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 1i5r_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARTVVLITGC SSGIGLHLAV RLASDPSQSF KVYATLRDLK TQGRLWEAAR DATA SEQUENCE ALACPPGSLE TLQLDVRDSK SVAAARERVT EGRVDVLVCN AGLGLLGPLE DATA SEQUENCE ALGEDAVASV LDVNVVGTVR MLQAFLPDMK RRGSGRVLVT GSVGGLMGLP DATA SEQUENCE FNDVYCASKF ALEGLCESLA VLLLPFGVHL SLIECGPVHT AFMEKVLGSP DATA SEQUENCE EEVLDRTDIH TFHRFYQYLA HSKQVFREAA QNPEEVAEVF LTALRAPKPT DATA SEQUENCE LRYFTTERFL PLLRMRLDDP SGSNYVTAMH REVFG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 R N -1.297 119.198 120.500 -0.008 0.000 2.716 2 R HA 0.570 4.910 4.340 0.000 0.000 0.271 2 R C -1.451 174.845 176.300 -0.007 0.000 1.028 2 R CA -0.646 55.431 56.100 -0.038 0.000 0.883 2 R CB 1.984 32.270 30.300 -0.023 0.000 1.250 2 R HN 0.697 nan 8.270 nan 0.000 0.465 3 T N 1.724 116.251 114.554 -0.044 0.000 2.752 3 T HA 0.172 4.522 4.350 0.000 0.000 0.295 3 T C -0.140 174.666 174.700 0.176 0.000 0.923 3 T CA -0.183 61.957 62.100 0.067 0.000 1.112 3 T CB 0.415 69.327 68.868 0.073 0.000 0.884 3 T HN 0.115 nan 8.240 nan 0.000 0.525 4 V N 5.676 125.688 119.914 0.165 0.000 2.432 4 V HA 0.277 4.397 4.120 0.000 0.000 0.271 4 V C 0.261 176.473 176.094 0.196 0.000 1.046 4 V CA -0.464 61.959 62.300 0.205 0.000 0.945 4 V CB 1.014 32.971 31.823 0.224 0.000 0.992 4 V HN 0.625 nan 8.190 nan 0.000 0.471 5 V N 6.679 126.711 119.914 0.197 0.000 2.495 5 V HA 0.549 4.669 4.120 0.000 0.000 0.298 5 V C -0.359 175.805 176.094 0.118 0.000 1.031 5 V CA -0.632 61.733 62.300 0.107 0.000 0.871 5 V CB 1.896 33.738 31.823 0.031 0.000 0.988 5 V HN 0.726 nan 8.190 nan 0.000 0.432 6 L N 6.000 127.224 121.223 0.002 0.000 2.376 6 L HA 0.716 5.056 4.340 0.000 0.000 0.275 6 L C -1.193 175.607 176.870 -0.117 0.000 0.987 6 L CA -0.242 54.576 54.840 -0.036 0.000 0.828 6 L CB 1.389 43.331 42.059 -0.194 0.000 1.249 6 L HN 0.590 nan 8.230 nan 0.000 0.409 7 I N 3.430 123.954 120.570 -0.077 0.000 2.509 7 I HA 0.442 4.612 4.170 0.000 0.000 0.293 7 I C 0.123 176.195 176.117 -0.074 0.000 1.020 7 I CA -0.547 60.694 61.300 -0.097 0.000 1.088 7 I CB 2.384 40.310 38.000 -0.124 0.000 1.267 7 I HN 0.587 nan 8.210 nan 0.000 0.430 8 T N 0.809 115.325 114.554 -0.063 0.000 2.928 8 T HA 0.595 4.945 4.350 0.000 0.000 0.284 8 T C 0.691 175.380 174.700 -0.019 0.000 1.008 8 T CA -0.144 61.938 62.100 -0.030 0.000 1.057 8 T CB 1.567 70.426 68.868 -0.014 0.000 1.018 8 T HN 1.158 nan 8.240 nan 0.000 0.493 9 G N 0.420 109.219 108.800 -0.002 0.000 2.353 9 G HA2 -0.209 3.751 3.960 0.000 0.000 0.294 9 G HA3 -0.209 3.751 3.960 0.000 0.000 0.294 9 G C 0.430 175.333 174.900 0.005 0.000 1.077 9 G CA -0.180 44.930 45.100 0.016 0.000 1.098 9 G HN 1.010 nan 8.290 nan 0.000 0.511 10 C N 0.761 120.045 119.300 -0.027 0.000 2.693 10 C HA 0.324 4.784 4.460 0.000 0.000 0.286 10 C C 2.671 177.627 174.990 -0.057 0.000 1.277 10 C CA 0.609 59.587 59.018 -0.066 0.000 1.705 10 C CB -0.964 26.705 27.740 -0.119 0.000 1.879 10 C HN 1.000 nan 8.230 nan 0.000 0.607 11 S N 1.169 116.868 115.700 -0.002 0.000 2.423 11 S HA -0.010 4.460 4.470 0.000 0.000 0.231 11 S C 0.749 175.369 174.600 0.034 0.000 1.014 11 S CA 1.107 59.312 58.200 0.009 0.000 0.965 11 S CB -0.159 63.066 63.200 0.041 0.000 0.785 11 S HN 0.720 nan 8.310 nan 0.000 0.495 12 S N -1.721 114.033 115.700 0.090 0.000 2.703 12 S HA 0.695 5.165 4.470 0.000 0.000 0.273 12 S C 0.606 175.257 174.600 0.086 0.000 1.178 12 S CA -0.447 57.814 58.200 0.102 0.000 0.838 12 S CB 0.551 63.900 63.200 0.247 0.000 1.178 12 S HN 1.565 nan 8.310 nan 0.000 0.494 13 G N 1.131 109.892 108.800 -0.065 0.000 2.594 13 G HA2 -0.290 3.670 3.960 0.000 0.000 0.297 13 G HA3 -0.290 3.670 3.960 0.000 0.000 0.297 13 G C 0.732 175.645 174.900 0.022 0.000 1.273 13 G CA 0.539 45.513 45.100 -0.210 0.000 0.974 13 G HN 1.273 nan 8.290 nan 0.000 0.552 14 I N 1.488 122.029 120.570 -0.048 0.000 2.163 14 I HA -0.131 4.039 4.170 0.000 0.000 0.243 14 I C 3.132 179.160 176.117 -0.149 0.000 1.085 14 I CA 2.106 63.350 61.300 -0.093 0.000 1.347 14 I CB -0.830 37.128 38.000 -0.071 0.000 1.044 14 I HN 0.651 nan 8.210 nan 0.000 0.408 15 G N 0.884 109.623 108.800 -0.101 0.000 2.421 15 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 15 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 15 G C 1.757 176.571 174.900 -0.143 0.000 1.171 15 G CA 0.770 45.782 45.100 -0.147 0.000 0.775 15 G HN 0.363 nan 8.290 nan 0.000 0.543 16 L N -0.532 120.637 121.223 -0.089 0.000 1.994 16 L HA -0.108 4.232 4.340 0.000 0.000 0.208 16 L C 2.784 179.525 176.870 -0.215 0.000 1.071 16 L CA 2.040 56.782 54.840 -0.164 0.000 0.745 16 L CB -0.332 41.633 42.059 -0.158 0.000 0.892 16 L HN 0.295 nan 8.230 nan 0.000 0.431 17 H N -0.987 117.981 119.070 -0.170 0.000 2.387 17 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 17 H C 1.793 177.004 175.328 -0.194 0.000 1.090 17 H CA 1.905 57.857 56.048 -0.160 0.000 1.332 17 H CB -0.110 29.569 29.762 -0.137 0.000 1.386 17 H HN 0.275 nan 8.280 nan 0.000 0.516 18 L N 0.495 121.629 121.223 -0.148 0.000 2.027 18 L HA -0.072 4.269 4.340 0.000 0.000 0.206 18 L C 2.357 179.081 176.870 -0.243 0.000 1.074 18 L CA 1.785 56.468 54.840 -0.261 0.000 0.745 18 L CB -1.055 40.721 42.059 -0.472 0.000 0.898 18 L HN 0.245 nan 8.230 nan 0.000 0.433 19 A N -0.548 122.132 122.820 -0.233 0.000 1.892 19 A HA -0.220 4.100 4.320 0.000 0.000 0.218 19 A C 2.297 179.758 177.584 -0.205 0.000 1.188 19 A CA 2.998 54.901 52.037 -0.223 0.000 0.631 19 A CB -1.464 17.398 19.000 -0.231 0.000 0.822 19 A HN 0.550 nan 8.150 nan 0.000 0.447 20 V N -1.839 117.952 119.914 -0.205 0.000 2.548 20 V HA -0.119 4.001 4.120 0.000 0.000 0.249 20 V C 2.385 178.410 176.094 -0.116 0.000 1.055 20 V CA 2.191 64.390 62.300 -0.168 0.000 1.065 20 V CB -1.054 30.656 31.823 -0.189 0.000 0.681 20 V HN 0.515 nan 8.190 nan 0.000 0.462 21 R N 1.170 121.599 120.500 -0.118 0.000 2.083 21 R HA -0.046 4.294 4.340 0.000 0.000 0.237 21 R C 2.059 178.298 176.300 -0.100 0.000 1.137 21 R CA 2.222 58.270 56.100 -0.087 0.000 0.951 21 R CB -1.083 29.164 30.300 -0.089 0.000 0.851 21 R HN 0.574 nan 8.270 nan 0.000 0.434 22 L N -0.164 120.941 121.223 -0.196 0.000 2.056 22 L HA -0.022 4.318 4.340 0.000 0.000 0.207 22 L C 2.570 179.441 176.870 0.003 0.000 1.078 22 L CA 1.351 56.023 54.840 -0.281 0.000 0.749 22 L CB -0.630 41.128 42.059 -0.501 0.000 0.901 22 L HN 0.391 nan 8.230 nan 0.000 0.433 23 A N -0.203 122.595 122.820 -0.037 0.000 1.969 23 A HA -0.166 4.154 4.320 0.000 0.000 0.218 23 A C 2.348 179.957 177.584 0.042 0.000 1.169 23 A CA 1.767 53.811 52.037 0.013 0.000 0.635 23 A CB -0.506 18.463 19.000 -0.051 0.000 0.810 23 A HN 0.502 nan 8.150 nan 0.000 0.445 24 S N -0.509 115.203 115.700 0.021 0.000 2.575 24 S HA 0.101 4.571 4.470 0.000 0.000 0.215 24 S C 0.212 174.846 174.600 0.056 0.000 0.966 24 S CA 0.183 58.401 58.200 0.029 0.000 0.911 24 S CB -0.628 62.575 63.200 0.005 0.000 0.780 24 S HN 0.453 nan 8.310 nan 0.000 0.514 25 D N 3.281 123.746 120.400 0.108 0.000 2.531 25 D HA 0.123 4.763 4.640 0.000 0.000 0.239 25 D C -1.401 174.952 176.300 0.088 0.000 1.144 25 D CA -1.190 52.895 54.000 0.142 0.000 0.869 25 D CB 0.870 41.868 40.800 0.331 0.000 1.160 25 D HN 0.037 nan 8.370 nan 0.000 0.484 26 P HA -0.217 nan 4.420 nan 0.000 0.217 26 P C 1.206 178.518 177.300 0.020 0.000 1.151 26 P CA 1.452 64.572 63.100 0.034 0.000 0.849 26 P CB -0.016 31.701 31.700 0.029 0.000 0.787 27 S N -1.156 114.553 115.700 0.015 0.000 2.474 27 S HA -0.188 4.282 4.470 0.000 0.000 0.235 27 S C 1.093 175.665 174.600 -0.047 0.000 0.997 27 S CA 0.666 58.851 58.200 -0.026 0.000 0.949 27 S CB -1.169 61.997 63.200 -0.057 0.000 0.766 27 S HN 0.231 nan 8.310 nan 0.000 0.517 28 Q N -0.107 119.682 119.800 -0.018 0.000 2.475 28 Q HA -0.156 4.184 4.340 0.000 0.000 0.280 28 Q C 0.649 176.590 176.000 -0.098 0.000 1.234 28 Q CA 0.676 56.467 55.803 -0.020 0.000 0.873 28 Q CB -2.345 26.385 28.738 -0.013 0.000 1.256 28 Q HN 0.624 nan 8.270 nan 0.000 0.475 29 S N -0.869 114.682 115.700 -0.249 0.000 2.528 29 S HA 0.114 4.584 4.470 0.000 0.000 0.219 29 S C 0.117 174.361 174.600 -0.593 0.000 0.985 29 S CA 0.375 58.289 58.200 -0.476 0.000 0.914 29 S CB 0.229 62.989 63.200 -0.735 0.000 0.776 29 S HN 0.326 nan 8.310 nan 0.000 0.526 30 F N 1.625 121.569 119.950 -0.009 0.000 2.480 30 F HA 0.615 5.143 4.527 0.002 0.000 0.329 30 F C 0.004 175.785 175.800 -0.032 0.000 1.091 30 F CA -1.414 56.577 58.000 -0.014 0.000 0.972 30 F CB 1.099 40.086 39.000 -0.022 0.000 1.150 30 F HN -0.296 nan 8.300 nan 0.000 0.467 31 K N 2.418 122.918 120.400 0.166 0.000 2.394 31 K HA 0.652 4.972 4.320 0.000 0.000 0.260 31 K C -1.878 174.713 176.600 -0.015 0.000 0.967 31 K CA -0.403 55.900 56.287 0.027 0.000 0.855 31 K CB 1.096 33.605 32.500 0.014 0.000 1.101 31 K HN 0.447 nan 8.250 nan 0.000 0.433 32 V N 5.760 125.603 119.914 -0.118 0.000 2.417 32 V HA 0.376 4.496 4.120 0.000 0.000 0.291 32 V C -0.912 175.017 176.094 -0.274 0.000 1.024 32 V CA -0.760 61.466 62.300 -0.124 0.000 0.861 32 V CB 0.975 32.731 31.823 -0.111 0.000 0.985 32 V HN 0.623 nan 8.190 nan 0.000 0.436 33 Y N 3.048 123.335 120.300 -0.022 0.000 2.595 33 Y HA 0.585 5.135 4.550 -0.000 0.000 0.336 33 Y C 0.759 176.619 175.900 -0.067 0.000 0.996 33 Y CA -0.427 57.661 58.100 -0.020 0.000 1.260 33 Y CB 1.117 39.578 38.460 0.002 0.000 1.108 33 Y HN 0.705 nan 8.280 nan 0.000 0.509 34 A N 3.023 125.833 122.820 -0.016 0.000 2.343 34 A HA 0.431 4.751 4.320 0.000 0.000 0.305 34 A C 0.437 178.003 177.584 -0.030 0.000 1.308 34 A CA -0.419 51.566 52.037 -0.086 0.000 0.949 34 A CB -0.422 18.447 19.000 -0.218 0.000 1.148 34 A HN 0.642 nan 8.150 nan 0.000 0.545 35 T N 0.702 115.251 114.554 -0.008 0.000 2.902 35 T HA 0.741 5.091 4.350 0.000 0.000 0.283 35 T C -0.466 174.233 174.700 -0.001 0.000 1.009 35 T CA -0.563 61.548 62.100 0.020 0.000 1.051 35 T CB 0.804 69.694 68.868 0.037 0.000 0.999 35 T HN 0.296 nan 8.240 nan 0.000 0.474 36 L N 1.938 123.171 121.223 0.016 0.000 2.388 36 L HA 0.591 4.931 4.340 0.000 0.000 0.264 36 L C 1.581 178.467 176.870 0.027 0.000 0.998 36 L CA -0.905 53.943 54.840 0.014 0.000 0.817 36 L CB 2.040 44.105 42.059 0.011 0.000 1.338 36 L HN 0.713 nan 8.230 nan 0.000 0.414 37 R N 0.183 120.698 120.500 0.025 0.000 2.081 37 R HA -0.030 4.310 4.340 0.000 0.000 0.235 37 R C -0.570 175.749 176.300 0.031 0.000 1.131 37 R CA 1.297 57.413 56.100 0.027 0.000 0.960 37 R CB 0.268 30.580 30.300 0.021 0.000 0.856 37 R HN 0.632 nan 8.270 nan 0.000 0.436 38 D N 0.036 120.455 120.400 0.032 0.000 2.593 38 D HA 0.110 4.751 4.640 0.000 0.000 0.251 38 D C 0.594 176.922 176.300 0.045 0.000 1.140 38 D CA -0.291 53.731 54.000 0.036 0.000 0.855 38 D CB 1.997 42.816 40.800 0.032 0.000 1.267 38 D HN 0.059 nan 8.370 nan 0.000 0.532 39 L N 1.901 123.157 121.223 0.056 0.000 2.265 39 L HA -0.184 4.156 4.340 0.000 0.000 0.215 39 L C 2.484 179.402 176.870 0.080 0.000 1.117 39 L CA 1.006 55.892 54.840 0.076 0.000 0.782 39 L CB -0.260 41.852 42.059 0.087 0.000 0.914 39 L HN 0.348 nan 8.230 nan 0.000 0.441 40 K N -0.087 120.350 120.400 0.062 0.000 2.442 40 K HA -0.131 4.189 4.320 0.000 0.000 0.198 40 K C 1.419 178.055 176.600 0.061 0.000 1.044 40 K CA 1.633 57.955 56.287 0.059 0.000 0.948 40 K CB -0.526 32.001 32.500 0.044 0.000 0.762 40 K HN 0.347 nan 8.250 nan 0.000 0.472 41 T N -1.087 113.501 114.554 0.056 0.000 3.163 41 T HA 0.019 4.369 4.350 0.000 0.000 0.252 41 T C 1.529 176.255 174.700 0.044 0.000 1.056 41 T CA -0.197 61.931 62.100 0.048 0.000 0.947 41 T CB 0.198 69.090 68.868 0.039 0.000 1.016 41 T HN 0.511 nan 8.240 nan 0.000 0.554 42 Q N 0.675 120.519 119.800 0.072 0.000 2.482 42 Q HA 0.203 4.543 4.340 0.000 0.000 0.209 42 Q C 2.082 178.150 176.000 0.113 0.000 0.961 42 Q CA 0.637 56.473 55.803 0.055 0.000 0.945 42 Q CB -0.619 28.218 28.738 0.165 0.000 1.012 42 Q HN 0.487 nan 8.270 nan 0.000 0.515 43 G N 2.108 110.990 108.800 0.137 0.000 2.459 43 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 43 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 43 G C 1.559 176.514 174.900 0.092 0.000 1.183 43 G CA 0.662 45.855 45.100 0.155 0.000 0.776 43 G HN 0.305 nan 8.290 nan 0.000 0.552 44 R N -0.579 119.934 120.500 0.021 0.000 2.096 44 R HA 0.004 4.344 4.340 0.000 0.000 0.235 44 R C 2.485 178.729 176.300 -0.093 0.000 1.127 44 R CA 1.013 57.098 56.100 -0.025 0.000 0.968 44 R CB -0.473 29.806 30.300 -0.034 0.000 0.861 44 R HN 0.375 nan 8.270 nan 0.000 0.440 45 L N -0.160 120.965 121.223 -0.163 0.000 2.012 45 L HA -0.142 4.198 4.340 0.000 0.000 0.210 45 L C 1.592 178.244 176.870 -0.363 0.000 1.073 45 L CA 1.758 56.399 54.840 -0.332 0.000 0.748 45 L CB -0.455 41.324 42.059 -0.466 0.000 0.891 45 L HN 0.180 nan 8.230 nan 0.000 0.431 46 W N 0.041 121.314 121.300 -0.045 0.000 2.436 46 W HA -0.101 4.561 4.660 0.002 0.000 0.284 46 W C 2.619 179.113 176.519 -0.043 0.000 1.225 46 W CA 1.023 58.344 57.345 -0.040 0.000 1.271 46 W CB -0.087 29.357 29.460 -0.026 0.000 1.114 46 W HN 0.290 nan 8.180 nan 0.000 0.559 47 E N 0.701 120.992 120.200 0.151 0.000 2.072 47 E HA -0.211 4.139 4.350 0.000 0.000 0.191 47 E C 2.275 178.885 176.600 0.017 0.000 0.985 47 E CA 1.472 57.917 56.400 0.075 0.000 0.801 47 E CB -0.215 29.508 29.700 0.039 0.000 0.750 47 E HN 0.166 nan 8.360 nan 0.000 0.452 48 A N 1.231 124.020 122.820 -0.052 0.000 1.930 48 A HA -0.047 4.273 4.320 0.000 0.000 0.217 48 A C 2.390 179.928 177.584 -0.076 0.000 1.175 48 A CA 1.654 53.626 52.037 -0.108 0.000 0.627 48 A CB -0.705 18.157 19.000 -0.229 0.000 0.815 48 A HN 0.413 nan 8.150 nan 0.000 0.443 49 A N -0.016 122.766 122.820 -0.063 0.000 1.883 49 A HA -0.188 4.132 4.320 0.000 0.000 0.217 49 A C 2.199 179.817 177.584 0.057 0.000 1.186 49 A CA 2.180 54.207 52.037 -0.016 0.000 0.624 49 A CB -0.457 18.547 19.000 0.008 0.000 0.822 49 A HN 0.479 nan 8.150 nan 0.000 0.444 50 R N -0.009 120.551 120.500 0.100 0.000 2.096 50 R HA -0.001 4.339 4.340 0.000 0.000 0.235 50 R C 2.123 178.445 176.300 0.037 0.000 1.127 50 R CA 1.769 57.917 56.100 0.080 0.000 0.968 50 R CB -0.715 29.638 30.300 0.087 0.000 0.861 50 R HN 0.399 nan 8.270 nan 0.000 0.440 51 A N 0.190 123.022 122.820 0.019 0.000 1.933 51 A HA -0.058 4.262 4.320 0.000 0.000 0.218 51 A C 1.919 179.504 177.584 0.002 0.000 1.175 51 A CA 1.299 53.338 52.037 0.004 0.000 0.628 51 A CB -0.393 18.601 19.000 -0.010 0.000 0.814 51 A HN 0.363 nan 8.150 nan 0.000 0.444 52 L N -1.346 119.875 121.223 -0.003 0.000 2.611 52 L HA 0.284 4.625 4.340 0.000 0.000 0.229 52 L C 1.285 178.161 176.870 0.010 0.000 1.137 52 L CA 0.257 55.095 54.840 -0.002 0.000 0.901 52 L CB -0.257 41.791 42.059 -0.018 0.000 1.098 52 L HN 0.500 nan 8.230 nan 0.000 0.456 53 A N -0.747 122.085 122.820 0.020 0.000 2.687 53 A HA -0.233 4.087 4.320 0.000 0.000 0.299 53 A C 0.564 178.167 177.584 0.032 0.000 1.497 53 A CA 0.242 52.295 52.037 0.026 0.000 0.751 53 A CB -2.734 16.277 19.000 0.019 0.000 1.048 53 A HN 0.437 nan 8.150 nan 0.000 0.464 54 C N 1.090 120.414 119.300 0.041 0.000 2.638 54 C HA 0.399 4.859 4.460 0.000 0.000 0.410 54 C C -1.018 174.006 174.990 0.057 0.000 1.404 54 C CA -0.265 58.780 59.018 0.044 0.000 1.651 54 C CB -0.459 27.310 27.740 0.047 0.000 2.495 54 C HN 0.663 nan 8.230 nan 0.000 0.606 55 P HA 0.143 nan 4.420 nan 0.000 0.267 55 P C -2.459 174.868 177.300 0.046 0.000 1.200 55 P CA -0.752 62.369 63.100 0.036 0.000 0.772 55 P CB -0.226 31.489 31.700 0.025 0.000 0.855 56 P HA 0.059 nan 4.420 nan 0.000 0.263 56 P C 1.000 178.318 177.300 0.029 0.000 1.195 56 P CA 1.250 64.370 63.100 0.033 0.000 0.762 56 P CB -0.003 31.703 31.700 0.009 0.000 0.799 57 G N 2.634 111.458 108.800 0.040 0.000 2.195 57 G HA2 -0.304 3.656 3.960 0.000 0.000 0.246 57 G HA3 -0.304 3.656 3.960 0.000 0.000 0.246 57 G C 1.167 176.062 174.900 -0.007 0.000 0.984 57 G CA 0.497 45.606 45.100 0.015 0.000 0.633 57 G HN 0.581 nan 8.290 nan 0.000 0.525 58 S N -1.263 114.446 115.700 0.014 0.000 2.470 58 S HA 0.534 5.004 4.470 0.000 0.000 0.225 58 S C 0.632 175.207 174.600 -0.042 0.000 1.006 58 S CA 1.218 59.417 58.200 -0.002 0.000 0.934 58 S CB 0.486 63.701 63.200 0.025 0.000 0.778 58 S HN 1.324 nan 8.310 nan 0.000 0.517 59 L N 1.679 122.896 121.223 -0.011 0.000 2.438 59 L HA 0.664 5.004 4.340 0.000 0.000 0.270 59 L C -1.763 175.140 176.870 0.055 0.000 0.972 59 L CA -0.257 54.546 54.840 -0.062 0.000 0.831 59 L CB 2.028 44.024 42.059 -0.105 0.000 1.273 59 L HN -0.058 nan 8.230 nan 0.000 0.405 60 E N 2.478 122.634 120.200 -0.073 0.000 2.272 60 E HA 0.521 4.871 4.350 0.000 0.000 0.269 60 E C -0.955 175.696 176.600 0.085 0.000 0.877 60 E CA -0.493 55.955 56.400 0.079 0.000 0.755 60 E CB 2.109 31.776 29.700 -0.055 0.000 1.192 60 E HN 0.656 nan 8.360 nan 0.000 0.422 61 T N 0.161 114.853 114.554 0.229 0.000 2.867 61 T HA 0.782 5.132 4.350 0.000 0.000 0.282 61 T C 0.256 175.071 174.700 0.191 0.000 1.000 61 T CA -0.704 61.485 62.100 0.149 0.000 1.042 61 T CB 0.701 69.677 68.868 0.181 0.000 0.973 61 T HN 0.250 nan 8.240 nan 0.000 0.465 62 L N 1.818 123.132 121.223 0.151 0.000 2.388 62 L HA 0.511 4.851 4.340 0.000 0.000 0.264 62 L C -0.013 176.914 176.870 0.095 0.000 0.998 62 L CA -1.255 53.669 54.840 0.140 0.000 0.817 62 L CB 2.364 44.512 42.059 0.148 0.000 1.338 62 L HN 0.615 nan 8.230 nan 0.000 0.414 63 Q N 3.324 123.174 119.800 0.083 0.000 2.314 63 Q HA 0.458 4.798 4.340 0.000 0.000 0.258 63 Q C -1.484 174.551 176.000 0.059 0.000 0.954 63 Q CA -0.003 55.838 55.803 0.064 0.000 0.890 63 Q CB 1.423 30.196 28.738 0.057 0.000 1.210 63 Q HN 0.644 nan 8.270 nan 0.000 0.410 64 L N 4.610 125.864 121.223 0.050 0.000 2.680 64 L HA 0.270 4.610 4.340 0.000 0.000 0.260 64 L C -1.616 175.279 176.870 0.042 0.000 0.975 64 L CA -0.410 54.461 54.840 0.052 0.000 0.920 64 L CB 1.626 43.721 42.059 0.060 0.000 1.234 64 L HN 0.559 nan 8.230 nan 0.000 0.429 65 D N 3.410 123.833 120.400 0.039 0.000 2.359 65 D HA 0.172 4.812 4.640 0.000 0.000 0.230 65 D C 1.095 177.416 176.300 0.034 0.000 1.118 65 D CA -0.351 53.668 54.000 0.032 0.000 0.844 65 D CB 2.052 42.868 40.800 0.027 0.000 1.059 65 D HN 0.395 nan 8.370 nan 0.000 0.493 66 V N 2.742 122.676 119.914 0.033 0.000 3.241 66 V HA -0.021 4.099 4.120 0.000 0.000 0.269 66 V C 1.712 177.824 176.094 0.029 0.000 1.151 66 V CA 0.848 63.170 62.300 0.037 0.000 1.158 66 V CB -0.688 31.156 31.823 0.035 0.000 0.764 66 V HN 0.391 nan 8.190 nan 0.000 0.508 67 R N 0.691 121.205 120.500 0.024 0.000 2.240 67 R HA 0.122 4.462 4.340 0.000 0.000 0.203 67 R C 0.386 176.697 176.300 0.017 0.000 1.011 67 R CA 0.782 56.893 56.100 0.018 0.000 1.007 67 R CB -0.002 30.307 30.300 0.016 0.000 0.911 67 R HN 0.543 nan 8.270 nan 0.000 0.468 68 D N -0.170 120.242 120.400 0.021 0.000 2.453 68 D HA 0.050 4.690 4.640 0.000 0.000 0.238 68 D C 0.730 177.041 176.300 0.019 0.000 1.088 68 D CA -0.311 53.700 54.000 0.017 0.000 0.854 68 D CB 1.441 42.252 40.800 0.018 0.000 1.076 68 D HN -0.026 nan 8.370 nan 0.000 0.533 69 S N 3.614 119.321 115.700 0.012 0.000 2.419 69 S HA -0.188 4.282 4.470 0.000 0.000 0.233 69 S C 1.533 176.133 174.600 -0.000 0.000 1.016 69 S CA 0.756 58.960 58.200 0.007 0.000 0.974 69 S CB -0.079 63.119 63.200 -0.003 0.000 0.786 69 S HN 0.477 nan 8.310 nan 0.000 0.492 70 K N 1.125 121.526 120.400 0.001 0.000 2.097 70 K HA 0.001 4.321 4.320 0.000 0.000 0.205 70 K C 2.585 179.188 176.600 0.006 0.000 1.050 70 K CA 1.238 57.523 56.287 -0.002 0.000 0.938 70 K CB -0.396 32.105 32.500 0.001 0.000 0.718 70 K HN 0.429 nan 8.250 nan 0.000 0.442 71 S N 0.710 116.420 115.700 0.017 0.000 2.368 71 S HA -0.103 4.367 4.470 0.000 0.000 0.224 71 S C 2.052 176.676 174.600 0.040 0.000 1.029 71 S CA 0.947 59.164 58.200 0.028 0.000 0.988 71 S CB -0.164 63.055 63.200 0.032 0.000 0.838 71 S HN 0.065 nan 8.310 nan 0.000 0.462 72 V N 2.246 122.188 119.914 0.046 0.000 2.255 72 V HA -0.177 3.943 4.120 0.000 0.000 0.247 72 V C 2.917 179.030 176.094 0.031 0.000 1.051 72 V CA 1.954 64.303 62.300 0.081 0.000 1.018 72 V CB -1.418 30.454 31.823 0.082 0.000 0.641 72 V HN 0.625 nan 8.190 nan 0.000 0.445 73 A N -0.207 122.598 122.820 -0.025 0.000 1.933 73 A HA -0.088 4.232 4.320 0.000 0.000 0.218 73 A C 2.403 179.956 177.584 -0.052 0.000 1.175 73 A CA 2.064 54.054 52.037 -0.078 0.000 0.628 73 A CB -0.758 18.200 19.000 -0.070 0.000 0.814 73 A HN 0.586 nan 8.150 nan 0.000 0.444 74 A N -0.178 122.633 122.820 -0.015 0.000 1.898 74 A HA 0.190 4.510 4.320 0.000 0.000 0.216 74 A C 2.485 180.073 177.584 0.007 0.000 1.181 74 A CA 1.975 54.010 52.037 -0.003 0.000 0.620 74 A CB -0.933 18.073 19.000 0.010 0.000 0.819 74 A HN 1.009 nan 8.150 nan 0.000 0.442 75 A N -0.247 122.593 122.820 0.034 0.000 1.898 75 A HA -0.149 4.171 4.320 0.000 0.000 0.216 75 A C 2.246 179.854 177.584 0.040 0.000 1.181 75 A CA 1.666 53.735 52.037 0.053 0.000 0.620 75 A CB -0.513 18.546 19.000 0.098 0.000 0.819 75 A HN 0.555 nan 8.150 nan 0.000 0.442 76 R N 0.106 120.644 120.500 0.063 0.000 2.091 76 R HA -0.189 4.152 4.340 0.000 0.000 0.238 76 R C 1.873 178.126 176.300 -0.079 0.000 1.136 76 R CA 1.910 58.004 56.100 -0.011 0.000 0.959 76 R CB -0.310 29.732 30.300 -0.431 0.000 0.856 76 R HN 0.683 nan 8.270 nan 0.000 0.437 77 E N -0.349 119.806 120.200 -0.075 0.000 2.204 77 E HA -0.138 4.213 4.350 0.000 0.000 0.195 77 E C 1.872 178.446 176.600 -0.043 0.000 0.990 77 E CA 0.602 56.968 56.400 -0.057 0.000 0.821 77 E CB 0.075 29.751 29.700 -0.041 0.000 0.750 77 E HN 0.208 nan 8.360 nan 0.000 0.477 78 R N 0.607 121.078 120.500 -0.047 0.000 2.307 78 R HA 0.040 4.381 4.340 0.000 0.000 0.199 78 R C 0.229 176.454 176.300 -0.124 0.000 1.000 78 R CA 0.197 56.277 56.100 -0.032 0.000 1.023 78 R CB -0.084 30.225 30.300 0.014 0.000 0.908 78 R HN 0.030 nan 8.270 nan 0.000 0.473 79 V N 3.157 122.912 119.914 -0.266 0.000 2.377 79 V HA -0.049 4.071 4.120 0.000 0.000 0.254 79 V C 1.864 177.914 176.094 -0.073 0.000 1.060 79 V CA 0.471 62.501 62.300 -0.451 0.000 1.068 79 V CB 0.261 31.848 31.823 -0.394 0.000 1.113 79 V HN 0.375 nan 8.190 nan 0.000 0.484 80 T N 1.378 115.986 114.554 0.090 0.000 2.803 80 T HA -0.214 4.136 4.350 0.000 0.000 0.269 80 T C 1.370 176.130 174.700 0.101 0.000 1.052 80 T CA 1.387 63.554 62.100 0.112 0.000 1.136 80 T CB -0.153 68.808 68.868 0.155 0.000 0.864 80 T HN 0.574 nan 8.240 nan 0.000 0.467 81 E N 1.504 121.786 120.200 0.137 0.000 2.333 81 E HA 0.244 4.595 4.350 0.000 0.000 0.198 81 E C 1.728 178.372 176.600 0.073 0.000 1.007 81 E CA 0.748 57.215 56.400 0.112 0.000 0.845 81 E CB -0.891 28.899 29.700 0.149 0.000 0.766 81 E HN 0.726 nan 8.360 nan 0.000 0.507 82 G N 1.105 109.937 108.800 0.052 0.000 2.160 82 G HA2 -0.371 3.589 3.960 0.000 0.000 0.251 82 G HA3 -0.371 3.589 3.960 0.000 0.000 0.251 82 G C 0.009 174.936 174.900 0.045 0.000 1.008 82 G CA 0.573 45.692 45.100 0.032 0.000 0.724 82 G HN 0.409 nan 8.290 nan 0.000 0.514 83 R N -2.579 117.963 120.500 0.070 0.000 2.664 83 R HA 0.662 5.002 4.340 0.000 0.000 0.266 83 R C -1.720 174.654 176.300 0.123 0.000 1.046 83 R CA -1.057 55.099 56.100 0.093 0.000 0.885 83 R CB 1.295 31.644 30.300 0.082 0.000 1.254 83 R HN 0.411 nan 8.270 nan 0.000 0.465 84 V N 2.468 122.470 119.914 0.146 0.000 2.443 84 V HA 0.212 4.332 4.120 0.000 0.000 0.293 84 V C -0.210 175.948 176.094 0.107 0.000 1.021 84 V CA -0.530 61.845 62.300 0.126 0.000 0.848 84 V CB 1.636 33.516 31.823 0.096 0.000 0.998 84 V HN 0.902 nan 8.190 nan 0.000 0.424 85 D N 2.746 123.210 120.400 0.107 0.000 2.183 85 D HA 0.040 4.680 4.640 0.000 0.000 0.205 85 D C 0.323 176.681 176.300 0.096 0.000 0.962 85 D CA 1.302 55.366 54.000 0.106 0.000 0.849 85 D CB 1.003 41.874 40.800 0.119 0.000 0.978 85 D HN 0.336 nan 8.370 nan 0.000 0.488 86 V N 2.042 122.005 119.914 0.081 0.000 2.482 86 V HA 0.234 4.354 4.120 0.000 0.000 0.295 86 V C -0.786 175.297 176.094 -0.017 0.000 1.026 86 V CA -0.861 61.471 62.300 0.053 0.000 0.856 86 V CB 2.419 34.285 31.823 0.072 0.000 1.001 86 V HN -0.058 nan 8.190 nan 0.000 0.424 87 L N 6.939 128.132 121.223 -0.050 0.000 2.287 87 L HA 0.732 5.072 4.340 0.000 0.000 0.287 87 L C -0.562 176.263 176.870 -0.074 0.000 1.022 87 L CA 0.007 54.757 54.840 -0.151 0.000 0.814 87 L CB 1.723 43.661 42.059 -0.201 0.000 1.217 87 L HN 0.430 nan 8.230 nan 0.000 0.420 88 V N 5.034 124.898 119.914 -0.083 0.000 2.350 88 V HA 0.266 4.386 4.120 0.000 0.000 0.285 88 V C -0.355 175.727 176.094 -0.019 0.000 1.014 88 V CA -0.535 61.762 62.300 -0.004 0.000 0.831 88 V CB 1.124 32.937 31.823 -0.017 0.000 1.000 88 V HN 0.863 nan 8.190 nan 0.000 0.433 89 C N 4.655 123.967 119.300 0.020 0.000 2.192 89 C HA 0.275 4.736 4.460 0.000 0.000 0.337 89 C C 1.520 176.546 174.990 0.060 0.000 1.103 89 C CA -0.274 58.755 59.018 0.018 0.000 1.581 89 C CB -1.129 26.622 27.740 0.018 0.000 2.070 89 C HN 1.004 nan 8.230 nan 0.000 0.485 90 N N 1.503 120.228 118.700 0.042 0.000 2.193 90 N HA 0.154 4.894 4.740 0.000 0.000 0.210 90 N C 0.702 176.250 175.510 0.064 0.000 1.215 90 N CA 0.066 53.156 53.050 0.067 0.000 0.901 90 N CB 0.201 38.693 38.487 0.008 0.000 1.060 90 N HN 0.669 nan 8.380 nan 0.000 0.508 91 A N 0.129 122.973 122.820 0.040 0.000 2.567 91 A HA 0.511 4.831 4.320 0.000 0.000 0.240 91 A C 0.644 178.258 177.584 0.049 0.000 1.053 91 A CA 0.806 52.866 52.037 0.039 0.000 0.755 91 A CB -0.516 18.500 19.000 0.027 0.000 0.978 91 A HN 0.417 nan 8.150 nan 0.000 0.507 92 G N 0.446 109.273 108.800 0.046 0.000 2.646 92 G HA2 0.546 4.506 3.960 0.000 0.000 0.291 92 G HA3 0.546 4.506 3.960 0.000 0.000 0.291 92 G C -1.388 173.525 174.900 0.022 0.000 1.445 92 G CA -0.771 44.363 45.100 0.057 0.000 0.814 92 G HN 0.740 nan 8.290 nan 0.000 0.495 93 L N 0.060 121.315 121.223 0.053 0.000 2.354 93 L HA 0.797 5.137 4.340 0.000 0.000 0.264 93 L C 0.746 177.691 176.870 0.124 0.000 1.008 93 L CA -0.965 53.891 54.840 0.027 0.000 0.819 93 L CB 2.421 44.497 42.059 0.028 0.000 1.339 93 L HN 0.785 nan 8.230 nan 0.000 0.420 94 G N 1.135 109.948 108.800 0.021 0.000 2.509 94 G HA2 0.703 4.663 3.960 0.000 0.000 0.328 94 G HA3 0.703 4.663 3.960 0.000 0.000 0.328 94 G C -1.743 173.185 174.900 0.047 0.000 1.194 94 G CA -0.369 44.741 45.100 0.016 0.000 0.967 94 G HN 0.347 nan 8.290 nan 0.000 0.488 95 L N 0.297 121.558 121.223 0.064 0.000 2.737 95 L HA 0.587 4.927 4.340 0.000 0.000 0.261 95 L C -1.768 175.147 176.870 0.075 0.000 0.949 95 L CA -0.613 54.269 54.840 0.070 0.000 0.952 95 L CB 1.733 43.846 42.059 0.090 0.000 1.337 95 L HN 0.528 nan 8.230 nan 0.000 0.430 96 L N 4.838 126.105 121.223 0.074 0.000 2.386 96 L HA 1.086 5.426 4.340 0.000 0.000 0.271 96 L C -0.119 176.793 176.870 0.070 0.000 0.993 96 L CA 0.673 55.592 54.840 0.131 0.000 0.819 96 L CB 1.843 44.027 42.059 0.209 0.000 1.294 96 L HN 0.835 nan 8.230 nan 0.000 0.414 97 G N 3.406 112.166 108.800 -0.066 0.000 2.353 97 G HA2 0.187 4.147 3.960 0.000 0.000 0.308 97 G HA3 0.187 4.147 3.960 0.000 0.000 0.308 97 G C -3.357 171.424 174.900 -0.198 0.000 1.418 97 G CA -0.941 43.812 45.100 -0.578 0.000 0.966 97 G HN 0.442 nan 8.290 nan 0.000 0.638 98 P HA 0.177 nan 4.420 nan 0.000 0.262 98 P C 1.309 178.600 177.300 -0.015 0.000 1.182 98 P CA -0.372 62.775 63.100 0.078 0.000 0.761 98 P CB 0.861 32.608 31.700 0.077 0.000 0.795 99 L N 4.777 125.981 121.223 -0.032 0.000 2.021 99 L HA -0.245 4.095 4.340 0.000 0.000 0.215 99 L C 2.071 178.930 176.870 -0.018 0.000 1.074 99 L CA 1.989 56.808 54.840 -0.035 0.000 0.760 99 L CB -0.973 41.055 42.059 -0.052 0.000 0.889 99 L HN 0.463 nan 8.230 nan 0.000 0.433 100 E N -0.532 119.664 120.200 -0.007 0.000 2.409 100 E HA -0.148 4.202 4.350 0.000 0.000 0.198 100 E C 1.680 178.283 176.600 0.005 0.000 1.024 100 E CA 1.084 57.485 56.400 0.002 0.000 0.861 100 E CB -0.374 29.333 29.700 0.013 0.000 0.788 100 E HN 0.584 nan 8.360 nan 0.000 0.521 101 A N 1.199 124.020 122.820 0.000 0.000 2.238 101 A HA 0.238 4.558 4.320 0.000 0.000 0.210 101 A C 1.264 178.845 177.584 -0.005 0.000 1.179 101 A CA -0.285 51.753 52.037 0.001 0.000 0.827 101 A CB -0.108 18.888 19.000 -0.007 0.000 0.856 101 A HN 0.146 nan 8.150 nan 0.000 0.488 102 L N 0.785 122.002 121.223 -0.010 0.000 2.331 102 L HA 0.422 4.762 4.340 0.000 0.000 0.278 102 L C 1.044 177.916 176.870 0.002 0.000 1.106 102 L CA -0.580 54.258 54.840 -0.003 0.000 0.824 102 L CB 0.774 42.831 42.059 -0.004 0.000 1.142 102 L HN 0.280 nan 8.230 nan 0.000 0.443 103 G N 1.135 109.939 108.800 0.007 0.000 2.491 103 G HA2 0.020 3.980 3.960 0.000 0.000 0.242 103 G HA3 0.020 3.980 3.960 0.000 0.000 0.242 103 G C 0.659 175.562 174.900 0.005 0.000 1.266 103 G CA -0.313 44.791 45.100 0.007 0.000 0.844 103 G HN 0.913 nan 8.290 nan 0.000 0.571 104 E N 0.737 120.939 120.200 0.003 0.000 2.085 104 E HA -0.176 4.175 4.350 0.000 0.000 0.194 104 E C 1.374 177.977 176.600 0.004 0.000 0.994 104 E CA 1.482 57.883 56.400 0.002 0.000 0.801 104 E CB 0.094 29.795 29.700 0.001 0.000 0.743 104 E HN 0.571 nan 8.360 nan 0.000 0.453 105 D N 0.168 120.571 120.400 0.005 0.000 2.117 105 D HA -0.152 4.488 4.640 0.000 0.000 0.197 105 D C 1.837 178.142 176.300 0.008 0.000 0.987 105 D CA 1.261 55.264 54.000 0.006 0.000 0.829 105 D CB -0.267 40.537 40.800 0.006 0.000 0.961 105 D HN 0.298 nan 8.370 nan 0.000 0.460 106 A N 0.878 123.704 122.820 0.010 0.000 1.877 106 A HA -0.134 4.186 4.320 0.000 0.000 0.216 106 A C 2.590 180.183 177.584 0.016 0.000 1.186 106 A CA 1.214 53.259 52.037 0.013 0.000 0.620 106 A CB -0.793 18.215 19.000 0.015 0.000 0.822 106 A HN 0.131 nan 8.150 nan 0.000 0.443 107 V N -0.053 119.868 119.914 0.012 0.000 2.255 107 V HA -0.281 3.839 4.120 0.000 0.000 0.247 107 V C 3.088 179.188 176.094 0.010 0.000 1.051 107 V CA 2.089 64.396 62.300 0.012 0.000 1.018 107 V CB -1.336 30.489 31.823 0.003 0.000 0.641 107 V HN 0.626 nan 8.190 nan 0.000 0.445 108 A N -0.399 122.425 122.820 0.006 0.000 1.908 108 A HA -0.239 4.081 4.320 0.000 0.000 0.218 108 A C 2.479 180.067 177.584 0.008 0.000 1.181 108 A CA 2.403 54.443 52.037 0.005 0.000 0.627 108 A CB -0.791 18.211 19.000 0.003 0.000 0.818 108 A HN 0.520 nan 8.150 nan 0.000 0.445 109 S N -0.531 115.175 115.700 0.011 0.000 2.368 109 S HA -0.134 4.336 4.470 0.000 0.000 0.225 109 S C 1.882 176.492 174.600 0.017 0.000 1.030 109 S CA 1.417 59.624 58.200 0.012 0.000 0.999 109 S CB -0.478 62.730 63.200 0.012 0.000 0.844 109 S HN 0.356 nan 8.310 nan 0.000 0.459 110 V N 2.136 122.064 119.914 0.023 0.000 2.295 110 V HA -0.124 3.996 4.120 0.000 0.000 0.246 110 V C 2.255 178.361 176.094 0.020 0.000 1.049 110 V CA 1.267 63.588 62.300 0.035 0.000 1.024 110 V CB -0.596 31.260 31.823 0.055 0.000 0.648 110 V HN 0.388 nan 8.190 nan 0.000 0.447 111 L N 0.014 121.244 121.223 0.011 0.000 2.093 111 L HA -0.149 4.191 4.340 0.000 0.000 0.208 111 L C 2.326 179.198 176.870 0.004 0.000 1.085 111 L CA 2.233 57.074 54.840 0.002 0.000 0.755 111 L CB -1.442 40.616 42.059 -0.002 0.000 0.904 111 L HN 0.448 nan 8.230 nan 0.000 0.435 112 D N -0.446 119.958 120.400 0.007 0.000 2.117 112 D HA -0.145 4.496 4.640 0.000 0.000 0.197 112 D C 2.176 178.483 176.300 0.012 0.000 0.987 112 D CA 1.007 55.012 54.000 0.008 0.000 0.829 112 D CB 0.349 41.154 40.800 0.009 0.000 0.961 112 D HN 0.041 nan 8.370 nan 0.000 0.460 113 V N 0.522 120.445 119.914 0.014 0.000 2.283 113 V HA -0.143 3.977 4.120 0.000 0.000 0.243 113 V C 2.073 178.177 176.094 0.018 0.000 1.039 113 V CA 1.676 63.987 62.300 0.017 0.000 1.016 113 V CB -0.616 31.219 31.823 0.019 0.000 0.650 113 V HN 0.200 nan 8.190 nan 0.000 0.449 114 N N 0.062 118.772 118.700 0.015 0.000 2.171 114 N HA -0.088 4.652 4.740 0.000 0.000 0.184 114 N C 1.545 177.054 175.510 -0.000 0.000 1.021 114 N CA 1.460 54.515 53.050 0.008 0.000 0.854 114 N CB -0.292 38.190 38.487 -0.008 0.000 0.994 114 N HN 0.378 nan 8.380 nan 0.000 0.426 115 V N -0.305 119.608 119.914 -0.002 0.000 2.484 115 V HA 0.036 4.156 4.120 0.000 0.000 0.236 115 V C 2.272 178.368 176.094 0.003 0.000 1.062 115 V CA 0.532 62.830 62.300 -0.003 0.000 1.081 115 V CB -0.601 31.218 31.823 -0.007 0.000 0.751 115 V HN -0.041 nan 8.190 nan 0.000 0.484 116 V N 1.637 121.554 119.914 0.005 0.000 2.407 116 V HA -0.154 3.966 4.120 0.000 0.000 0.248 116 V C 2.673 178.776 176.094 0.014 0.000 1.055 116 V CA 2.221 64.526 62.300 0.007 0.000 1.049 116 V CB -1.572 30.255 31.823 0.006 0.000 0.662 116 V HN 0.612 nan 8.190 nan 0.000 0.455 117 G N -0.110 108.700 108.800 0.017 0.000 2.440 117 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 117 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 117 G C 1.687 176.605 174.900 0.031 0.000 1.154 117 G CA 1.596 46.712 45.100 0.025 0.000 0.767 117 G HN 0.477 nan 8.290 nan 0.000 0.552 118 T N 0.766 115.334 114.554 0.024 0.000 2.777 118 T HA -0.082 4.268 4.350 0.000 0.000 0.266 118 T C 2.553 177.270 174.700 0.028 0.000 1.040 118 T CA 1.088 63.202 62.100 0.025 0.000 1.141 118 T CB -0.249 68.627 68.868 0.013 0.000 0.868 118 T HN 0.057 nan 8.240 nan 0.000 0.444 119 V N 1.707 121.633 119.914 0.019 0.000 2.287 119 V HA -0.234 3.886 4.120 0.000 0.000 0.248 119 V C 2.648 178.759 176.094 0.028 0.000 1.053 119 V CA 1.727 64.037 62.300 0.016 0.000 1.027 119 V CB -0.576 31.251 31.823 0.007 0.000 0.646 119 V HN 0.409 nan 8.190 nan 0.000 0.447 120 R N -0.932 119.587 120.500 0.033 0.000 2.091 120 R HA -0.174 4.167 4.340 0.000 0.000 0.238 120 R C 2.342 178.692 176.300 0.084 0.000 1.136 120 R CA 1.598 57.723 56.100 0.041 0.000 0.959 120 R CB -0.390 29.934 30.300 0.039 0.000 0.856 120 R HN 0.374 nan 8.270 nan 0.000 0.437 121 M N 0.519 120.187 119.600 0.114 0.000 2.086 121 M HA -0.149 4.332 4.480 0.000 0.000 0.261 121 M C 2.370 178.821 176.300 0.252 0.000 1.067 121 M CA 1.641 57.071 55.300 0.217 0.000 1.116 121 M CB -0.870 31.797 32.600 0.113 0.000 1.348 121 M HN 0.163 nan 8.290 nan 0.000 0.407 122 L N -0.455 120.841 121.223 0.123 0.000 2.093 122 L HA -0.232 4.108 4.340 0.000 0.000 0.208 122 L C 2.571 179.481 176.870 0.067 0.000 1.085 122 L CA 1.150 56.045 54.840 0.092 0.000 0.755 122 L CB -0.667 41.412 42.059 0.033 0.000 0.904 122 L HN 0.395 nan 8.230 nan 0.000 0.435 123 Q N -0.248 119.575 119.800 0.038 0.000 2.124 123 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 123 Q C 2.448 178.427 176.000 -0.034 0.000 0.977 123 Q CA 1.545 57.345 55.803 -0.005 0.000 0.850 123 Q CB -0.247 28.484 28.738 -0.012 0.000 0.901 123 Q HN 0.569 nan 8.270 nan 0.000 0.429 124 A N -0.161 122.637 122.820 -0.037 0.000 1.929 124 A HA -0.095 4.226 4.320 0.000 0.000 0.216 124 A C 1.466 178.812 177.584 -0.397 0.000 1.176 124 A CA 1.111 53.006 52.037 -0.237 0.000 0.628 124 A CB -0.264 18.552 19.000 -0.308 0.000 0.816 124 A HN 0.329 nan 8.150 nan 0.000 0.444 125 F N -2.172 117.762 119.950 -0.026 0.000 2.694 125 F HA 0.223 4.748 4.527 -0.003 0.000 0.292 125 F C 1.679 177.463 175.800 -0.027 0.000 1.121 125 F CA -0.079 57.906 58.000 -0.024 0.000 1.352 125 F CB 0.089 39.079 39.000 -0.017 0.000 1.107 125 F HN 0.143 nan 8.300 nan 0.000 0.597 126 L N 1.600 122.894 121.223 0.117 0.000 2.017 126 L HA -0.038 4.302 4.340 0.000 0.000 0.208 126 L C -0.716 176.149 176.870 -0.009 0.000 1.073 126 L CA 2.183 57.042 54.840 0.031 0.000 0.745 126 L CB -1.649 40.394 42.059 -0.026 0.000 0.894 126 L HN -0.114 nan 8.230 nan 0.000 0.432 127 P HA -0.195 nan 4.420 nan 0.000 0.216 127 P C 1.192 178.490 177.300 -0.003 0.000 1.157 127 P CA 1.775 64.857 63.100 -0.030 0.000 0.880 127 P CB 0.012 31.686 31.700 -0.043 0.000 0.791 128 D N -1.458 118.943 120.400 0.002 0.000 2.117 128 D HA -0.145 4.495 4.640 0.000 0.000 0.197 128 D C 1.884 178.212 176.300 0.047 0.000 0.987 128 D CA 1.288 55.302 54.000 0.022 0.000 0.829 128 D CB -0.559 40.255 40.800 0.023 0.000 0.961 128 D HN 0.053 nan 8.370 nan 0.000 0.460 129 M N -0.154 119.480 119.600 0.057 0.000 2.086 129 M HA -0.142 4.338 4.480 0.000 0.000 0.261 129 M C 2.212 178.548 176.300 0.060 0.000 1.067 129 M CA 1.365 56.700 55.300 0.058 0.000 1.116 129 M CB -0.244 32.387 32.600 0.052 0.000 1.348 129 M HN -0.073 nan 8.290 nan 0.000 0.407 130 K N -0.098 120.329 120.400 0.045 0.000 2.063 130 K HA -0.178 4.142 4.320 0.000 0.000 0.208 130 K C 2.139 178.835 176.600 0.160 0.000 1.048 130 K CA 1.280 57.642 56.287 0.125 0.000 0.928 130 K CB -0.300 32.212 32.500 0.020 0.000 0.713 130 K HN 0.272 nan 8.250 nan 0.000 0.442 131 R N 1.299 121.854 120.500 0.092 0.000 2.081 131 R HA -0.102 4.238 4.340 0.000 0.000 0.235 131 R C 2.085 178.424 176.300 0.064 0.000 1.131 131 R CA 1.413 57.557 56.100 0.074 0.000 0.960 131 R CB 0.047 30.374 30.300 0.045 0.000 0.856 131 R HN 0.119 nan 8.270 nan 0.000 0.436 132 R N -0.958 119.579 120.500 0.061 0.000 2.148 132 R HA 0.016 4.357 4.340 0.000 0.000 0.223 132 R C 1.071 177.404 176.300 0.056 0.000 1.088 132 R CA 0.809 56.941 56.100 0.053 0.000 0.985 132 R CB 0.061 30.394 30.300 0.055 0.000 0.880 132 R HN 0.546 nan 8.270 nan 0.000 0.451 133 G N 1.464 110.308 108.800 0.072 0.000 2.160 133 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 133 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 133 G C -0.135 174.794 174.900 0.049 0.000 1.022 133 G CA 0.469 45.610 45.100 0.068 0.000 0.741 133 G HN 0.510 nan 8.290 nan 0.000 0.508 134 S N -1.793 113.937 115.700 0.051 0.000 2.547 134 S HA 0.995 5.465 4.470 0.000 0.000 0.270 134 S C -0.259 174.376 174.600 0.060 0.000 1.150 134 S CA 0.257 58.489 58.200 0.054 0.000 0.850 134 S CB 2.196 65.439 63.200 0.072 0.000 1.118 134 S HN 2.460 nan 8.310 nan 0.000 0.461 135 G N 1.398 110.245 108.800 0.079 0.000 2.306 135 G HA2 0.410 4.370 3.960 0.000 0.000 0.340 135 G HA3 0.410 4.370 3.960 0.000 0.000 0.340 135 G C -2.085 172.879 174.900 0.107 0.000 1.630 135 G CA -1.137 44.015 45.100 0.086 0.000 0.937 135 G HN 0.661 nan 8.290 nan 0.000 0.693 136 R N 0.178 120.746 120.500 0.113 0.000 2.494 136 R HA 0.724 5.064 4.340 0.000 0.000 0.305 136 R C -0.689 175.654 176.300 0.072 0.000 0.959 136 R CA -0.826 55.350 56.100 0.126 0.000 0.864 136 R CB 1.928 32.302 30.300 0.122 0.000 1.159 136 R HN 0.534 nan 8.270 nan 0.000 0.446 137 V N 4.967 124.921 119.914 0.067 0.000 2.444 137 V HA 0.459 4.579 4.120 0.000 0.000 0.294 137 V C -0.067 176.049 176.094 0.036 0.000 1.022 137 V CA -0.738 61.583 62.300 0.035 0.000 0.850 137 V CB 1.879 33.716 31.823 0.023 0.000 0.992 137 V HN 0.489 nan 8.190 nan 0.000 0.426 138 L N 5.419 126.667 121.223 0.041 0.000 2.322 138 L HA 0.711 5.051 4.340 0.000 0.000 0.281 138 L C -0.709 176.204 176.870 0.073 0.000 1.014 138 L CA -0.806 54.059 54.840 0.042 0.000 0.815 138 L CB 2.038 44.163 42.059 0.111 0.000 1.247 138 L HN 0.337 nan 8.230 nan 0.000 0.421 139 V N 1.345 121.269 119.914 0.017 0.000 2.448 139 V HA 0.274 4.394 4.120 0.000 0.000 0.295 139 V C 0.190 176.306 176.094 0.036 0.000 1.025 139 V CA -0.581 61.743 62.300 0.040 0.000 0.859 139 V CB 1.990 33.812 31.823 -0.002 0.000 0.988 139 V HN 0.735 nan 8.190 nan 0.000 0.431 140 T N 4.638 119.284 114.554 0.152 0.000 2.769 140 T HA 0.426 4.777 4.350 0.000 0.000 0.293 140 T C 0.623 175.357 174.700 0.057 0.000 0.931 140 T CA 0.331 62.545 62.100 0.189 0.000 1.139 140 T CB 0.670 69.712 68.868 0.290 0.000 0.881 140 T HN 0.940 nan 8.240 nan 0.000 0.532 141 G N 1.549 110.334 108.800 -0.024 0.000 2.705 141 G HA2 0.683 4.643 3.960 0.000 0.000 0.299 141 G HA3 0.683 4.643 3.960 0.000 0.000 0.299 141 G C -0.808 174.075 174.900 -0.029 0.000 1.315 141 G CA -0.626 44.431 45.100 -0.071 0.000 1.045 141 G HN 0.719 nan 8.290 nan 0.000 0.517 142 S N -2.304 113.361 115.700 -0.059 0.000 2.579 142 S HA 0.334 4.805 4.470 0.000 0.000 0.272 142 S C 0.836 175.406 174.600 -0.051 0.000 1.141 142 S CA -0.436 57.768 58.200 0.007 0.000 0.843 142 S CB 1.668 64.941 63.200 0.121 0.000 1.122 142 S HN 0.468 nan 8.310 nan 0.000 0.468 143 V N 3.204 123.093 119.914 -0.041 0.000 2.626 143 V HA 0.026 4.147 4.120 0.000 0.000 0.252 143 V C 2.437 178.496 176.094 -0.058 0.000 1.067 143 V CA 2.335 64.593 62.300 -0.070 0.000 1.081 143 V CB -0.974 30.689 31.823 -0.266 0.000 0.686 143 V HN 0.979 nan 8.190 nan 0.000 0.468 144 G N -0.190 108.630 108.800 0.034 0.000 2.679 144 G HA2 -0.027 3.933 3.960 0.000 0.000 0.212 144 G HA3 -0.027 3.933 3.960 0.000 0.000 0.212 144 G C 1.349 176.328 174.900 0.131 0.000 1.137 144 G CA 0.682 45.883 45.100 0.168 0.000 0.787 144 G HN 0.599 nan 8.290 nan 0.000 0.534 145 G N -0.053 108.688 108.800 -0.099 0.000 2.939 145 G HA2 0.218 4.179 3.960 0.000 0.000 0.210 145 G HA3 0.218 4.179 3.960 0.000 0.000 0.210 145 G C 1.339 175.657 174.900 -0.970 0.000 1.160 145 G CA -0.029 44.878 45.100 -0.321 0.000 0.770 145 G HN 0.416 nan 8.290 nan 0.000 0.543 146 L N -0.446 120.403 121.223 -0.625 0.000 2.672 146 L HA 0.491 4.831 4.340 0.000 0.000 0.236 146 L C 0.636 177.253 176.870 -0.420 0.000 1.092 146 L CA 0.094 54.586 54.840 -0.579 0.000 0.887 146 L CB 0.148 42.094 42.059 -0.188 0.000 1.168 146 L HN 0.278 nan 8.230 nan 0.000 0.502 147 M N -1.513 118.009 119.600 -0.130 0.000 2.414 147 M HA 0.619 5.099 4.480 0.000 0.000 0.287 147 M C -0.616 175.886 176.300 0.337 0.000 1.181 147 M CA -0.588 54.717 55.300 0.009 0.000 0.933 147 M CB 1.590 34.089 32.600 -0.169 0.000 1.732 147 M HN -0.114 nan 8.290 nan 0.000 0.486 148 G N 2.950 111.926 108.800 0.294 0.000 2.432 148 G HA2 0.614 4.574 3.960 0.000 0.000 0.257 148 G HA3 0.614 4.574 3.960 0.000 0.000 0.257 148 G C -1.106 173.986 174.900 0.319 0.000 1.238 148 G CA -0.693 44.553 45.100 0.244 0.000 0.838 148 G HN 0.717 nan 8.290 nan 0.000 0.547 149 L N 3.730 125.073 121.223 0.199 0.000 2.381 149 L HA 0.374 4.714 4.340 0.000 0.000 0.274 149 L C -2.001 174.861 176.870 -0.012 0.000 0.988 149 L CA -2.161 52.774 54.840 0.159 0.000 0.824 149 L CB 2.967 45.154 42.059 0.213 0.000 1.263 149 L HN 0.386 nan 8.230 nan 0.000 0.410 150 P HA 0.053 nan 4.420 nan 0.000 0.266 150 P C -0.039 177.019 177.300 -0.403 0.000 1.195 150 P CA 0.194 63.148 63.100 -0.242 0.000 0.768 150 P CB 0.429 32.114 31.700 -0.025 0.000 0.838 151 F N -0.633 119.201 119.950 -0.193 0.000 2.871 151 F HA -0.210 4.318 4.527 0.001 0.000 0.326 151 F C 0.905 176.594 175.800 -0.185 0.000 0.675 151 F CA 0.909 58.775 58.000 -0.224 0.000 1.188 151 F CB -2.325 36.566 39.000 -0.181 0.000 1.567 151 F HN 0.418 nan 8.300 nan 0.000 0.325 152 N N 0.241 118.917 118.700 -0.041 0.000 2.365 152 N HA 0.063 4.803 4.740 0.000 0.000 0.257 152 N C 0.720 176.283 175.510 0.088 0.000 1.287 152 N CA 0.191 53.293 53.050 0.086 0.000 0.882 152 N CB 0.291 38.875 38.487 0.162 0.000 1.250 152 N HN 0.307 nan 8.380 nan 0.000 0.507 153 D N 0.693 121.089 120.400 -0.008 0.000 2.116 153 D HA -0.129 4.511 4.640 0.000 0.000 0.193 153 D C 1.888 178.171 176.300 -0.029 0.000 0.998 153 D CA 1.307 55.276 54.000 -0.051 0.000 0.836 153 D CB 0.256 41.007 40.800 -0.082 0.000 0.951 153 D HN 0.071 nan 8.370 nan 0.000 0.449 154 V N 0.397 120.322 119.914 0.018 0.000 2.488 154 V HA -0.203 3.917 4.120 0.000 0.000 0.246 154 V C 2.184 178.313 176.094 0.058 0.000 1.046 154 V CA 0.912 63.225 62.300 0.021 0.000 1.053 154 V CB -0.648 31.192 31.823 0.029 0.000 0.679 154 V HN 0.119 nan 8.190 nan 0.000 0.458 155 Y N 0.713 121.020 120.300 0.011 0.000 2.097 155 Y HA -0.312 4.261 4.550 0.039 0.000 0.282 155 Y C 2.586 178.525 175.900 0.065 0.000 1.152 155 Y CA 2.013 60.137 58.100 0.040 0.000 1.136 155 Y CB -0.763 37.731 38.460 0.057 0.000 0.975 155 Y HN 0.232 nan 8.280 nan 0.000 0.498 156 C N 0.511 119.838 119.300 0.046 0.000 2.429 156 C HA -0.123 4.337 4.460 0.000 0.000 0.277 156 C C 3.074 178.057 174.990 -0.011 0.000 1.262 156 C CA 1.079 60.115 59.018 0.031 0.000 1.733 156 C CB -1.841 25.948 27.740 0.083 0.000 2.010 156 C HN 0.758 nan 8.230 nan 0.000 0.483 157 A N 1.430 124.183 122.820 -0.113 0.000 1.892 157 A HA -0.235 4.085 4.320 0.000 0.000 0.218 157 A C 2.328 179.891 177.584 -0.035 0.000 1.188 157 A CA 2.768 54.732 52.037 -0.122 0.000 0.631 157 A CB -1.009 17.929 19.000 -0.103 0.000 0.822 157 A HN 0.731 nan 8.150 nan 0.000 0.447 158 S N -0.682 114.973 115.700 -0.075 0.000 2.383 158 S HA -0.141 4.329 4.470 0.000 0.000 0.227 158 S C 1.833 176.373 174.600 -0.099 0.000 1.026 158 S CA 1.390 59.541 58.200 -0.082 0.000 0.981 158 S CB -0.207 62.935 63.200 -0.096 0.000 0.818 158 S HN 0.448 nan 8.310 nan 0.000 0.472 159 K N 0.549 120.842 120.400 -0.179 0.000 2.116 159 K HA 0.196 4.517 4.320 0.000 0.000 0.203 159 K C 1.654 178.233 176.600 -0.036 0.000 1.052 159 K CA 0.656 56.840 56.287 -0.171 0.000 0.952 159 K CB -0.806 31.504 32.500 -0.317 0.000 0.729 159 K HN 0.453 nan 8.250 nan 0.000 0.446 160 F N 1.671 121.531 119.950 -0.151 0.000 2.146 160 F HA -0.121 4.377 4.527 -0.049 0.000 0.298 160 F C 2.418 178.167 175.800 -0.085 0.000 1.096 160 F CA 1.098 59.037 58.000 -0.102 0.000 1.275 160 F CB -0.768 38.181 39.000 -0.085 0.000 1.008 160 F HN 0.003 nan 8.300 nan 0.000 0.480 161 A N 0.119 123.012 122.820 0.123 0.000 1.908 161 A HA -0.186 4.134 4.320 0.000 0.000 0.218 161 A C 2.286 179.872 177.584 0.003 0.000 1.181 161 A CA 1.622 53.685 52.037 0.043 0.000 0.627 161 A CB -1.147 17.862 19.000 0.014 0.000 0.818 161 A HN 0.400 nan 8.150 nan 0.000 0.445 162 L N -0.616 120.594 121.223 -0.022 0.000 2.083 162 L HA -0.186 4.155 4.340 0.000 0.000 0.209 162 L C 2.678 179.515 176.870 -0.056 0.000 1.083 162 L CA 1.228 56.044 54.840 -0.040 0.000 0.752 162 L CB -0.583 41.442 42.059 -0.056 0.000 0.899 162 L HN 0.398 nan 8.230 nan 0.000 0.433 163 E N 0.243 120.395 120.200 -0.081 0.000 2.058 163 E HA -0.187 4.163 4.350 0.000 0.000 0.194 163 E C 2.179 178.742 176.600 -0.061 0.000 0.997 163 E CA 1.536 57.873 56.400 -0.105 0.000 0.801 163 E CB -0.482 29.112 29.700 -0.177 0.000 0.746 163 E HN 0.528 nan 8.360 nan 0.000 0.450 164 G N 1.489 110.271 108.800 -0.030 0.000 2.402 164 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 164 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 164 G C 1.660 176.550 174.900 -0.016 0.000 1.162 164 G CA 0.778 45.871 45.100 -0.012 0.000 0.777 164 G HN 0.205 nan 8.290 nan 0.000 0.539 165 L N 0.741 121.954 121.223 -0.017 0.000 1.989 165 L HA -0.080 4.260 4.340 0.000 0.000 0.211 165 L C 2.783 179.639 176.870 -0.023 0.000 1.071 165 L CA 1.913 56.742 54.840 -0.017 0.000 0.749 165 L CB -0.895 41.155 42.059 -0.016 0.000 0.890 165 L HN 0.260 nan 8.230 nan 0.000 0.431 166 C N -0.571 118.711 119.300 -0.030 0.000 2.440 166 C HA -0.105 4.356 4.460 0.000 0.000 0.278 166 C C 2.680 177.653 174.990 -0.028 0.000 1.295 166 C CA 0.866 59.866 59.018 -0.030 0.000 1.738 166 C CB -0.836 26.880 27.740 -0.040 0.000 1.987 166 C HN 0.675 nan 8.230 nan 0.000 0.492 167 E N 1.072 121.252 120.200 -0.033 0.000 2.077 167 E HA -0.168 4.182 4.350 0.000 0.000 0.193 167 E C 2.144 178.735 176.600 -0.016 0.000 0.989 167 E CA 1.425 57.809 56.400 -0.026 0.000 0.800 167 E CB -0.008 29.672 29.700 -0.032 0.000 0.746 167 E HN 0.545 nan 8.360 nan 0.000 0.452 168 S N 0.598 116.289 115.700 -0.016 0.000 2.370 168 S HA -0.150 4.320 4.470 0.000 0.000 0.226 168 S C 1.932 176.523 174.600 -0.015 0.000 1.033 168 S CA 0.993 59.186 58.200 -0.012 0.000 1.011 168 S CB -0.230 62.963 63.200 -0.012 0.000 0.852 168 S HN 0.266 nan 8.310 nan 0.000 0.457 169 L N 0.994 122.202 121.223 -0.024 0.000 2.056 169 L HA -0.108 4.232 4.340 0.000 0.000 0.207 169 L C 2.771 179.624 176.870 -0.028 0.000 1.078 169 L CA 1.104 55.921 54.840 -0.038 0.000 0.749 169 L CB -0.652 41.382 42.059 -0.043 0.000 0.901 169 L HN 0.327 nan 8.230 nan 0.000 0.433 170 A N -0.387 122.426 122.820 -0.010 0.000 1.940 170 A HA -0.168 4.153 4.320 0.000 0.000 0.219 170 A C 2.317 179.916 177.584 0.025 0.000 1.176 170 A CA 1.804 53.847 52.037 0.010 0.000 0.631 170 A CB -0.827 18.180 19.000 0.012 0.000 0.814 170 A HN 0.210 nan 8.150 nan 0.000 0.446 171 V N -0.382 119.543 119.914 0.018 0.000 2.407 171 V HA -0.233 3.887 4.120 0.000 0.000 0.248 171 V C 2.483 178.609 176.094 0.055 0.000 1.055 171 V CA 2.012 64.331 62.300 0.031 0.000 1.049 171 V CB -0.714 31.121 31.823 0.021 0.000 0.662 171 V HN 0.623 nan 8.190 nan 0.000 0.455 172 L N -0.356 120.892 121.223 0.042 0.000 2.044 172 L HA -0.013 4.327 4.340 0.000 0.000 0.205 172 L C 2.072 179.036 176.870 0.156 0.000 1.075 172 L CA 1.793 56.680 54.840 0.078 0.000 0.747 172 L CB -0.487 41.566 42.059 -0.010 0.000 0.903 172 L HN 0.197 nan 8.230 nan 0.000 0.435 173 L N -0.763 120.487 121.223 0.044 0.000 2.456 173 L HA -0.136 4.204 4.340 0.000 0.000 0.224 173 L C 2.339 179.329 176.870 0.200 0.000 1.148 173 L CA 0.056 54.941 54.840 0.075 0.000 0.825 173 L CB -0.618 41.407 42.059 -0.057 0.000 0.937 173 L HN 0.349 nan 8.230 nan 0.000 0.450 174 L N 1.864 123.179 121.223 0.153 0.000 1.991 174 L HA -0.191 4.149 4.340 0.000 0.000 0.221 174 L C -0.237 176.697 176.870 0.106 0.000 1.079 174 L CA 2.414 57.324 54.840 0.116 0.000 0.778 174 L CB -1.507 40.606 42.059 0.090 0.000 0.893 174 L HN 0.199 nan 8.230 nan 0.000 0.437 175 P HA -0.054 nan 4.420 nan 0.000 0.249 175 P C 1.351 178.593 177.300 -0.097 0.000 1.229 175 P CA 0.820 63.907 63.100 -0.020 0.000 0.788 175 P CB -0.111 31.529 31.700 -0.101 0.000 1.072 176 F N 0.613 120.533 119.950 -0.051 0.000 2.710 176 F HA 0.261 4.790 4.527 0.004 0.000 0.298 176 F C 1.985 177.729 175.800 -0.094 0.000 1.137 176 F CA 1.278 59.242 58.000 -0.059 0.000 1.444 176 F CB -0.598 38.368 39.000 -0.056 0.000 1.111 176 F HN 0.081 nan 8.300 nan 0.000 0.580 177 G N 0.307 109.103 108.800 -0.007 0.000 2.159 177 G HA2 -0.250 3.710 3.960 0.000 0.000 0.256 177 G HA3 -0.250 3.710 3.960 0.000 0.000 0.256 177 G C -0.097 174.573 174.900 -0.384 0.000 0.977 177 G CA 0.158 45.167 45.100 -0.151 0.000 0.652 177 G HN 0.149 nan 8.290 nan 0.000 0.531 178 V N 2.864 122.602 119.914 -0.293 0.000 2.370 178 V HA 0.492 4.612 4.120 0.000 0.000 0.279 178 V C -0.000 175.897 176.094 -0.328 0.000 1.029 178 V CA -1.010 61.146 62.300 -0.239 0.000 0.870 178 V CB 1.337 33.117 31.823 -0.073 0.000 0.984 178 V HN 0.334 nan 8.190 nan 0.000 0.451 179 H N 5.111 124.217 119.070 0.061 0.000 2.504 179 H HA 0.498 5.053 4.556 -0.001 0.000 0.322 179 H C -0.667 174.686 175.328 0.041 0.000 1.055 179 H CA -0.657 55.424 56.048 0.056 0.000 1.231 179 H CB 2.191 31.991 29.762 0.063 0.000 1.417 179 H HN 0.437 nan 8.280 nan 0.000 0.472 180 L N 2.663 123.965 121.223 0.131 0.000 2.313 180 L HA 0.443 4.784 4.340 0.000 0.000 0.283 180 L C -0.566 176.349 176.870 0.075 0.000 1.013 180 L CA -0.145 54.738 54.840 0.072 0.000 0.816 180 L CB 1.578 43.654 42.059 0.027 0.000 1.236 180 L HN 0.430 nan 8.230 nan 0.000 0.419 181 S N 4.865 120.598 115.700 0.055 0.000 2.541 181 S HA 0.688 5.158 4.470 0.000 0.000 0.280 181 S C -0.954 173.631 174.600 -0.025 0.000 1.112 181 S CA -0.578 57.656 58.200 0.057 0.000 0.925 181 S CB 1.678 64.976 63.200 0.164 0.000 1.067 181 S HN 0.550 nan 8.310 nan 0.000 0.479 182 L N 2.823 124.005 121.223 -0.069 0.000 2.295 182 L HA 0.516 4.856 4.340 0.000 0.000 0.285 182 L C -0.744 175.991 176.870 -0.226 0.000 1.035 182 L CA -0.656 54.096 54.840 -0.147 0.000 0.806 182 L CB 0.777 42.729 42.059 -0.178 0.000 1.214 182 L HN 0.487 nan 8.230 nan 0.000 0.426 183 I N 3.579 123.952 120.570 -0.329 0.000 2.307 183 I HA 0.172 4.342 4.170 0.000 0.000 0.287 183 I C 0.050 175.980 176.117 -0.313 0.000 1.054 183 I CA -0.571 60.452 61.300 -0.461 0.000 1.218 183 I CB 0.742 38.078 38.000 -1.108 0.000 1.398 183 I HN 0.530 nan 8.210 nan 0.000 0.475 184 E N 5.196 125.171 120.200 -0.374 0.000 2.070 184 E HA 0.174 4.524 4.350 0.000 0.000 0.282 184 E C -0.521 176.009 176.600 -0.116 0.000 1.104 184 E CA -0.099 56.099 56.400 -0.336 0.000 0.876 184 E CB 1.020 30.274 29.700 -0.742 0.000 1.055 184 E HN 0.430 nan 8.360 nan 0.000 0.401 185 C N 2.656 121.939 119.300 -0.028 0.000 2.370 185 C HA 0.624 5.084 4.460 0.000 0.000 0.354 185 C C 1.411 176.432 174.990 0.052 0.000 1.218 185 C CA -0.572 58.475 59.018 0.048 0.000 2.154 185 C CB 0.929 28.722 27.740 0.088 0.000 2.391 185 C HN 0.824 nan 8.230 nan 0.000 0.540 186 G N 2.282 111.131 108.800 0.083 0.000 2.574 186 G HA2 0.566 4.526 3.960 0.000 0.000 0.248 186 G HA3 0.566 4.526 3.960 0.000 0.000 0.248 186 G C -2.578 172.260 174.900 -0.104 0.000 1.422 186 G CA -0.497 44.628 45.100 0.042 0.000 1.051 186 G HN 0.603 nan 8.290 nan 0.000 0.560 187 P HA 0.259 nan 4.420 nan 0.000 0.268 187 P C -0.775 176.261 177.300 -0.440 0.000 1.204 187 P CA 0.030 62.682 63.100 -0.746 0.000 0.768 187 P CB 1.331 32.047 31.700 -1.639 0.000 0.842 188 V N 3.999 123.792 119.914 -0.203 0.000 2.656 188 V HA 0.182 4.303 4.120 0.000 0.000 0.307 188 V C 0.363 176.454 176.094 -0.005 0.000 1.051 188 V CA -0.786 61.448 62.300 -0.110 0.000 0.893 188 V CB 1.376 33.176 31.823 -0.038 0.000 0.999 188 V HN 0.556 nan 8.190 nan 0.000 0.426 189 H N 3.862 122.939 119.070 0.013 0.000 3.215 189 H HA 0.347 4.904 4.556 0.002 0.000 0.253 189 H C 0.280 175.535 175.328 -0.122 0.000 1.102 189 H CA 0.366 56.422 56.048 0.012 0.000 1.482 189 H CB 0.321 30.067 29.762 -0.026 0.000 1.542 189 H HN 0.799 nan 8.280 nan 0.000 0.498 190 T N 0.003 114.525 114.554 -0.053 0.000 3.293 190 T HA 0.526 4.876 4.350 0.000 0.000 0.320 190 T C -0.163 174.389 174.700 -0.247 0.000 0.995 190 T CA -1.084 60.797 62.100 -0.365 0.000 1.041 190 T CB 1.060 69.320 68.868 -1.014 0.000 1.058 190 T HN 0.492 nan 8.240 nan 0.000 0.453 191 A N 4.951 127.710 122.820 -0.102 0.000 2.798 191 A HA 0.703 5.023 4.320 0.000 0.000 0.316 191 A C -0.034 177.662 177.584 0.186 0.000 1.506 191 A CA -0.917 51.151 52.037 0.052 0.000 1.162 191 A CB -0.818 18.200 19.000 0.030 0.000 1.138 191 A HN 1.039 nan 8.150 nan 0.000 0.532 192 F N 0.068 120.025 119.950 0.011 0.000 2.574 192 F HA 0.609 5.137 4.527 0.002 0.000 0.313 192 F C 0.317 176.120 175.800 0.005 0.000 1.130 192 F CA -1.631 56.377 58.000 0.013 0.000 0.936 192 F CB 0.761 39.777 39.000 0.026 0.000 1.219 192 F HN 0.430 nan 8.300 nan 0.000 0.445 193 M N 1.451 121.095 119.600 0.073 0.000 7.319 193 M HA -0.393 4.087 4.480 0.000 0.000 0.069 193 M C 1.404 177.651 176.300 -0.089 0.000 0.480 193 M CA 2.257 57.531 55.300 -0.043 0.000 1.311 193 M CB -0.794 31.746 32.600 -0.100 0.000 0.421 193 M HN 1.042 nan 8.290 nan 0.000 0.175 194 E N -1.039 119.083 120.200 -0.129 0.000 4.250 194 E HA -0.251 4.099 4.350 0.000 0.000 0.325 194 E C 0.749 177.324 176.600 -0.041 0.000 0.640 194 E CA 2.236 58.572 56.400 -0.107 0.000 1.343 194 E CB -1.004 28.607 29.700 -0.149 0.000 1.759 194 E HN 0.469 nan 8.360 nan 0.000 0.401 195 K N 1.134 121.520 120.400 -0.023 0.000 2.611 195 K HA 0.063 4.383 4.320 0.000 0.000 0.193 195 K C 1.687 178.294 176.600 0.010 0.000 1.026 195 K CA 0.944 57.230 56.287 -0.001 0.000 1.063 195 K CB -0.443 32.058 32.500 0.002 0.000 0.839 195 K HN 0.282 nan 8.250 nan 0.000 0.505 196 V N -2.173 117.744 119.914 0.005 0.000 3.541 196 V HA 0.026 4.146 4.120 0.000 0.000 0.267 196 V C 1.773 177.883 176.094 0.025 0.000 1.213 196 V CA 0.482 62.789 62.300 0.012 0.000 1.149 196 V CB -0.769 31.056 31.823 0.002 0.000 0.822 196 V HN 0.286 nan 8.190 nan 0.000 0.462 197 L N 1.779 123.023 121.223 0.035 0.000 1.980 197 L HA 0.117 4.457 4.340 0.000 0.000 0.232 197 L C 1.125 178.036 176.870 0.069 0.000 1.092 197 L CA 2.486 57.363 54.840 0.061 0.000 0.808 197 L CB -0.644 41.475 42.059 0.100 0.000 0.908 197 L HN 0.689 nan 8.230 nan 0.000 0.442 198 G N -1.266 107.586 108.800 0.087 0.000 2.249 198 G HA2 0.176 4.136 3.960 0.000 0.000 0.252 198 G HA3 0.176 4.136 3.960 0.000 0.000 0.252 198 G C -0.653 174.322 174.900 0.125 0.000 1.697 198 G CA -0.232 44.922 45.100 0.090 0.000 0.916 198 G HN 0.647 nan 8.290 nan 0.000 0.725 199 S N 2.530 118.291 115.700 0.101 0.000 2.569 199 S HA 0.375 4.846 4.470 0.000 0.000 0.274 199 S C -0.898 173.808 174.600 0.177 0.000 1.353 199 S CA 0.030 58.297 58.200 0.112 0.000 1.023 199 S CB 1.300 64.546 63.200 0.076 0.000 0.876 199 S HN 0.346 nan 8.310 nan 0.000 0.540 200 P HA -0.145 nan 4.420 nan 0.000 0.216 200 P C 1.209 178.628 177.300 0.198 0.000 1.157 200 P CA 1.516 64.846 63.100 0.382 0.000 0.880 200 P CB -0.051 31.876 31.700 0.378 0.000 0.791 201 E N -0.250 119.995 120.200 0.075 0.000 2.033 201 E HA -0.213 4.137 4.350 0.000 0.000 0.199 201 E C 2.067 178.660 176.600 -0.012 0.000 1.011 201 E CA 1.291 57.682 56.400 -0.015 0.000 0.815 201 E CB -0.996 28.705 29.700 0.002 0.000 0.755 201 E HN 0.298 nan 8.360 nan 0.000 0.451 202 E N 0.203 120.425 120.200 0.036 0.000 2.110 202 E HA -0.128 4.222 4.350 0.000 0.000 0.193 202 E C 2.250 178.883 176.600 0.055 0.000 0.988 202 E CA 0.839 57.261 56.400 0.036 0.000 0.804 202 E CB -0.217 29.511 29.700 0.046 0.000 0.745 202 E HN 0.134 nan 8.360 nan 0.000 0.458 203 V N 1.514 121.505 119.914 0.128 0.000 2.270 203 V HA -0.239 3.881 4.120 0.000 0.000 0.245 203 V C 2.500 178.680 176.094 0.144 0.000 1.043 203 V CA 1.510 63.925 62.300 0.192 0.000 1.014 203 V CB -0.570 31.496 31.823 0.405 0.000 0.645 203 V HN 0.183 nan 8.190 nan 0.000 0.447 204 L N 0.740 121.941 121.223 -0.036 0.000 2.079 204 L HA -0.193 4.147 4.340 0.000 0.000 0.210 204 L C 1.816 178.593 176.870 -0.155 0.000 1.081 204 L CA 2.099 56.724 54.840 -0.358 0.000 0.752 204 L CB -0.935 40.573 42.059 -0.919 0.000 0.896 204 L HN 0.331 nan 8.230 nan 0.000 0.433 205 D N -0.767 119.576 120.400 -0.095 0.000 2.310 205 D HA -0.090 4.550 4.640 0.000 0.000 0.212 205 D C 1.677 177.965 176.300 -0.019 0.000 0.965 205 D CA 0.953 54.921 54.000 -0.054 0.000 0.879 205 D CB 0.040 40.818 40.800 -0.037 0.000 0.921 205 D HN 0.364 nan 8.370 nan 0.000 0.510 206 R N -0.999 119.503 120.500 0.004 0.000 2.472 206 R HA 0.254 4.594 4.340 0.000 0.000 0.279 206 R C 0.256 176.577 176.300 0.034 0.000 0.953 206 R CA 0.079 56.189 56.100 0.018 0.000 1.088 206 R CB 1.093 31.406 30.300 0.021 0.000 1.197 206 R HN -0.049 nan 8.270 nan 0.000 0.536 207 T N -0.287 114.296 114.554 0.047 0.000 2.754 207 T HA 0.109 4.459 4.350 0.000 0.000 0.296 207 T C -1.741 173.001 174.700 0.070 0.000 1.205 207 T CA -0.947 61.201 62.100 0.081 0.000 1.009 207 T CB 1.408 70.361 68.868 0.142 0.000 1.368 207 T HN 0.195 nan 8.240 nan 0.000 0.509 208 D N 0.910 121.368 120.400 0.098 0.000 2.348 208 D HA 0.200 4.841 4.640 0.000 0.000 0.249 208 D C 1.377 177.720 176.300 0.072 0.000 1.110 208 D CA -0.642 53.394 54.000 0.060 0.000 0.967 208 D CB 1.166 42.021 40.800 0.091 0.000 1.139 208 D HN 0.566 nan 8.370 nan 0.000 0.466 209 I N 0.337 120.861 120.570 -0.076 0.000 2.361 209 I HA -0.298 3.872 4.170 0.000 0.000 0.251 209 I C 1.908 178.030 176.117 0.009 0.000 1.133 209 I CA 1.040 62.296 61.300 -0.073 0.000 1.413 209 I CB -0.092 37.764 38.000 -0.240 0.000 1.073 209 I HN 0.363 nan 8.210 nan 0.000 0.424 210 H N -0.177 119.013 119.070 0.199 0.000 2.333 210 H HA -0.080 4.476 4.556 -0.001 0.000 0.302 210 H C 2.251 177.751 175.328 0.286 0.000 1.075 210 H CA 1.886 58.062 56.048 0.214 0.000 1.348 210 H CB -0.840 28.999 29.762 0.128 0.000 1.393 210 H HN 0.317 nan 8.280 nan 0.000 0.509 211 T N 1.686 116.460 114.554 0.367 0.000 2.746 211 T HA -0.153 4.197 4.350 0.000 0.000 0.267 211 T C 1.863 176.822 174.700 0.432 0.000 1.039 211 T CA 1.133 63.469 62.100 0.394 0.000 1.142 211 T CB -0.547 68.515 68.868 0.324 0.000 0.866 211 T HN 0.176 nan 8.240 nan 0.000 0.444 212 F N 1.596 121.689 119.950 0.239 0.000 2.126 212 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 212 F C 2.381 178.337 175.800 0.260 0.000 1.096 212 F CA 1.891 60.029 58.000 0.230 0.000 1.255 212 F CB -0.517 38.576 39.000 0.154 0.000 0.997 212 F HN 0.306 nan 8.300 nan 0.000 0.479 213 H N 0.188 119.399 119.070 0.235 0.000 2.319 213 H HA -0.110 4.447 4.556 0.001 0.000 0.299 213 H C 2.300 177.736 175.328 0.180 0.000 1.092 213 H CA 2.023 58.161 56.048 0.151 0.000 1.302 213 H CB -0.156 29.712 29.762 0.177 0.000 1.373 213 H HN -0.024 nan 8.280 nan 0.000 0.497 214 R N -0.415 120.130 120.500 0.075 0.000 2.096 214 R HA -0.123 4.217 4.340 0.000 0.000 0.235 214 R C 2.250 178.709 176.300 0.266 0.000 1.127 214 R CA 1.087 57.292 56.100 0.175 0.000 0.968 214 R CB -1.176 29.304 30.300 0.299 0.000 0.861 214 R HN 0.385 nan 8.270 nan 0.000 0.440 215 F N 0.901 120.595 119.950 -0.426 0.000 2.134 215 F HA -0.252 4.276 4.527 0.001 0.000 0.299 215 F C 2.252 177.743 175.800 -0.515 0.000 1.097 215 F CA 0.998 58.301 58.000 -1.162 0.000 1.264 215 F CB -0.933 37.394 39.000 -1.120 0.000 1.001 215 F HN 0.029 nan 8.300 nan 0.000 0.479 216 Y N 1.152 121.094 120.300 -0.596 0.000 2.128 216 Y HA -0.313 4.237 4.550 0.001 0.000 0.284 216 Y C 2.591 178.292 175.900 -0.331 0.000 1.154 216 Y CA 2.468 60.250 58.100 -0.531 0.000 1.149 216 Y CB -0.663 37.567 38.460 -0.384 0.000 0.976 216 Y HN 0.212 nan 8.280 nan 0.000 0.505 217 Q N -1.258 118.543 119.800 0.002 0.000 2.061 217 Q HA -0.288 4.052 4.340 0.000 0.000 0.204 217 Q C 2.103 178.057 176.000 -0.077 0.000 0.984 217 Q CA 2.088 57.913 55.803 0.037 0.000 0.846 217 Q CB -0.637 28.221 28.738 0.200 0.000 0.902 217 Q HN 0.712 nan 8.270 nan 0.000 0.421 218 Y N 1.349 121.603 120.300 -0.076 0.000 2.128 218 Y HA -0.237 4.316 4.550 0.005 0.000 0.284 218 Y C 1.853 177.650 175.900 -0.171 0.000 1.154 218 Y CA 1.423 59.471 58.100 -0.085 0.000 1.149 218 Y CB -0.289 38.297 38.460 0.211 0.000 0.976 218 Y HN 0.007 nan 8.280 nan 0.000 0.505 219 L N -0.175 120.744 121.223 -0.506 0.000 2.042 219 L HA -0.262 4.078 4.340 0.000 0.000 0.210 219 L C 2.825 179.345 176.870 -0.582 0.000 1.076 219 L CA 1.299 55.760 54.840 -0.632 0.000 0.749 219 L CB -1.108 40.493 42.059 -0.763 0.000 0.893 219 L HN 0.373 nan 8.230 nan 0.000 0.432 220 A N -0.553 121.918 122.820 -0.582 0.000 1.902 220 A HA -0.304 4.016 4.320 0.000 0.000 0.217 220 A C 2.124 179.541 177.584 -0.279 0.000 1.181 220 A CA 2.046 53.829 52.037 -0.424 0.000 0.623 220 A CB -0.845 17.932 19.000 -0.371 0.000 0.818 220 A HN 0.546 nan 8.150 nan 0.000 0.443 221 H N -0.056 118.786 119.070 -0.379 0.000 2.321 221 H HA -0.098 4.457 4.556 -0.002 0.000 0.300 221 H C 2.416 177.547 175.328 -0.330 0.000 1.087 221 H CA 2.127 57.979 56.048 -0.326 0.000 1.319 221 H CB -0.368 29.168 29.762 -0.376 0.000 1.379 221 H HN 0.397 nan 8.280 nan 0.000 0.501 222 S N -0.314 115.000 115.700 -0.644 0.000 2.370 222 S HA -0.176 4.294 4.470 0.000 0.000 0.226 222 S C 2.052 176.533 174.600 -0.199 0.000 1.033 222 S CA 1.622 59.524 58.200 -0.497 0.000 1.011 222 S CB -0.206 62.629 63.200 -0.608 0.000 0.852 222 S HN 0.516 nan 8.310 nan 0.000 0.457 223 K N 0.147 120.387 120.400 -0.267 0.000 2.063 223 K HA -0.173 4.147 4.320 0.000 0.000 0.208 223 K C 2.480 179.031 176.600 -0.081 0.000 1.048 223 K CA 1.721 57.907 56.287 -0.167 0.000 0.928 223 K CB -0.260 32.115 32.500 -0.209 0.000 0.713 223 K HN 0.324 nan 8.250 nan 0.000 0.442 224 Q N 0.900 120.611 119.800 -0.148 0.000 2.079 224 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 224 Q C 1.900 177.835 176.000 -0.108 0.000 0.974 224 Q CA 1.387 57.122 55.803 -0.112 0.000 0.840 224 Q CB -0.117 28.551 28.738 -0.116 0.000 0.898 224 Q HN 0.077 nan 8.270 nan 0.000 0.430 225 V N 0.195 119.988 119.914 -0.201 0.000 2.343 225 V HA -0.233 3.887 4.120 0.000 0.000 0.247 225 V C 1.928 177.967 176.094 -0.091 0.000 1.051 225 V CA 1.864 64.069 62.300 -0.159 0.000 1.036 225 V CB -0.670 31.012 31.823 -0.235 0.000 0.654 225 V HN 0.308 nan 8.190 nan 0.000 0.451 226 F N 0.274 120.136 119.950 -0.147 0.000 2.113 226 F HA -0.124 4.401 4.527 -0.004 0.000 0.297 226 F C 2.636 178.381 175.800 -0.091 0.000 1.103 226 F CA 2.052 59.973 58.000 -0.132 0.000 1.248 226 F CB -0.469 38.459 39.000 -0.119 0.000 0.999 226 F HN -0.043 nan 8.300 nan 0.000 0.475 227 R N 0.508 121.092 120.500 0.140 0.000 2.105 227 R HA -0.184 4.156 4.340 0.000 0.000 0.239 227 R C 1.791 178.122 176.300 0.052 0.000 1.135 227 R CA 2.011 58.172 56.100 0.101 0.000 0.967 227 R CB -0.207 30.119 30.300 0.044 0.000 0.861 227 R HN 0.357 nan 8.270 nan 0.000 0.442 228 E N -1.709 118.489 120.200 -0.004 0.000 2.276 228 E HA 0.045 4.395 4.350 0.000 0.000 0.193 228 E C 1.036 177.597 176.600 -0.064 0.000 0.983 228 E CA 0.684 57.065 56.400 -0.031 0.000 0.861 228 E CB 0.666 30.337 29.700 -0.049 0.000 0.817 228 E HN 0.420 nan 8.360 nan 0.000 0.485 229 A N 0.739 123.494 122.820 -0.108 0.000 2.498 229 A HA 0.501 4.821 4.320 0.000 0.000 0.238 229 A C 0.838 178.293 177.584 -0.215 0.000 1.225 229 A CA -0.053 51.898 52.037 -0.144 0.000 0.978 229 A CB 0.523 19.447 19.000 -0.127 0.000 1.142 229 A HN 0.144 nan 8.150 nan 0.000 0.552 230 A N 0.711 123.322 122.820 -0.349 0.000 2.546 230 A HA 0.417 4.737 4.320 0.000 0.000 0.243 230 A C 0.232 177.560 177.584 -0.427 0.000 1.063 230 A CA 0.315 51.987 52.037 -0.609 0.000 0.757 230 A CB -0.119 18.249 19.000 -1.053 0.000 0.991 230 A HN 0.596 nan 8.150 nan 0.000 0.503 231 Q N 1.542 121.181 119.800 -0.270 0.000 2.214 231 Q HA 0.216 4.556 4.340 0.000 0.000 0.251 231 Q C -0.358 175.629 176.000 -0.022 0.000 0.936 231 Q CA -0.986 54.764 55.803 -0.088 0.000 0.894 231 Q CB 0.908 29.616 28.738 -0.051 0.000 1.252 231 Q HN 0.799 nan 8.270 nan 0.000 0.448 232 N N 1.848 120.575 118.700 0.046 0.000 2.479 232 N HA 0.020 4.760 4.740 0.000 0.000 0.257 232 N C -1.897 173.549 175.510 -0.107 0.000 1.232 232 N CA -1.006 52.048 53.050 0.006 0.000 0.920 232 N CB 0.440 38.922 38.487 -0.008 0.000 1.105 232 N HN 0.337 nan 8.380 nan 0.000 0.444 233 P HA -0.068 nan 4.420 nan 0.000 0.220 233 P C 0.619 177.766 177.300 -0.254 0.000 1.148 233 P CA 1.230 64.097 63.100 -0.389 0.000 0.803 233 P CB 0.420 31.543 31.700 -0.962 0.000 0.782 234 E N -0.188 119.898 120.200 -0.190 0.000 2.077 234 E HA -0.193 4.157 4.350 0.000 0.000 0.193 234 E C 2.054 178.645 176.600 -0.015 0.000 0.989 234 E CA 1.069 57.445 56.400 -0.040 0.000 0.800 234 E CB -0.623 29.081 29.700 0.006 0.000 0.746 234 E HN 0.405 nan 8.360 nan 0.000 0.452 235 E N 0.184 120.374 120.200 -0.017 0.000 2.072 235 E HA -0.151 4.199 4.350 0.000 0.000 0.191 235 E C 1.894 178.514 176.600 0.034 0.000 0.985 235 E CA 1.075 57.481 56.400 0.009 0.000 0.801 235 E CB 0.160 29.864 29.700 0.007 0.000 0.750 235 E HN 0.072 nan 8.360 nan 0.000 0.452 236 V N 1.190 121.123 119.914 0.033 0.000 2.358 236 V HA -0.247 3.873 4.120 0.000 0.000 0.246 236 V C 2.442 178.664 176.094 0.213 0.000 1.047 236 V CA 1.744 64.108 62.300 0.107 0.000 1.035 236 V CB -0.752 31.126 31.823 0.091 0.000 0.658 236 V HN 0.444 nan 8.190 nan 0.000 0.452 237 A N -0.194 122.681 122.820 0.091 0.000 1.940 237 A HA -0.276 4.044 4.320 0.000 0.000 0.219 237 A C 2.160 179.817 177.584 0.123 0.000 1.176 237 A CA 2.105 54.169 52.037 0.044 0.000 0.631 237 A CB -0.521 18.439 19.000 -0.066 0.000 0.814 237 A HN 0.531 nan 8.150 nan 0.000 0.446 238 E N -0.163 120.082 120.200 0.075 0.000 2.204 238 E HA -0.096 4.254 4.350 0.000 0.000 0.195 238 E C 1.781 178.410 176.600 0.049 0.000 0.990 238 E CA 1.190 57.618 56.400 0.046 0.000 0.821 238 E CB -0.347 29.370 29.700 0.029 0.000 0.750 238 E HN 0.319 nan 8.360 nan 0.000 0.477 239 V N 0.221 120.181 119.914 0.078 0.000 2.407 239 V HA -0.220 3.900 4.120 0.000 0.000 0.248 239 V C 1.817 177.832 176.094 -0.131 0.000 1.055 239 V CA 1.583 63.871 62.300 -0.020 0.000 1.049 239 V CB -0.636 31.174 31.823 -0.023 0.000 0.662 239 V HN 0.232 nan 8.190 nan 0.000 0.455 240 F N -0.722 119.139 119.950 -0.149 0.000 2.134 240 F HA -0.131 4.394 4.527 -0.003 0.000 0.299 240 F C 2.248 177.921 175.800 -0.211 0.000 1.097 240 F CA 1.167 59.057 58.000 -0.184 0.000 1.264 240 F CB -0.618 38.294 39.000 -0.146 0.000 1.001 240 F HN 0.035 nan 8.300 nan 0.000 0.479 241 L N -0.339 120.902 121.223 0.029 0.000 2.042 241 L HA -0.218 4.122 4.340 0.000 0.000 0.210 241 L C 2.361 179.190 176.870 -0.069 0.000 1.076 241 L CA 2.016 56.829 54.840 -0.045 0.000 0.749 241 L CB -1.775 40.266 42.059 -0.031 0.000 0.893 241 L HN 0.202 nan 8.230 nan 0.000 0.432 242 T N 0.216 114.706 114.554 -0.107 0.000 2.684 242 T HA -0.176 4.174 4.350 0.000 0.000 0.267 242 T C 1.967 176.478 174.700 -0.316 0.000 1.036 242 T CA 1.472 63.483 62.100 -0.149 0.000 1.148 242 T CB -0.208 68.591 68.868 -0.116 0.000 0.863 242 T HN 0.450 nan 8.240 nan 0.000 0.436 243 A N 1.155 123.604 122.820 -0.618 0.000 1.902 243 A HA -0.003 4.317 4.320 0.000 0.000 0.217 243 A C 2.328 179.714 177.584 -0.331 0.000 1.181 243 A CA 1.208 52.705 52.037 -0.900 0.000 0.623 243 A CB -0.866 17.515 19.000 -1.032 0.000 0.818 243 A HN 0.480 nan 8.150 nan 0.000 0.443 244 L N -1.041 120.075 121.223 -0.179 0.000 2.083 244 L HA -0.170 4.171 4.340 0.000 0.000 0.209 244 L C 2.689 179.562 176.870 0.005 0.000 1.083 244 L CA 1.086 55.904 54.840 -0.037 0.000 0.752 244 L CB -0.429 41.642 42.059 0.020 0.000 0.899 244 L HN 0.309 nan 8.230 nan 0.000 0.433 245 R N 0.329 120.826 120.500 -0.005 0.000 2.193 245 R HA 0.149 4.489 4.340 0.000 0.000 0.213 245 R C 0.837 177.133 176.300 -0.007 0.000 1.055 245 R CA 0.477 56.590 56.100 0.021 0.000 0.995 245 R CB -0.612 29.707 30.300 0.032 0.000 0.893 245 R HN 0.182 nan 8.270 nan 0.000 0.459 246 A N 3.008 125.807 122.820 -0.035 0.000 2.524 246 A HA 0.209 4.529 4.320 0.000 0.000 0.250 246 A C -1.440 176.112 177.584 -0.053 0.000 1.078 246 A CA -0.952 51.077 52.037 -0.013 0.000 0.761 246 A CB 0.319 19.347 19.000 0.048 0.000 1.012 246 A HN -0.025 nan 8.150 nan 0.000 0.500 247 P HA -0.060 nan 4.420 nan 0.000 0.217 247 P C 0.150 177.357 177.300 -0.155 0.000 1.150 247 P CA 1.343 64.401 63.100 -0.069 0.000 0.832 247 P CB 0.244 31.930 31.700 -0.023 0.000 0.787 248 K N -0.247 120.083 120.400 -0.116 0.000 2.679 248 K HA 0.308 4.628 4.320 0.000 0.000 0.188 248 K C -2.614 173.946 176.600 -0.067 0.000 1.055 248 K CA -1.790 54.418 56.287 -0.133 0.000 1.006 248 K CB 0.883 33.363 32.500 -0.032 0.000 1.317 248 K HN 0.118 nan 8.250 nan 0.000 0.584 249 P HA 0.000 nan 4.420 nan 0.000 0.268 249 P C 0.233 177.601 177.300 0.112 0.000 1.205 249 P CA 0.075 63.250 63.100 0.125 0.000 0.771 249 P CB 0.443 32.209 31.700 0.110 0.000 0.858 250 T N -0.190 114.393 114.554 0.048 0.000 2.816 250 T HA 0.132 4.482 4.350 0.000 0.000 0.282 250 T C 1.155 175.813 174.700 -0.069 0.000 0.993 250 T CA -0.756 61.267 62.100 -0.127 0.000 0.994 250 T CB 0.462 69.118 68.868 -0.355 0.000 1.025 250 T HN 0.199 nan 8.240 nan 0.000 0.529 251 L N -0.147 121.029 121.223 -0.078 0.000 2.093 251 L HA 0.217 4.557 4.340 0.000 0.000 0.208 251 L C 1.022 177.828 176.870 -0.106 0.000 1.085 251 L CA 1.488 56.299 54.840 -0.049 0.000 0.755 251 L CB -0.527 41.503 42.059 -0.048 0.000 0.904 251 L HN 0.587 nan 8.230 nan 0.000 0.435 252 R N -1.536 118.830 120.500 -0.224 0.000 2.686 252 R HA 0.431 4.771 4.340 0.000 0.000 0.286 252 R C -1.663 174.329 176.300 -0.514 0.000 0.969 252 R CA -0.638 55.273 56.100 -0.315 0.000 0.898 252 R CB 1.591 31.682 30.300 -0.348 0.000 1.183 252 R HN -0.046 nan 8.270 nan 0.000 0.456 253 Y N 1.506 121.617 120.300 -0.315 0.000 2.376 253 Y HA 0.408 4.956 4.550 -0.002 0.000 0.340 253 Y C -0.507 175.182 175.900 -0.353 0.000 0.965 253 Y CA -0.623 57.353 58.100 -0.207 0.000 1.078 253 Y CB 1.514 39.855 38.460 -0.198 0.000 1.193 253 Y HN 0.402 nan 8.280 nan 0.000 0.452 254 F N 0.770 120.739 119.950 0.031 0.000 2.421 254 F HA 0.235 4.764 4.527 0.002 0.000 0.337 254 F C 1.399 177.222 175.800 0.037 0.000 1.105 254 F CA -0.560 57.452 58.000 0.019 0.000 1.049 254 F CB 1.945 40.949 39.000 0.008 0.000 1.139 254 F HN 0.586 nan 8.300 nan 0.000 0.479 255 T N -2.415 112.240 114.554 0.168 0.000 3.067 255 T HA 0.057 4.408 4.350 0.000 0.000 0.261 255 T C 0.585 175.361 174.700 0.127 0.000 1.110 255 T CA 0.728 62.898 62.100 0.117 0.000 1.113 255 T CB -0.048 68.870 68.868 0.082 0.000 0.917 255 T HN 0.579 nan 8.240 nan 0.000 0.499 256 T N -0.123 114.543 114.554 0.187 0.000 2.889 256 T HA 0.458 4.808 4.350 0.000 0.000 0.315 256 T C -1.082 173.677 174.700 0.099 0.000 1.291 256 T CA -0.578 61.587 62.100 0.107 0.000 1.028 256 T CB 2.112 71.021 68.868 0.069 0.000 1.235 256 T HN -0.039 nan 8.240 nan 0.000 0.491 257 E N 1.103 121.283 120.200 -0.033 0.000 2.481 257 E HA 0.303 4.653 4.350 0.000 0.000 0.198 257 E C 1.819 178.315 176.600 -0.174 0.000 1.027 257 E CA -0.189 56.138 56.400 -0.122 0.000 0.900 257 E CB 0.174 29.801 29.700 -0.122 0.000 0.993 257 E HN 0.503 nan 8.360 nan 0.000 0.482 258 R N 0.010 120.355 120.500 -0.259 0.000 2.117 258 R HA -0.139 4.201 4.340 0.000 0.000 0.243 258 R C 0.548 176.502 176.300 -0.577 0.000 1.143 258 R CA 1.381 57.179 56.100 -0.503 0.000 0.968 258 R CB -0.068 29.732 30.300 -0.834 0.000 0.863 258 R HN 0.191 nan 8.270 nan 0.000 0.444 259 F N -0.097 119.837 119.950 -0.026 0.000 2.727 259 F HA 0.107 4.638 4.527 0.008 0.000 0.302 259 F C 1.747 177.524 175.800 -0.038 0.000 1.097 259 F CA -0.253 57.747 58.000 0.001 0.000 1.330 259 F CB 0.074 39.104 39.000 0.050 0.000 1.084 259 F HN -0.055 nan 8.300 nan 0.000 0.578 260 L N 1.053 122.263 121.223 -0.021 0.000 2.013 260 L HA -0.165 4.175 4.340 0.000 0.000 0.212 260 L C -0.140 176.704 176.870 -0.043 0.000 1.073 260 L CA 2.328 57.092 54.840 -0.127 0.000 0.753 260 L CB -2.313 39.597 42.059 -0.248 0.000 0.890 260 L HN 0.082 nan 8.230 nan 0.000 0.432 261 P HA -0.190 nan 4.420 nan 0.000 0.214 261 P C 2.241 179.582 177.300 0.068 0.000 1.163 261 P CA 1.352 64.456 63.100 0.007 0.000 0.889 261 P CB -0.006 31.691 31.700 -0.006 0.000 0.790 262 L N -1.645 119.657 121.223 0.131 0.000 2.042 262 L HA -0.194 4.146 4.340 0.000 0.000 0.210 262 L C 2.527 179.536 176.870 0.232 0.000 1.076 262 L CA 1.350 56.326 54.840 0.226 0.000 0.749 262 L CB -0.919 41.337 42.059 0.328 0.000 0.893 262 L HN -0.036 nan 8.230 nan 0.000 0.432 263 L N -1.056 120.255 121.223 0.146 0.000 2.046 263 L HA -0.194 4.146 4.340 0.000 0.000 0.208 263 L C 2.892 179.779 176.870 0.028 0.000 1.077 263 L CA 0.945 55.820 54.840 0.057 0.000 0.747 263 L CB -0.589 41.484 42.059 0.023 0.000 0.896 263 L HN 0.237 nan 8.230 nan 0.000 0.432 264 R N -0.134 120.379 120.500 0.021 0.000 2.105 264 R HA -0.203 4.137 4.340 0.000 0.000 0.239 264 R C 2.149 178.473 176.300 0.039 0.000 1.135 264 R CA 1.618 57.724 56.100 0.010 0.000 0.967 264 R CB -0.804 29.493 30.300 -0.005 0.000 0.861 264 R HN 0.436 nan 8.270 nan 0.000 0.442 265 M N 0.666 120.314 119.600 0.080 0.000 2.195 265 M HA -0.211 4.269 4.480 0.000 0.000 0.260 265 M C 2.039 178.413 176.300 0.123 0.000 1.066 265 M CA 1.693 57.061 55.300 0.114 0.000 1.089 265 M CB -0.037 32.665 32.600 0.170 0.000 1.377 265 M HN -0.005 nan 8.290 nan 0.000 0.411 266 R N -0.097 120.461 120.500 0.098 0.000 2.081 266 R HA -0.144 4.197 4.340 0.000 0.000 0.235 266 R C 2.186 178.504 176.300 0.031 0.000 1.131 266 R CA 1.639 57.763 56.100 0.041 0.000 0.960 266 R CB -0.530 29.717 30.300 -0.089 0.000 0.856 266 R HN 0.415 nan 8.270 nan 0.000 0.436 267 L N 0.698 121.931 121.223 0.018 0.000 2.270 267 L HA -0.026 4.314 4.340 0.000 0.000 0.210 267 L C 1.304 178.187 176.870 0.022 0.000 1.104 267 L CA 1.434 56.282 54.840 0.014 0.000 0.804 267 L CB -0.047 42.013 42.059 0.002 0.000 0.937 267 L HN 0.029 nan 8.230 nan 0.000 0.450 268 D N -0.011 120.406 120.400 0.029 0.000 2.190 268 D HA -0.178 4.462 4.640 0.000 0.000 0.200 268 D C 0.277 176.597 176.300 0.034 0.000 0.992 268 D CA 1.342 55.360 54.000 0.029 0.000 0.854 268 D CB 0.013 40.833 40.800 0.034 0.000 0.936 268 D HN 0.382 nan 8.370 nan 0.000 0.462 269 D N -1.116 119.313 120.400 0.047 0.000 2.408 269 D HA 0.167 4.807 4.640 0.000 0.000 0.261 269 D C -2.118 174.212 176.300 0.050 0.000 1.190 269 D CA -2.094 51.935 54.000 0.049 0.000 0.910 269 D CB 1.650 42.488 40.800 0.063 0.000 1.097 269 D HN -0.206 nan 8.370 nan 0.000 0.522 270 P HA -0.108 nan 4.420 nan 0.000 0.225 270 P C 1.331 178.653 177.300 0.036 0.000 1.148 270 P CA 0.743 63.862 63.100 0.032 0.000 0.779 270 P CB 0.167 31.881 31.700 0.022 0.000 0.780 271 S N -1.144 114.579 115.700 0.038 0.000 2.447 271 S HA 0.031 4.501 4.470 0.000 0.000 0.233 271 S C 1.904 176.535 174.600 0.052 0.000 1.006 271 S CA 1.104 59.327 58.200 0.037 0.000 0.957 271 S CB -1.558 61.662 63.200 0.032 0.000 0.773 271 S HN 0.293 nan 8.310 nan 0.000 0.507 272 G N 0.847 109.692 108.800 0.074 0.000 2.179 272 G HA2 -0.384 3.576 3.960 0.000 0.000 0.260 272 G HA3 -0.384 3.576 3.960 0.000 0.000 0.260 272 G C 1.193 176.175 174.900 0.136 0.000 0.977 272 G CA 1.122 46.291 45.100 0.116 0.000 0.641 272 G HN 1.385 nan 8.290 nan 0.000 0.533 273 S N 0.559 116.313 115.700 0.089 0.000 2.368 273 S HA -0.146 4.324 4.470 0.000 0.000 0.225 273 S C 2.027 176.672 174.600 0.075 0.000 1.030 273 S CA 1.811 60.052 58.200 0.068 0.000 0.999 273 S CB -0.316 62.908 63.200 0.041 0.000 0.844 273 S HN 0.446 nan 8.310 nan 0.000 0.459 274 N N 0.916 119.669 118.700 0.090 0.000 2.084 274 N HA -0.068 4.672 4.740 0.000 0.000 0.190 274 N C 1.478 177.048 175.510 0.101 0.000 1.030 274 N CA 1.671 54.772 53.050 0.084 0.000 0.849 274 N CB -0.934 37.606 38.487 0.089 0.000 1.012 274 N HN 0.647 nan 8.380 nan 0.000 0.423 275 Y N 1.747 122.081 120.300 0.057 0.000 2.114 275 Y HA -0.178 4.375 4.550 0.005 0.000 0.284 275 Y C 2.236 178.186 175.900 0.084 0.000 1.143 275 Y CA 1.300 59.444 58.100 0.073 0.000 1.135 275 Y CB -0.536 37.971 38.460 0.079 0.000 0.980 275 Y HN -0.182 nan 8.280 nan 0.000 0.499 276 V N -0.196 119.758 119.914 0.068 0.000 2.282 276 V HA -0.387 3.733 4.120 0.000 0.000 0.249 276 V C 2.295 178.371 176.094 -0.029 0.000 1.057 276 V CA 2.552 64.857 62.300 0.008 0.000 1.032 276 V CB -1.242 30.635 31.823 0.090 0.000 0.645 276 V HN 0.520 nan 8.190 nan 0.000 0.447 277 T N 0.193 114.743 114.554 -0.006 0.000 2.708 277 T HA -0.145 4.205 4.350 0.000 0.000 0.266 277 T C 2.059 176.767 174.700 0.012 0.000 1.037 277 T CA 1.644 63.754 62.100 0.015 0.000 1.146 277 T CB -0.460 68.416 68.868 0.012 0.000 0.865 277 T HN 0.582 nan 8.240 nan 0.000 0.435 278 A N 1.253 124.040 122.820 -0.054 0.000 1.902 278 A HA -0.074 4.246 4.320 0.000 0.000 0.217 278 A C 2.244 179.750 177.584 -0.129 0.000 1.181 278 A CA 1.892 53.887 52.037 -0.070 0.000 0.623 278 A CB -0.640 18.320 19.000 -0.067 0.000 0.818 278 A HN 0.411 nan 8.150 nan 0.000 0.443 279 M N -1.075 118.340 119.600 -0.308 0.000 2.200 279 M HA -0.068 4.412 4.480 0.000 0.000 0.265 279 M C 1.834 178.057 176.300 -0.129 0.000 1.066 279 M CA 2.196 57.309 55.300 -0.311 0.000 1.127 279 M CB -0.838 31.382 32.600 -0.633 0.000 1.379 279 M HN 0.640 nan 8.290 nan 0.000 0.420 280 H N -0.193 118.840 119.070 -0.061 0.000 2.319 280 H HA -0.067 4.489 4.556 -0.001 0.000 0.299 280 H C 2.010 177.421 175.328 0.137 0.000 1.092 280 H CA 2.358 58.505 56.048 0.166 0.000 1.302 280 H CB 0.069 29.928 29.762 0.161 0.000 1.373 280 H HN 0.385 nan 8.280 nan 0.000 0.497 281 R N -0.229 120.350 120.500 0.132 0.000 2.075 281 R HA -0.131 4.209 4.340 0.000 0.000 0.232 281 R C 2.322 178.571 176.300 -0.085 0.000 1.126 281 R CA 1.396 57.532 56.100 0.060 0.000 0.963 281 R CB -0.150 30.193 30.300 0.072 0.000 0.858 281 R HN 0.385 nan 8.270 nan 0.000 0.435 282 E N 0.834 120.949 120.200 -0.142 0.000 2.051 282 E HA -0.142 4.208 4.350 0.000 0.000 0.192 282 E C 1.813 178.061 176.600 -0.586 0.000 0.991 282 E CA 1.472 57.744 56.400 -0.214 0.000 0.799 282 E CB -0.033 29.594 29.700 -0.121 0.000 0.748 282 E HN 0.067 nan 8.360 nan 0.000 0.449 283 V N -0.417 119.023 119.914 -0.789 0.000 2.346 283 V HA -0.100 4.020 4.120 0.000 0.000 0.244 283 V C 1.425 176.943 176.094 -0.961 0.000 1.037 283 V CA 1.537 63.061 62.300 -1.294 0.000 1.029 283 V CB -0.465 30.660 31.823 -1.164 0.000 0.663 283 V HN 0.222 nan 8.190 nan 0.000 0.454 284 F N 0.647 120.389 119.950 -0.347 0.000 2.641 284 F HA 0.607 5.132 4.527 -0.003 0.000 0.302 284 F C 1.335 177.053 175.800 -0.138 0.000 1.098 284 F CA 0.143 57.990 58.000 -0.254 0.000 1.318 284 F CB -0.492 38.242 39.000 -0.444 0.000 1.035 284 F HN 0.253 nan 8.300 nan 0.000 0.551 285 G N 0.000 108.780 108.800 -0.033 0.000 5.446 285 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 285 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 285 G CA 0.000 45.114 45.100 0.024 0.000 0.502 285 G HN 0.000 nan 8.290 nan 0.000 0.925