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 2byy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRAVITGLG IVSSIGNNQQ EVLASLREGR SGITFSQELK DSGMRSHVWG DATA SEQUENCE NVKLDTTGLI DRKVVRFMSD ASIYAFLSME QAIADAGLSP EAYQNNPRVG DATA SEQUENCE LIAGSGGGSP RFQVFGADAM RGPRGLKAVG PYVVTKAMAS GVSACLATPF DATA SEQUENCE KIHGVNYSIS SACATSAHCI GNAVEQIQLG KQDIVFAGGG EELCWEMACE DATA SEQUENCE FDAMGALSTK YNDTPEKASR TYDAHRDGFV IAGGGGMVVV EELEHALARG DATA SEQUENCE AHIYAEIVGY GATSDGADMV APSGEGAVRC MKMAMHGVDT PIDYLNSEGT DATA SEQUENCE STPVGDVKEL AAIREVFGDK SPAISATKAM TGHSLGAAGV QEAIYSLLML DATA SEQUENCE EHGFIAPSIN IEELDEQAAG LNIVTETTDR ELTTVMSNSF GFGGTNATLV DATA SEQUENCE MRKLKD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 K N 2.889 123.293 120.400 0.007 0.000 2.382 2 K HA 0.316 4.663 4.320 0.044 0.000 0.275 2 K C -0.716 175.883 176.600 -0.001 0.000 1.009 2 K CA 0.059 56.347 56.287 0.002 0.000 0.970 2 K CB 0.357 32.855 32.500 -0.002 0.000 0.934 2 K HN 0.642 nan 8.250 nan 0.000 0.479 3 R N 0.502 120.999 120.500 -0.005 0.000 2.474 3 R HA 0.523 4.889 4.340 0.044 0.000 0.295 3 R C -0.451 175.836 176.300 -0.021 0.000 0.980 3 R CA -0.645 55.449 56.100 -0.009 0.000 0.934 3 R CB 1.671 31.966 30.300 -0.008 0.000 1.101 3 R HN 0.663 nan 8.270 nan 0.000 0.469 4 A N 2.473 125.276 122.820 -0.028 0.000 2.318 4 A HA 0.630 4.976 4.320 0.044 0.000 0.324 4 A C -0.332 177.223 177.584 -0.048 0.000 1.170 4 A CA -0.662 51.347 52.037 -0.048 0.000 0.810 4 A CB 1.090 20.053 19.000 -0.062 0.000 1.198 4 A HN 0.538 nan 8.150 nan 0.000 0.484 5 V N 0.017 119.897 119.914 -0.057 0.000 3.126 5 V HA 0.747 4.893 4.120 0.044 0.000 0.314 5 V C -0.652 175.406 176.094 -0.060 0.000 1.138 5 V CA -1.097 61.171 62.300 -0.053 0.000 1.034 5 V CB 1.766 33.557 31.823 -0.053 0.000 1.075 5 V HN 0.626 nan 8.190 nan 0.000 0.442 6 I N 2.381 122.932 120.570 -0.032 0.000 2.354 6 I HA 0.487 4.683 4.170 0.044 0.000 0.292 6 I C 0.963 177.115 176.117 0.058 0.000 0.989 6 I CA 0.158 61.460 61.300 0.004 0.000 1.188 6 I CB 1.157 39.174 38.000 0.029 0.000 1.342 6 I HN 1.049 nan 8.210 nan 0.000 0.457 7 T N 0.812 115.396 114.554 0.050 0.000 3.004 7 T HA 0.446 4.823 4.350 0.044 0.000 0.266 7 T C 0.546 175.346 174.700 0.166 0.000 0.986 7 T CA -0.183 61.931 62.100 0.024 0.000 0.902 7 T CB 0.782 69.631 68.868 -0.031 0.000 1.118 7 T HN 0.754 nan 8.240 nan 0.000 0.522 8 G N 1.377 110.320 108.800 0.238 0.000 2.673 8 G HA2 0.608 4.595 3.960 0.044 0.000 0.292 8 G HA3 0.608 4.595 3.960 0.044 0.000 0.292 8 G C -2.172 172.810 174.900 0.137 0.000 1.450 8 G CA -0.877 44.388 45.100 0.275 0.000 0.837 8 G HN 0.686 nan 8.290 nan 0.000 0.505 9 L N -1.709 119.563 121.223 0.083 0.000 2.540 9 L HA 1.039 5.405 4.340 0.044 0.000 0.256 9 L C -0.149 176.705 176.870 -0.026 0.000 1.001 9 L CA -0.821 53.988 54.840 -0.050 0.000 0.843 9 L CB 1.699 43.632 42.059 -0.210 0.000 1.436 9 L HN 1.285 nan 8.230 nan 0.000 0.410 10 G N 0.589 109.358 108.800 -0.051 0.000 2.706 10 G HA2 0.790 4.777 3.960 0.044 0.000 0.297 10 G HA3 0.790 4.777 3.960 0.044 0.000 0.297 10 G C -2.049 172.825 174.900 -0.042 0.000 1.403 10 G CA -0.667 44.411 45.100 -0.037 0.000 0.954 10 G HN 1.051 nan 8.290 nan 0.000 0.500 11 I N 0.591 121.149 120.570 -0.020 0.000 2.787 11 I HA 0.581 4.777 4.170 0.044 0.000 0.294 11 I C -1.574 174.538 176.117 -0.009 0.000 1.365 11 I CA -0.905 60.383 61.300 -0.020 0.000 1.029 11 I CB 2.319 40.308 38.000 -0.017 0.000 1.313 11 I HN 0.359 nan 8.210 nan 0.000 0.431 12 V N 6.348 126.244 119.914 -0.030 0.000 2.419 12 V HA 0.579 4.725 4.120 0.044 0.000 0.287 12 V C -0.295 175.720 176.094 -0.133 0.000 1.017 12 V CA -0.192 62.065 62.300 -0.071 0.000 0.844 12 V CB 1.325 33.107 31.823 -0.068 0.000 1.011 12 V HN 0.807 nan 8.190 nan 0.000 0.429 13 S N 2.500 118.145 115.700 -0.092 0.000 2.697 13 S HA 0.458 4.955 4.470 0.044 0.000 0.289 13 S C 1.190 175.733 174.600 -0.096 0.000 1.149 13 S CA 0.131 58.281 58.200 -0.084 0.000 0.850 13 S CB 1.871 65.103 63.200 0.053 0.000 1.151 13 S HN 0.915 nan 8.310 nan 0.000 0.491 14 S N 0.551 116.199 115.700 -0.086 0.000 2.442 14 S HA -0.096 4.401 4.470 0.044 0.000 0.236 14 S C 1.484 176.054 174.600 -0.050 0.000 1.007 14 S CA 1.136 59.288 58.200 -0.081 0.000 0.965 14 S CB -1.153 62.012 63.200 -0.059 0.000 0.773 14 S HN 1.068 nan 8.310 nan 0.000 0.504 15 I N -2.540 118.005 120.570 -0.042 0.000 3.941 15 I HA 0.657 4.853 4.170 0.044 0.000 0.335 15 I C 0.538 176.631 176.117 -0.039 0.000 1.402 15 I CA -0.362 60.907 61.300 -0.051 0.000 1.112 15 I CB 0.157 38.098 38.000 -0.097 0.000 1.043 15 I HN 0.287 nan 8.210 nan 0.000 0.395 16 G N 1.139 109.922 108.800 -0.029 0.000 2.378 16 G HA2 0.039 4.026 3.960 0.044 0.000 0.302 16 G HA3 0.039 4.026 3.960 0.044 0.000 0.302 16 G C -0.874 174.016 174.900 -0.016 0.000 1.669 16 G CA -0.645 44.444 45.100 -0.018 0.000 0.920 16 G HN 0.013 nan 8.290 nan 0.000 0.697 17 N N 0.140 118.832 118.700 -0.013 0.000 2.270 17 N HA 0.117 4.883 4.740 0.044 0.000 0.198 17 N C 0.411 175.924 175.510 0.006 0.000 1.117 17 N CA 0.575 53.619 53.050 -0.010 0.000 0.845 17 N CB 0.363 38.847 38.487 -0.005 0.000 0.980 17 N HN 0.847 nan 8.380 nan 0.000 0.486 18 N N -1.740 116.966 118.700 0.010 0.000 3.116 18 N HA -0.005 4.761 4.740 0.044 0.000 0.244 18 N C 0.471 175.997 175.510 0.027 0.000 1.485 18 N CA -0.659 52.402 53.050 0.019 0.000 0.884 18 N CB 0.581 39.079 38.487 0.019 0.000 1.415 18 N HN -0.167 nan 8.380 nan 0.000 0.524 19 Q N -1.123 118.699 119.800 0.037 0.000 2.124 19 Q HA -0.186 4.181 4.340 0.044 0.000 0.202 19 Q C 0.814 176.835 176.000 0.035 0.000 0.977 19 Q CA 1.520 57.355 55.803 0.052 0.000 0.850 19 Q CB -0.384 28.399 28.738 0.075 0.000 0.901 19 Q HN 0.613 nan 8.270 nan 0.000 0.429 20 Q N 1.350 121.161 119.800 0.017 0.000 2.020 20 Q HA -0.140 4.226 4.340 0.044 0.000 0.202 20 Q C 1.908 177.889 176.000 -0.032 0.000 0.982 20 Q CA 2.026 57.818 55.803 -0.018 0.000 0.838 20 Q CB -0.141 28.588 28.738 -0.016 0.000 0.899 20 Q HN 0.551 nan 8.270 nan 0.000 0.423 21 E N -0.456 119.733 120.200 -0.017 0.000 2.070 21 E HA -0.179 4.198 4.350 0.044 0.000 0.197 21 E C 1.986 178.568 176.600 -0.030 0.000 1.004 21 E CA 1.492 57.877 56.400 -0.025 0.000 0.805 21 E CB -0.123 29.569 29.700 -0.015 0.000 0.744 21 E HN 0.119 nan 8.360 nan 0.000 0.451 22 V N 1.416 121.325 119.914 -0.008 0.000 2.343 22 V HA -0.240 3.907 4.120 0.044 0.000 0.247 22 V C 2.306 178.390 176.094 -0.018 0.000 1.051 22 V CA 1.421 63.718 62.300 -0.005 0.000 1.036 22 V CB -0.426 31.439 31.823 0.071 0.000 0.654 22 V HN 0.239 nan 8.190 nan 0.000 0.451 23 L N 1.256 122.473 121.223 -0.010 0.000 1.990 23 L HA -0.180 4.187 4.340 0.044 0.000 0.213 23 L C 2.469 179.269 176.870 -0.117 0.000 1.072 23 L CA 2.648 57.465 54.840 -0.038 0.000 0.755 23 L CB -1.155 40.812 42.059 -0.154 0.000 0.889 23 L HN 0.227 nan 8.230 nan 0.000 0.432 24 A N -1.442 121.302 122.820 -0.128 0.000 1.908 24 A HA -0.231 4.115 4.320 0.044 0.000 0.218 24 A C 2.423 179.940 177.584 -0.112 0.000 1.181 24 A CA 2.204 54.158 52.037 -0.138 0.000 0.627 24 A CB -1.151 17.788 19.000 -0.103 0.000 0.818 24 A HN 0.572 nan 8.150 nan 0.000 0.445 25 S N -0.317 115.332 115.700 -0.085 0.000 2.359 25 S HA -0.114 4.382 4.470 0.044 0.000 0.224 25 S C 1.853 176.406 174.600 -0.079 0.000 1.035 25 S CA 1.533 59.685 58.200 -0.081 0.000 1.018 25 S CB -0.472 62.674 63.200 -0.089 0.000 0.876 25 S HN 0.512 nan 8.310 nan 0.000 0.448 26 L N 0.940 122.126 121.223 -0.062 0.000 2.017 26 L HA -0.103 4.263 4.340 0.044 0.000 0.208 26 L C 2.780 179.695 176.870 0.076 0.000 1.073 26 L CA 1.092 55.946 54.840 0.022 0.000 0.745 26 L CB -0.530 41.625 42.059 0.159 0.000 0.894 26 L HN 0.168 nan 8.230 nan 0.000 0.432 27 R N 0.919 121.363 120.500 -0.092 0.000 2.117 27 R HA -0.191 4.175 4.340 0.044 0.000 0.243 27 R C 1.640 177.861 176.300 -0.133 0.000 1.143 27 R CA 1.772 57.693 56.100 -0.299 0.000 0.968 27 R CB -0.552 29.473 30.300 -0.460 0.000 0.863 27 R HN 0.657 nan 8.270 nan 0.000 0.444 28 E N -0.986 119.156 120.200 -0.096 0.000 2.501 28 E HA 0.185 4.562 4.350 0.044 0.000 0.200 28 E C 0.493 177.068 176.600 -0.041 0.000 1.016 28 E CA 0.369 56.729 56.400 -0.067 0.000 0.921 28 E CB 0.385 30.043 29.700 -0.071 0.000 1.034 28 E HN 0.234 nan 8.360 nan 0.000 0.468 29 G N 2.318 111.100 108.800 -0.031 0.000 2.249 29 G HA2 -0.343 3.643 3.960 0.044 0.000 0.273 29 G HA3 -0.343 3.643 3.960 0.044 0.000 0.273 29 G C -0.060 174.820 174.900 -0.033 0.000 1.036 29 G CA 0.160 45.243 45.100 -0.027 0.000 0.824 29 G HN 0.246 nan 8.290 nan 0.000 0.504 30 R N 0.432 120.905 120.500 -0.044 0.000 2.298 30 R HA 0.400 4.766 4.340 0.044 0.000 0.310 30 R C 0.859 177.136 176.300 -0.039 0.000 1.068 30 R CA 0.254 56.332 56.100 -0.037 0.000 0.957 30 R CB 0.994 31.271 30.300 -0.038 0.000 1.003 30 R HN 0.275 nan 8.270 nan 0.000 0.454 31 S N 1.081 116.769 115.700 -0.021 0.000 2.576 31 S HA 0.168 4.664 4.470 0.044 0.000 0.276 31 S C 1.051 175.649 174.600 -0.004 0.000 1.339 31 S CA -0.242 57.951 58.200 -0.011 0.000 1.039 31 S CB 1.017 64.222 63.200 0.008 0.000 0.902 31 S HN 0.760 nan 8.310 nan 0.000 0.516 32 G N 3.570 112.370 108.800 -0.001 0.000 3.453 32 G HA2 0.259 4.246 3.960 0.044 0.000 0.263 32 G HA3 0.259 4.246 3.960 0.044 0.000 0.263 32 G C -0.006 174.920 174.900 0.045 0.000 1.060 32 G CA -0.283 44.820 45.100 0.006 0.000 0.793 32 G HN 0.590 nan 8.290 nan 0.000 0.532 33 I N 2.678 123.290 120.570 0.070 0.000 2.395 33 I HA 0.395 4.592 4.170 0.044 0.000 0.289 33 I C 0.629 176.848 176.117 0.169 0.000 1.023 33 I CA -0.397 60.980 61.300 0.129 0.000 1.350 33 I CB 0.516 38.584 38.000 0.114 0.000 1.409 33 I HN 0.082 nan 8.210 nan 0.000 0.507 34 T N 2.597 117.309 114.554 0.262 0.000 2.887 34 T HA 0.544 4.920 4.350 0.044 0.000 0.292 34 T C -0.519 174.341 174.700 0.267 0.000 1.087 34 T CA -0.738 61.526 62.100 0.274 0.000 1.009 34 T CB 1.795 70.839 68.868 0.294 0.000 1.203 34 T HN 0.206 nan 8.240 nan 0.000 0.518 35 F N 1.595 121.601 119.950 0.093 0.000 2.429 35 F HA 0.559 5.115 4.527 0.049 0.000 0.348 35 F C 0.455 176.187 175.800 -0.113 0.000 1.109 35 F CA -0.121 57.880 58.000 0.001 0.000 1.232 35 F CB 0.961 39.967 39.000 0.010 0.000 1.157 35 F HN 0.677 nan 8.300 nan 0.000 0.564 36 S N 4.896 119.819 115.700 -1.295 0.000 2.640 36 S HA 0.193 4.689 4.470 0.044 0.000 0.320 36 S C 0.493 174.350 174.600 -1.238 0.000 1.097 36 S CA -0.671 56.740 58.200 -1.314 0.000 1.092 36 S CB 1.287 63.137 63.200 -2.250 0.000 0.988 36 S HN 0.877 nan 8.310 nan 0.000 0.470 37 Q N 3.372 122.789 119.800 -0.639 0.000 2.167 37 Q HA -0.071 4.296 4.340 0.044 0.000 0.202 37 Q C 1.764 177.553 176.000 -0.353 0.000 0.970 37 Q CA 2.150 57.758 55.803 -0.325 0.000 0.855 37 Q CB -0.157 28.572 28.738 -0.015 0.000 0.911 37 Q HN 0.907 nan 8.270 nan 0.000 0.438 38 E N -0.448 119.540 120.200 -0.353 0.000 2.058 38 E HA -0.199 4.177 4.350 0.044 0.000 0.194 38 E C 1.779 178.205 176.600 -0.290 0.000 0.997 38 E CA 1.349 57.615 56.400 -0.223 0.000 0.801 38 E CB -0.166 29.520 29.700 -0.023 0.000 0.746 38 E HN 0.469 nan 8.360 nan 0.000 0.450 39 L N 0.499 121.440 121.223 -0.470 0.000 2.093 39 L HA -0.138 4.228 4.340 0.044 0.000 0.208 39 L C 2.841 179.524 176.870 -0.313 0.000 1.085 39 L CA 1.291 55.952 54.840 -0.299 0.000 0.755 39 L CB -0.446 41.414 42.059 -0.330 0.000 0.904 39 L HN 0.121 nan 8.230 nan 0.000 0.435 40 K N 0.164 120.239 120.400 -0.542 0.000 2.097 40 K HA -0.177 4.170 4.320 0.044 0.000 0.205 40 K C 1.496 177.859 176.600 -0.395 0.000 1.050 40 K CA 1.490 57.341 56.287 -0.725 0.000 0.938 40 K CB 0.101 32.083 32.500 -0.863 0.000 0.718 40 K HN 0.225 nan 8.250 nan 0.000 0.442 41 D N -0.075 120.135 120.400 -0.317 0.000 2.277 41 D HA -0.093 4.573 4.640 0.044 0.000 0.208 41 D C 1.811 177.928 176.300 -0.306 0.000 0.962 41 D CA 1.136 54.985 54.000 -0.251 0.000 0.865 41 D CB 0.078 40.755 40.800 -0.205 0.000 0.939 41 D HN 0.307 nan 8.370 nan 0.000 0.510 42 S N -0.712 114.761 115.700 -0.378 0.000 2.515 42 S HA 0.126 4.622 4.470 0.044 0.000 0.231 42 S C 1.775 176.175 174.600 -0.333 0.000 0.987 42 S CA 1.093 58.966 58.200 -0.545 0.000 0.936 42 S CB 0.213 63.023 63.200 -0.650 0.000 0.766 42 S HN 0.298 nan 8.310 nan 0.000 0.528 43 G N 0.401 109.082 108.800 -0.199 0.000 2.201 43 G HA2 -0.211 3.775 3.960 0.044 0.000 0.212 43 G HA3 -0.211 3.775 3.960 0.044 0.000 0.212 43 G C 0.051 174.945 174.900 -0.011 0.000 0.994 43 G CA -0.006 45.034 45.100 -0.099 0.000 0.644 43 G HN 0.482 nan 8.290 nan 0.000 0.508 44 M N 0.170 119.778 119.600 0.015 0.000 2.245 44 M HA 0.345 4.851 4.480 0.044 0.000 0.330 44 M C 1.846 178.246 176.300 0.167 0.000 1.098 44 M CA 0.204 55.557 55.300 0.089 0.000 1.172 44 M CB 0.480 33.141 32.600 0.103 0.000 1.467 44 M HN 0.192 nan 8.290 nan 0.000 0.454 45 R N -0.039 120.499 120.500 0.063 0.000 2.161 45 R HA 0.058 4.424 4.340 0.044 0.000 0.213 45 R C 0.584 176.716 176.300 -0.279 0.000 1.055 45 R CA 0.319 56.388 56.100 -0.052 0.000 0.996 45 R CB 0.107 30.378 30.300 -0.049 0.000 0.901 45 R HN 0.588 nan 8.270 nan 0.000 0.456 46 S N 0.497 116.126 115.700 -0.118 0.000 2.465 46 S HA 0.106 4.602 4.470 0.044 0.000 0.279 46 S C -0.088 174.484 174.600 -0.046 0.000 1.201 46 S CA -0.558 57.559 58.200 -0.139 0.000 1.053 46 S CB 0.318 63.483 63.200 -0.057 0.000 0.953 46 S HN 0.344 nan 8.310 nan 0.000 0.488 47 H N 2.875 121.873 119.070 -0.120 0.000 2.512 47 H HA 0.333 4.914 4.556 0.042 0.000 0.276 47 H C -0.020 175.052 175.328 -0.427 0.000 1.126 47 H CA -0.597 55.254 56.048 -0.328 0.000 1.060 47 H CB 0.577 30.183 29.762 -0.261 0.000 1.646 47 H HN 0.471 nan 8.280 nan 0.000 0.571 48 V N -1.602 118.242 119.914 -0.117 0.000 2.823 48 V HA 0.648 4.795 4.120 0.044 0.000 0.312 48 V C -1.321 174.833 176.094 0.099 0.000 1.072 48 V CA -0.891 61.387 62.300 -0.038 0.000 0.937 48 V CB 2.111 33.985 31.823 0.085 0.000 1.013 48 V HN 0.403 nan 8.190 nan 0.000 0.430 49 W N 1.407 122.717 121.300 0.017 0.000 3.146 49 W HA 0.799 5.481 4.660 0.037 0.000 0.319 49 W C -0.338 176.201 176.519 0.033 0.000 1.258 49 W CA -1.683 55.679 57.345 0.028 0.000 1.189 49 W CB 0.845 30.320 29.460 0.024 0.000 1.412 49 W HN 1.037 nan 8.180 nan 0.000 0.567 50 G N 2.258 111.174 108.800 0.193 0.000 2.857 50 G HA2 0.389 4.375 3.960 0.044 0.000 0.326 50 G HA3 0.389 4.375 3.960 0.044 0.000 0.326 50 G C -0.395 174.388 174.900 -0.196 0.000 0.950 50 G CA -0.794 44.321 45.100 0.026 0.000 1.400 50 G HN 0.615 nan 8.290 nan 0.000 0.473 51 N N 0.349 118.851 118.700 -0.330 0.000 2.508 51 N HA 0.467 5.234 4.740 0.044 0.000 0.285 51 N C -0.405 174.926 175.510 -0.300 0.000 1.144 51 N CA -0.951 51.779 53.050 -0.533 0.000 0.978 51 N CB 2.058 40.093 38.487 -0.753 0.000 1.180 51 N HN 0.001 nan 8.380 nan 0.000 0.484 52 V N 1.072 120.785 119.914 -0.336 0.000 2.555 52 V HA 0.060 4.207 4.120 0.044 0.000 0.286 52 V C 0.194 176.194 176.094 -0.157 0.000 1.044 52 V CA -0.203 61.926 62.300 -0.284 0.000 1.026 52 V CB 0.623 32.163 31.823 -0.472 0.000 0.981 52 V HN 0.701 nan 8.190 nan 0.000 0.480 53 K N 5.237 125.580 120.400 -0.096 0.000 2.265 53 K HA 0.598 4.945 4.320 0.044 0.000 0.242 53 K C -0.990 175.598 176.600 -0.020 0.000 1.137 53 K CA -0.049 56.216 56.287 -0.036 0.000 1.082 53 K CB 0.309 32.800 32.500 -0.016 0.000 1.731 53 K HN 0.424 nan 8.250 nan 0.000 0.392 54 L N 1.048 122.268 121.223 -0.005 0.000 2.705 54 L HA 0.276 4.643 4.340 0.044 0.000 0.260 54 L C -2.011 174.886 176.870 0.046 0.000 0.921 54 L CA -0.559 54.293 54.840 0.020 0.000 0.948 54 L CB 1.930 43.999 42.059 0.018 0.000 1.427 54 L HN 0.269 nan 8.230 nan 0.000 0.432 55 D N 2.195 122.622 120.400 0.044 0.000 2.316 55 D HA 0.271 4.938 4.640 0.044 0.000 0.245 55 D C 1.004 177.335 176.300 0.052 0.000 1.171 55 D CA 0.525 54.553 54.000 0.048 0.000 0.856 55 D CB 1.529 42.351 40.800 0.038 0.000 1.090 55 D HN 0.715 nan 8.370 nan 0.000 0.476 56 T N 0.098 114.690 114.554 0.064 0.000 3.113 56 T HA -0.006 4.370 4.350 0.044 0.000 0.256 56 T C 0.888 175.601 174.700 0.023 0.000 1.131 56 T CA -0.145 61.990 62.100 0.059 0.000 1.074 56 T CB -0.479 68.436 68.868 0.078 0.000 0.944 56 T HN 0.294 nan 8.240 nan 0.000 0.516 57 T N 2.558 117.121 114.554 0.014 0.000 2.800 57 T HA 0.350 4.727 4.350 0.044 0.000 0.283 57 T C 1.560 176.257 174.700 -0.005 0.000 0.999 57 T CA 1.133 63.231 62.100 -0.003 0.000 1.176 57 T CB -0.280 68.588 68.868 0.001 0.000 0.973 57 T HN 0.791 nan 8.240 nan 0.000 0.519 58 G N 2.811 111.598 108.800 -0.022 0.000 2.212 58 G HA2 -0.285 3.702 3.960 0.044 0.000 0.266 58 G HA3 -0.285 3.702 3.960 0.044 0.000 0.266 58 G C 0.858 175.753 174.900 -0.008 0.000 0.978 58 G CA 0.370 45.458 45.100 -0.020 0.000 0.632 58 G HN 0.705 nan 8.290 nan 0.000 0.537 59 L N -0.174 121.052 121.223 0.006 0.000 2.551 59 L HA 0.368 4.734 4.340 0.044 0.000 0.228 59 L C 1.201 178.094 176.870 0.038 0.000 1.153 59 L CA 0.606 55.469 54.840 0.038 0.000 0.851 59 L CB -0.138 41.963 42.059 0.069 0.000 0.959 59 L HN 0.285 nan 8.230 nan 0.000 0.451 60 I N -0.943 119.603 120.570 -0.040 0.000 2.608 60 I HA 0.213 4.410 4.170 0.044 0.000 0.295 60 I C -0.564 175.469 176.117 -0.140 0.000 1.049 60 I CA -0.953 60.266 61.300 -0.134 0.000 1.063 60 I CB 2.293 40.082 38.000 -0.351 0.000 1.248 60 I HN -0.136 nan 8.210 nan 0.000 0.424 61 D N 4.765 125.085 120.400 -0.133 0.000 2.533 61 D HA -0.046 4.621 4.640 0.044 0.000 0.236 61 D C 1.323 177.542 176.300 -0.135 0.000 1.137 61 D CA 0.209 54.146 54.000 -0.105 0.000 0.867 61 D CB 0.885 41.633 40.800 -0.086 0.000 1.170 61 D HN 0.574 nan 8.370 nan 0.000 0.474 62 R N 2.722 123.156 120.500 -0.111 0.000 2.127 62 R HA -0.208 4.159 4.340 0.044 0.000 0.238 62 R C 1.552 177.761 176.300 -0.152 0.000 1.134 62 R CA 1.186 57.205 56.100 -0.135 0.000 0.975 62 R CB -0.058 30.177 30.300 -0.107 0.000 0.865 62 R HN 0.133 nan 8.270 nan 0.000 0.447 63 K N 0.706 121.045 120.400 -0.101 0.000 2.097 63 K HA -0.050 4.296 4.320 0.044 0.000 0.206 63 K C 1.788 178.378 176.600 -0.017 0.000 1.049 63 K CA 1.548 57.801 56.287 -0.057 0.000 0.933 63 K CB 0.091 32.579 32.500 -0.019 0.000 0.717 63 K HN 0.139 nan 8.250 nan 0.000 0.442 64 V N -0.838 119.028 119.914 -0.081 0.000 2.426 64 V HA -0.088 4.058 4.120 0.044 0.000 0.242 64 V C 1.945 177.962 176.094 -0.129 0.000 1.036 64 V CA 1.188 63.433 62.300 -0.091 0.000 1.044 64 V CB -0.010 31.667 31.823 -0.243 0.000 0.688 64 V HN 0.128 nan 8.190 nan 0.000 0.462 65 V N 2.264 122.031 119.914 -0.244 0.000 3.026 65 V HA -0.207 3.939 4.120 0.044 0.000 0.265 65 V C 2.699 178.620 176.094 -0.289 0.000 1.121 65 V CA 2.065 64.201 62.300 -0.273 0.000 1.142 65 V CB -0.715 30.953 31.823 -0.257 0.000 0.730 65 V HN 0.705 nan 8.190 nan 0.000 0.503 66 R N -1.381 118.898 120.500 -0.368 0.000 2.235 66 R HA -0.059 4.308 4.340 0.044 0.000 0.213 66 R C 1.715 177.536 176.300 -0.797 0.000 1.059 66 R CA 1.698 57.383 56.100 -0.692 0.000 0.997 66 R CB -0.524 29.146 30.300 -1.050 0.000 0.884 66 R HN 0.489 nan 8.270 nan 0.000 0.462 67 F N 0.831 120.546 119.950 -0.392 0.000 2.727 67 F HA 0.368 4.918 4.527 0.038 0.000 0.302 67 F C 0.852 176.501 175.800 -0.252 0.000 1.097 67 F CA -0.284 57.578 58.000 -0.229 0.000 1.330 67 F CB 0.317 39.237 39.000 -0.133 0.000 1.084 67 F HN -0.122 nan 8.300 nan 0.000 0.578 68 M N -0.389 119.113 119.600 -0.164 0.000 2.528 68 M HA 0.361 4.867 4.480 0.044 0.000 0.318 68 M C 0.387 176.479 176.300 -0.348 0.000 1.195 68 M CA -0.650 54.522 55.300 -0.213 0.000 1.000 68 M CB 1.740 34.218 32.600 -0.204 0.000 1.615 68 M HN -0.030 nan 8.290 nan 0.000 0.469 69 S N -0.810 114.712 115.700 -0.297 0.000 2.767 69 S HA 0.372 4.868 4.470 0.044 0.000 0.300 69 S C 0.244 174.719 174.600 -0.209 0.000 1.123 69 S CA -0.797 57.233 58.200 -0.283 0.000 0.992 69 S CB 1.124 64.218 63.200 -0.176 0.000 1.138 69 S HN 0.664 nan 8.310 nan 0.000 0.550 70 D N 0.909 121.202 120.400 -0.178 0.000 2.178 70 D HA -0.005 4.661 4.640 0.044 0.000 0.201 70 D C 2.127 178.051 176.300 -0.625 0.000 0.980 70 D CA 1.666 55.388 54.000 -0.465 0.000 0.842 70 D CB -0.777 39.789 40.800 -0.389 0.000 0.948 70 D HN 0.660 nan 8.370 nan 0.000 0.472 71 A N 0.429 123.096 122.820 -0.256 0.000 1.902 71 A HA -0.142 4.205 4.320 0.044 0.000 0.217 71 A C 2.443 179.982 177.584 -0.075 0.000 1.181 71 A CA 1.681 53.658 52.037 -0.101 0.000 0.623 71 A CB -0.475 18.525 19.000 0.001 0.000 0.818 71 A HN 0.148 nan 8.150 nan 0.000 0.443 72 S N -0.323 115.321 115.700 -0.092 0.000 2.402 72 S HA -0.052 4.444 4.470 0.044 0.000 0.229 72 S C 1.773 176.372 174.600 -0.002 0.000 1.021 72 S CA 1.247 59.432 58.200 -0.025 0.000 0.974 72 S CB -0.433 62.739 63.200 -0.047 0.000 0.800 72 S HN 0.545 nan 8.310 nan 0.000 0.484 73 I N 0.390 120.876 120.570 -0.140 0.000 2.163 73 I HA -0.198 3.998 4.170 0.044 0.000 0.240 73 I C 2.053 178.231 176.117 0.102 0.000 1.081 73 I CA 1.266 62.513 61.300 -0.088 0.000 1.353 73 I CB -0.464 37.397 38.000 -0.233 0.000 1.054 73 I HN 0.249 nan 8.210 nan 0.000 0.407 74 Y N 1.001 121.339 120.300 0.063 0.000 2.128 74 Y HA -0.238 4.338 4.550 0.044 0.000 0.284 74 Y C 2.712 178.651 175.900 0.065 0.000 1.154 74 Y CA 0.856 58.986 58.100 0.051 0.000 1.149 74 Y CB -1.513 36.956 38.460 0.015 0.000 0.976 74 Y HN 0.135 nan 8.280 nan 0.000 0.505 75 A N -0.517 122.436 122.820 0.220 0.000 1.933 75 A HA -0.201 4.145 4.320 0.044 0.000 0.218 75 A C 2.234 179.903 177.584 0.142 0.000 1.175 75 A CA 1.399 53.515 52.037 0.133 0.000 0.628 75 A CB -1.373 17.685 19.000 0.096 0.000 0.814 75 A HN 0.460 nan 8.150 nan 0.000 0.444 76 F N 0.496 120.490 119.950 0.073 0.000 2.134 76 F HA -0.105 4.447 4.527 0.042 0.000 0.299 76 F C 1.838 177.721 175.800 0.138 0.000 1.097 76 F CA 1.657 59.743 58.000 0.142 0.000 1.264 76 F CB -0.114 38.962 39.000 0.127 0.000 1.001 76 F HN 0.132 nan 8.300 nan 0.000 0.479 77 L N -0.796 120.629 121.223 0.336 0.000 2.201 77 L HA -0.172 4.194 4.340 0.044 0.000 0.212 77 L C 2.444 179.341 176.870 0.046 0.000 1.105 77 L CA 1.022 55.985 54.840 0.206 0.000 0.775 77 L CB -0.800 41.391 42.059 0.221 0.000 0.913 77 L HN 0.064 nan 8.230 nan 0.000 0.440 78 S N -0.230 115.488 115.700 0.031 0.000 2.383 78 S HA -0.202 4.294 4.470 0.044 0.000 0.227 78 S C 1.937 176.462 174.600 -0.125 0.000 1.026 78 S CA 1.460 59.641 58.200 -0.032 0.000 0.981 78 S CB -0.184 63.005 63.200 -0.020 0.000 0.818 78 S HN 0.356 nan 8.310 nan 0.000 0.472 79 M N 1.510 120.966 119.600 -0.241 0.000 2.132 79 M HA -0.112 4.394 4.480 0.044 0.000 0.263 79 M C 1.954 177.949 176.300 -0.509 0.000 1.065 79 M CA 1.443 56.447 55.300 -0.494 0.000 1.122 79 M CB -0.181 31.890 32.600 -0.882 0.000 1.365 79 M HN 0.233 nan 8.290 nan 0.000 0.411 80 E N -0.171 119.813 120.200 -0.360 0.000 2.085 80 E HA -0.278 4.098 4.350 0.044 0.000 0.194 80 E C 2.046 178.578 176.600 -0.114 0.000 0.994 80 E CA 1.745 58.035 56.400 -0.183 0.000 0.801 80 E CB -0.212 29.451 29.700 -0.062 0.000 0.743 80 E HN 0.690 nan 8.360 nan 0.000 0.453 81 Q N 0.106 119.856 119.800 -0.084 0.000 2.050 81 Q HA -0.143 4.223 4.340 0.044 0.000 0.202 81 Q C 2.282 178.266 176.000 -0.028 0.000 0.980 81 Q CA 1.320 57.104 55.803 -0.032 0.000 0.840 81 Q CB -0.192 28.537 28.738 -0.015 0.000 0.898 81 Q HN 0.235 nan 8.270 nan 0.000 0.424 82 A N 0.971 123.753 122.820 -0.063 0.000 1.908 82 A HA -0.195 4.152 4.320 0.044 0.000 0.218 82 A C 2.056 179.645 177.584 0.008 0.000 1.181 82 A CA 1.229 53.257 52.037 -0.014 0.000 0.627 82 A CB -0.708 18.282 19.000 -0.017 0.000 0.818 82 A HN 0.310 nan 8.150 nan 0.000 0.445 83 I N -0.340 120.176 120.570 -0.089 0.000 2.163 83 I HA -0.319 3.877 4.170 0.044 0.000 0.243 83 I C 2.986 179.117 176.117 0.025 0.000 1.085 83 I CA 1.243 62.497 61.300 -0.076 0.000 1.347 83 I CB -0.306 37.526 38.000 -0.281 0.000 1.044 83 I HN 0.375 nan 8.210 nan 0.000 0.408 84 A N 0.122 122.953 122.820 0.018 0.000 1.898 84 A HA -0.282 4.064 4.320 0.044 0.000 0.216 84 A C 1.996 179.616 177.584 0.060 0.000 1.181 84 A CA 2.182 54.248 52.037 0.048 0.000 0.620 84 A CB -0.682 18.341 19.000 0.039 0.000 0.819 84 A HN 0.470 nan 8.150 nan 0.000 0.442 85 D N -0.122 120.319 120.400 0.068 0.000 2.219 85 D HA 0.027 4.693 4.640 0.044 0.000 0.205 85 D C 1.689 178.063 176.300 0.124 0.000 0.970 85 D CA 1.328 55.391 54.000 0.105 0.000 0.851 85 D CB -0.145 40.743 40.800 0.147 0.000 0.943 85 D HN 0.321 nan 8.370 nan 0.000 0.488 86 A N -0.720 122.166 122.820 0.110 0.000 2.251 86 A HA 0.442 4.788 4.320 0.044 0.000 0.209 86 A C 1.721 179.357 177.584 0.086 0.000 1.187 86 A CA 0.775 52.872 52.037 0.101 0.000 0.823 86 A CB -0.583 18.463 19.000 0.077 0.000 0.846 86 A HN 0.447 nan 8.150 nan 0.000 0.486 87 G N -0.538 108.312 108.800 0.084 0.000 2.246 87 G HA2 -0.209 3.777 3.960 0.044 0.000 0.273 87 G HA3 -0.209 3.777 3.960 0.044 0.000 0.273 87 G C -0.121 174.840 174.900 0.103 0.000 1.055 87 G CA 0.380 45.527 45.100 0.078 0.000 0.851 87 G HN 0.461 nan 8.290 nan 0.000 0.500 88 L N 1.425 122.734 121.223 0.143 0.000 2.275 88 L HA 0.541 4.907 4.340 0.044 0.000 0.288 88 L C 1.165 178.198 176.870 0.272 0.000 1.046 88 L CA -0.337 54.638 54.840 0.225 0.000 0.805 88 L CB 1.586 43.827 42.059 0.303 0.000 1.193 88 L HN 0.436 nan 8.230 nan 0.000 0.426 89 S N 2.565 118.381 115.700 0.193 0.000 2.632 89 S HA 0.400 4.896 4.470 0.044 0.000 0.271 89 S C -1.994 172.612 174.600 0.011 0.000 1.260 89 S CA -1.224 57.044 58.200 0.113 0.000 1.010 89 S CB 1.534 64.761 63.200 0.045 0.000 0.965 89 S HN 0.350 nan 8.310 nan 0.000 0.534 90 P HA -0.136 nan 4.420 nan 0.000 0.215 90 P C 1.489 178.519 177.300 -0.451 0.000 1.157 90 P CA 1.030 63.845 63.100 -0.474 0.000 0.874 90 P CB 0.026 31.589 31.700 -0.228 0.000 0.790 91 E N -0.344 119.731 120.200 -0.208 0.000 2.333 91 E HA -0.138 4.238 4.350 0.044 0.000 0.198 91 E C 1.728 178.266 176.600 -0.103 0.000 1.007 91 E CA 1.007 57.318 56.400 -0.148 0.000 0.845 91 E CB -0.347 29.305 29.700 -0.080 0.000 0.766 91 E HN 0.079 nan 8.360 nan 0.000 0.507 92 A N 0.058 122.840 122.820 -0.064 0.000 2.014 92 A HA -0.141 4.206 4.320 0.044 0.000 0.218 92 A C 1.686 179.342 177.584 0.119 0.000 1.163 92 A CA 1.398 53.468 52.037 0.055 0.000 0.652 92 A CB -0.352 18.727 19.000 0.131 0.000 0.808 92 A HN 0.492 nan 8.150 nan 0.000 0.449 93 Y N -2.335 118.012 120.300 0.078 0.000 2.452 93 Y HA 0.447 5.024 4.550 0.044 0.000 0.262 93 Y C 0.651 176.589 175.900 0.062 0.000 1.089 93 Y CA -0.702 57.460 58.100 0.104 0.000 1.262 93 Y CB -0.267 38.324 38.460 0.219 0.000 1.236 93 Y HN 0.158 nan 8.280 nan 0.000 0.512 94 Q N 2.295 121.828 119.800 -0.444 0.000 2.340 94 Q HA 0.153 4.519 4.340 0.044 0.000 0.249 94 Q C -0.118 175.731 176.000 -0.252 0.000 0.957 94 Q CA 0.002 55.630 55.803 -0.292 0.000 0.882 94 Q CB 0.304 28.798 28.738 -0.406 0.000 1.235 94 Q HN 0.372 nan 8.270 nan 0.000 0.439 95 N N 1.807 120.259 118.700 -0.413 0.000 2.710 95 N HA -0.222 4.544 4.740 0.044 0.000 0.249 95 N C -1.146 174.111 175.510 -0.421 0.000 1.059 95 N CA 0.809 53.330 53.050 -0.883 0.000 0.720 95 N CB -1.084 37.088 38.487 -0.526 0.000 0.983 95 N HN 0.536 nan 8.380 nan 0.000 0.544 96 N N 0.153 118.754 118.700 -0.164 0.000 2.518 96 N HA 0.311 5.077 4.740 0.044 0.000 0.254 96 N C -1.903 173.666 175.510 0.097 0.000 0.979 96 N CA -1.939 51.113 53.050 0.005 0.000 0.930 96 N CB 1.557 40.062 38.487 0.030 0.000 1.152 96 N HN -0.180 nan 8.380 nan 0.000 0.505 97 P HA -0.079 nan 4.420 nan 0.000 0.218 97 P C 0.504 177.846 177.300 0.069 0.000 1.146 97 P CA 1.226 64.399 63.100 0.121 0.000 0.813 97 P CB 0.306 32.063 31.700 0.095 0.000 0.778 98 R N -1.095 119.431 120.500 0.042 0.000 2.356 98 R HA 0.177 4.543 4.340 0.044 0.000 0.234 98 R C -0.303 175.978 176.300 -0.031 0.000 0.929 98 R CA 0.078 56.178 56.100 -0.001 0.000 1.084 98 R CB 0.254 30.545 30.300 -0.015 0.000 1.105 98 R HN 0.094 nan 8.270 nan 0.000 0.515 99 V N 0.336 120.262 119.914 0.020 0.000 2.444 99 V HA 0.565 4.711 4.120 0.044 0.000 0.294 99 V C 0.370 176.507 176.094 0.072 0.000 1.022 99 V CA -0.776 61.541 62.300 0.028 0.000 0.850 99 V CB 1.647 33.548 31.823 0.129 0.000 0.992 99 V HN 0.291 nan 8.190 nan 0.000 0.426 100 G N 3.189 111.999 108.800 0.017 0.000 3.042 100 G HA2 0.835 4.821 3.960 0.044 0.000 0.278 100 G HA3 0.835 4.821 3.960 0.044 0.000 0.278 100 G C -1.769 173.162 174.900 0.051 0.000 1.371 100 G CA -0.773 44.339 45.100 0.021 0.000 1.009 100 G HN 0.703 nan 8.290 nan 0.000 0.523 101 L N -0.268 120.943 121.223 -0.020 0.000 2.464 101 L HA 0.753 5.119 4.340 0.044 0.000 0.266 101 L C -1.522 175.247 176.870 -0.167 0.000 0.965 101 L CA -0.819 54.010 54.840 -0.019 0.000 0.833 101 L CB 1.805 43.877 42.059 0.022 0.000 1.296 101 L HN 0.439 nan 8.230 nan 0.000 0.405 102 I N 5.286 125.767 120.570 -0.148 0.000 2.503 102 I HA 0.730 4.926 4.170 0.044 0.000 0.282 102 I C -0.702 175.379 176.117 -0.059 0.000 1.059 102 I CA -0.311 60.877 61.300 -0.187 0.000 1.081 102 I CB 1.844 39.704 38.000 -0.234 0.000 1.210 102 I HN 0.685 nan 8.210 nan 0.000 0.450 103 A N 4.252 127.063 122.820 -0.015 0.000 2.540 103 A HA 0.911 5.257 4.320 0.044 0.000 0.297 103 A C -0.697 176.915 177.584 0.046 0.000 1.056 103 A CA -0.346 51.700 52.037 0.014 0.000 0.700 103 A CB 1.681 20.683 19.000 0.003 0.000 1.280 103 A HN 0.758 nan 8.150 nan 0.000 0.398 104 G N -0.032 108.801 108.800 0.055 0.000 3.086 104 G HA2 0.879 4.865 3.960 0.044 0.000 0.282 104 G HA3 0.879 4.865 3.960 0.044 0.000 0.282 104 G C -0.330 174.604 174.900 0.056 0.000 1.343 104 G CA 0.090 45.230 45.100 0.066 0.000 0.895 104 G HN 1.962 nan 8.290 nan 0.000 0.557 105 S N -2.384 113.352 115.700 0.059 0.000 2.618 105 S HA 0.644 5.140 4.470 0.044 0.000 0.277 105 S C 0.866 175.500 174.600 0.057 0.000 1.138 105 S CA 0.286 58.518 58.200 0.054 0.000 0.844 105 S CB 1.462 64.694 63.200 0.053 0.000 1.127 105 S HN 1.409 nan 8.310 nan 0.000 0.474 106 G N -0.355 108.475 108.800 0.050 0.000 2.494 106 G HA2 0.381 4.367 3.960 0.044 0.000 0.216 106 G HA3 0.381 4.367 3.960 0.044 0.000 0.216 106 G C 0.820 175.760 174.900 0.067 0.000 1.140 106 G CA 0.345 45.476 45.100 0.052 0.000 0.801 106 G HN 1.326 nan 8.290 nan 0.000 0.536 107 G N -1.501 107.342 108.800 0.071 0.000 3.815 107 G HA2 0.466 4.453 3.960 0.044 0.000 0.265 107 G HA3 0.466 4.453 3.960 0.044 0.000 0.265 107 G C 1.016 175.955 174.900 0.066 0.000 1.026 107 G CA 0.927 46.073 45.100 0.076 0.000 0.868 107 G HN 1.105 nan 8.290 nan 0.000 0.476 108 G N 0.552 109.389 108.800 0.061 0.000 2.846 108 G HA2 -0.213 3.773 3.960 0.044 0.000 0.317 108 G HA3 -0.213 3.773 3.960 0.044 0.000 0.317 108 G C 0.502 175.439 174.900 0.062 0.000 1.210 108 G CA 0.911 46.045 45.100 0.056 0.000 0.972 108 G HN 1.526 nan 8.290 nan 0.000 0.567 109 S N 1.581 117.328 115.700 0.079 0.000 2.386 109 S HA 0.625 5.122 4.470 0.044 0.000 0.152 109 S C -1.296 173.368 174.600 0.107 0.000 1.511 109 S CA 0.241 58.511 58.200 0.115 0.000 1.246 109 S CB 1.497 64.804 63.200 0.178 0.000 1.338 109 S HN 0.249 nan 8.310 nan 0.000 0.409 110 P HA -0.156 nan 4.420 nan 0.000 0.216 110 P C 1.593 178.861 177.300 -0.053 0.000 1.153 110 P CA 0.883 63.980 63.100 -0.006 0.000 0.858 110 P CB 0.109 31.788 31.700 -0.035 0.000 0.789 111 R N -0.785 119.665 120.500 -0.084 0.000 2.115 111 R HA -0.190 4.176 4.340 0.044 0.000 0.239 111 R C 1.999 178.208 176.300 -0.151 0.000 1.133 111 R CA 1.985 57.970 56.100 -0.192 0.000 0.935 111 R CB -1.166 29.000 30.300 -0.222 0.000 0.853 111 R HN 0.094 nan 8.270 nan 0.000 0.433 112 F N 0.792 120.748 119.950 0.010 0.000 2.325 112 F HA -0.046 4.492 4.527 0.019 0.000 0.299 112 F C 2.549 178.430 175.800 0.135 0.000 1.090 112 F CA 1.203 59.257 58.000 0.089 0.000 1.392 112 F CB -0.085 38.937 39.000 0.037 0.000 1.053 112 F HN 0.183 nan 8.300 nan 0.000 0.521 113 Q N -0.278 119.648 119.800 0.210 0.000 2.050 113 Q HA -0.157 4.210 4.340 0.044 0.000 0.202 113 Q C 2.379 178.434 176.000 0.091 0.000 0.980 113 Q CA 1.740 57.624 55.803 0.135 0.000 0.840 113 Q CB -0.434 28.352 28.738 0.080 0.000 0.898 113 Q HN 0.245 nan 8.270 nan 0.000 0.424 114 V N 0.616 120.556 119.914 0.044 0.000 2.407 114 V HA -0.240 3.906 4.120 0.044 0.000 0.248 114 V C 1.880 177.998 176.094 0.039 0.000 1.055 114 V CA 1.665 63.972 62.300 0.012 0.000 1.049 114 V CB -0.616 31.174 31.823 -0.056 0.000 0.662 114 V HN 0.340 nan 8.190 nan 0.000 0.455 115 F N 2.239 122.148 119.950 -0.069 0.000 2.095 115 F HA -0.098 4.447 4.527 0.031 0.000 0.298 115 F C 2.224 178.031 175.800 0.011 0.000 1.104 115 F CA 1.838 59.802 58.000 -0.060 0.000 1.232 115 F CB -0.988 37.926 39.000 -0.142 0.000 0.987 115 F HN 0.144 nan 8.300 nan 0.000 0.475 116 G N -0.266 108.528 108.800 -0.010 0.000 2.469 116 G HA2 -0.280 3.706 3.960 0.044 0.000 0.219 116 G HA3 -0.280 3.706 3.960 0.044 0.000 0.219 116 G C 1.777 176.579 174.900 -0.164 0.000 1.150 116 G CA 1.005 46.039 45.100 -0.110 0.000 0.763 116 G HN 0.667 nan 8.290 nan 0.000 0.561 117 A N 0.570 123.336 122.820 -0.090 0.000 1.929 117 A HA 0.047 4.393 4.320 0.044 0.000 0.216 117 A C 2.088 179.615 177.584 -0.094 0.000 1.176 117 A CA 1.930 53.926 52.037 -0.069 0.000 0.628 117 A CB -0.224 18.762 19.000 -0.024 0.000 0.816 117 A HN 0.260 nan 8.150 nan 0.000 0.444 118 D N 0.116 120.442 120.400 -0.124 0.000 2.149 118 D HA 0.029 4.695 4.640 0.044 0.000 0.201 118 D C 2.229 178.424 176.300 -0.176 0.000 0.972 118 D CA 1.389 55.323 54.000 -0.111 0.000 0.835 118 D CB -0.334 40.424 40.800 -0.069 0.000 0.966 118 D HN 0.392 nan 8.370 nan 0.000 0.476 119 A N 0.688 123.304 122.820 -0.341 0.000 1.855 119 A HA -0.141 4.205 4.320 0.044 0.000 0.215 119 A C 2.143 179.609 177.584 -0.198 0.000 1.191 119 A CA 1.522 53.345 52.037 -0.356 0.000 0.613 119 A CB -0.580 18.028 19.000 -0.653 0.000 0.829 119 A HN 0.147 nan 8.150 nan 0.000 0.442 120 M N -0.110 119.386 119.600 -0.175 0.000 2.267 120 M HA -0.099 4.407 4.480 0.044 0.000 0.263 120 M C 1.759 178.017 176.300 -0.070 0.000 1.063 120 M CA 1.441 56.681 55.300 -0.100 0.000 1.090 120 M CB -0.383 32.170 32.600 -0.078 0.000 1.392 120 M HN 0.358 nan 8.290 nan 0.000 0.422 121 R N -0.417 120.040 120.500 -0.071 0.000 2.310 121 R HA 0.226 4.593 4.340 0.044 0.000 0.202 121 R C 1.047 177.324 176.300 -0.040 0.000 0.933 121 R CA 0.256 56.329 56.100 -0.045 0.000 1.054 121 R CB -0.180 30.099 30.300 -0.035 0.000 0.985 121 R HN 0.446 nan 8.270 nan 0.000 0.489 122 G N 1.085 109.854 108.800 -0.052 0.000 2.532 122 G HA2 0.144 4.131 3.960 0.044 0.000 0.291 122 G HA3 0.144 4.131 3.960 0.044 0.000 0.291 122 G C -1.522 173.360 174.900 -0.029 0.000 1.349 122 G CA -0.913 44.164 45.100 -0.038 0.000 1.038 122 G HN -0.079 nan 8.290 nan 0.000 0.518 123 P HA -0.001 nan 4.420 nan 0.000 0.229 123 P C 1.202 178.493 177.300 -0.014 0.000 1.160 123 P CA 0.499 63.591 63.100 -0.013 0.000 0.777 123 P CB 0.399 32.095 31.700 -0.007 0.000 0.814 124 R N -0.609 119.880 120.500 -0.018 0.000 2.223 124 R HA 0.161 4.528 4.340 0.044 0.000 0.198 124 R C 1.745 178.030 176.300 -0.024 0.000 0.984 124 R CA 0.857 56.947 56.100 -0.015 0.000 1.018 124 R CB -0.820 29.475 30.300 -0.009 0.000 0.945 124 R HN 0.228 nan 8.270 nan 0.000 0.479 125 G N 1.683 110.461 108.800 -0.036 0.000 2.611 125 G HA2 -0.378 3.608 3.960 0.044 0.000 0.301 125 G HA3 -0.378 3.608 3.960 0.044 0.000 0.301 125 G C 0.953 175.826 174.900 -0.046 0.000 1.233 125 G CA 0.471 45.547 45.100 -0.041 0.000 0.993 125 G HN 0.262 nan 8.290 nan 0.000 0.553 126 L N 0.557 121.760 121.223 -0.034 0.000 2.079 126 L HA -0.078 4.288 4.340 0.044 0.000 0.210 126 L C 3.010 179.867 176.870 -0.022 0.000 1.081 126 L CA 2.141 56.964 54.840 -0.030 0.000 0.752 126 L CB -0.452 41.593 42.059 -0.023 0.000 0.896 126 L HN 0.551 nan 8.230 nan 0.000 0.433 127 K N -0.174 120.216 120.400 -0.016 0.000 2.211 127 K HA -0.164 4.182 4.320 0.044 0.000 0.204 127 K C 2.034 178.641 176.600 0.012 0.000 1.047 127 K CA 1.296 57.580 56.287 -0.005 0.000 0.935 127 K CB -0.161 32.338 32.500 -0.002 0.000 0.728 127 K HN 0.341 nan 8.250 nan 0.000 0.452 128 A N 0.549 123.370 122.820 0.000 0.000 2.030 128 A HA 0.005 4.351 4.320 0.044 0.000 0.215 128 A C 2.224 179.830 177.584 0.036 0.000 1.164 128 A CA 0.396 52.445 52.037 0.019 0.000 0.697 128 A CB -0.069 18.908 19.000 -0.037 0.000 0.827 128 A HN 0.017 nan 8.150 nan 0.000 0.457 129 V N -0.210 119.694 119.914 -0.016 0.000 2.237 129 V HA 0.210 4.356 4.120 0.044 0.000 0.245 129 V C 1.556 177.763 176.094 0.188 0.000 1.046 129 V CA 1.434 63.748 62.300 0.024 0.000 1.007 129 V CB -1.756 30.058 31.823 -0.015 0.000 0.638 129 V HN 1.256 nan 8.190 nan 0.000 0.445 130 G N 0.235 109.080 108.800 0.075 0.000 2.662 130 G HA2 -0.073 3.914 3.960 0.044 0.000 0.686 130 G HA3 -0.073 3.914 3.960 0.044 0.000 0.686 130 G C -2.150 172.690 174.900 -0.099 0.000 1.271 130 G CA -0.133 44.977 45.100 0.016 0.000 0.816 130 G HN 0.311 nan 8.290 nan 0.000 0.608 131 P HA 0.299 nan 4.420 nan 0.000 0.259 131 P C -0.144 176.841 177.300 -0.525 0.000 1.530 131 P CA 0.351 63.197 63.100 -0.423 0.000 1.022 131 P CB -0.091 31.311 31.700 -0.497 0.000 1.514 132 Y N -1.966 118.292 120.300 -0.070 0.000 2.527 132 Y HA 0.113 4.686 4.550 0.039 0.000 0.247 132 Y C 2.204 178.057 175.900 -0.078 0.000 1.138 132 Y CA -0.208 57.801 58.100 -0.151 0.000 1.228 132 Y CB -0.279 37.986 38.460 -0.325 0.000 1.252 132 Y HN -0.282 nan 8.280 nan 0.000 0.531 133 V N -0.955 119.032 119.914 0.121 0.000 2.407 133 V HA -0.242 3.904 4.120 0.044 0.000 0.248 133 V C 2.135 178.285 176.094 0.094 0.000 1.055 133 V CA 1.659 64.047 62.300 0.147 0.000 1.049 133 V CB -0.825 31.156 31.823 0.263 0.000 0.662 133 V HN 0.212 nan 8.190 nan 0.000 0.455 134 V N 1.287 121.254 119.914 0.089 0.000 2.219 134 V HA -0.333 3.813 4.120 0.044 0.000 0.248 134 V C 2.833 178.970 176.094 0.072 0.000 1.053 134 V CA 2.896 65.243 62.300 0.079 0.000 1.009 134 V CB -1.434 30.434 31.823 0.075 0.000 0.636 134 V HN 0.817 nan 8.190 nan 0.000 0.445 135 T N -2.308 112.308 114.554 0.102 0.000 2.977 135 T HA -0.189 4.188 4.350 0.044 0.000 0.271 135 T C 1.704 176.412 174.700 0.013 0.000 1.105 135 T CA 1.452 63.603 62.100 0.086 0.000 1.116 135 T CB -0.250 68.724 68.868 0.176 0.000 0.878 135 T HN 0.478 nan 8.240 nan 0.000 0.509 136 K N 0.901 121.269 120.400 -0.054 0.000 2.067 136 K HA 0.333 4.679 4.320 0.044 0.000 0.203 136 K C 2.754 179.315 176.600 -0.064 0.000 1.048 136 K CA 0.926 57.098 56.287 -0.192 0.000 0.954 136 K CB -0.243 31.913 32.500 -0.574 0.000 0.737 136 K HN 0.390 nan 8.250 nan 0.000 0.444 137 A N 2.016 124.851 122.820 0.024 0.000 2.016 137 A HA 0.009 4.355 4.320 0.044 0.000 0.217 137 A C 1.305 178.926 177.584 0.062 0.000 1.162 137 A CA 0.233 52.321 52.037 0.085 0.000 0.662 137 A CB -0.571 18.505 19.000 0.126 0.000 0.812 137 A HN 0.372 nan 8.150 nan 0.000 0.450 138 M N -1.817 117.812 119.600 0.048 0.000 2.245 138 M HA 0.433 4.940 4.480 0.044 0.000 0.312 138 M C 1.027 177.354 176.300 0.045 0.000 1.070 138 M CA 0.463 55.790 55.300 0.046 0.000 1.162 138 M CB 0.360 32.986 32.600 0.043 0.000 1.448 138 M HN 0.060 nan 8.290 nan 0.000 0.446 139 A N 1.688 124.536 122.820 0.046 0.000 1.933 139 A HA -0.113 4.233 4.320 0.044 0.000 0.218 139 A C 2.132 179.749 177.584 0.054 0.000 1.175 139 A CA 2.046 54.113 52.037 0.050 0.000 0.628 139 A CB -1.075 17.954 19.000 0.048 0.000 0.814 139 A HN 1.025 nan 8.150 nan 0.000 0.444 140 S N -0.649 115.083 115.700 0.054 0.000 2.631 140 S HA 0.249 4.745 4.470 0.044 0.000 0.217 140 S C 1.731 176.361 174.600 0.050 0.000 0.958 140 S CA 0.697 58.934 58.200 0.062 0.000 0.920 140 S CB -0.522 62.719 63.200 0.069 0.000 0.776 140 S HN 0.644 nan 8.310 nan 0.000 0.517 141 G N 2.335 111.158 108.800 0.038 0.000 2.556 141 G HA2 -0.247 3.740 3.960 0.044 0.000 0.220 141 G HA3 -0.247 3.740 3.960 0.044 0.000 0.220 141 G C 1.333 176.249 174.900 0.028 0.000 1.156 141 G CA 1.356 46.470 45.100 0.023 0.000 0.766 141 G HN 0.490 nan 8.290 nan 0.000 0.583 142 V N 1.762 121.698 119.914 0.037 0.000 2.287 142 V HA -0.240 3.906 4.120 0.044 0.000 0.248 142 V C 3.278 179.407 176.094 0.058 0.000 1.053 142 V CA 2.643 64.972 62.300 0.048 0.000 1.027 142 V CB -0.722 31.131 31.823 0.049 0.000 0.646 142 V HN 0.655 nan 8.190 nan 0.000 0.447 143 S N 0.676 116.409 115.700 0.054 0.000 2.387 143 S HA -0.040 4.456 4.470 0.044 0.000 0.226 143 S C 2.081 176.712 174.600 0.053 0.000 1.026 143 S CA 1.103 59.332 58.200 0.050 0.000 0.972 143 S CB -0.426 62.802 63.200 0.047 0.000 0.814 143 S HN 0.560 nan 8.310 nan 0.000 0.477 144 A N 0.861 123.708 122.820 0.044 0.000 1.898 144 A HA -0.013 4.333 4.320 0.044 0.000 0.216 144 A C 2.305 179.896 177.584 0.011 0.000 1.181 144 A CA 1.366 53.417 52.037 0.023 0.000 0.620 144 A CB -1.371 17.634 19.000 0.009 0.000 0.819 144 A HN 0.690 nan 8.150 nan 0.000 0.442 145 C N -1.034 118.281 119.300 0.024 0.000 2.522 145 C HA 0.218 4.705 4.460 0.044 0.000 0.271 145 C C 2.129 177.192 174.990 0.122 0.000 1.425 145 C CA 0.534 59.563 59.018 0.019 0.000 1.751 145 C CB -1.332 26.409 27.740 0.003 0.000 1.775 145 C HN 0.519 nan 8.230 nan 0.000 0.557 146 L N 0.223 121.559 121.223 0.188 0.000 2.526 146 L HA 0.289 4.655 4.340 0.044 0.000 0.210 146 L C 2.610 179.676 176.870 0.327 0.000 1.048 146 L CA 1.445 56.508 54.840 0.371 0.000 0.852 146 L CB -1.159 41.068 42.059 0.280 0.000 1.128 146 L HN 0.126 nan 8.230 nan 0.000 0.482 147 A N -0.611 122.310 122.820 0.168 0.000 1.908 147 A HA -0.220 4.127 4.320 0.044 0.000 0.218 147 A C 2.293 179.959 177.584 0.138 0.000 1.181 147 A CA 2.603 54.723 52.037 0.139 0.000 0.627 147 A CB -1.048 18.000 19.000 0.079 0.000 0.818 147 A HN 0.415 nan 8.150 nan 0.000 0.445 148 T N 0.392 114.991 114.554 0.076 0.000 2.639 148 T HA -0.074 4.302 4.350 0.044 0.000 0.261 148 T C -0.034 174.675 174.700 0.015 0.000 1.053 148 T CA 1.684 63.797 62.100 0.021 0.000 1.158 148 T CB -1.165 67.660 68.868 -0.072 0.000 0.863 148 T HN 0.503 nan 8.240 nan 0.000 0.413 149 P HA -0.037 nan 4.420 nan 0.000 0.217 149 P C 0.909 178.113 177.300 -0.160 0.000 1.150 149 P CA 1.179 64.216 63.100 -0.105 0.000 0.832 149 P CB -0.333 31.292 31.700 -0.125 0.000 0.787 150 F N 0.297 120.296 119.950 0.082 0.000 2.816 150 F HA 0.103 4.655 4.527 0.041 0.000 0.302 150 F C 0.907 176.773 175.800 0.110 0.000 1.178 150 F CA 0.240 58.287 58.000 0.079 0.000 1.421 150 F CB -0.511 38.448 39.000 -0.068 0.000 1.114 150 F HN -0.190 nan 8.300 nan 0.000 0.573 151 K N 0.226 120.727 120.400 0.169 0.000 3.077 151 K HA -0.201 4.145 4.320 0.044 0.000 0.264 151 K C -0.385 176.307 176.600 0.154 0.000 1.008 151 K CA 0.326 56.684 56.287 0.118 0.000 0.740 151 K CB -2.340 30.160 32.500 -0.001 0.000 1.273 151 K HN 0.207 nan 8.250 nan 0.000 0.477 152 I N 1.225 121.934 120.570 0.232 0.000 2.533 152 I HA 0.019 4.215 4.170 0.044 0.000 0.284 152 I C 1.960 178.273 176.117 0.326 0.000 1.109 152 I CA 0.354 61.797 61.300 0.239 0.000 1.412 152 I CB 0.303 38.416 38.000 0.188 0.000 1.396 152 I HN 0.258 nan 8.210 nan 0.000 0.543 153 H N 3.375 122.494 119.070 0.081 0.000 2.874 153 H HA 0.166 4.748 4.556 0.043 0.000 0.264 153 H C 1.370 176.721 175.328 0.039 0.000 1.007 153 H CA 0.075 56.154 56.048 0.051 0.000 1.207 153 H CB 1.435 31.224 29.762 0.044 0.000 1.487 153 H HN 0.768 nan 8.280 nan 0.000 0.505 154 G N 0.806 109.699 108.800 0.154 0.000 2.873 154 G HA2 0.121 4.107 3.960 0.044 0.000 0.170 154 G HA3 0.121 4.107 3.960 0.044 0.000 0.170 154 G C -0.071 174.850 174.900 0.036 0.000 1.608 154 G CA -0.281 44.864 45.100 0.075 0.000 1.084 154 G HN 0.090 nan 8.290 nan 0.000 0.563 155 V N 0.849 120.758 119.914 -0.008 0.000 3.032 155 V HA 0.351 4.497 4.120 0.044 0.000 0.307 155 V C -0.373 175.647 176.094 -0.122 0.000 1.097 155 V CA 0.268 62.531 62.300 -0.063 0.000 1.191 155 V CB 1.217 32.951 31.823 -0.148 0.000 0.964 155 V HN 0.815 nan 8.190 nan 0.000 0.494 156 N N 4.837 123.457 118.700 -0.133 0.000 2.699 156 N HA 0.449 5.215 4.740 0.044 0.000 0.271 156 N C -1.332 174.178 175.510 0.001 0.000 1.216 156 N CA -0.293 52.700 53.050 -0.093 0.000 0.844 156 N CB 1.095 39.592 38.487 0.016 0.000 1.462 156 N HN 0.789 nan 8.380 nan 0.000 0.555 157 Y N -1.092 119.228 120.300 0.033 0.000 2.810 157 Y HA 0.596 5.170 4.550 0.040 0.000 0.355 157 Y C -1.361 174.557 175.900 0.030 0.000 1.211 157 Y CA -1.147 56.969 58.100 0.028 0.000 1.112 157 Y CB 0.165 38.638 38.460 0.022 0.000 1.383 157 Y HN 0.115 nan 8.280 nan 0.000 0.458 158 S N 1.309 117.203 115.700 0.323 0.000 2.681 158 S HA 0.781 5.278 4.470 0.044 0.000 0.299 158 S C -0.981 173.771 174.600 0.253 0.000 1.113 158 S CA -0.818 57.514 58.200 0.219 0.000 1.013 158 S CB 1.401 64.679 63.200 0.130 0.000 1.076 158 S HN 0.533 nan 8.310 nan 0.000 0.534 159 I N 1.617 122.299 120.570 0.186 0.000 2.499 159 I HA 0.352 4.548 4.170 0.044 0.000 0.288 159 I C -0.712 175.478 176.117 0.121 0.000 1.048 159 I CA -0.290 61.100 61.300 0.149 0.000 1.062 159 I CB 2.144 40.251 38.000 0.178 0.000 1.238 159 I HN 0.459 nan 8.210 nan 0.000 0.426 160 S N 3.151 118.908 115.700 0.095 0.000 2.482 160 S HA 0.566 5.062 4.470 0.044 0.000 0.303 160 S C -0.124 174.540 174.600 0.107 0.000 1.091 160 S CA -0.597 57.660 58.200 0.094 0.000 1.057 160 S CB 1.670 64.914 63.200 0.073 0.000 1.031 160 S HN 0.719 nan 8.310 nan 0.000 0.485 161 S N 0.595 116.377 115.700 0.137 0.000 2.589 161 S HA 0.621 5.117 4.470 0.044 0.000 0.210 161 S C 0.436 175.126 174.600 0.151 0.000 0.803 161 S CA -0.137 58.166 58.200 0.172 0.000 1.061 161 S CB -0.376 63.022 63.200 0.330 0.000 1.637 161 S HN 1.546 nan 8.310 nan 0.000 0.462 162 A N 0.725 123.604 122.820 0.098 0.000 5.391 162 A HA -0.340 4.006 4.320 0.044 0.000 0.315 162 A C 1.648 179.235 177.584 0.005 0.000 1.874 162 A CA 1.273 53.334 52.037 0.040 0.000 0.714 162 A CB -2.140 16.886 19.000 0.045 0.000 1.335 162 A HN 1.464 nan 8.150 nan 0.000 0.382 163 C N 0.388 119.664 119.300 -0.040 0.000 2.485 163 C HA 0.375 4.862 4.460 0.044 0.000 0.283 163 C C 2.512 177.520 174.990 0.029 0.000 1.478 163 C CA 1.084 60.090 59.018 -0.019 0.000 1.741 163 C CB -1.906 25.824 27.740 -0.018 0.000 1.675 163 C HN 1.327 nan 8.230 nan 0.000 0.573 164 A N -0.471 122.383 122.820 0.057 0.000 2.431 164 A HA 0.165 4.511 4.320 0.044 0.000 0.239 164 A C 1.822 179.415 177.584 0.015 0.000 1.230 164 A CA 0.600 52.635 52.037 -0.003 0.000 0.928 164 A CB -0.496 18.519 19.000 0.025 0.000 1.006 164 A HN 0.409 nan 8.150 nan 0.000 0.520 165 T N 1.608 116.218 114.554 0.092 0.000 2.493 165 T HA -0.282 4.094 4.350 0.044 0.000 0.256 165 T C 2.315 177.063 174.700 0.081 0.000 1.195 165 T CA 2.846 65.016 62.100 0.117 0.000 1.183 165 T CB -0.566 68.348 68.868 0.077 0.000 0.863 165 T HN 0.806 nan 8.240 nan 0.000 0.418 166 S N 1.859 117.570 115.700 0.018 0.000 2.423 166 S HA 0.071 4.567 4.470 0.044 0.000 0.231 166 S C 2.363 176.937 174.600 -0.042 0.000 1.014 166 S CA 0.951 59.144 58.200 -0.011 0.000 0.965 166 S CB -0.616 62.561 63.200 -0.039 0.000 0.785 166 S HN 0.586 nan 8.310 nan 0.000 0.495 167 A N 1.927 124.700 122.820 -0.078 0.000 1.902 167 A HA -0.090 4.257 4.320 0.044 0.000 0.217 167 A C 1.959 179.499 177.584 -0.074 0.000 1.181 167 A CA 1.613 53.578 52.037 -0.119 0.000 0.623 167 A CB -1.139 17.752 19.000 -0.182 0.000 0.818 167 A HN 0.703 nan 8.150 nan 0.000 0.443 168 H N -1.525 117.590 119.070 0.075 0.000 2.389 168 H HA -0.131 4.450 4.556 0.041 0.000 0.299 168 H C 2.209 177.556 175.328 0.031 0.000 1.081 168 H CA 1.344 57.467 56.048 0.125 0.000 1.345 168 H CB -0.193 29.659 29.762 0.149 0.000 1.393 168 H HN 0.549 nan 8.280 nan 0.000 0.520 169 C N 0.291 119.661 119.300 0.117 0.000 2.425 169 C HA -0.130 4.357 4.460 0.044 0.000 0.277 169 C C 2.675 177.632 174.990 -0.055 0.000 1.280 169 C CA 0.661 59.707 59.018 0.047 0.000 1.744 169 C CB -0.835 26.921 27.740 0.027 0.000 1.989 169 C HN 0.530 nan 8.230 nan 0.000 0.491 170 I N 1.193 121.699 120.570 -0.107 0.000 2.202 170 I HA -0.103 4.094 4.170 0.044 0.000 0.242 170 I C 2.785 178.703 176.117 -0.332 0.000 1.091 170 I CA 1.853 63.042 61.300 -0.185 0.000 1.368 170 I CB -1.049 36.848 38.000 -0.171 0.000 1.058 170 I HN 0.430 nan 8.210 nan 0.000 0.410 171 G N 0.596 109.057 108.800 -0.566 0.000 2.440 171 G HA2 -0.274 3.713 3.960 0.044 0.000 0.218 171 G HA3 -0.274 3.713 3.960 0.044 0.000 0.218 171 G C 1.480 175.949 174.900 -0.719 0.000 1.154 171 G CA 0.703 44.928 45.100 -1.457 0.000 0.767 171 G HN 0.345 nan 8.290 nan 0.000 0.552 172 N N 0.835 119.390 118.700 -0.242 0.000 2.166 172 N HA -0.088 4.678 4.740 0.044 0.000 0.186 172 N C 2.570 178.051 175.510 -0.047 0.000 1.019 172 N CA 1.073 54.117 53.050 -0.010 0.000 0.856 172 N CB -0.091 38.468 38.487 0.120 0.000 0.993 172 N HN 0.301 nan 8.380 nan 0.000 0.426 173 A N 0.613 123.365 122.820 -0.113 0.000 1.969 173 A HA -0.047 4.300 4.320 0.044 0.000 0.218 173 A C 2.447 179.960 177.584 -0.120 0.000 1.169 173 A CA 0.897 52.862 52.037 -0.120 0.000 0.635 173 A CB -0.538 18.373 19.000 -0.149 0.000 0.810 173 A HN 0.115 nan 8.150 nan 0.000 0.445 174 V N 0.087 119.908 119.914 -0.155 0.000 2.295 174 V HA -0.269 3.878 4.120 0.044 0.000 0.246 174 V C 2.390 178.452 176.094 -0.052 0.000 1.049 174 V CA 2.262 64.491 62.300 -0.118 0.000 1.024 174 V CB -0.829 30.903 31.823 -0.153 0.000 0.648 174 V HN 0.633 nan 8.190 nan 0.000 0.447 175 E N -0.454 119.731 120.200 -0.026 0.000 2.085 175 E HA -0.264 4.112 4.350 0.044 0.000 0.194 175 E C 2.391 179.004 176.600 0.023 0.000 0.994 175 E CA 1.254 57.678 56.400 0.041 0.000 0.801 175 E CB -0.155 29.604 29.700 0.098 0.000 0.743 175 E HN 0.535 nan 8.360 nan 0.000 0.453 176 Q N 0.160 119.963 119.800 0.005 0.000 2.124 176 Q HA -0.136 4.230 4.340 0.044 0.000 0.202 176 Q C 2.224 178.212 176.000 -0.020 0.000 0.977 176 Q CA 1.081 56.883 55.803 -0.001 0.000 0.850 176 Q CB -0.142 28.583 28.738 -0.021 0.000 0.901 176 Q HN 0.434 nan 8.270 nan 0.000 0.429 177 I N 0.529 121.075 120.570 -0.039 0.000 2.353 177 I HA -0.252 3.944 4.170 0.044 0.000 0.248 177 I C 2.271 178.377 176.117 -0.020 0.000 1.119 177 I CA 0.832 62.105 61.300 -0.045 0.000 1.417 177 I CB -0.145 37.816 38.000 -0.065 0.000 1.078 177 I HN 0.226 nan 8.210 nan 0.000 0.421 178 Q N 0.480 120.277 119.800 -0.005 0.000 2.167 178 Q HA -0.114 4.252 4.340 0.044 0.000 0.202 178 Q C 2.043 178.052 176.000 0.014 0.000 0.970 178 Q CA 1.145 56.954 55.803 0.010 0.000 0.855 178 Q CB -0.031 28.723 28.738 0.028 0.000 0.911 178 Q HN 0.529 nan 8.270 nan 0.000 0.438 179 L N -0.389 120.843 121.223 0.015 0.000 2.599 179 L HA 0.114 4.481 4.340 0.044 0.000 0.230 179 L C 1.140 178.016 176.870 0.011 0.000 1.141 179 L CA 0.349 55.199 54.840 0.018 0.000 0.877 179 L CB -0.226 41.849 42.059 0.025 0.000 1.009 179 L HN 0.397 nan 8.230 nan 0.000 0.447 180 G N 0.313 109.115 108.800 0.003 0.000 2.155 180 G HA2 -0.338 3.649 3.960 0.044 0.000 0.257 180 G HA3 -0.338 3.649 3.960 0.044 0.000 0.257 180 G C 1.053 175.952 174.900 -0.001 0.000 0.983 180 G CA 0.635 45.734 45.100 -0.000 0.000 0.676 180 G HN 0.410 nan 8.290 nan 0.000 0.528 181 K N -0.781 119.619 120.400 -0.001 0.000 2.305 181 K HA 0.087 4.433 4.320 0.044 0.000 0.199 181 K C 1.013 177.606 176.600 -0.012 0.000 1.047 181 K CA 0.854 57.143 56.287 0.002 0.000 0.976 181 K CB 0.064 32.573 32.500 0.015 0.000 0.765 181 K HN 0.485 nan 8.250 nan 0.000 0.474 182 Q N -0.574 119.205 119.800 -0.035 0.000 2.456 182 Q HA 0.144 4.510 4.340 0.044 0.000 0.284 182 Q C -0.547 175.388 176.000 -0.108 0.000 1.061 182 Q CA -0.415 55.349 55.803 -0.065 0.000 0.799 182 Q CB 1.925 30.619 28.738 -0.074 0.000 1.445 182 Q HN -0.055 nan 8.270 nan 0.000 0.411 183 D N 0.145 120.443 120.400 -0.171 0.000 2.324 183 D HA 0.272 4.938 4.640 0.044 0.000 0.212 183 D C 0.297 176.390 176.300 -0.345 0.000 0.984 183 D CA 0.850 54.677 54.000 -0.289 0.000 0.885 183 D CB 1.323 41.814 40.800 -0.515 0.000 0.996 183 D HN 0.350 nan 8.370 nan 0.000 0.505 184 I N 0.612 120.991 120.570 -0.318 0.000 2.722 184 I HA 0.265 4.461 4.170 0.044 0.000 0.295 184 I C -1.202 174.701 176.117 -0.356 0.000 1.161 184 I CA -0.804 60.272 61.300 -0.374 0.000 1.032 184 I CB 3.383 41.117 38.000 -0.443 0.000 1.244 184 I HN -0.412 nan 8.210 nan 0.000 0.421 185 V N 5.540 125.206 119.914 -0.415 0.000 2.567 185 V HA 0.376 4.522 4.120 0.044 0.000 0.298 185 V C -0.772 175.069 176.094 -0.420 0.000 1.047 185 V CA -0.587 61.517 62.300 -0.327 0.000 0.880 185 V CB 1.668 33.369 31.823 -0.204 0.000 1.009 185 V HN 0.378 nan 8.190 nan 0.000 0.429 186 F N 3.380 123.219 119.950 -0.186 0.000 2.467 186 F HA 0.675 5.227 4.527 0.043 0.000 0.362 186 F C 0.781 176.473 175.800 -0.181 0.000 1.090 186 F CA 0.004 57.877 58.000 -0.212 0.000 1.202 186 F CB 1.048 39.873 39.000 -0.292 0.000 1.113 186 F HN 0.572 nan 8.300 nan 0.000 0.541 187 A N 2.485 125.281 122.820 -0.041 0.000 2.365 187 A HA 0.951 5.297 4.320 0.044 0.000 0.318 187 A C 0.021 177.574 177.584 -0.053 0.000 1.091 187 A CA 0.077 52.077 52.037 -0.062 0.000 0.763 187 A CB 1.399 20.337 19.000 -0.103 0.000 1.248 187 A HN 1.042 nan 8.150 nan 0.000 0.442 188 G N -0.470 108.305 108.800 -0.042 0.000 2.399 188 G HA2 0.712 4.698 3.960 0.044 0.000 0.256 188 G HA3 0.712 4.698 3.960 0.044 0.000 0.256 188 G C -0.318 174.572 174.900 -0.018 0.000 1.236 188 G CA 0.378 45.452 45.100 -0.043 0.000 0.914 188 G HN 2.184 nan 8.290 nan 0.000 0.482 189 G N -2.081 106.713 108.800 -0.010 0.000 2.466 189 G HA2 0.817 4.804 3.960 0.044 0.000 0.291 189 G HA3 0.817 4.804 3.960 0.044 0.000 0.291 189 G C -0.638 174.286 174.900 0.039 0.000 1.460 189 G CA 0.494 45.603 45.100 0.016 0.000 0.791 189 G HN 1.928 nan 8.290 nan 0.000 0.505 190 G N -1.014 107.823 108.800 0.062 0.000 2.696 190 G HA2 0.667 4.654 3.960 0.044 0.000 0.295 190 G HA3 0.667 4.654 3.960 0.044 0.000 0.295 190 G C -1.825 173.138 174.900 0.105 0.000 1.398 190 G CA -0.412 44.754 45.100 0.110 0.000 0.920 190 G HN 0.641 nan 8.290 nan 0.000 0.492 191 E N -0.295 120.006 120.200 0.168 0.000 2.321 191 E HA 0.402 4.778 4.350 0.044 0.000 0.278 191 E C -0.320 176.399 176.600 0.199 0.000 0.902 191 E CA -0.705 55.773 56.400 0.129 0.000 0.758 191 E CB 1.765 31.512 29.700 0.079 0.000 1.213 191 E HN 0.685 nan 8.360 nan 0.000 0.426 192 E N 2.708 122.978 120.200 0.116 0.000 2.280 192 E HA 0.498 4.875 4.350 0.044 0.000 0.264 192 E C -0.821 175.843 176.600 0.107 0.000 1.064 192 E CA -0.938 55.532 56.400 0.116 0.000 0.900 192 E CB 1.328 31.052 29.700 0.041 0.000 1.123 192 E HN 0.247 nan 8.360 nan 0.000 0.418 193 L N 2.285 123.555 121.223 0.077 0.000 2.345 193 L HA 0.425 4.791 4.340 0.044 0.000 0.274 193 L C -1.403 175.513 176.870 0.077 0.000 0.999 193 L CA -0.293 54.555 54.840 0.012 0.000 0.849 193 L CB 0.716 42.636 42.059 -0.231 0.000 1.220 193 L HN 0.912 nan 8.230 nan 0.000 0.422 194 C N 1.839 121.240 119.300 0.169 0.000 3.170 194 C HA 0.442 4.928 4.460 0.044 0.000 0.319 194 C C 1.164 176.268 174.990 0.191 0.000 1.260 194 C CA -1.055 58.066 59.018 0.171 0.000 1.374 194 C CB 0.746 28.459 27.740 -0.045 0.000 1.739 194 C HN 1.034 nan 8.230 nan 0.000 0.479 195 W N 1.156 122.579 121.300 0.205 0.000 2.374 195 W HA -0.030 4.682 4.660 0.087 0.000 0.288 195 W C 1.047 177.640 176.519 0.123 0.000 1.218 195 W CA 1.882 59.310 57.345 0.139 0.000 1.245 195 W CB -1.007 28.494 29.460 0.069 0.000 1.126 195 W HN 0.863 nan 8.180 nan 0.000 0.545 196 E N 0.976 120.582 120.200 -0.989 0.000 2.086 196 E HA -0.291 4.086 4.350 0.044 0.000 0.200 196 E C 2.337 178.804 176.600 -0.222 0.000 1.012 196 E CA 2.948 58.791 56.400 -0.928 0.000 0.812 196 E CB -0.791 28.406 29.700 -0.839 0.000 0.743 196 E HN 0.443 nan 8.360 nan 0.000 0.453 197 M N -0.573 118.986 119.600 -0.068 0.000 2.287 197 M HA 0.096 4.602 4.480 0.044 0.000 0.266 197 M C 2.056 178.524 176.300 0.279 0.000 1.079 197 M CA 1.356 56.721 55.300 0.108 0.000 1.146 197 M CB 0.134 32.820 32.600 0.144 0.000 1.374 197 M HN 0.126 nan 8.290 nan 0.000 0.435 198 A N 0.708 123.703 122.820 0.290 0.000 1.877 198 A HA -0.217 4.130 4.320 0.044 0.000 0.216 198 A C 2.400 180.189 177.584 0.341 0.000 1.186 198 A CA 1.795 54.051 52.037 0.366 0.000 0.620 198 A CB -1.782 17.405 19.000 0.312 0.000 0.822 198 A HN 0.889 nan 8.150 nan 0.000 0.443 199 C N -0.273 119.211 119.300 0.307 0.000 2.403 199 C HA -0.134 4.353 4.460 0.044 0.000 0.279 199 C C 2.190 177.289 174.990 0.181 0.000 1.269 199 C CA 1.135 60.306 59.018 0.255 0.000 1.774 199 C CB -1.731 26.208 27.740 0.331 0.000 1.993 199 C HN 0.661 nan 8.230 nan 0.000 0.496 200 E N 0.245 120.534 120.200 0.149 0.000 2.153 200 E HA -0.128 4.249 4.350 0.044 0.000 0.194 200 E C 1.726 178.291 176.600 -0.058 0.000 0.988 200 E CA 1.385 57.794 56.400 0.015 0.000 0.811 200 E CB -0.323 29.334 29.700 -0.073 0.000 0.746 200 E HN 0.795 nan 8.360 nan 0.000 0.466 201 F N 0.989 121.006 119.950 0.111 0.000 2.293 201 F HA -0.080 4.466 4.527 0.031 0.000 0.297 201 F C 2.198 178.024 175.800 0.043 0.000 1.089 201 F CA 0.864 58.928 58.000 0.107 0.000 1.377 201 F CB 0.078 39.124 39.000 0.076 0.000 1.051 201 F HN -0.064 nan 8.300 nan 0.000 0.511 202 D N 0.119 120.634 120.400 0.191 0.000 2.149 202 D HA -0.074 4.592 4.640 0.044 0.000 0.201 202 D C 2.179 178.526 176.300 0.079 0.000 0.972 202 D CA 1.078 55.140 54.000 0.103 0.000 0.835 202 D CB -0.080 40.776 40.800 0.094 0.000 0.966 202 D HN 0.165 nan 8.370 nan 0.000 0.476 203 A N -0.107 122.759 122.820 0.078 0.000 2.216 203 A HA -0.016 4.331 4.320 0.044 0.000 0.214 203 A C 2.120 179.730 177.584 0.044 0.000 1.160 203 A CA 0.603 52.672 52.037 0.053 0.000 0.725 203 A CB -0.439 18.591 19.000 0.049 0.000 0.784 203 A HN 0.277 nan 8.150 nan 0.000 0.472 204 M N -2.023 117.613 119.600 0.059 0.000 2.492 204 M HA 0.183 4.689 4.480 0.044 0.000 0.255 204 M C 1.269 177.618 176.300 0.080 0.000 1.139 204 M CA 0.943 56.281 55.300 0.065 0.000 1.096 204 M CB 0.479 33.137 32.600 0.097 0.000 1.360 204 M HN 0.621 nan 8.290 nan 0.000 0.480 205 G N 0.393 109.240 108.800 0.079 0.000 2.147 205 G HA2 -0.264 3.722 3.960 0.044 0.000 0.244 205 G HA3 -0.264 3.722 3.960 0.044 0.000 0.244 205 G C 0.570 175.520 174.900 0.083 0.000 1.005 205 G CA 0.403 45.541 45.100 0.064 0.000 0.713 205 G HN 0.586 nan 8.290 nan 0.000 0.515 206 A N -0.794 122.099 122.820 0.122 0.000 2.238 206 A HA 0.689 5.035 4.320 0.044 0.000 0.210 206 A C 1.089 178.565 177.584 -0.179 0.000 1.179 206 A CA 0.535 52.659 52.037 0.145 0.000 0.827 206 A CB 0.164 19.444 19.000 0.466 0.000 0.856 206 A HN 0.625 nan 8.150 nan 0.000 0.488 207 L N -0.175 120.918 121.223 -0.216 0.000 2.331 207 L HA 0.381 4.748 4.340 0.044 0.000 0.275 207 L C 0.633 177.423 176.870 -0.134 0.000 1.022 207 L CA -0.669 53.959 54.840 -0.353 0.000 0.812 207 L CB 1.752 43.640 42.059 -0.286 0.000 1.257 207 L HN 0.130 nan 8.230 nan 0.000 0.435 208 S N 0.243 115.886 115.700 -0.095 0.000 2.537 208 S HA 0.123 4.620 4.470 0.044 0.000 0.286 208 S C 0.759 175.369 174.600 0.017 0.000 1.299 208 S CA 0.200 58.416 58.200 0.027 0.000 1.067 208 S CB 0.326 63.567 63.200 0.068 0.000 0.864 208 S HN 0.824 nan 8.310 nan 0.000 0.494 209 T N 1.461 116.033 114.554 0.030 0.000 3.087 209 T HA 0.346 4.722 4.350 0.044 0.000 0.283 209 T C 0.822 175.480 174.700 -0.069 0.000 0.956 209 T CA -0.472 61.596 62.100 -0.052 0.000 0.894 209 T CB -0.036 68.787 68.868 -0.074 0.000 1.160 209 T HN 0.603 nan 8.240 nan 0.000 0.532 210 K N 0.216 120.596 120.400 -0.033 0.000 2.393 210 K HA 0.227 4.574 4.320 0.044 0.000 0.193 210 K C -0.275 176.053 176.600 -0.453 0.000 1.026 210 K CA 0.340 56.475 56.287 -0.254 0.000 1.064 210 K CB 0.222 32.504 32.500 -0.362 0.000 0.833 210 K HN 0.433 nan 8.250 nan 0.000 0.521 211 Y N 0.145 120.442 120.300 -0.006 0.000 2.734 211 Y HA 0.229 4.804 4.550 0.043 0.000 0.278 211 Y C 0.662 176.581 175.900 0.032 0.000 1.108 211 Y CA -0.650 57.459 58.100 0.015 0.000 1.211 211 Y CB -0.364 38.112 38.460 0.026 0.000 1.182 211 Y HN 0.066 nan 8.280 nan 0.000 0.547 212 N N 0.492 119.249 118.700 0.096 0.000 2.289 212 N HA -0.177 4.589 4.740 0.044 0.000 0.184 212 N C 0.771 176.399 175.510 0.197 0.000 1.016 212 N CA 1.301 54.445 53.050 0.157 0.000 0.872 212 N CB 0.113 38.652 38.487 0.087 0.000 0.973 212 N HN 0.345 nan 8.380 nan 0.000 0.433 213 D N -0.112 120.349 120.400 0.103 0.000 2.194 213 D HA -0.063 4.603 4.640 0.044 0.000 0.204 213 D C 1.021 177.367 176.300 0.077 0.000 0.964 213 D CA 1.103 55.135 54.000 0.054 0.000 0.846 213 D CB -0.184 40.622 40.800 0.011 0.000 0.962 213 D HN 0.298 nan 8.370 nan 0.000 0.490 214 T N -1.469 113.160 114.554 0.125 0.000 3.368 214 T HA 0.356 4.732 4.350 0.044 0.000 0.321 214 T C -2.199 172.593 174.700 0.153 0.000 1.830 214 T CA -1.854 60.324 62.100 0.130 0.000 1.494 214 T CB 1.640 70.593 68.868 0.142 0.000 1.045 214 T HN -0.266 nan 8.240 nan 0.000 0.729 215 P HA -0.221 nan 4.420 nan 0.000 0.219 215 P C 1.252 178.616 177.300 0.106 0.000 1.161 215 P CA 1.568 64.762 63.100 0.156 0.000 0.909 215 P CB 0.095 31.907 31.700 0.187 0.000 0.793 216 E N -1.207 119.043 120.200 0.082 0.000 2.516 216 E HA -0.093 4.283 4.350 0.044 0.000 0.199 216 E C 1.339 177.947 176.600 0.013 0.000 1.069 216 E CA 0.483 56.911 56.400 0.047 0.000 0.876 216 E CB -0.159 29.565 29.700 0.040 0.000 0.843 216 E HN 0.272 nan 8.360 nan 0.000 0.530 217 K N -0.159 120.248 120.400 0.012 0.000 2.354 217 K HA 0.206 4.552 4.320 0.044 0.000 0.194 217 K C 1.721 178.169 176.600 -0.254 0.000 1.038 217 K CA 0.350 56.597 56.287 -0.067 0.000 1.052 217 K CB 0.562 33.068 32.500 0.010 0.000 0.861 217 K HN 0.030 nan 8.250 nan 0.000 0.535 218 A N 1.424 124.164 122.820 -0.135 0.000 1.883 218 A HA -0.103 4.244 4.320 0.044 0.000 0.217 218 A C 1.537 178.993 177.584 -0.213 0.000 1.186 218 A CA 1.440 53.368 52.037 -0.181 0.000 0.624 218 A CB -0.341 18.692 19.000 0.055 0.000 0.822 218 A HN 0.197 nan 8.150 nan 0.000 0.444 219 S N 0.790 116.430 115.700 -0.099 0.000 2.416 219 S HA 0.376 4.872 4.470 0.044 0.000 0.302 219 S C 0.294 174.831 174.600 -0.105 0.000 1.120 219 S CA -0.605 57.557 58.200 -0.062 0.000 1.067 219 S CB -0.300 62.897 63.200 -0.005 0.000 1.057 219 S HN 0.474 nan 8.310 nan 0.000 0.518 220 R N 2.937 123.362 120.500 -0.125 0.000 2.674 220 R HA 0.221 4.587 4.340 0.044 0.000 0.270 220 R C -0.629 175.610 176.300 -0.101 0.000 1.492 220 R CA -0.653 55.380 56.100 -0.113 0.000 1.624 220 R CB -0.729 29.478 30.300 -0.156 0.000 1.307 220 R HN 0.397 nan 8.270 nan 0.000 0.683 221 T N 2.130 116.583 114.554 -0.168 0.000 2.923 221 T HA -0.100 4.276 4.350 0.044 0.000 0.304 221 T C -0.009 174.501 174.700 -0.318 0.000 1.044 221 T CA 0.952 62.823 62.100 -0.382 0.000 1.141 221 T CB -0.098 68.408 68.868 -0.602 0.000 1.023 221 T HN 0.554 nan 8.240 nan 0.000 0.533 222 Y N -1.357 118.966 120.300 0.038 0.000 4.929 222 Y HA -0.212 4.365 4.550 0.045 0.000 0.253 222 Y C 0.651 176.574 175.900 0.039 0.000 0.946 222 Y CA 0.491 58.614 58.100 0.038 0.000 1.905 222 Y CB -2.353 36.126 38.460 0.033 0.000 1.400 222 Y HN 0.770 nan 8.280 nan 0.000 0.531 223 D N 0.248 120.722 120.400 0.123 0.000 2.256 223 D HA 0.620 5.287 4.640 0.044 0.000 0.250 223 D C 1.201 177.567 176.300 0.109 0.000 1.093 223 D CA 0.637 54.706 54.000 0.116 0.000 0.882 223 D CB 1.379 42.226 40.800 0.078 0.000 1.185 223 D HN 0.222 nan 8.370 nan 0.000 0.437 224 A N 3.073 125.964 122.820 0.117 0.000 2.070 224 A HA -0.168 4.178 4.320 0.044 0.000 0.220 224 A C 1.141 178.638 177.584 -0.144 0.000 1.159 224 A CA 1.354 53.395 52.037 0.006 0.000 0.656 224 A CB -0.546 18.448 19.000 -0.009 0.000 0.800 224 A HN 0.754 nan 8.150 nan 0.000 0.453 225 H N -0.517 118.607 119.070 0.090 0.000 2.542 225 H HA 0.165 4.747 4.556 0.044 0.000 0.283 225 H C 0.736 176.155 175.328 0.152 0.000 1.059 225 H CA -0.114 56.014 56.048 0.134 0.000 1.162 225 H CB 0.043 29.916 29.762 0.185 0.000 1.539 225 H HN 0.619 nan 8.280 nan 0.000 0.543 226 R N 1.568 122.147 120.500 0.132 0.000 2.756 226 R HA 0.007 4.373 4.340 0.044 0.000 0.264 226 R C -0.550 175.828 176.300 0.130 0.000 1.026 226 R CA 0.657 56.805 56.100 0.081 0.000 1.121 226 R CB 0.387 30.706 30.300 0.032 0.000 0.999 226 R HN 0.228 nan 8.270 nan 0.000 0.449 227 D N 0.200 120.684 120.400 0.140 0.000 2.914 227 D HA 0.231 4.897 4.640 0.044 0.000 0.349 227 D C -0.028 176.336 176.300 0.106 0.000 1.540 227 D CA 0.091 54.176 54.000 0.142 0.000 0.778 227 D CB 0.295 41.213 40.800 0.198 0.000 1.213 227 D HN 0.946 nan 8.370 nan 0.000 0.451 228 G N 0.390 109.251 108.800 0.102 0.000 2.459 228 G HA2 0.244 4.230 3.960 0.044 0.000 0.685 228 G HA3 0.244 4.230 3.960 0.044 0.000 0.685 228 G C -0.643 174.318 174.900 0.102 0.000 1.303 228 G CA -0.711 44.442 45.100 0.089 0.000 0.907 228 G HN 0.381 nan 8.290 nan 0.000 0.632 229 F N -0.359 119.641 119.950 0.083 0.000 2.370 229 F HA 0.812 5.360 4.527 0.035 0.000 0.324 229 F C 0.236 176.069 175.800 0.055 0.000 1.116 229 F CA -1.524 56.514 58.000 0.063 0.000 1.123 229 F CB 1.408 40.469 39.000 0.102 0.000 1.238 229 F HN 0.403 nan 8.300 nan 0.000 0.536 230 V N 4.915 125.010 119.914 0.303 0.000 2.350 230 V HA 0.236 4.382 4.120 0.044 0.000 0.276 230 V C 0.393 176.696 176.094 0.348 0.000 1.028 230 V CA -0.826 61.592 62.300 0.196 0.000 0.860 230 V CB 0.999 32.916 31.823 0.156 0.000 0.990 230 V HN 0.869 nan 8.190 nan 0.000 0.453 231 I N 4.578 125.299 120.570 0.252 0.000 2.836 231 I HA 0.492 4.689 4.170 0.044 0.000 0.285 231 I C 0.467 176.713 176.117 0.214 0.000 1.174 231 I CA 0.533 62.000 61.300 0.278 0.000 1.405 231 I CB 0.871 38.971 38.000 0.165 0.000 1.385 231 I HN 0.806 nan 8.210 nan 0.000 0.594 232 A N 4.717 127.611 122.820 0.124 0.000 2.606 232 A HA 0.791 5.137 4.320 0.044 0.000 0.293 232 A C -0.673 176.904 177.584 -0.013 0.000 1.082 232 A CA -0.057 52.001 52.037 0.035 0.000 0.685 232 A CB 1.203 20.227 19.000 0.039 0.000 1.284 232 A HN 0.849 nan 8.150 nan 0.000 0.408 233 G N -1.285 107.460 108.800 -0.091 0.000 3.013 233 G HA2 0.986 4.972 3.960 0.044 0.000 0.278 233 G HA3 0.986 4.972 3.960 0.044 0.000 0.278 233 G C 0.120 174.910 174.900 -0.183 0.000 1.353 233 G CA -0.328 44.737 45.100 -0.058 0.000 1.043 233 G HN 2.353 nan 8.290 nan 0.000 0.523 234 G N -2.341 106.348 108.800 -0.186 0.000 2.302 234 G HA2 0.594 4.581 3.960 0.044 0.000 0.276 234 G HA3 0.594 4.581 3.960 0.044 0.000 0.276 234 G C -0.351 174.544 174.900 -0.007 0.000 1.316 234 G CA 0.184 45.035 45.100 -0.414 0.000 0.988 234 G HN 2.006 nan 8.290 nan 0.000 0.479 235 G N -1.835 106.949 108.800 -0.025 0.000 2.660 235 G HA2 0.988 4.974 3.960 0.044 0.000 0.290 235 G HA3 0.988 4.974 3.960 0.044 0.000 0.290 235 G C -0.394 174.500 174.900 -0.010 0.000 1.432 235 G CA 0.439 45.576 45.100 0.062 0.000 0.807 235 G HN 2.099 nan 8.290 nan 0.000 0.485 236 G N -1.227 107.560 108.800 -0.022 0.000 2.720 236 G HA2 0.686 4.672 3.960 0.044 0.000 0.295 236 G HA3 0.686 4.672 3.960 0.044 0.000 0.295 236 G C -1.681 173.182 174.900 -0.061 0.000 1.437 236 G CA -0.642 44.419 45.100 -0.064 0.000 0.886 236 G HN 0.888 nan 8.290 nan 0.000 0.509 237 M N 1.043 120.599 119.600 -0.074 0.000 2.365 237 M HA 0.646 5.152 4.480 0.044 0.000 0.287 237 M C -0.898 175.361 176.300 -0.068 0.000 1.154 237 M CA -0.661 54.598 55.300 -0.068 0.000 0.941 237 M CB 2.293 34.843 32.600 -0.085 0.000 1.704 237 M HN 1.068 nan 8.290 nan 0.000 0.479 238 V N 1.530 121.403 119.914 -0.067 0.000 3.001 238 V HA 0.903 5.050 4.120 0.044 0.000 0.314 238 V C -1.153 174.890 176.094 -0.086 0.000 1.099 238 V CA -0.935 61.318 62.300 -0.079 0.000 0.989 238 V CB 1.908 33.663 31.823 -0.114 0.000 1.040 238 V HN 0.584 nan 8.190 nan 0.000 0.434 239 V N 3.043 122.893 119.914 -0.108 0.000 2.318 239 V HA 0.360 4.506 4.120 0.044 0.000 0.271 239 V C 0.044 175.999 176.094 -0.231 0.000 1.030 239 V CA -0.344 61.802 62.300 -0.257 0.000 0.844 239 V CB 1.198 32.886 31.823 -0.225 0.000 1.015 239 V HN 0.728 nan 8.190 nan 0.000 0.460 240 V N 5.195 124.941 119.914 -0.279 0.000 2.406 240 V HA 0.451 4.597 4.120 0.044 0.000 0.272 240 V C 0.088 176.038 176.094 -0.240 0.000 1.043 240 V CA -0.299 61.875 62.300 -0.211 0.000 0.915 240 V CB 1.270 32.979 31.823 -0.191 0.000 0.988 240 V HN 0.957 nan 8.190 nan 0.000 0.466 241 E N 3.006 123.101 120.200 -0.175 0.000 2.293 241 E HA 0.323 4.700 4.350 0.044 0.000 0.270 241 E C -0.673 175.867 176.600 -0.101 0.000 0.879 241 E CA -0.751 55.551 56.400 -0.163 0.000 0.756 241 E CB 1.743 31.367 29.700 -0.127 0.000 1.208 241 E HN 0.679 nan 8.360 nan 0.000 0.428 242 E N 3.843 123.985 120.200 -0.098 0.000 2.415 242 E HA -0.046 4.330 4.350 0.044 0.000 0.263 242 E C 0.863 177.464 176.600 0.002 0.000 0.995 242 E CA -0.055 56.319 56.400 -0.043 0.000 0.915 242 E CB 1.022 30.700 29.700 -0.036 0.000 0.951 242 E HN 0.648 nan 8.360 nan 0.000 0.449 243 L N 5.926 127.145 121.223 -0.007 0.000 1.978 243 L HA -0.253 4.114 4.340 0.044 0.000 0.218 243 L C 1.886 178.764 176.870 0.014 0.000 1.075 243 L CA 2.008 56.846 54.840 -0.003 0.000 0.767 243 L CB -0.394 41.658 42.059 -0.011 0.000 0.890 243 L HN 0.560 nan 8.230 nan 0.000 0.434 244 E N -1.098 119.116 120.200 0.024 0.000 2.118 244 E HA -0.272 4.104 4.350 0.044 0.000 0.195 244 E C 2.213 178.837 176.600 0.041 0.000 0.992 244 E CA 1.408 57.821 56.400 0.023 0.000 0.804 244 E CB -0.693 29.020 29.700 0.022 0.000 0.741 244 E HN 0.701 nan 8.360 nan 0.000 0.458 245 H N 0.565 119.617 119.070 -0.030 0.000 2.353 245 H HA -0.015 4.568 4.556 0.045 0.000 0.300 245 H C 1.884 177.193 175.328 -0.032 0.000 1.090 245 H CA 1.596 57.626 56.048 -0.029 0.000 1.327 245 H CB 0.240 29.981 29.762 -0.035 0.000 1.383 245 H HN 0.134 nan 8.280 nan 0.000 0.508 246 A N 1.181 124.066 122.820 0.109 0.000 1.855 246 A HA -0.098 4.248 4.320 0.044 0.000 0.215 246 A C 2.870 180.444 177.584 -0.017 0.000 1.191 246 A CA 1.226 53.288 52.037 0.040 0.000 0.613 246 A CB -0.922 18.082 19.000 0.006 0.000 0.829 246 A HN 0.389 nan 8.150 nan 0.000 0.442 247 L N -0.671 120.539 121.223 -0.023 0.000 2.012 247 L HA -0.225 4.141 4.340 0.044 0.000 0.210 247 L C 3.147 179.989 176.870 -0.046 0.000 1.073 247 L CA 1.141 55.961 54.840 -0.033 0.000 0.748 247 L CB -0.710 41.332 42.059 -0.027 0.000 0.891 247 L HN 0.455 nan 8.230 nan 0.000 0.431 248 A N 1.219 124.001 122.820 -0.063 0.000 1.873 248 A HA -0.247 4.100 4.320 0.044 0.000 0.218 248 A C 2.207 179.735 177.584 -0.094 0.000 1.193 248 A CA 2.136 54.121 52.037 -0.086 0.000 0.629 248 A CB -0.690 18.235 19.000 -0.125 0.000 0.826 248 A HN 0.589 nan 8.150 nan 0.000 0.447 249 R N -0.425 120.004 120.500 -0.118 0.000 2.346 249 R HA 0.299 4.666 4.340 0.044 0.000 0.225 249 R C 0.934 177.208 176.300 -0.042 0.000 0.987 249 R CA 0.657 56.705 56.100 -0.088 0.000 1.106 249 R CB -1.008 29.229 30.300 -0.105 0.000 1.090 249 R HN 0.849 nan 8.270 nan 0.000 0.502 250 G N 0.584 109.361 108.800 -0.037 0.000 2.305 250 G HA2 -0.345 3.641 3.960 0.044 0.000 0.287 250 G HA3 -0.345 3.641 3.960 0.044 0.000 0.287 250 G C 0.298 175.192 174.900 -0.009 0.000 1.036 250 G CA 0.260 45.347 45.100 -0.022 0.000 0.887 250 G HN 0.743 nan 8.290 nan 0.000 0.505 251 A N -0.369 122.444 122.820 -0.011 0.000 2.386 251 A HA 0.585 4.932 4.320 0.044 0.000 0.248 251 A C 0.435 178.013 177.584 -0.011 0.000 1.082 251 A CA 0.324 52.361 52.037 0.001 0.000 0.789 251 A CB 0.308 19.306 19.000 -0.002 0.000 1.025 251 A HN 1.459 nan 8.150 nan 0.000 0.490 252 H N 0.898 119.910 119.070 -0.097 0.000 2.668 252 H HA 0.515 5.097 4.556 0.044 0.000 0.303 252 H C -0.804 174.398 175.328 -0.210 0.000 1.074 252 H CA -0.372 55.574 56.048 -0.171 0.000 1.406 252 H CB 0.096 29.721 29.762 -0.229 0.000 1.442 252 H HN 0.406 nan 8.280 nan 0.000 0.482 253 I N 7.239 127.388 120.570 -0.702 0.000 2.328 253 I HA 0.031 4.227 4.170 0.044 0.000 0.287 253 I C 0.077 175.788 176.117 -0.676 0.000 1.012 253 I CA -0.529 60.439 61.300 -0.553 0.000 1.195 253 I CB 0.790 38.643 38.000 -0.245 0.000 1.350 253 I HN 0.736 nan 8.210 nan 0.000 0.464 254 Y N 5.151 125.174 120.300 -0.462 0.000 2.114 254 Y HA 0.074 4.651 4.550 0.045 0.000 0.284 254 Y C 1.320 177.137 175.900 -0.139 0.000 1.143 254 Y CA 1.193 59.146 58.100 -0.244 0.000 1.135 254 Y CB 0.041 38.437 38.460 -0.106 0.000 0.980 254 Y HN 0.667 nan 8.280 nan 0.000 0.499 255 A N -0.984 121.861 122.820 0.042 0.000 2.567 255 A HA 0.400 4.746 4.320 0.044 0.000 0.291 255 A C -1.390 176.188 177.584 -0.010 0.000 1.048 255 A CA -0.840 51.203 52.037 0.009 0.000 0.661 255 A CB 0.654 19.672 19.000 0.029 0.000 1.288 255 A HN 0.090 nan 8.150 nan 0.000 0.424 256 E N 0.407 120.599 120.200 -0.014 0.000 2.242 256 E HA 0.599 4.976 4.350 0.044 0.000 0.275 256 E C -1.108 175.485 176.600 -0.012 0.000 1.002 256 E CA -0.583 55.806 56.400 -0.018 0.000 0.841 256 E CB 0.848 30.539 29.700 -0.016 0.000 1.109 256 E HN 0.481 nan 8.360 nan 0.000 0.394 257 I N 5.587 126.145 120.570 -0.019 0.000 2.281 257 I HA 0.030 4.227 4.170 0.044 0.000 0.293 257 I C 1.091 177.213 176.117 0.008 0.000 1.085 257 I CA -0.313 60.979 61.300 -0.013 0.000 1.257 257 I CB 0.953 38.929 38.000 -0.040 0.000 1.430 257 I HN 0.505 nan 8.210 nan 0.000 0.489 258 V N 2.722 122.648 119.914 0.021 0.000 3.354 258 V HA 0.432 4.578 4.120 0.044 0.000 0.258 258 V C 0.800 176.927 176.094 0.055 0.000 1.159 258 V CA 0.351 62.669 62.300 0.030 0.000 1.125 258 V CB -0.187 31.649 31.823 0.022 0.000 0.774 258 V HN 0.669 nan 8.190 nan 0.000 0.464 259 G N -0.621 108.224 108.800 0.075 0.000 2.719 259 G HA2 0.569 4.556 3.960 0.044 0.000 0.298 259 G HA3 0.569 4.556 3.960 0.044 0.000 0.298 259 G C -2.281 172.730 174.900 0.184 0.000 1.411 259 G CA -0.620 44.547 45.100 0.112 0.000 0.991 259 G HN 0.321 nan 8.290 nan 0.000 0.509 260 Y N 0.957 121.277 120.300 0.033 0.000 2.358 260 Y HA 0.677 5.252 4.550 0.042 0.000 0.324 260 Y C -0.293 175.636 175.900 0.048 0.000 1.123 260 Y CA -1.205 56.914 58.100 0.033 0.000 1.067 260 Y CB 1.820 40.300 38.460 0.033 0.000 1.230 260 Y HN 0.879 nan 8.280 nan 0.000 0.429 261 G N 3.007 111.711 108.800 -0.159 0.000 2.495 261 G HA2 0.778 4.764 3.960 0.044 0.000 0.318 261 G HA3 0.778 4.764 3.960 0.044 0.000 0.318 261 G C -1.831 172.864 174.900 -0.341 0.000 1.257 261 G CA -0.622 44.309 45.100 -0.281 0.000 0.962 261 G HN 1.114 nan 8.290 nan 0.000 0.483 262 A N 1.403 124.035 122.820 -0.314 0.000 2.375 262 A HA 0.915 5.262 4.320 0.044 0.000 0.295 262 A C -0.071 177.501 177.584 -0.020 0.000 1.066 262 A CA -0.181 51.830 52.037 -0.044 0.000 0.722 262 A CB 1.481 20.448 19.000 -0.055 0.000 1.206 262 A HN 1.666 nan 8.150 nan 0.000 0.435 263 T N -1.389 113.199 114.554 0.058 0.000 2.816 263 T HA 0.806 5.183 4.350 0.044 0.000 0.299 263 T C -0.420 174.299 174.700 0.030 0.000 1.230 263 T CA -0.498 61.608 62.100 0.010 0.000 1.007 263 T CB 1.666 70.521 68.868 -0.021 0.000 1.289 263 T HN 1.162 nan 8.240 nan 0.000 0.508 264 S N -0.795 114.904 115.700 -0.002 0.000 2.536 264 S HA 0.506 5.003 4.470 0.044 0.000 0.298 264 S C -0.096 174.492 174.600 -0.020 0.000 1.083 264 S CA -0.612 57.589 58.200 0.002 0.000 0.995 264 S CB 1.501 64.700 63.200 -0.002 0.000 1.058 264 S HN 0.721 nan 8.310 nan 0.000 0.488 265 D N 2.188 122.577 120.400 -0.019 0.000 2.201 265 D HA 0.175 4.842 4.640 0.044 0.000 0.209 265 D C 1.354 177.639 176.300 -0.025 0.000 0.961 265 D CA 1.302 55.281 54.000 -0.035 0.000 0.861 265 D CB -0.521 40.256 40.800 -0.038 0.000 0.997 265 D HN 0.963 nan 8.370 nan 0.000 0.486 266 G N 0.419 109.210 108.800 -0.014 0.000 2.323 266 G HA2 -0.109 3.877 3.960 0.044 0.000 0.292 266 G HA3 -0.109 3.877 3.960 0.044 0.000 0.292 266 G C 0.630 175.520 174.900 -0.017 0.000 1.040 266 G CA 0.886 45.977 45.100 -0.014 0.000 0.942 266 G HN 0.610 nan 8.290 nan 0.000 0.506 267 A N -0.904 121.906 122.820 -0.017 0.000 1.758 267 A HA 0.682 5.028 4.320 0.044 0.000 0.172 267 A C 0.356 177.927 177.584 -0.021 0.000 1.924 267 A CA 1.038 53.063 52.037 -0.020 0.000 1.449 267 A CB 0.350 19.335 19.000 -0.025 0.000 1.075 267 A HN 0.470 nan 8.150 nan 0.000 0.777 268 D N -1.027 119.358 120.400 -0.025 0.000 2.185 268 D HA 0.493 5.160 4.640 0.044 0.000 0.247 268 D C 1.095 177.368 176.300 -0.045 0.000 1.027 268 D CA -0.505 53.474 54.000 -0.036 0.000 0.861 268 D CB 0.937 41.713 40.800 -0.040 0.000 1.202 268 D HN 0.119 nan 8.370 nan 0.000 0.453 269 M N 2.161 121.721 119.600 -0.066 0.000 2.213 269 M HA -0.054 4.452 4.480 0.044 0.000 0.263 269 M C 1.403 177.586 176.300 -0.196 0.000 1.062 269 M CA 1.272 56.520 55.300 -0.086 0.000 1.105 269 M CB -0.295 32.254 32.600 -0.085 0.000 1.385 269 M HN 0.523 nan 8.290 nan 0.000 0.417 270 V N -4.502 115.237 119.914 -0.292 0.000 3.485 270 V HA 0.527 4.673 4.120 0.044 0.000 0.280 270 V C 0.675 176.598 176.094 -0.284 0.000 1.495 270 V CA -0.068 61.858 62.300 -0.624 0.000 1.018 270 V CB -0.558 30.739 31.823 -0.877 0.000 0.818 270 V HN 0.134 nan 8.190 nan 0.000 0.436 271 A N 1.555 124.309 122.820 -0.111 0.000 2.317 271 A HA 0.911 5.257 4.320 0.044 0.000 0.327 271 A C -2.851 174.743 177.584 0.018 0.000 1.178 271 A CA -1.772 50.260 52.037 -0.009 0.000 0.817 271 A CB 0.629 19.623 19.000 -0.011 0.000 1.189 271 A HN 0.293 nan 8.150 nan 0.000 0.489 272 P HA 0.139 nan 4.420 nan 0.000 0.271 272 P C 0.872 178.155 177.300 -0.028 0.000 1.216 272 P CA 0.022 63.126 63.100 0.005 0.000 0.776 272 P CB 1.214 32.924 31.700 0.017 0.000 0.881 273 S N 1.802 117.465 115.700 -0.062 0.000 2.446 273 S HA 0.113 4.610 4.470 0.044 0.000 0.225 273 S C 1.703 176.262 174.600 -0.069 0.000 1.016 273 S CA 0.947 59.113 58.200 -0.056 0.000 0.943 273 S CB -1.048 62.118 63.200 -0.058 0.000 0.786 273 S HN 0.676 nan 8.310 nan 0.000 0.508 274 G N 1.706 110.434 108.800 -0.120 0.000 2.498 274 G HA2 -0.381 3.606 3.960 0.044 0.000 0.229 274 G HA3 -0.381 3.606 3.960 0.044 0.000 0.229 274 G C 0.946 175.774 174.900 -0.120 0.000 1.156 274 G CA 0.591 45.621 45.100 -0.117 0.000 0.680 274 G HN 0.481 nan 8.290 nan 0.000 0.512 275 E N 1.807 121.952 120.200 -0.092 0.000 2.077 275 E HA -0.054 4.322 4.350 0.044 0.000 0.193 275 E C 2.633 179.174 176.600 -0.099 0.000 0.989 275 E CA 2.227 58.580 56.400 -0.078 0.000 0.800 275 E CB -0.962 28.704 29.700 -0.058 0.000 0.746 275 E HN 0.645 nan 8.360 nan 0.000 0.452 276 G N 0.571 109.298 108.800 -0.121 0.000 2.422 276 G HA2 -0.153 3.834 3.960 0.044 0.000 0.218 276 G HA3 -0.153 3.834 3.960 0.044 0.000 0.218 276 G C 1.707 176.501 174.900 -0.178 0.000 1.140 276 G CA 1.066 46.090 45.100 -0.125 0.000 0.775 276 G HN 0.414 nan 8.290 nan 0.000 0.545 277 A N 0.187 122.824 122.820 -0.306 0.000 1.930 277 A HA 0.148 4.494 4.320 0.044 0.000 0.217 277 A C 2.564 180.072 177.584 -0.126 0.000 1.175 277 A CA 1.536 53.333 52.037 -0.401 0.000 0.627 277 A CB -0.496 18.003 19.000 -0.834 0.000 0.815 277 A HN 0.216 nan 8.150 nan 0.000 0.443 278 V N 0.122 119.973 119.914 -0.104 0.000 2.295 278 V HA -0.288 3.858 4.120 0.044 0.000 0.246 278 V C 2.662 178.718 176.094 -0.063 0.000 1.049 278 V CA 2.324 64.586 62.300 -0.063 0.000 1.024 278 V CB -0.779 31.007 31.823 -0.062 0.000 0.648 278 V HN 0.534 nan 8.190 nan 0.000 0.447 279 R N -1.101 119.358 120.500 -0.068 0.000 2.081 279 R HA -0.189 4.177 4.340 0.044 0.000 0.235 279 R C 2.419 178.688 176.300 -0.051 0.000 1.131 279 R CA 1.670 57.731 56.100 -0.064 0.000 0.960 279 R CB -0.953 29.307 30.300 -0.066 0.000 0.856 279 R HN 0.569 nan 8.270 nan 0.000 0.436 280 C N 0.836 120.117 119.300 -0.031 0.000 2.398 280 C HA -0.129 4.358 4.460 0.044 0.000 0.276 280 C C 2.584 177.590 174.990 0.025 0.000 1.222 280 C CA 1.074 60.098 59.018 0.010 0.000 1.746 280 C CB -0.664 27.129 27.740 0.088 0.000 2.039 280 C HN 0.464 nan 8.230 nan 0.000 0.470 281 M N -0.212 119.410 119.600 0.037 0.000 2.200 281 M HA -0.083 4.423 4.480 0.044 0.000 0.265 281 M C 2.254 178.532 176.300 -0.036 0.000 1.066 281 M CA 1.558 56.873 55.300 0.024 0.000 1.127 281 M CB -0.362 32.256 32.600 0.029 0.000 1.379 281 M HN 0.346 nan 8.290 nan 0.000 0.420 282 K N 0.077 120.438 120.400 -0.065 0.000 2.148 282 K HA -0.097 4.250 4.320 0.044 0.000 0.204 282 K C 1.979 178.562 176.600 -0.029 0.000 1.050 282 K CA 1.143 57.387 56.287 -0.072 0.000 0.942 282 K CB -0.162 32.288 32.500 -0.083 0.000 0.724 282 K HN 0.353 nan 8.250 nan 0.000 0.446 283 M N 0.602 120.177 119.600 -0.041 0.000 2.132 283 M HA -0.138 4.369 4.480 0.044 0.000 0.263 283 M C 2.114 178.423 176.300 0.015 0.000 1.065 283 M CA 1.691 56.963 55.300 -0.046 0.000 1.122 283 M CB -0.091 32.458 32.600 -0.085 0.000 1.365 283 M HN 0.165 nan 8.290 nan 0.000 0.411 284 A N 0.063 122.893 122.820 0.017 0.000 2.015 284 A HA -0.106 4.240 4.320 0.044 0.000 0.219 284 A C 1.857 179.484 177.584 0.071 0.000 1.163 284 A CA 1.316 53.386 52.037 0.056 0.000 0.646 284 A CB -0.609 18.430 19.000 0.065 0.000 0.806 284 A HN 0.644 nan 8.150 nan 0.000 0.448 285 M N -0.881 118.752 119.600 0.055 0.000 2.494 285 M HA 0.081 4.587 4.480 0.044 0.000 0.232 285 M C 0.321 176.665 176.300 0.073 0.000 1.137 285 M CA -0.107 55.222 55.300 0.049 0.000 1.012 285 M CB -0.021 32.579 32.600 -0.000 0.000 1.567 285 M HN 0.449 nan 8.290 nan 0.000 0.486 286 H N -0.024 119.039 119.070 -0.011 0.000 2.929 286 H HA 0.282 4.864 4.556 0.044 0.000 0.317 286 H C 1.166 176.495 175.328 0.002 0.000 1.031 286 H CA 1.478 57.519 56.048 -0.010 0.000 1.466 286 H CB 0.405 30.159 29.762 -0.014 0.000 1.482 286 H HN 0.443 nan 8.280 nan 0.000 0.561 287 G N 3.138 111.701 108.800 -0.394 0.000 2.253 287 G HA2 -0.287 3.700 3.960 0.044 0.000 0.251 287 G HA3 -0.287 3.700 3.960 0.044 0.000 0.251 287 G C 0.079 174.915 174.900 -0.108 0.000 0.998 287 G CA 0.250 45.190 45.100 -0.266 0.000 0.621 287 G HN 0.676 nan 8.290 nan 0.000 0.524 288 V N 2.962 122.844 119.914 -0.054 0.000 2.390 288 V HA 0.299 4.445 4.120 0.044 0.000 0.260 288 V C 1.288 177.375 176.094 -0.012 0.000 1.043 288 V CA 0.831 63.122 62.300 -0.014 0.000 1.047 288 V CB 0.844 32.678 31.823 0.018 0.000 1.066 288 V HN 0.547 nan 8.190 nan 0.000 0.481 289 D N 2.304 122.695 120.400 -0.014 0.000 2.363 289 D HA -0.036 4.631 4.640 0.044 0.000 0.220 289 D C 0.977 177.282 176.300 0.008 0.000 0.994 289 D CA 0.306 54.301 54.000 -0.008 0.000 0.890 289 D CB -0.184 40.607 40.800 -0.015 0.000 0.906 289 D HN 0.614 nan 8.370 nan 0.000 0.530 290 T N -2.128 112.436 114.554 0.017 0.000 2.929 290 T HA 0.563 4.940 4.350 0.044 0.000 0.284 290 T C -2.473 172.254 174.700 0.045 0.000 1.014 290 T CA -1.807 60.309 62.100 0.026 0.000 1.051 290 T CB 2.068 70.950 68.868 0.023 0.000 1.028 290 T HN -0.156 nan 8.240 nan 0.000 0.485 291 P HA 0.400 nan 4.420 nan 0.000 0.278 291 P C -0.650 176.693 177.300 0.072 0.000 1.258 291 P CA -0.773 62.372 63.100 0.076 0.000 0.811 291 P CB 0.626 32.362 31.700 0.060 0.000 1.063 292 I N 2.535 123.164 120.570 0.098 0.000 2.301 292 I HA 0.060 4.256 4.170 0.044 0.000 0.292 292 I C 1.245 177.343 176.117 -0.032 0.000 1.046 292 I CA 0.101 61.429 61.300 0.047 0.000 1.282 292 I CB 0.194 38.244 38.000 0.083 0.000 1.409 292 I HN 0.299 nan 8.210 nan 0.000 0.484 293 D N 4.901 125.303 120.400 0.003 0.000 2.149 293 D HA -0.125 4.541 4.640 0.044 0.000 0.201 293 D C 0.124 176.456 176.300 0.053 0.000 0.972 293 D CA 1.690 55.700 54.000 0.016 0.000 0.835 293 D CB 0.313 41.137 40.800 0.039 0.000 0.966 293 D HN 0.528 nan 8.370 nan 0.000 0.476 294 Y N 0.124 120.371 120.300 -0.088 0.000 2.470 294 Y HA 0.463 5.039 4.550 0.044 0.000 0.341 294 Y C -1.907 173.938 175.900 -0.091 0.000 1.021 294 Y CA -1.162 56.878 58.100 -0.100 0.000 1.025 294 Y CB 1.373 39.776 38.460 -0.094 0.000 1.266 294 Y HN -0.227 nan 8.280 nan 0.000 0.448 295 L N 7.224 127.861 121.223 -0.976 0.000 2.319 295 L HA 0.475 4.841 4.340 0.044 0.000 0.281 295 L C -0.981 175.248 176.870 -1.068 0.000 1.005 295 L CA -0.528 53.831 54.840 -0.802 0.000 0.828 295 L CB 0.792 42.610 42.059 -0.402 0.000 1.227 295 L HN 0.801 nan 8.230 nan 0.000 0.415 296 N N 3.766 121.970 118.700 -0.826 0.000 2.439 296 N HA 0.085 4.851 4.740 0.044 0.000 0.243 296 N C -0.351 175.033 175.510 -0.209 0.000 1.088 296 N CA -0.163 52.669 53.050 -0.364 0.000 0.940 296 N CB 0.922 39.357 38.487 -0.087 0.000 1.180 296 N HN 0.716 nan 8.380 nan 0.000 0.505 297 S N 2.374 118.003 115.700 -0.119 0.000 2.603 297 S HA 0.046 4.542 4.470 0.044 0.000 0.268 297 S C 1.290 175.813 174.600 -0.128 0.000 1.317 297 S CA -0.478 57.679 58.200 -0.072 0.000 1.012 297 S CB 1.661 64.924 63.200 0.105 0.000 0.926 297 S HN 0.606 nan 8.310 nan 0.000 0.539 298 E N 2.476 122.551 120.200 -0.209 0.000 2.038 298 E HA -0.033 4.343 4.350 0.044 0.000 0.195 298 E C 1.395 177.892 176.600 -0.173 0.000 1.000 298 E CA 1.676 57.910 56.400 -0.276 0.000 0.803 298 E CB -1.381 28.133 29.700 -0.311 0.000 0.750 298 E HN 1.321 nan 8.360 nan 0.000 0.448 299 G N 0.593 109.345 108.800 -0.080 0.000 2.216 299 G HA2 -0.300 3.686 3.960 0.044 0.000 0.263 299 G HA3 -0.300 3.686 3.960 0.044 0.000 0.263 299 G C 0.597 175.381 174.900 -0.193 0.000 0.837 299 G CA 0.824 45.810 45.100 -0.189 0.000 1.227 299 G HN 0.368 nan 8.290 nan 0.000 0.407 300 T N -0.417 114.079 114.554 -0.097 0.000 3.007 300 T HA 0.141 4.517 4.350 0.044 0.000 0.270 300 T C 1.540 176.275 174.700 0.057 0.000 1.107 300 T CA 1.410 63.492 62.100 -0.029 0.000 1.118 300 T CB 0.023 68.949 68.868 0.097 0.000 0.889 300 T HN 1.724 nan 8.240 nan 0.000 0.506 301 S N 1.310 116.995 115.700 -0.025 0.000 3.990 301 S HA -0.127 4.369 4.470 0.044 0.000 0.346 301 S C 0.128 174.778 174.600 0.085 0.000 1.030 301 S CA 0.463 58.653 58.200 -0.017 0.000 1.011 301 S CB -1.832 61.367 63.200 -0.001 0.000 0.863 301 S HN 0.879 nan 8.310 nan 0.000 0.485 302 T N -0.917 113.701 114.554 0.106 0.000 2.887 302 T HA 0.698 5.075 4.350 0.044 0.000 0.288 302 T C -1.743 173.024 174.700 0.111 0.000 1.021 302 T CA -1.734 60.456 62.100 0.150 0.000 1.000 302 T CB 1.867 70.872 68.868 0.228 0.000 1.034 302 T HN -0.075 nan 8.240 nan 0.000 0.467 303 P HA -0.132 nan 4.420 nan 0.000 0.214 303 P C 1.602 178.955 177.300 0.088 0.000 1.163 303 P CA 0.706 63.856 63.100 0.082 0.000 0.889 303 P CB 0.005 31.747 31.700 0.071 0.000 0.790 304 V N -0.555 119.418 119.914 0.098 0.000 2.331 304 V HA -0.052 4.095 4.120 0.044 0.000 0.242 304 V C 2.606 178.768 176.094 0.113 0.000 1.034 304 V CA 2.350 64.706 62.300 0.094 0.000 1.027 304 V CB -1.895 29.978 31.823 0.084 0.000 0.667 304 V HN 0.143 nan 8.190 nan 0.000 0.457 305 G N -0.140 108.745 108.800 0.142 0.000 2.422 305 G HA2 -0.250 3.736 3.960 0.044 0.000 0.218 305 G HA3 -0.250 3.736 3.960 0.044 0.000 0.218 305 G C 1.179 176.184 174.900 0.175 0.000 1.146 305 G CA 1.100 46.301 45.100 0.169 0.000 0.769 305 G HN 0.496 nan 8.290 nan 0.000 0.547 306 D N 0.123 120.613 120.400 0.151 0.000 2.144 306 D HA -0.069 4.597 4.640 0.044 0.000 0.200 306 D C 2.776 179.221 176.300 0.243 0.000 0.978 306 D CA 0.601 54.712 54.000 0.185 0.000 0.833 306 D CB -0.333 40.532 40.800 0.107 0.000 0.961 306 D HN 0.226 nan 8.370 nan 0.000 0.470 307 V N 1.348 121.364 119.914 0.170 0.000 2.261 307 V HA -0.205 3.941 4.120 0.044 0.000 0.246 307 V C 2.383 178.548 176.094 0.118 0.000 1.047 307 V CA 1.385 63.765 62.300 0.133 0.000 1.015 307 V CB -0.355 31.524 31.823 0.094 0.000 0.642 307 V HN 0.125 nan 8.190 nan 0.000 0.446 308 K N 0.174 120.639 120.400 0.109 0.000 2.063 308 K HA -0.245 4.101 4.320 0.044 0.000 0.208 308 K C 2.156 178.820 176.600 0.107 0.000 1.048 308 K CA 1.925 58.261 56.287 0.082 0.000 0.928 308 K CB -0.368 32.168 32.500 0.060 0.000 0.713 308 K HN 0.673 nan 8.250 nan 0.000 0.442 309 E N 1.018 121.328 120.200 0.183 0.000 2.077 309 E HA -0.129 4.247 4.350 0.044 0.000 0.193 309 E C 2.113 178.828 176.600 0.193 0.000 0.989 309 E CA 0.675 57.226 56.400 0.252 0.000 0.800 309 E CB -0.002 29.915 29.700 0.361 0.000 0.746 309 E HN 0.173 nan 8.360 nan 0.000 0.452 310 L N 0.317 121.639 121.223 0.165 0.000 2.083 310 L HA -0.140 4.226 4.340 0.044 0.000 0.209 310 L C 2.664 179.577 176.870 0.071 0.000 1.083 310 L CA 0.941 55.833 54.840 0.086 0.000 0.752 310 L CB -0.564 41.521 42.059 0.043 0.000 0.899 310 L HN 0.271 nan 8.230 nan 0.000 0.433 311 A N 0.248 123.112 122.820 0.072 0.000 1.858 311 A HA -0.191 4.155 4.320 0.044 0.000 0.216 311 A C 2.561 180.176 177.584 0.052 0.000 1.190 311 A CA 1.790 53.857 52.037 0.051 0.000 0.617 311 A CB -0.740 18.284 19.000 0.039 0.000 0.827 311 A HN 0.394 nan 8.150 nan 0.000 0.443 312 A N -0.048 122.807 122.820 0.058 0.000 1.908 312 A HA -0.145 4.201 4.320 0.044 0.000 0.218 312 A C 2.134 179.768 177.584 0.085 0.000 1.181 312 A CA 1.687 53.753 52.037 0.048 0.000 0.627 312 A CB -0.690 18.336 19.000 0.043 0.000 0.818 312 A HN 0.525 nan 8.150 nan 0.000 0.445 313 I N -1.532 119.124 120.570 0.143 0.000 2.226 313 I HA -0.240 3.957 4.170 0.044 0.000 0.245 313 I C 2.709 178.967 176.117 0.236 0.000 1.100 313 I CA 1.435 62.877 61.300 0.236 0.000 1.374 313 I CB -0.282 37.840 38.000 0.204 0.000 1.057 313 I HN 0.193 nan 8.210 nan 0.000 0.413 314 R N 0.968 121.546 120.500 0.130 0.000 2.091 314 R HA -0.222 4.144 4.340 0.044 0.000 0.238 314 R C 2.138 178.483 176.300 0.075 0.000 1.136 314 R CA 1.556 57.714 56.100 0.096 0.000 0.959 314 R CB -0.412 29.921 30.300 0.054 0.000 0.856 314 R HN 0.246 nan 8.270 nan 0.000 0.437 315 E N -0.654 119.571 120.200 0.041 0.000 2.072 315 E HA -0.072 4.304 4.350 0.044 0.000 0.191 315 E C 1.793 178.367 176.600 -0.045 0.000 0.985 315 E CA 1.213 57.612 56.400 -0.000 0.000 0.801 315 E CB -0.109 29.584 29.700 -0.012 0.000 0.750 315 E HN 0.111 nan 8.360 nan 0.000 0.452 316 V N -0.195 119.668 119.914 -0.086 0.000 2.307 316 V HA -0.177 3.969 4.120 0.044 0.000 0.245 316 V C 1.788 177.622 176.094 -0.432 0.000 1.045 316 V CA 1.858 63.973 62.300 -0.309 0.000 1.024 316 V CB -0.461 31.065 31.823 -0.495 0.000 0.651 316 V HN 0.252 nan 8.190 nan 0.000 0.449 317 F N -0.533 119.418 119.950 0.003 0.000 2.656 317 F HA 0.483 5.036 4.527 0.043 0.000 0.291 317 F C 1.855 177.655 175.800 -0.000 0.000 1.122 317 F CA 0.702 58.702 58.000 0.000 0.000 1.427 317 F CB -0.307 38.690 39.000 -0.004 0.000 1.125 317 F HN 0.274 nan 8.300 nan 0.000 0.583 318 G N 1.550 110.438 108.800 0.146 0.000 2.574 318 G HA2 -0.447 3.539 3.960 0.044 0.000 0.301 318 G HA3 -0.447 3.539 3.960 0.044 0.000 0.301 318 G C 0.993 175.947 174.900 0.089 0.000 1.166 318 G CA 0.672 45.824 45.100 0.086 0.000 0.971 318 G HN 0.394 nan 8.290 nan 0.000 0.542 319 D N 1.224 121.667 120.400 0.071 0.000 2.350 319 D HA 0.051 4.717 4.640 0.044 0.000 0.213 319 D C 1.288 177.622 176.300 0.057 0.000 1.031 319 D CA 0.645 54.676 54.000 0.052 0.000 0.861 319 D CB -0.076 40.745 40.800 0.035 0.000 0.926 319 D HN 0.505 nan 8.370 nan 0.000 0.520 320 K N 1.290 121.747 120.400 0.095 0.000 3.165 320 K HA 0.093 4.439 4.320 0.044 0.000 0.259 320 K C 0.075 176.707 176.600 0.053 0.000 1.282 320 K CA -0.227 56.112 56.287 0.087 0.000 1.259 320 K CB 0.321 32.899 32.500 0.131 0.000 1.546 320 K HN -0.064 nan 8.250 nan 0.000 0.384 321 S N 3.039 118.736 115.700 -0.006 0.000 2.481 321 S HA 0.104 4.601 4.470 0.044 0.000 0.282 321 S C -1.596 172.869 174.600 -0.225 0.000 1.243 321 S CA -1.347 56.776 58.200 -0.129 0.000 1.078 321 S CB 0.246 63.403 63.200 -0.072 0.000 0.916 321 S HN 0.264 nan 8.310 nan 0.000 0.495 322 P HA 0.332 nan 4.420 nan 0.000 0.277 322 P C -0.675 176.503 177.300 -0.204 0.000 1.271 322 P CA -0.660 62.243 63.100 -0.329 0.000 0.795 322 P CB 0.491 31.881 31.700 -0.515 0.000 1.101 323 A N 0.670 123.438 122.820 -0.087 0.000 2.462 323 A HA 0.447 4.793 4.320 0.044 0.000 0.243 323 A C 0.270 177.876 177.584 0.037 0.000 1.076 323 A CA 0.021 52.069 52.037 0.019 0.000 0.773 323 A CB -0.795 18.271 19.000 0.110 0.000 1.010 323 A HN 0.452 nan 8.150 nan 0.000 0.493 324 I N 1.534 122.133 120.570 0.048 0.000 2.619 324 I HA 0.506 4.702 4.170 0.044 0.000 0.292 324 I C -0.055 176.159 176.117 0.161 0.000 1.100 324 I CA -0.247 61.064 61.300 0.017 0.000 1.043 324 I CB 2.583 40.520 38.000 -0.104 0.000 1.239 324 I HN 0.756 nan 8.210 nan 0.000 0.420 325 S N 3.656 119.521 115.700 0.276 0.000 2.556 325 S HA 0.883 5.379 4.470 0.044 0.000 0.271 325 S C -1.043 173.704 174.600 0.245 0.000 1.135 325 S CA -0.813 57.554 58.200 0.279 0.000 0.858 325 S CB 2.152 65.505 63.200 0.255 0.000 1.114 325 S HN 0.816 nan 8.310 nan 0.000 0.468 326 A N 1.890 124.833 122.820 0.205 0.000 2.394 326 A HA 0.586 4.932 4.320 0.044 0.000 0.333 326 A C 1.155 178.761 177.584 0.036 0.000 1.397 326 A CA -0.195 51.897 52.037 0.091 0.000 0.884 326 A CB -0.213 18.771 19.000 -0.026 0.000 1.147 326 A HN 1.362 nan 8.150 nan 0.000 0.505 327 T N 0.031 114.617 114.554 0.052 0.000 2.897 327 T HA -0.168 4.208 4.350 0.044 0.000 0.271 327 T C 1.434 176.116 174.700 -0.031 0.000 1.084 327 T CA 1.564 63.665 62.100 0.002 0.000 1.123 327 T CB -0.354 68.540 68.868 0.043 0.000 0.865 327 T HN 0.620 nan 8.240 nan 0.000 0.496 328 K N 1.144 121.519 120.400 -0.041 0.000 2.209 328 K HA 0.111 4.457 4.320 0.044 0.000 0.204 328 K C 2.683 179.252 176.600 -0.052 0.000 1.048 328 K CA 0.980 57.225 56.287 -0.069 0.000 0.940 328 K CB -0.422 31.990 32.500 -0.147 0.000 0.729 328 K HN 0.510 nan 8.250 nan 0.000 0.451 329 A N 1.682 124.466 122.820 -0.059 0.000 1.972 329 A HA -0.179 4.167 4.320 0.044 0.000 0.219 329 A C 2.058 179.620 177.584 -0.036 0.000 1.169 329 A CA 1.742 53.748 52.037 -0.052 0.000 0.635 329 A CB -0.461 18.510 19.000 -0.048 0.000 0.810 329 A HN 0.446 nan 8.150 nan 0.000 0.446 330 M N -2.313 117.261 119.600 -0.043 0.000 2.514 330 M HA 0.110 4.617 4.480 0.044 0.000 0.258 330 M C 1.643 177.920 176.300 -0.039 0.000 1.159 330 M CA 1.451 56.725 55.300 -0.043 0.000 1.116 330 M CB -0.322 32.241 32.600 -0.062 0.000 1.333 330 M HN 0.257 nan 8.290 nan 0.000 0.487 331 T N -2.001 112.530 114.554 -0.039 0.000 3.040 331 T HA 0.563 4.939 4.350 0.044 0.000 0.252 331 T C 1.131 175.847 174.700 0.026 0.000 1.064 331 T CA 0.584 62.677 62.100 -0.012 0.000 1.110 331 T CB -0.052 68.829 68.868 0.021 0.000 0.921 331 T HN 0.772 nan 8.240 nan 0.000 0.480 332 G N 0.971 109.791 108.800 0.034 0.000 2.660 332 G HA2 -0.048 3.938 3.960 0.044 0.000 0.247 332 G HA3 -0.048 3.938 3.960 0.044 0.000 0.247 332 G C -1.065 173.876 174.900 0.068 0.000 1.328 332 G CA -0.337 44.816 45.100 0.089 0.000 0.884 332 G HN 0.789 nan 8.290 nan 0.000 0.531 333 H N 0.845 119.928 119.070 0.022 0.000 2.638 333 H HA 0.618 5.205 4.556 0.052 0.000 0.303 333 H C 1.471 176.718 175.328 -0.134 0.000 1.034 333 H CA 0.039 56.006 56.048 -0.135 0.000 1.225 333 H CB 0.885 30.395 29.762 -0.419 0.000 1.394 333 H HN 0.801 nan 8.280 nan 0.000 0.477 334 S N 4.963 120.775 115.700 0.187 0.000 2.710 334 S HA 0.107 4.603 4.470 0.044 0.000 0.224 334 S C 1.448 176.074 174.600 0.042 0.000 0.948 334 S CA 0.011 58.254 58.200 0.072 0.000 0.949 334 S CB -0.466 62.743 63.200 0.014 0.000 0.778 334 S HN 0.712 nan 8.310 nan 0.000 0.498 335 L N -0.023 121.231 121.223 0.052 0.000 4.438 335 L HA -0.361 4.006 4.340 0.044 0.000 0.053 335 L C 2.267 179.117 176.870 -0.033 0.000 3.682 335 L CA 1.595 56.314 54.840 -0.200 0.000 1.233 335 L CB -2.139 39.761 42.059 -0.265 0.000 3.182 335 L HN 0.453 nan 8.230 nan 0.000 0.885 336 G N -1.153 107.632 108.800 -0.026 0.000 2.443 336 G HA2 0.096 4.082 3.960 0.044 0.000 0.219 336 G HA3 0.096 4.082 3.960 0.044 0.000 0.219 336 G C 1.275 176.178 174.900 0.005 0.000 1.131 336 G CA 1.170 46.274 45.100 0.007 0.000 0.775 336 G HN 0.824 nan 8.290 nan 0.000 0.547 337 A N 0.335 123.157 122.820 0.003 0.000 2.275 337 A HA 0.661 5.007 4.320 0.044 0.000 0.212 337 A C 2.492 180.037 177.584 -0.065 0.000 1.201 337 A CA 1.236 53.262 52.037 -0.018 0.000 0.843 337 A CB -0.182 18.819 19.000 0.002 0.000 0.873 337 A HN 0.492 nan 8.150 nan 0.000 0.492 338 A N 0.116 122.904 122.820 -0.053 0.000 1.902 338 A HA 0.107 4.453 4.320 0.044 0.000 0.217 338 A C 2.341 179.822 177.584 -0.172 0.000 1.181 338 A CA 1.850 53.818 52.037 -0.114 0.000 0.623 338 A CB -1.291 17.645 19.000 -0.106 0.000 0.818 338 A HN 0.676 nan 8.150 nan 0.000 0.443 339 G N -0.829 107.888 108.800 -0.137 0.000 2.446 339 G HA2 -0.186 3.800 3.960 0.044 0.000 0.217 339 G HA3 -0.186 3.800 3.960 0.044 0.000 0.217 339 G C 1.647 176.439 174.900 -0.180 0.000 1.168 339 G CA 1.385 46.390 45.100 -0.158 0.000 0.771 339 G HN 0.641 nan 8.290 nan 0.000 0.551 340 V N -0.038 119.777 119.914 -0.165 0.000 2.591 340 V HA -0.060 4.086 4.120 0.044 0.000 0.249 340 V C 2.637 178.571 176.094 -0.267 0.000 1.053 340 V CA 2.288 64.481 62.300 -0.179 0.000 1.068 340 V CB -0.142 31.604 31.823 -0.129 0.000 0.689 340 V HN 0.502 nan 8.190 nan 0.000 0.462 341 Q N -0.493 119.107 119.800 -0.333 0.000 2.123 341 Q HA -0.186 4.180 4.340 0.044 0.000 0.199 341 Q C 2.101 177.461 176.000 -1.067 0.000 0.966 341 Q CA 1.860 57.306 55.803 -0.594 0.000 0.845 341 Q CB -0.027 28.424 28.738 -0.477 0.000 0.907 341 Q HN 0.699 nan 8.270 nan 0.000 0.439 342 E N 0.173 119.973 120.200 -0.667 0.000 2.285 342 E HA -0.046 4.330 4.350 0.044 0.000 0.194 342 E C 1.722 178.157 176.600 -0.275 0.000 0.997 342 E CA 0.577 56.691 56.400 -0.478 0.000 0.845 342 E CB 0.120 29.694 29.700 -0.211 0.000 0.782 342 E HN 0.303 nan 8.360 nan 0.000 0.491 343 A N 0.727 123.388 122.820 -0.265 0.000 1.929 343 A HA -0.090 4.256 4.320 0.044 0.000 0.216 343 A C 2.066 179.546 177.584 -0.173 0.000 1.176 343 A CA 0.717 52.650 52.037 -0.172 0.000 0.628 343 A CB -0.298 18.605 19.000 -0.162 0.000 0.816 343 A HN 0.126 nan 8.150 nan 0.000 0.444 344 I N -1.358 119.056 120.570 -0.260 0.000 2.202 344 I HA -0.238 3.958 4.170 0.044 0.000 0.242 344 I C 2.317 178.393 176.117 -0.068 0.000 1.091 344 I CA 1.134 62.306 61.300 -0.213 0.000 1.368 344 I CB -0.433 37.423 38.000 -0.240 0.000 1.058 344 I HN 0.351 nan 8.210 nan 0.000 0.410 345 Y N 1.065 121.330 120.300 -0.057 0.000 2.114 345 Y HA -0.255 4.321 4.550 0.044 0.000 0.282 345 Y C 2.984 178.854 175.900 -0.050 0.000 1.165 345 Y CA 1.034 59.111 58.100 -0.037 0.000 1.148 345 Y CB -1.554 36.890 38.460 -0.027 0.000 0.972 345 Y HN 0.130 nan 8.280 nan 0.000 0.504 346 S N 0.235 116.011 115.700 0.126 0.000 2.370 346 S HA -0.184 4.312 4.470 0.044 0.000 0.226 346 S C 2.222 176.839 174.600 0.028 0.000 1.033 346 S CA 1.418 59.681 58.200 0.104 0.000 1.011 346 S CB -0.733 62.513 63.200 0.076 0.000 0.852 346 S HN 0.360 nan 8.310 nan 0.000 0.457 347 L N 0.762 121.976 121.223 -0.014 0.000 2.056 347 L HA -0.056 4.310 4.340 0.044 0.000 0.207 347 L C 2.228 179.109 176.870 0.017 0.000 1.078 347 L CA 0.983 55.800 54.840 -0.039 0.000 0.749 347 L CB -0.493 41.460 42.059 -0.175 0.000 0.901 347 L HN 0.282 nan 8.230 nan 0.000 0.433 348 L N -1.151 120.107 121.223 0.058 0.000 2.141 348 L HA -0.191 4.175 4.340 0.044 0.000 0.209 348 L C 2.553 179.558 176.870 0.225 0.000 1.094 348 L CA 1.122 56.109 54.840 0.246 0.000 0.763 348 L CB -0.261 41.968 42.059 0.283 0.000 0.908 348 L HN 0.314 nan 8.230 nan 0.000 0.437 349 M N -1.049 118.489 119.600 -0.103 0.000 2.254 349 M HA -0.173 4.333 4.480 0.044 0.000 0.265 349 M C 2.172 178.360 176.300 -0.186 0.000 1.066 349 M CA 1.369 56.362 55.300 -0.511 0.000 1.123 349 M CB -0.110 32.056 32.600 -0.723 0.000 1.388 349 M HN 0.219 nan 8.290 nan 0.000 0.425 350 L N 0.296 121.487 121.223 -0.052 0.000 2.131 350 L HA -0.080 4.286 4.340 0.044 0.000 0.206 350 L C 2.182 179.069 176.870 0.028 0.000 1.087 350 L CA 1.825 56.666 54.840 0.001 0.000 0.767 350 L CB -0.448 41.628 42.059 0.027 0.000 0.917 350 L HN 0.143 nan 8.230 nan 0.000 0.441 351 E N -0.932 119.293 120.200 0.041 0.000 2.072 351 E HA -0.193 4.183 4.350 0.044 0.000 0.191 351 E C 1.764 178.234 176.600 -0.216 0.000 0.985 351 E CA 1.599 57.967 56.400 -0.053 0.000 0.801 351 E CB -0.139 29.556 29.700 -0.009 0.000 0.750 351 E HN 0.631 nan 8.360 nan 0.000 0.452 352 H N -1.383 117.812 119.070 0.208 0.000 2.551 352 H HA 0.299 4.881 4.556 0.043 0.000 0.271 352 H C 0.636 176.114 175.328 0.250 0.000 0.984 352 H CA 0.556 56.745 56.048 0.234 0.000 1.164 352 H CB 0.654 30.591 29.762 0.291 0.000 1.437 352 H HN 0.285 nan 8.280 nan 0.000 0.550 353 G N 1.803 110.749 108.800 0.243 0.000 2.298 353 G HA2 -0.247 3.740 3.960 0.044 0.000 0.287 353 G HA3 -0.247 3.740 3.960 0.044 0.000 0.287 353 G C -0.176 174.874 174.900 0.250 0.000 1.075 353 G CA 0.606 45.810 45.100 0.173 0.000 0.960 353 G HN 0.522 nan 8.290 nan 0.000 0.502 354 F N -2.008 117.930 119.950 -0.018 0.000 2.711 354 F HA 0.833 5.386 4.527 0.044 0.000 0.313 354 F C -0.879 174.824 175.800 -0.161 0.000 1.141 354 F CA -2.238 55.723 58.000 -0.065 0.000 0.941 354 F CB 1.220 40.195 39.000 -0.041 0.000 1.349 354 F HN 0.016 nan 8.300 nan 0.000 0.464 355 I N 2.784 123.210 120.570 -0.240 0.000 2.411 355 I HA 0.558 4.754 4.170 0.044 0.000 0.284 355 I C 0.182 176.148 176.117 -0.252 0.000 1.012 355 I CA -0.939 60.050 61.300 -0.519 0.000 1.119 355 I CB 1.428 39.200 38.000 -0.381 0.000 1.261 355 I HN 0.974 nan 8.210 nan 0.000 0.448 356 A N 9.397 131.994 122.820 -0.372 0.000 2.507 356 A HA 0.366 4.712 4.320 0.044 0.000 0.235 356 A C -2.337 175.222 177.584 -0.041 0.000 1.070 356 A CA -0.641 51.376 52.037 -0.034 0.000 0.768 356 A CB -0.426 18.533 19.000 -0.069 0.000 1.011 356 A HN 0.426 nan 8.150 nan 0.000 0.502 357 P HA 0.178 nan 4.420 nan 0.000 0.282 357 P C -0.518 176.803 177.300 0.035 0.000 1.249 357 P CA -0.329 62.785 63.100 0.024 0.000 0.806 357 P CB 1.404 33.118 31.700 0.023 0.000 0.984 358 S N 3.035 118.773 115.700 0.064 0.000 2.409 358 S HA 0.347 4.844 4.470 0.044 0.000 0.308 358 S C 0.654 175.290 174.600 0.060 0.000 1.080 358 S CA -0.801 57.452 58.200 0.089 0.000 1.081 358 S CB -1.384 61.917 63.200 0.169 0.000 1.009 358 S HN 0.356 nan 8.310 nan 0.000 0.502 359 I N 2.171 122.757 120.570 0.027 0.000 3.110 359 I HA 0.472 4.668 4.170 0.044 0.000 0.314 359 I C 0.585 176.706 176.117 0.007 0.000 1.020 359 I CA -0.499 60.809 61.300 0.014 0.000 1.169 359 I CB 0.306 38.304 38.000 -0.003 0.000 1.437 359 I HN 0.808 nan 8.210 nan 0.000 0.595 360 N N 0.370 119.071 118.700 0.001 0.000 2.828 360 N HA -0.165 4.602 4.740 0.044 0.000 0.248 360 N C -0.483 175.031 175.510 0.006 0.000 1.044 360 N CA 0.481 53.523 53.050 -0.013 0.000 0.851 360 N CB -1.178 37.279 38.487 -0.050 0.000 1.136 360 N HN 0.510 nan 8.380 nan 0.000 0.572 361 I N 1.522 122.113 120.570 0.036 0.000 2.243 361 I HA 0.023 4.219 4.170 0.044 0.000 0.297 361 I C 1.162 177.313 176.117 0.057 0.000 1.161 361 I CA 0.294 61.632 61.300 0.063 0.000 1.298 361 I CB 0.380 38.435 38.000 0.092 0.000 1.475 361 I HN 0.150 nan 8.210 nan 0.000 0.561 362 E N 3.537 123.771 120.200 0.057 0.000 2.371 362 E HA -0.004 4.372 4.350 0.044 0.000 0.194 362 E C 0.448 177.091 176.600 0.072 0.000 1.012 362 E CA 0.524 56.956 56.400 0.053 0.000 0.860 362 E CB 0.442 30.165 29.700 0.039 0.000 0.811 362 E HN 0.514 nan 8.360 nan 0.000 0.502 363 E N 0.958 121.220 120.200 0.103 0.000 2.466 363 E HA 0.092 4.469 4.350 0.044 0.000 0.308 363 E C -1.525 175.143 176.600 0.113 0.000 0.933 363 E CA -0.521 55.947 56.400 0.114 0.000 0.800 363 E CB 0.858 30.657 29.700 0.163 0.000 1.434 363 E HN -0.059 nan 8.360 nan 0.000 0.389 364 L N 4.182 125.458 121.223 0.088 0.000 2.534 364 L HA 0.108 4.474 4.340 0.044 0.000 0.271 364 L C 0.150 177.068 176.870 0.079 0.000 1.178 364 L CA 0.603 55.494 54.840 0.086 0.000 0.907 364 L CB 0.411 42.504 42.059 0.057 0.000 1.164 364 L HN 0.541 nan 8.230 nan 0.000 0.482 365 D N 3.465 123.923 120.400 0.096 0.000 2.506 365 D HA -0.114 4.552 4.640 0.044 0.000 0.234 365 D C 0.987 177.319 176.300 0.053 0.000 1.143 365 D CA 0.389 54.435 54.000 0.076 0.000 0.871 365 D CB 0.803 41.664 40.800 0.103 0.000 1.190 365 D HN 0.758 nan 8.370 nan 0.000 0.459 366 E N 1.551 121.775 120.200 0.040 0.000 2.118 366 E HA -0.235 4.141 4.350 0.044 0.000 0.195 366 E C 1.366 177.981 176.600 0.025 0.000 0.992 366 E CA 0.883 57.301 56.400 0.029 0.000 0.804 366 E CB 0.232 29.947 29.700 0.025 0.000 0.741 366 E HN 0.474 nan 8.360 nan 0.000 0.458 367 Q N -0.736 119.084 119.800 0.033 0.000 2.297 367 Q HA -0.132 4.235 4.340 0.044 0.000 0.208 367 Q C 1.534 177.540 176.000 0.010 0.000 0.981 367 Q CA 1.254 57.075 55.803 0.030 0.000 0.876 367 Q CB -0.013 28.756 28.738 0.052 0.000 0.921 367 Q HN 0.284 nan 8.270 nan 0.000 0.446 368 A N -0.246 122.571 122.820 -0.004 0.000 2.387 368 A HA 0.419 4.765 4.320 0.044 0.000 0.234 368 A C 2.047 179.608 177.584 -0.039 0.000 1.253 368 A CA 0.723 52.727 52.037 -0.055 0.000 0.894 368 A CB -0.081 18.850 19.000 -0.116 0.000 0.963 368 A HN 0.245 nan 8.150 nan 0.000 0.508 369 A N 0.280 123.093 122.820 -0.011 0.000 1.929 369 A HA -0.019 4.328 4.320 0.044 0.000 0.221 369 A C 1.680 179.256 177.584 -0.012 0.000 1.211 369 A CA 1.769 53.803 52.037 -0.005 0.000 0.657 369 A CB -0.852 18.150 19.000 0.004 0.000 0.827 369 A HN 1.070 nan 8.150 nan 0.000 0.462 370 G N -0.590 108.201 108.800 -0.015 0.000 3.818 370 G HA2 0.534 4.520 3.960 0.044 0.000 0.338 370 G HA3 0.534 4.520 3.960 0.044 0.000 0.338 370 G C -0.700 174.183 174.900 -0.028 0.000 1.318 370 G CA -0.293 44.798 45.100 -0.015 0.000 1.242 370 G HN 0.269 nan 8.290 nan 0.000 0.493 371 L N 0.416 121.612 121.223 -0.046 0.000 2.540 371 L HA 0.368 4.734 4.340 0.044 0.000 0.256 371 L C -0.848 175.980 176.870 -0.070 0.000 1.001 371 L CA -1.239 53.559 54.840 -0.070 0.000 0.843 371 L CB 2.610 44.600 42.059 -0.114 0.000 1.436 371 L HN 0.242 nan 8.230 nan 0.000 0.410 372 N N 2.304 120.958 118.700 -0.076 0.000 3.322 372 N HA 0.246 5.012 4.740 0.044 0.000 0.290 372 N C -0.907 174.570 175.510 -0.054 0.000 1.297 372 N CA -0.288 52.728 53.050 -0.056 0.000 1.167 372 N CB 0.057 38.513 38.487 -0.052 0.000 1.434 372 N HN 0.331 nan 8.380 nan 0.000 0.526 373 I N 2.420 122.952 120.570 -0.062 0.000 2.363 373 I HA 0.121 4.318 4.170 0.044 0.000 0.292 373 I C 0.127 176.248 176.117 0.007 0.000 1.075 373 I CA -0.564 60.708 61.300 -0.047 0.000 1.333 373 I CB 0.634 38.581 38.000 -0.088 0.000 1.415 373 I HN -0.002 nan 8.210 nan 0.000 0.502 374 V N 7.265 127.201 119.914 0.038 0.000 2.455 374 V HA 0.127 4.273 4.120 0.044 0.000 0.273 374 V C 1.344 177.466 176.094 0.048 0.000 1.045 374 V CA 0.022 62.345 62.300 0.037 0.000 0.976 374 V CB 0.966 32.809 31.823 0.034 0.000 0.993 374 V HN 0.910 nan 8.190 nan 0.000 0.475 375 T N 0.549 115.124 114.554 0.036 0.000 3.044 375 T HA 0.234 4.610 4.350 0.044 0.000 0.260 375 T C 0.261 174.977 174.700 0.027 0.000 1.019 375 T CA -0.123 62.001 62.100 0.039 0.000 0.921 375 T CB -0.000 68.891 68.868 0.040 0.000 1.053 375 T HN 0.781 nan 8.240 nan 0.000 0.533 376 E N 0.922 121.135 120.200 0.022 0.000 2.272 376 E HA 0.444 4.820 4.350 0.044 0.000 0.269 376 E C -1.317 175.296 176.600 0.022 0.000 0.877 376 E CA -0.970 55.440 56.400 0.017 0.000 0.755 376 E CB 1.217 30.924 29.700 0.012 0.000 1.192 376 E HN -0.095 nan 8.360 nan 0.000 0.422 377 T N 3.097 117.668 114.554 0.028 0.000 2.750 377 T HA 0.025 4.401 4.350 0.044 0.000 0.277 377 T C -0.377 174.354 174.700 0.052 0.000 0.996 377 T CA 0.554 62.690 62.100 0.060 0.000 1.195 377 T CB -0.112 68.780 68.868 0.039 0.000 0.963 377 T HN 0.467 nan 8.240 nan 0.000 0.516 378 T N 4.474 119.067 114.554 0.066 0.000 2.809 378 T HA 0.261 4.637 4.350 0.044 0.000 0.284 378 T C -0.245 174.500 174.700 0.075 0.000 0.992 378 T CA -1.009 61.118 62.100 0.045 0.000 0.957 378 T CB 1.087 69.964 68.868 0.015 0.000 0.942 378 T HN 0.429 nan 8.240 nan 0.000 0.439 379 D N 2.557 122.998 120.400 0.069 0.000 2.382 379 D HA 0.525 5.191 4.640 0.044 0.000 0.245 379 D C 0.449 176.783 176.300 0.056 0.000 1.120 379 D CA 0.041 54.095 54.000 0.089 0.000 0.890 379 D CB 0.991 41.825 40.800 0.056 0.000 1.201 379 D HN 0.405 nan 8.370 nan 0.000 0.433 380 R N 0.663 121.198 120.500 0.058 0.000 2.725 380 R HA 0.116 4.483 4.340 0.044 0.000 0.254 380 R C -1.752 174.566 176.300 0.031 0.000 1.076 380 R CA -0.502 55.615 56.100 0.029 0.000 0.940 380 R CB 0.861 31.165 30.300 0.007 0.000 1.260 380 R HN 0.002 nan 8.270 nan 0.000 0.466 381 E N 4.450 124.665 120.200 0.025 0.000 1.941 381 E HA 0.226 4.602 4.350 0.044 0.000 0.275 381 E C -0.305 176.306 176.600 0.018 0.000 1.113 381 E CA -0.140 56.275 56.400 0.024 0.000 0.878 381 E CB 0.195 29.908 29.700 0.022 0.000 1.070 381 E HN 0.438 nan 8.360 nan 0.000 0.399 382 L N 1.097 122.329 121.223 0.014 0.000 2.439 382 L HA 0.333 4.700 4.340 0.044 0.000 0.261 382 L C 1.382 178.264 176.870 0.021 0.000 1.153 382 L CA -0.251 54.599 54.840 0.017 0.000 0.808 382 L CB 0.665 42.730 42.059 0.010 0.000 1.126 382 L HN 0.314 nan 8.230 nan 0.000 0.460 383 T N -1.695 112.874 114.554 0.025 0.000 3.250 383 T HA 0.086 4.462 4.350 0.044 0.000 0.265 383 T C 0.194 174.910 174.700 0.027 0.000 0.973 383 T CA 0.227 62.341 62.100 0.022 0.000 1.040 383 T CB 0.744 69.623 68.868 0.018 0.000 1.167 383 T HN 0.646 nan 8.240 nan 0.000 0.471 384 T N 2.994 117.567 114.554 0.033 0.000 2.824 384 T HA 0.715 5.091 4.350 0.044 0.000 0.282 384 T C -0.818 173.908 174.700 0.043 0.000 0.993 384 T CA -0.708 61.413 62.100 0.036 0.000 0.967 384 T CB 2.033 70.923 68.868 0.037 0.000 0.960 384 T HN 0.266 nan 8.240 nan 0.000 0.441 385 V N 0.822 120.759 119.914 0.039 0.000 2.876 385 V HA 0.831 4.977 4.120 0.044 0.000 0.312 385 V C -0.716 175.374 176.094 -0.007 0.000 1.085 385 V CA -1.185 61.133 62.300 0.029 0.000 0.945 385 V CB 2.151 34.030 31.823 0.093 0.000 1.017 385 V HN 0.992 nan 8.190 nan 0.000 0.428 386 M N 2.872 122.432 119.600 -0.067 0.000 2.602 386 M HA 0.793 5.300 4.480 0.044 0.000 0.312 386 M C -0.838 175.381 176.300 -0.136 0.000 1.181 386 M CA -0.339 54.928 55.300 -0.055 0.000 0.910 386 M CB 2.260 34.869 32.600 0.014 0.000 1.723 386 M HN 1.014 nan 8.290 nan 0.000 0.459 387 S N 2.951 118.589 115.700 -0.103 0.000 2.677 387 S HA 0.542 5.038 4.470 0.044 0.000 0.283 387 S C -1.545 172.956 174.600 -0.165 0.000 1.159 387 S CA -0.825 57.286 58.200 -0.147 0.000 1.001 387 S CB 0.908 64.033 63.200 -0.125 0.000 1.032 387 S HN 0.840 nan 8.310 nan 0.000 0.487 388 N N 2.214 120.765 118.700 -0.250 0.000 2.487 388 N HA 0.555 5.321 4.740 0.044 0.000 0.292 388 N C -1.223 173.922 175.510 -0.608 0.000 1.108 388 N CA -0.414 52.367 53.050 -0.448 0.000 0.956 388 N CB 1.799 39.894 38.487 -0.653 0.000 1.176 388 N HN 0.502 nan 8.380 nan 0.000 0.484 389 S N 1.519 116.811 115.700 -0.681 0.000 2.776 389 S HA 0.542 5.039 4.470 0.044 0.000 0.284 389 S C -1.249 173.172 174.600 -0.299 0.000 1.160 389 S CA -0.643 57.279 58.200 -0.463 0.000 1.051 389 S CB 0.307 63.360 63.200 -0.245 0.000 1.037 389 S HN 0.272 nan 8.310 nan 0.000 0.485 390 F N 1.172 121.128 119.950 0.010 0.000 2.546 390 F HA 0.906 5.458 4.527 0.041 0.000 0.320 390 F C 0.788 176.640 175.800 0.088 0.000 1.076 390 F CA -1.060 56.974 58.000 0.056 0.000 0.928 390 F CB 1.859 40.901 39.000 0.071 0.000 1.189 390 F HN 0.669 nan 8.300 nan 0.000 0.465 391 G N 0.637 109.632 108.800 0.326 0.000 2.725 391 G HA2 0.544 4.530 3.960 0.044 0.000 0.288 391 G HA3 0.544 4.530 3.960 0.044 0.000 0.288 391 G C -1.298 173.831 174.900 0.381 0.000 1.399 391 G CA -0.881 44.371 45.100 0.254 0.000 0.859 391 G HN 0.445 nan 8.290 nan 0.000 0.479 392 F N 0.096 120.126 119.950 0.134 0.000 2.589 392 F HA 0.295 4.847 4.527 0.042 0.000 0.352 392 F C 1.700 177.553 175.800 0.089 0.000 1.168 392 F CA 1.284 59.350 58.000 0.110 0.000 1.353 392 F CB 0.891 39.956 39.000 0.108 0.000 1.116 392 F HN 0.923 nan 8.300 nan 0.000 0.608 393 G N 0.891 109.829 108.800 0.231 0.000 2.157 393 G HA2 -0.104 3.882 3.960 0.044 0.000 0.248 393 G HA3 -0.104 3.882 3.960 0.044 0.000 0.248 393 G C 0.713 175.677 174.900 0.107 0.000 0.979 393 G CA 0.102 45.284 45.100 0.137 0.000 0.650 393 G HN 1.753 nan 8.290 nan 0.000 0.529 394 G N -0.960 107.911 108.800 0.118 0.000 2.249 394 G HA2 0.059 4.045 3.960 0.044 0.000 0.273 394 G HA3 0.059 4.045 3.960 0.044 0.000 0.273 394 G C 0.502 175.455 174.900 0.090 0.000 1.036 394 G CA 1.527 46.673 45.100 0.077 0.000 0.824 394 G HN 2.116 nan 8.290 nan 0.000 0.504 395 T N 0.091 114.738 114.554 0.156 0.000 2.806 395 T HA 0.565 4.942 4.350 0.044 0.000 0.290 395 T C 0.003 174.863 174.700 0.267 0.000 0.966 395 T CA -0.470 61.751 62.100 0.201 0.000 1.060 395 T CB 0.411 69.426 68.868 0.246 0.000 0.927 395 T HN 0.297 nan 8.240 nan 0.000 0.485 396 N N 2.842 121.706 118.700 0.273 0.000 2.258 396 N HA 0.685 5.452 4.740 0.044 0.000 0.299 396 N C -1.338 174.332 175.510 0.266 0.000 1.047 396 N CA -0.601 52.638 53.050 0.314 0.000 0.814 396 N CB 2.113 40.691 38.487 0.151 0.000 1.413 396 N HN 0.802 nan 8.380 nan 0.000 0.478 397 A N 0.809 123.722 122.820 0.155 0.000 2.486 397 A HA 0.806 5.152 4.320 0.044 0.000 0.300 397 A C -0.868 176.741 177.584 0.041 0.000 1.048 397 A CA -0.482 51.543 52.037 -0.020 0.000 0.696 397 A CB 1.448 20.176 19.000 -0.453 0.000 1.278 397 A HN 0.435 nan 8.150 nan 0.000 0.405 398 T N 2.093 116.698 114.554 0.085 0.000 2.971 398 T HA 0.590 4.967 4.350 0.044 0.000 0.304 398 T C -0.995 173.774 174.700 0.116 0.000 1.038 398 T CA -0.234 61.907 62.100 0.068 0.000 1.007 398 T CB 0.879 69.803 68.868 0.093 0.000 1.055 398 T HN 0.508 nan 8.240 nan 0.000 0.451 399 L N 2.721 123.975 121.223 0.052 0.000 2.362 399 L HA 0.791 5.157 4.340 0.044 0.000 0.275 399 L C -0.782 176.105 176.870 0.029 0.000 0.998 399 L CA -1.148 53.726 54.840 0.056 0.000 0.820 399 L CB 2.044 44.099 42.059 -0.007 0.000 1.270 399 L HN 0.329 nan 8.230 nan 0.000 0.415 400 V N 3.817 123.759 119.914 0.046 0.000 2.448 400 V HA 0.525 4.671 4.120 0.044 0.000 0.295 400 V C -0.128 175.980 176.094 0.024 0.000 1.025 400 V CA -0.350 61.972 62.300 0.037 0.000 0.859 400 V CB 1.830 33.687 31.823 0.057 0.000 0.988 400 V HN 0.715 nan 8.190 nan 0.000 0.431 401 M N 4.909 124.518 119.600 0.015 0.000 2.456 401 M HA 0.657 5.163 4.480 0.044 0.000 0.324 401 M C -0.497 175.814 176.300 0.017 0.000 1.124 401 M CA -0.360 54.945 55.300 0.009 0.000 0.959 401 M CB 2.469 35.069 32.600 -0.001 0.000 1.692 401 M HN 0.552 nan 8.290 nan 0.000 0.444 402 R N 1.531 122.039 120.500 0.014 0.000 2.628 402 R HA 0.445 4.811 4.340 0.044 0.000 0.288 402 R C -1.051 175.254 176.300 0.009 0.000 0.980 402 R CA -0.779 55.330 56.100 0.015 0.000 0.891 402 R CB 1.823 32.132 30.300 0.014 0.000 1.188 402 R HN 0.641 nan 8.270 nan 0.000 0.450 403 K N 2.452 122.859 120.400 0.011 0.000 2.469 403 K HA 0.027 4.373 4.320 0.044 0.000 0.274 403 K C -0.324 176.272 176.600 -0.006 0.000 0.983 403 K CA -0.015 56.274 56.287 0.003 0.000 0.974 403 K CB 0.479 32.983 32.500 0.006 0.000 0.913 403 K HN 0.225 nan 8.250 nan 0.000 0.493 404 L N 2.792 124.004 121.223 -0.019 0.000 2.358 404 L HA 0.237 4.603 4.340 0.044 0.000 0.268 404 L C -0.650 176.208 176.870 -0.019 0.000 1.032 404 L CA -0.381 54.446 54.840 -0.022 0.000 0.805 404 L CB 1.200 43.238 42.059 -0.036 0.000 1.253 404 L HN 0.384 nan 8.230 nan 0.000 0.452 405 K N 1.793 122.183 120.400 -0.016 0.000 2.368 405 K HA 0.613 4.959 4.320 0.044 0.000 0.282 405 K C -0.213 176.378 176.600 -0.016 0.000 1.035 405 K CA 0.541 56.820 56.287 -0.013 0.000 0.973 405 K CB -0.281 32.213 32.500 -0.010 0.000 0.957 405 K HN 0.722 nan 8.250 nan 0.000 0.474 406 D N 0.000 120.392 120.400 -0.013 0.000 6.856 406 D HA 0.000 4.666 4.640 0.044 0.000 0.175 406 D CA 0.000 nan 54.000 nan 0.000 0.868 406 D CB 0.000 nan 40.800 nan 0.000 0.688 406 D HN 0.000 nan 8.370 nan 0.000 0.683