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 3p56_1_D DATA FIRST_RESID 10 DATA SEQUENCE NTGRCRLSSP VPAVCRKEPC VLGVAEAGRG PVLGPMVYAI CYCPLPRLAD DATA SEQUENCE LEALKVAXXX TLLESERERL FAKMEXXDFV GWALDVLSPN LISTSMLGRV DATA SEQUENCE KYNLNSLSHD TATGLIQYAL DQGVNVTQVF VDTXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXKAA ALYPVVSAAS ICAKVARDQA VKKWQXXXXX XXXXXDYGSG DATA SEQUENCE YPNDPKTKAW LKEHVEPVFG FPQFVRFSWR TAQTILEKEA EDVIWEDSXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXSHRYFL ERGLESATSL 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.522 175.510 0.020 0.000 1.280 10 N CA 0.000 53.062 53.050 0.020 0.000 0.885 10 N CB 0.000 38.502 38.487 0.024 0.000 1.341 11 T N -1.142 113.425 114.554 0.022 0.000 13.799 11 T HA -0.094 4.256 4.350 -0.000 0.000 0.419 11 T C 2.638 177.353 174.700 0.024 0.000 1.441 11 T CA 4.120 66.234 62.100 0.023 0.000 2.344 11 T CB -2.088 66.790 68.868 0.018 0.000 2.779 11 T HN 2.046 nan 8.240 nan 0.000 0.440 12 G N 2.066 110.878 108.800 0.021 0.000 2.551 12 G HA2 0.340 4.300 3.960 -0.000 0.000 0.214 12 G HA3 0.340 4.300 3.960 -0.000 0.000 0.214 12 G C 1.037 175.949 174.900 0.019 0.000 1.250 12 G CA 1.623 46.736 45.100 0.021 0.000 0.825 12 G HN 1.291 nan 8.290 nan 0.000 0.549 13 R N -1.484 119.026 120.500 0.017 0.000 2.571 13 R HA 0.611 4.951 4.340 -0.000 0.000 0.259 13 R C -1.117 175.193 176.300 0.016 0.000 1.226 13 R CA -0.461 55.648 56.100 0.015 0.000 1.157 13 R CB 0.467 30.776 30.300 0.015 0.000 1.220 13 R HN 0.249 nan 8.270 nan 0.000 0.605 14 C N 0.072 119.382 119.300 0.016 0.000 2.716 14 C HA 0.442 4.902 4.460 -0.000 0.000 0.366 14 C C -0.972 174.028 174.990 0.017 0.000 1.073 14 C CA -0.662 58.367 59.018 0.019 0.000 1.260 14 C CB 1.316 29.072 27.740 0.027 0.000 1.755 14 C HN 0.977 nan 8.230 nan 0.000 0.475 15 R N 5.094 125.595 120.500 0.002 0.000 2.265 15 R HA 0.768 5.108 4.340 -0.000 0.000 0.328 15 R C -1.540 174.763 176.300 0.005 0.000 0.969 15 R CA -0.452 55.634 56.100 -0.024 0.000 0.832 15 R CB 0.695 30.932 30.300 -0.105 0.000 1.139 15 R HN 0.782 nan 8.270 nan 0.000 0.457 16 L N 2.782 124.047 121.223 0.070 0.000 2.313 16 L HA 0.486 4.826 4.340 -0.000 0.000 0.283 16 L C -0.248 176.745 176.870 0.205 0.000 1.013 16 L CA -0.397 54.537 54.840 0.157 0.000 0.816 16 L CB 2.005 44.210 42.059 0.243 0.000 1.236 16 L HN 0.562 nan 8.230 nan 0.000 0.419 17 S N 1.021 116.750 115.700 0.048 0.000 2.569 17 S HA 0.709 5.179 4.470 -0.000 0.000 0.280 17 S C -0.651 173.661 174.600 -0.481 0.000 1.111 17 S CA -0.609 57.498 58.200 -0.155 0.000 0.887 17 S CB 1.795 64.971 63.200 -0.041 0.000 1.095 17 S HN 0.614 nan 8.310 nan 0.000 0.476 18 S N 3.373 118.515 115.700 -0.930 0.000 2.541 18 S HA 0.670 5.140 4.470 -0.000 0.000 0.283 18 S C -2.750 171.635 174.600 -0.360 0.000 1.196 18 S CA -1.155 56.505 58.200 -0.901 0.000 1.062 18 S CB 0.697 62.952 63.200 -1.574 0.000 1.009 18 S HN 0.630 nan 8.310 nan 0.000 0.502 19 P HA 0.120 nan 4.420 nan 0.000 0.268 19 P C -0.438 176.831 177.300 -0.051 0.000 1.204 19 P CA -0.403 62.644 63.100 -0.089 0.000 0.768 19 P CB 0.341 32.002 31.700 -0.065 0.000 0.842 20 V N 5.929 125.852 119.914 0.014 0.000 2.458 20 V HA 0.030 4.150 4.120 -0.000 0.000 0.287 20 V C -1.462 174.662 176.094 0.050 0.000 1.009 20 V CA -0.678 61.669 62.300 0.078 0.000 1.091 20 V CB -0.496 31.344 31.823 0.028 0.000 0.960 20 V HN 0.625 nan 8.190 nan 0.000 0.476 21 P HA 0.267 nan 4.420 nan 0.000 0.281 21 P C 0.706 178.044 177.300 0.063 0.000 1.252 21 P CA -0.275 62.856 63.100 0.051 0.000 0.778 21 P CB 1.386 33.115 31.700 0.049 0.000 0.895 22 A N 3.694 126.540 122.820 0.044 0.000 2.001 22 A HA -0.244 4.076 4.320 -0.000 0.000 0.224 22 A C 1.919 179.529 177.584 0.043 0.000 1.203 22 A CA 2.626 54.684 52.037 0.035 0.000 0.667 22 A CB -1.672 17.344 19.000 0.028 0.000 0.823 22 A HN 0.427 nan 8.150 nan 0.000 0.473 23 V N -1.450 118.503 119.914 0.064 0.000 2.427 23 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 23 V C 2.533 178.672 176.094 0.075 0.000 1.051 23 V CA 1.746 64.088 62.300 0.070 0.000 1.048 23 V CB -1.540 30.339 31.823 0.093 0.000 0.666 23 V HN 0.701 nan 8.190 nan 0.000 0.456 24 C N 0.213 119.573 119.300 0.100 0.000 2.413 24 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 24 C C 2.971 177.986 174.990 0.042 0.000 1.265 24 C CA 1.049 60.133 59.018 0.109 0.000 1.752 24 C CB -1.183 26.676 27.740 0.199 0.000 1.998 24 C HN 0.507 nan 8.230 nan 0.000 0.489 25 R N 0.751 121.262 120.500 0.019 0.000 2.148 25 R HA -0.052 4.288 4.340 -0.000 0.000 0.227 25 R C 2.375 178.670 176.300 -0.009 0.000 1.103 25 R CA 1.811 57.903 56.100 -0.013 0.000 0.983 25 R CB -0.165 30.123 30.300 -0.019 0.000 0.874 25 R HN 0.641 nan 8.270 nan 0.000 0.451 26 K N 1.193 121.596 120.400 0.006 0.000 2.214 26 K HA 0.102 4.422 4.320 -0.000 0.000 0.210 26 K C 0.804 177.409 176.600 0.009 0.000 1.036 26 K CA 0.316 56.606 56.287 0.004 0.000 0.958 26 K CB -0.169 32.334 32.500 0.006 0.000 0.973 26 K HN 0.100 nan 8.250 nan 0.000 0.466 27 E N 1.654 121.867 120.200 0.021 0.000 2.392 27 E HA 0.103 4.453 4.350 -0.000 0.000 0.264 27 E C -2.353 174.263 176.600 0.027 0.000 1.024 27 E CA -1.935 54.480 56.400 0.025 0.000 0.903 27 E CB 1.008 30.729 29.700 0.035 0.000 0.963 27 E HN 0.281 nan 8.360 nan 0.000 0.432 28 P HA 0.016 nan 4.420 nan 0.000 0.271 28 P C -0.470 176.851 177.300 0.035 0.000 1.233 28 P CA -0.028 63.081 63.100 0.016 0.000 0.764 28 P CB 0.359 32.062 31.700 0.005 0.000 0.825 29 C N 3.212 122.535 119.300 0.038 0.000 2.325 29 C HA 0.625 5.085 4.460 -0.000 0.000 0.370 29 C C 0.534 175.555 174.990 0.053 0.000 1.217 29 C CA -0.398 58.664 59.018 0.074 0.000 2.254 29 C CB 1.882 29.685 27.740 0.105 0.000 2.282 29 C HN 0.431 nan 8.230 nan 0.000 0.564 30 V N 2.512 122.485 119.914 0.097 0.000 2.577 30 V HA 0.617 4.737 4.120 -0.000 0.000 0.303 30 V C -0.990 175.197 176.094 0.155 0.000 1.042 30 V CA -0.345 61.995 62.300 0.067 0.000 0.872 30 V CB 1.556 33.418 31.823 0.065 0.000 0.998 30 V HN 0.783 nan 8.190 nan 0.000 0.423 31 L N 5.643 126.933 121.223 0.110 0.000 2.334 31 L HA 0.984 5.324 4.340 -0.000 0.000 0.275 31 L C 0.363 177.386 176.870 0.255 0.000 1.036 31 L CA 0.103 55.057 54.840 0.190 0.000 0.807 31 L CB 1.869 44.005 42.059 0.129 0.000 1.231 31 L HN 0.804 nan 8.230 nan 0.000 0.438 32 G N 2.834 111.803 108.800 0.282 0.000 2.643 32 G HA2 0.609 4.569 3.960 -0.000 0.000 0.305 32 G HA3 0.609 4.569 3.960 -0.000 0.000 0.305 32 G C -1.862 173.175 174.900 0.228 0.000 1.387 32 G CA -0.360 44.911 45.100 0.286 0.000 0.982 32 G HN 0.425 nan 8.290 nan 0.000 0.501 33 V N 0.475 120.517 119.914 0.214 0.000 2.531 33 V HA 0.883 5.003 4.120 -0.000 0.000 0.301 33 V C 0.119 176.306 176.094 0.154 0.000 1.034 33 V CA -0.750 61.676 62.300 0.211 0.000 0.865 33 V CB 1.063 33.038 31.823 0.254 0.000 0.995 33 V HN 1.343 nan 8.190 nan 0.000 0.424 34 A N 3.605 126.473 122.820 0.079 0.000 2.517 34 A HA 0.810 5.130 4.320 -0.000 0.000 0.297 34 A C -0.604 176.842 177.584 -0.230 0.000 1.050 34 A CA -0.647 51.368 52.037 -0.038 0.000 0.694 34 A CB 1.722 20.715 19.000 -0.011 0.000 1.277 34 A HN 0.825 nan 8.150 nan 0.000 0.400 35 E N 1.300 121.261 120.200 -0.399 0.000 2.254 35 E HA 0.813 5.163 4.350 -0.000 0.000 0.261 35 E C -0.440 175.989 176.600 -0.285 0.000 1.051 35 E CA -0.480 55.555 56.400 -0.608 0.000 0.902 35 E CB 1.962 31.125 29.700 -0.894 0.000 1.168 35 E HN 1.617 nan 8.360 nan 0.000 0.423 36 A N -0.455 122.221 122.820 -0.241 0.000 2.485 36 A HA 0.580 4.900 4.320 -0.000 0.000 0.285 36 A C 0.145 177.656 177.584 -0.122 0.000 1.045 36 A CA -0.114 51.843 52.037 -0.134 0.000 0.792 36 A CB 0.533 19.462 19.000 -0.119 0.000 1.307 36 A HN 1.383 nan 8.150 nan 0.000 0.406 37 G N 1.599 110.345 108.800 -0.089 0.000 2.309 37 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.183 37 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.183 37 G C 0.608 175.439 174.900 -0.115 0.000 1.063 37 G CA 0.397 45.408 45.100 -0.148 0.000 0.768 37 G HN 0.890 nan 8.290 nan 0.000 0.490 38 R N -0.351 120.141 120.500 -0.014 0.000 2.140 38 R HA 0.100 4.440 4.340 -0.000 0.000 0.213 38 R C 2.549 178.984 176.300 0.224 0.000 1.059 38 R CA 1.595 57.745 56.100 0.082 0.000 1.000 38 R CB -0.205 30.134 30.300 0.066 0.000 0.910 38 R HN 0.448 nan 8.270 nan 0.000 0.455 39 G N 0.731 109.650 108.800 0.198 0.000 2.595 39 G HA2 0.093 4.053 3.960 -0.000 0.000 0.213 39 G HA3 0.093 4.053 3.960 -0.000 0.000 0.213 39 G C -2.076 172.826 174.900 0.003 0.000 1.141 39 G CA -0.266 45.035 45.100 0.335 0.000 0.806 39 G HN 0.264 nan 8.290 nan 0.000 0.530 40 P HA 0.235 nan 4.420 nan 0.000 0.271 40 P C 0.904 177.490 177.300 -1.189 0.000 1.218 40 P CA -0.339 62.189 63.100 -0.954 0.000 0.780 40 P CB 1.924 32.988 31.700 -1.060 0.000 0.901 41 V N 1.629 120.884 119.914 -1.098 0.000 2.719 41 V HA -0.063 4.057 4.120 -0.000 0.000 0.252 41 V C 1.131 176.633 176.094 -0.988 0.000 1.065 41 V CA 1.294 62.858 62.300 -1.227 0.000 1.086 41 V CB -0.736 30.660 31.823 -0.712 0.000 0.700 41 V HN 0.391 nan 8.190 nan 0.000 0.467 42 L N -0.377 120.299 121.223 -0.912 0.000 2.344 42 L HA 0.756 5.096 4.340 -0.000 0.000 0.272 42 L C 0.738 176.849 176.870 -1.265 0.000 1.035 42 L CA 0.315 54.530 54.840 -1.042 0.000 0.807 42 L CB 1.134 42.605 42.059 -0.980 0.000 1.237 42 L HN 0.334 nan 8.230 nan 0.000 0.442 43 G N 1.908 109.512 108.800 -1.994 0.000 2.860 43 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.553 43 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.553 43 G C -3.027 171.310 174.900 -0.937 0.000 1.439 43 G CA -0.940 43.086 45.100 -1.790 0.000 0.879 43 G HN 0.444 nan 8.290 nan 0.000 0.545 44 P HA 0.532 nan 4.420 nan 0.000 0.281 44 P C -0.270 176.871 177.300 -0.265 0.000 1.264 44 P CA -0.784 62.107 63.100 -0.349 0.000 0.824 44 P CB 1.055 32.627 31.700 -0.213 0.000 1.092 45 M N 1.345 120.848 119.600 -0.161 0.000 2.300 45 M HA 0.400 4.880 4.480 -0.000 0.000 0.348 45 M C -1.267 175.021 176.300 -0.020 0.000 1.151 45 M CA -0.701 54.546 55.300 -0.089 0.000 1.046 45 M CB 1.023 33.611 32.600 -0.021 0.000 1.647 45 M HN 0.027 nan 8.290 nan 0.000 0.451 46 V N 4.281 124.178 119.914 -0.028 0.000 2.919 46 V HA 0.522 4.642 4.120 -0.000 0.000 0.316 46 V C -1.506 174.608 176.094 0.033 0.000 1.077 46 V CA -0.732 61.575 62.300 0.012 0.000 0.977 46 V CB 1.968 33.764 31.823 -0.044 0.000 1.039 46 V HN 0.792 nan 8.190 nan 0.000 0.441 47 Y N 1.007 121.307 120.300 0.000 0.000 2.354 47 Y HA 0.716 5.266 4.550 -0.000 0.000 0.330 47 Y C 0.035 175.966 175.900 0.051 0.000 1.011 47 Y CA -0.327 57.790 58.100 0.028 0.000 1.099 47 Y CB 2.045 40.527 38.460 0.036 0.000 1.179 47 Y HN 0.851 nan 8.280 nan 0.000 0.442 48 A N 4.710 127.614 122.820 0.141 0.000 2.365 48 A HA 0.867 5.187 4.320 -0.000 0.000 0.318 48 A C -1.264 176.441 177.584 0.202 0.000 1.091 48 A CA -0.693 51.442 52.037 0.162 0.000 0.763 48 A CB 0.753 19.802 19.000 0.083 0.000 1.248 48 A HN 0.720 nan 8.150 nan 0.000 0.442 49 I N -0.825 119.900 120.570 0.259 0.000 2.530 49 I HA 0.782 4.952 4.170 -0.000 0.000 0.297 49 I C -0.530 175.776 176.117 0.315 0.000 1.011 49 I CA -0.614 60.858 61.300 0.287 0.000 1.107 49 I CB 1.581 39.767 38.000 0.310 0.000 1.285 49 I HN 0.532 nan 8.210 nan 0.000 0.436 50 C N 6.356 125.819 119.300 0.273 0.000 2.455 50 C HA 0.851 5.311 4.460 -0.000 0.000 0.320 50 C C -1.081 174.061 174.990 0.253 0.000 1.226 50 C CA -0.476 58.656 59.018 0.191 0.000 1.569 50 C CB 0.971 28.786 27.740 0.125 0.000 2.200 50 C HN 0.839 nan 8.230 nan 0.000 0.491 51 Y N 3.555 123.936 120.300 0.136 0.000 2.421 51 Y HA 0.743 5.293 4.550 -0.000 0.000 0.339 51 Y C -0.292 175.668 175.900 0.099 0.000 0.996 51 Y CA -1.139 57.027 58.100 0.111 0.000 1.046 51 Y CB 0.271 38.785 38.460 0.089 0.000 1.226 51 Y HN 0.888 nan 8.280 nan 0.000 0.445 52 C N 2.132 121.573 119.300 0.235 0.000 2.888 52 C HA 0.854 5.314 4.460 -0.000 0.000 0.308 52 C C -3.065 172.052 174.990 0.211 0.000 1.213 52 C CA -2.630 56.516 59.018 0.213 0.000 1.461 52 C CB 2.285 30.157 27.740 0.219 0.000 1.934 52 C HN 0.706 nan 8.230 nan 0.000 0.474 53 P HA 0.232 nan 4.420 nan 0.000 0.271 53 P C 0.990 178.361 177.300 0.118 0.000 1.216 53 P CA -0.105 63.077 63.100 0.136 0.000 0.776 53 P CB 0.496 32.264 31.700 0.113 0.000 0.881 54 L N 4.372 125.648 121.223 0.088 0.000 2.064 54 L HA -0.188 4.152 4.340 -0.000 0.000 0.216 54 L C -0.313 176.598 176.870 0.069 0.000 1.077 54 L CA 2.194 57.081 54.840 0.079 0.000 0.766 54 L CB -1.874 40.217 42.059 0.053 0.000 0.890 54 L HN 0.525 nan 8.230 nan 0.000 0.435 55 P HA -0.134 nan 4.420 nan 0.000 0.221 55 P C 0.778 178.085 177.300 0.011 0.000 1.150 55 P CA 1.078 64.192 63.100 0.023 0.000 0.800 55 P CB -0.042 31.660 31.700 0.003 0.000 0.787 56 R N -0.111 120.403 120.500 0.022 0.000 2.404 56 R HA 0.228 4.568 4.340 -0.000 0.000 0.236 56 R C 1.734 178.098 176.300 0.106 0.000 1.044 56 R CA -0.187 55.911 56.100 -0.004 0.000 1.133 56 R CB -1.249 29.024 30.300 -0.046 0.000 1.142 56 R HN 0.346 nan 8.270 nan 0.000 0.512 57 L N -0.215 121.070 121.223 0.103 0.000 2.395 57 L HA 0.014 4.354 4.340 -0.000 0.000 0.218 57 L C 2.153 179.084 176.870 0.101 0.000 1.130 57 L CA 0.630 55.548 54.840 0.130 0.000 0.826 57 L CB -0.171 41.971 42.059 0.139 0.000 0.941 57 L HN 0.156 nan 8.230 nan 0.000 0.451 58 A N 0.080 122.937 122.820 0.063 0.000 1.930 58 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 58 A C 2.105 179.719 177.584 0.050 0.000 1.175 58 A CA 1.853 53.915 52.037 0.042 0.000 0.627 58 A CB -1.003 18.004 19.000 0.012 0.000 0.815 58 A HN 0.480 nan 8.150 nan 0.000 0.443 59 D N -0.316 120.123 120.400 0.064 0.000 2.117 59 D HA 0.039 4.679 4.640 -0.000 0.000 0.198 59 D C 1.903 178.299 176.300 0.160 0.000 0.982 59 D CA 1.333 55.402 54.000 0.115 0.000 0.828 59 D CB -0.466 40.423 40.800 0.149 0.000 0.967 59 D HN 0.383 nan 8.370 nan 0.000 0.464 60 L N -0.192 121.136 121.223 0.176 0.000 2.478 60 L HA 0.141 4.481 4.340 -0.000 0.000 0.223 60 L C 3.221 180.139 176.870 0.079 0.000 1.140 60 L CA 1.109 56.027 54.840 0.129 0.000 0.842 60 L CB -0.189 41.953 42.059 0.137 0.000 0.953 60 L HN 0.465 nan 8.230 nan 0.000 0.452 61 E N 0.249 120.491 120.200 0.070 0.000 2.338 61 E HA -0.104 4.246 4.350 -0.000 0.000 0.197 61 E C 2.100 178.715 176.600 0.026 0.000 1.007 61 E CA 1.168 57.592 56.400 0.040 0.000 0.849 61 E CB -0.408 29.314 29.700 0.036 0.000 0.774 61 E HN 0.610 nan 8.360 nan 0.000 0.506 62 A N -0.568 122.273 122.820 0.035 0.000 1.984 62 A HA 0.505 4.825 4.320 -0.000 0.000 0.214 62 A C 1.994 179.591 177.584 0.022 0.000 1.173 62 A CA 1.133 53.186 52.037 0.026 0.000 0.673 62 A CB 0.036 19.056 19.000 0.033 0.000 0.830 62 A HN 1.248 nan 8.150 nan 0.000 0.453 63 L N 0.742 121.982 121.223 0.029 0.000 3.048 63 L HA 0.707 5.047 4.340 -0.000 0.000 0.234 63 L C 0.011 176.889 176.870 0.013 0.000 1.318 63 L CA -0.038 54.813 54.840 0.020 0.000 1.109 63 L CB -1.159 40.912 42.059 0.021 0.000 1.480 63 L HN 0.434 nan 8.230 nan 0.000 0.495 64 K N 0.156 120.559 120.400 0.004 0.000 2.427 64 K HA 0.763 5.083 4.320 -0.000 0.000 0.252 64 K C -1.445 175.145 176.600 -0.017 0.000 0.931 64 K CA -0.444 55.839 56.287 -0.007 0.000 0.793 64 K CB 2.224 34.717 32.500 -0.012 0.000 1.211 64 K HN 0.097 nan 8.250 nan 0.000 0.426 65 V N 3.627 123.528 119.914 -0.022 0.000 2.394 65 V HA 0.772 4.892 4.120 -0.000 0.000 0.282 65 V C 0.248 176.320 176.094 -0.036 0.000 1.031 65 V CA -0.039 62.245 62.300 -0.026 0.000 0.881 65 V CB 0.063 31.873 31.823 -0.022 0.000 0.982 65 V HN 1.200 nan 8.190 nan 0.000 0.451 71 L N 3.071 124.279 121.223 -0.026 0.000 2.456 71 L HA 0.776 5.116 4.340 -0.000 0.000 0.272 71 L C 0.639 177.494 176.870 -0.025 0.000 1.189 71 L CA -0.242 54.584 54.840 -0.023 0.000 0.846 71 L CB -0.970 41.077 42.059 -0.020 0.000 1.111 71 L HN 0.398 nan 8.230 nan 0.000 0.475 72 L N 2.109 123.319 121.223 -0.022 0.000 2.464 72 L HA 0.458 4.798 4.340 -0.000 0.000 0.264 72 L C 2.134 178.989 176.870 -0.024 0.000 1.199 72 L CA 0.627 55.453 54.840 -0.023 0.000 0.818 72 L CB 0.403 42.451 42.059 -0.020 0.000 1.102 72 L HN 1.001 nan 8.230 nan 0.000 0.473 73 E N 1.387 121.570 120.200 -0.027 0.000 2.130 73 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 73 E C 2.140 178.724 176.600 -0.027 0.000 0.998 73 E CA 1.990 58.371 56.400 -0.032 0.000 0.806 73 E CB -1.023 28.658 29.700 -0.033 0.000 0.738 73 E HN 0.967 nan 8.360 nan 0.000 0.459 74 S N 0.314 116.002 115.700 -0.019 0.000 2.387 74 S HA 0.139 4.609 4.470 -0.000 0.000 0.226 74 S C 2.369 176.966 174.600 -0.005 0.000 1.026 74 S CA 2.105 60.298 58.200 -0.011 0.000 0.972 74 S CB -0.394 62.800 63.200 -0.010 0.000 0.814 74 S HN 0.823 nan 8.310 nan 0.000 0.477 75 E N 1.263 121.459 120.200 -0.007 0.000 2.107 75 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 75 E C 2.093 178.694 176.600 0.002 0.000 0.982 75 E CA 1.018 57.416 56.400 -0.003 0.000 0.809 75 E CB -0.531 29.165 29.700 -0.007 0.000 0.756 75 E HN 0.725 nan 8.360 nan 0.000 0.459 76 R N -0.635 119.861 120.500 -0.007 0.000 2.115 76 R HA -0.081 4.258 4.340 -0.000 0.000 0.230 76 R C 2.460 178.769 176.300 0.015 0.000 1.111 76 R CA 1.434 57.529 56.100 -0.008 0.000 0.976 76 R CB 0.001 30.278 30.300 -0.037 0.000 0.870 76 R HN 0.445 nan 8.270 nan 0.000 0.445 77 E N 0.688 120.893 120.200 0.009 0.000 2.107 77 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 77 E C 1.815 178.470 176.600 0.091 0.000 0.982 77 E CA 1.270 57.695 56.400 0.041 0.000 0.809 77 E CB 0.070 29.776 29.700 0.009 0.000 0.756 77 E HN 0.082 nan 8.360 nan 0.000 0.459 78 R N -0.534 119.995 120.500 0.049 0.000 2.075 78 R HA 0.006 4.346 4.340 -0.000 0.000 0.232 78 R C 2.411 178.732 176.300 0.036 0.000 1.126 78 R CA 1.298 57.419 56.100 0.037 0.000 0.963 78 R CB -0.263 30.049 30.300 0.019 0.000 0.858 78 R HN 0.234 nan 8.270 nan 0.000 0.435 79 L N -0.616 120.632 121.223 0.041 0.000 2.093 79 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 79 L C 2.114 179.009 176.870 0.041 0.000 1.085 79 L CA 0.974 55.833 54.840 0.032 0.000 0.755 79 L CB -0.314 41.761 42.059 0.027 0.000 0.904 79 L HN 0.190 nan 8.230 nan 0.000 0.435 80 F N 0.457 120.357 119.950 -0.083 0.000 2.234 80 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 80 F C 2.318 178.058 175.800 -0.101 0.000 1.087 80 F CA 0.979 58.904 58.000 -0.125 0.000 1.340 80 F CB -0.170 38.736 39.000 -0.158 0.000 1.031 80 F HN -0.009 nan 8.300 nan 0.000 0.500 81 A N 0.567 123.335 122.820 -0.087 0.000 1.930 81 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 81 A C 2.319 179.814 177.584 -0.147 0.000 1.175 81 A CA 2.155 54.111 52.037 -0.135 0.000 0.627 81 A CB -1.252 17.739 19.000 -0.014 0.000 0.815 81 A HN 0.393 nan 8.150 nan 0.000 0.443 82 K N -0.420 119.920 120.400 -0.099 0.000 2.097 82 K HA 0.060 4.380 4.320 -0.000 0.000 0.205 82 K C 1.953 178.482 176.600 -0.118 0.000 1.050 82 K CA 1.710 57.953 56.287 -0.074 0.000 0.938 82 K CB -0.838 31.644 32.500 -0.031 0.000 0.718 82 K HN 0.604 nan 8.250 nan 0.000 0.442 83 M N 0.302 119.798 119.600 -0.173 0.000 2.229 83 M HA 0.008 4.488 4.480 -0.000 0.000 0.264 83 M C 1.516 177.685 176.300 -0.217 0.000 1.063 83 M CA 0.913 56.088 55.300 -0.208 0.000 1.114 83 M CB 0.010 32.491 32.600 -0.198 0.000 1.387 83 M HN 0.526 nan 8.290 nan 0.000 0.420 88 F N -1.133 118.813 119.950 -0.006 0.000 2.767 88 F HA 0.603 5.130 4.527 -0.000 0.000 0.329 88 F C 0.177 175.968 175.800 -0.016 0.000 0.912 88 F CA -0.223 57.780 58.000 0.005 0.000 1.115 88 F CB 0.921 39.930 39.000 0.015 0.000 0.936 88 F HN 0.049 nan 8.300 nan 0.000 0.624 89 V N 2.588 122.145 119.914 -0.596 0.000 2.432 89 V HA 0.709 4.829 4.120 -0.000 0.000 0.275 89 V C 0.419 176.276 176.094 -0.395 0.000 1.043 89 V CA -0.184 61.831 62.300 -0.474 0.000 0.925 89 V CB 0.629 32.115 31.823 -0.562 0.000 0.985 89 V HN 0.449 nan 8.190 nan 0.000 0.466 90 G N 5.333 113.755 108.800 -0.630 0.000 2.482 90 G HA2 0.759 4.719 3.960 -0.000 0.000 0.317 90 G HA3 0.759 4.719 3.960 -0.000 0.000 0.317 90 G C -1.128 173.232 174.900 -0.900 0.000 1.241 90 G CA -0.613 43.922 45.100 -0.942 0.000 0.967 90 G HN 0.785 nan 8.290 nan 0.000 0.482 91 W N -0.262 120.820 121.300 -0.363 0.000 3.029 91 W HA 0.808 5.468 4.660 -0.000 0.000 0.339 91 W C -0.972 175.649 176.519 0.169 0.000 1.198 91 W CA -1.639 55.671 57.345 -0.058 0.000 1.148 91 W CB 1.738 31.183 29.460 -0.025 0.000 1.451 91 W HN 1.084 nan 8.180 nan 0.000 0.564 92 A N 2.402 125.569 122.820 0.579 0.000 2.465 92 A HA 0.686 5.006 4.320 -0.000 0.000 0.292 92 A C -1.722 176.070 177.584 0.347 0.000 1.041 92 A CA -0.726 51.546 52.037 0.392 0.000 0.718 92 A CB 1.206 20.363 19.000 0.262 0.000 1.266 92 A HN 0.625 nan 8.150 nan 0.000 0.403 93 L N 0.674 122.074 121.223 0.295 0.000 2.331 93 L HA 0.752 5.092 4.340 -0.000 0.000 0.268 93 L C -0.358 176.573 176.870 0.102 0.000 1.015 93 L CA -0.568 54.387 54.840 0.192 0.000 0.807 93 L CB 1.896 44.058 42.059 0.172 0.000 1.293 93 L HN 0.779 nan 8.230 nan 0.000 0.451 94 D N 0.330 120.791 120.400 0.102 0.000 2.584 94 D HA 0.172 4.812 4.640 -0.000 0.000 0.238 94 D C -1.410 174.939 176.300 0.081 0.000 1.302 94 D CA -0.093 53.951 54.000 0.073 0.000 0.884 94 D CB 1.489 42.329 40.800 0.067 0.000 1.456 94 D HN 0.142 nan 8.370 nan 0.000 0.528 95 V N 4.246 124.189 119.914 0.047 0.000 2.389 95 V HA 0.418 4.538 4.120 -0.000 0.000 0.264 95 V C -0.771 175.332 176.094 0.015 0.000 1.049 95 V CA -0.136 62.179 62.300 0.025 0.000 0.932 95 V CB 0.182 32.006 31.823 0.002 0.000 1.011 95 V HN 0.323 nan 8.190 nan 0.000 0.475 96 L N 7.572 128.804 121.223 0.015 0.000 2.260 96 L HA 0.440 4.780 4.340 -0.000 0.000 0.289 96 L C 0.891 177.743 176.870 -0.031 0.000 1.057 96 L CA 0.391 55.234 54.840 0.006 0.000 0.811 96 L CB 1.256 43.330 42.059 0.025 0.000 1.184 96 L HN 0.814 nan 8.230 nan 0.000 0.429 97 S N 3.334 119.018 115.700 -0.026 0.000 2.573 97 S HA 0.195 4.665 4.470 -0.000 0.000 0.277 97 S C -1.749 172.799 174.600 -0.086 0.000 1.346 97 S CA -0.878 57.291 58.200 -0.051 0.000 1.034 97 S CB 0.364 63.559 63.200 -0.009 0.000 0.879 97 S HN 0.512 nan 8.310 nan 0.000 0.528 98 P HA 0.007 nan 4.420 nan 0.000 0.229 98 P C 0.968 178.240 177.300 -0.046 0.000 1.160 98 P CA 0.882 63.865 63.100 -0.195 0.000 0.777 98 P CB -0.118 31.345 31.700 -0.395 0.000 0.814 99 N N -0.166 118.541 118.700 0.011 0.000 2.207 99 N HA -0.108 4.632 4.740 -0.000 0.000 0.182 99 N C 1.597 177.139 175.510 0.054 0.000 1.020 99 N CA 0.550 53.643 53.050 0.073 0.000 0.858 99 N CB -0.923 37.612 38.487 0.080 0.000 0.991 99 N HN -0.096 nan 8.380 nan 0.000 0.427 100 L N 0.501 121.744 121.223 0.034 0.000 2.046 100 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 100 L C 1.854 178.756 176.870 0.055 0.000 1.077 100 L CA 1.461 56.324 54.840 0.038 0.000 0.747 100 L CB -0.448 41.629 42.059 0.029 0.000 0.896 100 L HN 0.286 nan 8.230 nan 0.000 0.432 101 I N -1.222 119.377 120.570 0.049 0.000 2.252 101 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 101 I C 2.380 178.561 176.117 0.107 0.000 1.102 101 I CA 1.291 62.638 61.300 0.078 0.000 1.385 101 I CB -0.510 37.528 38.000 0.063 0.000 1.064 101 I HN 0.186 nan 8.210 nan 0.000 0.414 102 S N 0.359 116.124 115.700 0.109 0.000 2.356 102 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 102 S C 2.188 176.825 174.600 0.061 0.000 1.032 102 S CA 2.103 60.384 58.200 0.135 0.000 1.005 102 S CB -0.656 62.669 63.200 0.208 0.000 0.867 102 S HN 0.655 nan 8.310 nan 0.000 0.449 103 T N 0.189 114.766 114.554 0.039 0.000 2.867 103 T HA 0.013 4.363 4.350 -0.000 0.000 0.268 103 T C 1.911 176.627 174.700 0.027 0.000 1.057 103 T CA 1.436 63.540 62.100 0.007 0.000 1.136 103 T CB -0.494 68.378 68.868 0.006 0.000 0.874 103 T HN 0.232 nan 8.240 nan 0.000 0.466 104 S N 1.575 117.322 115.700 0.078 0.000 2.368 104 S HA 0.082 4.552 4.470 -0.000 0.000 0.224 104 S C 2.059 176.759 174.600 0.168 0.000 1.029 104 S CA 1.566 59.862 58.200 0.161 0.000 0.988 104 S CB -0.380 62.977 63.200 0.262 0.000 0.838 104 S HN 0.505 nan 8.310 nan 0.000 0.462 105 M N 0.275 119.931 119.600 0.094 0.000 2.357 105 M HA 0.192 4.672 4.480 -0.000 0.000 0.266 105 M C 1.498 177.800 176.300 0.003 0.000 1.095 105 M CA 0.896 56.222 55.300 0.043 0.000 1.156 105 M CB -0.256 32.350 32.600 0.009 0.000 1.365 105 M HN 0.142 nan 8.290 nan 0.000 0.447 106 L N 0.186 121.397 121.223 -0.020 0.000 2.599 106 L HA 0.147 4.487 4.340 -0.000 0.000 0.230 106 L C 1.290 178.075 176.870 -0.142 0.000 1.141 106 L CA -0.546 54.237 54.840 -0.095 0.000 0.877 106 L CB -0.794 41.185 42.059 -0.132 0.000 1.009 106 L HN 0.196 nan 8.230 nan 0.000 0.447 107 G N -0.607 108.144 108.800 -0.082 0.000 2.554 107 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.238 107 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.238 107 G C 0.850 175.705 174.900 -0.075 0.000 1.259 107 G CA -0.341 44.710 45.100 -0.081 0.000 0.843 107 G HN 0.178 nan 8.290 nan 0.000 0.582 108 R N -0.265 120.192 120.500 -0.071 0.000 2.228 108 R HA -0.138 4.202 4.340 -0.000 0.000 0.259 108 R C 0.322 176.605 176.300 -0.029 0.000 1.183 108 R CA 1.079 57.150 56.100 -0.048 0.000 1.002 108 R CB -0.158 30.128 30.300 -0.024 0.000 0.879 108 R HN 0.248 nan 8.270 nan 0.000 0.467 109 V N 2.500 122.402 119.914 -0.020 0.000 2.376 109 V HA 0.116 4.236 4.120 -0.000 0.000 0.287 109 V C -0.875 175.233 176.094 0.023 0.000 1.015 109 V CA -0.963 61.336 62.300 -0.003 0.000 0.834 109 V CB 1.568 33.387 31.823 -0.007 0.000 1.001 109 V HN 0.246 nan 8.190 nan 0.000 0.428 110 K N 4.314 124.728 120.400 0.024 0.000 2.402 110 K HA 0.094 4.414 4.320 -0.000 0.000 0.279 110 K C -0.627 176.035 176.600 0.102 0.000 1.082 110 K CA 0.205 56.515 56.287 0.037 0.000 1.080 110 K CB -0.037 32.464 32.500 0.001 0.000 0.899 110 K HN 0.635 nan 8.250 nan 0.000 0.469 111 Y N 4.228 124.504 120.300 -0.040 0.000 2.837 111 Y HA 0.173 4.723 4.550 -0.000 0.000 0.356 111 Y C -0.789 175.085 175.900 -0.044 0.000 1.035 111 Y CA -1.763 56.315 58.100 -0.036 0.000 1.165 111 Y CB -0.180 38.262 38.460 -0.031 0.000 1.147 111 Y HN 0.791 nan 8.280 nan 0.000 0.628 112 N N 2.169 120.743 118.700 -0.211 0.000 2.292 112 N HA -0.141 4.599 4.740 -0.000 0.000 0.242 112 N C 1.009 176.293 175.510 -0.377 0.000 1.243 112 N CA 0.153 53.053 53.050 -0.250 0.000 0.851 112 N CB 0.805 39.188 38.487 -0.173 0.000 1.093 112 N HN 0.657 nan 8.380 nan 0.000 0.450 113 L N 1.497 122.542 121.223 -0.296 0.000 2.089 113 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 113 L C 1.914 178.610 176.870 -0.290 0.000 1.079 113 L CA 1.916 56.596 54.840 -0.266 0.000 0.758 113 L CB -0.947 40.970 42.059 -0.237 0.000 0.891 113 L HN 0.868 nan 8.230 nan 0.000 0.433 114 N N -1.525 117.017 118.700 -0.264 0.000 2.084 114 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 114 N C 1.726 177.053 175.510 -0.304 0.000 1.030 114 N CA 1.658 54.555 53.050 -0.255 0.000 0.849 114 N CB -0.073 38.363 38.487 -0.085 0.000 1.012 114 N HN 0.338 nan 8.380 nan 0.000 0.423 115 S N -0.300 115.233 115.700 -0.279 0.000 2.489 115 S HA 0.011 4.481 4.470 -0.000 0.000 0.228 115 S C 1.605 175.945 174.600 -0.433 0.000 0.995 115 S CA 0.215 58.263 58.200 -0.252 0.000 0.934 115 S CB -0.116 62.962 63.200 -0.202 0.000 0.771 115 S HN 0.364 nan 8.310 nan 0.000 0.522 116 L N 1.297 122.131 121.223 -0.649 0.000 2.095 116 L HA 0.105 4.445 4.340 -0.000 0.000 0.204 116 L C 2.115 178.853 176.870 -0.221 0.000 1.080 116 L CA 1.525 56.090 54.840 -0.457 0.000 0.759 116 L CB -0.682 41.140 42.059 -0.395 0.000 0.914 116 L HN 0.072 nan 8.230 nan 0.000 0.439 117 S N -0.846 114.681 115.700 -0.288 0.000 2.368 117 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 117 S C 1.827 176.170 174.600 -0.428 0.000 1.029 117 S CA 1.167 59.202 58.200 -0.275 0.000 0.988 117 S CB -0.573 62.508 63.200 -0.198 0.000 0.838 117 S HN 0.591 nan 8.310 nan 0.000 0.462 118 H N 0.979 119.974 119.070 -0.124 0.000 2.524 118 H HA 0.121 4.677 4.556 -0.000 0.000 0.282 118 H C 1.104 176.369 175.328 -0.105 0.000 1.016 118 H CA 0.770 56.758 56.048 -0.100 0.000 1.270 118 H CB -0.291 29.456 29.762 -0.026 0.000 1.394 118 H HN 0.322 nan 8.280 nan 0.000 0.568 119 D N -0.469 119.930 120.400 -0.001 0.000 2.333 119 D HA -0.028 4.612 4.640 -0.000 0.000 0.208 119 D C 1.668 177.931 176.300 -0.061 0.000 0.984 119 D CA 0.601 54.613 54.000 0.021 0.000 0.873 119 D CB 0.077 40.951 40.800 0.123 0.000 0.935 119 D HN 0.274 nan 8.370 nan 0.000 0.521 120 T N -0.025 114.407 114.554 -0.202 0.000 2.942 120 T HA 0.048 4.398 4.350 -0.000 0.000 0.265 120 T C 1.994 176.489 174.700 -0.341 0.000 1.062 120 T CA 0.945 62.869 62.100 -0.294 0.000 1.139 120 T CB 0.073 68.675 68.868 -0.443 0.000 0.883 120 T HN 0.128 nan 8.240 nan 0.000 0.468 121 A N 1.678 124.250 122.820 -0.414 0.000 1.855 121 A HA 0.087 4.407 4.320 -0.000 0.000 0.215 121 A C 2.680 180.260 177.584 -0.008 0.000 1.191 121 A CA 2.180 54.124 52.037 -0.154 0.000 0.613 121 A CB -1.571 17.430 19.000 0.003 0.000 0.829 121 A HN 0.530 nan 8.150 nan 0.000 0.442 122 T N -1.110 113.440 114.554 -0.007 0.000 2.881 122 T HA 0.170 4.520 4.350 -0.000 0.000 0.270 122 T C 1.904 176.619 174.700 0.025 0.000 1.068 122 T CA 1.978 64.089 62.100 0.018 0.000 1.131 122 T CB -0.641 68.238 68.868 0.018 0.000 0.871 122 T HN 0.502 nan 8.240 nan 0.000 0.479 123 G N 0.875 109.682 108.800 0.012 0.000 2.404 123 G HA2 0.054 4.014 3.960 -0.000 0.000 0.215 123 G HA3 0.054 4.014 3.960 -0.000 0.000 0.215 123 G C 1.651 176.598 174.900 0.078 0.000 1.174 123 G CA 0.708 45.827 45.100 0.032 0.000 0.780 123 G HN 0.524 nan 8.290 nan 0.000 0.537 124 L N 0.194 121.465 121.223 0.079 0.000 2.093 124 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 124 L C 2.777 179.758 176.870 0.186 0.000 1.085 124 L CA 0.576 55.502 54.840 0.145 0.000 0.755 124 L CB -0.290 41.855 42.059 0.143 0.000 0.904 124 L HN 0.188 nan 8.230 nan 0.000 0.435 125 I N -0.860 119.781 120.570 0.119 0.000 2.252 125 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 125 I C 2.660 178.807 176.117 0.050 0.000 1.102 125 I CA 0.958 62.306 61.300 0.080 0.000 1.385 125 I CB -0.183 37.852 38.000 0.058 0.000 1.064 125 I HN 0.257 nan 8.210 nan 0.000 0.414 126 Q N 0.384 120.219 119.800 0.058 0.000 2.084 126 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 126 Q C 2.104 178.128 176.000 0.041 0.000 0.978 126 Q CA 1.836 57.661 55.803 0.035 0.000 0.844 126 Q CB -0.586 28.174 28.738 0.038 0.000 0.898 126 Q HN 0.573 nan 8.270 nan 0.000 0.426 127 Y N -0.006 120.281 120.300 -0.021 0.000 2.081 127 Y HA -0.277 4.273 4.550 -0.000 0.000 0.280 127 Y C 1.973 177.834 175.900 -0.066 0.000 1.163 127 Y CA 2.214 60.298 58.100 -0.027 0.000 1.135 127 Y CB -0.765 37.696 38.460 0.001 0.000 0.970 127 Y HN 0.152 nan 8.280 nan 0.000 0.498 128 A N 0.288 123.019 122.820 -0.149 0.000 1.940 128 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 128 A C 2.251 179.648 177.584 -0.311 0.000 1.176 128 A CA 1.959 53.794 52.037 -0.336 0.000 0.631 128 A CB -1.162 17.694 19.000 -0.239 0.000 0.814 128 A HN 0.586 nan 8.150 nan 0.000 0.446 129 L N -0.670 120.442 121.223 -0.185 0.000 2.217 129 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 129 L C 1.575 178.353 176.870 -0.153 0.000 1.107 129 L CA 0.995 55.749 54.840 -0.144 0.000 0.783 129 L CB -0.299 41.709 42.059 -0.084 0.000 0.919 129 L HN 0.287 nan 8.230 nan 0.000 0.442 130 D N -0.788 119.503 120.400 -0.182 0.000 2.289 130 D HA -0.102 4.538 4.640 -0.000 0.000 0.207 130 D C 2.164 178.325 176.300 -0.231 0.000 0.966 130 D CA 0.618 54.517 54.000 -0.168 0.000 0.868 130 D CB 0.124 40.853 40.800 -0.118 0.000 0.943 130 D HN 0.285 nan 8.370 nan 0.000 0.514 131 Q N -0.285 119.294 119.800 -0.368 0.000 2.245 131 Q HA 0.086 4.426 4.340 -0.000 0.000 0.201 131 Q C 1.375 177.240 176.000 -0.226 0.000 0.955 131 Q CA 0.964 56.551 55.803 -0.360 0.000 0.870 131 Q CB 0.595 29.003 28.738 -0.549 0.000 0.945 131 Q HN 0.376 nan 8.270 nan 0.000 0.461 132 G N -0.012 108.664 108.800 -0.206 0.000 2.143 132 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.175 132 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.175 132 G C -0.053 174.765 174.900 -0.136 0.000 1.004 132 G CA 0.041 45.056 45.100 -0.141 0.000 0.671 132 G HN 0.140 nan 8.290 nan 0.000 0.512 133 V N 1.417 121.213 119.914 -0.197 0.000 2.470 133 V HA 0.259 4.379 4.120 -0.000 0.000 0.276 133 V C 1.045 177.066 176.094 -0.123 0.000 1.040 133 V CA -0.295 61.893 62.300 -0.186 0.000 1.008 133 V CB 1.372 32.967 31.823 -0.380 0.000 0.990 133 V HN 0.368 nan 8.190 nan 0.000 0.477 134 N N 5.176 123.837 118.700 -0.065 0.000 2.892 134 N HA 0.026 4.766 4.740 -0.000 0.000 0.300 134 N C -0.398 175.090 175.510 -0.037 0.000 1.211 134 N CA 0.069 53.093 53.050 -0.044 0.000 1.158 134 N CB -0.094 38.380 38.487 -0.022 0.000 1.455 134 N HN 0.478 nan 8.380 nan 0.000 0.524 135 V N 1.798 121.678 119.914 -0.057 0.000 2.488 135 V HA 0.127 4.247 4.120 -0.000 0.000 0.277 135 V C 1.611 177.676 176.094 -0.048 0.000 1.046 135 V CA 0.091 62.362 62.300 -0.048 0.000 0.986 135 V CB 0.960 32.746 31.823 -0.062 0.000 0.989 135 V HN 0.657 nan 8.190 nan 0.000 0.475 136 T N 0.661 115.186 114.554 -0.049 0.000 2.978 136 T HA 0.251 4.601 4.350 -0.000 0.000 0.248 136 T C 0.473 175.119 174.700 -0.090 0.000 1.018 136 T CA -0.073 61.991 62.100 -0.059 0.000 1.026 136 T CB 0.581 69.421 68.868 -0.046 0.000 1.032 136 T HN 0.489 nan 8.240 nan 0.000 0.485 137 Q N 0.625 120.351 119.800 -0.125 0.000 2.340 137 Q HA 0.595 4.935 4.340 -0.000 0.000 0.276 137 Q C -1.922 173.922 176.000 -0.259 0.000 1.048 137 Q CA -0.498 55.178 55.803 -0.210 0.000 0.832 137 Q CB 3.323 31.889 28.738 -0.286 0.000 1.373 137 Q HN 0.210 nan 8.270 nan 0.000 0.409 138 V N 2.735 122.490 119.914 -0.265 0.000 2.540 138 V HA 0.540 4.660 4.120 -0.000 0.000 0.302 138 V C -0.784 175.179 176.094 -0.218 0.000 1.035 138 V CA -0.634 61.556 62.300 -0.183 0.000 0.873 138 V CB 1.271 33.064 31.823 -0.051 0.000 0.992 138 V HN 0.554 nan 8.190 nan 0.000 0.428 139 F N 3.428 123.372 119.950 -0.010 0.000 2.404 139 F HA 0.756 5.283 4.527 -0.000 0.000 0.339 139 F C 0.136 175.959 175.800 0.039 0.000 1.105 139 F CA -0.694 57.298 58.000 -0.013 0.000 1.087 139 F CB 1.945 40.931 39.000 -0.024 0.000 1.143 139 F HN 0.205 nan 8.300 nan 0.000 0.491 140 V N 1.365 121.425 119.914 0.244 0.000 2.760 140 V HA 0.350 4.470 4.120 -0.000 0.000 0.309 140 V C -1.275 174.906 176.094 0.145 0.000 1.077 140 V CA -0.945 61.460 62.300 0.174 0.000 0.910 140 V CB 2.049 33.949 31.823 0.128 0.000 1.008 140 V HN 0.597 nan 8.190 nan 0.000 0.424 141 D N 1.823 122.300 120.400 0.128 0.000 2.303 141 D HA 0.612 5.252 4.640 -0.000 0.000 0.236 141 D C -0.180 176.180 176.300 0.100 0.000 1.068 141 D CA 0.238 54.294 54.000 0.093 0.000 0.830 141 D CB 1.884 42.720 40.800 0.060 0.000 1.109 141 D HN 0.747 nan 8.370 nan 0.000 0.496 168 A N 1.663 124.510 122.820 0.045 0.000 1.927 168 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 168 A C 2.380 179.965 177.584 0.002 0.000 1.185 168 A CA 2.561 54.631 52.037 0.055 0.000 0.639 168 A CB -0.859 18.192 19.000 0.084 0.000 0.820 168 A HN 0.417 nan 8.150 nan 0.000 0.451 169 A N -0.789 122.029 122.820 -0.003 0.000 1.933 169 A HA 0.190 4.510 4.320 -0.000 0.000 0.218 169 A C 2.333 179.893 177.584 -0.041 0.000 1.175 169 A CA 2.088 54.113 52.037 -0.020 0.000 0.628 169 A CB -0.705 18.286 19.000 -0.015 0.000 0.814 169 A HN 1.186 nan 8.150 nan 0.000 0.444 170 A N -1.471 121.321 122.820 -0.047 0.000 2.195 170 A HA 0.440 4.760 4.320 -0.000 0.000 0.210 170 A C 1.940 179.454 177.584 -0.117 0.000 1.165 170 A CA 0.467 52.464 52.037 -0.067 0.000 0.806 170 A CB -0.205 18.765 19.000 -0.051 0.000 0.847 170 A HN 0.415 nan 8.150 nan 0.000 0.482 171 L N -2.085 119.056 121.223 -0.137 0.000 2.145 171 L HA 0.172 4.512 4.340 -0.000 0.000 0.201 171 L C 0.113 176.637 176.870 -0.576 0.000 1.075 171 L CA 0.647 55.309 54.840 -0.296 0.000 0.773 171 L CB -0.029 41.943 42.059 -0.145 0.000 0.936 171 L HN 0.384 nan 8.230 nan 0.000 0.451 172 Y N -1.674 118.467 120.300 -0.265 0.000 2.499 172 Y HA 0.297 4.847 4.550 -0.000 0.000 0.347 172 Y C -1.817 173.929 175.900 -0.257 0.000 0.987 172 Y CA -2.073 55.801 58.100 -0.376 0.000 1.044 172 Y CB 0.887 38.783 38.460 -0.940 0.000 1.245 172 Y HN -0.204 nan 8.280 nan 0.000 0.461 173 P HA -0.113 nan 4.420 nan 0.000 0.223 173 P C 1.197 178.515 177.300 0.030 0.000 1.151 173 P CA 0.955 64.063 63.100 0.013 0.000 0.787 173 P CB 0.293 32.022 31.700 0.049 0.000 0.788 174 V N -0.613 119.322 119.914 0.035 0.000 2.427 174 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 174 V C 2.400 178.544 176.094 0.084 0.000 1.051 174 V CA 1.764 64.127 62.300 0.105 0.000 1.048 174 V CB -1.422 30.554 31.823 0.256 0.000 0.666 174 V HN 0.003 nan 8.190 nan 0.000 0.456 175 V N -0.836 119.085 119.914 0.012 0.000 2.379 175 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 175 V C 2.557 178.664 176.094 0.022 0.000 1.044 175 V CA 1.945 64.265 62.300 0.033 0.000 1.036 175 V CB -0.893 30.933 31.823 0.006 0.000 0.664 175 V HN 0.526 nan 8.190 nan 0.000 0.453 176 S N 0.429 116.130 115.700 0.001 0.000 2.382 176 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 176 S C 2.122 176.728 174.600 0.009 0.000 1.027 176 S CA 1.602 59.800 58.200 -0.003 0.000 0.991 176 S CB -0.380 62.812 63.200 -0.013 0.000 0.823 176 S HN 0.664 nan 8.310 nan 0.000 0.469 177 A N 0.806 123.640 122.820 0.023 0.000 1.969 177 A HA 0.298 4.618 4.320 -0.000 0.000 0.218 177 A C 2.313 179.921 177.584 0.039 0.000 1.169 177 A CA 1.583 53.637 52.037 0.028 0.000 0.635 177 A CB -0.998 18.021 19.000 0.032 0.000 0.810 177 A HN 0.678 nan 8.150 nan 0.000 0.445 178 A N -1.382 121.472 122.820 0.057 0.000 2.067 178 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 178 A C 2.325 179.925 177.584 0.026 0.000 1.156 178 A CA 1.671 53.751 52.037 0.072 0.000 0.683 178 A CB -0.510 18.557 19.000 0.112 0.000 0.808 178 A HN 0.431 nan 8.150 nan 0.000 0.455 179 S N -0.613 115.090 115.700 0.005 0.000 2.406 179 S HA 0.025 4.495 4.470 -0.000 0.000 0.224 179 S C 1.790 176.364 174.600 -0.042 0.000 1.030 179 S CA 0.803 58.986 58.200 -0.028 0.000 0.958 179 S CB -0.371 62.814 63.200 -0.025 0.000 0.811 179 S HN 0.507 nan 8.310 nan 0.000 0.489 180 I N 0.761 121.316 120.570 -0.025 0.000 2.315 180 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 180 I C 2.286 178.362 176.117 -0.067 0.000 1.117 180 I CA 0.782 62.063 61.300 -0.031 0.000 1.404 180 I CB -0.310 37.694 38.000 0.007 0.000 1.071 180 I HN 0.381 nan 8.210 nan 0.000 0.419 181 C N 0.465 119.742 119.300 -0.039 0.000 2.440 181 C HA -0.069 4.391 4.460 -0.000 0.000 0.278 181 C C 3.113 177.998 174.990 -0.175 0.000 1.295 181 C CA 0.896 59.855 59.018 -0.099 0.000 1.738 181 C CB -1.169 26.551 27.740 -0.034 0.000 1.987 181 C HN 0.587 nan 8.230 nan 0.000 0.492 182 A N 0.370 123.123 122.820 -0.112 0.000 1.929 182 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 182 A C 2.162 179.659 177.584 -0.145 0.000 1.176 182 A CA 1.259 53.225 52.037 -0.118 0.000 0.628 182 A CB -0.356 18.574 19.000 -0.116 0.000 0.816 182 A HN 0.659 nan 8.150 nan 0.000 0.444 183 K N -0.410 119.906 120.400 -0.140 0.000 2.103 183 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 183 K C 1.849 178.346 176.600 -0.171 0.000 1.052 183 K CA 1.241 57.450 56.287 -0.130 0.000 0.945 183 K CB -0.237 32.206 32.500 -0.096 0.000 0.722 183 K HN 0.282 nan 8.250 nan 0.000 0.443 184 V N 1.368 121.126 119.914 -0.259 0.000 2.358 184 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 184 V C 2.321 178.202 176.094 -0.356 0.000 1.047 184 V CA 2.007 64.086 62.300 -0.368 0.000 1.035 184 V CB -0.546 30.889 31.823 -0.647 0.000 0.658 184 V HN 0.335 nan 8.190 nan 0.000 0.452 185 A N 0.671 123.278 122.820 -0.355 0.000 1.933 185 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 185 A C 2.292 179.782 177.584 -0.157 0.000 1.175 185 A CA 2.215 54.102 52.037 -0.251 0.000 0.628 185 A CB -0.517 18.361 19.000 -0.203 0.000 0.814 185 A HN 0.528 nan 8.150 nan 0.000 0.444 186 R N 0.327 120.740 120.500 -0.145 0.000 2.075 186 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 186 R C 1.304 177.548 176.300 -0.093 0.000 1.126 186 R CA 2.123 58.152 56.100 -0.118 0.000 0.963 186 R CB -0.599 29.629 30.300 -0.121 0.000 0.858 186 R HN 0.428 nan 8.270 nan 0.000 0.435 187 D N 0.227 120.567 120.400 -0.100 0.000 2.097 187 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 187 D C 1.902 178.171 176.300 -0.051 0.000 0.984 187 D CA 1.263 55.222 54.000 -0.068 0.000 0.826 187 D CB -0.248 40.501 40.800 -0.086 0.000 0.973 187 D HN 0.423 nan 8.370 nan 0.000 0.460 188 Q N 0.237 119.984 119.800 -0.089 0.000 2.124 188 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 188 Q C 2.164 178.157 176.000 -0.010 0.000 0.977 188 Q CA 1.388 57.153 55.803 -0.064 0.000 0.850 188 Q CB -0.091 28.581 28.738 -0.110 0.000 0.901 188 Q HN 0.213 nan 8.270 nan 0.000 0.429 189 A N 0.598 123.412 122.820 -0.010 0.000 1.898 189 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 189 A C 2.286 179.939 177.584 0.115 0.000 1.181 189 A CA 1.665 53.725 52.037 0.038 0.000 0.620 189 A CB -0.767 18.233 19.000 0.000 0.000 0.819 189 A HN 0.336 nan 8.150 nan 0.000 0.442 190 V N -2.903 117.076 119.914 0.108 0.000 2.667 190 V HA -0.081 4.039 4.120 -0.000 0.000 0.252 190 V C 1.866 178.092 176.094 0.220 0.000 1.065 190 V CA 1.880 64.305 62.300 0.207 0.000 1.083 190 V CB -0.668 31.270 31.823 0.192 0.000 0.692 190 V HN 0.335 nan 8.190 nan 0.000 0.468 191 K N 0.917 121.390 120.400 0.122 0.000 2.217 191 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 191 K C 2.129 178.777 176.600 0.079 0.000 1.051 191 K CA 1.134 57.471 56.287 0.084 0.000 0.952 191 K CB -0.140 32.378 32.500 0.031 0.000 0.736 191 K HN 0.511 nan 8.250 nan 0.000 0.453 192 K N -0.494 119.963 120.400 0.096 0.000 2.103 192 K HA -0.157 4.162 4.320 -0.000 0.000 0.204 192 K C 1.829 178.491 176.600 0.105 0.000 1.052 192 K CA 1.105 57.442 56.287 0.083 0.000 0.945 192 K CB -0.127 32.424 32.500 0.084 0.000 0.722 192 K HN 0.176 nan 8.250 nan 0.000 0.443 193 W N 2.382 123.648 121.300 -0.057 0.000 2.418 193 W HA -0.053 4.607 4.660 -0.000 0.000 0.292 193 W C 0.667 177.089 176.519 -0.162 0.000 1.213 193 W CA 0.851 58.108 57.345 -0.147 0.000 1.283 193 W CB 0.188 29.464 29.460 -0.307 0.000 1.119 193 W HN -0.004 nan 8.180 nan 0.000 0.542 206 Y N 2.465 122.646 120.300 -0.198 0.000 2.558 206 Y HA 0.674 5.224 4.550 -0.000 0.000 0.273 206 Y C 1.433 177.272 175.900 -0.102 0.000 1.100 206 Y CA 0.486 58.389 58.100 -0.328 0.000 1.276 206 Y CB 0.169 38.101 38.460 -0.880 0.000 1.196 206 Y HN 0.471 nan 8.280 nan 0.000 0.527 207 G N 0.827 109.341 108.800 -0.477 0.000 2.713 207 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 207 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 207 G C 1.007 175.767 174.900 -0.233 0.000 1.265 207 G CA 0.528 45.484 45.100 -0.240 0.000 1.204 207 G HN 0.788 nan 8.290 nan 0.000 0.545 208 S N -0.362 115.356 115.700 0.030 0.000 2.427 208 S HA 0.451 4.921 4.470 -0.000 0.000 0.224 208 S C 2.261 176.990 174.600 0.215 0.000 1.047 208 S CA 1.964 60.245 58.200 0.135 0.000 0.953 208 S CB 0.745 64.059 63.200 0.189 0.000 0.824 208 S HN 2.841 nan 8.310 nan 0.000 0.502 209 G N -0.380 108.510 108.800 0.150 0.000 2.316 209 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.203 209 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.203 209 G C -0.114 174.610 174.900 -0.293 0.000 0.999 209 G CA -0.195 44.812 45.100 -0.155 0.000 0.649 209 G HN 0.485 nan 8.290 nan 0.000 0.489 210 Y N 1.943 122.188 120.300 -0.092 0.000 2.397 210 Y HA 0.324 4.874 4.550 -0.000 0.000 0.335 210 Y C -0.265 175.610 175.900 -0.042 0.000 1.213 210 Y CA -0.869 57.188 58.100 -0.071 0.000 1.391 210 Y CB 0.742 39.187 38.460 -0.026 0.000 1.293 210 Y HN 0.001 nan 8.280 nan 0.000 0.557 211 P HA -0.196 nan 4.420 nan 0.000 0.218 211 P C 0.633 177.999 177.300 0.109 0.000 1.149 211 P CA 1.797 64.960 63.100 0.104 0.000 0.817 211 P CB 0.111 31.914 31.700 0.172 0.000 0.785 212 N N -0.238 118.537 118.700 0.125 0.000 2.289 212 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 212 N C 0.633 176.186 175.510 0.071 0.000 1.016 212 N CA 0.724 53.824 53.050 0.083 0.000 0.872 212 N CB -1.046 37.476 38.487 0.059 0.000 0.973 212 N HN 0.127 nan 8.380 nan 0.000 0.433 213 D N 2.244 122.697 120.400 0.088 0.000 2.417 213 D HA 0.079 4.719 4.640 -0.000 0.000 0.250 213 D C -1.538 174.808 176.300 0.077 0.000 1.166 213 D CA -1.628 52.418 54.000 0.077 0.000 0.881 213 D CB 1.727 42.584 40.800 0.096 0.000 1.164 213 D HN 0.082 nan 8.370 nan 0.000 0.467 214 P HA -0.047 nan 4.420 nan 0.000 0.222 214 P C 1.180 178.535 177.300 0.092 0.000 1.153 214 P CA 0.737 63.880 63.100 0.072 0.000 0.798 214 P CB 0.348 32.081 31.700 0.056 0.000 0.796 215 K N -0.617 119.839 120.400 0.093 0.000 2.155 215 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 215 K C 1.598 178.305 176.600 0.178 0.000 1.052 215 K CA 1.339 57.697 56.287 0.119 0.000 0.948 215 K CB -0.271 32.279 32.500 0.083 0.000 0.728 215 K HN 0.030 nan 8.250 nan 0.000 0.448 216 T N 1.038 115.685 114.554 0.155 0.000 2.812 216 T HA -0.062 4.288 4.350 -0.000 0.000 0.264 216 T C 1.566 176.379 174.700 0.188 0.000 1.042 216 T CA 1.078 63.281 62.100 0.171 0.000 1.140 216 T CB -0.001 68.925 68.868 0.097 0.000 0.870 216 T HN 0.253 nan 8.240 nan 0.000 0.445 217 K N 1.125 121.609 120.400 0.139 0.000 2.103 217 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 217 K C 2.581 179.280 176.600 0.166 0.000 1.048 217 K CA 1.188 57.553 56.287 0.129 0.000 0.930 217 K CB -0.231 32.330 32.500 0.101 0.000 0.716 217 K HN 0.283 nan 8.250 nan 0.000 0.444 218 A N 0.235 123.163 122.820 0.180 0.000 1.929 218 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 218 A C 1.866 179.597 177.584 0.244 0.000 1.176 218 A CA 0.896 53.041 52.037 0.180 0.000 0.628 218 A CB -0.670 18.425 19.000 0.158 0.000 0.816 218 A HN 0.551 nan 8.150 nan 0.000 0.444 219 W N 0.620 122.005 121.300 0.142 0.000 2.407 219 W HA -0.081 4.579 4.660 -0.000 0.000 0.305 219 W C 1.779 178.446 176.519 0.247 0.000 1.196 219 W CA 1.732 59.194 57.345 0.195 0.000 1.311 219 W CB -0.215 29.338 29.460 0.156 0.000 1.135 219 W HN 0.252 nan 8.180 nan 0.000 0.514 220 L N 0.734 122.218 121.223 0.435 0.000 1.989 220 L HA -0.283 4.057 4.340 -0.000 0.000 0.211 220 L C 2.445 179.556 176.870 0.402 0.000 1.071 220 L CA 1.911 56.974 54.840 0.372 0.000 0.749 220 L CB -1.085 41.064 42.059 0.150 0.000 0.890 220 L HN -0.117 nan 8.230 nan 0.000 0.431 221 K N 0.037 120.594 120.400 0.261 0.000 2.160 221 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 221 K C 1.807 178.439 176.600 0.052 0.000 1.047 221 K CA 1.524 57.907 56.287 0.160 0.000 0.930 221 K CB -0.125 32.446 32.500 0.118 0.000 0.720 221 K HN 0.377 nan 8.250 nan 0.000 0.450 222 E N -0.545 119.663 120.200 0.012 0.000 2.502 222 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 222 E C -0.137 176.243 176.600 -0.366 0.000 1.062 222 E CA 0.387 56.704 56.400 -0.138 0.000 0.867 222 E CB 0.255 29.878 29.700 -0.129 0.000 0.888 222 E HN 0.346 nan 8.360 nan 0.000 0.510 223 H N -0.730 118.185 119.070 -0.259 0.000 2.591 223 H HA 0.218 4.774 4.556 -0.000 0.000 0.241 223 H C -1.220 174.016 175.328 -0.153 0.000 1.292 223 H CA -0.306 55.585 56.048 -0.262 0.000 1.022 223 H CB 0.463 29.894 29.762 -0.552 0.000 1.875 223 H HN -0.156 nan 8.280 nan 0.000 0.570 224 V N 0.613 120.427 119.914 -0.166 0.000 2.417 224 V HA 0.284 4.404 4.120 -0.000 0.000 0.291 224 V C 0.155 176.140 176.094 -0.182 0.000 1.024 224 V CA -0.952 61.143 62.300 -0.342 0.000 0.861 224 V CB 1.987 33.593 31.823 -0.361 0.000 0.985 224 V HN 0.312 nan 8.190 nan 0.000 0.436 225 E N 7.476 127.598 120.200 -0.129 0.000 2.175 225 E HA 0.452 4.802 4.350 -0.000 0.000 0.278 225 E C -1.715 174.872 176.600 -0.023 0.000 0.969 225 E CA -2.197 54.197 56.400 -0.009 0.000 0.796 225 E CB 1.976 31.756 29.700 0.132 0.000 1.104 225 E HN 0.344 nan 8.360 nan 0.000 0.395 226 P HA -0.161 nan 4.420 nan 0.000 0.216 226 P C 0.922 178.185 177.300 -0.062 0.000 1.150 226 P CA 0.879 63.954 63.100 -0.042 0.000 0.837 226 P CB 0.350 32.027 31.700 -0.038 0.000 0.786 227 V N -1.645 118.214 119.914 -0.091 0.000 2.341 227 V HA -0.075 4.045 4.120 -0.000 0.000 0.240 227 V C 2.455 178.366 176.094 -0.306 0.000 1.035 227 V CA 1.421 63.564 62.300 -0.262 0.000 1.033 227 V CB -1.215 30.356 31.823 -0.420 0.000 0.678 227 V HN -0.099 nan 8.190 nan 0.000 0.464 228 F N 0.218 120.191 119.950 0.038 0.000 2.123 228 F HA 0.438 4.965 4.527 -0.000 0.000 0.289 228 F C 1.857 177.746 175.800 0.148 0.000 1.099 228 F CA 1.528 59.582 58.000 0.090 0.000 1.234 228 F CB -0.548 38.510 39.000 0.097 0.000 1.034 228 F HN 0.347 nan 8.300 nan 0.000 0.479 229 G N -0.163 108.779 108.800 0.238 0.000 2.893 229 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.222 229 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.222 229 G C -0.562 174.285 174.900 -0.089 0.000 1.345 229 G CA -0.580 44.535 45.100 0.024 0.000 1.129 229 G HN 0.075 nan 8.290 nan 0.000 0.560 230 F N 3.700 123.767 119.950 0.194 0.000 2.403 230 F HA 0.648 5.175 4.527 -0.000 0.000 0.326 230 F C -1.178 174.715 175.800 0.155 0.000 1.081 230 F CA -1.424 56.575 58.000 -0.001 0.000 1.041 230 F CB 1.511 40.267 39.000 -0.406 0.000 1.234 230 F HN 0.347 nan 8.300 nan 0.000 0.503 231 P HA 0.095 nan 4.420 nan 0.000 0.279 231 P C -0.046 177.451 177.300 0.329 0.000 1.282 231 P CA -0.338 62.967 63.100 0.342 0.000 0.788 231 P CB 0.673 32.583 31.700 0.349 0.000 1.139 232 Q N -0.587 119.396 119.800 0.306 0.000 2.152 232 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 232 Q C 1.766 177.861 176.000 0.159 0.000 0.985 232 Q CA 1.623 57.578 55.803 0.252 0.000 0.863 232 Q CB -0.811 28.049 28.738 0.204 0.000 0.904 232 Q HN 0.524 nan 8.270 nan 0.000 0.422 233 F N 0.890 120.815 119.950 -0.041 0.000 2.451 233 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 233 F C 0.544 176.110 175.800 -0.389 0.000 1.101 233 F CA 0.178 57.998 58.000 -0.301 0.000 1.436 233 F CB 0.538 39.207 39.000 -0.552 0.000 1.074 233 F HN -0.262 nan 8.300 nan 0.000 0.553 234 V N 2.385 122.181 119.914 -0.195 0.000 2.432 234 V HA 0.230 4.350 4.120 -0.000 0.000 0.275 234 V C 0.016 175.894 176.094 -0.360 0.000 1.043 234 V CA -0.735 61.326 62.300 -0.399 0.000 0.925 234 V CB 1.238 32.801 31.823 -0.433 0.000 0.985 234 V HN -0.003 nan 8.190 nan 0.000 0.466 235 R N 4.172 124.404 120.500 -0.446 0.000 2.272 235 R HA 0.260 4.600 4.340 -0.000 0.000 0.334 235 R C 0.352 176.613 176.300 -0.065 0.000 1.117 235 R CA -0.098 55.863 56.100 -0.231 0.000 0.966 235 R CB 0.107 30.131 30.300 -0.459 0.000 1.049 235 R HN 0.653 nan 8.270 nan 0.000 0.477 236 F N 0.837 120.795 119.950 0.013 0.000 2.171 236 F HA -0.261 4.266 4.527 -0.000 0.000 0.300 236 F C 2.622 178.501 175.800 0.133 0.000 1.090 236 F CA 1.732 59.786 58.000 0.090 0.000 1.293 236 F CB -0.067 39.008 39.000 0.125 0.000 1.013 236 F HN 0.500 nan 8.300 nan 0.000 0.486 237 S N -1.062 114.844 115.700 0.344 0.000 2.440 237 S HA -0.239 4.231 4.470 -0.000 0.000 0.240 237 S C 0.874 175.604 174.600 0.216 0.000 1.014 237 S CA 0.342 58.687 58.200 0.242 0.000 0.980 237 S CB -0.916 62.405 63.200 0.202 0.000 0.775 237 S HN 0.298 nan 8.310 nan 0.000 0.499 238 W N 2.142 123.426 121.300 -0.028 0.000 2.181 238 W HA 0.323 4.983 4.660 -0.000 0.000 0.335 238 W C 2.113 178.618 176.519 -0.023 0.000 1.310 238 W CA -0.095 57.219 57.345 -0.051 0.000 1.226 238 W CB 0.520 29.918 29.460 -0.105 0.000 1.155 238 W HN 0.393 nan 8.180 nan 0.000 0.565 239 R N 1.038 121.577 120.500 0.065 0.000 2.152 239 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 239 R C 1.834 178.199 176.300 0.108 0.000 1.117 239 R CA 2.181 58.314 56.100 0.055 0.000 0.981 239 R CB -1.417 28.879 30.300 -0.007 0.000 0.870 239 R HN 0.605 nan 8.270 nan 0.000 0.451 240 T N 0.128 114.775 114.554 0.156 0.000 2.812 240 T HA 0.084 4.434 4.350 -0.000 0.000 0.264 240 T C 2.445 177.193 174.700 0.080 0.000 1.042 240 T CA 1.276 63.448 62.100 0.120 0.000 1.140 240 T CB -0.355 68.590 68.868 0.128 0.000 0.870 240 T HN 0.642 nan 8.240 nan 0.000 0.445 241 A N 1.337 124.189 122.820 0.054 0.000 1.930 241 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 241 A C 2.385 180.086 177.584 0.196 0.000 1.175 241 A CA 0.941 52.947 52.037 -0.051 0.000 0.627 241 A CB -0.436 18.460 19.000 -0.173 0.000 0.815 241 A HN 0.286 nan 8.150 nan 0.000 0.443 242 Q N -0.826 119.094 119.800 0.199 0.000 2.167 242 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 242 Q C 2.351 178.462 176.000 0.185 0.000 0.970 242 Q CA 2.047 57.977 55.803 0.211 0.000 0.855 242 Q CB -0.996 27.834 28.738 0.153 0.000 0.911 242 Q HN 0.781 nan 8.270 nan 0.000 0.438 243 T N 0.827 115.474 114.554 0.155 0.000 2.701 243 T HA -0.069 4.281 4.350 -0.000 0.000 0.263 243 T C 1.955 176.746 174.700 0.151 0.000 1.040 243 T CA 1.207 63.385 62.100 0.130 0.000 1.147 243 T CB -0.350 68.580 68.868 0.102 0.000 0.865 243 T HN 0.103 nan 8.240 nan 0.000 0.426 244 I N 0.713 121.404 120.570 0.202 0.000 2.208 244 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 244 I C 2.468 178.700 176.117 0.192 0.000 1.097 244 I CA 0.931 62.371 61.300 0.233 0.000 1.363 244 I CB -0.368 37.858 38.000 0.377 0.000 1.051 244 I HN 0.249 nan 8.210 nan 0.000 0.413 245 L N 0.313 121.682 121.223 0.243 0.000 2.079 245 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 245 L C 2.410 179.347 176.870 0.110 0.000 1.081 245 L CA 1.493 56.425 54.840 0.154 0.000 0.752 245 L CB -0.556 41.662 42.059 0.265 0.000 0.896 245 L HN 0.265 nan 8.230 nan 0.000 0.433 246 E N -0.356 119.916 120.200 0.121 0.000 2.338 246 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 246 E C 1.919 178.558 176.600 0.064 0.000 1.007 246 E CA 0.812 57.267 56.400 0.090 0.000 0.849 246 E CB 0.180 29.934 29.700 0.090 0.000 0.774 246 E HN 0.487 nan 8.360 nan 0.000 0.506 247 K N 0.219 120.656 120.400 0.063 0.000 2.161 247 K HA 0.033 4.353 4.320 -0.000 0.000 0.205 247 K C 1.866 178.481 176.600 0.026 0.000 1.035 247 K CA 0.647 56.961 56.287 0.045 0.000 0.970 247 K CB 0.213 32.745 32.500 0.053 0.000 0.866 247 K HN -0.099 nan 8.250 nan 0.000 0.461 248 E N 0.943 121.153 120.200 0.017 0.000 2.075 248 E HA 0.097 4.447 4.350 -0.000 0.000 0.190 248 E C 0.216 176.799 176.600 -0.029 0.000 0.969 248 E CA 0.354 56.746 56.400 -0.013 0.000 0.815 248 E CB 0.198 29.880 29.700 -0.030 0.000 0.776 248 E HN 0.248 nan 8.360 nan 0.000 0.457 249 A N 1.576 124.375 122.820 -0.034 0.000 2.351 249 A HA 0.112 4.432 4.320 -0.000 0.000 0.257 249 A C 0.064 177.644 177.584 -0.007 0.000 1.087 249 A CA -0.492 51.525 52.037 -0.032 0.000 0.798 249 A CB 0.358 19.337 19.000 -0.035 0.000 1.033 249 A HN -0.021 nan 8.150 nan 0.000 0.488 250 E N 1.276 121.463 120.200 -0.021 0.000 2.418 250 E HA 0.014 4.364 4.350 -0.000 0.000 0.261 250 E C -0.641 175.955 176.600 -0.006 0.000 1.070 250 E CA 0.131 56.517 56.400 -0.023 0.000 0.931 250 E CB 0.418 30.087 29.700 -0.051 0.000 0.954 250 E HN 0.530 nan 8.360 nan 0.000 0.439 251 D N 1.689 122.086 120.400 -0.005 0.000 2.358 251 D HA 0.093 4.733 4.640 -0.000 0.000 0.258 251 D C -0.422 175.867 176.300 -0.017 0.000 1.223 251 D CA 0.187 54.192 54.000 0.009 0.000 0.886 251 D CB 0.902 41.707 40.800 0.008 0.000 1.120 251 D HN -0.023 nan 8.370 nan 0.000 0.482 252 V N 4.540 124.459 119.914 0.008 0.000 2.409 252 V HA 0.277 4.397 4.120 -0.000 0.000 0.291 252 V C 0.202 176.275 176.094 -0.034 0.000 1.020 252 V CA -0.857 61.397 62.300 -0.076 0.000 0.848 252 V CB 1.830 33.600 31.823 -0.089 0.000 0.990 252 V HN 0.329 nan 8.190 nan 0.000 0.430 253 I N 3.777 124.262 120.570 -0.141 0.000 2.354 253 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 253 I C -0.332 175.696 176.117 -0.147 0.000 0.989 253 I CA -0.602 60.679 61.300 -0.033 0.000 1.188 253 I CB 1.170 39.164 38.000 -0.011 0.000 1.342 253 I HN 0.634 nan 8.210 nan 0.000 0.457 254 W N 3.780 125.076 121.300 -0.007 0.000 2.901 254 W HA 0.404 5.064 4.660 -0.000 0.000 0.436 254 W C 1.632 178.148 176.519 -0.005 0.000 1.613 254 W CA -0.456 56.885 57.345 -0.008 0.000 1.538 254 W CB 0.193 29.649 29.460 -0.006 0.000 1.983 254 W HN 0.472 nan 8.180 nan 0.000 0.692 255 E N 0.186 120.562 120.200 0.294 0.000 2.204 255 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 255 E C 0.299 176.968 176.600 0.115 0.000 0.989 255 E CA 1.238 57.730 56.400 0.154 0.000 0.824 255 E CB -0.097 29.683 29.700 0.133 0.000 0.756 255 E HN 0.376 nan 8.360 nan 0.000 0.477 256 D N -0.440 120.037 120.400 0.128 0.000 2.891 256 D HA 0.233 4.873 4.640 -0.000 0.000 0.312 256 D C 0.244 176.595 176.300 0.085 0.000 1.354 256 D CA 0.382 54.428 54.000 0.078 0.000 0.838 256 D CB -0.106 40.719 40.800 0.041 0.000 1.117 256 D HN 0.069 nan 8.370 nan 0.000 0.473 285 H N 0.363 119.549 119.070 0.193 0.000 2.457 285 H HA 0.037 4.593 4.556 -0.000 0.000 0.294 285 H C 2.244 177.680 175.328 0.180 0.000 1.064 285 H CA 1.863 58.028 56.048 0.196 0.000 1.330 285 H CB 0.224 30.051 29.762 0.109 0.000 1.395 285 H HN 0.564 nan 8.280 nan 0.000 0.541 286 R N -0.570 120.079 120.500 0.247 0.000 2.081 286 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 286 R C 1.906 178.284 176.300 0.129 0.000 1.131 286 R CA 1.607 57.801 56.100 0.158 0.000 0.960 286 R CB -0.397 29.971 30.300 0.115 0.000 0.856 286 R HN 0.421 nan 8.270 nan 0.000 0.436 287 Y N 0.658 120.949 120.300 -0.015 0.000 2.089 287 Y HA -0.242 4.308 4.550 -0.000 0.000 0.282 287 Y C 1.798 177.581 175.900 -0.194 0.000 1.139 287 Y CA 1.595 59.594 58.100 -0.169 0.000 1.123 287 Y CB -0.613 37.646 38.460 -0.335 0.000 0.980 287 Y HN -0.111 nan 8.280 nan 0.000 0.493 288 F N -0.109 119.722 119.950 -0.199 0.000 2.293 288 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 288 F C 2.666 178.376 175.800 -0.150 0.000 1.086 288 F CA 1.530 59.367 58.000 -0.272 0.000 1.375 288 F CB -1.092 37.843 39.000 -0.108 0.000 1.045 288 F HN 0.196 nan 8.300 nan 0.000 0.516 289 L N 0.114 121.401 121.223 0.107 0.000 2.156 289 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 289 L C 2.255 179.128 176.870 0.004 0.000 1.095 289 L CA 2.267 57.151 54.840 0.073 0.000 0.770 289 L CB -2.035 40.086 42.059 0.103 0.000 0.914 289 L HN 0.301 nan 8.230 nan 0.000 0.439 290 E N -0.269 119.907 120.200 -0.040 0.000 2.158 290 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 290 E C 2.256 178.791 176.600 -0.108 0.000 0.982 290 E CA 0.922 57.286 56.400 -0.060 0.000 0.823 290 E CB -0.393 29.279 29.700 -0.048 0.000 0.766 290 E HN 0.703 nan 8.360 nan 0.000 0.468 291 R N -1.291 119.085 120.500 -0.206 0.000 2.276 291 R HA 0.176 4.516 4.340 -0.000 0.000 0.196 291 R C 1.795 178.033 176.300 -0.103 0.000 0.961 291 R CA 0.642 56.613 56.100 -0.214 0.000 1.024 291 R CB 0.141 30.177 30.300 -0.439 0.000 0.940 291 R HN 0.664 nan 8.270 nan 0.000 0.480 292 G N 1.275 110.042 108.800 -0.056 0.000 2.148 292 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 292 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 292 G C 0.031 174.937 174.900 0.009 0.000 0.981 292 G CA 0.213 45.305 45.100 -0.013 0.000 0.670 292 G HN 0.212 nan 8.290 nan 0.000 0.528 293 L N -0.036 121.211 121.223 0.039 0.000 2.379 293 L HA 0.817 5.157 4.340 -0.000 0.000 0.269 293 L C 0.574 177.483 176.870 0.064 0.000 1.084 293 L CA 0.142 55.032 54.840 0.083 0.000 0.802 293 L CB 1.454 43.620 42.059 0.179 0.000 1.175 293 L HN 0.479 nan 8.230 nan 0.000 0.448 294 E N 0.396 120.584 120.200 -0.020 0.000 2.412 294 E HA 0.701 5.051 4.350 -0.000 0.000 0.279 294 E C -0.661 175.862 176.600 -0.127 0.000 0.984 294 E CA -0.281 56.060 56.400 -0.097 0.000 0.788 294 E CB 1.242 30.918 29.700 -0.041 0.000 1.277 294 E HN 0.814 nan 8.360 nan 0.000 0.455 295 S N -0.117 115.483 115.700 -0.166 0.000 2.531 295 S HA 0.652 5.122 4.470 -0.000 0.000 0.279 295 S C 0.746 175.301 174.600 -0.075 0.000 1.305 295 S CA 0.128 58.248 58.200 -0.134 0.000 1.058 295 S CB 0.101 63.211 63.200 -0.149 0.000 0.899 295 S HN 1.879 nan 8.310 nan 0.000 0.493 296 A N 2.353 125.140 122.820 -0.056 0.000 2.477 296 A HA 0.623 4.943 4.320 -0.000 0.000 0.246 296 A C 1.183 178.748 177.584 -0.032 0.000 1.078 296 A CA 0.848 52.863 52.037 -0.037 0.000 0.770 296 A CB -0.446 18.537 19.000 -0.028 0.000 1.011 296 A HN 1.685 nan 8.150 nan 0.000 0.494 297 T N -0.499 114.040 114.554 -0.025 0.000 3.177 297 T HA 0.227 4.577 4.350 -0.000 0.000 0.267 297 T C 1.698 176.388 174.700 -0.017 0.000 0.858 297 T CA 0.981 63.068 62.100 -0.021 0.000 0.846 297 T CB -0.648 68.208 68.868 -0.020 0.000 1.256 297 T HN 1.184 nan 8.240 nan 0.000 0.601 298 S N 0.578 116.268 115.700 -0.017 0.000 2.368 298 S HA 0.237 4.707 4.470 -0.000 0.000 0.224 298 S C 1.145 175.736 174.600 -0.014 0.000 1.029 298 S CA 0.235 58.426 58.200 -0.015 0.000 0.988 298 S CB -0.486 62.705 63.200 -0.016 0.000 0.838 298 S HN 0.511 nan 8.310 nan 0.000 0.462 299 L N 0.000 121.215 121.223 -0.014 0.000 2.949 299 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 299 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 299 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502