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 2q1c_1_X DATA FIRST_RESID 1 DATA SEQUENCE MKLFRVVKRG YYISYAILDN STIIRLDEDP IKALMRYSEN KEVLGDRVTG DATA SEQUENCE IDYQSLLKSF QINDIRITKP IDPPEVWGSG ISYEMARERY SEENVAKILG DATA SEQUENCE KTIYEKVYDA VRPEIFFKAT PNRCVGHGEA IAVRSDSEWT LPEPELAVVL DATA SEQUENCE DSNGKILGYT IMDDVSARDL EAENPLYLPQ SKIYAGCCAF GPVIVTSDEI DATA SEQUENCE KNPYSLDITL KIVREGRVFF EGSVNTNKMR RKIEEQIQYL IRDNPIPDGT DATA SEQUENCE ILTTGTAIVP GRDKGLKDED IVEITISNIG TLITPVKKRR K 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 0.000 176.197 176.300 -0.172 0.000 1.140 1 M CA 0.000 55.156 55.300 -0.240 0.000 0.988 1 M CB 0.000 32.280 32.600 -0.534 0.000 1.302 2 K N 4.078 124.420 120.400 -0.097 0.000 2.394 2 K HA 0.629 4.952 4.320 0.005 0.000 0.260 2 K C -1.534 175.081 176.600 0.026 0.000 0.967 2 K CA -0.882 55.384 56.287 -0.034 0.000 0.855 2 K CB 2.335 34.817 32.500 -0.030 0.000 1.101 2 K HN 0.534 nan 8.250 nan 0.000 0.433 3 L N 5.332 126.586 121.223 0.051 0.000 2.307 3 L HA 0.590 4.933 4.340 0.005 0.000 0.284 3 L C -1.239 175.743 176.870 0.188 0.000 1.023 3 L CA -0.434 54.432 54.840 0.044 0.000 0.810 3 L CB 0.486 42.525 42.059 -0.034 0.000 1.231 3 L HN 0.569 nan 8.230 nan 0.000 0.423 4 F N 2.774 122.748 119.950 0.039 0.000 2.613 4 F HA 0.785 5.316 4.527 0.007 0.000 0.314 4 F C -0.854 175.011 175.800 0.107 0.000 1.075 4 F CA -1.108 56.941 58.000 0.081 0.000 0.945 4 F CB 1.427 40.510 39.000 0.138 0.000 1.310 4 F HN 0.529 nan 8.300 nan 0.000 0.467 5 R N 1.700 122.327 120.500 0.213 0.000 2.750 5 R HA 0.840 5.182 4.340 0.005 0.000 0.281 5 R C -1.689 174.774 176.300 0.271 0.000 0.972 5 R CA -0.970 55.199 56.100 0.115 0.000 0.912 5 R CB 2.344 32.625 30.300 -0.032 0.000 1.187 5 R HN 0.951 nan 8.270 nan 0.000 0.464 6 V N 0.569 120.659 119.914 0.293 0.000 2.914 6 V HA 0.681 4.804 4.120 0.005 0.000 0.314 6 V C -0.996 175.267 176.094 0.282 0.000 1.084 6 V CA -0.887 61.594 62.300 0.301 0.000 0.963 6 V CB 1.784 33.814 31.823 0.345 0.000 1.025 6 V HN 0.499 nan 8.190 nan 0.000 0.432 7 V N 2.865 122.891 119.914 0.187 0.000 2.427 7 V HA 0.694 4.817 4.120 0.005 0.000 0.286 7 V C -0.264 175.776 176.094 -0.091 0.000 1.034 7 V CA -0.377 61.941 62.300 0.030 0.000 0.893 7 V CB 1.308 33.110 31.823 -0.035 0.000 0.982 7 V HN 1.159 nan 8.190 nan 0.000 0.452 8 K N 6.148 126.370 120.400 -0.297 0.000 2.637 8 K HA 0.520 4.843 4.320 0.005 0.000 0.248 8 K C -0.016 176.118 176.600 -0.776 0.000 0.971 8 K CA -0.685 55.354 56.287 -0.413 0.000 0.858 8 K CB 0.787 33.094 32.500 -0.321 0.000 1.170 8 K HN 0.775 nan 8.250 nan 0.000 0.443 9 R N 2.628 122.881 120.500 -0.412 0.000 3.416 9 R HA -0.256 4.087 4.340 0.005 0.000 0.263 9 R C 0.666 176.805 176.300 -0.268 0.000 1.053 9 R CA 0.809 56.734 56.100 -0.292 0.000 0.705 9 R CB -2.037 28.153 30.300 -0.184 0.000 1.124 9 R HN 1.186 nan 8.270 nan 0.000 0.444 10 G N -1.253 107.387 108.800 -0.268 0.000 2.241 10 G HA2 -0.381 3.582 3.960 0.005 0.000 0.244 10 G HA3 -0.381 3.582 3.960 0.005 0.000 0.244 10 G C -0.018 174.775 174.900 -0.178 0.000 0.998 10 G CA 0.453 45.452 45.100 -0.169 0.000 0.621 10 G HN 0.663 nan 8.290 nan 0.000 0.519 11 Y N -0.748 119.457 120.300 -0.158 0.000 2.509 11 Y HA 0.808 5.361 4.550 0.006 0.000 0.341 11 Y C 0.129 175.940 175.900 -0.148 0.000 1.038 11 Y CA -2.527 55.471 58.100 -0.169 0.000 1.089 11 Y CB 0.900 39.323 38.460 -0.062 0.000 1.241 11 Y HN 0.125 nan 8.280 nan 0.000 0.468 12 Y N 2.226 122.635 120.300 0.182 0.000 2.301 12 Y HA 0.589 5.139 4.550 -0.001 0.000 0.325 12 Y C -0.118 175.852 175.900 0.116 0.000 1.203 12 Y CA -0.657 57.501 58.100 0.097 0.000 1.255 12 Y CB 1.186 39.678 38.460 0.055 0.000 1.232 12 Y HN 0.452 nan 8.280 nan 0.000 0.501 13 I N 1.685 122.390 120.570 0.225 0.000 2.569 13 I HA 0.269 4.442 4.170 0.005 0.000 0.290 13 I C -0.890 175.108 176.117 -0.199 0.000 1.088 13 I CA -0.550 60.739 61.300 -0.018 0.000 1.047 13 I CB 2.117 40.082 38.000 -0.057 0.000 1.237 13 I HN 0.453 nan 8.210 nan 0.000 0.421 14 S N 4.525 120.006 115.700 -0.364 0.000 2.451 14 S HA 0.673 5.146 4.470 0.005 0.000 0.301 14 S C -1.176 173.027 174.600 -0.661 0.000 1.116 14 S CA -0.448 57.517 58.200 -0.391 0.000 1.093 14 S CB 0.832 63.891 63.200 -0.235 0.000 1.017 14 S HN 0.312 nan 8.310 nan 0.000 0.482 15 Y N 0.612 120.564 120.300 -0.581 0.000 2.499 15 Y HA 0.675 5.230 4.550 0.008 0.000 0.347 15 Y C 0.105 175.577 175.900 -0.713 0.000 0.987 15 Y CA -1.009 56.673 58.100 -0.695 0.000 1.044 15 Y CB 1.657 39.543 38.460 -0.957 0.000 1.245 15 Y HN 0.706 nan 8.280 nan 0.000 0.461 16 A N 3.351 126.056 122.820 -0.192 0.000 2.331 16 A HA 0.721 5.044 4.320 0.005 0.000 0.320 16 A C -1.334 176.241 177.584 -0.015 0.000 1.138 16 A CA -0.701 51.272 52.037 -0.107 0.000 0.790 16 A CB 0.746 19.689 19.000 -0.094 0.000 1.206 16 A HN 0.817 nan 8.150 nan 0.000 0.470 17 I N 2.954 123.523 120.570 -0.002 0.000 2.377 17 I HA 0.496 4.669 4.170 0.005 0.000 0.293 17 I C -1.164 174.912 176.117 -0.068 0.000 0.987 17 I CA -0.834 60.430 61.300 -0.059 0.000 1.185 17 I CB 0.848 38.690 38.000 -0.263 0.000 1.341 17 I HN 0.530 nan 8.210 nan 0.000 0.455 18 L N 6.621 127.822 121.223 -0.036 0.000 2.448 18 L HA 0.340 4.683 4.340 0.005 0.000 0.258 18 L C 1.235 178.097 176.870 -0.013 0.000 1.104 18 L CA 0.110 54.940 54.840 -0.016 0.000 0.800 18 L CB 0.552 42.618 42.059 0.012 0.000 1.241 18 L HN 0.569 nan 8.230 nan 0.000 0.472 19 D N 0.095 120.498 120.400 0.004 0.000 2.218 19 D HA -0.131 4.512 4.640 0.005 0.000 0.204 19 D C 0.882 177.190 176.300 0.013 0.000 0.976 19 D CA 1.068 55.074 54.000 0.010 0.000 0.853 19 D CB -0.004 40.808 40.800 0.020 0.000 0.939 19 D HN 0.577 nan 8.370 nan 0.000 0.481 20 N N -0.158 118.551 118.700 0.015 0.000 2.362 20 N HA -0.032 4.711 4.740 0.005 0.000 0.211 20 N C 0.056 175.576 175.510 0.017 0.000 1.170 20 N CA 0.129 53.189 53.050 0.017 0.000 0.828 20 N CB 0.575 39.074 38.487 0.020 0.000 1.034 20 N HN -0.234 nan 8.380 nan 0.000 0.475 21 S N -1.742 113.965 115.700 0.011 0.000 2.769 21 S HA -0.196 4.277 4.470 0.005 0.000 0.264 21 S C 0.278 174.886 174.600 0.014 0.000 1.288 21 S CA 1.404 59.613 58.200 0.013 0.000 1.378 21 S CB -2.303 60.913 63.200 0.027 0.000 1.702 21 S HN 0.881 nan 8.310 nan 0.000 0.656 22 T N 0.834 115.398 114.554 0.016 0.000 2.888 22 T HA 0.578 4.931 4.350 0.005 0.000 0.301 22 T C 0.023 174.738 174.700 0.024 0.000 1.001 22 T CA -0.260 61.854 62.100 0.023 0.000 1.147 22 T CB 0.331 69.214 68.868 0.026 0.000 0.931 22 T HN 0.373 nan 8.240 nan 0.000 0.541 23 I N 3.360 123.954 120.570 0.041 0.000 2.354 23 I HA 0.434 4.607 4.170 0.005 0.000 0.292 23 I C -0.049 176.117 176.117 0.082 0.000 0.989 23 I CA -1.015 60.323 61.300 0.064 0.000 1.188 23 I CB 1.401 39.451 38.000 0.084 0.000 1.342 23 I HN 0.573 nan 8.210 nan 0.000 0.457 24 I N 6.084 126.701 120.570 0.079 0.000 2.378 24 I HA 0.381 4.553 4.170 0.005 0.000 0.291 24 I C 0.159 176.327 176.117 0.086 0.000 0.992 24 I CA -0.678 60.664 61.300 0.071 0.000 1.154 24 I CB 1.644 39.661 38.000 0.028 0.000 1.315 24 I HN 0.542 nan 8.210 nan 0.000 0.448 25 R N 6.838 127.395 120.500 0.095 0.000 2.298 25 R HA 0.452 4.795 4.340 0.005 0.000 0.310 25 R C -0.957 175.267 176.300 -0.128 0.000 1.068 25 R CA -0.437 55.621 56.100 -0.071 0.000 0.957 25 R CB 0.613 30.895 30.300 -0.030 0.000 1.003 25 R HN 0.605 nan 8.270 nan 0.000 0.454 26 L N 4.130 125.225 121.223 -0.214 0.000 2.371 26 L HA 0.116 4.459 4.340 0.005 0.000 0.272 26 L C 0.553 177.354 176.870 -0.116 0.000 1.124 26 L CA -0.465 54.291 54.840 -0.141 0.000 0.816 26 L CB 1.212 43.180 42.059 -0.151 0.000 1.129 26 L HN 0.733 nan 8.230 nan 0.000 0.448 27 D N 0.404 120.761 120.400 -0.070 0.000 2.201 27 D HA 0.011 4.654 4.640 0.005 0.000 0.209 27 D C 0.629 176.900 176.300 -0.049 0.000 0.961 27 D CA 0.923 54.891 54.000 -0.053 0.000 0.861 27 D CB 0.415 41.195 40.800 -0.033 0.000 0.997 27 D HN 0.527 nan 8.370 nan 0.000 0.486 28 E N 0.539 120.713 120.200 -0.044 0.000 2.322 28 E HA 0.181 4.534 4.350 0.005 0.000 0.257 28 E C -0.536 176.039 176.600 -0.042 0.000 1.155 28 E CA -0.646 55.733 56.400 -0.034 0.000 0.936 28 E CB 0.818 30.505 29.700 -0.023 0.000 1.130 28 E HN -0.074 nan 8.360 nan 0.000 0.465 29 D N 0.749 121.131 120.400 -0.031 0.000 2.455 29 D HA -0.023 4.619 4.640 0.005 0.000 0.241 29 D C -1.494 174.781 176.300 -0.041 0.000 1.138 29 D CA -1.248 52.733 54.000 -0.033 0.000 0.877 29 D CB 0.903 41.691 40.800 -0.019 0.000 1.187 29 D HN 0.043 nan 8.370 nan 0.000 0.451 30 P HA -0.185 nan 4.420 nan 0.000 0.216 30 P C 1.484 178.761 177.300 -0.037 0.000 1.150 30 P CA 1.264 64.329 63.100 -0.059 0.000 0.843 30 P CB 0.104 31.760 31.700 -0.073 0.000 0.787 31 I N -0.278 120.273 120.570 -0.031 0.000 2.252 31 I HA -0.217 3.956 4.170 0.005 0.000 0.245 31 I C 2.639 178.748 176.117 -0.015 0.000 1.102 31 I CA 1.431 62.718 61.300 -0.022 0.000 1.385 31 I CB -0.575 37.413 38.000 -0.019 0.000 1.064 31 I HN -0.082 nan 8.210 nan 0.000 0.414 32 K N 1.805 122.197 120.400 -0.014 0.000 2.097 32 K HA -0.112 4.211 4.320 0.005 0.000 0.206 32 K C 2.002 178.602 176.600 0.000 0.000 1.049 32 K CA 1.703 57.986 56.287 -0.007 0.000 0.933 32 K CB -0.334 32.161 32.500 -0.009 0.000 0.717 32 K HN 0.282 nan 8.250 nan 0.000 0.442 33 A N 0.334 123.150 122.820 -0.005 0.000 1.930 33 A HA -0.023 4.300 4.320 0.005 0.000 0.217 33 A C 2.150 179.754 177.584 0.034 0.000 1.175 33 A CA 1.271 53.312 52.037 0.007 0.000 0.627 33 A CB -0.519 18.470 19.000 -0.018 0.000 0.815 33 A HN 0.312 nan 8.150 nan 0.000 0.443 34 L N -1.229 120.002 121.223 0.014 0.000 2.109 34 L HA -0.131 4.212 4.340 0.005 0.000 0.207 34 L C 2.760 179.663 176.870 0.056 0.000 1.086 34 L CA 1.157 56.014 54.840 0.027 0.000 0.760 34 L CB -0.383 41.671 42.059 -0.009 0.000 0.910 34 L HN 0.399 nan 8.230 nan 0.000 0.437 35 M N -1.042 118.576 119.600 0.030 0.000 2.229 35 M HA -0.193 4.290 4.480 0.005 0.000 0.264 35 M C 2.419 178.740 176.300 0.035 0.000 1.063 35 M CA 1.468 56.782 55.300 0.023 0.000 1.114 35 M CB -0.306 32.297 32.600 0.005 0.000 1.387 35 M HN 0.153 nan 8.290 nan 0.000 0.420 36 R N -0.280 120.248 120.500 0.046 0.000 2.062 36 R HA -0.194 4.149 4.340 0.005 0.000 0.231 36 R C 2.223 178.559 176.300 0.062 0.000 1.136 36 R CA 1.693 57.818 56.100 0.042 0.000 0.948 36 R CB -0.507 29.818 30.300 0.041 0.000 0.845 36 R HN 0.312 nan 8.270 nan 0.000 0.430 37 Y N 0.813 121.105 120.300 -0.013 0.000 2.315 37 Y HA -0.211 4.342 4.550 0.004 0.000 0.288 37 Y C 2.569 178.466 175.900 -0.006 0.000 1.154 37 Y CA 1.938 60.033 58.100 -0.008 0.000 1.229 37 Y CB -0.211 38.245 38.460 -0.005 0.000 0.980 37 Y HN 0.146 nan 8.280 nan 0.000 0.540 38 S N -0.499 115.283 115.700 0.137 0.000 2.402 38 S HA -0.171 4.302 4.470 0.005 0.000 0.229 38 S C 1.785 176.378 174.600 -0.011 0.000 1.021 38 S CA 1.683 59.925 58.200 0.069 0.000 0.974 38 S CB -0.178 63.054 63.200 0.054 0.000 0.800 38 S HN 0.674 nan 8.310 nan 0.000 0.484 39 E N 0.939 121.122 120.200 -0.028 0.000 2.102 39 E HA 0.021 4.374 4.350 0.005 0.000 0.190 39 E C 1.231 177.785 176.600 -0.077 0.000 0.971 39 E CA 1.064 57.438 56.400 -0.042 0.000 0.821 39 E CB 0.096 29.779 29.700 -0.028 0.000 0.777 39 E HN 0.699 nan 8.360 nan 0.000 0.460 40 N N -0.931 117.700 118.700 -0.115 0.000 2.081 40 N HA 0.037 4.780 4.740 0.005 0.000 0.230 40 N C -0.592 174.775 175.510 -0.238 0.000 1.351 40 N CA 0.091 53.058 53.050 -0.138 0.000 0.840 40 N CB 0.382 38.818 38.487 -0.085 0.000 1.189 40 N HN -0.090 nan 8.380 nan 0.000 0.503 41 K N 0.299 120.438 120.400 -0.436 0.000 3.160 41 K HA -0.225 4.098 4.320 0.005 0.000 0.280 41 K C -0.633 175.742 176.600 -0.376 0.000 1.154 41 K CA 0.893 56.647 56.287 -0.889 0.000 0.822 41 K CB -1.368 30.644 32.500 -0.813 0.000 1.239 41 K HN 0.576 nan 8.250 nan 0.000 0.489 42 E N 1.042 121.158 120.200 -0.141 0.000 2.216 42 E HA 0.352 4.705 4.350 0.005 0.000 0.279 42 E C -0.847 175.805 176.600 0.087 0.000 0.997 42 E CA -0.704 55.690 56.400 -0.011 0.000 0.817 42 E CB 1.171 30.858 29.700 -0.020 0.000 1.096 42 E HN 0.073 nan 8.360 nan 0.000 0.393 43 V N 5.834 125.805 119.914 0.094 0.000 2.487 43 V HA 0.312 4.435 4.120 0.005 0.000 0.298 43 V C -0.286 175.832 176.094 0.041 0.000 1.028 43 V CA -0.779 61.576 62.300 0.091 0.000 0.860 43 V CB 1.387 33.275 31.823 0.108 0.000 0.991 43 V HN 0.629 nan 8.190 nan 0.000 0.427 44 L N 5.009 126.244 121.223 0.021 0.000 2.257 44 L HA 0.928 5.271 4.340 0.005 0.000 0.290 44 L C 0.733 177.598 176.870 -0.007 0.000 1.044 44 L CA 0.217 55.060 54.840 0.005 0.000 0.810 44 L CB 1.134 43.192 42.059 -0.001 0.000 1.193 44 L HN 0.943 nan 8.230 nan 0.000 0.425 45 G N 2.453 111.251 108.800 -0.004 0.000 2.343 45 G HA2 0.136 4.099 3.960 0.005 0.000 0.289 45 G HA3 0.136 4.099 3.960 0.005 0.000 0.289 45 G C -2.225 172.677 174.900 0.005 0.000 1.295 45 G CA -0.772 44.322 45.100 -0.010 0.000 0.869 45 G HN 0.356 nan 8.290 nan 0.000 0.522 46 D N 0.128 120.534 120.400 0.011 0.000 2.350 46 D HA 0.471 5.114 4.640 0.005 0.000 0.245 46 D C 0.187 176.514 176.300 0.044 0.000 1.036 46 D CA -0.560 53.455 54.000 0.026 0.000 0.848 46 D CB 2.399 43.215 40.800 0.027 0.000 1.307 46 D HN 0.540 nan 8.370 nan 0.000 0.469 47 R N 1.085 121.611 120.500 0.044 0.000 2.489 47 R HA 0.277 4.620 4.340 0.005 0.000 0.287 47 R C -0.500 175.839 176.300 0.065 0.000 1.053 47 R CA -0.235 55.897 56.100 0.053 0.000 1.036 47 R CB 0.327 30.652 30.300 0.041 0.000 0.966 47 R HN 0.303 nan 8.270 nan 0.000 0.432 48 V N 0.987 120.951 119.914 0.084 0.000 2.604 48 V HA 0.576 4.699 4.120 0.005 0.000 0.305 48 V C 0.019 176.149 176.094 0.061 0.000 1.043 48 V CA -0.873 61.481 62.300 0.090 0.000 0.888 48 V CB 1.612 33.528 31.823 0.155 0.000 0.995 48 V HN 0.903 nan 8.190 nan 0.000 0.429 49 T N -0.267 114.317 114.554 0.051 0.000 2.952 49 T HA 0.733 5.086 4.350 0.005 0.000 0.286 49 T C 1.063 175.782 174.700 0.031 0.000 1.024 49 T CA 0.072 62.194 62.100 0.036 0.000 1.029 49 T CB 1.176 70.063 68.868 0.032 0.000 1.094 49 T HN 2.536 nan 8.240 nan 0.000 0.515 50 G N 0.632 109.445 108.800 0.021 0.000 2.162 50 G HA2 -0.173 3.790 3.960 0.005 0.000 0.260 50 G HA3 -0.173 3.790 3.960 0.005 0.000 0.260 50 G C 0.035 174.936 174.900 0.002 0.000 0.976 50 G CA -0.033 45.077 45.100 0.016 0.000 0.655 50 G HN 0.775 nan 8.290 nan 0.000 0.533 51 I N 1.618 122.178 120.570 -0.016 0.000 2.307 51 I HA 0.285 4.457 4.170 0.005 0.000 0.287 51 I C -0.399 175.715 176.117 -0.006 0.000 1.054 51 I CA -1.111 60.153 61.300 -0.060 0.000 1.218 51 I CB 1.217 39.089 38.000 -0.213 0.000 1.398 51 I HN -0.011 nan 8.210 nan 0.000 0.475 52 D N 5.588 125.986 120.400 -0.003 0.000 2.494 52 D HA -0.024 4.618 4.640 0.005 0.000 0.217 52 D C 0.956 177.252 176.300 -0.008 0.000 1.153 52 D CA -0.244 53.758 54.000 0.004 0.000 0.954 52 D CB 0.348 41.139 40.800 -0.015 0.000 1.034 52 D HN 0.443 nan 8.370 nan 0.000 0.518 53 Y N 3.488 123.711 120.300 -0.128 0.000 2.165 53 Y HA -0.250 4.303 4.550 0.004 0.000 0.286 53 Y C 1.780 177.547 175.900 -0.222 0.000 1.155 53 Y CA 1.704 59.647 58.100 -0.262 0.000 1.164 53 Y CB 0.208 38.501 38.460 -0.279 0.000 0.978 53 Y HN 0.324 nan 8.280 nan 0.000 0.513 54 Q N -0.153 119.478 119.800 -0.281 0.000 2.124 54 Q HA -0.153 4.190 4.340 0.005 0.000 0.202 54 Q C 2.479 178.328 176.000 -0.252 0.000 0.977 54 Q CA 1.723 57.331 55.803 -0.324 0.000 0.850 54 Q CB -0.622 28.036 28.738 -0.134 0.000 0.901 54 Q HN 0.471 nan 8.270 nan 0.000 0.429 55 S N 0.923 116.525 115.700 -0.164 0.000 2.402 55 S HA -0.012 4.461 4.470 0.005 0.000 0.229 55 S C 2.064 176.593 174.600 -0.119 0.000 1.021 55 S CA 0.484 58.610 58.200 -0.123 0.000 0.974 55 S CB -0.112 63.042 63.200 -0.077 0.000 0.800 55 S HN 0.263 nan 8.310 nan 0.000 0.484 56 L N 1.017 122.156 121.223 -0.139 0.000 2.083 56 L HA -0.091 4.252 4.340 0.005 0.000 0.209 56 L C 2.078 178.948 176.870 0.000 0.000 1.083 56 L CA 1.013 55.813 54.840 -0.065 0.000 0.752 56 L CB -0.498 41.493 42.059 -0.113 0.000 0.899 56 L HN 0.314 nan 8.230 nan 0.000 0.433 57 L N -0.633 120.465 121.223 -0.207 0.000 2.083 57 L HA -0.223 4.120 4.340 0.005 0.000 0.209 57 L C 2.466 179.431 176.870 0.158 0.000 1.083 57 L CA 1.408 56.175 54.840 -0.121 0.000 0.752 57 L CB -0.383 41.440 42.059 -0.393 0.000 0.899 57 L HN 0.220 nan 8.230 nan 0.000 0.433 58 K N -1.050 119.314 120.400 -0.059 0.000 2.099 58 K HA 0.060 4.383 4.320 0.005 0.000 0.203 58 K C 2.158 178.458 176.600 -0.500 0.000 1.047 58 K CA 1.120 57.297 56.287 -0.183 0.000 0.963 58 K CB 0.150 32.552 32.500 -0.162 0.000 0.759 58 K HN 0.072 nan 8.250 nan 0.000 0.451 59 S N -0.750 114.723 115.700 -0.379 0.000 2.506 59 S HA 0.189 4.662 4.470 0.005 0.000 0.230 59 S C 0.243 174.636 174.600 -0.345 0.000 1.066 59 S CA 0.292 58.236 58.200 -0.427 0.000 0.940 59 S CB 0.251 63.336 63.200 -0.191 0.000 0.818 59 S HN 0.230 nan 8.310 nan 0.000 0.518 60 F N -0.920 119.022 119.950 -0.014 0.000 2.158 60 F HA -0.031 4.499 4.527 0.006 0.000 0.669 60 F C -0.831 174.982 175.800 0.021 0.000 0.532 60 F CA 0.305 58.310 58.000 0.009 0.000 1.648 60 F CB -0.866 38.129 39.000 -0.009 0.000 2.436 60 F HN -0.042 nan 8.300 nan 0.000 0.261 61 Q N 0.709 120.626 119.800 0.194 0.000 2.235 61 Q HA 0.040 4.383 4.340 0.005 0.000 0.293 61 Q C -1.115 174.920 176.000 0.059 0.000 1.193 61 Q CA 0.919 56.800 55.803 0.130 0.000 0.631 61 Q CB -1.751 27.081 28.738 0.157 0.000 0.921 61 Q HN 0.662 nan 8.270 nan 0.000 0.333 62 I N 0.922 121.519 120.570 0.046 0.000 2.586 62 I HA 0.243 4.416 4.170 0.005 0.000 0.288 62 I C 1.015 177.146 176.117 0.023 0.000 1.147 62 I CA -0.662 60.650 61.300 0.020 0.000 1.047 62 I CB 1.816 39.823 38.000 0.011 0.000 1.244 62 I HN 0.485 nan 8.210 nan 0.000 0.429 63 N N 2.736 121.444 118.700 0.015 0.000 2.158 63 N HA -0.328 4.415 4.740 0.005 0.000 0.156 63 N C 0.615 176.135 175.510 0.016 0.000 0.401 63 N CA 2.281 55.340 53.050 0.015 0.000 1.448 63 N CB -0.609 37.889 38.487 0.018 0.000 1.330 63 N HN 0.787 nan 8.380 nan 0.000 0.408 64 D N 0.178 120.591 120.400 0.021 0.000 2.423 64 D HA 0.253 4.896 4.640 0.005 0.000 0.212 64 D C -0.077 176.227 176.300 0.005 0.000 1.060 64 D CA 0.196 54.203 54.000 0.011 0.000 0.872 64 D CB 0.415 41.227 40.800 0.021 0.000 1.012 64 D HN 0.489 nan 8.370 nan 0.000 0.503 65 I N -1.621 118.970 120.570 0.035 0.000 2.493 65 I HA 0.566 4.739 4.170 0.005 0.000 0.298 65 I C -0.419 175.744 176.117 0.077 0.000 0.998 65 I CA -1.072 60.264 61.300 0.060 0.000 1.137 65 I CB 2.409 40.474 38.000 0.109 0.000 1.310 65 I HN -0.380 nan 8.210 nan 0.000 0.445 66 R N 5.703 126.255 120.500 0.087 0.000 2.532 66 R HA 0.549 4.892 4.340 0.005 0.000 0.297 66 R C -1.131 175.246 176.300 0.129 0.000 0.984 66 R CA -0.793 55.368 56.100 0.102 0.000 0.884 66 R CB 2.071 32.410 30.300 0.065 0.000 1.182 66 R HN 0.917 nan 8.270 nan 0.000 0.442 67 I N 2.955 123.612 120.570 0.145 0.000 2.813 67 I HA 0.034 4.207 4.170 0.005 0.000 0.287 67 I C 0.058 176.215 176.117 0.067 0.000 1.196 67 I CA 1.126 62.516 61.300 0.151 0.000 1.421 67 I CB 1.154 39.239 38.000 0.141 0.000 1.365 67 I HN 0.825 nan 8.210 nan 0.000 0.591 68 T N 5.389 119.984 114.554 0.068 0.000 2.606 68 T HA 0.289 4.642 4.350 0.005 0.000 0.289 68 T C -1.003 173.639 174.700 -0.097 0.000 1.113 68 T CA -0.769 61.323 62.100 -0.012 0.000 1.106 68 T CB 0.787 69.693 68.868 0.064 0.000 1.611 68 T HN 0.523 nan 8.240 nan 0.000 0.471 69 K N 2.508 122.789 120.400 -0.198 0.000 2.472 69 K HA 0.134 4.457 4.320 0.005 0.000 0.280 69 K C -1.603 174.882 176.600 -0.191 0.000 1.028 69 K CA -1.057 54.992 56.287 -0.398 0.000 1.045 69 K CB 0.834 33.110 32.500 -0.373 0.000 0.902 69 K HN 0.351 nan 8.250 nan 0.000 0.478 70 P HA -0.157 nan 4.420 nan 0.000 0.217 70 P C 0.363 177.675 177.300 0.019 0.000 1.150 70 P CA 1.443 64.562 63.100 0.031 0.000 0.832 70 P CB -0.123 31.651 31.700 0.122 0.000 0.787 71 I N -5.166 115.479 120.570 0.126 0.000 3.239 71 I HA 0.571 4.743 4.170 0.005 0.000 0.314 71 I C -1.188 174.990 176.117 0.102 0.000 1.126 71 I CA -1.317 60.019 61.300 0.060 0.000 0.973 71 I CB 1.946 39.984 38.000 0.065 0.000 1.252 71 I HN -0.456 nan 8.210 nan 0.000 0.463 72 D N 3.717 124.127 120.400 0.017 0.000 2.485 72 D HA 0.356 4.999 4.640 0.005 0.000 0.229 72 D C -2.430 173.891 176.300 0.036 0.000 1.101 72 D CA -1.000 53.029 54.000 0.049 0.000 0.906 72 D CB 1.107 41.912 40.800 0.007 0.000 1.019 72 D HN 0.364 nan 8.370 nan 0.000 0.516 73 P HA 0.203 nan 4.420 nan 0.000 0.282 73 P C -2.144 175.147 177.300 -0.014 0.000 1.274 73 P CA -1.367 61.700 63.100 -0.055 0.000 0.770 73 P CB 1.358 32.933 31.700 -0.209 0.000 0.867 74 P HA -0.062 nan 4.420 nan 0.000 0.218 74 P C -0.058 177.293 177.300 0.085 0.000 1.149 74 P CA 1.498 64.629 63.100 0.052 0.000 0.817 74 P CB 0.383 32.119 31.700 0.059 0.000 0.785 75 E N -1.626 118.622 120.200 0.079 0.000 2.308 75 E HA 0.411 4.764 4.350 0.005 0.000 0.275 75 E C -1.521 175.051 176.600 -0.046 0.000 0.890 75 E CA -0.815 55.644 56.400 0.098 0.000 0.754 75 E CB 2.738 32.676 29.700 0.397 0.000 1.207 75 E HN -0.379 nan 8.360 nan 0.000 0.426 76 V N 2.514 122.220 119.914 -0.347 0.000 2.409 76 V HA 0.446 4.568 4.120 0.005 0.000 0.291 76 V C -1.061 174.686 176.094 -0.579 0.000 1.020 76 V CA -0.756 61.325 62.300 -0.364 0.000 0.848 76 V CB 0.528 32.124 31.823 -0.379 0.000 0.990 76 V HN 0.599 nan 8.190 nan 0.000 0.430 77 W N 2.110 123.175 121.300 -0.391 0.000 2.706 77 W HA 0.793 5.454 4.660 0.003 0.000 0.346 77 W C 0.462 176.673 176.519 -0.514 0.000 1.071 77 W CA -0.502 56.596 57.345 -0.412 0.000 1.206 77 W CB 2.131 31.448 29.460 -0.239 0.000 1.413 77 W HN 0.730 nan 8.180 nan 0.000 0.542 78 G N 0.392 108.785 108.800 -0.679 0.000 2.481 78 G HA2 0.523 4.485 3.960 0.005 0.000 0.315 78 G HA3 0.523 4.485 3.960 0.005 0.000 0.315 78 G C -1.572 172.824 174.900 -0.841 0.000 1.231 78 G CA -0.688 43.773 45.100 -1.066 0.000 0.968 78 G HN 0.289 nan 8.290 nan 0.000 0.482 79 S N -0.287 115.256 115.700 -0.260 0.000 2.605 79 S HA 0.724 5.197 4.470 0.005 0.000 0.308 79 S C 0.312 175.055 174.600 0.238 0.000 1.113 79 S CA -0.284 57.932 58.200 0.026 0.000 1.049 79 S CB 0.899 64.111 63.200 0.020 0.000 1.001 79 S HN 1.079 nan 8.310 nan 0.000 0.480 80 G N 2.686 111.697 108.800 0.352 0.000 2.410 80 G HA2 0.607 4.570 3.960 0.005 0.000 0.330 80 G HA3 0.607 4.570 3.960 0.005 0.000 0.330 80 G C -0.143 174.913 174.900 0.260 0.000 1.142 80 G CA -0.952 44.361 45.100 0.354 0.000 0.902 80 G HN 1.067 nan 8.290 nan 0.000 0.491 81 I N 0.165 120.896 120.570 0.268 0.000 7.316 81 I HA -0.287 3.886 4.170 0.005 0.000 0.126 81 I C 1.331 177.615 176.117 0.278 0.000 1.806 81 I CA 0.712 62.182 61.300 0.283 0.000 2.125 81 I CB -1.571 36.610 38.000 0.303 0.000 3.572 81 I HN 0.511 nan 8.210 nan 0.000 0.196 82 S N 0.187 116.035 115.700 0.246 0.000 2.559 82 S HA 0.318 4.791 4.470 0.005 0.000 0.226 82 S C 0.066 174.678 174.600 0.020 0.000 1.000 82 S CA -0.236 58.020 58.200 0.093 0.000 0.948 82 S CB 0.278 63.472 63.200 -0.009 0.000 0.870 82 S HN 0.523 nan 8.310 nan 0.000 0.497 83 Y N 1.877 122.318 120.300 0.234 0.000 2.549 83 Y HA 0.489 5.041 4.550 0.004 0.000 0.339 83 Y C 0.479 176.522 175.900 0.239 0.000 1.053 83 Y CA -1.190 57.035 58.100 0.209 0.000 1.105 83 Y CB 0.827 39.366 38.460 0.133 0.000 1.258 83 Y HN 0.020 nan 8.280 nan 0.000 0.478 84 E N 2.806 123.235 120.200 0.381 0.000 2.442 84 E HA -0.062 4.291 4.350 0.005 0.000 0.262 84 E C 0.392 177.022 176.600 0.049 0.000 1.004 84 E CA 0.595 57.106 56.400 0.184 0.000 0.928 84 E CB 0.297 30.103 29.700 0.176 0.000 0.937 84 E HN 0.718 nan 8.360 nan 0.000 0.446 85 M N -0.469 119.063 119.600 -0.114 0.000 2.843 85 M HA -0.317 4.166 4.480 0.005 0.000 0.171 85 M C 0.951 177.209 176.300 -0.070 0.000 0.656 85 M CA 1.285 56.527 55.300 -0.097 0.000 0.629 85 M CB -2.363 30.220 32.600 -0.028 0.000 2.287 85 M HN 0.617 nan 8.290 nan 0.000 0.348 86 A N -0.257 122.533 122.820 -0.050 0.000 2.167 86 A HA -0.023 4.300 4.320 0.005 0.000 0.214 86 A C 1.977 179.545 177.584 -0.026 0.000 1.151 86 A CA 1.135 53.179 52.037 0.012 0.000 0.735 86 A CB -0.294 18.790 19.000 0.141 0.000 0.802 86 A HN 0.677 nan 8.150 nan 0.000 0.467 87 R N 0.699 121.132 120.500 -0.112 0.000 2.120 87 R HA -0.139 4.204 4.340 0.005 0.000 0.234 87 R C 1.461 177.748 176.300 -0.021 0.000 1.123 87 R CA 1.375 57.441 56.100 -0.056 0.000 0.975 87 R CB -0.330 29.875 30.300 -0.157 0.000 0.866 87 R HN 0.861 nan 8.270 nan 0.000 0.446 88 E N 1.880 122.050 120.200 -0.051 0.000 2.438 88 E HA -0.079 4.274 4.350 0.005 0.000 0.192 88 E C 0.104 176.674 176.600 -0.049 0.000 1.110 88 E CA -0.155 56.222 56.400 -0.037 0.000 0.893 88 E CB -0.134 29.545 29.700 -0.036 0.000 0.990 88 E HN 0.092 nan 8.360 nan 0.000 0.490 89 R N 1.405 121.831 120.500 -0.124 0.000 2.586 89 R HA -0.130 4.213 4.340 0.005 0.000 0.346 89 R C -1.063 175.172 176.300 -0.107 0.000 1.044 89 R CA 0.180 56.147 56.100 -0.222 0.000 1.004 89 R CB -0.794 29.158 30.300 -0.581 0.000 0.968 89 R HN 0.319 nan 8.270 nan 0.000 0.438 90 Y N 1.704 121.955 120.300 -0.082 0.000 2.908 90 Y HA -0.274 4.279 4.550 0.005 0.000 0.107 90 Y C 0.079 175.981 175.900 0.003 0.000 1.948 90 Y CA 1.037 59.142 58.100 0.008 0.000 1.029 90 Y CB -1.395 37.096 38.460 0.052 0.000 1.668 90 Y HN 0.681 nan 8.280 nan 0.000 0.326 91 S N 1.672 117.284 115.700 -0.148 0.000 2.607 91 S HA -0.014 4.459 4.470 0.005 0.000 0.224 91 S C 0.496 174.992 174.600 -0.173 0.000 0.969 91 S CA 0.277 58.409 58.200 -0.114 0.000 0.927 91 S CB -0.100 63.046 63.200 -0.090 0.000 0.772 91 S HN 0.450 nan 8.310 nan 0.000 0.533 92 E N 2.041 122.017 120.200 -0.373 0.000 2.437 92 E HA 0.049 4.402 4.350 0.005 0.000 0.263 92 E C -0.164 176.377 176.600 -0.098 0.000 1.030 92 E CA 0.323 56.531 56.400 -0.319 0.000 0.934 92 E CB 0.347 29.697 29.700 -0.582 0.000 0.943 92 E HN 0.148 nan 8.360 nan 0.000 0.444 93 E N 1.923 122.088 120.200 -0.058 0.000 2.044 93 E HA 0.151 4.504 4.350 0.005 0.000 0.282 93 E C -0.678 175.936 176.600 0.022 0.000 1.031 93 E CA -0.291 56.106 56.400 -0.005 0.000 0.824 93 E CB 0.206 29.899 29.700 -0.012 0.000 1.076 93 E HN 0.402 nan 8.360 nan 0.000 0.395 94 N N 0.540 119.273 118.700 0.054 0.000 2.321 94 N HA 0.610 5.353 4.740 0.005 0.000 0.290 94 N C -0.514 175.072 175.510 0.126 0.000 1.212 94 N CA -0.993 52.100 53.050 0.071 0.000 0.767 94 N CB 1.181 39.700 38.487 0.053 0.000 1.494 94 N HN 0.086 nan 8.380 nan 0.000 0.479 95 V N -2.335 117.673 119.914 0.157 0.000 3.700 95 V HA 0.830 4.953 4.120 0.005 0.000 0.277 95 V C 0.615 176.787 176.094 0.129 0.000 1.067 95 V CA -1.103 61.318 62.300 0.201 0.000 0.897 95 V CB -0.175 31.836 31.823 0.314 0.000 1.231 95 V HN 0.916 nan 8.190 nan 0.000 0.425 96 A N 1.555 124.445 122.820 0.117 0.000 2.451 96 A HA 0.509 4.832 4.320 0.005 0.000 0.266 96 A C 0.260 177.863 177.584 0.030 0.000 1.119 96 A CA -0.246 51.814 52.037 0.038 0.000 0.786 96 A CB -0.684 18.303 19.000 -0.022 0.000 1.061 96 A HN 0.900 nan 8.150 nan 0.000 0.503 97 K N 3.087 123.500 120.400 0.023 0.000 2.443 97 K HA 0.667 4.990 4.320 0.005 0.000 0.252 97 K C -1.596 175.008 176.600 0.008 0.000 0.933 97 K CA -0.521 55.779 56.287 0.022 0.000 0.792 97 K CB 1.696 34.219 32.500 0.038 0.000 1.185 97 K HN 0.445 nan 8.250 nan 0.000 0.425 98 I N 4.076 124.648 120.570 0.003 0.000 2.330 98 I HA 0.132 4.305 4.170 0.005 0.000 0.289 98 I C 0.299 176.421 176.117 0.008 0.000 1.001 98 I CA -0.986 60.315 61.300 0.001 0.000 1.193 98 I CB 1.066 39.062 38.000 -0.007 0.000 1.345 98 I HN 0.589 nan 8.210 nan 0.000 0.461 99 L N 6.491 127.719 121.223 0.009 0.000 3.717 99 L HA -0.279 4.064 4.340 0.005 0.000 0.414 99 L C 1.312 178.191 176.870 0.015 0.000 1.228 99 L CA 1.323 56.170 54.840 0.011 0.000 0.918 99 L CB -2.325 39.740 42.059 0.010 0.000 1.865 99 L HN 1.159 nan 8.230 nan 0.000 0.922 100 G N -1.086 107.724 108.800 0.017 0.000 2.284 100 G HA2 -0.336 3.627 3.960 0.005 0.000 0.247 100 G HA3 -0.336 3.627 3.960 0.005 0.000 0.247 100 G C 0.503 175.419 174.900 0.027 0.000 1.012 100 G CA 0.615 45.727 45.100 0.020 0.000 0.618 100 G HN 0.434 nan 8.290 nan 0.000 0.521 101 K N 1.211 121.628 120.400 0.028 0.000 2.156 101 K HA 0.546 4.869 4.320 0.005 0.000 0.271 101 K C 0.203 176.828 176.600 0.043 0.000 0.995 101 K CA -0.059 56.251 56.287 0.038 0.000 0.890 101 K CB 0.958 33.481 32.500 0.038 0.000 1.073 101 K HN 0.058 nan 8.250 nan 0.000 0.454 102 T N 2.781 117.374 114.554 0.064 0.000 2.918 102 T HA 0.099 4.452 4.350 0.005 0.000 0.302 102 T C 1.775 176.509 174.700 0.056 0.000 1.045 102 T CA -0.305 61.846 62.100 0.085 0.000 1.114 102 T CB 0.277 69.236 68.868 0.152 0.000 0.965 102 T HN 0.596 nan 8.240 nan 0.000 0.540 103 I N 1.801 122.356 120.570 -0.025 0.000 2.335 103 I HA -0.133 4.040 4.170 0.005 0.000 0.251 103 I C 1.424 177.442 176.117 -0.165 0.000 1.129 103 I CA 1.451 62.659 61.300 -0.154 0.000 1.402 103 I CB -0.596 37.220 38.000 -0.306 0.000 1.069 103 I HN 0.643 nan 8.210 nan 0.000 0.424 104 Y N 2.195 122.529 120.300 0.057 0.000 2.220 104 Y HA -0.125 4.428 4.550 0.004 0.000 0.291 104 Y C 2.796 178.750 175.900 0.091 0.000 1.129 104 Y CA 1.560 59.702 58.100 0.071 0.000 1.161 104 Y CB -0.513 37.986 38.460 0.064 0.000 0.997 104 Y HN 0.379 nan 8.280 nan 0.000 0.522 105 E N 0.360 120.690 120.200 0.217 0.000 2.427 105 E HA -0.100 4.252 4.350 0.005 0.000 0.196 105 E C 1.696 178.397 176.600 0.167 0.000 1.028 105 E CA 0.523 57.025 56.400 0.171 0.000 0.864 105 E CB -0.150 29.613 29.700 0.105 0.000 0.813 105 E HN 0.383 nan 8.360 nan 0.000 0.514 106 K N 0.888 121.355 120.400 0.112 0.000 2.001 106 K HA -0.064 4.259 4.320 0.005 0.000 0.208 106 K C 2.155 178.802 176.600 0.077 0.000 1.048 106 K CA 1.369 57.700 56.287 0.074 0.000 0.932 106 K CB 0.005 32.521 32.500 0.027 0.000 0.715 106 K HN 0.034 nan 8.250 nan 0.000 0.437 107 V N 0.687 120.650 119.914 0.081 0.000 2.407 107 V HA -0.256 3.867 4.120 0.005 0.000 0.248 107 V C 2.017 178.171 176.094 0.100 0.000 1.055 107 V CA 1.570 63.911 62.300 0.068 0.000 1.049 107 V CB -0.582 31.283 31.823 0.070 0.000 0.662 107 V HN 0.315 nan 8.190 nan 0.000 0.455 108 Y N 1.121 121.450 120.300 0.048 0.000 2.207 108 Y HA -0.261 4.291 4.550 0.005 0.000 0.287 108 Y C 2.354 178.268 175.900 0.023 0.000 1.156 108 Y CA 2.120 60.248 58.100 0.047 0.000 1.182 108 Y CB 0.008 38.510 38.460 0.071 0.000 0.979 108 Y HN 0.323 nan 8.280 nan 0.000 0.521 109 D N 0.214 120.649 120.400 0.059 0.000 2.216 109 D HA 0.094 4.737 4.640 0.005 0.000 0.208 109 D C 0.942 177.209 176.300 -0.055 0.000 0.960 109 D CA 0.873 54.861 54.000 -0.021 0.000 0.861 109 D CB -0.491 40.349 40.800 0.068 0.000 0.985 109 D HN 0.291 nan 8.370 nan 0.000 0.493 110 A N 1.104 123.906 122.820 -0.030 0.000 2.466 110 A HA 0.156 4.479 4.320 0.005 0.000 0.238 110 A C 1.911 179.447 177.584 -0.080 0.000 1.074 110 A CA 0.083 52.095 52.037 -0.041 0.000 0.774 110 A CB 0.498 19.480 19.000 -0.030 0.000 1.015 110 A HN 0.053 nan 8.150 nan 0.000 0.498 111 V N 0.670 120.547 119.914 -0.062 0.000 2.287 111 V HA -0.125 3.998 4.120 0.005 0.000 0.248 111 V C 1.314 177.297 176.094 -0.184 0.000 1.053 111 V CA 1.958 64.218 62.300 -0.066 0.000 1.027 111 V CB -0.978 30.850 31.823 0.008 0.000 0.646 111 V HN 0.791 nan 8.190 nan 0.000 0.447 112 R N 2.893 123.264 120.500 -0.215 0.000 2.267 112 R HA 0.334 4.676 4.340 0.005 0.000 0.319 112 R C -2.368 173.706 176.300 -0.377 0.000 1.067 112 R CA -1.698 54.122 56.100 -0.466 0.000 0.936 112 R CB 0.894 31.085 30.300 -0.182 0.000 1.006 112 R HN 0.411 nan 8.270 nan 0.000 0.452 113 P HA 0.074 nan 4.420 nan 0.000 0.277 113 P C -1.118 176.120 177.300 -0.104 0.000 1.271 113 P CA -0.402 62.559 63.100 -0.231 0.000 0.795 113 P CB 0.695 32.262 31.700 -0.222 0.000 1.101 114 E N 0.470 120.682 120.200 0.020 0.000 2.229 114 E HA 0.331 4.684 4.350 0.005 0.000 0.283 114 E C -0.802 175.904 176.600 0.177 0.000 1.030 114 E CA -0.405 56.068 56.400 0.121 0.000 0.836 114 E CB 0.290 30.101 29.700 0.184 0.000 1.068 114 E HN 0.241 nan 8.360 nan 0.000 0.401 115 I N 6.038 126.737 120.570 0.216 0.000 2.499 115 I HA 0.337 4.510 4.170 0.005 0.000 0.288 115 I C -0.635 175.722 176.117 0.399 0.000 1.048 115 I CA -0.720 60.716 61.300 0.228 0.000 1.062 115 I CB 0.948 39.044 38.000 0.160 0.000 1.238 115 I HN 0.425 nan 8.210 nan 0.000 0.426 116 F N 4.387 124.523 119.950 0.311 0.000 2.588 116 F HA 0.623 5.153 4.527 0.005 0.000 0.310 116 F C -1.007 174.886 175.800 0.156 0.000 1.082 116 F CA -1.390 56.760 58.000 0.249 0.000 0.929 116 F CB 1.319 40.393 39.000 0.124 0.000 1.254 116 F HN 0.245 nan 8.300 nan 0.000 0.455 117 F N 3.374 123.203 119.950 -0.201 0.000 2.504 117 F HA 0.329 4.858 4.527 0.003 0.000 0.369 117 F C 0.962 176.618 175.800 -0.241 0.000 1.082 117 F CA 0.112 57.633 58.000 -0.798 0.000 1.216 117 F CB 1.143 39.599 39.000 -0.907 0.000 1.108 117 F HN 0.776 nan 8.300 nan 0.000 0.554 118 K N 4.682 124.551 120.400 -0.885 0.000 2.216 118 K HA 0.573 4.896 4.320 0.005 0.000 0.207 118 K C -0.781 175.511 176.600 -0.513 0.000 1.041 118 K CA 0.886 56.927 56.287 -0.409 0.000 0.966 118 K CB 0.378 32.698 32.500 -0.301 0.000 0.955 118 K HN 0.632 nan 8.250 nan 0.000 0.468 119 A N -0.308 122.009 122.820 -0.838 0.000 2.612 119 A HA 0.535 4.857 4.320 0.005 0.000 0.293 119 A C -0.957 176.377 177.584 -0.417 0.000 1.075 119 A CA -0.415 51.343 52.037 -0.466 0.000 0.680 119 A CB 0.767 19.609 19.000 -0.264 0.000 1.279 119 A HN 0.285 nan 8.150 nan 0.000 0.411 120 T N -0.535 113.971 114.554 -0.080 0.000 2.902 120 T HA 0.618 4.971 4.350 0.005 0.000 0.280 120 T C -1.722 172.979 174.700 0.002 0.000 0.992 120 T CA -1.443 60.675 62.100 0.030 0.000 1.015 120 T CB 1.252 70.187 68.868 0.111 0.000 1.044 120 T HN 0.342 nan 8.240 nan 0.000 0.520 121 P HA -0.180 nan 4.420 nan 0.000 0.216 121 P C 1.293 178.633 177.300 0.066 0.000 1.153 121 P CA 1.344 64.478 63.100 0.057 0.000 0.858 121 P CB -0.145 31.594 31.700 0.066 0.000 0.789 122 N N 0.148 118.882 118.700 0.056 0.000 2.520 122 N HA -0.133 4.610 4.740 0.005 0.000 0.185 122 N C 1.515 177.046 175.510 0.035 0.000 1.068 122 N CA 0.700 53.781 53.050 0.052 0.000 0.911 122 N CB -0.613 37.904 38.487 0.051 0.000 0.961 122 N HN 0.215 nan 8.380 nan 0.000 0.446 123 R N -0.567 119.945 120.500 0.019 0.000 2.317 123 R HA 0.232 4.575 4.340 0.005 0.000 0.208 123 R C -0.010 176.274 176.300 -0.027 0.000 0.914 123 R CA -0.103 55.989 56.100 -0.015 0.000 1.060 123 R CB 0.270 30.544 30.300 -0.043 0.000 1.015 123 R HN 0.170 nan 8.270 nan 0.000 0.498 124 C N 1.045 120.359 119.300 0.024 0.000 2.364 124 C HA 0.590 5.053 4.460 0.005 0.000 0.356 124 C C 0.537 175.549 174.990 0.037 0.000 1.201 124 C CA -0.946 58.117 59.018 0.074 0.000 2.227 124 C CB 1.337 29.223 27.740 0.244 0.000 2.387 124 C HN 0.184 nan 8.230 nan 0.000 0.546 125 V N 0.424 120.333 119.914 -0.008 0.000 3.126 125 V HA 1.064 5.187 4.120 0.005 0.000 0.314 125 V C 0.023 175.989 176.094 -0.213 0.000 1.138 125 V CA -0.184 62.064 62.300 -0.087 0.000 1.034 125 V CB 1.333 33.113 31.823 -0.071 0.000 1.075 125 V HN 1.054 nan 8.190 nan 0.000 0.442 126 G N -0.956 107.700 108.800 -0.240 0.000 3.016 126 G HA2 0.499 4.461 3.960 0.005 0.000 0.270 126 G HA3 0.499 4.461 3.960 0.005 0.000 0.270 126 G C -1.038 173.731 174.900 -0.220 0.000 1.352 126 G CA -0.956 43.960 45.100 -0.308 0.000 1.060 126 G HN 1.218 nan 8.290 nan 0.000 0.538 127 H N -0.829 118.070 119.070 -0.286 0.000 3.107 127 H HA 0.354 4.913 4.556 0.004 0.000 0.301 127 H C 1.464 176.448 175.328 -0.573 0.000 0.981 127 H CA 1.933 57.791 56.048 -0.316 0.000 1.443 127 H CB 0.254 29.881 29.762 -0.224 0.000 1.479 127 H HN 1.160 nan 8.280 nan 0.000 0.564 128 G N 3.457 111.609 108.800 -1.079 0.000 2.175 128 G HA2 -0.237 3.726 3.960 0.005 0.000 0.244 128 G HA3 -0.237 3.726 3.960 0.005 0.000 0.244 128 G C 0.087 174.627 174.900 -0.601 0.000 0.982 128 G CA 0.263 44.507 45.100 -1.426 0.000 0.641 128 G HN 0.654 nan 8.290 nan 0.000 0.527 129 E N 0.099 120.073 120.200 -0.377 0.000 2.232 129 E HA 0.678 5.031 4.350 0.005 0.000 0.265 129 E C 0.332 176.850 176.600 -0.137 0.000 1.001 129 E CA -0.339 55.941 56.400 -0.200 0.000 0.870 129 E CB 1.508 31.116 29.700 -0.154 0.000 1.175 129 E HN 0.612 nan 8.360 nan 0.000 0.407 130 A N 2.196 124.969 122.820 -0.079 0.000 2.320 130 A HA 0.385 4.708 4.320 0.005 0.000 0.287 130 A C 0.273 177.840 177.584 -0.028 0.000 1.181 130 A CA -0.501 51.509 52.037 -0.045 0.000 0.831 130 A CB -0.407 18.580 19.000 -0.022 0.000 1.102 130 A HN 0.610 nan 8.150 nan 0.000 0.513 131 I N 0.022 120.581 120.570 -0.018 0.000 3.021 131 I HA 0.746 4.919 4.170 0.005 0.000 0.303 131 I C 0.283 176.427 176.117 0.045 0.000 1.044 131 I CA -0.651 60.654 61.300 0.008 0.000 1.266 131 I CB 1.449 39.453 38.000 0.006 0.000 1.447 131 I HN 0.585 nan 8.210 nan 0.000 0.593 132 A N 3.540 126.426 122.820 0.109 0.000 2.413 132 A HA 0.758 5.081 4.320 0.005 0.000 0.307 132 A C -0.874 176.826 177.584 0.192 0.000 1.087 132 A CA -0.624 51.504 52.037 0.153 0.000 0.750 132 A CB 1.759 20.874 19.000 0.192 0.000 1.296 132 A HN 0.555 nan 8.150 nan 0.000 0.423 133 V N 2.707 122.655 119.914 0.057 0.000 2.384 133 V HA 0.325 4.448 4.120 0.005 0.000 0.287 133 V C 0.512 176.515 176.094 -0.153 0.000 1.020 133 V CA -0.671 61.607 62.300 -0.037 0.000 0.850 133 V CB 1.222 33.028 31.823 -0.028 0.000 0.987 133 V HN 0.965 nan 8.190 nan 0.000 0.436 134 R N 2.377 122.656 120.500 -0.369 0.000 2.697 134 R HA -0.016 4.327 4.340 0.005 0.000 0.265 134 R C 1.698 177.879 176.300 -0.199 0.000 1.009 134 R CA 0.650 56.514 56.100 -0.393 0.000 1.099 134 R CB 0.392 30.378 30.300 -0.524 0.000 0.965 134 R HN 0.960 nan 8.270 nan 0.000 0.428 135 S N 0.785 116.394 115.700 -0.151 0.000 2.419 135 S HA -0.148 4.325 4.470 0.005 0.000 0.233 135 S C 0.913 175.460 174.600 -0.089 0.000 1.016 135 S CA 1.427 59.570 58.200 -0.095 0.000 0.974 135 S CB -0.037 63.119 63.200 -0.073 0.000 0.786 135 S HN 0.781 nan 8.310 nan 0.000 0.492 136 D N 0.605 120.937 120.400 -0.113 0.000 2.463 136 D HA 0.288 4.931 4.640 0.005 0.000 0.224 136 D C -0.118 176.126 176.300 -0.094 0.000 1.174 136 D CA -0.295 53.647 54.000 -0.096 0.000 0.829 136 D CB -0.031 40.705 40.800 -0.106 0.000 0.993 136 D HN 0.261 nan 8.370 nan 0.000 0.497 137 S N -0.112 115.531 115.700 -0.095 0.000 2.498 137 S HA 0.262 4.735 4.470 0.005 0.000 0.317 137 S C 0.455 175.049 174.600 -0.011 0.000 1.090 137 S CA -0.576 57.583 58.200 -0.068 0.000 1.089 137 S CB 1.397 64.525 63.200 -0.119 0.000 0.997 137 S HN 0.092 nan 8.310 nan 0.000 0.470 138 E N 3.013 123.240 120.200 0.044 0.000 2.452 138 E HA 0.085 4.438 4.350 0.005 0.000 0.197 138 E C -0.793 175.928 176.600 0.202 0.000 1.022 138 E CA 0.021 56.473 56.400 0.087 0.000 0.890 138 E CB 0.459 30.202 29.700 0.071 0.000 0.918 138 E HN 0.653 nan 8.360 nan 0.000 0.496 139 W N 1.610 122.889 121.300 -0.034 0.000 2.409 139 W HA 0.275 4.938 4.660 0.006 0.000 0.285 139 W C -1.444 175.057 176.519 -0.030 0.000 1.030 139 W CA -0.653 56.679 57.345 -0.022 0.000 1.330 139 W CB 0.727 30.176 29.460 -0.017 0.000 1.236 139 W HN -0.379 nan 8.180 nan 0.000 0.341 140 T N 5.836 120.321 114.554 -0.115 0.000 2.797 140 T HA 0.671 5.023 4.350 0.005 0.000 0.279 140 T C -0.465 174.098 174.700 -0.227 0.000 0.991 140 T CA -0.404 61.563 62.100 -0.221 0.000 0.979 140 T CB 1.236 70.050 68.868 -0.090 0.000 0.943 140 T HN 0.196 nan 8.240 nan 0.000 0.444 141 L N 4.995 126.030 121.223 -0.314 0.000 2.354 141 L HA 0.578 4.921 4.340 0.005 0.000 0.269 141 L C -2.255 174.531 176.870 -0.140 0.000 1.005 141 L CA -2.639 52.062 54.840 -0.232 0.000 0.819 141 L CB 2.504 44.361 42.059 -0.335 0.000 1.311 141 L HN 0.364 nan 8.230 nan 0.000 0.423 142 P HA 0.204 nan 4.420 nan 0.000 0.284 142 P C -1.374 175.894 177.300 -0.054 0.000 1.253 142 P CA -0.463 62.609 63.100 -0.047 0.000 0.800 142 P CB 0.976 32.669 31.700 -0.013 0.000 0.961 143 E N 3.864 124.050 120.200 -0.023 0.000 2.183 143 E HA 0.252 4.605 4.350 0.005 0.000 0.250 143 E C -2.203 174.413 176.600 0.027 0.000 0.901 143 E CA -2.252 54.145 56.400 -0.007 0.000 0.741 143 E CB 1.071 30.775 29.700 0.006 0.000 1.182 143 E HN 0.366 nan 8.360 nan 0.000 0.425 144 P HA 0.026 nan 4.420 nan 0.000 0.270 144 P C -0.742 176.592 177.300 0.056 0.000 1.242 144 P CA 0.319 63.447 63.100 0.047 0.000 0.768 144 P CB 0.778 32.507 31.700 0.048 0.000 0.820 145 E N 1.760 122.008 120.200 0.079 0.000 2.356 145 E HA 0.383 4.736 4.350 0.005 0.000 0.275 145 E C -0.966 175.698 176.600 0.107 0.000 0.904 145 E CA -1.232 55.232 56.400 0.107 0.000 0.757 145 E CB 1.972 31.740 29.700 0.112 0.000 1.232 145 E HN 0.241 nan 8.360 nan 0.000 0.442 146 L N 1.963 123.262 121.223 0.126 0.000 2.319 146 L HA 0.554 4.897 4.340 0.005 0.000 0.280 146 L C -0.949 175.982 176.870 0.103 0.000 1.099 146 L CA 0.182 55.092 54.840 0.118 0.000 0.828 146 L CB 0.637 42.764 42.059 0.112 0.000 1.150 146 L HN 0.644 nan 8.230 nan 0.000 0.442 147 A N 5.153 128.030 122.820 0.094 0.000 2.365 147 A HA 0.764 5.087 4.320 0.005 0.000 0.318 147 A C -0.976 176.606 177.584 -0.003 0.000 1.091 147 A CA -0.348 51.706 52.037 0.028 0.000 0.763 147 A CB 1.600 20.594 19.000 -0.011 0.000 1.248 147 A HN 0.929 nan 8.150 nan 0.000 0.442 148 V N 0.332 120.192 119.914 -0.089 0.000 2.581 148 V HA 0.768 4.891 4.120 0.005 0.000 0.303 148 V C -0.174 175.805 176.094 -0.192 0.000 1.041 148 V CA -0.805 61.366 62.300 -0.214 0.000 0.907 148 V CB 1.180 32.843 31.823 -0.267 0.000 0.994 148 V HN 0.593 nan 8.190 nan 0.000 0.442 149 V N 5.405 125.192 119.914 -0.211 0.000 2.432 149 V HA 0.470 4.592 4.120 0.005 0.000 0.275 149 V C -0.094 175.909 176.094 -0.152 0.000 1.043 149 V CA -0.280 61.923 62.300 -0.162 0.000 0.925 149 V CB 0.953 32.701 31.823 -0.125 0.000 0.985 149 V HN 0.683 nan 8.190 nan 0.000 0.466 150 L N 4.584 125.735 121.223 -0.120 0.000 2.333 150 L HA 0.634 4.977 4.340 0.005 0.000 0.269 150 L C -0.021 176.804 176.870 -0.075 0.000 1.010 150 L CA -0.540 54.238 54.840 -0.103 0.000 0.818 150 L CB 1.851 43.848 42.059 -0.104 0.000 1.306 150 L HN 0.848 nan 8.230 nan 0.000 0.430 151 D N -1.069 119.292 120.400 -0.065 0.000 2.478 151 D HA 0.218 4.861 4.640 0.005 0.000 0.263 151 D C 0.929 177.199 176.300 -0.051 0.000 1.153 151 D CA -0.026 53.945 54.000 -0.048 0.000 1.038 151 D CB 0.418 41.196 40.800 -0.038 0.000 1.120 151 D HN 0.433 nan 8.370 nan 0.000 0.564 152 S N -0.625 115.051 115.700 -0.040 0.000 2.442 152 S HA -0.206 4.267 4.470 0.005 0.000 0.236 152 S C 0.999 175.568 174.600 -0.052 0.000 1.007 152 S CA 1.010 59.185 58.200 -0.042 0.000 0.965 152 S CB -0.918 62.264 63.200 -0.029 0.000 0.773 152 S HN 0.584 nan 8.310 nan 0.000 0.504 153 N N 0.872 119.542 118.700 -0.049 0.000 2.336 153 N HA 0.340 5.083 4.740 0.005 0.000 0.189 153 N C 0.969 176.442 175.510 -0.062 0.000 1.113 153 N CA 0.301 53.320 53.050 -0.052 0.000 0.858 153 N CB 0.225 38.688 38.487 -0.041 0.000 0.970 153 N HN 0.587 nan 8.380 nan 0.000 0.471 154 G N 1.426 110.184 108.800 -0.070 0.000 2.136 154 G HA2 -0.321 3.642 3.960 0.005 0.000 0.242 154 G HA3 -0.321 3.642 3.960 0.005 0.000 0.242 154 G C 0.026 174.884 174.900 -0.069 0.000 0.989 154 G CA -0.159 44.893 45.100 -0.079 0.000 0.682 154 G HN 0.335 nan 8.290 nan 0.000 0.522 155 K N 0.481 120.845 120.400 -0.060 0.000 2.298 155 K HA 0.508 4.831 4.320 0.005 0.000 0.280 155 K C 0.745 177.299 176.600 -0.076 0.000 1.032 155 K CA -0.796 55.458 56.287 -0.054 0.000 0.958 155 K CB 0.220 32.697 32.500 -0.039 0.000 0.978 155 K HN 0.229 nan 8.250 nan 0.000 0.472 156 I N 6.626 127.141 120.570 -0.091 0.000 2.505 156 I HA -0.075 4.098 4.170 0.005 0.000 0.287 156 I C 1.063 177.098 176.117 -0.136 0.000 1.104 156 I CA 0.079 61.283 61.300 -0.161 0.000 1.387 156 I CB 0.474 38.338 38.000 -0.226 0.000 1.404 156 I HN 0.633 nan 8.210 nan 0.000 0.528 157 L N 6.097 127.237 121.223 -0.140 0.000 2.416 157 L HA 0.367 4.710 4.340 0.005 0.000 0.216 157 L C 1.078 177.891 176.870 -0.095 0.000 1.098 157 L CA 0.119 54.911 54.840 -0.080 0.000 0.840 157 L CB -0.196 41.828 42.059 -0.059 0.000 0.981 157 L HN 0.823 nan 8.230 nan 0.000 0.462 158 G N -1.957 106.716 108.800 -0.212 0.000 2.349 158 G HA2 0.369 4.332 3.960 0.005 0.000 0.294 158 G HA3 0.369 4.332 3.960 0.005 0.000 0.294 158 G C -2.171 172.506 174.900 -0.372 0.000 1.380 158 G CA -0.616 44.369 45.100 -0.191 0.000 0.811 158 G HN -0.208 nan 8.290 nan 0.000 0.519 159 Y N -0.880 119.415 120.300 -0.009 0.000 2.524 159 Y HA 0.824 5.378 4.550 0.006 0.000 0.344 159 Y C 0.656 176.567 175.900 0.019 0.000 1.012 159 Y CA -0.536 57.561 58.100 -0.006 0.000 1.068 159 Y CB 2.907 41.360 38.460 -0.012 0.000 1.249 159 Y HN 0.714 nan 8.280 nan 0.000 0.468 160 T N 1.719 116.384 114.554 0.185 0.000 2.792 160 T HA 0.590 4.943 4.350 0.005 0.000 0.303 160 T C -1.375 173.414 174.700 0.148 0.000 1.310 160 T CA -0.634 61.564 62.100 0.162 0.000 1.007 160 T CB 0.835 69.816 68.868 0.188 0.000 1.335 160 T HN 0.474 nan 8.240 nan 0.000 0.504 161 I N 2.924 123.582 120.570 0.147 0.000 2.395 161 I HA 0.476 4.649 4.170 0.005 0.000 0.289 161 I C 0.148 176.361 176.117 0.159 0.000 1.023 161 I CA -0.267 61.111 61.300 0.130 0.000 1.350 161 I CB 1.200 39.267 38.000 0.111 0.000 1.409 161 I HN 0.527 nan 8.210 nan 0.000 0.507 162 M N 5.902 125.579 119.600 0.128 0.000 2.395 162 M HA 0.371 4.853 4.480 0.005 0.000 0.307 162 M C -1.593 174.763 176.300 0.095 0.000 1.091 162 M CA -0.603 54.775 55.300 0.130 0.000 0.919 162 M CB 1.923 34.571 32.600 0.080 0.000 1.662 162 M HN 0.411 nan 8.290 nan 0.000 0.440 163 D N 3.182 123.636 120.400 0.089 0.000 2.412 163 D HA 0.162 4.805 4.640 0.005 0.000 0.224 163 D C -1.373 174.949 176.300 0.037 0.000 1.093 163 D CA -0.006 54.027 54.000 0.056 0.000 0.850 163 D CB 1.005 41.831 40.800 0.043 0.000 1.046 163 D HN 0.600 nan 8.370 nan 0.000 0.507 164 D N 3.823 124.246 120.400 0.039 0.000 2.453 164 D HA 0.080 4.723 4.640 0.005 0.000 0.223 164 D C -0.529 175.776 176.300 0.008 0.000 1.183 164 D CA -0.468 53.554 54.000 0.036 0.000 0.933 164 D CB 0.404 41.264 40.800 0.099 0.000 1.038 164 D HN -0.017 nan 8.370 nan 0.000 0.513 165 V N 3.411 123.313 119.914 -0.020 0.000 2.470 165 V HA 0.239 4.361 4.120 0.005 0.000 0.276 165 V C 0.361 176.468 176.094 0.021 0.000 1.040 165 V CA -0.180 62.117 62.300 -0.005 0.000 1.008 165 V CB 0.814 32.644 31.823 0.011 0.000 0.990 165 V HN 0.516 nan 8.190 nan 0.000 0.477 166 S N 3.727 119.417 115.700 -0.016 0.000 2.605 166 S HA 0.614 5.087 4.470 0.005 0.000 0.308 166 S C 0.305 174.833 174.600 -0.120 0.000 1.113 166 S CA -0.457 57.713 58.200 -0.049 0.000 1.049 166 S CB 1.736 64.862 63.200 -0.124 0.000 1.001 166 S HN 0.979 nan 8.310 nan 0.000 0.480 167 A N 3.683 126.463 122.820 -0.067 0.000 2.981 167 A HA 0.201 4.524 4.320 0.005 0.000 0.280 167 A C 1.527 178.978 177.584 -0.222 0.000 1.743 167 A CA -0.337 51.610 52.037 -0.149 0.000 1.430 167 A CB -0.233 18.689 19.000 -0.130 0.000 1.085 167 A HN 0.688 nan 8.150 nan 0.000 0.597 168 R N 1.418 121.654 120.500 -0.439 0.000 2.159 168 R HA -0.158 4.185 4.340 0.005 0.000 0.237 168 R C 1.283 177.398 176.300 -0.309 0.000 1.131 168 R CA 1.650 57.392 56.100 -0.596 0.000 0.982 168 R CB -0.239 29.228 30.300 -1.389 0.000 0.868 168 R HN 0.913 nan 8.270 nan 0.000 0.453 169 D N 0.253 120.613 120.400 -0.066 0.000 2.178 169 D HA -0.149 4.494 4.640 0.005 0.000 0.202 169 D C 1.982 178.297 176.300 0.025 0.000 0.974 169 D CA 0.791 54.877 54.000 0.144 0.000 0.841 169 D CB -0.511 40.430 40.800 0.234 0.000 0.953 169 D HN 0.232 nan 8.370 nan 0.000 0.478 170 L N 0.325 121.543 121.223 -0.009 0.000 2.109 170 L HA -0.038 4.305 4.340 0.005 0.000 0.207 170 L C 2.815 179.749 176.870 0.107 0.000 1.086 170 L CA 1.048 55.909 54.840 0.035 0.000 0.760 170 L CB -0.521 41.522 42.059 -0.027 0.000 0.910 170 L HN 0.058 nan 8.230 nan 0.000 0.437 171 E N 0.931 121.138 120.200 0.013 0.000 2.051 171 E HA -0.234 4.119 4.350 0.005 0.000 0.192 171 E C 2.239 178.841 176.600 0.003 0.000 0.991 171 E CA 1.246 57.654 56.400 0.014 0.000 0.799 171 E CB 0.023 29.694 29.700 -0.049 0.000 0.748 171 E HN 0.423 nan 8.360 nan 0.000 0.449 172 A N 0.934 123.688 122.820 -0.109 0.000 1.972 172 A HA -0.217 4.106 4.320 0.005 0.000 0.219 172 A C 1.989 179.535 177.584 -0.063 0.000 1.169 172 A CA 1.598 53.492 52.037 -0.238 0.000 0.635 172 A CB -0.507 18.015 19.000 -0.797 0.000 0.810 172 A HN 0.407 nan 8.150 nan 0.000 0.446 173 E N -0.867 119.344 120.200 0.018 0.000 2.077 173 E HA -0.133 4.219 4.350 0.005 0.000 0.193 173 E C 0.062 176.704 176.600 0.069 0.000 0.989 173 E CA 0.905 57.366 56.400 0.101 0.000 0.800 173 E CB 0.112 29.935 29.700 0.205 0.000 0.746 173 E HN 0.533 nan 8.360 nan 0.000 0.452 174 N N -2.048 116.662 118.700 0.016 0.000 2.864 174 N HA 0.031 4.774 4.740 0.005 0.000 0.247 174 N C -2.593 172.820 175.510 -0.163 0.000 1.071 174 N CA -0.985 51.952 53.050 -0.188 0.000 1.056 174 N CB 1.669 39.803 38.487 -0.588 0.000 1.661 174 N HN -0.239 nan 8.380 nan 0.000 0.570 175 P HA -0.057 nan 4.420 nan 0.000 0.221 175 P C 1.365 178.610 177.300 -0.092 0.000 1.145 175 P CA 0.816 63.878 63.100 -0.063 0.000 0.795 175 P CB 0.544 32.190 31.700 -0.090 0.000 0.775 176 L N -2.449 118.663 121.223 -0.184 0.000 2.465 176 L HA -0.058 4.285 4.340 0.005 0.000 0.224 176 L C 1.800 178.644 176.870 -0.044 0.000 1.145 176 L CA 0.729 55.479 54.840 -0.149 0.000 0.834 176 L CB -0.850 41.086 42.059 -0.205 0.000 0.944 176 L HN -0.068 nan 8.230 nan 0.000 0.451 177 Y N -1.061 119.232 120.300 -0.012 0.000 2.490 177 Y HA 0.008 4.561 4.550 0.005 0.000 0.281 177 Y C 1.831 177.716 175.900 -0.025 0.000 1.174 177 Y CA -0.609 57.481 58.100 -0.016 0.000 1.295 177 Y CB -0.434 38.015 38.460 -0.019 0.000 1.062 177 Y HN 0.063 nan 8.280 nan 0.000 0.522 178 L N 1.414 122.690 121.223 0.089 0.000 2.013 178 L HA -0.159 4.184 4.340 0.005 0.000 0.212 178 L C -0.660 176.213 176.870 0.003 0.000 1.073 178 L CA 2.074 56.916 54.840 0.003 0.000 0.753 178 L CB -1.319 40.703 42.059 -0.062 0.000 0.890 178 L HN 0.020 nan 8.230 nan 0.000 0.432 179 P HA -0.197 nan 4.420 nan 0.000 0.216 179 P C 1.357 178.709 177.300 0.087 0.000 1.150 179 P CA 1.494 64.635 63.100 0.068 0.000 0.837 179 P CB -0.080 31.668 31.700 0.079 0.000 0.786 180 Q N -0.524 119.328 119.800 0.086 0.000 2.167 180 Q HA -0.098 4.244 4.340 0.005 0.000 0.202 180 Q C 2.220 178.264 176.000 0.074 0.000 0.970 180 Q CA 1.839 57.681 55.803 0.065 0.000 0.855 180 Q CB -0.525 28.217 28.738 0.007 0.000 0.911 180 Q HN 0.348 nan 8.270 nan 0.000 0.438 181 S N -0.150 115.587 115.700 0.061 0.000 2.489 181 S HA 0.016 4.488 4.470 0.005 0.000 0.228 181 S C 1.654 176.345 174.600 0.152 0.000 0.995 181 S CA 0.464 58.694 58.200 0.050 0.000 0.934 181 S CB 0.226 63.421 63.200 -0.008 0.000 0.771 181 S HN 0.125 nan 8.310 nan 0.000 0.522 182 K N 0.347 120.821 120.400 0.124 0.000 2.387 182 K HA 0.416 4.739 4.320 0.005 0.000 0.197 182 K C 0.083 176.696 176.600 0.021 0.000 1.127 182 K CA 0.275 56.601 56.287 0.065 0.000 0.950 182 K CB 0.468 32.949 32.500 -0.033 0.000 1.017 182 K HN 0.425 nan 8.250 nan 0.000 0.519 183 I N 2.504 123.139 120.570 0.109 0.000 2.371 183 I HA 0.248 4.421 4.170 0.005 0.000 0.282 183 I C -0.810 175.402 176.117 0.158 0.000 1.031 183 I CA -0.994 60.333 61.300 0.046 0.000 1.180 183 I CB 0.549 38.609 38.000 0.101 0.000 1.336 183 I HN 0.034 nan 8.210 nan 0.000 0.467 184 Y N 3.878 124.183 120.300 0.008 0.000 2.788 184 Y HA 0.763 5.316 4.550 0.005 0.000 0.335 184 Y C -0.594 175.309 175.900 0.005 0.000 1.287 184 Y CA -1.818 56.285 58.100 0.004 0.000 1.068 184 Y CB 0.630 39.085 38.460 -0.009 0.000 1.340 184 Y HN 0.375 nan 8.280 nan 0.000 0.449 185 A N 0.982 123.927 122.820 0.209 0.000 2.491 185 A HA 0.457 4.780 4.320 0.005 0.000 0.261 185 A C 1.280 178.924 177.584 0.100 0.000 1.101 185 A CA 0.638 52.739 52.037 0.107 0.000 0.772 185 A CB -1.479 17.585 19.000 0.108 0.000 1.043 185 A HN 2.311 nan 8.150 nan 0.000 0.501 186 G N 0.907 109.693 108.800 -0.023 0.000 2.176 186 G HA2 -0.299 3.663 3.960 0.005 0.000 0.252 186 G HA3 -0.299 3.663 3.960 0.005 0.000 0.252 186 G C 0.906 175.708 174.900 -0.164 0.000 1.024 186 G CA 0.817 45.895 45.100 -0.037 0.000 0.755 186 G HN 2.187 nan 8.290 nan 0.000 0.507 187 C N -1.773 117.248 119.300 -0.466 0.000 2.626 187 C HA 0.683 5.145 4.460 0.005 0.000 0.266 187 C C 1.274 176.068 174.990 -0.326 0.000 1.317 187 C CA -0.610 57.933 59.018 -0.792 0.000 1.716 187 C CB -1.248 25.707 27.740 -1.309 0.000 1.819 187 C HN 1.188 nan 8.230 nan 0.000 0.578 188 C N 1.638 120.835 119.300 -0.171 0.000 2.701 188 C HA 0.787 5.250 4.460 0.005 0.000 0.336 188 C C -0.323 174.687 174.990 0.034 0.000 1.123 188 C CA 0.507 59.492 59.018 -0.056 0.000 1.326 188 C CB 0.644 28.348 27.740 -0.060 0.000 1.833 188 C HN 0.863 nan 8.230 nan 0.000 0.473 189 A N 4.627 127.496 122.820 0.081 0.000 2.449 189 A HA 0.995 5.318 4.320 0.005 0.000 0.302 189 A C -1.068 176.645 177.584 0.215 0.000 1.048 189 A CA -0.432 51.658 52.037 0.088 0.000 0.708 189 A CB 1.004 20.007 19.000 0.005 0.000 1.274 189 A HN 1.630 nan 8.150 nan 0.000 0.410 190 F N -0.188 119.759 119.950 -0.005 0.000 2.645 190 F HA 0.920 5.449 4.527 0.002 0.000 0.310 190 F C 0.262 176.082 175.800 0.032 0.000 1.102 190 F CA -0.165 57.842 58.000 0.012 0.000 0.952 190 F CB 1.187 40.187 39.000 -0.001 0.000 1.326 190 F HN 1.778 nan 8.300 nan 0.000 0.456 191 G N 0.911 109.794 108.800 0.138 0.000 2.250 191 G HA2 0.110 4.073 3.960 0.005 0.000 0.252 191 G HA3 0.110 4.073 3.960 0.005 0.000 0.252 191 G C -2.922 172.015 174.900 0.062 0.000 1.325 191 G CA -0.255 44.873 45.100 0.048 0.000 1.091 191 G HN 0.580 nan 8.290 nan 0.000 0.476 192 P HA 0.169 nan 4.420 nan 0.000 0.229 192 P C 0.843 178.161 177.300 0.030 0.000 1.160 192 P CA 1.848 64.887 63.100 -0.102 0.000 0.777 192 P CB 0.057 31.492 31.700 -0.443 0.000 0.814 193 V N -3.528 116.438 119.914 0.087 0.000 3.126 193 V HA 0.584 4.707 4.120 0.005 0.000 0.314 193 V C -0.433 175.748 176.094 0.144 0.000 1.138 193 V CA -1.564 60.830 62.300 0.156 0.000 1.034 193 V CB 2.300 34.226 31.823 0.172 0.000 1.075 193 V HN -0.289 nan 8.190 nan 0.000 0.442 194 I N 2.653 123.302 120.570 0.132 0.000 2.354 194 I HA 0.481 4.654 4.170 0.005 0.000 0.286 194 I C -0.086 176.070 176.117 0.065 0.000 1.007 194 I CA -0.973 60.389 61.300 0.105 0.000 1.167 194 I CB 1.823 39.874 38.000 0.086 0.000 1.320 194 I HN 0.741 nan 8.210 nan 0.000 0.458 195 V N 2.726 122.692 119.914 0.086 0.000 2.649 195 V HA 0.477 4.600 4.120 0.005 0.000 0.292 195 V C 0.633 176.767 176.094 0.067 0.000 1.055 195 V CA -0.448 61.890 62.300 0.063 0.000 1.023 195 V CB 0.918 32.791 31.823 0.084 0.000 0.992 195 V HN 0.812 nan 8.190 nan 0.000 0.480 196 T N 1.282 115.823 114.554 -0.022 0.000 2.898 196 T HA 0.165 4.518 4.350 0.005 0.000 0.301 196 T C 1.330 176.113 174.700 0.139 0.000 1.049 196 T CA 0.447 62.535 62.100 -0.020 0.000 1.095 196 T CB 1.153 69.858 68.868 -0.271 0.000 0.976 196 T HN 0.979 nan 8.240 nan 0.000 0.539 197 S N 1.293 117.102 115.700 0.180 0.000 2.392 197 S HA -0.212 4.261 4.470 0.005 0.000 0.232 197 S C 1.645 176.385 174.600 0.233 0.000 1.041 197 S CA 1.987 60.348 58.200 0.269 0.000 1.026 197 S CB -0.889 62.414 63.200 0.172 0.000 0.845 197 S HN 0.957 nan 8.310 nan 0.000 0.465 198 D N 0.133 120.652 120.400 0.198 0.000 2.363 198 D HA -0.035 4.608 4.640 0.005 0.000 0.220 198 D C 1.460 177.823 176.300 0.106 0.000 0.994 198 D CA 0.416 54.508 54.000 0.153 0.000 0.890 198 D CB -0.486 40.425 40.800 0.185 0.000 0.906 198 D HN 0.415 nan 8.370 nan 0.000 0.530 199 E N -0.019 120.237 120.200 0.092 0.000 2.371 199 E HA 0.123 4.476 4.350 0.005 0.000 0.194 199 E C 0.485 177.087 176.600 0.002 0.000 1.012 199 E CA 0.228 56.654 56.400 0.044 0.000 0.860 199 E CB 0.823 30.543 29.700 0.032 0.000 0.811 199 E HN 0.461 nan 8.360 nan 0.000 0.502 200 I N 1.683 122.239 120.570 -0.025 0.000 2.411 200 I HA 0.107 4.279 4.170 0.005 0.000 0.284 200 I C 1.130 177.203 176.117 -0.073 0.000 1.012 200 I CA -0.468 60.758 61.300 -0.123 0.000 1.119 200 I CB 1.627 39.399 38.000 -0.380 0.000 1.261 200 I HN -0.326 nan 8.210 nan 0.000 0.448 201 K N 2.957 123.333 120.400 -0.040 0.000 2.057 201 K HA -0.021 4.302 4.320 0.005 0.000 0.206 201 K C 0.546 177.144 176.600 -0.004 0.000 1.050 201 K CA 1.167 57.452 56.287 -0.004 0.000 0.935 201 K CB -0.134 32.370 32.500 0.007 0.000 0.715 201 K HN 0.452 nan 8.250 nan 0.000 0.439 202 N N 0.266 118.948 118.700 -0.030 0.000 2.540 202 N HA 0.134 4.877 4.740 0.005 0.000 0.275 202 N C -2.306 173.152 175.510 -0.087 0.000 1.053 202 N CA -1.898 51.151 53.050 -0.002 0.000 0.876 202 N CB 1.729 40.246 38.487 0.050 0.000 1.284 202 N HN -0.218 nan 8.380 nan 0.000 0.518 203 P HA -0.061 nan 4.420 nan 0.000 0.226 203 P C 0.086 177.160 177.300 -0.376 0.000 1.153 203 P CA 1.026 63.889 63.100 -0.395 0.000 0.777 203 P CB 0.050 31.472 31.700 -0.463 0.000 0.794 204 Y N -0.666 119.626 120.300 -0.014 0.000 2.583 204 Y HA 0.321 4.874 4.550 0.005 0.000 0.294 204 Y C 1.173 177.082 175.900 0.016 0.000 1.170 204 Y CA -0.088 58.018 58.100 0.010 0.000 1.265 204 Y CB 0.225 38.691 38.460 0.010 0.000 1.119 204 Y HN -0.108 nan 8.280 nan 0.000 0.522 205 S N 1.205 116.952 115.700 0.079 0.000 2.407 205 S HA 0.506 4.979 4.470 0.005 0.000 0.166 205 S C -1.163 173.447 174.600 0.016 0.000 1.445 205 S CA -0.361 57.874 58.200 0.059 0.000 1.260 205 S CB -0.629 62.603 63.200 0.053 0.000 1.401 205 S HN 0.261 nan 8.310 nan 0.000 0.379 206 L N 1.440 122.674 121.223 0.019 0.000 2.431 206 L HA 0.611 4.954 4.340 0.005 0.000 0.266 206 L C -0.958 175.930 176.870 0.029 0.000 0.978 206 L CA -0.917 53.924 54.840 0.001 0.000 0.822 206 L CB 2.028 44.063 42.059 -0.039 0.000 1.310 206 L HN 0.238 nan 8.230 nan 0.000 0.409 207 D N 3.881 124.295 120.400 0.022 0.000 2.347 207 D HA 0.416 5.059 4.640 0.005 0.000 0.235 207 D C -0.295 176.023 176.300 0.029 0.000 1.149 207 D CA 0.074 54.091 54.000 0.028 0.000 0.850 207 D CB 1.657 42.469 40.800 0.020 0.000 1.061 207 D HN 0.258 nan 8.370 nan 0.000 0.487 208 I N 1.899 122.490 120.570 0.035 0.000 2.331 208 I HA 0.189 4.362 4.170 0.005 0.000 0.292 208 I C 0.269 176.405 176.117 0.032 0.000 0.998 208 I CA -0.185 61.136 61.300 0.036 0.000 1.267 208 I CB 1.369 39.391 38.000 0.038 0.000 1.386 208 I HN 0.019 nan 8.210 nan 0.000 0.476 209 T N 7.013 121.592 114.554 0.041 0.000 2.879 209 T HA 0.463 4.816 4.350 0.005 0.000 0.290 209 T C -0.710 174.033 174.700 0.071 0.000 0.993 209 T CA -0.442 61.684 62.100 0.044 0.000 0.975 209 T CB 1.759 70.644 68.868 0.029 0.000 0.981 209 T HN 0.248 nan 8.240 nan 0.000 0.439 210 L N 3.180 124.467 121.223 0.108 0.000 2.317 210 L HA 0.718 5.061 4.340 0.005 0.000 0.281 210 L C -0.751 176.233 176.870 0.190 0.000 1.024 210 L CA -0.167 54.773 54.840 0.166 0.000 0.810 210 L CB 0.898 43.098 42.059 0.236 0.000 1.240 210 L HN 0.521 nan 8.230 nan 0.000 0.427 211 K N 6.210 126.717 120.400 0.177 0.000 2.601 211 K HA 0.526 4.849 4.320 0.005 0.000 0.249 211 K C -1.454 175.263 176.600 0.194 0.000 0.966 211 K CA -0.369 56.022 56.287 0.172 0.000 0.827 211 K CB 1.758 34.316 32.500 0.098 0.000 1.178 211 K HN 0.544 nan 8.250 nan 0.000 0.437 212 I N 3.137 123.868 120.570 0.268 0.000 2.321 212 I HA 0.278 4.450 4.170 0.005 0.000 0.291 212 I C -0.422 175.835 176.117 0.233 0.000 0.998 212 I CA -1.124 60.323 61.300 0.246 0.000 1.227 212 I CB 1.561 39.753 38.000 0.320 0.000 1.368 212 I HN 0.136 nan 8.210 nan 0.000 0.466 213 V N 7.068 127.070 119.914 0.147 0.000 2.357 213 V HA 0.404 4.527 4.120 0.005 0.000 0.284 213 V C 0.023 176.153 176.094 0.059 0.000 1.018 213 V CA -0.630 61.736 62.300 0.111 0.000 0.841 213 V CB 1.507 33.375 31.823 0.075 0.000 0.991 213 V HN 0.657 nan 8.190 nan 0.000 0.437 214 R N 3.712 124.240 120.500 0.046 0.000 2.275 214 R HA 0.394 4.736 4.340 0.005 0.000 0.326 214 R C 0.016 176.306 176.300 -0.018 0.000 0.973 214 R CA -0.308 55.765 56.100 -0.045 0.000 0.854 214 R CB 0.386 30.564 30.300 -0.204 0.000 1.156 214 R HN 0.835 nan 8.270 nan 0.000 0.487 215 E N 2.934 123.123 120.200 -0.018 0.000 2.228 215 E HA -0.269 4.084 4.350 0.005 0.000 0.213 215 E C 0.570 177.174 176.600 0.007 0.000 1.282 215 E CA 0.702 57.097 56.400 -0.009 0.000 0.707 215 E CB -1.039 28.651 29.700 -0.017 0.000 1.150 215 E HN 1.188 nan 8.360 nan 0.000 0.362 216 G N 0.582 109.390 108.800 0.014 0.000 2.245 216 G HA2 -0.424 3.539 3.960 0.005 0.000 0.264 216 G HA3 -0.424 3.539 3.960 0.005 0.000 0.264 216 G C 0.355 175.276 174.900 0.036 0.000 0.985 216 G CA 0.567 45.679 45.100 0.020 0.000 0.625 216 G HN 0.424 nan 8.290 nan 0.000 0.536 217 R N 0.730 121.260 120.500 0.051 0.000 2.265 217 R HA 0.467 4.810 4.340 0.005 0.000 0.314 217 R C 0.101 176.474 176.300 0.122 0.000 1.053 217 R CA -0.449 55.700 56.100 0.081 0.000 0.931 217 R CB 0.818 31.176 30.300 0.096 0.000 1.024 217 R HN 0.080 nan 8.270 nan 0.000 0.457 218 V N 7.721 127.699 119.914 0.106 0.000 2.377 218 V HA -0.037 4.086 4.120 0.005 0.000 0.254 218 V C 1.020 177.221 176.094 0.179 0.000 1.060 218 V CA 0.402 62.772 62.300 0.118 0.000 1.068 218 V CB -0.320 31.534 31.823 0.050 0.000 1.113 218 V HN 0.812 nan 8.190 nan 0.000 0.484 219 F N 4.971 124.968 119.950 0.079 0.000 2.293 219 F HA 0.218 4.748 4.527 0.005 0.000 0.297 219 F C 0.640 176.557 175.800 0.195 0.000 1.089 219 F CA 0.545 58.611 58.000 0.111 0.000 1.377 219 F CB 0.417 39.482 39.000 0.109 0.000 1.051 219 F HN 0.416 nan 8.300 nan 0.000 0.511 220 F N 0.632 120.597 119.950 0.025 0.000 2.615 220 F HA 0.377 4.907 4.527 0.005 0.000 0.312 220 F C -1.287 174.515 175.800 0.004 0.000 1.119 220 F CA -0.774 57.194 58.000 -0.054 0.000 0.979 220 F CB 1.216 40.191 39.000 -0.042 0.000 1.266 220 F HN -0.204 nan 8.300 nan 0.000 0.444 221 E N 3.638 123.338 120.200 -0.834 0.000 2.278 221 E HA 0.664 5.017 4.350 0.005 0.000 0.272 221 E C -1.376 174.711 176.600 -0.854 0.000 0.890 221 E CA -0.862 55.192 56.400 -0.577 0.000 0.770 221 E CB 2.022 31.566 29.700 -0.259 0.000 1.212 221 E HN 1.000 nan 8.360 nan 0.000 0.415 222 G N 1.373 109.903 108.800 -0.450 0.000 2.718 222 G HA2 0.569 4.532 3.960 0.005 0.000 0.295 222 G HA3 0.569 4.532 3.960 0.005 0.000 0.295 222 G C -1.348 173.545 174.900 -0.012 0.000 1.421 222 G CA -0.431 44.544 45.100 -0.210 0.000 0.902 222 G HN 0.512 nan 8.290 nan 0.000 0.501 223 S N -1.241 114.450 115.700 -0.015 0.000 2.537 223 S HA 0.820 5.293 4.470 0.005 0.000 0.270 223 S C -1.542 173.056 174.600 -0.003 0.000 1.142 223 S CA -0.833 57.368 58.200 0.002 0.000 0.870 223 S CB 2.006 65.204 63.200 -0.004 0.000 1.112 223 S HN 1.717 nan 8.310 nan 0.000 0.466 224 V N 2.028 121.938 119.914 -0.007 0.000 2.971 224 V HA 0.585 4.708 4.120 0.005 0.000 0.309 224 V C -1.164 174.945 176.094 0.025 0.000 1.130 224 V CA -0.803 61.491 62.300 -0.009 0.000 0.964 224 V CB 2.116 33.893 31.823 -0.077 0.000 1.029 224 V HN 1.082 nan 8.190 nan 0.000 0.427 225 N N 1.757 120.496 118.700 0.065 0.000 2.508 225 N HA 0.216 4.959 4.740 0.005 0.000 0.285 225 N C 1.030 176.656 175.510 0.192 0.000 1.144 225 N CA 0.449 53.559 53.050 0.101 0.000 0.978 225 N CB 2.146 40.684 38.487 0.085 0.000 1.180 225 N HN 0.885 nan 8.380 nan 0.000 0.484 226 T N -0.706 113.965 114.554 0.194 0.000 3.072 226 T HA -0.124 4.229 4.350 0.005 0.000 0.266 226 T C 1.199 176.063 174.700 0.274 0.000 1.127 226 T CA 0.803 63.064 62.100 0.268 0.000 1.107 226 T CB -0.406 68.545 68.868 0.138 0.000 0.910 226 T HN 0.662 nan 8.240 nan 0.000 0.513 227 N N 1.676 120.506 118.700 0.217 0.000 2.520 227 N HA -0.079 4.663 4.740 0.005 0.000 0.185 227 N C 1.350 176.961 175.510 0.167 0.000 1.068 227 N CA 0.515 53.674 53.050 0.181 0.000 0.911 227 N CB -0.306 38.255 38.487 0.123 0.000 0.961 227 N HN 0.251 nan 8.380 nan 0.000 0.446 228 K N -0.161 120.383 120.400 0.239 0.000 2.444 228 K HA 0.103 4.426 4.320 0.005 0.000 0.193 228 K C 0.317 177.067 176.600 0.251 0.000 1.024 228 K CA -0.118 56.332 56.287 0.271 0.000 1.077 228 K CB -0.017 32.678 32.500 0.325 0.000 0.833 228 K HN 0.407 nan 8.250 nan 0.000 0.517 229 M N 1.732 121.360 119.600 0.048 0.000 2.146 229 M HA 0.048 4.531 4.480 0.005 0.000 0.352 229 M C 0.706 176.941 176.300 -0.109 0.000 1.343 229 M CA -0.008 55.084 55.300 -0.345 0.000 1.115 229 M CB 0.637 32.990 32.600 -0.411 0.000 1.657 229 M HN -0.161 nan 8.290 nan 0.000 0.471 230 R N 2.586 123.031 120.500 -0.092 0.000 2.075 230 R HA 0.101 4.444 4.340 0.005 0.000 0.220 230 R C 0.408 176.645 176.300 -0.105 0.000 1.118 230 R CA 0.788 56.848 56.100 -0.066 0.000 0.986 230 R CB -0.454 29.825 30.300 -0.036 0.000 0.884 230 R HN 0.542 nan 8.270 nan 0.000 0.439 231 R N 3.366 123.804 120.500 -0.104 0.000 2.242 231 R HA 0.034 4.377 4.340 0.005 0.000 0.334 231 R C -0.292 175.999 176.300 -0.015 0.000 1.071 231 R CA 0.036 56.089 56.100 -0.077 0.000 0.922 231 R CB 0.227 30.486 30.300 -0.069 0.000 1.023 231 R HN 0.075 nan 8.270 nan 0.000 0.458 232 K N 3.820 124.225 120.400 0.010 0.000 2.319 232 K HA 0.051 4.374 4.320 0.005 0.000 0.265 232 K C 0.547 177.226 176.600 0.133 0.000 1.000 232 K CA -0.326 56.031 56.287 0.118 0.000 0.943 232 K CB 0.673 33.200 32.500 0.045 0.000 0.950 232 K HN 0.476 nan 8.250 nan 0.000 0.485 233 I N 0.866 121.559 120.570 0.205 0.000 2.252 233 I HA -0.244 3.929 4.170 0.005 0.000 0.245 233 I C 2.654 178.815 176.117 0.073 0.000 1.102 233 I CA 1.363 62.724 61.300 0.102 0.000 1.385 233 I CB -0.355 37.685 38.000 0.066 0.000 1.064 233 I HN 0.860 nan 8.210 nan 0.000 0.414 234 E N 1.112 121.369 120.200 0.094 0.000 2.130 234 E HA -0.314 4.039 4.350 0.005 0.000 0.196 234 E C 2.089 178.721 176.600 0.054 0.000 0.998 234 E CA 1.545 57.980 56.400 0.058 0.000 0.806 234 E CB -0.007 29.731 29.700 0.063 0.000 0.738 234 E HN 0.507 nan 8.360 nan 0.000 0.459 235 E N -0.108 120.136 120.200 0.074 0.000 2.107 235 E HA -0.191 4.162 4.350 0.005 0.000 0.191 235 E C 2.112 178.805 176.600 0.155 0.000 0.982 235 E CA 0.779 57.248 56.400 0.116 0.000 0.809 235 E CB 0.111 29.867 29.700 0.094 0.000 0.756 235 E HN 0.370 nan 8.360 nan 0.000 0.459 236 Q N 0.170 120.019 119.800 0.082 0.000 2.084 236 Q HA -0.144 4.199 4.340 0.005 0.000 0.202 236 Q C 2.289 178.314 176.000 0.041 0.000 0.978 236 Q CA 1.365 57.204 55.803 0.059 0.000 0.844 236 Q CB -0.058 28.694 28.738 0.023 0.000 0.898 236 Q HN 0.379 nan 8.270 nan 0.000 0.426 237 I N 0.649 121.225 120.570 0.010 0.000 2.226 237 I HA -0.302 3.871 4.170 0.005 0.000 0.245 237 I C 2.693 178.783 176.117 -0.046 0.000 1.100 237 I CA 1.135 62.410 61.300 -0.041 0.000 1.374 237 I CB -0.344 37.628 38.000 -0.047 0.000 1.057 237 I HN 0.308 nan 8.210 nan 0.000 0.413 238 Q N 0.496 120.290 119.800 -0.010 0.000 2.061 238 Q HA -0.250 4.093 4.340 0.005 0.000 0.204 238 Q C 2.201 178.120 176.000 -0.136 0.000 0.984 238 Q CA 2.058 57.818 55.803 -0.073 0.000 0.846 238 Q CB -0.130 28.572 28.738 -0.062 0.000 0.902 238 Q HN 0.515 nan 8.270 nan 0.000 0.421 239 Y N -0.222 120.033 120.300 -0.075 0.000 2.457 239 Y HA -0.144 4.409 4.550 0.005 0.000 0.292 239 Y C 1.915 177.738 175.900 -0.127 0.000 1.125 239 Y CA 0.586 58.640 58.100 -0.076 0.000 1.254 239 Y CB 0.066 38.500 38.460 -0.044 0.000 1.012 239 Y HN 0.221 nan 8.280 nan 0.000 0.555 240 L N 0.880 122.073 121.223 -0.049 0.000 2.027 240 L HA -0.143 4.200 4.340 0.005 0.000 0.206 240 L C 2.054 178.735 176.870 -0.316 0.000 1.074 240 L CA 1.840 56.528 54.840 -0.254 0.000 0.745 240 L CB -0.757 41.121 42.059 -0.302 0.000 0.898 240 L HN 0.337 nan 8.230 nan 0.000 0.433 241 I N -2.418 118.017 120.570 -0.226 0.000 3.251 241 I HA 0.008 4.181 4.170 0.005 0.000 0.277 241 I C 1.391 177.411 176.117 -0.162 0.000 1.268 241 I CA -0.017 61.162 61.300 -0.202 0.000 1.449 241 I CB -0.620 37.287 38.000 -0.156 0.000 1.083 241 I HN 0.112 nan 8.210 nan 0.000 0.464 242 R N 3.028 123.432 120.500 -0.161 0.000 2.483 242 R HA -0.102 4.241 4.340 0.005 0.000 0.329 242 R C -0.193 176.044 176.300 -0.104 0.000 0.961 242 R CA 0.693 56.707 56.100 -0.144 0.000 1.041 242 R CB -0.176 30.012 30.300 -0.187 0.000 0.930 242 R HN 0.370 nan 8.270 nan 0.000 0.413 243 D N 1.406 121.755 120.400 -0.085 0.000 3.018 243 D HA -0.254 4.389 4.640 0.005 0.000 0.224 243 D C -0.978 175.290 176.300 -0.054 0.000 1.185 243 D CA 1.574 55.540 54.000 -0.058 0.000 0.858 243 D CB -0.806 39.970 40.800 -0.041 0.000 1.112 243 D HN 0.635 nan 8.370 nan 0.000 0.415 244 N N 0.247 118.896 118.700 -0.084 0.000 2.609 244 N HA 0.258 5.001 4.740 0.005 0.000 0.268 244 N C -2.823 172.623 175.510 -0.108 0.000 1.106 244 N CA -1.465 51.529 53.050 -0.093 0.000 0.823 244 N CB 1.493 39.885 38.487 -0.158 0.000 1.263 244 N HN -0.210 nan 8.380 nan 0.000 0.533 245 P HA 0.228 nan 4.420 nan 0.000 0.276 245 P C -0.424 176.854 177.300 -0.036 0.000 1.235 245 P CA -0.219 62.852 63.100 -0.049 0.000 0.772 245 P CB 0.700 32.387 31.700 -0.021 0.000 0.871 246 I N 1.756 122.292 120.570 -0.056 0.000 2.493 246 I HA 0.613 4.786 4.170 0.005 0.000 0.298 246 I C -2.481 173.636 176.117 -0.000 0.000 0.998 246 I CA -3.318 57.968 61.300 -0.023 0.000 1.137 246 I CB 1.960 39.901 38.000 -0.098 0.000 1.310 246 I HN 0.090 nan 8.210 nan 0.000 0.445 247 P HA 0.119 nan 4.420 nan 0.000 0.274 247 P C -0.943 176.360 177.300 0.005 0.000 1.246 247 P CA -0.181 62.934 63.100 0.025 0.000 0.795 247 P CB 0.513 32.242 31.700 0.047 0.000 1.006 248 D N 0.119 120.517 120.400 -0.003 0.000 2.458 248 D HA 0.266 4.909 4.640 0.005 0.000 0.243 248 D C 1.489 177.780 176.300 -0.015 0.000 1.146 248 D CA 1.401 55.393 54.000 -0.014 0.000 0.877 248 D CB -0.073 40.719 40.800 -0.012 0.000 1.176 248 D HN 0.720 nan 8.370 nan 0.000 0.461 249 G N 2.023 110.805 108.800 -0.031 0.000 2.144 249 G HA2 -0.248 3.714 3.960 0.005 0.000 0.218 249 G HA3 -0.248 3.714 3.960 0.005 0.000 0.218 249 G C 0.498 175.365 174.900 -0.056 0.000 0.988 249 G CA -0.017 45.057 45.100 -0.042 0.000 0.659 249 G HN 0.547 nan 8.290 nan 0.000 0.522 250 T N 1.091 115.621 114.554 -0.040 0.000 2.916 250 T HA 0.464 4.817 4.350 0.005 0.000 0.303 250 T C 0.834 175.484 174.700 -0.084 0.000 1.025 250 T CA 0.447 62.532 62.100 -0.025 0.000 1.142 250 T CB 1.123 70.000 68.868 0.014 0.000 0.947 250 T HN 0.316 nan 8.240 nan 0.000 0.544 251 I N 3.601 124.100 120.570 -0.119 0.000 2.336 251 I HA 0.366 4.539 4.170 0.005 0.000 0.292 251 I C -0.458 175.593 176.117 -0.110 0.000 0.991 251 I CA -0.847 60.347 61.300 -0.177 0.000 1.227 251 I CB 1.444 39.239 38.000 -0.342 0.000 1.366 251 I HN 0.335 nan 8.210 nan 0.000 0.466 252 L N 6.504 127.665 121.223 -0.103 0.000 2.313 252 L HA 0.474 4.817 4.340 0.005 0.000 0.283 252 L C -0.121 176.702 176.870 -0.079 0.000 1.013 252 L CA 0.175 54.969 54.840 -0.076 0.000 0.816 252 L CB 1.751 43.766 42.059 -0.074 0.000 1.236 252 L HN 0.522 nan 8.230 nan 0.000 0.419 253 T N 1.762 116.267 114.554 -0.083 0.000 2.767 253 T HA 0.326 4.679 4.350 0.005 0.000 0.284 253 T C 1.023 175.724 174.700 0.002 0.000 0.973 253 T CA 0.174 62.252 62.100 -0.036 0.000 0.996 253 T CB 0.682 69.531 68.868 -0.032 0.000 0.927 253 T HN 0.825 nan 8.240 nan 0.000 0.456 254 T N 1.413 116.000 114.554 0.054 0.000 3.169 254 T HA 0.489 4.842 4.350 0.005 0.000 0.250 254 T C 1.047 175.836 174.700 0.148 0.000 1.111 254 T CA 0.188 62.334 62.100 0.076 0.000 1.010 254 T CB -0.653 68.254 68.868 0.065 0.000 0.984 254 T HN 1.341 nan 8.240 nan 0.000 0.537 255 G N 0.008 108.925 108.800 0.195 0.000 2.675 255 G HA2 0.100 4.063 3.960 0.005 0.000 0.686 255 G HA3 0.100 4.063 3.960 0.005 0.000 0.686 255 G C -0.519 174.596 174.900 0.359 0.000 1.215 255 G CA -0.467 44.801 45.100 0.281 0.000 0.777 255 G HN 0.558 nan 8.290 nan 0.000 0.638 256 T N -0.710 113.993 114.554 0.249 0.000 2.952 256 T HA 0.815 5.168 4.350 0.005 0.000 0.286 256 T C 1.139 175.755 174.700 -0.140 0.000 1.024 256 T CA 0.687 62.822 62.100 0.057 0.000 1.029 256 T CB 1.524 70.404 68.868 0.021 0.000 1.094 256 T HN 2.068 nan 8.240 nan 0.000 0.515 257 A N 2.519 125.080 122.820 -0.432 0.000 2.474 257 A HA 0.462 4.785 4.320 0.005 0.000 0.221 257 A C 0.306 177.776 177.584 -0.190 0.000 1.298 257 A CA -0.157 51.607 52.037 -0.455 0.000 1.008 257 A CB 0.145 18.555 19.000 -0.982 0.000 1.217 257 A HN 0.690 nan 8.150 nan 0.000 0.553 258 I N 1.901 122.398 120.570 -0.122 0.000 2.291 258 I HA 0.323 4.496 4.170 0.005 0.000 0.290 258 I C -1.041 175.068 176.117 -0.012 0.000 1.050 258 I CA -0.413 60.889 61.300 0.002 0.000 1.245 258 I CB 1.594 39.637 38.000 0.072 0.000 1.405 258 I HN -0.117 nan 8.210 nan 0.000 0.478 259 V N 8.058 127.973 119.914 0.001 0.000 2.325 259 V HA 0.331 4.454 4.120 0.005 0.000 0.280 259 V C -1.984 174.059 176.094 -0.084 0.000 1.016 259 V CA -1.533 60.734 62.300 -0.054 0.000 0.818 259 V CB 1.017 32.831 31.823 -0.015 0.000 1.019 259 V HN 0.571 nan 8.190 nan 0.000 0.434 260 P HA 0.253 nan 4.420 nan 0.000 0.271 260 P C 0.606 177.887 177.300 -0.031 0.000 1.233 260 P CA 0.200 62.994 63.100 -0.510 0.000 0.789 260 P CB 0.570 31.726 31.700 -0.907 0.000 0.951 261 G N 0.661 109.483 108.800 0.036 0.000 2.588 261 G HA2 0.032 3.995 3.960 0.005 0.000 0.278 261 G HA3 0.032 3.995 3.960 0.005 0.000 0.278 261 G C 0.858 175.841 174.900 0.138 0.000 1.307 261 G CA -0.436 44.722 45.100 0.096 0.000 1.016 261 G HN 0.353 nan 8.290 nan 0.000 0.503 262 R N -0.744 119.681 120.500 -0.126 0.000 2.152 262 R HA -0.068 4.275 4.340 0.005 0.000 0.232 262 R C 1.384 177.436 176.300 -0.413 0.000 1.117 262 R CA 1.246 56.967 56.100 -0.631 0.000 0.981 262 R CB -0.049 29.887 30.300 -0.606 0.000 0.870 262 R HN 0.475 nan 8.270 nan 0.000 0.451 263 D N -0.117 120.206 120.400 -0.129 0.000 2.348 263 D HA -0.027 4.616 4.640 0.005 0.000 0.211 263 D C 0.815 177.209 176.300 0.156 0.000 0.998 263 D CA 0.660 54.657 54.000 -0.006 0.000 0.873 263 D CB 0.215 41.013 40.800 -0.003 0.000 0.925 263 D HN -0.072 nan 8.370 nan 0.000 0.524 264 K N 1.127 121.627 120.400 0.166 0.000 2.596 264 K HA 0.203 4.526 4.320 0.005 0.000 0.211 264 K C 0.772 177.610 176.600 0.397 0.000 1.046 264 K CA -0.218 56.226 56.287 0.262 0.000 1.202 264 K CB 0.212 32.711 32.500 -0.002 0.000 0.925 264 K HN -0.018 nan 8.250 nan 0.000 0.486 265 G N 1.127 110.187 108.800 0.434 0.000 2.491 265 G HA2 0.146 4.108 3.960 0.005 0.000 0.238 265 G HA3 0.146 4.108 3.960 0.005 0.000 0.238 265 G C -0.134 174.904 174.900 0.229 0.000 1.277 265 G CA -0.468 44.879 45.100 0.411 0.000 0.851 265 G HN 0.087 nan 8.290 nan 0.000 0.573 266 L N 1.125 122.424 121.223 0.126 0.000 2.439 266 L HA 0.434 4.777 4.340 0.005 0.000 0.269 266 L C 0.892 177.775 176.870 0.021 0.000 1.179 266 L CA 0.199 55.073 54.840 0.056 0.000 0.828 266 L CB 1.088 43.165 42.059 0.029 0.000 1.106 266 L HN 0.785 nan 8.230 nan 0.000 0.467 267 K N -0.082 120.304 120.400 -0.022 0.000 2.522 267 K HA 0.444 4.767 4.320 0.005 0.000 0.275 267 K C -1.192 175.385 176.600 -0.039 0.000 1.006 267 K CA -1.110 55.157 56.287 -0.034 0.000 0.890 267 K CB 0.926 33.393 32.500 -0.055 0.000 1.475 267 K HN 0.241 nan 8.250 nan 0.000 0.441 268 D N 1.478 121.859 120.400 -0.033 0.000 2.548 268 D HA -0.088 4.555 4.640 0.005 0.000 0.231 268 D C -0.079 176.202 176.300 -0.032 0.000 1.142 268 D CA 1.440 55.424 54.000 -0.027 0.000 0.866 268 D CB 0.324 41.110 40.800 -0.024 0.000 1.190 268 D HN 0.654 nan 8.370 nan 0.000 0.469 269 E N -0.050 120.137 120.200 -0.021 0.000 3.801 269 E HA -0.206 4.147 4.350 0.005 0.000 0.319 269 E C -0.387 176.201 176.600 -0.020 0.000 0.784 269 E CA 0.804 57.193 56.400 -0.019 0.000 1.183 269 E CB -1.375 28.312 29.700 -0.022 0.000 1.601 269 E HN 0.593 nan 8.360 nan 0.000 0.441 270 D N 0.305 120.690 120.400 -0.024 0.000 2.368 270 D HA 0.183 4.826 4.640 0.005 0.000 0.240 270 D C 0.718 177.023 176.300 0.008 0.000 1.169 270 D CA 0.146 54.137 54.000 -0.015 0.000 0.906 270 D CB 0.549 41.339 40.800 -0.017 0.000 1.187 270 D HN -0.038 nan 8.370 nan 0.000 0.435 271 I N 2.000 122.586 120.570 0.026 0.000 2.420 271 I HA 0.142 4.315 4.170 0.005 0.000 0.282 271 I C -0.325 175.825 176.117 0.055 0.000 1.019 271 I CA -0.652 60.669 61.300 0.035 0.000 1.130 271 I CB 1.151 39.174 38.000 0.037 0.000 1.262 271 I HN -0.052 nan 8.210 nan 0.000 0.454 272 V N 6.748 126.690 119.914 0.046 0.000 2.364 272 V HA 0.316 4.439 4.120 0.005 0.000 0.272 272 V C 0.317 176.446 176.094 0.059 0.000 1.036 272 V CA -0.567 61.770 62.300 0.061 0.000 0.880 272 V CB 1.100 32.951 31.823 0.048 0.000 0.991 272 V HN 0.625 nan 8.190 nan 0.000 0.460 273 E N 5.585 125.833 120.200 0.079 0.000 2.176 273 E HA 0.648 5.001 4.350 0.005 0.000 0.267 273 E C -1.132 175.520 176.600 0.087 0.000 0.893 273 E CA -0.498 55.951 56.400 0.081 0.000 0.761 273 E CB 2.454 32.202 29.700 0.080 0.000 1.133 273 E HN 0.569 nan 8.360 nan 0.000 0.409 274 I N 2.046 122.667 120.570 0.086 0.000 2.466 274 I HA 0.301 4.474 4.170 0.005 0.000 0.289 274 I C -0.504 175.659 176.117 0.077 0.000 1.026 274 I CA -0.628 60.721 61.300 0.081 0.000 1.078 274 I CB 2.213 40.260 38.000 0.079 0.000 1.249 274 I HN 0.342 nan 8.210 nan 0.000 0.429 275 T N 6.800 121.393 114.554 0.064 0.000 2.807 275 T HA 0.678 5.031 4.350 0.005 0.000 0.279 275 T C -0.317 174.410 174.700 0.046 0.000 0.993 275 T CA -0.382 61.749 62.100 0.052 0.000 0.970 275 T CB 1.423 70.316 68.868 0.042 0.000 0.950 275 T HN 0.283 nan 8.240 nan 0.000 0.441 276 I N 1.843 122.439 120.570 0.042 0.000 2.498 276 I HA 0.293 4.465 4.170 0.005 0.000 0.290 276 I C 0.334 176.462 176.117 0.019 0.000 1.032 276 I CA -0.946 60.373 61.300 0.033 0.000 1.073 276 I CB 2.156 40.180 38.000 0.040 0.000 1.251 276 I HN 0.536 nan 8.210 nan 0.000 0.426 277 S N 5.580 121.285 115.700 0.008 0.000 2.573 277 S HA -0.027 4.446 4.470 0.005 0.000 0.297 277 S C 0.881 175.475 174.600 -0.010 0.000 1.280 277 S CA 0.163 58.363 58.200 -0.000 0.000 1.061 277 S CB -0.000 63.196 63.200 -0.006 0.000 0.812 277 S HN 0.881 nan 8.310 nan 0.000 0.500 278 N N -0.180 118.519 118.700 -0.001 0.000 2.951 278 N HA -0.200 4.543 4.740 0.005 0.000 0.218 278 N C 0.621 176.141 175.510 0.016 0.000 0.858 278 N CA 1.918 54.968 53.050 0.000 0.000 1.050 278 N CB -1.269 37.205 38.487 -0.022 0.000 1.012 278 N HN 0.601 nan 8.380 nan 0.000 0.611 279 I N -0.139 120.444 120.570 0.022 0.000 2.681 279 I HA 0.303 4.475 4.170 0.005 0.000 0.247 279 I C 1.614 177.760 176.117 0.048 0.000 1.091 279 I CA 1.182 62.509 61.300 0.044 0.000 1.442 279 I CB 0.023 38.057 38.000 0.055 0.000 1.219 279 I HN 0.371 nan 8.210 nan 0.000 0.451 280 G N -0.064 108.756 108.800 0.035 0.000 2.347 280 G HA2 0.071 4.034 3.960 0.005 0.000 0.224 280 G HA3 0.071 4.034 3.960 0.005 0.000 0.224 280 G C -1.053 173.861 174.900 0.023 0.000 1.318 280 G CA -0.517 44.593 45.100 0.017 0.000 1.016 280 G HN -0.031 nan 8.290 nan 0.000 0.469 281 T N 0.741 115.305 114.554 0.015 0.000 2.881 281 T HA 0.552 4.905 4.350 0.005 0.000 0.291 281 T C -0.983 173.801 174.700 0.139 0.000 0.990 281 T CA -0.267 61.874 62.100 0.069 0.000 0.976 281 T CB 1.696 70.608 68.868 0.074 0.000 0.970 281 T HN 0.811 nan 8.240 nan 0.000 0.438 282 L N 5.110 126.432 121.223 0.164 0.000 2.265 282 L HA 0.632 4.974 4.340 0.005 0.000 0.288 282 L C -1.078 175.896 176.870 0.173 0.000 1.058 282 L CA -0.248 54.747 54.840 0.258 0.000 0.809 282 L CB 0.143 42.295 42.059 0.155 0.000 1.179 282 L HN 0.614 nan 8.230 nan 0.000 0.429 283 I N 4.710 125.327 120.570 0.079 0.000 2.382 283 I HA 0.416 4.589 4.170 0.005 0.000 0.286 283 I C -0.417 175.568 176.117 -0.221 0.000 1.002 283 I CA -0.337 60.920 61.300 -0.071 0.000 1.135 283 I CB 1.729 39.728 38.000 -0.001 0.000 1.288 283 I HN 0.653 nan 8.210 nan 0.000 0.448 284 T N 4.076 118.569 114.554 -0.101 0.000 2.881 284 T HA 0.531 4.884 4.350 0.005 0.000 0.291 284 T C -2.728 171.943 174.700 -0.048 0.000 0.990 284 T CA -2.154 59.877 62.100 -0.114 0.000 0.976 284 T CB 1.910 70.726 68.868 -0.087 0.000 0.970 284 T HN 0.156 nan 8.240 nan 0.000 0.438 285 P HA 0.329 nan 4.420 nan 0.000 0.272 285 P C -0.626 176.667 177.300 -0.011 0.000 1.240 285 P CA -0.450 62.644 63.100 -0.011 0.000 0.791 285 P CB 0.714 32.412 31.700 -0.002 0.000 0.978 286 V N 1.486 121.399 119.914 -0.002 0.000 2.513 286 V HA 0.449 4.572 4.120 0.005 0.000 0.299 286 V C 0.201 176.295 176.094 0.001 0.000 1.035 286 V CA -0.434 61.868 62.300 0.003 0.000 0.889 286 V CB 1.401 33.227 31.823 0.005 0.000 0.988 286 V HN 0.510 nan 8.190 nan 0.000 0.440 287 K N 3.578 123.982 120.400 0.007 0.000 2.502 287 K HA 0.484 4.807 4.320 0.005 0.000 0.254 287 K C -0.755 175.848 176.600 0.005 0.000 0.947 287 K CA -0.696 55.593 56.287 0.004 0.000 0.834 287 K CB 1.257 33.761 32.500 0.006 0.000 1.112 287 K HN 0.541 nan 8.250 nan 0.000 0.427 288 K N 3.317 123.714 120.400 -0.006 0.000 2.339 288 K HA 0.236 4.559 4.320 0.005 0.000 0.286 288 K C -0.423 176.166 176.600 -0.017 0.000 1.050 288 K CA -0.183 56.095 56.287 -0.014 0.000 0.956 288 K CB 0.582 33.070 32.500 -0.019 0.000 0.990 288 K HN 0.465 nan 8.250 nan 0.000 0.475 289 R N 3.471 123.955 120.500 -0.028 0.000 2.491 289 R HA 0.118 4.460 4.340 0.005 0.000 0.283 289 R C 0.127 176.408 176.300 -0.032 0.000 1.072 289 R CA -0.222 55.860 56.100 -0.029 0.000 1.048 289 R CB 0.576 30.849 30.300 -0.046 0.000 0.983 289 R HN 0.682 nan 8.270 nan 0.000 0.450 290 R N 2.332 122.818 120.500 -0.024 0.000 2.410 290 R HA 0.144 4.487 4.340 0.005 0.000 0.288 290 R C 0.011 176.295 176.300 -0.026 0.000 1.051 290 R CA -0.348 55.739 56.100 -0.023 0.000 1.021 290 R CB 0.845 31.136 30.300 -0.016 0.000 1.032 290 R HN 0.443 nan 8.270 nan 0.000 0.481 291 K N 0.000 120.384 120.400 -0.027 0.000 2.780 291 K HA 0.000 4.323 4.320 0.005 0.000 0.191 291 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 291 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543