702 122.820 0.071 0.000 2.125 117 A HA 0.008 4.606 4.320 0.462 0.000 0.219 117 A C 2.474 180.088 177.584 0.050 0.000 1.156 117 A CA 0.894 52.986 52.037 0.091 0.000 0.671 117 A CB -0.608 18.426 19.000 0.057 0.000 0.794 117 A HN 0.552 nan 8.150 nan 0.000 0.459 118 R N -1.382 119.121 120.500 0.003 0.000 2.189 118 R HA 0.038 4.656 4.340 0.462 0.000 0.218 118 R C 1.273 177.571 176.300 -0.002 0.000 1.074 118 R CA 0.734 56.823 56.100 -0.019 0.000 0.991 118 R CB -0.163 30.099 30.300 -0.063 0.000 0.883 118 R HN 0.380 nan 8.270 nan 0.000 0.457 119 L N -1.198 120.049 121.223 0.040 0.000 2.269 119 L HA 0.295 4.912 4.340 0.462 0.000 0.200 119 L C 0.665 177.608 176.870 0.122 0.000 1.069 119 L CA 1.327 56.216 54.840 0.081 0.000 0.804 119 L CB -0.108 42.021 42.059 0.116 0.000 0.987 119 L HN 0.314 nan 8.230 nan 0.000 0.468 120 G N 0.791 109.702 108.800 0.184 0.000 3.421 120 G HA2 -0.155 4.082 3.960 0.462 0.000 0.686 120 G HA3 -0.155 4.082 3.960 0.462 0.000 0.686 120 G C -0.708 174.019 174.900 -0.288 0.000 1.056 120 G CA -0.507 44.601 45.100 0.013 0.000 0.891 120 G HN 0.094 nan 8.290 nan 0.000 0.514 121 D N 3.432 123.418 120.400 -0.690 0.000 2.371 121 D HA 0.347 5.264 4.640 0.462 0.000 0.256 121 D C -0.303 175.699 176.300 -0.496 0.000 1.193 121 D CA -1.607 51.673 54.000 -1.199 0.000 0.881 121 D CB 1.466 41.709 40.800 -0.927 0.000 1.143 121 D HN 0.179 nan 8.370 nan 0.000 0.473 122 P HA 0.015 nan 4.420 nan 0.000 0.245 122 P C -0.063 177.151 177.300 -0.143 0.000 1.203 122 P CA -0.214 62.780 63.100 -0.176 0.000 0.792 122 P CB 0.292 31.934 31.700 -0.098 0.000 0.997 123 S N 0.740 116.331 115.700 -0.181 0.000 2.626 123 S HA 0.245 4.992 4.470 0.462 0.000 0.303 123 S C 1.670 176.214 174.600 -0.095 0.000 1.256 123 S CA 1.069 59.194 58.200 -0.125 0.000 1.069 123 S CB -0.859 62.260 63.200 -0.135 0.000 0.807 123 S HN 0.493 nan 8.310 nan 0.000 0.500 124 G N 3.337 112.096 108.800 -0.068 0.000 2.175 124 G HA2 -0.289 3.948 3.960 0.462 0.000 0.265 124 G HA3 -0.289 3.948 3.960 0.462 0.000 0.265 124 G C 0.056 174.928 174.900 -0.046 0.000 0.979 124 G CA 0.249 45.318 45.100 -0.053 0.000 0.663 124 G HN 0.667 nan 8.290 nan 0.000 0.533 125 R N -0.371 120.098 120.500 -0.051 0.000 2.474 125 R HA 0.573 5.190 4.340 0.462 0.000 0.295 125 R C 1.230 177.513 176.300 -0.029 0.000 0.980 125 R CA 0.052 56.128 56.100 -0.040 0.000 0.934 125 R CB 1.004 31.275 30.300 -0.048 0.000 1.101 125 R HN 0.149 nan 8.270 nan 0.000 0.469 126 T N 1.333 115.874 114.554 -0.022 0.000 2.901 126 T HA 0.024 4.651 4.350 0.462 0.000 0.252 126 T C 0.403 175.095 174.700 -0.013 0.000 1.035 126 T CA 0.893 62.984 62.100 -0.016 0.000 1.142 126 T CB 0.223 69.083 68.868 -0.013 0.000 0.869 126 T HN 0.327 nan 8.240 nan 0.000 0.442 127 K N 1.556 121.949 120.400 -0.013 0.000 2.156 127 K HA 0.430 5.027 4.320 0.462 0.000 0.250 127 K C -0.338 176.255 176.600 -0.011 0.000 0.955 127 K CA -0.543 55.739 56.287 -0.010 0.000 0.855 127 K CB 1.804 34.300 32.500 -0.007 0.000 1.101 127 K HN 0.165 nan 8.250 nan 0.000 0.434 128 E N 1.790 121.986 120.200 -0.007 0.000 2.392 128 E HA 0.004 4.631 4.350 0.462 0.000 0.264 128 E C -0.635 175.962 176.600 -0.006 0.000 1.024 128 E CA -0.192 56.204 56.400 -0.007 0.000 0.903 128 E CB 0.698 30.397 29.700 -0.002 0.000 0.963 128 E HN 0.255 nan 8.360 nan 0.000 0.432 129 R N 2.210 122.705 120.500 -0.008 0.000 2.641 129 R HA 0.046 4.663 4.340 0.462 0.000 0.269 129 R C -0.140 176.162 176.300 0.003 0.000 1.074 129 R CA -0.145 55.954 56.100 -0.002 0.000 1.133 129 R CB 0.334 30.632 30.300 -0.004 0.000 1.029 129 R HN 0.579 nan 8.270 nan 0.000 0.488 130 E N 1.525 121.730 120.200 0.008 0.000 2.376 130 E HA 0.233 4.860 4.350 0.462 0.000 0.266 130 E C -0.610 175.994 176.600 0.007 0.000 1.009 130 E CA -0.578 55.827 56.400 0.007 0.000 0.902 130 E CB 0.727 30.433 29.700 0.011 0.000 0.972 130 E HN 0.554 nan 8.360 nan 0.000 0.439 131 A N 4.692 127.513 122.820 0.003 0.000 2.511 131 A HA 0.193 4.790 4.320 0.462 0.000 0.242 131 A C -0.153 177.432 177.584 0.001 0.000 1.069 131 A CA -0.238 51.799 52.037 0.000 0.000 0.763 131 A CB 0.077 19.074 19.000 -0.005 0.000 1.001 131 A HN 0.679 nan 8.150 nan 0.000 0.498 132 L N 2.222 123.445 121.223 0.001 0.000 2.307 132 L HA 0.322 4.939 4.340 0.462 0.000 0.284 132 L C -0.198 176.668 176.870 -0.007 0.000 1.023 132 L CA -0.760 54.080 54.840 0.001 0.000 0.810 132 L CB 1.538 43.601 42.059 0.007 0.000 1.231 132 L HN 0.729 nan 8.230 nan 0.000 0.423 133 E N 0.656 120.851 120.200 -0.009 0.000 2.414 133 E HA -0.042 4.585 4.350 0.462 0.000 0.263 133 E C 1.017 177.607 176.600 -0.017 0.000 1.000 133 E CA 0.157 56.549 56.400 -0.014 0.000 0.914 133 E CB 0.844 30.537 29.700 -0.013 0.000 0.948 133 E HN 0.550 nan 8.360 nan 0.000 0.444 134 T N 1.817 116.358 114.554 -0.022 0.000 2.737 134 T HA -0.301 4.326 4.350 0.462 0.000 0.269 134 T C 1.573 176.258 174.700 -0.024 0.000 1.040 134 T CA 2.021 64.104 62.100 -0.028 0.000 1.142 134 T CB -0.055 68.792 68.868 -0.035 0.000 0.861 134 T HN 0.624 nan 8.240 nan 0.000 0.456 135 E N -0.348 119.839 120.200 -0.021 0.000 2.077 135 E HA -0.220 4.407 4.350 0.462 0.000 0.193 135 E C 2.474 179.063 176.600 -0.017 0.000 0.989 135 E CA 1.104 57.493 56.400 -0.019 0.000 0.800 135 E CB -0.175 29.515 29.700 -0.016 0.000 0.746 135 E HN 0.300 nan 8.360 nan 0.000 0.452 136 R N 0.458 120.948 120.500 -0.016 0.000 2.092 136 R HA -0.057 4.560 4.340 0.462 0.000 0.231 136 R C 2.211 178.503 176.300 -0.015 0.000 1.119 136 R CA 1.283 57.374 56.100 -0.016 0.000 0.970 136 R CB -0.791 29.501 30.300 -0.013 0.000 0.864 136 R HN 0.124 nan 8.270 nan 0.000 0.440 137 V N 1.243 121.149 119.914 -0.014 0.000 2.343 137 V HA -0.223 4.174 4.120 0.462 0.000 0.247 137 V C 2.313 178.397 176.094 -0.016 0.000 1.051 137 V CA 2.166 64.459 62.300 -0.012 0.000 1.036 137 V CB -0.447 31.367 31.823 -0.014 0.000 0.654 137 V HN 0.349 nan 8.190 nan 0.000 0.451 138 R N 0.007 120.494 120.500 -0.021 0.000 2.115 138 R HA -0.012 4.605 4.340 0.462 0.000 0.226 138 R C 2.386 178.675 176.300 -0.018 0.000 1.100 138 R CA 1.273 57.359 56.100 -0.023 0.000 0.980 138 R CB -0.489 29.797 30.300 -0.025 0.000 0.875 138 R HN 0.533 nan 8.270 nan 0.000 0.445 139 A N 1.865 124.675 122.820 -0.017 0.000 1.898 139 A HA -0.153 4.444 4.320 0.462 0.000 0.216 139 A C 1.734 179.308 177.584 -0.017 0.000 1.181 139 A CA 1.263 53.290 52.037 -0.016 0.000 0.620 139 A CB -0.352 18.637 19.000 -0.018 0.000 0.819 139 A HN 0.213 nan 8.150 nan 0.000 0.442 140 N N 0.713 119.403 118.700 -0.017 0.000 2.166 140 N HA -0.110 4.907 4.740 0.462 0.000 0.186 140 N C 1.840 177.344 175.510 -0.011 0.000 1.019 140 N CA 1.568 54.608 53.050 -0.017 0.000 0.856 140 N CB -0.607 37.875 38.487 -0.009 0.000 0.993 140 N HN 0.468 nan 8.380 nan 0.000 0.426 141 A N 1.471 124.285 122.820 -0.010 0.000 1.902 141 A HA -0.118 4.479 4.320 0.462 0.000 0.217 141 A C 2.251 179.831 177.584 -0.007 0.000 1.181 141 A CA 1.201 53.233 52.037 -0.009 0.000 0.623 141 A CB -0.391 18.598 19.000 -0.018 0.000 0.818 141 A HN 0.231 nan 8.150 nan 0.000 0.443 142 R N -0.663 119.832 120.500 -0.007 0.000 2.081 142 R HA -0.062 4.555 4.340 0.462 0.000 0.235 142 R C 2.481 178.782 176.300 0.002 0.000 1.131 142 R CA 1.178 57.278 56.100 -0.001 0.000 0.960 142 R CB -0.446 29.853 30.300 -0.002 0.000 0.856 142 R HN 0.516 nan 8.270 nan 0.000 0.436 143 A N 0.951 123.768 122.820 -0.004 0.000 1.930 143 A HA -0.129 4.469 4.320 0.462 0.000 0.217 143 A C 2.055 179.637 177.584 -0.003 0.000 1.175 143 A CA 1.022 53.056 52.037 -0.004 0.000 0.627 143 A CB -0.333 18.658 19.000 -0.015 0.000 0.815 143 A HN 0.126 nan 8.150 nan 0.000 0.443 144 L N -0.448 120.769 121.223 -0.010 0.000 2.056 144 L HA -0.090 4.527 4.340 0.462 0.000 0.207 144 L C 2.563 179.421 176.870 -0.020 0.000 1.078 144 L CA 1.989 56.815 54.840 -0.024 0.000 0.749 144 L CB -0.523 41.520 42.059 -0.027 0.000 0.901 144 L HN 0.479 nan 8.230 nan 0.000 0.433 145 R N -0.996 119.505 120.500 0.002 0.000 2.091 145 R HA -0.192 4.425 4.340 0.462 0.000 0.238 145 R C 2.120 178.443 176.300 0.038 0.000 1.136 145 R CA 1.491 57.605 56.100 0.023 0.000 0.959 145 R CB -0.215 30.102 30.300 0.028 0.000 0.856 145 R HN 0.200 nan 8.270 nan 0.000 0.437 146 L N 0.030 121.271 121.223 0.029 0.000 2.093 146 L HA 0.000 4.617 4.340 0.462 0.000 0.208 146 L C 2.419 179.310 176.870 0.035 0.000 1.085 146 L CA 2.072 56.934 54.840 0.037 0.000 0.755 146 L CB -1.200 40.877 42.059 0.030 0.000 0.904 146 L HN 0.388 nan 8.230 nan 0.000 0.435 147 G N -1.005 107.806 108.800 0.019 0.000 2.418 147 G HA2 -0.199 4.038 3.960 0.462 0.000 0.217 147 G HA3 -0.199 4.038 3.960 0.462 0.000 0.217 147 G C 1.702 176.602 174.900 0.000 0.000 1.158 147 G CA 0.678 45.786 45.100 0.012 0.000 0.771 147 G HN 0.340 nan 8.290 nan 0.000 0.545 148 L N 0.098 121.314 121.223 -0.011 0.000 2.056 148 L HA -0.009 4.608 4.340 0.462 0.000 0.207 148 L C 2.894 179.816 176.870 0.087 0.000 1.078 148 L CA 1.184 56.032 54.840 0.014 0.000 0.749 148 L CB -0.361 41.711 42.059 0.023 0.000 0.901 148 L HN 0.270 nan 8.230 nan 0.000 0.433 149 E N 0.184 120.450 120.200 0.109 0.000 2.106 149 E HA -0.199 4.429 4.350 0.462 0.000 0.192 149 E C 2.321 178.944 176.600 0.039 0.000 0.984 149 E CA 1.059 57.520 56.400 0.101 0.000 0.806 149 E CB -0.200 29.568 29.700 0.114 0.000 0.750 149 E HN 0.501 nan 8.360 nan 0.000 0.458 150 A N 1.379 124.224 122.820 0.042 0.000 1.902 150 A HA -0.163 4.434 4.320 0.462 0.000 0.217 150 A C 2.209 179.814 177.584 0.035 0.000 1.181 150 A CA 1.061 53.122 52.037 0.041 0.000 0.623 150 A CB -0.622 18.407 19.000 0.050 0.000 0.818 150 A HN 0.118 nan 8.150 nan 0.000 0.443 151 L N -0.826 120.417 121.223 0.035 0.000 2.017 151 L HA -0.196 4.421 4.340 0.462 0.000 0.208 151 L C 3.109 180.014 176.870 0.057 0.000 1.073 151 L CA 1.157 56.042 54.840 0.074 0.000 0.745 151 L CB -0.554 41.569 42.059 0.108 0.000 0.894 151 L HN 0.428 nan 8.230 nan 0.000 0.432 152 A N -0.143 122.641 122.820 -0.060 0.000 1.972 152 A HA -0.170 4.427 4.320 0.462 0.000 0.219 152 A C 2.497 180.010 177.584 -0.119 0.000 1.169 152 A CA 1.705 53.575 52.037 -0.279 0.000 0.635 152 A CB -0.641 17.836 19.000 -0.871 0.000 0.810 152 A HN 0.429 nan 8.150 nan 0.000 0.446 153 A N 0.359 123.154 122.820 -0.042 0.000 1.873 153 A HA -0.184 4.413 4.320 0.462 0.000 0.215 153 A C 1.943 179.541 177.584 0.022 0.000 1.186 153 A CA 1.775 53.813 52.037 0.002 0.000 0.616 153 A CB -0.607 18.407 19.000 0.022 0.000 0.823 153 A HN 0.524 nan 8.150 nan 0.000 0.442 154 N N -0.716 118.015 118.700 0.052 0.000 2.120 154 N HA -0.172 4.845 4.740 0.462 0.000 0.188 154 N C 1.688 177.310 175.510 0.188 0.000 1.024 154 N CA 1.509 54.630 53.050 0.119 0.000 0.852 154 N CB -0.787 37.792 38.487 0.153 0.000 1.003 154 N HN 0.777 nan 8.380 nan 0.000 0.424 155 H N 0.658 119.684 119.070 -0.074 0.000 2.265 155 H HA -0.199 4.618 4.556 0.435 0.000 0.295 155 H C 1.930 177.295 175.328 0.063 0.000 1.084 155 H CA 2.194 58.111 56.048 -0.220 0.000 1.261 155 H CB 0.159 29.303 29.762 -1.030 0.000 1.360 155 H HN 0.143 nan 8.280 nan 0.000 0.487 156 Q N 0.037 119.792 119.800 -0.075 0.000 2.135 156 Q HA -0.161 4.456 4.340 0.462 0.000 0.204 156 Q C 2.285 178.200 176.000 -0.141 0.000 0.981 156 Q CA 1.824 57.584 55.803 -0.071 0.000 0.856 156 Q CB 0.080 28.814 28.738 -0.007 0.000 0.902 156 Q HN 0.475 nan 8.270 nan 0.000 0.425 157 Q N -1.277 118.485 119.800 -0.064 0.000 2.302 157 Q HA 0.059 4.676 4.340 0.462 0.000 0.202 157 Q C 1.012 176.946 176.000 -0.110 0.000 0.936 157 Q CA 0.610 56.362 55.803 -0.085 0.000 0.886 157 Q CB 0.439 29.149 28.738 -0.046 0.000 0.986 157 Q HN 0.319 nan 8.270 nan 0.000 0.487 158 L N -1.697 119.476 121.223 -0.082 0.000 2.731 158 L HA 0.197 4.814 4.340 0.462 0.000 0.240 158 L C 0.251 176.733 176.870 -0.647 0.000 1.120 158 L CA 0.509 55.155 54.840 -0.324 0.000 0.913 158 L CB 0.089 41.932 42.059 -0.360 0.000 1.213 158 L HN 0.018 nan 8.230 nan 0.000 0.515 159 F N -1.088 118.785 119.950 -0.128 0.000 2.835 159 F HA 0.296 5.015 4.527 0.319 0.000 0.342 159 F C 1.039 176.759 175.800 -0.133 0.000 1.202 159 F CA -0.527 57.388 58.000 -0.142 0.000 1.240 159 F CB -0.169 38.697 39.000 -0.224 0.000 1.005 159 F HN -0.273 nan 8.300 nan 0.000 0.507 160 T N 1.284 115.772 114.554 -0.110 0.000 2.903 160 T HA 0.107 4.734 4.350 0.462 0.000 0.314 160 T C 0.709 175.349 174.700 -0.100 0.000 1.078 160 T CA 0.503 62.439 62.100 -0.274 0.000 1.114 160 T CB 0.581 69.224 68.868 -0.374 0.000 0.987 160 T HN 0.437 nan 8.240 nan 0.000 0.548 161 D N -1.084 119.262 120.400 -0.089 0.000 2.602 161 D HA 0.221 5.138 4.640 0.462 0.000 0.265 161 D C 1.210 177.485 176.300 -0.043 0.000 1.454 161 D CA 0.168 54.173 54.000 0.010 0.000 0.795 161 D CB -0.512 40.376 40.800 0.147 0.000 1.140 161 D HN 0.800 nan 8.370 nan 0.000 0.486 162 G N 0.915 109.616 108.800 -0.166 0.000 2.189 162 G HA2 -0.387 3.850 3.960 0.462 0.000 0.267 162 G HA3 -0.387 3.850 3.960 0.462 0.000 0.267 162 G C 0.409 175.238 174.900 -0.119 0.000 0.975 162 G CA 0.457 45.465 45.100 -0.154 0.000 0.644 162 G HN 0.511 nan 8.290 nan 0.000 0.537 163 R N 0.228 120.693 120.500 -0.058 0.000 2.637 163 R HA 0.536 5.153 4.340 0.462 0.000 0.269 163 R C 0.415 176.697 176.300 -0.029 0.000 1.089 163 R CA 0.233 56.366 56.100 0.054 0.000 1.177 163 R CB 0.723 31.180 30.300 0.263 0.000 1.091 163 R HN 0.165 nan 8.270 nan 0.000 0.540 164 S N 1.261 117.004 115.700 0.071 0.000 2.411 164 S HA 0.196 4.943 4.470 0.462 0.000 0.294 164 S C -0.842 173.921 174.600 0.271 0.000 1.115 164 S CA -0.723 57.513 58.200 0.060 0.000 1.071 164 S CB 0.172 63.397 63.200 0.042 0.000 0.967 164 S HN 0.280 nan 8.310 nan 0.000 0.488 165 W N 3.042 124.347 121.300 0.007 0.000 2.283 165 W HA 0.579 5.493 4.660 0.423 0.000 0.341 165 W C 1.024 177.581 176.519 0.062 0.000 1.206 165 W CA -1.396 55.974 57.345 0.042 0.000 1.294 165 W CB -0.048 29.439 29.460 0.045 0.000 1.154 165 W HN 0.755 nan 8.180 nan 0.000 0.613 166 G N 0.750 109.741 108.800 0.318 0.000 2.535 166 G HA2 0.419 4.656 3.960 0.462 0.000 0.282 166 G HA3 0.419 4.656 3.960 0.462 0.000 0.282 166 G C -0.309 174.755 174.900 0.272 0.000 1.350 166 G CA -0.554 44.683 45.100 0.228 0.000 1.039 166 G HN 0.430 nan 8.290 nan 0.000 0.509 167 S N -1.786 114.047 115.700 0.221 0.000 2.672 167 S HA 0.644 5.391 4.470 0.462 0.000 0.276 167 S C -0.999 173.777 174.600 0.294 0.000 1.207 167 S CA -0.587 57.756 58.200 0.237 0.000 1.002 167 S CB 1.556 64.849 63.200 0.154 0.000 0.998 167 S HN 0.602 nan 8.310 nan 0.000 0.542 168 F N 0.818 120.868 119.950 0.166 0.000 2.499 168 F HA 0.570 5.376 4.527 0.465 0.000 0.333 168 F C -0.764 175.106 175.800 0.118 0.000 1.138 168 F CA -0.104 57.998 58.000 0.170 0.000 0.945 168 F CB 1.714 40.862 39.000 0.247 0.000 1.181 168 F HN 0.706 nan 8.300 nan 0.000 0.435 169 T N 5.539 119.903 114.554 -0.316 0.000 2.861 169 T HA 0.542 5.169 4.350 0.462 0.000 0.287 169 T C -1.147 173.390 174.700 -0.272 0.000 1.003 169 T CA -0.639 61.365 62.100 -0.161 0.000 0.977 169 T CB 1.881 70.666 68.868 -0.138 0.000 0.996 169 T HN 0.297 nan 8.240 nan 0.000 0.448 170 V N 4.579 124.458 119.914 -0.058 0.000 2.370 170 V HA 0.531 4.928 4.120 0.462 0.000 0.283 170 V C -0.251 175.858 176.094 0.025 0.000 1.023 170 V CA -0.559 61.734 62.300 -0.012 0.000 0.857 170 V CB 0.933 32.813 31.823 0.095 0.000 0.985 170 V HN 0.693 nan 8.190 nan 0.000 0.443 171 L N 3.380 124.628 121.223 0.041 0.000 2.256 171 L HA 0.738 5.355 4.340 0.462 0.000 0.261 171 L C -0.837 176.055 176.870 0.037 0.000 1.022 171 L CA -0.739 54.154 54.840 0.087 0.000 0.828 171 L CB 2.246 44.422 42.059 0.195 0.000 1.374 171 L HN 0.493 nan 8.230 nan 0.000 0.436 172 D N -0.100 120.271 120.400 -0.050 0.000 2.696 172 D HA 0.134 5.051 4.640 0.462 0.000 0.251 172 D C 0.123 176.102 176.300 -0.535 0.000 1.188 172 D CA -0.433 53.463 54.000 -0.173 0.000 0.876 172 D CB 1.470 42.202 40.800 -0.115 0.000 1.334 172 D HN 0.548 nan 8.370 nan 0.000 0.540 173 N N 1.466 119.764 118.700 -0.671 0.000 2.520 173 N HA -0.184 4.833 4.740 0.462 0.000 0.185 173 N C 1.238 176.073 175.510 -1.124 0.000 1.068 173 N CA 1.046 53.208 53.050 -1.480 0.000 0.911 173 N CB -0.367 37.694 38.487 -0.710 0.000 0.961 173 N HN 0.245 nan 8.380 nan 0.000 0.446 174 S N -0.829 114.564 115.700 -0.511 0.000 2.474 174 S HA 0.107 4.854 4.470 0.462 0.000 0.235 174 S C 1.981 176.404 174.600 -0.296 0.000 0.997 174 S CA 0.441 58.471 58.200 -0.283 0.000 0.949 174 S CB -0.521 62.584 63.200 -0.159 0.000 0.766 174 S HN 0.497 nan 8.310 nan 0.000 0.517 175 A N 1.769 124.359 122.820 -0.383 0.000 1.902 175 A HA -0.024 4.573 4.320 0.462 0.000 0.217 175 A C 1.988 179.540 177.584 -0.052 0.000 1.181 175 A CA 1.375 53.325 52.037 -0.146 0.000 0.623 175 A CB -1.181 17.811 19.000 -0.012 0.000 0.818 175 A HN 1.004 nan 8.150 nan 0.000 0.443 176 W N -3.629 117.529 121.300 -0.237 0.000 2.812 176 W HA 0.244 5.180 4.660 0.460 0.000 0.263 176 W C 1.417 177.785 176.519 -0.250 0.000 1.284 176 W CA 0.263 57.425 57.345 -0.304 0.000 1.430 176 W CB -0.511 28.548 29.460 -0.668 0.000 1.088 176 W HN 0.186 nan 8.180 nan 0.000 0.623 177 Y N 1.690 121.896 120.300 -0.155 0.000 2.395 177 Y HA -0.047 4.780 4.550 0.461 0.000 0.293 177 Y C 2.416 178.247 175.900 -0.116 0.000 1.123 177 Y CA 1.388 59.415 58.100 -0.122 0.000 1.227 177 Y CB -0.888 37.426 38.460 -0.244 0.000 1.012 177 Y HN 0.120 nan 8.280 nan 0.000 0.552 178 Q N 0.024 119.835 119.800 0.019 0.000 2.500 178 Q HA -0.115 4.502 4.340 0.462 0.000 0.213 178 Q C 1.195 177.180 176.000 -0.026 0.000 0.974 178 Q CA 0.970 56.759 55.803 -0.023 0.000 0.918 178 Q CB 0.069 28.790 28.738 -0.028 0.000 0.980 178 Q HN 0.437 nan 8.270 nan 0.000 0.505 179 K N -0.696 119.722 120.400 0.029 0.000 2.374 179 K HA 0.123 4.721 4.320 0.462 0.000 0.202 179 K C -0.043 176.609 176.600 0.087 0.000 1.040 179 K CA -0.051 56.273 56.287 0.061 0.000 1.085 179 K CB 0.836 33.412 32.500 0.127 0.000 0.873 179 K HN -0.025 nan 8.250 nan 0.000 0.539 180 Q N 1.381 121.223 119.800 0.070 0.000 2.322 180 Q HA 0.160 4.777 4.340 0.462 0.000 0.256 180 Q C -0.894 175.112 176.000 0.010 0.000 0.960 180 Q CA 0.003 55.885 55.803 0.132 0.000 0.934 180 Q CB 0.852 29.708 28.738 0.196 0.000 1.200 180 Q HN 0.220 nan 8.270 nan 0.000 0.435 181 H N 1.624 120.760 119.070 0.110 0.000 2.511 181 H HA 0.124 4.957 4.556 0.462 0.000 0.346 181 H C 1.398 176.776 175.328 0.084 0.000 1.128 181 H CA -0.370 55.721 56.048 0.072 0.000 1.342 181 H CB 1.351 31.154 29.762 0.069 0.000 1.470 181 H HN 0.555 nan 8.280 nan 0.000 0.546 182 L N 1.791 123.093 121.223 0.132 0.000 1.965 182 L HA -0.296 4.322 4.340 0.462 0.000 0.226 182 L C 1.609 178.575 176.870 0.159 0.000 1.083 182 L CA 1.841 56.727 54.840 0.077 0.000 0.790 182 L CB -0.307 41.764 42.059 0.021 0.000 0.898 182 L HN 0.486 nan 8.230 nan 0.000 0.439 183 V N -0.420 119.578 119.914 0.140 0.000 2.515 183 V HA -0.251 4.146 4.120 0.462 0.000 0.250 183 V C 2.129 178.312 176.094 0.147 0.000 1.058 183 V CA 1.739 64.115 62.300 0.126 0.000 1.064 183 V CB -0.699 31.172 31.823 0.080 0.000 0.675 183 V HN 0.491 nan 8.190 nan 0.000 0.461 184 D N -0.169 120.335 120.400 0.174 0.000 2.117 184 D HA -0.186 4.731 4.640 0.462 0.000 0.197 184 D C 1.924 178.344 176.300 0.199 0.000 0.987 184 D CA 1.402 55.502 54.000 0.167 0.000 0.829 184 D CB -0.238 40.675 40.800 0.188 0.000 0.961 184 D HN 0.473 nan 8.370 nan 0.000 0.460 185 F N 1.379 121.388 119.950 0.098 0.000 2.102 185 F HA -0.116 4.688 4.527 0.461 0.000 0.298 185 F C 2.241 178.106 175.800 0.108 0.000 1.105 185 F CA 1.088 59.136 58.000 0.080 0.000 1.239 185 F CB -0.273 38.761 39.000 0.056 0.000 0.991 185 F HN -0.145 nan 8.300 nan 0.000 0.474 186 L N -0.195 121.198 121.223 0.284 0.000 2.131 186 L HA -0.173 4.444 4.340 0.462 0.000 0.210 186 L C 2.663 179.575 176.870 0.070 0.000 1.092 186 L CA 1.057 56.009 54.840 0.188 0.000 0.759 186 L CB -0.997 41.192 42.059 0.216 0.000 0.903 186 L HN 0.263 nan 8.230 nan 0.000 0.435 187 A N -0.392 122.467 122.820 0.065 0.000 1.970 187 A HA 0.038 4.635 4.320 0.462 0.000 0.216 187 A C 2.466 180.059 177.584 0.015 0.000 1.170 187 A CA 1.297 53.357 52.037 0.038 0.000 0.645 187 A CB -0.397 18.632 19.000 0.049 0.000 0.816 187 A HN 0.359 nan 8.150 nan 0.000 0.447 188 A N -0.346 122.475 122.820 0.002 0.000 1.855 188 A HA 0.146 4.743 4.320 0.462 0.000 0.213 188 A C 2.054 179.659 177.584 0.035 0.000 1.195 188 A CA 1.977 54.023 52.037 0.016 0.000 0.610 188 A CB -0.716 18.300 19.000 0.027 0.000 0.837 188 A HN 1.151 nan 8.150 nan 0.000 0.444 189 V N -3.492 116.374 119.914 -0.080 0.000 3.605 189 V HA 0.378 4.775 4.120 0.462 0.000 0.284 189 V C 1.923 178.088 176.094 0.117 0.000 1.386 189 V CA 0.946 63.288 62.300 0.071 0.000 1.053 189 V CB -0.479 31.321 31.823 -0.039 0.000 0.857 189 V HN 0.362 nan 8.190 nan 0.000 0.436 190 G N 1.719 110.539 108.800 0.033 0.000 2.442 190 G HA2 -0.133 4.104 3.960 0.462 0.000 0.219 190 G HA3 -0.133 4.104 3.960 0.462 0.000 0.219 190 G C 1.449 176.407 174.900 0.096 0.000 1.141 190 G CA 0.997 46.172 45.100 0.126 0.000 0.763 190 G HN 0.796 nan 8.290 nan 0.000 0.554 191 G N -0.931 107.837 108.800 -0.054 0.000 2.598 191 G HA2 -0.073 4.164 3.960 0.462 0.000 0.215 191 G HA3 -0.073 4.164 3.960 0.462 0.000 0.215 191 G C 1.345 176.101 174.900 -0.241 0.000 1.131 191 G CA 0.436 45.439 45.100 -0.162 0.000 0.785 191 G HN 0.543 nan 8.290 nan 0.000 0.539 192 H N -0.908 118.162 119.070 0.000 0.000 2.539 192 H HA 0.251 5.084 4.556 0.462 0.000 0.269 192 H C -0.397 174.770 175.328 -0.269 0.000 0.980 192 H CA -0.114 55.865 56.048 -0.114 0.000 1.152 192 H CB 0.178 29.882 29.762 -0.096 0.000 1.407 192 H HN 0.258 nan 8.280 nan 0.000 0.564 193 F N 0.984 120.989 119.950 0.092 0.000 2.469 193 F HA 0.400 5.203 4.527 0.461 0.000 0.332 193 F C 0.626 176.442 175.800 0.025 0.000 1.103 193 F CA -0.997 57.019 58.000 0.027 0.000 0.979 193 F CB 1.489 40.436 39.000 -0.089 0.000 1.137 193 F HN -0.305 nan 8.300 nan 0.000 0.463 194 R N 3.699 124.319 120.500 0.201 0.000 2.294 194 R HA 0.312 4.929 4.340 0.462 0.000 0.319 194 R C 0.777 177.168 176.300 0.152 0.000 0.984 194 R CA -0.537 55.644 56.100 0.134 0.000 0.861 194 R CB 1.405 31.758 30.300 0.088 0.000 1.104 194 R HN 0.716 nan 8.270 nan 0.000 0.451 195 M N 1.519 121.206 119.600 0.144 0.000 2.149 195 M HA -0.096 4.661 4.480 0.462 0.000 0.261 195 M C 1.956 178.342 176.300 0.144 0.000 1.064 195 M CA 1.888 57.292 55.300 0.173 0.000 1.102 195 M CB -1.064 31.609 32.600 0.122 0.000 1.369 195 M HN 0.814 nan 8.290 nan 0.000 0.408 196 G N -0.286 108.572 108.800 0.096 0.000 2.440 196 G HA2 -0.224 4.013 3.960 0.462 0.000 0.218 196 G HA3 -0.224 4.013 3.960 0.462 0.000 0.218 196 G C 1.535 176.482 174.900 0.079 0.000 1.154 196 G CA 1.684 46.829 45.100 0.075 0.000 0.767 196 G HN 0.436 nan 8.290 nan 0.000 0.552 197 T N 1.114 115.718 114.554 0.083 0.000 2.812 197 T HA -0.012 4.615 4.350 0.462 0.000 0.264 197 T C 2.318 177.058 174.700 0.067 0.000 1.042 197 T CA 0.695 62.835 62.100 0.067 0.000 1.140 197 T CB -0.168 68.740 68.868 0.068 0.000 0.870 197 T HN 0.020 nan 8.240 nan 0.000 0.445 198 L N 0.913 122.192 121.223 0.093 0.000 2.012 198 L HA -0.007 4.610 4.340 0.462 0.000 0.210 198 L C 2.191 179.164 176.870 0.172 0.000 1.073 198 L CA 1.374 56.243 54.840 0.048 0.000 0.748 198 L CB -1.214 40.869 42.059 0.040 0.000 0.891 198 L HN 0.211 nan 8.230 nan 0.000 0.431 199 L N -0.783 120.599 121.223 0.264 0.000 2.275 199 L HA -0.099 4.518 4.340 0.462 0.000 0.215 199 L C 2.485 179.425 176.870 0.116 0.000 1.119 199 L CA 1.752 56.727 54.840 0.224 0.000 0.790 199 L CB -1.265 40.872 42.059 0.130 0.000 0.919 199 L HN 0.507 nan 8.230 nan 0.000 0.443 200 S N -1.984 113.764 115.700 0.080 0.000 2.535 200 S HA 0.093 4.840 4.470 0.462 0.000 0.214 200 S C 0.990 175.605 174.600 0.025 0.000 0.980 200 S CA -0.517 57.710 58.200 0.046 0.000 0.907 200 S CB 0.073 63.295 63.200 0.038 0.000 0.790 200 S HN 0.120 nan 8.310 nan 0.000 0.510 201 R N 2.155 122.665 120.500 0.016 0.000 2.585 201 R HA 0.130 4.747 4.340 0.462 0.000 0.275 201 R C 1.068 177.360 176.300 -0.014 0.000 1.018 201 R CA 0.238 56.328 56.100 -0.017 0.000 1.072 201 R CB 0.161 30.434 30.300 -0.045 0.000 0.953 201 R HN 0.459 nan 8.270 nan 0.000 0.419 202 Q N 1.240 121.024 119.800 -0.027 0.000 2.084 202 Q HA -0.150 4.467 4.340 0.462 0.000 0.202 202 Q C 1.768 177.750 176.000 -0.031 0.000 0.978 202 Q CA 2.142 57.931 55.803 -0.024 0.000 0.844 202 Q CB -0.445 28.275 28.738 -0.031 0.000 0.898 202 Q HN 0.790 nan 8.270 nan 0.000 0.426 203 S N -0.503 115.168 115.700 -0.049 0.000 2.440 203 S HA -0.099 4.649 4.470 0.462 0.000 0.238 203 S C 1.830 176.404 174.600 -0.043 0.000 1.010 203 S CA 1.046 59.212 58.200 -0.056 0.000 0.972 203 S CB -0.394 62.760 63.200 -0.077 0.000 0.774 203 S HN 0.197 nan 8.310 nan 0.000 0.501 204 V N 0.858 120.758 119.914 -0.023 0.000 3.660 204 V HA 0.101 4.498 4.120 0.462 0.000 0.276 204 V C 2.118 178.225 176.094 0.021 0.000 1.317 204 V CA 0.401 62.703 62.300 0.003 0.000 1.097 204 V CB 0.087 31.928 31.823 0.030 0.000 0.863 204 V HN 0.366 nan 8.190 nan 0.000 0.438 205 Q N -0.100 119.706 119.800 0.010 0.000 2.124 205 Q HA -0.138 4.479 4.340 0.462 0.000 0.202 205 Q C 2.175 178.179 176.000 0.006 0.000 0.977 205 Q CA 1.565 57.375 55.803 0.012 0.000 0.850 205 Q CB -0.407 28.335 28.738 0.006 0.000 0.901 205 Q HN 0.509 nan 8.270 nan 0.000 0.429 206 L N 0.220 121.441 121.223 -0.004 0.000 2.079 206 L HA -0.222 4.395 4.340 0.462 0.000 0.210 206 L C 2.521 179.388 176.870 -0.004 0.000 1.081 206 L CA 1.264 56.099 54.840 -0.008 0.000 0.752 206 L CB -0.170 41.879 42.059 -0.017 0.000 0.896 206 L HN 0.163 nan 8.230 nan 0.000 0.433 207 R N -0.959 119.541 120.500 0.000 0.000 2.105 207 R HA 0.014 4.631 4.340 0.462 0.000 0.214 207 R C 2.065 178.374 176.300 0.015 0.000 1.091 207 R CA 0.605 56.708 56.100 0.005 0.000 1.007 207 R CB -0.840 29.463 30.300 0.006 0.000 0.912 207 R HN 0.198 nan 8.270 nan 0.000 0.450 208 L N 1.864 123.104 121.223 0.029 0.000 2.042 208 L HA -0.124 4.493 4.340 0.462 0.000 0.210 208 L C 1.350 178.226 176.870 0.010 0.000 1.076 208 L CA 1.922 56.780 54.840 0.031 0.000 0.749 208 L CB -0.134 41.957 42.059 0.052 0.000 0.893 208 L HN -0.088 nan 8.230 nan 0.000 0.432 209 K N 0.246 120.651 120.400 0.008 0.000 2.417 209 K HA 0.218 4.815 4.320 0.462 0.000 0.196 209 K C 0.729 177.328 176.600 -0.001 0.000 1.023 209 K CA 0.483 56.771 56.287 0.002 0.000 1.122 209 K CB -0.493 32.008 32.500 0.003 0.000 0.850 209 K HN 0.546 nan 8.250 nan 0.000 0.521 210 S N 0.601 116.300 115.700 -0.001 0.000 2.593 210 S HA 0.211 4.958 4.470 0.462 0.000 0.269 210 S C -1.796 172.802 174.600 -0.005 0.000 1.334 210 S CA -0.960 57.238 58.200 -0.003 0.000 1.015 210 S CB 1.130 64.328 63.200 -0.003 0.000 0.912 210 S HN -0.166 nan 8.310 nan 0.000 0.541 211 P HA -0.113 nan 4.420 nan 0.000 0.218 211 P C 1.270 178.566 177.300 -0.007 0.000 1.148 211 P CA 1.101 64.197 63.100 -0.006 0.000 0.822 211 P CB 0.008 31.704 31.700 -0.005 0.000 0.784 212 E N -0.363 119.834 120.200 -0.006 0.000 2.479 212 E HA 0.149 4.776 4.350 0.462 0.000 0.193 212 E C 0.950 177.546 176.600 -0.007 0.000 1.049 212 E CA 0.581 56.977 56.400 -0.007 0.000 0.870 212 E CB -0.767 28.930 29.700 -0.005 0.000 0.944 212 E HN 0.103 nan 8.360 nan 0.000 0.492 213 G N 2.130 110.926 108.800 -0.007 0.000 2.846 213 G HA2 -0.237 4.000 3.960 0.462 0.000 0.660 213 G HA3 -0.237 4.000 3.960 0.462 0.000 0.660 213 G C -0.119 174.781 174.900 0.000 0.000 1.464 213 G CA 0.116 45.212 45.100 -0.008 0.000 0.891 213 G HN 0.473 nan 8.290 nan 0.000 0.552 214 M N 0.158 119.762 119.600 0.006 0.000 2.598 214 M HA 0.799 5.556 4.480 0.462 0.000 0.317 214 M C 0.669 176.985 176.300 0.027 0.000 1.201 214 M CA -0.204 55.112 55.300 0.026 0.000 0.971 214 M CB 2.061 34.694 32.600 0.055 0.000 1.657 214 M HN 1.580 nan 8.290 nan 0.000 0.470 215 S N 1.620 117.345 115.700 0.043 0.000 2.652 215 S HA 0.251 4.998 4.470 0.462 0.000 0.270 215 S C 0.692 175.346 174.600 0.090 0.000 1.243 215 S CA -0.846 57.379 58.200 0.042 0.000 0.999 215 S CB 1.291 64.511 63.200 0.033 0.000 0.973 215 S HN 0.874 nan 8.310 nan 0.000 0.544 216 L N 1.548 122.815 121.223 0.074 0.000 2.083 216 L HA 0.085 4.702 4.340 0.462 0.000 0.209 216 L C 2.512 179.501 176.870 0.200 0.000 1.083 216 L CA 2.323 57.245 54.840 0.137 0.000 0.752 216 L CB -1.534 40.563 42.059 0.064 0.000 0.899 216 L HN 0.930 nan 8.230 nan 0.000 0.433 217 A N -0.619 122.264 122.820 0.105 0.000 1.877 217 A HA -0.237 4.360 4.320 0.462 0.000 0.216 217 A C 2.183 179.869 177.584 0.169 0.000 1.186 217 A CA 1.854 53.949 52.037 0.095 0.000 0.620 217 A CB -0.704 18.316 19.000 0.033 0.000 0.822 217 A HN 0.599 nan 8.150 nan 0.000 0.443 218 E N -1.482 118.805 120.200 0.146 0.000 2.085 218 E HA -0.207 4.420 4.350 0.462 0.000 0.194 218 E C 1.767 178.478 176.600 0.185 0.000 0.994 218 E CA 1.413 57.893 56.400 0.134 0.000 0.801 218 E CB -0.284 29.466 29.700 0.083 0.000 0.743 218 E HN 0.697 nan 8.360 nan 0.000 0.453 219 F N 0.181 120.178 119.950 0.078 0.000 2.186 219 F HA -0.155 4.649 4.527 0.463 0.000 0.299 219 F C 1.835 177.681 175.800 0.075 0.000 1.090 219 F CA 1.092 59.129 58.000 0.062 0.000 1.307 219 F CB -0.146 38.886 39.000 0.054 0.000 1.019 219 F HN -0.066 nan 8.300 nan 0.000 0.489 220 F N -0.973 118.955 119.950 -0.037 0.000 2.558 220 F HA -0.092 4.712 4.527 0.462 0.000 0.298 220 F C 2.079 177.755 175.800 -0.206 0.000 1.119 220 F CA 0.655 58.545 58.000 -0.184 0.000 1.451 220 F CB -0.624 38.325 39.000 -0.086 0.000 1.091 220 F HN 0.091 nan 8.300 nan 0.000 0.563 221 Y N 1.735 121.995 120.300 -0.067 0.000 2.081 221 Y HA -0.402 4.424 4.550 0.461 0.000 0.280 221 Y C 2.686 178.480 175.900 -0.177 0.000 1.163 221 Y CA 2.484 60.528 58.100 -0.093 0.000 1.135 221 Y CB -0.811 37.609 38.460 -0.066 0.000 0.970 221 Y HN 0.357 nan 8.280 nan 0.000 0.498 222 Q N -1.080 118.706 119.800 -0.023 0.000 2.234 222 Q HA -0.150 4.467 4.340 0.462 0.000 0.206 222 Q C 1.932 177.743 176.000 -0.316 0.000 0.980 222 Q CA 2.009 57.739 55.803 -0.122 0.000 0.869 222 Q CB -0.912 27.708 28.738 -0.197 0.000 0.912 222 Q HN 0.425 nan 8.270 nan 0.000 0.436 223 V N 0.695 120.250 119.914 -0.598 0.000 2.453 223 V HA -0.211 4.186 4.120 0.462 0.000 0.247 223 V C 2.159 178.057 176.094 -0.327 0.000 1.048 223 V CA 1.074 62.869 62.300 -0.842 0.000 1.049 223 V CB -0.435 30.490 31.823 -1.497 0.000 0.672 223 V HN 0.227 nan 8.190 nan 0.000 0.457 224 L N -0.179 120.897 121.223 -0.245 0.000 2.056 224 L HA -0.153 4.464 4.340 0.462 0.000 0.207 224 L C 2.526 179.499 176.870 0.171 0.000 1.078 224 L CA 1.897 56.727 54.840 -0.015 0.000 0.749 224 L CB -1.017 40.834 42.059 -0.348 0.000 0.901 224 L HN 0.393 nan 8.230 nan 0.000 0.433 225 Q N -1.033 118.756 119.800 -0.018 0.000 2.119 225 Q HA -0.160 4.457 4.340 0.462 0.000 0.201 225 Q C 2.170 178.352 176.000 0.302 0.000 0.972 225 Q CA 1.485 57.374 55.803 0.144 0.000 0.847 225 Q CB -0.008 28.786 28.738 0.094 0.000 0.903 225 Q HN 0.494 nan 8.270 nan 0.000 0.433 226 A N -0.226 122.733 122.820 0.230 0.000 1.898 226 A HA -0.199 4.398 4.320 0.462 0.000 0.216 226 A C 1.839 179.723 177.584 0.500 0.000 1.181 226 A CA 1.261 53.505 52.037 0.346 0.000 0.620 226 A CB -0.934 18.203 19.000 0.228 0.000 0.819 226 A HN 0.657 nan 8.150 nan 0.000 0.442 227 Y N 1.195 121.711 120.300 0.360 0.000 2.242 227 Y HA -0.194 4.633 4.550 0.462 0.000 0.291 227 Y C 1.823 178.075 175.900 0.586 0.000 1.137 227 Y CA 1.829 60.253 58.100 0.539 0.000 1.181 227 Y CB -0.201 38.650 38.460 0.653 0.000 0.989 227 Y HN 0.356 nan 8.280 nan 0.000 0.527 228 D N -0.298 120.431 120.400 0.548 0.000 2.104 228 D HA -0.224 4.693 4.640 0.462 0.000 0.194 228 D C 2.051 178.513 176.300 0.269 0.000 0.994 228 D CA 1.346 55.604 54.000 0.431 0.000 0.830 228 D CB -0.731 40.387 40.800 0.529 0.000 0.959 228 D HN 0.323 nan 8.370 nan 0.000 0.452 229 F N 0.668 120.772 119.950 0.257 0.000 2.095 229 F HA -0.230 4.575 4.527 0.463 0.000 0.298 229 F C 2.270 178.180 175.800 0.182 0.000 1.104 229 F CA 0.892 59.065 58.000 0.287 0.000 1.232 229 F CB -1.187 38.062 39.000 0.415 0.000 0.987 229 F HN 0.018 nan 8.300 nan 0.000 0.475 230 Y N -0.361 120.077 120.300 0.229 0.000 2.165 230 Y HA -0.314 4.513 4.550 0.462 0.000 0.286 230 Y C 2.520 178.369 175.900 -0.085 0.000 1.155 230 Y CA 2.286 60.393 58.100 0.012 0.000 1.164 230 Y CB -1.299 37.233 38.460 0.119 0.000 0.978 230 Y HN 0.184 nan 8.280 nan 0.000 0.513 231 Y N 0.214 120.191 120.300 -0.538 0.000 2.181 231 Y HA -0.214 4.612 4.550 0.461 0.000 0.288 231 Y C 1.974 177.515 175.900 -0.599 0.000 1.146 231 Y CA 1.989 59.620 58.100 -0.782 0.000 1.164 231 Y CB -0.458 37.336 38.460 -1.111 0.000 0.982 231 Y HN 0.170 nan 8.280 nan 0.000 0.515 232 L N -1.234 119.868 121.223 -0.202 0.000 2.156 232 L HA -0.143 4.474 4.340 0.462 0.000 0.208 232 L C 2.308 179.149 176.870 -0.048 0.000 1.095 232 L CA 1.236 56.037 54.840 -0.065 0.000 0.770 232 L CB -0.720 41.316 42.059 -0.039 0.000 0.914 232 L HN 0.303 nan 8.230 nan 0.000 0.439 233 F N 0.820 120.670 119.950 -0.167 0.000 2.102 233 F HA -0.245 4.558 4.527 0.461 0.000 0.298 233 F C 2.691 178.284 175.800 -0.345 0.000 1.105 233 F CA 1.544 59.433 58.000 -0.184 0.000 1.239 233 F CB -0.058 38.787 39.000 -0.258 0.000 0.991 233 F HN 0.036 nan 8.300 nan 0.000 0.474 234 Q N 0.118 119.569 119.800 -0.582 0.000 2.172 234 Q HA -0.154 4.463 4.340 0.462 0.000 0.200 234 Q C 2.251 177.834 176.000 -0.696 0.000 0.964 234 Q CA 1.441 56.821 55.803 -0.705 0.000 0.855 234 Q CB -0.378 27.905 28.738 -0.758 0.000 0.918 234 Q HN 0.485 nan 8.270 nan 0.000 0.444 235 R N -1.072 118.940 120.500 -0.813 0.000 2.265 235 R HA -0.007 4.610 4.340 0.462 0.000 0.194 235 R C 0.460 176.194 176.300 -0.944 0.000 0.931 235 R CA 0.500 56.032 56.100 -0.946 0.000 1.032 235 R CB 0.499 30.017 30.300 -1.304 0.000 0.980 235 R HN 0.116 nan 8.270 nan 0.000 0.497 236 Y N -2.039 118.071 120.300 -0.316 0.000 2.610 236 Y HA 0.366 5.194 4.550 0.464 0.000 0.254 236 Y C 1.068 176.858 175.900 -0.184 0.000 1.110 236 Y CA -0.049 57.935 58.100 -0.193 0.000 1.238 236 Y CB 1.570 39.963 38.460 -0.111 0.000 1.322 236 Y HN 0.170 nan 8.280 nan 0.000 0.547 237 G N 0.223 108.898 108.800 -0.207 0.000 2.162 237 G HA2 -0.348 3.889 3.960 0.462 0.000 0.260 237 G HA3 -0.348 3.889 3.960 0.462 0.000 0.260 237 G C 0.430 175.317 174.900 -0.022 0.000 0.976 237 G CA -0.017 44.930 45.100 -0.255 0.000 0.655 237 G HN 0.439 nan 8.290 nan 0.000 0.533 238 C N 1.001 120.376 119.300 0.125 0.000 2.592 238 C HA 0.509 5.247 4.460 0.462 0.000 0.408 238 C C 1.754 177.074 174.990 0.551 0.000 1.436 238 C CA 0.674 59.891 59.018 0.331 0.000 1.595 238 C CB -0.619 27.346 27.740 0.375 0.000 2.487 238 C HN 0.542 nan 8.230 nan 0.000 0.610 239 R N 3.392 124.208 120.500 0.527 0.000 2.509 239 R HA 0.309 4.926 4.340 0.462 0.000 0.297 239 R C -0.734 175.975 176.300 0.682 0.000 0.951 239 R CA -0.077 56.373 56.100 0.583 0.000 1.103 239 R CB 0.661 31.226 30.300 0.442 0.000 1.283 239 R HN 0.570 nan 8.270 nan 0.000 0.534 240 V N 0.848 121.140 119.914 0.630 0.000 2.760 240 V HA 0.321 4.719 4.120 0.462 0.000 0.309 240 V C -0.891 175.290 176.094 0.146 0.000 1.077 240 V CA -0.946 61.636 62.300 0.471 0.000 0.910 240 V CB 2.256 34.303 31.823 0.373 0.000 1.008 240 V HN 0.045 nan 8.190 nan 0.000 0.424 241 Q N 3.277 122.994 119.800 -0.138 0.000 2.337 241 Q HA 0.741 5.358 4.340 0.462 0.000 0.270 241 Q C -1.877 173.890 176.000 -0.389 0.000 1.043 241 Q CA -0.592 54.855 55.803 -0.593 0.000 0.794 241 Q CB 2.654 30.682 28.738 -1.184 0.000 1.281 241 Q HN 0.829 nan 8.270 nan 0.000 0.446 242 L N 2.902 123.866 121.223 -0.430 0.000 2.334 242 L HA 0.981 5.598 4.340 0.462 0.000 0.273 242 L C -0.687 175.966 176.870 -0.360 0.000 1.013 242 L CA -0.222 54.415 54.840 -0.337 0.000 0.816 242 L CB 1.795 43.683 42.059 -0.284 0.000 1.278 242 L HN 0.783 nan 8.230 nan 0.000 0.431 243 G N 1.674 110.305 108.800 -0.282 0.000 2.506 243 G HA2 0.463 4.700 3.960 0.462 0.000 0.292 243 G HA3 0.463 4.700 3.960 0.462 0.000 0.292 243 G C -0.942 173.847 174.900 -0.185 0.000 1.425 243 G CA -0.321 44.621 45.100 -0.263 0.000 0.788 243 G HN 0.914 nan 8.290 nan 0.000 0.490 244 G N -0.752 107.957 108.800 -0.152 0.000 2.606 244 G HA2 0.454 4.691 3.960 0.462 0.000 0.252 244 G HA3 0.454 4.691 3.960 0.462 0.000 0.252 244 G C 1.446 176.286 174.900 -0.100 0.000 1.206 244 G CA 0.910 45.946 45.100 -0.107 0.000 0.861 244 G HN 1.572 nan 8.290 nan 0.000 0.561 245 S N -0.265 115.389 115.700 -0.076 0.000 2.440 245 S HA -0.191 4.557 4.470 0.462 0.000 0.238 245 S C 1.542 176.092 174.600 -0.082 0.000 1.010 245 S CA 1.721 59.880 58.200 -0.067 0.000 0.972 245 S CB -0.307 62.870 63.200 -0.038 0.000 0.774 245 S HN 0.706 nan 8.310 nan 0.000 0.501 246 D N 0.806 121.160 120.400 -0.077 0.000 2.348 246 D HA -0.070 4.847 4.640 0.462 0.000 0.216 246 D C 1.664 177.906 176.300 -0.097 0.000 0.970 246 D CA 0.501 54.454 54.000 -0.079 0.000 0.889 246 D CB -0.381 40.379 40.800 -0.067 0.000 0.912 246 D HN 0.316 nan 8.370 nan 0.000 0.524 247 Q N -0.383 119.351 119.800 -0.111 0.000 2.360 247 Q HA 0.155 4.772 4.340 0.462 0.000 0.202 247 Q C 1.720 177.633 176.000 -0.144 0.000 0.915 247 Q CA -0.159 55.572 55.803 -0.120 0.000 0.943 247 Q CB 0.246 28.901 28.738 -0.138 0.000 1.064 247 Q HN 0.302 nan 8.270 nan 0.000 0.511 248 L N 0.859 121.976 121.223 -0.176 0.000 1.990 248 L HA -0.142 4.475 4.340 0.462 0.000 0.213 248 L C 2.004 178.727 176.870 -0.245 0.000 1.072 248 L CA 2.550 57.228 54.840 -0.269 0.000 0.755 248 L CB -1.158 40.685 42.059 -0.360 0.000 0.889 248 L HN 0.236 nan 8.230 nan 0.000 0.432 249 G N -0.764 107.925 108.800 -0.185 0.000 2.491 249 G HA2 -0.360 3.877 3.960 0.462 0.000 0.218 249 G HA3 -0.360 3.877 3.960 0.462 0.000 0.218 249 G C 1.456 176.273 174.900 -0.138 0.000 1.180 249 G CA 0.962 45.969 45.100 -0.156 0.000 0.774 249 G HN 0.505 nan 8.290 nan 0.000 0.562 250 N N 0.664 119.308 118.700 -0.093 0.000 2.149 250 N HA -0.058 4.959 4.740 0.462 0.000 0.188 250 N C 2.231 177.718 175.510 -0.039 0.000 1.019 250 N CA 0.906 53.933 53.050 -0.038 0.000 0.857 250 N CB -0.255 38.251 38.487 0.031 0.000 0.997 250 N HN 0.398 nan 8.380 nan 0.000 0.426 251 I N 0.704 121.221 120.570 -0.088 0.000 2.252 251 I HA -0.190 4.257 4.170 0.462 0.000 0.245 251 I C 2.291 178.290 176.117 -0.197 0.000 1.102 251 I CA 0.781 62.050 61.300 -0.052 0.000 1.385 251 I CB -0.152 37.813 38.000 -0.059 0.000 1.064 251 I HN 0.063 nan 8.210 nan 0.000 0.414 252 M N 0.413 119.755 119.600 -0.431 0.000 2.080 252 M HA -0.224 4.533 4.480 0.462 0.000 0.260 252 M C 2.637 178.537 176.300 -0.667 0.000 1.068 252 M CA 2.375 57.100 55.300 -0.958 0.000 1.109 252 M CB -0.513 31.779 32.600 -0.514 0.000 1.342 252 M HN 0.379 nan 8.290 nan 0.000 0.405 253 S N -0.114 115.431 115.700 -0.258 0.000 2.419 253 S HA -0.088 4.659 4.470 0.462 0.000 0.233 253 S C 1.906 176.552 174.600 0.077 0.000 1.016 253 S CA 1.220 59.385 58.200 -0.058 0.000 0.974 253 S CB -1.143 62.054 63.200 -0.005 0.000 0.786 253 S HN 0.558 nan 8.310 nan 0.000 0.492 254 G N 1.255 110.118 108.800 0.106 0.000 2.394 254 G HA2 -0.090 4.147 3.960 0.462 0.000 0.214 254 G HA3 -0.090 4.147 3.960 0.462 0.000 0.214 254 G C 1.415 176.436 174.900 0.201 0.000 1.176 254 G CA 0.784 46.102 45.100 0.363 0.000 0.786 254 G HN 0.797 nan 8.290 nan 0.000 0.533 255 Y N 0.327 120.721 120.300 0.157 0.000 2.373 255 Y HA 0.290 5.117 4.550 0.461 0.000 0.293 255 Y C 2.209 178.028 175.900 -0.135 0.000 1.129 255 Y CA 0.784 58.816 58.100 -0.114 0.000 1.226 255 Y CB -0.526 37.920 38.460 -0.023 0.000 1.000 255 Y HN 0.291 nan 8.280 nan 0.000 0.549 256 E N 0.214 120.437 120.200 0.039 0.000 2.072 256 E HA -0.118 4.509 4.350 0.462 0.000 0.190 256 E C 1.824 178.413 176.600 -0.018 0.000 0.982 256 E CA 1.166 57.588 56.400 0.037 0.000 0.803 256 E CB -0.397 29.293 29.700 -0.018 0.000 0.755 256 E HN 0.572 nan 8.360 nan 0.000 0.453 257 F N 1.397 121.247 119.950 -0.167 0.000 2.075 257 F HA -0.213 4.590 4.527 0.461 0.000 0.297 257 F C 2.063 177.671 175.800 -0.321 0.000 1.113 257 F CA 1.282 59.101 58.000 -0.300 0.000 1.218 257 F CB 0.030 38.907 39.000 -0.205 0.000 0.984 257 F HN -0.082 nan 8.300 nan 0.000 0.472 258 I N 0.513 120.843 120.570 -0.400 0.000 2.394 258 I HA -0.308 4.140 4.170 0.462 0.000 0.251 258 I C 2.129 177.926 176.117 -0.533 0.000 1.136 258 I CA 1.214 62.157 61.300 -0.595 0.000 1.425 258 I CB -0.672 36.911 38.000 -0.694 0.000 1.079 258 I HN 0.335 nan 8.210 nan 0.000 0.425 259 N N 1.391 119.867 118.700 -0.373 0.000 2.457 259 N HA -0.166 4.851 4.740 0.462 0.000 0.180 259 N C 1.743 177.093 175.510 -0.268 0.000 1.050 259 N CA 0.895 53.770 53.050 -0.292 0.000 0.906 259 N CB 0.194 38.566 38.487 -0.191 0.000 0.968 259 N HN 0.373 nan 8.380 nan 0.000 0.445 260 K N -0.030 120.177 120.400 -0.321 0.000 2.137 260 K HA 0.008 4.605 4.320 0.462 0.000 0.202 260 K C 1.710 178.071 176.600 -0.398 0.000 1.052 260 K CA 0.443 56.553 56.287 -0.294 0.000 0.961 260 K CB 0.202 32.547 32.500 -0.258 0.000 0.741 260 K HN 0.001 nan 8.250 nan 0.000 0.452 261 L N 0.564 121.417 121.223 -0.616 0.000 2.162 261 L HA 0.017 4.634 4.340 0.462 0.000 0.205 261 L C 0.957 177.611 176.870 -0.359 0.000 1.086 261 L CA 0.968 55.425 54.840 -0.640 0.000 0.778 261 L CB 0.135 41.660 42.059 -0.890 0.000 0.928 261 L HN 0.244 nan 8.230 nan 0.000 0.446 262 T N -4.501 109.864 114.554 -0.314 0.000 2.893 262 T HA 0.540 5.167 4.350 0.462 0.000 0.293 262 T C 0.737 175.320 174.700 -0.194 0.000 1.027 262 T CA -0.321 61.665 62.100 -0.190 0.000 0.988 262 T CB 1.639 70.437 68.868 -0.116 0.000 1.043 262 T HN 0.046 nan 8.240 nan 0.000 0.461 263 G N 0.677 109.400 108.800 -0.128 0.000 3.186 263 G HA2 0.199 4.437 3.960 0.462 0.000 0.214 263 G HA3 0.199 4.437 3.960 0.462 0.000 0.214 263 G C 0.299 175.129 174.900 -0.116 0.000 1.222 263 G CA -0.207 44.823 45.100 -0.116 0.000 0.921 263 G HN 0.780 nan 8.290 nan 0.000 0.504 264 E N 0.386 120.496 120.200 -0.150 0.000 2.374 264 E HA 0.334 4.961 4.350 0.462 0.000 0.260 264 E C -0.785 175.676 176.600 -0.232 0.000 1.101 264 E CA -0.340 55.979 56.400 -0.134 0.000 0.907 264 E CB 0.719 30.362 29.700 -0.094 0.000 1.014 264 E HN 0.118 nan 8.360 nan 0.000 0.427 265 D N 1.051 121.346 120.400 -0.176 0.000 2.256 265 D HA 0.462 5.379 4.640 0.462 0.000 0.246 265 D C -1.053 175.061 176.300 -0.311 0.000 1.042 265 D CA -0.455 53.366 54.000 -0.299 0.000 0.841 265 D CB 1.483 42.152 40.800 -0.219 0.000 1.223 265 D HN 0.249 nan 8.370 nan 0.000 0.470 266 V N -1.447 118.145 119.914 -0.536 0.000 3.159 266 V HA 0.794 5.191 4.120 0.462 0.000 0.308 266 V C -1.210 174.606 176.094 -0.462 0.000 1.190 266 V CA -0.875 61.278 62.300 -0.246 0.000 1.037 266 V CB 1.541 33.190 31.823 -0.290 0.000 1.060 266 V HN 0.363 nan 8.190 nan 0.000 0.437 267 F N -0.127 119.962 119.950 0.233 0.000 2.664 267 F HA 0.989 5.794 4.527 0.464 0.000 0.329 267 F C 0.720 176.713 175.800 0.322 0.000 1.090 267 F CA -0.346 57.751 58.000 0.161 0.000 0.978 267 F CB 2.110 41.173 39.000 0.104 0.000 1.378 267 F HN 0.954 nan 8.300 nan 0.000 0.495 268 G N 0.393 109.484 108.800 0.485 0.000 2.524 268 G HA2 0.763 5.000 3.960 0.462 0.000 0.310 268 G HA3 0.763 5.000 3.960 0.462 0.000 0.310 268 G C -1.780 173.274 174.900 0.257 0.000 1.279 268 G CA -0.676 44.633 45.100 0.348 0.000 0.974 268 G HN 0.515 nan 8.290 nan 0.000 0.484 269 I N 1.104 121.687 120.570 0.021 0.000 2.533 269 I HA 0.427 4.874 4.170 0.462 0.000 0.290 269 I C 0.117 176.109 176.117 -0.209 0.000 1.056 269 I CA -0.802 60.395 61.300 -0.171 0.000 1.057 269 I CB 2.832 40.522 38.000 -0.517 0.000 1.240 269 I HN 0.622 nan 8.210 nan 0.000 0.423 270 T N 2.781 117.228 114.554 -0.179 0.000 2.918 270 T HA 0.793 5.420 4.350 0.462 0.000 0.286 270 T C -0.325 174.270 174.700 -0.175 0.000 1.026 270 T CA -0.744 61.273 62.100 -0.137 0.000 1.031 270 T CB 1.977 70.836 68.868 -0.015 0.000 1.046 270 T HN 0.421 nan 8.240 nan 0.000 0.479 271 V N -1.317 118.522 119.914 -0.125 0.000 2.815 271 V HA 0.835 5.232 4.120 0.462 0.000 0.314 271 V C -2.793 173.253 176.094 -0.080 0.000 1.064 271 V CA -3.063 59.185 62.300 -0.085 0.000 0.952 271 V CB 1.471 33.249 31.823 -0.075 0.000 1.020 271 V HN 0.886 nan 8.190 nan 0.000 0.439 272 P HA 0.254 nan 4.420 nan 0.000 0.272 272 P C -1.024 176.243 177.300 -0.055 0.000 1.223 272 P CA -0.246 62.819 63.100 -0.058 0.000 0.784 272 P CB 1.005 32.674 31.700 -0.052 0.000 0.923 273 L N 3.580 124.782 121.223 -0.035 0.000 2.276 273 L HA 0.324 4.941 4.340 0.462 0.000 0.286 273 L C 0.662 177.532 176.870 -0.000 0.000 1.061 273 L CA -0.296 54.530 54.840 -0.025 0.000 0.807 273 L CB -0.012 42.032 42.059 -0.025 0.000 1.177 273 L HN 0.317 nan 8.230 nan 0.000 0.429 274 I N 0.050 120.630 120.570 0.016 0.000 2.353 274 I HA 0.709 5.156 4.170 0.462 0.000 0.293 274 I C 0.159 176.313 176.117 0.061 0.000 0.992 274 I CA -0.083 61.260 61.300 0.072 0.000 1.268 274 I CB 1.691 39.762 38.000 0.119 0.000 1.387 274 I HN 0.551 nan 8.210 nan 0.000 0.478 290 V N 1.775 121.219 119.914 -0.783 0.000 2.288 290 V HA 0.319 4.716 4.120 0.462 0.000 0.266 290 V C -0.276 175.566 176.094 -0.419 0.000 1.048 290 V CA -0.471 61.467 62.300 -0.602 0.000 0.842 290 V CB -0.780 30.476 31.823 -0.944 0.000 1.064 290 V HN 0.413 nan 8.190 nan 0.000 0.472 291 W N 3.632 124.933 121.300 0.002 0.000 2.215 291 W HA 0.422 5.358 4.660 0.461 0.000 0.342 291 W C 0.897 177.490 176.519 0.124 0.000 1.237 291 W CA -0.776 56.628 57.345 0.097 0.000 1.283 291 W CB 0.467 29.986 29.460 0.098 0.000 1.131 291 W HN 0.256 nan 8.180 nan 0.000 0.606 292 L N 1.759 123.233 121.223 0.418 0.000 2.477 292 L HA 0.044 4.661 4.340 0.462 0.000 0.220 292 L C 0.702 177.748 176.870 0.293 0.000 1.106 292 L CA 0.577 55.578 54.840 0.268 0.000 0.851 292 L CB -1.229 40.935 42.059 0.176 0.000 0.994 292 L HN 0.407 nan 8.230 nan 0.000 0.462 293 N N 0.474 119.355 118.700 0.303 0.000 2.444 293 N HA 0.030 5.047 4.740 0.462 0.000 0.271 293 N C 1.022 176.682 175.510 0.250 0.000 1.069 293 N CA -0.062 53.128 53.050 0.233 0.000 0.965 293 N CB 1.034 39.586 38.487 0.109 0.000 1.092 293 N HN 0.071 nan 8.380 nan 0.000 0.476 294 R N 1.069 121.722 120.500 0.255 0.000 2.211 294 R HA -0.149 4.468 4.340 0.462 0.000 0.240 294 R C 0.840 177.182 176.300 0.070 0.000 1.144 294 R CA 1.457 57.624 56.100 0.112 0.000 0.992 294 R CB -0.004 30.316 30.300 0.033 0.000 0.869 294 R HN 0.664 nan 8.270 nan 0.000 0.462 295 D N 0.021 120.457 120.400 0.060 0.000 2.328 295 D HA -0.072 4.845 4.640 0.462 0.000 0.226 295 D C 0.782 177.087 176.300 0.007 0.000 1.066 295 D CA 0.615 54.629 54.000 0.023 0.000 0.861 295 D CB 0.307 41.108 40.800 0.001 0.000 0.912 295 D HN 0.204 nan 8.370 nan 0.000 0.521 296 K N -1.144 119.279 120.400 0.039 0.000 2.550 296 K HA 0.123 4.720 4.320 0.462 0.000 0.205 296 K C -0.167 176.536 176.600 0.172 0.000 1.429 296 K CA 0.189 56.494 56.287 0.030 0.000 0.997 296 K CB 1.336 33.733 32.500 -0.173 0.000 1.328 296 K HN -0.119 nan 8.250 nan 0.000 0.546 297 T N 2.011 116.693 114.554 0.212 0.000 3.066 297 T HA 0.160 4.787 4.350 0.462 0.000 0.318 297 T C -0.561 174.240 174.700 0.170 0.000 0.979 297 T CA -0.647 61.587 62.100 0.223 0.000 1.025 297 T CB 1.538 70.576 68.868 0.284 0.000 1.002 297 T HN 0.204 nan 8.240 nan 0.000 0.453 298 S N 3.558 119.332 115.700 0.124 0.000 2.589 298 S HA 0.248 4.995 4.470 0.462 0.000 0.265 298 S C -1.701 172.915 174.600 0.027 0.000 1.342 298 S CA -0.890 57.340 58.200 0.050 0.000 1.005 298 S CB 0.625 63.886 63.200 0.102 0.000 0.909 298 S HN 0.256 nan 8.310 nan 0.000 0.555 299 P HA -0.093 nan 4.420 nan 0.000 0.216 299 P C 1.177 178.590 177.300 0.188 0.000 1.150 299 P CA 0.920 63.979 63.100 -0.069 0.000 0.843 299 P CB -0.094 31.521 31.700 -0.142 0.000 0.787 300 F N 1.098 121.079 119.950 0.052 0.000 2.134 300 F HA -0.164 4.640 4.527 0.463 0.000 0.299 300 F C 1.878 177.792 175.800 0.190 0.000 1.097 300 F CA 1.635 59.694 58.000 0.098 0.000 1.264 300 F CB -0.565 38.459 39.000 0.040 0.000 1.001 300 F HN -0.077 nan 8.300 nan 0.000 0.479 301 E N -0.014 120.252 120.200 0.111 0.000 2.107 301 E HA -0.182 4.445 4.350 0.462 0.000 0.191 301 E C 2.065 178.715 176.600 0.083 0.000 0.982 301 E CA 1.153 57.571 56.400 0.030 0.000 0.809 301 E CB -0.370 29.411 29.700 0.136 0.000 0.756 301 E HN 0.403 nan 8.360 nan 0.000 0.459 302 L N 0.249 121.584 121.223 0.185 0.000 2.056 302 L HA -0.171 4.446 4.340 0.462 0.000 0.207 302 L C 2.220 179.311 176.870 0.368 0.000 1.078 302 L CA 1.614 56.618 54.840 0.273 0.000 0.749 302 L CB -0.503 41.790 42.059 0.389 0.000 0.901 302 L HN 0.109 nan 8.230 nan 0.000 0.433 303 Y N -0.342 120.058 120.300 0.166 0.000 2.145 303 Y HA -0.249 4.576 4.550 0.458 0.000 0.286 303 Y C 2.544 178.466 175.900 0.035 0.000 1.145 303 Y CA 1.898 60.078 58.100 0.134 0.000 1.148 303 Y CB -0.085 38.410 38.460 0.058 0.000 0.981 303 Y HN 0.274 nan 8.280 nan 0.000 0.507 304 Q N -0.463 119.337 119.800 0.000 0.000 2.124 304 Q HA -0.218 4.399 4.340 0.462 0.000 0.202 304 Q C 2.251 178.184 176.000 -0.112 0.000 0.977 304 Q CA 1.776 57.489 55.803 -0.149 0.000 0.850 304 Q CB -0.847 27.694 28.738 -0.328 0.000 0.901 304 Q HN 0.660 nan 8.270 nan 0.000 0.429 305 F N 0.181 120.015 119.950 -0.193 0.000 2.126 305 F HA -0.236 4.566 4.527 0.457 0.000 0.299 305 F C 1.672 177.246 175.800 -0.377 0.000 1.096 305 F CA 1.265 59.089 58.000 -0.294 0.000 1.255 305 F CB -0.157 38.616 39.000 -0.379 0.000 0.997 305 F HN -0.064 nan 8.300 nan 0.000 0.479 306 F N -0.848 118.986 119.950 -0.193 0.000 2.234 306 F HA -0.030 4.787 4.527 0.483 0.000 0.296 306 F C 2.383 177.962 175.800 -0.368 0.000 1.089 306 F CA 1.085 58.898 58.000 -0.312 0.000 1.343 306 F CB -0.970 37.927 39.000 -0.172 0.000 1.040 306 F HN -0.177 nan 8.300 nan 0.000 0.498 307 V N 0.375 120.143 119.914 -0.243 0.000 2.913 307 V HA -0.148 4.249 4.120 0.462 0.000 0.260 307 V C 1.808 177.771 176.094 -0.218 0.000 1.098 307 V CA 1.502 63.627 62.300 -0.292 0.000 1.121 307 V CB -0.369 31.194 31.823 -0.433 0.000 0.714 307 V HN 0.220 nan 8.190 nan 0.000 0.487 308 R N -0.527 119.822 120.500 -0.251 0.000 2.388 308 R HA 0.179 4.796 4.340 0.462 0.000 0.247 308 R C 0.271 176.398 176.300 -0.289 0.000 0.931 308 R CA -0.280 55.684 56.100 -0.228 0.000 1.082 308 R CB 0.190 30.369 30.300 -0.201 0.000 1.135 308 R HN 0.456 nan 8.270 nan 0.000 0.525 309 Q N 2.019 121.612 119.800 -0.345 0.000 2.364 309 Q HA 0.113 4.730 4.340 0.462 0.000 0.267 309 Q C -2.072 173.760 176.000 -0.279 0.000 0.999 309 Q CA -1.573 53.991 55.803 -0.398 0.000 0.886 309 Q CB 0.481 28.953 28.738 -0.445 0.000 1.243 309 Q HN 0.117 nan 8.270 nan 0.000 0.415 310 P HA 0.003 nan 4.420 nan 0.000 0.271 310 P C -0.092 177.119 177.300 -0.147 0.000 1.218 310 P CA -0.227 62.767 63.100 -0.177 0.000 0.780 310 P CB 0.817 32.417 31.700 -0.168 0.000 0.901 311 D N 1.649 122.006 120.400 -0.072 0.000 2.190 311 D HA -0.206 4.711 4.640 0.462 0.000 0.200 311 D C 1.258 177.535 176.300 -0.038 0.000 0.992 311 D CA 1.869 55.859 54.000 -0.017 0.000 0.854 311 D CB -0.441 40.396 40.800 0.061 0.000 0.936 311 D HN 0.607 nan 8.370 nan 0.000 0.462 312 D N -0.796 119.567 120.400 -0.062 0.000 2.269 312 D HA -0.034 4.883 4.640 0.462 0.000 0.208 312 D C 1.604 177.856 176.300 -0.080 0.000 0.963 312 D CA 0.770 54.736 54.000 -0.057 0.000 0.864 312 D CB -0.017 40.750 40.800 -0.054 0.000 0.936 312 D HN -0.077 nan 8.370 nan 0.000 0.505 313 S N -1.031 114.577 115.700 -0.153 0.000 2.514 313 S HA 0.045 4.792 4.470 0.462 0.000 0.223 313 S C 1.788 176.256 174.600 -0.219 0.000 1.046 313 S CA -0.024 58.039 58.200 -0.227 0.000 0.914 313 S CB 0.164 63.090 63.200 -0.456 0.000 0.807 313 S HN 0.191 nan 8.310 nan 0.000 0.497 314 V N 2.485 122.279 119.914 -0.200 0.000 2.363 314 V HA -0.288 4.109 4.120 0.462 0.000 0.254 314 V C 2.291 178.386 176.094 0.002 0.000 1.074 314 V CA 2.451 64.679 62.300 -0.120 0.000 1.069 314 V CB -0.314 31.426 31.823 -0.138 0.000 0.659 314 V HN 0.585 nan 8.190 nan 0.000 0.455 315 E N -0.517 119.688 120.200 0.007 0.000 2.072 315 E HA -0.259 4.368 4.350 0.462 0.000 0.190 315 E C 2.455 179.115 176.600 0.099 0.000 0.982 315 E CA 1.259 57.685 56.400 0.044 0.000 0.803 315 E CB -0.250 29.467 29.700 0.029 0.000 0.755 315 E HN 0.594 nan 8.360 nan 0.000 0.453 316 R N -0.781 119.798 120.500 0.130 0.000 2.096 316 R HA -0.173 4.444 4.340 0.462 0.000 0.235 316 R C 1.989 178.485 176.300 0.326 0.000 1.127 316 R CA 1.422 57.636 56.100 0.191 0.000 0.968 316 R CB -0.217 30.208 30.300 0.207 0.000 0.861 316 R HN 0.242 nan 8.270 nan 0.000 0.440 317 Y N 0.842 121.215 120.300 0.123 0.000 2.224 317 Y HA -0.146 4.680 4.550 0.461 0.000 0.289 317 Y C 2.089 178.120 175.900 0.217 0.000 1.146 317 Y CA 0.951 59.209 58.100 0.263 0.000 1.182 317 Y CB -0.431 38.158 38.460 0.215 0.000 0.983 317 Y HN 0.051 nan 8.280 nan 0.000 0.524 318 L N -0.396 120.976 121.223 0.249 0.000 2.042 318 L HA -0.278 4.339 4.340 0.462 0.000 0.210 318 L C 2.280 179.198 176.870 0.081 0.000 1.076 318 L CA 1.604 56.521 54.840 0.129 0.000 0.749 318 L CB -0.433 41.674 42.059 0.079 0.000 0.893 318 L HN 0.150 nan 8.230 nan 0.000 0.432 319 K N -0.582 119.859 120.400 0.067 0.000 2.025 319 K HA -0.156 4.441 4.320 0.462 0.000 0.207 319 K C 1.982 178.532 176.600 -0.083 0.000 1.049 319 K CA 1.005 57.290 56.287 -0.004 0.000 0.933 319 K CB -0.133 32.363 32.500 -0.007 0.000 0.714 319 K HN 0.037 nan 8.250 nan 0.000 0.438 320 L N -0.495 120.675 121.223 -0.089 0.000 2.072 320 L HA -0.054 4.563 4.340 0.462 0.000 0.205 320 L C 1.727 178.327 176.870 -0.449 0.000 1.079 320 L CA 1.699 56.363 54.840 -0.293 0.000 0.752 320 L CB -0.344 41.497 42.059 -0.364 0.000 0.906 320 L HN 0.077 nan 8.230 nan 0.000 0.436 321 F N -1.479 118.362 119.950 -0.181 0.000 2.727 321 F HA 0.132 4.928 4.527 0.449 0.000 0.302 321 F C 1.232 176.845 175.800 -0.311 0.000 1.097 321 F CA 0.067 57.925 58.000 -0.236 0.000 1.330 321 F CB -0.135 38.718 39.000 -0.246 0.000 1.084 321 F HN 0.064 nan 8.300 nan 0.000 0.578 322 T N -4.265 110.206 114.554 -0.138 0.000 2.888 322 T HA 0.365 4.992 4.350 0.462 0.000 0.288 322 T C 0.038 174.550 174.700 -0.315 0.000 1.063 322 T CA -0.462 61.519 62.100 -0.199 0.000 1.010 322 T CB 1.155 70.028 68.868 0.008 0.000 1.214 322 T HN -0.092 nan 8.240 nan 0.000 0.533 323 F N -0.171 119.834 119.950 0.092 0.000 2.695 323 F HA 0.431 5.076 4.527 0.195 0.000 0.303 323 F C 0.455 176.336 175.800 0.136 0.000 1.091 323 F CA -0.691 57.375 58.000 0.109 0.000 1.300 323 F CB -0.030 39.008 39.000 0.062 0.000 1.071 323 F HN 0.227 nan 8.300 nan 0.000 0.578 324 L N 2.754 124.118 121.223 0.235 0.000 2.559 324 L HA 0.091 4.708 4.340 0.462 0.000 0.274 324 L C -1.937 175.022 176.870 0.147 0.000 1.205 324 L CA -1.791 53.159 54.840 0.183 0.000 0.907 324 L CB -0.547 41.595 42.059 0.139 0.000 1.153 324 L HN -0.143 nan 8.230 nan 0.000 0.490 325 P HA -0.003 nan 4.420 nan 0.000 0.266 325 P C 0.710 178.060 177.300 0.083 0.000 1.195 325 P CA -0.343 62.821 63.100 0.106 0.000 0.768 325 P CB 0.513 32.269 31.700 0.094 0.000 0.838 326 L N 5.502 126.763 121.223 0.064 0.000 2.013 326 L HA -0.158 4.459 4.340 0.462 0.000 0.212 326 L C -0.595 176.311 176.870 0.059 0.000 1.073 326 L CA 2.732 57.602 54.840 0.050 0.000 0.753 326 L CB -2.449 39.630 42.059 0.033 0.000 0.890 326 L HN 0.504 nan 8.230 nan 0.000 0.432 327 P HA -0.185 nan 4.420 nan 0.000 0.218 327 P C 1.556 178.909 177.300 0.088 0.000 1.148 327 P CA 1.229 64.367 63.100 0.064 0.000 0.822 327 P CB 0.096 31.826 31.700 0.050 0.000 0.784 328 E N -0.680 119.574 120.200 0.090 0.000 2.152 328 E HA -0.098 4.529 4.350 0.462 0.000 0.192 328 E C 1.874 178.556 176.600 0.136 0.000 0.983 328 E CA 0.592 57.063 56.400 0.119 0.000 0.818 328 E CB -0.347 29.414 29.700 0.102 0.000 0.758 328 E HN 0.168 nan 8.360 nan 0.000 0.467 329 I N 1.495 122.123 120.570 0.098 0.000 2.315 329 I HA -0.264 4.183 4.170 0.462 0.000 0.248 329 I C 1.841 178.000 176.117 0.068 0.000 1.117 329 I CA 0.926 62.271 61.300 0.076 0.000 1.404 329 I CB -0.219 37.817 38.000 0.059 0.000 1.071 329 I HN 0.099 nan 8.210 nan 0.000 0.419 330 D N -0.031 120.415 120.400 0.077 0.000 2.092 330 D HA -0.279 4.638 4.640 0.462 0.000 0.193 330 D C 1.970 178.316 176.300 0.077 0.000 0.994 330 D CA 1.845 55.887 54.000 0.069 0.000 0.828 330 D CB -0.484 40.360 40.800 0.073 0.000 0.963 330 D HN 0.449 nan 8.370 nan 0.000 0.450 331 H N 0.897 119.988 119.070 0.035 0.000 2.319 331 H HA -0.051 4.779 4.556 0.457 0.000 0.299 331 H C 2.220 177.573 175.328 0.041 0.000 1.092 331 H CA 1.367 57.437 56.048 0.036 0.000 1.302 331 H CB -0.436 29.346 29.762 0.035 0.000 1.373 331 H HN 0.089 nan 8.280 nan 0.000 0.497 332 I N -0.418 120.115 120.570 -0.061 0.000 2.286 332 I HA -0.267 4.180 4.170 0.462 0.000 0.248 332 I C 1.863 177.931 176.117 -0.083 0.000 1.115 332 I CA 0.885 62.128 61.300 -0.095 0.000 1.392 332 I CB -0.187 37.815 38.000 0.003 0.000 1.065 332 I HN 0.351 nan 8.210 nan 0.000 0.418 333 M N 0.250 119.830 119.600 -0.034 0.000 2.123 333 M HA -0.163 4.594 4.480 0.462 0.000 0.263 333 M C 2.408 178.718 176.300 0.018 0.000 1.069 333 M CA 1.649 56.958 55.300 0.015 0.000 1.133 333 M CB -1.288 31.326 32.600 0.024 0.000 1.356 333 M HN 0.359 nan 8.290 nan 0.000 0.415 334 Q N -0.287 119.493 119.800 -0.033 0.000 2.124 334 Q HA -0.124 4.493 4.340 0.462 0.000 0.202 334 Q C 2.118 178.078 176.000 -0.068 0.000 0.977 334 Q CA 1.234 57.015 55.803 -0.037 0.000 0.850 334 Q CB -0.765 27.959 28.738 -0.023 0.000 0.901 334 Q HN 0.430 nan 8.270 nan 0.000 0.429 335 L N 0.419 121.543 121.223 -0.165 0.000 2.191 335 L HA -0.183 4.434 4.340 0.462 0.000 0.212 335 L C 2.623 179.487 176.870 -0.010 0.000 1.103 335 L CA 1.392 56.143 54.840 -0.148 0.000 0.769 335 L CB -0.411 41.472 42.059 -0.293 0.000 0.908 335 L HN 0.490 nan 8.230 nan 0.000 0.438 336 H N -1.213 117.800 119.070 -0.096 0.000 2.357 336 H HA -0.134 4.702 4.556 0.466 0.000 0.301 336 H C 2.198 177.499 175.328 -0.045 0.000 1.082 336 H CA 1.530 57.542 56.048 -0.059 0.000 1.342 336 H CB 0.430 30.161 29.762 -0.051 0.000 1.389 336 H HN 0.161 nan 8.280 nan 0.000 0.511 337 V N 1.350 121.215 119.914 -0.080 0.000 2.324 337 V HA -0.278 4.119 4.120 0.462 0.000 0.250 337 V C 2.173 178.196 176.094 -0.120 0.000 1.060 337 V CA 2.148 64.368 62.300 -0.133 0.000 1.042 337 V CB -0.357 31.430 31.823 -0.061 0.000 0.650 337 V HN 0.390 nan 8.190 nan 0.000 0.450 338 K N -0.103 120.254 120.400 -0.072 0.000 2.288 338 K HA -0.028 4.569 4.320 0.462 0.000 0.201 338 K C 0.620 177.190 176.600 -0.049 0.000 1.048 338 K CA 0.892 57.150 56.287 -0.050 0.000 0.956 338 K CB 0.040 32.524 32.500 -0.026 0.000 0.746 338 K HN 0.580 nan 8.250 nan 0.000 0.461 339 E N -0.747 119.418 120.200 -0.058 0.000 4.139 339 E HA 0.094 4.721 4.350 0.462 0.000 0.227 339 E C -2.410 174.163 176.600 -0.044 0.000 1.187 339 E CA -1.240 55.143 56.400 -0.030 0.000 1.324 339 E CB 1.250 30.961 29.700 0.019 0.000 1.207 339 E HN -0.063 nan 8.360 nan 0.000 0.422 340 P HA -0.261 nan 4.420 nan 0.000 0.218 340 P C 0.761 178.063 177.300 0.002 0.000 1.152 340 P CA 1.436 64.382 63.100 -0.258 0.000 0.857 340 P CB 0.249 31.805 31.700 -0.240 0.000 0.787 341 E N -0.544 119.657 120.200 0.002 0.000 2.160 341 E HA -0.175 4.452 4.350 0.462 0.000 0.195 341 E C 1.888 178.522 176.600 0.056 0.000 0.991 341 E CA 1.061 57.478 56.400 0.028 0.000 0.810 341 E CB -0.722 28.986 29.700 0.014 0.000 0.742 341 E HN 0.324 nan 8.360 nan 0.000 0.466 342 R N 0.137 120.682 120.500 0.075 0.000 2.236 342 R HA 0.151 4.768 4.340 0.462 0.000 0.208 342 R C 0.123 176.470 176.300 0.078 0.000 1.036 342 R CA 0.135 56.279 56.100 0.075 0.000 1.001 342 R CB 0.069 30.412 30.300 0.072 0.000 0.896 342 R HN -0.077 nan 8.270 nan 0.000 0.464 343 R N -0.530 120.043 120.500 0.121 0.000 3.516 343 R HA -0.152 4.465 4.340 0.462 0.000 0.271 343 R C 0.962 177.228 176.300 -0.058 0.000 1.098 343 R CA 0.641 56.765 56.100 0.040 0.000 0.732 343 R CB -2.684 27.627 30.300 0.019 0.000 1.152 343 R HN 0.570 nan 8.270 nan 0.000 0.455 344 G N 1.036 109.812 108.800 -0.039 0.000 2.491 344 G HA2 -0.237 4.000 3.960 0.462 0.000 0.218 344 G HA3 -0.237 4.000 3.960 0.462 0.000 0.218 344 G C -0.903 173.920 174.900 -0.129 0.000 1.180 344 G CA 1.054 46.122 45.100 -0.054 0.000 0.774 344 G HN 0.344 nan 8.290 nan 0.000 0.562 345 P HA -0.113 nan 4.420 nan 0.000 0.215 345 P C 1.827 179.032 177.300 -0.159 0.000 1.157 345 P CA 1.510 64.472 63.100 -0.229 0.000 0.874 345 P CB -0.045 31.430 31.700 -0.375 0.000 0.790 346 Q N -0.369 119.315 119.800 -0.193 0.000 2.124 346 Q HA -0.128 4.489 4.340 0.462 0.000 0.202 346 Q C 2.071 177.993 176.000 -0.131 0.000 0.977 346 Q CA 1.576 57.290 55.803 -0.148 0.000 0.850 346 Q CB -0.558 28.087 28.738 -0.155 0.000 0.901 346 Q HN 0.250 nan 8.270 nan 0.000 0.429 347 K N -0.287 120.061 120.400 -0.087 0.000 2.097 347 K HA -0.120 4.477 4.320 0.462 0.000 0.205 347 K C 2.114 178.713 176.600 -0.001 0.000 1.050 347 K CA 1.012 57.281 56.287 -0.029 0.000 0.938 347 K CB 0.000 32.523 32.500 0.038 0.000 0.718 347 K HN -0.070 nan 8.250 nan 0.000 0.442 348 R N 1.386 121.882 120.500 -0.007 0.000 2.075 348 R HA -0.071 4.546 4.340 0.462 0.000 0.232 348 R C 2.058 178.363 176.300 0.007 0.000 1.126 348 R CA 0.955 57.070 56.100 0.025 0.000 0.963 348 R CB -0.675 29.642 30.300 0.028 0.000 0.858 348 R HN 0.127 nan 8.270 nan 0.000 0.435 349 L N 0.187 121.389 121.223 -0.036 0.000 2.017 349 L HA 0.014 4.631 4.340 0.462 0.000 0.208 349 L C 2.060 178.836 176.870 -0.156 0.000 1.073 349 L CA 2.340 57.139 54.840 -0.068 0.000 0.745 349 L CB -1.057 40.987 42.059 -0.025 0.000 0.894 349 L HN 0.216 nan 8.230 nan 0.000 0.432 350 A N -0.370 122.348 122.820 -0.169 0.000 1.908 350 A HA -0.122 4.475 4.320 0.462 0.000 0.218 350 A C 2.462 180.044 177.584 -0.004 0.000 1.181 350 A CA 2.035 53.916 52.037 -0.260 0.000 0.627 350 A CB -1.278 17.197 19.000 -0.874 0.000 0.818 350 A HN 0.621 nan 8.150 nan 0.000 0.445 351 A N -0.375 122.519 122.820 0.124 0.000 1.877 351 A HA -0.155 4.442 4.320 0.462 0.000 0.216 351 A C 1.958 179.661 177.584 0.197 0.000 1.186 351 A CA 1.705 53.892 52.037 0.251 0.000 0.620 351 A CB -0.458 18.668 19.000 0.210 0.000 0.822 351 A HN 0.483 nan 8.150 nan 0.000 0.443 352 E N -0.098 120.190 120.200 0.146 0.000 2.051 352 E HA -0.125 4.502 4.350 0.462 0.000 0.192 352 E C 2.234 178.944 176.600 0.184 0.000 0.991 352 E CA 1.456 57.995 56.400 0.232 0.000 0.799 352 E CB -0.693 29.117 29.700 0.183 0.000 0.748 352 E HN 0.405 nan 8.360 nan 0.000 0.449 353 V N 1.319 121.207 119.914 -0.043 0.000 2.358 353 V HA -0.185 4.212 4.120 0.462 0.000 0.246 353 V C 2.381 178.498 176.094 0.037 0.000 1.047 353 V CA 1.993 64.203 62.300 -0.151 0.000 1.035 353 V CB -0.806 30.597 31.823 -0.700 0.000 0.658 353 V HN 0.261 nan 8.190 nan 0.000 0.452 354 T N -0.572 114.067 114.554 0.143 0.000 2.788 354 T HA -0.227 4.400 4.350 0.462 0.000 0.268 354 T C 1.958 176.821 174.700 0.271 0.000 1.044 354 T CA 1.658 63.928 62.100 0.283 0.000 1.139 354 T CB -0.168 68.944 68.868 0.406 0.000 0.867 354 T HN 0.403 nan 8.240 nan 0.000 0.454 355 K N 0.327 120.895 120.400 0.279 0.000 2.097 355 K HA -0.024 4.573 4.320 0.462 0.000 0.205 355 K C 2.192 179.015 176.600 0.372 0.000 1.050 355 K CA 0.732 57.197 56.287 0.296 0.000 0.938 355 K CB -0.210 32.456 32.500 0.276 0.000 0.718 355 K HN 0.158 nan 8.250 nan 0.000 0.442 356 L N 0.608 122.061 121.223 0.383 0.000 2.027 356 L HA -0.113 4.504 4.340 0.462 0.000 0.206 356 L C 2.038 178.977 176.870 0.115 0.000 1.074 356 L CA 1.624 56.605 54.840 0.234 0.000 0.745 356 L CB -0.483 41.558 42.059 -0.031 0.000 0.898 356 L HN 0.110 nan 8.230 nan 0.000 0.433 357 V N -1.982 117.942 119.914 0.017 0.000 3.052 357 V HA -0.032 4.365 4.120 0.462 0.000 0.254 357 V C 1.288 177.166 176.094 -0.360 0.000 1.100 357 V CA 1.149 63.338 62.300 -0.184 0.000 1.112 357 V CB -0.666 30.982 31.823 -0.293 0.000 0.738 357 V HN 0.670 nan 8.190 nan 0.000 0.469 358 H N 0.172 119.337 119.070 0.158 0.000 2.916 358 H HA 0.496 5.331 4.556 0.464 0.000 0.262 358 H C 1.180 176.579 175.328 0.118 0.000 1.178 358 H CA 0.299 56.426 56.048 0.132 0.000 1.090 358 H CB 0.420 30.262 29.762 0.133 0.000 1.657 358 H HN 0.598 nan 8.280 nan 0.000 0.601 359 G N 1.491 110.413 108.800 0.204 0.000 2.894 359 G HA2 -0.345 3.892 3.960 0.462 0.000 0.247 359 G HA3 -0.345 3.892 3.960 0.462 0.000 0.247 359 G C 0.898 175.876 174.900 0.131 0.000 1.442 359 G CA 0.055 45.247 45.100 0.154 0.000 0.897 359 G HN 0.382 nan 8.290 nan 0.000 0.550 360 R N -0.139 120.406 120.500 0.074 0.000 2.083 360 R HA -0.097 4.520 4.340 0.462 0.000 0.237 360 R C 2.532 178.864 176.300 0.055 0.000 1.137 360 R CA 1.973 58.102 56.100 0.049 0.000 0.951 360 R CB -0.326 29.982 30.300 0.012 0.000 0.851 360 R HN 0.667 nan 8.270 nan 0.000 0.434 361 E N 0.032 120.264 120.200 0.055 0.000 2.070 361 E HA -0.164 4.463 4.350 0.462 0.000 0.197 361 E C 1.937 178.570 176.600 0.056 0.000 1.004 361 E CA 1.881 58.308 56.400 0.046 0.000 0.805 361 E CB -0.506 29.222 29.700 0.046 0.000 0.744 361 E HN 0.387 nan 8.360 nan 0.000 0.451 362 G N 0.793 109.652 108.800 0.098 0.000 2.402 362 G HA2 -0.229 4.008 3.960 0.462 0.000 0.216 362 G HA3 -0.229 4.008 3.960 0.462 0.000 0.216 362 G C 1.606 176.565 174.900 0.099 0.000 1.162 362 G CA 0.674 45.840 45.100 0.109 0.000 0.777 362 G HN 0.336 nan 8.290 nan 0.000 0.539 363 L N 0.360 121.653 121.223 0.117 0.000 2.012 363 L HA -0.113 4.505 4.340 0.462 0.000 0.210 363 L C 2.397 179.268 176.870 0.001 0.000 1.073 363 L CA 2.201 57.094 54.840 0.088 0.000 0.748 363 L CB -0.392 41.732 42.059 0.107 0.000 0.891 363 L HN 0.159 nan 8.230 nan 0.000 0.431 364 D N -0.469 119.938 120.400 0.011 0.000 2.104 364 D HA -0.210 4.707 4.640 0.462 0.000 0.194 364 D C 2.394 178.676 176.300 -0.030 0.000 0.994 364 D CA 1.717 55.711 54.000 -0.011 0.000 0.830 364 D CB -0.133 40.667 40.800 0.001 0.000 0.959 364 D HN 0.430 nan 8.370 nan 0.000 0.452 365 S N 0.361 116.052 115.700 -0.015 0.000 2.382 365 S HA -0.116 4.631 4.470 0.462 0.000 0.228 365 S C 2.144 176.729 174.600 -0.025 0.000 1.027 365 S CA 1.318 59.506 58.200 -0.020 0.000 0.991 365 S CB -0.431 62.763 63.200 -0.010 0.000 0.823 365 S HN 0.226 nan 8.310 nan 0.000 0.469 366 A N 2.214 125.008 122.820 -0.044 0.000 1.883 366 A HA -0.099 4.498 4.320 0.462 0.000 0.217 366 A C 2.299 179.681 177.584 -0.337 0.000 1.186 366 A CA 1.754 53.716 52.037 -0.125 0.000 0.624 366 A CB -0.650 18.212 19.000 -0.230 0.000 0.822 366 A HN 0.671 nan 8.150 nan 0.000 0.444 367 K N -0.801 119.382 120.400 -0.362 0.000 2.031 367 K HA -0.069 4.528 4.320 0.462 0.000 0.205 367 K C 2.297 178.844 176.600 -0.087 0.000 1.049 367 K CA 1.285 57.402 56.287 -0.283 0.000 0.939 367 K CB -0.199 32.215 32.500 -0.143 0.000 0.717 367 K HN 0.369 nan 8.250 nan 0.000 0.438 368 R N 0.423 120.888 120.500 -0.059 0.000 2.105 368 R HA -0.117 4.500 4.340 0.462 0.000 0.239 368 R C 2.481 178.765 176.300 -0.027 0.000 1.135 368 R CA 1.387 57.469 56.100 -0.030 0.000 0.967 368 R CB -0.528 29.753 30.300 -0.032 0.000 0.861 368 R HN 0.246 nan 8.270 nan 0.000 0.442 369 C N -0.162 119.118 119.300 -0.032 0.000 2.446 369 C HA -0.093 4.644 4.460 0.462 0.000 0.277 369 C C 3.119 178.126 174.990 0.028 0.000 1.275 369 C CA 1.507 60.463 59.018 -0.103 0.000 1.727 369 C CB -0.868 26.709 27.740 -0.272 0.000 2.010 369 C HN 0.678 nan 8.230 nan 0.000 0.486 370 T N -0.829 113.877 114.554 0.254 0.000 2.777 370 T HA -0.209 4.418 4.350 0.462 0.000 0.266 370 T C 1.632 176.435 174.700 0.172 0.000 1.040 370 T CA 1.523 63.839 62.100 0.360 0.000 1.141 370 T CB -0.460 68.611 68.868 0.337 0.000 0.868 370 T HN 0.667 nan 8.240 nan 0.000 0.444 371 Q N 1.097 120.955 119.800 0.096 0.000 2.020 371 Q HA 0.033 4.650 4.340 0.462 0.000 0.202 371 Q C 2.914 178.940 176.000 0.044 0.000 0.982 371 Q CA 1.525 57.366 55.803 0.064 0.000 0.838 371 Q CB -0.591 28.170 28.738 0.039 0.000 0.899 371 Q HN 0.722 nan 8.270 nan 0.000 0.423 372 A N 1.300 124.131 122.820 0.019 0.000 1.948 372 A HA -0.142 4.455 4.320 0.462 0.000 0.220 372 A C 1.458 179.047 177.584 0.008 0.000 1.177 372 A CA 0.958 52.994 52.037 -0.001 0.000 0.636 372 A CB -0.818 18.162 19.000 -0.033 0.000 0.815 372 A HN 0.435 nan 8.150 nan 0.000 0.449 373 L N 0.000 121.238 121.223 0.026 0.000 2.949 373 L HA 0.000 4.617 4.340 0.462 0.000 0.249 373 L CA 0.000 54.865 54.840 0.041 0.000 0.813 373 L CB 0.000 42.096 42.059 0.062 0.000 0.961 373 L HN 0.000 nan 8.230 nan 0.000 0.502