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 3ltp_1_B DATA FIRST_RESID 9 DATA SEQUENCE MDVMNRLILA MDLMNRDDAL RVTGEVREYI DTVKIGYPLV LSEGMDIIAE DATA SEQUENCE FRKRFGCRII ADFKVADIPE TNEKICRATF KAGADAIIVH GFPGADSVRA DATA SEQUENCE CLNVAEEMGR EVFLLTEMSH PGAEMFIQGA ADEIARMGVD LGVKNYVGPS DATA SEQUENCE TRPERLSRLR EIIGQDSFLI SPGVGAQGGD PGETLRFADA IIVGRSIYLA DATA SEQUENCE DNPAAAAAGI IESIKDL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.108 176.300 -0.320 0.000 1.140 9 M CA 0.000 55.003 55.300 -0.495 0.000 0.988 9 M CB 0.000 32.173 32.600 -0.712 0.000 1.302 10 D N 4.554 124.886 120.400 -0.113 0.000 2.456 10 D HA 0.375 5.194 4.640 0.299 0.000 0.219 10 D C -1.136 175.193 176.300 0.049 0.000 1.126 10 D CA 0.044 54.043 54.000 -0.003 0.000 0.890 10 D CB 1.075 41.875 40.800 0.000 0.000 1.025 10 D HN 0.411 nan 8.370 nan 0.000 0.511 11 V N 5.812 125.802 119.914 0.127 0.000 2.385 11 V HA 0.143 4.442 4.120 0.299 0.000 0.269 11 V C 0.968 177.126 176.094 0.106 0.000 1.043 11 V CA -0.591 61.792 62.300 0.139 0.000 0.906 11 V CB 1.169 33.129 31.823 0.228 0.000 0.995 11 V HN 0.559 nan 8.190 nan 0.000 0.467 12 M N 5.859 125.507 119.600 0.079 0.000 2.260 12 M HA 0.075 4.734 4.480 0.299 0.000 0.348 12 M C 0.935 177.280 176.300 0.076 0.000 1.342 12 M CA 0.607 55.948 55.300 0.070 0.000 1.040 12 M CB -0.245 32.392 32.600 0.060 0.000 1.810 12 M HN 0.839 nan 8.290 nan 0.000 0.453 13 N N 3.554 122.297 118.700 0.070 0.000 2.713 13 N HA -0.237 4.682 4.740 0.299 0.000 0.251 13 N C -0.519 175.024 175.510 0.054 0.000 1.117 13 N CA 1.485 54.573 53.050 0.063 0.000 0.770 13 N CB -1.127 37.406 38.487 0.078 0.000 1.137 13 N HN 0.890 nan 8.380 nan 0.000 0.566 14 R N -2.408 118.133 120.500 0.068 0.000 3.627 14 R HA -0.218 4.302 4.340 0.299 0.000 0.281 14 R C -0.299 176.029 176.300 0.047 0.000 1.140 14 R CA 0.972 57.112 56.100 0.067 0.000 0.761 14 R CB -1.566 28.759 30.300 0.041 0.000 1.181 14 R HN 0.314 nan 8.270 nan 0.000 0.472 15 L N 0.777 122.032 121.223 0.053 0.000 2.372 15 L HA 0.533 5.052 4.340 0.299 0.000 0.274 15 L C -0.506 176.390 176.870 0.043 0.000 0.988 15 L CA -0.615 54.247 54.840 0.037 0.000 0.833 15 L CB 1.545 43.621 42.059 0.029 0.000 1.236 15 L HN 0.089 nan 8.230 nan 0.000 0.410 16 I N 5.519 126.106 120.570 0.029 0.000 2.354 16 I HA 0.298 4.647 4.170 0.299 0.000 0.292 16 I C -0.661 175.466 176.117 0.016 0.000 0.989 16 I CA -0.881 60.431 61.300 0.020 0.000 1.188 16 I CB 1.795 39.794 38.000 -0.002 0.000 1.342 16 I HN 0.489 nan 8.210 nan 0.000 0.457 17 L N 7.216 128.454 121.223 0.026 0.000 2.313 17 L HA 0.494 5.013 4.340 0.299 0.000 0.282 17 L C 0.315 177.211 176.870 0.042 0.000 1.092 17 L CA 0.142 55.009 54.840 0.046 0.000 0.831 17 L CB 0.927 43.018 42.059 0.055 0.000 1.159 17 L HN 0.688 nan 8.230 nan 0.000 0.442 18 A N 6.288 129.155 122.820 0.077 0.000 2.506 18 A HA 0.426 4.925 4.320 0.299 0.000 0.320 18 A C 0.029 177.684 177.584 0.119 0.000 1.424 18 A CA -0.520 51.561 52.037 0.073 0.000 1.044 18 A CB -0.367 18.689 19.000 0.094 0.000 1.140 18 A HN 0.756 nan 8.150 nan 0.000 0.538 19 M N 3.002 122.604 119.600 0.004 0.000 2.725 19 M HA 0.221 4.880 4.480 0.299 0.000 0.322 19 M C -0.626 175.553 176.300 -0.202 0.000 1.393 19 M CA -0.694 54.554 55.300 -0.086 0.000 1.452 19 M CB -0.497 32.091 32.600 -0.020 0.000 1.242 19 M HN 0.492 nan 8.290 nan 0.000 0.487 20 D N 3.609 123.777 120.400 -0.386 0.000 2.388 20 D HA 0.165 4.984 4.640 0.299 0.000 0.221 20 D C 0.075 176.118 176.300 -0.428 0.000 1.133 20 D CA 0.158 53.977 54.000 -0.301 0.000 0.831 20 D CB 0.130 40.897 40.800 -0.056 0.000 0.962 20 D HN 0.480 nan 8.370 nan 0.000 0.502 21 L N 0.321 121.203 121.223 -0.568 0.000 2.452 21 L HA 0.201 4.720 4.340 0.299 0.000 0.267 21 L C 1.470 178.255 176.870 -0.142 0.000 1.188 21 L CA 0.093 54.726 54.840 -0.345 0.000 0.821 21 L CB 0.781 42.683 42.059 -0.261 0.000 1.102 21 L HN -0.215 nan 8.230 nan 0.000 0.470 22 M N 1.967 121.526 119.600 -0.068 0.000 2.475 22 M HA 0.157 4.817 4.480 0.299 0.000 0.283 22 M C -0.121 176.180 176.300 0.000 0.000 1.165 22 M CA 0.098 55.383 55.300 -0.024 0.000 0.976 22 M CB 0.067 32.660 32.600 -0.011 0.000 1.428 22 M HN 0.457 nan 8.290 nan 0.000 0.495 23 N N 1.074 119.777 118.700 0.006 0.000 2.354 23 N HA 0.238 5.157 4.740 0.299 0.000 0.287 23 N C 0.307 175.845 175.510 0.047 0.000 1.016 23 N CA -0.096 52.968 53.050 0.024 0.000 0.871 23 N CB 1.744 40.244 38.487 0.021 0.000 1.299 23 N HN 0.204 nan 8.380 nan 0.000 0.482 24 R N 2.973 123.509 120.500 0.059 0.000 2.096 24 R HA -0.164 4.356 4.340 0.299 0.000 0.240 24 R C 0.348 176.696 176.300 0.080 0.000 1.139 24 R CA 1.999 58.153 56.100 0.090 0.000 0.952 24 R CB 0.032 30.379 30.300 0.078 0.000 0.854 24 R HN 0.570 nan 8.270 nan 0.000 0.436 25 D N 0.542 120.973 120.400 0.051 0.000 2.092 25 D HA -0.162 4.657 4.640 0.299 0.000 0.193 25 D C 1.561 177.888 176.300 0.045 0.000 0.994 25 D CA 1.487 55.511 54.000 0.040 0.000 0.828 25 D CB -0.444 40.373 40.800 0.029 0.000 0.963 25 D HN 0.308 nan 8.370 nan 0.000 0.450 26 D N 0.333 120.759 120.400 0.043 0.000 2.117 26 D HA -0.082 4.737 4.640 0.299 0.000 0.198 26 D C 2.019 178.350 176.300 0.052 0.000 0.982 26 D CA 1.203 55.228 54.000 0.042 0.000 0.828 26 D CB -0.270 40.550 40.800 0.033 0.000 0.967 26 D HN 0.140 nan 8.370 nan 0.000 0.464 27 A N 0.967 123.831 122.820 0.072 0.000 1.902 27 A HA -0.135 4.364 4.320 0.299 0.000 0.217 27 A C 2.428 180.098 177.584 0.144 0.000 1.181 27 A CA 0.985 53.102 52.037 0.133 0.000 0.623 27 A CB -0.789 18.343 19.000 0.219 0.000 0.818 27 A HN 0.186 nan 8.150 nan 0.000 0.443 28 L N -1.361 119.918 121.223 0.095 0.000 2.056 28 L HA -0.136 4.383 4.340 0.299 0.000 0.207 28 L C 2.807 179.720 176.870 0.071 0.000 1.078 28 L CA 1.632 56.488 54.840 0.026 0.000 0.749 28 L CB -0.461 41.601 42.059 0.005 0.000 0.901 28 L HN 0.467 nan 8.230 nan 0.000 0.433 29 R N 0.107 120.638 120.500 0.053 0.000 2.070 29 R HA -0.140 4.380 4.340 0.299 0.000 0.233 29 R C 2.243 178.561 176.300 0.031 0.000 1.137 29 R CA 1.637 57.765 56.100 0.047 0.000 0.945 29 R CB -0.234 30.090 30.300 0.040 0.000 0.845 29 R HN 0.106 nan 8.270 nan 0.000 0.430 30 V N 0.619 120.552 119.914 0.032 0.000 2.343 30 V HA -0.243 4.057 4.120 0.299 0.000 0.247 30 V C 2.238 178.320 176.094 -0.020 0.000 1.051 30 V CA 2.353 64.672 62.300 0.033 0.000 1.036 30 V CB -0.624 31.241 31.823 0.070 0.000 0.654 30 V HN 0.502 nan 8.190 nan 0.000 0.451 31 T N 0.324 114.825 114.554 -0.087 0.000 2.788 31 T HA -0.114 4.415 4.350 0.299 0.000 0.268 31 T C 1.891 176.309 174.700 -0.471 0.000 1.044 31 T CA 1.500 63.422 62.100 -0.296 0.000 1.139 31 T CB -0.594 67.987 68.868 -0.480 0.000 0.867 31 T HN 0.630 nan 8.240 nan 0.000 0.454 32 G N 1.280 109.914 108.800 -0.277 0.000 2.408 32 G HA2 -0.156 3.983 3.960 0.299 0.000 0.217 32 G HA3 -0.156 3.983 3.960 0.299 0.000 0.217 32 G C 1.406 176.280 174.900 -0.043 0.000 1.150 32 G CA 0.414 45.476 45.100 -0.063 0.000 0.776 32 G HN 0.520 nan 8.290 nan 0.000 0.542 33 E N -0.101 120.086 120.200 -0.021 0.000 2.268 33 E HA -0.049 4.481 4.350 0.299 0.000 0.195 33 E C 2.236 178.860 176.600 0.040 0.000 0.995 33 E CA 1.141 57.551 56.400 0.017 0.000 0.836 33 E CB 0.054 29.777 29.700 0.040 0.000 0.763 33 E HN 0.527 nan 8.360 nan 0.000 0.491 34 V N -1.036 118.889 119.914 0.018 0.000 3.380 34 V HA 0.154 4.453 4.120 0.299 0.000 0.307 34 V C 1.811 177.911 176.094 0.010 0.000 1.434 34 V CA -0.133 62.243 62.300 0.127 0.000 1.075 34 V CB -0.054 31.858 31.823 0.148 0.000 0.954 34 V HN 0.111 nan 8.190 nan 0.000 0.444 35 R N 2.610 123.040 120.500 -0.118 0.000 2.159 35 R HA -0.203 4.317 4.340 0.299 0.000 0.237 35 R C 1.792 178.018 176.300 -0.123 0.000 1.131 35 R CA 2.068 58.080 56.100 -0.146 0.000 0.982 35 R CB -0.665 29.561 30.300 -0.123 0.000 0.868 35 R HN 0.791 nan 8.270 nan 0.000 0.453 36 E N 0.008 120.064 120.200 -0.241 0.000 2.347 36 E HA -0.156 4.373 4.350 0.299 0.000 0.196 36 E C 0.650 177.034 176.600 -0.360 0.000 1.008 36 E CA 0.692 56.888 56.400 -0.341 0.000 0.852 36 E CB -0.138 29.260 29.700 -0.502 0.000 0.783 36 E HN 0.541 nan 8.360 nan 0.000 0.505 37 Y N 0.888 121.179 120.300 -0.013 0.000 2.481 37 Y HA 0.253 4.982 4.550 0.299 0.000 0.258 37 Y C 0.853 176.750 175.900 -0.005 0.000 1.103 37 Y CA -0.600 57.495 58.100 -0.008 0.000 1.287 37 Y CB 0.412 38.865 38.460 -0.010 0.000 1.108 37 Y HN 0.141 nan 8.280 nan 0.000 0.529 38 I N -3.108 117.524 120.570 0.104 0.000 3.074 38 I HA 0.532 4.882 4.170 0.299 0.000 0.310 38 I C -0.465 175.673 176.117 0.035 0.000 1.153 38 I CA -1.076 60.265 61.300 0.068 0.000 0.993 38 I CB 2.287 40.321 38.000 0.057 0.000 1.237 38 I HN -0.085 nan 8.210 nan 0.000 0.443 39 D N -0.155 120.273 120.400 0.045 0.000 2.563 39 D HA 0.184 5.004 4.640 0.299 0.000 0.256 39 D C -0.626 175.708 176.300 0.058 0.000 1.400 39 D CA -0.055 53.975 54.000 0.050 0.000 0.800 39 D CB 0.174 41.003 40.800 0.048 0.000 1.145 39 D HN 0.559 nan 8.370 nan 0.000 0.501 40 T N 0.254 114.840 114.554 0.052 0.000 2.937 40 T HA 0.550 5.079 4.350 0.299 0.000 0.297 40 T C -0.881 173.838 174.700 0.031 0.000 0.991 40 T CA -0.531 61.596 62.100 0.045 0.000 0.990 40 T CB 2.329 71.227 68.868 0.051 0.000 0.991 40 T HN -0.085 nan 8.240 nan 0.000 0.440 41 V N 3.257 123.186 119.914 0.024 0.000 2.540 41 V HA 0.534 4.833 4.120 0.299 0.000 0.302 41 V C -0.075 175.976 176.094 -0.072 0.000 1.035 41 V CA -1.023 61.280 62.300 0.005 0.000 0.873 41 V CB 2.112 33.981 31.823 0.077 0.000 0.992 41 V HN 0.743 nan 8.190 nan 0.000 0.428 42 K N 4.908 125.254 120.400 -0.090 0.000 2.253 42 K HA 0.625 5.124 4.320 0.299 0.000 0.277 42 K C -1.154 175.347 176.600 -0.164 0.000 1.053 42 K CA -0.407 55.793 56.287 -0.146 0.000 0.892 42 K CB 0.774 33.196 32.500 -0.131 0.000 1.102 42 K HN 0.634 nan 8.250 nan 0.000 0.469 43 I N 3.713 124.149 120.570 -0.222 0.000 2.378 43 I HA 0.351 4.700 4.170 0.299 0.000 0.291 43 I C 0.565 176.591 176.117 -0.152 0.000 0.992 43 I CA -0.641 60.526 61.300 -0.221 0.000 1.154 43 I CB 1.925 39.741 38.000 -0.306 0.000 1.315 43 I HN 0.776 nan 8.210 nan 0.000 0.448 44 G N 3.400 112.160 108.800 -0.066 0.000 3.075 44 G HA2 0.290 4.429 3.960 0.299 0.000 0.253 44 G HA3 0.290 4.429 3.960 0.299 0.000 0.253 44 G C -0.132 174.806 174.900 0.063 0.000 1.353 44 G CA -0.151 44.947 45.100 -0.004 0.000 1.051 44 G HN 0.451 nan 8.290 nan 0.000 0.553 45 Y N 0.424 120.780 120.300 0.093 0.000 2.352 45 Y HA 0.049 4.777 4.550 0.296 0.000 0.292 45 Y C 0.075 175.949 175.900 -0.043 0.000 1.136 45 Y CA 0.870 58.940 58.100 -0.050 0.000 1.227 45 Y CB -1.204 37.187 38.460 -0.115 0.000 0.991 45 Y HN 0.277 nan 8.280 nan 0.000 0.545 46 P HA -0.198 nan 4.420 nan 0.000 0.215 46 P C 1.867 179.183 177.300 0.026 0.000 1.157 46 P CA 1.316 64.447 63.100 0.052 0.000 0.868 46 P CB 0.013 31.727 31.700 0.023 0.000 0.788 47 L N -0.995 120.234 121.223 0.011 0.000 2.068 47 L HA -0.046 4.473 4.340 0.299 0.000 0.204 47 L C 2.165 179.049 176.870 0.025 0.000 1.076 47 L CA 1.646 56.484 54.840 -0.003 0.000 0.753 47 L CB -1.148 40.882 42.059 -0.049 0.000 0.910 47 L HN -0.214 nan 8.230 nan 0.000 0.439 48 V N -0.051 119.896 119.914 0.056 0.000 2.343 48 V HA -0.283 4.016 4.120 0.299 0.000 0.247 48 V C 2.487 178.611 176.094 0.050 0.000 1.051 48 V CA 1.956 64.301 62.300 0.075 0.000 1.036 48 V CB -0.520 31.384 31.823 0.135 0.000 0.654 48 V HN 0.421 nan 8.190 nan 0.000 0.451 49 L N -0.665 120.586 121.223 0.046 0.000 2.395 49 L HA -0.041 4.478 4.340 0.299 0.000 0.218 49 L C 2.298 179.163 176.870 -0.008 0.000 1.130 49 L CA 0.905 55.738 54.840 -0.011 0.000 0.826 49 L CB -0.356 41.672 42.059 -0.052 0.000 0.941 49 L HN 0.290 nan 8.230 nan 0.000 0.451 50 S N -0.983 114.722 115.700 0.008 0.000 2.456 50 S HA 0.027 4.676 4.470 0.299 0.000 0.224 50 S C 1.507 176.116 174.600 0.015 0.000 1.035 50 S CA 0.504 58.709 58.200 0.007 0.000 0.940 50 S CB 0.285 63.490 63.200 0.009 0.000 0.799 50 S HN 0.346 nan 8.310 nan 0.000 0.508 51 E N 0.245 120.460 120.200 0.025 0.000 2.572 51 E HA 0.347 4.876 4.350 0.299 0.000 0.220 51 E C 0.756 177.378 176.600 0.036 0.000 0.945 51 E CA 0.279 56.700 56.400 0.035 0.000 1.070 51 E CB 1.073 30.805 29.700 0.054 0.000 1.090 51 E HN 0.393 nan 8.360 nan 0.000 0.506 52 G N 1.691 110.510 108.800 0.032 0.000 2.663 52 G HA2 -0.204 3.935 3.960 0.299 0.000 0.686 52 G HA3 -0.204 3.935 3.960 0.299 0.000 0.686 52 G C 0.533 175.463 174.900 0.050 0.000 1.246 52 G CA -0.200 44.920 45.100 0.033 0.000 0.795 52 G HN -0.065 nan 8.290 nan 0.000 0.627 53 M N 0.278 119.910 119.600 0.054 0.000 2.460 53 M HA -0.007 4.652 4.480 0.299 0.000 0.263 53 M C 1.751 178.093 176.300 0.070 0.000 1.071 53 M CA 1.330 56.676 55.300 0.076 0.000 1.096 53 M CB -0.856 31.793 32.600 0.083 0.000 1.408 53 M HN 0.585 nan 8.290 nan 0.000 0.463 54 D N 0.398 120.834 120.400 0.061 0.000 2.350 54 D HA -0.091 4.729 4.640 0.299 0.000 0.216 54 D C 1.751 178.102 176.300 0.086 0.000 0.968 54 D CA 0.520 54.558 54.000 0.064 0.000 0.894 54 D CB -0.189 40.642 40.800 0.052 0.000 0.909 54 D HN 0.276 nan 8.370 nan 0.000 0.520 55 I N 0.545 121.170 120.570 0.093 0.000 2.454 55 I HA -0.180 4.169 4.170 0.299 0.000 0.254 55 I C 1.904 178.118 176.117 0.161 0.000 1.156 55 I CA 0.806 62.194 61.300 0.146 0.000 1.433 55 I CB 0.000 38.062 38.000 0.102 0.000 1.082 55 I HN -0.047 nan 8.210 nan 0.000 0.432 56 I N 0.204 120.815 120.570 0.067 0.000 2.179 56 I HA -0.284 4.065 4.170 0.299 0.000 0.242 56 I C 2.558 178.753 176.117 0.130 0.000 1.088 56 I CA 1.357 62.685 61.300 0.047 0.000 1.357 56 I CB -0.686 37.327 38.000 0.023 0.000 1.051 56 I HN 0.248 nan 8.210 nan 0.000 0.409 57 A N 0.261 123.145 122.820 0.108 0.000 1.969 57 A HA -0.247 4.252 4.320 0.299 0.000 0.218 57 A C 2.182 179.828 177.584 0.103 0.000 1.169 57 A CA 1.887 53.980 52.037 0.093 0.000 0.635 57 A CB -0.507 18.532 19.000 0.064 0.000 0.810 57 A HN 0.421 nan 8.150 nan 0.000 0.445 58 E N -0.637 119.646 120.200 0.138 0.000 2.077 58 E HA -0.164 4.365 4.350 0.299 0.000 0.193 58 E C 1.499 178.152 176.600 0.089 0.000 0.989 58 E CA 1.434 57.895 56.400 0.101 0.000 0.800 58 E CB -0.429 29.358 29.700 0.145 0.000 0.746 58 E HN 0.535 nan 8.360 nan 0.000 0.452 59 F N 0.659 120.626 119.950 0.028 0.000 2.134 59 F HA -0.035 4.672 4.527 0.300 0.000 0.299 59 F C 2.380 178.227 175.800 0.078 0.000 1.097 59 F CA 1.356 59.435 58.000 0.131 0.000 1.264 59 F CB -0.257 38.880 39.000 0.228 0.000 1.001 59 F HN -0.013 nan 8.300 nan 0.000 0.479 60 R N -0.078 120.559 120.500 0.229 0.000 2.092 60 R HA -0.156 4.363 4.340 0.299 0.000 0.231 60 R C 2.211 178.526 176.300 0.025 0.000 1.119 60 R CA 1.341 57.518 56.100 0.128 0.000 0.970 60 R CB -0.313 30.047 30.300 0.100 0.000 0.864 60 R HN 0.225 nan 8.270 nan 0.000 0.440 61 K N 0.840 121.224 120.400 -0.026 0.000 2.062 61 K HA -0.099 4.400 4.320 0.299 0.000 0.205 61 K C 1.993 178.477 176.600 -0.192 0.000 1.051 61 K CA 1.167 57.404 56.287 -0.084 0.000 0.941 61 K CB 0.180 32.636 32.500 -0.073 0.000 0.719 61 K HN 0.057 nan 8.250 nan 0.000 0.440 62 R N -1.134 119.132 120.500 -0.391 0.000 2.127 62 R HA 0.020 4.539 4.340 0.299 0.000 0.217 62 R C 1.360 177.204 176.300 -0.759 0.000 1.074 62 R CA 0.969 56.632 56.100 -0.729 0.000 0.991 62 R CB 0.150 29.685 30.300 -1.274 0.000 0.895 62 R HN 0.206 nan 8.270 nan 0.000 0.450 63 F N -1.807 118.113 119.950 -0.051 0.000 2.740 63 F HA 0.370 5.076 4.527 0.299 0.000 0.304 63 F C 1.495 177.298 175.800 0.005 0.000 1.098 63 F CA 0.191 58.172 58.000 -0.031 0.000 1.258 63 F CB 0.188 39.166 39.000 -0.036 0.000 1.061 63 F HN 0.110 nan 8.300 nan 0.000 0.598 64 G N 0.886 109.775 108.800 0.149 0.000 2.175 64 G HA2 -0.361 3.778 3.960 0.299 0.000 0.265 64 G HA3 -0.361 3.778 3.960 0.299 0.000 0.265 64 G C 0.593 175.570 174.900 0.129 0.000 0.979 64 G CA 0.166 45.330 45.100 0.106 0.000 0.663 64 G HN 0.622 nan 8.290 nan 0.000 0.533 65 C N 0.021 119.440 119.300 0.198 0.000 2.700 65 C HA 0.733 5.373 4.460 0.299 0.000 0.397 65 C C 1.244 176.309 174.990 0.125 0.000 1.301 65 C CA -0.860 58.255 59.018 0.160 0.000 2.219 65 C CB 0.245 28.104 27.740 0.198 0.000 2.699 65 C HN 0.925 nan 8.230 nan 0.000 0.669 66 R N 1.885 122.435 120.500 0.082 0.000 2.490 66 R HA 0.727 5.247 4.340 0.299 0.000 0.278 66 R C -0.799 175.528 176.300 0.044 0.000 1.069 66 R CA -0.478 55.655 56.100 0.054 0.000 1.080 66 R CB 0.311 30.632 30.300 0.034 0.000 1.030 66 R HN 0.651 nan 8.270 nan 0.000 0.491 67 I N 3.750 124.331 120.570 0.019 0.000 2.418 67 I HA 0.330 4.679 4.170 0.299 0.000 0.287 67 I C -0.167 175.902 176.117 -0.079 0.000 1.008 67 I CA -1.060 60.220 61.300 -0.033 0.000 1.104 67 I CB 1.575 39.555 38.000 -0.034 0.000 1.264 67 I HN 0.685 nan 8.210 nan 0.000 0.438 68 I N 5.164 125.646 120.570 -0.147 0.000 2.330 68 I HA 0.389 4.739 4.170 0.299 0.000 0.289 68 I C 0.582 176.507 176.117 -0.320 0.000 1.001 68 I CA -0.615 60.554 61.300 -0.218 0.000 1.193 68 I CB 1.753 39.567 38.000 -0.311 0.000 1.345 68 I HN 0.628 nan 8.210 nan 0.000 0.461 69 A N 4.675 127.237 122.820 -0.431 0.000 2.376 69 A HA 0.161 4.661 4.320 0.299 0.000 0.298 69 A C -0.047 177.041 177.584 -0.826 0.000 1.271 69 A CA -0.292 51.229 52.037 -0.860 0.000 0.926 69 A CB -0.120 18.110 19.000 -1.283 0.000 1.141 69 A HN 0.681 nan 8.150 nan 0.000 0.539 70 D N 2.933 122.995 120.400 -0.563 0.000 2.517 70 D HA 0.260 5.080 4.640 0.299 0.000 0.220 70 D C -0.327 175.886 176.300 -0.145 0.000 1.158 70 D CA -0.230 53.589 54.000 -0.302 0.000 0.992 70 D CB -0.320 40.369 40.800 -0.186 0.000 1.058 70 D HN 0.318 nan 8.370 nan 0.000 0.516 71 F N 1.470 121.196 119.950 -0.374 0.000 2.678 71 F HA 0.248 4.953 4.527 0.297 0.000 0.305 71 F C 1.149 176.907 175.800 -0.069 0.000 1.090 71 F CA -0.672 57.035 58.000 -0.487 0.000 1.272 71 F CB -0.438 38.305 39.000 -0.428 0.000 1.060 71 F HN 0.213 nan 8.300 nan 0.000 0.576 72 K N 1.034 121.487 120.400 0.089 0.000 3.602 72 K HA -0.171 4.328 4.320 0.299 0.000 0.274 72 K C -0.204 176.535 176.600 0.231 0.000 0.864 72 K CA -0.054 56.268 56.287 0.058 0.000 0.682 72 K CB -1.435 31.093 32.500 0.047 0.000 1.576 72 K HN -0.027 nan 8.250 nan 0.000 0.447 73 V N 0.495 120.524 119.914 0.191 0.000 2.539 73 V HA 0.030 4.330 4.120 0.299 0.000 0.300 73 V C 1.130 177.356 176.094 0.221 0.000 1.019 73 V CA 1.278 63.697 62.300 0.199 0.000 1.160 73 V CB 0.904 32.812 31.823 0.140 0.000 0.901 73 V HN 0.585 nan 8.190 nan 0.000 0.481 74 A N 3.766 126.703 122.820 0.194 0.000 3.106 74 A HA 0.399 4.898 4.320 0.299 0.000 0.227 74 A C -0.128 177.515 177.584 0.098 0.000 0.920 74 A CA -0.433 51.703 52.037 0.167 0.000 1.088 74 A CB 0.026 19.125 19.000 0.165 0.000 1.233 74 A HN 0.728 nan 8.150 nan 0.000 0.503 75 D N 0.060 120.511 120.400 0.085 0.000 2.616 75 D HA 0.539 5.358 4.640 0.299 0.000 0.260 75 D C 0.513 176.842 176.300 0.047 0.000 1.158 75 D CA -0.329 53.703 54.000 0.054 0.000 1.085 75 D CB 1.476 42.302 40.800 0.044 0.000 1.222 75 D HN 0.466 nan 8.370 nan 0.000 0.626 76 I N -2.005 118.585 120.570 0.032 0.000 3.004 76 I HA 0.235 4.584 4.170 0.299 0.000 0.287 76 I C -1.837 174.299 176.117 0.031 0.000 1.144 76 I CA -1.424 59.892 61.300 0.027 0.000 1.353 76 I CB 0.372 38.383 38.000 0.017 0.000 1.417 76 I HN 0.107 nan 8.210 nan 0.000 0.602 77 P HA -0.188 nan 4.420 nan 0.000 0.215 77 P C 1.115 178.433 177.300 0.029 0.000 1.163 77 P CA 1.690 64.808 63.100 0.030 0.000 0.894 77 P CB 0.096 31.810 31.700 0.025 0.000 0.791 78 E N -1.215 118.999 120.200 0.023 0.000 2.085 78 E HA -0.139 4.390 4.350 0.299 0.000 0.194 78 E C 2.043 178.656 176.600 0.022 0.000 0.994 78 E CA 1.709 58.121 56.400 0.021 0.000 0.801 78 E CB -1.590 28.119 29.700 0.015 0.000 0.743 78 E HN 0.243 nan 8.360 nan 0.000 0.453 79 T N 0.789 115.356 114.554 0.021 0.000 2.857 79 T HA -0.047 4.482 4.350 0.299 0.000 0.266 79 T C 1.476 176.193 174.700 0.029 0.000 1.048 79 T CA 0.997 63.109 62.100 0.020 0.000 1.139 79 T CB -0.242 68.636 68.868 0.016 0.000 0.874 79 T HN 0.064 nan 8.240 nan 0.000 0.455 80 N N 1.264 119.986 118.700 0.037 0.000 2.149 80 N HA -0.096 4.823 4.740 0.299 0.000 0.188 80 N C 1.799 177.332 175.510 0.038 0.000 1.019 80 N CA 0.984 54.061 53.050 0.046 0.000 0.857 80 N CB -0.277 38.242 38.487 0.055 0.000 0.997 80 N HN 0.559 nan 8.380 nan 0.000 0.426 81 E N 0.927 121.150 120.200 0.038 0.000 2.058 81 E HA -0.180 4.349 4.350 0.299 0.000 0.194 81 E C 1.436 178.057 176.600 0.034 0.000 0.997 81 E CA 1.158 57.584 56.400 0.042 0.000 0.801 81 E CB 0.099 29.824 29.700 0.041 0.000 0.746 81 E HN 0.309 nan 8.360 nan 0.000 0.450 82 K N 0.183 120.599 120.400 0.027 0.000 2.057 82 K HA -0.120 4.380 4.320 0.299 0.000 0.207 82 K C 2.260 178.868 176.600 0.013 0.000 1.049 82 K CA 1.380 57.680 56.287 0.021 0.000 0.931 82 K CB -0.144 32.366 32.500 0.017 0.000 0.714 82 K HN 0.235 nan 8.250 nan 0.000 0.440 83 I N 0.812 121.391 120.570 0.015 0.000 2.179 83 I HA -0.357 3.992 4.170 0.299 0.000 0.242 83 I C 2.420 178.517 176.117 -0.034 0.000 1.088 83 I CA 0.998 62.312 61.300 0.023 0.000 1.357 83 I CB -0.374 37.663 38.000 0.060 0.000 1.051 83 I HN 0.261 nan 8.210 nan 0.000 0.409 84 C N 0.120 119.366 119.300 -0.090 0.000 2.429 84 C HA -0.140 4.499 4.460 0.299 0.000 0.277 84 C C 2.956 177.765 174.990 -0.302 0.000 1.262 84 C CA 0.737 59.563 59.018 -0.319 0.000 1.733 84 C CB -1.163 26.489 27.740 -0.148 0.000 2.010 84 C HN 0.444 nan 8.230 nan 0.000 0.483 85 R N 1.020 121.498 120.500 -0.036 0.000 2.081 85 R HA -0.118 4.402 4.340 0.299 0.000 0.235 85 R C 2.247 178.569 176.300 0.038 0.000 1.131 85 R CA 1.725 57.863 56.100 0.063 0.000 0.960 85 R CB -0.383 29.959 30.300 0.070 0.000 0.856 85 R HN 0.490 nan 8.270 nan 0.000 0.436 86 A N -0.339 122.487 122.820 0.009 0.000 1.933 86 A HA -0.115 4.384 4.320 0.299 0.000 0.218 86 A C 2.116 179.722 177.584 0.035 0.000 1.175 86 A CA 1.922 53.978 52.037 0.031 0.000 0.628 86 A CB -0.692 18.327 19.000 0.032 0.000 0.814 86 A HN 0.429 nan 8.150 nan 0.000 0.444 87 T N -0.422 114.111 114.554 -0.035 0.000 2.777 87 T HA -0.064 4.465 4.350 0.299 0.000 0.266 87 T C 1.442 176.111 174.700 -0.052 0.000 1.040 87 T CA 1.495 63.561 62.100 -0.057 0.000 1.141 87 T CB -0.386 68.338 68.868 -0.241 0.000 0.868 87 T HN 0.403 nan 8.240 nan 0.000 0.444 88 F N 1.590 121.564 119.950 0.040 0.000 2.325 88 F HA 0.182 4.888 4.527 0.298 0.000 0.299 88 F C 2.199 178.013 175.800 0.024 0.000 1.090 88 F CA 0.120 58.129 58.000 0.016 0.000 1.392 88 F CB -0.557 38.450 39.000 0.012 0.000 1.053 88 F HN 0.086 nan 8.300 nan 0.000 0.521 89 K N 0.056 120.570 120.400 0.190 0.000 2.147 89 K HA -0.048 4.451 4.320 0.299 0.000 0.205 89 K C 2.099 178.760 176.600 0.101 0.000 1.049 89 K CA 1.048 57.409 56.287 0.123 0.000 0.936 89 K CB -0.331 32.222 32.500 0.089 0.000 0.722 89 K HN 0.192 nan 8.250 nan 0.000 0.446 90 A N 0.222 123.103 122.820 0.102 0.000 2.206 90 A HA 0.116 4.616 4.320 0.299 0.000 0.211 90 A C 1.412 179.047 177.584 0.085 0.000 1.158 90 A CA 1.083 53.172 52.037 0.087 0.000 0.761 90 A CB -0.246 18.810 19.000 0.092 0.000 0.801 90 A HN 0.431 nan 8.150 nan 0.000 0.473 91 G N -2.431 106.432 108.800 0.106 0.000 2.163 91 G HA2 0.157 4.296 3.960 0.299 0.000 0.213 91 G HA3 0.157 4.296 3.960 0.299 0.000 0.213 91 G C 0.377 175.334 174.900 0.094 0.000 0.991 91 G CA 0.107 45.262 45.100 0.091 0.000 0.653 91 G HN 1.512 nan 8.290 nan 0.000 0.518 92 A N 0.257 123.151 122.820 0.124 0.000 2.462 92 A HA 0.537 5.036 4.320 0.299 0.000 0.243 92 A C 1.142 178.828 177.584 0.170 0.000 1.076 92 A CA 0.828 52.927 52.037 0.103 0.000 0.773 92 A CB 0.311 19.327 19.000 0.028 0.000 1.010 92 A HN 0.218 nan 8.150 nan 0.000 0.493 93 D N 0.531 120.980 120.400 0.082 0.000 2.271 93 D HA 0.287 5.107 4.640 0.299 0.000 0.206 93 D C 0.680 177.022 176.300 0.069 0.000 0.967 93 D CA 1.641 55.664 54.000 0.037 0.000 0.867 93 D CB 0.358 41.170 40.800 0.020 0.000 0.960 93 D HN 0.704 nan 8.370 nan 0.000 0.509 94 A N 0.162 123.082 122.820 0.167 0.000 2.609 94 A HA 0.685 5.185 4.320 0.299 0.000 0.291 94 A C -1.592 176.120 177.584 0.214 0.000 1.096 94 A CA -0.586 51.612 52.037 0.269 0.000 0.684 94 A CB 1.879 21.078 19.000 0.332 0.000 1.282 94 A HN 0.066 nan 8.150 nan 0.000 0.412 95 I N 0.412 121.124 120.570 0.238 0.000 2.686 95 I HA 0.580 4.929 4.170 0.299 0.000 0.295 95 I C -1.507 174.642 176.117 0.053 0.000 1.114 95 I CA -1.095 60.194 61.300 -0.020 0.000 1.038 95 I CB 1.690 39.606 38.000 -0.140 0.000 1.238 95 I HN 0.619 nan 8.210 nan 0.000 0.420 96 I N 7.102 127.634 120.570 -0.064 0.000 2.331 96 I HA 0.398 4.748 4.170 0.299 0.000 0.292 96 I C -0.760 175.358 176.117 0.003 0.000 0.998 96 I CA -0.681 60.619 61.300 -0.000 0.000 1.267 96 I CB 1.579 39.527 38.000 -0.086 0.000 1.386 96 I HN 0.179 nan 8.210 nan 0.000 0.476 97 V N 5.388 125.325 119.914 0.038 0.000 2.604 97 V HA 0.329 4.628 4.120 0.299 0.000 0.305 97 V C -0.002 176.131 176.094 0.066 0.000 1.043 97 V CA -0.847 61.490 62.300 0.062 0.000 0.888 97 V CB 1.784 33.656 31.823 0.082 0.000 0.995 97 V HN 0.562 nan 8.190 nan 0.000 0.429 98 H N 2.366 121.504 119.070 0.113 0.000 2.732 98 H HA 0.218 4.956 4.556 0.303 0.000 0.351 98 H C 1.045 176.458 175.328 0.142 0.000 1.090 98 H CA 0.919 57.048 56.048 0.136 0.000 1.431 98 H CB 1.910 31.760 29.762 0.146 0.000 1.447 98 H HN 0.847 nan 8.280 nan 0.000 0.582 99 G N 2.697 111.698 108.800 0.336 0.000 2.719 99 G HA2 -0.163 3.977 3.960 0.299 0.000 0.211 99 G HA3 -0.163 3.977 3.960 0.299 0.000 0.211 99 G C 1.416 176.455 174.900 0.232 0.000 1.140 99 G CA -0.222 45.019 45.100 0.235 0.000 0.790 99 G HN 0.531 nan 8.290 nan 0.000 0.529 100 F N 2.444 122.473 119.950 0.131 0.000 2.154 100 F HA -0.006 4.616 4.527 0.159 0.000 0.301 100 F C -0.016 175.801 175.800 0.028 0.000 1.087 100 F CA 1.075 59.110 58.000 0.058 0.000 1.274 100 F CB -0.550 38.451 39.000 0.001 0.000 1.009 100 F HN 0.125 nan 8.300 nan 0.000 0.485 101 P HA 0.163 nan 4.420 nan 0.000 0.239 101 P C -0.055 177.250 177.300 0.008 0.000 1.184 101 P CA 1.199 64.342 63.100 0.072 0.000 0.760 101 P CB -0.213 31.548 31.700 0.101 0.000 0.884 102 G N -1.365 107.433 108.800 -0.004 0.000 2.555 102 G HA2 0.065 4.204 3.960 0.299 0.000 0.686 102 G HA3 0.065 4.204 3.960 0.299 0.000 0.686 102 G C 0.732 175.641 174.900 0.015 0.000 1.275 102 G CA -0.484 44.605 45.100 -0.017 0.000 0.871 102 G HN 0.088 nan 8.290 nan 0.000 0.603 103 A N -0.162 122.663 122.820 0.008 0.000 1.902 103 A HA 0.049 4.548 4.320 0.299 0.000 0.217 103 A C 2.194 179.791 177.584 0.022 0.000 1.181 103 A CA 2.685 54.733 52.037 0.018 0.000 0.623 103 A CB -0.629 18.379 19.000 0.012 0.000 0.818 103 A HN 1.481 nan 8.150 nan 0.000 0.443 104 D N -0.150 120.260 120.400 0.016 0.000 2.144 104 D HA -0.101 4.718 4.640 0.299 0.000 0.199 104 D C 1.797 178.114 176.300 0.028 0.000 0.984 104 D CA 1.677 55.688 54.000 0.019 0.000 0.834 104 D CB -0.940 39.868 40.800 0.013 0.000 0.955 104 D HN 0.301 nan 8.370 nan 0.000 0.465 105 S N -0.401 115.320 115.700 0.034 0.000 2.402 105 S HA -0.046 4.604 4.470 0.299 0.000 0.229 105 S C 2.177 176.811 174.600 0.056 0.000 1.021 105 S CA 0.677 58.906 58.200 0.047 0.000 0.974 105 S CB -0.122 63.112 63.200 0.057 0.000 0.800 105 S HN 0.201 nan 8.310 nan 0.000 0.484 106 V N 1.777 121.723 119.914 0.054 0.000 2.379 106 V HA -0.068 4.231 4.120 0.299 0.000 0.245 106 V C 2.470 178.590 176.094 0.042 0.000 1.044 106 V CA 1.561 63.893 62.300 0.053 0.000 1.036 106 V CB -0.558 31.294 31.823 0.048 0.000 0.664 106 V HN 0.272 nan 8.190 nan 0.000 0.453 107 R N 1.522 122.043 120.500 0.035 0.000 2.105 107 R HA -0.123 4.396 4.340 0.299 0.000 0.239 107 R C 2.116 178.439 176.300 0.038 0.000 1.135 107 R CA 1.960 58.078 56.100 0.030 0.000 0.967 107 R CB -1.042 29.273 30.300 0.024 0.000 0.861 107 R HN 0.434 nan 8.270 nan 0.000 0.442 108 A N -0.366 122.479 122.820 0.042 0.000 1.908 108 A HA -0.198 4.301 4.320 0.299 0.000 0.218 108 A C 2.529 180.151 177.584 0.064 0.000 1.181 108 A CA 1.760 53.826 52.037 0.047 0.000 0.627 108 A CB -1.074 17.953 19.000 0.044 0.000 0.818 108 A HN 0.564 nan 8.150 nan 0.000 0.445 109 C N -0.971 118.371 119.300 0.070 0.000 2.466 109 C HA 0.040 4.680 4.460 0.299 0.000 0.278 109 C C 2.599 177.658 174.990 0.116 0.000 1.288 109 C CA 0.770 59.847 59.018 0.097 0.000 1.722 109 C CB -1.495 26.298 27.740 0.088 0.000 2.017 109 C HN 0.625 nan 8.230 nan 0.000 0.488 110 L N 1.424 122.689 121.223 0.070 0.000 2.079 110 L HA -0.167 4.353 4.340 0.299 0.000 0.210 110 L C 2.389 179.286 176.870 0.046 0.000 1.081 110 L CA 1.335 56.203 54.840 0.046 0.000 0.752 110 L CB -0.741 41.328 42.059 0.017 0.000 0.896 110 L HN 0.437 nan 8.230 nan 0.000 0.433 111 N N -0.155 118.575 118.700 0.051 0.000 2.084 111 N HA -0.150 4.769 4.740 0.299 0.000 0.190 111 N C 1.884 177.432 175.510 0.062 0.000 1.030 111 N CA 1.414 54.490 53.050 0.044 0.000 0.849 111 N CB -0.549 37.963 38.487 0.042 0.000 1.012 111 N HN 0.129 nan 8.380 nan 0.000 0.423 112 V N 1.720 121.700 119.914 0.109 0.000 2.407 112 V HA -0.159 4.140 4.120 0.299 0.000 0.248 112 V C 2.467 178.659 176.094 0.163 0.000 1.055 112 V CA 1.660 64.059 62.300 0.164 0.000 1.049 112 V CB -1.008 30.956 31.823 0.235 0.000 0.662 112 V HN 0.286 nan 8.190 nan 0.000 0.455 113 A N -0.198 122.724 122.820 0.169 0.000 1.902 113 A HA -0.293 4.207 4.320 0.299 0.000 0.217 113 A C 2.308 179.803 177.584 -0.149 0.000 1.181 113 A CA 2.094 54.085 52.037 -0.078 0.000 0.623 113 A CB -0.522 18.485 19.000 0.011 0.000 0.818 113 A HN 0.628 nan 8.150 nan 0.000 0.443 114 E N -0.420 119.745 120.200 -0.058 0.000 2.077 114 E HA -0.243 4.287 4.350 0.299 0.000 0.193 114 E C 2.025 178.590 176.600 -0.059 0.000 0.989 114 E CA 1.282 57.645 56.400 -0.061 0.000 0.800 114 E CB -0.170 29.512 29.700 -0.030 0.000 0.746 114 E HN 0.752 nan 8.360 nan 0.000 0.452 115 E N -0.292 119.890 120.200 -0.031 0.000 2.153 115 E HA -0.164 4.365 4.350 0.299 0.000 0.194 115 E C 1.568 178.145 176.600 -0.039 0.000 0.988 115 E CA 1.126 57.516 56.400 -0.018 0.000 0.811 115 E CB 0.076 29.787 29.700 0.018 0.000 0.746 115 E HN 0.350 nan 8.360 nan 0.000 0.466 116 M N -0.898 118.651 119.600 -0.085 0.000 2.356 116 M HA 0.221 4.880 4.480 0.299 0.000 0.262 116 M C 0.704 176.884 176.300 -0.199 0.000 1.097 116 M CA 0.458 55.686 55.300 -0.121 0.000 0.991 116 M CB 1.433 33.974 32.600 -0.099 0.000 1.450 116 M HN 0.183 nan 8.290 nan 0.000 0.495 117 G N 2.436 111.119 108.800 -0.195 0.000 2.298 117 G HA2 -0.199 3.941 3.960 0.299 0.000 0.287 117 G HA3 -0.199 3.941 3.960 0.299 0.000 0.287 117 G C -0.302 174.436 174.900 -0.269 0.000 1.075 117 G CA -0.093 44.896 45.100 -0.185 0.000 0.960 117 G HN 0.354 nan 8.290 nan 0.000 0.502 118 R N -0.821 119.439 120.500 -0.400 0.000 2.950 118 R HA 0.781 5.300 4.340 0.299 0.000 0.253 118 R C -0.315 175.816 176.300 -0.281 0.000 1.168 118 R CA -0.935 54.878 56.100 -0.480 0.000 1.014 118 R CB 0.785 30.352 30.300 -1.220 0.000 1.228 118 R HN 0.267 nan 8.270 nan 0.000 0.487 119 E N 0.523 120.635 120.200 -0.145 0.000 2.256 119 E HA 0.453 4.982 4.350 0.299 0.000 0.267 119 E C -0.813 175.837 176.600 0.084 0.000 0.892 119 E CA -0.964 55.404 56.400 -0.053 0.000 0.775 119 E CB 2.746 32.415 29.700 -0.052 0.000 1.207 119 E HN 0.125 nan 8.360 nan 0.000 0.420 120 V N 2.795 122.709 119.914 -0.000 0.000 2.459 120 V HA 0.388 4.687 4.120 0.299 0.000 0.295 120 V C -0.680 175.362 176.094 -0.086 0.000 1.029 120 V CA -0.588 61.749 62.300 0.061 0.000 0.874 120 V CB 0.741 32.580 31.823 0.027 0.000 0.985 120 V HN 0.489 nan 8.190 nan 0.000 0.438 121 F N 4.731 124.656 119.950 -0.041 0.000 2.411 121 F HA 0.539 5.244 4.527 0.296 0.000 0.352 121 F C -0.110 175.634 175.800 -0.094 0.000 1.123 121 F CA -0.548 57.410 58.000 -0.069 0.000 1.044 121 F CB 1.745 40.735 39.000 -0.016 0.000 1.135 121 F HN 0.308 nan 8.300 nan 0.000 0.461 122 L N 5.935 127.114 121.223 -0.074 0.000 2.260 122 L HA 0.449 4.968 4.340 0.299 0.000 0.289 122 L C -0.948 175.984 176.870 0.103 0.000 1.057 122 L CA -0.646 54.178 54.840 -0.027 0.000 0.811 122 L CB 0.734 42.703 42.059 -0.151 0.000 1.184 122 L HN 0.513 nan 8.230 nan 0.000 0.429 123 L N 5.656 126.935 121.223 0.094 0.000 2.315 123 L HA 0.382 4.901 4.340 0.299 0.000 0.283 123 L C 1.000 177.974 176.870 0.175 0.000 1.089 123 L CA 0.768 55.663 54.840 0.091 0.000 0.833 123 L CB 0.733 42.740 42.059 -0.086 0.000 1.170 123 L HN 0.936 nan 8.230 nan 0.000 0.442 124 T N 1.114 115.786 114.554 0.197 0.000 3.440 124 T HA 0.174 4.703 4.350 0.299 0.000 0.209 124 T C 0.488 175.303 174.700 0.191 0.000 0.906 124 T CA -0.042 62.183 62.100 0.208 0.000 1.757 124 T CB -0.335 68.644 68.868 0.186 0.000 1.568 124 T HN 0.574 nan 8.240 nan 0.000 0.454 125 E N 0.389 120.673 120.200 0.140 0.000 2.231 125 E HA 0.463 4.992 4.350 0.299 0.000 0.277 125 E C -0.725 175.944 176.600 0.115 0.000 0.999 125 E CA -0.511 55.958 56.400 0.115 0.000 0.827 125 E CB 1.027 30.767 29.700 0.066 0.000 1.101 125 E HN 0.411 nan 8.360 nan 0.000 0.393 126 M N 1.668 121.346 119.600 0.130 0.000 2.368 126 M HA 0.113 4.772 4.480 0.299 0.000 0.311 126 M C 1.270 177.647 176.300 0.128 0.000 1.168 126 M CA -0.262 55.145 55.300 0.178 0.000 1.044 126 M CB 1.523 34.331 32.600 0.347 0.000 1.506 126 M HN 0.650 nan 8.290 nan 0.000 0.475 127 S N -1.021 114.786 115.700 0.178 0.000 2.501 127 S HA -0.005 4.644 4.470 0.299 0.000 0.220 127 S C 0.615 175.283 174.600 0.113 0.000 0.997 127 S CA -0.056 58.212 58.200 0.113 0.000 0.919 127 S CB -0.464 62.793 63.200 0.094 0.000 0.778 127 S HN 0.768 nan 8.310 nan 0.000 0.523 128 H N 0.968 120.047 119.070 0.016 0.000 2.546 128 H HA 0.423 5.159 4.556 0.300 0.000 0.365 128 H C -2.346 172.981 175.328 -0.002 0.000 1.220 128 H CA -1.913 54.140 56.048 0.008 0.000 1.386 128 H CB -0.406 29.364 29.762 0.015 0.000 1.510 128 H HN -0.084 nan 8.280 nan 0.000 0.591 129 P HA -0.113 nan 4.420 nan 0.000 0.216 129 P C 1.725 178.872 177.300 -0.256 0.000 1.153 129 P CA 2.384 65.401 63.100 -0.138 0.000 0.858 129 P CB -0.378 31.296 31.700 -0.043 0.000 0.789 130 G N -0.132 108.496 108.800 -0.286 0.000 2.501 130 G HA2 -0.233 3.906 3.960 0.299 0.000 0.220 130 G HA3 -0.233 3.906 3.960 0.299 0.000 0.220 130 G C 1.571 176.233 174.900 -0.397 0.000 1.114 130 G CA 0.735 45.690 45.100 -0.241 0.000 0.757 130 G HN 0.346 nan 8.290 nan 0.000 0.559 131 A N 0.851 123.219 122.820 -0.753 0.000 2.070 131 A HA -0.021 4.479 4.320 0.299 0.000 0.220 131 A C 2.098 179.548 177.584 -0.224 0.000 1.159 131 A CA 1.655 53.443 52.037 -0.415 0.000 0.656 131 A CB -0.266 18.519 19.000 -0.360 0.000 0.800 131 A HN 0.499 nan 8.150 nan 0.000 0.453 132 E N -0.645 119.416 120.200 -0.231 0.000 2.268 132 E HA -0.120 4.409 4.350 0.299 0.000 0.195 132 E C 1.899 178.366 176.600 -0.221 0.000 0.995 132 E CA 0.941 57.237 56.400 -0.173 0.000 0.836 132 E CB -0.246 29.364 29.700 -0.150 0.000 0.763 132 E HN 0.696 nan 8.360 nan 0.000 0.491 133 M N -0.574 118.824 119.600 -0.337 0.000 2.077 133 M HA -0.114 4.545 4.480 0.299 0.000 0.261 133 M C 1.200 177.025 176.300 -0.792 0.000 1.070 133 M CA 1.768 56.679 55.300 -0.649 0.000 1.125 133 M CB 0.027 32.087 32.600 -0.899 0.000 1.339 133 M HN 0.122 nan 8.290 nan 0.000 0.409 134 F N -1.905 118.011 119.950 -0.057 0.000 2.658 134 F HA 0.256 4.867 4.527 0.140 0.000 0.293 134 F C 1.801 177.618 175.800 0.028 0.000 0.986 134 F CA -0.313 57.680 58.000 -0.012 0.000 1.182 134 F CB -0.340 38.605 39.000 -0.092 0.000 0.965 134 F HN -0.112 nan 8.300 nan 0.000 0.659 135 I N 0.482 121.090 120.570 0.062 0.000 2.179 135 I HA -0.293 4.056 4.170 0.299 0.000 0.242 135 I C 2.584 178.790 176.117 0.149 0.000 1.088 135 I CA 1.620 62.973 61.300 0.088 0.000 1.357 135 I CB -0.444 37.559 38.000 0.005 0.000 1.051 135 I HN 0.237 nan 8.210 nan 0.000 0.409 136 Q N 1.056 120.890 119.800 0.058 0.000 2.077 136 Q HA -0.219 4.300 4.340 0.299 0.000 0.206 136 Q C 2.174 178.214 176.000 0.068 0.000 0.989 136 Q CA 2.121 57.949 55.803 0.041 0.000 0.853 136 Q CB -0.368 28.361 28.738 -0.015 0.000 0.907 136 Q HN 0.580 nan 8.270 nan 0.000 0.418 137 G N -0.660 108.191 108.800 0.085 0.000 2.509 137 G HA2 -0.096 4.043 3.960 0.299 0.000 0.218 137 G HA3 -0.096 4.043 3.960 0.299 0.000 0.218 137 G C 1.109 176.078 174.900 0.114 0.000 1.124 137 G CA 0.713 45.865 45.100 0.088 0.000 0.776 137 G HN 0.467 nan 8.290 nan 0.000 0.547 138 A N -0.029 122.898 122.820 0.179 0.000 2.288 138 A HA 0.706 5.205 4.320 0.299 0.000 0.216 138 A C 2.456 180.126 177.584 0.144 0.000 1.199 138 A CA 1.192 53.327 52.037 0.164 0.000 0.891 138 A CB -0.097 19.046 19.000 0.240 0.000 0.923 138 A HN 0.475 nan 8.150 nan 0.000 0.500 139 A N 1.054 123.962 122.820 0.145 0.000 1.892 139 A HA -0.253 4.247 4.320 0.299 0.000 0.218 139 A C 1.690 179.320 177.584 0.077 0.000 1.188 139 A CA 2.250 54.360 52.037 0.121 0.000 0.631 139 A CB -0.630 18.426 19.000 0.092 0.000 0.822 139 A HN 0.408 nan 8.150 nan 0.000 0.447 140 D N -0.982 119.445 120.400 0.045 0.000 2.117 140 D HA -0.138 4.681 4.640 0.299 0.000 0.197 140 D C 1.937 178.252 176.300 0.026 0.000 0.987 140 D CA 1.501 55.512 54.000 0.018 0.000 0.829 140 D CB -0.307 40.495 40.800 0.004 0.000 0.961 140 D HN 0.724 nan 8.370 nan 0.000 0.460 141 E N -0.047 120.173 120.200 0.035 0.000 2.106 141 E HA -0.114 4.416 4.350 0.299 0.000 0.192 141 E C 2.131 178.758 176.600 0.045 0.000 0.984 141 E CA 0.477 56.894 56.400 0.029 0.000 0.806 141 E CB -0.019 29.691 29.700 0.016 0.000 0.750 141 E HN 0.265 nan 8.360 nan 0.000 0.458 142 I N 0.754 121.367 120.570 0.072 0.000 2.286 142 I HA -0.243 4.106 4.170 0.299 0.000 0.248 142 I C 2.523 178.718 176.117 0.131 0.000 1.115 142 I CA 0.929 62.292 61.300 0.105 0.000 1.392 142 I CB -0.303 37.792 38.000 0.158 0.000 1.065 142 I HN 0.171 nan 8.210 nan 0.000 0.418 143 A N 0.899 123.785 122.820 0.109 0.000 1.902 143 A HA -0.180 4.319 4.320 0.299 0.000 0.217 143 A C 2.392 180.019 177.584 0.072 0.000 1.181 143 A CA 1.316 53.407 52.037 0.092 0.000 0.623 143 A CB -0.514 18.468 19.000 -0.030 0.000 0.818 143 A HN 0.303 nan 8.150 nan 0.000 0.443 144 R N -1.197 119.328 120.500 0.041 0.000 2.120 144 R HA -0.089 4.430 4.340 0.299 0.000 0.234 144 R C 2.296 178.632 176.300 0.059 0.000 1.123 144 R CA 1.486 57.606 56.100 0.033 0.000 0.975 144 R CB -0.430 29.880 30.300 0.017 0.000 0.866 144 R HN 0.715 nan 8.270 nan 0.000 0.446 145 M N 0.222 119.864 119.600 0.070 0.000 2.117 145 M HA -0.089 4.570 4.480 0.299 0.000 0.262 145 M C 2.042 178.400 176.300 0.097 0.000 1.065 145 M CA 2.090 57.430 55.300 0.067 0.000 1.114 145 M CB -0.316 32.319 32.600 0.058 0.000 1.361 145 M HN 0.210 nan 8.290 nan 0.000 0.408 146 G N -0.200 108.699 108.800 0.164 0.000 2.418 146 G HA2 -0.173 3.966 3.960 0.299 0.000 0.217 146 G HA3 -0.173 3.966 3.960 0.299 0.000 0.217 146 G C 1.327 176.352 174.900 0.209 0.000 1.158 146 G CA 1.079 46.307 45.100 0.213 0.000 0.771 146 G HN 0.406 nan 8.290 nan 0.000 0.545 147 V N 1.452 121.486 119.914 0.201 0.000 2.295 147 V HA -0.165 4.135 4.120 0.299 0.000 0.246 147 V C 2.555 178.698 176.094 0.082 0.000 1.049 147 V CA 2.162 64.543 62.300 0.135 0.000 1.024 147 V CB -0.417 31.446 31.823 0.067 0.000 0.648 147 V HN 0.288 nan 8.190 nan 0.000 0.447 148 D N 0.085 120.523 120.400 0.063 0.000 2.178 148 D HA -0.110 4.710 4.640 0.299 0.000 0.201 148 D C 1.945 178.267 176.300 0.037 0.000 0.980 148 D CA 1.178 55.203 54.000 0.041 0.000 0.842 148 D CB -0.118 40.701 40.800 0.033 0.000 0.948 148 D HN 0.365 nan 8.370 nan 0.000 0.472 149 L N -0.571 120.679 121.223 0.044 0.000 2.554 149 L HA 0.130 4.649 4.340 0.299 0.000 0.226 149 L C 1.445 178.327 176.870 0.021 0.000 1.137 149 L CA 0.428 55.286 54.840 0.029 0.000 0.863 149 L CB -0.035 42.040 42.059 0.027 0.000 0.985 149 L HN 0.112 nan 8.230 nan 0.000 0.451 150 G N 0.087 108.908 108.800 0.035 0.000 2.136 150 G HA2 -0.240 3.899 3.960 0.299 0.000 0.242 150 G HA3 -0.240 3.899 3.960 0.299 0.000 0.242 150 G C 0.229 175.132 174.900 0.004 0.000 0.989 150 G CA 0.003 45.117 45.100 0.024 0.000 0.682 150 G HN 0.085 nan 8.290 nan 0.000 0.522 151 V N 0.201 120.114 119.914 -0.002 0.000 2.655 151 V HA 0.269 4.569 4.120 0.299 0.000 0.300 151 V C 1.388 177.432 176.094 -0.084 0.000 1.044 151 V CA 1.229 63.451 62.300 -0.130 0.000 1.095 151 V CB 1.432 33.087 31.823 -0.279 0.000 0.952 151 V HN 0.424 nan 8.190 nan 0.000 0.485 152 K N 2.392 122.690 120.400 -0.170 0.000 2.402 152 K HA 0.277 4.776 4.320 0.299 0.000 0.203 152 K C -0.056 176.499 176.600 -0.075 0.000 1.077 152 K CA -0.094 56.179 56.287 -0.024 0.000 1.051 152 K CB 0.484 32.961 32.500 -0.038 0.000 0.907 152 K HN 0.587 nan 8.250 nan 0.000 0.554 153 N N 0.625 119.057 118.700 -0.447 0.000 2.314 153 N HA 0.306 5.225 4.740 0.299 0.000 0.294 153 N C -1.336 173.818 175.510 -0.593 0.000 1.029 153 N CA -0.320 52.404 53.050 -0.543 0.000 0.845 153 N CB 1.483 39.135 38.487 -1.391 0.000 1.321 153 N HN -0.072 nan 8.380 nan 0.000 0.481 154 Y N -0.455 119.857 120.300 0.021 0.000 2.605 154 Y HA 0.565 5.291 4.550 0.295 0.000 0.343 154 Y C -0.161 175.865 175.900 0.210 0.000 1.036 154 Y CA -1.012 57.159 58.100 0.118 0.000 1.065 154 Y CB 1.885 40.380 38.460 0.058 0.000 1.288 154 Y HN 0.068 nan 8.280 nan 0.000 0.481 155 V N 1.261 121.368 119.914 0.322 0.000 2.531 155 V HA 0.884 5.184 4.120 0.299 0.000 0.301 155 V C -0.156 176.029 176.094 0.153 0.000 1.034 155 V CA -0.590 61.830 62.300 0.200 0.000 0.865 155 V CB 1.415 33.319 31.823 0.135 0.000 0.995 155 V HN 0.931 nan 8.190 nan 0.000 0.424 156 G N 4.055 112.918 108.800 0.105 0.000 2.642 156 G HA2 0.777 4.916 3.960 0.299 0.000 0.293 156 G HA3 0.777 4.916 3.960 0.299 0.000 0.293 156 G C -3.239 171.696 174.900 0.057 0.000 1.341 156 G CA -1.631 43.515 45.100 0.076 0.000 0.916 156 G HN 0.490 nan 8.290 nan 0.000 0.474 157 P HA 0.130 nan 4.420 nan 0.000 0.282 157 P C 0.704 178.027 177.300 0.038 0.000 1.274 157 P CA 0.045 63.170 63.100 0.042 0.000 0.770 157 P CB 1.993 33.714 31.700 0.035 0.000 0.867 158 S N 3.092 118.817 115.700 0.041 0.000 2.428 158 S HA -0.098 4.552 4.470 0.299 0.000 0.230 158 S C 1.661 176.283 174.600 0.038 0.000 1.014 158 S CA 1.854 60.081 58.200 0.045 0.000 0.957 158 S CB -0.999 62.220 63.200 0.033 0.000 0.784 158 S HN 0.616 nan 8.310 nan 0.000 0.499 159 T N -0.457 114.115 114.554 0.029 0.000 3.051 159 T HA 0.123 4.652 4.350 0.299 0.000 0.269 159 T C 0.797 175.503 174.700 0.011 0.000 1.127 159 T CA 0.330 62.442 62.100 0.019 0.000 1.107 159 T CB -0.288 68.590 68.868 0.018 0.000 0.898 159 T HN 0.351 nan 8.240 nan 0.000 0.517 160 R N 1.003 121.509 120.500 0.009 0.000 2.639 160 R HA 0.273 4.793 4.340 0.299 0.000 0.273 160 R C -2.548 173.742 176.300 -0.016 0.000 1.732 160 R CA -1.759 54.336 56.100 -0.008 0.000 1.586 160 R CB 1.368 31.654 30.300 -0.023 0.000 1.263 160 R HN 0.145 nan 8.270 nan 0.000 0.615 161 P HA -0.281 nan 4.420 nan 0.000 0.216 161 P C 1.346 178.551 177.300 -0.158 0.000 1.150 161 P CA 1.272 64.394 63.100 0.036 0.000 0.843 161 P CB 0.316 32.109 31.700 0.156 0.000 0.787 162 E N -0.164 119.964 120.200 -0.120 0.000 2.150 162 E HA -0.188 4.341 4.350 0.299 0.000 0.193 162 E C 1.760 178.238 176.600 -0.205 0.000 0.985 162 E CA 1.189 57.484 56.400 -0.176 0.000 0.814 162 E CB -0.621 29.024 29.700 -0.091 0.000 0.752 162 E HN 0.159 nan 8.360 nan 0.000 0.466 163 R N 0.349 120.764 120.500 -0.142 0.000 2.093 163 R HA 0.044 4.563 4.340 0.299 0.000 0.224 163 R C 2.492 178.702 176.300 -0.151 0.000 1.101 163 R CA 0.618 56.648 56.100 -0.117 0.000 0.979 163 R CB -1.003 29.259 30.300 -0.063 0.000 0.877 163 R HN 0.247 nan 8.270 nan 0.000 0.441 164 L N 0.906 122.028 121.223 -0.168 0.000 2.083 164 L HA -0.073 4.447 4.340 0.299 0.000 0.209 164 L C 2.362 179.030 176.870 -0.338 0.000 1.083 164 L CA 1.729 56.475 54.840 -0.156 0.000 0.752 164 L CB -0.723 41.313 42.059 -0.038 0.000 0.899 164 L HN 0.079 nan 8.230 nan 0.000 0.433 165 S N -0.922 114.340 115.700 -0.730 0.000 2.368 165 S HA -0.229 4.420 4.470 0.299 0.000 0.225 165 S C 2.265 176.625 174.600 -0.401 0.000 1.030 165 S CA 1.259 58.872 58.200 -0.979 0.000 0.999 165 S CB -0.323 62.096 63.200 -1.302 0.000 0.844 165 S HN 0.481 nan 8.310 nan 0.000 0.459 166 R N 1.018 121.346 120.500 -0.287 0.000 2.081 166 R HA 0.027 4.546 4.340 0.299 0.000 0.235 166 R C 2.157 178.373 176.300 -0.141 0.000 1.131 166 R CA 1.607 57.605 56.100 -0.169 0.000 0.960 166 R CB -1.253 28.972 30.300 -0.126 0.000 0.856 166 R HN 0.482 nan 8.270 nan 0.000 0.436 167 L N 0.624 121.762 121.223 -0.141 0.000 2.046 167 L HA -0.084 4.435 4.340 0.299 0.000 0.208 167 L C 2.266 179.042 176.870 -0.157 0.000 1.077 167 L CA 2.103 56.864 54.840 -0.131 0.000 0.747 167 L CB -0.754 41.250 42.059 -0.093 0.000 0.896 167 L HN 0.167 nan 8.230 nan 0.000 0.432 168 R N 0.301 120.726 120.500 -0.124 0.000 2.081 168 R HA -0.160 4.359 4.340 0.299 0.000 0.235 168 R C 2.080 178.333 176.300 -0.078 0.000 1.131 168 R CA 2.003 58.057 56.100 -0.077 0.000 0.960 168 R CB -0.594 29.716 30.300 0.017 0.000 0.856 168 R HN 0.613 nan 8.270 nan 0.000 0.436 169 E N -0.143 120.007 120.200 -0.084 0.000 2.077 169 E HA -0.174 4.355 4.350 0.299 0.000 0.193 169 E C 2.060 178.615 176.600 -0.074 0.000 0.989 169 E CA 1.690 58.052 56.400 -0.063 0.000 0.800 169 E CB -0.216 29.444 29.700 -0.066 0.000 0.746 169 E HN 0.392 nan 8.360 nan 0.000 0.452 170 I N 1.473 121.982 120.570 -0.102 0.000 2.202 170 I HA -0.234 4.115 4.170 0.299 0.000 0.242 170 I C 2.643 178.677 176.117 -0.138 0.000 1.091 170 I CA 1.070 62.306 61.300 -0.107 0.000 1.368 170 I CB -0.378 37.553 38.000 -0.115 0.000 1.058 170 I HN 0.186 nan 8.210 nan 0.000 0.410 171 I N -1.051 119.383 120.570 -0.226 0.000 3.059 171 I HA 0.308 4.658 4.170 0.299 0.000 0.270 171 I C 1.065 177.113 176.117 -0.115 0.000 1.238 171 I CA 0.459 61.594 61.300 -0.275 0.000 1.478 171 I CB -0.788 36.832 38.000 -0.633 0.000 1.097 171 I HN 0.258 nan 8.210 nan 0.000 0.455 172 G N 1.603 110.357 108.800 -0.076 0.000 2.746 172 G HA2 -0.197 3.943 3.960 0.299 0.000 0.685 172 G HA3 -0.197 3.943 3.960 0.299 0.000 0.685 172 G C 0.012 174.912 174.900 0.001 0.000 1.350 172 G CA -0.071 45.015 45.100 -0.023 0.000 0.837 172 G HN 0.263 nan 8.290 nan 0.000 0.564 173 Q N -0.260 119.552 119.800 0.020 0.000 2.297 173 Q HA -0.023 4.496 4.340 0.299 0.000 0.204 173 Q C 1.886 177.920 176.000 0.057 0.000 0.962 173 Q CA 1.664 57.490 55.803 0.038 0.000 0.879 173 Q CB -0.003 28.756 28.738 0.036 0.000 0.947 173 Q HN 0.703 nan 8.270 nan 0.000 0.462 174 D N 0.398 120.831 120.400 0.055 0.000 2.234 174 D HA -0.000 4.819 4.640 0.299 0.000 0.205 174 D C 0.329 176.693 176.300 0.107 0.000 0.962 174 D CA 0.286 54.328 54.000 0.070 0.000 0.855 174 D CB 0.293 41.124 40.800 0.051 0.000 0.951 174 D HN 0.006 nan 8.370 nan 0.000 0.500 175 S N 0.277 116.046 115.700 0.115 0.000 2.593 175 S HA 0.168 4.817 4.470 0.299 0.000 0.269 175 S C -0.146 174.601 174.600 0.246 0.000 1.334 175 S CA -0.501 57.812 58.200 0.188 0.000 1.015 175 S CB 0.799 64.117 63.200 0.196 0.000 0.912 175 S HN 0.047 nan 8.310 nan 0.000 0.541 176 F N 2.290 122.303 119.950 0.105 0.000 2.420 176 F HA 0.630 5.336 4.527 0.299 0.000 0.342 176 F C -0.682 175.230 175.800 0.186 0.000 1.113 176 F CA -1.109 56.953 58.000 0.102 0.000 1.059 176 F CB 0.856 39.877 39.000 0.035 0.000 1.128 176 F HN 0.324 nan 8.300 nan 0.000 0.475 177 L N 8.495 129.529 121.223 -0.315 0.000 2.409 177 L HA 0.631 5.151 4.340 0.299 0.000 0.272 177 L C -1.171 175.535 176.870 -0.272 0.000 0.980 177 L CA -0.675 54.091 54.840 -0.123 0.000 0.826 177 L CB 1.456 43.500 42.059 -0.025 0.000 1.268 177 L HN 0.565 nan 8.230 nan 0.000 0.407 178 I N 0.912 121.447 120.570 -0.058 0.000 2.693 178 I HA 0.843 5.192 4.170 0.299 0.000 0.303 178 I C -0.671 175.446 176.117 -0.000 0.000 1.025 178 I CA -0.567 60.693 61.300 -0.068 0.000 1.086 178 I CB 2.195 40.180 38.000 -0.025 0.000 1.268 178 I HN 0.622 nan 8.210 nan 0.000 0.440 179 S N 5.560 121.254 115.700 -0.011 0.000 2.677 179 S HA 0.660 5.309 4.470 0.299 0.000 0.283 179 S C -2.857 171.748 174.600 0.008 0.000 1.159 179 S CA -1.065 57.142 58.200 0.013 0.000 1.001 179 S CB 1.869 65.085 63.200 0.027 0.000 1.032 179 S HN 0.668 nan 8.310 nan 0.000 0.487 180 P HA 0.607 nan 4.420 nan 0.000 0.285 180 P C 0.449 177.762 177.300 0.022 0.000 1.285 180 P CA 0.013 63.120 63.100 0.012 0.000 0.854 180 P CB 1.299 33.005 31.700 0.010 0.000 1.180 181 G N -1.259 107.552 108.800 0.017 0.000 2.148 181 G HA2 -0.139 4.000 3.960 0.299 0.000 0.203 181 G HA3 -0.139 4.000 3.960 0.299 0.000 0.203 181 G C -0.312 174.593 174.900 0.008 0.000 0.993 181 G CA -0.242 44.870 45.100 0.020 0.000 0.661 181 G HN 0.475 nan 8.290 nan 0.000 0.518 182 V N 0.766 120.679 119.914 -0.001 0.000 2.461 182 V HA 0.677 4.976 4.120 0.299 0.000 0.275 182 V C 1.543 177.622 176.094 -0.025 0.000 1.047 182 V CA 1.238 63.531 62.300 -0.010 0.000 0.955 182 V CB 0.551 32.367 31.823 -0.012 0.000 0.988 182 V HN 1.957 nan 8.190 nan 0.000 0.471 183 G N 4.917 113.701 108.800 -0.027 0.000 3.226 183 G HA2 -0.206 3.934 3.960 0.299 0.000 0.270 183 G HA3 -0.206 3.934 3.960 0.299 0.000 0.270 183 G C 1.164 176.041 174.900 -0.039 0.000 1.592 183 G CA 0.351 45.427 45.100 -0.040 0.000 1.055 183 G HN 1.331 nan 8.290 nan 0.000 0.582 184 A N -0.102 122.685 122.820 -0.054 0.000 1.917 184 A HA -0.082 4.417 4.320 0.299 0.000 0.219 184 A C 2.219 179.788 177.584 -0.025 0.000 1.182 184 A CA 2.679 54.686 52.037 -0.049 0.000 0.633 184 A CB -0.612 18.346 19.000 -0.071 0.000 0.819 184 A HN 0.790 nan 8.150 nan 0.000 0.448 185 Q N -2.148 117.644 119.800 -0.014 0.000 2.444 185 Q HA 0.268 4.787 4.340 0.299 0.000 0.206 185 Q C 1.232 177.233 176.000 0.003 0.000 0.948 185 Q CA 0.445 56.250 55.803 0.003 0.000 0.946 185 Q CB 0.178 28.927 28.738 0.018 0.000 1.027 185 Q HN 0.925 nan 8.270 nan 0.000 0.513 186 G N 0.044 108.841 108.800 -0.005 0.000 2.218 186 G HA2 -0.208 3.931 3.960 0.299 0.000 0.216 186 G HA3 -0.208 3.931 3.960 0.299 0.000 0.216 186 G C 0.405 175.304 174.900 -0.001 0.000 0.994 186 G CA -0.473 44.624 45.100 -0.004 0.000 0.637 186 G HN 0.513 nan 8.290 nan 0.000 0.505 187 G N 0.142 108.943 108.800 0.002 0.000 2.491 187 G HA2 0.441 4.580 3.960 0.299 0.000 0.242 187 G HA3 0.441 4.580 3.960 0.299 0.000 0.242 187 G C -0.444 174.456 174.900 0.000 0.000 1.266 187 G CA 0.692 45.796 45.100 0.008 0.000 0.844 187 G HN 0.446 nan 8.290 nan 0.000 0.571 188 D N 1.668 122.070 120.400 0.004 0.000 2.198 188 D HA 0.391 5.211 4.640 0.299 0.000 0.245 188 D C -1.329 174.964 176.300 -0.010 0.000 1.079 188 D CA -1.734 52.263 54.000 -0.006 0.000 0.854 188 D CB 2.113 42.910 40.800 -0.004 0.000 1.148 188 D HN 0.027 nan 8.370 nan 0.000 0.456 189 P HA -0.080 nan 4.420 nan 0.000 0.213 189 P C 1.319 178.599 177.300 -0.033 0.000 1.170 189 P CA 1.367 64.452 63.100 -0.025 0.000 0.902 189 P CB 0.078 31.759 31.700 -0.032 0.000 0.789 190 G N -0.121 108.656 108.800 -0.039 0.000 2.421 190 G HA2 -0.246 3.893 3.960 0.299 0.000 0.216 190 G HA3 -0.246 3.893 3.960 0.299 0.000 0.216 190 G C 1.536 176.390 174.900 -0.077 0.000 1.171 190 G CA 0.674 45.742 45.100 -0.054 0.000 0.775 190 G HN 0.199 nan 8.290 nan 0.000 0.543 191 E N 0.426 120.593 120.200 -0.056 0.000 2.110 191 E HA -0.091 4.438 4.350 0.299 0.000 0.193 191 E C 2.794 179.353 176.600 -0.069 0.000 0.988 191 E CA 1.380 57.742 56.400 -0.062 0.000 0.804 191 E CB -0.709 28.992 29.700 0.002 0.000 0.745 191 E HN 0.354 nan 8.360 nan 0.000 0.458 192 T N 1.730 116.276 114.554 -0.012 0.000 2.788 192 T HA -0.064 4.466 4.350 0.299 0.000 0.268 192 T C 1.939 176.622 174.700 -0.028 0.000 1.044 192 T CA 0.633 62.754 62.100 0.034 0.000 1.139 192 T CB -0.129 68.757 68.868 0.030 0.000 0.867 192 T HN 0.111 nan 8.240 nan 0.000 0.454 193 L N 0.530 121.704 121.223 -0.082 0.000 2.622 193 L HA 0.090 4.609 4.340 0.299 0.000 0.233 193 L C 2.525 179.275 176.870 -0.199 0.000 1.156 193 L CA 0.505 55.284 54.840 -0.102 0.000 0.866 193 L CB -0.362 41.652 42.059 -0.074 0.000 0.980 193 L HN 0.166 nan 8.230 nan 0.000 0.448 194 R N -0.740 119.525 120.500 -0.390 0.000 2.148 194 R HA -0.062 4.458 4.340 0.299 0.000 0.223 194 R C 1.383 177.222 176.300 -0.769 0.000 1.088 194 R CA 1.272 56.960 56.100 -0.687 0.000 0.985 194 R CB 0.046 29.662 30.300 -1.139 0.000 0.880 194 R HN 0.281 nan 8.270 nan 0.000 0.451 195 F N -1.009 118.925 119.950 -0.026 0.000 2.619 195 F HA 0.378 5.087 4.527 0.303 0.000 0.281 195 F C 0.883 176.654 175.800 -0.048 0.000 1.065 195 F CA -0.661 57.319 58.000 -0.032 0.000 1.304 195 F CB -0.205 38.776 39.000 -0.030 0.000 1.059 195 F HN -0.182 nan 8.300 nan 0.000 0.648 196 A N 0.608 123.482 122.820 0.090 0.000 2.304 196 A HA 0.307 4.806 4.320 0.299 0.000 0.301 196 A C 0.823 178.361 177.584 -0.077 0.000 1.132 196 A CA -0.334 51.699 52.037 -0.007 0.000 0.819 196 A CB 0.241 19.236 19.000 -0.007 0.000 1.094 196 A HN 0.227 nan 8.150 nan 0.000 0.492 197 D N 0.386 120.673 120.400 -0.187 0.000 2.183 197 D HA 0.184 5.003 4.640 0.299 0.000 0.203 197 D C 0.686 176.913 176.300 -0.121 0.000 0.969 197 D CA 1.864 55.754 54.000 -0.185 0.000 0.842 197 D CB 0.257 40.802 40.800 -0.425 0.000 0.957 197 D HN 0.674 nan 8.370 nan 0.000 0.484 198 A N 0.461 123.180 122.820 -0.169 0.000 2.572 198 A HA 0.588 5.087 4.320 0.299 0.000 0.295 198 A C -0.761 176.795 177.584 -0.047 0.000 1.072 198 A CA -0.796 51.209 52.037 -0.054 0.000 0.691 198 A CB 1.273 20.288 19.000 0.024 0.000 1.291 198 A HN 0.106 nan 8.150 nan 0.000 0.404 199 I N -0.710 119.849 120.570 -0.017 0.000 2.498 199 I HA 0.719 5.069 4.170 0.299 0.000 0.301 199 I C -0.764 175.348 176.117 -0.009 0.000 0.984 199 I CA -0.773 60.519 61.300 -0.014 0.000 1.204 199 I CB 1.441 39.434 38.000 -0.012 0.000 1.362 199 I HN 0.462 nan 8.210 nan 0.000 0.471 200 I N 5.470 126.033 120.570 -0.012 0.000 2.336 200 I HA 0.454 4.804 4.170 0.299 0.000 0.292 200 I C -0.682 175.432 176.117 -0.004 0.000 0.991 200 I CA -0.812 60.482 61.300 -0.011 0.000 1.227 200 I CB 1.864 39.850 38.000 -0.022 0.000 1.366 200 I HN 0.355 nan 8.210 nan 0.000 0.466 201 V N 5.597 125.513 119.914 0.003 0.000 2.577 201 V HA 0.550 4.849 4.120 0.299 0.000 0.303 201 V C 0.467 176.573 176.094 0.020 0.000 1.042 201 V CA -0.311 61.985 62.300 -0.006 0.000 0.872 201 V CB 1.403 33.214 31.823 -0.020 0.000 0.998 201 V HN 0.965 nan 8.190 nan 0.000 0.423 202 G N 3.125 111.923 108.800 -0.003 0.000 2.583 202 G HA2 0.130 4.269 3.960 0.299 0.000 0.214 202 G HA3 0.130 4.269 3.960 0.299 0.000 0.214 202 G C 1.074 175.714 174.900 -0.433 0.000 2.072 202 G CA -0.134 44.993 45.100 0.045 0.000 0.745 202 G HN 0.540 nan 8.290 nan 0.000 0.762 203 R N 0.571 120.636 120.500 -0.726 0.000 2.119 203 R HA -0.094 4.425 4.340 0.299 0.000 0.246 203 R C 2.829 178.834 176.300 -0.492 0.000 1.146 203 R CA 1.706 57.243 56.100 -0.938 0.000 0.962 203 R CB -0.470 29.538 30.300 -0.487 0.000 0.863 203 R HN 0.301 nan 8.270 nan 0.000 0.442 204 S N 0.228 115.764 115.700 -0.274 0.000 2.440 204 S HA -0.112 4.538 4.470 0.299 0.000 0.240 204 S C 1.754 176.269 174.600 -0.141 0.000 1.014 204 S CA 1.053 59.154 58.200 -0.164 0.000 0.980 204 S CB -0.083 63.052 63.200 -0.109 0.000 0.775 204 S HN 0.262 nan 8.310 nan 0.000 0.499 205 I N -0.418 120.060 120.570 -0.153 0.000 2.900 205 I HA 0.003 4.352 4.170 0.299 0.000 0.251 205 I C 2.059 178.171 176.117 -0.009 0.000 1.102 205 I CA 0.435 61.698 61.300 -0.062 0.000 1.457 205 I CB -0.384 37.613 38.000 -0.005 0.000 1.285 205 I HN 0.351 nan 8.210 nan 0.000 0.459 206 Y N 1.003 121.305 120.300 0.003 0.000 2.574 206 Y HA 0.103 4.832 4.550 0.298 0.000 0.294 206 Y C 1.652 177.559 175.900 0.012 0.000 1.142 206 Y CA 0.857 58.965 58.100 0.012 0.000 1.314 206 Y CB -0.798 37.674 38.460 0.021 0.000 0.991 206 Y HN 0.076 nan 8.280 nan 0.000 0.555 207 L N 0.339 121.512 121.223 -0.084 0.000 2.664 207 L HA 0.470 4.990 4.340 0.299 0.000 0.233 207 L C 1.303 178.162 176.870 -0.018 0.000 1.113 207 L CA -0.149 54.682 54.840 -0.016 0.000 0.896 207 L CB -0.203 41.781 42.059 -0.124 0.000 1.163 207 L HN 0.264 nan 8.230 nan 0.000 0.497 208 A N 0.064 122.865 122.820 -0.031 0.000 2.425 208 A HA 0.021 4.520 4.320 0.299 0.000 0.242 208 A C 0.863 178.451 177.584 0.005 0.000 1.077 208 A CA -0.196 51.828 52.037 -0.022 0.000 0.781 208 A CB 0.244 19.226 19.000 -0.031 0.000 1.020 208 A HN 0.193 nan 8.150 nan 0.000 0.494 209 D N 0.204 120.605 120.400 0.002 0.000 2.149 209 D HA -0.110 4.709 4.640 0.299 0.000 0.198 209 D C 0.148 176.458 176.300 0.016 0.000 0.990 209 D CA 1.464 55.471 54.000 0.011 0.000 0.839 209 D CB 0.147 40.950 40.800 0.006 0.000 0.948 209 D HN 0.522 nan 8.370 nan 0.000 0.460 210 N N -0.193 118.514 118.700 0.011 0.000 2.746 210 N HA 0.134 5.053 4.740 0.299 0.000 0.250 210 N C -2.205 173.315 175.510 0.015 0.000 1.146 210 N CA -1.809 51.251 53.050 0.017 0.000 0.828 210 N CB 1.849 40.344 38.487 0.013 0.000 1.158 210 N HN -0.272 nan 8.380 nan 0.000 0.519 211 P HA -0.141 nan 4.420 nan 0.000 0.216 211 P C 1.040 178.357 177.300 0.028 0.000 1.154 211 P CA 1.523 64.642 63.100 0.032 0.000 0.865 211 P CB 0.379 32.115 31.700 0.060 0.000 0.789 212 A N -0.143 122.716 122.820 0.066 0.000 1.877 212 A HA -0.153 4.346 4.320 0.299 0.000 0.216 212 A C 2.339 179.926 177.584 0.006 0.000 1.186 212 A CA 2.277 54.394 52.037 0.134 0.000 0.620 212 A CB -1.640 17.474 19.000 0.191 0.000 0.822 212 A HN 0.207 nan 8.150 nan 0.000 0.443 213 A N -0.374 122.445 122.820 -0.003 0.000 1.969 213 A HA 0.208 4.707 4.320 0.299 0.000 0.218 213 A C 2.460 179.984 177.584 -0.100 0.000 1.169 213 A CA 1.936 53.945 52.037 -0.046 0.000 0.635 213 A CB -0.883 18.107 19.000 -0.016 0.000 0.810 213 A HN 1.013 nan 8.150 nan 0.000 0.445 214 A N -0.025 122.745 122.820 -0.084 0.000 1.873 214 A HA 0.179 4.679 4.320 0.299 0.000 0.215 214 A C 2.513 180.007 177.584 -0.150 0.000 1.186 214 A CA 2.027 54.008 52.037 -0.094 0.000 0.616 214 A CB -1.030 17.931 19.000 -0.066 0.000 0.823 214 A HN 1.012 nan 8.150 nan 0.000 0.442 215 A N -0.166 122.533 122.820 -0.202 0.000 1.902 215 A HA 0.182 4.681 4.320 0.299 0.000 0.217 215 A C 2.506 179.782 177.584 -0.513 0.000 1.181 215 A CA 2.057 53.910 52.037 -0.307 0.000 0.623 215 A CB -1.029 17.798 19.000 -0.289 0.000 0.818 215 A HN 1.059 nan 8.150 nan 0.000 0.443 216 A N -0.429 121.977 122.820 -0.691 0.000 1.902 216 A HA 0.098 4.598 4.320 0.299 0.000 0.217 216 A C 2.403 179.825 177.584 -0.269 0.000 1.181 216 A CA 1.983 53.658 52.037 -0.604 0.000 0.623 216 A CB -1.377 17.395 19.000 -0.380 0.000 0.818 216 A HN 0.722 nan 8.150 nan 0.000 0.443 217 G N -0.020 108.664 108.800 -0.194 0.000 2.418 217 G HA2 -0.180 3.959 3.960 0.299 0.000 0.217 217 G HA3 -0.180 3.959 3.960 0.299 0.000 0.217 217 G C 1.531 176.368 174.900 -0.105 0.000 1.158 217 G CA 1.097 46.127 45.100 -0.116 0.000 0.771 217 G HN 0.479 nan 8.290 nan 0.000 0.545 218 I N 0.577 121.074 120.570 -0.121 0.000 2.226 218 I HA -0.148 4.201 4.170 0.299 0.000 0.245 218 I C 2.648 178.716 176.117 -0.082 0.000 1.100 218 I CA 0.895 62.140 61.300 -0.092 0.000 1.374 218 I CB -0.197 37.749 38.000 -0.090 0.000 1.057 218 I HN 0.153 nan 8.210 nan 0.000 0.413 219 I N 0.492 120.997 120.570 -0.109 0.000 2.286 219 I HA -0.265 4.084 4.170 0.299 0.000 0.248 219 I C 2.572 178.660 176.117 -0.049 0.000 1.115 219 I CA 1.202 62.459 61.300 -0.071 0.000 1.392 219 I CB -0.335 37.618 38.000 -0.078 0.000 1.065 219 I HN 0.232 nan 8.210 nan 0.000 0.418 220 E N 1.430 121.594 120.200 -0.061 0.000 2.110 220 E HA -0.216 4.313 4.350 0.299 0.000 0.193 220 E C 2.181 178.762 176.600 -0.033 0.000 0.988 220 E CA 1.839 58.216 56.400 -0.038 0.000 0.804 220 E CB -0.172 29.503 29.700 -0.041 0.000 0.745 220 E HN 0.479 nan 8.360 nan 0.000 0.458 221 S N 0.030 115.706 115.700 -0.040 0.000 2.474 221 S HA -0.109 4.540 4.470 0.299 0.000 0.235 221 S C 1.726 176.307 174.600 -0.032 0.000 0.997 221 S CA 0.874 59.053 58.200 -0.035 0.000 0.949 221 S CB -0.640 62.537 63.200 -0.038 0.000 0.766 221 S HN 0.543 nan 8.310 nan 0.000 0.517 222 I N -1.790 118.762 120.570 -0.031 0.000 3.947 222 I HA 0.450 4.799 4.170 0.299 0.000 0.327 222 I C 1.299 177.405 176.117 -0.019 0.000 1.519 222 I CA -0.558 60.726 61.300 -0.027 0.000 1.122 222 I CB 0.281 38.264 38.000 -0.029 0.000 1.146 222 I HN 0.030 nan 8.210 nan 0.000 0.442 223 K N 1.773 122.164 120.400 -0.015 0.000 2.160 223 K HA -0.224 4.275 4.320 0.299 0.000 0.206 223 K C 0.980 177.577 176.600 -0.005 0.000 1.047 223 K CA 2.446 58.730 56.287 -0.005 0.000 0.930 223 K CB -1.201 31.297 32.500 -0.003 0.000 0.720 223 K HN 0.591 nan 8.250 nan 0.000 0.450 224 D N -0.464 119.929 120.400 -0.011 0.000 2.363 224 D HA 0.026 4.845 4.640 0.299 0.000 0.226 224 D C 0.009 176.300 176.300 -0.015 0.000 1.020 224 D CA 0.252 54.245 54.000 -0.012 0.000 0.892 224 D CB -0.006 40.784 40.800 -0.016 0.000 0.900 224 D HN 0.099 nan 8.370 nan 0.000 0.531 225 L N 0.000 121.213 121.223 -0.016 0.000 2.949 225 L HA 0.000 4.519 4.340 0.299 0.000 0.249 225 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 225 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502