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 3onw_1_A DATA FIRST_RESID 32 DATA SEQUENCE REVKLLLLGA GESGKSTIVK QMKIIHEAGY SEEECKQYKA VVYSNTIQSI DATA SEQUENCE IAIIRAMGRL KIDFGDSARA DDARQLFVLA GAAEEGFMTA ELAGVIKRLW DATA SEQUENCE KDSGVQACFN RSREYLLNDS AAYYLNDLDR IAQPNYIPTQ QDVLRTRVKT DATA SEQUENCE TGIVETHFTF KDLHFKMFDV GGQRSERKKW IHCFEGVTAI IFCVALSDYD DATA SEQUENCE LVLAEDEEMN RMHESMKLFD SICNNKWFTD TSIILFLNKK DLFEEKIKKS DATA SEQUENCE PLTICYPEYA GSNTYEEAAA YIQCQFEDLN KRKDTKEIYT HFTCATDTKN DATA SEQUENCE VQFVFDAVTD VIIKNN 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.257 176.300 -0.072 0.000 0.893 32 R CA 0.000 56.060 56.100 -0.067 0.000 0.921 32 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 33 E N 2.115 122.279 120.200 -0.060 0.000 2.167 33 E HA 0.295 4.647 4.350 0.003 0.000 0.284 33 E C -1.033 175.496 176.600 -0.119 0.000 1.016 33 E CA -0.212 56.148 56.400 -0.067 0.000 0.817 33 E CB 2.113 31.781 29.700 -0.054 0.000 1.080 33 E HN 0.006 nan 8.360 nan 0.000 0.397 34 V N 4.289 124.092 119.914 -0.184 0.000 2.443 34 V HA 0.228 4.350 4.120 0.003 0.000 0.293 34 V C 0.108 176.174 176.094 -0.047 0.000 1.021 34 V CA -0.814 61.364 62.300 -0.204 0.000 0.848 34 V CB 1.750 33.257 31.823 -0.528 0.000 0.998 34 V HN 0.429 nan 8.190 nan 0.000 0.424 35 K N 5.254 125.680 120.400 0.042 0.000 2.234 35 K HA 0.650 4.972 4.320 0.003 0.000 0.277 35 K C -1.316 175.400 176.600 0.192 0.000 1.038 35 K CA -0.499 55.884 56.287 0.159 0.000 0.888 35 K CB 0.986 33.566 32.500 0.133 0.000 1.091 35 K HN 0.593 nan 8.250 nan 0.000 0.467 36 L N 5.504 126.898 121.223 0.284 0.000 2.356 36 L HA 0.378 4.720 4.340 0.003 0.000 0.277 36 L C -1.165 175.880 176.870 0.292 0.000 0.996 36 L CA -1.194 53.807 54.840 0.267 0.000 0.822 36 L CB 1.561 43.809 42.059 0.315 0.000 1.256 36 L HN 0.508 nan 8.230 nan 0.000 0.413 37 L N 5.441 126.794 121.223 0.218 0.000 2.298 37 L HA 0.460 4.802 4.340 0.003 0.000 0.284 37 L C -0.700 176.274 176.870 0.173 0.000 1.013 37 L CA -0.154 54.823 54.840 0.227 0.000 0.824 37 L CB 1.311 43.499 42.059 0.215 0.000 1.221 37 L HN 0.433 nan 8.230 nan 0.000 0.418 38 L N 6.461 127.784 121.223 0.167 0.000 2.315 38 L HA 0.390 4.732 4.340 0.003 0.000 0.283 38 L C -0.428 176.526 176.870 0.141 0.000 1.089 38 L CA 0.107 55.008 54.840 0.103 0.000 0.833 38 L CB 0.543 42.646 42.059 0.074 0.000 1.170 38 L HN 0.556 nan 8.230 nan 0.000 0.442 39 L N 3.006 124.303 121.223 0.122 0.000 2.301 39 L HA 0.981 5.323 4.340 0.003 0.000 0.264 39 L C 0.233 177.016 176.870 -0.146 0.000 1.016 39 L CA -0.754 54.175 54.840 0.149 0.000 0.821 39 L CB 2.128 44.392 42.059 0.341 0.000 1.346 39 L HN 0.687 nan 8.230 nan 0.000 0.429 40 G N 0.061 108.746 108.800 -0.192 0.000 2.333 40 G HA2 0.392 4.354 3.960 0.003 0.000 0.330 40 G HA3 0.392 4.354 3.960 0.003 0.000 0.330 40 G C -1.252 173.557 174.900 -0.150 0.000 1.465 40 G CA -0.358 44.430 45.100 -0.520 0.000 0.996 40 G HN 0.819 nan 8.290 nan 0.000 0.655 41 A N -0.372 122.380 122.820 -0.113 0.000 2.492 41 A HA 0.640 4.962 4.320 0.003 0.000 0.236 41 A C 1.482 179.074 177.584 0.013 0.000 1.078 41 A CA 1.110 53.153 52.037 0.010 0.000 0.773 41 A CB -0.083 18.942 19.000 0.042 0.000 1.023 41 A HN 2.434 nan 8.150 nan 0.000 0.504 42 G N -0.433 108.395 108.800 0.047 0.000 2.414 42 G HA2 0.380 4.342 3.960 0.003 0.000 0.236 42 G HA3 0.380 4.342 3.960 0.003 0.000 0.236 42 G C 0.306 175.224 174.900 0.030 0.000 1.293 42 G CA 0.620 45.747 45.100 0.046 0.000 0.869 42 G HN 0.999 nan 8.290 nan 0.000 0.556 43 E N -0.287 119.929 120.200 0.026 0.000 3.628 43 E HA -0.279 4.073 4.350 0.003 0.000 0.309 43 E C 1.817 178.421 176.600 0.007 0.000 0.839 43 E CA 1.337 57.749 56.400 0.019 0.000 1.123 43 E CB -1.811 27.904 29.700 0.025 0.000 1.568 43 E HN 0.835 nan 8.360 nan 0.000 0.440 44 S N -1.121 114.573 115.700 -0.009 0.000 2.496 44 S HA 0.271 4.743 4.470 0.003 0.000 0.224 44 S C 1.547 176.136 174.600 -0.019 0.000 0.996 44 S CA 1.261 59.442 58.200 -0.032 0.000 0.927 44 S CB 0.837 63.979 63.200 -0.096 0.000 0.774 44 S HN 0.949 nan 8.310 nan 0.000 0.524 45 G N 0.925 109.722 108.800 -0.006 0.000 2.173 45 G HA2 -0.162 3.800 3.960 0.003 0.000 0.142 45 G HA3 -0.162 3.800 3.960 0.003 0.000 0.142 45 G C 0.660 175.571 174.900 0.017 0.000 1.019 45 G CA 0.109 45.213 45.100 0.007 0.000 0.699 45 G HN 0.421 nan 8.290 nan 0.000 0.495 46 K N 1.019 121.425 120.400 0.009 0.000 2.002 46 K HA -0.084 4.238 4.320 0.003 0.000 0.209 46 K C 2.852 179.463 176.600 0.019 0.000 1.048 46 K CA 1.995 58.293 56.287 0.017 0.000 0.930 46 K CB -0.267 32.245 32.500 0.019 0.000 0.714 46 K HN 0.558 nan 8.250 nan 0.000 0.438 47 S N 0.276 115.985 115.700 0.015 0.000 2.453 47 S HA -0.071 4.401 4.470 0.003 0.000 0.231 47 S C 1.946 176.542 174.600 -0.006 0.000 1.005 47 S CA 1.291 59.498 58.200 0.011 0.000 0.949 47 S CB -0.358 62.854 63.200 0.020 0.000 0.774 47 S HN 0.142 nan 8.310 nan 0.000 0.510 48 T N 3.171 117.716 114.554 -0.015 0.000 2.777 48 T HA 0.069 4.421 4.350 0.003 0.000 0.266 48 T C 1.688 176.364 174.700 -0.041 0.000 1.040 48 T CA 1.213 63.290 62.100 -0.039 0.000 1.141 48 T CB -0.307 68.532 68.868 -0.048 0.000 0.868 48 T HN 0.290 nan 8.240 nan 0.000 0.444 49 I N 1.229 121.792 120.570 -0.012 0.000 2.179 49 I HA -0.116 4.056 4.170 0.003 0.000 0.242 49 I C 2.585 178.659 176.117 -0.073 0.000 1.088 49 I CA 0.948 62.240 61.300 -0.013 0.000 1.357 49 I CB -1.505 36.538 38.000 0.073 0.000 1.051 49 I HN 0.111 nan 8.210 nan 0.000 0.409 50 V N 1.216 121.103 119.914 -0.045 0.000 2.282 50 V HA -0.317 3.805 4.120 0.003 0.000 0.249 50 V C 2.560 178.601 176.094 -0.088 0.000 1.057 50 V CA 1.872 64.137 62.300 -0.057 0.000 1.032 50 V CB -0.728 31.082 31.823 -0.021 0.000 0.645 50 V HN 0.418 nan 8.190 nan 0.000 0.447 51 K N -0.743 119.625 120.400 -0.054 0.000 2.097 51 K HA -0.190 4.132 4.320 0.003 0.000 0.206 51 K C 2.296 178.843 176.600 -0.090 0.000 1.049 51 K CA 1.194 57.468 56.287 -0.022 0.000 0.933 51 K CB -0.229 32.287 32.500 0.026 0.000 0.717 51 K HN 0.447 nan 8.250 nan 0.000 0.442 52 Q N 0.101 119.818 119.800 -0.138 0.000 2.084 52 Q HA -0.086 4.256 4.340 0.003 0.000 0.202 52 Q C 2.087 177.872 176.000 -0.359 0.000 0.978 52 Q CA 1.138 56.815 55.803 -0.210 0.000 0.844 52 Q CB -0.114 28.510 28.738 -0.190 0.000 0.898 52 Q HN 0.341 nan 8.270 nan 0.000 0.426 53 M N 0.440 119.789 119.600 -0.418 0.000 2.213 53 M HA -0.139 4.344 4.480 0.003 0.000 0.263 53 M C 1.999 177.955 176.300 -0.573 0.000 1.062 53 M CA 1.272 56.176 55.300 -0.659 0.000 1.105 53 M CB -0.757 31.455 32.600 -0.646 0.000 1.385 53 M HN 0.127 nan 8.290 nan 0.000 0.417 54 K N 0.518 120.695 120.400 -0.371 0.000 2.103 54 K HA -0.058 4.264 4.320 0.003 0.000 0.204 54 K C 1.876 178.260 176.600 -0.360 0.000 1.052 54 K CA 0.941 57.024 56.287 -0.339 0.000 0.945 54 K CB 0.054 32.356 32.500 -0.330 0.000 0.722 54 K HN 0.233 nan 8.250 nan 0.000 0.443 55 I N 0.595 120.972 120.570 -0.320 0.000 2.286 55 I HA -0.239 3.933 4.170 0.003 0.000 0.245 55 I C 2.033 177.961 176.117 -0.316 0.000 1.104 55 I CA 1.046 62.190 61.300 -0.260 0.000 1.397 55 I CB -0.035 37.876 38.000 -0.149 0.000 1.072 55 I HN 0.133 nan 8.210 nan 0.000 0.417 56 I N -0.497 119.793 120.570 -0.466 0.000 2.400 56 I HA -0.205 3.967 4.170 0.003 0.000 0.248 56 I C 1.671 177.357 176.117 -0.718 0.000 1.109 56 I CA 1.437 62.349 61.300 -0.647 0.000 1.425 56 I CB -0.216 37.229 38.000 -0.925 0.000 1.094 56 I HN 0.211 nan 8.210 nan 0.000 0.425 57 H N -0.805 117.955 119.070 -0.517 0.000 2.755 57 H HA 0.315 4.872 4.556 0.003 0.000 0.273 57 H C 0.269 175.442 175.328 -0.257 0.000 1.055 57 H CA -0.198 55.567 56.048 -0.472 0.000 1.191 57 H CB 0.757 29.951 29.762 -0.946 0.000 1.536 57 H HN 0.268 nan 8.280 nan 0.000 0.529 58 E N -0.310 119.783 120.200 -0.178 0.000 2.524 58 E HA 0.552 4.904 4.350 0.003 0.000 0.219 58 E C 0.646 177.167 176.600 -0.132 0.000 0.776 58 E CA -0.248 56.088 56.400 -0.107 0.000 0.944 58 E CB 0.776 30.398 29.700 -0.131 0.000 1.719 58 E HN 0.091 nan 8.360 nan 0.000 0.384 59 A N 0.205 122.945 122.820 -0.133 0.000 2.119 59 A HA 0.306 4.628 4.320 0.003 0.000 0.216 59 A C 1.149 178.627 177.584 -0.177 0.000 1.152 59 A CA 1.472 53.435 52.037 -0.123 0.000 0.708 59 A CB -0.916 18.028 19.000 -0.092 0.000 0.805 59 A HN 0.715 nan 8.150 nan 0.000 0.460 60 G N -1.474 107.150 108.800 -0.293 0.000 2.512 60 G HA2 -0.229 3.733 3.960 0.003 0.000 0.254 60 G HA3 -0.229 3.733 3.960 0.003 0.000 0.254 60 G C -0.356 174.219 174.900 -0.542 0.000 1.199 60 G CA 0.180 45.039 45.100 -0.402 0.000 0.941 60 G HN 0.659 nan 8.290 nan 0.000 0.569 61 Y N 1.501 121.762 120.300 -0.064 0.000 2.331 61 Y HA 0.606 5.159 4.550 0.005 0.000 0.334 61 Y C 0.994 176.876 175.900 -0.030 0.000 0.960 61 Y CA -0.154 57.923 58.100 -0.037 0.000 1.130 61 Y CB 1.950 40.374 38.460 -0.060 0.000 1.164 61 Y HN 0.897 nan 8.280 nan 0.000 0.458 62 S N 0.641 116.406 115.700 0.108 0.000 2.624 62 S HA 0.109 4.581 4.470 0.003 0.000 0.263 62 S C 1.148 175.788 174.600 0.067 0.000 1.287 62 S CA -0.548 57.689 58.200 0.061 0.000 0.990 62 S CB 1.231 64.451 63.200 0.034 0.000 0.950 62 S HN 0.867 nan 8.310 nan 0.000 0.561 63 E N 0.299 120.517 120.200 0.030 0.000 2.153 63 E HA -0.172 4.181 4.350 0.003 0.000 0.194 63 E C 1.623 178.229 176.600 0.011 0.000 0.988 63 E CA 1.113 57.519 56.400 0.009 0.000 0.811 63 E CB -0.041 29.654 29.700 -0.008 0.000 0.746 63 E HN 0.679 nan 8.360 nan 0.000 0.466 64 E N 0.577 120.788 120.200 0.020 0.000 2.072 64 E HA -0.197 4.155 4.350 0.003 0.000 0.191 64 E C 1.950 178.571 176.600 0.034 0.000 0.985 64 E CA 1.024 57.434 56.400 0.016 0.000 0.801 64 E CB -0.149 29.558 29.700 0.013 0.000 0.750 64 E HN 0.427 nan 8.360 nan 0.000 0.452 65 E N 0.308 120.555 120.200 0.079 0.000 2.077 65 E HA -0.140 4.212 4.350 0.003 0.000 0.193 65 E C 2.287 179.011 176.600 0.206 0.000 0.989 65 E CA 1.095 57.583 56.400 0.147 0.000 0.800 65 E CB -0.178 29.670 29.700 0.247 0.000 0.746 65 E HN 0.181 nan 8.360 nan 0.000 0.452 66 C N 1.081 120.476 119.300 0.157 0.000 2.413 66 C HA -0.141 4.321 4.460 0.003 0.000 0.276 66 C C 2.532 177.549 174.990 0.044 0.000 1.248 66 C CA 0.721 59.797 59.018 0.096 0.000 1.742 66 C CB -0.628 27.102 27.740 -0.016 0.000 2.017 66 C HN 0.396 nan 8.230 nan 0.000 0.481 67 K N 0.192 120.586 120.400 -0.011 0.000 2.152 67 K HA -0.185 4.137 4.320 0.003 0.000 0.206 67 K C 2.097 178.664 176.600 -0.056 0.000 1.048 67 K CA 1.254 57.505 56.287 -0.060 0.000 0.933 67 K CB -0.094 32.378 32.500 -0.048 0.000 0.721 67 K HN 0.494 nan 8.250 nan 0.000 0.447 68 Q N -0.759 119.012 119.800 -0.049 0.000 2.369 68 Q HA -0.139 4.203 4.340 0.003 0.000 0.206 68 Q C 1.076 176.940 176.000 -0.226 0.000 0.963 68 Q CA 1.140 56.857 55.803 -0.144 0.000 0.894 68 Q CB 0.033 28.650 28.738 -0.203 0.000 0.965 68 Q HN 0.489 nan 8.270 nan 0.000 0.475 69 Y N 0.340 120.577 120.300 -0.105 0.000 2.490 69 Y HA 0.058 4.610 4.550 0.003 0.000 0.281 69 Y C 2.160 177.966 175.900 -0.157 0.000 1.174 69 Y CA 0.195 58.224 58.100 -0.120 0.000 1.295 69 Y CB 0.200 38.576 38.460 -0.140 0.000 1.062 69 Y HN -0.008 nan 8.280 nan 0.000 0.522 70 K N 0.573 120.921 120.400 -0.085 0.000 2.057 70 K HA -0.196 4.126 4.320 0.003 0.000 0.207 70 K C 2.286 178.663 176.600 -0.372 0.000 1.049 70 K CA 1.220 57.363 56.287 -0.239 0.000 0.931 70 K CB -0.132 32.231 32.500 -0.228 0.000 0.714 70 K HN 0.298 nan 8.250 nan 0.000 0.440 71 A N 0.529 123.241 122.820 -0.181 0.000 1.877 71 A HA -0.134 4.188 4.320 0.003 0.000 0.216 71 A C 2.192 179.738 177.584 -0.064 0.000 1.186 71 A CA 1.678 53.666 52.037 -0.083 0.000 0.620 71 A CB -0.840 18.147 19.000 -0.021 0.000 0.822 71 A HN 0.257 nan 8.150 nan 0.000 0.443 72 V N -0.230 119.648 119.914 -0.060 0.000 2.515 72 V HA -0.161 3.961 4.120 0.003 0.000 0.250 72 V C 2.349 178.386 176.094 -0.095 0.000 1.058 72 V CA 2.161 64.445 62.300 -0.028 0.000 1.064 72 V CB -0.337 31.507 31.823 0.035 0.000 0.675 72 V HN 0.312 nan 8.190 nan 0.000 0.461 73 V N -0.266 119.540 119.914 -0.180 0.000 2.295 73 V HA -0.227 3.895 4.120 0.003 0.000 0.246 73 V C 2.313 178.204 176.094 -0.339 0.000 1.049 73 V CA 2.422 64.474 62.300 -0.412 0.000 1.024 73 V CB -0.889 30.745 31.823 -0.315 0.000 0.648 73 V HN 0.608 nan 8.190 nan 0.000 0.447 74 Y N 1.424 121.591 120.300 -0.221 0.000 2.145 74 Y HA -0.203 4.349 4.550 0.004 0.000 0.286 74 Y C 2.994 178.790 175.900 -0.173 0.000 1.145 74 Y CA 1.261 59.240 58.100 -0.202 0.000 1.148 74 Y CB -1.449 36.936 38.460 -0.125 0.000 0.981 74 Y HN 0.465 nan 8.280 nan 0.000 0.507 75 S N -0.139 115.584 115.700 0.039 0.000 2.368 75 S HA -0.219 4.253 4.470 0.003 0.000 0.225 75 S C 1.758 176.342 174.600 -0.026 0.000 1.030 75 S CA 1.447 59.648 58.200 0.003 0.000 0.999 75 S CB -1.123 62.086 63.200 0.014 0.000 0.844 75 S HN 0.572 nan 8.310 nan 0.000 0.459 76 N N 1.288 119.954 118.700 -0.057 0.000 2.094 76 N HA -0.108 4.634 4.740 0.003 0.000 0.191 76 N C 1.643 177.135 175.510 -0.030 0.000 1.023 76 N CA 1.790 54.823 53.050 -0.029 0.000 0.857 76 N CB -0.462 38.007 38.487 -0.029 0.000 1.013 76 N HN 0.477 nan 8.380 nan 0.000 0.426 77 T N 1.058 115.531 114.554 -0.135 0.000 2.746 77 T HA -0.046 4.306 4.350 0.003 0.000 0.267 77 T C 1.951 176.595 174.700 -0.092 0.000 1.039 77 T CA 0.827 62.858 62.100 -0.114 0.000 1.142 77 T CB -0.111 68.651 68.868 -0.176 0.000 0.866 77 T HN 0.201 nan 8.240 nan 0.000 0.444 78 I N 0.709 121.227 120.570 -0.087 0.000 2.333 78 I HA -0.120 4.052 4.170 0.003 0.000 0.246 78 I C 2.741 178.816 176.117 -0.070 0.000 1.106 78 I CA 1.007 62.247 61.300 -0.100 0.000 1.411 78 I CB -0.397 37.537 38.000 -0.110 0.000 1.082 78 I HN 0.209 nan 8.210 nan 0.000 0.420 79 Q N 0.431 120.216 119.800 -0.026 0.000 2.112 79 Q HA -0.206 4.137 4.340 0.003 0.000 0.206 79 Q C 2.410 178.437 176.000 0.045 0.000 0.987 79 Q CA 2.090 57.903 55.803 0.017 0.000 0.858 79 Q CB -0.171 28.592 28.738 0.041 0.000 0.905 79 Q HN 0.412 nan 8.270 nan 0.000 0.420 80 S N 0.469 116.195 115.700 0.044 0.000 2.345 80 S HA -0.139 4.333 4.470 0.003 0.000 0.220 80 S C 1.857 176.515 174.600 0.096 0.000 1.031 80 S CA 1.068 59.317 58.200 0.082 0.000 0.996 80 S CB -0.217 63.016 63.200 0.055 0.000 0.882 80 S HN 0.289 nan 8.310 nan 0.000 0.445 81 I N 1.598 122.188 120.570 0.033 0.000 2.394 81 I HA -0.047 4.125 4.170 0.003 0.000 0.251 81 I C 1.775 177.933 176.117 0.068 0.000 1.136 81 I CA 0.974 62.315 61.300 0.069 0.000 1.425 81 I CB -0.202 37.809 38.000 0.018 0.000 1.079 81 I HN 0.254 nan 8.210 nan 0.000 0.425 82 I N 0.242 120.815 120.570 0.005 0.000 2.202 82 I HA -0.280 3.892 4.170 0.003 0.000 0.242 82 I C 2.609 178.796 176.117 0.117 0.000 1.091 82 I CA 1.250 62.562 61.300 0.019 0.000 1.368 82 I CB -0.640 37.329 38.000 -0.051 0.000 1.058 82 I HN 0.264 nan 8.210 nan 0.000 0.410 83 A N 1.111 124.003 122.820 0.119 0.000 1.917 83 A HA -0.225 4.097 4.320 0.003 0.000 0.219 83 A C 2.248 179.889 177.584 0.095 0.000 1.182 83 A CA 1.776 53.895 52.037 0.137 0.000 0.633 83 A CB -0.891 18.224 19.000 0.192 0.000 0.819 83 A HN 0.434 nan 8.150 nan 0.000 0.448 84 I N -0.175 120.488 120.570 0.154 0.000 2.286 84 I HA -0.192 3.980 4.170 0.003 0.000 0.245 84 I C 2.108 178.241 176.117 0.026 0.000 1.104 84 I CA 0.646 62.020 61.300 0.124 0.000 1.397 84 I CB -0.306 37.877 38.000 0.305 0.000 1.072 84 I HN 0.228 nan 8.210 nan 0.000 0.417 85 I N 0.956 121.589 120.570 0.105 0.000 2.208 85 I HA -0.273 3.899 4.170 0.003 0.000 0.245 85 I C 2.658 178.805 176.117 0.051 0.000 1.097 85 I CA 1.676 63.052 61.300 0.128 0.000 1.363 85 I CB -1.368 36.796 38.000 0.274 0.000 1.051 85 I HN 0.293 nan 8.210 nan 0.000 0.413 86 R N 0.759 121.291 120.500 0.055 0.000 2.081 86 R HA -0.124 4.218 4.340 0.003 0.000 0.235 86 R C 2.348 178.580 176.300 -0.114 0.000 1.131 86 R CA 1.613 57.714 56.100 0.001 0.000 0.960 86 R CB -0.476 29.843 30.300 0.033 0.000 0.856 86 R HN 0.385 nan 8.270 nan 0.000 0.436 87 A N 1.132 123.795 122.820 -0.263 0.000 1.933 87 A HA -0.153 4.169 4.320 0.003 0.000 0.218 87 A C 2.200 179.614 177.584 -0.284 0.000 1.175 87 A CA 1.280 53.046 52.037 -0.451 0.000 0.628 87 A CB -0.410 17.832 19.000 -1.263 0.000 0.814 87 A HN 0.195 nan 8.150 nan 0.000 0.444 88 M N -0.555 118.910 119.600 -0.225 0.000 2.149 88 M HA -0.133 4.349 4.480 0.003 0.000 0.261 88 M C 2.283 178.484 176.300 -0.164 0.000 1.064 88 M CA 1.456 56.638 55.300 -0.197 0.000 1.102 88 M CB -0.588 31.851 32.600 -0.268 0.000 1.369 88 M HN 0.521 nan 8.290 nan 0.000 0.408 89 G N 0.233 108.956 108.800 -0.127 0.000 2.421 89 G HA2 -0.195 3.767 3.960 0.003 0.000 0.216 89 G HA3 -0.195 3.767 3.960 0.003 0.000 0.216 89 G C 1.619 176.475 174.900 -0.072 0.000 1.171 89 G CA 0.613 45.662 45.100 -0.085 0.000 0.775 89 G HN 0.385 nan 8.290 nan 0.000 0.543 90 R N -0.277 120.176 120.500 -0.078 0.000 2.096 90 R HA 0.122 4.464 4.340 0.003 0.000 0.235 90 R C 2.353 178.623 176.300 -0.051 0.000 1.127 90 R CA 0.770 56.836 56.100 -0.057 0.000 0.968 90 R CB -0.353 29.913 30.300 -0.057 0.000 0.861 90 R HN 0.315 nan 8.270 nan 0.000 0.440 91 L N 0.457 121.638 121.223 -0.071 0.000 2.591 91 L HA 0.088 4.430 4.340 0.003 0.000 0.228 91 L C 0.270 177.112 176.870 -0.047 0.000 1.133 91 L CA -0.143 54.669 54.840 -0.047 0.000 0.880 91 L CB 0.063 42.096 42.059 -0.044 0.000 1.033 91 L HN 0.030 nan 8.230 nan 0.000 0.450 92 K N 1.613 121.976 120.400 -0.062 0.000 3.451 92 K HA -0.190 4.132 4.320 0.003 0.000 0.273 92 K C -0.720 175.838 176.600 -0.071 0.000 0.944 92 K CA 0.517 56.767 56.287 -0.062 0.000 0.734 92 K CB -1.507 30.970 32.500 -0.038 0.000 1.437 92 K HN 0.310 nan 8.250 nan 0.000 0.454 93 I N 1.753 122.259 120.570 -0.106 0.000 2.354 93 I HA 0.253 4.425 4.170 0.003 0.000 0.292 93 I C 0.413 176.411 176.117 -0.199 0.000 0.989 93 I CA -1.007 60.223 61.300 -0.117 0.000 1.188 93 I CB 1.379 39.316 38.000 -0.105 0.000 1.342 93 I HN 0.138 nan 8.210 nan 0.000 0.457 94 D N 5.191 125.500 120.400 -0.152 0.000 2.312 94 D HA 0.293 4.935 4.640 0.003 0.000 0.248 94 D C -0.268 175.920 176.300 -0.187 0.000 1.086 94 D CA -0.118 53.779 54.000 -0.170 0.000 0.948 94 D CB 0.903 41.681 40.800 -0.037 0.000 1.162 94 D HN 0.066 nan 8.370 nan 0.000 0.446 95 F N 0.417 120.373 119.950 0.010 0.000 2.518 95 F HA 0.182 4.711 4.527 0.003 0.000 0.359 95 F C 1.959 177.760 175.800 0.001 0.000 1.118 95 F CA -0.045 57.960 58.000 0.008 0.000 1.287 95 F CB 0.373 39.380 39.000 0.012 0.000 1.132 95 F HN 0.402 nan 8.300 nan 0.000 0.587 96 G N 1.105 110.017 108.800 0.187 0.000 2.446 96 G HA2 -0.179 3.783 3.960 0.003 0.000 0.217 96 G HA3 -0.179 3.783 3.960 0.003 0.000 0.217 96 G C -0.275 174.679 174.900 0.089 0.000 1.168 96 G CA 0.713 45.871 45.100 0.096 0.000 0.771 96 G HN 0.571 nan 8.290 nan 0.000 0.551 97 D N -1.320 119.139 120.400 0.098 0.000 2.391 97 D HA 0.436 5.078 4.640 0.003 0.000 0.245 97 D C 1.141 177.471 176.300 0.051 0.000 1.069 97 D CA -0.194 53.837 54.000 0.052 0.000 0.831 97 D CB 1.914 42.721 40.800 0.011 0.000 1.204 97 D HN 0.105 nan 8.370 nan 0.000 0.503 98 S N 0.710 116.437 115.700 0.044 0.000 2.474 98 S HA -0.145 4.327 4.470 0.003 0.000 0.235 98 S C 1.902 176.470 174.600 -0.053 0.000 0.997 98 S CA 0.481 58.705 58.200 0.039 0.000 0.949 98 S CB -0.171 63.057 63.200 0.047 0.000 0.766 98 S HN 0.507 nan 8.310 nan 0.000 0.517 99 A N 2.553 125.332 122.820 -0.069 0.000 2.019 99 A HA -0.053 4.269 4.320 0.003 0.000 0.219 99 A C 2.237 179.704 177.584 -0.194 0.000 1.164 99 A CA 0.871 52.848 52.037 -0.099 0.000 0.644 99 A CB -0.419 18.540 19.000 -0.068 0.000 0.805 99 A HN 0.333 nan 8.150 nan 0.000 0.449 100 R N -0.137 120.182 120.500 -0.302 0.000 2.152 100 R HA -0.058 4.284 4.340 0.003 0.000 0.232 100 R C 2.244 178.031 176.300 -0.854 0.000 1.117 100 R CA 1.200 56.979 56.100 -0.535 0.000 0.981 100 R CB -1.207 28.734 30.300 -0.598 0.000 0.870 100 R HN 0.550 nan 8.270 nan 0.000 0.451 101 A N 1.460 123.793 122.820 -0.811 0.000 1.933 101 A HA -0.176 4.146 4.320 0.003 0.000 0.218 101 A C 1.761 179.216 177.584 -0.215 0.000 1.175 101 A CA 1.660 53.389 52.037 -0.514 0.000 0.628 101 A CB -0.259 18.679 19.000 -0.103 0.000 0.814 101 A HN 0.190 nan 8.150 nan 0.000 0.444 102 D N -0.072 120.226 120.400 -0.169 0.000 2.117 102 D HA -0.120 4.522 4.640 0.003 0.000 0.198 102 D C 1.248 177.502 176.300 -0.077 0.000 0.982 102 D CA 1.312 55.262 54.000 -0.085 0.000 0.828 102 D CB -0.352 40.409 40.800 -0.065 0.000 0.967 102 D HN 0.331 nan 8.370 nan 0.000 0.464 103 D N 1.049 121.374 120.400 -0.125 0.000 2.126 103 D HA -0.171 4.471 4.640 0.003 0.000 0.190 103 D C 2.034 178.300 176.300 -0.057 0.000 1.001 103 D CA 1.431 55.372 54.000 -0.099 0.000 0.841 103 D CB -0.332 40.388 40.800 -0.132 0.000 0.949 103 D HN 0.132 nan 8.370 nan 0.000 0.446 104 A N 0.575 123.346 122.820 -0.081 0.000 1.902 104 A HA -0.198 4.124 4.320 0.003 0.000 0.217 104 A C 2.216 179.953 177.584 0.255 0.000 1.181 104 A CA 1.735 53.827 52.037 0.091 0.000 0.623 104 A CB -0.534 18.566 19.000 0.167 0.000 0.818 104 A HN 0.124 nan 8.150 nan 0.000 0.443 105 R N -0.953 119.642 120.500 0.158 0.000 2.091 105 R HA -0.220 4.122 4.340 0.003 0.000 0.238 105 R C 2.456 178.869 176.300 0.190 0.000 1.136 105 R CA 1.985 58.188 56.100 0.173 0.000 0.959 105 R CB -0.225 30.114 30.300 0.065 0.000 0.856 105 R HN 0.652 nan 8.270 nan 0.000 0.437 106 Q N 0.238 120.095 119.800 0.096 0.000 2.167 106 Q HA -0.133 4.209 4.340 0.003 0.000 0.202 106 Q C 1.931 177.960 176.000 0.048 0.000 0.970 106 Q CA 1.160 56.997 55.803 0.057 0.000 0.855 106 Q CB -0.179 28.564 28.738 0.007 0.000 0.911 106 Q HN 0.320 nan 8.270 nan 0.000 0.438 107 L N -0.312 120.921 121.223 0.017 0.000 2.043 107 L HA -0.153 4.189 4.340 0.003 0.000 0.212 107 L C 1.611 178.390 176.870 -0.152 0.000 1.075 107 L CA 1.871 56.642 54.840 -0.115 0.000 0.752 107 L CB -0.585 41.337 42.059 -0.228 0.000 0.891 107 L HN 0.311 nan 8.230 nan 0.000 0.432 108 F N -1.706 118.247 119.950 0.005 0.000 2.259 108 F HA -0.110 4.419 4.527 0.004 0.000 0.298 108 F C 2.241 178.044 175.800 0.005 0.000 1.088 108 F CA 1.216 59.221 58.000 0.010 0.000 1.358 108 F CB -0.688 38.322 39.000 0.016 0.000 1.040 108 F HN -0.090 nan 8.300 nan 0.000 0.505 109 V N 0.179 120.194 119.914 0.168 0.000 2.283 109 V HA -0.252 3.870 4.120 0.003 0.000 0.243 109 V C 2.330 178.452 176.094 0.048 0.000 1.039 109 V CA 1.511 63.866 62.300 0.092 0.000 1.016 109 V CB -0.711 31.153 31.823 0.067 0.000 0.650 109 V HN 0.275 nan 8.190 nan 0.000 0.449 110 L N 0.254 121.489 121.223 0.020 0.000 2.083 110 L HA -0.151 4.191 4.340 0.003 0.000 0.209 110 L C 2.717 179.576 176.870 -0.018 0.000 1.083 110 L CA 1.544 56.380 54.840 -0.007 0.000 0.752 110 L CB -0.803 41.237 42.059 -0.031 0.000 0.899 110 L HN 0.376 nan 8.230 nan 0.000 0.433 111 A N 0.296 123.094 122.820 -0.037 0.000 1.930 111 A HA -0.084 4.238 4.320 0.003 0.000 0.217 111 A C 2.391 179.976 177.584 0.002 0.000 1.175 111 A CA 1.578 53.588 52.037 -0.044 0.000 0.627 111 A CB -1.090 17.853 19.000 -0.094 0.000 0.815 111 A HN 0.431 nan 8.150 nan 0.000 0.443 112 G N -0.671 108.147 108.800 0.029 0.000 2.443 112 G HA2 0.091 4.053 3.960 0.003 0.000 0.219 112 G HA3 0.091 4.053 3.960 0.003 0.000 0.219 112 G C 1.572 176.493 174.900 0.035 0.000 1.131 112 G CA 1.082 46.209 45.100 0.045 0.000 0.775 112 G HN 0.767 nan 8.290 nan 0.000 0.547 113 A N -0.129 122.708 122.820 0.029 0.000 2.121 113 A HA 0.422 4.744 4.320 0.003 0.000 0.218 113 A C 2.022 179.624 177.584 0.030 0.000 1.154 113 A CA 1.759 53.812 52.037 0.026 0.000 0.679 113 A CB -0.380 18.634 19.000 0.023 0.000 0.795 113 A HN 1.794 nan 8.150 nan 0.000 0.458 114 A N -1.455 121.383 122.820 0.031 0.000 5.135 114 A HA -0.220 4.102 4.320 0.003 0.000 0.292 114 A C 0.775 178.398 177.584 0.065 0.000 2.079 114 A CA 1.931 53.992 52.037 0.041 0.000 0.716 114 A CB -1.718 17.305 19.000 0.038 0.000 1.208 114 A HN 1.930 nan 8.150 nan 0.000 0.351 115 E N 0.336 120.576 120.200 0.067 0.000 2.393 115 E HA -0.163 4.189 4.350 0.003 0.000 0.169 115 E C -0.124 176.560 176.600 0.140 0.000 1.591 115 E CA 1.625 58.082 56.400 0.096 0.000 0.661 115 E CB -1.619 28.152 29.700 0.120 0.000 1.097 115 E HN 0.874 nan 8.360 nan 0.000 0.356 116 E N 1.023 121.284 120.200 0.102 0.000 2.606 116 E HA 0.162 4.514 4.350 0.003 0.000 0.248 116 E C 1.263 177.952 176.600 0.147 0.000 1.005 116 E CA 1.247 57.711 56.400 0.108 0.000 0.946 116 E CB -0.288 29.449 29.700 0.060 0.000 0.928 116 E HN 0.825 nan 8.360 nan 0.000 0.494 117 G N 3.731 112.663 108.800 0.220 0.000 2.179 117 G HA2 -0.273 3.689 3.960 0.003 0.000 0.220 117 G HA3 -0.273 3.689 3.960 0.003 0.000 0.220 117 G C -0.417 174.756 174.900 0.455 0.000 0.990 117 G CA -0.061 45.181 45.100 0.236 0.000 0.646 117 G HN 0.506 nan 8.290 nan 0.000 0.517 118 F N 0.431 120.556 119.950 0.291 0.000 2.574 118 F HA 0.771 5.300 4.527 0.003 0.000 0.313 118 F C -0.374 175.415 175.800 -0.018 0.000 1.130 118 F CA -1.153 56.971 58.000 0.205 0.000 0.936 118 F CB 1.734 40.791 39.000 0.096 0.000 1.219 118 F HN 0.067 nan 8.300 nan 0.000 0.445 119 M N 6.428 125.543 119.600 -0.808 0.000 2.167 119 M HA 0.352 4.834 4.480 0.003 0.000 0.333 119 M C -0.362 175.546 176.300 -0.653 0.000 1.030 119 M CA -0.449 54.408 55.300 -0.740 0.000 0.963 119 M CB 1.279 33.268 32.600 -1.019 0.000 1.589 119 M HN 0.797 nan 8.290 nan 0.000 0.431 120 T N 2.000 116.416 114.554 -0.229 0.000 2.813 120 T HA 0.428 4.781 4.350 0.003 0.000 0.297 120 T C 1.184 175.811 174.700 -0.122 0.000 1.036 120 T CA -0.145 61.927 62.100 -0.046 0.000 1.044 120 T CB 1.189 70.095 68.868 0.063 0.000 0.993 120 T HN 0.771 nan 8.240 nan 0.000 0.535 121 A N 0.248 123.036 122.820 -0.054 0.000 1.940 121 A HA -0.113 4.209 4.320 0.003 0.000 0.219 121 A C 2.318 179.863 177.584 -0.065 0.000 1.176 121 A CA 1.944 53.944 52.037 -0.062 0.000 0.631 121 A CB -1.063 17.924 19.000 -0.023 0.000 0.814 121 A HN 1.021 nan 8.150 nan 0.000 0.446 122 E N -0.952 119.220 120.200 -0.047 0.000 2.072 122 E HA -0.132 4.220 4.350 0.003 0.000 0.190 122 E C 1.919 178.477 176.600 -0.070 0.000 0.982 122 E CA 0.949 57.321 56.400 -0.046 0.000 0.803 122 E CB -0.133 29.551 29.700 -0.027 0.000 0.755 122 E HN 0.449 nan 8.360 nan 0.000 0.453 123 L N 1.050 122.219 121.223 -0.090 0.000 2.017 123 L HA -0.125 4.217 4.340 0.003 0.000 0.208 123 L C 2.262 179.041 176.870 -0.151 0.000 1.073 123 L CA 2.198 56.964 54.840 -0.123 0.000 0.745 123 L CB -0.881 41.087 42.059 -0.152 0.000 0.894 123 L HN 0.127 nan 8.230 nan 0.000 0.432 124 A N -0.439 122.273 122.820 -0.180 0.000 1.884 124 A HA -0.217 4.105 4.320 0.003 0.000 0.219 124 A C 2.377 179.891 177.584 -0.116 0.000 1.197 124 A CA 2.129 54.059 52.037 -0.178 0.000 0.637 124 A CB -1.750 17.137 19.000 -0.188 0.000 0.827 124 A HN 0.553 nan 8.150 nan 0.000 0.450 125 G N -0.839 107.907 108.800 -0.091 0.000 2.446 125 G HA2 -0.163 3.799 3.960 0.003 0.000 0.217 125 G HA3 -0.163 3.799 3.960 0.003 0.000 0.217 125 G C 1.548 176.415 174.900 -0.056 0.000 1.168 125 G CA 1.350 46.412 45.100 -0.063 0.000 0.771 125 G HN 0.366 nan 8.290 nan 0.000 0.551 126 V N 1.162 121.037 119.914 -0.065 0.000 2.287 126 V HA -0.172 3.950 4.120 0.003 0.000 0.248 126 V C 2.820 178.886 176.094 -0.048 0.000 1.053 126 V CA 1.736 64.001 62.300 -0.059 0.000 1.027 126 V CB -0.350 31.433 31.823 -0.066 0.000 0.646 126 V HN 0.419 nan 8.190 nan 0.000 0.447 127 I N -0.710 119.822 120.570 -0.064 0.000 2.252 127 I HA -0.235 3.937 4.170 0.003 0.000 0.245 127 I C 2.540 178.670 176.117 0.020 0.000 1.102 127 I CA 1.523 62.797 61.300 -0.043 0.000 1.385 127 I CB -0.482 37.455 38.000 -0.105 0.000 1.064 127 I HN 0.248 nan 8.210 nan 0.000 0.414 128 K N 0.714 121.114 120.400 -0.001 0.000 2.063 128 K HA -0.164 4.158 4.320 0.003 0.000 0.208 128 K C 2.278 178.917 176.600 0.065 0.000 1.048 128 K CA 1.437 57.751 56.287 0.046 0.000 0.928 128 K CB -0.128 32.373 32.500 0.003 0.000 0.713 128 K HN 0.293 nan 8.250 nan 0.000 0.442 129 R N 0.449 120.962 120.500 0.021 0.000 2.115 129 R HA -0.005 4.337 4.340 0.003 0.000 0.226 129 R C 2.320 178.634 176.300 0.024 0.000 1.100 129 R CA 0.689 56.793 56.100 0.006 0.000 0.980 129 R CB -0.178 30.107 30.300 -0.024 0.000 0.875 129 R HN 0.155 nan 8.270 nan 0.000 0.445 130 L N -0.380 120.874 121.223 0.052 0.000 1.988 130 L HA -0.171 4.171 4.340 0.003 0.000 0.207 130 L C 2.466 179.435 176.870 0.165 0.000 1.071 130 L CA 1.275 56.178 54.840 0.104 0.000 0.744 130 L CB -0.606 41.519 42.059 0.110 0.000 0.893 130 L HN 0.419 nan 8.230 nan 0.000 0.433 131 W N 1.574 122.856 121.300 -0.029 0.000 2.331 131 W HA -0.305 4.357 4.660 0.004 0.000 0.291 131 W C 2.239 178.725 176.519 -0.054 0.000 1.214 131 W CA 1.610 58.920 57.345 -0.060 0.000 1.228 131 W CB 0.131 29.532 29.460 -0.097 0.000 1.135 131 W HN 0.095 nan 8.180 nan 0.000 0.537 132 K N 1.065 121.415 120.400 -0.083 0.000 2.365 132 K HA -0.077 4.245 4.320 0.003 0.000 0.197 132 K C 0.086 176.606 176.600 -0.133 0.000 1.042 132 K CA 0.531 56.713 56.287 -0.174 0.000 0.987 132 K CB -0.461 31.999 32.500 -0.066 0.000 0.779 132 K HN -0.044 nan 8.250 nan 0.000 0.484 133 D N -0.688 119.680 120.400 -0.054 0.000 2.443 133 D HA -0.057 4.585 4.640 0.003 0.000 0.239 133 D C 0.898 177.183 176.300 -0.024 0.000 1.136 133 D CA 0.439 54.443 54.000 0.006 0.000 0.879 133 D CB 1.175 42.046 40.800 0.118 0.000 1.195 133 D HN 0.185 nan 8.370 nan 0.000 0.443 134 S N 1.835 117.531 115.700 -0.007 0.000 2.423 134 S HA -0.049 4.423 4.470 0.003 0.000 0.231 134 S C 1.982 176.580 174.600 -0.004 0.000 1.014 134 S CA 0.613 58.799 58.200 -0.023 0.000 0.965 134 S CB -0.292 62.900 63.200 -0.013 0.000 0.785 134 S HN 0.577 nan 8.310 nan 0.000 0.495 135 G N 1.519 110.336 108.800 0.029 0.000 2.394 135 G HA2 -0.046 3.917 3.960 0.003 0.000 0.214 135 G HA3 -0.046 3.917 3.960 0.003 0.000 0.214 135 G C 1.416 176.317 174.900 0.002 0.000 1.176 135 G CA 0.751 45.853 45.100 0.002 0.000 0.786 135 G HN 0.438 nan 8.290 nan 0.000 0.533 136 V N 0.683 120.628 119.914 0.051 0.000 2.324 136 V HA -0.228 3.894 4.120 0.003 0.000 0.250 136 V C 3.045 179.174 176.094 0.058 0.000 1.060 136 V CA 1.959 64.309 62.300 0.083 0.000 1.042 136 V CB -0.395 31.517 31.823 0.149 0.000 0.650 136 V HN 0.284 nan 8.190 nan 0.000 0.450 137 Q N -0.317 119.453 119.800 -0.051 0.000 2.084 137 Q HA -0.143 4.200 4.340 0.003 0.000 0.202 137 Q C 2.479 178.523 176.000 0.074 0.000 0.978 137 Q CA 1.965 57.723 55.803 -0.074 0.000 0.844 137 Q CB -0.791 27.835 28.738 -0.187 0.000 0.898 137 Q HN 0.656 nan 8.270 nan 0.000 0.426 138 A N 0.281 123.125 122.820 0.039 0.000 1.908 138 A HA -0.227 4.095 4.320 0.003 0.000 0.218 138 A C 2.523 180.159 177.584 0.087 0.000 1.181 138 A CA 1.714 53.779 52.037 0.046 0.000 0.627 138 A CB -1.201 17.808 19.000 0.015 0.000 0.818 138 A HN 0.524 nan 8.150 nan 0.000 0.445 139 C N -1.751 117.615 119.300 0.110 0.000 2.446 139 C HA -0.032 4.430 4.460 0.003 0.000 0.277 139 C C 2.421 177.605 174.990 0.322 0.000 1.275 139 C CA 0.977 60.095 59.018 0.166 0.000 1.727 139 C CB -1.559 26.233 27.740 0.087 0.000 2.010 139 C HN 0.654 nan 8.230 nan 0.000 0.486 140 F N 2.645 122.702 119.950 0.178 0.000 2.126 140 F HA -0.089 4.439 4.527 0.003 0.000 0.299 140 F C 2.030 177.903 175.800 0.121 0.000 1.096 140 F CA 2.147 60.275 58.000 0.213 0.000 1.255 140 F CB -0.663 38.441 39.000 0.173 0.000 0.997 140 F HN 0.235 nan 8.300 nan 0.000 0.479 141 N N 0.620 119.324 118.700 0.007 0.000 2.453 141 N HA -0.087 4.655 4.740 0.003 0.000 0.183 141 N C 1.108 176.546 175.510 -0.119 0.000 1.041 141 N CA 0.792 53.770 53.050 -0.120 0.000 0.900 141 N CB -0.345 38.147 38.487 0.008 0.000 0.961 141 N HN 0.421 nan 8.380 nan 0.000 0.443 142 R N 0.322 120.805 120.500 -0.029 0.000 2.480 142 R HA 0.141 4.483 4.340 0.003 0.000 0.277 142 R C 1.514 177.751 176.300 -0.104 0.000 1.008 142 R CA -0.044 56.051 56.100 -0.009 0.000 1.090 142 R CB 0.117 30.470 30.300 0.089 0.000 1.234 142 R HN 0.192 nan 8.270 nan 0.000 0.549 143 S N 1.374 116.866 115.700 -0.348 0.000 2.420 143 S HA -0.273 4.199 4.470 0.003 0.000 0.237 143 S C 1.909 176.109 174.600 -0.666 0.000 1.023 143 S CA 1.217 58.909 58.200 -0.846 0.000 0.991 143 S CB -0.297 62.497 63.200 -0.677 0.000 0.792 143 S HN 0.505 nan 8.310 nan 0.000 0.488 144 R N 1.696 121.978 120.500 -0.363 0.000 2.293 144 R HA -0.022 4.320 4.340 0.003 0.000 0.219 144 R C 1.369 177.567 176.300 -0.171 0.000 1.091 144 R CA 1.553 57.503 56.100 -0.250 0.000 1.004 144 R CB -0.543 29.636 30.300 -0.202 0.000 0.865 144 R HN 0.559 nan 8.270 nan 0.000 0.469 145 E N 0.018 120.141 120.200 -0.128 0.000 2.442 145 E HA 0.005 4.357 4.350 0.003 0.000 0.195 145 E C -0.289 176.392 176.600 0.136 0.000 1.030 145 E CA 0.433 56.854 56.400 0.034 0.000 0.869 145 E CB 0.118 29.892 29.700 0.123 0.000 0.857 145 E HN 0.525 nan 8.360 nan 0.000 0.505 146 Y N -2.305 117.990 120.300 -0.009 0.000 2.974 146 Y HA 0.528 5.080 4.550 0.003 0.000 0.310 146 Y C -0.951 174.956 175.900 0.012 0.000 1.526 146 Y CA -1.548 56.558 58.100 0.009 0.000 1.087 146 Y CB 0.729 39.202 38.460 0.021 0.000 1.404 146 Y HN -0.320 nan 8.280 nan 0.000 0.491 147 L N 2.847 124.174 121.223 0.173 0.000 2.297 147 L HA 0.453 4.795 4.340 0.003 0.000 0.277 147 L C -1.249 175.687 176.870 0.109 0.000 1.040 147 L CA -0.466 54.414 54.840 0.066 0.000 0.867 147 L CB 1.097 43.212 42.059 0.094 0.000 1.244 147 L HN 0.474 nan 8.230 nan 0.000 0.433 148 L N 4.139 125.345 121.223 -0.029 0.000 2.313 148 L HA 0.408 4.750 4.340 0.003 0.000 0.283 148 L C 0.105 177.007 176.870 0.053 0.000 1.013 148 L CA -0.308 54.574 54.840 0.070 0.000 0.816 148 L CB 1.500 43.581 42.059 0.038 0.000 1.236 148 L HN 0.615 nan 8.230 nan 0.000 0.419 149 N N 1.711 120.468 118.700 0.094 0.000 2.416 149 N HA -0.008 4.734 4.740 0.003 0.000 0.246 149 N C -0.056 175.499 175.510 0.075 0.000 1.260 149 N CA -0.062 53.033 53.050 0.075 0.000 0.897 149 N CB 0.466 39.005 38.487 0.086 0.000 1.110 149 N HN 0.529 nan 8.380 nan 0.000 0.439 150 D N 0.358 120.785 120.400 0.045 0.000 2.352 150 D HA -0.007 4.635 4.640 0.003 0.000 0.232 150 D C 0.279 176.591 176.300 0.021 0.000 1.055 150 D CA 0.489 54.514 54.000 0.041 0.000 0.891 150 D CB -0.072 40.739 40.800 0.019 0.000 0.897 150 D HN 0.555 nan 8.370 nan 0.000 0.529 151 S N -0.075 115.635 115.700 0.018 0.000 2.535 151 S HA 0.154 4.626 4.470 0.003 0.000 0.214 151 S C 1.941 176.557 174.600 0.027 0.000 0.980 151 S CA 0.063 58.228 58.200 -0.059 0.000 0.907 151 S CB 0.724 63.886 63.200 -0.063 0.000 0.790 151 S HN 0.296 nan 8.310 nan 0.000 0.510 152 A N 2.228 125.110 122.820 0.103 0.000 1.858 152 A HA 0.041 4.363 4.320 0.003 0.000 0.216 152 A C 2.355 179.894 177.584 -0.075 0.000 1.190 152 A CA 1.742 53.827 52.037 0.081 0.000 0.617 152 A CB -1.197 17.909 19.000 0.176 0.000 0.827 152 A HN 0.518 nan 8.150 nan 0.000 0.443 153 A N -1.668 121.188 122.820 0.061 0.000 1.933 153 A HA -0.128 4.194 4.320 0.003 0.000 0.218 153 A C 2.148 179.681 177.584 -0.086 0.000 1.175 153 A CA 1.742 53.774 52.037 -0.008 0.000 0.628 153 A CB -0.868 18.322 19.000 0.318 0.000 0.814 153 A HN 0.784 nan 8.150 nan 0.000 0.444 154 Y N -0.907 119.289 120.300 -0.173 0.000 2.128 154 Y HA -0.292 4.260 4.550 0.004 0.000 0.284 154 Y C 2.196 177.930 175.900 -0.277 0.000 1.154 154 Y CA 2.253 60.200 58.100 -0.255 0.000 1.149 154 Y CB -0.407 37.816 38.460 -0.394 0.000 0.976 154 Y HN 0.362 nan 8.280 nan 0.000 0.505 155 Y N -0.197 120.068 120.300 -0.058 0.000 2.184 155 Y HA -0.145 4.407 4.550 0.003 0.000 0.290 155 Y C 2.379 178.055 175.900 -0.374 0.000 1.129 155 Y CA 1.398 59.387 58.100 -0.186 0.000 1.144 155 Y CB -0.917 37.503 38.460 -0.068 0.000 0.995 155 Y HN 0.090 nan 8.280 nan 0.000 0.513 156 L N -0.113 120.869 121.223 -0.402 0.000 2.191 156 L HA -0.225 4.117 4.340 0.003 0.000 0.212 156 L C 1.693 178.119 176.870 -0.740 0.000 1.103 156 L CA 1.088 55.404 54.840 -0.872 0.000 0.769 156 L CB -0.447 40.512 42.059 -1.833 0.000 0.908 156 L HN 0.230 nan 8.230 nan 0.000 0.438 157 N N -0.409 118.041 118.700 -0.417 0.000 2.494 157 N HA -0.091 4.651 4.740 0.003 0.000 0.182 157 N C 0.388 175.811 175.510 -0.144 0.000 1.076 157 N CA 0.808 53.798 53.050 -0.100 0.000 0.908 157 N CB 0.037 38.522 38.487 -0.004 0.000 0.967 157 N HN 0.256 nan 8.380 nan 0.000 0.449 158 D N -0.208 120.050 120.400 -0.238 0.000 2.525 158 D HA 0.195 4.837 4.640 0.003 0.000 0.229 158 D C 1.548 177.739 176.300 -0.181 0.000 1.202 158 D CA -0.129 53.740 54.000 -0.218 0.000 0.828 158 D CB 0.172 40.779 40.800 -0.322 0.000 1.008 158 D HN 0.114 nan 8.370 nan 0.000 0.493 159 L N 0.164 121.286 121.223 -0.168 0.000 2.083 159 L HA -0.158 4.184 4.340 0.003 0.000 0.209 159 L C 1.766 178.549 176.870 -0.146 0.000 1.083 159 L CA 1.029 55.767 54.840 -0.170 0.000 0.752 159 L CB -0.046 41.925 42.059 -0.146 0.000 0.899 159 L HN 0.005 nan 8.230 nan 0.000 0.433 160 D N -0.152 120.188 120.400 -0.100 0.000 2.092 160 D HA -0.237 4.405 4.640 0.003 0.000 0.193 160 D C 2.213 178.465 176.300 -0.080 0.000 0.994 160 D CA 1.322 55.276 54.000 -0.077 0.000 0.828 160 D CB -0.143 40.629 40.800 -0.048 0.000 0.963 160 D HN 0.220 nan 8.370 nan 0.000 0.450 161 R N 0.304 120.756 120.500 -0.080 0.000 2.081 161 R HA -0.048 4.294 4.340 0.003 0.000 0.235 161 R C 2.461 178.688 176.300 -0.121 0.000 1.131 161 R CA 0.841 56.916 56.100 -0.041 0.000 0.960 161 R CB -0.255 30.041 30.300 -0.007 0.000 0.856 161 R HN 0.163 nan 8.270 nan 0.000 0.436 162 I N 0.383 120.762 120.570 -0.318 0.000 2.406 162 I HA -0.112 4.060 4.170 0.003 0.000 0.249 162 I C 2.265 178.097 176.117 -0.475 0.000 1.122 162 I CA 0.983 61.828 61.300 -0.758 0.000 1.431 162 I CB -0.086 37.584 38.000 -0.550 0.000 1.087 162 I HN 0.271 nan 8.210 nan 0.000 0.424 163 A N -0.280 122.371 122.820 -0.282 0.000 2.119 163 A HA -0.064 4.258 4.320 0.003 0.000 0.217 163 A C 1.157 178.618 177.584 -0.205 0.000 1.153 163 A CA 0.308 52.177 52.037 -0.280 0.000 0.692 163 A CB -0.446 18.401 19.000 -0.256 0.000 0.799 163 A HN 0.394 nan 8.150 nan 0.000 0.458 164 Q N 0.259 120.002 119.800 -0.094 0.000 2.330 164 Q HA 0.087 4.429 4.340 0.003 0.000 0.279 164 Q C -1.518 174.492 176.000 0.016 0.000 1.024 164 Q CA -1.169 54.619 55.803 -0.025 0.000 0.900 164 Q CB 0.624 29.384 28.738 0.037 0.000 1.221 164 Q HN 0.275 nan 8.270 nan 0.000 0.396 165 P HA -0.146 nan 4.420 nan 0.000 0.234 165 P C -0.018 177.377 177.300 0.159 0.000 1.167 165 P CA 1.122 64.255 63.100 0.055 0.000 0.763 165 P CB 0.284 32.092 31.700 0.179 0.000 0.835 166 N N -1.408 117.369 118.700 0.129 0.000 2.236 166 N HA -0.082 4.660 4.740 0.003 0.000 0.196 166 N C 0.439 176.017 175.510 0.112 0.000 1.114 166 N CA -0.537 52.578 53.050 0.109 0.000 0.859 166 N CB -0.951 37.583 38.487 0.077 0.000 0.982 166 N HN 0.109 nan 8.380 nan 0.000 0.493 167 Y N 2.449 122.766 120.300 0.027 0.000 2.810 167 Y HA 0.122 4.675 4.550 0.004 0.000 0.332 167 Y C -0.252 175.649 175.900 0.002 0.000 1.243 167 Y CA -0.047 58.063 58.100 0.017 0.000 1.537 167 Y CB 0.208 38.689 38.460 0.035 0.000 1.265 167 Y HN -0.030 nan 8.280 nan 0.000 0.572 168 I N 9.353 129.583 120.570 -0.567 0.000 2.418 168 I HA 0.311 4.483 4.170 0.003 0.000 0.287 168 I C -2.330 173.296 176.117 -0.818 0.000 1.008 168 I CA -2.350 58.587 61.300 -0.605 0.000 1.104 168 I CB 1.707 39.559 38.000 -0.246 0.000 1.264 168 I HN 0.545 nan 8.210 nan 0.000 0.438 169 P HA 0.047 nan 4.420 nan 0.000 0.266 169 P C 0.100 177.293 177.300 -0.178 0.000 1.215 169 P CA -0.103 62.745 63.100 -0.420 0.000 0.763 169 P CB 0.272 31.839 31.700 -0.222 0.000 0.806 170 T N -0.120 114.401 114.554 -0.055 0.000 2.701 170 T HA -0.000 4.352 4.350 0.003 0.000 0.303 170 T C 1.289 175.948 174.700 -0.068 0.000 1.030 170 T CA -0.157 61.925 62.100 -0.031 0.000 1.010 170 T CB 0.430 69.315 68.868 0.029 0.000 1.007 170 T HN 0.386 nan 8.240 nan 0.000 0.532 171 Q N -0.383 119.378 119.800 -0.065 0.000 2.124 171 Q HA -0.197 4.145 4.340 0.003 0.000 0.202 171 Q C 2.429 178.338 176.000 -0.152 0.000 0.977 171 Q CA 1.665 57.402 55.803 -0.110 0.000 0.850 171 Q CB -0.191 28.528 28.738 -0.032 0.000 0.901 171 Q HN 0.813 nan 8.270 nan 0.000 0.429 172 Q N 0.599 120.354 119.800 -0.076 0.000 2.084 172 Q HA -0.183 4.159 4.340 0.003 0.000 0.202 172 Q C 1.258 177.177 176.000 -0.135 0.000 0.978 172 Q CA 2.021 57.769 55.803 -0.092 0.000 0.844 172 Q CB -0.082 28.668 28.738 0.020 0.000 0.898 172 Q HN 0.407 nan 8.270 nan 0.000 0.426 173 D N -0.819 119.610 120.400 0.049 0.000 2.116 173 D HA -0.163 4.479 4.640 0.003 0.000 0.193 173 D C 1.850 178.126 176.300 -0.041 0.000 0.998 173 D CA 1.565 55.671 54.000 0.176 0.000 0.836 173 D CB -0.325 40.654 40.800 0.299 0.000 0.951 173 D HN 0.177 nan 8.370 nan 0.000 0.449 174 V N 0.818 120.567 119.914 -0.275 0.000 2.358 174 V HA -0.192 3.930 4.120 0.003 0.000 0.246 174 V C 2.406 178.136 176.094 -0.606 0.000 1.047 174 V CA 0.914 62.824 62.300 -0.651 0.000 1.035 174 V CB -0.385 30.782 31.823 -1.092 0.000 0.658 174 V HN 0.139 nan 8.190 nan 0.000 0.452 175 L N 0.168 121.121 121.223 -0.450 0.000 2.083 175 L HA -0.088 4.254 4.340 0.003 0.000 0.209 175 L C 2.472 179.167 176.870 -0.290 0.000 1.083 175 L CA 1.856 56.500 54.840 -0.326 0.000 0.752 175 L CB -0.779 41.127 42.059 -0.254 0.000 0.899 175 L HN 0.162 nan 8.230 nan 0.000 0.433 176 R N -0.058 120.233 120.500 -0.348 0.000 2.235 176 R HA 0.035 4.377 4.340 0.003 0.000 0.213 176 R C 0.752 177.002 176.300 -0.084 0.000 1.059 176 R CA 0.733 56.608 56.100 -0.374 0.000 0.997 176 R CB -1.530 28.250 30.300 -0.867 0.000 0.884 176 R HN 0.599 nan 8.270 nan 0.000 0.462 177 T N -0.090 114.456 114.554 -0.014 0.000 2.903 177 T HA 0.192 4.544 4.350 0.003 0.000 0.314 177 T C 0.206 174.944 174.700 0.063 0.000 1.078 177 T CA -0.331 61.824 62.100 0.092 0.000 1.114 177 T CB 0.935 69.835 68.868 0.054 0.000 0.987 177 T HN 0.091 nan 8.240 nan 0.000 0.548 178 R N 1.425 121.984 120.500 0.099 0.000 2.371 178 R HA 0.571 4.913 4.340 0.003 0.000 0.312 178 R C -0.457 175.889 176.300 0.076 0.000 0.980 178 R CA -0.878 55.267 56.100 0.076 0.000 0.867 178 R CB 1.720 32.069 30.300 0.080 0.000 1.163 178 R HN 0.726 nan 8.270 nan 0.000 0.492 179 V N -0.778 119.181 119.914 0.075 0.000 2.850 179 V HA 0.548 4.670 4.120 0.003 0.000 0.315 179 V C 0.091 176.218 176.094 0.055 0.000 1.064 179 V CA -1.205 61.137 62.300 0.069 0.000 0.979 179 V CB 1.836 33.710 31.823 0.085 0.000 1.039 179 V HN 0.532 nan 8.190 nan 0.000 0.452 180 K N 1.182 121.609 120.400 0.046 0.000 2.202 180 K HA 0.630 4.952 4.320 0.003 0.000 0.264 180 K C -0.249 176.374 176.600 0.038 0.000 1.010 180 K CA -0.188 56.124 56.287 0.041 0.000 0.940 180 K CB 1.177 33.699 32.500 0.036 0.000 0.983 180 K HN 0.983 nan 8.250 nan 0.000 0.475 181 T N 0.125 114.700 114.554 0.036 0.000 2.906 181 T HA 0.229 4.581 4.350 0.003 0.000 0.295 181 T C -0.679 174.036 174.700 0.026 0.000 1.075 181 T CA -0.855 61.265 62.100 0.032 0.000 1.005 181 T CB 1.752 70.641 68.868 0.035 0.000 1.136 181 T HN 0.350 nan 8.240 nan 0.000 0.498 182 T N 2.681 117.248 114.554 0.022 0.000 2.891 182 T HA 0.557 4.909 4.350 0.003 0.000 0.315 182 T C 1.086 175.793 174.700 0.013 0.000 1.054 182 T CA 0.302 62.412 62.100 0.016 0.000 0.958 182 T CB -0.134 68.742 68.868 0.014 0.000 1.008 182 T HN 1.125 nan 8.240 nan 0.000 0.521 183 G N 4.138 112.942 108.800 0.007 0.000 2.582 183 G HA2 -0.263 3.699 3.960 0.003 0.000 0.288 183 G HA3 -0.263 3.699 3.960 0.003 0.000 0.288 183 G C -0.053 174.846 174.900 -0.002 0.000 1.247 183 G CA -0.380 44.715 45.100 -0.008 0.000 0.972 183 G HN 0.772 nan 8.290 nan 0.000 0.557 184 I N 0.426 120.991 120.570 -0.009 0.000 2.775 184 I HA 0.324 4.496 4.170 0.003 0.000 0.290 184 I C 0.883 177.034 176.117 0.056 0.000 1.203 184 I CA 0.241 61.559 61.300 0.029 0.000 1.433 184 I CB 0.663 38.698 38.000 0.058 0.000 1.354 184 I HN 0.410 nan 8.210 nan 0.000 0.579 185 V N 5.709 125.660 119.914 0.063 0.000 2.513 185 V HA 0.490 4.612 4.120 0.003 0.000 0.299 185 V C -0.123 175.959 176.094 -0.019 0.000 1.035 185 V CA -0.667 61.649 62.300 0.026 0.000 0.889 185 V CB 1.639 33.473 31.823 0.018 0.000 0.988 185 V HN 0.784 nan 8.190 nan 0.000 0.440 186 E N 2.413 122.552 120.200 -0.101 0.000 2.260 186 E HA 0.536 4.888 4.350 0.003 0.000 0.266 186 E C -1.017 175.457 176.600 -0.210 0.000 0.887 186 E CA -0.467 55.761 56.400 -0.287 0.000 0.777 186 E CB 2.045 31.463 29.700 -0.471 0.000 1.205 186 E HN 0.853 nan 8.360 nan 0.000 0.414 187 T N 1.168 115.599 114.554 -0.204 0.000 2.855 187 T HA 0.493 4.845 4.350 0.003 0.000 0.281 187 T C -0.240 174.367 174.700 -0.154 0.000 1.007 187 T CA -0.916 61.050 62.100 -0.223 0.000 1.009 187 T CB 1.140 69.944 68.868 -0.106 0.000 0.983 187 T HN 0.468 nan 8.240 nan 0.000 0.455 188 H N 1.317 120.389 119.070 0.004 0.000 2.524 188 H HA 0.764 5.322 4.556 0.003 0.000 0.353 188 H C -1.137 174.276 175.328 0.142 0.000 1.136 188 H CA -1.187 54.846 56.048 -0.026 0.000 1.193 188 H CB 1.562 31.301 29.762 -0.038 0.000 1.558 188 H HN 0.806 nan 8.280 nan 0.000 0.515 189 F N -1.225 118.845 119.950 0.200 0.000 2.693 189 F HA 0.509 5.036 4.527 0.001 0.000 0.309 189 F C -1.453 174.482 175.800 0.225 0.000 1.129 189 F CA -1.036 57.057 58.000 0.156 0.000 0.948 189 F CB 1.426 40.454 39.000 0.047 0.000 1.315 189 F HN 0.391 nan 8.300 nan 0.000 0.447 190 T N 2.764 117.545 114.554 0.377 0.000 2.794 190 T HA 0.653 5.005 4.350 0.003 0.000 0.280 190 T C -1.787 173.191 174.700 0.463 0.000 0.987 190 T CA -0.238 62.008 62.100 0.243 0.000 0.993 190 T CB 1.141 70.019 68.868 0.018 0.000 0.939 190 T HN 0.606 nan 8.240 nan 0.000 0.449 191 F N 2.498 122.608 119.950 0.266 0.000 2.588 191 F HA 0.393 4.923 4.527 0.005 0.000 0.314 191 F C -0.095 175.818 175.800 0.189 0.000 1.134 191 F CA -1.553 56.578 58.000 0.219 0.000 0.961 191 F CB 1.332 40.407 39.000 0.124 0.000 1.239 191 F HN 0.614 nan 8.300 nan 0.000 0.448 192 K N 5.235 125.345 120.400 -0.484 0.000 3.177 192 K HA -0.252 4.070 4.320 0.003 0.000 0.266 192 K C -0.368 176.115 176.600 -0.194 0.000 0.937 192 K CA 1.306 57.338 56.287 -0.426 0.000 0.702 192 K CB -1.131 30.995 32.500 -0.624 0.000 1.365 192 K HN 0.852 nan 8.250 nan 0.000 0.466 193 D N -1.356 118.968 120.400 -0.127 0.000 2.911 193 D HA -0.223 4.419 4.640 0.003 0.000 0.227 193 D C -0.252 175.944 176.300 -0.173 0.000 1.164 193 D CA 1.371 55.293 54.000 -0.130 0.000 0.782 193 D CB -0.824 39.914 40.800 -0.104 0.000 1.094 193 D HN 0.387 nan 8.370 nan 0.000 0.425 194 L N 0.386 121.503 121.223 -0.177 0.000 2.346 194 L HA 0.351 4.693 4.340 0.003 0.000 0.274 194 L C 0.598 177.265 176.870 -0.338 0.000 1.007 194 L CA -0.823 53.843 54.840 -0.290 0.000 0.818 194 L CB 1.953 43.745 42.059 -0.445 0.000 1.284 194 L HN -0.045 nan 8.230 nan 0.000 0.424 195 H N 3.145 122.068 119.070 -0.245 0.000 2.820 195 H HA 0.248 4.804 4.556 0.001 0.000 0.278 195 H C -0.862 174.275 175.328 -0.318 0.000 1.142 195 H CA -0.171 55.766 56.048 -0.185 0.000 1.346 195 H CB 0.397 30.085 29.762 -0.123 0.000 1.438 195 H HN 0.256 nan 8.280 nan 0.000 0.473 196 F N 2.560 122.362 119.950 -0.245 0.000 2.410 196 F HA 0.209 4.737 4.527 0.002 0.000 0.348 196 F C 0.789 176.383 175.800 -0.344 0.000 1.106 196 F CA -0.296 57.463 58.000 -0.403 0.000 1.163 196 F CB 0.937 39.353 39.000 -0.973 0.000 1.129 196 F HN 0.176 nan 8.300 nan 0.000 0.516 197 K N 4.776 125.178 120.400 0.003 0.000 2.449 197 K HA 0.377 4.699 4.320 0.003 0.000 0.257 197 K C -0.714 175.856 176.600 -0.050 0.000 0.989 197 K CA -0.443 55.806 56.287 -0.063 0.000 0.916 197 K CB 1.643 34.157 32.500 0.025 0.000 1.136 197 K HN 0.615 nan 8.250 nan 0.000 0.439 198 M N 4.652 124.163 119.600 -0.149 0.000 2.061 198 M HA 0.370 4.852 4.480 0.003 0.000 0.346 198 M C -1.528 174.671 176.300 -0.168 0.000 1.112 198 M CA -0.565 54.724 55.300 -0.018 0.000 1.021 198 M CB 0.322 32.970 32.600 0.080 0.000 1.530 198 M HN 0.404 nan 8.290 nan 0.000 0.437 199 F N 2.964 122.959 119.950 0.076 0.000 2.415 199 F HA 0.328 4.857 4.527 0.004 0.000 0.348 199 F C 0.037 175.868 175.800 0.051 0.000 1.119 199 F CA -0.600 57.430 58.000 0.050 0.000 1.069 199 F CB 1.024 40.045 39.000 0.035 0.000 1.124 199 F HN 0.460 nan 8.300 nan 0.000 0.472 200 D N 3.159 123.671 120.400 0.186 0.000 2.453 200 D HA 0.279 4.921 4.640 0.003 0.000 0.238 200 D C 0.505 176.869 176.300 0.108 0.000 1.088 200 D CA -0.338 53.742 54.000 0.134 0.000 0.854 200 D CB 1.557 42.404 40.800 0.079 0.000 1.076 200 D HN 0.269 nan 8.370 nan 0.000 0.533 201 V N 3.486 123.456 119.914 0.093 0.000 2.427 201 V HA 0.159 4.281 4.120 0.003 0.000 0.248 201 V C 1.702 177.807 176.094 0.019 0.000 1.051 201 V CA 1.397 63.681 62.300 -0.027 0.000 1.048 201 V CB -1.517 30.166 31.823 -0.233 0.000 0.666 201 V HN 0.938 nan 8.190 nan 0.000 0.456 202 G N -0.281 108.575 108.800 0.093 0.000 2.693 202 G HA2 -0.076 3.886 3.960 0.003 0.000 0.226 202 G HA3 -0.076 3.886 3.960 0.003 0.000 0.226 202 G C 0.606 175.574 174.900 0.113 0.000 1.354 202 G CA -0.166 44.987 45.100 0.088 0.000 0.873 202 G HN 0.857 nan 8.290 nan 0.000 0.562 203 G N -0.646 108.209 108.800 0.092 0.000 2.985 203 G HA2 0.366 4.328 3.960 0.003 0.000 0.209 203 G HA3 0.366 4.328 3.960 0.003 0.000 0.209 203 G C 0.657 175.615 174.900 0.097 0.000 1.165 203 G CA 1.065 46.226 45.100 0.102 0.000 0.776 203 G HN 0.689 nan 8.290 nan 0.000 0.541 204 Q N 0.602 120.446 119.800 0.073 0.000 2.296 204 Q HA 0.279 4.621 4.340 0.003 0.000 0.262 204 Q C 0.501 176.541 176.000 0.067 0.000 0.981 204 Q CA -0.158 55.677 55.803 0.053 0.000 0.905 204 Q CB 0.954 29.703 28.738 0.019 0.000 1.186 204 Q HN 0.234 nan 8.270 nan 0.000 0.399 205 R N 1.674 122.223 120.500 0.082 0.000 2.489 205 R HA 0.214 4.557 4.340 0.003 0.000 0.287 205 R C -0.786 175.559 176.300 0.075 0.000 1.053 205 R CA 0.356 56.527 56.100 0.118 0.000 1.036 205 R CB 0.383 30.746 30.300 0.105 0.000 0.966 205 R HN 0.597 nan 8.270 nan 0.000 0.432 206 S N 2.880 118.652 115.700 0.121 0.000 2.526 206 S HA 0.227 4.699 4.470 0.003 0.000 0.293 206 S C -0.983 173.690 174.600 0.123 0.000 1.092 206 S CA -0.879 57.306 58.200 -0.026 0.000 0.980 206 S CB 2.003 64.936 63.200 -0.446 0.000 1.048 206 S HN 0.571 nan 8.310 nan 0.000 0.483 207 E N 1.094 121.326 120.200 0.052 0.000 2.408 207 E HA 0.087 4.439 4.350 0.003 0.000 0.259 207 E C 1.198 177.897 176.600 0.165 0.000 1.110 207 E CA -0.331 56.129 56.400 0.100 0.000 0.929 207 E CB 0.560 30.285 29.700 0.041 0.000 0.971 207 E HN 0.522 nan 8.360 nan 0.000 0.438 208 R N 1.709 122.307 120.500 0.164 0.000 2.139 208 R HA -0.251 4.091 4.340 0.003 0.000 0.243 208 R C 1.744 178.098 176.300 0.090 0.000 1.145 208 R CA 1.820 58.023 56.100 0.171 0.000 0.976 208 R CB 0.053 30.409 30.300 0.092 0.000 0.866 208 R HN 0.203 nan 8.270 nan 0.000 0.449 209 K N 0.732 121.121 120.400 -0.019 0.000 2.062 209 K HA -0.055 4.267 4.320 0.003 0.000 0.205 209 K C 1.807 178.200 176.600 -0.346 0.000 1.051 209 K CA 1.572 57.741 56.287 -0.197 0.000 0.941 209 K CB 0.079 32.491 32.500 -0.147 0.000 0.719 209 K HN 0.107 nan 8.250 nan 0.000 0.440 210 K N -1.223 119.073 120.400 -0.174 0.000 2.097 210 K HA -0.150 4.172 4.320 0.003 0.000 0.206 210 K C 2.003 178.426 176.600 -0.295 0.000 1.049 210 K CA 1.791 57.959 56.287 -0.198 0.000 0.933 210 K CB -0.248 32.100 32.500 -0.253 0.000 0.717 210 K HN 0.225 nan 8.250 nan 0.000 0.442 211 W N 0.926 122.093 121.300 -0.222 0.000 2.355 211 W HA -0.160 4.502 4.660 0.003 0.000 0.309 211 W C 1.862 178.072 176.519 -0.515 0.000 1.206 211 W CA 0.106 57.185 57.345 -0.444 0.000 1.284 211 W CB -0.101 29.196 29.460 -0.272 0.000 1.145 211 W HN -0.010 nan 8.180 nan 0.000 0.502 212 I N -0.123 120.495 120.570 0.081 0.000 2.208 212 I HA -0.320 3.852 4.170 0.003 0.000 0.245 212 I C 2.223 178.452 176.117 0.186 0.000 1.097 212 I CA 1.788 63.240 61.300 0.254 0.000 1.363 212 I CB -1.812 36.268 38.000 0.133 0.000 1.051 212 I HN 0.148 nan 8.210 nan 0.000 0.413 213 H N -0.108 118.990 119.070 0.046 0.000 2.353 213 H HA -0.101 4.457 4.556 0.004 0.000 0.300 213 H C 2.580 177.830 175.328 -0.130 0.000 1.090 213 H CA 1.430 57.458 56.048 -0.034 0.000 1.327 213 H CB -0.729 28.984 29.762 -0.083 0.000 1.383 213 H HN 0.319 nan 8.280 nan 0.000 0.508 214 C N 0.403 119.628 119.300 -0.126 0.000 2.432 214 C HA -0.137 4.325 4.460 0.003 0.000 0.277 214 C C 2.847 177.789 174.990 -0.080 0.000 1.249 214 C CA 0.704 59.560 59.018 -0.270 0.000 1.725 214 C CB -1.549 25.958 27.740 -0.387 0.000 2.028 214 C HN 0.441 nan 8.230 nan 0.000 0.477 215 F N 0.371 120.423 119.950 0.170 0.000 2.293 215 F HA -0.050 4.479 4.527 0.003 0.000 0.300 215 F C 1.356 177.109 175.800 -0.079 0.000 1.086 215 F CA 0.286 58.379 58.000 0.156 0.000 1.375 215 F CB -0.349 38.893 39.000 0.403 0.000 1.045 215 F HN 0.306 nan 8.300 nan 0.000 0.516 216 E N 0.337 120.591 120.200 0.090 0.000 2.351 216 E HA 0.206 4.558 4.350 0.003 0.000 0.266 216 E C 0.862 177.433 176.600 -0.048 0.000 1.031 216 E CA 0.545 56.923 56.400 -0.036 0.000 0.911 216 E CB 0.534 30.283 29.700 0.082 0.000 0.986 216 E HN 0.369 nan 8.360 nan 0.000 0.446 217 G N 2.534 111.281 108.800 -0.087 0.000 2.137 217 G HA2 -0.265 3.697 3.960 0.003 0.000 0.237 217 G HA3 -0.265 3.697 3.960 0.003 0.000 0.237 217 G C 0.100 174.984 174.900 -0.026 0.000 1.002 217 G CA 0.104 45.172 45.100 -0.053 0.000 0.702 217 G HN 0.522 nan 8.290 nan 0.000 0.515 218 V N 1.105 121.009 119.914 -0.017 0.000 2.455 218 V HA 0.523 4.645 4.120 0.003 0.000 0.273 218 V C 1.651 177.750 176.094 0.008 0.000 1.045 218 V CA 1.126 63.438 62.300 0.021 0.000 0.976 218 V CB 0.939 32.795 31.823 0.055 0.000 0.993 218 V HN 0.416 nan 8.190 nan 0.000 0.475 219 T N 5.817 120.383 114.554 0.020 0.000 2.698 219 T HA 0.235 4.587 4.350 0.003 0.000 0.260 219 T C 0.512 175.221 174.700 0.016 0.000 1.044 219 T CA 1.196 63.301 62.100 0.008 0.000 1.149 219 T CB 0.031 68.898 68.868 -0.002 0.000 0.864 219 T HN 0.956 nan 8.240 nan 0.000 0.419 220 A N 0.145 122.988 122.820 0.038 0.000 2.475 220 A HA 0.749 5.071 4.320 0.003 0.000 0.301 220 A C -1.326 176.276 177.584 0.031 0.000 1.059 220 A CA -0.734 51.323 52.037 0.032 0.000 0.710 220 A CB 1.179 20.207 19.000 0.047 0.000 1.288 220 A HN 0.359 nan 8.150 nan 0.000 0.408 221 I N 2.098 122.666 120.570 -0.003 0.000 2.378 221 I HA 0.369 4.541 4.170 0.003 0.000 0.291 221 I C -0.740 175.396 176.117 0.032 0.000 0.992 221 I CA -0.301 61.002 61.300 0.004 0.000 1.154 221 I CB 1.606 39.545 38.000 -0.100 0.000 1.315 221 I HN 0.482 nan 8.210 nan 0.000 0.448 222 I N 6.267 126.839 120.570 0.002 0.000 2.312 222 I HA 0.246 4.418 4.170 0.003 0.000 0.290 222 I C -0.784 175.324 176.117 -0.016 0.000 1.008 222 I CA -0.460 60.759 61.300 -0.135 0.000 1.226 222 I CB 1.031 38.792 38.000 -0.397 0.000 1.371 222 I HN 0.413 nan 8.210 nan 0.000 0.468 223 F N 6.940 126.842 119.950 -0.080 0.000 2.361 223 F HA 0.407 4.936 4.527 0.003 0.000 0.364 223 F C 0.082 175.853 175.800 -0.048 0.000 1.120 223 F CA -0.546 57.464 58.000 0.017 0.000 1.102 223 F CB 0.555 39.673 39.000 0.197 0.000 1.183 223 F HN 0.404 nan 8.300 nan 0.000 0.476 224 C N 5.675 124.704 119.300 -0.452 0.000 2.388 224 C HA 0.716 5.178 4.460 0.003 0.000 0.362 224 C C -0.157 174.579 174.990 -0.424 0.000 1.266 224 C CA -0.888 57.960 59.018 -0.284 0.000 2.028 224 C CB 0.392 28.044 27.740 -0.146 0.000 2.440 224 C HN 0.563 nan 8.230 nan 0.000 0.547 225 V N 2.958 122.730 119.914 -0.236 0.000 2.531 225 V HA 0.598 4.720 4.120 0.003 0.000 0.301 225 V C 0.257 176.288 176.094 -0.104 0.000 1.034 225 V CA -0.421 61.764 62.300 -0.192 0.000 0.865 225 V CB 1.679 33.304 31.823 -0.331 0.000 0.995 225 V HN 1.023 nan 8.190 nan 0.000 0.424 226 A N 4.886 127.687 122.820 -0.031 0.000 2.437 226 A HA 0.507 4.829 4.320 0.003 0.000 0.303 226 A C 1.078 178.702 177.584 0.066 0.000 1.324 226 A CA -0.215 51.834 52.037 0.021 0.000 0.983 226 A CB -0.082 18.942 19.000 0.039 0.000 1.142 226 A HN 0.935 nan 8.150 nan 0.000 0.541 227 L N 2.451 123.698 121.223 0.040 0.000 2.043 227 L HA -0.243 4.099 4.340 0.003 0.000 0.212 227 L C 2.700 179.800 176.870 0.382 0.000 1.075 227 L CA 1.993 56.860 54.840 0.046 0.000 0.752 227 L CB -0.321 41.612 42.059 -0.211 0.000 0.891 227 L HN 0.852 nan 8.230 nan 0.000 0.432 228 S N -1.785 114.145 115.700 0.384 0.000 2.595 228 S HA -0.125 4.347 4.470 0.003 0.000 0.235 228 S C 1.163 175.871 174.600 0.180 0.000 0.974 228 S CA 0.802 59.242 58.200 0.399 0.000 0.942 228 S CB -0.390 62.952 63.200 0.236 0.000 0.766 228 S HN 0.357 nan 8.310 nan 0.000 0.536 229 D N 1.343 121.848 120.400 0.176 0.000 2.363 229 D HA 0.026 4.668 4.640 0.003 0.000 0.226 229 D C 1.362 177.711 176.300 0.081 0.000 1.020 229 D CA 0.360 54.409 54.000 0.081 0.000 0.892 229 D CB -0.439 40.418 40.800 0.094 0.000 0.900 229 D HN 0.810 nan 8.370 nan 0.000 0.531 230 Y N 0.821 121.222 120.300 0.167 0.000 2.315 230 Y HA -0.146 4.405 4.550 0.003 0.000 0.288 230 Y C 1.137 177.099 175.900 0.102 0.000 1.154 230 Y CA 1.276 59.477 58.100 0.167 0.000 1.229 230 Y CB -0.456 38.180 38.460 0.294 0.000 0.980 230 Y HN -0.095 nan 8.280 nan 0.000 0.540 231 D N 0.138 120.156 120.400 -0.637 0.000 2.402 231 D HA 0.082 4.724 4.640 0.003 0.000 0.216 231 D C -0.003 176.159 176.300 -0.228 0.000 1.128 231 D CA -0.226 53.489 54.000 -0.475 0.000 0.833 231 D CB -0.638 39.723 40.800 -0.731 0.000 0.971 231 D HN 0.409 nan 8.370 nan 0.000 0.503 232 L N 1.113 122.242 121.223 -0.155 0.000 2.453 232 L HA 0.133 4.475 4.340 0.003 0.000 0.272 232 L C 0.539 177.376 176.870 -0.056 0.000 1.182 232 L CA -0.589 54.192 54.840 -0.098 0.000 0.858 232 L CB 1.419 43.444 42.059 -0.058 0.000 1.120 232 L HN -0.184 nan 8.230 nan 0.000 0.474 233 V N 4.080 123.966 119.914 -0.047 0.000 2.763 233 V HA -0.081 4.041 4.120 0.003 0.000 0.306 233 V C 0.537 176.628 176.094 -0.006 0.000 1.059 233 V CA -0.419 61.869 62.300 -0.020 0.000 1.138 233 V CB 1.122 32.941 31.823 -0.007 0.000 0.940 233 V HN 0.370 nan 8.190 nan 0.000 0.489 234 L N 5.103 126.324 121.223 -0.002 0.000 2.559 234 L HA 0.272 4.614 4.340 0.003 0.000 0.274 234 L C 0.798 177.676 176.870 0.013 0.000 1.205 234 L CA 0.786 55.628 54.840 0.004 0.000 0.907 234 L CB 0.133 42.191 42.059 -0.002 0.000 1.153 234 L HN 0.868 nan 8.230 nan 0.000 0.490 235 A N 3.908 126.740 122.820 0.019 0.000 2.386 235 A HA 0.136 4.458 4.320 0.003 0.000 0.246 235 A C 1.192 178.789 177.584 0.021 0.000 1.089 235 A CA 0.102 52.154 52.037 0.025 0.000 0.790 235 A CB 0.088 19.107 19.000 0.032 0.000 1.042 235 A HN 0.861 nan 8.150 nan 0.000 0.497 236 E N -0.082 120.132 120.200 0.023 0.000 2.150 236 E HA -0.173 4.179 4.350 0.003 0.000 0.193 236 E C 0.897 177.508 176.600 0.018 0.000 0.985 236 E CA 1.867 58.279 56.400 0.019 0.000 0.814 236 E CB 0.015 29.727 29.700 0.021 0.000 0.752 236 E HN 0.743 nan 8.360 nan 0.000 0.466 237 D N -0.580 119.833 120.400 0.021 0.000 2.340 237 D HA -0.001 4.641 4.640 0.003 0.000 0.217 237 D C -0.114 176.198 176.300 0.020 0.000 1.081 237 D CA -0.065 53.947 54.000 0.020 0.000 0.842 237 D CB -0.184 40.630 40.800 0.024 0.000 0.934 237 D HN 0.128 nan 8.370 nan 0.000 0.511 238 E N 0.650 120.862 120.200 0.019 0.000 2.200 238 E HA 0.112 4.464 4.350 0.003 0.000 0.283 238 E C 0.326 176.931 176.600 0.009 0.000 1.015 238 E CA -0.220 56.191 56.400 0.018 0.000 0.819 238 E CB 1.251 30.964 29.700 0.021 0.000 1.081 238 E HN 0.094 nan 8.360 nan 0.000 0.397 239 E N 3.206 123.410 120.200 0.007 0.000 2.102 239 E HA -0.000 4.352 4.350 0.003 0.000 0.190 239 E C 0.687 177.275 176.600 -0.020 0.000 0.971 239 E CA 0.656 57.054 56.400 -0.004 0.000 0.821 239 E CB 0.262 29.961 29.700 -0.001 0.000 0.777 239 E HN 0.542 nan 8.360 nan 0.000 0.460 240 M N 1.242 120.835 119.600 -0.011 0.000 2.644 240 M HA 0.367 4.849 4.480 0.003 0.000 0.316 240 M C -0.475 175.823 176.300 -0.003 0.000 1.200 240 M CA -1.254 54.026 55.300 -0.034 0.000 0.944 240 M CB 1.301 33.894 32.600 -0.011 0.000 1.691 240 M HN -0.248 nan 8.290 nan 0.000 0.471 241 N N 1.095 119.782 118.700 -0.021 0.000 2.354 241 N HA 0.227 4.969 4.740 0.003 0.000 0.246 241 N C 0.297 175.860 175.510 0.087 0.000 1.285 241 N CA -0.484 52.583 53.050 0.027 0.000 0.925 241 N CB 0.505 38.998 38.487 0.011 0.000 1.174 241 N HN 0.629 nan 8.380 nan 0.000 0.478 242 R N -0.232 120.316 120.500 0.081 0.000 2.103 242 R HA -0.187 4.155 4.340 0.003 0.000 0.242 242 R C 1.722 178.105 176.300 0.138 0.000 1.142 242 R CA 1.519 57.679 56.100 0.100 0.000 0.960 242 R CB -0.931 29.418 30.300 0.081 0.000 0.858 242 R HN 0.707 nan 8.270 nan 0.000 0.439 243 M N -0.147 119.542 119.600 0.147 0.000 2.086 243 M HA -0.136 4.346 4.480 0.003 0.000 0.261 243 M C 1.732 178.066 176.300 0.056 0.000 1.067 243 M CA 1.826 57.218 55.300 0.153 0.000 1.116 243 M CB -0.360 32.318 32.600 0.129 0.000 1.348 243 M HN 0.129 nan 8.290 nan 0.000 0.407 244 H N -0.254 118.797 119.070 -0.032 0.000 2.457 244 H HA -0.050 4.509 4.556 0.004 0.000 0.294 244 H C 1.858 177.186 175.328 0.001 0.000 1.064 244 H CA 1.784 57.800 56.048 -0.052 0.000 1.330 244 H CB -0.133 29.584 29.762 -0.074 0.000 1.395 244 H HN 0.573 nan 8.280 nan 0.000 0.541 245 E N -0.530 119.757 120.200 0.145 0.000 2.072 245 E HA -0.125 4.227 4.350 0.003 0.000 0.190 245 E C 2.290 178.992 176.600 0.169 0.000 0.982 245 E CA 0.894 57.372 56.400 0.129 0.000 0.803 245 E CB -0.005 29.767 29.700 0.121 0.000 0.755 245 E HN 0.217 nan 8.360 nan 0.000 0.453 246 S N 0.404 116.240 115.700 0.227 0.000 2.370 246 S HA -0.168 4.304 4.470 0.003 0.000 0.226 246 S C 1.982 176.804 174.600 0.370 0.000 1.033 246 S CA 1.181 59.627 58.200 0.409 0.000 1.011 246 S CB -0.056 63.425 63.200 0.467 0.000 0.852 246 S HN 0.164 nan 8.310 nan 0.000 0.457 247 M N 0.730 120.355 119.600 0.042 0.000 2.117 247 M HA -0.106 4.376 4.480 0.003 0.000 0.262 247 M C 2.292 178.557 176.300 -0.058 0.000 1.065 247 M CA 1.475 56.618 55.300 -0.262 0.000 1.114 247 M CB -0.319 31.949 32.600 -0.553 0.000 1.361 247 M HN 0.205 nan 8.290 nan 0.000 0.408 248 K N 0.658 121.059 120.400 0.000 0.000 2.026 248 K HA -0.211 4.111 4.320 0.003 0.000 0.208 248 K C 1.953 178.560 176.600 0.011 0.000 1.048 248 K CA 1.392 57.685 56.287 0.010 0.000 0.929 248 K CB -0.255 32.266 32.500 0.036 0.000 0.713 248 K HN 0.144 nan 8.250 nan 0.000 0.439 249 L N 0.799 122.063 121.223 0.068 0.000 2.012 249 L HA -0.171 4.171 4.340 0.003 0.000 0.210 249 L C 2.087 178.901 176.870 -0.092 0.000 1.073 249 L CA 1.721 56.597 54.840 0.061 0.000 0.748 249 L CB -0.734 41.469 42.059 0.240 0.000 0.891 249 L HN 0.244 nan 8.230 nan 0.000 0.431 250 F N 0.357 120.085 119.950 -0.370 0.000 2.146 250 F HA -0.201 4.328 4.527 0.003 0.000 0.298 250 F C 2.327 177.958 175.800 -0.282 0.000 1.096 250 F CA 1.874 59.514 58.000 -0.601 0.000 1.275 250 F CB -0.504 38.137 39.000 -0.598 0.000 1.008 250 F HN 0.313 nan 8.300 nan 0.000 0.480 251 D N -0.419 119.879 120.400 -0.170 0.000 2.116 251 D HA -0.234 4.408 4.640 0.003 0.000 0.193 251 D C 2.371 178.538 176.300 -0.221 0.000 0.998 251 D CA 1.745 55.630 54.000 -0.192 0.000 0.836 251 D CB -0.514 40.234 40.800 -0.086 0.000 0.951 251 D HN 0.341 nan 8.370 nan 0.000 0.449 252 S N -1.046 114.555 115.700 -0.166 0.000 2.355 252 S HA -0.080 4.392 4.470 0.003 0.000 0.222 252 S C 2.301 176.825 174.600 -0.128 0.000 1.031 252 S CA 1.111 59.237 58.200 -0.124 0.000 0.993 252 S CB -0.388 62.764 63.200 -0.080 0.000 0.859 252 S HN 0.339 nan 8.310 nan 0.000 0.453 253 I N 1.036 121.500 120.570 -0.178 0.000 2.142 253 I HA -0.198 3.974 4.170 0.003 0.000 0.240 253 I C 2.825 178.861 176.117 -0.135 0.000 1.078 253 I CA 1.381 62.607 61.300 -0.123 0.000 1.343 253 I CB -0.584 37.260 38.000 -0.260 0.000 1.046 253 I HN 0.523 nan 8.210 nan 0.000 0.405 254 C N 1.642 120.673 119.300 -0.448 0.000 2.435 254 C HA -0.067 4.395 4.460 0.003 0.000 0.279 254 C C 2.358 177.223 174.990 -0.207 0.000 1.321 254 C CA 1.019 59.764 59.018 -0.454 0.000 1.752 254 C CB -1.285 25.882 27.740 -0.955 0.000 1.959 254 C HN 0.495 nan 8.230 nan 0.000 0.500 255 N N 1.064 119.657 118.700 -0.179 0.000 2.336 255 N HA 0.032 4.774 4.740 0.003 0.000 0.189 255 N C 0.023 175.488 175.510 -0.075 0.000 1.113 255 N CA 0.145 53.131 53.050 -0.107 0.000 0.858 255 N CB -0.589 37.833 38.487 -0.108 0.000 0.970 255 N HN 0.603 nan 8.380 nan 0.000 0.471 256 N N 2.141 120.807 118.700 -0.057 0.000 2.438 256 N HA -0.031 4.711 4.740 0.003 0.000 0.267 256 N C 0.970 176.399 175.510 -0.135 0.000 1.222 256 N CA 0.241 53.218 53.050 -0.121 0.000 0.930 256 N CB 0.880 39.246 38.487 -0.202 0.000 1.083 256 N HN 0.060 nan 8.380 nan 0.000 0.476 257 K N 3.202 123.533 120.400 -0.116 0.000 2.281 257 K HA -0.148 4.174 4.320 0.003 0.000 0.203 257 K C 1.174 177.757 176.600 -0.030 0.000 1.046 257 K CA 0.800 57.050 56.287 -0.061 0.000 0.938 257 K CB -0.026 32.443 32.500 -0.052 0.000 0.737 257 K HN 0.590 nan 8.250 nan 0.000 0.458 258 W N 0.251 121.296 121.300 -0.425 0.000 2.421 258 W HA -0.126 4.537 4.660 0.005 0.000 0.270 258 W C 0.491 176.750 176.519 -0.433 0.000 1.233 258 W CA 0.917 57.953 57.345 -0.515 0.000 1.226 258 W CB -0.096 28.899 29.460 -0.774 0.000 1.121 258 W HN 0.005 nan 8.180 nan 0.000 0.579 259 F N -0.898 119.072 119.950 0.034 0.000 2.639 259 F HA 0.154 4.683 4.527 0.003 0.000 0.300 259 F C 1.956 177.731 175.800 -0.040 0.000 1.109 259 F CA 0.043 58.007 58.000 -0.061 0.000 1.335 259 F CB -1.150 37.795 39.000 -0.092 0.000 1.014 259 F HN -0.389 nan 8.300 nan 0.000 0.537 260 T N -0.142 114.471 114.554 0.098 0.000 2.620 260 T HA -0.254 4.098 4.350 0.003 0.000 0.267 260 T C 1.286 176.023 174.700 0.063 0.000 1.044 260 T CA 2.253 64.389 62.100 0.061 0.000 1.161 260 T CB -0.144 68.745 68.868 0.036 0.000 0.862 260 T HN 0.143 nan 8.240 nan 0.000 0.438 261 D N 0.386 120.820 120.400 0.056 0.000 2.363 261 D HA 0.146 4.788 4.640 0.003 0.000 0.214 261 D C 0.061 176.392 176.300 0.051 0.000 1.093 261 D CA 0.167 54.194 54.000 0.046 0.000 0.837 261 D CB 0.183 40.996 40.800 0.022 0.000 0.948 261 D HN 0.298 nan 8.370 nan 0.000 0.507 262 T N 0.445 115.045 114.554 0.076 0.000 2.817 262 T HA 0.230 4.582 4.350 0.003 0.000 0.293 262 T C 0.454 175.192 174.700 0.063 0.000 0.964 262 T CA -0.275 61.858 62.100 0.054 0.000 1.085 262 T CB 1.289 70.185 68.868 0.046 0.000 0.921 262 T HN -0.201 nan 8.240 nan 0.000 0.502 263 S N 3.911 119.645 115.700 0.058 0.000 2.455 263 S HA 0.217 4.689 4.470 0.003 0.000 0.278 263 S C 0.377 175.049 174.600 0.120 0.000 1.216 263 S CA -0.646 57.622 58.200 0.112 0.000 1.055 263 S CB -0.138 63.076 63.200 0.023 0.000 0.939 263 S HN 0.425 nan 8.310 nan 0.000 0.494 264 I N 5.099 125.785 120.570 0.194 0.000 2.301 264 I HA 0.332 4.504 4.170 0.003 0.000 0.292 264 I C -0.082 176.214 176.117 0.299 0.000 1.046 264 I CA -0.277 61.125 61.300 0.169 0.000 1.282 264 I CB 0.144 38.197 38.000 0.087 0.000 1.409 264 I HN 0.470 nan 8.210 nan 0.000 0.484 265 I N 7.045 127.751 120.570 0.227 0.000 2.404 265 I HA 0.324 4.496 4.170 0.003 0.000 0.293 265 I C -0.410 175.824 176.117 0.193 0.000 0.992 265 I CA -0.689 60.754 61.300 0.238 0.000 1.149 265 I CB 2.024 40.090 38.000 0.110 0.000 1.315 265 I HN 0.329 nan 8.210 nan 0.000 0.446 266 L N 7.324 128.691 121.223 0.240 0.000 2.319 266 L HA 0.570 4.912 4.340 0.003 0.000 0.281 266 L C -1.483 175.542 176.870 0.257 0.000 1.005 266 L CA -0.016 54.902 54.840 0.131 0.000 0.828 266 L CB 0.650 42.647 42.059 -0.104 0.000 1.227 266 L HN 0.225 nan 8.230 nan 0.000 0.415 267 F N 6.110 126.020 119.950 -0.067 0.000 2.361 267 F HA 0.417 4.946 4.527 0.003 0.000 0.364 267 F C -0.114 175.527 175.800 -0.265 0.000 1.120 267 F CA -1.014 56.922 58.000 -0.106 0.000 1.102 267 F CB 1.197 40.172 39.000 -0.043 0.000 1.183 267 F HN 0.286 nan 8.300 nan 0.000 0.476 268 L N 4.681 125.749 121.223 -0.258 0.000 2.288 268 L HA 0.272 4.614 4.340 0.003 0.000 0.283 268 L C 0.151 176.884 176.870 -0.227 0.000 1.072 268 L CA -0.333 54.236 54.840 -0.451 0.000 0.862 268 L CB 0.241 41.712 42.059 -0.980 0.000 1.245 268 L HN 0.493 nan 8.230 nan 0.000 0.432 269 N N 2.440 121.074 118.700 -0.110 0.000 2.502 269 N HA 0.302 5.044 4.740 0.003 0.000 0.280 269 N C -0.157 175.369 175.510 0.027 0.000 1.223 269 N CA -0.505 52.532 53.050 -0.022 0.000 0.966 269 N CB 0.863 39.355 38.487 0.007 0.000 1.203 269 N HN 0.324 nan 8.380 nan 0.000 0.565 270 K N -0.700 119.730 120.400 0.051 0.000 3.071 270 K HA -0.238 4.084 4.320 0.003 0.000 0.265 270 K C 0.521 177.227 176.600 0.177 0.000 1.060 270 K CA 0.945 57.287 56.287 0.093 0.000 0.767 270 K CB -1.169 31.388 32.500 0.094 0.000 1.241 270 K HN 0.718 nan 8.250 nan 0.000 0.486 271 K N 0.315 120.828 120.400 0.187 0.000 2.147 271 K HA -0.191 4.131 4.320 0.003 0.000 0.205 271 K C 1.389 178.128 176.600 0.232 0.000 1.049 271 K CA 1.864 58.339 56.287 0.315 0.000 0.936 271 K CB -0.071 32.640 32.500 0.351 0.000 0.722 271 K HN 0.352 nan 8.250 nan 0.000 0.446 272 D N 2.135 122.599 120.400 0.107 0.000 2.117 272 D HA -0.214 4.428 4.640 0.003 0.000 0.197 272 D C 2.092 178.446 176.300 0.089 0.000 0.987 272 D CA 1.140 55.165 54.000 0.042 0.000 0.829 272 D CB -0.493 40.318 40.800 0.017 0.000 0.961 272 D HN 0.344 nan 8.370 nan 0.000 0.460 273 L N -1.018 120.289 121.223 0.138 0.000 2.109 273 L HA -0.018 4.324 4.340 0.003 0.000 0.207 273 L C 2.593 179.596 176.870 0.222 0.000 1.086 273 L CA 0.540 55.466 54.840 0.145 0.000 0.760 273 L CB -0.455 41.679 42.059 0.126 0.000 0.910 273 L HN -0.083 nan 8.230 nan 0.000 0.437 274 F N 1.243 121.293 119.950 0.166 0.000 2.126 274 F HA -0.263 4.266 4.527 0.004 0.000 0.299 274 F C 2.552 178.491 175.800 0.232 0.000 1.096 274 F CA 1.980 60.134 58.000 0.256 0.000 1.255 274 F CB -0.084 39.093 39.000 0.295 0.000 0.997 274 F HN 0.094 nan 8.300 nan 0.000 0.479 275 E N -0.191 120.135 120.200 0.210 0.000 2.106 275 E HA -0.201 4.151 4.350 0.003 0.000 0.192 275 E C 2.029 178.613 176.600 -0.028 0.000 0.984 275 E CA 1.252 57.669 56.400 0.029 0.000 0.806 275 E CB -0.088 29.494 29.700 -0.198 0.000 0.750 275 E HN 0.388 nan 8.360 nan 0.000 0.458 276 E N 0.656 120.858 120.200 0.002 0.000 2.106 276 E HA -0.150 4.202 4.350 0.003 0.000 0.192 276 E C 1.909 178.506 176.600 -0.004 0.000 0.984 276 E CA 0.915 57.317 56.400 0.004 0.000 0.806 276 E CB -0.014 29.703 29.700 0.028 0.000 0.750 276 E HN 0.267 nan 8.360 nan 0.000 0.458 277 K N 0.182 120.581 120.400 -0.002 0.000 2.137 277 K HA -0.013 4.309 4.320 0.003 0.000 0.202 277 K C 2.143 178.744 176.600 0.002 0.000 1.052 277 K CA 0.190 56.485 56.287 0.013 0.000 0.961 277 K CB -0.095 32.451 32.500 0.078 0.000 0.741 277 K HN -0.025 nan 8.250 nan 0.000 0.452 278 I N 2.663 123.148 120.570 -0.143 0.000 2.423 278 I HA -0.297 3.875 4.170 0.003 0.000 0.254 278 I C 1.514 177.580 176.117 -0.086 0.000 1.151 278 I CA 1.595 62.753 61.300 -0.237 0.000 1.421 278 I CB -0.037 37.639 38.000 -0.540 0.000 1.079 278 I HN 0.071 nan 8.210 nan 0.000 0.431 279 K N 0.777 121.148 120.400 -0.048 0.000 2.063 279 K HA -0.211 4.111 4.320 0.003 0.000 0.208 279 K C 1.833 178.435 176.600 0.003 0.000 1.048 279 K CA 1.849 58.127 56.287 -0.015 0.000 0.928 279 K CB -0.435 32.059 32.500 -0.010 0.000 0.713 279 K HN 0.481 nan 8.250 nan 0.000 0.442 280 K N -0.020 120.385 120.400 0.010 0.000 2.370 280 K HA 0.176 4.498 4.320 0.003 0.000 0.194 280 K C 0.101 176.719 176.600 0.029 0.000 1.070 280 K CA 0.112 56.407 56.287 0.014 0.000 0.998 280 K CB 0.762 33.263 32.500 0.002 0.000 0.911 280 K HN -0.180 nan 8.250 nan 0.000 0.533 281 S N 3.804 119.543 115.700 0.064 0.000 2.640 281 S HA 0.370 4.842 4.470 0.003 0.000 0.320 281 S C -2.643 172.086 174.600 0.215 0.000 1.097 281 S CA -1.289 56.978 58.200 0.111 0.000 1.092 281 S CB 1.796 65.030 63.200 0.056 0.000 0.988 281 S HN 0.127 nan 8.310 nan 0.000 0.470 282 P HA 0.113 nan 4.420 nan 0.000 0.271 282 P C 0.746 178.179 177.300 0.222 0.000 1.218 282 P CA -0.565 62.623 63.100 0.147 0.000 0.780 282 P CB 0.711 32.484 31.700 0.121 0.000 0.901 283 L N 3.285 124.534 121.223 0.043 0.000 2.362 283 L HA -0.107 4.235 4.340 0.003 0.000 0.219 283 L C 2.065 179.047 176.870 0.186 0.000 1.134 283 L CA 2.168 56.985 54.840 -0.039 0.000 0.807 283 L CB -1.515 40.255 42.059 -0.481 0.000 0.927 283 L HN 0.441 nan 8.230 nan 0.000 0.447 284 T N -3.504 111.172 114.554 0.204 0.000 2.977 284 T HA -0.165 4.187 4.350 0.003 0.000 0.271 284 T C 1.922 176.732 174.700 0.183 0.000 1.105 284 T CA 1.354 63.584 62.100 0.217 0.000 1.116 284 T CB -0.741 68.231 68.868 0.172 0.000 0.878 284 T HN 0.389 nan 8.240 nan 0.000 0.509 285 I N 0.396 121.082 120.570 0.192 0.000 2.208 285 I HA -0.180 3.992 4.170 0.003 0.000 0.245 285 I C 2.887 179.080 176.117 0.127 0.000 1.097 285 I CA 1.149 62.536 61.300 0.145 0.000 1.363 285 I CB -0.396 37.686 38.000 0.137 0.000 1.051 285 I HN 0.440 nan 8.210 nan 0.000 0.413 286 C N -0.638 118.780 119.300 0.197 0.000 2.518 286 C HA 0.017 4.479 4.460 0.003 0.000 0.283 286 C C 0.690 175.627 174.990 -0.088 0.000 1.351 286 C CA -0.054 58.998 59.018 0.057 0.000 1.745 286 C CB -0.446 27.379 27.740 0.142 0.000 2.107 286 C HN 0.371 nan 8.230 nan 0.000 0.502 287 Y N 0.826 121.282 120.300 0.259 0.000 2.749 287 Y HA 0.344 4.896 4.550 0.003 0.000 0.343 287 Y C -1.869 174.151 175.900 0.200 0.000 1.015 287 Y CA -2.001 56.270 58.100 0.285 0.000 1.270 287 Y CB 0.484 39.172 38.460 0.380 0.000 1.097 287 Y HN 0.158 nan 8.280 nan 0.000 0.571 288 P HA -0.211 nan 4.420 nan 0.000 0.221 288 P C 1.226 178.627 177.300 0.168 0.000 1.145 288 P CA 1.446 64.645 63.100 0.165 0.000 0.795 288 P CB 0.424 32.183 31.700 0.098 0.000 0.775 289 E N -1.078 119.253 120.200 0.219 0.000 2.478 289 E HA -0.128 4.224 4.350 0.003 0.000 0.194 289 E C 0.204 176.871 176.600 0.111 0.000 1.045 289 E CA -0.342 56.156 56.400 0.164 0.000 0.868 289 E CB -1.066 28.744 29.700 0.182 0.000 0.885 289 E HN 0.252 nan 8.360 nan 0.000 0.505 290 Y N 1.931 122.201 120.300 -0.050 0.000 2.745 290 Y HA 0.139 4.691 4.550 0.003 0.000 0.335 290 Y C 1.024 176.797 175.900 -0.213 0.000 1.212 290 Y CA 0.452 58.343 58.100 -0.348 0.000 1.535 290 Y CB 0.654 38.862 38.460 -0.420 0.000 1.220 290 Y HN 0.082 nan 8.280 nan 0.000 0.531 291 A N 5.010 127.391 122.820 -0.731 0.000 2.431 291 A HA 0.386 4.708 4.320 0.003 0.000 0.239 291 A C 1.204 178.360 177.584 -0.713 0.000 1.230 291 A CA 0.320 52.033 52.037 -0.541 0.000 0.928 291 A CB -0.571 18.267 19.000 -0.270 0.000 1.006 291 A HN 0.891 nan 8.150 nan 0.000 0.520 292 G N 0.197 108.158 108.800 -1.399 0.000 2.588 292 G HA2 0.396 4.358 3.960 0.003 0.000 0.278 292 G HA3 0.396 4.358 3.960 0.003 0.000 0.278 292 G C 0.520 175.155 174.900 -0.441 0.000 1.307 292 G CA 0.455 45.042 45.100 -0.855 0.000 1.016 292 G HN 0.707 nan 8.290 nan 0.000 0.503 293 S N -1.130 114.509 115.700 -0.101 0.000 2.632 293 S HA 0.187 4.659 4.470 0.003 0.000 0.267 293 S C 0.481 175.178 174.600 0.162 0.000 1.276 293 S CA -0.726 57.487 58.200 0.023 0.000 0.998 293 S CB 1.121 64.327 63.200 0.010 0.000 0.953 293 S HN 0.438 nan 8.310 nan 0.000 0.547 294 N N 1.887 120.649 118.700 0.104 0.000 2.597 294 N HA 0.121 4.864 4.740 0.003 0.000 0.269 294 N C -0.083 175.440 175.510 0.022 0.000 1.204 294 N CA 0.076 53.166 53.050 0.067 0.000 0.947 294 N CB 0.085 38.596 38.487 0.040 0.000 1.258 294 N HN 0.846 nan 8.380 nan 0.000 0.508 295 T N -2.645 111.935 114.554 0.044 0.000 2.913 295 T HA 0.033 4.385 4.350 0.003 0.000 0.297 295 T C 1.420 176.153 174.700 0.057 0.000 1.029 295 T CA -0.589 61.541 62.100 0.050 0.000 1.104 295 T CB 1.211 70.111 68.868 0.053 0.000 0.964 295 T HN 0.232 nan 8.240 nan 0.000 0.532 296 Y N 2.244 122.530 120.300 -0.023 0.000 2.069 296 Y HA -0.261 4.291 4.550 0.003 0.000 0.278 296 Y C 2.171 178.114 175.900 0.070 0.000 1.175 296 Y CA 2.427 60.541 58.100 0.023 0.000 1.134 296 Y CB -0.615 37.856 38.460 0.018 0.000 0.965 296 Y HN 0.824 nan 8.280 nan 0.000 0.498 297 E N 0.478 120.622 120.200 -0.093 0.000 2.033 297 E HA -0.226 4.126 4.350 0.003 0.000 0.199 297 E C 2.206 178.711 176.600 -0.158 0.000 1.011 297 E CA 2.137 58.422 56.400 -0.192 0.000 0.815 297 E CB -0.365 29.319 29.700 -0.026 0.000 0.755 297 E HN 0.653 nan 8.360 nan 0.000 0.451 298 E N -0.422 119.761 120.200 -0.028 0.000 2.150 298 E HA -0.103 4.249 4.350 0.003 0.000 0.193 298 E C 1.899 178.571 176.600 0.120 0.000 0.985 298 E CA 0.833 57.272 56.400 0.064 0.000 0.814 298 E CB -0.049 29.719 29.700 0.114 0.000 0.752 298 E HN 0.261 nan 8.360 nan 0.000 0.466 299 A N 1.174 124.020 122.820 0.042 0.000 1.935 299 A HA 0.117 4.439 4.320 0.003 0.000 0.214 299 A C 2.324 179.934 177.584 0.042 0.000 1.178 299 A CA 1.090 53.103 52.037 -0.040 0.000 0.640 299 A CB -0.265 18.673 19.000 -0.103 0.000 0.825 299 A HN 0.254 nan 8.150 nan 0.000 0.447 300 A N 0.178 122.969 122.820 -0.048 0.000 1.902 300 A HA 0.176 4.498 4.320 0.003 0.000 0.217 300 A C 2.477 180.031 177.584 -0.050 0.000 1.181 300 A CA 1.991 53.890 52.037 -0.231 0.000 0.623 300 A CB -0.975 17.560 19.000 -0.775 0.000 0.818 300 A HN 0.972 nan 8.150 nan 0.000 0.443 301 A N -1.464 121.308 122.820 -0.080 0.000 1.877 301 A HA -0.138 4.184 4.320 0.003 0.000 0.216 301 A C 2.134 179.753 177.584 0.058 0.000 1.186 301 A CA 1.699 53.745 52.037 0.014 0.000 0.620 301 A CB -0.910 18.092 19.000 0.003 0.000 0.822 301 A HN 0.682 nan 8.150 nan 0.000 0.443 302 Y N 0.614 120.889 120.300 -0.041 0.000 2.151 302 Y HA -0.242 4.310 4.550 0.003 0.000 0.284 302 Y C 2.049 177.851 175.900 -0.163 0.000 1.166 302 Y CA 1.975 60.030 58.100 -0.075 0.000 1.163 302 Y CB -0.245 38.175 38.460 -0.066 0.000 0.974 302 Y HN 0.300 nan 8.280 nan 0.000 0.511 303 I N -0.216 120.295 120.570 -0.099 0.000 2.315 303 I HA -0.322 3.850 4.170 0.003 0.000 0.248 303 I C 2.570 178.688 176.117 0.002 0.000 1.117 303 I CA 1.590 62.839 61.300 -0.084 0.000 1.404 303 I CB -0.558 37.436 38.000 -0.011 0.000 1.071 303 I HN 0.322 nan 8.210 nan 0.000 0.419 304 Q N 0.435 120.233 119.800 -0.004 0.000 2.096 304 Q HA -0.255 4.087 4.340 0.003 0.000 0.204 304 Q C 2.541 178.525 176.000 -0.026 0.000 0.982 304 Q CA 2.264 58.057 55.803 -0.017 0.000 0.850 304 Q CB -0.081 28.711 28.738 0.090 0.000 0.901 304 Q HN 0.569 nan 8.270 nan 0.000 0.422 305 C N 0.758 120.002 119.300 -0.092 0.000 2.429 305 C HA -0.099 4.363 4.460 0.003 0.000 0.277 305 C C 2.665 177.548 174.990 -0.177 0.000 1.262 305 C CA 0.460 59.397 59.018 -0.134 0.000 1.733 305 C CB -0.790 26.842 27.740 -0.181 0.000 2.010 305 C HN 0.587 nan 8.230 nan 0.000 0.483 306 Q N -0.059 119.558 119.800 -0.305 0.000 2.112 306 Q HA -0.175 4.167 4.340 0.003 0.000 0.206 306 Q C 1.942 177.809 176.000 -0.222 0.000 0.987 306 Q CA 1.839 57.452 55.803 -0.317 0.000 0.858 306 Q CB -0.570 27.910 28.738 -0.431 0.000 0.905 306 Q HN 0.721 nan 8.270 nan 0.000 0.420 307 F N 1.145 120.988 119.950 -0.178 0.000 2.098 307 F HA -0.104 4.425 4.527 0.004 0.000 0.294 307 F C 2.388 178.172 175.800 -0.028 0.000 1.107 307 F CA 1.170 59.067 58.000 -0.172 0.000 1.234 307 F CB -0.240 38.517 39.000 -0.404 0.000 1.002 307 F HN 0.116 nan 8.300 nan 0.000 0.472 308 E N -0.123 120.153 120.200 0.127 0.000 2.204 308 E HA -0.194 4.158 4.350 0.003 0.000 0.195 308 E C 1.371 178.013 176.600 0.070 0.000 0.990 308 E CA 1.183 57.651 56.400 0.114 0.000 0.821 308 E CB -0.246 29.476 29.700 0.036 0.000 0.750 308 E HN 0.363 nan 8.360 nan 0.000 0.477 309 D N 0.584 120.992 120.400 0.014 0.000 2.310 309 D HA -0.079 4.563 4.640 0.003 0.000 0.212 309 D C 1.721 178.018 176.300 -0.005 0.000 0.965 309 D CA 0.536 54.528 54.000 -0.013 0.000 0.879 309 D CB -0.004 40.765 40.800 -0.052 0.000 0.921 309 D HN 0.193 nan 8.370 nan 0.000 0.510 310 L N 0.150 121.387 121.223 0.023 0.000 2.362 310 L HA -0.063 4.279 4.340 0.003 0.000 0.219 310 L C 1.060 177.923 176.870 -0.012 0.000 1.134 310 L CA 0.088 54.934 54.840 0.010 0.000 0.807 310 L CB -0.488 41.595 42.059 0.040 0.000 0.927 310 L HN -0.072 nan 8.230 nan 0.000 0.447 311 N N 1.491 120.198 118.700 0.011 0.000 2.434 311 N HA -0.057 4.685 4.740 0.003 0.000 0.268 311 N C 0.588 176.078 175.510 -0.032 0.000 1.256 311 N CA 0.657 53.690 53.050 -0.028 0.000 0.914 311 N CB 0.755 39.239 38.487 -0.006 0.000 1.088 311 N HN 0.157 nan 8.380 nan 0.000 0.478 312 K N 2.671 123.044 120.400 -0.045 0.000 2.361 312 K HA 0.180 4.502 4.320 0.003 0.000 0.194 312 K C 0.085 176.666 176.600 -0.032 0.000 1.032 312 K CA 0.240 56.505 56.287 -0.037 0.000 1.048 312 K CB 0.702 33.178 32.500 -0.041 0.000 0.842 312 K HN 0.307 nan 8.250 nan 0.000 0.526 313 R N 1.278 121.757 120.500 -0.034 0.000 3.220 313 R HA 0.185 4.527 4.340 0.003 0.000 0.324 313 R C 0.530 176.814 176.300 -0.026 0.000 1.283 313 R CA -0.169 55.914 56.100 -0.028 0.000 1.387 313 R CB 0.403 30.687 30.300 -0.026 0.000 1.413 313 R HN -0.008 nan 8.270 nan 0.000 0.610 314 K N 0.674 121.059 120.400 -0.025 0.000 2.103 314 K HA -0.150 4.172 4.320 0.003 0.000 0.207 314 K C 0.600 177.185 176.600 -0.025 0.000 1.048 314 K CA 1.476 57.748 56.287 -0.026 0.000 0.930 314 K CB 0.344 32.831 32.500 -0.022 0.000 0.716 314 K HN 0.250 nan 8.250 nan 0.000 0.444 315 D N -0.521 119.868 120.400 -0.018 0.000 2.194 315 D HA -0.058 4.584 4.640 0.003 0.000 0.204 315 D C 1.664 177.957 176.300 -0.011 0.000 0.964 315 D CA 1.034 55.026 54.000 -0.014 0.000 0.846 315 D CB -0.019 40.775 40.800 -0.010 0.000 0.962 315 D HN 0.133 nan 8.370 nan 0.000 0.490 316 T N -0.310 114.238 114.554 -0.011 0.000 2.983 316 T HA 0.025 4.377 4.350 0.003 0.000 0.250 316 T C 0.943 175.640 174.700 -0.005 0.000 1.037 316 T CA 0.350 62.447 62.100 -0.004 0.000 1.142 316 T CB 0.534 69.400 68.868 -0.002 0.000 0.876 316 T HN -0.134 nan 8.240 nan 0.000 0.455 317 K N 2.160 122.550 120.400 -0.018 0.000 2.206 317 K HA 0.399 4.722 4.320 0.003 0.000 0.264 317 K C -1.074 175.486 176.600 -0.066 0.000 0.967 317 K CA -0.438 55.834 56.287 -0.024 0.000 0.844 317 K CB 1.372 33.858 32.500 -0.024 0.000 1.099 317 K HN 0.029 nan 8.250 nan 0.000 0.441 318 E N 4.971 125.101 120.200 -0.117 0.000 2.165 318 E HA 0.276 4.628 4.350 0.003 0.000 0.266 318 E C -0.533 175.813 176.600 -0.423 0.000 0.889 318 E CA -0.809 55.418 56.400 -0.288 0.000 0.756 318 E CB 0.718 30.177 29.700 -0.402 0.000 1.131 318 E HN 0.469 nan 8.360 nan 0.000 0.411 319 I N 4.258 124.659 120.570 -0.282 0.000 2.529 319 I HA 0.068 4.240 4.170 0.003 0.000 0.284 319 I C -0.388 175.518 176.117 -0.352 0.000 1.082 319 I CA -0.159 61.050 61.300 -0.152 0.000 1.406 319 I CB -0.043 38.001 38.000 0.074 0.000 1.405 319 I HN 0.567 nan 8.210 nan 0.000 0.548 320 Y N 3.648 124.001 120.300 0.088 0.000 2.491 320 Y HA 0.304 4.857 4.550 0.005 0.000 0.334 320 Y C 0.598 176.526 175.900 0.048 0.000 0.969 320 Y CA -0.554 57.583 58.100 0.061 0.000 1.241 320 Y CB 0.942 39.478 38.460 0.127 0.000 1.105 320 Y HN 0.420 nan 8.280 nan 0.000 0.503 321 T N 3.963 118.506 114.554 -0.019 0.000 2.795 321 T HA 0.393 4.745 4.350 0.003 0.000 0.282 321 T C -0.574 173.938 174.700 -0.314 0.000 0.980 321 T CA -0.679 61.364 62.100 -0.094 0.000 1.012 321 T CB 0.397 69.177 68.868 -0.146 0.000 0.936 321 T HN 0.503 nan 8.240 nan 0.000 0.457 322 H N 1.468 120.559 119.070 0.036 0.000 2.717 322 H HA 0.361 4.919 4.556 0.004 0.000 0.366 322 H C -1.049 174.167 175.328 -0.186 0.000 1.132 322 H CA -0.685 55.366 56.048 0.006 0.000 1.180 322 H CB 1.497 31.243 29.762 -0.027 0.000 1.678 322 H HN 0.460 nan 8.280 nan 0.000 0.537 323 F N 1.853 121.837 119.950 0.058 0.000 2.411 323 F HA 0.274 4.803 4.527 0.003 0.000 0.350 323 F C 0.927 176.708 175.800 -0.032 0.000 1.114 323 F CA -0.196 57.807 58.000 0.005 0.000 1.135 323 F CB 1.552 40.580 39.000 0.048 0.000 1.120 323 F HN 0.414 nan 8.300 nan 0.000 0.495 324 T N -0.072 114.503 114.554 0.035 0.000 2.896 324 T HA 0.500 4.852 4.350 0.003 0.000 0.297 324 T C -1.353 173.334 174.700 -0.021 0.000 1.108 324 T CA -0.936 61.114 62.100 -0.085 0.000 1.004 324 T CB 1.487 70.145 68.868 -0.351 0.000 1.159 324 T HN 0.697 nan 8.240 nan 0.000 0.499 325 C N 2.447 121.723 119.300 -0.040 0.000 2.386 325 C HA 0.795 5.257 4.460 0.003 0.000 0.318 325 C C 1.660 176.617 174.990 -0.055 0.000 1.128 325 C CA 0.027 59.029 59.018 -0.026 0.000 1.438 325 C CB -0.853 26.875 27.740 -0.019 0.000 1.987 325 C HN 1.144 nan 8.230 nan 0.000 0.426 326 A N 3.402 126.194 122.820 -0.048 0.000 2.067 326 A HA -0.041 4.281 4.320 0.003 0.000 0.219 326 A C 2.003 179.545 177.584 -0.071 0.000 1.158 326 A CA 2.103 54.111 52.037 -0.049 0.000 0.661 326 A CB -0.516 18.478 19.000 -0.011 0.000 0.801 326 A HN 1.097 nan 8.150 nan 0.000 0.452 327 T N -2.675 111.830 114.554 -0.081 0.000 3.148 327 T HA 0.063 4.415 4.350 0.003 0.000 0.253 327 T C 0.293 174.931 174.700 -0.103 0.000 1.134 327 T CA 0.519 62.550 62.100 -0.115 0.000 1.051 327 T CB -0.144 68.636 68.868 -0.147 0.000 0.959 327 T HN 0.270 nan 8.240 nan 0.000 0.525 328 D N 1.357 121.709 120.400 -0.080 0.000 2.443 328 D HA 0.285 4.927 4.640 0.003 0.000 0.221 328 D C 1.008 177.262 176.300 -0.076 0.000 1.097 328 D CA -0.233 53.725 54.000 -0.070 0.000 0.865 328 D CB 1.314 42.081 40.800 -0.055 0.000 1.034 328 D HN -0.028 nan 8.370 nan 0.000 0.511 329 T N 3.075 117.578 114.554 -0.084 0.000 2.684 329 T HA -0.204 4.148 4.350 0.003 0.000 0.267 329 T C 1.720 176.368 174.700 -0.087 0.000 1.036 329 T CA 1.266 63.305 62.100 -0.100 0.000 1.148 329 T CB 0.026 68.831 68.868 -0.104 0.000 0.863 329 T HN 0.464 nan 8.240 nan 0.000 0.436 330 K N 1.290 121.653 120.400 -0.061 0.000 2.032 330 K HA -0.204 4.118 4.320 0.003 0.000 0.209 330 K C 2.322 178.922 176.600 -0.000 0.000 1.048 330 K CA 1.689 57.956 56.287 -0.033 0.000 0.927 330 K CB -0.355 32.125 32.500 -0.033 0.000 0.712 330 K HN 0.340 nan 8.250 nan 0.000 0.441 331 N N 0.349 119.037 118.700 -0.019 0.000 2.120 331 N HA -0.153 4.589 4.740 0.003 0.000 0.188 331 N C 1.802 177.321 175.510 0.015 0.000 1.024 331 N CA 1.610 54.662 53.050 0.004 0.000 0.852 331 N CB 0.036 38.503 38.487 -0.033 0.000 1.003 331 N HN 0.071 nan 8.380 nan 0.000 0.424 332 V N 1.504 121.390 119.914 -0.046 0.000 2.343 332 V HA -0.220 3.902 4.120 0.003 0.000 0.247 332 V C 2.679 178.759 176.094 -0.024 0.000 1.051 332 V CA 1.781 64.042 62.300 -0.066 0.000 1.036 332 V CB -0.800 30.962 31.823 -0.101 0.000 0.654 332 V HN 0.435 nan 8.190 nan 0.000 0.451 333 Q N -0.596 119.174 119.800 -0.050 0.000 2.061 333 Q HA -0.268 4.074 4.340 0.003 0.000 0.204 333 Q C 2.201 178.238 176.000 0.062 0.000 0.984 333 Q CA 2.380 58.150 55.803 -0.054 0.000 0.846 333 Q CB -0.262 28.422 28.738 -0.090 0.000 0.902 333 Q HN 0.613 nan 8.270 nan 0.000 0.421 334 F N 0.260 120.193 119.950 -0.029 0.000 2.102 334 F HA -0.221 4.309 4.527 0.004 0.000 0.298 334 F C 1.977 177.768 175.800 -0.015 0.000 1.105 334 F CA 1.511 59.511 58.000 -0.000 0.000 1.239 334 F CB -0.326 38.671 39.000 -0.006 0.000 0.991 334 F HN -0.080 nan 8.300 nan 0.000 0.474 335 V N -0.286 119.650 119.914 0.037 0.000 2.358 335 V HA -0.293 3.829 4.120 0.003 0.000 0.246 335 V C 2.183 178.151 176.094 -0.211 0.000 1.047 335 V CA 2.022 64.194 62.300 -0.213 0.000 1.035 335 V CB -0.926 30.706 31.823 -0.317 0.000 0.658 335 V HN 0.410 nan 8.190 nan 0.000 0.452 336 F N 1.262 121.123 119.950 -0.149 0.000 2.293 336 F HA -0.159 4.369 4.527 0.002 0.000 0.300 336 F C 2.092 177.872 175.800 -0.032 0.000 1.086 336 F CA 1.877 59.837 58.000 -0.067 0.000 1.375 336 F CB -0.235 38.719 39.000 -0.076 0.000 1.045 336 F HN 0.302 nan 8.300 nan 0.000 0.516 337 D N -0.158 120.253 120.400 0.017 0.000 2.097 337 D HA -0.197 4.445 4.640 0.003 0.000 0.195 337 D C 2.278 178.516 176.300 -0.104 0.000 0.989 337 D CA 1.450 55.486 54.000 0.060 0.000 0.827 337 D CB -0.202 40.611 40.800 0.021 0.000 0.966 337 D HN 0.237 nan 8.370 nan 0.000 0.456 338 A N -0.172 122.493 122.820 -0.259 0.000 1.933 338 A HA -0.105 4.217 4.320 0.003 0.000 0.218 338 A C 2.456 179.956 177.584 -0.140 0.000 1.175 338 A CA 1.466 53.387 52.037 -0.193 0.000 0.628 338 A CB -0.799 18.104 19.000 -0.162 0.000 0.814 338 A HN 0.240 nan 8.150 nan 0.000 0.444 339 V N -0.311 119.467 119.914 -0.227 0.000 2.343 339 V HA -0.224 3.898 4.120 0.003 0.000 0.247 339 V C 2.731 178.664 176.094 -0.267 0.000 1.051 339 V CA 2.457 64.609 62.300 -0.246 0.000 1.036 339 V CB -1.236 30.393 31.823 -0.322 0.000 0.654 339 V HN 0.603 nan 8.190 nan 0.000 0.451 340 T N -0.384 113.997 114.554 -0.288 0.000 2.746 340 T HA -0.190 4.162 4.350 0.003 0.000 0.267 340 T C 1.626 176.298 174.700 -0.045 0.000 1.039 340 T CA 1.683 63.743 62.100 -0.066 0.000 1.142 340 T CB -0.392 68.583 68.868 0.178 0.000 0.866 340 T HN 0.459 nan 8.240 nan 0.000 0.444 341 D N 0.641 120.999 120.400 -0.069 0.000 2.178 341 D HA -0.043 4.599 4.640 0.003 0.000 0.201 341 D C 2.150 178.395 176.300 -0.091 0.000 0.980 341 D CA 0.444 54.402 54.000 -0.070 0.000 0.842 341 D CB -0.444 40.322 40.800 -0.058 0.000 0.948 341 D HN 0.196 nan 8.370 nan 0.000 0.472 342 V N 0.730 120.559 119.914 -0.142 0.000 2.307 342 V HA -0.183 3.939 4.120 0.003 0.000 0.245 342 V C 2.414 178.387 176.094 -0.202 0.000 1.045 342 V CA 1.050 63.207 62.300 -0.239 0.000 1.024 342 V CB -0.252 31.283 31.823 -0.480 0.000 0.651 342 V HN 0.184 nan 8.190 nan 0.000 0.449 343 I N -0.473 120.005 120.570 -0.154 0.000 2.315 343 I HA -0.240 3.933 4.170 0.003 0.000 0.248 343 I C 2.224 178.293 176.117 -0.081 0.000 1.117 343 I CA 1.593 62.833 61.300 -0.099 0.000 1.404 343 I CB -0.290 37.685 38.000 -0.041 0.000 1.071 343 I HN 0.238 nan 8.210 nan 0.000 0.419 344 I N 0.729 121.255 120.570 -0.074 0.000 2.099 344 I HA -0.327 3.845 4.170 0.003 0.000 0.239 344 I C 2.516 178.598 176.117 -0.057 0.000 1.066 344 I CA 1.640 62.899 61.300 -0.069 0.000 1.324 344 I CB -0.444 37.515 38.000 -0.069 0.000 1.037 344 I HN 0.123 nan 8.210 nan 0.000 0.401 345 K N 0.579 120.947 120.400 -0.053 0.000 2.152 345 K HA -0.140 4.182 4.320 0.003 0.000 0.206 345 K C 0.468 177.054 176.600 -0.023 0.000 1.048 345 K CA 0.947 57.215 56.287 -0.033 0.000 0.933 345 K CB -0.337 32.149 32.500 -0.023 0.000 0.721 345 K HN 0.271 nan 8.250 nan 0.000 0.447 346 N N 2.393 121.073 118.700 -0.034 0.000 3.027 346 N HA 0.036 4.778 4.740 0.003 0.000 0.309 346 N C -0.959 174.540 175.510 -0.019 0.000 1.222 346 N CA 0.434 53.475 53.050 -0.015 0.000 1.187 346 N CB -0.128 38.348 38.487 -0.018 0.000 1.458 346 N HN 0.178 nan 8.380 nan 0.000 0.535 347 N N 0.000 118.690 118.700 -0.016 0.000 1.763 347 N HA 0.000 4.742 4.740 0.003 0.000 0.220 347 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 347 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 347 N HN 0.000 nan 8.380 nan 0.000 0.667