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 1eag_1_A DATA FIRST_RESID 1 DATA SEQUENCE QAVPVTLHNE QVTYAADITV GSNNQKLNVI VDTGSSDLWV PDVNVDcQVT DATA SEQUENCE YSDQTADFcK QKGTYDPSGS SASQDLNTPF KIGYGDGSSS QGTLYKDTVG DATA SEQUENCE FGGVSIKNQV LADVDSTSID QGILGVGYKT NEAGGSYDNV PVTLKKQGVI DATA SEQUENCE AKNAYSLYLN SPDAATGQII FGGVDNAKYS GSLIALPVTS DRELRISLGS DATA SEQUENCE VEVSGKTINT DNVDVLLDSG TTITYLQQDL ADQIIKAFNG KLTQDSNGNS DATA SEQUENCE FYEVDcNLSG DVVFNFSKNA KISVPASEFA ASLXXXDGQP YDKcQLLFDV DATA SEQUENCE NDANILGDNF LRSAYIVYDL DDNEISLAQV KYTSASSISA LT 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.053 176.000 0.089 0.000 1.003 1 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 1 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 2 A N 0.434 123.307 122.820 0.089 0.000 2.318 2 A HA 0.743 5.063 4.320 0.001 0.000 0.324 2 A C -0.798 176.866 177.584 0.133 0.000 1.170 2 A CA -0.418 51.687 52.037 0.113 0.000 0.810 2 A CB 1.240 20.292 19.000 0.087 0.000 1.198 2 A HN 0.036 nan 8.150 nan 0.000 0.484 3 V N 4.963 124.997 119.914 0.200 0.000 2.289 3 V HA 0.299 4.419 4.120 0.001 0.000 0.272 3 V C -2.582 173.668 176.094 0.259 0.000 1.026 3 V CA -1.506 60.937 62.300 0.237 0.000 0.807 3 V CB 1.036 33.046 31.823 0.312 0.000 1.044 3 V HN 0.764 nan 8.190 nan 0.000 0.443 4 P HA 0.323 nan 4.420 nan 0.000 0.276 4 P C -0.694 176.682 177.300 0.126 0.000 1.235 4 P CA -0.039 63.126 63.100 0.109 0.000 0.772 4 P CB 1.314 33.057 31.700 0.072 0.000 0.871 5 V N 3.534 123.492 119.914 0.074 0.000 2.531 5 V HA 0.270 4.390 4.120 0.001 0.000 0.301 5 V C 0.238 176.319 176.094 -0.022 0.000 1.034 5 V CA -0.488 61.850 62.300 0.063 0.000 0.865 5 V CB 1.985 33.850 31.823 0.070 0.000 0.995 5 V HN 0.432 nan 8.190 nan 0.000 0.424 6 T N 6.621 121.155 114.554 -0.033 0.000 2.870 6 T HA 0.464 4.814 4.350 0.001 0.000 0.300 6 T C -0.149 174.416 174.700 -0.225 0.000 0.989 6 T CA 0.213 62.239 62.100 -0.123 0.000 1.139 6 T CB 0.080 68.854 68.868 -0.157 0.000 0.920 6 T HN 0.343 nan 8.240 nan 0.000 0.537 7 L N 3.687 124.786 121.223 -0.207 0.000 2.317 7 L HA 0.458 4.798 4.340 0.001 0.000 0.281 7 L C -0.053 176.673 176.870 -0.239 0.000 1.024 7 L CA -1.015 53.734 54.840 -0.150 0.000 0.810 7 L CB 1.170 43.228 42.059 -0.002 0.000 1.240 7 L HN 0.698 nan 8.230 nan 0.000 0.427 8 H N 1.397 120.499 119.070 0.054 0.000 2.527 8 H HA 0.166 4.723 4.556 0.000 0.000 0.321 8 H C -0.014 175.271 175.328 -0.072 0.000 1.087 8 H CA -0.510 55.540 56.048 0.002 0.000 1.337 8 H CB 0.831 30.571 29.762 -0.037 0.000 1.440 8 H HN 0.375 nan 8.280 nan 0.000 0.490 9 N N 2.619 121.299 118.700 -0.034 0.000 2.416 9 N HA -0.057 4.683 4.740 0.001 0.000 0.265 9 N C -0.308 175.014 175.510 -0.313 0.000 1.195 9 N CA 0.135 52.964 53.050 -0.369 0.000 0.943 9 N CB 0.399 38.773 38.487 -0.189 0.000 1.115 9 N HN 0.706 nan 8.380 nan 0.000 0.481 10 E N 2.889 122.849 120.200 -0.401 0.000 2.499 10 E HA 0.043 4.394 4.350 0.001 0.000 0.207 10 E C 0.074 176.533 176.600 -0.235 0.000 1.034 10 E CA -0.289 55.970 56.400 -0.235 0.000 1.098 10 E CB 0.233 29.833 29.700 -0.167 0.000 1.148 10 E HN 0.526 nan 8.360 nan 0.000 0.447 11 Q N -1.863 117.769 119.800 -0.281 0.000 2.451 11 Q HA -0.262 4.078 4.340 0.001 0.000 0.176 11 Q C 1.728 177.614 176.000 -0.191 0.000 2.730 11 Q CA 2.441 58.119 55.803 -0.209 0.000 0.574 11 Q CB -1.711 26.946 28.738 -0.136 0.000 0.548 11 Q HN 0.454 nan 8.270 nan 0.000 0.607 12 V N -4.336 115.475 119.914 -0.172 0.000 3.605 12 V HA 0.539 4.659 4.120 0.001 0.000 0.284 12 V C 0.759 176.794 176.094 -0.098 0.000 1.386 12 V CA 1.105 63.341 62.300 -0.107 0.000 1.053 12 V CB 1.474 33.258 31.823 -0.066 0.000 0.857 12 V HN 0.316 nan 8.190 nan 0.000 0.436 13 T N -0.968 113.465 114.554 -0.202 0.000 2.739 13 T HA 0.636 4.986 4.350 0.001 0.000 0.303 13 T C -2.361 172.118 174.700 -0.368 0.000 1.389 13 T CA -0.353 61.667 62.100 -0.133 0.000 1.001 13 T CB 1.850 70.683 68.868 -0.057 0.000 1.436 13 T HN 0.169 nan 8.240 nan 0.000 0.500 14 Y N 0.652 120.915 120.300 -0.061 0.000 2.350 14 Y HA 0.731 5.281 4.550 0.000 0.000 0.338 14 Y C 0.312 176.175 175.900 -0.061 0.000 0.961 14 Y CA -0.637 57.426 58.100 -0.061 0.000 1.100 14 Y CB 2.023 40.431 38.460 -0.088 0.000 1.179 14 Y HN 0.804 nan 8.280 nan 0.000 0.454 15 A N 2.002 124.869 122.820 0.078 0.000 2.374 15 A HA 0.951 5.271 4.320 0.001 0.000 0.317 15 A C -1.092 176.562 177.584 0.117 0.000 1.094 15 A CA -0.563 51.502 52.037 0.047 0.000 0.765 15 A CB 1.023 20.029 19.000 0.010 0.000 1.268 15 A HN 0.797 nan 8.150 nan 0.000 0.438 16 A N 0.863 123.708 122.820 0.041 0.000 2.330 16 A HA 0.696 5.017 4.320 0.001 0.000 0.329 16 A C -1.005 176.622 177.584 0.072 0.000 1.135 16 A CA -0.609 51.457 52.037 0.049 0.000 0.817 16 A CB 0.752 19.711 19.000 -0.068 0.000 1.269 16 A HN 0.705 nan 8.150 nan 0.000 0.469 17 D N 1.570 122.046 120.400 0.126 0.000 2.317 17 D HA 0.507 5.147 4.640 0.001 0.000 0.234 17 D C -0.050 176.303 176.300 0.089 0.000 1.112 17 D CA 0.384 54.439 54.000 0.092 0.000 0.840 17 D CB 1.166 42.042 40.800 0.126 0.000 1.078 17 D HN 0.582 nan 8.370 nan 0.000 0.486 18 I N -1.406 119.199 120.570 0.060 0.000 3.206 18 I HA 0.705 4.876 4.170 0.001 0.000 0.313 18 I C -0.353 175.792 176.117 0.047 0.000 1.103 18 I CA -0.834 60.530 61.300 0.108 0.000 0.985 18 I CB 2.456 40.527 38.000 0.118 0.000 1.240 18 I HN 0.167 nan 8.210 nan 0.000 0.464 19 T N 0.127 114.706 114.554 0.042 0.000 2.900 19 T HA 0.792 5.142 4.350 0.001 0.000 0.295 19 T C -0.822 173.856 174.700 -0.037 0.000 1.044 19 T CA -0.680 61.419 62.100 -0.003 0.000 0.995 19 T CB 1.811 70.676 68.868 -0.005 0.000 1.072 19 T HN 0.557 nan 8.240 nan 0.000 0.473 20 V N 1.125 121.005 119.914 -0.056 0.000 2.789 20 V HA 0.913 5.033 4.120 0.001 0.000 0.311 20 V C 0.730 176.813 176.094 -0.018 0.000 1.073 20 V CA 0.260 62.493 62.300 -0.111 0.000 0.921 20 V CB 0.995 32.633 31.823 -0.309 0.000 1.009 20 V HN 1.710 nan 8.190 nan 0.000 0.426 21 G N 3.177 111.976 108.800 -0.002 0.000 2.707 21 G HA2 -0.048 3.912 3.960 0.001 0.000 0.686 21 G HA3 -0.048 3.912 3.960 0.001 0.000 0.686 21 G C 0.631 175.547 174.900 0.027 0.000 1.315 21 G CA 0.215 45.352 45.100 0.063 0.000 0.832 21 G HN 1.616 nan 8.290 nan 0.000 0.573 22 S N -0.299 115.420 115.700 0.031 0.000 2.423 22 S HA -0.118 4.352 4.470 0.001 0.000 0.231 22 S C 1.703 176.309 174.600 0.010 0.000 1.014 22 S CA 1.665 59.873 58.200 0.013 0.000 0.965 22 S CB -0.233 62.976 63.200 0.015 0.000 0.785 22 S HN 1.503 nan 8.310 nan 0.000 0.495 23 N N 2.057 120.769 118.700 0.020 0.000 2.370 23 N HA -0.015 4.725 4.740 0.001 0.000 0.198 23 N C -0.644 174.874 175.510 0.014 0.000 1.156 23 N CA 0.104 53.163 53.050 0.015 0.000 0.839 23 N CB -1.046 37.452 38.487 0.018 0.000 0.989 23 N HN 0.329 nan 8.380 nan 0.000 0.468 24 N N 1.209 119.915 118.700 0.011 0.000 2.667 24 N HA -0.184 4.556 4.740 0.001 0.000 0.263 24 N C -1.101 174.416 175.510 0.011 0.000 1.038 24 N CA 0.618 53.671 53.050 0.004 0.000 0.749 24 N CB -1.503 36.984 38.487 -0.001 0.000 0.892 24 N HN 0.621 nan 8.380 nan 0.000 0.546 25 Q N 0.698 120.512 119.800 0.024 0.000 2.293 25 Q HA 0.148 4.488 4.340 0.001 0.000 0.263 25 Q C 0.172 176.179 176.000 0.011 0.000 1.002 25 Q CA 0.159 55.981 55.803 0.032 0.000 0.910 25 Q CB 0.892 29.681 28.738 0.085 0.000 1.185 25 Q HN 0.141 nan 8.270 nan 0.000 0.401 26 K N 3.161 123.565 120.400 0.007 0.000 2.349 26 K HA 0.321 4.641 4.320 0.001 0.000 0.288 26 K C -0.792 175.800 176.600 -0.013 0.000 1.058 26 K CA -0.034 56.251 56.287 -0.003 0.000 0.953 26 K CB 0.474 32.972 32.500 -0.004 0.000 0.997 26 K HN 0.316 nan 8.250 nan 0.000 0.477 27 L N 2.343 123.551 121.223 -0.025 0.000 2.409 27 L HA 0.324 4.664 4.340 0.001 0.000 0.262 27 L C -0.495 176.343 176.870 -0.053 0.000 0.992 27 L CA -0.635 54.178 54.840 -0.045 0.000 0.817 27 L CB 2.029 44.046 42.059 -0.070 0.000 1.350 27 L HN 0.591 nan 8.230 nan 0.000 0.411 28 N N 2.005 120.663 118.700 -0.070 0.000 2.479 28 N HA 0.575 5.315 4.740 0.001 0.000 0.261 28 N C -1.446 174.002 175.510 -0.104 0.000 0.979 28 N CA -0.246 52.761 53.050 -0.072 0.000 0.930 28 N CB 1.804 40.240 38.487 -0.085 0.000 1.172 28 N HN 0.437 nan 8.380 nan 0.000 0.499 29 V N 1.540 121.383 119.914 -0.118 0.000 2.864 29 V HA 0.631 4.751 4.120 0.001 0.000 0.314 29 V C 0.348 176.348 176.094 -0.157 0.000 1.073 29 V CA -1.009 61.180 62.300 -0.186 0.000 0.956 29 V CB 1.447 33.127 31.823 -0.237 0.000 1.023 29 V HN 0.401 nan 8.190 nan 0.000 0.435 30 I N 2.618 123.072 120.570 -0.193 0.000 2.529 30 I HA 0.229 4.400 4.170 0.001 0.000 0.284 30 I C 0.011 176.042 176.117 -0.143 0.000 1.082 30 I CA -0.132 61.085 61.300 -0.138 0.000 1.406 30 I CB 1.429 39.347 38.000 -0.137 0.000 1.405 30 I HN 0.452 nan 8.210 nan 0.000 0.548 31 V N 5.472 125.322 119.914 -0.106 0.000 2.353 31 V HA 0.142 4.262 4.120 0.001 0.000 0.264 31 V C -0.314 175.707 176.094 -0.122 0.000 1.049 31 V CA -0.106 62.110 62.300 -0.141 0.000 0.896 31 V CB 0.935 32.656 31.823 -0.170 0.000 1.025 31 V HN 0.624 nan 8.190 nan 0.000 0.475 32 D N 3.205 123.535 120.400 -0.118 0.000 2.453 32 D HA 0.264 4.904 4.640 0.001 0.000 0.238 32 D C 1.220 177.472 176.300 -0.081 0.000 1.088 32 D CA -0.179 53.778 54.000 -0.072 0.000 0.854 32 D CB 1.908 42.693 40.800 -0.026 0.000 1.076 32 D HN 0.578 nan 8.370 nan 0.000 0.533 33 T N -0.095 114.390 114.554 -0.114 0.000 3.085 33 T HA 0.071 4.421 4.350 0.001 0.000 0.263 33 T C 1.662 176.343 174.700 -0.030 0.000 1.127 33 T CA 0.502 62.512 62.100 -0.149 0.000 1.103 33 T CB 0.108 68.805 68.868 -0.284 0.000 0.921 33 T HN 0.315 nan 8.240 nan 0.000 0.510 34 G N 0.999 109.820 108.800 0.034 0.000 2.985 34 G HA2 0.360 4.320 3.960 0.001 0.000 0.209 34 G HA3 0.360 4.320 3.960 0.001 0.000 0.209 34 G C 0.485 175.467 174.900 0.136 0.000 1.165 34 G CA 0.214 45.369 45.100 0.091 0.000 0.776 34 G HN 0.778 nan 8.290 nan 0.000 0.541 35 S N -1.908 113.876 115.700 0.141 0.000 2.697 35 S HA 0.658 5.128 4.470 0.001 0.000 0.289 35 S C 0.023 174.708 174.600 0.140 0.000 1.149 35 S CA -0.281 58.037 58.200 0.197 0.000 0.850 35 S CB 2.010 65.433 63.200 0.372 0.000 1.151 35 S HN -0.087 nan 8.310 nan 0.000 0.491 36 S N -0.033 115.760 115.700 0.155 0.000 2.780 36 S HA 0.360 4.831 4.470 0.001 0.000 0.248 36 S C -1.141 173.541 174.600 0.136 0.000 1.036 36 S CA -0.403 57.861 58.200 0.107 0.000 1.061 36 S CB -0.145 63.097 63.200 0.069 0.000 1.037 36 S HN 0.763 nan 8.310 nan 0.000 0.584 37 D N 1.400 121.945 120.400 0.240 0.000 2.252 37 D HA 0.531 5.171 4.640 0.001 0.000 0.245 37 D C -0.870 175.566 176.300 0.227 0.000 1.009 37 D CA -0.562 53.622 54.000 0.306 0.000 0.870 37 D CB 1.451 42.532 40.800 0.467 0.000 1.251 37 D HN 0.021 nan 8.370 nan 0.000 0.460 38 L N 3.876 125.185 121.223 0.144 0.000 2.289 38 L HA 0.604 4.944 4.340 0.001 0.000 0.285 38 L C -1.393 175.494 176.870 0.028 0.000 1.049 38 L CA -0.419 54.434 54.840 0.021 0.000 0.804 38 L CB 0.320 42.368 42.059 -0.018 0.000 1.195 38 L HN 0.509 nan 8.230 nan 0.000 0.428 39 W N 5.624 126.875 121.300 -0.081 0.000 3.138 39 W HA 0.721 5.381 4.660 0.000 0.000 0.331 39 W C -1.881 174.597 176.519 -0.069 0.000 1.166 39 W CA -1.146 56.118 57.345 -0.135 0.000 1.212 39 W CB 0.727 30.132 29.460 -0.091 0.000 1.399 39 W HN 0.574 nan 8.180 nan 0.000 0.514 40 V N -0.544 119.514 119.914 0.239 0.000 2.962 40 V HA 0.673 4.793 4.120 0.001 0.000 0.313 40 V C -2.568 173.732 176.094 0.342 0.000 1.099 40 V CA -2.977 59.390 62.300 0.112 0.000 0.971 40 V CB 1.966 33.748 31.823 -0.069 0.000 1.028 40 V HN 0.367 nan 8.190 nan 0.000 0.430 41 P HA 0.218 nan 4.420 nan 0.000 0.276 41 P C -0.666 176.734 177.300 0.166 0.000 1.230 41 P CA 0.281 63.539 63.100 0.262 0.000 0.776 41 P CB 0.802 32.619 31.700 0.195 0.000 0.888 42 D N 1.420 121.891 120.400 0.119 0.000 2.382 42 D HA -0.073 4.567 4.640 0.001 0.000 0.240 42 D C 1.306 177.612 176.300 0.011 0.000 1.146 42 D CA -0.122 53.905 54.000 0.044 0.000 0.897 42 D CB 0.836 41.641 40.800 0.009 0.000 1.197 42 D HN 0.034 nan 8.370 nan 0.000 0.432 43 V N 2.609 122.504 119.914 -0.033 0.000 2.867 43 V HA -0.174 3.947 4.120 0.001 0.000 0.260 43 V C 0.516 176.594 176.094 -0.027 0.000 1.099 43 V CA 1.914 64.196 62.300 -0.031 0.000 1.122 43 V CB -0.749 31.039 31.823 -0.058 0.000 0.708 43 V HN 0.597 nan 8.190 nan 0.000 0.490 44 N N -0.937 117.746 118.700 -0.027 0.000 2.235 44 N HA 0.238 4.979 4.740 0.001 0.000 0.231 44 N C -0.093 175.408 175.510 -0.015 0.000 1.177 44 N CA 0.032 53.069 53.050 -0.021 0.000 0.874 44 N CB 1.368 39.843 38.487 -0.020 0.000 1.097 44 N HN 0.312 nan 8.380 nan 0.000 0.518 45 V N 0.786 120.695 119.914 -0.010 0.000 3.230 45 V HA -0.128 3.993 4.120 0.001 0.000 0.302 45 V C -0.147 175.930 176.094 -0.028 0.000 1.158 45 V CA 0.762 63.057 62.300 -0.008 0.000 1.279 45 V CB 0.861 32.685 31.823 0.003 0.000 0.983 45 V HN 0.234 nan 8.190 nan 0.000 0.506 46 D N 4.126 124.511 120.400 -0.026 0.000 2.467 46 D HA 0.352 4.992 4.640 0.001 0.000 0.220 46 D C -0.425 175.850 176.300 -0.041 0.000 1.103 46 D CA -0.260 53.725 54.000 -0.025 0.000 0.886 46 D CB 0.050 40.846 40.800 -0.006 0.000 1.025 46 D HN 0.815 nan 8.370 nan 0.000 0.514 47 c N 3.706 122.248 118.600 -0.096 0.000 2.663 47 c HA 0.081 4.652 4.570 0.001 0.000 0.398 47 c C 0.583 174.744 174.090 0.118 0.000 1.356 47 c CA -0.607 55.612 56.329 -0.182 0.000 1.629 47 c CB -0.897 41.253 42.510 -0.600 0.000 2.402 47 c HN 0.479 nan 8.230 nan 0.000 0.598 48 Q N 2.158 122.074 119.800 0.193 0.000 2.369 48 Q HA 0.261 4.601 4.340 0.001 0.000 0.247 48 Q C -0.186 176.022 176.000 0.346 0.000 1.083 48 Q CA -0.166 55.763 55.803 0.210 0.000 0.905 48 Q CB 0.661 29.473 28.738 0.123 0.000 1.305 48 Q HN 0.639 nan 8.270 nan 0.000 0.465 49 V N 3.400 123.480 119.914 0.278 0.000 2.479 49 V HA -0.034 4.086 4.120 0.001 0.000 0.281 49 V C 1.266 177.297 176.094 -0.105 0.000 1.031 49 V CA 1.044 63.395 62.300 0.085 0.000 1.038 49 V CB 0.868 32.751 31.823 0.100 0.000 0.981 49 V HN 0.974 nan 8.190 nan 0.000 0.478 50 T N 2.262 116.639 114.554 -0.296 0.000 2.990 50 T HA 0.230 4.580 4.350 0.001 0.000 0.249 50 T C 0.227 174.420 174.700 -0.844 0.000 1.039 50 T CA 0.159 61.957 62.100 -0.503 0.000 1.036 50 T CB 0.102 68.646 68.868 -0.540 0.000 0.994 50 T HN 0.360 nan 8.240 nan 0.000 0.489 51 Y N 1.255 121.467 120.300 -0.147 0.000 2.587 51 Y HA 0.578 5.128 4.550 0.000 0.000 0.337 51 Y C 1.701 177.547 175.900 -0.090 0.000 1.065 51 Y CA -1.120 56.913 58.100 -0.112 0.000 1.126 51 Y CB 1.966 40.348 38.460 -0.130 0.000 1.279 51 Y HN -0.022 nan 8.280 nan 0.000 0.489 52 S N -0.876 114.908 115.700 0.140 0.000 2.414 52 S HA -0.135 4.335 4.470 0.001 0.000 0.227 52 S C 0.862 175.494 174.600 0.054 0.000 1.022 52 S CA 1.133 59.373 58.200 0.067 0.000 0.958 52 S CB -0.251 62.983 63.200 0.058 0.000 0.797 52 S HN 0.809 nan 8.310 nan 0.000 0.493 53 D N 0.954 121.388 120.400 0.056 0.000 2.349 53 D HA 0.022 4.662 4.640 0.001 0.000 0.224 53 D C 0.334 176.641 176.300 0.012 0.000 1.029 53 D CA 0.068 54.078 54.000 0.017 0.000 0.879 53 D CB -0.438 40.350 40.800 -0.019 0.000 0.906 53 D HN 0.392 nan 8.370 nan 0.000 0.528 54 Q N 0.941 120.750 119.800 0.016 0.000 2.267 54 Q HA 0.288 4.628 4.340 0.001 0.000 0.255 54 Q C 0.218 176.257 176.000 0.066 0.000 0.923 54 Q CA -0.328 55.464 55.803 -0.017 0.000 0.925 54 Q CB 1.335 29.958 28.738 -0.191 0.000 1.195 54 Q HN 0.262 nan 8.270 nan 0.000 0.417 55 T N -1.282 113.354 114.554 0.136 0.000 2.816 55 T HA 0.348 4.698 4.350 0.001 0.000 0.282 55 T C 1.134 175.987 174.700 0.255 0.000 0.993 55 T CA -0.190 62.003 62.100 0.154 0.000 0.994 55 T CB 1.099 70.043 68.868 0.127 0.000 1.025 55 T HN 0.617 nan 8.240 nan 0.000 0.529 56 A N 0.827 123.750 122.820 0.171 0.000 2.015 56 A HA 0.010 4.331 4.320 0.001 0.000 0.219 56 A C 1.512 179.159 177.584 0.105 0.000 1.163 56 A CA 1.341 53.474 52.037 0.158 0.000 0.646 56 A CB -0.743 18.306 19.000 0.082 0.000 0.806 56 A HN 0.940 nan 8.150 nan 0.000 0.448 57 D N -1.033 119.412 120.400 0.075 0.000 2.559 57 D HA 0.093 4.733 4.640 0.001 0.000 0.234 57 D C 0.931 177.206 176.300 -0.042 0.000 1.226 57 D CA -0.273 53.710 54.000 -0.030 0.000 0.830 57 D CB -1.169 39.629 40.800 -0.004 0.000 1.028 57 D HN 0.473 nan 8.370 nan 0.000 0.492 58 F N 0.906 120.880 119.950 0.039 0.000 2.147 58 F HA -0.254 4.273 4.527 0.000 0.000 0.301 58 F C 1.996 177.826 175.800 0.049 0.000 1.084 58 F CA 0.906 58.932 58.000 0.042 0.000 1.268 58 F CB -1.151 37.882 39.000 0.054 0.000 1.009 58 F HN 0.190 nan 8.300 nan 0.000 0.486 59 c N 0.887 118.963 118.600 -0.874 0.000 2.551 59 c HA 0.318 4.889 4.570 0.001 0.000 0.284 59 c C 1.301 175.278 174.090 -0.189 0.000 1.329 59 c CA -0.441 55.584 56.329 -0.507 0.000 1.683 59 c CB -1.646 40.412 42.510 -0.754 0.000 1.730 59 c HN 0.557 nan 8.230 nan 0.000 0.591 60 K N 0.062 120.385 120.400 -0.129 0.000 2.438 60 K HA 0.144 4.464 4.320 0.001 0.000 0.205 60 K C 0.836 177.419 176.600 -0.028 0.000 1.033 60 K CA -0.089 56.163 56.287 -0.058 0.000 1.089 60 K CB -0.071 32.398 32.500 -0.053 0.000 0.857 60 K HN 0.444 nan 8.250 nan 0.000 0.522 61 Q N 0.777 120.567 119.800 -0.017 0.000 2.451 61 Q HA 0.060 4.400 4.340 0.001 0.000 0.206 61 Q C 0.755 176.745 176.000 -0.017 0.000 0.947 61 Q CA 0.673 56.473 55.803 -0.006 0.000 0.937 61 Q CB 0.228 28.976 28.738 0.017 0.000 1.025 61 Q HN 0.121 nan 8.270 nan 0.000 0.511 62 K N 0.385 120.770 120.400 -0.024 0.000 2.514 62 K HA 0.343 4.664 4.320 0.001 0.000 0.207 62 K C 0.230 176.806 176.600 -0.041 0.000 1.035 62 K CA 0.287 56.549 56.287 -0.041 0.000 1.113 62 K CB 1.195 33.664 32.500 -0.052 0.000 0.846 62 K HN 0.219 nan 8.250 nan 0.000 0.491 63 G N 1.186 109.970 108.800 -0.026 0.000 2.629 63 G HA2 -0.170 3.791 3.960 0.001 0.000 0.686 63 G HA3 -0.170 3.791 3.960 0.001 0.000 0.686 63 G C -0.510 174.392 174.900 0.003 0.000 1.232 63 G CA -0.599 44.493 45.100 -0.014 0.000 0.803 63 G HN 0.123 nan 8.290 nan 0.000 0.638 64 T N -1.757 112.811 114.554 0.023 0.000 2.896 64 T HA 0.666 5.016 4.350 0.001 0.000 0.297 64 T C -1.061 173.705 174.700 0.110 0.000 1.108 64 T CA -0.773 61.358 62.100 0.052 0.000 1.004 64 T CB 2.444 71.329 68.868 0.028 0.000 1.159 64 T HN 1.728 nan 8.240 nan 0.000 0.499 65 Y N 1.350 121.622 120.300 -0.046 0.000 2.341 65 Y HA 0.608 5.158 4.550 0.000 0.000 0.337 65 Y C -1.010 174.835 175.900 -0.091 0.000 1.014 65 Y CA -1.477 56.578 58.100 -0.076 0.000 1.111 65 Y CB 1.610 40.010 38.460 -0.101 0.000 1.194 65 Y HN 0.833 nan 8.280 nan 0.000 0.462 66 D N 8.399 128.607 120.400 -0.320 0.000 2.404 66 D HA 0.370 5.010 4.640 0.001 0.000 0.267 66 D C -2.206 173.718 176.300 -0.626 0.000 1.194 66 D CA -2.505 51.249 54.000 -0.410 0.000 0.910 66 D CB 1.533 42.232 40.800 -0.168 0.000 1.090 66 D HN 0.277 nan 8.370 nan 0.000 0.511 67 P HA -0.159 nan 4.420 nan 0.000 0.219 67 P C 1.393 178.538 177.300 -0.259 0.000 1.146 67 P CA 0.882 63.516 63.100 -0.776 0.000 0.808 67 P CB 0.127 31.311 31.700 -0.861 0.000 0.779 68 S N -0.670 114.908 115.700 -0.204 0.000 2.447 68 S HA -0.038 4.432 4.470 0.001 0.000 0.233 68 S C 2.160 176.720 174.600 -0.066 0.000 1.006 68 S CA 1.244 59.390 58.200 -0.089 0.000 0.957 68 S CB -1.708 61.448 63.200 -0.073 0.000 0.773 68 S HN 0.218 nan 8.310 nan 0.000 0.507 69 G N 0.396 109.146 108.800 -0.083 0.000 2.650 69 G HA2 0.144 4.104 3.960 0.001 0.000 0.214 69 G HA3 0.144 4.104 3.960 0.001 0.000 0.214 69 G C 0.435 175.329 174.900 -0.010 0.000 1.136 69 G CA 0.338 45.414 45.100 -0.040 0.000 0.789 69 G HN 0.561 nan 8.290 nan 0.000 0.536 70 S N 0.174 115.873 115.700 -0.003 0.000 2.438 70 S HA 0.362 4.832 4.470 0.001 0.000 0.293 70 S C 1.629 176.247 174.600 0.030 0.000 1.141 70 S CA 0.191 58.413 58.200 0.037 0.000 1.080 70 S CB 1.270 64.527 63.200 0.095 0.000 0.978 70 S HN 0.295 nan 8.310 nan 0.000 0.479 71 S N 4.086 119.801 115.700 0.025 0.000 2.515 71 S HA 0.070 4.541 4.470 0.001 0.000 0.231 71 S C 1.240 175.858 174.600 0.029 0.000 0.987 71 S CA 0.576 58.789 58.200 0.021 0.000 0.936 71 S CB -0.115 63.093 63.200 0.013 0.000 0.766 71 S HN 0.852 nan 8.310 nan 0.000 0.528 72 A N 1.175 124.020 122.820 0.041 0.000 2.431 72 A HA 0.496 4.816 4.320 0.001 0.000 0.239 72 A C 0.910 178.537 177.584 0.072 0.000 1.230 72 A CA 0.120 52.184 52.037 0.044 0.000 0.928 72 A CB -0.196 18.823 19.000 0.031 0.000 1.006 72 A HN 0.627 nan 8.150 nan 0.000 0.520 73 S N 0.041 115.803 115.700 0.103 0.000 2.549 73 S HA 0.339 4.809 4.470 0.001 0.000 0.283 73 S C -0.216 174.489 174.600 0.174 0.000 1.320 73 S CA -0.202 58.104 58.200 0.177 0.000 1.058 73 S CB 0.877 64.202 63.200 0.209 0.000 0.882 73 S HN 0.425 nan 8.310 nan 0.000 0.498 74 Q N 1.488 121.407 119.800 0.198 0.000 2.381 74 Q HA 0.173 4.513 4.340 0.001 0.000 0.263 74 Q C -1.260 174.737 176.000 -0.006 0.000 1.030 74 Q CA -0.539 55.318 55.803 0.091 0.000 0.772 74 Q CB 1.058 29.820 28.738 0.041 0.000 1.232 74 Q HN 0.780 nan 8.270 nan 0.000 0.476 75 D N 3.722 124.028 120.400 -0.158 0.000 2.382 75 D HA -0.005 4.635 4.640 0.001 0.000 0.259 75 D C 0.444 176.507 176.300 -0.395 0.000 1.224 75 D CA 0.304 53.919 54.000 -0.641 0.000 0.894 75 D CB 0.887 41.425 40.800 -0.436 0.000 1.127 75 D HN 0.642 nan 8.370 nan 0.000 0.487 76 L N 3.383 124.349 121.223 -0.429 0.000 2.591 76 L HA 0.057 4.397 4.340 0.001 0.000 0.228 76 L C 0.708 177.472 176.870 -0.175 0.000 1.133 76 L CA -0.212 54.497 54.840 -0.219 0.000 0.880 76 L CB -0.391 41.571 42.059 -0.161 0.000 1.033 76 L HN 0.456 nan 8.230 nan 0.000 0.450 77 N N 1.005 119.573 118.700 -0.219 0.000 2.716 77 N HA -0.149 4.591 4.740 0.001 0.000 0.250 77 N C -0.241 175.223 175.510 -0.076 0.000 1.033 77 N CA 1.127 54.098 53.050 -0.132 0.000 0.727 77 N CB -1.263 37.169 38.487 -0.091 0.000 0.950 77 N HN 0.264 nan 8.380 nan 0.000 0.541 78 T N 0.824 115.339 114.554 -0.066 0.000 2.886 78 T HA 0.423 4.774 4.350 0.001 0.000 0.292 78 T C -2.419 172.302 174.700 0.035 0.000 1.012 78 T CA -1.020 61.073 62.100 -0.011 0.000 0.982 78 T CB 3.248 72.112 68.868 -0.007 0.000 1.018 78 T HN -0.053 nan 8.240 nan 0.000 0.451 79 P HA 0.436 nan 4.420 nan 0.000 0.278 79 P C -1.214 176.169 177.300 0.138 0.000 1.238 79 P CA -0.494 62.651 63.100 0.076 0.000 0.794 79 P CB 0.653 32.370 31.700 0.029 0.000 0.955 80 F N 2.387 122.338 119.950 0.001 0.000 2.529 80 F HA 0.610 5.137 4.527 0.001 0.000 0.320 80 F C -0.670 175.109 175.800 -0.035 0.000 1.118 80 F CA -0.640 57.361 58.000 0.002 0.000 0.915 80 F CB 1.954 40.971 39.000 0.027 0.000 1.161 80 F HN 0.167 nan 8.300 nan 0.000 0.445 81 K N 7.710 127.489 120.400 -1.036 0.000 2.535 81 K HA 0.553 4.873 4.320 0.001 0.000 0.251 81 K C -2.116 173.893 176.600 -0.986 0.000 0.942 81 K CA -0.669 55.114 56.287 -0.840 0.000 0.798 81 K CB 2.418 34.685 32.500 -0.388 0.000 1.267 81 K HN 0.856 nan 8.250 nan 0.000 0.434 82 I N 1.454 121.550 120.570 -0.789 0.000 2.686 82 I HA 0.597 4.767 4.170 0.001 0.000 0.295 82 I C -0.920 174.920 176.117 -0.462 0.000 1.114 82 I CA -0.548 60.404 61.300 -0.579 0.000 1.038 82 I CB 2.148 39.879 38.000 -0.449 0.000 1.238 82 I HN 0.694 nan 8.210 nan 0.000 0.420 83 G N 5.304 113.829 108.800 -0.459 0.000 2.513 83 G HA2 0.584 4.545 3.960 0.001 0.000 0.317 83 G HA3 0.584 4.545 3.960 0.001 0.000 0.317 83 G C -1.865 172.802 174.900 -0.389 0.000 1.277 83 G CA -0.253 44.659 45.100 -0.313 0.000 0.955 83 G HN 0.488 nan 8.290 nan 0.000 0.484 84 Y N 0.421 120.738 120.300 0.028 0.000 2.596 84 Y HA 0.485 5.036 4.550 0.001 0.000 0.326 84 Y C 1.864 177.778 175.900 0.023 0.000 1.167 84 Y CA 0.333 58.461 58.100 0.048 0.000 1.246 84 Y CB 1.439 39.951 38.460 0.086 0.000 1.347 84 Y HN 0.588 nan 8.280 nan 0.000 0.515 85 G N 0.051 108.975 108.800 0.206 0.000 2.550 85 G HA2 -0.303 3.658 3.960 0.001 0.000 0.222 85 G HA3 -0.303 3.658 3.960 0.001 0.000 0.222 85 G C 0.878 175.803 174.900 0.043 0.000 1.113 85 G CA 1.565 46.716 45.100 0.084 0.000 0.748 85 G HN 0.785 nan 8.290 nan 0.000 0.585 86 D N -1.131 119.315 120.400 0.076 0.000 2.369 86 D HA 0.233 4.874 4.640 0.001 0.000 0.211 86 D C 1.615 177.954 176.300 0.064 0.000 1.077 86 D CA 0.741 54.773 54.000 0.054 0.000 0.842 86 D CB -0.294 40.545 40.800 0.066 0.000 0.947 86 D HN 0.587 nan 8.370 nan 0.000 0.509 87 G N 0.180 109.026 108.800 0.076 0.000 2.175 87 G HA2 -0.258 3.703 3.960 0.001 0.000 0.244 87 G HA3 -0.258 3.703 3.960 0.001 0.000 0.244 87 G C 0.240 175.189 174.900 0.081 0.000 0.982 87 G CA 0.152 45.286 45.100 0.056 0.000 0.641 87 G HN 0.387 nan 8.290 nan 0.000 0.527 88 S N 0.596 116.384 115.700 0.145 0.000 2.549 88 S HA 0.640 5.110 4.470 0.001 0.000 0.279 88 S C 0.517 175.252 174.600 0.226 0.000 1.321 88 S CA 0.492 58.800 58.200 0.181 0.000 1.054 88 S CB 1.548 64.879 63.200 0.219 0.000 0.899 88 S HN 1.636 nan 8.310 nan 0.000 0.497 89 S N 1.657 117.435 115.700 0.130 0.000 2.661 89 S HA 0.840 5.311 4.470 0.001 0.000 0.285 89 S C -0.914 173.656 174.600 -0.050 0.000 1.138 89 S CA -0.822 57.395 58.200 0.027 0.000 0.855 89 S CB 1.767 64.929 63.200 -0.064 0.000 1.136 89 S HN 0.485 nan 8.310 nan 0.000 0.484 90 S N 0.798 116.380 115.700 -0.197 0.000 2.546 90 S HA 0.669 5.139 4.470 0.001 0.000 0.274 90 S C -1.629 172.814 174.600 -0.261 0.000 1.121 90 S CA -0.934 57.056 58.200 -0.350 0.000 0.887 90 S CB 1.682 64.361 63.200 -0.870 0.000 1.094 90 S HN 0.818 nan 8.310 nan 0.000 0.474 91 Q N 0.607 120.313 119.800 -0.157 0.000 2.331 91 Q HA 0.857 5.197 4.340 0.001 0.000 0.272 91 Q C -0.265 175.766 176.000 0.053 0.000 1.062 91 Q CA -1.281 54.481 55.803 -0.068 0.000 0.806 91 Q CB 2.226 30.915 28.738 -0.081 0.000 1.312 91 Q HN 0.771 nan 8.270 nan 0.000 0.431 92 G N 0.753 109.665 108.800 0.186 0.000 2.578 92 G HA2 0.677 4.637 3.960 0.001 0.000 0.302 92 G HA3 0.677 4.637 3.960 0.001 0.000 0.302 92 G C -1.281 173.763 174.900 0.240 0.000 1.243 92 G CA -0.120 45.099 45.100 0.199 0.000 0.843 92 G HN 0.844 nan 8.290 nan 0.000 0.486 93 T N -1.364 113.338 114.554 0.246 0.000 2.893 93 T HA 0.716 5.067 4.350 0.001 0.000 0.291 93 T C -0.332 174.514 174.700 0.245 0.000 1.028 93 T CA -0.629 61.599 62.100 0.214 0.000 0.995 93 T CB 1.711 70.673 68.868 0.158 0.000 1.051 93 T HN 0.474 nan 8.240 nan 0.000 0.470 94 L N 2.507 123.803 121.223 0.123 0.000 2.371 94 L HA 0.507 4.847 4.340 0.001 0.000 0.272 94 L C -0.741 176.139 176.870 0.015 0.000 1.124 94 L CA -0.582 54.293 54.840 0.058 0.000 0.816 94 L CB 0.406 42.443 42.059 -0.038 0.000 1.129 94 L HN 0.698 nan 8.230 nan 0.000 0.448 95 Y N 1.372 121.645 120.300 -0.045 0.000 2.705 95 Y HA 0.511 5.061 4.550 0.000 0.000 0.332 95 Y C -0.438 175.435 175.900 -0.044 0.000 1.157 95 Y CA -1.105 56.993 58.100 -0.003 0.000 1.091 95 Y CB 1.756 40.276 38.460 0.101 0.000 1.301 95 Y HN 0.327 nan 8.280 nan 0.000 0.488 96 K N 0.945 121.465 120.400 0.200 0.000 2.443 96 K HA 0.485 4.805 4.320 0.001 0.000 0.252 96 K C -1.770 174.899 176.600 0.115 0.000 0.933 96 K CA -0.671 55.666 56.287 0.082 0.000 0.792 96 K CB 2.135 34.654 32.500 0.033 0.000 1.185 96 K HN 0.629 nan 8.250 nan 0.000 0.425 97 D N 0.004 120.435 120.400 0.052 0.000 2.713 97 D HA 0.214 4.855 4.640 0.001 0.000 0.306 97 D C -1.266 175.030 176.300 -0.007 0.000 1.299 97 D CA -0.298 53.731 54.000 0.049 0.000 0.823 97 D CB 2.065 42.913 40.800 0.080 0.000 1.353 97 D HN 0.326 nan 8.370 nan 0.000 0.447 98 T N 0.571 115.119 114.554 -0.010 0.000 2.817 98 T HA 0.538 4.888 4.350 0.001 0.000 0.293 98 T C -0.240 174.419 174.700 -0.067 0.000 0.964 98 T CA -0.335 61.742 62.100 -0.039 0.000 1.085 98 T CB 0.896 69.746 68.868 -0.029 0.000 0.921 98 T HN 0.132 nan 8.240 nan 0.000 0.502 99 V N 2.631 122.492 119.914 -0.087 0.000 2.540 99 V HA 0.825 4.945 4.120 0.001 0.000 0.302 99 V C 0.513 176.503 176.094 -0.173 0.000 1.035 99 V CA -0.714 61.532 62.300 -0.091 0.000 0.873 99 V CB 1.952 33.751 31.823 -0.039 0.000 0.992 99 V HN 1.031 nan 8.190 nan 0.000 0.428 100 G N 3.285 111.998 108.800 -0.144 0.000 2.533 100 G HA2 0.928 4.889 3.960 0.001 0.000 0.304 100 G HA3 0.928 4.889 3.960 0.001 0.000 0.304 100 G C -1.430 173.393 174.900 -0.128 0.000 1.263 100 G CA -0.630 44.307 45.100 -0.270 0.000 0.964 100 G HN 0.970 nan 8.290 nan 0.000 0.479 101 F N -2.279 117.648 119.950 -0.038 0.000 2.765 101 F HA 0.543 5.070 4.527 0.001 0.000 0.313 101 F C 0.561 176.364 175.800 0.005 0.000 1.136 101 F CA -0.844 57.147 58.000 -0.015 0.000 0.952 101 F CB 0.802 39.793 39.000 -0.015 0.000 1.268 101 F HN 1.637 nan 8.300 nan 0.000 0.441 102 G N 0.495 109.471 108.800 0.293 0.000 2.258 102 G HA2 0.250 4.210 3.960 0.001 0.000 0.274 102 G HA3 0.250 4.210 3.960 0.001 0.000 0.274 102 G C 1.381 176.336 174.900 0.091 0.000 1.021 102 G CA 1.274 46.502 45.100 0.213 0.000 0.798 102 G HN 2.948 nan 8.290 nan 0.000 0.507 103 G N -3.247 105.573 108.800 0.034 0.000 2.155 103 G HA2 -0.018 3.942 3.960 0.001 0.000 0.257 103 G HA3 -0.018 3.942 3.960 0.001 0.000 0.257 103 G C 0.468 175.335 174.900 -0.055 0.000 0.983 103 G CA 0.797 45.893 45.100 -0.006 0.000 0.676 103 G HN 1.620 nan 8.290 nan 0.000 0.528 104 V N -0.680 119.159 119.914 -0.126 0.000 3.103 104 V HA 0.920 5.040 4.120 0.001 0.000 0.318 104 V C 0.282 176.181 176.094 -0.324 0.000 1.114 104 V CA 0.067 62.242 62.300 -0.209 0.000 1.020 104 V CB 2.159 33.851 31.823 -0.218 0.000 1.085 104 V HN 0.579 nan 8.190 nan 0.000 0.446 105 S N 1.449 116.974 115.700 -0.293 0.000 2.543 105 S HA 0.670 5.140 4.470 0.001 0.000 0.271 105 S C -1.267 173.194 174.600 -0.232 0.000 1.148 105 S CA -0.579 57.452 58.200 -0.282 0.000 0.914 105 S CB 1.170 64.271 63.200 -0.165 0.000 1.096 105 S HN 0.663 nan 8.310 nan 0.000 0.471 106 I N 0.777 121.211 120.570 -0.227 0.000 2.509 106 I HA 0.760 4.930 4.170 0.001 0.000 0.293 106 I C -0.878 175.184 176.117 -0.092 0.000 1.020 106 I CA -1.035 60.179 61.300 -0.143 0.000 1.088 106 I CB 1.759 39.681 38.000 -0.129 0.000 1.267 106 I HN 0.251 nan 8.210 nan 0.000 0.430 107 K N 3.348 123.713 120.400 -0.058 0.000 2.123 107 K HA 0.430 4.750 4.320 0.001 0.000 0.259 107 K C -0.185 176.405 176.600 -0.016 0.000 0.960 107 K CA -0.470 55.797 56.287 -0.034 0.000 0.872 107 K CB 0.576 33.060 32.500 -0.027 0.000 1.079 107 K HN 0.715 nan 8.250 nan 0.000 0.440 108 N N 1.413 120.110 118.700 -0.005 0.000 2.714 108 N HA -0.220 4.520 4.740 0.001 0.000 0.253 108 N C -0.980 174.533 175.510 0.006 0.000 1.024 108 N CA 0.583 53.637 53.050 0.006 0.000 0.726 108 N CB -0.968 37.524 38.487 0.008 0.000 0.908 108 N HN 0.548 nan 8.380 nan 0.000 0.542 109 Q N 0.122 119.921 119.800 -0.001 0.000 2.256 109 Q HA 0.490 4.831 4.340 0.001 0.000 0.254 109 Q C -0.512 175.478 176.000 -0.016 0.000 0.916 109 Q CA -0.556 55.249 55.803 0.004 0.000 0.932 109 Q CB 1.315 30.052 28.738 -0.001 0.000 1.207 109 Q HN 0.152 nan 8.270 nan 0.000 0.426 110 V N 6.517 126.408 119.914 -0.040 0.000 2.508 110 V HA 0.315 4.435 4.120 0.001 0.000 0.281 110 V C -0.136 175.868 176.094 -0.150 0.000 1.041 110 V CA -0.009 62.182 62.300 -0.181 0.000 1.016 110 V CB -0.332 31.168 31.823 -0.539 0.000 0.984 110 V HN 0.755 nan 8.190 nan 0.000 0.478 111 L N 3.708 124.853 121.223 -0.130 0.000 2.479 111 L HA 1.053 5.394 4.340 0.001 0.000 0.255 111 L C -0.427 176.364 176.870 -0.133 0.000 1.026 111 L CA -0.934 53.832 54.840 -0.122 0.000 0.842 111 L CB 2.002 43.984 42.059 -0.128 0.000 1.444 111 L HN 0.499 nan 8.230 nan 0.000 0.409 112 A N 0.101 122.790 122.820 -0.218 0.000 2.317 112 A HA 0.635 4.956 4.320 0.001 0.000 0.327 112 A C -1.111 176.486 177.584 0.022 0.000 1.178 112 A CA -0.258 51.643 52.037 -0.227 0.000 0.817 112 A CB 0.830 19.267 19.000 -0.938 0.000 1.189 112 A HN 0.841 nan 8.150 nan 0.000 0.489 113 D N 2.034 122.525 120.400 0.152 0.000 2.359 113 D HA 0.411 5.051 4.640 0.001 0.000 0.230 113 D C -0.782 175.618 176.300 0.166 0.000 1.118 113 D CA 0.076 54.179 54.000 0.172 0.000 0.844 113 D CB 1.012 41.805 40.800 -0.012 0.000 1.059 113 D HN 0.174 nan 8.370 nan 0.000 0.493 114 V N 4.988 125.007 119.914 0.175 0.000 2.383 114 V HA 0.142 4.263 4.120 0.001 0.000 0.275 114 V C 0.710 176.848 176.094 0.073 0.000 1.036 114 V CA -0.371 61.996 62.300 0.111 0.000 0.889 114 V CB 1.609 33.457 31.823 0.043 0.000 0.985 114 V HN 0.645 nan 8.190 nan 0.000 0.459 115 D N 2.055 122.483 120.400 0.047 0.000 2.271 115 D HA 0.057 4.697 4.640 0.001 0.000 0.206 115 D C 0.779 177.080 176.300 0.002 0.000 0.967 115 D CA 0.832 54.848 54.000 0.026 0.000 0.867 115 D CB 0.903 41.722 40.800 0.032 0.000 0.960 115 D HN 0.517 nan 8.370 nan 0.000 0.509 116 S N -0.626 115.064 115.700 -0.017 0.000 2.572 116 S HA 0.479 4.949 4.470 0.001 0.000 0.274 116 S C -1.095 173.467 174.600 -0.064 0.000 1.150 116 S CA -0.445 57.737 58.200 -0.030 0.000 0.944 116 S CB 1.979 65.166 63.200 -0.021 0.000 1.071 116 S HN -0.020 nan 8.310 nan 0.000 0.479 117 T N 1.380 115.911 114.554 -0.039 0.000 2.886 117 T HA 0.457 4.807 4.350 0.001 0.000 0.330 117 T C 0.374 175.131 174.700 0.096 0.000 1.488 117 T CA 0.084 62.168 62.100 -0.028 0.000 1.054 117 T CB 1.154 69.960 68.868 -0.103 0.000 1.348 117 T HN 0.836 nan 8.240 nan 0.000 0.489 118 S N 1.905 117.700 115.700 0.158 0.000 2.556 118 S HA 0.379 4.850 4.470 0.001 0.000 0.216 118 S C 0.637 175.479 174.600 0.404 0.000 0.970 118 S CA -0.319 58.062 58.200 0.300 0.000 0.912 118 S CB -0.445 62.864 63.200 0.182 0.000 0.790 118 S HN 0.632 nan 8.310 nan 0.000 0.504 119 I N 2.661 123.437 120.570 0.344 0.000 2.428 119 I HA 0.231 4.401 4.170 0.001 0.000 0.289 119 I C 0.463 176.818 176.117 0.397 0.000 1.019 119 I CA -0.537 60.995 61.300 0.386 0.000 1.351 119 I CB 1.021 39.301 38.000 0.468 0.000 1.412 119 I HN -0.054 nan 8.210 nan 0.000 0.513 120 D N 3.219 123.835 120.400 0.361 0.000 2.263 120 D HA -0.127 4.514 4.640 0.001 0.000 0.208 120 D C 0.350 176.729 176.300 0.132 0.000 0.971 120 D CA 1.171 55.348 54.000 0.294 0.000 0.867 120 D CB 0.120 41.060 40.800 0.233 0.000 0.929 120 D HN 0.648 nan 8.370 nan 0.000 0.492 121 Q N -1.691 118.164 119.800 0.091 0.000 2.687 121 Q HA 0.497 4.838 4.340 0.001 0.000 0.295 121 Q C -0.193 175.639 176.000 -0.281 0.000 0.920 121 Q CA -1.159 54.617 55.803 -0.045 0.000 0.766 121 Q CB 0.726 29.417 28.738 -0.079 0.000 1.467 121 Q HN -0.025 nan 8.270 nan 0.000 0.415 122 G N 0.648 109.144 108.800 -0.507 0.000 2.664 122 G HA2 0.454 4.415 3.960 0.001 0.000 0.242 122 G HA3 0.454 4.415 3.960 0.001 0.000 0.242 122 G C -0.478 173.801 174.900 -1.035 0.000 1.225 122 G CA -0.496 43.917 45.100 -1.145 0.000 0.849 122 G HN 0.487 nan 8.290 nan 0.000 0.581 123 I N 0.195 119.947 120.570 -1.363 0.000 2.533 123 I HA 0.202 4.372 4.170 0.001 0.000 0.290 123 I C -0.989 174.866 176.117 -0.435 0.000 1.056 123 I CA -0.802 60.072 61.300 -0.710 0.000 1.057 123 I CB 2.258 39.972 38.000 -0.477 0.000 1.240 123 I HN 0.283 nan 8.210 nan 0.000 0.423 124 L N 6.391 127.459 121.223 -0.258 0.000 2.287 124 L HA 0.593 4.933 4.340 0.001 0.000 0.280 124 L C 0.259 177.069 176.870 -0.101 0.000 1.055 124 L CA 0.022 54.761 54.840 -0.169 0.000 0.863 124 L CB 0.681 42.627 42.059 -0.189 0.000 1.245 124 L HN 0.615 nan 8.230 nan 0.000 0.432 125 G N 3.797 112.587 108.800 -0.017 0.000 2.349 125 G HA2 0.449 4.409 3.960 0.001 0.000 0.281 125 G HA3 0.449 4.409 3.960 0.001 0.000 0.281 125 G C 0.401 175.297 174.900 -0.007 0.000 1.182 125 G CA 0.048 45.166 45.100 0.030 0.000 0.899 125 G HN 0.893 nan 8.290 nan 0.000 0.455 126 V N 1.379 121.259 119.914 -0.057 0.000 3.085 126 V HA 0.513 4.633 4.120 0.001 0.000 0.345 126 V C 1.079 177.180 176.094 0.013 0.000 1.397 126 V CA 0.116 62.382 62.300 -0.057 0.000 1.165 126 V CB -0.249 31.413 31.823 -0.268 0.000 1.153 126 V HN 0.664 nan 8.190 nan 0.000 0.495 127 G N -0.658 108.143 108.800 0.002 0.000 2.494 127 G HA2 0.422 4.383 3.960 0.001 0.000 0.270 127 G HA3 0.422 4.383 3.960 0.001 0.000 0.270 127 G C -0.662 174.233 174.900 -0.007 0.000 1.423 127 G CA -0.735 44.343 45.100 -0.036 0.000 1.055 127 G HN 0.248 nan 8.290 nan 0.000 0.536 128 Y N 0.189 120.518 120.300 0.048 0.000 2.683 128 Y HA 0.044 4.595 4.550 0.001 0.000 0.340 128 Y C 2.147 178.041 175.900 -0.010 0.000 1.245 128 Y CA 0.520 58.635 58.100 0.025 0.000 1.485 128 Y CB 0.922 39.395 38.460 0.021 0.000 1.328 128 Y HN 0.638 nan 8.280 nan 0.000 0.603 129 K N -1.412 119.079 120.400 0.152 0.000 2.362 129 K HA -0.114 4.207 4.320 0.001 0.000 0.200 129 K C 1.272 177.859 176.600 -0.021 0.000 1.046 129 K CA 1.545 57.822 56.287 -0.015 0.000 0.952 129 K CB -0.382 32.087 32.500 -0.053 0.000 0.753 129 K HN 0.710 nan 8.250 nan 0.000 0.466 130 T N -1.755 112.822 114.554 0.038 0.000 3.098 130 T HA -0.096 4.254 4.350 0.001 0.000 0.266 130 T C 1.230 175.945 174.700 0.026 0.000 1.145 130 T CA 0.881 62.983 62.100 0.003 0.000 1.092 130 T CB -0.347 68.490 68.868 -0.052 0.000 0.908 130 T HN 0.421 nan 8.240 nan 0.000 0.526 131 N N 0.520 119.259 118.700 0.065 0.000 2.282 131 N HA 0.099 4.839 4.740 0.001 0.000 0.240 131 N C -0.729 174.816 175.510 0.059 0.000 1.182 131 N CA -0.193 52.898 53.050 0.069 0.000 0.874 131 N CB 0.552 39.111 38.487 0.120 0.000 1.126 131 N HN 0.530 nan 8.380 nan 0.000 0.516 132 E N -0.208 120.008 120.200 0.027 0.000 2.383 132 E HA 0.167 4.518 4.350 0.001 0.000 0.264 132 E C 0.500 177.166 176.600 0.110 0.000 1.050 132 E CA -0.165 56.268 56.400 0.056 0.000 0.896 132 E CB 1.170 30.827 29.700 -0.071 0.000 0.982 132 E HN 0.234 nan 8.360 nan 0.000 0.424 133 A N 2.262 125.194 122.820 0.187 0.000 2.169 133 A HA 0.125 4.445 4.320 0.001 0.000 0.210 133 A C 1.907 179.623 177.584 0.220 0.000 1.168 133 A CA 0.639 52.738 52.037 0.102 0.000 0.813 133 A CB -0.026 18.947 19.000 -0.045 0.000 0.861 133 A HN 0.712 nan 8.150 nan 0.000 0.481 134 G N -0.967 108.151 108.800 0.530 0.000 2.534 134 G HA2 0.372 4.332 3.960 0.001 0.000 0.217 134 G HA3 0.372 4.332 3.960 0.001 0.000 0.217 134 G C 0.942 176.114 174.900 0.453 0.000 1.128 134 G CA 0.940 46.433 45.100 0.654 0.000 0.784 134 G HN 1.469 nan 8.290 nan 0.000 0.542 135 G N -1.206 107.818 108.800 0.373 0.000 2.181 135 G HA2 0.180 4.141 3.960 0.001 0.000 0.098 135 G HA3 0.180 4.141 3.960 0.001 0.000 0.098 135 G C -0.425 174.608 174.900 0.222 0.000 1.237 135 G CA 0.353 45.611 45.100 0.262 0.000 1.238 135 G HN 0.873 nan 8.290 nan 0.000 0.468 136 S N 0.650 116.502 115.700 0.254 0.000 2.664 136 S HA 0.756 5.227 4.470 0.001 0.000 0.262 136 S C -0.702 174.019 174.600 0.201 0.000 1.229 136 S CA 0.030 58.307 58.200 0.128 0.000 1.151 136 S CB -0.287 62.965 63.200 0.086 0.000 1.054 136 S HN 1.548 nan 8.310 nan 0.000 0.483 137 Y N 0.191 120.527 120.300 0.061 0.000 2.829 137 Y HA 0.695 5.245 4.550 0.001 0.000 0.322 137 Y C -1.182 174.752 175.900 0.057 0.000 1.357 137 Y CA -1.515 56.617 58.100 0.053 0.000 1.081 137 Y CB 0.187 38.679 38.460 0.052 0.000 1.339 137 Y HN 0.181 nan 8.280 nan 0.000 0.469 138 D N 2.517 123.048 120.400 0.219 0.000 2.336 138 D HA 0.165 4.806 4.640 0.001 0.000 0.249 138 D C -0.307 176.094 176.300 0.168 0.000 1.213 138 D CA -0.020 54.050 54.000 0.117 0.000 0.870 138 D CB 0.390 41.265 40.800 0.125 0.000 1.076 138 D HN 0.620 nan 8.370 nan 0.000 0.483 139 N N 0.768 119.464 118.700 -0.006 0.000 2.366 139 N HA 0.031 4.772 4.740 0.001 0.000 0.277 139 N C 1.182 176.742 175.510 0.084 0.000 1.275 139 N CA -0.660 52.425 53.050 0.060 0.000 0.964 139 N CB 0.050 38.505 38.487 -0.053 0.000 1.167 139 N HN 0.030 nan 8.380 nan 0.000 0.568 140 V N 0.095 120.049 119.914 0.067 0.000 2.282 140 V HA -0.164 3.956 4.120 0.001 0.000 0.249 140 V C -0.767 175.319 176.094 -0.014 0.000 1.057 140 V CA 2.195 64.507 62.300 0.021 0.000 1.032 140 V CB -1.743 30.067 31.823 -0.022 0.000 0.645 140 V HN 0.646 nan 8.190 nan 0.000 0.447 141 P HA -0.084 nan 4.420 nan 0.000 0.217 141 P C 1.913 179.260 177.300 0.079 0.000 1.150 141 P CA 1.160 64.308 63.100 0.080 0.000 0.832 141 P CB -0.077 31.762 31.700 0.233 0.000 0.787 142 V N -0.418 119.537 119.914 0.070 0.000 2.307 142 V HA -0.219 3.901 4.120 0.001 0.000 0.245 142 V C 2.369 178.492 176.094 0.050 0.000 1.045 142 V CA 2.520 64.858 62.300 0.063 0.000 1.024 142 V CB -1.777 30.080 31.823 0.057 0.000 0.651 142 V HN 0.171 nan 8.190 nan 0.000 0.449 143 T N 0.337 114.918 114.554 0.044 0.000 2.788 143 T HA -0.125 4.225 4.350 0.001 0.000 0.268 143 T C 1.895 176.598 174.700 0.005 0.000 1.044 143 T CA 1.408 63.526 62.100 0.029 0.000 1.139 143 T CB -0.283 68.604 68.868 0.032 0.000 0.867 143 T HN 0.268 nan 8.240 nan 0.000 0.454 144 L N 0.548 121.767 121.223 -0.008 0.000 2.012 144 L HA -0.147 4.193 4.340 0.001 0.000 0.210 144 L C 2.692 179.569 176.870 0.011 0.000 1.073 144 L CA 1.545 56.370 54.840 -0.024 0.000 0.748 144 L CB -0.408 41.628 42.059 -0.038 0.000 0.891 144 L HN 0.218 nan 8.230 nan 0.000 0.431 145 K N 0.400 120.821 120.400 0.036 0.000 2.031 145 K HA -0.226 4.095 4.320 0.001 0.000 0.205 145 K C 2.213 178.832 176.600 0.031 0.000 1.049 145 K CA 1.306 57.619 56.287 0.045 0.000 0.939 145 K CB 0.085 32.621 32.500 0.060 0.000 0.717 145 K HN -0.044 nan 8.250 nan 0.000 0.438 146 K N 0.966 121.384 120.400 0.030 0.000 2.020 146 K HA -0.181 4.139 4.320 0.001 0.000 0.212 146 K C 1.572 178.181 176.600 0.015 0.000 1.050 146 K CA 1.880 58.182 56.287 0.025 0.000 0.929 146 K CB 0.051 32.567 32.500 0.028 0.000 0.714 146 K HN 0.223 nan 8.250 nan 0.000 0.443 147 Q N -0.804 119.000 119.800 0.006 0.000 2.387 147 Q HA 0.093 4.433 4.340 0.001 0.000 0.211 147 Q C 0.530 176.528 176.000 -0.003 0.000 0.952 147 Q CA 0.431 56.232 55.803 -0.004 0.000 0.957 147 Q CB 0.344 29.070 28.738 -0.020 0.000 1.002 147 Q HN 0.627 nan 8.270 nan 0.000 0.502 148 G N 0.290 109.095 108.800 0.007 0.000 2.180 148 G HA2 -0.322 3.638 3.960 0.001 0.000 0.263 148 G HA3 -0.322 3.638 3.960 0.001 0.000 0.263 148 G C 0.850 175.756 174.900 0.010 0.000 0.989 148 G CA 0.544 45.651 45.100 0.011 0.000 0.692 148 G HN 0.364 nan 8.290 nan 0.000 0.526 149 V N 0.307 120.222 119.914 0.003 0.000 2.427 149 V HA 0.095 4.215 4.120 0.001 0.000 0.248 149 V C 1.616 177.730 176.094 0.033 0.000 1.051 149 V CA 2.190 64.491 62.300 0.001 0.000 1.048 149 V CB -0.413 31.394 31.823 -0.027 0.000 0.666 149 V HN 0.799 nan 8.190 nan 0.000 0.456 150 I N -3.925 116.675 120.570 0.050 0.000 2.892 150 I HA 0.785 4.956 4.170 0.001 0.000 0.306 150 I C 0.595 176.750 176.117 0.064 0.000 1.078 150 I CA -0.661 60.685 61.300 0.078 0.000 1.032 150 I CB 2.044 40.120 38.000 0.127 0.000 1.229 150 I HN -0.152 nan 8.210 nan 0.000 0.435 151 A N 3.153 126.010 122.820 0.063 0.000 2.195 151 A HA 0.287 4.607 4.320 0.001 0.000 0.210 151 A C 0.747 178.363 177.584 0.053 0.000 1.165 151 A CA 0.568 52.635 52.037 0.050 0.000 0.806 151 A CB 0.038 19.064 19.000 0.043 0.000 0.847 151 A HN 0.745 nan 8.150 nan 0.000 0.482 152 K N -0.316 120.124 120.400 0.068 0.000 2.527 152 K HA 0.257 4.578 4.320 0.001 0.000 0.260 152 K C -1.628 175.022 176.600 0.084 0.000 0.937 152 K CA -0.720 55.606 56.287 0.064 0.000 0.826 152 K CB 1.142 33.673 32.500 0.052 0.000 1.359 152 K HN 0.037 nan 8.250 nan 0.000 0.434 153 N N 2.129 120.874 118.700 0.075 0.000 2.868 153 N HA 0.344 5.085 4.740 0.001 0.000 0.252 153 N C -1.876 173.657 175.510 0.038 0.000 1.130 153 N CA -0.039 53.068 53.050 0.095 0.000 1.026 153 N CB 0.595 39.137 38.487 0.092 0.000 1.335 153 N HN 0.632 nan 8.380 nan 0.000 0.516 154 A N 2.356 125.206 122.820 0.049 0.000 2.574 154 A HA 0.669 4.989 4.320 0.001 0.000 0.297 154 A C -1.886 175.703 177.584 0.009 0.000 1.062 154 A CA -0.722 51.263 52.037 -0.087 0.000 0.686 154 A CB 1.008 19.979 19.000 -0.048 0.000 1.285 154 A HN 0.481 nan 8.150 nan 0.000 0.403 155 Y N -1.359 118.961 120.300 0.033 0.000 2.552 155 Y HA 0.807 5.358 4.550 0.000 0.000 0.337 155 Y C -0.360 175.516 175.900 -0.041 0.000 1.094 155 Y CA -1.232 56.819 58.100 -0.082 0.000 1.028 155 Y CB 0.988 39.234 38.460 -0.356 0.000 1.321 155 Y HN 0.449 nan 8.280 nan 0.000 0.456 156 S N 2.379 118.145 115.700 0.110 0.000 2.509 156 S HA 0.681 5.151 4.470 0.001 0.000 0.297 156 S C -1.403 173.145 174.600 -0.086 0.000 1.118 156 S CA -0.618 57.579 58.200 -0.005 0.000 1.074 156 S CB 1.485 64.717 63.200 0.053 0.000 1.038 156 S HN 0.671 nan 8.310 nan 0.000 0.498 157 L N 3.482 124.574 121.223 -0.218 0.000 2.356 157 L HA 0.556 4.897 4.340 0.001 0.000 0.277 157 L C -1.598 175.069 176.870 -0.339 0.000 0.996 157 L CA -0.537 54.184 54.840 -0.198 0.000 0.822 157 L CB 1.187 43.226 42.059 -0.033 0.000 1.256 157 L HN 0.722 nan 8.230 nan 0.000 0.413 158 Y N 5.493 125.594 120.300 -0.331 0.000 2.555 158 Y HA 0.411 4.962 4.550 0.000 0.000 0.326 158 Y C -0.067 175.727 175.900 -0.178 0.000 0.984 158 Y CA -0.657 57.322 58.100 -0.203 0.000 1.298 158 Y CB 0.910 39.380 38.460 0.017 0.000 1.094 158 Y HN 0.678 nan 8.280 nan 0.000 0.500 159 L N 3.399 124.337 121.223 -0.475 0.000 2.313 159 L HA -0.029 4.311 4.340 0.001 0.000 0.214 159 L C 0.759 177.316 176.870 -0.523 0.000 1.119 159 L CA 0.651 55.116 54.840 -0.624 0.000 0.809 159 L CB -0.341 41.260 42.059 -0.763 0.000 0.933 159 L HN 0.772 nan 8.230 nan 0.000 0.449 160 N N -0.206 118.053 118.700 -0.734 0.000 6.627 160 N HA -0.195 4.545 4.740 0.001 0.000 0.413 160 N C -0.078 175.171 175.510 -0.435 0.000 0.988 160 N CA 0.749 53.403 53.050 -0.660 0.000 1.716 160 N CB -0.253 37.965 38.487 -0.449 0.000 0.767 160 N HN 0.234 nan 8.380 nan 0.000 0.427 161 S N 0.235 115.444 115.700 -0.819 0.000 2.579 161 S HA 0.367 4.837 4.470 0.001 0.000 0.275 161 S C -1.339 173.067 174.600 -0.323 0.000 1.345 161 S CA -0.094 57.626 58.200 -0.799 0.000 1.031 161 S CB 1.429 64.004 63.200 -1.042 0.000 0.892 161 S HN 0.517 nan 8.310 nan 0.000 0.529 162 P HA -0.125 nan 4.420 nan 0.000 0.218 162 P C 0.359 177.593 177.300 -0.109 0.000 1.146 162 P CA 1.330 64.363 63.100 -0.112 0.000 0.813 162 P CB -0.107 31.539 31.700 -0.090 0.000 0.778 163 D N -0.861 119.457 120.400 -0.137 0.000 2.339 163 D HA 0.149 4.789 4.640 0.001 0.000 0.217 163 D C 0.958 177.199 176.300 -0.100 0.000 1.050 163 D CA 0.059 53.997 54.000 -0.104 0.000 0.856 163 D CB 0.228 40.972 40.800 -0.093 0.000 0.922 163 D HN 0.132 nan 8.370 nan 0.000 0.518 164 A N 0.847 123.592 122.820 -0.125 0.000 2.386 164 A HA 0.478 4.798 4.320 0.001 0.000 0.248 164 A C 1.326 178.883 177.584 -0.045 0.000 1.082 164 A CA 0.179 52.163 52.037 -0.089 0.000 0.789 164 A CB 0.882 19.812 19.000 -0.117 0.000 1.025 164 A HN 0.137 nan 8.150 nan 0.000 0.490 165 A N 1.056 123.863 122.820 -0.020 0.000 2.030 165 A HA 0.384 4.704 4.320 0.001 0.000 0.215 165 A C 1.206 178.803 177.584 0.020 0.000 1.164 165 A CA 1.671 53.707 52.037 -0.002 0.000 0.697 165 A CB -0.373 18.635 19.000 0.014 0.000 0.827 165 A HN 1.477 nan 8.150 nan 0.000 0.457 166 T N -4.762 109.802 114.554 0.016 0.000 2.883 166 T HA 0.675 5.025 4.350 0.001 0.000 0.296 166 T C -0.088 174.628 174.700 0.027 0.000 1.117 166 T CA -0.108 61.993 62.100 0.002 0.000 1.006 166 T CB 1.572 70.410 68.868 -0.050 0.000 1.191 166 T HN 0.769 nan 8.240 nan 0.000 0.508 167 G N -0.536 108.277 108.800 0.020 0.000 3.135 167 G HA2 0.684 4.644 3.960 0.001 0.000 0.278 167 G HA3 0.684 4.644 3.960 0.001 0.000 0.278 167 G C -1.765 173.160 174.900 0.041 0.000 1.302 167 G CA -0.832 44.276 45.100 0.014 0.000 0.880 167 G HN 0.884 nan 8.290 nan 0.000 0.574 168 Q N -1.194 118.648 119.800 0.071 0.000 2.435 168 Q HA 0.631 4.971 4.340 0.001 0.000 0.282 168 Q C -1.887 174.080 176.000 -0.056 0.000 1.020 168 Q CA -0.658 55.160 55.803 0.025 0.000 0.820 168 Q CB 2.891 31.697 28.738 0.113 0.000 1.436 168 Q HN 0.632 nan 8.270 nan 0.000 0.395 169 I N 3.736 124.224 120.570 -0.136 0.000 2.436 169 I HA 0.539 4.710 4.170 0.001 0.000 0.289 169 I C -1.507 174.454 176.117 -0.261 0.000 1.010 169 I CA -0.876 60.255 61.300 -0.282 0.000 1.098 169 I CB 1.033 38.729 38.000 -0.506 0.000 1.266 169 I HN 0.657 nan 8.210 nan 0.000 0.434 170 I N 7.916 128.361 120.570 -0.208 0.000 2.382 170 I HA 0.282 4.452 4.170 0.001 0.000 0.285 170 I C -0.949 175.121 176.117 -0.079 0.000 1.007 170 I CA -0.492 60.765 61.300 -0.072 0.000 1.142 170 I CB 0.998 39.026 38.000 0.047 0.000 1.289 170 I HN 0.407 nan 8.210 nan 0.000 0.453 171 F N 3.893 123.912 119.950 0.116 0.000 2.438 171 F HA 0.385 4.913 4.527 0.000 0.000 0.356 171 F C 1.504 177.386 175.800 0.136 0.000 1.099 171 F CA 0.207 58.302 58.000 0.158 0.000 1.185 171 F CB 1.019 40.107 39.000 0.147 0.000 1.115 171 F HN 0.745 nan 8.300 nan 0.000 0.526 172 G N 2.033 111.008 108.800 0.293 0.000 2.155 172 G HA2 -0.034 3.926 3.960 0.001 0.000 0.257 172 G HA3 -0.034 3.926 3.960 0.001 0.000 0.257 172 G C 0.217 175.196 174.900 0.132 0.000 0.983 172 G CA 0.011 45.222 45.100 0.185 0.000 0.676 172 G HN 1.291 nan 8.290 nan 0.000 0.528 173 G N -2.347 106.529 108.800 0.126 0.000 2.682 173 G HA2 0.772 4.732 3.960 0.001 0.000 0.290 173 G HA3 0.772 4.732 3.960 0.001 0.000 0.290 173 G C -1.490 173.479 174.900 0.114 0.000 1.425 173 G CA 0.024 45.185 45.100 0.102 0.000 0.807 173 G HN 1.051 nan 8.290 nan 0.000 0.482 174 V N 0.300 120.282 119.914 0.113 0.000 2.841 174 V HA 0.480 4.600 4.120 0.001 0.000 0.310 174 V C -1.410 174.745 176.094 0.100 0.000 1.090 174 V CA -0.753 61.647 62.300 0.167 0.000 0.930 174 V CB 2.200 34.113 31.823 0.149 0.000 1.014 174 V HN 0.758 nan 8.190 nan 0.000 0.425 175 D N 2.835 123.292 120.400 0.095 0.000 2.443 175 D HA 0.249 4.889 4.640 0.001 0.000 0.221 175 D C 0.663 176.802 176.300 -0.269 0.000 1.097 175 D CA -0.205 53.746 54.000 -0.081 0.000 0.865 175 D CB 0.815 41.564 40.800 -0.085 0.000 1.034 175 D HN 0.481 nan 8.370 nan 0.000 0.511 176 N N 2.242 120.827 118.700 -0.192 0.000 2.571 176 N HA -0.068 4.672 4.740 0.001 0.000 0.189 176 N C 1.139 176.313 175.510 -0.561 0.000 1.154 176 N CA 0.176 53.041 53.050 -0.310 0.000 0.907 176 N CB 0.487 38.889 38.487 -0.142 0.000 0.977 176 N HN 0.427 nan 8.380 nan 0.000 0.449 177 A N 0.382 122.946 122.820 -0.427 0.000 2.178 177 A HA 0.060 4.380 4.320 0.001 0.000 0.211 177 A C 1.840 179.156 177.584 -0.448 0.000 1.157 177 A CA 0.673 52.477 52.037 -0.387 0.000 0.780 177 A CB 0.130 18.980 19.000 -0.250 0.000 0.828 177 A HN -0.073 nan 8.150 nan 0.000 0.476 178 K N -0.243 119.825 120.400 -0.554 0.000 2.476 178 K HA 0.190 4.511 4.320 0.001 0.000 0.196 178 K C -0.732 175.713 176.600 -0.257 0.000 1.025 178 K CA 0.093 56.121 56.287 -0.431 0.000 1.138 178 K CB -0.314 31.882 32.500 -0.507 0.000 0.860 178 K HN 0.748 nan 8.250 nan 0.000 0.515 179 Y N -4.736 115.401 120.300 -0.271 0.000 2.597 179 Y HA 0.622 5.173 4.550 0.001 0.000 0.340 179 Y C -0.436 175.392 175.900 -0.120 0.000 1.097 179 Y CA -1.584 56.424 58.100 -0.153 0.000 1.037 179 Y CB 0.853 39.240 38.460 -0.123 0.000 1.305 179 Y HN -0.335 nan 8.280 nan 0.000 0.463 180 S N 1.081 116.836 115.700 0.091 0.000 2.565 180 S HA 0.714 5.184 4.470 0.001 0.000 0.290 180 S C 0.507 175.199 174.600 0.153 0.000 1.150 180 S CA 0.004 58.229 58.200 0.042 0.000 1.058 180 S CB 0.975 64.185 63.200 0.015 0.000 1.032 180 S HN 1.600 nan 8.310 nan 0.000 0.510 181 G N 2.206 111.064 108.800 0.097 0.000 2.528 181 G HA2 -0.177 3.784 3.960 0.001 0.000 0.262 181 G HA3 -0.177 3.784 3.960 0.001 0.000 0.262 181 G C -0.157 174.862 174.900 0.198 0.000 1.200 181 G CA -0.102 45.062 45.100 0.107 0.000 0.951 181 G HN 1.661 nan 8.290 nan 0.000 0.566 182 S N -0.941 114.841 115.700 0.136 0.000 2.599 182 S HA 0.725 5.196 4.470 0.001 0.000 0.287 182 S C -0.530 174.033 174.600 -0.061 0.000 1.105 182 S CA -0.881 57.390 58.200 0.117 0.000 0.899 182 S CB 2.135 65.379 63.200 0.073 0.000 1.100 182 S HN 1.186 nan 8.310 nan 0.000 0.482 183 L N 1.705 122.794 121.223 -0.223 0.000 2.453 183 L HA 0.427 4.768 4.340 0.001 0.000 0.272 183 L C -0.251 176.541 176.870 -0.129 0.000 1.182 183 L CA -0.044 54.631 54.840 -0.274 0.000 0.858 183 L CB -0.068 41.784 42.059 -0.344 0.000 1.120 183 L HN 0.686 nan 8.230 nan 0.000 0.474 184 I N 3.288 123.792 120.570 -0.110 0.000 2.362 184 I HA 0.410 4.581 4.170 0.001 0.000 0.289 184 I C 0.220 176.286 176.117 -0.086 0.000 0.994 184 I CA -0.520 60.741 61.300 -0.065 0.000 1.158 184 I CB 1.591 39.575 38.000 -0.027 0.000 1.315 184 I HN 0.674 nan 8.210 nan 0.000 0.451 185 A N 8.137 130.915 122.820 -0.069 0.000 2.366 185 A HA 0.772 5.092 4.320 0.001 0.000 0.272 185 A C -0.519 177.030 177.584 -0.058 0.000 1.135 185 A CA -0.207 51.785 52.037 -0.076 0.000 0.804 185 A CB 0.283 19.249 19.000 -0.057 0.000 1.064 185 A HN 0.701 nan 8.150 nan 0.000 0.499 186 L N 3.681 124.858 121.223 -0.075 0.000 2.354 186 L HA 0.509 4.849 4.340 0.001 0.000 0.269 186 L C -2.358 174.491 176.870 -0.036 0.000 1.005 186 L CA -2.373 52.438 54.840 -0.048 0.000 0.819 186 L CB 2.427 44.447 42.059 -0.065 0.000 1.311 186 L HN 0.438 nan 8.230 nan 0.000 0.423 187 P HA 0.091 nan 4.420 nan 0.000 0.276 187 P C -0.444 176.868 177.300 0.020 0.000 1.235 187 P CA -0.239 62.866 63.100 0.008 0.000 0.772 187 P CB 1.012 32.722 31.700 0.016 0.000 0.871 188 V N 3.979 123.917 119.914 0.040 0.000 2.479 188 V HA 0.024 4.145 4.120 0.001 0.000 0.281 188 V C 1.643 177.777 176.094 0.067 0.000 1.031 188 V CA 0.707 63.052 62.300 0.075 0.000 1.038 188 V CB 0.102 32.018 31.823 0.154 0.000 0.981 188 V HN 0.705 nan 8.190 nan 0.000 0.478 189 T N 0.589 115.182 114.554 0.065 0.000 3.312 189 T HA 0.297 4.647 4.350 0.001 0.000 0.251 189 T C 0.300 175.029 174.700 0.048 0.000 1.012 189 T CA 0.192 62.322 62.100 0.051 0.000 0.925 189 T CB -0.076 68.823 68.868 0.052 0.000 1.049 189 T HN 0.636 nan 8.240 nan 0.000 0.583 190 S N 0.412 116.143 115.700 0.052 0.000 2.565 190 S HA 0.299 4.769 4.470 0.001 0.000 0.269 190 S C -0.059 174.525 174.600 -0.028 0.000 1.153 190 S CA -0.343 57.875 58.200 0.030 0.000 0.835 190 S CB 1.605 64.845 63.200 0.066 0.000 1.122 190 S HN 0.321 nan 8.310 nan 0.000 0.462 191 D N 1.882 122.229 120.400 -0.089 0.000 2.305 191 D HA -0.010 4.631 4.640 0.001 0.000 0.206 191 D C 1.063 177.157 176.300 -0.343 0.000 0.974 191 D CA 0.293 54.157 54.000 -0.228 0.000 0.871 191 D CB 0.042 40.751 40.800 -0.153 0.000 0.947 191 D HN 0.698 nan 8.370 nan 0.000 0.516 192 R N -0.296 120.136 120.500 -0.113 0.000 2.509 192 R HA 0.364 4.704 4.340 0.001 0.000 0.297 192 R C 0.027 176.482 176.300 0.258 0.000 0.951 192 R CA -0.400 55.704 56.100 0.008 0.000 1.103 192 R CB 0.682 30.993 30.300 0.018 0.000 1.283 192 R HN -0.033 nan 8.270 nan 0.000 0.534 193 E N 1.455 121.817 120.200 0.269 0.000 2.293 193 E HA 0.310 4.660 4.350 0.001 0.000 0.270 193 E C -0.991 175.786 176.600 0.295 0.000 0.879 193 E CA -0.891 55.671 56.400 0.269 0.000 0.756 193 E CB 2.769 32.561 29.700 0.153 0.000 1.208 193 E HN 0.038 nan 8.360 nan 0.000 0.428 194 L N 3.691 125.036 121.223 0.204 0.000 2.384 194 L HA 0.253 4.593 4.340 0.001 0.000 0.258 194 L C 0.286 177.243 176.870 0.145 0.000 1.266 194 L CA 0.259 55.201 54.840 0.170 0.000 1.162 194 L CB -0.614 41.536 42.059 0.152 0.000 1.375 194 L HN 0.187 nan 8.230 nan 0.000 0.420 195 R N 3.005 123.582 120.500 0.127 0.000 2.832 195 R HA 0.845 5.185 4.340 0.001 0.000 0.271 195 R C -0.574 175.765 176.300 0.066 0.000 0.996 195 R CA -0.867 55.287 56.100 0.090 0.000 0.977 195 R CB 2.672 33.027 30.300 0.092 0.000 1.168 195 R HN 0.371 nan 8.270 nan 0.000 0.482 196 I N -3.004 117.600 120.570 0.058 0.000 3.102 196 I HA 0.435 4.605 4.170 0.001 0.000 0.310 196 I C -0.602 175.591 176.117 0.127 0.000 1.246 196 I CA -1.035 60.300 61.300 0.058 0.000 0.979 196 I CB 2.346 40.336 38.000 -0.018 0.000 1.267 196 I HN 0.271 nan 8.210 nan 0.000 0.451 197 S N 2.413 118.201 115.700 0.146 0.000 2.523 197 S HA 0.524 4.995 4.470 0.001 0.000 0.275 197 S C -0.539 174.206 174.600 0.241 0.000 1.281 197 S CA -0.375 57.920 58.200 0.157 0.000 1.050 197 S CB 0.768 64.036 63.200 0.114 0.000 0.937 197 S HN 0.462 nan 8.310 nan 0.000 0.492 198 L N 4.489 125.792 121.223 0.134 0.000 2.294 198 L HA 0.593 4.933 4.340 0.001 0.000 0.283 198 L C 0.974 177.819 176.870 -0.041 0.000 1.015 198 L CA 0.041 54.878 54.840 -0.005 0.000 0.831 198 L CB 0.711 42.749 42.059 -0.034 0.000 1.217 198 L HN 0.713 nan 8.230 nan 0.000 0.420 199 G N 2.853 111.612 108.800 -0.069 0.000 2.403 199 G HA2 0.149 4.109 3.960 0.001 0.000 0.216 199 G HA3 0.149 4.109 3.960 0.001 0.000 0.216 199 G C 0.267 175.115 174.900 -0.087 0.000 1.154 199 G CA 0.838 45.906 45.100 -0.053 0.000 0.784 199 G HN 0.813 nan 8.290 nan 0.000 0.538 200 S N -2.402 113.212 115.700 -0.144 0.000 2.595 200 S HA 0.572 5.043 4.470 0.001 0.000 0.270 200 S C -1.629 172.823 174.600 -0.248 0.000 1.145 200 S CA -0.806 57.297 58.200 -0.162 0.000 0.825 200 S CB 2.080 65.200 63.200 -0.134 0.000 1.107 200 S HN 0.388 nan 8.310 nan 0.000 0.461 201 V N 1.017 120.760 119.914 -0.285 0.000 2.735 201 V HA 0.692 4.812 4.120 0.001 0.000 0.310 201 V C -0.644 175.229 176.094 -0.368 0.000 1.061 201 V CA -0.446 61.585 62.300 -0.448 0.000 0.913 201 V CB 1.752 33.254 31.823 -0.535 0.000 1.005 201 V HN 0.968 nan 8.190 nan 0.000 0.428 202 E N 2.720 122.694 120.200 -0.377 0.000 2.220 202 E HA 0.570 4.921 4.350 0.001 0.000 0.256 202 E C -1.906 174.508 176.600 -0.309 0.000 0.881 202 E CA -0.344 55.886 56.400 -0.283 0.000 0.766 202 E CB 2.074 31.664 29.700 -0.184 0.000 1.187 202 E HN 0.499 nan 8.360 nan 0.000 0.419 203 V N 3.034 122.734 119.914 -0.357 0.000 2.350 203 V HA 0.204 4.324 4.120 0.001 0.000 0.285 203 V C 0.235 176.157 176.094 -0.288 0.000 1.014 203 V CA -0.691 61.362 62.300 -0.412 0.000 0.831 203 V CB 1.204 32.592 31.823 -0.724 0.000 1.000 203 V HN 0.847 nan 8.190 nan 0.000 0.433 204 S N 3.990 119.578 115.700 -0.185 0.000 3.783 204 S HA -0.168 4.302 4.470 0.001 0.000 0.360 204 S C 1.500 176.036 174.600 -0.107 0.000 1.006 204 S CA 1.337 59.464 58.200 -0.122 0.000 1.115 204 S CB -1.320 61.802 63.200 -0.130 0.000 0.893 204 S HN 2.221 nan 8.310 nan 0.000 0.475 205 G N 0.503 109.244 108.800 -0.098 0.000 2.328 205 G HA2 -0.373 3.587 3.960 0.001 0.000 0.256 205 G HA3 -0.373 3.587 3.960 0.001 0.000 0.256 205 G C -0.022 174.816 174.900 -0.103 0.000 1.014 205 G CA 0.964 46.015 45.100 -0.083 0.000 0.620 205 G HN 0.830 nan 8.290 nan 0.000 0.530 206 K N 1.720 122.039 120.400 -0.136 0.000 2.276 206 K HA 0.489 4.809 4.320 0.001 0.000 0.285 206 K C -0.398 176.096 176.600 -0.177 0.000 1.062 206 K CA -0.038 56.159 56.287 -0.149 0.000 0.918 206 K CB 0.355 32.751 32.500 -0.173 0.000 1.055 206 K HN 0.083 nan 8.250 nan 0.000 0.477 207 T N 5.540 120.005 114.554 -0.148 0.000 2.743 207 T HA 0.338 4.689 4.350 0.001 0.000 0.293 207 T C 0.031 174.636 174.700 -0.159 0.000 0.945 207 T CA -0.379 61.628 62.100 -0.156 0.000 1.030 207 T CB 0.276 69.074 68.868 -0.117 0.000 0.912 207 T HN 0.444 nan 8.240 nan 0.000 0.483 208 I N 3.971 124.426 120.570 -0.192 0.000 2.330 208 I HA 0.274 4.444 4.170 0.001 0.000 0.289 208 I C 0.362 176.392 176.117 -0.145 0.000 1.001 208 I CA -0.820 60.375 61.300 -0.175 0.000 1.193 208 I CB 1.193 39.059 38.000 -0.225 0.000 1.345 208 I HN 0.504 nan 8.210 nan 0.000 0.461 209 N N 3.751 122.387 118.700 -0.106 0.000 2.470 209 N HA 0.102 4.842 4.740 0.001 0.000 0.268 209 N C 0.717 176.186 175.510 -0.069 0.000 1.136 209 N CA -0.118 52.883 53.050 -0.082 0.000 0.961 209 N CB 0.874 39.324 38.487 -0.061 0.000 1.067 209 N HN 0.669 nan 8.380 nan 0.000 0.468 210 T N -0.641 113.876 114.554 -0.062 0.000 3.134 210 T HA 0.170 4.521 4.350 0.001 0.000 0.260 210 T C -0.179 174.514 174.700 -0.013 0.000 1.027 210 T CA -0.457 61.622 62.100 -0.034 0.000 0.913 210 T CB -0.307 68.542 68.868 -0.031 0.000 1.046 210 T HN 0.607 nan 8.240 nan 0.000 0.553 211 D N 3.145 123.534 120.400 -0.017 0.000 2.701 211 D HA -0.165 4.475 4.640 0.001 0.000 0.235 211 D C -0.327 175.978 176.300 0.009 0.000 1.155 211 D CA 0.703 54.700 54.000 -0.004 0.000 0.649 211 D CB -1.364 39.438 40.800 0.002 0.000 1.050 211 D HN 0.568 nan 8.370 nan 0.000 0.425 212 N N -1.705 117.002 118.700 0.010 0.000 2.721 212 N HA -0.219 4.521 4.740 0.001 0.000 0.249 212 N C 0.246 175.782 175.510 0.042 0.000 1.072 212 N CA 0.883 53.951 53.050 0.030 0.000 0.710 212 N CB -1.421 37.084 38.487 0.031 0.000 0.993 212 N HN 0.435 nan 8.380 nan 0.000 0.547 213 V N 0.739 120.678 119.914 0.041 0.000 2.763 213 V HA -0.042 4.078 4.120 0.001 0.000 0.306 213 V C 0.453 176.589 176.094 0.070 0.000 1.059 213 V CA 0.200 62.532 62.300 0.053 0.000 1.138 213 V CB 0.665 32.522 31.823 0.056 0.000 0.940 213 V HN 0.145 nan 8.190 nan 0.000 0.489 214 D N 5.609 126.051 120.400 0.070 0.000 2.347 214 D HA 0.330 4.971 4.640 0.001 0.000 0.235 214 D C -0.179 176.172 176.300 0.084 0.000 1.149 214 D CA 0.076 54.123 54.000 0.079 0.000 0.850 214 D CB 1.535 42.376 40.800 0.069 0.000 1.061 214 D HN 0.567 nan 8.370 nan 0.000 0.487 215 V N 0.383 120.355 119.914 0.097 0.000 2.532 215 V HA 0.472 4.592 4.120 0.001 0.000 0.295 215 V C -0.130 176.007 176.094 0.072 0.000 1.041 215 V CA -1.149 61.202 62.300 0.084 0.000 0.926 215 V CB 1.725 33.596 31.823 0.081 0.000 0.992 215 V HN 0.258 nan 8.190 nan 0.000 0.457 216 L N 5.265 126.531 121.223 0.072 0.000 2.305 216 L HA 0.475 4.815 4.340 0.001 0.000 0.281 216 L C -0.199 176.719 176.870 0.079 0.000 1.085 216 L CA -0.061 54.830 54.840 0.086 0.000 0.813 216 L CB 0.699 42.814 42.059 0.092 0.000 1.157 216 L HN 0.699 nan 8.230 nan 0.000 0.436 217 L N 5.125 126.414 121.223 0.111 0.000 2.352 217 L HA 0.308 4.648 4.340 0.001 0.000 0.272 217 L C -0.594 176.400 176.870 0.206 0.000 1.109 217 L CA -0.296 54.629 54.840 0.141 0.000 0.952 217 L CB 0.227 42.354 42.059 0.113 0.000 1.314 217 L HN 0.608 nan 8.230 nan 0.000 0.427 218 D N 0.847 121.332 120.400 0.142 0.000 2.392 218 D HA 0.115 4.755 4.640 0.001 0.000 0.228 218 D C 1.227 177.579 176.300 0.087 0.000 1.074 218 D CA -0.231 53.834 54.000 0.108 0.000 0.838 218 D CB 1.660 42.520 40.800 0.100 0.000 1.067 218 D HN 0.432 nan 8.370 nan 0.000 0.511 219 S N 1.724 117.453 115.700 0.048 0.000 2.419 219 S HA -0.064 4.406 4.470 0.001 0.000 0.233 219 S C 1.823 176.450 174.600 0.044 0.000 1.016 219 S CA 0.704 58.912 58.200 0.015 0.000 0.974 219 S CB -0.069 63.093 63.200 -0.064 0.000 0.786 219 S HN 0.432 nan 8.310 nan 0.000 0.492 220 G N 0.362 109.182 108.800 0.033 0.000 3.088 220 G HA2 0.297 4.257 3.960 0.001 0.000 0.212 220 G HA3 0.297 4.257 3.960 0.001 0.000 0.212 220 G C 0.050 174.980 174.900 0.050 0.000 1.173 220 G CA 0.022 45.137 45.100 0.026 0.000 0.779 220 G HN 0.478 nan 8.290 nan 0.000 0.540 221 T N 0.145 114.749 114.554 0.084 0.000 2.792 221 T HA 0.353 4.703 4.350 0.001 0.000 0.280 221 T C 1.357 176.125 174.700 0.115 0.000 0.990 221 T CA -0.390 61.782 62.100 0.121 0.000 0.960 221 T CB 1.910 70.879 68.868 0.169 0.000 0.939 221 T HN -0.005 nan 8.240 nan 0.000 0.439 222 T N 3.414 118.031 114.554 0.104 0.000 2.737 222 T HA 0.031 4.381 4.350 0.001 0.000 0.265 222 T C 1.260 175.971 174.700 0.018 0.000 1.038 222 T CA 1.150 63.284 62.100 0.057 0.000 1.144 222 T CB -0.296 68.593 68.868 0.034 0.000 0.866 222 T HN 0.722 nan 8.240 nan 0.000 0.434 223 I N -1.222 119.348 120.570 -0.000 0.000 3.861 223 I HA 0.583 4.754 4.170 0.001 0.000 0.262 223 I C -0.640 175.381 176.117 -0.160 0.000 1.269 223 I CA -1.095 60.130 61.300 -0.125 0.000 1.140 223 I CB 1.430 39.299 38.000 -0.219 0.000 1.424 223 I HN -0.269 nan 8.210 nan 0.000 0.527 224 T N 0.599 114.939 114.554 -0.356 0.000 2.829 224 T HA 0.612 4.962 4.350 0.001 0.000 0.280 224 T C -1.473 172.786 174.700 -0.734 0.000 0.999 224 T CA -0.121 61.722 62.100 -0.427 0.000 0.983 224 T CB 0.833 69.439 68.868 -0.437 0.000 0.968 224 T HN 0.395 nan 8.240 nan 0.000 0.446 225 Y N 1.885 122.062 120.300 -0.205 0.000 2.457 225 Y HA 0.686 5.236 4.550 0.001 0.000 0.343 225 Y C -0.337 175.577 175.900 0.024 0.000 0.994 225 Y CA -1.095 56.972 58.100 -0.055 0.000 1.031 225 Y CB 1.475 39.953 38.460 0.030 0.000 1.246 225 Y HN 0.377 nan 8.280 nan 0.000 0.449 226 L N 2.459 123.868 121.223 0.309 0.000 2.350 226 L HA 0.472 4.813 4.340 0.001 0.000 0.260 226 L C -0.594 176.410 176.870 0.222 0.000 1.015 226 L CA -1.438 53.562 54.840 0.266 0.000 0.821 226 L CB 2.385 44.633 42.059 0.315 0.000 1.370 226 L HN 0.639 nan 8.230 nan 0.000 0.416 227 Q N 1.175 121.069 119.800 0.157 0.000 2.315 227 Q HA -0.027 4.313 4.340 0.001 0.000 0.289 227 Q C 0.467 176.535 176.000 0.113 0.000 1.044 227 Q CA 0.001 55.876 55.803 0.120 0.000 0.920 227 Q CB 1.057 29.847 28.738 0.086 0.000 1.214 227 Q HN 0.661 nan 8.270 nan 0.000 0.392 228 Q N 1.882 121.744 119.800 0.104 0.000 2.142 228 Q HA -0.321 4.019 4.340 0.001 0.000 0.213 228 Q C 1.521 177.552 176.000 0.052 0.000 1.004 228 Q CA 2.595 58.450 55.803 0.087 0.000 0.883 228 Q CB -0.068 28.719 28.738 0.081 0.000 0.939 228 Q HN 0.984 nan 8.270 nan 0.000 0.413 229 D N -0.483 119.941 120.400 0.040 0.000 2.182 229 D HA -0.203 4.437 4.640 0.001 0.000 0.201 229 D C 1.782 178.083 176.300 0.003 0.000 0.986 229 D CA 1.217 55.228 54.000 0.018 0.000 0.847 229 D CB -0.305 40.504 40.800 0.015 0.000 0.942 229 D HN 0.425 nan 8.370 nan 0.000 0.467 230 L N 0.282 121.517 121.223 0.021 0.000 2.221 230 L HA 0.170 4.511 4.340 0.001 0.000 0.202 230 L C 2.951 179.808 176.870 -0.023 0.000 1.074 230 L CA 0.667 55.507 54.840 -0.001 0.000 0.795 230 L CB -0.432 41.646 42.059 0.032 0.000 0.960 230 L HN -0.012 nan 8.230 nan 0.000 0.458 231 A N 0.375 123.220 122.820 0.042 0.000 1.908 231 A HA -0.246 4.075 4.320 0.001 0.000 0.218 231 A C 1.868 179.389 177.584 -0.105 0.000 1.181 231 A CA 2.125 54.181 52.037 0.032 0.000 0.627 231 A CB -0.537 18.558 19.000 0.158 0.000 0.818 231 A HN 0.347 nan 8.150 nan 0.000 0.445 232 D N -0.427 119.930 120.400 -0.072 0.000 2.178 232 D HA -0.134 4.506 4.640 0.001 0.000 0.201 232 D C 2.191 178.410 176.300 -0.133 0.000 0.980 232 D CA 1.384 55.321 54.000 -0.106 0.000 0.842 232 D CB -0.389 40.383 40.800 -0.046 0.000 0.948 232 D HN 0.664 nan 8.370 nan 0.000 0.472 233 Q N -0.131 119.590 119.800 -0.132 0.000 2.119 233 Q HA -0.041 4.299 4.340 0.001 0.000 0.201 233 Q C 2.324 178.183 176.000 -0.236 0.000 0.972 233 Q CA 0.691 56.400 55.803 -0.157 0.000 0.847 233 Q CB 0.082 28.735 28.738 -0.142 0.000 0.903 233 Q HN 0.326 nan 8.270 nan 0.000 0.433 234 I N 0.233 120.615 120.570 -0.314 0.000 2.353 234 I HA -0.237 3.933 4.170 0.001 0.000 0.248 234 I C 2.049 177.953 176.117 -0.356 0.000 1.119 234 I CA 0.905 61.917 61.300 -0.479 0.000 1.417 234 I CB -0.037 37.519 38.000 -0.740 0.000 1.078 234 I HN 0.168 nan 8.210 nan 0.000 0.421 235 I N 0.409 120.824 120.570 -0.257 0.000 2.226 235 I HA -0.316 3.854 4.170 0.001 0.000 0.245 235 I C 2.607 178.680 176.117 -0.075 0.000 1.100 235 I CA 1.349 62.562 61.300 -0.144 0.000 1.374 235 I CB -0.357 37.407 38.000 -0.394 0.000 1.057 235 I HN 0.160 nan 8.210 nan 0.000 0.413 236 K N 1.033 121.353 120.400 -0.132 0.000 2.057 236 K HA -0.194 4.126 4.320 0.001 0.000 0.207 236 K C 2.135 178.667 176.600 -0.114 0.000 1.049 236 K CA 1.649 57.878 56.287 -0.097 0.000 0.931 236 K CB -0.125 32.309 32.500 -0.110 0.000 0.714 236 K HN 0.323 nan 8.250 nan 0.000 0.440 237 A N -0.088 122.604 122.820 -0.214 0.000 2.067 237 A HA -0.098 4.223 4.320 0.001 0.000 0.219 237 A C 1.585 178.991 177.584 -0.297 0.000 1.158 237 A CA 1.036 52.898 52.037 -0.291 0.000 0.661 237 A CB -0.393 18.340 19.000 -0.446 0.000 0.801 237 A HN 0.276 nan 8.150 nan 0.000 0.452 238 F N -0.653 119.202 119.950 -0.158 0.000 2.776 238 F HA 0.194 4.722 4.527 0.000 0.000 0.300 238 F C 0.845 176.610 175.800 -0.060 0.000 1.116 238 F CA -0.007 57.925 58.000 -0.114 0.000 1.375 238 F CB 0.007 38.931 39.000 -0.126 0.000 1.109 238 F HN 0.243 nan 8.300 nan 0.000 0.585 239 N N 0.544 119.303 118.700 0.099 0.000 2.780 239 N HA -0.128 4.612 4.740 0.001 0.000 0.248 239 N C 0.414 175.981 175.510 0.095 0.000 1.102 239 N CA 0.708 53.799 53.050 0.069 0.000 0.697 239 N CB -1.218 37.306 38.487 0.062 0.000 1.028 239 N HN 0.368 nan 8.380 nan 0.000 0.554 240 G N 0.621 109.485 108.800 0.106 0.000 2.483 240 G HA2 0.291 4.251 3.960 0.001 0.000 0.248 240 G HA3 0.291 4.251 3.960 0.001 0.000 0.248 240 G C 0.080 175.084 174.900 0.173 0.000 1.248 240 G CA -0.194 44.992 45.100 0.143 0.000 0.838 240 G HN 0.262 nan 8.290 nan 0.000 0.566 241 K N 2.167 122.675 120.400 0.181 0.000 2.502 241 K HA 0.336 4.656 4.320 0.001 0.000 0.254 241 K C -0.729 175.872 176.600 0.001 0.000 0.947 241 K CA -0.945 55.399 56.287 0.094 0.000 0.834 241 K CB 1.423 33.935 32.500 0.020 0.000 1.112 241 K HN 0.330 nan 8.250 nan 0.000 0.427 242 L N 4.002 125.204 121.223 -0.035 0.000 2.513 242 L HA 0.189 4.529 4.340 0.001 0.000 0.272 242 L C -0.940 175.687 176.870 -0.405 0.000 1.187 242 L CA 1.327 55.925 54.840 -0.403 0.000 0.895 242 L CB 0.565 42.439 42.059 -0.308 0.000 1.147 242 L HN 0.729 nan 8.230 nan 0.000 0.483 243 T N 4.630 118.785 114.554 -0.665 0.000 2.865 243 T HA 0.425 4.775 4.350 0.001 0.000 0.294 243 T C -1.131 173.167 174.700 -0.669 0.000 1.119 243 T CA -0.651 61.034 62.100 -0.691 0.000 1.007 243 T CB 1.699 69.937 68.868 -1.050 0.000 1.225 243 T HN 0.617 nan 8.240 nan 0.000 0.515 244 Q N 1.818 121.418 119.800 -0.334 0.000 2.310 244 Q HA 0.386 4.727 4.340 0.001 0.000 0.270 244 Q C -1.171 174.903 176.000 0.123 0.000 1.025 244 Q CA -0.727 55.035 55.803 -0.070 0.000 0.772 244 Q CB 1.386 30.096 28.738 -0.047 0.000 1.253 244 Q HN 0.839 nan 8.270 nan 0.000 0.450 245 D N 1.025 121.613 120.400 0.314 0.000 2.398 245 D HA 0.025 4.665 4.640 0.001 0.000 0.264 245 D C 0.837 177.204 176.300 0.113 0.000 1.263 245 D CA -0.284 53.867 54.000 0.250 0.000 1.037 245 D CB 0.262 41.173 40.800 0.186 0.000 1.101 245 D HN 0.365 nan 8.370 nan 0.000 0.551 246 S N -1.161 114.586 115.700 0.078 0.000 2.356 246 S HA -0.192 4.278 4.470 0.001 0.000 0.223 246 S C 1.534 176.159 174.600 0.041 0.000 1.032 246 S CA 1.103 59.331 58.200 0.047 0.000 1.005 246 S CB -0.731 62.489 63.200 0.033 0.000 0.867 246 S HN 0.435 nan 8.310 nan 0.000 0.449 247 N N 0.726 119.451 118.700 0.041 0.000 2.430 247 N HA -0.081 4.660 4.740 0.001 0.000 0.186 247 N C 1.314 176.852 175.510 0.045 0.000 1.032 247 N CA 1.146 54.219 53.050 0.038 0.000 0.893 247 N CB -0.295 38.211 38.487 0.032 0.000 0.957 247 N HN 0.665 nan 8.380 nan 0.000 0.442 248 G N 0.598 109.431 108.800 0.055 0.000 2.144 248 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 248 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 248 G C -0.450 174.487 174.900 0.062 0.000 0.988 248 G CA -0.402 44.727 45.100 0.049 0.000 0.659 248 G HN 0.423 nan 8.290 nan 0.000 0.522 249 N N 0.974 119.731 118.700 0.094 0.000 2.419 249 N HA 0.511 5.251 4.740 0.001 0.000 0.264 249 N C -0.113 175.516 175.510 0.197 0.000 1.031 249 N CA -0.254 52.871 53.050 0.125 0.000 0.951 249 N CB 1.257 39.816 38.487 0.120 0.000 1.101 249 N HN 0.113 nan 8.380 nan 0.000 0.488 250 S N 1.760 117.529 115.700 0.114 0.000 2.586 250 S HA 0.605 5.075 4.470 0.001 0.000 0.274 250 S C -0.577 174.079 174.600 0.093 0.000 1.281 250 S CA -0.442 57.758 58.200 0.000 0.000 1.035 250 S CB 0.103 63.241 63.200 -0.104 0.000 0.962 250 S HN 0.540 nan 8.310 nan 0.000 0.512 251 F N -0.543 119.286 119.950 -0.200 0.000 2.773 251 F HA 0.557 5.084 4.527 0.000 0.000 0.314 251 F C -2.117 173.482 175.800 -0.336 0.000 1.160 251 F CA -1.669 56.217 58.000 -0.190 0.000 0.920 251 F CB 0.582 39.561 39.000 -0.036 0.000 1.323 251 F HN 0.368 nan 8.300 nan 0.000 0.457 252 Y N 1.304 121.694 120.300 0.151 0.000 2.341 252 Y HA 0.414 4.964 4.550 0.000 0.000 0.340 252 Y C 0.251 176.243 175.900 0.153 0.000 0.997 252 Y CA -0.487 57.635 58.100 0.036 0.000 1.149 252 Y CB 1.230 39.730 38.460 0.067 0.000 1.171 252 Y HN 0.723 nan 8.280 nan 0.000 0.494 253 E N 3.517 123.795 120.200 0.130 0.000 2.301 253 E HA 0.595 4.945 4.350 0.001 0.000 0.275 253 E C -1.140 175.554 176.600 0.156 0.000 1.030 253 E CA -0.654 55.866 56.400 0.200 0.000 0.852 253 E CB 0.857 30.593 29.700 0.059 0.000 1.060 253 E HN 0.489 nan 8.360 nan 0.000 0.401 254 V N 0.353 120.353 119.914 0.143 0.000 3.160 254 V HA 0.443 4.563 4.120 0.001 0.000 0.310 254 V C -0.610 175.539 176.094 0.090 0.000 1.181 254 V CA -1.284 61.078 62.300 0.102 0.000 1.047 254 V CB 1.772 33.639 31.823 0.073 0.000 1.068 254 V HN 0.616 nan 8.190 nan 0.000 0.441 255 D N 0.187 120.636 120.400 0.082 0.000 2.389 255 D HA 0.235 4.875 4.640 0.001 0.000 0.247 255 D C 0.866 177.211 176.300 0.076 0.000 1.128 255 D CA -0.028 54.017 54.000 0.074 0.000 0.884 255 D CB 1.631 42.473 40.800 0.070 0.000 1.194 255 D HN 0.767 nan 8.370 nan 0.000 0.441 256 c N 1.309 119.952 118.600 0.072 0.000 2.448 256 c HA -0.056 4.514 4.570 0.001 0.000 0.280 256 c C 1.156 175.286 174.090 0.066 0.000 1.398 256 c CA -0.041 56.328 56.329 0.066 0.000 1.774 256 c CB -0.640 41.907 42.510 0.062 0.000 1.888 256 c HN 0.476 nan 8.230 nan 0.000 0.519 257 N N 1.939 120.679 118.700 0.067 0.000 3.331 257 N HA 0.254 4.995 4.740 0.001 0.000 0.303 257 N C -0.580 174.976 175.510 0.077 0.000 1.326 257 N CA 0.261 53.350 53.050 0.065 0.000 1.207 257 N CB 0.034 38.555 38.487 0.057 0.000 1.477 257 N HN 0.541 nan 8.380 nan 0.000 0.541 258 L N 1.066 122.345 121.223 0.093 0.000 2.380 258 L HA 0.178 4.518 4.340 0.001 0.000 0.273 258 L C 0.872 177.813 176.870 0.118 0.000 1.138 258 L CA -0.054 54.859 54.840 0.121 0.000 0.832 258 L CB 0.699 42.853 42.059 0.158 0.000 1.124 258 L HN 0.281 nan 8.230 nan 0.000 0.454 259 S N 1.690 117.457 115.700 0.112 0.000 2.648 259 S HA 0.938 5.408 4.470 0.001 0.000 0.305 259 S C 0.058 174.721 174.600 0.105 0.000 1.094 259 S CA -0.041 58.217 58.200 0.096 0.000 0.983 259 S CB 2.145 65.386 63.200 0.068 0.000 1.101 259 S HN 1.116 nan 8.310 nan 0.000 0.514 260 G N 0.937 109.794 108.800 0.094 0.000 2.584 260 G HA2 -0.018 3.942 3.960 0.001 0.000 0.229 260 G HA3 -0.018 3.942 3.960 0.001 0.000 0.229 260 G C -1.592 173.385 174.900 0.128 0.000 1.320 260 G CA -0.011 45.143 45.100 0.091 0.000 0.891 260 G HN 0.907 nan 8.290 nan 0.000 0.573 261 D N -0.748 119.721 120.400 0.114 0.000 2.527 261 D HA 0.549 5.190 4.640 0.001 0.000 0.233 261 D C -0.439 175.932 176.300 0.118 0.000 1.063 261 D CA -0.295 53.796 54.000 0.151 0.000 0.880 261 D CB 2.178 43.055 40.800 0.129 0.000 1.457 261 D HN 0.449 nan 8.370 nan 0.000 0.475 262 V N 1.608 121.644 119.914 0.204 0.000 2.347 262 V HA 0.260 4.380 4.120 0.001 0.000 0.280 262 V C 0.073 176.243 176.094 0.126 0.000 1.021 262 V CA -0.716 61.636 62.300 0.088 0.000 0.847 262 V CB 1.593 33.509 31.823 0.155 0.000 0.990 262 V HN 0.275 nan 8.190 nan 0.000 0.444 263 V N 5.738 125.620 119.914 -0.052 0.000 2.394 263 V HA 0.477 4.597 4.120 0.001 0.000 0.282 263 V C -0.486 175.517 176.094 -0.151 0.000 1.031 263 V CA -0.449 61.872 62.300 0.035 0.000 0.881 263 V CB 1.232 33.055 31.823 0.000 0.000 0.982 263 V HN 0.634 nan 8.190 nan 0.000 0.451 264 F N 3.038 123.033 119.950 0.073 0.000 2.404 264 F HA 0.456 4.983 4.527 0.000 0.000 0.354 264 F C 0.583 176.221 175.800 -0.269 0.000 1.122 264 F CA -0.503 57.419 58.000 -0.130 0.000 1.080 264 F CB 0.952 39.908 39.000 -0.074 0.000 1.131 264 F HN 0.460 nan 8.300 nan 0.000 0.471 265 N N 3.546 122.093 118.700 -0.255 0.000 2.425 265 N HA 0.403 5.144 4.740 0.001 0.000 0.268 265 N C -0.305 175.003 175.510 -0.338 0.000 0.991 265 N CA -0.419 52.525 53.050 -0.177 0.000 0.931 265 N CB 1.284 39.708 38.487 -0.104 0.000 1.130 265 N HN 0.356 nan 8.380 nan 0.000 0.493 266 F N 0.391 120.398 119.950 0.095 0.000 2.384 266 F HA 0.387 4.914 4.527 0.000 0.000 0.244 266 F C 1.159 176.983 175.800 0.041 0.000 1.105 266 F CA 0.102 58.142 58.000 0.066 0.000 1.005 266 F CB -0.217 38.821 39.000 0.063 0.000 1.097 266 F HN 0.420 nan 8.300 nan 0.000 0.619 267 S N -1.732 114.119 115.700 0.250 0.000 2.578 267 S HA 0.345 4.815 4.470 0.001 0.000 0.272 267 S C -0.866 173.796 174.600 0.103 0.000 1.145 267 S CA -1.128 57.152 58.200 0.133 0.000 0.835 267 S CB 1.719 64.984 63.200 0.108 0.000 1.104 267 S HN 0.406 nan 8.310 nan 0.000 0.458 268 K N 0.962 121.402 120.400 0.066 0.000 3.069 268 K HA -0.237 4.083 4.320 0.001 0.000 0.267 268 K C -0.063 176.569 176.600 0.054 0.000 1.082 268 K CA 0.780 57.095 56.287 0.048 0.000 0.782 268 K CB -2.358 30.163 32.500 0.035 0.000 1.230 268 K HN 0.896 nan 8.250 nan 0.000 0.488 269 N N -1.615 117.124 118.700 0.065 0.000 2.725 269 N HA -0.218 4.522 4.740 0.001 0.000 0.249 269 N C -0.415 175.150 175.510 0.092 0.000 1.103 269 N CA 1.091 54.182 53.050 0.068 0.000 0.707 269 N CB -0.458 38.057 38.487 0.047 0.000 1.043 269 N HN 0.630 nan 8.380 nan 0.000 0.553 270 A N 0.322 123.220 122.820 0.130 0.000 2.320 270 A HA 0.599 4.920 4.320 0.001 0.000 0.287 270 A C 0.134 177.888 177.584 0.283 0.000 1.181 270 A CA 0.066 52.205 52.037 0.170 0.000 0.831 270 A CB 0.592 19.679 19.000 0.145 0.000 1.102 270 A HN 0.282 nan 8.150 nan 0.000 0.513 271 K N 2.493 123.052 120.400 0.266 0.000 2.498 271 K HA 0.680 5.000 4.320 0.001 0.000 0.254 271 K C -1.411 175.384 176.600 0.325 0.000 0.933 271 K CA -0.627 55.837 56.287 0.295 0.000 0.806 271 K CB 2.226 34.831 32.500 0.174 0.000 1.301 271 K HN 0.411 nan 8.250 nan 0.000 0.432 272 I N 1.422 122.260 120.570 0.448 0.000 2.466 272 I HA 0.252 4.422 4.170 0.001 0.000 0.289 272 I C -0.501 175.865 176.117 0.416 0.000 1.026 272 I CA -0.501 61.041 61.300 0.402 0.000 1.078 272 I CB 1.794 40.070 38.000 0.461 0.000 1.249 272 I HN 0.635 nan 8.210 nan 0.000 0.429 273 S N 5.711 121.569 115.700 0.264 0.000 2.429 273 S HA 0.646 5.117 4.470 0.001 0.000 0.302 273 S C -0.615 174.132 174.600 0.244 0.000 1.115 273 S CA -0.383 57.965 58.200 0.248 0.000 1.095 273 S CB 0.551 63.844 63.200 0.154 0.000 0.987 273 S HN 0.316 nan 8.310 nan 0.000 0.474 274 V N 8.148 128.279 119.914 0.361 0.000 2.409 274 V HA 0.456 4.577 4.120 0.001 0.000 0.291 274 V C -2.289 174.019 176.094 0.357 0.000 1.020 274 V CA -2.215 60.301 62.300 0.360 0.000 0.848 274 V CB 1.489 33.677 31.823 0.608 0.000 0.990 274 V HN 0.706 nan 8.190 nan 0.000 0.430 275 P HA 0.058 nan 4.420 nan 0.000 0.264 275 P C 0.725 178.214 177.300 0.315 0.000 1.193 275 P CA 0.178 63.412 63.100 0.223 0.000 0.763 275 P CB 0.854 32.644 31.700 0.151 0.000 0.810 276 A N 3.607 126.623 122.820 0.327 0.000 2.024 276 A HA -0.194 4.126 4.320 0.001 0.000 0.220 276 A C 2.058 179.853 177.584 0.352 0.000 1.164 276 A CA 2.084 54.382 52.037 0.434 0.000 0.643 276 A CB -1.513 17.684 19.000 0.329 0.000 0.806 276 A HN 0.612 nan 8.150 nan 0.000 0.451 277 S N -0.213 115.611 115.700 0.207 0.000 2.469 277 S HA -0.113 4.357 4.470 0.001 0.000 0.238 277 S C 1.338 175.971 174.600 0.056 0.000 0.998 277 S CA 1.070 59.342 58.200 0.121 0.000 0.957 277 S CB -0.272 62.975 63.200 0.079 0.000 0.764 277 S HN 0.607 nan 8.310 nan 0.000 0.514 278 E N 0.262 120.469 120.200 0.012 0.000 2.478 278 E HA 0.067 4.418 4.350 0.001 0.000 0.198 278 E C 0.092 176.444 176.600 -0.412 0.000 1.046 278 E CA 0.487 56.763 56.400 -0.207 0.000 0.870 278 E CB -0.119 29.398 29.700 -0.306 0.000 0.818 278 E HN 0.711 nan 8.360 nan 0.000 0.527 279 F N -0.166 119.814 119.950 0.050 0.000 2.653 279 F HA 0.297 4.824 4.527 0.001 0.000 0.304 279 F C 0.646 176.392 175.800 -0.090 0.000 1.092 279 F CA -0.296 57.690 58.000 -0.024 0.000 1.279 279 F CB 0.754 39.698 39.000 -0.094 0.000 1.044 279 F HN -0.208 nan 8.300 nan 0.000 0.564 280 A N 0.746 123.605 122.820 0.065 0.000 2.355 280 A HA 0.884 5.205 4.320 0.001 0.000 0.317 280 A C -0.782 176.810 177.584 0.012 0.000 1.094 280 A CA -0.486 51.575 52.037 0.039 0.000 0.764 280 A CB 0.788 19.820 19.000 0.054 0.000 1.230 280 A HN 0.123 nan 8.150 nan 0.000 0.448 281 A N 1.658 124.482 122.820 0.006 0.000 2.375 281 A HA 0.686 5.007 4.320 0.001 0.000 0.295 281 A C 0.061 177.634 177.584 -0.018 0.000 1.066 281 A CA -0.345 51.681 52.037 -0.019 0.000 0.722 281 A CB 1.013 19.988 19.000 -0.041 0.000 1.206 281 A HN 1.069 nan 8.150 nan 0.000 0.435 282 S N 1.693 117.384 115.700 -0.015 0.000 2.552 282 S HA 0.357 4.828 4.470 0.001 0.000 0.289 282 S C 0.478 175.057 174.600 -0.035 0.000 1.304 282 S CA 0.007 58.203 58.200 -0.007 0.000 1.063 282 S CB -0.392 62.808 63.200 0.000 0.000 0.848 282 S HN 0.493 nan 8.310 nan 0.000 0.499 288 G N 0.852 109.672 108.800 0.033 0.000 3.210 288 G HA2 0.068 4.029 3.960 0.001 0.000 0.220 288 G HA3 0.068 4.029 3.960 0.001 0.000 0.220 288 G C 0.187 175.097 174.900 0.016 0.000 1.200 288 G CA 0.272 45.385 45.100 0.022 0.000 0.834 288 G HN -0.070 nan 8.290 nan 0.000 0.524 289 Q N 1.203 121.024 119.800 0.035 0.000 2.256 289 Q HA 0.271 4.611 4.340 0.001 0.000 0.254 289 Q C -2.220 173.778 176.000 -0.004 0.000 0.916 289 Q CA -2.112 53.716 55.803 0.041 0.000 0.932 289 Q CB 1.661 30.458 28.738 0.098 0.000 1.207 289 Q HN 0.094 nan 8.270 nan 0.000 0.426 290 P HA -0.105 nan 4.420 nan 0.000 0.261 290 P C 0.014 177.277 177.300 -0.062 0.000 1.173 290 P CA 0.486 63.480 63.100 -0.177 0.000 0.760 290 P CB 0.048 31.666 31.700 -0.135 0.000 0.783 291 Y N 1.074 121.391 120.300 0.028 0.000 2.439 291 Y HA -0.051 4.499 4.550 0.001 0.000 0.292 291 Y C 1.337 177.250 175.900 0.023 0.000 1.130 291 Y CA 0.798 58.911 58.100 0.021 0.000 1.254 291 Y CB -1.185 37.283 38.460 0.014 0.000 1.000 291 Y HN 0.254 nan 8.280 nan 0.000 0.554 292 D N -0.723 119.796 120.400 0.200 0.000 2.358 292 D HA 0.062 4.703 4.640 0.001 0.000 0.224 292 D C -0.144 176.210 176.300 0.089 0.000 1.123 292 D CA 0.026 54.114 54.000 0.147 0.000 0.833 292 D CB 0.053 40.937 40.800 0.141 0.000 0.946 292 D HN 0.051 nan 8.370 nan 0.000 0.505 293 K N 0.338 120.787 120.400 0.082 0.000 2.159 293 K HA 0.433 4.753 4.320 0.001 0.000 0.266 293 K C -0.554 176.103 176.600 0.094 0.000 0.975 293 K CA -0.546 55.791 56.287 0.084 0.000 0.865 293 K CB 1.990 34.542 32.500 0.086 0.000 1.087 293 K HN 0.061 nan 8.250 nan 0.000 0.446 294 c N 0.854 119.515 118.600 0.101 0.000 2.771 294 c HA 0.410 4.980 4.570 0.001 0.000 0.333 294 c C -0.130 174.034 174.090 0.122 0.000 1.267 294 c CA -0.726 55.653 56.329 0.083 0.000 1.721 294 c CB 2.085 44.633 42.510 0.063 0.000 2.222 294 c HN 0.753 nan 8.230 nan 0.000 0.485 295 Q N 1.099 120.936 119.800 0.062 0.000 2.256 295 Q HA 0.547 4.887 4.340 0.001 0.000 0.254 295 Q C -1.016 175.047 176.000 0.104 0.000 0.916 295 Q CA -0.454 55.406 55.803 0.094 0.000 0.932 295 Q CB 0.993 29.689 28.738 -0.071 0.000 1.207 295 Q HN 0.644 nan 8.270 nan 0.000 0.426 296 L N 5.375 126.698 121.223 0.168 0.000 2.319 296 L HA 0.242 4.582 4.340 0.001 0.000 0.280 296 L C -0.914 176.030 176.870 0.123 0.000 1.099 296 L CA 0.347 55.238 54.840 0.084 0.000 0.828 296 L CB 0.662 42.753 42.059 0.052 0.000 1.150 296 L HN 0.779 nan 8.230 nan 0.000 0.442 297 L N 6.558 127.851 121.223 0.116 0.000 2.990 297 L HA 0.315 4.655 4.340 0.001 0.000 0.231 297 L C -0.832 176.155 176.870 0.196 0.000 1.341 297 L CA 0.025 54.926 54.840 0.101 0.000 1.208 297 L CB -0.697 41.372 42.059 0.017 0.000 1.571 297 L HN 0.492 nan 8.230 nan 0.000 0.453 298 F N 0.209 120.184 119.950 0.042 0.000 2.671 298 F HA 0.452 4.979 4.527 0.000 0.000 0.332 298 F C -0.392 175.388 175.800 -0.033 0.000 1.189 298 F CA -0.752 57.269 58.000 0.035 0.000 0.988 298 F CB 1.286 40.302 39.000 0.027 0.000 1.258 298 F HN 0.010 nan 8.300 nan 0.000 0.471 299 D N 2.602 123.022 120.400 0.034 0.000 2.654 299 D HA 0.576 5.216 4.640 0.001 0.000 0.255 299 D C -1.229 175.272 176.300 0.335 0.000 1.101 299 D CA -0.337 53.774 54.000 0.186 0.000 1.116 299 D CB 2.985 43.840 40.800 0.092 0.000 1.348 299 D HN 0.192 nan 8.370 nan 0.000 0.609 300 V N 2.415 122.565 119.914 0.392 0.000 2.394 300 V HA 0.452 4.573 4.120 0.001 0.000 0.282 300 V C 0.140 176.446 176.094 0.353 0.000 1.031 300 V CA -0.485 62.017 62.300 0.337 0.000 0.881 300 V CB 1.147 33.124 31.823 0.256 0.000 0.982 300 V HN 0.451 nan 8.190 nan 0.000 0.451 301 N N 2.751 121.616 118.700 0.275 0.000 2.929 301 N HA 0.088 4.828 4.740 0.001 0.000 0.245 301 N C -0.351 175.225 175.510 0.110 0.000 1.081 301 N CA -0.286 52.840 53.050 0.126 0.000 1.048 301 N CB 2.173 40.599 38.487 -0.102 0.000 1.629 301 N HN 0.797 nan 8.380 nan 0.000 0.598 302 D N 1.649 122.092 120.400 0.072 0.000 2.378 302 D HA 0.080 4.720 4.640 0.001 0.000 0.227 302 D C 1.555 177.889 176.300 0.056 0.000 1.012 302 D CA 0.323 54.366 54.000 0.070 0.000 0.905 302 D CB 0.132 40.966 40.800 0.057 0.000 0.895 302 D HN 0.483 nan 8.370 nan 0.000 0.532 303 A N 1.060 123.900 122.820 0.034 0.000 2.019 303 A HA -0.186 4.135 4.320 0.001 0.000 0.219 303 A C 0.670 178.292 177.584 0.062 0.000 1.164 303 A CA 0.475 52.529 52.037 0.028 0.000 0.644 303 A CB -0.483 18.506 19.000 -0.019 0.000 0.805 303 A HN 0.221 nan 8.150 nan 0.000 0.449 304 N N -0.788 117.969 118.700 0.095 0.000 2.610 304 N HA -0.130 4.611 4.740 0.001 0.000 0.271 304 N C -0.889 174.683 175.510 0.102 0.000 1.146 304 N CA 1.151 54.269 53.050 0.112 0.000 0.711 304 N CB -1.218 37.325 38.487 0.094 0.000 0.883 304 N HN 0.603 nan 8.380 nan 0.000 0.548 305 I N 1.040 121.688 120.570 0.130 0.000 2.474 305 I HA 0.347 4.518 4.170 0.001 0.000 0.294 305 I C 0.432 176.585 176.117 0.059 0.000 1.005 305 I CA -0.816 60.550 61.300 0.110 0.000 1.113 305 I CB 1.752 39.846 38.000 0.156 0.000 1.289 305 I HN -0.006 nan 8.210 nan 0.000 0.436 306 L N 5.525 126.744 121.223 -0.008 0.000 2.264 306 L HA 0.491 4.831 4.340 0.001 0.000 0.287 306 L C 0.706 177.614 176.870 0.064 0.000 1.039 306 L CA -0.239 54.539 54.840 -0.103 0.000 0.829 306 L CB 0.957 42.730 42.059 -0.478 0.000 1.211 306 L HN 0.740 nan 8.230 nan 0.000 0.427 307 G N 1.247 110.098 108.800 0.085 0.000 2.641 307 G HA2 0.121 4.081 3.960 0.001 0.000 0.239 307 G HA3 0.121 4.081 3.960 0.001 0.000 0.239 307 G C 0.355 175.316 174.900 0.103 0.000 1.402 307 G CA -0.233 44.930 45.100 0.105 0.000 1.046 307 G HN 0.537 nan 8.290 nan 0.000 0.565 308 D N -0.018 120.424 120.400 0.069 0.000 2.133 308 D HA -0.179 4.461 4.640 0.001 0.000 0.195 308 D C 2.255 178.543 176.300 -0.019 0.000 0.997 308 D CA 1.638 55.665 54.000 0.045 0.000 0.840 308 D CB -0.321 40.561 40.800 0.136 0.000 0.947 308 D HN 0.672 nan 8.370 nan 0.000 0.452 309 N N -0.669 117.992 118.700 -0.064 0.000 2.453 309 N HA -0.149 4.591 4.740 0.001 0.000 0.183 309 N C 1.746 177.146 175.510 -0.183 0.000 1.041 309 N CA 0.327 53.262 53.050 -0.191 0.000 0.900 309 N CB -0.256 38.018 38.487 -0.355 0.000 0.961 309 N HN 0.185 nan 8.380 nan 0.000 0.443 310 F N 1.500 121.342 119.950 -0.181 0.000 2.243 310 F HA 0.290 4.817 4.527 0.001 0.000 0.287 310 F C 1.823 177.547 175.800 -0.128 0.000 1.067 310 F CA 0.194 58.093 58.000 -0.167 0.000 1.304 310 F CB -0.225 38.617 39.000 -0.263 0.000 1.087 310 F HN -0.131 nan 8.300 nan 0.000 0.513 311 L N 0.605 121.680 121.223 -0.247 0.000 2.127 311 L HA -0.185 4.155 4.340 0.001 0.000 0.211 311 L C 2.487 179.149 176.870 -0.347 0.000 1.089 311 L CA 1.242 55.892 54.840 -0.318 0.000 0.757 311 L CB -0.758 41.259 42.059 -0.069 0.000 0.899 311 L HN 0.130 nan 8.230 nan 0.000 0.434 312 R N -0.476 119.871 120.500 -0.256 0.000 2.241 312 R HA -0.070 4.270 4.340 0.001 0.000 0.224 312 R C 1.881 178.114 176.300 -0.112 0.000 1.101 312 R CA 1.104 57.102 56.100 -0.169 0.000 0.995 312 R CB -0.116 30.129 30.300 -0.091 0.000 0.870 312 R HN 0.274 nan 8.270 nan 0.000 0.463 313 S N -0.444 115.113 115.700 -0.238 0.000 2.575 313 S HA 0.243 4.713 4.470 0.001 0.000 0.215 313 S C 0.138 174.592 174.600 -0.243 0.000 0.966 313 S CA -0.170 57.918 58.200 -0.187 0.000 0.911 313 S CB 0.950 64.055 63.200 -0.158 0.000 0.780 313 S HN 0.296 nan 8.310 nan 0.000 0.514 314 A N 0.873 123.507 122.820 -0.310 0.000 2.413 314 A HA 0.725 5.046 4.320 0.001 0.000 0.307 314 A C -1.470 176.050 177.584 -0.107 0.000 1.087 314 A CA -0.577 51.328 52.037 -0.221 0.000 0.750 314 A CB 0.876 19.662 19.000 -0.357 0.000 1.296 314 A HN 0.322 nan 8.150 nan 0.000 0.423 315 Y N 1.489 121.734 120.300 -0.091 0.000 2.367 315 Y HA 0.620 5.171 4.550 0.001 0.000 0.342 315 Y C -0.847 174.975 175.900 -0.131 0.000 0.979 315 Y CA -0.340 57.748 58.100 -0.021 0.000 1.161 315 Y CB 0.695 39.204 38.460 0.080 0.000 1.155 315 Y HN 0.482 nan 8.280 nan 0.000 0.503 316 I N 6.444 126.693 120.570 -0.536 0.000 2.436 316 I HA 0.368 4.538 4.170 0.001 0.000 0.289 316 I C -1.106 174.783 176.117 -0.381 0.000 1.010 316 I CA -0.796 60.248 61.300 -0.425 0.000 1.098 316 I CB 1.907 39.632 38.000 -0.459 0.000 1.266 316 I HN 0.254 nan 8.210 nan 0.000 0.434 317 V N 6.661 126.387 119.914 -0.314 0.000 2.313 317 V HA 0.328 4.448 4.120 0.001 0.000 0.278 317 V C -0.951 174.971 176.094 -0.286 0.000 1.017 317 V CA -0.691 61.495 62.300 -0.190 0.000 0.823 317 V CB 0.342 32.108 31.823 -0.095 0.000 1.010 317 V HN 0.410 nan 8.190 nan 0.000 0.443 318 Y N 2.395 122.479 120.300 -0.360 0.000 2.367 318 Y HA 0.453 5.003 4.550 0.000 0.000 0.342 318 Y C 0.409 176.005 175.900 -0.507 0.000 0.979 318 Y CA -0.866 56.946 58.100 -0.480 0.000 1.161 318 Y CB 0.994 39.029 38.460 -0.708 0.000 1.155 318 Y HN 0.531 nan 8.280 nan 0.000 0.503 319 D N 4.666 124.965 120.400 -0.170 0.000 2.472 319 D HA 0.206 4.847 4.640 0.001 0.000 0.234 319 D C 0.597 176.853 176.300 -0.073 0.000 1.088 319 D CA -0.050 53.878 54.000 -0.120 0.000 0.882 319 D CB 0.757 41.517 40.800 -0.067 0.000 1.037 319 D HN 0.559 nan 8.370 nan 0.000 0.520 320 L N 1.961 123.122 121.223 -0.103 0.000 2.109 320 L HA -0.083 4.257 4.340 0.001 0.000 0.207 320 L C 1.447 178.403 176.870 0.142 0.000 1.086 320 L CA 0.768 55.605 54.840 -0.006 0.000 0.760 320 L CB -0.209 41.803 42.059 -0.079 0.000 0.910 320 L HN 0.311 nan 8.230 nan 0.000 0.437 321 D N 0.491 120.937 120.400 0.078 0.000 2.097 321 D HA -0.163 4.477 4.640 0.001 0.000 0.195 321 D C 1.255 177.596 176.300 0.069 0.000 0.989 321 D CA 1.339 55.386 54.000 0.077 0.000 0.827 321 D CB -0.049 40.782 40.800 0.051 0.000 0.966 321 D HN 0.317 nan 8.370 nan 0.000 0.456 322 D N 0.436 120.866 120.400 0.050 0.000 2.342 322 D HA 0.006 4.646 4.640 0.001 0.000 0.221 322 D C -0.221 176.110 176.300 0.051 0.000 1.101 322 D CA -0.125 53.899 54.000 0.039 0.000 0.837 322 D CB -0.068 40.743 40.800 0.018 0.000 0.938 322 D HN 0.052 nan 8.370 nan 0.000 0.508 323 N N 1.894 120.652 118.700 0.096 0.000 2.688 323 N HA -0.221 4.519 4.740 0.001 0.000 0.258 323 N C -0.466 175.085 175.510 0.067 0.000 1.016 323 N CA 0.929 54.059 53.050 0.134 0.000 0.747 323 N CB -1.091 37.464 38.487 0.114 0.000 0.895 323 N HN 0.504 nan 8.380 nan 0.000 0.543 324 E N -0.237 119.977 120.200 0.023 0.000 2.331 324 E HA 0.579 4.929 4.350 0.001 0.000 0.275 324 E C -0.414 176.135 176.600 -0.083 0.000 0.895 324 E CA -0.611 55.774 56.400 -0.025 0.000 0.753 324 E CB 1.950 31.629 29.700 -0.036 0.000 1.216 324 E HN 0.144 nan 8.360 nan 0.000 0.434 325 I N 1.771 122.264 120.570 -0.128 0.000 2.406 325 I HA 0.282 4.452 4.170 0.001 0.000 0.290 325 I C -0.528 175.444 176.117 -0.241 0.000 0.999 325 I CA -0.371 60.780 61.300 -0.249 0.000 1.124 325 I CB 1.952 39.761 38.000 -0.318 0.000 1.289 325 I HN 0.324 nan 8.210 nan 0.000 0.441 326 S N 6.812 122.361 115.700 -0.252 0.000 2.525 326 S HA 0.715 5.185 4.470 0.001 0.000 0.290 326 S C -0.442 174.010 174.600 -0.246 0.000 1.152 326 S CA -0.550 57.523 58.200 -0.210 0.000 1.072 326 S CB 1.120 64.219 63.200 -0.168 0.000 1.027 326 S HN 0.323 nan 8.310 nan 0.000 0.500 327 L N 1.921 123.015 121.223 -0.215 0.000 2.354 327 L HA 0.941 5.281 4.340 0.001 0.000 0.264 327 L C -0.381 176.397 176.870 -0.153 0.000 1.008 327 L CA -0.819 53.905 54.840 -0.193 0.000 0.819 327 L CB 1.984 43.925 42.059 -0.198 0.000 1.339 327 L HN 0.736 nan 8.230 nan 0.000 0.420 328 A N 1.472 124.223 122.820 -0.115 0.000 2.589 328 A HA 0.573 4.893 4.320 0.001 0.000 0.296 328 A C -1.339 176.265 177.584 0.033 0.000 1.062 328 A CA -0.541 51.451 52.037 -0.074 0.000 0.686 328 A CB 1.871 20.706 19.000 -0.275 0.000 1.282 328 A HN 0.588 nan 8.150 nan 0.000 0.404 329 Q N 0.841 120.681 119.800 0.068 0.000 2.311 329 Q HA 0.393 4.733 4.340 0.001 0.000 0.272 329 Q C -0.150 175.885 176.000 0.059 0.000 1.012 329 Q CA 0.365 56.196 55.803 0.046 0.000 0.891 329 Q CB 0.924 29.690 28.738 0.047 0.000 1.201 329 Q HN 1.032 nan 8.270 nan 0.000 0.391 330 V N 4.508 124.412 119.914 -0.016 0.000 2.963 330 V HA 0.207 4.327 4.120 0.001 0.000 0.306 330 V C -0.430 175.547 176.094 -0.194 0.000 1.077 330 V CA 0.143 62.426 62.300 -0.029 0.000 1.124 330 V CB 1.051 32.780 31.823 -0.156 0.000 0.987 330 V HN 0.896 nan 8.190 nan 0.000 0.487 331 K N 4.832 125.150 120.400 -0.137 0.000 2.613 331 K HA 0.358 4.678 4.320 0.001 0.000 0.248 331 K C -1.890 174.687 176.600 -0.038 0.000 0.959 331 K CA -0.624 55.565 56.287 -0.164 0.000 0.855 331 K CB 0.974 33.410 32.500 -0.105 0.000 1.143 331 K HN 0.611 nan 8.250 nan 0.000 0.437 332 Y N 2.796 123.195 120.300 0.165 0.000 2.539 332 Y HA 0.211 4.761 4.550 0.000 0.000 0.352 332 Y C 0.098 176.070 175.900 0.120 0.000 1.004 332 Y CA -0.193 58.035 58.100 0.215 0.000 1.278 332 Y CB 0.606 39.143 38.460 0.128 0.000 1.136 332 Y HN 0.433 nan 8.280 nan 0.000 0.528 333 T N -1.271 113.419 114.554 0.226 0.000 2.883 333 T HA 0.274 4.624 4.350 0.001 0.000 0.301 333 T C 0.643 175.376 174.700 0.055 0.000 1.158 333 T CA -1.005 61.148 62.100 0.089 0.000 1.007 333 T CB 1.786 70.643 68.868 -0.019 0.000 1.186 333 T HN 0.332 nan 8.240 nan 0.000 0.499 334 S N 0.316 116.033 115.700 0.029 0.000 2.501 334 S HA 0.341 4.811 4.470 0.001 0.000 0.220 334 S C 1.253 175.836 174.600 -0.027 0.000 0.997 334 S CA 0.005 58.212 58.200 0.012 0.000 0.919 334 S CB -0.157 63.051 63.200 0.013 0.000 0.778 334 S HN 0.972 nan 8.310 nan 0.000 0.523 335 A N 1.505 124.299 122.820 -0.045 0.000 2.445 335 A HA 0.544 4.864 4.320 0.001 0.000 0.242 335 A C 0.294 177.815 177.584 -0.105 0.000 1.075 335 A CA -0.008 51.987 52.037 -0.070 0.000 0.777 335 A CB 0.326 19.278 19.000 -0.080 0.000 1.013 335 A HN 0.203 nan 8.150 nan 0.000 0.493 336 S N 0.380 116.023 115.700 -0.096 0.000 2.575 336 S HA 0.571 5.042 4.470 0.001 0.000 0.278 336 S C -0.725 173.818 174.600 -0.096 0.000 1.139 336 S CA -0.204 57.930 58.200 -0.110 0.000 0.954 336 S CB 1.376 64.528 63.200 -0.080 0.000 1.054 336 S HN 1.084 nan 8.310 nan 0.000 0.483 337 S N 5.388 121.020 115.700 -0.114 0.000 2.204 337 S HA 0.433 4.903 4.470 0.001 0.000 0.147 337 S C -0.549 174.009 174.600 -0.069 0.000 1.711 337 S CA -0.556 57.590 58.200 -0.090 0.000 1.274 337 S CB -0.348 62.782 63.200 -0.117 0.000 1.257 337 S HN 0.701 nan 8.310 nan 0.000 0.404 338 I N 3.617 124.163 120.570 -0.040 0.000 2.496 338 I HA 0.318 4.488 4.170 0.001 0.000 0.285 338 I C 0.534 176.654 176.117 0.005 0.000 1.080 338 I CA -0.119 61.176 61.300 -0.008 0.000 1.404 338 I CB 1.176 39.181 38.000 0.008 0.000 1.403 338 I HN 0.541 nan 8.210 nan 0.000 0.539 339 S N 5.051 120.763 115.700 0.020 0.000 2.536 339 S HA 0.790 5.261 4.470 0.001 0.000 0.287 339 S C -0.475 174.150 174.600 0.042 0.000 1.101 339 S CA -0.895 57.320 58.200 0.024 0.000 0.950 339 S CB 1.946 65.156 63.200 0.017 0.000 1.056 339 S HN 0.732 nan 8.310 nan 0.000 0.481 340 A N 3.119 125.964 122.820 0.041 0.000 2.388 340 A HA 0.629 4.950 4.320 0.001 0.000 0.257 340 A C -0.094 177.519 177.584 0.048 0.000 1.095 340 A CA -0.664 51.404 52.037 0.052 0.000 0.791 340 A CB -0.078 18.951 19.000 0.049 0.000 1.029 340 A HN 0.909 nan 8.150 nan 0.000 0.489 341 L N 2.576 123.833 121.223 0.057 0.000 2.276 341 L HA 0.527 4.868 4.340 0.001 0.000 0.286 341 L C 0.658 177.555 176.870 0.045 0.000 1.061 341 L CA -0.185 54.683 54.840 0.047 0.000 0.807 341 L CB 1.251 43.341 42.059 0.051 0.000 1.177 341 L HN 0.983 nan 8.230 nan 0.000 0.429 342 T N 0.000 114.575 114.554 0.034 0.000 3.816 342 T HA 0.000 4.350 4.350 0.001 0.000 0.228 342 T CA 0.000 62.119 62.100 0.032 0.000 1.349 342 T CB 0.000 68.885 68.868 0.029 0.000 0.612 342 T HN 0.000 nan 8.240 nan 0.000 0.658