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 3djc_1_H DATA FIRST_RESID 1 DATA SEQUENCE LILCIDVGNS HIYGGVFDGD EIKLRFRHTS KVSTSDELGI FLKSVLRENN DATA SEQUENCE CSPETIRKIA ICSVVPQVDY SLRSACVKYF SIDPFLLQAG VKTGLNIKYR DATA SEQUENCE NPVEVGADRI ANAIAATHSF PNQNIIVIDF GTATTFCAIS HKKAYLGGAI DATA SEQUENCE LPGLRLSADA LSKNTAKLPS VEIIKTESVV GRSTIESIQS GVYYGVLGAC DATA SEQUENCE KELIQRIHHE AFNGDQILIL ATGGFASLFD KQGLYDHLVP DLVLQGIRLA DATA SEQUENCE AMMNT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.882 176.870 0.020 0.000 1.165 1 L CA 0.000 54.857 54.840 0.029 0.000 0.813 1 L CB 0.000 42.077 42.059 0.030 0.000 0.961 2 I N 3.160 123.756 120.570 0.044 0.000 2.404 2 I HA 0.549 4.731 4.170 0.020 0.000 0.293 2 I C -1.225 174.936 176.117 0.073 0.000 0.992 2 I CA -0.993 60.320 61.300 0.023 0.000 1.149 2 I CB 1.636 39.611 38.000 -0.041 0.000 1.315 2 I HN 0.606 nan 8.210 nan 0.000 0.446 3 L N 8.758 129.990 121.223 0.015 0.000 2.257 3 L HA 0.442 4.794 4.340 0.020 0.000 0.290 3 L C -1.035 175.853 176.870 0.030 0.000 1.044 3 L CA 0.003 54.859 54.840 0.026 0.000 0.810 3 L CB 0.476 42.495 42.059 -0.067 0.000 1.193 3 L HN 0.619 nan 8.230 nan 0.000 0.425 4 C N 6.086 125.422 119.300 0.061 0.000 2.303 4 C HA 0.611 5.083 4.460 0.020 0.000 0.326 4 C C 0.171 175.127 174.990 -0.058 0.000 1.285 4 C CA -0.980 58.050 59.018 0.020 0.000 1.675 4 C CB 0.001 27.779 27.740 0.063 0.000 2.289 4 C HN 0.677 nan 8.230 nan 0.000 0.512 5 I N 2.695 123.240 120.570 -0.041 0.000 2.439 5 I HA 0.262 4.444 4.170 0.020 0.000 0.285 5 I C -0.760 175.332 176.117 -0.041 0.000 1.021 5 I CA 0.057 61.323 61.300 -0.056 0.000 1.091 5 I CB 1.399 39.412 38.000 0.021 0.000 1.242 5 I HN 0.568 nan 8.210 nan 0.000 0.439 6 D N 6.138 126.506 120.400 -0.054 0.000 2.280 6 D HA 0.347 4.999 4.640 0.020 0.000 0.236 6 D C -0.847 175.488 176.300 0.058 0.000 1.082 6 D CA -0.193 53.813 54.000 0.010 0.000 0.834 6 D CB 1.767 42.593 40.800 0.044 0.000 1.100 6 D HN 0.110 nan 8.370 nan 0.000 0.486 7 V N 4.551 124.493 119.914 0.047 0.000 2.304 7 V HA 0.619 4.751 4.120 0.020 0.000 0.269 7 V C 1.144 177.271 176.094 0.055 0.000 1.036 7 V CA -0.500 61.836 62.300 0.060 0.000 0.840 7 V CB 0.808 32.657 31.823 0.044 0.000 1.036 7 V HN 0.623 nan 8.190 nan 0.000 0.466 8 G N 3.074 111.920 108.800 0.076 0.000 2.557 8 G HA2 0.262 4.234 3.960 0.020 0.000 0.302 8 G HA3 0.262 4.234 3.960 0.020 0.000 0.302 8 G C 0.416 175.339 174.900 0.038 0.000 1.311 8 G CA -0.570 44.567 45.100 0.061 0.000 1.030 8 G HN 0.604 nan 8.290 nan 0.000 0.509 9 N N -1.148 117.565 118.700 0.023 0.000 2.424 9 N HA 0.013 4.765 4.740 0.020 0.000 0.178 9 N C 1.989 177.476 175.510 -0.038 0.000 1.060 9 N CA 1.061 54.111 53.050 0.001 0.000 0.901 9 N CB 0.462 38.953 38.487 0.007 0.000 0.979 9 N HN 0.392 nan 8.380 nan 0.000 0.451 10 S N -1.597 114.059 115.700 -0.072 0.000 2.613 10 S HA 0.176 4.658 4.470 0.020 0.000 0.235 10 S C 0.159 174.514 174.600 -0.408 0.000 1.073 10 S CA -0.195 57.864 58.200 -0.234 0.000 0.899 10 S CB 0.338 63.383 63.200 -0.258 0.000 0.818 10 S HN 0.059 nan 8.310 nan 0.000 0.484 11 H N 0.489 119.562 119.070 0.004 0.000 2.600 11 H HA 0.511 5.079 4.556 0.020 0.000 0.357 11 H C -1.079 174.285 175.328 0.060 0.000 1.106 11 H CA -0.788 55.267 56.048 0.012 0.000 1.193 11 H CB 1.572 31.320 29.762 -0.022 0.000 1.594 11 H HN 0.212 nan 8.280 nan 0.000 0.526 12 I N 3.419 124.124 120.570 0.226 0.000 2.352 12 I HA -0.035 4.147 4.170 0.020 0.000 0.290 12 I C -0.561 175.711 176.117 0.258 0.000 1.036 12 I CA -0.214 61.215 61.300 0.215 0.000 1.336 12 I CB 0.299 38.428 38.000 0.214 0.000 1.407 12 I HN 0.379 nan 8.210 nan 0.000 0.497 13 Y N 6.689 126.988 120.300 -0.002 0.000 2.345 13 Y HA 0.683 5.245 4.550 0.021 0.000 0.331 13 Y C 0.053 175.771 175.900 -0.304 0.000 0.959 13 Y CA -1.260 56.759 58.100 -0.135 0.000 1.204 13 Y CB 1.206 39.608 38.460 -0.097 0.000 1.135 13 Y HN 0.528 nan 8.280 nan 0.000 0.477 14 G N 1.861 110.156 108.800 -0.843 0.000 2.537 14 G HA2 0.694 4.665 3.960 0.020 0.000 0.323 14 G HA3 0.694 4.665 3.960 0.020 0.000 0.323 14 G C -0.918 173.178 174.900 -1.339 0.000 1.207 14 G CA -0.707 43.606 45.100 -1.311 0.000 0.976 14 G HN 1.091 nan 8.290 nan 0.000 0.487 15 G N -1.854 106.529 108.800 -0.695 0.000 2.691 15 G HA2 0.541 4.512 3.960 0.020 0.000 0.298 15 G HA3 0.541 4.512 3.960 0.020 0.000 0.298 15 G C -1.887 172.943 174.900 -0.116 0.000 1.471 15 G CA -0.309 44.567 45.100 -0.374 0.000 0.912 15 G HN 1.115 nan 8.290 nan 0.000 0.553 16 V N 1.724 121.586 119.914 -0.087 0.000 2.483 16 V HA 0.840 4.972 4.120 0.020 0.000 0.295 16 V C -1.023 174.985 176.094 -0.143 0.000 1.035 16 V CA -0.856 61.442 62.300 -0.004 0.000 0.896 16 V CB 1.176 33.025 31.823 0.043 0.000 0.986 16 V HN 0.523 nan 8.190 nan 0.000 0.447 17 F N 3.799 123.724 119.950 -0.042 0.000 2.443 17 F HA 0.459 4.997 4.527 0.019 0.000 0.335 17 F C 0.322 176.103 175.800 -0.032 0.000 1.104 17 F CA -0.648 57.327 58.000 -0.043 0.000 1.013 17 F CB 1.642 40.607 39.000 -0.058 0.000 1.136 17 F HN 0.407 nan 8.300 nan 0.000 0.470 18 D N 2.239 122.714 120.400 0.124 0.000 2.557 18 D HA 0.390 5.042 4.640 0.020 0.000 0.236 18 D C 0.871 177.222 176.300 0.085 0.000 1.154 18 D CA 0.831 54.877 54.000 0.076 0.000 0.985 18 D CB 0.255 41.074 40.800 0.032 0.000 1.010 18 D HN 0.757 nan 8.370 nan 0.000 0.516 19 G N 3.972 112.824 108.800 0.086 0.000 4.766 19 G HA2 -0.409 3.563 3.960 0.020 0.000 0.314 19 G HA3 -0.409 3.563 3.960 0.020 0.000 0.314 19 G C 0.906 175.852 174.900 0.078 0.000 1.427 19 G CA 0.565 45.695 45.100 0.050 0.000 1.024 19 G HN 0.517 nan 8.290 nan 0.000 0.754 20 D N 1.175 121.640 120.400 0.109 0.000 2.597 20 D HA 0.158 4.810 4.640 0.020 0.000 0.261 20 D C 1.284 177.739 176.300 0.258 0.000 1.023 20 D CA 1.083 55.168 54.000 0.141 0.000 0.927 20 D CB 0.009 40.850 40.800 0.068 0.000 1.168 20 D HN 0.734 nan 8.370 nan 0.000 0.491 21 E N 0.666 120.953 120.200 0.144 0.000 2.349 21 E HA 0.172 4.534 4.350 0.020 0.000 0.262 21 E C -0.284 176.272 176.600 -0.074 0.000 1.088 21 E CA -0.417 56.013 56.400 0.050 0.000 0.899 21 E CB 1.396 31.102 29.700 0.010 0.000 1.044 21 E HN 0.151 nan 8.360 nan 0.000 0.420 22 I N 2.779 123.196 120.570 -0.255 0.000 2.325 22 I HA 0.086 4.268 4.170 0.020 0.000 0.291 22 I C 1.282 177.265 176.117 -0.225 0.000 1.019 22 I CA -0.383 60.639 61.300 -0.463 0.000 1.302 22 I CB 1.104 38.761 38.000 -0.571 0.000 1.401 22 I HN 0.553 nan 8.210 nan 0.000 0.485 23 K N 4.742 125.036 120.400 -0.178 0.000 2.098 23 K HA 0.131 4.463 4.320 0.020 0.000 0.203 23 K C -0.089 176.466 176.600 -0.075 0.000 1.051 23 K CA 0.979 57.213 56.287 -0.089 0.000 0.957 23 K CB 0.268 32.737 32.500 -0.050 0.000 0.738 23 K HN 0.446 nan 8.250 nan 0.000 0.447 24 L N 0.363 121.534 121.223 -0.087 0.000 2.472 24 L HA 0.347 4.699 4.340 0.020 0.000 0.260 24 L C -1.838 175.016 176.870 -0.026 0.000 0.963 24 L CA -0.709 54.119 54.840 -0.020 0.000 0.829 24 L CB 1.831 43.909 42.059 0.032 0.000 1.348 24 L HN -0.024 nan 8.230 nan 0.000 0.408 25 R N 2.876 123.392 120.500 0.027 0.000 2.807 25 R HA 0.816 5.168 4.340 0.020 0.000 0.276 25 R C -1.664 174.751 176.300 0.192 0.000 0.979 25 R CA -0.468 55.636 56.100 0.008 0.000 0.928 25 R CB 1.831 32.139 30.300 0.014 0.000 1.191 25 R HN 0.718 nan 8.270 nan 0.000 0.471 26 F N -1.466 118.557 119.950 0.122 0.000 2.662 26 F HA 0.735 5.274 4.527 0.021 0.000 0.312 26 F C -1.037 174.943 175.800 0.300 0.000 1.113 26 F CA -1.333 56.776 58.000 0.182 0.000 0.951 26 F CB 1.793 40.881 39.000 0.147 0.000 1.344 26 F HN 0.594 nan 8.300 nan 0.000 0.462 27 R N 0.807 121.603 120.500 0.492 0.000 2.854 27 R HA 0.557 4.909 4.340 0.020 0.000 0.271 27 R C -1.764 174.829 176.300 0.488 0.000 0.994 27 R CA -0.750 55.563 56.100 0.355 0.000 0.945 27 R CB 1.873 32.212 30.300 0.064 0.000 1.194 27 R HN 0.974 nan 8.270 nan 0.000 0.476 28 H N -0.399 118.795 119.070 0.207 0.000 2.990 28 H HA 0.303 4.871 4.556 0.020 0.000 0.336 28 H C -1.230 174.130 175.328 0.053 0.000 1.306 28 H CA -0.556 55.482 56.048 -0.016 0.000 1.118 28 H CB 2.448 32.053 29.762 -0.263 0.000 1.856 28 H HN 0.620 nan 8.280 nan 0.000 0.538 29 T N 1.325 115.554 114.554 -0.542 0.000 2.856 29 T HA 0.105 4.467 4.350 0.020 0.000 0.292 29 T C 0.638 175.277 174.700 -0.101 0.000 0.980 29 T CA -0.619 61.307 62.100 -0.290 0.000 1.091 29 T CB 0.790 69.450 68.868 -0.347 0.000 0.936 29 T HN 0.487 nan 8.240 nan 0.000 0.503 30 S N 1.871 117.545 115.700 -0.044 0.000 3.305 30 S HA 0.117 4.598 4.470 0.020 0.000 0.248 30 S C 0.920 175.520 174.600 0.000 0.000 1.288 30 S CA -0.377 57.832 58.200 0.015 0.000 1.249 30 S CB -0.333 62.869 63.200 0.004 0.000 1.116 30 S HN 0.819 nan 8.310 nan 0.000 0.465 31 K N 0.294 120.689 120.400 -0.008 0.000 2.585 31 K HA 0.212 4.543 4.320 0.020 0.000 0.198 31 K C -0.337 176.272 176.600 0.015 0.000 1.403 31 K CA 0.191 56.467 56.287 -0.018 0.000 1.021 31 K CB 0.681 33.143 32.500 -0.064 0.000 1.558 31 K HN 0.277 nan 8.250 nan 0.000 0.524 32 V N 2.576 122.519 119.914 0.048 0.000 2.498 32 V HA 0.163 4.294 4.120 0.020 0.000 0.279 32 V C 0.324 176.469 176.094 0.086 0.000 1.048 32 V CA -0.084 62.263 62.300 0.079 0.000 0.967 32 V CB 1.519 33.416 31.823 0.122 0.000 0.988 32 V HN 0.414 nan 8.190 nan 0.000 0.473 33 S N 1.395 117.127 115.700 0.054 0.000 2.727 33 S HA 0.085 4.567 4.470 0.020 0.000 0.249 33 S C 0.876 175.504 174.600 0.047 0.000 1.079 33 S CA 0.272 58.501 58.200 0.048 0.000 0.912 33 S CB 0.515 63.741 63.200 0.043 0.000 0.861 33 S HN 0.835 nan 8.310 nan 0.000 0.484 34 T N 1.304 115.883 114.554 0.041 0.000 2.918 34 T HA 0.451 4.813 4.350 0.020 0.000 0.283 34 T C 1.388 176.105 174.700 0.029 0.000 1.001 34 T CA 0.147 62.273 62.100 0.043 0.000 1.041 34 T CB 1.510 70.407 68.868 0.049 0.000 1.028 34 T HN 0.153 nan 8.240 nan 0.000 0.511 35 S N 0.862 116.583 115.700 0.035 0.000 2.402 35 S HA -0.136 4.346 4.470 0.020 0.000 0.229 35 S C 1.299 175.962 174.600 0.105 0.000 1.021 35 S CA 1.105 59.338 58.200 0.055 0.000 0.974 35 S CB -0.635 62.593 63.200 0.047 0.000 0.800 35 S HN 0.782 nan 8.310 nan 0.000 0.484 36 D N 1.533 122.005 120.400 0.121 0.000 2.117 36 D HA -0.063 4.589 4.640 0.020 0.000 0.198 36 D C 2.021 178.284 176.300 -0.061 0.000 0.982 36 D CA 1.260 55.329 54.000 0.115 0.000 0.828 36 D CB -0.231 40.652 40.800 0.139 0.000 0.967 36 D HN 0.650 nan 8.370 nan 0.000 0.464 37 E N 0.553 120.741 120.200 -0.021 0.000 2.028 37 E HA -0.093 4.268 4.350 0.020 0.000 0.191 37 E C 2.447 179.010 176.600 -0.062 0.000 0.988 37 E CA 0.484 56.870 56.400 -0.023 0.000 0.799 37 E CB -0.032 29.678 29.700 0.018 0.000 0.755 37 E HN 0.197 nan 8.360 nan 0.000 0.447 38 L N 0.146 121.321 121.223 -0.079 0.000 2.093 38 L HA -0.084 4.268 4.340 0.020 0.000 0.208 38 L C 2.523 179.320 176.870 -0.123 0.000 1.085 38 L CA 1.168 55.946 54.840 -0.104 0.000 0.755 38 L CB -0.467 41.553 42.059 -0.065 0.000 0.904 38 L HN 0.222 nan 8.230 nan 0.000 0.435 39 G N -0.168 108.442 108.800 -0.317 0.000 2.443 39 G HA2 -0.164 3.808 3.960 0.020 0.000 0.219 39 G HA3 -0.164 3.808 3.960 0.020 0.000 0.219 39 G C 1.487 175.900 174.900 -0.811 0.000 1.131 39 G CA 0.231 44.883 45.100 -0.747 0.000 0.775 39 G HN 0.131 nan 8.290 nan 0.000 0.547 40 I N 0.079 120.321 120.570 -0.548 0.000 2.286 40 I HA 0.042 4.224 4.170 0.020 0.000 0.245 40 I C 2.299 178.320 176.117 -0.160 0.000 1.104 40 I CA 0.114 61.233 61.300 -0.300 0.000 1.397 40 I CB -1.202 36.708 38.000 -0.150 0.000 1.072 40 I HN 0.211 nan 8.210 nan 0.000 0.417 41 F N 1.490 121.305 119.950 -0.225 0.000 2.113 41 F HA -0.171 4.368 4.527 0.021 0.000 0.297 41 F C 2.380 178.047 175.800 -0.223 0.000 1.103 41 F CA 1.600 59.487 58.000 -0.190 0.000 1.248 41 F CB -0.297 38.569 39.000 -0.224 0.000 0.999 41 F HN -0.095 nan 8.300 nan 0.000 0.475 42 L N 0.162 121.336 121.223 -0.082 0.000 2.079 42 L HA -0.246 4.106 4.340 0.020 0.000 0.210 42 L C 2.417 179.230 176.870 -0.096 0.000 1.081 42 L CA 1.596 56.365 54.840 -0.119 0.000 0.752 42 L CB -0.642 41.533 42.059 0.193 0.000 0.896 42 L HN 0.136 nan 8.230 nan 0.000 0.433 43 K N -0.369 119.967 120.400 -0.106 0.000 2.116 43 K HA -0.082 4.250 4.320 0.020 0.000 0.203 43 K C 2.308 178.800 176.600 -0.181 0.000 1.052 43 K CA 1.518 57.726 56.287 -0.131 0.000 0.952 43 K CB -0.033 32.322 32.500 -0.241 0.000 0.729 43 K HN 0.350 nan 8.250 nan 0.000 0.446 44 S N 0.440 115.990 115.700 -0.250 0.000 2.436 44 S HA -0.051 4.431 4.470 0.020 0.000 0.228 44 S C 2.025 176.416 174.600 -0.349 0.000 1.014 44 S CA 0.473 58.522 58.200 -0.252 0.000 0.950 44 S CB -0.135 62.940 63.200 -0.208 0.000 0.784 44 S HN 0.051 nan 8.310 nan 0.000 0.504 45 V N 1.210 120.781 119.914 -0.571 0.000 2.667 45 V HA 0.104 4.236 4.120 0.020 0.000 0.252 45 V C 2.099 177.959 176.094 -0.391 0.000 1.065 45 V CA 1.261 63.178 62.300 -0.639 0.000 1.083 45 V CB -0.413 30.713 31.823 -1.161 0.000 0.692 45 V HN 0.530 nan 8.190 nan 0.000 0.468 46 L N -0.770 120.270 121.223 -0.305 0.000 2.162 46 L HA -0.004 4.348 4.340 0.020 0.000 0.205 46 L C 2.680 179.488 176.870 -0.103 0.000 1.086 46 L CA 1.345 56.091 54.840 -0.156 0.000 0.778 46 L CB -0.513 41.504 42.059 -0.069 0.000 0.928 46 L HN 0.161 nan 8.230 nan 0.000 0.446 47 R N 0.062 120.495 120.500 -0.111 0.000 2.090 47 R HA -0.106 4.246 4.340 0.020 0.000 0.228 47 R C 1.830 178.084 176.300 -0.076 0.000 1.110 47 R CA 0.991 57.044 56.100 -0.079 0.000 0.973 47 R CB 0.150 30.402 30.300 -0.080 0.000 0.869 47 R HN 0.300 nan 8.270 nan 0.000 0.440 48 E N -0.036 120.104 120.200 -0.100 0.000 2.435 48 E HA -0.037 4.325 4.350 0.020 0.000 0.195 48 E C 0.359 176.922 176.600 -0.062 0.000 1.029 48 E CA 0.372 56.725 56.400 -0.079 0.000 0.865 48 E CB 0.113 29.759 29.700 -0.090 0.000 0.833 48 E HN 0.296 nan 8.360 nan 0.000 0.510 49 N N 1.100 119.760 118.700 -0.067 0.000 2.273 49 N HA 0.044 4.795 4.740 0.020 0.000 0.231 49 N C -0.823 174.668 175.510 -0.032 0.000 1.134 49 N CA -0.058 52.967 53.050 -0.043 0.000 0.856 49 N CB 0.225 38.689 38.487 -0.039 0.000 1.068 49 N HN 0.110 nan 8.380 nan 0.000 0.510 50 N N 0.050 118.730 118.700 -0.033 0.000 2.708 50 N HA -0.190 4.561 4.740 0.020 0.000 0.255 50 N C -1.043 174.457 175.510 -0.018 0.000 1.046 50 N CA 0.292 53.328 53.050 -0.023 0.000 0.715 50 N CB -1.499 36.977 38.487 -0.018 0.000 0.895 50 N HN 0.248 nan 8.380 nan 0.000 0.545 51 C N 1.291 120.579 119.300 -0.020 0.000 3.171 51 C HA 0.410 4.882 4.460 0.020 0.000 0.336 51 C C 0.536 175.526 174.990 -0.001 0.000 1.035 51 C CA -0.639 58.374 59.018 -0.008 0.000 1.361 51 C CB 0.145 27.880 27.740 -0.008 0.000 1.804 51 C HN 0.562 nan 8.230 nan 0.000 0.535 52 S N 5.140 120.843 115.700 0.005 0.000 2.593 52 S HA 0.093 4.574 4.470 0.020 0.000 0.300 52 S C -1.075 173.554 174.600 0.048 0.000 1.267 52 S CA 0.007 58.215 58.200 0.014 0.000 1.065 52 S CB 0.844 64.051 63.200 0.012 0.000 0.807 52 S HN 0.720 nan 8.310 nan 0.000 0.499 53 P HA -0.053 nan 4.420 nan 0.000 0.219 53 P C 0.761 178.183 177.300 0.203 0.000 1.146 53 P CA 0.967 64.174 63.100 0.178 0.000 0.808 53 P CB 0.112 31.849 31.700 0.062 0.000 0.779 54 E N -1.386 118.873 120.200 0.098 0.000 2.347 54 E HA -0.079 4.283 4.350 0.020 0.000 0.196 54 E C 1.657 178.306 176.600 0.082 0.000 1.008 54 E CA 1.153 57.603 56.400 0.084 0.000 0.852 54 E CB -1.141 28.582 29.700 0.037 0.000 0.783 54 E HN 0.289 nan 8.360 nan 0.000 0.505 55 T N 0.620 115.217 114.554 0.072 0.000 2.951 55 T HA -0.016 4.346 4.350 0.020 0.000 0.268 55 T C 0.751 175.483 174.700 0.054 0.000 1.073 55 T CA 0.325 62.455 62.100 0.051 0.000 1.134 55 T CB 0.052 68.942 68.868 0.036 0.000 0.884 55 T HN -0.000 nan 8.240 nan 0.000 0.479 56 I N 2.592 123.209 120.570 0.078 0.000 2.505 56 I HA 0.216 4.398 4.170 0.020 0.000 0.287 56 I C 1.038 177.185 176.117 0.050 0.000 1.104 56 I CA 0.192 61.515 61.300 0.039 0.000 1.387 56 I CB 0.477 38.458 38.000 -0.031 0.000 1.404 56 I HN 0.097 nan 8.210 nan 0.000 0.528 57 R N 3.977 124.490 120.500 0.022 0.000 2.476 57 R HA 0.246 4.597 4.340 0.020 0.000 0.276 57 R C -0.216 176.087 176.300 0.005 0.000 0.941 57 R CA 0.102 56.217 56.100 0.024 0.000 1.088 57 R CB 0.654 30.966 30.300 0.021 0.000 1.216 57 R HN 0.454 nan 8.270 nan 0.000 0.533 58 K N 0.609 120.999 120.400 -0.016 0.000 2.482 58 K HA 0.493 4.824 4.320 0.020 0.000 0.251 58 K C -1.153 175.420 176.600 -0.046 0.000 0.936 58 K CA -0.415 55.856 56.287 -0.026 0.000 0.791 58 K CB 2.783 35.261 32.500 -0.036 0.000 1.213 58 K HN -0.128 nan 8.250 nan 0.000 0.428 59 I N 1.762 122.313 120.570 -0.032 0.000 2.545 59 I HA 0.591 4.773 4.170 0.020 0.000 0.292 59 I C -0.954 175.187 176.117 0.040 0.000 1.040 59 I CA -0.923 60.354 61.300 -0.038 0.000 1.068 59 I CB 2.168 40.111 38.000 -0.094 0.000 1.251 59 I HN 0.677 nan 8.210 nan 0.000 0.424 60 A N 7.281 130.137 122.820 0.060 0.000 2.381 60 A HA 0.818 5.150 4.320 0.020 0.000 0.299 60 A C -1.017 176.620 177.584 0.088 0.000 1.049 60 A CA -0.369 51.771 52.037 0.171 0.000 0.715 60 A CB 1.026 20.166 19.000 0.234 0.000 1.222 60 A HN 0.640 nan 8.150 nan 0.000 0.428 61 I N 2.368 122.950 120.570 0.021 0.000 2.382 61 I HA 0.325 4.507 4.170 0.020 0.000 0.286 61 I C -0.169 175.889 176.117 -0.098 0.000 1.002 61 I CA -0.499 60.777 61.300 -0.040 0.000 1.135 61 I CB 1.573 39.546 38.000 -0.045 0.000 1.288 61 I HN 0.728 nan 8.210 nan 0.000 0.448 62 C N 6.482 125.750 119.300 -0.053 0.000 2.319 62 C HA 0.851 5.323 4.460 0.020 0.000 0.335 62 C C 0.325 175.291 174.990 -0.039 0.000 1.274 62 C CA -0.098 58.883 59.018 -0.062 0.000 1.806 62 C CB -0.048 27.672 27.740 -0.032 0.000 2.329 62 C HN 0.876 nan 8.230 nan 0.000 0.524 63 S N 3.689 119.360 115.700 -0.047 0.000 2.564 63 S HA 0.673 5.154 4.470 0.020 0.000 0.274 63 S C -0.628 173.958 174.600 -0.023 0.000 1.124 63 S CA -0.505 57.682 58.200 -0.022 0.000 0.869 63 S CB 1.702 64.892 63.200 -0.016 0.000 1.105 63 S HN 1.193 nan 8.310 nan 0.000 0.472 64 V N 1.007 120.917 119.914 -0.007 0.000 3.451 64 V HA 0.321 4.453 4.120 0.020 0.000 0.288 64 V C -0.769 175.326 176.094 0.001 0.000 1.502 64 V CA 0.216 62.511 62.300 -0.008 0.000 1.026 64 V CB 0.834 32.654 31.823 -0.006 0.000 0.840 64 V HN 0.785 nan 8.190 nan 0.000 0.437 65 V N 2.792 122.711 119.914 0.009 0.000 2.294 65 V HA 0.334 4.465 4.120 0.020 0.000 0.272 65 V C -1.484 174.621 176.094 0.017 0.000 1.027 65 V CA -1.124 61.184 62.300 0.014 0.000 0.823 65 V CB 0.854 32.688 31.823 0.019 0.000 1.030 65 V HN 0.290 nan 8.190 nan 0.000 0.457 66 P HA -0.105 nan 4.420 nan 0.000 0.222 66 P C 1.394 178.717 177.300 0.037 0.000 1.147 66 P CA 0.978 64.090 63.100 0.021 0.000 0.790 66 P CB 0.267 31.974 31.700 0.012 0.000 0.780 67 Q N -0.923 118.898 119.800 0.035 0.000 2.436 67 Q HA -0.024 4.328 4.340 0.020 0.000 0.209 67 Q C 1.496 177.534 176.000 0.063 0.000 0.965 67 Q CA 0.790 56.621 55.803 0.046 0.000 0.910 67 Q CB -0.105 28.653 28.738 0.033 0.000 0.980 67 Q HN 0.209 nan 8.270 nan 0.000 0.491 68 V N 0.025 119.973 119.914 0.056 0.000 3.125 68 V HA -0.107 4.025 4.120 0.020 0.000 0.249 68 V C 1.199 177.330 176.094 0.061 0.000 1.113 68 V CA 0.843 63.178 62.300 0.057 0.000 1.106 68 V CB -0.110 31.742 31.823 0.048 0.000 0.768 68 V HN 0.171 nan 8.190 nan 0.000 0.468 69 D N 0.389 120.827 120.400 0.063 0.000 2.127 69 D HA -0.262 4.389 4.640 0.020 0.000 0.190 69 D C 1.914 178.265 176.300 0.085 0.000 1.000 69 D CA 2.065 56.100 54.000 0.059 0.000 0.839 69 D CB -0.415 40.417 40.800 0.053 0.000 0.955 69 D HN 0.535 nan 8.370 nan 0.000 0.446 70 Y N 1.555 121.862 120.300 0.011 0.000 2.128 70 Y HA -0.244 4.318 4.550 0.019 0.000 0.284 70 Y C 2.448 178.365 175.900 0.029 0.000 1.154 70 Y CA 2.279 60.388 58.100 0.016 0.000 1.149 70 Y CB -0.515 37.953 38.460 0.014 0.000 0.976 70 Y HN 0.049 nan 8.280 nan 0.000 0.505 71 S N -0.736 114.895 115.700 -0.114 0.000 2.461 71 S HA -0.094 4.388 4.470 0.020 0.000 0.228 71 S C 1.884 176.426 174.600 -0.096 0.000 1.005 71 S CA 0.842 58.933 58.200 -0.181 0.000 0.942 71 S CB -0.705 62.484 63.200 -0.018 0.000 0.776 71 S HN 0.411 nan 8.310 nan 0.000 0.514 72 L N 2.041 123.241 121.223 -0.039 0.000 2.072 72 L HA 0.261 4.613 4.340 0.020 0.000 0.205 72 L C 2.680 179.547 176.870 -0.005 0.000 1.079 72 L CA 1.499 56.337 54.840 -0.003 0.000 0.752 72 L CB -0.825 41.245 42.059 0.018 0.000 0.906 72 L HN 0.262 nan 8.230 nan 0.000 0.436 73 R N -1.098 119.380 120.500 -0.036 0.000 2.081 73 R HA -0.161 4.190 4.340 0.020 0.000 0.235 73 R C 2.373 178.642 176.300 -0.052 0.000 1.131 73 R CA 1.593 57.673 56.100 -0.034 0.000 0.960 73 R CB -0.420 29.860 30.300 -0.034 0.000 0.856 73 R HN 0.476 nan 8.270 nan 0.000 0.436 74 S N -0.461 115.147 115.700 -0.154 0.000 2.453 74 S HA -0.016 4.466 4.470 0.020 0.000 0.231 74 S C 1.765 176.363 174.600 -0.002 0.000 1.005 74 S CA 0.904 59.008 58.200 -0.161 0.000 0.949 74 S CB 0.007 62.972 63.200 -0.391 0.000 0.774 74 S HN 0.502 nan 8.310 nan 0.000 0.510 75 A N -0.182 122.672 122.820 0.056 0.000 2.014 75 A HA 0.012 4.343 4.320 0.020 0.000 0.218 75 A C 2.333 180.106 177.584 0.316 0.000 1.163 75 A CA 1.146 53.302 52.037 0.199 0.000 0.652 75 A CB -1.034 18.034 19.000 0.113 0.000 0.808 75 A HN 0.701 nan 8.150 nan 0.000 0.449 76 C N -0.969 118.467 119.300 0.227 0.000 2.486 76 C HA -0.009 4.463 4.460 0.020 0.000 0.279 76 C C 2.804 177.954 174.990 0.266 0.000 1.302 76 C CA 0.972 60.170 59.018 0.300 0.000 1.720 76 C CB -0.976 26.848 27.740 0.139 0.000 2.030 76 C HN 0.635 nan 8.230 nan 0.000 0.490 77 V N 0.351 120.345 119.914 0.133 0.000 2.548 77 V HA -0.120 4.012 4.120 0.020 0.000 0.249 77 V C 2.238 178.344 176.094 0.020 0.000 1.055 77 V CA 2.189 64.532 62.300 0.073 0.000 1.065 77 V CB -0.802 31.038 31.823 0.028 0.000 0.681 77 V HN 0.581 nan 8.190 nan 0.000 0.462 78 K N -0.794 119.597 120.400 -0.014 0.000 2.076 78 K HA -0.036 4.296 4.320 0.020 0.000 0.204 78 K C 1.919 178.290 176.600 -0.381 0.000 1.051 78 K CA 1.644 57.794 56.287 -0.229 0.000 0.949 78 K CB -0.168 32.126 32.500 -0.342 0.000 0.726 78 K HN 0.583 nan 8.250 nan 0.000 0.443 79 Y N -1.865 118.378 120.300 -0.096 0.000 2.481 79 Y HA 0.170 4.732 4.550 0.020 0.000 0.258 79 Y C 0.836 176.408 175.900 -0.546 0.000 1.103 79 Y CA 0.079 57.984 58.100 -0.323 0.000 1.287 79 Y CB 0.659 38.870 38.460 -0.414 0.000 1.108 79 Y HN -0.024 nan 8.280 nan 0.000 0.529 80 F N -2.225 117.784 119.950 0.098 0.000 2.831 80 F HA 0.216 4.755 4.527 0.020 0.000 0.334 80 F C 1.060 176.874 175.800 0.024 0.000 1.071 80 F CA -0.115 57.919 58.000 0.056 0.000 1.172 80 F CB 0.367 39.401 39.000 0.057 0.000 1.054 80 F HN -0.374 nan 8.300 nan 0.000 0.572 81 S N 1.559 117.350 115.700 0.151 0.000 3.682 81 S HA -0.196 4.286 4.470 0.020 0.000 0.354 81 S C -0.226 174.433 174.600 0.099 0.000 1.034 81 S CA 0.364 58.615 58.200 0.086 0.000 1.084 81 S CB -1.877 61.349 63.200 0.044 0.000 0.903 81 S HN 0.308 nan 8.310 nan 0.000 0.470 82 I N 1.027 121.674 120.570 0.127 0.000 2.447 82 I HA 0.292 4.474 4.170 0.020 0.000 0.287 82 I C -0.261 175.899 176.117 0.070 0.000 1.023 82 I CA -0.731 60.621 61.300 0.088 0.000 1.083 82 I CB 1.752 39.797 38.000 0.075 0.000 1.245 82 I HN -0.036 nan 8.210 nan 0.000 0.434 83 D N 9.098 129.529 120.400 0.052 0.000 2.352 83 D HA 0.244 4.896 4.640 0.020 0.000 0.245 83 D C -2.068 174.261 176.300 0.049 0.000 1.224 83 D CA -1.281 52.746 54.000 0.044 0.000 0.879 83 D CB 0.891 41.714 40.800 0.037 0.000 1.057 83 D HN 0.178 nan 8.370 nan 0.000 0.491 84 P HA 0.101 nan 4.420 nan 0.000 0.272 84 P C -0.330 177.019 177.300 0.081 0.000 1.230 84 P CA -0.578 62.553 63.100 0.051 0.000 0.788 84 P CB 0.415 32.127 31.700 0.020 0.000 0.949 85 F N 2.386 122.318 119.950 -0.031 0.000 2.504 85 F HA 0.263 4.801 4.527 0.020 0.000 0.369 85 F C -0.662 175.120 175.800 -0.031 0.000 1.082 85 F CA -0.378 57.601 58.000 -0.034 0.000 1.216 85 F CB -0.005 38.965 39.000 -0.050 0.000 1.108 85 F HN 0.046 nan 8.300 nan 0.000 0.554 86 L N 7.581 128.374 121.223 -0.716 0.000 2.280 86 L HA 0.343 4.695 4.340 0.020 0.000 0.287 86 L C -0.473 175.749 176.870 -1.080 0.000 1.023 86 L CA -0.275 54.147 54.840 -0.697 0.000 0.819 86 L CB 1.381 43.252 42.059 -0.312 0.000 1.212 86 L HN 0.667 nan 8.230 nan 0.000 0.420 87 L N 5.020 125.697 121.223 -0.911 0.000 2.505 87 L HA 0.172 4.523 4.340 0.020 0.000 0.279 87 L C 0.105 176.805 176.870 -0.283 0.000 1.211 87 L CA 0.497 55.006 54.840 -0.551 0.000 1.059 87 L CB -0.280 41.634 42.059 -0.242 0.000 1.340 87 L HN 0.723 nan 8.230 nan 0.000 0.447 88 Q N 1.966 121.626 119.800 -0.233 0.000 2.962 88 Q HA 0.689 5.041 4.340 0.020 0.000 0.282 88 Q C -0.607 175.344 176.000 -0.083 0.000 1.058 88 Q CA -1.013 54.707 55.803 -0.139 0.000 0.854 88 Q CB 1.700 30.360 28.738 -0.130 0.000 1.441 88 Q HN 0.624 nan 8.270 nan 0.000 0.497 89 A N -0.105 122.679 122.820 -0.061 0.000 2.310 89 A HA 0.568 4.900 4.320 0.020 0.000 0.300 89 A C 0.601 178.170 177.584 -0.024 0.000 1.269 89 A CA 0.682 52.696 52.037 -0.039 0.000 0.909 89 A CB -0.745 18.235 19.000 -0.032 0.000 1.144 89 A HN 0.849 nan 8.150 nan 0.000 0.540 90 G N 1.201 109.994 108.800 -0.012 0.000 2.421 90 G HA2 -0.005 3.967 3.960 0.020 0.000 0.188 90 G HA3 -0.005 3.967 3.960 0.020 0.000 0.188 90 G C 0.409 175.318 174.900 0.014 0.000 1.001 90 G CA 0.245 45.345 45.100 0.001 0.000 0.693 90 G HN 2.081 nan 8.290 nan 0.000 0.479 91 V N -0.701 119.225 119.914 0.020 0.000 2.953 91 V HA 0.720 4.852 4.120 0.020 0.000 0.304 91 V C 0.780 176.913 176.094 0.064 0.000 1.073 91 V CA -0.417 61.923 62.300 0.067 0.000 1.064 91 V CB 1.643 33.540 31.823 0.123 0.000 1.047 91 V HN 0.318 nan 8.190 nan 0.000 0.478 92 K N 2.897 123.340 120.400 0.072 0.000 2.167 92 K HA 0.225 4.557 4.320 0.020 0.000 0.275 92 K C 0.218 176.835 176.600 0.029 0.000 1.103 92 K CA 0.176 56.484 56.287 0.034 0.000 0.963 92 K CB -0.402 32.106 32.500 0.012 0.000 1.243 92 K HN 1.110 nan 8.250 nan 0.000 0.407 93 T N 0.151 114.719 114.554 0.023 0.000 2.875 93 T HA 0.354 4.715 4.350 0.020 0.000 0.284 93 T C 0.720 175.424 174.700 0.006 0.000 0.995 93 T CA -0.915 61.191 62.100 0.009 0.000 1.060 93 T CB 1.726 70.595 68.868 0.000 0.000 0.967 93 T HN 0.421 nan 8.240 nan 0.000 0.476 94 G N 3.139 111.942 108.800 0.004 0.000 3.717 94 G HA2 0.520 4.492 3.960 0.020 0.000 0.258 94 G HA3 0.520 4.492 3.960 0.020 0.000 0.258 94 G C -0.406 174.507 174.900 0.021 0.000 1.088 94 G CA -0.670 44.436 45.100 0.010 0.000 1.737 94 G HN 1.033 nan 8.290 nan 0.000 0.648 95 L N -2.851 118.387 121.223 0.025 0.000 2.612 95 L HA 0.561 4.913 4.340 0.020 0.000 0.256 95 L C -1.328 175.571 176.870 0.048 0.000 0.949 95 L CA -1.352 53.513 54.840 0.043 0.000 0.867 95 L CB 1.537 43.630 42.059 0.058 0.000 1.417 95 L HN -0.118 nan 8.230 nan 0.000 0.414 96 N N 1.694 120.432 118.700 0.063 0.000 2.422 96 N HA 0.551 5.303 4.740 0.020 0.000 0.266 96 N C -1.150 174.428 175.510 0.114 0.000 1.007 96 N CA -0.300 52.792 53.050 0.070 0.000 0.941 96 N CB 1.349 39.869 38.487 0.055 0.000 1.115 96 N HN 0.758 nan 8.380 nan 0.000 0.492 97 I N 3.062 123.706 120.570 0.123 0.000 2.371 97 I HA 0.110 4.292 4.170 0.020 0.000 0.290 97 I C 0.905 177.139 176.117 0.194 0.000 1.028 97 I CA -0.318 61.103 61.300 0.202 0.000 1.345 97 I CB 0.971 39.062 38.000 0.151 0.000 1.407 97 I HN 0.223 nan 8.210 nan 0.000 0.501 98 K N 5.102 125.631 120.400 0.215 0.000 2.596 98 K HA 0.172 4.503 4.320 0.020 0.000 0.211 98 K C -0.605 176.108 176.600 0.189 0.000 1.046 98 K CA -0.080 56.294 56.287 0.146 0.000 1.202 98 K CB -0.373 32.166 32.500 0.065 0.000 0.925 98 K HN 0.293 nan 8.250 nan 0.000 0.486 99 Y N 0.383 120.726 120.300 0.072 0.000 2.314 99 Y HA 0.040 4.599 4.550 0.015 0.000 0.334 99 Y C 1.451 177.373 175.900 0.036 0.000 1.266 99 Y CA -0.112 58.023 58.100 0.059 0.000 1.391 99 Y CB 0.855 39.372 38.460 0.094 0.000 1.306 99 Y HN -0.042 nan 8.280 nan 0.000 0.558 100 R N 0.527 121.056 120.500 0.049 0.000 2.189 100 R HA -0.030 4.322 4.340 0.020 0.000 0.218 100 R C -0.171 176.185 176.300 0.093 0.000 1.074 100 R CA 0.874 56.995 56.100 0.036 0.000 0.991 100 R CB -0.008 30.273 30.300 -0.032 0.000 0.883 100 R HN 0.322 nan 8.270 nan 0.000 0.457 101 N N -0.542 118.268 118.700 0.184 0.000 2.653 101 N HA 0.161 4.912 4.740 0.020 0.000 0.261 101 N C -2.526 173.104 175.510 0.199 0.000 1.216 101 N CA -1.815 51.331 53.050 0.161 0.000 0.784 101 N CB 1.719 40.282 38.487 0.126 0.000 1.327 101 N HN -0.234 nan 8.380 nan 0.000 0.539 102 P HA -0.041 nan 4.420 nan 0.000 0.236 102 P C 1.120 178.412 177.300 -0.013 0.000 1.172 102 P CA 0.425 63.561 63.100 0.061 0.000 0.759 102 P CB 0.610 32.345 31.700 0.058 0.000 0.843 103 V N -0.693 119.227 119.914 0.011 0.000 3.354 103 V HA -0.013 4.119 4.120 0.020 0.000 0.258 103 V C 2.058 178.139 176.094 -0.022 0.000 1.159 103 V CA 1.092 63.384 62.300 -0.013 0.000 1.125 103 V CB -0.485 31.340 31.823 0.004 0.000 0.774 103 V HN 0.067 nan 8.190 nan 0.000 0.464 104 E N -0.198 120.007 120.200 0.009 0.000 2.358 104 E HA -0.028 4.334 4.350 0.020 0.000 0.195 104 E C 0.517 177.054 176.600 -0.105 0.000 1.010 104 E CA 0.183 56.603 56.400 0.035 0.000 0.856 104 E CB 0.394 30.227 29.700 0.221 0.000 0.795 104 E HN 0.490 nan 8.360 nan 0.000 0.504 105 V N 1.701 121.436 119.914 -0.298 0.000 2.470 105 V HA 0.197 4.329 4.120 0.020 0.000 0.276 105 V C 0.911 176.871 176.094 -0.224 0.000 1.040 105 V CA -0.039 62.022 62.300 -0.398 0.000 1.008 105 V CB 0.834 32.332 31.823 -0.542 0.000 0.990 105 V HN 0.192 nan 8.190 nan 0.000 0.477 106 G N 3.241 111.941 108.800 -0.166 0.000 2.594 106 G HA2 0.373 4.344 3.960 0.020 0.000 0.243 106 G HA3 0.373 4.344 3.960 0.020 0.000 0.243 106 G C 1.039 175.859 174.900 -0.134 0.000 1.229 106 G CA 0.077 45.109 45.100 -0.113 0.000 0.843 106 G HN 1.032 nan 8.290 nan 0.000 0.578 107 A N 0.546 123.306 122.820 -0.099 0.000 2.015 107 A HA -0.037 4.295 4.320 0.020 0.000 0.219 107 A C 1.979 179.511 177.584 -0.086 0.000 1.163 107 A CA 2.067 54.045 52.037 -0.099 0.000 0.646 107 A CB -0.305 18.644 19.000 -0.086 0.000 0.806 107 A HN 0.673 nan 8.150 nan 0.000 0.448 108 D N -0.448 119.912 120.400 -0.067 0.000 2.183 108 D HA -0.132 4.520 4.640 0.020 0.000 0.203 108 D C 1.784 178.045 176.300 -0.066 0.000 0.969 108 D CA 0.718 54.692 54.000 -0.044 0.000 0.842 108 D CB -0.422 40.371 40.800 -0.012 0.000 0.957 108 D HN 0.313 nan 8.370 nan 0.000 0.484 109 R N 0.200 120.633 120.500 -0.111 0.000 2.153 109 R HA 0.159 4.511 4.340 0.020 0.000 0.218 109 R C 2.402 178.531 176.300 -0.285 0.000 1.072 109 R CA 0.333 56.336 56.100 -0.161 0.000 0.990 109 R CB -0.398 29.793 30.300 -0.181 0.000 0.889 109 R HN 0.355 nan 8.270 nan 0.000 0.452 110 I N 0.729 121.131 120.570 -0.281 0.000 2.233 110 I HA -0.146 4.036 4.170 0.020 0.000 0.243 110 I C 2.543 178.580 176.117 -0.134 0.000 1.093 110 I CA 1.147 62.288 61.300 -0.265 0.000 1.380 110 I CB -0.448 37.423 38.000 -0.215 0.000 1.067 110 I HN 0.034 nan 8.210 nan 0.000 0.413 111 A N 0.876 123.644 122.820 -0.086 0.000 1.972 111 A HA -0.190 4.141 4.320 0.020 0.000 0.219 111 A C 2.071 179.641 177.584 -0.022 0.000 1.169 111 A CA 1.702 53.714 52.037 -0.041 0.000 0.635 111 A CB -0.620 18.366 19.000 -0.024 0.000 0.810 111 A HN 0.416 nan 8.150 nan 0.000 0.446 112 N N 0.268 118.956 118.700 -0.020 0.000 2.216 112 N HA -0.062 4.689 4.740 0.020 0.000 0.183 112 N C 1.939 177.474 175.510 0.042 0.000 1.017 112 N CA 1.381 54.442 53.050 0.017 0.000 0.861 112 N CB -0.424 38.076 38.487 0.022 0.000 0.986 112 N HN 0.461 nan 8.380 nan 0.000 0.428 113 A N 1.423 124.256 122.820 0.023 0.000 1.898 113 A HA -0.042 4.290 4.320 0.020 0.000 0.216 113 A C 2.333 179.954 177.584 0.062 0.000 1.181 113 A CA 0.745 52.824 52.037 0.070 0.000 0.620 113 A CB -0.619 18.414 19.000 0.054 0.000 0.819 113 A HN 0.166 nan 8.150 nan 0.000 0.442 114 I N -0.155 120.426 120.570 0.017 0.000 2.118 114 I HA -0.345 3.837 4.170 0.020 0.000 0.241 114 I C 2.977 179.115 176.117 0.035 0.000 1.070 114 I CA 1.399 62.707 61.300 0.013 0.000 1.327 114 I CB -0.325 37.659 38.000 -0.026 0.000 1.034 114 I HN 0.367 nan 8.210 nan 0.000 0.405 115 A N 0.316 123.150 122.820 0.023 0.000 1.969 115 A HA -0.085 4.247 4.320 0.020 0.000 0.218 115 A C 2.477 180.120 177.584 0.099 0.000 1.169 115 A CA 1.677 53.739 52.037 0.042 0.000 0.635 115 A CB -0.727 18.286 19.000 0.020 0.000 0.810 115 A HN 0.458 nan 8.150 nan 0.000 0.445 116 A N -0.178 122.712 122.820 0.116 0.000 1.872 116 A HA -0.062 4.269 4.320 0.020 0.000 0.214 116 A C 2.348 180.043 177.584 0.185 0.000 1.187 116 A CA 2.253 54.397 52.037 0.179 0.000 0.614 116 A CB -1.327 17.785 19.000 0.186 0.000 0.826 116 A HN 0.761 nan 8.150 nan 0.000 0.442 117 T N -3.449 111.195 114.554 0.150 0.000 3.113 117 T HA -0.058 4.303 4.350 0.020 0.000 0.263 117 T C 1.484 176.244 174.700 0.101 0.000 1.143 117 T CA 1.523 63.701 62.100 0.130 0.000 1.090 117 T CB -0.376 68.562 68.868 0.116 0.000 0.922 117 T HN 0.691 nan 8.240 nan 0.000 0.521 118 H N 1.000 120.064 119.070 -0.010 0.000 2.370 118 H HA 0.282 4.849 4.556 0.019 0.000 0.304 118 H C 2.268 177.519 175.328 -0.128 0.000 1.055 118 H CA 1.409 57.422 56.048 -0.060 0.000 1.373 118 H CB -0.112 29.606 29.762 -0.074 0.000 1.423 118 H HN 0.264 nan 8.280 nan 0.000 0.533 119 S N -0.517 115.041 115.700 -0.236 0.000 2.406 119 S HA 0.020 4.502 4.470 0.020 0.000 0.228 119 S C -0.420 173.671 174.600 -0.850 0.000 1.020 119 S CA 0.694 58.537 58.200 -0.595 0.000 0.965 119 S CB 0.079 62.893 63.200 -0.643 0.000 0.798 119 S HN 0.314 nan 8.310 nan 0.000 0.488 120 F N 0.651 120.562 119.950 -0.065 0.000 2.564 120 F HA 0.401 4.940 4.527 0.019 0.000 0.368 120 F C -2.330 173.457 175.800 -0.022 0.000 1.127 120 F CA -2.311 55.662 58.000 -0.046 0.000 1.170 120 F CB 1.263 40.248 39.000 -0.025 0.000 1.397 120 F HN -0.060 nan 8.300 nan 0.000 0.493 121 P HA -0.062 nan 4.420 nan 0.000 0.217 121 P C 0.511 177.861 177.300 0.085 0.000 1.151 121 P CA 1.240 64.366 63.100 0.043 0.000 0.828 121 P CB 0.385 32.075 31.700 -0.016 0.000 0.788 122 N N -0.470 118.289 118.700 0.099 0.000 2.467 122 N HA 0.129 4.880 4.740 0.020 0.000 0.278 122 N C -0.071 175.508 175.510 0.115 0.000 1.306 122 N CA 0.125 53.247 53.050 0.120 0.000 0.905 122 N CB 0.554 39.099 38.487 0.097 0.000 1.236 122 N HN 0.205 nan 8.380 nan 0.000 0.509 123 Q N 0.456 120.322 119.800 0.110 0.000 2.394 123 Q HA 0.339 4.691 4.340 0.020 0.000 0.273 123 Q C -0.683 175.329 176.000 0.020 0.000 1.089 123 Q CA -0.587 55.239 55.803 0.039 0.000 0.812 123 Q CB 2.106 30.847 28.738 0.006 0.000 1.353 123 Q HN 0.147 nan 8.270 nan 0.000 0.438 124 N N 2.034 120.660 118.700 -0.123 0.000 2.497 124 N HA 0.260 5.012 4.740 0.020 0.000 0.268 124 N C -0.422 174.977 175.510 -0.185 0.000 1.171 124 N CA 0.440 53.316 53.050 -0.291 0.000 0.948 124 N CB 0.684 38.583 38.487 -0.980 0.000 1.069 124 N HN 0.415 nan 8.380 nan 0.000 0.460 125 I N 2.714 123.280 120.570 -0.006 0.000 2.466 125 I HA 0.355 4.537 4.170 0.020 0.000 0.289 125 I C -0.176 176.043 176.117 0.170 0.000 1.026 125 I CA -0.596 60.747 61.300 0.072 0.000 1.078 125 I CB 1.660 39.733 38.000 0.121 0.000 1.249 125 I HN 0.241 nan 8.210 nan 0.000 0.429 126 I N 7.170 127.828 120.570 0.146 0.000 2.330 126 I HA 0.259 4.441 4.170 0.020 0.000 0.286 126 I C -0.260 175.938 176.117 0.134 0.000 1.025 126 I CA -0.641 60.770 61.300 0.186 0.000 1.197 126 I CB 1.594 39.719 38.000 0.209 0.000 1.358 126 I HN 0.236 nan 8.210 nan 0.000 0.467 127 V N 8.668 128.656 119.914 0.124 0.000 2.383 127 V HA 0.478 4.610 4.120 0.020 0.000 0.275 127 V C -0.069 175.997 176.094 -0.047 0.000 1.036 127 V CA -0.284 62.053 62.300 0.062 0.000 0.889 127 V CB 1.040 32.913 31.823 0.084 0.000 0.985 127 V HN 0.510 nan 8.190 nan 0.000 0.459 128 I N 6.091 126.573 120.570 -0.147 0.000 2.354 128 I HA 0.477 4.659 4.170 0.020 0.000 0.292 128 I C -0.482 175.402 176.117 -0.388 0.000 0.989 128 I CA -0.400 60.617 61.300 -0.472 0.000 1.188 128 I CB 1.570 39.181 38.000 -0.648 0.000 1.342 128 I HN 0.515 nan 8.210 nan 0.000 0.457 129 D N 5.624 125.748 120.400 -0.459 0.000 2.256 129 D HA 0.392 5.044 4.640 0.020 0.000 0.240 129 D C -1.152 174.913 176.300 -0.391 0.000 1.062 129 D CA -0.299 53.549 54.000 -0.253 0.000 0.832 129 D CB 0.886 41.609 40.800 -0.129 0.000 1.135 129 D HN 0.230 nan 8.370 nan 0.000 0.484 130 F N 3.051 122.988 119.950 -0.021 0.000 2.334 130 F HA 0.512 5.051 4.527 0.019 0.000 0.343 130 F C 1.059 176.964 175.800 0.176 0.000 1.136 130 F CA -0.423 57.633 58.000 0.094 0.000 1.237 130 F CB 1.425 40.542 39.000 0.194 0.000 1.525 130 F HN 0.419 nan 8.300 nan 0.000 0.528 131 G N 0.121 109.069 108.800 0.248 0.000 3.387 131 G HA2 0.110 4.082 3.960 0.020 0.000 0.194 131 G HA3 0.110 4.082 3.960 0.020 0.000 0.194 131 G C 0.948 176.002 174.900 0.256 0.000 1.417 131 G CA 0.006 45.238 45.100 0.220 0.000 0.777 131 G HN 0.173 nan 8.290 nan 0.000 0.721 132 T N 1.097 115.745 114.554 0.156 0.000 2.737 132 T HA 0.284 4.646 4.350 0.020 0.000 0.265 132 T C 1.076 175.834 174.700 0.097 0.000 1.038 132 T CA 1.506 63.682 62.100 0.126 0.000 1.144 132 T CB -0.303 68.609 68.868 0.074 0.000 0.866 132 T HN 0.668 nan 8.240 nan 0.000 0.434 133 A N 0.753 123.613 122.820 0.067 0.000 2.337 133 A HA 0.611 4.943 4.320 0.020 0.000 0.331 133 A C -0.160 177.422 177.584 -0.003 0.000 1.137 133 A CA -0.596 51.463 52.037 0.037 0.000 0.807 133 A CB 0.949 19.964 19.000 0.026 0.000 1.250 133 A HN 0.179 nan 8.150 nan 0.000 0.468 134 T N 2.447 116.974 114.554 -0.045 0.000 2.747 134 T HA 0.482 4.844 4.350 0.020 0.000 0.301 134 T C 0.323 174.878 174.700 -0.242 0.000 0.952 134 T CA 0.134 62.098 62.100 -0.227 0.000 0.983 134 T CB -0.006 68.715 68.868 -0.244 0.000 0.930 134 T HN 0.863 nan 8.240 nan 0.000 0.494 135 T N 0.943 115.295 114.554 -0.338 0.000 2.859 135 T HA 0.730 5.092 4.350 0.020 0.000 0.281 135 T C -0.663 173.806 174.700 -0.385 0.000 1.005 135 T CA -0.792 61.195 62.100 -0.189 0.000 1.025 135 T CB 0.576 69.405 68.868 -0.066 0.000 0.977 135 T HN 0.254 nan 8.240 nan 0.000 0.458 136 F N 1.312 121.227 119.950 -0.058 0.000 2.444 136 F HA 0.591 5.121 4.527 0.004 0.000 0.342 136 F C 0.129 175.942 175.800 0.023 0.000 1.121 136 F CA -0.871 57.106 58.000 -0.037 0.000 0.997 136 F CB 1.477 40.448 39.000 -0.047 0.000 1.130 136 F HN 0.689 nan 8.300 nan 0.000 0.454 137 C N 2.831 122.246 119.300 0.191 0.000 2.441 137 C HA 0.837 5.309 4.460 0.020 0.000 0.318 137 C C 0.001 175.083 174.990 0.152 0.000 1.222 137 C CA -0.918 58.212 59.018 0.187 0.000 1.474 137 C CB 0.703 28.644 27.740 0.335 0.000 2.125 137 C HN 0.909 nan 8.230 nan 0.000 0.479 138 A N 4.285 127.121 122.820 0.026 0.000 2.249 138 A HA 0.866 5.198 4.320 0.020 0.000 0.314 138 A C -0.692 176.924 177.584 0.054 0.000 1.290 138 A CA -0.247 51.833 52.037 0.070 0.000 0.893 138 A CB 0.111 19.066 19.000 -0.076 0.000 1.165 138 A HN 0.817 nan 8.150 nan 0.000 0.530 139 I N 2.317 123.049 120.570 0.270 0.000 2.498 139 I HA 0.366 4.548 4.170 0.020 0.000 0.290 139 I C 0.717 177.074 176.117 0.400 0.000 1.032 139 I CA -0.439 61.026 61.300 0.275 0.000 1.073 139 I CB 2.269 40.434 38.000 0.274 0.000 1.251 139 I HN 0.666 nan 8.210 nan 0.000 0.426 140 S N 3.502 119.419 115.700 0.361 0.000 2.661 140 S HA 0.191 4.672 4.470 0.020 0.000 0.265 140 S C 1.201 175.941 174.600 0.234 0.000 1.225 140 S CA -0.293 58.161 58.200 0.424 0.000 0.986 140 S CB 0.484 63.932 63.200 0.412 0.000 1.008 140 S HN 0.826 nan 8.310 nan 0.000 0.565 141 H N -0.056 119.076 119.070 0.103 0.000 2.495 141 H HA 0.181 4.749 4.556 0.019 0.000 0.287 141 H C 0.564 175.934 175.328 0.070 0.000 1.033 141 H CA 0.901 56.983 56.048 0.057 0.000 1.307 141 H CB -0.277 29.498 29.762 0.021 0.000 1.401 141 H HN 0.592 nan 8.280 nan 0.000 0.555 142 K N 1.327 121.441 120.400 -0.477 0.000 2.596 142 K HA 0.073 4.404 4.320 0.020 0.000 0.211 142 K C -0.260 176.284 176.600 -0.095 0.000 1.046 142 K CA -0.182 55.903 56.287 -0.338 0.000 1.202 142 K CB 0.261 32.527 32.500 -0.390 0.000 0.925 142 K HN 0.194 nan 8.250 nan 0.000 0.486 143 K N 0.009 120.401 120.400 -0.013 0.000 3.419 143 K HA -0.215 4.117 4.320 0.020 0.000 0.272 143 K C -0.829 175.813 176.600 0.070 0.000 0.973 143 K CA 0.401 56.718 56.287 0.050 0.000 0.749 143 K CB -1.331 31.193 32.500 0.040 0.000 1.403 143 K HN 0.332 nan 8.250 nan 0.000 0.456 144 A N 1.730 124.607 122.820 0.095 0.000 2.311 144 A HA 0.430 4.762 4.320 0.020 0.000 0.306 144 A C -1.120 176.566 177.584 0.169 0.000 1.189 144 A CA -0.587 51.519 52.037 0.114 0.000 0.791 144 A CB 0.533 19.577 19.000 0.074 0.000 1.172 144 A HN 0.356 nan 8.150 nan 0.000 0.481 145 Y N 3.825 124.167 120.300 0.070 0.000 2.486 145 Y HA 0.395 4.954 4.550 0.016 0.000 0.348 145 Y C 0.431 176.391 175.900 0.100 0.000 1.000 145 Y CA -0.444 57.704 58.100 0.081 0.000 1.253 145 Y CB 0.604 39.094 38.460 0.051 0.000 1.140 145 Y HN 0.599 nan 8.280 nan 0.000 0.526 146 L N 5.615 126.633 121.223 -0.342 0.000 2.592 146 L HA 0.366 4.718 4.340 0.020 0.000 0.227 146 L C 1.334 178.031 176.870 -0.288 0.000 1.127 146 L CA 0.413 55.115 54.840 -0.231 0.000 0.884 146 L CB -0.795 41.147 42.059 -0.195 0.000 1.065 146 L HN 0.963 nan 8.230 nan 0.000 0.457 147 G N -0.348 108.047 108.800 -0.676 0.000 2.545 147 G HA2 0.192 4.164 3.960 0.020 0.000 0.216 147 G HA3 0.192 4.164 3.960 0.020 0.000 0.216 147 G C -0.105 174.664 174.900 -0.218 0.000 1.314 147 G CA -0.353 44.601 45.100 -0.242 0.000 0.906 147 G HN 0.627 nan 8.290 nan 0.000 0.563 148 G N -1.869 106.935 108.800 0.007 0.000 2.566 148 G HA2 0.769 4.741 3.960 0.020 0.000 0.138 148 G HA3 0.769 4.741 3.960 0.020 0.000 0.138 148 G C -0.373 174.573 174.900 0.078 0.000 1.133 148 G CA 1.354 46.472 45.100 0.031 0.000 1.037 148 G HN 2.637 nan 8.290 nan 0.000 0.491 149 A N -0.782 122.118 122.820 0.132 0.000 2.469 149 A HA 0.868 5.200 4.320 0.020 0.000 0.299 149 A C -1.378 176.311 177.584 0.176 0.000 1.098 149 A CA -0.450 51.662 52.037 0.125 0.000 0.737 149 A CB 1.733 20.770 19.000 0.061 0.000 1.312 149 A HN 1.670 nan 8.150 nan 0.000 0.414 150 I N 1.175 121.823 120.570 0.130 0.000 2.499 150 I HA 0.609 4.791 4.170 0.020 0.000 0.288 150 I C -1.729 174.446 176.117 0.095 0.000 1.048 150 I CA -0.824 60.543 61.300 0.112 0.000 1.062 150 I CB 1.240 39.291 38.000 0.084 0.000 1.238 150 I HN 0.647 nan 8.210 nan 0.000 0.426 151 L N 8.490 129.772 121.223 0.098 0.000 2.333 151 L HA 0.667 5.019 4.340 0.020 0.000 0.269 151 L C -2.244 174.655 176.870 0.048 0.000 1.010 151 L CA -1.908 52.979 54.840 0.077 0.000 0.818 151 L CB 2.348 44.476 42.059 0.115 0.000 1.306 151 L HN 0.432 nan 8.230 nan 0.000 0.430 152 P HA 0.064 nan 4.420 nan 0.000 0.268 152 P C -0.166 177.153 177.300 0.031 0.000 1.205 152 P CA -0.108 63.012 63.100 0.033 0.000 0.771 152 P CB 0.696 32.412 31.700 0.027 0.000 0.858 153 G N 1.835 110.657 108.800 0.036 0.000 2.570 153 G HA2 0.130 4.102 3.960 0.020 0.000 0.276 153 G HA3 0.130 4.102 3.960 0.020 0.000 0.276 153 G C 1.176 176.054 174.900 -0.036 0.000 1.346 153 G CA -0.634 44.491 45.100 0.041 0.000 1.034 153 G HN 0.439 nan 8.290 nan 0.000 0.512 154 L N -1.244 119.866 121.223 -0.189 0.000 2.131 154 L HA 0.046 4.398 4.340 0.020 0.000 0.206 154 L C 2.964 179.634 176.870 -0.333 0.000 1.087 154 L CA 0.898 55.500 54.840 -0.397 0.000 0.767 154 L CB -0.388 41.122 42.059 -0.915 0.000 0.917 154 L HN 0.436 nan 8.230 nan 0.000 0.441 155 R N 0.701 121.042 120.500 -0.265 0.000 2.093 155 R HA -0.019 4.333 4.340 0.020 0.000 0.224 155 R C 2.166 178.474 176.300 0.013 0.000 1.101 155 R CA 1.093 57.181 56.100 -0.019 0.000 0.979 155 R CB -0.281 30.151 30.300 0.220 0.000 0.877 155 R HN 0.224 nan 8.270 nan 0.000 0.441 156 L N -0.240 120.994 121.223 0.019 0.000 2.217 156 L HA -0.049 4.303 4.340 0.020 0.000 0.211 156 L C 1.950 178.825 176.870 0.009 0.000 1.107 156 L CA 1.010 55.863 54.840 0.022 0.000 0.783 156 L CB -0.253 41.824 42.059 0.031 0.000 0.919 156 L HN 0.219 nan 8.230 nan 0.000 0.442 157 S N 0.185 115.882 115.700 -0.005 0.000 2.357 157 S HA -0.086 4.396 4.470 0.020 0.000 0.221 157 S C 2.221 176.822 174.600 0.001 0.000 1.031 157 S CA 1.130 59.329 58.200 -0.001 0.000 0.982 157 S CB -0.139 63.057 63.200 -0.005 0.000 0.853 157 S HN 0.477 nan 8.310 nan 0.000 0.458 158 A N 2.099 124.914 122.820 -0.009 0.000 1.902 158 A HA -0.151 4.181 4.320 0.020 0.000 0.217 158 A C 1.676 179.267 177.584 0.010 0.000 1.181 158 A CA 1.715 53.753 52.037 0.001 0.000 0.623 158 A CB -0.632 18.365 19.000 -0.005 0.000 0.818 158 A HN 0.359 nan 8.150 nan 0.000 0.443 159 D N -0.103 120.305 120.400 0.012 0.000 2.269 159 D HA 0.082 4.734 4.640 0.020 0.000 0.208 159 D C 2.023 178.331 176.300 0.014 0.000 0.963 159 D CA 1.108 55.117 54.000 0.016 0.000 0.864 159 D CB -0.240 40.572 40.800 0.020 0.000 0.936 159 D HN 0.447 nan 8.370 nan 0.000 0.505 160 A N 0.393 123.221 122.820 0.013 0.000 1.968 160 A HA -0.031 4.301 4.320 0.020 0.000 0.217 160 A C 2.214 179.806 177.584 0.013 0.000 1.169 160 A CA 0.586 52.630 52.037 0.013 0.000 0.638 160 A CB -0.482 18.526 19.000 0.013 0.000 0.812 160 A HN 0.192 nan 8.150 nan 0.000 0.446 161 L N 0.234 121.465 121.223 0.014 0.000 2.313 161 L HA -0.076 4.276 4.340 0.020 0.000 0.214 161 L C 2.720 179.599 176.870 0.014 0.000 1.119 161 L CA 1.211 56.060 54.840 0.015 0.000 0.809 161 L CB -0.111 41.959 42.059 0.017 0.000 0.933 161 L HN 0.580 nan 8.230 nan 0.000 0.449 162 S N -1.295 114.414 115.700 0.014 0.000 2.458 162 S HA -0.023 4.459 4.470 0.020 0.000 0.223 162 S C 1.858 176.464 174.600 0.011 0.000 1.019 162 S CA 0.135 58.343 58.200 0.013 0.000 0.937 162 S CB 0.185 63.393 63.200 0.014 0.000 0.788 162 S HN 0.216 nan 8.310 nan 0.000 0.511 163 K N 1.698 122.104 120.400 0.011 0.000 2.078 163 K HA 0.290 4.622 4.320 0.020 0.000 0.203 163 K C 1.839 178.445 176.600 0.009 0.000 1.043 163 K CA 0.858 57.151 56.287 0.009 0.000 0.960 163 K CB -0.075 32.430 32.500 0.009 0.000 0.761 163 K HN 0.275 nan 8.250 nan 0.000 0.448 164 N N 0.070 118.776 118.700 0.010 0.000 2.461 164 N HA -0.007 4.745 4.740 0.020 0.000 0.188 164 N C -0.580 174.936 175.510 0.009 0.000 1.134 164 N CA 0.695 53.751 53.050 0.009 0.000 0.878 164 N CB 0.638 39.131 38.487 0.009 0.000 0.972 164 N HN 0.064 nan 8.380 nan 0.000 0.456 165 T N 0.755 115.315 114.554 0.010 0.000 2.892 165 T HA 0.437 4.799 4.350 0.020 0.000 0.311 165 T C -0.072 174.634 174.700 0.010 0.000 1.033 165 T CA -0.607 61.499 62.100 0.010 0.000 0.991 165 T CB 1.847 70.722 68.868 0.012 0.000 0.981 165 T HN 0.060 nan 8.240 nan 0.000 0.457 166 A N 3.304 126.129 122.820 0.009 0.000 2.445 166 A HA 0.519 4.851 4.320 0.020 0.000 0.242 166 A C 0.781 178.370 177.584 0.008 0.000 1.075 166 A CA -0.304 51.738 52.037 0.008 0.000 0.777 166 A CB 0.014 19.018 19.000 0.007 0.000 1.013 166 A HN 0.753 nan 8.150 nan 0.000 0.493 167 K N -1.201 119.204 120.400 0.008 0.000 3.117 167 K HA -0.182 4.149 4.320 0.020 0.000 0.269 167 K C -0.837 175.768 176.600 0.010 0.000 1.098 167 K CA 1.048 57.340 56.287 0.008 0.000 0.785 167 K CB -2.152 30.353 32.500 0.008 0.000 1.242 167 K HN 0.675 nan 8.250 nan 0.000 0.491 168 L N 0.467 121.697 121.223 0.011 0.000 2.441 168 L HA 0.413 4.765 4.340 0.020 0.000 0.270 168 L C -2.414 174.463 176.870 0.013 0.000 0.973 168 L CA -1.591 53.256 54.840 0.012 0.000 0.842 168 L CB 2.090 44.157 42.059 0.013 0.000 1.239 168 L HN -0.152 nan 8.230 nan 0.000 0.406 169 P HA 0.343 nan 4.420 nan 0.000 0.280 169 P C -1.119 176.190 177.300 0.015 0.000 1.272 169 P CA -0.575 62.533 63.100 0.013 0.000 0.819 169 P CB 1.168 32.876 31.700 0.012 0.000 1.122 170 S N -0.417 115.292 115.700 0.016 0.000 2.548 170 S HA 0.397 4.879 4.470 0.020 0.000 0.277 170 S C 0.112 174.724 174.600 0.020 0.000 1.315 170 S CA -0.539 57.672 58.200 0.018 0.000 1.050 170 S CB 0.462 63.673 63.200 0.020 0.000 0.918 170 S HN 0.364 nan 8.310 nan 0.000 0.497 171 V N 1.829 121.756 119.914 0.022 0.000 3.019 171 V HA 0.462 4.594 4.120 0.020 0.000 0.317 171 V C -0.414 175.697 176.094 0.029 0.000 1.094 171 V CA -1.041 61.272 62.300 0.022 0.000 1.000 171 V CB 2.038 33.873 31.823 0.020 0.000 1.060 171 V HN 1.061 nan 8.190 nan 0.000 0.443 172 E N 3.489 123.706 120.200 0.028 0.000 2.313 172 E HA 0.384 4.746 4.350 0.020 0.000 0.272 172 E C -0.930 175.692 176.600 0.036 0.000 1.038 172 E CA -0.582 55.841 56.400 0.039 0.000 0.863 172 E CB 1.307 31.024 29.700 0.029 0.000 1.060 172 E HN 0.374 nan 8.360 nan 0.000 0.402 173 I N 5.103 125.713 120.570 0.067 0.000 2.291 173 I HA 0.172 4.354 4.170 0.020 0.000 0.292 173 I C 0.168 176.314 176.117 0.048 0.000 1.064 173 I CA -0.264 61.071 61.300 0.058 0.000 1.269 173 I CB -0.604 37.448 38.000 0.086 0.000 1.418 173 I HN 0.445 nan 8.210 nan 0.000 0.485 174 I N 3.744 124.303 120.570 -0.017 0.000 2.957 174 I HA 0.469 4.651 4.170 0.020 0.000 0.310 174 I C -0.181 175.807 176.117 -0.215 0.000 1.063 174 I CA -1.286 59.965 61.300 -0.082 0.000 1.033 174 I CB 1.964 39.913 38.000 -0.085 0.000 1.230 174 I HN 0.442 nan 8.210 nan 0.000 0.447 175 K N 3.167 123.382 120.400 -0.308 0.000 2.166 175 K HA 0.196 4.528 4.320 0.020 0.000 0.273 175 K C -0.466 175.714 176.600 -0.700 0.000 1.095 175 K CA -0.037 55.855 56.287 -0.658 0.000 0.985 175 K CB -0.345 31.928 32.500 -0.378 0.000 1.172 175 K HN 0.766 nan 8.250 nan 0.000 0.401 176 T N 2.571 116.560 114.554 -0.941 0.000 2.919 176 T HA 0.005 4.367 4.350 0.020 0.000 0.302 176 T C 0.785 175.344 174.700 -0.235 0.000 1.031 176 T CA -0.623 61.222 62.100 -0.425 0.000 1.127 176 T CB 1.438 70.191 68.868 -0.192 0.000 0.952 176 T HN 0.552 nan 8.240 nan 0.000 0.540 177 E N 0.994 121.177 120.200 -0.029 0.000 2.332 177 E HA 0.135 4.497 4.350 0.020 0.000 0.202 177 E C 0.875 177.537 176.600 0.104 0.000 0.877 177 E CA 0.183 56.619 56.400 0.060 0.000 0.979 177 E CB 0.418 30.118 29.700 0.000 0.000 0.969 177 E HN 0.550 nan 8.360 nan 0.000 0.495 178 S N 0.198 115.942 115.700 0.073 0.000 2.452 178 S HA 0.197 4.679 4.470 0.020 0.000 0.284 178 S C 0.932 175.569 174.600 0.061 0.000 1.171 178 S CA -0.168 58.056 58.200 0.040 0.000 1.064 178 S CB 1.329 64.542 63.200 0.021 0.000 0.967 178 S HN 0.102 nan 8.310 nan 0.000 0.484 179 V N 6.050 125.928 119.914 -0.061 0.000 2.591 179 V HA 0.130 4.261 4.120 0.020 0.000 0.249 179 V C 0.408 176.488 176.094 -0.023 0.000 1.053 179 V CA 1.221 63.448 62.300 -0.121 0.000 1.068 179 V CB 0.236 31.829 31.823 -0.383 0.000 0.689 179 V HN 0.725 nan 8.190 nan 0.000 0.462 180 V N 2.317 122.217 119.914 -0.023 0.000 2.339 180 V HA 0.539 4.671 4.120 0.020 0.000 0.261 180 V C 0.849 176.950 176.094 0.012 0.000 1.058 180 V CA 0.128 62.425 62.300 -0.005 0.000 0.897 180 V CB 0.050 31.865 31.823 -0.014 0.000 1.052 180 V HN 0.396 nan 8.190 nan 0.000 0.480 181 G N 3.956 112.770 108.800 0.024 0.000 2.355 181 G HA2 0.334 4.305 3.960 0.020 0.000 0.276 181 G HA3 0.334 4.305 3.960 0.020 0.000 0.276 181 G C 0.534 175.445 174.900 0.017 0.000 1.198 181 G CA -0.521 44.595 45.100 0.027 0.000 0.876 181 G HN 0.726 nan 8.290 nan 0.000 0.478 182 R N 0.836 121.344 120.500 0.014 0.000 2.317 182 R HA 0.231 4.583 4.340 0.020 0.000 0.208 182 R C 0.751 177.057 176.300 0.010 0.000 0.914 182 R CA 0.139 56.245 56.100 0.010 0.000 1.060 182 R CB 0.448 30.752 30.300 0.007 0.000 1.015 182 R HN 0.441 nan 8.270 nan 0.000 0.498 183 S N -2.246 113.462 115.700 0.013 0.000 2.607 183 S HA 0.200 4.682 4.470 0.020 0.000 0.273 183 S C 0.793 175.403 174.600 0.017 0.000 1.148 183 S CA -0.720 57.488 58.200 0.013 0.000 0.833 183 S CB 1.788 64.994 63.200 0.011 0.000 1.130 183 S HN 0.017 nan 8.310 nan 0.000 0.470 184 T N 2.564 117.127 114.554 0.015 0.000 2.759 184 T HA -0.082 4.279 4.350 0.020 0.000 0.269 184 T C 1.734 176.446 174.700 0.020 0.000 1.042 184 T CA 1.569 63.680 62.100 0.018 0.000 1.140 184 T CB -0.349 68.528 68.868 0.015 0.000 0.864 184 T HN 0.489 nan 8.240 nan 0.000 0.455 185 I N 1.135 121.716 120.570 0.018 0.000 2.286 185 I HA -0.111 4.071 4.170 0.020 0.000 0.248 185 I C 2.301 178.431 176.117 0.022 0.000 1.115 185 I CA 1.456 62.767 61.300 0.018 0.000 1.392 185 I CB -0.215 37.793 38.000 0.014 0.000 1.065 185 I HN 0.277 nan 8.210 nan 0.000 0.418 186 E N -1.004 119.210 120.200 0.023 0.000 2.230 186 E HA -0.074 4.287 4.350 0.020 0.000 0.192 186 E C 2.238 178.866 176.600 0.046 0.000 0.987 186 E CA 0.877 57.295 56.400 0.030 0.000 0.841 186 E CB 0.070 29.785 29.700 0.024 0.000 0.783 186 E HN 0.363 nan 8.360 nan 0.000 0.481 187 S N 1.077 116.802 115.700 0.042 0.000 2.368 187 S HA -0.102 4.380 4.470 0.020 0.000 0.224 187 S C 2.016 176.653 174.600 0.062 0.000 1.029 187 S CA 0.622 58.852 58.200 0.050 0.000 0.988 187 S CB -0.064 63.158 63.200 0.037 0.000 0.838 187 S HN 0.290 nan 8.310 nan 0.000 0.462 188 I N 1.269 121.869 120.570 0.050 0.000 2.353 188 I HA -0.215 3.967 4.170 0.020 0.000 0.248 188 I C 2.251 178.406 176.117 0.064 0.000 1.119 188 I CA 1.255 62.585 61.300 0.051 0.000 1.417 188 I CB -0.134 37.887 38.000 0.035 0.000 1.078 188 I HN 0.293 nan 8.210 nan 0.000 0.421 189 Q N 0.113 119.949 119.800 0.061 0.000 2.119 189 Q HA -0.154 4.197 4.340 0.020 0.000 0.201 189 Q C 2.261 178.333 176.000 0.120 0.000 0.972 189 Q CA 2.025 57.865 55.803 0.063 0.000 0.847 189 Q CB 0.017 28.773 28.738 0.030 0.000 0.903 189 Q HN 0.468 nan 8.270 nan 0.000 0.433 190 S N 0.032 115.827 115.700 0.159 0.000 2.406 190 S HA -0.065 4.417 4.470 0.020 0.000 0.228 190 S C 1.840 176.636 174.600 0.326 0.000 1.020 190 S CA 0.909 59.290 58.200 0.302 0.000 0.965 190 S CB -0.282 63.060 63.200 0.237 0.000 0.798 190 S HN 0.598 nan 8.310 nan 0.000 0.488 191 G N 1.751 110.666 108.800 0.193 0.000 2.414 191 G HA2 -0.141 3.831 3.960 0.020 0.000 0.215 191 G HA3 -0.141 3.831 3.960 0.020 0.000 0.215 191 G C 1.465 176.451 174.900 0.142 0.000 1.188 191 G CA 1.039 46.231 45.100 0.154 0.000 0.783 191 G HN 0.561 nan 8.290 nan 0.000 0.537 192 V N -2.286 117.699 119.914 0.118 0.000 3.510 192 V HA 0.221 4.353 4.120 0.020 0.000 0.270 192 V C 1.825 178.000 176.094 0.135 0.000 1.201 192 V CA 1.204 63.558 62.300 0.090 0.000 1.166 192 V CB -0.681 31.163 31.823 0.034 0.000 0.825 192 V HN 0.381 nan 8.190 nan 0.000 0.484 193 Y N -0.214 120.101 120.300 0.024 0.000 2.594 193 Y HA 0.267 4.829 4.550 0.020 0.000 0.283 193 Y C 1.960 177.813 175.900 -0.079 0.000 1.140 193 Y CA 0.734 58.806 58.100 -0.047 0.000 1.261 193 Y CB 0.366 38.665 38.460 -0.269 0.000 1.358 193 Y HN 0.203 nan 8.280 nan 0.000 0.513 194 Y N -0.296 120.136 120.300 0.221 0.000 2.482 194 Y HA 0.249 4.810 4.550 0.018 0.000 0.270 194 Y C 2.236 178.165 175.900 0.048 0.000 1.152 194 Y CA 0.572 58.742 58.100 0.118 0.000 1.292 194 Y CB -0.255 38.309 38.460 0.173 0.000 1.070 194 Y HN 0.207 nan 8.280 nan 0.000 0.528 195 G N -0.676 108.220 108.800 0.160 0.000 2.395 195 G HA2 -0.176 3.796 3.960 0.020 0.000 0.214 195 G HA3 -0.176 3.796 3.960 0.020 0.000 0.214 195 G C 1.749 176.672 174.900 0.038 0.000 1.177 195 G CA 0.973 46.130 45.100 0.094 0.000 0.794 195 G HN 0.282 nan 8.290 nan 0.000 0.532 196 V N 0.823 120.741 119.914 0.006 0.000 2.515 196 V HA 0.014 4.146 4.120 0.020 0.000 0.250 196 V C 2.455 178.465 176.094 -0.139 0.000 1.058 196 V CA 1.269 63.546 62.300 -0.037 0.000 1.064 196 V CB -0.138 31.678 31.823 -0.013 0.000 0.675 196 V HN 0.300 nan 8.190 nan 0.000 0.461 197 L N 0.603 121.702 121.223 -0.207 0.000 2.042 197 L HA -0.077 4.275 4.340 0.020 0.000 0.210 197 L C 2.334 179.167 176.870 -0.062 0.000 1.076 197 L CA 2.574 57.282 54.840 -0.219 0.000 0.749 197 L CB -1.409 40.559 42.059 -0.152 0.000 0.893 197 L HN 0.477 nan 8.230 nan 0.000 0.432 198 G N -1.601 107.199 108.800 -0.000 0.000 2.494 198 G HA2 -0.058 3.914 3.960 0.020 0.000 0.216 198 G HA3 -0.058 3.914 3.960 0.020 0.000 0.216 198 G C 1.628 176.518 174.900 -0.018 0.000 1.140 198 G CA 0.566 45.673 45.100 0.012 0.000 0.801 198 G HN 0.543 nan 8.290 nan 0.000 0.536 199 A N -0.121 122.686 122.820 -0.021 0.000 1.969 199 A HA 0.006 4.338 4.320 0.020 0.000 0.218 199 A C 2.483 180.014 177.584 -0.088 0.000 1.169 199 A CA 1.541 53.549 52.037 -0.049 0.000 0.635 199 A CB -0.812 18.188 19.000 -0.001 0.000 0.810 199 A HN 0.386 nan 8.150 nan 0.000 0.445 200 C N -0.754 118.565 119.300 0.033 0.000 2.489 200 C HA -0.022 4.450 4.460 0.020 0.000 0.279 200 C C 2.686 177.686 174.990 0.016 0.000 1.266 200 C CA 1.204 60.314 59.018 0.153 0.000 1.707 200 C CB -0.935 26.910 27.740 0.176 0.000 2.059 200 C HN 0.626 nan 8.230 nan 0.000 0.481 201 K N 0.492 120.890 120.400 -0.003 0.000 2.074 201 K HA -0.228 4.104 4.320 0.020 0.000 0.209 201 K C 1.949 178.523 176.600 -0.042 0.000 1.048 201 K CA 1.899 58.180 56.287 -0.009 0.000 0.926 201 K CB -0.182 32.321 32.500 0.004 0.000 0.713 201 K HN 0.425 nan 8.250 nan 0.000 0.444 202 E N 0.605 120.759 120.200 -0.076 0.000 2.016 202 E HA -0.123 4.238 4.350 0.020 0.000 0.190 202 E C 1.766 178.269 176.600 -0.161 0.000 0.985 202 E CA 0.825 57.170 56.400 -0.093 0.000 0.802 202 E CB -0.086 29.561 29.700 -0.089 0.000 0.762 202 E HN -0.006 nan 8.360 nan 0.000 0.448 203 L N 0.673 121.707 121.223 -0.315 0.000 2.079 203 L HA -0.110 4.241 4.340 0.020 0.000 0.210 203 L C 2.276 178.961 176.870 -0.309 0.000 1.081 203 L CA 1.459 56.010 54.840 -0.481 0.000 0.752 203 L CB -0.880 40.481 42.059 -1.163 0.000 0.896 203 L HN 0.310 nan 8.230 nan 0.000 0.433 204 I N -0.589 119.869 120.570 -0.187 0.000 2.179 204 I HA -0.356 3.826 4.170 0.020 0.000 0.242 204 I C 2.576 178.670 176.117 -0.038 0.000 1.088 204 I CA 1.513 62.800 61.300 -0.022 0.000 1.357 204 I CB -0.226 37.807 38.000 0.055 0.000 1.051 204 I HN 0.418 nan 8.210 nan 0.000 0.409 205 Q N 0.354 120.110 119.800 -0.073 0.000 2.230 205 Q HA -0.104 4.248 4.340 0.020 0.000 0.202 205 Q C 2.172 178.042 176.000 -0.217 0.000 0.963 205 Q CA 0.828 56.550 55.803 -0.135 0.000 0.866 205 Q CB -0.165 28.546 28.738 -0.045 0.000 0.931 205 Q HN 0.321 nan 8.270 nan 0.000 0.452 206 R N 0.579 121.025 120.500 -0.089 0.000 2.075 206 R HA 0.091 4.443 4.340 0.020 0.000 0.226 206 R C 2.204 178.470 176.300 -0.057 0.000 1.114 206 R CA 1.040 57.118 56.100 -0.036 0.000 0.972 206 R CB -0.319 29.950 30.300 -0.052 0.000 0.869 206 R HN 0.389 nan 8.270 nan 0.000 0.437 207 I N 0.029 120.559 120.570 -0.067 0.000 2.226 207 I HA -0.306 3.876 4.170 0.020 0.000 0.245 207 I C 2.664 178.782 176.117 0.003 0.000 1.100 207 I CA 1.273 62.540 61.300 -0.055 0.000 1.374 207 I CB -0.481 37.514 38.000 -0.008 0.000 1.057 207 I HN 0.305 nan 8.210 nan 0.000 0.413 208 H N 0.399 119.438 119.070 -0.050 0.000 2.422 208 H HA -0.209 4.358 4.556 0.019 0.000 0.298 208 H C 1.750 177.074 175.328 -0.007 0.000 1.098 208 H CA 1.927 57.982 56.048 0.012 0.000 1.315 208 H CB 0.050 29.720 29.762 -0.154 0.000 1.382 208 H HN 0.530 nan 8.280 nan 0.000 0.523 209 H N -0.995 118.026 119.070 -0.081 0.000 2.562 209 H HA 0.091 4.659 4.556 0.020 0.000 0.267 209 H C 1.775 177.037 175.328 -0.109 0.000 0.959 209 H CA 0.266 56.224 56.048 -0.149 0.000 1.204 209 H CB 0.711 30.418 29.762 -0.091 0.000 1.430 209 H HN 0.471 nan 8.280 nan 0.000 0.545 210 E N 0.481 120.670 120.200 -0.018 0.000 2.134 210 E HA 0.125 4.487 4.350 0.020 0.000 0.194 210 E C 2.101 178.609 176.600 -0.154 0.000 0.937 210 E CA 0.534 56.890 56.400 -0.074 0.000 0.874 210 E CB 0.185 29.835 29.700 -0.084 0.000 0.853 210 E HN 0.319 nan 8.360 nan 0.000 0.471 211 A N 0.037 122.672 122.820 -0.308 0.000 2.072 211 A HA 0.028 4.360 4.320 0.020 0.000 0.216 211 A C 1.381 178.622 177.584 -0.571 0.000 1.156 211 A CA 0.835 52.543 52.037 -0.549 0.000 0.701 211 A CB -0.209 18.255 19.000 -0.894 0.000 0.816 211 A HN 0.213 nan 8.150 nan 0.000 0.458 212 F N -0.998 118.951 119.950 -0.001 0.000 2.784 212 F HA 0.106 4.645 4.527 0.020 0.000 0.323 212 F C 0.701 176.472 175.800 -0.048 0.000 1.085 212 F CA 0.071 58.074 58.000 0.004 0.000 1.196 212 F CB 0.087 39.121 39.000 0.058 0.000 1.053 212 F HN 0.359 nan 8.300 nan 0.000 0.578 213 N N 0.895 119.622 118.700 0.045 0.000 2.701 213 N HA -0.168 4.584 4.740 0.020 0.000 0.257 213 N C 0.668 176.147 175.510 -0.051 0.000 0.969 213 N CA 0.949 53.992 53.050 -0.012 0.000 0.786 213 N CB -1.786 36.700 38.487 -0.002 0.000 0.917 213 N HN 0.654 nan 8.380 nan 0.000 0.541 214 G N -2.638 106.029 108.800 -0.222 0.000 2.163 214 G HA2 -0.232 3.740 3.960 0.020 0.000 0.213 214 G HA3 -0.232 3.740 3.960 0.020 0.000 0.213 214 G C -0.375 174.571 174.900 0.078 0.000 0.991 214 G CA -0.018 44.986 45.100 -0.160 0.000 0.653 214 G HN 0.660 nan 8.290 nan 0.000 0.518 215 D N 0.549 121.016 120.400 0.111 0.000 2.377 215 D HA 0.430 5.082 4.640 0.020 0.000 0.245 215 D C 0.766 177.142 176.300 0.126 0.000 1.196 215 D CA -0.080 53.982 54.000 0.103 0.000 0.962 215 D CB 0.365 41.196 40.800 0.051 0.000 1.127 215 D HN 0.066 nan 8.370 nan 0.000 0.471 216 Q N 0.513 120.313 119.800 0.000 0.000 2.289 216 Q HA 0.263 4.615 4.340 0.020 0.000 0.273 216 Q C -0.202 175.708 176.000 -0.151 0.000 1.029 216 Q CA 0.216 55.986 55.803 -0.055 0.000 0.896 216 Q CB 0.488 29.187 28.738 -0.066 0.000 1.182 216 Q HN 0.429 nan 8.270 nan 0.000 0.385 217 I N -0.298 120.175 120.570 -0.162 0.000 2.892 217 I HA 0.598 4.780 4.170 0.020 0.000 0.306 217 I C -1.176 174.846 176.117 -0.159 0.000 1.078 217 I CA -1.409 59.763 61.300 -0.214 0.000 1.032 217 I CB 1.815 39.695 38.000 -0.200 0.000 1.229 217 I HN 0.277 nan 8.210 nan 0.000 0.435 218 L N 4.881 126.017 121.223 -0.145 0.000 2.349 218 L HA 0.604 4.956 4.340 0.020 0.000 0.278 218 L C -0.841 175.985 176.870 -0.072 0.000 0.996 218 L CA -0.300 54.460 54.840 -0.134 0.000 0.825 218 L CB 1.490 43.416 42.059 -0.222 0.000 1.243 218 L HN 0.523 nan 8.230 nan 0.000 0.412 219 I N 5.579 126.135 120.570 -0.024 0.000 2.371 219 I HA 0.305 4.486 4.170 0.020 0.000 0.290 219 I C -0.803 175.369 176.117 0.090 0.000 1.028 219 I CA -0.405 60.931 61.300 0.060 0.000 1.345 219 I CB 1.000 39.066 38.000 0.110 0.000 1.407 219 I HN 0.348 nan 8.210 nan 0.000 0.501 220 L N 6.370 127.646 121.223 0.088 0.000 2.356 220 L HA 0.691 5.042 4.340 0.020 0.000 0.277 220 L C -0.041 176.844 176.870 0.025 0.000 0.996 220 L CA -0.242 54.649 54.840 0.086 0.000 0.822 220 L CB 1.683 43.805 42.059 0.105 0.000 1.256 220 L HN 0.714 nan 8.230 nan 0.000 0.413 221 A N 2.196 124.954 122.820 -0.104 0.000 2.324 221 A HA 0.892 5.223 4.320 0.020 0.000 0.330 221 A C -0.256 177.269 177.584 -0.098 0.000 1.165 221 A CA -0.341 51.587 52.037 -0.181 0.000 0.813 221 A CB 1.548 20.177 19.000 -0.618 0.000 1.197 221 A HN 0.596 nan 8.150 nan 0.000 0.484 222 T N -0.265 114.301 114.554 0.020 0.000 2.812 222 T HA 0.786 5.147 4.350 0.020 0.000 0.294 222 T C -0.132 174.647 174.700 0.131 0.000 1.159 222 T CA 0.759 62.888 62.100 0.048 0.000 1.008 222 T CB 1.380 70.274 68.868 0.045 0.000 1.289 222 T HN 2.693 nan 8.240 nan 0.000 0.514 223 G N -0.341 108.509 108.800 0.082 0.000 2.555 223 G HA2 0.248 4.220 3.960 0.020 0.000 0.686 223 G HA3 0.248 4.220 3.960 0.020 0.000 0.686 223 G C 0.705 175.612 174.900 0.013 0.000 1.275 223 G CA 0.058 45.212 45.100 0.090 0.000 0.871 223 G HN 1.294 nan 8.290 nan 0.000 0.603 224 G N -0.968 107.780 108.800 -0.087 0.000 2.421 224 G HA2 0.191 4.163 3.960 0.020 0.000 0.217 224 G HA3 0.191 4.163 3.960 0.020 0.000 0.217 224 G C 1.268 175.959 174.900 -0.348 0.000 1.143 224 G CA 1.399 46.312 45.100 -0.311 0.000 0.784 224 G HN 0.580 nan 8.290 nan 0.000 0.541 225 F N 0.925 120.912 119.950 0.062 0.000 2.660 225 F HA 0.430 4.976 4.527 0.031 0.000 0.302 225 F C 2.365 178.060 175.800 -0.175 0.000 1.103 225 F CA -0.025 57.981 58.000 0.010 0.000 1.340 225 F CB 0.608 39.695 39.000 0.146 0.000 1.048 225 F HN 0.187 nan 8.300 nan 0.000 0.551 226 A N -0.490 122.301 122.820 -0.048 0.000 2.066 226 A HA -0.085 4.247 4.320 0.020 0.000 0.218 226 A C 2.212 179.721 177.584 -0.125 0.000 1.157 226 A CA 1.414 53.293 52.037 -0.263 0.000 0.670 226 A CB -0.583 18.398 19.000 -0.033 0.000 0.804 226 A HN 0.262 nan 8.150 nan 0.000 0.453 227 S N 0.121 115.765 115.700 -0.093 0.000 2.474 227 S HA -0.013 4.469 4.470 0.020 0.000 0.235 227 S C 1.400 175.936 174.600 -0.106 0.000 0.997 227 S CA 0.966 59.139 58.200 -0.045 0.000 0.949 227 S CB -0.318 62.847 63.200 -0.059 0.000 0.766 227 S HN 0.539 nan 8.310 nan 0.000 0.517 228 L N -0.355 120.672 121.223 -0.325 0.000 2.554 228 L HA 0.195 4.547 4.340 0.020 0.000 0.226 228 L C 0.306 176.769 176.870 -0.679 0.000 1.137 228 L CA 0.609 55.125 54.840 -0.540 0.000 0.863 228 L CB -0.226 41.380 42.059 -0.756 0.000 0.985 228 L HN 0.239 nan 8.230 nan 0.000 0.451 229 F N -1.769 118.184 119.950 0.005 0.000 2.805 229 F HA 0.170 4.709 4.527 0.019 0.000 0.317 229 F C 1.402 177.135 175.800 -0.112 0.000 1.146 229 F CA -0.686 57.295 58.000 -0.031 0.000 1.265 229 F CB -0.216 38.739 39.000 -0.074 0.000 0.992 229 F HN -0.084 nan 8.300 nan 0.000 0.511 230 D N 1.205 121.625 120.400 0.032 0.000 2.097 230 D HA -0.197 4.454 4.640 0.020 0.000 0.197 230 D C 2.281 178.500 176.300 -0.135 0.000 0.984 230 D CA 1.430 55.384 54.000 -0.075 0.000 0.826 230 D CB 0.331 41.153 40.800 0.036 0.000 0.973 230 D HN 0.023 nan 8.370 nan 0.000 0.460 231 K N -0.083 120.288 120.400 -0.048 0.000 2.209 231 K HA -0.124 4.208 4.320 0.020 0.000 0.204 231 K C 1.960 178.542 176.600 -0.031 0.000 1.048 231 K CA 1.158 57.430 56.287 -0.026 0.000 0.940 231 K CB -0.051 32.459 32.500 0.015 0.000 0.729 231 K HN 0.157 nan 8.250 nan 0.000 0.451 232 Q N -0.554 119.225 119.800 -0.036 0.000 2.049 232 Q HA 0.057 4.409 4.340 0.020 0.000 0.198 232 Q C 1.152 177.115 176.000 -0.062 0.000 0.971 232 Q CA 1.374 57.169 55.803 -0.013 0.000 0.833 232 Q CB -0.398 28.355 28.738 0.024 0.000 0.896 232 Q HN 0.447 nan 8.270 nan 0.000 0.434 233 G N 1.184 109.894 108.800 -0.150 0.000 2.325 233 G HA2 -0.202 3.770 3.960 0.020 0.000 0.248 233 G HA3 -0.202 3.770 3.960 0.020 0.000 0.248 233 G C 0.160 174.983 174.900 -0.128 0.000 1.108 233 G CA 0.397 45.408 45.100 -0.148 0.000 0.881 233 G HN 0.295 nan 8.290 nan 0.000 0.494 234 L N -0.418 120.689 121.223 -0.193 0.000 2.408 234 L HA 0.497 4.849 4.340 0.020 0.000 0.215 234 L C 0.916 177.819 176.870 0.054 0.000 1.081 234 L CA 1.013 55.822 54.840 -0.052 0.000 0.840 234 L CB 0.049 42.114 42.059 0.010 0.000 1.002 234 L HN 0.630 nan 8.230 nan 0.000 0.468 235 Y N -4.480 115.850 120.300 0.050 0.000 2.553 235 Y HA 0.479 5.040 4.550 0.018 0.000 0.347 235 Y C 0.484 176.374 175.900 -0.015 0.000 1.019 235 Y CA -1.290 56.834 58.100 0.040 0.000 1.032 235 Y CB 0.343 38.859 38.460 0.095 0.000 1.284 235 Y HN -0.192 nan 8.280 nan 0.000 0.466 236 D N -0.101 120.390 120.400 0.152 0.000 2.085 236 D HA -0.080 4.572 4.640 0.020 0.000 0.199 236 D C -0.029 176.230 176.300 -0.069 0.000 0.981 236 D CA 1.614 55.597 54.000 -0.028 0.000 0.834 236 D CB 0.089 40.843 40.800 -0.078 0.000 0.992 236 D HN 0.548 nan 8.370 nan 0.000 0.457 237 H N -0.370 118.801 119.070 0.169 0.000 2.621 237 H HA 0.401 4.968 4.556 0.019 0.000 0.360 237 H C -0.553 174.859 175.328 0.140 0.000 1.163 237 H CA -0.549 55.599 56.048 0.167 0.000 1.194 237 H CB 2.545 32.365 29.762 0.097 0.000 1.649 237 H HN -0.029 nan 8.280 nan 0.000 0.532 238 L N 3.415 124.793 121.223 0.258 0.000 2.318 238 L HA 0.265 4.617 4.340 0.020 0.000 0.277 238 L C -0.976 175.956 176.870 0.103 0.000 1.008 238 L CA -0.784 54.083 54.840 0.045 0.000 0.846 238 L CB 0.871 42.991 42.059 0.102 0.000 1.220 238 L HN 0.293 nan 8.230 nan 0.000 0.423 239 V N 6.695 126.651 119.914 0.070 0.000 2.257 239 V HA 0.257 4.389 4.120 0.020 0.000 0.269 239 V C -1.410 174.722 176.094 0.063 0.000 1.040 239 V CA -1.013 61.341 62.300 0.090 0.000 0.813 239 V CB 0.867 32.761 31.823 0.117 0.000 1.065 239 V HN 0.620 nan 8.190 nan 0.000 0.457 240 P HA -0.103 nan 4.420 nan 0.000 0.222 240 P C 0.349 177.706 177.300 0.094 0.000 1.147 240 P CA 1.160 64.289 63.100 0.047 0.000 0.790 240 P CB 0.249 31.967 31.700 0.030 0.000 0.780 241 D N -1.952 118.510 120.400 0.103 0.000 2.593 241 D HA 0.070 4.721 4.640 0.020 0.000 0.241 241 D C 1.349 177.719 176.300 0.118 0.000 1.257 241 D CA -0.531 53.548 54.000 0.131 0.000 0.828 241 D CB -0.828 40.016 40.800 0.074 0.000 1.049 241 D HN -0.080 nan 8.370 nan 0.000 0.490 242 L N 0.160 121.446 121.223 0.105 0.000 2.127 242 L HA -0.088 4.263 4.340 0.020 0.000 0.211 242 L C 1.954 178.867 176.870 0.072 0.000 1.089 242 L CA 1.264 56.157 54.840 0.087 0.000 0.757 242 L CB -0.185 41.924 42.059 0.082 0.000 0.899 242 L HN 0.197 nan 8.230 nan 0.000 0.434 243 V N -0.863 119.101 119.914 0.083 0.000 2.453 243 V HA -0.208 3.924 4.120 0.020 0.000 0.247 243 V C 2.271 178.383 176.094 0.030 0.000 1.048 243 V CA 1.641 63.976 62.300 0.058 0.000 1.049 243 V CB -0.082 31.791 31.823 0.083 0.000 0.672 243 V HN 0.439 nan 8.190 nan 0.000 0.457 244 L N -0.693 120.547 121.223 0.029 0.000 2.217 244 L HA -0.145 4.207 4.340 0.020 0.000 0.211 244 L C 2.570 179.518 176.870 0.130 0.000 1.107 244 L CA 1.320 56.174 54.840 0.024 0.000 0.783 244 L CB -0.515 41.496 42.059 -0.079 0.000 0.919 244 L HN 0.415 nan 8.230 nan 0.000 0.442 245 Q N -0.085 119.789 119.800 0.124 0.000 2.049 245 Q HA -0.105 4.247 4.340 0.020 0.000 0.198 245 Q C 2.263 178.184 176.000 -0.132 0.000 0.971 245 Q CA 1.465 57.282 55.803 0.024 0.000 0.833 245 Q CB -0.318 28.464 28.738 0.075 0.000 0.896 245 Q HN 0.548 nan 8.270 nan 0.000 0.434 246 G N 0.508 109.268 108.800 -0.066 0.000 2.509 246 G HA2 -0.159 3.813 3.960 0.020 0.000 0.218 246 G HA3 -0.159 3.813 3.960 0.020 0.000 0.218 246 G C 1.313 176.167 174.900 -0.078 0.000 1.124 246 G CA 0.324 45.375 45.100 -0.081 0.000 0.776 246 G HN 0.204 nan 8.290 nan 0.000 0.547 247 I N -0.248 120.284 120.570 -0.063 0.000 2.353 247 I HA -0.051 4.131 4.170 0.020 0.000 0.248 247 I C 2.734 178.788 176.117 -0.106 0.000 1.119 247 I CA 0.746 62.039 61.300 -0.012 0.000 1.417 247 I CB -0.170 37.834 38.000 0.007 0.000 1.078 247 I HN 0.083 nan 8.210 nan 0.000 0.421 248 R N 0.973 121.311 120.500 -0.269 0.000 2.075 248 R HA -0.136 4.216 4.340 0.020 0.000 0.232 248 R C 2.217 178.289 176.300 -0.381 0.000 1.126 248 R CA 1.258 57.105 56.100 -0.421 0.000 0.963 248 R CB 0.037 29.855 30.300 -0.803 0.000 0.858 248 R HN 0.217 nan 8.270 nan 0.000 0.435 249 L N 0.500 121.516 121.223 -0.345 0.000 2.156 249 L HA -0.005 4.347 4.340 0.020 0.000 0.208 249 L C 2.422 179.124 176.870 -0.279 0.000 1.095 249 L CA 1.767 56.404 54.840 -0.339 0.000 0.770 249 L CB -1.318 40.518 42.059 -0.372 0.000 0.914 249 L HN 0.275 nan 8.230 nan 0.000 0.439 250 A N -0.677 122.009 122.820 -0.222 0.000 2.016 250 A HA 0.058 4.390 4.320 0.020 0.000 0.217 250 A C 2.464 179.672 177.584 -0.627 0.000 1.162 250 A CA 1.191 53.115 52.037 -0.188 0.000 0.662 250 A CB -0.349 18.710 19.000 0.099 0.000 0.812 250 A HN 0.335 nan 8.150 nan 0.000 0.450 251 A N -0.733 121.588 122.820 -0.832 0.000 1.929 251 A HA -0.033 4.299 4.320 0.020 0.000 0.216 251 A C 2.180 179.372 177.584 -0.653 0.000 1.176 251 A CA 1.664 52.983 52.037 -1.197 0.000 0.628 251 A CB -0.443 18.151 19.000 -0.676 0.000 0.816 251 A HN 0.521 nan 8.150 nan 0.000 0.444 252 M N -1.171 118.167 119.600 -0.438 0.000 2.132 252 M HA -0.048 4.444 4.480 0.020 0.000 0.263 252 M C 2.080 178.230 176.300 -0.249 0.000 1.065 252 M CA 1.561 56.682 55.300 -0.299 0.000 1.122 252 M CB -0.182 32.257 32.600 -0.268 0.000 1.365 252 M HN 0.415 nan 8.290 nan 0.000 0.411 253 M N -0.621 118.826 119.600 -0.255 0.000 2.460 253 M HA -0.139 4.352 4.480 0.020 0.000 0.263 253 M C 0.713 176.919 176.300 -0.156 0.000 1.071 253 M CA 1.048 56.245 55.300 -0.171 0.000 1.096 253 M CB -0.145 32.376 32.600 -0.131 0.000 1.408 253 M HN 0.307 nan 8.290 nan 0.000 0.463 254 N N -1.083 117.471 118.700 -0.244 0.000 2.170 254 N HA 0.073 4.825 4.740 0.020 0.000 0.222 254 N C 0.392 175.809 175.510 -0.155 0.000 1.218 254 N CA 0.065 53.016 53.050 -0.165 0.000 0.889 254 N CB 1.057 39.481 38.487 -0.105 0.000 1.083 254 N HN 0.139 nan 8.380 nan 0.000 0.520 255 T N 0.000 114.438 114.554 -0.194 0.000 3.816 255 T HA 0.000 4.362 4.350 0.020 0.000 0.228 255 T CA 0.000 62.016 62.100 -0.141 0.000 1.349 255 T CB 0.000 68.770 68.868 -0.163 0.000 0.612 255 T HN 0.000 nan 8.240 nan 0.000 0.658