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 3kv6_1_D DATA FIRST_RESID 32 DATA SEQUENCE PPPPPPVYCV CRQPYDVNRF MIECDICKDW FHGSCVGVEE HHAVDIDLYH DATA SEQUENCE CPNCAVLHGS SLMKKRRNWH RHDYTEIDDG SKPVQAGTRT FIKELRSRVF DATA SEQUENCE PSADEIIIKM HGSQLTQRYL EKHGFDVPIM VPKLDDLGLR LPSPTFSVMD DATA SEQUENCE VERYVGGDKV IDVIDVARQA DSKMTLHNYV KYFMNPNRPK VLNVISLEFS DATA SEQUENCE DTKMSELVEV PDIAKKLSWV ENYWPDDSVF PKPFVQKYCL MGVQDSYTDF DATA SEQUENCE HIDFGGTSVW YHVLWGEKIF YLIKPTDENL ARYESWSSSV TQSEVFFGDK DATA SEQUENCE VDKCYKCVVK QGHTLFVPTG WIHAVLTSQD CMAFGGNFLH NLNIGMQLRC DATA SEQUENCE YEMEKRLKTP DLFKFPFFEA ICWFVAKNLL ETLKELREDG FQPQTYLVQG DATA SEQUENCE VKALHTALKL WMKKELVSEH AFEIPDNVRP GHLIKELSKV IRAIEEEN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 32 P C 0.000 177.295 177.300 -0.009 0.000 1.155 32 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 32 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 33 P HA 0.400 nan 4.420 nan 0.000 0.284 33 P C -2.306 174.986 177.300 -0.015 0.000 1.253 33 P CA -0.800 62.293 63.100 -0.011 0.000 0.800 33 P CB 0.549 32.244 31.700 -0.010 0.000 0.961 34 P HA 0.130 nan 4.420 nan 0.000 0.265 34 P C -2.069 175.216 177.300 -0.026 0.000 1.193 34 P CA -0.605 62.480 63.100 -0.025 0.000 0.765 34 P CB -0.224 31.459 31.700 -0.029 0.000 0.823 35 P HA 0.345 nan 4.420 nan 0.000 0.279 35 P C -2.519 174.759 177.300 -0.037 0.000 1.282 35 P CA -1.611 61.472 63.100 -0.028 0.000 0.788 35 P CB -1.047 30.636 31.700 -0.028 0.000 1.139 36 P HA 0.185 nan 4.420 nan 0.000 0.264 36 P C -2.210 175.045 177.300 -0.076 0.000 1.183 36 P CA -0.235 62.851 63.100 -0.023 0.000 0.763 36 P CB -1.166 30.536 31.700 0.004 0.000 0.807 37 P HA 0.128 nan 4.420 nan 0.000 0.271 37 P C -0.904 176.138 177.300 -0.430 0.000 1.233 37 P CA 0.039 62.944 63.100 -0.325 0.000 0.789 37 P CB 0.532 32.001 31.700 -0.384 0.000 0.951 38 V N 2.043 121.586 119.914 -0.617 0.000 2.531 38 V HA 0.419 4.542 4.120 0.005 0.000 0.301 38 V C -0.698 175.063 176.094 -0.556 0.000 1.034 38 V CA -0.300 61.754 62.300 -0.409 0.000 0.865 38 V CB 0.847 32.556 31.823 -0.189 0.000 0.995 38 V HN 0.481 nan 8.190 nan 0.000 0.424 39 Y N 1.269 121.544 120.300 -0.042 0.000 2.833 39 Y HA 0.749 5.302 4.550 0.005 0.000 0.319 39 Y C 0.701 176.505 175.900 -0.160 0.000 1.254 39 Y CA -0.533 57.494 58.100 -0.121 0.000 1.138 39 Y CB 0.770 39.153 38.460 -0.129 0.000 1.352 39 Y HN 0.884 nan 8.280 nan 0.000 0.546 40 C N -0.473 118.735 119.300 -0.153 0.000 0.168 40 C HA -0.221 4.241 4.460 0.005 0.000 0.017 40 C C 1.877 176.880 174.990 0.021 0.000 0.171 40 C CA 0.329 59.240 59.018 -0.178 0.000 0.499 40 C CB -1.275 26.494 27.740 0.048 0.000 3.212 40 C HN 1.049 nan 8.230 nan 0.000 1.118 41 V N 0.598 120.667 119.914 0.259 0.000 2.788 41 V HA 0.004 4.127 4.120 0.005 0.000 0.251 41 V C 2.248 178.443 176.094 0.169 0.000 1.068 41 V CA 2.219 64.668 62.300 0.247 0.000 1.090 41 V CB -1.627 30.372 31.823 0.294 0.000 0.710 41 V HN 1.553 nan 8.190 nan 0.000 0.467 42 C N -0.666 118.747 119.300 0.189 0.000 2.472 42 C HA 0.304 4.767 4.460 0.005 0.000 0.278 42 C C 1.261 176.323 174.990 0.120 0.000 1.447 42 C CA -0.843 58.265 59.018 0.151 0.000 1.773 42 C CB -1.464 26.381 27.740 0.174 0.000 1.793 42 C HN 0.635 nan 8.230 nan 0.000 0.544 43 R N 1.842 122.410 120.500 0.113 0.000 2.992 43 R HA -0.161 4.182 4.340 0.005 0.000 0.263 43 R C -0.399 175.946 176.300 0.074 0.000 0.902 43 R CA 1.622 57.764 56.100 0.070 0.000 0.667 43 R CB -2.369 27.957 30.300 0.043 0.000 1.504 43 R HN 0.989 nan 8.270 nan 0.000 0.489 44 Q N -1.083 118.788 119.800 0.119 0.000 2.456 44 Q HA 0.722 5.065 4.340 0.005 0.000 0.284 44 Q C -2.919 173.168 176.000 0.145 0.000 1.061 44 Q CA -2.445 53.426 55.803 0.114 0.000 0.799 44 Q CB 2.333 31.143 28.738 0.121 0.000 1.445 44 Q HN -0.112 nan 8.270 nan 0.000 0.411 45 P HA -0.080 nan 4.420 nan 0.000 0.268 45 P C -1.038 176.406 177.300 0.240 0.000 1.208 45 P CA -0.068 63.112 63.100 0.132 0.000 0.777 45 P CB 0.192 31.937 31.700 0.074 0.000 0.875 46 Y N 1.534 121.951 120.300 0.195 0.000 2.709 46 Y HA -0.014 4.539 4.550 0.005 0.000 0.348 46 Y C 0.536 176.496 175.900 0.101 0.000 1.267 46 Y CA 0.703 58.892 58.100 0.149 0.000 1.486 46 Y CB 0.400 38.907 38.460 0.079 0.000 1.356 46 Y HN 0.301 nan 8.280 nan 0.000 0.639 47 D N 4.102 123.949 120.400 -0.921 0.000 2.375 47 D HA 0.102 4.745 4.640 0.005 0.000 0.241 47 D C 0.221 176.001 176.300 -0.867 0.000 1.361 47 D CA -0.343 53.295 54.000 -0.604 0.000 0.995 47 D CB 1.232 41.891 40.800 -0.234 0.000 1.312 47 D HN 0.459 nan 8.370 nan 0.000 0.576 48 V N 3.867 123.381 119.914 -0.668 0.000 2.527 48 V HA -0.271 3.852 4.120 0.005 0.000 0.255 48 V C 1.930 177.935 176.094 -0.148 0.000 1.081 48 V CA 1.910 64.028 62.300 -0.305 0.000 1.092 48 V CB -0.650 31.143 31.823 -0.049 0.000 0.673 48 V HN 0.602 nan 8.190 nan 0.000 0.470 49 N N -0.796 117.818 118.700 -0.142 0.000 2.457 49 N HA 0.012 4.755 4.740 0.005 0.000 0.180 49 N C 0.698 176.198 175.510 -0.016 0.000 1.050 49 N CA 0.141 53.157 53.050 -0.055 0.000 0.906 49 N CB 0.147 38.605 38.487 -0.048 0.000 0.968 49 N HN 0.484 nan 8.380 nan 0.000 0.445 50 R N 0.829 121.304 120.500 -0.041 0.000 2.393 50 R HA 0.183 4.526 4.340 0.005 0.000 0.310 50 R C -0.938 175.469 176.300 0.178 0.000 0.968 50 R CA -0.805 55.338 56.100 0.071 0.000 0.867 50 R CB 1.192 31.518 30.300 0.043 0.000 1.124 50 R HN -0.001 nan 8.270 nan 0.000 0.450 51 F N 4.225 124.235 119.950 0.099 0.000 2.538 51 F HA 0.222 4.752 4.527 0.005 0.000 0.371 51 F C -0.537 175.363 175.800 0.166 0.000 1.087 51 F CA 0.278 58.349 58.000 0.118 0.000 1.250 51 F CB 0.424 39.471 39.000 0.079 0.000 1.110 51 F HN 0.358 nan 8.300 nan 0.000 0.570 52 M N 7.887 127.214 119.600 -0.455 0.000 2.518 52 M HA 0.471 4.954 4.480 0.005 0.000 0.300 52 M C -1.325 174.727 176.300 -0.414 0.000 1.175 52 M CA -0.813 54.210 55.300 -0.461 0.000 0.890 52 M CB 2.568 35.143 32.600 -0.041 0.000 1.710 52 M HN 0.691 nan 8.290 nan 0.000 0.453 53 I N 1.085 121.409 120.570 -0.409 0.000 2.785 53 I HA 0.405 4.578 4.170 0.005 0.000 0.302 53 I C -0.946 174.872 176.117 -0.499 0.000 1.069 53 I CA -0.415 60.658 61.300 -0.378 0.000 1.045 53 I CB 2.307 39.983 38.000 -0.539 0.000 1.236 53 I HN 0.775 nan 8.210 nan 0.000 0.429 54 E N 6.256 125.954 120.200 -0.836 0.000 2.156 54 E HA 0.200 4.553 4.350 0.005 0.000 0.279 54 E C -1.266 175.161 176.600 -0.289 0.000 0.965 54 E CA -0.710 55.020 56.400 -1.116 0.000 0.789 54 E CB 1.496 30.039 29.700 -1.928 0.000 1.098 54 E HN 0.712 nan 8.360 nan 0.000 0.397 55 C N 5.245 124.519 119.300 -0.044 0.000 2.540 55 C HA 0.079 4.542 4.460 0.005 0.000 0.377 55 C C 1.335 176.291 174.990 -0.058 0.000 1.274 55 C CA -0.159 58.922 59.018 0.105 0.000 1.718 55 C CB -0.950 26.920 27.740 0.217 0.000 2.391 55 C HN 0.987 nan 8.230 nan 0.000 0.565 56 D N 3.517 123.894 120.400 -0.038 0.000 2.384 56 D HA -0.099 4.544 4.640 0.005 0.000 0.222 56 D C 1.436 177.659 176.300 -0.129 0.000 0.976 56 D CA 1.302 55.267 54.000 -0.059 0.000 0.915 56 D CB 0.153 40.962 40.800 0.015 0.000 0.896 56 D HN 0.647 nan 8.370 nan 0.000 0.523 57 I N 0.021 120.465 120.570 -0.210 0.000 2.834 57 I HA -0.055 4.118 4.170 0.005 0.000 0.239 57 I C 2.333 178.342 176.117 -0.180 0.000 1.073 57 I CA 0.548 61.662 61.300 -0.310 0.000 1.459 57 I CB -1.186 36.472 38.000 -0.571 0.000 1.288 57 I HN 0.303 nan 8.210 nan 0.000 0.455 58 C N 0.421 119.655 119.300 -0.110 0.000 2.576 58 C HA 0.223 4.686 4.460 0.005 0.000 0.267 58 C C 1.257 176.247 174.990 -0.000 0.000 1.364 58 C CA -0.500 58.500 59.018 -0.030 0.000 1.723 58 C CB -0.803 26.959 27.740 0.036 0.000 1.778 58 C HN 0.508 nan 8.230 nan 0.000 0.572 59 K N 0.505 120.891 120.400 -0.024 0.000 3.274 59 K HA -0.196 4.127 4.320 0.005 0.000 0.300 59 K C -0.283 176.326 176.600 0.014 0.000 1.230 59 K CA 1.572 57.846 56.287 -0.020 0.000 0.884 59 K CB -1.897 30.616 32.500 0.022 0.000 1.242 59 K HN 0.757 nan 8.250 nan 0.000 0.467 60 D N -1.144 119.257 120.400 0.001 0.000 2.432 60 D HA 0.484 5.127 4.640 0.005 0.000 0.258 60 D C -0.428 175.733 176.300 -0.231 0.000 1.146 60 D CA -0.207 53.788 54.000 -0.008 0.000 1.015 60 D CB 0.486 41.195 40.800 -0.151 0.000 1.107 60 D HN 0.036 nan 8.370 nan 0.000 0.529 61 W N 0.372 121.452 121.300 -0.367 0.000 2.736 61 W HA 0.519 5.182 4.660 0.005 0.000 0.335 61 W C -0.867 175.248 176.519 -0.673 0.000 1.059 61 W CA -0.571 56.517 57.345 -0.429 0.000 1.226 61 W CB 0.994 30.074 29.460 -0.634 0.000 1.416 61 W HN 0.074 nan 8.180 nan 0.000 0.505 62 F N 0.456 120.349 119.950 -0.094 0.000 2.563 62 F HA 0.344 4.874 4.527 0.005 0.000 0.316 62 F C 0.001 175.632 175.800 -0.282 0.000 1.076 62 F CA -1.420 56.488 58.000 -0.153 0.000 0.921 62 F CB 1.346 40.309 39.000 -0.063 0.000 1.209 62 F HN 0.182 nan 8.300 nan 0.000 0.462 63 H N 0.823 119.956 119.070 0.106 0.000 2.878 63 H HA 0.221 4.780 4.556 0.005 0.000 0.290 63 H C 1.282 176.577 175.328 -0.055 0.000 1.065 63 H CA 0.543 56.577 56.048 -0.023 0.000 1.477 63 H CB 1.078 30.864 29.762 0.041 0.000 1.484 63 H HN 0.909 nan 8.280 nan 0.000 0.504 64 G N 2.056 110.778 108.800 -0.131 0.000 2.545 64 G HA2 -0.400 3.562 3.960 0.005 0.000 0.222 64 G HA3 -0.400 3.562 3.960 0.005 0.000 0.222 64 G C 1.779 176.767 174.900 0.146 0.000 1.126 64 G CA 1.291 46.390 45.100 -0.002 0.000 0.754 64 G HN 0.648 nan 8.290 nan 0.000 0.583 65 S N -1.203 114.608 115.700 0.185 0.000 2.507 65 S HA -0.044 4.429 4.470 0.005 0.000 0.235 65 S C 1.982 176.668 174.600 0.143 0.000 0.988 65 S CA 1.098 59.394 58.200 0.161 0.000 0.944 65 S CB -0.425 62.854 63.200 0.132 0.000 0.762 65 S HN 0.347 nan 8.310 nan 0.000 0.526 66 C N 0.955 120.360 119.300 0.175 0.000 2.735 66 C HA 0.355 4.818 4.460 0.005 0.000 0.271 66 C C 1.973 177.051 174.990 0.146 0.000 1.281 66 C CA 0.195 59.322 59.018 0.182 0.000 1.719 66 C CB -0.387 27.523 27.740 0.282 0.000 2.024 66 C HN 0.675 nan 8.230 nan 0.000 0.566 67 V N -2.375 117.605 119.914 0.111 0.000 3.346 67 V HA 0.543 4.666 4.120 0.005 0.000 0.309 67 V C 0.985 177.116 176.094 0.063 0.000 1.457 67 V CA 0.511 62.847 62.300 0.059 0.000 1.069 67 V CB -0.763 31.062 31.823 0.002 0.000 0.944 67 V HN 0.415 nan 8.190 nan 0.000 0.449 68 G N 0.778 109.630 108.800 0.087 0.000 2.289 68 G HA2 -0.142 3.821 3.960 0.005 0.000 0.280 68 G HA3 -0.142 3.821 3.960 0.005 0.000 0.280 68 G C -0.259 174.693 174.900 0.087 0.000 1.089 68 G CA 0.245 45.402 45.100 0.095 0.000 0.939 68 G HN 1.102 nan 8.290 nan 0.000 0.499 69 V N 0.730 120.722 119.914 0.130 0.000 2.447 69 V HA 0.420 4.543 4.120 0.005 0.000 0.292 69 V C 0.113 176.418 176.094 0.352 0.000 1.021 69 V CA -1.365 61.042 62.300 0.180 0.000 0.850 69 V CB 1.712 33.572 31.823 0.062 0.000 1.005 69 V HN 0.382 nan 8.190 nan 0.000 0.426 70 E N 2.786 123.206 120.200 0.367 0.000 2.374 70 E HA 0.205 4.558 4.350 0.005 0.000 0.260 70 E C 0.934 177.401 176.600 -0.222 0.000 1.101 70 E CA -0.279 56.130 56.400 0.014 0.000 0.907 70 E CB 1.346 30.862 29.700 -0.307 0.000 1.014 70 E HN 0.676 nan 8.360 nan 0.000 0.427 71 E N 0.633 120.570 120.200 -0.438 0.000 2.118 71 E HA -0.224 4.129 4.350 0.005 0.000 0.195 71 E C 1.771 178.086 176.600 -0.474 0.000 0.992 71 E CA 1.135 57.001 56.400 -0.889 0.000 0.804 71 E CB -0.234 29.076 29.700 -0.649 0.000 0.741 71 E HN 0.546 nan 8.360 nan 0.000 0.458 72 H N -0.464 118.432 119.070 -0.289 0.000 2.546 72 H HA -0.027 4.532 4.556 0.005 0.000 0.277 72 H C 1.394 176.641 175.328 -0.134 0.000 1.004 72 H CA 0.835 56.751 56.048 -0.219 0.000 1.231 72 H CB -0.029 29.590 29.762 -0.237 0.000 1.382 72 H HN 0.236 nan 8.280 nan 0.000 0.580 73 H N 1.206 119.997 119.070 -0.464 0.000 2.372 73 H HA 0.135 4.693 4.556 0.005 0.000 0.301 73 H C 2.551 177.850 175.328 -0.049 0.000 1.065 73 H CA 1.175 57.087 56.048 -0.227 0.000 1.364 73 H CB -0.258 29.379 29.762 -0.208 0.000 1.406 73 H HN 0.527 nan 8.280 nan 0.000 0.521 74 A N 0.700 123.568 122.820 0.080 0.000 1.929 74 A HA -0.203 4.119 4.320 0.005 0.000 0.221 74 A C 2.616 180.250 177.584 0.083 0.000 1.211 74 A CA 2.136 54.242 52.037 0.115 0.000 0.657 74 A CB -1.180 17.873 19.000 0.089 0.000 0.827 74 A HN 0.295 nan 8.150 nan 0.000 0.462 75 V N -0.034 119.909 119.914 0.047 0.000 3.305 75 V HA -0.099 4.024 4.120 0.005 0.000 0.269 75 V C 1.137 177.261 176.094 0.050 0.000 1.157 75 V CA 2.068 64.385 62.300 0.028 0.000 1.157 75 V CB -0.648 31.171 31.823 -0.008 0.000 0.772 75 V HN 0.539 nan 8.190 nan 0.000 0.498 76 D N -0.189 120.288 120.400 0.128 0.000 2.327 76 D HA 0.187 4.830 4.640 0.005 0.000 0.205 76 D C 0.805 177.187 176.300 0.137 0.000 0.989 76 D CA 0.299 54.419 54.000 0.201 0.000 0.873 76 D CB 0.343 41.305 40.800 0.269 0.000 0.955 76 D HN 0.412 nan 8.370 nan 0.000 0.515 77 I N 1.910 122.544 120.570 0.107 0.000 2.396 77 I HA -0.024 4.148 4.170 0.005 0.000 0.289 77 I C 1.455 177.606 176.117 0.057 0.000 1.056 77 I CA -0.250 61.100 61.300 0.084 0.000 1.365 77 I CB 1.293 39.364 38.000 0.118 0.000 1.407 77 I HN -0.241 nan 8.210 nan 0.000 0.509 78 D N 6.439 126.857 120.400 0.030 0.000 2.178 78 D HA 0.074 4.717 4.640 0.005 0.000 0.217 78 D C 0.310 176.619 176.300 0.015 0.000 0.992 78 D CA 1.451 55.459 54.000 0.013 0.000 0.895 78 D CB 0.316 41.113 40.800 -0.004 0.000 1.031 78 D HN 0.321 nan 8.370 nan 0.000 0.453 79 L N 1.078 122.297 121.223 -0.007 0.000 2.343 79 L HA 0.246 4.589 4.340 0.005 0.000 0.278 79 L C -0.903 175.971 176.870 0.007 0.000 0.996 79 L CA -1.133 53.713 54.840 0.010 0.000 0.831 79 L CB 1.775 43.841 42.059 0.012 0.000 1.232 79 L HN 0.096 nan 8.230 nan 0.000 0.413 80 Y N 3.458 123.733 120.300 -0.040 0.000 2.335 80 Y HA 0.224 4.776 4.550 0.005 0.000 0.331 80 Y C -0.268 175.687 175.900 0.092 0.000 1.094 80 Y CA -0.039 58.038 58.100 -0.038 0.000 1.253 80 Y CB 0.376 38.791 38.460 -0.075 0.000 1.203 80 Y HN 0.442 nan 8.280 nan 0.000 0.508 81 H N 5.505 123.976 119.070 -0.998 0.000 2.481 81 H HA 0.356 4.915 4.556 0.005 0.000 0.333 81 H C -0.170 174.389 175.328 -1.283 0.000 1.066 81 H CA -1.218 54.355 56.048 -0.791 0.000 1.209 81 H CB 0.886 30.391 29.762 -0.428 0.000 1.445 81 H HN 0.924 nan 8.280 nan 0.000 0.488 82 C N 2.825 121.674 119.300 -0.752 0.000 2.580 82 C HA 0.209 4.672 4.460 0.005 0.000 0.371 82 C C -1.015 173.735 174.990 -0.400 0.000 1.308 82 C CA -1.607 57.006 59.018 -0.675 0.000 2.428 82 C CB 1.513 28.744 27.740 -0.850 0.000 2.529 82 C HN 0.615 nan 8.230 nan 0.000 0.657 83 P HA -0.189 nan 4.420 nan 0.000 0.219 83 P C 1.476 178.713 177.300 -0.104 0.000 1.161 83 P CA 2.049 65.056 63.100 -0.155 0.000 0.909 83 P CB -0.065 31.569 31.700 -0.110 0.000 0.793 84 N N -1.448 117.201 118.700 -0.085 0.000 2.142 84 N HA -0.102 4.641 4.740 0.005 0.000 0.186 84 N C 1.675 177.170 175.510 -0.026 0.000 1.023 84 N CA 1.091 54.123 53.050 -0.030 0.000 0.852 84 N CB -0.955 37.540 38.487 0.013 0.000 0.998 84 N HN 0.168 nan 8.380 nan 0.000 0.424 85 C N 0.926 120.190 119.300 -0.061 0.000 2.422 85 C HA 0.041 4.504 4.460 0.005 0.000 0.286 85 C C 2.694 177.679 174.990 -0.007 0.000 1.412 85 C CA 0.354 59.341 59.018 -0.052 0.000 1.786 85 C CB -1.299 26.314 27.740 -0.211 0.000 1.835 85 C HN 0.423 nan 8.230 nan 0.000 0.533 86 A N 0.704 123.498 122.820 -0.044 0.000 1.970 86 A HA -0.029 4.294 4.320 0.005 0.000 0.216 86 A C 2.261 179.850 177.584 0.008 0.000 1.170 86 A CA 1.577 53.616 52.037 0.004 0.000 0.645 86 A CB -0.652 18.323 19.000 -0.042 0.000 0.816 86 A HN 0.636 nan 8.150 nan 0.000 0.447 87 V N -2.366 117.543 119.914 -0.009 0.000 2.867 87 V HA -0.009 4.114 4.120 0.005 0.000 0.260 87 V C 1.524 177.594 176.094 -0.039 0.000 1.099 87 V CA 2.042 64.331 62.300 -0.019 0.000 1.122 87 V CB -0.402 31.411 31.823 -0.017 0.000 0.708 87 V HN 0.441 nan 8.190 nan 0.000 0.490 88 L N -1.278 119.913 121.223 -0.053 0.000 2.920 88 L HA 0.403 4.746 4.340 0.005 0.000 0.257 88 L C 1.776 178.424 176.870 -0.371 0.000 1.150 88 L CA 0.063 54.794 54.840 -0.180 0.000 0.959 88 L CB 0.072 42.014 42.059 -0.196 0.000 1.321 88 L HN 0.339 nan 8.230 nan 0.000 0.555 89 H N -0.290 118.748 119.070 -0.054 0.000 3.058 89 H HA 0.350 4.909 4.556 0.005 0.000 0.266 89 H C 0.897 176.269 175.328 0.073 0.000 1.135 89 H CA 0.752 56.776 56.048 -0.040 0.000 1.174 89 H CB 1.470 31.109 29.762 -0.204 0.000 1.581 89 H HN 0.269 nan 8.280 nan 0.000 0.553 90 G N 1.456 110.333 108.800 0.128 0.000 2.728 90 G HA2 -0.253 3.710 3.960 0.005 0.000 0.294 90 G HA3 -0.253 3.710 3.960 0.005 0.000 0.294 90 G C 0.021 174.997 174.900 0.127 0.000 1.342 90 G CA -0.197 44.961 45.100 0.097 0.000 0.866 90 G HN 0.405 nan 8.290 nan 0.000 0.534 91 S N -0.467 115.229 115.700 -0.006 0.000 2.617 91 S HA 0.705 5.178 4.470 0.005 0.000 0.269 91 S C 0.951 175.356 174.600 -0.324 0.000 1.292 91 S CA 0.459 58.599 58.200 -0.102 0.000 1.010 91 S CB 1.261 64.405 63.200 -0.093 0.000 0.944 91 S HN 2.266 nan 8.310 nan 0.000 0.536 92 S N 1.569 117.012 115.700 -0.429 0.000 2.550 92 S HA 0.136 4.608 4.470 0.005 0.000 0.285 92 S C 0.257 174.611 174.600 -0.410 0.000 1.326 92 S CA -0.641 57.179 58.200 -0.633 0.000 1.037 92 S CB -0.549 62.456 63.200 -0.325 0.000 0.838 92 S HN 0.632 nan 8.310 nan 0.000 0.519 93 L N 1.976 122.973 121.223 -0.376 0.000 2.305 93 L HA 0.335 4.678 4.340 0.005 0.000 0.281 93 L C 0.251 177.069 176.870 -0.088 0.000 1.085 93 L CA -0.545 54.185 54.840 -0.184 0.000 0.813 93 L CB 0.164 42.143 42.059 -0.133 0.000 1.157 93 L HN 0.493 nan 8.230 nan 0.000 0.436 94 M N 2.053 121.626 119.600 -0.045 0.000 2.613 94 M HA 0.405 4.888 4.480 0.005 0.000 0.301 94 M C -0.149 176.174 176.300 0.038 0.000 1.205 94 M CA -0.798 54.509 55.300 0.011 0.000 0.950 94 M CB 1.164 33.777 32.600 0.022 0.000 1.585 94 M HN 0.374 nan 8.290 nan 0.000 0.490 95 K N 1.010 121.468 120.400 0.097 0.000 2.218 95 K HA 0.235 4.558 4.320 0.005 0.000 0.276 95 K C -0.422 176.288 176.600 0.182 0.000 1.022 95 K CA -0.230 56.128 56.287 0.118 0.000 0.946 95 K CB 0.805 33.367 32.500 0.104 0.000 1.000 95 K HN 0.387 nan 8.250 nan 0.000 0.468 96 K N 2.966 123.434 120.400 0.114 0.000 2.258 96 K HA 0.129 4.452 4.320 0.005 0.000 0.284 96 K C -0.038 176.639 176.600 0.128 0.000 1.051 96 K CA -0.458 55.873 56.287 0.074 0.000 0.923 96 K CB 1.200 33.711 32.500 0.017 0.000 1.046 96 K HN 0.439 nan 8.250 nan 0.000 0.474 97 R N 2.938 123.450 120.500 0.019 0.000 2.441 97 R HA 0.131 4.474 4.340 0.005 0.000 0.284 97 R C 0.460 176.676 176.300 -0.140 0.000 1.070 97 R CA -0.102 55.968 56.100 -0.050 0.000 1.047 97 R CB 0.563 30.602 30.300 -0.435 0.000 1.016 97 R HN 0.861 nan 8.270 nan 0.000 0.477 98 R N 1.820 122.237 120.500 -0.138 0.000 2.526 98 R HA 0.150 4.493 4.340 0.005 0.000 0.346 98 R C -0.675 175.511 176.300 -0.190 0.000 0.926 98 R CA -0.479 55.525 56.100 -0.159 0.000 1.147 98 R CB 0.077 30.334 30.300 -0.072 0.000 1.629 98 R HN 0.711 nan 8.270 nan 0.000 0.516 99 N N -0.512 118.047 118.700 -0.234 0.000 2.416 99 N HA 0.116 4.859 4.740 0.005 0.000 0.276 99 N C -0.855 174.541 175.510 -0.189 0.000 1.261 99 N CA -0.864 52.074 53.050 -0.185 0.000 0.790 99 N CB 1.126 39.476 38.487 -0.229 0.000 1.554 99 N HN 0.151 nan 8.380 nan 0.000 0.481 100 W N -0.716 120.614 121.300 0.050 0.000 3.008 100 W HA 0.148 4.812 4.660 0.006 0.000 0.355 100 W C 1.196 177.776 176.519 0.102 0.000 1.095 100 W CA -0.175 57.212 57.345 0.071 0.000 1.738 100 W CB 0.305 29.819 29.460 0.091 0.000 1.091 100 W HN 0.789 nan 8.180 nan 0.000 0.574 101 H N -2.502 116.732 119.070 0.273 0.000 2.755 101 H HA 0.403 4.962 4.556 0.005 0.000 0.273 101 H C 0.787 176.184 175.328 0.115 0.000 1.055 101 H CA -0.250 55.909 56.048 0.184 0.000 1.191 101 H CB 0.152 29.996 29.762 0.138 0.000 1.536 101 H HN -0.335 nan 8.280 nan 0.000 0.529 102 R N 0.098 120.473 120.500 -0.208 0.000 2.832 102 R HA 0.255 4.598 4.340 0.005 0.000 0.271 102 R C 0.124 176.447 176.300 0.038 0.000 0.996 102 R CA -0.686 55.332 56.100 -0.137 0.000 0.977 102 R CB 0.501 30.661 30.300 -0.233 0.000 1.168 102 R HN 0.438 nan 8.270 nan 0.000 0.482 103 H N -0.468 118.600 119.070 -0.004 0.000 2.421 103 H HA -0.096 4.463 4.556 0.005 0.000 0.298 103 H C 0.079 175.387 175.328 -0.034 0.000 1.087 103 H CA 0.833 56.881 56.048 -0.000 0.000 1.330 103 H CB 0.450 30.201 29.762 -0.018 0.000 1.388 103 H HN 0.345 nan 8.280 nan 0.000 0.526 104 D N 0.524 120.950 120.400 0.044 0.000 2.479 104 D HA -0.059 4.583 4.640 0.005 0.000 0.218 104 D C 0.405 176.634 176.300 -0.119 0.000 1.131 104 D CA -0.676 53.257 54.000 -0.111 0.000 0.916 104 D CB 0.015 40.753 40.800 -0.103 0.000 1.022 104 D HN 0.359 nan 8.370 nan 0.000 0.515 105 Y N 1.626 121.906 120.300 -0.034 0.000 2.716 105 Y HA -0.015 4.538 4.550 0.005 0.000 0.302 105 Y C 1.632 177.463 175.900 -0.114 0.000 1.160 105 Y CA 0.919 58.966 58.100 -0.089 0.000 1.362 105 Y CB -1.005 37.408 38.460 -0.078 0.000 0.988 105 Y HN 0.233 nan 8.280 nan 0.000 0.546 106 T N -3.498 110.995 114.554 -0.102 0.000 3.022 106 T HA 0.152 4.505 4.350 0.005 0.000 0.250 106 T C 0.311 174.978 174.700 -0.055 0.000 1.060 106 T CA -0.367 61.702 62.100 -0.051 0.000 1.013 106 T CB -0.192 68.609 68.868 -0.112 0.000 0.982 106 T HN 0.425 nan 8.240 nan 0.000 0.508 107 E N 1.295 121.452 120.200 -0.072 0.000 2.413 107 E HA 0.232 4.585 4.350 0.005 0.000 0.263 107 E C 0.126 176.703 176.600 -0.039 0.000 1.015 107 E CA -0.303 56.064 56.400 -0.055 0.000 0.916 107 E CB 0.878 30.540 29.700 -0.063 0.000 0.947 107 E HN 0.473 nan 8.360 nan 0.000 0.440 108 I N 1.630 122.191 120.570 -0.015 0.000 3.045 108 I HA -0.129 4.043 4.170 0.005 0.000 0.288 108 I C 0.163 176.300 176.117 0.032 0.000 1.238 108 I CA 0.406 61.707 61.300 0.002 0.000 1.396 108 I CB 0.574 38.580 38.000 0.009 0.000 1.355 108 I HN 0.476 nan 8.210 nan 0.000 0.601 109 D N 4.959 125.389 120.400 0.050 0.000 2.505 109 D HA 0.280 4.923 4.640 0.005 0.000 0.242 109 D C -1.539 174.827 176.300 0.109 0.000 1.136 109 D CA -0.465 53.612 54.000 0.128 0.000 0.954 109 D CB 0.162 41.029 40.800 0.112 0.000 1.002 109 D HN 0.533 nan 8.370 nan 0.000 0.512 110 D N -0.313 120.150 120.400 0.105 0.000 2.601 110 D HA 0.377 5.020 4.640 0.005 0.000 0.230 110 D C 1.515 177.842 176.300 0.045 0.000 1.106 110 D CA -1.119 52.916 54.000 0.058 0.000 0.873 110 D CB 1.011 41.834 40.800 0.039 0.000 1.515 110 D HN 0.107 nan 8.370 nan 0.000 0.468 111 G N 0.421 109.226 108.800 0.009 0.000 2.743 111 G HA2 -0.400 3.563 3.960 0.005 0.000 0.222 111 G HA3 -0.400 3.563 3.960 0.005 0.000 0.222 111 G C 1.367 176.266 174.900 -0.001 0.000 1.085 111 G CA 1.414 46.504 45.100 -0.017 0.000 0.716 111 G HN 0.524 nan 8.290 nan 0.000 0.604 112 S N 0.003 115.719 115.700 0.027 0.000 2.434 112 S HA -0.154 4.319 4.470 0.005 0.000 0.240 112 S C 1.327 175.955 174.600 0.046 0.000 1.052 112 S CA 1.298 59.519 58.200 0.035 0.000 1.198 112 S CB -0.180 63.046 63.200 0.044 0.000 1.124 112 S HN 0.299 nan 8.310 nan 0.000 0.426 113 K N 2.252 122.707 120.400 0.091 0.000 2.154 113 K HA 0.451 4.774 4.320 0.005 0.000 0.264 113 K C -2.575 174.089 176.600 0.107 0.000 1.008 113 K CA -2.163 54.191 56.287 0.112 0.000 0.937 113 K CB 0.125 32.714 32.500 0.147 0.000 1.002 113 K HN 0.301 nan 8.250 nan 0.000 0.469 114 P HA 0.180 nan 4.420 nan 0.000 0.281 114 P C -0.528 176.861 177.300 0.149 0.000 1.249 114 P CA -0.721 62.423 63.100 0.074 0.000 0.810 114 P CB 0.560 32.303 31.700 0.071 0.000 1.008 115 V N 2.168 122.161 119.914 0.131 0.000 2.673 115 V HA -0.021 4.102 4.120 0.005 0.000 0.303 115 V C 0.674 176.873 176.094 0.175 0.000 1.046 115 V CA 0.450 62.877 62.300 0.212 0.000 1.126 115 V CB -0.616 31.321 31.823 0.189 0.000 0.934 115 V HN 0.491 nan 8.190 nan 0.000 0.487 116 Q N 2.153 122.005 119.800 0.086 0.000 2.306 116 Q HA 0.670 5.013 4.340 0.005 0.000 0.265 116 Q C -0.055 175.835 176.000 -0.183 0.000 1.022 116 Q CA -0.809 54.908 55.803 -0.144 0.000 0.853 116 Q CB 2.032 30.395 28.738 -0.624 0.000 1.327 116 Q HN 0.917 nan 8.270 nan 0.000 0.449 117 A N 0.752 123.366 122.820 -0.344 0.000 2.548 117 A HA 0.399 4.722 4.320 0.005 0.000 0.247 117 A C 1.133 178.433 177.584 -0.472 0.000 1.067 117 A CA 1.085 52.535 52.037 -0.979 0.000 0.757 117 A CB -0.715 18.012 19.000 -0.456 0.000 0.996 117 A HN 1.011 nan 8.150 nan 0.000 0.504 118 G N 1.784 110.148 108.800 -0.727 0.000 2.234 118 G HA2 -0.196 3.766 3.960 0.005 0.000 0.235 118 G HA3 -0.196 3.766 3.960 0.005 0.000 0.235 118 G C 0.684 175.636 174.900 0.087 0.000 0.997 118 G CA 0.823 45.871 45.100 -0.087 0.000 0.623 118 G HN 1.971 nan 8.290 nan 0.000 0.514 119 T N -1.403 113.232 114.554 0.134 0.000 2.748 119 T HA 0.468 4.821 4.350 0.005 0.000 0.304 119 T C 1.381 176.201 174.700 0.201 0.000 1.041 119 T CA 0.723 62.951 62.100 0.213 0.000 1.033 119 T CB 1.556 70.567 68.868 0.239 0.000 0.995 119 T HN 0.531 nan 8.240 nan 0.000 0.536 120 R N 0.049 120.653 120.500 0.173 0.000 2.081 120 R HA -0.095 4.248 4.340 0.005 0.000 0.235 120 R C 2.340 178.645 176.300 0.008 0.000 1.131 120 R CA 1.941 58.051 56.100 0.018 0.000 0.960 120 R CB -1.093 29.085 30.300 -0.204 0.000 0.856 120 R HN 0.794 nan 8.270 nan 0.000 0.436 121 T N 0.587 115.203 114.554 0.104 0.000 2.867 121 T HA -0.126 4.227 4.350 0.005 0.000 0.268 121 T C 1.207 175.944 174.700 0.062 0.000 1.057 121 T CA 1.294 63.444 62.100 0.084 0.000 1.136 121 T CB -0.316 68.669 68.868 0.195 0.000 0.874 121 T HN 0.256 nan 8.240 nan 0.000 0.466 122 F N 1.745 121.682 119.950 -0.022 0.000 2.051 122 F HA -0.091 4.439 4.527 0.005 0.000 0.296 122 F C 1.874 177.579 175.800 -0.158 0.000 1.122 122 F CA 1.032 58.976 58.000 -0.093 0.000 1.201 122 F CB -0.484 38.456 39.000 -0.100 0.000 0.978 122 F HN -0.017 nan 8.300 nan 0.000 0.472 123 I N 1.078 121.670 120.570 0.037 0.000 2.151 123 I HA -0.335 3.838 4.170 0.005 0.000 0.243 123 I C 2.458 178.475 176.117 -0.166 0.000 1.080 123 I CA 1.560 62.813 61.300 -0.077 0.000 1.339 123 I CB -0.982 37.035 38.000 0.029 0.000 1.039 123 I HN 0.144 nan 8.210 nan 0.000 0.409 124 K N 0.265 120.586 120.400 -0.133 0.000 2.044 124 K HA -0.244 4.079 4.320 0.005 0.000 0.210 124 K C 2.044 178.536 176.600 -0.180 0.000 1.049 124 K CA 1.909 58.115 56.287 -0.135 0.000 0.927 124 K CB -0.078 32.351 32.500 -0.119 0.000 0.713 124 K HN 0.434 nan 8.250 nan 0.000 0.443 125 E N 0.287 120.331 120.200 -0.259 0.000 2.047 125 E HA -0.195 4.158 4.350 0.005 0.000 0.191 125 E C 2.025 178.381 176.600 -0.406 0.000 0.987 125 E CA 0.879 57.086 56.400 -0.321 0.000 0.799 125 E CB -0.120 29.357 29.700 -0.372 0.000 0.752 125 E HN 0.160 nan 8.360 nan 0.000 0.449 126 L N 1.587 122.461 121.223 -0.582 0.000 2.079 126 L HA -0.189 4.154 4.340 0.005 0.000 0.210 126 L C 2.164 178.944 176.870 -0.151 0.000 1.081 126 L CA 1.704 56.227 54.840 -0.528 0.000 0.752 126 L CB -0.155 41.518 42.059 -0.644 0.000 0.896 126 L HN -0.070 nan 8.230 nan 0.000 0.433 127 R N -0.836 119.599 120.500 -0.109 0.000 2.092 127 R HA -0.081 4.262 4.340 0.005 0.000 0.231 127 R C 2.272 178.578 176.300 0.010 0.000 1.119 127 R CA 1.420 57.522 56.100 0.003 0.000 0.970 127 R CB -0.391 29.899 30.300 -0.018 0.000 0.864 127 R HN 0.642 nan 8.270 nan 0.000 0.440 128 S N 0.115 115.777 115.700 -0.063 0.000 2.558 128 S HA 0.081 4.554 4.470 0.005 0.000 0.217 128 S C 0.850 175.391 174.600 -0.099 0.000 0.975 128 S CA -0.254 57.905 58.200 -0.067 0.000 0.912 128 S CB 0.103 63.248 63.200 -0.092 0.000 0.776 128 S HN 0.092 nan 8.310 nan 0.000 0.526 129 R N 0.714 121.131 120.500 -0.139 0.000 2.738 129 R HA 0.383 4.726 4.340 0.005 0.000 0.268 129 R C -0.831 175.301 176.300 -0.278 0.000 1.062 129 R CA -0.035 55.879 56.100 -0.311 0.000 1.158 129 R CB 0.576 30.544 30.300 -0.554 0.000 1.046 129 R HN 0.159 nan 8.270 nan 0.000 0.493 130 V N 3.461 123.108 119.914 -0.445 0.000 2.448 130 V HA 0.438 4.560 4.120 0.005 0.000 0.295 130 V C -0.717 175.130 176.094 -0.411 0.000 1.025 130 V CA -0.490 61.667 62.300 -0.239 0.000 0.859 130 V CB 1.166 32.908 31.823 -0.135 0.000 0.988 130 V HN 0.489 nan 8.190 nan 0.000 0.431 131 F N 4.442 124.447 119.950 0.091 0.000 2.563 131 F HA 0.648 5.178 4.527 0.005 0.000 0.316 131 F C -2.114 173.745 175.800 0.098 0.000 1.076 131 F CA -2.420 55.649 58.000 0.115 0.000 0.921 131 F CB 1.889 41.020 39.000 0.218 0.000 1.209 131 F HN 0.311 nan 8.300 nan 0.000 0.462 132 P HA 0.058 nan 4.420 nan 0.000 0.271 132 P C -0.282 177.202 177.300 0.306 0.000 1.226 132 P CA -0.052 63.172 63.100 0.207 0.000 0.765 132 P CB 1.447 33.206 31.700 0.100 0.000 0.835 133 S N 2.379 118.230 115.700 0.252 0.000 2.563 133 S HA 0.163 4.636 4.470 0.005 0.000 0.284 133 S C 1.629 176.391 174.600 0.270 0.000 1.331 133 S CA 0.085 58.421 58.200 0.226 0.000 1.047 133 S CB 0.092 63.378 63.200 0.143 0.000 0.859 133 S HN 0.518 nan 8.310 nan 0.000 0.514 134 A N 3.493 126.425 122.820 0.186 0.000 2.168 134 A HA 0.007 4.330 4.320 0.005 0.000 0.215 134 A C 1.677 179.246 177.584 -0.024 0.000 1.152 134 A CA 1.073 53.155 52.037 0.075 0.000 0.716 134 A CB -0.471 18.544 19.000 0.026 0.000 0.794 134 A HN 0.902 nan 8.150 nan 0.000 0.465 135 D N 0.452 120.865 120.400 0.022 0.000 2.182 135 D HA -0.174 4.469 4.640 0.005 0.000 0.201 135 D C 1.633 177.924 176.300 -0.016 0.000 0.986 135 D CA 1.379 55.376 54.000 -0.005 0.000 0.847 135 D CB -0.286 40.526 40.800 0.019 0.000 0.942 135 D HN 0.651 nan 8.370 nan 0.000 0.467 136 E N -0.072 120.139 120.200 0.019 0.000 2.209 136 E HA -0.143 4.210 4.350 0.005 0.000 0.196 136 E C 2.174 178.729 176.600 -0.075 0.000 0.993 136 E CA 0.869 57.282 56.400 0.022 0.000 0.819 136 E CB 0.054 29.845 29.700 0.152 0.000 0.745 136 E HN 0.538 nan 8.360 nan 0.000 0.477 137 I N -2.104 118.339 120.570 -0.211 0.000 4.530 137 I HA 0.180 4.353 4.170 0.005 0.000 0.318 137 I C 1.002 177.011 176.117 -0.181 0.000 1.257 137 I CA -0.473 60.686 61.300 -0.235 0.000 1.301 137 I CB 0.125 37.845 38.000 -0.467 0.000 1.297 137 I HN -0.156 nan 8.210 nan 0.000 0.451 138 I N 1.612 122.062 120.570 -0.199 0.000 2.779 138 I HA 0.338 4.510 4.170 0.005 0.000 0.285 138 I C -0.444 175.602 176.117 -0.119 0.000 1.134 138 I CA -0.091 61.103 61.300 -0.177 0.000 1.398 138 I CB 0.958 38.851 38.000 -0.179 0.000 1.404 138 I HN 0.000 nan 8.210 nan 0.000 0.587 139 I N 4.363 124.868 120.570 -0.107 0.000 2.354 139 I HA 0.347 4.520 4.170 0.005 0.000 0.292 139 I C -0.061 175.980 176.117 -0.127 0.000 0.989 139 I CA -0.660 60.582 61.300 -0.097 0.000 1.188 139 I CB 1.414 39.374 38.000 -0.067 0.000 1.342 139 I HN 0.652 nan 8.210 nan 0.000 0.457 140 K N 8.313 128.628 120.400 -0.142 0.000 2.138 140 K HA 0.786 5.109 4.320 0.005 0.000 0.263 140 K C -0.555 175.904 176.600 -0.236 0.000 0.965 140 K CA -0.587 55.592 56.287 -0.180 0.000 0.868 140 K CB 1.991 34.386 32.500 -0.175 0.000 1.083 140 K HN 0.597 nan 8.250 nan 0.000 0.443 141 M N -0.830 118.596 119.600 -0.289 0.000 3.012 141 M HA 0.366 4.849 4.480 0.005 0.000 0.272 141 M C -1.413 174.661 176.300 -0.377 0.000 1.187 141 M CA -1.081 54.003 55.300 -0.360 0.000 0.813 141 M CB 1.656 34.038 32.600 -0.364 0.000 1.626 141 M HN 0.383 nan 8.290 nan 0.000 0.507 142 H N 0.360 119.331 119.070 -0.165 0.000 2.487 142 H HA 0.315 4.872 4.556 0.002 0.000 0.333 142 H C 1.086 176.318 175.328 -0.159 0.000 1.114 142 H CA 0.659 56.629 56.048 -0.129 0.000 1.310 142 H CB 1.884 31.584 29.762 -0.105 0.000 1.462 142 H HN 0.974 nan 8.280 nan 0.000 0.516 143 G N 1.647 110.454 108.800 0.011 0.000 2.513 143 G HA2 -0.356 3.607 3.960 0.005 0.000 0.219 143 G HA3 -0.356 3.607 3.960 0.005 0.000 0.219 143 G C 1.612 176.451 174.900 -0.102 0.000 1.160 143 G CA 1.365 46.425 45.100 -0.067 0.000 0.767 143 G HN 0.627 nan 8.290 nan 0.000 0.571 144 S N -0.130 115.533 115.700 -0.061 0.000 2.465 144 S HA -0.147 4.326 4.470 0.005 0.000 0.241 144 S C 2.085 176.625 174.600 -0.100 0.000 1.000 144 S CA 1.637 59.790 58.200 -0.078 0.000 0.964 144 S CB -0.246 62.913 63.200 -0.068 0.000 0.763 144 S HN 0.628 nan 8.310 nan 0.000 0.512 145 Q N -0.190 119.530 119.800 -0.133 0.000 2.250 145 Q HA 0.286 4.629 4.340 0.005 0.000 0.200 145 Q C 0.213 176.004 176.000 -0.347 0.000 0.941 145 Q CA -0.013 55.664 55.803 -0.211 0.000 0.872 145 Q CB -0.100 28.477 28.738 -0.268 0.000 0.965 145 Q HN 0.432 nan 8.270 nan 0.000 0.480 146 L N 2.927 123.918 121.223 -0.387 0.000 2.617 146 L HA 0.052 4.395 4.340 0.005 0.000 0.282 146 L C -0.239 176.445 176.870 -0.311 0.000 1.174 146 L CA 0.777 55.341 54.840 -0.461 0.000 1.016 146 L CB -0.449 41.291 42.059 -0.533 0.000 1.337 146 L HN 0.064 nan 8.230 nan 0.000 0.460 147 T N -0.503 113.936 114.554 -0.191 0.000 2.901 147 T HA 0.275 4.628 4.350 0.005 0.000 0.293 147 T C 0.575 175.236 174.700 -0.064 0.000 1.084 147 T CA -0.296 61.738 62.100 -0.110 0.000 1.008 147 T CB 1.372 70.215 68.868 -0.042 0.000 1.170 147 T HN 0.498 nan 8.240 nan 0.000 0.509 148 Q N 0.384 120.143 119.800 -0.069 0.000 2.077 148 Q HA -0.224 4.119 4.340 0.005 0.000 0.206 148 Q C 2.287 178.276 176.000 -0.018 0.000 0.989 148 Q CA 1.876 57.649 55.803 -0.050 0.000 0.853 148 Q CB -0.152 28.579 28.738 -0.012 0.000 0.907 148 Q HN 0.696 nan 8.270 nan 0.000 0.418 149 R N -0.606 119.902 120.500 0.013 0.000 2.096 149 R HA -0.229 4.114 4.340 0.005 0.000 0.240 149 R C 2.116 178.425 176.300 0.015 0.000 1.139 149 R CA 2.049 58.161 56.100 0.020 0.000 0.952 149 R CB -0.937 29.385 30.300 0.037 0.000 0.854 149 R HN 0.535 nan 8.270 nan 0.000 0.436 150 Y N 0.377 120.657 120.300 -0.033 0.000 2.165 150 Y HA -0.194 4.360 4.550 0.007 0.000 0.286 150 Y C 1.670 177.599 175.900 0.049 0.000 1.155 150 Y CA 1.983 60.111 58.100 0.047 0.000 1.164 150 Y CB -0.112 38.333 38.460 -0.024 0.000 0.978 150 Y HN 0.072 nan 8.280 nan 0.000 0.513 151 L N -0.264 120.991 121.223 0.054 0.000 2.217 151 L HA -0.145 4.198 4.340 0.005 0.000 0.211 151 L C 2.308 179.074 176.870 -0.174 0.000 1.107 151 L CA 1.283 56.086 54.840 -0.062 0.000 0.783 151 L CB -0.459 41.503 42.059 -0.162 0.000 0.919 151 L HN 0.244 nan 8.230 nan 0.000 0.442 152 E N 0.625 120.704 120.200 -0.201 0.000 2.047 152 E HA -0.228 4.125 4.350 0.005 0.000 0.191 152 E C 2.548 178.994 176.600 -0.257 0.000 0.987 152 E CA 1.982 58.213 56.400 -0.283 0.000 0.799 152 E CB 0.032 29.645 29.700 -0.145 0.000 0.752 152 E HN 0.429 nan 8.360 nan 0.000 0.449 153 K N 0.535 120.753 120.400 -0.303 0.000 2.007 153 K HA -0.087 4.236 4.320 0.005 0.000 0.206 153 K C 1.836 178.139 176.600 -0.494 0.000 1.047 153 K CA 1.637 57.669 56.287 -0.426 0.000 0.937 153 K CB -1.036 31.098 32.500 -0.611 0.000 0.718 153 K HN 0.282 nan 8.250 nan 0.000 0.438 154 H N -0.598 118.271 119.070 -0.335 0.000 2.535 154 H HA 0.273 4.833 4.556 0.006 0.000 0.273 154 H C 1.380 176.621 175.328 -0.146 0.000 0.983 154 H CA 0.590 56.466 56.048 -0.288 0.000 1.238 154 H CB 0.165 29.613 29.762 -0.523 0.000 1.412 154 H HN 0.691 nan 8.280 nan 0.000 0.562 155 G N 1.196 109.966 108.800 -0.050 0.000 2.587 155 G HA2 -0.191 3.772 3.960 0.005 0.000 0.212 155 G HA3 -0.191 3.772 3.960 0.005 0.000 0.212 155 G C -1.098 173.898 174.900 0.160 0.000 1.327 155 G CA -0.141 44.971 45.100 0.020 0.000 0.898 155 G HN 0.315 nan 8.290 nan 0.000 0.551 156 F N 2.193 122.138 119.950 -0.009 0.000 3.355 156 F HA 0.502 5.032 4.527 0.006 0.000 0.418 156 F C -0.322 175.525 175.800 0.078 0.000 1.094 156 F CA -0.724 57.281 58.000 0.009 0.000 1.327 156 F CB 0.396 39.357 39.000 -0.065 0.000 2.583 156 F HN 0.637 nan 8.300 nan 0.000 0.694 157 D N 1.876 122.393 120.400 0.194 0.000 2.651 157 D HA 0.441 5.084 4.640 0.005 0.000 0.280 157 D C -0.691 175.838 176.300 0.381 0.000 1.496 157 D CA 0.015 54.136 54.000 0.202 0.000 0.792 157 D CB 0.568 41.480 40.800 0.185 0.000 1.144 157 D HN 0.171 nan 8.370 nan 0.000 0.470 158 V N -4.394 115.595 119.914 0.126 0.000 3.048 158 V HA 0.717 4.840 4.120 0.005 0.000 0.303 158 V C -3.144 172.746 176.094 -0.341 0.000 1.214 158 V CA -2.534 59.686 62.300 -0.134 0.000 0.984 158 V CB 2.095 33.928 31.823 0.016 0.000 1.054 158 V HN -0.275 nan 8.190 nan 0.000 0.430 159 P HA 0.435 nan 4.420 nan 0.000 0.269 159 P C -0.707 176.496 177.300 -0.162 0.000 1.209 159 P CA 0.265 63.111 63.100 -0.423 0.000 0.776 159 P CB 0.400 31.756 31.700 -0.573 0.000 0.876 160 I N 2.351 122.915 120.570 -0.009 0.000 2.530 160 I HA 0.507 4.680 4.170 0.005 0.000 0.297 160 I C -0.149 176.000 176.117 0.054 0.000 1.011 160 I CA -0.926 60.375 61.300 0.001 0.000 1.107 160 I CB 1.884 39.866 38.000 -0.030 0.000 1.285 160 I HN 0.255 nan 8.210 nan 0.000 0.436 161 M N 6.922 126.507 119.600 -0.026 0.000 2.321 161 M HA 0.516 4.999 4.480 0.005 0.000 0.315 161 M C -1.716 174.556 176.300 -0.048 0.000 1.052 161 M CA -0.359 54.924 55.300 -0.029 0.000 0.936 161 M CB 1.662 34.196 32.600 -0.109 0.000 1.639 161 M HN 0.250 nan 8.290 nan 0.000 0.433 162 V N 8.098 128.025 119.914 0.022 0.000 2.327 162 V HA 0.368 4.491 4.120 0.005 0.000 0.272 162 V C -2.128 173.968 176.094 0.003 0.000 1.019 162 V CA -0.991 61.311 62.300 0.004 0.000 0.814 162 V CB 1.121 33.014 31.823 0.117 0.000 1.040 162 V HN 0.799 nan 8.190 nan 0.000 0.440 163 P HA -0.031 nan 4.420 nan 0.000 0.234 163 P C 0.039 177.422 177.300 0.138 0.000 1.162 163 P CA 1.111 64.136 63.100 -0.125 0.000 0.759 163 P CB 0.118 31.662 31.700 -0.260 0.000 0.813 164 K N -1.269 119.203 120.400 0.120 0.000 2.501 164 K HA 0.321 4.644 4.320 0.005 0.000 0.252 164 K C 0.343 177.018 176.600 0.126 0.000 0.934 164 K CA -0.702 55.669 56.287 0.141 0.000 0.797 164 K CB 1.874 34.447 32.500 0.122 0.000 1.270 164 K HN -0.195 nan 8.250 nan 0.000 0.431 165 L N 0.978 122.270 121.223 0.115 0.000 2.376 165 L HA -0.062 4.281 4.340 0.005 0.000 0.219 165 L C -0.017 176.857 176.870 0.008 0.000 1.133 165 L CA 0.719 55.589 54.840 0.049 0.000 0.816 165 L CB -0.165 41.897 42.059 0.005 0.000 0.933 165 L HN 0.609 nan 8.230 nan 0.000 0.449 166 D N 1.777 122.191 120.400 0.023 0.000 2.581 166 D HA -0.107 4.536 4.640 0.005 0.000 0.238 166 D C 0.512 176.800 176.300 -0.020 0.000 1.145 166 D CA 0.776 54.775 54.000 -0.001 0.000 0.866 166 D CB 0.336 41.141 40.800 0.009 0.000 1.151 166 D HN 0.191 nan 8.370 nan 0.000 0.500 167 D N 1.127 121.500 120.400 -0.045 0.000 3.077 167 D HA -0.234 4.409 4.640 0.005 0.000 0.217 167 D C 1.339 177.591 176.300 -0.081 0.000 1.162 167 D CA 0.390 54.352 54.000 -0.063 0.000 0.943 167 D CB -1.094 39.669 40.800 -0.061 0.000 1.122 167 D HN 0.457 nan 8.370 nan 0.000 0.413 168 L N -0.329 120.847 121.223 -0.079 0.000 2.375 168 L HA 0.095 4.438 4.340 0.005 0.000 0.215 168 L C 2.121 178.904 176.870 -0.144 0.000 1.108 168 L CA 1.241 56.022 54.840 -0.098 0.000 0.830 168 L CB -0.142 41.882 42.059 -0.058 0.000 0.959 168 L HN 0.372 nan 8.230 nan 0.000 0.457 169 G N 0.672 109.388 108.800 -0.139 0.000 2.179 169 G HA2 -0.304 3.659 3.960 0.005 0.000 0.260 169 G HA3 -0.304 3.659 3.960 0.005 0.000 0.260 169 G C 0.067 174.845 174.900 -0.203 0.000 0.977 169 G CA 0.316 45.323 45.100 -0.156 0.000 0.641 169 G HN 0.200 nan 8.290 nan 0.000 0.533 170 L N 1.496 122.577 121.223 -0.236 0.000 2.295 170 L HA 0.739 5.081 4.340 0.005 0.000 0.288 170 L C 0.525 177.231 176.870 -0.273 0.000 1.079 170 L CA -0.943 53.703 54.840 -0.323 0.000 0.830 170 L CB 0.494 42.315 42.059 -0.397 0.000 1.200 170 L HN 0.288 nan 8.230 nan 0.000 0.438 171 R N 5.172 125.520 120.500 -0.252 0.000 2.346 171 R HA 0.760 5.103 4.340 0.005 0.000 0.311 171 R C -1.447 174.684 176.300 -0.281 0.000 0.983 171 R CA -0.485 55.481 56.100 -0.223 0.000 0.880 171 R CB 0.713 30.910 30.300 -0.172 0.000 1.100 171 R HN 0.812 nan 8.270 nan 0.000 0.453 172 L N 4.423 125.466 121.223 -0.300 0.000 2.303 172 L HA 0.657 5.000 4.340 0.005 0.000 0.256 172 L C -2.046 174.606 176.870 -0.363 0.000 1.034 172 L CA -2.355 52.233 54.840 -0.420 0.000 0.832 172 L CB 2.439 44.255 42.059 -0.405 0.000 1.403 172 L HN 0.657 nan 8.230 nan 0.000 0.419 173 P HA 0.079 nan 4.420 nan 0.000 0.276 173 P C -0.434 176.794 177.300 -0.119 0.000 1.244 173 P CA -0.302 62.559 63.100 -0.399 0.000 0.801 173 P CB 1.274 32.428 31.700 -0.909 0.000 1.006 174 S N 1.708 117.405 115.700 -0.005 0.000 2.553 174 S HA -0.035 4.438 4.470 0.005 0.000 0.293 174 S C -1.458 173.251 174.600 0.182 0.000 1.296 174 S CA -0.507 57.745 58.200 0.088 0.000 1.046 174 S CB -0.712 62.555 63.200 0.111 0.000 0.810 174 S HN 0.266 nan 8.310 nan 0.000 0.505 175 P HA 0.029 nan 4.420 nan 0.000 0.242 175 P C 0.766 178.235 177.300 0.282 0.000 1.198 175 P CA 0.835 64.090 63.100 0.257 0.000 0.756 175 P CB -0.206 31.610 31.700 0.193 0.000 0.911 176 T N -6.411 108.288 114.554 0.243 0.000 3.054 176 T HA 0.151 4.504 4.350 0.005 0.000 0.255 176 T C 0.306 175.150 174.700 0.240 0.000 1.035 176 T CA -0.421 61.784 62.100 0.175 0.000 0.941 176 T CB -0.750 68.181 68.868 0.105 0.000 1.026 176 T HN -0.149 nan 8.240 nan 0.000 0.533 177 F N 4.799 124.870 119.950 0.202 0.000 2.571 177 F HA 0.352 4.882 4.527 0.005 0.000 0.390 177 F C 0.918 176.923 175.800 0.342 0.000 1.043 177 F CA -0.613 57.515 58.000 0.214 0.000 1.164 177 F CB 0.233 39.356 39.000 0.205 0.000 1.049 177 F HN 0.314 nan 8.300 nan 0.000 0.552 178 S N 3.864 119.527 115.700 -0.060 0.000 2.745 178 S HA 0.417 4.890 4.470 0.005 0.000 0.292 178 S C 1.038 175.602 174.600 -0.060 0.000 1.133 178 S CA -0.321 57.900 58.200 0.035 0.000 0.998 178 S CB 1.269 64.413 63.200 -0.094 0.000 1.087 178 S HN 0.719 nan 8.310 nan 0.000 0.551 179 V N -1.251 118.678 119.914 0.025 0.000 2.759 179 V HA -0.103 4.020 4.120 0.005 0.000 0.256 179 V C 2.098 178.135 176.094 -0.095 0.000 1.080 179 V CA 1.576 63.822 62.300 -0.090 0.000 1.101 179 V CB -1.447 30.226 31.823 -0.249 0.000 0.698 179 V HN 0.820 nan 8.190 nan 0.000 0.477 180 M N 0.347 119.888 119.600 -0.100 0.000 2.156 180 M HA -0.104 4.379 4.480 0.005 0.000 0.264 180 M C 2.094 178.323 176.300 -0.118 0.000 1.067 180 M CA 2.042 57.298 55.300 -0.073 0.000 1.131 180 M CB -0.491 32.075 32.600 -0.057 0.000 1.368 180 M HN 0.385 nan 8.290 nan 0.000 0.416 181 D N -0.118 120.105 120.400 -0.295 0.000 2.117 181 D HA -0.146 4.497 4.640 0.005 0.000 0.197 181 D C 2.027 178.174 176.300 -0.255 0.000 0.987 181 D CA 1.360 55.102 54.000 -0.429 0.000 0.829 181 D CB -0.146 39.912 40.800 -1.237 0.000 0.961 181 D HN 0.160 nan 8.370 nan 0.000 0.460 182 V N 1.596 121.329 119.914 -0.303 0.000 2.250 182 V HA -0.287 3.836 4.120 0.005 0.000 0.250 182 V C 2.515 178.676 176.094 0.112 0.000 1.060 182 V CA 1.955 64.286 62.300 0.052 0.000 1.030 182 V CB -0.518 31.329 31.823 0.040 0.000 0.643 182 V HN 0.237 nan 8.190 nan 0.000 0.445 183 E N -0.143 120.094 120.200 0.063 0.000 2.058 183 E HA -0.302 4.051 4.350 0.005 0.000 0.194 183 E C 2.475 179.137 176.600 0.103 0.000 0.997 183 E CA 1.734 58.192 56.400 0.096 0.000 0.801 183 E CB -0.159 29.599 29.700 0.098 0.000 0.746 183 E HN 0.471 nan 8.360 nan 0.000 0.450 184 R N -0.880 119.672 120.500 0.088 0.000 2.103 184 R HA -0.209 4.134 4.340 0.005 0.000 0.242 184 R C 2.076 178.401 176.300 0.041 0.000 1.142 184 R CA 1.926 58.058 56.100 0.053 0.000 0.960 184 R CB -0.230 30.094 30.300 0.040 0.000 0.858 184 R HN 0.268 nan 8.270 nan 0.000 0.439 185 Y N -0.916 119.433 120.300 0.081 0.000 2.269 185 Y HA -0.067 4.486 4.550 0.006 0.000 0.294 185 Y C 2.218 178.173 175.900 0.091 0.000 1.120 185 Y CA 0.967 59.133 58.100 0.109 0.000 1.159 185 Y CB 0.010 38.580 38.460 0.184 0.000 1.024 185 Y HN -0.139 nan 8.280 nan 0.000 0.532 186 V N -1.143 118.917 119.914 0.244 0.000 2.488 186 V HA 0.158 4.281 4.120 0.005 0.000 0.246 186 V C 0.827 176.988 176.094 0.112 0.000 1.046 186 V CA 1.177 63.577 62.300 0.167 0.000 1.053 186 V CB -1.002 30.909 31.823 0.146 0.000 0.679 186 V HN 0.531 nan 8.190 nan 0.000 0.458 187 G N -0.780 108.079 108.800 0.098 0.000 3.367 187 G HA2 0.120 4.083 3.960 0.005 0.000 0.686 187 G HA3 0.120 4.083 3.960 0.005 0.000 0.686 187 G C 0.442 175.393 174.900 0.085 0.000 1.146 187 G CA -0.332 44.809 45.100 0.069 0.000 0.913 187 G HN 0.557 nan 8.290 nan 0.000 0.554 188 G N 0.885 109.735 108.800 0.083 0.000 2.470 188 G HA2 0.025 3.988 3.960 0.005 0.000 0.220 188 G HA3 0.025 3.988 3.960 0.005 0.000 0.220 188 G C 1.147 176.125 174.900 0.129 0.000 1.121 188 G CA 1.736 46.916 45.100 0.133 0.000 0.766 188 G HN 1.143 nan 8.290 nan 0.000 0.553 189 D N -0.372 120.070 120.400 0.070 0.000 2.340 189 D HA 0.076 4.719 4.640 0.005 0.000 0.217 189 D C 0.829 177.167 176.300 0.064 0.000 1.081 189 D CA -0.254 53.784 54.000 0.064 0.000 0.842 189 D CB -0.087 40.730 40.800 0.029 0.000 0.934 189 D HN 0.273 nan 8.370 nan 0.000 0.511 190 K N 0.921 121.364 120.400 0.071 0.000 2.322 190 K HA 0.250 4.573 4.320 0.005 0.000 0.283 190 K C -0.538 176.099 176.600 0.062 0.000 1.042 190 K CA -0.559 55.765 56.287 0.061 0.000 0.958 190 K CB 1.136 33.676 32.500 0.066 0.000 0.984 190 K HN -0.185 nan 8.250 nan 0.000 0.473 191 V N 6.609 126.551 119.914 0.046 0.000 2.649 191 V HA 0.261 4.384 4.120 0.005 0.000 0.292 191 V C 0.323 176.430 176.094 0.021 0.000 1.055 191 V CA -0.196 62.126 62.300 0.038 0.000 1.023 191 V CB 0.651 32.491 31.823 0.029 0.000 0.992 191 V HN 0.753 nan 8.190 nan 0.000 0.480 192 I N 0.799 121.372 120.570 0.004 0.000 3.074 192 I HA 0.651 4.824 4.170 0.005 0.000 0.310 192 I C -1.094 174.987 176.117 -0.061 0.000 1.153 192 I CA -0.997 60.285 61.300 -0.030 0.000 0.993 192 I CB 2.616 40.582 38.000 -0.057 0.000 1.237 192 I HN 0.323 nan 8.210 nan 0.000 0.443 193 D N 3.573 123.925 120.400 -0.081 0.000 2.249 193 D HA 0.468 5.111 4.640 0.005 0.000 0.246 193 D C -0.298 175.910 176.300 -0.153 0.000 1.114 193 D CA -0.018 53.922 54.000 -0.099 0.000 0.854 193 D CB 2.595 43.341 40.800 -0.090 0.000 1.132 193 D HN 0.283 nan 8.370 nan 0.000 0.461 194 V N 2.812 122.635 119.914 -0.152 0.000 2.994 194 V HA 0.542 4.664 4.120 0.005 0.000 0.318 194 V C 0.286 176.284 176.094 -0.159 0.000 1.085 194 V CA -0.827 61.357 62.300 -0.193 0.000 0.998 194 V CB 2.228 33.948 31.823 -0.172 0.000 1.063 194 V HN 0.375 nan 8.190 nan 0.000 0.447 195 I N 1.379 121.854 120.570 -0.160 0.000 2.499 195 I HA 0.313 4.486 4.170 0.005 0.000 0.288 195 I C -0.874 175.156 176.117 -0.145 0.000 1.048 195 I CA -0.393 60.824 61.300 -0.139 0.000 1.062 195 I CB 1.994 39.920 38.000 -0.123 0.000 1.238 195 I HN 0.531 nan 8.210 nan 0.000 0.426 196 D N 6.408 126.720 120.400 -0.146 0.000 2.508 196 D HA 0.105 4.748 4.640 0.005 0.000 0.224 196 D C 1.211 177.460 176.300 -0.086 0.000 1.171 196 D CA 0.025 53.942 54.000 -0.139 0.000 1.006 196 D CB 0.942 41.679 40.800 -0.105 0.000 1.073 196 D HN 0.288 nan 8.370 nan 0.000 0.513 197 V N 3.302 123.185 119.914 -0.052 0.000 2.313 197 V HA -0.320 3.803 4.120 0.005 0.000 0.253 197 V C 2.265 178.371 176.094 0.021 0.000 1.070 197 V CA 2.320 64.618 62.300 -0.002 0.000 1.057 197 V CB -0.620 31.233 31.823 0.049 0.000 0.653 197 V HN 0.654 nan 8.190 nan 0.000 0.450 198 A N -1.226 121.623 122.820 0.048 0.000 2.261 198 A HA 0.071 4.394 4.320 0.005 0.000 0.208 198 A C 1.885 179.521 177.584 0.088 0.000 1.223 198 A CA 0.661 52.764 52.037 0.110 0.000 0.833 198 A CB -0.342 18.753 19.000 0.158 0.000 0.830 198 A HN 0.582 nan 8.150 nan 0.000 0.483 199 R N -1.587 118.853 120.500 -0.099 0.000 2.496 199 R HA 0.062 4.404 4.340 0.005 0.000 0.369 199 R C -0.423 175.545 176.300 -0.553 0.000 0.896 199 R CA -0.220 55.675 56.100 -0.342 0.000 1.147 199 R CB 0.380 30.599 30.300 -0.135 0.000 1.697 199 R HN 0.352 nan 8.270 nan 0.000 0.518 200 Q N -0.352 119.227 119.800 -0.369 0.000 2.435 200 Q HA -0.200 4.143 4.340 0.005 0.000 0.312 200 Q C -0.921 174.951 176.000 -0.214 0.000 1.333 200 Q CA 1.315 56.960 55.803 -0.263 0.000 0.883 200 Q CB -1.647 26.924 28.738 -0.280 0.000 1.170 200 Q HN 0.446 nan 8.270 nan 0.000 0.443 201 A N 0.609 123.325 122.820 -0.173 0.000 2.374 201 A HA 0.597 4.920 4.320 0.005 0.000 0.305 201 A C -0.432 177.080 177.584 -0.121 0.000 1.053 201 A CA -0.884 51.069 52.037 -0.139 0.000 0.726 201 A CB 1.095 20.018 19.000 -0.129 0.000 1.229 201 A HN 0.083 nan 8.150 nan 0.000 0.431 202 D N 1.378 121.710 120.400 -0.113 0.000 2.339 202 D HA 0.604 5.247 4.640 0.005 0.000 0.245 202 D C 0.321 176.560 176.300 -0.102 0.000 1.115 202 D CA 0.431 54.366 54.000 -0.110 0.000 0.917 202 D CB 1.220 41.957 40.800 -0.104 0.000 1.192 202 D HN 0.404 nan 8.370 nan 0.000 0.428 203 S N 0.251 115.892 115.700 -0.100 0.000 2.776 203 S HA 0.636 5.109 4.470 0.005 0.000 0.292 203 S C -0.802 173.750 174.600 -0.080 0.000 1.187 203 S CA -0.926 57.217 58.200 -0.094 0.000 0.834 203 S CB 1.874 65.029 63.200 -0.075 0.000 1.199 203 S HN 0.195 nan 8.310 nan 0.000 0.514 204 K N 0.570 120.929 120.400 -0.068 0.000 2.378 204 K HA 0.763 5.086 4.320 0.005 0.000 0.252 204 K C -1.257 175.342 176.600 -0.002 0.000 0.931 204 K CA -0.135 56.131 56.287 -0.035 0.000 0.794 204 K CB 1.502 33.990 32.500 -0.020 0.000 1.181 204 K HN 0.640 nan 8.250 nan 0.000 0.425 205 M N 0.714 120.326 119.600 0.019 0.000 2.622 205 M HA 0.341 4.823 4.480 0.005 0.000 0.276 205 M C -0.790 175.559 176.300 0.082 0.000 1.265 205 M CA -0.955 54.386 55.300 0.069 0.000 0.850 205 M CB 2.476 35.135 32.600 0.099 0.000 1.720 205 M HN 0.748 nan 8.290 nan 0.000 0.465 206 T N -0.713 113.915 114.554 0.123 0.000 2.909 206 T HA 0.329 4.682 4.350 0.005 0.000 0.286 206 T C 0.707 175.509 174.700 0.170 0.000 1.002 206 T CA -0.829 61.352 62.100 0.134 0.000 1.074 206 T CB 1.237 70.201 68.868 0.161 0.000 0.984 206 T HN 0.593 nan 8.240 nan 0.000 0.495 207 L N 1.638 122.955 121.223 0.158 0.000 1.990 207 L HA -0.103 4.240 4.340 0.005 0.000 0.213 207 L C 2.503 179.509 176.870 0.227 0.000 1.072 207 L CA 2.451 57.401 54.840 0.183 0.000 0.755 207 L CB -1.430 40.715 42.059 0.144 0.000 0.889 207 L HN 1.053 nan 8.230 nan 0.000 0.432 208 H N -0.401 118.744 119.070 0.124 0.000 2.321 208 H HA -0.200 4.359 4.556 0.005 0.000 0.295 208 H C 2.019 177.427 175.328 0.133 0.000 1.102 208 H CA 2.424 58.538 56.048 0.110 0.000 1.266 208 H CB -0.173 29.640 29.762 0.085 0.000 1.363 208 H HN 0.431 nan 8.280 nan 0.000 0.492 209 N N -0.803 117.929 118.700 0.054 0.000 2.270 209 N HA -0.155 4.588 4.740 0.005 0.000 0.181 209 N C 1.641 177.212 175.510 0.102 0.000 1.016 209 N CA 1.114 54.177 53.050 0.022 0.000 0.870 209 N CB -0.466 38.103 38.487 0.137 0.000 0.979 209 N HN 0.468 nan 8.380 nan 0.000 0.431 210 Y N 1.716 122.059 120.300 0.071 0.000 2.220 210 Y HA -0.085 4.467 4.550 0.004 0.000 0.291 210 Y C 2.179 178.210 175.900 0.219 0.000 1.129 210 Y CA 0.940 59.123 58.100 0.138 0.000 1.161 210 Y CB -0.312 38.204 38.460 0.092 0.000 0.997 210 Y HN -0.224 nan 8.280 nan 0.000 0.522 211 V N 0.851 120.824 119.914 0.098 0.000 2.343 211 V HA -0.322 3.801 4.120 0.005 0.000 0.247 211 V C 2.376 178.457 176.094 -0.022 0.000 1.051 211 V CA 2.301 64.615 62.300 0.023 0.000 1.036 211 V CB -0.759 31.088 31.823 0.041 0.000 0.654 211 V HN 0.306 nan 8.190 nan 0.000 0.451 212 K N -0.727 119.626 120.400 -0.077 0.000 2.103 212 K HA -0.247 4.076 4.320 0.005 0.000 0.207 212 K C 2.218 178.809 176.600 -0.016 0.000 1.048 212 K CA 1.989 58.224 56.287 -0.086 0.000 0.930 212 K CB -0.322 32.075 32.500 -0.172 0.000 0.716 212 K HN 0.595 nan 8.250 nan 0.000 0.444 213 Y N 0.152 120.372 120.300 -0.134 0.000 2.092 213 Y HA -0.244 4.309 4.550 0.005 0.000 0.282 213 Y C 1.897 177.708 175.900 -0.149 0.000 1.126 213 Y CA 1.873 59.886 58.100 -0.145 0.000 1.111 213 Y CB -0.898 37.432 38.460 -0.216 0.000 0.987 213 Y HN 0.075 nan 8.280 nan 0.000 0.489 214 F N 0.110 119.734 119.950 -0.543 0.000 2.115 214 F HA -0.355 4.174 4.527 0.004 0.000 0.300 214 F C 2.344 177.948 175.800 -0.327 0.000 1.092 214 F CA 2.103 59.792 58.000 -0.519 0.000 1.245 214 F CB -0.310 38.507 39.000 -0.305 0.000 0.995 214 F HN 0.258 nan 8.300 nan 0.000 0.481 215 M N 0.409 120.049 119.600 0.067 0.000 2.117 215 M HA -0.193 4.290 4.480 0.005 0.000 0.262 215 M C 0.689 176.941 176.300 -0.080 0.000 1.065 215 M CA 1.088 56.407 55.300 0.031 0.000 1.114 215 M CB -0.817 31.788 32.600 0.008 0.000 1.361 215 M HN -0.060 nan 8.290 nan 0.000 0.408 216 N N 1.132 119.747 118.700 -0.142 0.000 2.438 216 N HA 0.004 4.747 4.740 0.005 0.000 0.267 216 N C -2.062 173.318 175.510 -0.216 0.000 1.222 216 N CA -0.937 52.024 53.050 -0.148 0.000 0.930 216 N CB 0.814 39.221 38.487 -0.134 0.000 1.083 216 N HN 0.161 nan 8.380 nan 0.000 0.476 217 P HA -0.045 nan 4.420 nan 0.000 0.230 217 P C -0.624 176.570 177.300 -0.177 0.000 1.158 217 P CA 0.687 63.680 63.100 -0.178 0.000 0.769 217 P CB 0.298 31.926 31.700 -0.121 0.000 0.807 218 N N 1.525 120.135 118.700 -0.150 0.000 2.678 218 N HA 0.165 4.907 4.740 0.005 0.000 0.231 218 N C -0.331 175.106 175.510 -0.121 0.000 1.038 218 N CA -0.351 52.631 53.050 -0.112 0.000 0.932 218 N CB 0.403 38.852 38.487 -0.063 0.000 1.176 218 N HN -0.058 nan 8.380 nan 0.000 0.511 219 R N 2.001 122.407 120.500 -0.157 0.000 2.248 219 R HA 0.201 4.544 4.340 0.005 0.000 0.337 219 R C -0.909 175.410 176.300 0.030 0.000 1.085 219 R CA -1.332 54.697 56.100 -0.119 0.000 0.934 219 R CB 0.300 30.480 30.300 -0.202 0.000 1.034 219 R HN 0.393 nan 8.270 nan 0.000 0.465 220 P HA -0.077 nan 4.420 nan 0.000 0.234 220 P C -0.510 176.869 177.300 0.131 0.000 1.167 220 P CA 0.788 63.956 63.100 0.115 0.000 0.763 220 P CB 0.549 32.337 31.700 0.146 0.000 0.835 221 K N -0.829 119.671 120.400 0.166 0.000 2.587 221 K HA 0.299 4.622 4.320 0.005 0.000 0.276 221 K C -1.651 175.039 176.600 0.151 0.000 0.956 221 K CA -0.703 55.660 56.287 0.126 0.000 0.857 221 K CB 2.288 34.837 32.500 0.082 0.000 1.431 221 K HN -0.379 nan 8.250 nan 0.000 0.420 222 V N 4.758 124.727 119.914 0.091 0.000 2.372 222 V HA 0.303 4.425 4.120 0.005 0.000 0.261 222 V C -0.070 176.046 176.094 0.037 0.000 1.055 222 V CA -0.375 61.989 62.300 0.108 0.000 0.930 222 V CB 0.380 32.252 31.823 0.080 0.000 1.031 222 V HN 0.509 nan 8.190 nan 0.000 0.479 223 L N 4.621 125.889 121.223 0.075 0.000 2.334 223 L HA 0.646 4.989 4.340 0.005 0.000 0.273 223 L C -0.297 176.678 176.870 0.174 0.000 1.013 223 L CA -0.565 54.234 54.840 -0.069 0.000 0.816 223 L CB 2.076 43.841 42.059 -0.490 0.000 1.278 223 L HN 0.655 nan 8.230 nan 0.000 0.431 224 N N 1.414 120.153 118.700 0.066 0.000 2.454 224 N HA 0.366 5.109 4.740 0.005 0.000 0.291 224 N C -1.579 173.876 175.510 -0.093 0.000 1.079 224 N CA -0.418 52.674 53.050 0.069 0.000 0.893 224 N CB 2.034 40.541 38.487 0.033 0.000 1.512 224 N HN 0.202 nan 8.380 nan 0.000 0.497 225 V N 5.468 125.276 119.914 -0.177 0.000 2.383 225 V HA 0.340 4.462 4.120 0.005 0.000 0.275 225 V C 1.219 177.221 176.094 -0.154 0.000 1.036 225 V CA -0.423 61.708 62.300 -0.283 0.000 0.889 225 V CB 0.663 32.184 31.823 -0.504 0.000 0.985 225 V HN 0.802 nan 8.190 nan 0.000 0.459 226 I N 0.638 121.130 120.570 -0.129 0.000 4.338 226 I HA 0.388 4.561 4.170 0.005 0.000 0.329 226 I C 0.705 176.779 176.117 -0.072 0.000 1.378 226 I CA 0.252 61.494 61.300 -0.096 0.000 1.170 226 I CB 0.990 38.919 38.000 -0.118 0.000 1.206 226 I HN 0.408 nan 8.210 nan 0.000 0.432 227 S N 2.070 117.753 115.700 -0.029 0.000 2.751 227 S HA 0.364 4.837 4.470 0.005 0.000 0.247 227 S C -0.159 174.576 174.600 0.224 0.000 1.103 227 S CA -0.361 57.888 58.200 0.082 0.000 1.090 227 S CB 0.293 63.485 63.200 -0.013 0.000 0.928 227 S HN 0.316 nan 8.310 nan 0.000 0.502 228 L N 3.347 124.702 121.223 0.220 0.000 2.356 228 L HA 0.405 4.748 4.340 0.005 0.000 0.282 228 L C 0.095 177.124 176.870 0.265 0.000 1.132 228 L CA 0.235 55.186 54.840 0.185 0.000 0.923 228 L CB -0.082 42.040 42.059 0.105 0.000 1.278 228 L HN 0.052 nan 8.230 nan 0.000 0.436 229 E N 4.359 124.601 120.200 0.071 0.000 2.105 229 E HA 0.045 4.398 4.350 0.005 0.000 0.285 229 E C -0.119 176.424 176.600 -0.094 0.000 1.055 229 E CA -0.278 55.955 56.400 -0.279 0.000 0.843 229 E CB 0.444 29.797 29.700 -0.578 0.000 1.067 229 E HN 0.611 nan 8.360 nan 0.000 0.398 230 F N 1.994 121.874 119.950 -0.117 0.000 2.645 230 F HA 0.277 4.806 4.527 0.004 0.000 0.300 230 F C 1.372 177.107 175.800 -0.110 0.000 1.115 230 F CA -0.605 57.358 58.000 -0.062 0.000 1.355 230 F CB 0.211 39.227 39.000 0.028 0.000 1.026 230 F HN 0.136 nan 8.300 nan 0.000 0.536 231 S N 1.103 116.521 115.700 -0.469 0.000 2.440 231 S HA -0.195 4.278 4.470 0.005 0.000 0.238 231 S C 1.235 175.591 174.600 -0.407 0.000 1.010 231 S CA 1.715 59.618 58.200 -0.494 0.000 0.972 231 S CB -0.423 62.391 63.200 -0.643 0.000 0.774 231 S HN 0.701 nan 8.310 nan 0.000 0.501 232 D N 0.763 120.987 120.400 -0.294 0.000 2.463 232 D HA 0.080 4.723 4.640 0.005 0.000 0.224 232 D C 0.403 176.669 176.300 -0.057 0.000 1.174 232 D CA -0.121 53.753 54.000 -0.209 0.000 0.829 232 D CB -0.416 40.264 40.800 -0.201 0.000 0.993 232 D HN 0.348 nan 8.370 nan 0.000 0.497 233 T N -3.614 110.952 114.554 0.021 0.000 2.942 233 T HA 0.300 4.653 4.350 0.005 0.000 0.289 233 T C 0.953 175.736 174.700 0.139 0.000 1.044 233 T CA -0.860 61.300 62.100 0.100 0.000 1.023 233 T CB 2.664 71.636 68.868 0.172 0.000 1.123 233 T HN -0.340 nan 8.240 nan 0.000 0.512 234 K N 0.250 120.741 120.400 0.152 0.000 2.286 234 K HA -0.088 4.235 4.320 0.005 0.000 0.203 234 K C 1.693 178.493 176.600 0.333 0.000 1.045 234 K CA 1.184 57.586 56.287 0.192 0.000 0.935 234 K CB -0.472 32.113 32.500 0.141 0.000 0.737 234 K HN 0.785 nan 8.250 nan 0.000 0.460 235 M N -0.254 119.554 119.600 0.347 0.000 2.492 235 M HA -0.095 4.388 4.480 0.005 0.000 0.262 235 M C 1.884 178.339 176.300 0.258 0.000 1.090 235 M CA 0.839 56.294 55.300 0.259 0.000 1.110 235 M CB 0.037 32.727 32.600 0.149 0.000 1.407 235 M HN -0.073 nan 8.290 nan 0.000 0.470 236 S N 0.843 116.724 115.700 0.302 0.000 2.400 236 S HA -0.183 4.290 4.470 0.005 0.000 0.232 236 S C 1.437 176.090 174.600 0.089 0.000 1.025 236 S CA 1.710 60.029 58.200 0.199 0.000 0.993 236 S CB -0.279 62.932 63.200 0.018 0.000 0.808 236 S HN 0.657 nan 8.310 nan 0.000 0.478 237 E N 0.629 120.874 120.200 0.074 0.000 2.160 237 E HA -0.119 4.234 4.350 0.005 0.000 0.195 237 E C 1.908 178.487 176.600 -0.035 0.000 0.991 237 E CA 1.250 57.668 56.400 0.029 0.000 0.810 237 E CB -0.265 29.478 29.700 0.072 0.000 0.742 237 E HN 0.543 nan 8.360 nan 0.000 0.466 238 L N 0.594 121.758 121.223 -0.099 0.000 2.313 238 L HA 0.017 4.360 4.340 0.005 0.000 0.214 238 L C 0.752 177.469 176.870 -0.254 0.000 1.119 238 L CA 0.245 54.937 54.840 -0.247 0.000 0.809 238 L CB 0.021 41.774 42.059 -0.510 0.000 0.933 238 L HN -0.078 nan 8.230 nan 0.000 0.449 239 V N -0.433 119.404 119.914 -0.128 0.000 2.769 239 V HA 0.435 4.558 4.120 0.005 0.000 0.312 239 V C -0.744 175.299 176.094 -0.084 0.000 1.058 239 V CA -0.574 61.650 62.300 -0.127 0.000 0.952 239 V CB 2.198 34.039 31.823 0.031 0.000 1.019 239 V HN 0.020 nan 8.190 nan 0.000 0.445 240 E N 2.032 122.156 120.200 -0.127 0.000 2.317 240 E HA 0.434 4.787 4.350 0.005 0.000 0.270 240 E C -0.660 175.809 176.600 -0.218 0.000 0.899 240 E CA -0.517 55.803 56.400 -0.134 0.000 0.814 240 E CB 1.746 31.362 29.700 -0.140 0.000 1.296 240 E HN 0.676 nan 8.360 nan 0.000 0.404 241 V N 2.354 122.147 119.914 -0.201 0.000 3.287 241 V HA 0.495 4.618 4.120 0.005 0.000 0.306 241 V C -2.078 173.676 176.094 -0.567 0.000 1.103 241 V CA -1.325 60.695 62.300 -0.467 0.000 1.159 241 V CB -0.095 31.615 31.823 -0.188 0.000 1.036 241 V HN 0.628 nan 8.190 nan 0.000 0.487 242 P HA 0.120 nan 4.420 nan 0.000 0.267 242 P C 0.080 177.165 177.300 -0.358 0.000 1.200 242 P CA 0.153 62.948 63.100 -0.509 0.000 0.772 242 P CB 0.360 31.811 31.700 -0.416 0.000 0.855 243 D N 1.504 121.748 120.400 -0.261 0.000 2.144 243 D HA -0.150 4.492 4.640 0.005 0.000 0.199 243 D C 1.632 177.789 176.300 -0.238 0.000 0.984 243 D CA 1.201 55.073 54.000 -0.214 0.000 0.834 243 D CB -0.433 40.267 40.800 -0.168 0.000 0.955 243 D HN 0.282 nan 8.370 nan 0.000 0.465 244 I N 0.906 121.308 120.570 -0.279 0.000 2.361 244 I HA -0.197 3.976 4.170 0.005 0.000 0.251 244 I C 2.003 177.877 176.117 -0.405 0.000 1.133 244 I CA 1.004 62.112 61.300 -0.321 0.000 1.413 244 I CB -0.281 37.459 38.000 -0.435 0.000 1.073 244 I HN -0.079 nan 8.210 nan 0.000 0.424 245 A N -0.024 122.486 122.820 -0.515 0.000 1.872 245 A HA -0.219 4.104 4.320 0.005 0.000 0.214 245 A C 2.461 179.713 177.584 -0.552 0.000 1.187 245 A CA 1.743 53.218 52.037 -0.937 0.000 0.614 245 A CB -0.671 17.882 19.000 -0.745 0.000 0.826 245 A HN 0.442 nan 8.150 nan 0.000 0.442 246 K N -0.508 119.704 120.400 -0.314 0.000 2.211 246 K HA -0.156 4.167 4.320 0.005 0.000 0.203 246 K C 2.006 178.539 176.600 -0.112 0.000 1.050 246 K CA 1.586 57.777 56.287 -0.159 0.000 0.945 246 K CB -0.034 32.386 32.500 -0.132 0.000 0.732 246 K HN 0.280 nan 8.250 nan 0.000 0.451 247 K N 0.725 121.041 120.400 -0.140 0.000 2.116 247 K HA -0.013 4.310 4.320 0.005 0.000 0.203 247 K C 1.580 178.172 176.600 -0.014 0.000 1.052 247 K CA 1.137 57.377 56.287 -0.077 0.000 0.952 247 K CB 0.094 32.537 32.500 -0.094 0.000 0.729 247 K HN 0.148 nan 8.250 nan 0.000 0.446 248 L N 0.231 121.453 121.223 -0.002 0.000 2.477 248 L HA 0.184 4.527 4.340 0.005 0.000 0.220 248 L C 0.826 177.889 176.870 0.321 0.000 1.106 248 L CA -0.269 54.681 54.840 0.182 0.000 0.851 248 L CB -0.072 42.144 42.059 0.261 0.000 0.994 248 L HN 0.020 nan 8.230 nan 0.000 0.462 249 S N -0.505 115.336 115.700 0.236 0.000 2.558 249 S HA -0.113 4.360 4.470 0.005 0.000 0.293 249 S C 0.756 175.542 174.600 0.310 0.000 1.292 249 S CA -0.234 58.158 58.200 0.321 0.000 1.063 249 S CB 0.413 63.747 63.200 0.224 0.000 0.831 249 S HN 0.244 nan 8.310 nan 0.000 0.499 250 W N 3.775 125.179 121.300 0.172 0.000 2.443 250 W HA 0.027 4.691 4.660 0.005 0.000 0.296 250 W C 2.253 178.845 176.519 0.122 0.000 1.202 250 W CA 0.207 57.625 57.345 0.122 0.000 1.312 250 W CB -1.447 28.162 29.460 0.249 0.000 1.120 250 W HN 0.598 nan 8.180 nan 0.000 0.536 251 V N 0.510 120.686 119.914 0.438 0.000 2.295 251 V HA -0.269 3.854 4.120 0.005 0.000 0.246 251 V C 2.402 178.616 176.094 0.200 0.000 1.049 251 V CA 1.984 64.483 62.300 0.331 0.000 1.024 251 V CB -0.798 31.152 31.823 0.211 0.000 0.648 251 V HN 0.007 nan 8.190 nan 0.000 0.447 252 E N 0.467 120.750 120.200 0.138 0.000 2.058 252 E HA -0.212 4.141 4.350 0.005 0.000 0.194 252 E C 2.041 178.647 176.600 0.010 0.000 0.997 252 E CA 1.741 58.182 56.400 0.067 0.000 0.801 252 E CB -0.474 29.252 29.700 0.044 0.000 0.746 252 E HN 0.738 nan 8.360 nan 0.000 0.450 253 N N -1.150 117.486 118.700 -0.107 0.000 2.290 253 N HA -0.083 4.660 4.740 0.005 0.000 0.179 253 N C 0.913 176.296 175.510 -0.210 0.000 1.016 253 N CA 0.590 53.460 53.050 -0.300 0.000 0.871 253 N CB 0.139 38.208 38.487 -0.697 0.000 0.987 253 N HN 0.150 nan 8.380 nan 0.000 0.431 254 Y N -1.721 118.664 120.300 0.141 0.000 2.453 254 Y HA 0.225 4.779 4.550 0.005 0.000 0.247 254 Y C 0.019 175.891 175.900 -0.047 0.000 1.124 254 Y CA -1.222 56.916 58.100 0.064 0.000 1.243 254 Y CB -0.200 38.288 38.460 0.046 0.000 1.213 254 Y HN 0.134 nan 8.280 nan 0.000 0.523 255 W N 5.834 127.089 121.300 -0.075 0.000 2.437 255 W HA 0.319 4.981 4.660 0.005 0.000 0.312 255 W C -2.615 173.705 176.519 -0.331 0.000 1.242 255 W CA -2.443 54.683 57.345 -0.366 0.000 1.340 255 W CB 0.744 30.077 29.460 -0.212 0.000 1.327 255 W HN 0.006 nan 8.180 nan 0.000 0.476 256 P HA -0.111 nan 4.420 nan 0.000 0.263 256 P C 0.807 178.037 177.300 -0.118 0.000 1.175 256 P CA 0.654 63.537 63.100 -0.362 0.000 0.761 256 P CB 0.820 32.236 31.700 -0.472 0.000 0.794 257 D N 1.442 121.831 120.400 -0.017 0.000 2.178 257 D HA -0.145 4.498 4.640 0.005 0.000 0.202 257 D C 1.094 177.414 176.300 0.033 0.000 0.974 257 D CA 1.206 55.235 54.000 0.048 0.000 0.841 257 D CB 0.039 40.862 40.800 0.038 0.000 0.953 257 D HN 0.559 nan 8.370 nan 0.000 0.478 258 D N -0.277 120.110 120.400 -0.021 0.000 2.350 258 D HA -0.063 4.580 4.640 0.005 0.000 0.213 258 D C 0.629 176.894 176.300 -0.058 0.000 1.031 258 D CA -0.019 53.964 54.000 -0.027 0.000 0.861 258 D CB -0.203 40.575 40.800 -0.037 0.000 0.926 258 D HN -0.201 nan 8.370 nan 0.000 0.520 259 S N 0.336 115.967 115.700 -0.115 0.000 2.642 259 S HA -0.039 4.434 4.470 0.005 0.000 0.308 259 S C 1.595 176.151 174.600 -0.073 0.000 1.255 259 S CA -0.449 57.650 58.200 -0.168 0.000 1.057 259 S CB 0.837 63.783 63.200 -0.424 0.000 0.785 259 S HN 0.081 nan 8.310 nan 0.000 0.500 260 V N 6.147 125.927 119.914 -0.223 0.000 2.407 260 V HA -0.065 4.058 4.120 0.005 0.000 0.248 260 V C 0.911 176.928 176.094 -0.128 0.000 1.055 260 V CA 1.188 63.344 62.300 -0.239 0.000 1.049 260 V CB -0.841 30.727 31.823 -0.424 0.000 0.662 260 V HN 0.755 nan 8.190 nan 0.000 0.455 261 F N 1.812 121.767 119.950 0.008 0.000 2.459 261 F HA 0.331 4.861 4.527 0.005 0.000 0.346 261 F C -1.682 174.231 175.800 0.188 0.000 1.128 261 F CA -3.321 54.648 58.000 -0.052 0.000 1.268 261 F CB -0.651 38.056 39.000 -0.490 0.000 1.161 261 F HN 0.008 nan 8.300 nan 0.000 0.583 262 P HA 0.005 nan 4.420 nan 0.000 0.271 262 P C -0.542 176.779 177.300 0.035 0.000 1.226 262 P CA -0.467 62.781 63.100 0.246 0.000 0.765 262 P CB 0.727 32.579 31.700 0.253 0.000 0.835 263 K N 5.980 126.245 120.400 -0.224 0.000 2.491 263 K HA 0.036 4.359 4.320 0.005 0.000 0.279 263 K C -1.827 174.161 176.600 -1.021 0.000 1.026 263 K CA -1.119 54.555 56.287 -1.021 0.000 1.070 263 K CB -0.145 31.821 32.500 -0.890 0.000 0.887 263 K HN 0.364 nan 8.250 nan 0.000 0.481 264 P HA 0.016 nan 4.420 nan 0.000 0.271 264 P C -1.118 175.867 177.300 -0.525 0.000 1.233 264 P CA 0.095 62.887 63.100 -0.514 0.000 0.764 264 P CB 0.174 31.721 31.700 -0.254 0.000 0.825 265 F N 3.808 123.665 119.950 -0.155 0.000 2.334 265 F HA 0.200 4.729 4.527 0.004 0.000 0.367 265 F C 1.102 176.791 175.800 -0.184 0.000 1.115 265 F CA -0.426 57.481 58.000 -0.154 0.000 1.116 265 F CB 1.187 40.093 39.000 -0.157 0.000 1.230 265 F HN 0.151 nan 8.300 nan 0.000 0.484 266 V N 0.510 120.454 119.914 0.050 0.000 3.187 266 V HA 0.286 4.409 4.120 0.005 0.000 0.402 266 V C -0.101 176.081 176.094 0.148 0.000 1.457 266 V CA -0.321 62.022 62.300 0.070 0.000 1.409 266 V CB 0.104 32.048 31.823 0.201 0.000 1.218 266 V HN 0.609 nan 8.190 nan 0.000 0.595 267 Q N 0.337 120.160 119.800 0.038 0.000 2.217 267 Q HA 0.468 4.811 4.340 0.005 0.000 0.217 267 Q C 0.129 176.148 176.000 0.031 0.000 0.844 267 Q CA 0.269 56.158 55.803 0.143 0.000 0.957 267 Q CB 0.845 29.706 28.738 0.205 0.000 1.127 267 Q HN 0.501 nan 8.270 nan 0.000 0.503 268 K N 0.767 120.975 120.400 -0.319 0.000 2.664 268 K HA 0.336 4.659 4.320 0.005 0.000 0.234 268 K C -1.545 174.641 176.600 -0.691 0.000 0.980 268 K CA -0.261 55.683 56.287 -0.572 0.000 0.996 268 K CB 1.143 32.981 32.500 -1.103 0.000 1.190 268 K HN 0.033 nan 8.250 nan 0.000 0.479 269 Y N -0.115 120.198 120.300 0.021 0.000 2.429 269 Y HA 0.333 4.885 4.550 0.004 0.000 0.342 269 Y C 0.161 176.368 175.900 0.511 0.000 1.004 269 Y CA -0.907 57.331 58.100 0.230 0.000 1.075 269 Y CB 1.922 40.418 38.460 0.059 0.000 1.214 269 Y HN 0.483 nan 8.280 nan 0.000 0.455 270 C N 6.004 125.620 119.300 0.526 0.000 2.293 270 C HA 0.740 5.203 4.460 0.005 0.000 0.323 270 C C -1.088 173.869 174.990 -0.055 0.000 1.240 270 C CA -0.942 58.104 59.018 0.046 0.000 1.497 270 C CB -1.650 26.005 27.740 -0.143 0.000 2.171 270 C HN 0.743 nan 8.230 nan 0.000 0.465 271 L N 7.312 128.431 121.223 -0.173 0.000 2.282 271 L HA 0.688 5.031 4.340 0.005 0.000 0.288 271 L C 0.064 176.806 176.870 -0.213 0.000 1.033 271 L CA -0.088 54.670 54.840 -0.136 0.000 0.807 271 L CB 1.163 43.175 42.059 -0.077 0.000 1.209 271 L HN 0.554 nan 8.230 nan 0.000 0.423 272 M N 2.510 122.031 119.600 -0.132 0.000 2.327 272 M HA 0.764 5.247 4.480 0.005 0.000 0.298 272 M C -0.168 176.239 176.300 0.178 0.000 1.065 272 M CA -0.375 54.891 55.300 -0.057 0.000 0.916 272 M CB 2.486 35.052 32.600 -0.057 0.000 1.630 272 M HN 0.711 nan 8.290 nan 0.000 0.442 273 G N 1.586 110.582 108.800 0.326 0.000 2.759 273 G HA2 0.616 4.579 3.960 0.005 0.000 0.297 273 G HA3 0.616 4.579 3.960 0.005 0.000 0.297 273 G C -0.995 174.125 174.900 0.366 0.000 1.434 273 G CA -0.738 44.572 45.100 0.350 0.000 0.980 273 G HN 0.719 nan 8.290 nan 0.000 0.531 274 V N -0.148 119.897 119.914 0.218 0.000 3.214 274 V HA 0.607 4.730 4.120 0.005 0.000 0.306 274 V C 0.791 176.889 176.094 0.006 0.000 1.078 274 V CA -0.868 61.392 62.300 -0.067 0.000 1.077 274 V CB 1.221 32.932 31.823 -0.186 0.000 1.121 274 V HN 0.913 nan 8.190 nan 0.000 0.468 275 Q N 0.611 120.387 119.800 -0.040 0.000 2.333 275 Q HA 0.022 4.365 4.340 0.005 0.000 0.299 275 Q C 0.005 176.016 176.000 0.018 0.000 1.067 275 Q CA 1.172 56.973 55.803 -0.003 0.000 0.943 275 Q CB 0.003 28.725 28.738 -0.027 0.000 1.233 275 Q HN 0.990 nan 8.270 nan 0.000 0.401 276 D N 1.087 121.513 120.400 0.044 0.000 3.099 276 D HA -0.137 4.506 4.640 0.005 0.000 0.213 276 D C -1.002 175.366 176.300 0.113 0.000 1.121 276 D CA 1.070 55.114 54.000 0.072 0.000 0.951 276 D CB -1.385 39.440 40.800 0.042 0.000 1.102 276 D HN 0.403 nan 8.370 nan 0.000 0.423 277 S N -0.151 115.611 115.700 0.103 0.000 2.565 277 S HA 0.422 4.895 4.470 0.005 0.000 0.276 277 S C -0.272 174.427 174.600 0.166 0.000 1.326 277 S CA -0.311 57.955 58.200 0.109 0.000 1.045 277 S CB 1.269 64.513 63.200 0.073 0.000 0.918 277 S HN 0.316 nan 8.310 nan 0.000 0.505 278 Y N 1.378 121.686 120.300 0.013 0.000 2.421 278 Y HA 0.419 4.972 4.550 0.004 0.000 0.339 278 Y C -0.715 175.166 175.900 -0.032 0.000 0.996 278 Y CA -0.458 57.653 58.100 0.020 0.000 1.046 278 Y CB 1.525 40.045 38.460 0.099 0.000 1.226 278 Y HN 0.528 nan 8.280 nan 0.000 0.445 279 T N 5.957 120.068 114.554 -0.739 0.000 2.786 279 T HA 0.182 4.535 4.350 0.005 0.000 0.283 279 T C -0.991 173.140 174.700 -0.947 0.000 0.992 279 T CA -0.513 61.209 62.100 -0.630 0.000 0.954 279 T CB 0.717 69.337 68.868 -0.413 0.000 0.934 279 T HN 0.576 nan 8.240 nan 0.000 0.440 280 D N 1.323 121.390 120.400 -0.555 0.000 2.357 280 D HA 0.205 4.848 4.640 0.005 0.000 0.242 280 D C 0.024 176.338 176.300 0.023 0.000 1.153 280 D CA -0.576 53.306 54.000 -0.197 0.000 0.918 280 D CB 0.392 41.355 40.800 0.272 0.000 1.181 280 D HN 0.297 nan 8.370 nan 0.000 0.435 281 F N 2.637 122.708 119.950 0.202 0.000 2.623 281 F HA 0.072 4.602 4.527 0.005 0.000 0.386 281 F C 1.288 177.259 175.800 0.286 0.000 1.068 281 F CA 0.901 58.966 58.000 0.109 0.000 1.265 281 F CB 0.087 39.005 39.000 -0.136 0.000 1.026 281 F HN 0.304 nan 8.300 nan 0.000 0.568 282 H N 1.539 120.644 119.070 0.058 0.000 2.905 282 H HA 0.649 5.207 4.556 0.005 0.000 0.280 282 H C -1.594 173.648 175.328 -0.144 0.000 1.445 282 H CA -1.299 54.786 56.048 0.062 0.000 1.165 282 H CB 1.230 31.015 29.762 0.039 0.000 1.857 282 H HN 0.468 nan 8.280 nan 0.000 0.567 283 I N 1.257 121.802 120.570 -0.041 0.000 2.499 283 I HA 0.113 4.286 4.170 0.005 0.000 0.288 283 I C -0.741 175.464 176.117 0.146 0.000 1.048 283 I CA -0.651 60.617 61.300 -0.054 0.000 1.062 283 I CB 1.965 39.934 38.000 -0.052 0.000 1.238 283 I HN 0.491 nan 8.210 nan 0.000 0.426 284 D N 5.796 126.291 120.400 0.159 0.000 2.506 284 D HA 0.023 4.666 4.640 0.005 0.000 0.234 284 D C -0.237 176.118 176.300 0.091 0.000 1.143 284 D CA 0.677 54.769 54.000 0.153 0.000 0.871 284 D CB 0.388 41.161 40.800 -0.046 0.000 1.190 284 D HN 0.251 nan 8.370 nan 0.000 0.459 285 F N 0.172 120.214 119.950 0.154 0.000 2.623 285 F HA 0.239 4.769 4.527 0.005 0.000 0.383 285 F C 1.617 177.545 175.800 0.213 0.000 1.077 285 F CA -0.446 57.647 58.000 0.156 0.000 1.268 285 F CB -0.132 38.950 39.000 0.137 0.000 1.053 285 F HN 0.479 nan 8.300 nan 0.000 0.571 286 G N 1.546 110.471 108.800 0.209 0.000 2.155 286 G HA2 0.033 3.996 3.960 0.005 0.000 0.257 286 G HA3 0.033 3.996 3.960 0.005 0.000 0.257 286 G C 0.986 175.828 174.900 -0.098 0.000 0.983 286 G CA 0.234 45.309 45.100 -0.042 0.000 0.676 286 G HN 2.428 nan 8.290 nan 0.000 0.528 287 G N -0.913 107.854 108.800 -0.054 0.000 2.225 287 G HA2 0.043 4.005 3.960 0.005 0.000 0.267 287 G HA3 0.043 4.005 3.960 0.005 0.000 0.267 287 G C 0.796 175.590 174.900 -0.176 0.000 1.024 287 G CA 1.481 46.531 45.100 -0.082 0.000 0.784 287 G HN 2.355 nan 8.290 nan 0.000 0.507 288 T N -1.624 112.804 114.554 -0.211 0.000 2.802 288 T HA 0.583 4.936 4.350 0.005 0.000 0.305 288 T C 0.660 175.145 174.700 -0.358 0.000 1.053 288 T CA 0.237 62.148 62.100 -0.314 0.000 1.058 288 T CB 1.718 70.415 68.868 -0.284 0.000 0.988 288 T HN 0.371 nan 8.240 nan 0.000 0.539 289 S N 0.016 115.398 115.700 -0.530 0.000 2.617 289 S HA 0.663 5.136 4.470 0.005 0.000 0.283 289 S C -0.499 173.827 174.600 -0.456 0.000 1.189 289 S CA -0.793 57.088 58.200 -0.532 0.000 1.036 289 S CB 1.442 64.211 63.200 -0.718 0.000 1.014 289 S HN 0.825 nan 8.310 nan 0.000 0.522 290 V N 3.935 123.739 119.914 -0.184 0.000 2.971 290 V HA 0.785 4.908 4.120 0.005 0.000 0.309 290 V C -1.935 174.108 176.094 -0.085 0.000 1.130 290 V CA -0.873 61.320 62.300 -0.178 0.000 0.964 290 V CB 1.816 33.353 31.823 -0.477 0.000 1.029 290 V HN 0.972 nan 8.190 nan 0.000 0.427 291 W N 5.140 126.279 121.300 -0.267 0.000 2.587 291 W HA 0.723 5.386 4.660 0.005 0.000 0.324 291 W C -2.479 173.709 176.519 -0.552 0.000 1.040 291 W CA -1.073 55.971 57.345 -0.501 0.000 1.222 291 W CB 0.868 30.013 29.460 -0.525 0.000 1.381 291 W HN 0.537 nan 8.180 nan 0.000 0.483 292 Y N 1.864 122.111 120.300 -0.089 0.000 2.446 292 Y HA 0.388 4.940 4.550 0.004 0.000 0.345 292 Y C -0.661 175.343 175.900 0.173 0.000 0.984 292 Y CA -0.910 57.169 58.100 -0.035 0.000 1.058 292 Y CB 2.272 40.694 38.460 -0.065 0.000 1.220 292 Y HN 0.612 nan 8.280 nan 0.000 0.455 293 H N 0.756 120.031 119.070 0.341 0.000 2.934 293 H HA 0.626 5.184 4.556 0.003 0.000 0.340 293 H C -1.854 173.620 175.328 0.244 0.000 1.008 293 H CA -0.650 55.582 56.048 0.307 0.000 1.317 293 H CB 1.231 31.228 29.762 0.392 0.000 1.670 293 H HN 0.483 nan 8.280 nan 0.000 0.516 294 V N 7.301 127.103 119.914 -0.186 0.000 2.385 294 V HA 0.014 4.137 4.120 0.005 0.000 0.269 294 V C 0.974 177.036 176.094 -0.054 0.000 1.043 294 V CA -0.214 62.028 62.300 -0.096 0.000 0.906 294 V CB 0.808 32.575 31.823 -0.093 0.000 0.995 294 V HN 0.755 nan 8.190 nan 0.000 0.467 295 L N 6.992 128.248 121.223 0.056 0.000 2.023 295 L HA 0.216 4.559 4.340 0.005 0.000 0.205 295 L C 0.515 177.493 176.870 0.180 0.000 1.073 295 L CA 1.494 56.440 54.840 0.176 0.000 0.745 295 L CB 0.023 42.188 42.059 0.178 0.000 0.900 295 L HN 0.759 nan 8.230 nan 0.000 0.435 296 W N -1.796 119.560 121.300 0.093 0.000 3.425 296 W HA 0.568 5.230 4.660 0.003 0.000 0.318 296 W C -0.162 176.388 176.519 0.051 0.000 1.201 296 W CA -0.548 56.834 57.345 0.061 0.000 1.212 296 W CB 0.054 29.559 29.460 0.075 0.000 1.355 296 W HN 0.347 nan 8.180 nan 0.000 0.515 297 G N 1.615 110.614 108.800 0.332 0.000 2.297 297 G HA2 0.101 4.064 3.960 0.005 0.000 0.209 297 G HA3 0.101 4.064 3.960 0.005 0.000 0.209 297 G C -1.632 173.324 174.900 0.094 0.000 1.267 297 G CA -0.293 44.948 45.100 0.235 0.000 1.127 297 G HN 0.905 nan 8.290 nan 0.000 0.498 298 E N -0.177 120.054 120.200 0.051 0.000 2.343 298 E HA 0.506 4.859 4.350 0.005 0.000 0.286 298 E C -1.100 175.488 176.600 -0.019 0.000 0.915 298 E CA -0.814 55.595 56.400 0.015 0.000 0.784 298 E CB 1.090 30.804 29.700 0.024 0.000 1.251 298 E HN 0.410 nan 8.360 nan 0.000 0.407 299 K N 3.921 124.297 120.400 -0.041 0.000 2.203 299 K HA 0.569 4.892 4.320 0.005 0.000 0.251 299 K C -0.457 176.055 176.600 -0.147 0.000 0.944 299 K CA -0.759 55.444 56.287 -0.141 0.000 0.829 299 K CB 1.651 34.032 32.500 -0.199 0.000 1.125 299 K HN 0.534 nan 8.250 nan 0.000 0.430 300 I N 2.917 123.315 120.570 -0.286 0.000 2.410 300 I HA 0.292 4.464 4.170 0.005 0.000 0.286 300 I C -0.719 175.044 176.117 -0.590 0.000 1.009 300 I CA -0.722 60.380 61.300 -0.329 0.000 1.111 300 I CB 0.839 38.650 38.000 -0.315 0.000 1.262 300 I HN 0.336 nan 8.210 nan 0.000 0.443 301 F N 5.218 124.914 119.950 -0.422 0.000 2.399 301 F HA 0.382 4.912 4.527 0.005 0.000 0.334 301 F C -0.389 175.115 175.800 -0.493 0.000 1.097 301 F CA -0.338 57.458 58.000 -0.340 0.000 1.076 301 F CB 1.000 39.884 39.000 -0.192 0.000 1.162 301 F HN 0.264 nan 8.300 nan 0.000 0.495 302 Y N 3.806 124.198 120.300 0.152 0.000 2.712 302 Y HA 0.428 4.982 4.550 0.006 0.000 0.328 302 Y C -0.412 175.718 175.900 0.383 0.000 0.995 302 Y CA -0.679 57.515 58.100 0.157 0.000 1.283 302 Y CB 0.456 38.956 38.460 0.067 0.000 1.092 302 Y HN 0.277 nan 8.280 nan 0.000 0.519 303 L N 4.659 126.168 121.223 0.477 0.000 2.350 303 L HA 0.550 4.892 4.340 0.005 0.000 0.275 303 L C -0.257 176.981 176.870 0.615 0.000 1.099 303 L CA -0.423 54.755 54.840 0.564 0.000 0.808 303 L CB 1.111 43.441 42.059 0.453 0.000 1.149 303 L HN 0.466 nan 8.230 nan 0.000 0.442 304 I N 2.668 123.573 120.570 0.558 0.000 2.534 304 I HA 0.232 4.405 4.170 0.005 0.000 0.288 304 I C -0.252 175.791 176.117 -0.124 0.000 1.077 304 I CA -0.739 60.709 61.300 0.246 0.000 1.051 304 I CB 2.206 40.263 38.000 0.096 0.000 1.234 304 I HN 0.572 nan 8.210 nan 0.000 0.425 305 K N 8.060 128.199 120.400 -0.435 0.000 2.448 305 K HA 0.181 4.504 4.320 0.005 0.000 0.278 305 K C -1.946 174.210 176.600 -0.741 0.000 1.009 305 K CA -1.022 54.553 56.287 -1.186 0.000 0.995 305 K CB 0.757 32.877 32.500 -0.634 0.000 0.917 305 K HN 0.246 nan 8.250 nan 0.000 0.481 306 P HA -0.000 nan 4.420 nan 0.000 0.225 306 P C -0.314 176.825 177.300 -0.269 0.000 1.768 306 P CA -0.224 62.609 63.100 -0.446 0.000 0.943 306 P CB -0.336 31.105 31.700 -0.431 0.000 1.936 307 T N -2.440 111.986 114.554 -0.213 0.000 2.754 307 T HA 0.129 4.482 4.350 0.005 0.000 0.286 307 T C 1.051 175.711 174.700 -0.066 0.000 0.997 307 T CA -0.244 61.784 62.100 -0.119 0.000 0.982 307 T CB 0.867 69.680 68.868 -0.093 0.000 1.027 307 T HN -0.041 nan 8.240 nan 0.000 0.529 308 D N -0.198 120.182 120.400 -0.035 0.000 2.097 308 D HA -0.109 4.534 4.640 0.005 0.000 0.197 308 D C 1.911 178.216 176.300 0.007 0.000 0.984 308 D CA 1.388 55.384 54.000 -0.008 0.000 0.826 308 D CB -0.294 40.506 40.800 -0.001 0.000 0.973 308 D HN 0.875 nan 8.370 nan 0.000 0.460 309 E N 1.022 121.220 120.200 -0.003 0.000 2.033 309 E HA -0.235 4.118 4.350 0.005 0.000 0.199 309 E C 1.688 178.305 176.600 0.029 0.000 1.011 309 E CA 1.239 57.642 56.400 0.005 0.000 0.815 309 E CB 0.049 29.739 29.700 -0.017 0.000 0.755 309 E HN 0.086 nan 8.360 nan 0.000 0.451 310 N N 0.730 119.436 118.700 0.010 0.000 2.120 310 N HA -0.148 4.595 4.740 0.005 0.000 0.188 310 N C 2.139 177.748 175.510 0.166 0.000 1.024 310 N CA 0.925 54.014 53.050 0.064 0.000 0.852 310 N CB -0.426 38.051 38.487 -0.017 0.000 1.003 310 N HN 0.264 nan 8.380 nan 0.000 0.424 311 L N 0.647 121.922 121.223 0.086 0.000 2.079 311 L HA -0.153 4.190 4.340 0.005 0.000 0.210 311 L C 2.328 179.302 176.870 0.173 0.000 1.081 311 L CA 1.110 56.024 54.840 0.123 0.000 0.752 311 L CB -0.355 41.735 42.059 0.053 0.000 0.896 311 L HN 0.151 nan 8.230 nan 0.000 0.433 312 A N -0.105 122.789 122.820 0.124 0.000 1.854 312 A HA -0.173 4.150 4.320 0.005 0.000 0.214 312 A C 2.320 179.992 177.584 0.146 0.000 1.192 312 A CA 1.149 53.249 52.037 0.105 0.000 0.611 312 A CB -0.424 18.617 19.000 0.068 0.000 0.832 312 A HN 0.259 nan 8.150 nan 0.000 0.442 313 R N -1.898 118.718 120.500 0.194 0.000 2.103 313 R HA -0.204 4.139 4.340 0.005 0.000 0.242 313 R C 2.160 178.723 176.300 0.438 0.000 1.142 313 R CA 1.943 58.213 56.100 0.283 0.000 0.960 313 R CB -0.611 29.829 30.300 0.233 0.000 0.858 313 R HN 0.705 nan 8.270 nan 0.000 0.439 314 Y N 1.671 122.139 120.300 0.279 0.000 2.089 314 Y HA -0.276 4.277 4.550 0.006 0.000 0.282 314 Y C 2.294 178.214 175.900 0.032 0.000 1.139 314 Y CA 1.980 59.996 58.100 -0.140 0.000 1.123 314 Y CB -0.558 37.762 38.460 -0.234 0.000 0.980 314 Y HN 0.089 nan 8.280 nan 0.000 0.493 315 E N -0.646 119.479 120.200 -0.125 0.000 2.147 315 E HA -0.289 4.064 4.350 0.005 0.000 0.199 315 E C 2.416 178.924 176.600 -0.153 0.000 1.005 315 E CA 1.641 57.911 56.400 -0.215 0.000 0.810 315 E CB -0.439 29.239 29.700 -0.037 0.000 0.736 315 E HN 0.493 nan 8.360 nan 0.000 0.460 316 S N -0.306 115.386 115.700 -0.013 0.000 2.343 316 S HA -0.200 4.273 4.470 0.005 0.000 0.219 316 S C 1.569 176.189 174.600 0.034 0.000 1.033 316 S CA 1.444 59.660 58.200 0.028 0.000 1.014 316 S CB -0.684 62.575 63.200 0.099 0.000 0.915 316 S HN 0.647 nan 8.310 nan 0.000 0.435 317 W N 2.070 123.319 121.300 -0.085 0.000 2.342 317 W HA -0.112 4.551 4.660 0.005 0.000 0.297 317 W C 2.281 178.693 176.519 -0.178 0.000 1.213 317 W CA 1.666 58.971 57.345 -0.067 0.000 1.251 317 W CB -0.759 28.728 29.460 0.046 0.000 1.136 317 W HN 0.287 nan 8.180 nan 0.000 0.526 318 S N -0.073 115.401 115.700 -0.377 0.000 2.383 318 S HA -0.223 4.250 4.470 0.005 0.000 0.229 318 S C 1.830 176.158 174.600 -0.453 0.000 1.030 318 S CA 1.846 59.689 58.200 -0.595 0.000 1.002 318 S CB -0.726 62.125 63.200 -0.582 0.000 0.829 318 S HN 0.448 nan 8.310 nan 0.000 0.467 319 S N 0.359 115.875 115.700 -0.307 0.000 2.556 319 S HA 0.236 4.709 4.470 0.005 0.000 0.216 319 S C 0.673 175.157 174.600 -0.194 0.000 0.970 319 S CA -0.295 57.774 58.200 -0.218 0.000 0.912 319 S CB -0.006 63.105 63.200 -0.149 0.000 0.790 319 S HN 0.261 nan 8.310 nan 0.000 0.504 320 S N 0.826 116.384 115.700 -0.237 0.000 2.568 320 S HA 0.182 4.655 4.470 0.005 0.000 0.282 320 S C 1.198 175.694 174.600 -0.174 0.000 1.338 320 S CA -0.449 57.648 58.200 -0.171 0.000 1.045 320 S CB 0.723 63.824 63.200 -0.165 0.000 0.873 320 S HN 0.230 nan 8.310 nan 0.000 0.516 321 V N 3.637 123.492 119.914 -0.099 0.000 2.951 321 V HA -0.017 4.106 4.120 0.005 0.000 0.255 321 V C 2.169 178.223 176.094 -0.066 0.000 1.088 321 V CA 1.720 63.972 62.300 -0.079 0.000 1.109 321 V CB -0.764 31.032 31.823 -0.046 0.000 0.724 321 V HN 1.051 nan 8.190 nan 0.000 0.471 322 T N -2.858 111.667 114.554 -0.049 0.000 3.186 322 T HA 0.068 4.420 4.350 0.005 0.000 0.257 322 T C 1.441 176.134 174.700 -0.012 0.000 1.029 322 T CA 0.371 62.467 62.100 -0.007 0.000 0.916 322 T CB 0.285 69.178 68.868 0.042 0.000 1.041 322 T HN 0.452 nan 8.240 nan 0.000 0.562 323 Q N 2.543 122.243 119.800 -0.166 0.000 2.103 323 Q HA -0.282 4.060 4.340 0.005 0.000 0.213 323 Q C 2.251 178.233 176.000 -0.030 0.000 1.008 323 Q CA 2.755 58.328 55.803 -0.384 0.000 0.879 323 Q CB -0.616 27.688 28.738 -0.724 0.000 0.946 323 Q HN 0.752 nan 8.270 nan 0.000 0.413 324 S N -0.661 115.033 115.700 -0.009 0.000 2.469 324 S HA -0.142 4.331 4.470 0.005 0.000 0.238 324 S C 1.070 175.736 174.600 0.111 0.000 0.998 324 S CA 1.334 59.584 58.200 0.084 0.000 0.957 324 S CB -0.126 63.106 63.200 0.053 0.000 0.764 324 S HN 0.546 nan 8.310 nan 0.000 0.514 325 E N 0.405 120.687 120.200 0.136 0.000 2.481 325 E HA 0.245 4.598 4.350 0.005 0.000 0.198 325 E C -0.809 175.956 176.600 0.275 0.000 1.027 325 E CA -0.125 56.373 56.400 0.163 0.000 0.900 325 E CB 0.850 30.610 29.700 0.100 0.000 0.993 325 E HN 0.335 nan 8.360 nan 0.000 0.482 326 V N 1.719 121.880 119.914 0.412 0.000 2.483 326 V HA 0.210 4.333 4.120 0.005 0.000 0.297 326 V C -0.792 175.684 176.094 0.637 0.000 1.027 326 V CA -0.927 61.668 62.300 0.491 0.000 0.855 326 V CB 1.164 33.291 31.823 0.507 0.000 0.995 326 V HN 0.092 nan 8.190 nan 0.000 0.424 327 F N 5.071 125.231 119.950 0.351 0.000 2.462 327 F HA 0.296 4.825 4.527 0.004 0.000 0.360 327 F C 0.956 176.803 175.800 0.079 0.000 1.134 327 F CA -1.065 57.145 58.000 0.350 0.000 1.148 327 F CB 0.548 39.706 39.000 0.264 0.000 1.147 327 F HN 0.576 nan 8.300 nan 0.000 0.550 328 F N 4.646 124.139 119.950 -0.762 0.000 2.287 328 F HA -0.076 4.454 4.527 0.004 0.000 0.301 328 F C 2.027 177.153 175.800 -1.122 0.000 1.069 328 F CA 1.710 58.954 58.000 -1.260 0.000 1.372 328 F CB -0.570 37.239 39.000 -1.985 0.000 1.056 328 F HN 0.533 nan 8.300 nan 0.000 0.523 329 G N -0.482 107.490 108.800 -1.380 0.000 2.448 329 G HA2 -0.248 3.715 3.960 0.005 0.000 0.219 329 G HA3 -0.248 3.715 3.960 0.005 0.000 0.219 329 G C 1.344 176.050 174.900 -0.323 0.000 1.127 329 G CA 1.006 45.640 45.100 -0.777 0.000 0.766 329 G HN 0.339 nan 8.290 nan 0.000 0.552 330 D N 0.268 120.555 120.400 -0.188 0.000 2.289 330 D HA 0.007 4.650 4.640 0.005 0.000 0.207 330 D C 2.063 178.215 176.300 -0.247 0.000 0.966 330 D CA 0.482 54.420 54.000 -0.104 0.000 0.868 330 D CB 0.080 40.900 40.800 0.034 0.000 0.943 330 D HN 0.131 nan 8.370 nan 0.000 0.514 331 K N 0.863 120.984 120.400 -0.466 0.000 2.459 331 K HA 0.064 4.386 4.320 0.005 0.000 0.193 331 K C 0.894 177.178 176.600 -0.527 0.000 1.030 331 K CA 0.074 56.077 56.287 -0.474 0.000 1.026 331 K CB 0.402 32.577 32.500 -0.542 0.000 0.809 331 K HN 0.193 nan 8.250 nan 0.000 0.504 332 V N -2.861 116.707 119.914 -0.577 0.000 3.046 332 V HA 0.345 4.467 4.120 0.005 0.000 0.316 332 V C 0.870 176.807 176.094 -0.263 0.000 1.104 332 V CA -0.826 61.219 62.300 -0.426 0.000 1.006 332 V CB 2.001 33.519 31.823 -0.508 0.000 1.058 332 V HN -0.181 nan 8.190 nan 0.000 0.440 333 D N 0.725 121.012 120.400 -0.189 0.000 2.092 333 D HA -0.023 4.620 4.640 0.005 0.000 0.193 333 D C 0.436 176.647 176.300 -0.148 0.000 0.994 333 D CA 1.830 55.749 54.000 -0.135 0.000 0.828 333 D CB 0.221 40.965 40.800 -0.093 0.000 0.963 333 D HN 0.581 nan 8.370 nan 0.000 0.450 334 K N -0.449 119.840 120.400 -0.186 0.000 2.507 334 K HA 0.367 4.690 4.320 0.005 0.000 0.251 334 K C -1.453 174.952 176.600 -0.325 0.000 0.943 334 K CA -0.459 55.651 56.287 -0.296 0.000 0.794 334 K CB 2.980 35.219 32.500 -0.435 0.000 1.188 334 K HN -0.019 nan 8.250 nan 0.000 0.428 335 C N 4.895 124.079 119.300 -0.193 0.000 2.321 335 C HA 0.461 4.924 4.460 0.005 0.000 0.323 335 C C -0.783 174.285 174.990 0.129 0.000 1.191 335 C CA -0.739 58.312 59.018 0.056 0.000 1.455 335 C CB -0.988 26.912 27.740 0.266 0.000 2.083 335 C HN 0.740 nan 8.230 nan 0.000 0.442 336 Y N 4.033 124.507 120.300 0.289 0.000 2.359 336 Y HA 0.291 4.844 4.550 0.006 0.000 0.334 336 Y C 0.743 176.724 175.900 0.135 0.000 1.058 336 Y CA 0.208 58.446 58.100 0.229 0.000 1.244 336 Y CB 0.599 39.177 38.460 0.197 0.000 1.187 336 Y HN 0.564 nan 8.280 nan 0.000 0.510 337 K N 3.837 124.365 120.400 0.214 0.000 2.248 337 K HA 0.476 4.799 4.320 0.005 0.000 0.281 337 K C -1.318 175.279 176.600 -0.004 0.000 1.054 337 K CA -0.459 55.798 56.287 -0.051 0.000 0.903 337 K CB 0.527 33.014 32.500 -0.023 0.000 1.077 337 K HN 0.817 nan 8.250 nan 0.000 0.474 338 C N 5.557 124.807 119.300 -0.082 0.000 2.322 338 C HA 0.486 4.949 4.460 0.005 0.000 0.324 338 C C -0.778 174.203 174.990 -0.015 0.000 1.249 338 C CA -0.588 58.420 59.018 -0.016 0.000 1.453 338 C CB 0.303 28.041 27.740 -0.003 0.000 2.145 338 C HN 0.638 nan 8.230 nan 0.000 0.466 339 V N 7.084 127.002 119.914 0.006 0.000 2.407 339 V HA 0.364 4.487 4.120 0.005 0.000 0.278 339 V C 0.063 176.205 176.094 0.081 0.000 1.037 339 V CA -0.239 62.076 62.300 0.026 0.000 0.900 339 V CB 1.503 33.343 31.823 0.028 0.000 0.983 339 V HN 0.707 nan 8.190 nan 0.000 0.459 340 V N 6.242 126.220 119.914 0.106 0.000 2.257 340 V HA 0.319 4.442 4.120 0.005 0.000 0.269 340 V C 0.512 176.650 176.094 0.074 0.000 1.040 340 V CA -1.004 61.377 62.300 0.135 0.000 0.813 340 V CB 0.451 32.379 31.823 0.174 0.000 1.065 340 V HN 0.766 nan 8.190 nan 0.000 0.457 341 K N 2.957 123.396 120.400 0.065 0.000 2.187 341 K HA 0.190 4.513 4.320 0.005 0.000 0.247 341 K C 0.529 176.996 176.600 -0.221 0.000 1.019 341 K CA -0.320 55.914 56.287 -0.087 0.000 0.893 341 K CB 0.832 33.246 32.500 -0.143 0.000 1.025 341 K HN 0.838 nan 8.250 nan 0.000 0.500 342 Q N -0.561 119.136 119.800 -0.172 0.000 2.364 342 Q HA 0.275 4.618 4.340 0.005 0.000 0.267 342 Q C 0.645 176.491 176.000 -0.257 0.000 0.999 342 Q CA 0.280 55.998 55.803 -0.142 0.000 0.886 342 Q CB 0.344 29.090 28.738 0.013 0.000 1.243 342 Q HN 0.837 nan 8.270 nan 0.000 0.415 343 G N 0.907 109.580 108.800 -0.213 0.000 2.258 343 G HA2 -0.215 3.748 3.960 0.005 0.000 0.233 343 G HA3 -0.215 3.748 3.960 0.005 0.000 0.233 343 G C -0.080 174.776 174.900 -0.072 0.000 1.006 343 G CA 0.158 45.198 45.100 -0.100 0.000 0.620 343 G HN 0.775 nan 8.290 nan 0.000 0.511 344 H N 0.859 119.823 119.070 -0.177 0.000 2.546 344 H HA 0.679 5.237 4.556 0.002 0.000 0.365 344 H C 0.132 175.368 175.328 -0.155 0.000 1.220 344 H CA 0.688 56.678 56.048 -0.096 0.000 1.386 344 H CB 0.979 30.712 29.762 -0.047 0.000 1.510 344 H HN 0.165 nan 8.280 nan 0.000 0.591 345 T N 2.377 117.035 114.554 0.174 0.000 2.879 345 T HA 0.381 4.734 4.350 0.005 0.000 0.290 345 T C -0.583 174.161 174.700 0.073 0.000 0.993 345 T CA -0.644 61.568 62.100 0.187 0.000 0.975 345 T CB 1.385 70.444 68.868 0.318 0.000 0.981 345 T HN 0.236 nan 8.240 nan 0.000 0.439 346 L N 3.349 124.557 121.223 -0.026 0.000 2.346 346 L HA 0.787 5.129 4.340 0.005 0.000 0.276 346 L C -1.850 174.919 176.870 -0.169 0.000 1.006 346 L CA -0.671 54.126 54.840 -0.073 0.000 0.817 346 L CB 0.883 42.817 42.059 -0.209 0.000 1.272 346 L HN 0.556 nan 8.230 nan 0.000 0.421 347 F N 4.798 124.768 119.950 0.034 0.000 2.427 347 F HA 0.563 5.092 4.527 0.003 0.000 0.348 347 F C -0.201 175.613 175.800 0.023 0.000 1.125 347 F CA -0.725 57.353 58.000 0.129 0.000 0.989 347 F CB 1.852 40.961 39.000 0.181 0.000 1.165 347 F HN 0.093 nan 8.300 nan 0.000 0.442 348 V N 6.106 126.059 119.914 0.066 0.000 2.370 348 V HA 0.389 4.512 4.120 0.005 0.000 0.283 348 V C -1.874 174.094 176.094 -0.209 0.000 1.023 348 V CA -1.855 60.323 62.300 -0.204 0.000 0.857 348 V CB 1.437 33.050 31.823 -0.350 0.000 0.985 348 V HN 0.501 nan 8.190 nan 0.000 0.443 349 P HA 0.112 nan 4.420 nan 0.000 0.275 349 P C -0.023 177.099 177.300 -0.295 0.000 1.270 349 P CA -0.229 62.400 63.100 -0.784 0.000 0.791 349 P CB 0.328 31.367 31.700 -1.102 0.000 1.089 350 T N -0.002 114.375 114.554 -0.294 0.000 2.908 350 T HA 0.284 4.637 4.350 0.005 0.000 0.301 350 T C 1.431 176.135 174.700 0.007 0.000 1.019 350 T CA 1.475 63.489 62.100 -0.144 0.000 1.152 350 T CB -0.761 68.012 68.868 -0.158 0.000 0.966 350 T HN 0.835 nan 8.240 nan 0.000 0.540 351 G N 2.303 111.098 108.800 -0.008 0.000 2.234 351 G HA2 -0.238 3.725 3.960 0.005 0.000 0.260 351 G HA3 -0.238 3.725 3.960 0.005 0.000 0.260 351 G C 0.081 174.971 174.900 -0.017 0.000 0.987 351 G CA -0.315 44.772 45.100 -0.021 0.000 0.625 351 G HN 0.703 nan 8.290 nan 0.000 0.532 352 W N 0.834 122.071 121.300 -0.105 0.000 2.223 352 W HA 0.561 5.225 4.660 0.007 0.000 0.334 352 W C 1.044 177.555 176.519 -0.012 0.000 1.334 352 W CA -0.302 57.008 57.345 -0.058 0.000 1.246 352 W CB 0.248 29.665 29.460 -0.072 0.000 1.184 352 W HN 0.121 nan 8.180 nan 0.000 0.563 353 I N 6.623 127.258 120.570 0.108 0.000 2.322 353 I HA 0.068 4.241 4.170 0.005 0.000 0.292 353 I C 0.420 176.722 176.117 0.309 0.000 1.060 353 I CA -0.363 60.930 61.300 -0.012 0.000 1.309 353 I CB -0.103 37.777 38.000 -0.201 0.000 1.415 353 I HN 0.372 nan 8.210 nan 0.000 0.492 354 H N 5.223 124.330 119.070 0.062 0.000 2.797 354 H HA 0.893 5.452 4.556 0.005 0.000 0.372 354 H C -1.506 173.841 175.328 0.032 0.000 1.168 354 H CA -1.456 54.702 56.048 0.182 0.000 1.163 354 H CB 1.763 31.631 29.762 0.176 0.000 1.778 354 H HN 0.510 nan 8.280 nan 0.000 0.551 355 A N 1.629 124.403 122.820 -0.076 0.000 2.414 355 A HA 0.614 4.937 4.320 0.005 0.000 0.306 355 A C -1.146 176.335 177.584 -0.172 0.000 1.054 355 A CA -0.651 51.099 52.037 -0.478 0.000 0.724 355 A CB 1.727 19.853 19.000 -1.456 0.000 1.267 355 A HN 0.443 nan 8.150 nan 0.000 0.418 356 V N 1.894 121.601 119.914 -0.346 0.000 2.680 356 V HA 0.652 4.775 4.120 0.005 0.000 0.309 356 V C -0.903 175.076 176.094 -0.193 0.000 1.052 356 V CA -0.576 61.484 62.300 -0.400 0.000 0.908 356 V CB 1.554 32.992 31.823 -0.642 0.000 1.001 356 V HN 0.912 nan 8.190 nan 0.000 0.431 357 L N 3.341 124.543 121.223 -0.036 0.000 2.362 357 L HA 0.701 5.044 4.340 0.005 0.000 0.275 357 L C 0.087 176.949 176.870 -0.014 0.000 0.998 357 L CA 0.317 55.259 54.840 0.170 0.000 0.820 357 L CB 2.241 44.538 42.059 0.396 0.000 1.270 357 L HN 0.675 nan 8.230 nan 0.000 0.415 358 T N 3.090 117.653 114.554 0.015 0.000 2.997 358 T HA 0.089 4.442 4.350 0.005 0.000 0.311 358 T C 1.340 176.055 174.700 0.025 0.000 1.079 358 T CA 0.497 62.587 62.100 -0.016 0.000 0.982 358 T CB 0.639 69.506 68.868 -0.001 0.000 1.032 358 T HN 0.795 nan 8.240 nan 0.000 0.581 359 S N 3.444 119.152 115.700 0.012 0.000 2.392 359 S HA -0.146 4.327 4.470 0.005 0.000 0.232 359 S C 0.835 175.454 174.600 0.032 0.000 1.041 359 S CA 1.411 59.627 58.200 0.027 0.000 1.026 359 S CB -0.078 63.131 63.200 0.015 0.000 0.845 359 S HN 0.874 nan 8.310 nan 0.000 0.465 360 Q N -0.600 119.226 119.800 0.043 0.000 2.578 360 Q HA 0.358 4.701 4.340 0.005 0.000 0.284 360 Q C -1.922 174.143 176.000 0.108 0.000 0.960 360 Q CA -1.073 54.765 55.803 0.057 0.000 0.809 360 Q CB 0.203 28.977 28.738 0.060 0.000 1.462 360 Q HN -0.073 nan 8.270 nan 0.000 0.392 361 D N 1.108 121.578 120.400 0.118 0.000 2.982 361 D HA -0.001 4.642 4.640 0.005 0.000 0.222 361 D C -0.670 175.903 176.300 0.456 0.000 1.124 361 D CA 0.778 54.930 54.000 0.253 0.000 0.810 361 D CB 0.221 41.142 40.800 0.200 0.000 1.152 361 D HN 0.616 nan 8.370 nan 0.000 0.538 362 C N 4.310 123.802 119.300 0.319 0.000 2.898 362 C HA 0.790 5.253 4.460 0.005 0.000 0.304 362 C C -0.854 173.858 174.990 -0.464 0.000 1.237 362 C CA -0.832 58.166 59.018 -0.034 0.000 1.529 362 C CB 1.415 29.135 27.740 -0.033 0.000 2.021 362 C HN 0.712 nan 8.230 nan 0.000 0.474 363 M N 4.360 123.372 119.600 -0.980 0.000 2.267 363 M HA 0.701 5.184 4.480 0.005 0.000 0.289 363 M C -0.720 175.166 176.300 -0.690 0.000 1.043 363 M CA -0.024 54.689 55.300 -0.979 0.000 0.928 363 M CB 1.763 33.468 32.600 -1.491 0.000 1.613 363 M HN 1.048 nan 8.290 nan 0.000 0.450 364 A N 3.571 126.070 122.820 -0.533 0.000 2.530 364 A HA 0.960 5.283 4.320 0.005 0.000 0.288 364 A C -2.026 175.255 177.584 -0.505 0.000 1.172 364 A CA -0.544 51.299 52.037 -0.323 0.000 0.733 364 A CB 1.449 20.397 19.000 -0.087 0.000 1.320 364 A HN 0.774 nan 8.150 nan 0.000 0.419 365 F N -0.993 119.036 119.950 0.132 0.000 2.578 365 F HA 0.710 5.239 4.527 0.004 0.000 0.311 365 F C 0.667 176.410 175.800 -0.096 0.000 1.094 365 F CA 0.205 58.291 58.000 0.144 0.000 0.923 365 F CB 2.988 42.156 39.000 0.280 0.000 1.230 365 F HN 0.980 nan 8.300 nan 0.000 0.450 366 G N 0.052 108.684 108.800 -0.281 0.000 2.608 366 G HA2 0.665 4.628 3.960 0.005 0.000 0.291 366 G HA3 0.665 4.628 3.960 0.005 0.000 0.291 366 G C -1.614 172.553 174.900 -1.222 0.000 1.425 366 G CA -0.494 43.855 45.100 -1.252 0.000 0.787 366 G HN 0.961 nan 8.290 nan 0.000 0.484 367 G N -0.877 106.968 108.800 -1.592 0.000 2.677 367 G HA2 0.553 4.515 3.960 0.005 0.000 0.291 367 G HA3 0.553 4.515 3.960 0.005 0.000 0.291 367 G C -1.910 172.867 174.900 -0.204 0.000 1.435 367 G CA -0.792 44.028 45.100 -0.467 0.000 0.826 367 G HN 0.618 nan 8.290 nan 0.000 0.491 368 N N -0.615 118.185 118.700 0.167 0.000 2.314 368 N HA 0.782 5.525 4.740 0.005 0.000 0.294 368 N C -1.027 174.712 175.510 0.382 0.000 1.029 368 N CA -0.551 52.579 53.050 0.133 0.000 0.845 368 N CB 2.017 40.446 38.487 -0.097 0.000 1.321 368 N HN 0.611 nan 8.380 nan 0.000 0.481 369 F N -0.399 119.645 119.950 0.157 0.000 2.601 369 F HA 0.681 5.211 4.527 0.005 0.000 0.309 369 F C -1.661 174.163 175.800 0.039 0.000 1.089 369 F CA -1.178 56.935 58.000 0.187 0.000 0.940 369 F CB 1.168 40.310 39.000 0.237 0.000 1.273 369 F HN 0.086 nan 8.300 nan 0.000 0.450 370 L N 2.651 123.832 121.223 -0.070 0.000 2.334 370 L HA 0.715 5.058 4.340 0.005 0.000 0.270 370 L C -0.618 175.830 176.870 -0.704 0.000 1.018 370 L CA -0.814 53.626 54.840 -0.667 0.000 0.811 370 L CB 1.931 43.446 42.059 -0.906 0.000 1.271 370 L HN 0.999 nan 8.230 nan 0.000 0.443 371 H N -1.706 116.828 119.070 -0.894 0.000 2.933 371 H HA 0.408 4.968 4.556 0.005 0.000 0.310 371 H C -0.621 174.698 175.328 -0.014 0.000 1.351 371 H CA -0.980 54.847 56.048 -0.368 0.000 1.137 371 H CB 0.444 30.273 29.762 0.113 0.000 1.853 371 H HN 0.267 nan 8.280 nan 0.000 0.539 372 N N -0.314 118.813 118.700 0.713 0.000 2.424 372 N HA 0.042 4.785 4.740 0.005 0.000 0.178 372 N C 1.458 177.365 175.510 0.661 0.000 1.060 372 N CA 0.444 53.934 53.050 0.735 0.000 0.901 372 N CB 0.243 39.142 38.487 0.686 0.000 0.979 372 N HN 0.550 nan 8.380 nan 0.000 0.451 373 L N 0.163 121.768 121.223 0.637 0.000 2.265 373 L HA -0.046 4.297 4.340 0.005 0.000 0.215 373 L C 0.445 177.540 176.870 0.374 0.000 1.117 373 L CA 0.949 56.012 54.840 0.372 0.000 0.782 373 L CB -0.134 41.983 42.059 0.097 0.000 0.914 373 L HN 0.090 nan 8.230 nan 0.000 0.441 374 N N -0.772 118.154 118.700 0.377 0.000 2.598 374 N HA 0.235 4.978 4.740 0.005 0.000 0.295 374 N C 1.061 176.648 175.510 0.128 0.000 1.729 374 N CA -0.003 53.169 53.050 0.205 0.000 0.877 374 N CB 0.736 39.306 38.487 0.139 0.000 1.405 374 N HN 0.147 nan 8.380 nan 0.000 0.491 375 I N -0.525 120.171 120.570 0.211 0.000 2.502 375 I HA -0.205 3.968 4.170 0.005 0.000 0.258 375 I C 2.250 178.463 176.117 0.161 0.000 1.172 375 I CA 1.356 62.794 61.300 0.229 0.000 1.430 375 I CB -0.195 38.000 38.000 0.325 0.000 1.086 375 I HN 0.184 nan 8.210 nan 0.000 0.440 376 G N 1.002 109.879 108.800 0.127 0.000 2.505 376 G HA2 -0.287 3.676 3.960 0.005 0.000 0.214 376 G HA3 -0.287 3.676 3.960 0.005 0.000 0.214 376 G C 1.543 176.496 174.900 0.089 0.000 1.237 376 G CA 0.709 45.868 45.100 0.098 0.000 0.802 376 G HN 0.208 nan 8.290 nan 0.000 0.549 377 M N 0.857 120.495 119.600 0.064 0.000 2.144 377 M HA -0.117 4.366 4.480 0.005 0.000 0.260 377 M C 2.555 178.879 176.300 0.040 0.000 1.067 377 M CA 1.617 56.940 55.300 0.038 0.000 1.095 377 M CB -0.566 32.040 32.600 0.009 0.000 1.365 377 M HN 0.389 nan 8.290 nan 0.000 0.406 378 Q N -0.520 119.302 119.800 0.037 0.000 2.020 378 Q HA -0.183 4.160 4.340 0.005 0.000 0.202 378 Q C 2.136 178.258 176.000 0.203 0.000 0.982 378 Q CA 2.006 57.843 55.803 0.057 0.000 0.838 378 Q CB -0.410 28.326 28.738 -0.004 0.000 0.899 378 Q HN 0.534 nan 8.270 nan 0.000 0.423 379 L N 0.153 121.548 121.223 0.287 0.000 2.017 379 L HA -0.203 4.140 4.340 0.005 0.000 0.208 379 L C 2.630 179.655 176.870 0.259 0.000 1.073 379 L CA 1.102 56.171 54.840 0.382 0.000 0.745 379 L CB -0.493 41.745 42.059 0.298 0.000 0.894 379 L HN 0.187 nan 8.230 nan 0.000 0.432 380 R N -0.560 120.034 120.500 0.157 0.000 2.117 380 R HA -0.217 4.126 4.340 0.005 0.000 0.243 380 R C 2.342 178.695 176.300 0.089 0.000 1.143 380 R CA 1.982 58.146 56.100 0.106 0.000 0.968 380 R CB -0.768 29.575 30.300 0.070 0.000 0.863 380 R HN 0.468 nan 8.270 nan 0.000 0.444 381 C N -0.847 118.501 119.300 0.080 0.000 2.457 381 C HA -0.095 4.368 4.460 0.005 0.000 0.278 381 C C 2.446 177.459 174.990 0.039 0.000 1.309 381 C CA 0.118 59.168 59.018 0.053 0.000 1.735 381 C CB -1.049 26.706 27.740 0.026 0.000 1.992 381 C HN 0.500 nan 8.230 nan 0.000 0.493 382 Y N 2.042 122.262 120.300 -0.133 0.000 2.181 382 Y HA -0.170 4.383 4.550 0.005 0.000 0.288 382 Y C 2.252 178.114 175.900 -0.063 0.000 1.146 382 Y CA 1.941 59.884 58.100 -0.261 0.000 1.164 382 Y CB -0.543 37.626 38.460 -0.486 0.000 0.982 382 Y HN 0.407 nan 8.280 nan 0.000 0.515 383 E N -0.388 119.796 120.200 -0.027 0.000 2.110 383 E HA -0.251 4.102 4.350 0.005 0.000 0.193 383 E C 2.338 178.878 176.600 -0.100 0.000 0.988 383 E CA 1.516 57.873 56.400 -0.072 0.000 0.804 383 E CB -0.271 29.470 29.700 0.069 0.000 0.745 383 E HN 0.562 nan 8.360 nan 0.000 0.458 384 M N 0.511 120.085 119.600 -0.043 0.000 2.175 384 M HA -0.197 4.286 4.480 0.005 0.000 0.264 384 M C 1.860 178.126 176.300 -0.057 0.000 1.063 384 M CA 1.576 56.862 55.300 -0.024 0.000 1.119 384 M CB 0.096 32.719 32.600 0.038 0.000 1.377 384 M HN -0.009 nan 8.290 nan 0.000 0.415 385 E N 0.211 120.365 120.200 -0.078 0.000 2.160 385 E HA -0.213 4.140 4.350 0.005 0.000 0.195 385 E C 1.740 178.262 176.600 -0.131 0.000 0.991 385 E CA 1.343 57.698 56.400 -0.075 0.000 0.810 385 E CB 0.144 29.809 29.700 -0.058 0.000 0.742 385 E HN 0.543 nan 8.360 nan 0.000 0.466 386 K N -0.298 119.976 120.400 -0.210 0.000 2.186 386 K HA 0.040 4.363 4.320 0.005 0.000 0.202 386 K C 1.985 178.511 176.600 -0.124 0.000 1.052 386 K CA 0.370 56.539 56.287 -0.196 0.000 0.965 386 K CB 0.141 32.469 32.500 -0.286 0.000 0.746 386 K HN -0.012 nan 8.250 nan 0.000 0.457 387 R N 0.655 121.094 120.500 -0.101 0.000 2.235 387 R HA 0.029 4.372 4.340 0.005 0.000 0.213 387 R C 1.626 177.880 176.300 -0.077 0.000 1.059 387 R CA 0.676 56.732 56.100 -0.073 0.000 0.997 387 R CB -0.053 30.215 30.300 -0.053 0.000 0.884 387 R HN 0.156 nan 8.270 nan 0.000 0.462 388 L N 0.579 121.750 121.223 -0.087 0.000 2.592 388 L HA 0.109 4.451 4.340 0.005 0.000 0.227 388 L C 1.120 177.936 176.870 -0.089 0.000 1.127 388 L CA 0.240 55.022 54.840 -0.096 0.000 0.884 388 L CB -0.035 41.959 42.059 -0.108 0.000 1.065 388 L HN 0.160 nan 8.230 nan 0.000 0.457 389 K N 0.017 120.366 120.400 -0.085 0.000 3.069 389 K HA -0.198 4.125 4.320 0.005 0.000 0.267 389 K C 0.469 177.025 176.600 -0.073 0.000 1.082 389 K CA 1.298 57.538 56.287 -0.078 0.000 0.782 389 K CB -3.373 29.084 32.500 -0.071 0.000 1.230 389 K HN 0.330 nan 8.250 nan 0.000 0.488 390 T N 2.955 117.466 114.554 -0.071 0.000 2.871 390 T HA 0.316 4.669 4.350 0.005 0.000 0.296 390 T C -1.066 173.602 174.700 -0.052 0.000 0.998 390 T CA 0.139 62.207 62.100 -0.054 0.000 1.162 390 T CB 0.812 69.663 68.868 -0.029 0.000 0.947 390 T HN 0.622 nan 8.240 nan 0.000 0.536 391 P HA 0.198 nan 4.420 nan 0.000 0.274 391 P C -0.050 177.218 177.300 -0.053 0.000 1.256 391 P CA -0.603 62.465 63.100 -0.054 0.000 0.795 391 P CB 0.775 32.440 31.700 -0.058 0.000 1.038 392 D N -0.546 119.820 120.400 -0.056 0.000 2.349 392 D HA 0.084 4.727 4.640 0.005 0.000 0.239 392 D C 1.663 177.909 176.300 -0.090 0.000 1.315 392 D CA 0.822 54.782 54.000 -0.066 0.000 0.937 392 D CB -0.012 40.746 40.800 -0.070 0.000 1.133 392 D HN 0.471 nan 8.370 nan 0.000 0.489 393 L N -2.689 118.464 121.223 -0.116 0.000 5.075 393 L HA -0.350 3.993 4.340 0.005 0.000 0.446 393 L C 1.568 178.319 176.870 -0.198 0.000 1.069 393 L CA 2.880 57.629 54.840 -0.152 0.000 0.993 393 L CB -3.008 38.983 42.059 -0.114 0.000 1.846 393 L HN 0.545 nan 8.230 nan 0.000 0.798 394 F N -0.044 119.813 119.950 -0.155 0.000 2.678 394 F HA 0.650 5.180 4.527 0.005 0.000 0.305 394 F C 1.126 176.861 175.800 -0.108 0.000 1.090 394 F CA 0.891 58.801 58.000 -0.149 0.000 1.272 394 F CB -0.079 38.868 39.000 -0.087 0.000 1.060 394 F HN 0.962 nan 8.300 nan 0.000 0.576 395 K N -1.206 119.143 120.400 -0.085 0.000 2.466 395 K HA 0.575 4.898 4.320 0.005 0.000 0.260 395 K C -1.035 175.655 176.600 0.150 0.000 1.011 395 K CA -0.807 55.542 56.287 0.103 0.000 0.871 395 K CB 1.408 34.002 32.500 0.158 0.000 1.404 395 K HN 0.029 nan 8.250 nan 0.000 0.450 396 F N 2.711 122.860 119.950 0.331 0.000 2.571 396 F HA 0.015 4.545 4.527 0.004 0.000 0.390 396 F C -1.459 174.462 175.800 0.201 0.000 1.043 396 F CA -0.813 57.426 58.000 0.398 0.000 1.164 396 F CB 0.409 39.677 39.000 0.446 0.000 1.049 396 F HN 0.548 nan 8.300 nan 0.000 0.552 397 P HA -0.293 nan 4.420 nan 0.000 0.211 397 P C 0.100 177.337 177.300 -0.106 0.000 1.038 397 P CA 1.975 65.029 63.100 -0.076 0.000 0.988 397 P CB -0.023 31.605 31.700 -0.119 0.000 0.758 398 F N -3.031 117.141 119.950 0.369 0.000 2.530 398 F HA 0.287 4.817 4.527 0.005 0.000 0.318 398 F C 1.112 177.164 175.800 0.420 0.000 1.356 398 F CA -0.702 57.490 58.000 0.320 0.000 1.135 398 F CB -0.535 38.658 39.000 0.322 0.000 1.315 398 F HN -0.187 nan 8.300 nan 0.000 0.549 399 F N 1.016 121.172 119.950 0.344 0.000 2.091 399 F HA -0.225 4.305 4.527 0.004 0.000 0.299 399 F C 2.034 177.852 175.800 0.030 0.000 1.103 399 F CA 2.195 60.217 58.000 0.038 0.000 1.228 399 F CB 0.071 38.877 39.000 -0.323 0.000 0.984 399 F HN 0.240 nan 8.300 nan 0.000 0.477 400 E N -0.202 120.030 120.200 0.054 0.000 2.107 400 E HA -0.110 4.243 4.350 0.005 0.000 0.191 400 E C 2.371 179.115 176.600 0.239 0.000 0.982 400 E CA 0.759 57.170 56.400 0.019 0.000 0.809 400 E CB -0.404 29.258 29.700 -0.063 0.000 0.756 400 E HN 0.473 nan 8.360 nan 0.000 0.459 401 A N 1.330 124.371 122.820 0.369 0.000 1.908 401 A HA -0.199 4.124 4.320 0.005 0.000 0.218 401 A C 2.193 180.012 177.584 0.390 0.000 1.181 401 A CA 1.215 53.481 52.037 0.382 0.000 0.627 401 A CB -0.403 18.788 19.000 0.318 0.000 0.818 401 A HN 0.252 nan 8.150 nan 0.000 0.445 402 I N -0.986 119.934 120.570 0.584 0.000 2.406 402 I HA -0.133 4.040 4.170 0.005 0.000 0.249 402 I C 2.200 178.385 176.117 0.113 0.000 1.122 402 I CA 1.027 62.707 61.300 0.634 0.000 1.431 402 I CB -0.457 37.948 38.000 0.675 0.000 1.087 402 I HN 0.353 nan 8.210 nan 0.000 0.424 403 C N 0.154 119.362 119.300 -0.154 0.000 2.409 403 C HA -0.186 4.277 4.460 0.005 0.000 0.288 403 C C 2.335 177.060 174.990 -0.443 0.000 1.395 403 C CA 0.740 59.504 59.018 -0.423 0.000 1.792 403 C CB -1.877 25.628 27.740 -0.392 0.000 1.847 403 C HN 0.707 nan 8.230 nan 0.000 0.534 404 W N -0.649 120.512 121.300 -0.232 0.000 2.519 404 W HA 0.122 4.785 4.660 0.005 0.000 0.313 404 W C 2.269 178.565 176.519 -0.373 0.000 1.156 404 W CA 0.350 57.497 57.345 -0.330 0.000 1.394 404 W CB -0.890 28.309 29.460 -0.435 0.000 1.154 404 W HN 0.146 nan 8.180 nan 0.000 0.498 405 F N 0.349 120.323 119.950 0.039 0.000 2.141 405 F HA -0.347 4.183 4.527 0.005 0.000 0.300 405 F C 2.127 177.751 175.800 -0.294 0.000 1.079 405 F CA 1.356 59.289 58.000 -0.112 0.000 1.264 405 F CB -1.460 37.479 39.000 -0.102 0.000 1.011 405 F HN -0.278 nan 8.300 nan 0.000 0.487 406 V N -0.031 119.720 119.914 -0.271 0.000 2.295 406 V HA -0.327 3.796 4.120 0.005 0.000 0.246 406 V C 2.585 178.336 176.094 -0.572 0.000 1.049 406 V CA 1.818 63.674 62.300 -0.740 0.000 1.024 406 V CB -1.300 29.883 31.823 -1.068 0.000 0.648 406 V HN 0.405 nan 8.190 nan 0.000 0.447 407 A N -0.084 122.506 122.820 -0.384 0.000 1.883 407 A HA -0.309 4.014 4.320 0.005 0.000 0.217 407 A C 2.347 179.812 177.584 -0.198 0.000 1.186 407 A CA 2.380 54.261 52.037 -0.261 0.000 0.624 407 A CB -0.593 18.295 19.000 -0.187 0.000 0.822 407 A HN 0.537 nan 8.150 nan 0.000 0.444 408 K N -0.600 119.712 120.400 -0.146 0.000 2.152 408 K HA -0.172 4.150 4.320 0.005 0.000 0.206 408 K C 1.667 178.169 176.600 -0.162 0.000 1.048 408 K CA 1.610 57.822 56.287 -0.125 0.000 0.933 408 K CB -0.194 32.259 32.500 -0.079 0.000 0.721 408 K HN 0.530 nan 8.250 nan 0.000 0.447 409 N N 0.414 118.957 118.700 -0.263 0.000 2.336 409 N HA -0.027 4.716 4.740 0.005 0.000 0.177 409 N C 1.564 176.909 175.510 -0.275 0.000 1.018 409 N CA 0.592 53.466 53.050 -0.293 0.000 0.878 409 N CB 0.125 38.283 38.487 -0.547 0.000 0.997 409 N HN 0.195 nan 8.380 nan 0.000 0.433 410 L N 1.189 122.207 121.223 -0.340 0.000 2.622 410 L HA -0.055 4.288 4.340 0.005 0.000 0.233 410 L C 1.924 178.700 176.870 -0.157 0.000 1.156 410 L CA 0.097 54.801 54.840 -0.226 0.000 0.866 410 L CB -0.064 41.853 42.059 -0.236 0.000 0.980 410 L HN 0.130 nan 8.230 nan 0.000 0.448 411 L N -0.412 120.720 121.223 -0.151 0.000 2.116 411 L HA -0.046 4.297 4.340 0.005 0.000 0.200 411 L C 2.317 179.134 176.870 -0.089 0.000 1.084 411 L CA 1.487 56.255 54.840 -0.120 0.000 0.766 411 L CB -0.282 41.701 42.059 -0.126 0.000 0.930 411 L HN 0.100 nan 8.230 nan 0.000 0.453 412 E N -0.695 119.457 120.200 -0.081 0.000 2.048 412 E HA -0.274 4.079 4.350 0.005 0.000 0.202 412 E C 1.878 178.461 176.600 -0.029 0.000 1.021 412 E CA 2.232 58.603 56.400 -0.047 0.000 0.825 412 E CB -0.515 29.164 29.700 -0.034 0.000 0.756 412 E HN 0.540 nan 8.360 nan 0.000 0.454 413 T N 1.822 116.359 114.554 -0.028 0.000 2.544 413 T HA -0.214 4.139 4.350 0.005 0.000 0.264 413 T C 1.996 176.691 174.700 -0.008 0.000 1.096 413 T CA 1.380 63.480 62.100 0.000 0.000 1.181 413 T CB -0.535 68.338 68.868 0.008 0.000 0.864 413 T HN 0.096 nan 8.240 nan 0.000 0.415 414 L N 1.050 122.247 121.223 -0.042 0.000 2.129 414 L HA -0.231 4.112 4.340 0.005 0.000 0.212 414 L C 3.089 179.937 176.870 -0.036 0.000 1.087 414 L CA 1.969 56.777 54.840 -0.053 0.000 0.757 414 L CB -0.749 41.258 42.059 -0.086 0.000 0.896 414 L HN 0.383 nan 8.230 nan 0.000 0.434 415 K N 0.399 120.779 120.400 -0.034 0.000 1.973 415 K HA -0.194 4.129 4.320 0.005 0.000 0.210 415 K C 1.808 178.407 176.600 -0.000 0.000 1.045 415 K CA 1.652 57.925 56.287 -0.023 0.000 0.937 415 K CB -1.104 31.378 32.500 -0.029 0.000 0.721 415 K HN 0.476 nan 8.250 nan 0.000 0.438 416 E N 0.629 120.835 120.200 0.009 0.000 2.233 416 E HA -0.155 4.198 4.350 0.005 0.000 0.199 416 E C 2.074 178.705 176.600 0.052 0.000 1.004 416 E CA 1.372 57.788 56.400 0.027 0.000 0.819 416 E CB -0.373 29.346 29.700 0.031 0.000 0.738 416 E HN 0.524 nan 8.360 nan 0.000 0.478 417 L N -0.054 121.209 121.223 0.066 0.000 2.127 417 L HA -0.011 4.332 4.340 0.005 0.000 0.203 417 L C 2.601 179.525 176.870 0.089 0.000 1.080 417 L CA 0.603 55.517 54.840 0.123 0.000 0.768 417 L CB -0.283 41.847 42.059 0.118 0.000 0.924 417 L HN 0.001 nan 8.230 nan 0.000 0.444 418 R N 0.926 121.445 120.500 0.032 0.000 2.127 418 R HA -0.208 4.135 4.340 0.005 0.000 0.238 418 R C 2.214 178.529 176.300 0.026 0.000 1.134 418 R CA 1.510 57.618 56.100 0.015 0.000 0.975 418 R CB -0.315 29.979 30.300 -0.011 0.000 0.865 418 R HN 0.387 nan 8.270 nan 0.000 0.447 419 E N -0.083 120.134 120.200 0.028 0.000 2.106 419 E HA -0.166 4.187 4.350 0.005 0.000 0.192 419 E C 0.094 176.714 176.600 0.034 0.000 0.984 419 E CA 1.167 57.581 56.400 0.024 0.000 0.806 419 E CB -0.036 29.675 29.700 0.017 0.000 0.750 419 E HN 0.326 nan 8.360 nan 0.000 0.458 420 D N 0.017 120.451 120.400 0.057 0.000 2.561 420 D HA 0.121 4.764 4.640 0.005 0.000 0.232 420 D C 0.584 176.943 176.300 0.099 0.000 1.198 420 D CA 0.539 54.576 54.000 0.061 0.000 0.826 420 D CB 0.073 40.903 40.800 0.050 0.000 0.992 420 D HN 0.371 nan 8.370 nan 0.000 0.490 421 G N 1.503 110.354 108.800 0.085 0.000 2.352 421 G HA2 -0.330 3.633 3.960 0.005 0.000 0.295 421 G HA3 -0.330 3.633 3.960 0.005 0.000 0.295 421 G C 0.177 175.179 174.900 0.171 0.000 0.991 421 G CA 0.162 45.317 45.100 0.091 0.000 0.796 421 G HN 0.358 nan 8.290 nan 0.000 0.511 422 F N 0.903 120.847 119.950 -0.010 0.000 2.405 422 F HA 0.524 5.053 4.527 0.004 0.000 0.355 422 F C 0.461 176.253 175.800 -0.014 0.000 1.121 422 F CA -1.951 56.044 58.000 -0.009 0.000 1.112 422 F CB 1.237 40.234 39.000 -0.005 0.000 1.126 422 F HN 0.191 nan 8.300 nan 0.000 0.481 423 Q N 7.947 127.578 119.800 -0.281 0.000 2.337 423 Q HA 0.333 4.676 4.340 0.005 0.000 0.255 423 Q C -2.231 173.476 176.000 -0.487 0.000 0.997 423 Q CA -1.846 53.777 55.803 -0.301 0.000 0.925 423 Q CB 0.664 29.297 28.738 -0.174 0.000 1.212 423 Q HN 0.433 nan 8.270 nan 0.000 0.436 424 P HA -0.135 nan 4.420 nan 0.000 0.266 424 P C -0.961 176.172 177.300 -0.278 0.000 1.186 424 P CA 0.390 63.295 63.100 -0.325 0.000 0.767 424 P CB 0.473 32.041 31.700 -0.220 0.000 0.820 425 Q N 0.853 120.500 119.800 -0.254 0.000 2.337 425 Q HA 0.014 4.357 4.340 0.005 0.000 0.270 425 Q C 1.352 177.252 176.000 -0.166 0.000 1.002 425 Q CA 0.355 56.071 55.803 -0.145 0.000 0.888 425 Q CB 0.382 29.141 28.738 0.035 0.000 1.222 425 Q HN 0.495 nan 8.270 nan 0.000 0.400 426 T N 2.289 116.813 114.554 -0.050 0.000 2.594 426 T HA -0.319 4.034 4.350 0.005 0.000 0.266 426 T C 1.518 176.204 174.700 -0.024 0.000 1.070 426 T CA 2.420 64.504 62.100 -0.026 0.000 1.166 426 T CB -0.661 68.224 68.868 0.029 0.000 0.862 426 T HN 0.785 nan 8.240 nan 0.000 0.436 427 Y N 1.486 121.787 120.300 0.002 0.000 2.069 427 Y HA -0.155 4.399 4.550 0.006 0.000 0.278 427 Y C 2.290 178.215 175.900 0.043 0.000 1.175 427 Y CA 1.045 59.164 58.100 0.031 0.000 1.134 427 Y CB -1.143 37.347 38.460 0.050 0.000 0.965 427 Y HN 0.173 nan 8.280 nan 0.000 0.498 428 L N -0.184 120.318 121.223 -1.201 0.000 2.079 428 L HA -0.197 4.146 4.340 0.005 0.000 0.210 428 L C 2.387 179.066 176.870 -0.318 0.000 1.081 428 L CA 1.376 55.732 54.840 -0.807 0.000 0.752 428 L CB -0.374 41.183 42.059 -0.837 0.000 0.896 428 L HN 0.365 nan 8.230 nan 0.000 0.433 429 V N 0.312 120.073 119.914 -0.255 0.000 2.229 429 V HA -0.318 3.805 4.120 0.005 0.000 0.243 429 V C 2.423 178.462 176.094 -0.091 0.000 1.042 429 V CA 2.066 64.276 62.300 -0.151 0.000 1.000 429 V CB -0.708 31.039 31.823 -0.128 0.000 0.637 429 V HN 0.667 nan 8.190 nan 0.000 0.446 430 Q N 0.539 120.307 119.800 -0.054 0.000 2.368 430 Q HA -0.103 4.240 4.340 0.005 0.000 0.210 430 Q C 1.989 177.996 176.000 0.011 0.000 0.982 430 Q CA 1.799 57.596 55.803 -0.010 0.000 0.884 430 Q CB -0.612 28.139 28.738 0.021 0.000 0.933 430 Q HN 0.584 nan 8.270 nan 0.000 0.460 431 G N 1.046 109.851 108.800 0.008 0.000 2.417 431 G HA2 -0.116 3.847 3.960 0.005 0.000 0.212 431 G HA3 -0.116 3.847 3.960 0.005 0.000 0.212 431 G C 1.450 176.359 174.900 0.016 0.000 1.187 431 G CA 0.498 45.632 45.100 0.057 0.000 0.804 431 G HN 0.225 nan 8.290 nan 0.000 0.534 432 V N 1.669 121.558 119.914 -0.040 0.000 2.594 432 V HA -0.081 4.041 4.120 0.005 0.000 0.253 432 V C 3.314 179.372 176.094 -0.059 0.000 1.069 432 V CA 2.580 64.836 62.300 -0.074 0.000 1.082 432 V CB -0.724 31.030 31.823 -0.114 0.000 0.680 432 V HN 0.610 nan 8.190 nan 0.000 0.469 433 K N 0.385 120.758 120.400 -0.045 0.000 1.973 433 K HA -0.075 4.248 4.320 0.005 0.000 0.210 433 K C 2.344 178.943 176.600 -0.001 0.000 1.045 433 K CA 1.799 58.072 56.287 -0.023 0.000 0.937 433 K CB -1.400 31.084 32.500 -0.026 0.000 0.721 433 K HN 0.541 nan 8.250 nan 0.000 0.438 434 A N 0.738 123.554 122.820 -0.008 0.000 1.917 434 A HA -0.061 4.262 4.320 0.005 0.000 0.219 434 A C 2.434 179.971 177.584 -0.079 0.000 1.182 434 A CA 2.032 54.057 52.037 -0.020 0.000 0.633 434 A CB -0.598 18.413 19.000 0.018 0.000 0.819 434 A HN 0.649 nan 8.150 nan 0.000 0.448 435 L N -0.834 120.340 121.223 -0.082 0.000 2.042 435 L HA -0.184 4.159 4.340 0.005 0.000 0.210 435 L C 2.298 178.994 176.870 -0.290 0.000 1.076 435 L CA 2.939 57.663 54.840 -0.193 0.000 0.749 435 L CB -0.989 40.968 42.059 -0.170 0.000 0.893 435 L HN 0.633 nan 8.230 nan 0.000 0.432 436 H N -0.776 118.135 119.070 -0.266 0.000 2.267 436 H HA -0.164 4.395 4.556 0.005 0.000 0.297 436 H C 2.075 177.232 175.328 -0.284 0.000 1.080 436 H CA 2.524 58.417 56.048 -0.259 0.000 1.278 436 H CB -0.583 29.078 29.762 -0.168 0.000 1.365 436 H HN 0.356 nan 8.280 nan 0.000 0.489 437 T N 0.476 114.897 114.554 -0.221 0.000 2.714 437 T HA -0.288 4.065 4.350 0.005 0.000 0.268 437 T C 2.117 176.582 174.700 -0.391 0.000 1.036 437 T CA 1.629 63.574 62.100 -0.257 0.000 1.148 437 T CB -0.784 68.010 68.868 -0.123 0.000 0.856 437 T HN 0.580 nan 8.240 nan 0.000 0.462 438 A N 0.971 123.480 122.820 -0.518 0.000 1.854 438 A HA 0.060 4.383 4.320 0.005 0.000 0.214 438 A C 2.182 178.999 177.584 -1.278 0.000 1.192 438 A CA 1.081 52.596 52.037 -0.870 0.000 0.611 438 A CB -0.760 17.665 19.000 -0.959 0.000 0.832 438 A HN 0.348 nan 8.150 nan 0.000 0.442 439 L N 0.170 120.703 121.223 -1.150 0.000 2.043 439 L HA -0.199 4.144 4.340 0.005 0.000 0.212 439 L C 2.384 178.971 176.870 -0.472 0.000 1.075 439 L CA 2.076 56.347 54.840 -0.949 0.000 0.752 439 L CB -0.655 40.881 42.059 -0.871 0.000 0.891 439 L HN 0.343 nan 8.230 nan 0.000 0.432 440 K N -1.035 119.082 120.400 -0.472 0.000 2.097 440 K HA -0.180 4.142 4.320 0.005 0.000 0.206 440 K C 2.039 178.536 176.600 -0.171 0.000 1.049 440 K CA 1.044 57.163 56.287 -0.280 0.000 0.933 440 K CB -0.350 31.951 32.500 -0.332 0.000 0.717 440 K HN 0.116 nan 8.250 nan 0.000 0.442 441 L N 0.207 121.276 121.223 -0.256 0.000 2.027 441 L HA -0.128 4.215 4.340 0.005 0.000 0.206 441 L C 1.441 178.355 176.870 0.072 0.000 1.074 441 L CA 1.550 56.325 54.840 -0.109 0.000 0.745 441 L CB -0.370 41.597 42.059 -0.153 0.000 0.898 441 L HN 0.266 nan 8.230 nan 0.000 0.433 442 W N -1.111 120.103 121.300 -0.143 0.000 2.961 442 W HA 0.021 4.684 4.660 0.004 0.000 0.240 442 W C 1.599 178.165 176.519 0.077 0.000 1.305 442 W CA 0.075 57.296 57.345 -0.205 0.000 1.465 442 W CB -0.867 28.243 29.460 -0.583 0.000 1.135 442 W HN 0.227 nan 8.180 nan 0.000 0.688 443 M N -0.381 119.366 119.600 0.245 0.000 2.337 443 M HA 0.103 4.586 4.480 0.005 0.000 0.256 443 M C 0.751 177.144 176.300 0.155 0.000 1.075 443 M CA 0.098 55.529 55.300 0.217 0.000 1.024 443 M CB -0.539 32.167 32.600 0.177 0.000 1.429 443 M HN -0.220 nan 8.290 nan 0.000 0.497 444 K N 1.184 121.668 120.400 0.140 0.000 2.455 444 K HA 0.008 4.331 4.320 0.005 0.000 0.269 444 K C 1.559 178.224 176.600 0.109 0.000 0.972 444 K CA 0.617 56.968 56.287 0.105 0.000 0.938 444 K CB 0.505 33.066 32.500 0.100 0.000 0.931 444 K HN 0.196 nan 8.250 nan 0.000 0.507 445 K N 2.911 123.358 120.400 0.079 0.000 2.001 445 K HA -0.251 4.072 4.320 0.005 0.000 0.214 445 K C 1.901 178.545 176.600 0.075 0.000 1.050 445 K CA 2.501 58.829 56.287 0.069 0.000 0.934 445 K CB -0.876 31.655 32.500 0.051 0.000 0.718 445 K HN 0.738 nan 8.250 nan 0.000 0.443 446 E N 0.951 121.195 120.200 0.073 0.000 2.015 446 E HA -0.039 4.314 4.350 0.005 0.000 0.191 446 E C 2.200 178.852 176.600 0.087 0.000 0.991 446 E CA 1.357 57.797 56.400 0.068 0.000 0.802 446 E CB -0.497 29.238 29.700 0.059 0.000 0.759 446 E HN 0.489 nan 8.360 nan 0.000 0.447 447 L N 0.714 122.013 121.223 0.126 0.000 1.989 447 L HA -0.186 4.157 4.340 0.005 0.000 0.211 447 L C 2.494 179.496 176.870 0.220 0.000 1.071 447 L CA 1.055 56.006 54.840 0.184 0.000 0.749 447 L CB -0.868 41.361 42.059 0.284 0.000 0.890 447 L HN 0.078 nan 8.230 nan 0.000 0.431 448 V N 0.728 120.795 119.914 0.255 0.000 2.409 448 V HA -0.399 3.723 4.120 0.005 0.000 0.261 448 V C 2.764 178.956 176.094 0.163 0.000 1.099 448 V CA 2.416 64.874 62.300 0.263 0.000 1.100 448 V CB -0.427 31.512 31.823 0.194 0.000 0.677 448 V HN 0.779 nan 8.190 nan 0.000 0.460 449 S N -0.760 114.992 115.700 0.086 0.000 2.387 449 S HA -0.267 4.206 4.470 0.005 0.000 0.230 449 S C 1.739 176.330 174.600 -0.015 0.000 1.035 449 S CA 1.724 59.946 58.200 0.037 0.000 1.014 449 S CB -0.529 62.683 63.200 0.020 0.000 0.836 449 S HN 0.694 nan 8.310 nan 0.000 0.466 450 E N 0.083 120.212 120.200 -0.118 0.000 2.478 450 E HA 0.085 4.437 4.350 0.005 0.000 0.194 450 E C 1.262 177.634 176.600 -0.379 0.000 1.045 450 E CA 0.400 56.636 56.400 -0.274 0.000 0.868 450 E CB 0.035 29.495 29.700 -0.400 0.000 0.885 450 E HN 0.706 nan 8.360 nan 0.000 0.505 451 H N -2.333 116.769 119.070 0.053 0.000 3.058 451 H HA 0.361 4.920 4.556 0.005 0.000 0.258 451 H C 1.654 177.072 175.328 0.151 0.000 1.015 451 H CA 0.631 56.720 56.048 0.069 0.000 1.210 451 H CB 0.395 30.224 29.762 0.112 0.000 1.481 451 H HN 0.174 nan 8.280 nan 0.000 0.492 452 A N 1.498 124.452 122.820 0.224 0.000 1.873 452 A HA -0.235 4.088 4.320 0.005 0.000 0.218 452 A C 2.654 180.338 177.584 0.168 0.000 1.193 452 A CA 2.457 54.599 52.037 0.175 0.000 0.629 452 A CB -1.771 17.300 19.000 0.119 0.000 0.826 452 A HN 0.341 nan 8.150 nan 0.000 0.447 453 F N -0.110 119.935 119.950 0.159 0.000 2.192 453 F HA -0.181 4.348 4.527 0.005 0.000 0.301 453 F C 2.301 178.269 175.800 0.280 0.000 1.079 453 F CA 2.170 60.288 58.000 0.197 0.000 1.303 453 F CB -0.798 38.301 39.000 0.165 0.000 1.024 453 F HN 0.433 nan 8.300 nan 0.000 0.494 454 E N 0.106 120.456 120.200 0.249 0.000 2.046 454 E HA -0.021 4.332 4.350 0.005 0.000 0.190 454 E C 1.093 177.875 176.600 0.303 0.000 0.982 454 E CA 0.606 57.156 56.400 0.251 0.000 0.800 454 E CB -0.625 29.237 29.700 0.269 0.000 0.756 454 E HN 0.653 nan 8.360 nan 0.000 0.449 455 I N 4.057 124.760 120.570 0.221 0.000 3.192 455 I HA -0.136 4.037 4.170 0.005 0.000 0.314 455 I C -2.099 173.949 176.117 -0.114 0.000 1.243 455 I CA -0.757 60.429 61.300 -0.191 0.000 1.404 455 I CB -0.471 37.330 38.000 -0.333 0.000 1.374 455 I HN -0.157 nan 8.210 nan 0.000 0.522 456 P HA -0.104 nan 4.420 nan 0.000 0.263 456 P C 0.259 177.381 177.300 -0.297 0.000 1.175 456 P CA 0.303 63.282 63.100 -0.203 0.000 0.761 456 P CB 0.492 31.810 31.700 -0.637 0.000 0.794 457 D N 2.149 122.348 120.400 -0.335 0.000 2.371 457 D HA -0.107 4.536 4.640 0.005 0.000 0.221 457 D C 0.995 177.165 176.300 -0.216 0.000 0.986 457 D CA 0.976 54.815 54.000 -0.268 0.000 0.899 457 D CB -0.170 40.442 40.800 -0.313 0.000 0.902 457 D HN 0.269 nan 8.370 nan 0.000 0.530 458 N N -0.247 118.324 118.700 -0.215 0.000 2.392 458 N HA 0.007 4.750 4.740 0.005 0.000 0.177 458 N C 0.950 176.370 175.510 -0.150 0.000 1.066 458 N CA 0.372 53.342 53.050 -0.134 0.000 0.895 458 N CB 0.984 39.459 38.487 -0.021 0.000 0.988 458 N HN 0.212 nan 8.380 nan 0.000 0.457 459 V N -0.386 119.379 119.914 -0.248 0.000 3.485 459 V HA 0.667 4.790 4.120 0.005 0.000 0.293 459 V C -0.675 175.272 176.094 -0.245 0.000 1.253 459 V CA -0.859 61.284 62.300 -0.262 0.000 0.991 459 V CB 1.817 33.404 31.823 -0.393 0.000 1.252 459 V HN 0.168 nan 8.190 nan 0.000 0.473 460 R N -0.010 120.340 120.500 -0.251 0.000 3.130 460 R HA 0.383 4.726 4.340 0.005 0.000 0.261 460 R C -2.630 173.558 176.300 -0.186 0.000 1.683 460 R CA -1.149 54.844 56.100 -0.178 0.000 1.095 460 R CB -0.420 29.860 30.300 -0.033 0.000 1.421 460 R HN 0.580 nan 8.270 nan 0.000 0.454 461 P HA -0.269 nan 4.420 nan 0.000 0.214 461 P C 1.403 178.707 177.300 0.005 0.000 1.164 461 P CA 2.555 65.490 63.100 -0.275 0.000 0.942 461 P CB -0.152 31.369 31.700 -0.298 0.000 0.791 462 G N -1.121 107.690 108.800 0.018 0.000 2.505 462 G HA2 -0.337 3.625 3.960 0.005 0.000 0.220 462 G HA3 -0.337 3.625 3.960 0.005 0.000 0.220 462 G C 1.712 176.683 174.900 0.119 0.000 1.145 462 G CA 1.409 46.548 45.100 0.065 0.000 0.761 462 G HN 0.482 nan 8.290 nan 0.000 0.571 463 H N -0.511 118.548 119.070 -0.017 0.000 2.321 463 H HA -0.014 4.545 4.556 0.005 0.000 0.300 463 H C 2.552 177.884 175.328 0.007 0.000 1.087 463 H CA 1.078 57.118 56.048 -0.013 0.000 1.319 463 H CB 0.031 29.772 29.762 -0.036 0.000 1.379 463 H HN 0.283 nan 8.280 nan 0.000 0.501 464 L N 0.917 122.145 121.223 0.008 0.000 2.093 464 L HA -0.125 4.218 4.340 0.005 0.000 0.208 464 L C 2.175 179.092 176.870 0.078 0.000 1.085 464 L CA 1.233 56.050 54.840 -0.037 0.000 0.755 464 L CB -0.282 41.791 42.059 0.024 0.000 0.904 464 L HN 0.374 nan 8.230 nan 0.000 0.435 465 I N -0.573 120.085 120.570 0.148 0.000 2.286 465 I HA -0.234 3.939 4.170 0.005 0.000 0.245 465 I C 2.860 179.108 176.117 0.219 0.000 1.104 465 I CA 1.185 62.608 61.300 0.206 0.000 1.397 465 I CB -0.856 37.214 38.000 0.117 0.000 1.072 465 I HN 0.245 nan 8.210 nan 0.000 0.417 466 K N 1.289 121.772 120.400 0.139 0.000 2.009 466 K HA -0.200 4.123 4.320 0.005 0.000 0.210 466 K C 1.806 178.447 176.600 0.068 0.000 1.049 466 K CA 1.964 58.315 56.287 0.107 0.000 0.929 466 K CB -1.212 31.351 32.500 0.105 0.000 0.714 466 K HN 0.505 nan 8.250 nan 0.000 0.440 467 E N -0.343 119.892 120.200 0.059 0.000 2.418 467 E HA -0.005 4.348 4.350 0.005 0.000 0.197 467 E C 1.836 178.402 176.600 -0.057 0.000 1.026 467 E CA 0.525 56.927 56.400 0.004 0.000 0.862 467 E CB 0.054 29.749 29.700 -0.008 0.000 0.799 467 E HN 0.315 nan 8.360 nan 0.000 0.518 468 L N 0.579 121.766 121.223 -0.059 0.000 2.249 468 L HA -0.051 4.292 4.340 0.005 0.000 0.207 468 L C 2.209 178.833 176.870 -0.410 0.000 1.090 468 L CA 1.401 56.134 54.840 -0.179 0.000 0.802 468 L CB -0.148 41.875 42.059 -0.060 0.000 0.947 468 L HN 0.003 nan 8.230 nan 0.000 0.453 469 S N -0.478 115.026 115.700 -0.327 0.000 2.414 469 S HA -0.174 4.299 4.470 0.005 0.000 0.227 469 S C 1.858 176.358 174.600 -0.166 0.000 1.022 469 S CA 0.840 58.844 58.200 -0.327 0.000 0.958 469 S CB -0.494 62.708 63.200 0.003 0.000 0.797 469 S HN 0.638 nan 8.310 nan 0.000 0.493 470 K N 1.354 121.693 120.400 -0.102 0.000 2.155 470 K HA 0.076 4.399 4.320 0.005 0.000 0.203 470 K C 1.744 178.295 176.600 -0.082 0.000 1.052 470 K CA 1.260 57.507 56.287 -0.067 0.000 0.948 470 K CB -0.558 31.922 32.500 -0.034 0.000 0.728 470 K HN 0.293 nan 8.250 nan 0.000 0.448 471 V N 1.687 121.537 119.914 -0.108 0.000 2.488 471 V HA -0.121 4.001 4.120 0.005 0.000 0.246 471 V C 2.340 178.363 176.094 -0.120 0.000 1.046 471 V CA 1.106 63.344 62.300 -0.102 0.000 1.053 471 V CB -0.433 31.328 31.823 -0.105 0.000 0.679 471 V HN 0.257 nan 8.190 nan 0.000 0.458 472 I N 0.748 121.217 120.570 -0.168 0.000 2.163 472 I HA -0.301 3.872 4.170 0.005 0.000 0.243 472 I C 3.171 179.220 176.117 -0.113 0.000 1.085 472 I CA 2.095 63.298 61.300 -0.161 0.000 1.347 472 I CB -0.742 37.124 38.000 -0.224 0.000 1.044 472 I HN 0.347 nan 8.210 nan 0.000 0.408 473 R N 1.105 121.542 120.500 -0.105 0.000 2.094 473 R HA -0.187 4.156 4.340 0.005 0.000 0.239 473 R C 2.413 178.678 176.300 -0.058 0.000 1.137 473 R CA 2.037 58.095 56.100 -0.070 0.000 0.943 473 R CB -1.821 28.445 30.300 -0.058 0.000 0.850 473 R HN 0.525 nan 8.270 nan 0.000 0.433 474 A N 0.728 123.512 122.820 -0.059 0.000 1.859 474 A HA 0.047 4.370 4.320 0.005 0.000 0.218 474 A C 2.855 180.409 177.584 -0.050 0.000 1.209 474 A CA 3.455 55.463 52.037 -0.048 0.000 0.639 474 A CB -1.247 17.725 19.000 -0.047 0.000 0.835 474 A HN 1.388 nan 8.150 nan 0.000 0.450 475 I N -0.651 119.882 120.570 -0.062 0.000 2.264 475 I HA 0.005 4.178 4.170 0.005 0.000 0.248 475 I C 2.652 178.735 176.117 -0.058 0.000 1.111 475 I CA 2.997 64.258 61.300 -0.064 0.000 1.382 475 I CB -2.275 35.676 38.000 -0.082 0.000 1.060 475 I HN 0.725 nan 8.210 nan 0.000 0.418 476 E N 0.645 120.811 120.200 -0.057 0.000 2.160 476 E HA -0.200 4.153 4.350 0.005 0.000 0.195 476 E C 2.111 178.689 176.600 -0.037 0.000 0.991 476 E CA 2.733 59.104 56.400 -0.047 0.000 0.810 476 E CB -1.348 28.324 29.700 -0.047 0.000 0.742 476 E HN 1.070 nan 8.360 nan 0.000 0.466 477 E N -0.074 120.105 120.200 -0.035 0.000 2.016 477 E HA 0.021 4.374 4.350 0.005 0.000 0.190 477 E C 2.390 178.974 176.600 -0.026 0.000 0.985 477 E CA 2.263 58.647 56.400 -0.027 0.000 0.802 477 E CB -1.385 28.300 29.700 -0.025 0.000 0.762 477 E HN 0.864 nan 8.360 nan 0.000 0.448 478 E N 0.555 120.737 120.200 -0.029 0.000 2.086 478 E HA -0.191 4.162 4.350 0.005 0.000 0.205 478 E C 1.736 178.320 176.600 -0.026 0.000 1.027 478 E CA 1.999 58.383 56.400 -0.027 0.000 0.830 478 E CB -1.979 27.702 29.700 -0.031 0.000 0.751 478 E HN 1.024 nan 8.360 nan 0.000 0.456 479 N N 0.000 118.681 118.700 -0.032 0.000 1.763 479 N HA 0.000 4.743 4.740 0.005 0.000 0.220 479 N CA 0.000 53.032 53.050 -0.031 0.000 0.885 479 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 479 N HN 0.000 nan 8.380 nan 0.000 0.667