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 2qfi_1_B DATA FIRST_RESID 5 DATA SEQUENCE YGRLVSRAAI AATAMASLLL LIKIFAWWYT GSVSILAALV DSLVDIGASL DATA SEQUENCE TNLLVVRYSL QPADDNHSFG HGKAESLAAL AQSMFISGSA LFLFLTGIQH DATA SEQUENCE LISPTPMTDP GVGVIVTIVA LICTIILVSF QRWVVRRTQS QAVRADMLHY DATA SEQUENCE QSDVMMNGAI LLALGLSWYG WHRADALFAL GIGIYILYSA LRMGYEAVQS DATA SEQUENCE LLDRALPDEE RQEIIDIVTS WPGVSGAHDL RTRQSGPTRF IQIHLEMEDS DATA SEQUENCE LPLVQAHMVA DQVEQAILRR FPGSDVIIHQ DPCSVV 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.756 175.900 -0.240 0.000 1.272 5 Y CA 0.000 58.044 58.100 -0.093 0.000 1.940 5 Y CB 0.000 38.419 38.460 -0.069 0.000 1.050 6 G N 0.589 108.773 108.800 -1.027 0.000 3.581 6 G HA2 0.162 4.122 3.960 0.000 0.000 0.248 6 G HA3 0.162 4.122 3.960 0.000 0.000 0.248 6 G C 1.030 175.592 174.900 -0.562 0.000 1.037 6 G CA 0.210 44.641 45.100 -1.115 0.000 0.902 6 G HN 0.180 nan 8.290 nan 0.000 0.512 7 R N 0.188 120.480 120.500 -0.347 0.000 2.162 7 R HA -0.143 4.198 4.340 0.000 0.000 0.245 7 R C 1.802 178.000 176.300 -0.169 0.000 1.129 7 R CA 2.142 58.136 56.100 -0.177 0.000 0.940 7 R CB -0.179 30.067 30.300 -0.089 0.000 0.875 7 R HN 0.339 nan 8.270 nan 0.000 0.437 8 L N -2.111 119.005 121.223 -0.179 0.000 2.777 8 L HA 0.180 4.520 4.340 0.000 0.000 0.172 8 L C 2.212 178.919 176.870 -0.272 0.000 1.179 8 L CA 1.002 55.733 54.840 -0.183 0.000 0.859 8 L CB -1.843 40.183 42.059 -0.054 0.000 1.269 8 L HN 0.185 nan 8.230 nan 0.000 0.511 9 V N 0.053 119.841 119.914 -0.210 0.000 2.439 9 V HA -0.182 3.938 4.120 0.000 0.000 0.253 9 V C 1.271 177.120 176.094 -0.409 0.000 1.074 9 V CA 1.875 64.070 62.300 -0.176 0.000 1.076 9 V CB 0.002 31.834 31.823 0.016 0.000 0.664 9 V HN 0.455 nan 8.190 nan 0.000 0.461 10 S N -1.798 113.469 115.700 -0.721 0.000 2.599 10 S HA 0.494 4.964 4.470 0.000 0.000 0.294 10 S C 0.590 174.792 174.600 -0.663 0.000 1.094 10 S CA -0.738 56.850 58.200 -1.019 0.000 0.931 10 S CB 1.718 63.940 63.200 -1.630 0.000 1.093 10 S HN 0.431 nan 8.310 nan 0.000 0.488 11 R N 1.365 121.590 120.500 -0.458 0.000 2.438 11 R HA -0.147 4.193 4.340 0.000 0.000 0.227 11 R C 2.053 178.191 176.300 -0.269 0.000 1.153 11 R CA 1.087 57.022 56.100 -0.274 0.000 1.059 11 R CB -0.751 29.464 30.300 -0.141 0.000 0.831 11 R HN 0.645 nan 8.270 nan 0.000 0.487 12 A N 0.771 123.347 122.820 -0.407 0.000 1.869 12 A HA -0.236 4.084 4.320 0.000 0.000 0.218 12 A C 2.148 179.621 177.584 -0.185 0.000 1.203 12 A CA 2.250 54.098 52.037 -0.314 0.000 0.638 12 A CB -0.474 18.233 19.000 -0.487 0.000 0.831 12 A HN 0.445 nan 8.150 nan 0.000 0.450 13 A N -2.003 120.701 122.820 -0.194 0.000 1.975 13 A HA 0.364 4.684 4.320 0.000 0.000 0.197 13 A C 1.852 179.364 177.584 -0.120 0.000 1.537 13 A CA 0.700 52.667 52.037 -0.118 0.000 0.972 13 A CB -0.625 18.324 19.000 -0.085 0.000 1.019 13 A HN 0.809 nan 8.150 nan 0.000 0.488 14 I N 1.005 121.471 120.570 -0.173 0.000 2.121 14 I HA -0.340 3.830 4.170 0.000 0.000 0.243 14 I C 2.123 178.114 176.117 -0.210 0.000 1.047 14 I CA 2.516 63.685 61.300 -0.218 0.000 1.308 14 I CB -0.066 37.736 38.000 -0.330 0.000 1.015 14 I HN 0.256 nan 8.210 nan 0.000 0.410 15 A N -0.220 122.483 122.820 -0.195 0.000 2.208 15 A HA 0.407 4.727 4.320 0.000 0.000 0.209 15 A C 2.273 179.792 177.584 -0.109 0.000 1.161 15 A CA 0.941 52.885 52.037 -0.155 0.000 0.782 15 A CB -0.924 17.993 19.000 -0.138 0.000 0.816 15 A HN 0.634 nan 8.150 nan 0.000 0.477 16 A N -1.081 121.683 122.820 -0.093 0.000 1.975 16 A HA 0.059 4.379 4.320 0.000 0.000 0.215 16 A C 2.216 179.778 177.584 -0.037 0.000 1.170 16 A CA 2.032 54.037 52.037 -0.053 0.000 0.656 16 A CB -0.576 18.400 19.000 -0.040 0.000 0.821 16 A HN 0.467 nan 8.150 nan 0.000 0.449 17 T N -1.410 113.120 114.554 -0.040 0.000 2.990 17 T HA 0.304 4.654 4.350 0.000 0.000 0.237 17 T C 1.948 176.641 174.700 -0.010 0.000 1.009 17 T CA 1.644 63.751 62.100 0.012 0.000 1.195 17 T CB -0.756 68.172 68.868 0.100 0.000 0.885 17 T HN 0.543 nan 8.240 nan 0.000 0.424 18 A N 2.265 124.998 122.820 -0.145 0.000 2.481 18 A HA -0.133 4.187 4.320 0.000 0.000 0.204 18 A C 2.092 179.591 177.584 -0.142 0.000 1.187 18 A CA 2.096 53.958 52.037 -0.292 0.000 0.928 18 A CB -1.424 17.227 19.000 -0.582 0.000 0.788 18 A HN 0.652 nan 8.150 nan 0.000 0.548 19 M N 0.303 119.805 119.600 -0.164 0.000 2.979 19 M HA 0.205 4.685 4.480 0.000 0.000 0.192 19 M C 0.494 176.765 176.300 -0.049 0.000 1.179 19 M CA 0.811 56.046 55.300 -0.109 0.000 1.165 19 M CB -0.556 31.991 32.600 -0.089 0.000 1.756 19 M HN 0.516 nan 8.290 nan 0.000 0.447 20 A N -0.799 122.002 122.820 -0.031 0.000 2.543 20 A HA 0.459 4.779 4.320 0.000 0.000 0.279 20 A C 0.782 178.378 177.584 0.021 0.000 0.917 20 A CA 0.212 52.248 52.037 -0.002 0.000 1.036 20 A CB 0.089 19.086 19.000 -0.005 0.000 1.227 20 A HN 0.643 nan 8.150 nan 0.000 0.503 21 S N -1.794 113.923 115.700 0.029 0.000 4.644 21 S HA -0.104 4.366 4.470 0.000 0.000 0.044 21 S C 0.905 175.557 174.600 0.087 0.000 0.859 21 S CA 0.317 58.551 58.200 0.058 0.000 0.954 21 S CB -1.785 61.459 63.200 0.074 0.000 0.400 21 S HN 0.817 nan 8.310 nan 0.000 0.800 22 L N 1.787 123.048 121.223 0.064 0.000 2.217 22 L HA 0.300 4.640 4.340 0.000 0.000 0.211 22 L C 1.449 178.296 176.870 -0.039 0.000 1.107 22 L CA 1.715 56.577 54.840 0.038 0.000 0.783 22 L CB -0.555 41.451 42.059 -0.088 0.000 0.919 22 L HN 0.581 nan 8.230 nan 0.000 0.442 23 L N -1.088 120.113 121.223 -0.037 0.000 2.470 23 L HA -0.027 4.313 4.340 0.000 0.000 0.219 23 L C 2.219 179.110 176.870 0.036 0.000 1.071 23 L CA -0.113 54.718 54.840 -0.016 0.000 0.850 23 L CB 0.008 42.056 42.059 -0.018 0.000 1.040 23 L HN 0.170 nan 8.230 nan 0.000 0.475 24 L N -0.222 121.025 121.223 0.040 0.000 2.353 24 L HA -0.155 4.185 4.340 0.000 0.000 0.220 24 L C 1.825 178.734 176.870 0.064 0.000 1.133 24 L CA 1.485 56.357 54.840 0.054 0.000 0.798 24 L CB -0.258 41.827 42.059 0.044 0.000 0.922 24 L HN 0.237 nan 8.230 nan 0.000 0.445 25 L N -2.254 119.006 121.223 0.060 0.000 3.031 25 L HA 0.318 4.658 4.340 0.000 0.000 0.167 25 L C 0.691 177.607 176.870 0.076 0.000 1.203 25 L CA 0.213 55.092 54.840 0.064 0.000 0.857 25 L CB 0.144 42.229 42.059 0.043 0.000 1.368 25 L HN -0.252 nan 8.230 nan 0.000 0.534 26 I N 3.236 123.836 120.570 0.050 0.000 2.494 26 I HA 0.033 4.203 4.170 0.000 0.000 0.289 26 I C 0.088 176.231 176.117 0.044 0.000 1.106 26 I CA 0.095 61.420 61.300 0.041 0.000 1.369 26 I CB 0.151 38.160 38.000 0.015 0.000 1.410 26 I HN 0.436 nan 8.210 nan 0.000 0.523 27 K N 4.429 124.873 120.400 0.073 0.000 3.125 27 K HA -0.220 4.100 4.320 0.000 0.000 0.268 27 K C 0.341 177.036 176.600 0.157 0.000 1.078 27 K CA 0.434 56.773 56.287 0.087 0.000 0.775 27 K CB -1.724 30.785 32.500 0.015 0.000 1.253 27 K HN 0.615 nan 8.250 nan 0.000 0.486 28 I N -1.131 119.560 120.570 0.201 0.000 2.852 28 I HA 0.226 4.396 4.170 0.000 0.000 0.264 28 I C 0.094 176.503 176.117 0.485 0.000 1.179 28 I CA 0.903 62.359 61.300 0.260 0.000 1.480 28 I CB 0.322 38.429 38.000 0.177 0.000 1.111 28 I HN 0.251 nan 8.210 nan 0.000 0.441 29 F N -1.238 118.867 119.950 0.260 0.000 2.746 29 F HA 0.555 5.082 4.527 0.000 0.000 0.311 29 F C -0.190 175.804 175.800 0.323 0.000 1.135 29 F CA -0.293 57.940 58.000 0.389 0.000 0.954 29 F CB 1.242 40.305 39.000 0.105 0.000 1.276 29 F HN -0.284 nan 8.300 nan 0.000 0.440 30 A N 3.060 126.002 122.820 0.203 0.000 2.500 30 A HA 0.365 4.685 4.320 0.000 0.000 0.210 30 A C -1.587 176.053 177.584 0.093 0.000 1.342 30 A CA 0.127 52.233 52.037 0.116 0.000 1.079 30 A CB -0.602 18.446 19.000 0.079 0.000 1.112 30 A HN 1.047 nan 8.150 nan 0.000 0.470 31 W N -1.788 119.096 121.300 -0.694 0.000 3.439 31 W HA 0.639 5.299 4.660 0.000 0.000 0.323 31 W C -1.350 175.079 176.519 -0.150 0.000 1.174 31 W CA -1.281 55.906 57.345 -0.264 0.000 1.224 31 W CB 0.479 29.960 29.460 0.035 0.000 1.348 31 W HN 0.360 nan 8.180 nan 0.000 0.498 32 W N 4.387 125.636 121.300 -0.085 0.000 1.683 32 W HA 0.508 5.168 4.660 0.000 0.000 0.295 32 W C -1.108 175.338 176.519 -0.122 0.000 0.865 32 W CA -2.384 54.891 57.345 -0.117 0.000 2.079 32 W CB -1.842 27.614 29.460 -0.007 0.000 2.263 32 W HN 0.538 nan 8.180 nan 0.000 0.427 33 Y N 1.424 121.874 120.300 0.250 0.000 2.976 33 Y HA 0.143 4.693 4.550 0.000 0.000 0.214 33 Y C 1.685 177.656 175.900 0.118 0.000 0.927 33 Y CA 0.967 59.193 58.100 0.210 0.000 1.000 33 Y CB -0.825 37.778 38.460 0.238 0.000 1.069 33 Y HN -0.217 nan 8.280 nan 0.000 0.462 34 T N 1.529 116.272 114.554 0.315 0.000 3.586 34 T HA 0.273 4.623 4.350 0.000 0.000 0.225 34 T C 0.510 175.279 174.700 0.115 0.000 0.965 34 T CA 0.803 63.009 62.100 0.177 0.000 1.382 34 T CB -1.133 67.828 68.868 0.155 0.000 1.123 34 T HN 0.817 nan 8.240 nan 0.000 0.743 35 G N 0.982 109.826 108.800 0.073 0.000 4.302 35 G HA2 0.180 4.140 3.960 0.000 0.000 0.137 35 G HA3 0.180 4.140 3.960 0.000 0.000 0.137 35 G C -0.097 174.798 174.900 -0.008 0.000 1.147 35 G CA -0.308 44.814 45.100 0.036 0.000 1.041 35 G HN 0.519 nan 8.290 nan 0.000 0.344 36 S N 0.734 116.408 115.700 -0.044 0.000 2.456 36 S HA 0.553 5.023 4.470 0.000 0.000 0.316 36 S C 0.021 174.516 174.600 -0.176 0.000 1.089 36 S CA 0.278 58.403 58.200 -0.126 0.000 1.101 36 S CB 0.826 63.911 63.200 -0.191 0.000 0.995 36 S HN 1.537 nan 8.310 nan 0.000 0.468 37 V N 4.539 124.366 119.914 -0.144 0.000 4.660 37 V HA -0.155 3.965 4.120 0.000 0.000 0.398 37 V C 0.672 176.751 176.094 -0.025 0.000 0.675 37 V CA 0.751 62.982 62.300 -0.115 0.000 1.614 37 V CB -2.202 29.501 31.823 -0.199 0.000 1.958 37 V HN 0.881 nan 8.190 nan 0.000 0.477 38 S N 3.857 119.565 115.700 0.013 0.000 2.767 38 S HA 0.363 4.833 4.470 0.000 0.000 0.253 38 S C 0.652 175.311 174.600 0.099 0.000 1.082 38 S CA -0.043 58.194 58.200 0.062 0.000 1.148 38 S CB -0.525 62.699 63.200 0.041 0.000 0.808 38 S HN 0.808 nan 8.310 nan 0.000 0.466 39 I N -1.004 119.650 120.570 0.140 0.000 2.575 39 I HA 0.345 4.515 4.170 0.000 0.000 0.285 39 I C 0.090 176.347 176.117 0.234 0.000 1.085 39 I CA -0.717 60.689 61.300 0.177 0.000 1.403 39 I CB 0.437 38.551 38.000 0.190 0.000 1.409 39 I HN -0.032 nan 8.210 nan 0.000 0.557 40 L N 5.785 127.095 121.223 0.144 0.000 2.453 40 L HA 0.470 4.810 4.340 0.000 0.000 0.272 40 L C 0.305 177.195 176.870 0.034 0.000 1.182 40 L CA 0.142 55.038 54.840 0.094 0.000 0.858 40 L CB 0.922 43.015 42.059 0.056 0.000 1.120 40 L HN 0.937 nan 8.230 nan 0.000 0.474 41 A N 3.053 125.869 122.820 -0.007 0.000 2.509 41 A HA 0.619 4.939 4.320 0.000 0.000 0.282 41 A C 0.122 177.672 177.584 -0.056 0.000 1.054 41 A CA -0.016 51.943 52.037 -0.130 0.000 0.820 41 A CB 1.298 20.042 19.000 -0.426 0.000 1.333 41 A HN 0.792 nan 8.150 nan 0.000 0.409 42 A N 2.006 124.791 122.820 -0.057 0.000 2.195 42 A HA 0.412 4.732 4.320 0.000 0.000 0.210 42 A C 0.618 178.169 177.584 -0.054 0.000 1.165 42 A CA 0.350 52.369 52.037 -0.030 0.000 0.806 42 A CB -0.126 18.861 19.000 -0.022 0.000 0.847 42 A HN 1.015 nan 8.150 nan 0.000 0.482 43 L N 1.231 122.389 121.223 -0.108 0.000 2.342 43 L HA 0.302 4.642 4.340 0.000 0.000 0.285 43 L C -0.282 176.471 176.870 -0.195 0.000 1.095 43 L CA 0.423 55.177 54.840 -0.144 0.000 0.843 43 L CB 1.065 43.019 42.059 -0.174 0.000 1.201 43 L HN -0.007 nan 8.230 nan 0.000 0.445 44 V N 3.815 123.653 119.914 -0.126 0.000 2.699 44 V HA 0.122 4.242 4.120 0.000 0.000 0.311 44 V C 0.369 176.400 176.094 -0.107 0.000 1.160 44 V CA -0.480 61.737 62.300 -0.137 0.000 1.313 44 V CB 0.513 32.360 31.823 0.040 0.000 1.553 44 V HN 0.740 nan 8.190 nan 0.000 0.630 45 D N 0.176 120.493 120.400 -0.138 0.000 2.948 45 D HA 0.044 4.684 4.640 0.000 0.000 0.241 45 D C 1.182 177.397 176.300 -0.141 0.000 1.198 45 D CA 0.777 54.721 54.000 -0.094 0.000 0.926 45 D CB 0.405 41.162 40.800 -0.071 0.000 1.151 45 D HN 0.325 nan 8.370 nan 0.000 0.441 46 S N -0.578 115.012 115.700 -0.183 0.000 3.148 46 S HA 0.062 4.532 4.470 0.000 0.000 0.246 46 S C 1.212 175.800 174.600 -0.021 0.000 1.041 46 S CA -0.252 57.796 58.200 -0.254 0.000 0.813 46 S CB -0.274 62.452 63.200 -0.789 0.000 0.813 46 S HN 0.333 nan 8.310 nan 0.000 0.546 47 L N 2.270 123.537 121.223 0.073 0.000 2.201 47 L HA 0.176 4.516 4.340 0.000 0.000 0.212 47 L C 1.878 178.795 176.870 0.079 0.000 1.105 47 L CA 1.513 56.431 54.840 0.130 0.000 0.775 47 L CB -0.458 41.702 42.059 0.168 0.000 0.913 47 L HN 0.225 nan 8.230 nan 0.000 0.440 48 V N -0.472 119.469 119.914 0.045 0.000 2.453 48 V HA -0.174 3.946 4.120 0.000 0.000 0.247 48 V C 1.957 178.082 176.094 0.051 0.000 1.048 48 V CA 1.718 64.044 62.300 0.044 0.000 1.049 48 V CB -0.547 31.292 31.823 0.027 0.000 0.672 48 V HN 0.423 nan 8.190 nan 0.000 0.457 49 D N -0.535 119.885 120.400 0.033 0.000 2.348 49 D HA -0.043 4.597 4.640 0.000 0.000 0.216 49 D C 1.782 178.129 176.300 0.078 0.000 0.970 49 D CA 0.651 54.680 54.000 0.048 0.000 0.889 49 D CB 0.169 41.004 40.800 0.058 0.000 0.912 49 D HN 0.340 nan 8.370 nan 0.000 0.524 50 I N 0.455 121.072 120.570 0.079 0.000 2.406 50 I HA -0.048 4.122 4.170 0.000 0.000 0.249 50 I C 2.361 178.525 176.117 0.078 0.000 1.122 50 I CA 0.738 62.093 61.300 0.091 0.000 1.431 50 I CB -0.375 37.694 38.000 0.114 0.000 1.087 50 I HN -0.034 nan 8.210 nan 0.000 0.424 51 G N 0.076 108.919 108.800 0.072 0.000 2.476 51 G HA2 -0.322 3.638 3.960 0.000 0.000 0.218 51 G HA3 -0.322 3.638 3.960 0.000 0.000 0.218 51 G C 1.820 176.759 174.900 0.065 0.000 1.164 51 G CA 0.838 45.977 45.100 0.065 0.000 0.768 51 G HN 0.515 nan 8.290 nan 0.000 0.560 52 A N 0.080 122.942 122.820 0.070 0.000 2.042 52 A HA -0.062 4.258 4.320 0.000 0.000 0.222 52 A C 2.563 180.188 177.584 0.068 0.000 1.167 52 A CA 2.494 54.573 52.037 0.071 0.000 0.649 52 A CB -0.582 18.452 19.000 0.056 0.000 0.809 52 A HN 0.450 nan 8.150 nan 0.000 0.457 53 S N -1.141 114.596 115.700 0.063 0.000 2.303 53 S HA 0.015 4.485 4.470 0.000 0.000 0.207 53 S C 1.787 176.409 174.600 0.038 0.000 1.025 53 S CA 0.957 59.183 58.200 0.043 0.000 0.953 53 S CB -0.486 62.742 63.200 0.046 0.000 0.932 53 S HN 0.308 nan 8.310 nan 0.000 0.472 54 L N 1.918 123.166 121.223 0.043 0.000 2.010 54 L HA -0.178 4.162 4.340 0.000 0.000 0.219 54 L C 2.580 179.470 176.870 0.034 0.000 1.077 54 L CA 2.272 57.134 54.840 0.037 0.000 0.773 54 L CB -1.595 40.487 42.059 0.040 0.000 0.892 54 L HN 0.387 nan 8.230 nan 0.000 0.436 55 T N -0.638 113.940 114.554 0.040 0.000 2.364 55 T HA -0.346 4.004 4.350 0.000 0.000 0.234 55 T C 1.690 176.413 174.700 0.039 0.000 1.421 55 T CA 2.123 64.248 62.100 0.042 0.000 1.176 55 T CB -0.614 68.284 68.868 0.051 0.000 0.859 55 T HN 0.308 nan 8.240 nan 0.000 0.407 56 N N 0.976 119.698 118.700 0.036 0.000 2.036 56 N HA -0.086 4.654 4.740 0.000 0.000 0.195 56 N C 1.811 177.333 175.510 0.020 0.000 1.037 56 N CA 1.367 54.433 53.050 0.026 0.000 0.855 56 N CB -0.719 37.780 38.487 0.020 0.000 1.033 56 N HN 0.412 nan 8.380 nan 0.000 0.423 57 L N 0.298 121.532 121.223 0.018 0.000 1.976 57 L HA -0.228 4.112 4.340 0.000 0.000 0.223 57 L C 2.035 178.919 176.870 0.023 0.000 1.081 57 L CA 1.687 56.537 54.840 0.015 0.000 0.784 57 L CB -0.549 41.521 42.059 0.017 0.000 0.896 57 L HN 0.236 nan 8.230 nan 0.000 0.438 58 L N -1.325 119.914 121.223 0.027 0.000 2.093 58 L HA -0.173 4.167 4.340 0.000 0.000 0.208 58 L C 2.381 179.286 176.870 0.058 0.000 1.085 58 L CA 0.946 55.803 54.840 0.028 0.000 0.755 58 L CB -0.328 41.739 42.059 0.013 0.000 0.904 58 L HN 0.178 nan 8.230 nan 0.000 0.435 59 V N -0.265 119.688 119.914 0.065 0.000 2.332 59 V HA -0.267 3.853 4.120 0.000 0.000 0.248 59 V C 2.447 178.588 176.094 0.078 0.000 1.055 59 V CA 1.950 64.308 62.300 0.096 0.000 1.038 59 V CB -0.543 31.318 31.823 0.063 0.000 0.651 59 V HN 0.481 nan 8.190 nan 0.000 0.450 60 V N -1.455 118.483 119.914 0.040 0.000 2.548 60 V HA -0.043 4.077 4.120 0.000 0.000 0.249 60 V C 2.045 178.163 176.094 0.040 0.000 1.055 60 V CA 1.251 63.561 62.300 0.018 0.000 1.065 60 V CB -0.956 30.863 31.823 -0.006 0.000 0.681 60 V HN 0.379 nan 8.190 nan 0.000 0.462 61 R N -0.866 119.667 120.500 0.056 0.000 2.500 61 R HA 0.061 4.401 4.340 0.000 0.000 0.212 61 R C 0.984 177.371 176.300 0.145 0.000 1.330 61 R CA 1.194 57.337 56.100 0.071 0.000 1.262 61 R CB -0.528 29.799 30.300 0.045 0.000 0.998 61 R HN 0.875 nan 8.270 nan 0.000 0.484 62 Y N -3.114 117.155 120.300 -0.052 0.000 2.633 62 Y HA 0.056 4.606 4.550 0.000 0.000 0.298 62 Y C 0.827 176.636 175.900 -0.151 0.000 0.951 62 Y CA -0.199 57.824 58.100 -0.127 0.000 1.079 62 Y CB 0.554 38.914 38.460 -0.167 0.000 1.430 62 Y HN -0.077 nan 8.280 nan 0.000 0.590 63 S N 2.128 117.776 115.700 -0.086 0.000 2.881 63 S HA 0.152 4.622 4.470 0.000 0.000 0.228 63 S C -0.263 174.336 174.600 -0.002 0.000 0.965 63 S CA 0.690 58.827 58.200 -0.105 0.000 0.998 63 S CB -0.333 62.834 63.200 -0.056 0.000 0.795 63 S HN 0.284 nan 8.310 nan 0.000 0.518 64 L N 1.356 122.620 121.223 0.068 0.000 2.348 64 L HA 0.426 4.766 4.340 0.000 0.000 0.263 64 L C -0.685 176.274 176.870 0.149 0.000 1.434 64 L CA 0.388 55.285 54.840 0.095 0.000 0.801 64 L CB 0.204 42.300 42.059 0.061 0.000 0.954 64 L HN 0.123 nan 8.230 nan 0.000 0.521 65 Q N 0.289 120.190 119.800 0.168 0.000 2.782 65 Q HA 0.496 4.836 4.340 0.000 0.000 0.308 65 Q C -1.838 174.127 176.000 -0.058 0.000 0.883 65 Q CA -0.801 55.065 55.803 0.105 0.000 0.755 65 Q CB 1.498 30.365 28.738 0.215 0.000 1.454 65 Q HN 0.010 nan 8.270 nan 0.000 0.452 66 P HA -0.002 nan 4.420 nan 0.000 0.218 66 P C -0.383 176.660 177.300 -0.428 0.000 1.149 66 P CA 1.800 64.780 63.100 -0.200 0.000 0.817 66 P CB 0.405 32.041 31.700 -0.106 0.000 0.785 67 A N -1.092 121.464 122.820 -0.440 0.000 2.341 67 A HA 0.162 4.482 4.320 0.000 0.000 0.285 67 A C -1.514 176.087 177.584 0.029 0.000 1.005 67 A CA -0.464 51.182 52.037 -0.653 0.000 0.546 67 A CB -0.881 17.763 19.000 -0.595 0.000 1.546 67 A HN -0.098 nan 8.150 nan 0.000 0.670 68 D N 1.474 121.987 120.400 0.188 0.000 3.057 68 D HA 0.266 4.906 4.640 0.000 0.000 0.246 68 D C 0.583 176.938 176.300 0.091 0.000 1.238 68 D CA 0.087 54.199 54.000 0.186 0.000 0.949 68 D CB 0.006 40.959 40.800 0.255 0.000 1.086 68 D HN 0.412 nan 8.370 nan 0.000 0.487 69 D N 0.797 121.193 120.400 -0.006 0.000 3.111 69 D HA -0.279 4.361 4.640 0.000 0.000 0.190 69 D C 1.449 177.735 176.300 -0.022 0.000 1.141 69 D CA 1.224 55.183 54.000 -0.068 0.000 0.888 69 D CB 0.172 40.941 40.800 -0.051 0.000 0.905 69 D HN 0.480 nan 8.370 nan 0.000 0.497 70 N N -0.235 118.447 118.700 -0.030 0.000 2.022 70 N HA -0.156 4.584 4.740 0.000 0.000 0.194 70 N C 1.803 177.245 175.510 -0.112 0.000 1.057 70 N CA 1.326 54.305 53.050 -0.118 0.000 0.849 70 N CB -0.708 37.637 38.487 -0.236 0.000 1.044 70 N HN 0.454 nan 8.380 nan 0.000 0.424 71 H N 0.997 120.116 119.070 0.082 0.000 2.281 71 H HA 0.168 4.724 4.556 0.000 0.000 0.310 71 H C 0.630 176.039 175.328 0.135 0.000 1.052 71 H CA 0.590 56.699 56.048 0.100 0.000 1.331 71 H CB -0.372 29.443 29.762 0.089 0.000 1.419 71 H HN 0.026 nan 8.280 nan 0.000 0.518 72 S N 2.335 118.213 115.700 0.296 0.000 2.560 72 S HA -0.055 4.415 4.470 0.000 0.000 0.323 72 S C 0.978 175.589 174.600 0.018 0.000 1.191 72 S CA -0.117 58.226 58.200 0.239 0.000 1.231 72 S CB -0.627 62.861 63.200 0.480 0.000 1.224 72 S HN 0.381 nan 8.310 nan 0.000 0.545 73 F N 2.361 122.323 119.950 0.019 0.000 2.216 73 F HA 0.231 4.759 4.527 0.001 0.000 0.300 73 F C 0.963 176.699 175.800 -0.107 0.000 1.085 73 F CA 0.831 58.807 58.000 -0.039 0.000 1.326 73 F CB -0.100 38.885 39.000 -0.025 0.000 1.027 73 F HN 0.523 nan 8.300 nan 0.000 0.497 74 G N 0.954 108.405 108.800 -2.249 0.000 2.509 74 G HA2 0.319 4.279 3.960 0.000 0.000 0.216 74 G HA3 0.319 4.279 3.960 0.000 0.000 0.216 74 G C -1.610 172.463 174.900 -1.378 0.000 3.092 74 G CA -0.360 43.403 45.100 -2.228 0.000 0.700 74 G HN 0.734 nan 8.290 nan 0.000 0.451 75 H N -0.145 118.592 119.070 -0.555 0.000 2.771 75 H HA 0.904 5.460 4.556 0.000 0.000 0.344 75 H C 1.027 176.205 175.328 -0.249 0.000 1.260 75 H CA -1.242 54.614 56.048 -0.321 0.000 1.276 75 H CB 1.886 31.433 29.762 -0.358 0.000 1.881 75 H HN 1.314 nan 8.280 nan 0.000 0.615 76 G N -0.690 108.089 108.800 -0.034 0.000 3.246 76 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 76 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 76 G C 1.280 176.135 174.900 -0.074 0.000 0.978 76 G CA 0.052 45.101 45.100 -0.086 0.000 0.825 76 G HN 0.432 nan 8.290 nan 0.000 0.546 77 K N 1.110 121.489 120.400 -0.035 0.000 2.108 77 K HA -0.348 3.972 4.320 0.000 0.000 0.219 77 K C 2.741 179.302 176.600 -0.065 0.000 1.054 77 K CA 2.592 58.862 56.287 -0.028 0.000 0.945 77 K CB -0.988 31.514 32.500 0.002 0.000 0.728 77 K HN 1.150 nan 8.250 nan 0.000 0.462 78 A N 1.511 124.250 122.820 -0.135 0.000 1.698 78 A HA -0.414 3.906 4.320 0.000 0.000 0.304 78 A C 2.052 179.587 177.584 -0.082 0.000 3.354 78 A CA 3.542 55.477 52.037 -0.169 0.000 0.884 78 A CB -1.254 17.532 19.000 -0.357 0.000 0.798 78 A HN 0.752 nan 8.150 nan 0.000 0.543 79 E N -1.180 118.976 120.200 -0.072 0.000 2.001 79 E HA -0.151 4.199 4.350 0.000 0.000 0.195 79 E C 2.062 178.644 176.600 -0.031 0.000 1.002 79 E CA 1.442 57.818 56.400 -0.040 0.000 0.819 79 E CB -0.795 28.886 29.700 -0.033 0.000 0.769 79 E HN 0.491 nan 8.360 nan 0.000 0.454 80 S N 1.745 117.429 115.700 -0.027 0.000 2.408 80 S HA -0.268 4.202 4.470 0.000 0.000 0.241 80 S C 1.965 176.543 174.600 -0.036 0.000 1.080 80 S CA 1.793 59.977 58.200 -0.026 0.000 1.109 80 S CB -0.753 62.436 63.200 -0.018 0.000 0.966 80 S HN 0.403 nan 8.310 nan 0.000 0.449 81 L N 1.698 122.902 121.223 -0.032 0.000 1.951 81 L HA -0.127 4.213 4.340 0.000 0.000 0.222 81 L C 1.533 178.392 176.870 -0.018 0.000 1.078 81 L CA 1.947 56.773 54.840 -0.024 0.000 0.778 81 L CB -0.683 41.368 42.059 -0.014 0.000 0.893 81 L HN 0.295 nan 8.230 nan 0.000 0.436 82 A N -1.104 121.710 122.820 -0.009 0.000 3.110 82 A HA 0.410 4.730 4.320 0.000 0.000 0.265 82 A C 0.854 178.431 177.584 -0.011 0.000 1.962 82 A CA 0.897 52.936 52.037 0.003 0.000 1.493 82 A CB -1.046 17.962 19.000 0.013 0.000 0.941 82 A HN 0.771 nan 8.150 nan 0.000 0.610 83 A N -0.123 122.676 122.820 -0.035 0.000 1.429 83 A HA 0.173 4.493 4.320 0.000 0.000 0.212 83 A C 1.350 178.868 177.584 -0.111 0.000 1.863 83 A CA 0.564 52.566 52.037 -0.058 0.000 1.494 83 A CB -0.749 18.219 19.000 -0.053 0.000 1.413 83 A HN 0.825 nan 8.150 nan 0.000 0.338 84 L N 0.774 121.923 121.223 -0.123 0.000 2.089 84 L HA -0.164 4.176 4.340 0.000 0.000 0.213 84 L C 2.466 179.150 176.870 -0.311 0.000 1.079 84 L CA 2.419 57.129 54.840 -0.217 0.000 0.758 84 L CB -0.206 41.756 42.059 -0.162 0.000 0.891 84 L HN 0.543 nan 8.230 nan 0.000 0.433 85 A N -0.766 121.977 122.820 -0.127 0.000 1.824 85 A HA -0.188 4.132 4.320 0.000 0.000 0.215 85 A C 1.933 179.492 177.584 -0.042 0.000 1.244 85 A CA 1.229 53.258 52.037 -0.015 0.000 0.604 85 A CB -0.889 18.178 19.000 0.113 0.000 0.900 85 A HN 0.572 nan 8.150 nan 0.000 0.455 86 Q N 1.268 121.069 119.800 0.003 0.000 2.293 86 Q HA -0.300 4.040 4.340 0.000 0.000 0.218 86 Q C 1.959 177.910 176.000 -0.082 0.000 1.015 86 Q CA 2.311 58.121 55.803 0.012 0.000 0.941 86 Q CB -1.771 26.987 28.738 0.033 0.000 0.979 86 Q HN 0.776 nan 8.270 nan 0.000 0.416 87 S N 0.472 116.058 115.700 -0.190 0.000 2.215 87 S HA 0.016 4.486 4.470 0.000 0.000 0.153 87 S C 1.873 176.318 174.600 -0.259 0.000 1.352 87 S CA 0.493 58.515 58.200 -0.297 0.000 2.310 87 S CB -0.586 62.426 63.200 -0.313 0.000 0.348 87 S HN 0.208 nan 8.310 nan 0.000 0.354 88 M N 0.994 120.401 119.600 -0.322 0.000 2.907 88 M HA -0.203 4.277 4.480 0.000 0.000 0.263 88 M C 0.195 176.457 176.300 -0.062 0.000 1.036 88 M CA 2.023 57.160 55.300 -0.272 0.000 1.047 88 M CB -1.083 31.174 32.600 -0.571 0.000 1.284 88 M HN 0.470 nan 8.290 nan 0.000 0.500 89 F N -0.676 119.279 119.950 0.008 0.000 2.377 89 F HA 0.341 4.868 4.527 -0.000 0.000 0.328 89 F C 1.287 177.098 175.800 0.017 0.000 1.094 89 F CA -1.091 56.922 58.000 0.022 0.000 1.093 89 F CB 0.422 39.430 39.000 0.014 0.000 1.214 89 F HN 0.173 nan 8.300 nan 0.000 0.518 90 I N -0.856 119.840 120.570 0.209 0.000 5.405 90 I HA -0.360 3.810 4.170 0.000 0.000 0.184 90 I C 0.130 176.278 176.117 0.052 0.000 1.786 90 I CA 0.838 62.209 61.300 0.118 0.000 1.490 90 I CB -1.929 36.148 38.000 0.129 0.000 3.212 90 I HN 0.676 nan 8.210 nan 0.000 0.244 91 S N -0.706 115.025 115.700 0.052 0.000 2.655 91 S HA 0.608 5.078 4.470 0.000 0.000 0.266 91 S C 0.555 175.225 174.600 0.116 0.000 1.149 91 S CA 0.581 58.814 58.200 0.055 0.000 0.818 91 S CB 1.386 64.572 63.200 -0.023 0.000 1.130 91 S HN 1.533 nan 8.310 nan 0.000 0.476 92 G N 0.795 109.775 108.800 0.300 0.000 2.402 92 G HA2 -0.209 3.751 3.960 0.000 0.000 0.300 92 G HA3 -0.209 3.751 3.960 0.000 0.000 0.300 92 G C 0.573 175.569 174.900 0.161 0.000 0.987 92 G CA 1.568 46.800 45.100 0.221 0.000 0.881 92 G HN 1.940 nan 8.290 nan 0.000 0.512 93 S N -4.475 111.318 115.700 0.154 0.000 1.491 93 S HA 0.299 4.769 4.470 0.000 0.000 0.162 93 S C 1.878 176.567 174.600 0.147 0.000 0.631 93 S CA 1.104 59.456 58.200 0.253 0.000 1.580 93 S CB -0.854 62.515 63.200 0.282 0.000 0.891 93 S HN 1.691 nan 8.310 nan 0.000 0.324 94 A N 2.341 125.189 122.820 0.046 0.000 2.216 94 A HA 0.325 4.645 4.320 0.000 0.000 0.214 94 A C 2.089 179.534 177.584 -0.231 0.000 1.160 94 A CA 1.318 53.317 52.037 -0.063 0.000 0.725 94 A CB -0.914 18.026 19.000 -0.099 0.000 0.784 94 A HN 1.098 nan 8.150 nan 0.000 0.472 95 L N -3.915 117.108 121.223 -0.333 0.000 2.083 95 L HA 0.056 4.396 4.340 0.000 0.000 0.209 95 L C 1.841 178.497 176.870 -0.356 0.000 1.083 95 L CA 1.855 56.335 54.840 -0.600 0.000 0.752 95 L CB -0.921 40.776 42.059 -0.603 0.000 0.899 95 L HN 0.118 nan 8.230 nan 0.000 0.433 96 F N -0.265 119.643 119.950 -0.071 0.000 2.661 96 F HA 0.127 4.654 4.527 0.000 0.000 0.298 96 F C 1.531 177.314 175.800 -0.029 0.000 1.137 96 F CA 0.298 58.295 58.000 -0.006 0.000 1.454 96 F CB -0.304 38.704 39.000 0.013 0.000 1.103 96 F HN 0.088 nan 8.300 nan 0.000 0.577 97 L N -0.660 120.586 121.223 0.038 0.000 2.718 97 L HA 0.101 4.441 4.340 0.000 0.000 0.242 97 L C -0.853 175.920 176.870 -0.161 0.000 1.203 97 L CA 0.881 55.636 54.840 -0.142 0.000 1.011 97 L CB -1.039 40.920 42.059 -0.167 0.000 1.250 97 L HN -0.023 nan 8.230 nan 0.000 0.437 98 F N -1.079 118.840 119.950 -0.051 0.000 3.572 98 F HA 0.013 4.540 4.527 0.000 0.000 0.375 98 F C 0.461 176.244 175.800 -0.027 0.000 1.152 98 F CA -0.482 57.508 58.000 -0.017 0.000 1.445 98 F CB 0.870 39.858 39.000 -0.020 0.000 1.917 98 F HN -0.288 nan 8.300 nan 0.000 0.797 99 L N 1.635 123.095 121.223 0.395 0.000 2.068 99 L HA 0.072 4.412 4.340 0.000 0.000 0.204 99 L C 0.618 177.629 176.870 0.236 0.000 1.076 99 L CA 2.251 57.240 54.840 0.249 0.000 0.753 99 L CB 0.081 42.410 42.059 0.450 0.000 0.910 99 L HN 0.749 nan 8.230 nan 0.000 0.439 100 T N -2.383 112.229 114.554 0.096 0.000 3.520 100 T HA 0.333 4.683 4.350 0.000 0.000 0.153 100 T C 0.821 175.104 174.700 -0.696 0.000 0.781 100 T CA 0.485 62.461 62.100 -0.207 0.000 0.867 100 T CB -0.368 68.411 68.868 -0.149 0.000 1.024 100 T HN 0.371 nan 8.240 nan 0.000 0.273 101 G N 2.508 111.144 108.800 -0.273 0.000 2.672 101 G HA2 -0.328 3.632 3.960 0.000 0.000 0.332 101 G HA3 -0.328 3.632 3.960 0.000 0.000 0.332 101 G C 0.379 175.122 174.900 -0.262 0.000 1.213 101 G CA 0.450 45.474 45.100 -0.127 0.000 0.980 101 G HN 0.818 nan 8.290 nan 0.000 0.548 102 I N 2.648 123.061 120.570 -0.262 0.000 3.546 102 I HA -0.025 4.146 4.170 0.000 0.000 0.306 102 I C 1.506 177.467 176.117 -0.259 0.000 1.166 102 I CA 1.690 62.911 61.300 -0.133 0.000 1.889 102 I CB -0.069 37.974 38.000 0.071 0.000 1.650 102 I HN 0.665 nan 8.210 nan 0.000 0.901 103 Q N 2.425 122.078 119.800 -0.244 0.000 2.398 103 Q HA 0.008 4.348 4.340 0.000 0.000 0.238 103 Q C 1.205 177.012 176.000 -0.321 0.000 0.761 103 Q CA -0.169 55.420 55.803 -0.355 0.000 0.960 103 Q CB 0.558 28.937 28.738 -0.598 0.000 1.288 103 Q HN 0.680 nan 8.270 nan 0.000 0.503 104 H N -0.224 118.841 119.070 -0.007 0.000 2.367 104 H HA 0.264 4.820 4.556 0.000 0.000 0.304 104 H C 0.776 176.106 175.328 0.002 0.000 1.023 104 H CA 0.107 56.169 56.048 0.023 0.000 1.342 104 H CB 0.357 30.124 29.762 0.008 0.000 1.486 104 H HN 0.118 nan 8.280 nan 0.000 0.596 105 L N 1.848 123.140 121.223 0.116 0.000 2.473 105 L HA -0.002 4.338 4.340 0.000 0.000 0.265 105 L C 0.611 177.484 176.870 0.005 0.000 1.243 105 L CA -0.044 54.828 54.840 0.052 0.000 0.822 105 L CB 0.556 42.642 42.059 0.046 0.000 1.101 105 L HN 0.150 nan 8.230 nan 0.000 0.507 106 I N 1.420 121.984 120.570 -0.009 0.000 2.906 106 I HA -0.131 4.039 4.170 0.000 0.000 0.312 106 I C 0.885 176.985 176.117 -0.028 0.000 1.169 106 I CA 0.502 61.781 61.300 -0.036 0.000 2.267 106 I CB -0.620 37.361 38.000 -0.032 0.000 1.624 106 I HN 0.538 nan 8.210 nan 0.000 1.067 107 S N 3.976 119.653 115.700 -0.039 0.000 3.952 107 S HA 0.235 4.705 4.470 0.000 0.000 0.211 107 S C -1.314 173.262 174.600 -0.040 0.000 1.098 107 S CA 0.111 58.300 58.200 -0.019 0.000 0.954 107 S CB -0.098 63.107 63.200 0.009 0.000 1.222 107 S HN 0.346 nan 8.310 nan 0.000 0.585 108 P HA 0.155 nan 4.420 nan 0.000 0.222 108 P C 0.590 177.768 177.300 -0.204 0.000 1.157 108 P CA 0.952 63.974 63.100 -0.131 0.000 0.816 108 P CB -0.669 30.919 31.700 -0.187 0.000 0.813 109 T N -2.724 111.655 114.554 -0.291 0.000 2.701 109 T HA 0.120 4.470 4.350 0.000 0.000 0.303 109 T C -1.490 172.995 174.700 -0.359 0.000 1.030 109 T CA -1.205 60.607 62.100 -0.481 0.000 1.010 109 T CB -1.076 67.524 68.868 -0.447 0.000 1.007 109 T HN -0.137 nan 8.240 nan 0.000 0.532 110 P HA -0.263 nan 4.420 nan 0.000 0.233 110 P C 1.217 178.434 177.300 -0.139 0.000 1.149 110 P CA 1.868 64.617 63.100 -0.586 0.000 0.903 110 P CB -0.121 31.160 31.700 -0.698 0.000 0.763 111 M N -3.490 116.047 119.600 -0.106 0.000 2.935 111 M HA 0.072 4.552 4.480 0.000 0.000 0.213 111 M C 2.119 178.422 176.300 0.004 0.000 1.427 111 M CA 1.441 56.725 55.300 -0.028 0.000 1.367 111 M CB -1.551 31.026 32.600 -0.039 0.000 1.038 111 M HN -0.246 nan 8.290 nan 0.000 0.547 112 T N 1.090 115.640 114.554 -0.006 0.000 2.746 112 T HA -0.127 4.223 4.350 0.000 0.000 0.267 112 T C 1.041 175.763 174.700 0.036 0.000 1.039 112 T CA 1.759 63.867 62.100 0.013 0.000 1.142 112 T CB -0.155 68.718 68.868 0.008 0.000 0.866 112 T HN 0.218 nan 8.240 nan 0.000 0.444 113 D N -0.515 119.917 120.400 0.053 0.000 2.423 113 D HA 0.104 4.744 4.640 0.000 0.000 0.208 113 D C -1.588 174.816 176.300 0.174 0.000 1.068 113 D CA -0.142 53.922 54.000 0.105 0.000 0.860 113 D CB -0.142 40.723 40.800 0.108 0.000 0.992 113 D HN 0.329 nan 8.370 nan 0.000 0.504 114 P HA 0.298 nan 4.420 nan 0.000 0.236 114 P C 0.653 177.984 177.300 0.051 0.000 1.709 114 P CA 0.235 63.414 63.100 0.130 0.000 0.942 114 P CB 0.643 32.463 31.700 0.201 0.000 1.615 115 G N -0.181 108.643 108.800 0.040 0.000 2.641 115 G HA2 0.116 4.076 3.960 0.000 0.000 0.211 115 G HA3 0.116 4.076 3.960 0.000 0.000 0.211 115 G C 0.013 174.921 174.900 0.014 0.000 1.338 115 G CA 0.022 45.136 45.100 0.023 0.000 0.572 115 G HN 0.183 nan 8.290 nan 0.000 1.023 116 V N 0.239 120.167 119.914 0.024 0.000 2.521 116 V HA 0.620 4.740 4.120 0.000 0.000 0.286 116 V C 0.832 176.936 176.094 0.016 0.000 1.034 116 V CA 0.092 62.405 62.300 0.021 0.000 1.045 116 V CB 0.214 32.052 31.823 0.025 0.000 0.974 116 V HN 1.745 nan 8.190 nan 0.000 0.480 117 G N 2.423 111.231 108.800 0.013 0.000 2.797 117 G HA2 -0.103 3.857 3.960 0.000 0.000 0.192 117 G HA3 -0.103 3.857 3.960 0.000 0.000 0.192 117 G C -0.273 174.631 174.900 0.006 0.000 1.101 117 G CA -0.207 44.900 45.100 0.011 0.000 0.930 117 G HN 1.637 nan 8.290 nan 0.000 0.512 118 V N 1.431 121.351 119.914 0.010 0.000 3.331 118 V HA 0.372 4.493 4.120 0.000 0.000 0.332 118 V C 1.436 177.544 176.094 0.024 0.000 1.341 118 V CA 0.647 62.953 62.300 0.010 0.000 1.218 118 V CB -0.545 31.281 31.823 0.005 0.000 1.152 118 V HN 0.740 nan 8.190 nan 0.000 0.445 119 I N -2.182 118.408 120.570 0.033 0.000 3.816 119 I HA 0.377 4.547 4.170 0.000 0.000 0.334 119 I C 0.101 176.261 176.117 0.072 0.000 1.551 119 I CA -0.261 61.072 61.300 0.055 0.000 1.153 119 I CB 0.571 38.609 38.000 0.064 0.000 1.197 119 I HN -0.107 nan 8.210 nan 0.000 0.439 120 V N 2.408 122.354 119.914 0.053 0.000 2.352 120 V HA 0.078 4.198 4.120 0.000 0.000 0.253 120 V C 0.909 177.051 176.094 0.081 0.000 1.083 120 V CA 0.605 62.937 62.300 0.053 0.000 0.993 120 V CB 0.456 32.294 31.823 0.024 0.000 1.111 120 V HN 0.494 nan 8.190 nan 0.000 0.490 121 T N 5.041 119.676 114.554 0.133 0.000 3.258 121 T HA 0.239 4.589 4.350 0.000 0.000 0.263 121 T C 1.518 176.312 174.700 0.157 0.000 0.983 121 T CA -0.263 61.940 62.100 0.170 0.000 0.907 121 T CB -0.090 68.935 68.868 0.262 0.000 1.096 121 T HN 0.408 nan 8.240 nan 0.000 0.556 122 I N 1.004 121.616 120.570 0.070 0.000 2.546 122 I HA -0.057 4.113 4.170 0.000 0.000 0.255 122 I C 2.331 178.465 176.117 0.029 0.000 1.163 122 I CA 0.763 62.072 61.300 0.015 0.000 1.457 122 I CB -1.330 36.657 38.000 -0.022 0.000 1.092 122 I HN 0.204 nan 8.210 nan 0.000 0.434 123 V N 1.645 121.584 119.914 0.042 0.000 3.140 123 V HA -0.195 3.925 4.120 0.000 0.000 0.269 123 V C 2.844 178.966 176.094 0.048 0.000 1.149 123 V CA 1.136 63.459 62.300 0.039 0.000 1.162 123 V CB -1.840 30.006 31.823 0.039 0.000 0.756 123 V HN 0.410 nan 8.190 nan 0.000 0.523 124 A N -0.257 122.606 122.820 0.072 0.000 1.948 124 A HA -0.133 4.187 4.320 0.000 0.000 0.220 124 A C 1.734 179.346 177.584 0.046 0.000 1.177 124 A CA 2.110 54.194 52.037 0.079 0.000 0.636 124 A CB -0.277 18.808 19.000 0.141 0.000 0.815 124 A HN 0.460 nan 8.150 nan 0.000 0.449 125 L N -2.534 118.708 121.223 0.031 0.000 2.644 125 L HA 0.361 4.702 4.340 0.000 0.000 0.187 125 L C 1.386 178.266 176.870 0.017 0.000 1.767 125 L CA 0.539 55.389 54.840 0.016 0.000 3.065 125 L CB -0.053 42.004 42.059 -0.004 0.000 2.923 125 L HN 0.369 nan 8.230 nan 0.000 0.799 126 I N -1.064 119.514 120.570 0.015 0.000 3.700 126 I HA -0.431 3.739 4.170 0.000 0.000 0.171 126 I C 2.148 178.277 176.117 0.020 0.000 0.373 126 I CA 1.405 62.716 61.300 0.019 0.000 1.250 126 I CB -2.993 35.017 38.000 0.017 0.000 1.079 126 I HN 0.794 nan 8.210 nan 0.000 0.249 127 C N -0.335 118.976 119.300 0.018 0.000 2.453 127 C HA -0.105 4.355 4.460 0.000 0.000 0.277 127 C C 2.596 177.598 174.990 0.018 0.000 1.262 127 C CA 1.439 60.467 59.018 0.016 0.000 1.718 127 C CB -1.470 26.278 27.740 0.014 0.000 2.031 127 C HN 0.591 nan 8.230 nan 0.000 0.480 128 T N 1.892 116.459 114.554 0.021 0.000 2.774 128 T HA -0.207 4.143 4.350 0.000 0.000 0.264 128 T C 1.589 176.308 174.700 0.032 0.000 1.037 128 T CA 2.116 64.231 62.100 0.025 0.000 1.152 128 T CB -0.493 68.393 68.868 0.030 0.000 0.842 128 T HN 0.541 nan 8.240 nan 0.000 0.483 129 I N 0.720 121.311 120.570 0.036 0.000 2.358 129 I HA -0.216 3.954 4.170 0.000 0.000 0.257 129 I C 2.205 178.347 176.117 0.042 0.000 1.123 129 I CA 1.090 62.413 61.300 0.039 0.000 1.393 129 I CB -1.193 36.825 38.000 0.030 0.000 1.073 129 I HN 0.327 nan 8.210 nan 0.000 0.437 130 I N 0.488 121.078 120.570 0.035 0.000 2.194 130 I HA -0.274 3.896 4.170 0.000 0.000 0.246 130 I C 1.715 177.884 176.117 0.086 0.000 1.093 130 I CA 1.883 63.206 61.300 0.038 0.000 1.355 130 I CB -0.136 37.870 38.000 0.010 0.000 1.046 130 I HN 0.110 nan 8.210 nan 0.000 0.413 131 L N -0.758 120.516 121.223 0.086 0.000 2.791 131 L HA 0.205 4.545 4.340 0.000 0.000 0.239 131 L C 1.347 178.250 176.870 0.055 0.000 1.203 131 L CA 0.161 55.095 54.840 0.156 0.000 1.002 131 L CB 0.516 42.650 42.059 0.126 0.000 1.295 131 L HN 0.037 nan 8.230 nan 0.000 0.504 132 V N -2.118 117.824 119.914 0.047 0.000 2.690 132 V HA 0.037 4.157 4.120 0.000 0.000 0.240 132 V C 1.736 177.867 176.094 0.062 0.000 1.078 132 V CA 0.796 63.110 62.300 0.023 0.000 1.102 132 V CB 0.768 32.617 31.823 0.043 0.000 0.800 132 V HN 0.326 nan 8.190 nan 0.000 0.479 133 S N 0.299 116.053 115.700 0.090 0.000 2.954 133 S HA 0.025 4.495 4.470 0.000 0.000 0.234 133 S C 0.807 175.538 174.600 0.220 0.000 0.978 133 S CA 0.519 58.787 58.200 0.113 0.000 1.045 133 S CB -0.448 62.796 63.200 0.073 0.000 0.807 133 S HN 0.630 nan 8.310 nan 0.000 0.508 134 F N 0.740 120.724 119.950 0.057 0.000 2.570 134 F HA 0.289 4.816 4.527 0.000 0.000 0.290 134 F C 1.654 177.514 175.800 0.100 0.000 0.910 134 F CA 0.173 58.236 58.000 0.106 0.000 1.119 134 F CB -0.396 38.638 39.000 0.056 0.000 0.922 134 F HN 0.016 nan 8.300 nan 0.000 0.703 135 Q N 0.593 120.235 119.800 -0.262 0.000 2.181 135 Q HA -0.157 4.183 4.340 0.000 0.000 0.205 135 Q C 1.970 177.899 176.000 -0.118 0.000 0.980 135 Q CA 1.248 56.868 55.803 -0.305 0.000 0.862 135 Q CB -0.143 28.472 28.738 -0.205 0.000 0.905 135 Q HN 0.235 nan 8.270 nan 0.000 0.429 136 R N -0.069 120.438 120.500 0.011 0.000 2.120 136 R HA -0.141 4.200 4.340 0.000 0.000 0.234 136 R C 1.668 178.068 176.300 0.167 0.000 1.123 136 R CA 0.898 57.041 56.100 0.073 0.000 0.975 136 R CB -0.582 29.773 30.300 0.091 0.000 0.866 136 R HN 0.574 nan 8.270 nan 0.000 0.446 137 W N 0.910 122.202 121.300 -0.014 0.000 2.418 137 W HA -0.142 4.519 4.660 0.000 0.000 0.292 137 W C 1.481 177.973 176.519 -0.045 0.000 1.213 137 W CA 0.633 57.986 57.345 0.015 0.000 1.283 137 W CB 0.133 29.668 29.460 0.125 0.000 1.119 137 W HN -0.194 nan 8.180 nan 0.000 0.542 138 V N 1.400 121.185 119.914 -0.214 0.000 2.252 138 V HA -0.350 3.770 4.120 0.000 0.000 0.249 138 V C 2.230 178.159 176.094 -0.275 0.000 1.056 138 V CA 1.561 63.634 62.300 -0.378 0.000 1.022 138 V CB -1.752 29.843 31.823 -0.380 0.000 0.641 138 V HN 0.207 nan 8.190 nan 0.000 0.445 139 V N 0.325 120.152 119.914 -0.144 0.000 2.327 139 V HA -0.354 3.767 4.120 0.000 0.000 0.180 139 V C 1.731 177.766 176.094 -0.099 0.000 0.826 139 V CA 2.382 64.635 62.300 -0.080 0.000 0.983 139 V CB -0.269 31.548 31.823 -0.010 0.000 0.690 139 V HN 0.681 nan 8.190 nan 0.000 0.545 140 R N 0.162 120.633 120.500 -0.047 0.000 4.164 140 R HA 0.198 4.538 4.340 0.000 0.000 0.195 140 R C 0.782 177.011 176.300 -0.119 0.000 1.712 140 R CA 0.750 56.822 56.100 -0.046 0.000 1.457 140 R CB -0.634 29.673 30.300 0.011 0.000 1.387 140 R HN 0.558 nan 8.270 nan 0.000 0.785 141 R N -0.454 119.853 120.500 -0.322 0.000 2.191 141 R HA 0.258 4.598 4.340 0.000 0.000 0.196 141 R C -0.508 175.608 176.300 -0.308 0.000 0.991 141 R CA 0.913 56.714 56.100 -0.498 0.000 1.075 141 R CB 0.575 30.164 30.300 -1.185 0.000 1.040 141 R HN 0.325 nan 8.270 nan 0.000 0.526 142 T N 1.017 115.402 114.554 -0.282 0.000 3.291 142 T HA 0.153 4.504 4.350 0.000 0.000 0.344 142 T C -1.863 172.755 174.700 -0.137 0.000 1.293 142 T CA -0.871 61.139 62.100 -0.150 0.000 1.108 142 T CB 0.891 69.645 68.868 -0.189 0.000 1.231 142 T HN 0.199 nan 8.240 nan 0.000 0.474 143 Q N 3.127 122.890 119.800 -0.061 0.000 2.262 143 Q HA 0.064 4.404 4.340 0.000 0.000 0.298 143 Q C 0.644 176.610 176.000 -0.058 0.000 1.083 143 Q CA 0.093 55.867 55.803 -0.049 0.000 0.962 143 Q CB -0.082 28.652 28.738 -0.007 0.000 1.104 143 Q HN 0.794 nan 8.270 nan 0.000 0.376 144 S N 2.767 118.419 115.700 -0.080 0.000 3.988 144 S HA -0.055 4.415 4.470 0.000 0.000 0.180 144 S C 0.236 174.815 174.600 -0.036 0.000 1.242 144 S CA -0.182 57.975 58.200 -0.071 0.000 0.947 144 S CB -0.509 62.641 63.200 -0.083 0.000 1.519 144 S HN 0.579 nan 8.310 nan 0.000 0.439 145 Q N 0.839 120.631 119.800 -0.013 0.000 2.368 145 Q HA -0.291 4.049 4.340 0.000 0.000 0.371 145 Q C 1.082 177.080 176.000 -0.004 0.000 1.284 145 Q CA 0.439 56.245 55.803 0.006 0.000 1.193 145 Q CB -1.937 26.813 28.738 0.020 0.000 1.376 145 Q HN 1.415 nan 8.270 nan 0.000 0.320 146 A N -0.380 122.434 122.820 -0.011 0.000 2.765 146 A HA -0.301 4.019 4.320 0.000 0.000 0.286 146 A C 1.160 178.740 177.584 -0.007 0.000 1.457 146 A CA 1.285 53.318 52.037 -0.007 0.000 0.899 146 A CB -1.651 17.353 19.000 0.006 0.000 0.983 146 A HN 0.509 nan 8.150 nan 0.000 0.584 147 V N -0.070 119.833 119.914 -0.018 0.000 2.446 147 V HA -0.172 3.948 4.120 0.000 0.000 0.244 147 V C 2.583 178.671 176.094 -0.010 0.000 1.039 147 V CA 1.905 64.196 62.300 -0.015 0.000 1.045 147 V CB -0.516 31.295 31.823 -0.020 0.000 0.681 147 V HN 0.730 nan 8.190 nan 0.000 0.459 148 R N 0.965 121.446 120.500 -0.033 0.000 2.112 148 R HA -0.167 4.173 4.340 0.000 0.000 0.242 148 R C 2.101 178.401 176.300 -0.000 0.000 1.137 148 R CA 1.672 57.745 56.100 -0.045 0.000 0.944 148 R CB -1.396 28.841 30.300 -0.105 0.000 0.857 148 R HN 0.489 nan 8.270 nan 0.000 0.435 149 A N 2.729 125.553 122.820 0.007 0.000 2.208 149 A HA -0.124 4.196 4.320 0.000 0.000 0.202 149 A C 1.240 178.902 177.584 0.129 0.000 1.327 149 A CA 1.338 53.408 52.037 0.055 0.000 0.930 149 A CB -0.682 18.343 19.000 0.042 0.000 0.757 149 A HN 0.448 nan 8.150 nan 0.000 0.507 150 D N -1.108 119.364 120.400 0.121 0.000 2.289 150 D HA -0.224 4.416 4.640 0.000 0.000 0.207 150 D C 1.568 178.057 176.300 0.315 0.000 0.966 150 D CA 0.759 54.874 54.000 0.193 0.000 0.868 150 D CB -0.591 40.280 40.800 0.118 0.000 0.943 150 D HN 0.412 nan 8.370 nan 0.000 0.514 151 M N 0.201 119.953 119.600 0.252 0.000 3.143 151 M HA -0.367 4.113 4.480 0.000 0.000 0.270 151 M C 1.503 178.001 176.300 0.330 0.000 0.901 151 M CA 1.821 57.284 55.300 0.272 0.000 0.981 151 M CB -0.775 31.874 32.600 0.082 0.000 1.436 151 M HN 0.186 nan 8.290 nan 0.000 0.516 152 L N 0.020 121.357 121.223 0.189 0.000 2.450 152 L HA -0.218 4.122 4.340 0.000 0.000 0.225 152 L C 2.379 179.178 176.870 -0.117 0.000 1.145 152 L CA 2.104 56.864 54.840 -0.133 0.000 0.801 152 L CB -1.040 40.614 42.059 -0.676 0.000 0.924 152 L HN 0.574 nan 8.230 nan 0.000 0.447 153 H N -1.731 117.425 119.070 0.144 0.000 2.319 153 H HA -0.276 4.280 4.556 0.000 0.000 0.297 153 H C 2.011 177.227 175.328 -0.186 0.000 1.097 153 H CA 2.201 58.248 56.048 -0.001 0.000 1.285 153 H CB -0.030 29.668 29.762 -0.107 0.000 1.368 153 H HN 0.374 nan 8.280 nan 0.000 0.495 154 Y N 0.432 120.866 120.300 0.224 0.000 2.220 154 Y HA -0.105 4.445 4.550 0.000 0.000 0.291 154 Y C 2.693 178.620 175.900 0.045 0.000 1.129 154 Y CA 0.935 59.103 58.100 0.113 0.000 1.161 154 Y CB -0.417 38.051 38.460 0.014 0.000 0.997 154 Y HN 0.287 nan 8.280 nan 0.000 0.522 155 Q N 0.032 119.905 119.800 0.121 0.000 2.631 155 Q HA -0.094 4.246 4.340 0.000 0.000 0.220 155 Q C 0.389 176.352 176.000 -0.061 0.000 0.978 155 Q CA 1.007 56.803 55.803 -0.011 0.000 0.961 155 Q CB -0.043 28.634 28.738 -0.102 0.000 0.988 155 Q HN 0.412 nan 8.270 nan 0.000 0.567 156 S N -1.644 114.058 115.700 0.004 0.000 2.551 156 S HA 0.005 4.475 4.470 0.000 0.000 0.276 156 S C 0.333 175.019 174.600 0.144 0.000 1.051 156 S CA -0.333 57.917 58.200 0.083 0.000 1.377 156 S CB 0.347 63.616 63.200 0.116 0.000 1.208 156 S HN 0.215 nan 8.310 nan 0.000 0.656 157 D N 1.883 122.361 120.400 0.129 0.000 2.349 157 D HA 0.089 4.729 4.640 0.000 0.000 0.224 157 D C 0.254 176.605 176.300 0.085 0.000 1.029 157 D CA 0.573 54.630 54.000 0.096 0.000 0.879 157 D CB 0.369 41.227 40.800 0.097 0.000 0.906 157 D HN 0.194 nan 8.370 nan 0.000 0.528 158 V N 1.536 121.506 119.914 0.093 0.000 2.592 158 V HA 0.289 4.409 4.120 0.000 0.000 0.278 158 V C 0.042 176.162 176.094 0.044 0.000 1.087 158 V CA -0.259 62.080 62.300 0.067 0.000 1.282 158 V CB 0.671 32.541 31.823 0.080 0.000 1.543 158 V HN -0.035 nan 8.190 nan 0.000 0.606 159 M N 1.899 121.523 119.600 0.039 0.000 3.074 159 M HA 0.540 5.020 4.480 0.000 0.000 0.252 159 M C -0.168 176.143 176.300 0.017 0.000 1.181 159 M CA -0.502 54.814 55.300 0.027 0.000 0.771 159 M CB 0.684 33.309 32.600 0.041 0.000 1.375 159 M HN 0.271 nan 8.290 nan 0.000 0.512 160 M N 1.089 120.698 119.600 0.015 0.000 3.011 160 M HA 0.237 4.718 4.480 0.000 0.000 0.292 160 M C 0.722 177.032 176.300 0.016 0.000 1.440 160 M CA 0.420 55.728 55.300 0.014 0.000 1.552 160 M CB -0.506 32.099 32.600 0.009 0.000 1.187 160 M HN 0.181 nan 8.290 nan 0.000 0.520 161 N N 0.188 118.898 118.700 0.017 0.000 2.184 161 N HA 0.184 4.924 4.740 0.000 0.000 0.206 161 N C 1.400 176.927 175.510 0.029 0.000 1.151 161 N CA 0.283 53.342 53.050 0.015 0.000 0.878 161 N CB 0.896 39.384 38.487 0.002 0.000 1.014 161 N HN 0.675 nan 8.380 nan 0.000 0.512 162 G N 0.935 109.765 108.800 0.049 0.000 2.508 162 G HA2 0.172 4.132 3.960 0.000 0.000 0.212 162 G HA3 0.172 4.132 3.960 0.000 0.000 0.212 162 G C 0.519 175.452 174.900 0.054 0.000 1.206 162 G CA 0.336 45.493 45.100 0.096 0.000 0.822 162 G HN 0.288 nan 8.290 nan 0.000 0.550 163 A N 0.038 122.881 122.820 0.038 0.000 2.522 163 A HA 0.468 4.788 4.320 0.000 0.000 0.256 163 A C 0.892 178.482 177.584 0.011 0.000 1.086 163 A CA 0.265 52.311 52.037 0.014 0.000 0.763 163 A CB -0.668 18.338 19.000 0.010 0.000 1.024 163 A HN 1.086 nan 8.150 nan 0.000 0.502 164 I N 0.536 121.109 120.570 0.004 0.000 5.740 164 I HA -0.193 3.977 4.170 0.000 0.000 0.126 164 I C 0.026 176.150 176.117 0.012 0.000 1.816 164 I CA 0.208 61.513 61.300 0.008 0.000 2.039 164 I CB -1.358 36.649 38.000 0.012 0.000 3.384 164 I HN 0.531 nan 8.210 nan 0.000 0.170 165 L N 2.100 123.331 121.223 0.013 0.000 2.439 165 L HA 0.382 4.722 4.340 0.000 0.000 0.264 165 L C -0.563 176.324 176.870 0.028 0.000 1.531 165 L CA -0.353 54.500 54.840 0.022 0.000 0.727 165 L CB 0.572 42.645 42.059 0.023 0.000 0.952 165 L HN 0.177 nan 8.230 nan 0.000 0.521 166 L N 0.290 121.519 121.223 0.011 0.000 2.334 166 L HA 0.719 5.059 4.340 0.000 0.000 0.277 166 L C 1.050 177.951 176.870 0.052 0.000 1.075 166 L CA -0.158 54.679 54.840 -0.005 0.000 0.804 166 L CB 0.526 42.541 42.059 -0.073 0.000 1.174 166 L HN 0.345 nan 8.230 nan 0.000 0.438 167 A N 3.205 126.090 122.820 0.108 0.000 3.135 167 A HA 0.420 4.740 4.320 0.000 0.000 0.253 167 A C 0.183 177.846 177.584 0.132 0.000 1.638 167 A CA -0.372 51.778 52.037 0.188 0.000 1.295 167 A CB -1.139 18.073 19.000 0.354 0.000 1.106 167 A HN 0.725 nan 8.150 nan 0.000 0.648 168 L N 1.046 122.300 121.223 0.051 0.000 2.433 168 L HA 0.510 4.850 4.340 0.000 0.000 0.284 168 L C 0.913 177.782 176.870 -0.001 0.000 1.120 168 L CA 1.268 56.109 54.840 0.001 0.000 0.879 168 L CB -0.320 41.725 42.059 -0.024 0.000 1.232 168 L HN 0.843 nan 8.230 nan 0.000 0.454 169 G N 4.310 113.095 108.800 -0.025 0.000 2.367 169 G HA2 -0.264 3.696 3.960 0.000 0.000 0.295 169 G HA3 -0.264 3.696 3.960 0.000 0.000 0.295 169 G C 0.133 175.026 174.900 -0.012 0.000 1.019 169 G CA 0.572 45.645 45.100 -0.046 0.000 1.224 169 G HN 0.732 nan 8.290 nan 0.000 0.510 170 L N -1.185 120.046 121.223 0.013 0.000 2.718 170 L HA 0.376 4.716 4.340 0.000 0.000 0.247 170 L C 1.830 178.681 176.870 -0.032 0.000 1.028 170 L CA 1.665 56.509 54.840 0.008 0.000 1.031 170 L CB 0.341 42.426 42.059 0.043 0.000 1.910 170 L HN 0.326 nan 8.230 nan 0.000 0.526 171 S N -2.775 112.910 115.700 -0.025 0.000 4.257 171 S HA 0.134 4.604 4.470 0.000 0.000 0.208 171 S C -0.961 173.594 174.600 -0.075 0.000 1.152 171 S CA -0.488 57.607 58.200 -0.175 0.000 1.110 171 S CB 0.312 63.219 63.200 -0.488 0.000 1.434 171 S HN 0.040 nan 8.310 nan 0.000 0.509 172 W N 2.868 124.278 121.300 0.184 0.000 2.345 172 W HA 0.349 5.009 4.660 0.000 0.000 0.308 172 W C 0.926 177.610 176.519 0.276 0.000 1.273 172 W CA -0.708 56.828 57.345 0.320 0.000 1.243 172 W CB -0.036 29.610 29.460 0.311 0.000 1.260 172 W HN 0.416 nan 8.180 nan 0.000 0.509 173 Y N 2.893 123.406 120.300 0.355 0.000 2.113 173 Y HA -0.070 4.480 4.550 0.000 0.000 0.269 173 Y C 2.128 178.064 175.900 0.060 0.000 1.098 173 Y CA 2.833 60.991 58.100 0.096 0.000 1.083 173 Y CB -0.355 38.053 38.460 -0.086 0.000 0.997 173 Y HN 0.376 nan 8.280 nan 0.000 0.476 174 G N -2.494 106.438 108.800 0.220 0.000 3.441 174 G HA2 -0.011 3.949 3.960 0.000 0.000 0.263 174 G HA3 -0.011 3.949 3.960 0.000 0.000 0.263 174 G C 0.155 175.054 174.900 -0.001 0.000 1.014 174 G CA -0.327 44.853 45.100 0.133 0.000 0.833 174 G HN 0.365 nan 8.290 nan 0.000 0.514 175 W N 2.958 124.369 121.300 0.185 0.000 3.314 175 W HA 0.174 4.834 4.660 0.000 0.000 0.413 175 W C 1.407 177.841 176.519 -0.141 0.000 1.007 175 W CA -0.205 57.137 57.345 -0.005 0.000 1.881 175 W CB -0.718 28.812 29.460 0.116 0.000 0.928 175 W HN 0.594 nan 8.180 nan 0.000 0.818 176 H N -0.033 119.097 119.070 0.099 0.000 2.470 176 H HA -0.015 4.542 4.556 0.000 0.000 0.289 176 H C 1.783 177.088 175.328 -0.038 0.000 1.033 176 H CA 1.157 57.214 56.048 0.014 0.000 1.331 176 H CB -0.050 29.741 29.762 0.049 0.000 1.414 176 H HN 0.260 nan 8.280 nan 0.000 0.545 177 R N 0.613 120.806 120.500 -0.512 0.000 2.279 177 R HA 0.374 4.714 4.340 0.000 0.000 0.195 177 R C 2.152 178.339 176.300 -0.188 0.000 0.905 177 R CA 0.547 56.476 56.100 -0.285 0.000 1.044 177 R CB -0.226 29.880 30.300 -0.324 0.000 1.056 177 R HN 0.150 nan 8.270 nan 0.000 0.535 178 A N 1.108 123.804 122.820 -0.207 0.000 2.084 178 A HA -0.157 4.163 4.320 0.000 0.000 0.221 178 A C 0.242 177.745 177.584 -0.135 0.000 1.161 178 A CA 1.841 53.770 52.037 -0.181 0.000 0.653 178 A CB -0.317 18.659 19.000 -0.040 0.000 0.802 178 A HN 0.534 nan 8.150 nan 0.000 0.457 179 D N -5.395 114.939 120.400 -0.111 0.000 2.744 179 D HA 0.546 5.186 4.640 0.000 0.000 0.304 179 D C 0.177 176.420 176.300 -0.095 0.000 1.179 179 D CA 0.346 54.330 54.000 -0.026 0.000 1.024 179 D CB 1.265 41.963 40.800 -0.169 0.000 1.453 179 D HN 0.702 nan 8.370 nan 0.000 0.529 180 A N -0.221 122.541 122.820 -0.096 0.000 2.715 180 A HA -0.187 4.133 4.320 0.000 0.000 0.301 180 A C 0.649 178.205 177.584 -0.046 0.000 1.515 180 A CA 1.883 53.868 52.037 -0.086 0.000 0.816 180 A CB -1.647 17.287 19.000 -0.110 0.000 1.004 180 A HN 0.619 nan 8.150 nan 0.000 0.483 181 L N -4.693 116.510 121.223 -0.034 0.000 4.483 181 L HA 0.203 4.543 4.340 0.000 0.000 0.473 181 L C 1.240 178.105 176.870 -0.008 0.000 0.848 181 L CA 0.854 55.683 54.840 -0.018 0.000 1.991 181 L CB -0.350 41.709 42.059 -0.001 0.000 2.326 181 L HN 0.598 nan 8.230 nan 0.000 0.589 182 F N 1.367 121.235 119.950 -0.136 0.000 2.147 182 F HA 0.317 4.844 4.527 0.000 0.000 0.291 182 F C 2.076 177.809 175.800 -0.113 0.000 1.093 182 F CA 1.650 59.558 58.000 -0.154 0.000 1.263 182 F CB -0.652 38.232 39.000 -0.193 0.000 1.036 182 F HN -0.073 nan 8.300 nan 0.000 0.481 183 A N 1.182 123.337 122.820 -1.109 0.000 2.015 183 A HA -0.083 4.237 4.320 0.000 0.000 0.219 183 A C 2.140 179.465 177.584 -0.432 0.000 1.163 183 A CA 1.375 52.823 52.037 -0.981 0.000 0.646 183 A CB -1.327 17.268 19.000 -0.674 0.000 0.806 183 A HN 0.594 nan 8.150 nan 0.000 0.448 184 L N -0.036 121.024 121.223 -0.271 0.000 2.064 184 L HA -0.293 4.047 4.340 0.000 0.000 0.234 184 L C 2.456 179.286 176.870 -0.067 0.000 1.103 184 L CA 2.756 57.521 54.840 -0.126 0.000 0.824 184 L CB -1.045 40.964 42.059 -0.083 0.000 0.919 184 L HN 0.369 nan 8.230 nan 0.000 0.447 185 G N -1.133 107.577 108.800 -0.150 0.000 2.484 185 G HA2 -0.285 3.676 3.960 0.000 0.000 0.215 185 G HA3 -0.285 3.676 3.960 0.000 0.000 0.215 185 G C 1.589 176.453 174.900 -0.060 0.000 1.219 185 G CA 1.060 46.054 45.100 -0.177 0.000 0.791 185 G HN 0.484 nan 8.290 nan 0.000 0.550 186 I N 1.096 121.544 120.570 -0.204 0.000 2.109 186 I HA -0.243 3.927 4.170 0.000 0.000 0.233 186 I C 2.508 178.574 176.117 -0.084 0.000 1.005 186 I CA 1.806 62.998 61.300 -0.180 0.000 1.294 186 I CB -0.242 37.595 38.000 -0.272 0.000 1.005 186 I HN 0.267 nan 8.210 nan 0.000 0.392 187 G N -0.820 107.918 108.800 -0.103 0.000 3.496 187 G HA2 0.313 4.273 3.960 0.000 0.000 0.273 187 G HA3 0.313 4.273 3.960 0.000 0.000 0.273 187 G C 0.360 175.237 174.900 -0.037 0.000 1.279 187 G CA -0.040 45.024 45.100 -0.060 0.000 1.041 187 G HN 0.401 nan 8.290 nan 0.000 0.539 188 I N -1.778 118.799 120.570 0.012 0.000 4.051 188 I HA 0.381 4.551 4.170 0.000 0.000 0.333 188 I C 0.244 176.337 176.117 -0.040 0.000 1.399 188 I CA -0.050 61.226 61.300 -0.040 0.000 1.087 188 I CB 0.497 38.444 38.000 -0.088 0.000 1.625 188 I HN 0.144 nan 8.210 nan 0.000 0.617 189 Y N -1.423 118.898 120.300 0.036 0.000 3.260 189 Y HA 0.287 4.837 4.550 0.000 0.000 0.202 189 Y C 1.740 177.655 175.900 0.025 0.000 0.962 189 Y CA 0.112 58.269 58.100 0.095 0.000 1.582 189 Y CB 0.056 38.487 38.460 -0.047 0.000 1.478 189 Y HN -0.180 nan 8.280 nan 0.000 0.384 190 I N 0.369 121.008 120.570 0.114 0.000 2.052 190 I HA -0.297 3.873 4.170 0.000 0.000 0.235 190 I C 0.658 176.807 176.117 0.053 0.000 1.046 190 I CA 1.742 63.074 61.300 0.053 0.000 1.308 190 I CB -0.325 37.688 38.000 0.021 0.000 1.031 190 I HN 0.081 nan 8.210 nan 0.000 0.395 191 L N 0.595 121.845 121.223 0.045 0.000 2.821 191 L HA -0.042 4.299 4.340 0.000 0.000 0.239 191 L C 0.037 176.957 176.870 0.083 0.000 1.391 191 L CA 0.594 55.456 54.840 0.036 0.000 1.231 191 L CB -0.780 41.285 42.059 0.009 0.000 1.598 191 L HN 0.285 nan 8.230 nan 0.000 0.428 192 Y N -1.890 118.357 120.300 -0.087 0.000 2.327 192 Y HA 0.165 4.715 4.550 0.000 0.000 0.133 192 Y C 1.909 177.750 175.900 -0.099 0.000 1.844 192 Y CA -0.028 57.988 58.100 -0.139 0.000 1.543 192 Y CB -0.231 38.055 38.460 -0.290 0.000 1.194 192 Y HN 0.067 nan 8.280 nan 0.000 0.291 193 S N 1.716 116.861 115.700 -0.925 0.000 2.368 193 S HA -0.217 4.253 4.470 0.000 0.000 0.226 193 S C 1.827 176.230 174.600 -0.328 0.000 1.044 193 S CA 1.492 59.198 58.200 -0.824 0.000 1.062 193 S CB -1.414 61.312 63.200 -0.791 0.000 0.931 193 S HN 0.699 nan 8.310 nan 0.000 0.440 194 A N 0.232 122.941 122.820 -0.186 0.000 2.207 194 A HA 0.389 4.709 4.320 0.000 0.000 0.205 194 A C 1.474 179.057 177.584 -0.001 0.000 1.310 194 A CA 0.616 52.620 52.037 -0.056 0.000 0.926 194 A CB -0.645 18.374 19.000 0.032 0.000 0.778 194 A HN 0.515 nan 8.150 nan 0.000 0.497 195 L N -2.614 118.596 121.223 -0.021 0.000 2.692 195 L HA 0.304 4.645 4.340 0.000 0.000 0.175 195 L C 1.947 178.853 176.870 0.060 0.000 1.112 195 L CA 0.667 55.535 54.840 0.046 0.000 0.908 195 L CB -0.390 41.655 42.059 -0.024 0.000 1.672 195 L HN 0.262 nan 8.230 nan 0.000 0.500 196 R N 0.228 120.706 120.500 -0.036 0.000 2.109 196 R HA -0.149 4.191 4.340 0.000 0.000 0.227 196 R C 1.999 178.291 176.300 -0.013 0.000 1.132 196 R CA 2.638 58.723 56.100 -0.024 0.000 0.907 196 R CB -0.411 29.881 30.300 -0.014 0.000 0.825 196 R HN 0.338 nan 8.270 nan 0.000 0.432 197 M N 0.246 119.766 119.600 -0.135 0.000 2.159 197 M HA -0.017 4.463 4.480 0.000 0.000 0.263 197 M C 2.059 178.289 176.300 -0.117 0.000 1.063 197 M CA 1.486 56.702 55.300 -0.139 0.000 1.110 197 M CB -1.130 31.321 32.600 -0.249 0.000 1.374 197 M HN 0.451 nan 8.290 nan 0.000 0.411 198 G N -1.721 107.001 108.800 -0.131 0.000 3.318 198 G HA2 0.036 3.996 3.960 0.000 0.000 0.230 198 G HA3 0.036 3.996 3.960 0.000 0.000 0.230 198 G C 0.551 175.417 174.900 -0.058 0.000 1.317 198 G CA 0.173 45.185 45.100 -0.146 0.000 1.197 198 G HN 0.380 nan 8.290 nan 0.000 0.514 199 Y N -1.206 119.027 120.300 -0.111 0.000 3.260 199 Y HA 0.073 4.624 4.550 0.000 0.000 0.202 199 Y C 2.426 178.292 175.900 -0.057 0.000 0.962 199 Y CA 0.427 58.483 58.100 -0.072 0.000 1.582 199 Y CB 0.038 38.463 38.460 -0.058 0.000 1.478 199 Y HN 0.340 nan 8.280 nan 0.000 0.384 200 E N 1.339 121.605 120.200 0.111 0.000 2.114 200 E HA -0.285 4.065 4.350 0.000 0.000 0.199 200 E C 2.030 178.619 176.600 -0.019 0.000 1.008 200 E CA 1.747 58.171 56.400 0.040 0.000 0.810 200 E CB -0.447 29.268 29.700 0.024 0.000 0.739 200 E HN 0.389 nan 8.360 nan 0.000 0.456 201 A N 1.468 124.257 122.820 -0.052 0.000 1.879 201 A HA -0.320 4.000 4.320 0.000 0.000 0.222 201 A C 2.654 180.163 177.584 -0.126 0.000 1.368 201 A CA 3.375 55.352 52.037 -0.099 0.000 0.707 201 A CB -1.580 17.331 19.000 -0.148 0.000 0.846 201 A HN 0.509 nan 8.150 nan 0.000 0.468 202 V N -2.757 117.027 119.914 -0.216 0.000 2.720 202 V HA -0.168 3.952 4.120 0.000 0.000 0.256 202 V C 1.697 177.689 176.094 -0.170 0.000 1.082 202 V CA 2.070 64.215 62.300 -0.259 0.000 1.101 202 V CB -1.068 30.455 31.823 -0.500 0.000 0.693 202 V HN 0.552 nan 8.190 nan 0.000 0.479 203 Q N 0.103 119.835 119.800 -0.113 0.000 2.212 203 Q HA 0.297 4.637 4.340 0.000 0.000 0.213 203 Q C 1.992 177.977 176.000 -0.025 0.000 0.874 203 Q CA 0.315 56.090 55.803 -0.046 0.000 0.965 203 Q CB 0.138 28.875 28.738 -0.003 0.000 1.074 203 Q HN 0.559 nan 8.270 nan 0.000 0.473 204 S N 0.409 116.087 115.700 -0.036 0.000 2.462 204 S HA -0.126 4.345 4.470 0.000 0.000 0.243 204 S C 0.519 175.108 174.600 -0.019 0.000 1.003 204 S CA 0.584 58.770 58.200 -0.023 0.000 0.970 204 S CB -0.414 62.769 63.200 -0.028 0.000 0.762 204 S HN 0.463 nan 8.310 nan 0.000 0.510 205 L N 0.846 122.049 121.223 -0.033 0.000 2.283 205 L HA 0.494 4.834 4.340 0.000 0.000 0.287 205 L C -0.532 176.330 176.870 -0.013 0.000 1.073 205 L CA -0.534 54.293 54.840 -0.023 0.000 0.822 205 L CB -0.512 41.527 42.059 -0.032 0.000 1.186 205 L HN -0.129 nan 8.230 nan 0.000 0.436 206 L N 4.122 125.343 121.223 -0.003 0.000 2.462 206 L HA 0.558 4.898 4.340 0.000 0.000 0.272 206 L C 0.082 176.950 176.870 -0.003 0.000 1.166 206 L CA 0.744 55.585 54.840 0.002 0.000 0.880 206 L CB -0.261 41.802 42.059 0.006 0.000 1.142 206 L HN 0.699 nan 8.230 nan 0.000 0.473 207 D N 0.411 120.811 120.400 -0.000 0.000 3.227 207 D HA 0.139 4.779 4.640 0.000 0.000 0.351 207 D C -0.333 175.970 176.300 0.005 0.000 1.479 207 D CA -0.680 53.319 54.000 -0.001 0.000 0.799 207 D CB 0.515 41.314 40.800 -0.001 0.000 1.400 207 D HN 0.279 nan 8.370 nan 0.000 0.491 208 R N -0.368 120.138 120.500 0.009 0.000 3.932 208 R HA -0.236 4.104 4.340 0.000 0.000 0.318 208 R C 1.288 177.587 176.300 -0.001 0.000 1.219 208 R CA 1.234 57.342 56.100 0.013 0.000 0.889 208 R CB -2.667 27.649 30.300 0.027 0.000 1.309 208 R HN 0.606 nan 8.270 nan 0.000 0.537 209 A N 0.003 122.818 122.820 -0.008 0.000 1.925 209 A HA -0.221 4.099 4.320 0.000 0.000 0.244 209 A C 1.082 178.653 177.584 -0.022 0.000 1.963 209 A CA 2.230 54.257 52.037 -0.017 0.000 0.753 209 A CB -0.190 18.793 19.000 -0.029 0.000 0.842 209 A HN 0.370 nan 8.150 nan 0.000 0.530 210 L N -3.330 117.878 121.223 -0.026 0.000 2.622 210 L HA 0.377 4.717 4.340 0.000 0.000 0.258 210 L C -2.698 174.159 176.870 -0.023 0.000 0.996 210 L CA -2.187 52.639 54.840 -0.024 0.000 0.858 210 L CB 2.093 44.132 42.059 -0.033 0.000 1.449 210 L HN -0.166 nan 8.230 nan 0.000 0.411 211 P HA -0.115 nan 4.420 nan 0.000 0.251 211 P C -1.261 176.022 177.300 -0.029 0.000 1.116 211 P CA 0.306 63.393 63.100 -0.022 0.000 0.776 211 P CB -0.336 31.349 31.700 -0.025 0.000 0.701 212 D N 3.377 123.761 120.400 -0.027 0.000 2.433 212 D HA 0.072 4.712 4.640 0.000 0.000 0.274 212 D C 1.025 177.308 176.300 -0.029 0.000 1.344 212 D CA 0.715 54.697 54.000 -0.030 0.000 0.989 212 D CB 0.183 40.968 40.800 -0.026 0.000 1.116 212 D HN 0.438 nan 8.370 nan 0.000 0.533 213 E N 1.468 121.648 120.200 -0.033 0.000 2.370 213 E HA -0.112 4.238 4.350 0.000 0.000 0.291 213 E C 0.309 176.886 176.600 -0.037 0.000 1.090 213 E CA -0.131 56.250 56.400 -0.032 0.000 2.218 213 E CB -0.720 28.961 29.700 -0.032 0.000 2.175 213 E HN 0.140 nan 8.360 nan 0.000 1.177 214 E N 0.986 121.159 120.200 -0.045 0.000 2.265 214 E HA -0.072 4.278 4.350 0.000 0.000 0.196 214 E C 1.730 178.301 176.600 -0.049 0.000 0.996 214 E CA 1.229 57.598 56.400 -0.052 0.000 0.832 214 E CB -0.086 29.574 29.700 -0.067 0.000 0.756 214 E HN 0.139 nan 8.360 nan 0.000 0.491 215 R N 1.105 121.577 120.500 -0.047 0.000 2.147 215 R HA -0.248 4.092 4.340 0.000 0.000 0.225 215 R C 2.168 178.439 176.300 -0.049 0.000 1.120 215 R CA 2.000 58.068 56.100 -0.053 0.000 0.891 215 R CB -0.672 29.599 30.300 -0.048 0.000 0.822 215 R HN 0.062 nan 8.270 nan 0.000 0.433 216 Q N 0.538 120.313 119.800 -0.040 0.000 1.867 216 Q HA -0.260 4.080 4.340 0.000 0.000 0.243 216 Q C 1.663 177.646 176.000 -0.029 0.000 1.036 216 Q CA 2.613 58.397 55.803 -0.032 0.000 0.889 216 Q CB -0.723 28.000 28.738 -0.025 0.000 0.983 216 Q HN 0.525 nan 8.270 nan 0.000 0.418 217 E N -0.267 119.917 120.200 -0.027 0.000 2.242 217 E HA -0.310 4.040 4.350 0.000 0.000 0.247 217 E C 1.973 178.556 176.600 -0.029 0.000 1.056 217 E CA 1.824 58.208 56.400 -0.026 0.000 0.999 217 E CB -0.650 29.031 29.700 -0.032 0.000 0.891 217 E HN 0.384 nan 8.360 nan 0.000 0.512 218 I N 0.263 120.812 120.570 -0.036 0.000 2.130 218 I HA -0.352 3.818 4.170 0.000 0.000 0.241 218 I C 2.657 178.764 176.117 -0.018 0.000 1.023 218 I CA 1.700 62.982 61.300 -0.029 0.000 1.293 218 I CB -0.779 37.203 38.000 -0.030 0.000 1.001 218 I HN 0.271 nan 8.210 nan 0.000 0.407 219 I N 1.577 122.131 120.570 -0.026 0.000 2.058 219 I HA -0.343 3.827 4.170 0.000 0.000 0.235 219 I C 2.216 178.333 176.117 0.000 0.000 1.053 219 I CA 2.203 63.493 61.300 -0.016 0.000 1.313 219 I CB -0.599 37.377 38.000 -0.040 0.000 1.039 219 I HN 0.288 nan 8.210 nan 0.000 0.396 220 D N 0.605 121.003 120.400 -0.003 0.000 2.228 220 D HA -0.239 4.401 4.640 0.000 0.000 0.203 220 D C 2.259 178.567 176.300 0.012 0.000 0.988 220 D CA 1.885 55.891 54.000 0.010 0.000 0.864 220 D CB -0.560 40.246 40.800 0.011 0.000 0.928 220 D HN 0.483 nan 8.370 nan 0.000 0.469 221 I N 1.003 121.563 120.570 -0.017 0.000 2.133 221 I HA -0.250 3.920 4.170 0.000 0.000 0.238 221 I C 2.598 178.644 176.117 -0.119 0.000 1.074 221 I CA 0.831 62.096 61.300 -0.057 0.000 1.342 221 I CB -0.389 37.556 38.000 -0.092 0.000 1.053 221 I HN -0.121 nan 8.210 nan 0.000 0.404 222 V N -0.236 119.612 119.914 -0.111 0.000 2.490 222 V HA -0.251 3.870 4.120 0.000 0.000 0.250 222 V C 2.220 178.304 176.094 -0.016 0.000 1.061 222 V CA 2.220 64.450 62.300 -0.118 0.000 1.064 222 V CB -1.612 30.219 31.823 0.013 0.000 0.670 222 V HN 0.478 nan 8.190 nan 0.000 0.461 223 T N 0.658 115.229 114.554 0.029 0.000 3.077 223 T HA -0.064 4.286 4.350 0.000 0.000 0.269 223 T C 1.410 176.166 174.700 0.094 0.000 1.146 223 T CA 1.408 63.541 62.100 0.056 0.000 1.091 223 T CB -0.296 68.599 68.868 0.044 0.000 0.892 223 T HN 0.762 nan 8.240 nan 0.000 0.533 224 S N -1.888 113.898 115.700 0.144 0.000 2.937 224 S HA 0.300 4.771 4.470 0.000 0.000 0.252 224 S C -0.089 174.745 174.600 0.391 0.000 1.022 224 S CA -0.951 57.377 58.200 0.213 0.000 1.079 224 S CB 0.162 63.473 63.200 0.185 0.000 1.035 224 S HN 0.315 nan 8.310 nan 0.000 0.594 225 W N 3.171 124.487 121.300 0.028 0.000 1.945 225 W HA 0.472 5.131 4.660 -0.000 0.000 0.606 225 W C -1.355 175.192 176.519 0.046 0.000 1.803 225 W CA -1.091 56.273 57.345 0.031 0.000 1.990 225 W CB -0.616 28.859 29.460 0.025 0.000 2.848 225 W HN -0.039 nan 8.180 nan 0.000 0.771 226 P HA -0.029 nan 4.420 nan 0.000 0.218 226 P C 0.699 178.181 177.300 0.304 0.000 1.149 226 P CA 1.448 64.613 63.100 0.109 0.000 0.817 226 P CB -0.189 31.506 31.700 -0.009 0.000 0.785 227 G N 0.814 109.855 108.800 0.401 0.000 3.541 227 G HA2 0.342 4.302 3.960 0.000 0.000 0.253 227 G HA3 0.342 4.302 3.960 0.000 0.000 0.253 227 G C 0.617 175.589 174.900 0.119 0.000 1.017 227 G CA -0.327 44.990 45.100 0.363 0.000 1.832 227 G HN 0.065 nan 8.290 nan 0.000 0.649 228 V N 0.297 120.392 119.914 0.303 0.000 4.410 228 V HA 0.293 4.413 4.120 0.000 0.000 0.268 228 V C 1.680 177.759 176.094 -0.023 0.000 1.081 228 V CA -0.641 61.757 62.300 0.164 0.000 0.733 228 V CB -0.430 31.517 31.823 0.205 0.000 1.170 228 V HN 0.297 nan 8.190 nan 0.000 0.374 229 S N 1.068 116.819 115.700 0.085 0.000 3.631 229 S HA 0.250 4.720 4.470 0.000 0.000 0.431 229 S C 0.555 175.104 174.600 -0.085 0.000 1.132 229 S CA 0.881 59.100 58.200 0.031 0.000 1.188 229 S CB -1.253 61.990 63.200 0.073 0.000 0.805 229 S HN 1.563 nan 8.310 nan 0.000 0.526 230 G N 2.763 111.505 108.800 -0.097 0.000 3.669 230 G HA2 0.348 4.308 3.960 0.000 0.000 0.230 230 G HA3 0.348 4.308 3.960 0.000 0.000 0.230 230 G C -0.337 174.519 174.900 -0.072 0.000 2.671 230 G CA -0.190 44.839 45.100 -0.119 0.000 0.975 230 G HN 1.032 nan 8.290 nan 0.000 0.448 231 A N 1.356 124.191 122.820 0.025 0.000 2.347 231 A HA 0.678 4.998 4.320 0.000 0.000 0.287 231 A C 0.883 178.581 177.584 0.189 0.000 1.199 231 A CA 0.417 52.539 52.037 0.142 0.000 0.851 231 A CB 0.010 19.081 19.000 0.118 0.000 1.118 231 A HN 0.922 nan 8.150 nan 0.000 0.525 232 H N 1.508 120.715 119.070 0.228 0.000 2.311 232 H HA 0.351 4.907 4.556 0.000 0.000 0.289 232 H C -0.246 175.088 175.328 0.010 0.000 1.022 232 H CA 0.644 56.757 56.048 0.107 0.000 1.416 232 H CB 0.595 30.377 29.762 0.033 0.000 1.480 232 H HN 0.640 nan 8.280 nan 0.000 0.609 233 D N 0.398 120.907 120.400 0.182 0.000 2.745 233 D HA 0.083 4.724 4.640 0.000 0.000 0.221 233 D C 1.062 176.961 176.300 -0.668 0.000 1.237 233 D CA -0.594 53.163 54.000 -0.404 0.000 0.781 233 D CB 1.365 42.089 40.800 -0.127 0.000 1.575 233 D HN 0.148 nan 8.370 nan 0.000 0.482 234 L N 0.977 121.716 121.223 -0.807 0.000 2.027 234 L HA 0.220 4.561 4.340 0.000 0.000 0.206 234 L C 1.478 178.205 176.870 -0.238 0.000 1.074 234 L CA 1.069 55.501 54.840 -0.680 0.000 0.745 234 L CB -2.213 39.580 42.059 -0.444 0.000 0.898 234 L HN 0.847 nan 8.230 nan 0.000 0.433 235 R N 1.603 122.010 120.500 -0.156 0.000 2.414 235 R HA -0.189 4.151 4.340 0.000 0.000 0.286 235 R C -0.561 175.716 176.300 -0.039 0.000 0.950 235 R CA 1.823 57.880 56.100 -0.072 0.000 1.012 235 R CB -0.268 30.009 30.300 -0.040 0.000 0.813 235 R HN 0.789 nan 8.270 nan 0.000 0.424 236 T N 1.306 115.843 114.554 -0.030 0.000 2.749 236 T HA 0.755 5.105 4.350 0.000 0.000 0.310 236 T C -0.847 173.848 174.700 -0.009 0.000 1.496 236 T CA -0.954 61.134 62.100 -0.020 0.000 1.006 236 T CB 1.874 70.721 68.868 -0.034 0.000 1.457 236 T HN 0.951 nan 8.240 nan 0.000 0.497 237 R N -0.447 120.053 120.500 -0.000 0.000 3.197 237 R HA 0.383 4.723 4.340 0.000 0.000 0.271 237 R C -1.619 174.695 176.300 0.022 0.000 0.931 237 R CA -1.244 54.862 56.100 0.010 0.000 0.805 237 R CB 0.138 30.445 30.300 0.012 0.000 1.572 237 R HN 0.776 nan 8.270 nan 0.000 0.462 238 Q N 0.737 120.557 119.800 0.033 0.000 2.337 238 Q HA 0.408 4.748 4.340 0.000 0.000 0.270 238 Q C -0.367 175.672 176.000 0.066 0.000 1.002 238 Q CA 0.755 56.585 55.803 0.044 0.000 0.888 238 Q CB 1.327 30.089 28.738 0.040 0.000 1.222 238 Q HN 0.711 nan 8.270 nan 0.000 0.400 239 S N 1.530 117.278 115.700 0.079 0.000 3.091 239 S HA -0.107 4.363 4.470 0.000 0.000 0.275 239 S C 0.464 175.141 174.600 0.127 0.000 1.306 239 S CA 1.006 59.273 58.200 0.113 0.000 1.083 239 S CB -1.682 61.575 63.200 0.094 0.000 1.313 239 S HN 1.601 nan 8.310 nan 0.000 0.673 240 G N 0.241 109.096 108.800 0.091 0.000 1.812 240 G HA2 0.114 4.074 3.960 0.000 0.000 0.053 240 G HA3 0.114 4.074 3.960 0.000 0.000 0.053 240 G C -2.845 172.079 174.900 0.040 0.000 0.844 240 G CA 0.027 45.168 45.100 0.069 0.000 1.151 240 G HN 0.348 nan 8.290 nan 0.000 0.362 241 P HA 0.025 nan 4.420 nan 0.000 0.247 241 P C -0.014 177.296 177.300 0.017 0.000 1.073 241 P CA 1.891 65.010 63.100 0.032 0.000 0.773 241 P CB -0.212 31.510 31.700 0.036 0.000 0.653 242 T N 3.219 117.786 114.554 0.022 0.000 2.716 242 T HA 0.880 5.230 4.350 0.000 0.000 0.286 242 T C -0.178 174.561 174.700 0.065 0.000 1.052 242 T CA -1.100 61.021 62.100 0.035 0.000 1.024 242 T CB 2.192 71.087 68.868 0.043 0.000 1.349 242 T HN 0.629 nan 8.240 nan 0.000 0.525 243 R N 0.101 120.688 120.500 0.144 0.000 3.197 243 R HA 0.564 4.905 4.340 0.000 0.000 0.261 243 R C -1.883 174.730 176.300 0.522 0.000 1.015 243 R CA -1.120 55.094 56.100 0.190 0.000 0.949 243 R CB 0.354 30.721 30.300 0.113 0.000 1.256 243 R HN 1.022 nan 8.270 nan 0.000 0.514 244 F N -0.451 119.466 119.950 -0.055 0.000 2.957 244 F HA 0.272 4.799 4.527 -0.000 0.000 0.336 244 F C -1.103 174.617 175.800 -0.132 0.000 1.094 244 F CA -1.747 56.213 58.000 -0.066 0.000 0.854 244 F CB 0.291 39.248 39.000 -0.072 0.000 1.919 244 F HN 0.418 nan 8.300 nan 0.000 0.437 245 I N 2.159 122.640 120.570 -0.148 0.000 3.275 245 I HA -0.008 4.162 4.170 0.000 0.000 0.345 245 I C -0.414 175.312 176.117 -0.653 0.000 1.202 245 I CA 1.061 62.013 61.300 -0.581 0.000 1.483 245 I CB -1.010 36.230 38.000 -1.268 0.000 1.293 245 I HN 0.758 nan 8.210 nan 0.000 0.508 246 Q N 5.156 124.576 119.800 -0.633 0.000 2.776 246 Q HA 0.826 5.166 4.340 0.000 0.000 0.289 246 Q C -0.568 175.214 176.000 -0.363 0.000 0.912 246 Q CA -0.879 54.674 55.803 -0.418 0.000 0.789 246 Q CB 2.621 31.132 28.738 -0.379 0.000 1.498 246 Q HN 0.616 nan 8.270 nan 0.000 0.408 247 I N -1.683 118.697 120.570 -0.316 0.000 1.148 247 I HA -0.002 4.168 4.170 0.000 0.000 0.333 247 I C -0.981 174.759 176.117 -0.630 0.000 0.390 247 I CA -0.508 60.525 61.300 -0.445 0.000 3.297 247 I CB 1.081 39.041 38.000 -0.066 0.000 1.605 247 I HN 0.777 nan 8.210 nan 0.000 0.542 248 H N 4.513 123.578 119.070 -0.008 0.000 2.482 248 H HA 0.438 4.994 4.556 -0.000 0.000 0.231 248 H C 0.188 175.527 175.328 0.017 0.000 1.612 248 H CA -0.113 55.940 56.048 0.009 0.000 1.279 248 H CB 0.333 30.101 29.762 0.010 0.000 1.562 248 H HN 0.245 nan 8.280 nan 0.000 0.553 249 L N 0.697 121.946 121.223 0.043 0.000 2.749 249 L HA -0.095 4.245 4.340 0.000 0.000 0.245 249 L C 1.919 178.828 176.870 0.065 0.000 1.156 249 L CA 0.741 55.609 54.840 0.047 0.000 0.890 249 L CB -0.157 41.919 42.059 0.027 0.000 1.036 249 L HN 0.489 nan 8.230 nan 0.000 0.441 250 E N -0.304 119.956 120.200 0.099 0.000 2.414 250 E HA 0.020 4.370 4.350 0.000 0.000 0.208 250 E C 1.596 178.236 176.600 0.067 0.000 0.820 250 E CA 0.304 56.751 56.400 0.079 0.000 1.143 250 E CB 0.517 30.270 29.700 0.089 0.000 1.150 250 E HN 0.464 nan 8.360 nan 0.000 0.540 251 M N -0.311 119.341 119.600 0.087 0.000 1.559 251 M HA -0.025 4.455 4.480 0.000 0.000 0.296 251 M C -0.566 175.772 176.300 0.063 0.000 0.839 251 M CA 0.322 55.655 55.300 0.056 0.000 1.052 251 M CB 0.785 33.401 32.600 0.026 0.000 2.107 251 M HN -0.118 nan 8.290 nan 0.000 0.808 252 E N 0.739 120.996 120.200 0.095 0.000 2.335 252 E HA 0.060 4.410 4.350 0.000 0.000 0.191 252 E C -0.265 176.442 176.600 0.179 0.000 1.077 252 E CA 0.246 56.689 56.400 0.072 0.000 1.010 252 E CB -0.658 28.973 29.700 -0.116 0.000 1.141 252 E HN 0.430 nan 8.360 nan 0.000 0.452 253 D N 0.612 121.098 120.400 0.144 0.000 2.486 253 D HA -0.055 4.585 4.640 0.000 0.000 0.264 253 D C 0.178 176.512 176.300 0.056 0.000 1.305 253 D CA 0.556 54.607 54.000 0.085 0.000 0.986 253 D CB 0.009 40.850 40.800 0.069 0.000 0.980 253 D HN 0.012 nan 8.370 nan 0.000 0.492 254 S N -2.570 113.163 115.700 0.055 0.000 7.321 254 S HA -0.184 4.287 4.470 0.000 0.000 0.042 254 S C 0.786 175.408 174.600 0.037 0.000 1.498 254 S CA 0.064 58.289 58.200 0.040 0.000 1.011 254 S CB -1.222 61.997 63.200 0.031 0.000 1.006 254 S HN 0.185 nan 8.310 nan 0.000 0.538 255 L N 4.403 125.643 121.223 0.029 0.000 2.320 255 L HA -0.201 4.139 4.340 0.000 0.000 0.243 255 L C -1.645 175.232 176.870 0.010 0.000 1.131 255 L CA 3.174 58.022 54.840 0.014 0.000 0.843 255 L CB -1.942 40.119 42.059 0.003 0.000 0.976 255 L HN 0.424 nan 8.230 nan 0.000 0.437 256 P HA 0.295 nan 4.420 nan 0.000 0.321 256 P C -1.190 176.121 177.300 0.018 0.000 1.338 256 P CA 0.416 63.519 63.100 0.005 0.000 0.764 256 P CB 0.112 31.811 31.700 -0.001 0.000 1.641 257 L N -4.989 116.248 121.223 0.023 0.000 2.653 257 L HA 0.381 4.721 4.340 0.000 0.000 0.257 257 L C 0.428 177.320 176.870 0.037 0.000 0.969 257 L CA -1.057 53.798 54.840 0.025 0.000 0.869 257 L CB 1.224 43.293 42.059 0.017 0.000 1.439 257 L HN -0.083 nan 8.230 nan 0.000 0.414 258 V N -0.121 119.817 119.914 0.040 0.000 3.510 258 V HA -0.071 4.049 4.120 0.000 0.000 0.270 258 V C 1.989 178.134 176.094 0.086 0.000 1.201 258 V CA 0.871 63.206 62.300 0.058 0.000 1.166 258 V CB -1.036 30.815 31.823 0.047 0.000 0.825 258 V HN 0.907 nan 8.190 nan 0.000 0.484 259 Q N 1.616 121.454 119.800 0.062 0.000 1.910 259 Q HA -0.372 3.968 4.340 0.000 0.000 0.241 259 Q C 2.130 178.186 176.000 0.093 0.000 1.057 259 Q CA 2.504 58.342 55.803 0.060 0.000 0.898 259 Q CB -0.700 28.059 28.738 0.034 0.000 1.016 259 Q HN 0.639 nan 8.270 nan 0.000 0.424 260 A N 0.579 123.448 122.820 0.082 0.000 2.386 260 A HA -0.306 4.014 4.320 0.000 0.000 0.207 260 A C 1.194 178.866 177.584 0.146 0.000 1.333 260 A CA 1.887 53.988 52.037 0.107 0.000 0.754 260 A CB -1.335 17.718 19.000 0.089 0.000 0.765 260 A HN 0.648 nan 8.150 nan 0.000 0.546 261 H N -0.234 118.854 119.070 0.029 0.000 2.435 261 H HA -0.082 4.474 4.556 0.001 0.000 0.309 261 H C 2.252 177.597 175.328 0.030 0.000 1.041 261 H CA 1.274 57.334 56.048 0.019 0.000 1.277 261 H CB -0.224 29.546 29.762 0.014 0.000 1.455 261 H HN 0.479 nan 8.280 nan 0.000 0.581 262 M N 1.300 120.983 119.600 0.139 0.000 2.507 262 M HA -0.137 4.343 4.480 0.000 0.000 0.258 262 M C 1.643 178.021 176.300 0.129 0.000 1.081 262 M CA 1.082 56.354 55.300 -0.046 0.000 1.039 262 M CB -1.266 31.261 32.600 -0.121 0.000 1.386 262 M HN 0.334 nan 8.290 nan 0.000 0.459 263 V N 1.111 121.137 119.914 0.186 0.000 2.346 263 V HA -0.119 4.001 4.120 0.000 0.000 0.244 263 V C 2.825 179.045 176.094 0.211 0.000 1.037 263 V CA 1.717 64.163 62.300 0.244 0.000 1.029 263 V CB -0.655 31.289 31.823 0.201 0.000 0.663 263 V HN 0.677 nan 8.190 nan 0.000 0.454 264 A N -0.404 122.491 122.820 0.125 0.000 1.834 264 A HA -0.314 4.006 4.320 0.000 0.000 0.216 264 A C 2.118 179.710 177.584 0.013 0.000 1.203 264 A CA 2.133 54.175 52.037 0.007 0.000 0.621 264 A CB -1.176 17.815 19.000 -0.014 0.000 0.841 264 A HN 0.565 nan 8.150 nan 0.000 0.446 265 D N -0.785 119.701 120.400 0.143 0.000 2.292 265 D HA -0.191 4.449 4.640 0.000 0.000 0.205 265 D C 2.054 178.375 176.300 0.034 0.000 0.994 265 D CA 1.562 55.618 54.000 0.093 0.000 0.897 265 D CB -0.148 40.681 40.800 0.049 0.000 0.907 265 D HN 0.683 nan 8.370 nan 0.000 0.467 266 Q N -0.512 119.347 119.800 0.100 0.000 1.969 266 Q HA -0.083 4.257 4.340 0.000 0.000 0.198 266 Q C 2.489 178.351 176.000 -0.231 0.000 0.978 266 Q CA 1.017 56.938 55.803 0.196 0.000 0.830 266 Q CB -0.108 29.097 28.738 0.777 0.000 0.896 266 Q HN 0.104 nan 8.270 nan 0.000 0.431 267 V N 1.839 121.428 119.914 -0.541 0.000 2.226 267 V HA -0.394 3.726 4.120 0.000 0.000 0.254 267 V C 2.067 177.909 176.094 -0.418 0.000 1.065 267 V CA 2.445 64.277 62.300 -0.780 0.000 1.039 267 V CB -0.855 30.678 31.823 -0.483 0.000 0.653 267 V HN 0.432 nan 8.190 nan 0.000 0.450 268 E N -0.459 119.599 120.200 -0.237 0.000 2.026 268 E HA -0.398 3.952 4.350 0.000 0.000 0.206 268 E C 2.175 178.709 176.600 -0.109 0.000 1.028 268 E CA 1.899 58.213 56.400 -0.142 0.000 0.845 268 E CB -0.361 29.293 29.700 -0.076 0.000 0.772 268 E HN 0.657 nan 8.360 nan 0.000 0.462 269 Q N 0.837 120.594 119.800 -0.072 0.000 2.028 269 Q HA -0.342 3.998 4.340 0.000 0.000 0.215 269 Q C 2.040 178.004 176.000 -0.061 0.000 1.041 269 Q CA 2.913 58.692 55.803 -0.040 0.000 0.897 269 Q CB -0.676 28.067 28.738 0.007 0.000 1.017 269 Q HN 0.318 nan 8.270 nan 0.000 0.418 270 A N 0.381 123.129 122.820 -0.121 0.000 1.978 270 A HA -0.084 4.236 4.320 0.000 0.000 0.220 270 A C 1.470 178.986 177.584 -0.113 0.000 1.170 270 A CA 1.352 53.324 52.037 -0.108 0.000 0.636 270 A CB -0.986 17.877 19.000 -0.228 0.000 0.810 270 A HN 0.609 nan 8.150 nan 0.000 0.448 271 I N 1.304 121.783 120.570 -0.152 0.000 2.908 271 I HA -0.066 4.104 4.170 0.000 0.000 0.291 271 I C 1.575 177.658 176.117 -0.057 0.000 0.976 271 I CA -0.227 61.016 61.300 -0.095 0.000 2.557 271 I CB -0.805 37.142 38.000 -0.088 0.000 1.609 271 I HN 0.378 nan 8.210 nan 0.000 1.132 272 L N 2.965 124.165 121.223 -0.038 0.000 1.950 272 L HA -0.200 4.141 4.340 0.000 0.000 0.210 272 L C 2.468 179.323 176.870 -0.024 0.000 1.079 272 L CA 1.768 56.600 54.840 -0.013 0.000 0.754 272 L CB -0.769 41.295 42.059 0.008 0.000 0.889 272 L HN 0.540 nan 8.230 nan 0.000 0.433 273 R N -0.247 120.237 120.500 -0.027 0.000 2.611 273 R HA -0.284 4.056 4.340 0.000 0.000 0.212 273 R C 0.785 177.051 176.300 -0.057 0.000 0.823 273 R CA 2.000 58.081 56.100 -0.031 0.000 0.820 273 R CB -0.188 30.088 30.300 -0.041 0.000 0.774 273 R HN 0.489 nan 8.270 nan 0.000 0.459 274 R N -1.250 119.201 120.500 -0.081 0.000 2.606 274 R HA 0.167 4.507 4.340 0.000 0.000 0.249 274 R C 0.449 176.741 176.300 -0.014 0.000 1.127 274 R CA -0.062 55.942 56.100 -0.160 0.000 1.133 274 R CB 0.234 30.403 30.300 -0.219 0.000 1.243 274 R HN 0.149 nan 8.270 nan 0.000 0.558 275 F N -1.604 118.375 119.950 0.048 0.000 2.668 275 F HA 0.473 5.000 4.527 0.000 0.000 0.297 275 F C -2.217 173.597 175.800 0.023 0.000 1.124 275 F CA -2.060 55.988 58.000 0.079 0.000 1.353 275 F CB -1.105 38.008 39.000 0.189 0.000 0.992 275 F HN 0.270 nan 8.300 nan 0.000 0.524 276 P HA 0.606 nan 4.420 nan 0.000 0.326 276 P C 0.104 177.447 177.300 0.073 0.000 1.109 276 P CA 0.020 63.174 63.100 0.091 0.000 0.720 276 P CB 1.136 32.857 31.700 0.035 0.000 1.682 277 G N -0.470 108.349 108.800 0.032 0.000 2.849 277 G HA2 0.477 4.437 3.960 0.000 0.000 0.174 277 G HA3 0.477 4.437 3.960 0.000 0.000 0.174 277 G C 0.474 175.397 174.900 0.039 0.000 1.370 277 G CA 0.162 45.286 45.100 0.039 0.000 1.040 277 G HN 0.562 nan 8.290 nan 0.000 0.582 278 S N -0.381 115.342 115.700 0.039 0.000 2.465 278 S HA 0.027 4.497 4.470 0.000 0.000 0.215 278 S C 0.324 174.934 174.600 0.016 0.000 1.438 278 S CA 0.996 59.218 58.200 0.036 0.000 1.223 278 S CB -0.146 63.078 63.200 0.041 0.000 0.636 278 S HN 0.450 nan 8.310 nan 0.000 0.421 279 D N 0.968 121.375 120.400 0.011 0.000 3.068 279 D HA 0.288 4.929 4.640 0.000 0.000 0.327 279 D C -0.203 176.096 176.300 -0.002 0.000 1.361 279 D CA -0.473 53.527 54.000 0.000 0.000 0.877 279 D CB -0.685 40.118 40.800 0.006 0.000 1.088 279 D HN 0.590 nan 8.370 nan 0.000 0.489 280 V N 0.201 120.119 119.914 0.006 0.000 3.160 280 V HA -0.189 3.931 4.120 0.000 0.000 0.282 280 V C 0.347 176.442 176.094 0.001 0.000 1.305 280 V CA 0.158 62.467 62.300 0.014 0.000 1.365 280 V CB -1.234 30.601 31.823 0.020 0.000 0.790 280 V HN 0.108 nan 8.190 nan 0.000 0.420 281 I N 5.585 126.157 120.570 0.003 0.000 2.566 281 I HA 0.602 4.772 4.170 0.000 0.000 0.303 281 I C 0.295 176.367 176.117 -0.075 0.000 0.983 281 I CA -0.648 60.635 61.300 -0.028 0.000 1.235 281 I CB 1.404 39.392 38.000 -0.019 0.000 1.386 281 I HN 0.471 nan 8.210 nan 0.000 0.494 282 I N 3.680 124.185 120.570 -0.108 0.000 2.389 282 I HA 0.207 4.377 4.170 0.000 0.000 0.288 282 I C -0.542 175.514 176.117 -0.102 0.000 0.999 282 I CA -0.536 60.655 61.300 -0.182 0.000 1.129 282 I CB 1.209 39.044 38.000 -0.275 0.000 1.288 282 I HN 0.605 nan 8.210 nan 0.000 0.444 283 H N 7.767 126.717 119.070 -0.201 0.000 2.604 283 H HA 0.282 4.838 4.556 -0.000 0.000 0.306 283 H C -0.533 174.652 175.328 -0.239 0.000 1.075 283 H CA -0.394 55.553 56.048 -0.168 0.000 1.357 283 H CB 0.905 30.605 29.762 -0.102 0.000 1.426 283 H HN 0.488 nan 8.280 nan 0.000 0.470 284 Q N 4.093 123.839 119.800 -0.090 0.000 2.394 284 Q HA 0.307 4.647 4.340 0.000 0.000 0.259 284 Q C -1.167 174.677 176.000 -0.261 0.000 1.021 284 Q CA -0.978 54.687 55.803 -0.230 0.000 0.805 284 Q CB 1.318 29.984 28.738 -0.120 0.000 1.226 284 Q HN 0.491 nan 8.270 nan 0.000 0.476 285 D N 5.257 125.375 120.400 -0.470 0.000 2.193 285 D HA 0.248 4.888 4.640 0.000 0.000 0.244 285 D C -1.527 174.704 176.300 -0.117 0.000 1.064 285 D CA -1.718 52.081 54.000 -0.335 0.000 0.845 285 D CB 2.177 42.736 40.800 -0.402 0.000 1.148 285 D HN 0.305 nan 8.370 nan 0.000 0.464 286 P HA -0.026 nan 4.420 nan 0.000 0.209 286 P C 0.350 177.673 177.300 0.037 0.000 1.201 286 P CA 0.179 63.294 63.100 0.026 0.000 0.911 286 P CB 0.469 32.193 31.700 0.040 0.000 0.758 287 C N 2.727 122.054 119.300 0.044 0.000 2.281 287 C HA 0.403 4.863 4.460 0.000 0.000 0.336 287 C C 0.803 175.815 174.990 0.036 0.000 1.217 287 C CA -0.244 58.800 59.018 0.042 0.000 1.730 287 C CB -1.475 26.287 27.740 0.036 0.000 2.338 287 C HN 0.332 nan 8.230 nan 0.000 0.521 288 S N 4.877 120.594 115.700 0.030 0.000 2.505 288 S HA 0.349 4.819 4.470 0.000 0.000 0.276 288 S C -0.257 174.341 174.600 -0.005 0.000 1.274 288 S CA -0.738 57.476 58.200 0.024 0.000 1.053 288 S CB 0.620 63.837 63.200 0.028 0.000 0.919 288 S HN 0.606 nan 8.310 nan 0.000 0.490 289 V N 4.037 123.927 119.914 -0.040 0.000 2.493 289 V HA 0.200 4.320 4.120 0.000 0.000 0.292 289 V C 0.561 176.637 176.094 -0.030 0.000 1.016 289 V CA -0.085 62.176 62.300 -0.065 0.000 1.097 289 V CB -0.044 31.688 31.823 -0.152 0.000 0.947 289 V HN 0.777 nan 8.190 nan 0.000 0.479 290 V N 0.000 119.902 119.914 -0.019 0.000 2.409 290 V HA 0.000 4.120 4.120 0.000 0.000 0.244 290 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 290 V CB 0.000 31.824 31.823 0.002 0.000 1.184 290 V HN 0.000 nan 8.190 nan 0.000 0.556