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 2ook_1_A DATA FIRST_RESID 2 DATA SEQUENCE DXKKHGLSIG INRIESVFFV TLKAIGTLTH EDYLVITPXL EGALSQVDQP DATA SEQUENCE KVSLFLDATE LDGWDLRAAW DDLKLGLKHK SEFERVAILG NKDWQEWAAK DATA SEQUENCE IGSWFIAGEI KYFEDEDDAL KWLRY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.324 176.300 0.040 0.000 2.045 2 D CA 0.000 54.026 54.000 0.043 0.000 0.868 2 D CB 0.000 40.818 40.800 0.029 0.000 0.688 5 K N 2.923 123.174 120.400 -0.248 0.000 2.118 5 K HA 0.390 4.721 4.320 0.020 0.000 0.267 5 K C -0.681 175.656 176.600 -0.438 0.000 0.991 5 K CA -0.810 55.352 56.287 -0.209 0.000 0.916 5 K CB 0.955 33.397 32.500 -0.098 0.000 1.041 5 K HN 0.441 nan 8.250 nan 0.000 0.455 6 H N 0.404 119.479 119.070 0.010 0.000 2.667 6 H HA 0.501 5.069 4.556 0.020 0.000 0.353 6 H C 0.152 175.483 175.328 0.005 0.000 1.072 6 H CA -0.540 55.511 56.048 0.005 0.000 1.214 6 H CB 2.077 31.851 29.762 0.021 0.000 1.600 6 H HN 0.937 nan 8.280 nan 0.000 0.527 7 G N 1.363 110.211 108.800 0.079 0.000 2.334 7 G HA2 0.245 4.217 3.960 0.020 0.000 0.249 7 G HA3 0.245 4.217 3.960 0.020 0.000 0.249 7 G C -2.246 172.661 174.900 0.012 0.000 1.327 7 G CA -0.837 44.296 45.100 0.056 0.000 0.979 7 G HN 0.389 nan 8.290 nan 0.000 0.471 8 L N -0.426 120.817 121.223 0.033 0.000 2.469 8 L HA 0.830 5.181 4.340 0.020 0.000 0.256 8 L C -0.077 176.813 176.870 0.033 0.000 1.006 8 L CA -0.597 54.261 54.840 0.030 0.000 0.832 8 L CB 2.269 44.364 42.059 0.061 0.000 1.421 8 L HN 0.708 nan 8.230 nan 0.000 0.410 9 S N 1.118 116.838 115.700 0.032 0.000 2.548 9 S HA 0.784 5.266 4.470 0.020 0.000 0.286 9 S C -1.279 173.351 174.600 0.049 0.000 1.098 9 S CA -0.477 57.744 58.200 0.035 0.000 0.930 9 S CB 2.080 65.297 63.200 0.029 0.000 1.070 9 S HN 0.544 nan 8.310 nan 0.000 0.480 10 I N 1.579 122.181 120.570 0.053 0.000 2.647 10 I HA 0.829 5.010 4.170 0.020 0.000 0.295 10 I C -0.112 176.048 176.117 0.070 0.000 1.078 10 I CA -0.142 61.201 61.300 0.072 0.000 1.048 10 I CB 1.686 39.733 38.000 0.078 0.000 1.239 10 I HN 0.804 nan 8.210 nan 0.000 0.421 11 G N 6.497 115.351 108.800 0.090 0.000 2.682 11 G HA2 0.612 4.584 3.960 0.020 0.000 0.303 11 G HA3 0.612 4.584 3.960 0.020 0.000 0.303 11 G C -1.893 173.078 174.900 0.119 0.000 1.341 11 G CA -0.602 44.553 45.100 0.092 0.000 0.784 11 G HN 0.517 nan 8.290 nan 0.000 0.497 12 I N 0.757 121.400 120.570 0.121 0.000 2.498 12 I HA 0.346 4.528 4.170 0.020 0.000 0.290 12 I C -0.640 175.594 176.117 0.195 0.000 1.032 12 I CA -0.593 60.806 61.300 0.164 0.000 1.073 12 I CB 2.213 40.285 38.000 0.121 0.000 1.251 12 I HN 0.392 nan 8.210 nan 0.000 0.426 13 N N 5.089 123.931 118.700 0.237 0.000 2.272 13 N HA 0.520 5.272 4.740 0.020 0.000 0.305 13 N C -1.070 174.574 175.510 0.223 0.000 1.103 13 N CA -0.973 52.196 53.050 0.198 0.000 0.791 13 N CB 2.437 41.002 38.487 0.129 0.000 1.356 13 N HN 0.457 nan 8.380 nan 0.000 0.486 14 R N 2.601 123.148 120.500 0.078 0.000 2.393 14 R HA 0.566 4.918 4.340 0.020 0.000 0.310 14 R C -1.374 174.881 176.300 -0.075 0.000 0.968 14 R CA -0.303 55.699 56.100 -0.163 0.000 0.867 14 R CB 0.657 30.688 30.300 -0.448 0.000 1.124 14 R HN 0.553 nan 8.270 nan 0.000 0.450 15 I N 3.765 124.315 120.570 -0.033 0.000 2.534 15 I HA 0.168 4.349 4.170 0.020 0.000 0.288 15 I C -0.434 175.651 176.117 -0.054 0.000 1.077 15 I CA -0.784 60.505 61.300 -0.018 0.000 1.051 15 I CB 2.150 40.151 38.000 0.000 0.000 1.234 15 I HN 0.771 nan 8.210 nan 0.000 0.425 16 E N 4.267 124.426 120.200 -0.068 0.000 2.210 16 E HA -0.231 4.131 4.350 0.020 0.000 0.201 16 E C 0.525 177.053 176.600 -0.120 0.000 1.339 16 E CA 1.103 57.466 56.400 -0.061 0.000 0.699 16 E CB -1.276 28.414 29.700 -0.017 0.000 1.126 16 E HN 0.880 nan 8.360 nan 0.000 0.355 17 S N -3.823 111.770 115.700 -0.178 0.000 2.981 17 S HA -0.229 4.253 4.470 0.020 0.000 0.274 17 S C 0.354 174.737 174.600 -0.362 0.000 1.297 17 S CA 1.123 59.176 58.200 -0.246 0.000 1.266 17 S CB -0.747 62.367 63.200 -0.144 0.000 1.542 17 S HN 0.267 nan 8.310 nan 0.000 0.674 18 V N 2.111 121.797 119.914 -0.380 0.000 2.495 18 V HA 0.604 4.736 4.120 0.020 0.000 0.298 18 V C -0.129 175.576 176.094 -0.648 0.000 1.031 18 V CA -0.630 61.378 62.300 -0.487 0.000 0.871 18 V CB 1.279 32.828 31.823 -0.456 0.000 0.988 18 V HN 0.292 nan 8.190 nan 0.000 0.432 19 F N 4.645 124.329 119.950 -0.442 0.000 2.396 19 F HA 0.662 5.201 4.527 0.019 0.000 0.343 19 F C -0.135 175.319 175.800 -0.576 0.000 1.104 19 F CA -0.193 57.610 58.000 -0.328 0.000 1.161 19 F CB 0.831 39.732 39.000 -0.165 0.000 1.146 19 F HN 0.276 nan 8.300 nan 0.000 0.522 20 F N 1.156 121.214 119.950 0.179 0.000 2.576 20 F HA 0.568 5.106 4.527 0.019 0.000 0.313 20 F C -0.471 175.413 175.800 0.140 0.000 1.078 20 F CA -1.303 56.767 58.000 0.117 0.000 0.921 20 F CB 1.397 40.419 39.000 0.038 0.000 1.232 20 F HN -0.004 nan 8.300 nan 0.000 0.459 21 V N 1.547 121.657 119.914 0.328 0.000 2.686 21 V HA 0.408 4.540 4.120 0.020 0.000 0.295 21 V C -0.024 176.190 176.094 0.200 0.000 1.055 21 V CA -0.074 62.372 62.300 0.244 0.000 1.050 21 V CB 1.302 33.293 31.823 0.279 0.000 0.984 21 V HN 0.834 nan 8.190 nan 0.000 0.482 22 T N 5.509 120.165 114.554 0.171 0.000 2.863 22 T HA 0.708 5.070 4.350 0.020 0.000 0.285 22 T C -1.015 173.734 174.700 0.082 0.000 1.009 22 T CA -0.413 61.784 62.100 0.161 0.000 0.989 22 T CB 1.687 70.688 68.868 0.221 0.000 1.004 22 T HN 0.414 nan 8.240 nan 0.000 0.455 23 L N 2.343 123.563 121.223 -0.006 0.000 2.464 23 L HA 0.709 5.060 4.340 0.020 0.000 0.266 23 L C -1.110 175.708 176.870 -0.087 0.000 0.965 23 L CA -0.527 54.315 54.840 0.002 0.000 0.833 23 L CB 1.896 43.999 42.059 0.073 0.000 1.296 23 L HN 0.602 nan 8.230 nan 0.000 0.405 24 K N 3.782 124.159 120.400 -0.039 0.000 2.426 24 K HA 0.903 5.235 4.320 0.020 0.000 0.254 24 K C -1.563 175.006 176.600 -0.052 0.000 0.936 24 K CA -0.461 55.780 56.287 -0.077 0.000 0.801 24 K CB 1.758 34.233 32.500 -0.040 0.000 1.139 24 K HN 0.762 nan 8.250 nan 0.000 0.424 25 A N 4.877 127.635 122.820 -0.103 0.000 2.342 25 A HA 0.732 5.064 4.320 0.020 0.000 0.323 25 A C -1.228 176.278 177.584 -0.130 0.000 1.125 25 A CA -0.833 51.142 52.037 -0.102 0.000 0.785 25 A CB 0.683 19.597 19.000 -0.144 0.000 1.221 25 A HN 0.837 nan 8.150 nan 0.000 0.463 26 I N 1.457 121.970 120.570 -0.095 0.000 2.722 26 I HA 0.648 4.830 4.170 0.020 0.000 0.295 26 I C 0.488 176.570 176.117 -0.059 0.000 1.161 26 I CA 0.831 62.079 61.300 -0.086 0.000 1.032 26 I CB 2.013 39.967 38.000 -0.077 0.000 1.244 26 I HN 1.642 nan 8.210 nan 0.000 0.421 27 G N 4.372 113.138 108.800 -0.057 0.000 2.553 27 G HA2 -0.189 3.783 3.960 0.020 0.000 0.242 27 G HA3 -0.189 3.783 3.960 0.020 0.000 0.242 27 G C -0.424 174.584 174.900 0.180 0.000 1.277 27 G CA -0.062 45.056 45.100 0.029 0.000 0.910 27 G HN 0.717 nan 8.290 nan 0.000 0.576 28 T N 1.536 116.347 114.554 0.427 0.000 2.842 28 T HA 0.585 4.947 4.350 0.020 0.000 0.308 28 T C 0.369 175.132 174.700 0.104 0.000 1.041 28 T CA -0.307 61.910 62.100 0.194 0.000 0.964 28 T CB 0.752 69.708 68.868 0.147 0.000 0.972 28 T HN 0.592 nan 8.240 nan 0.000 0.460 29 L N 3.963 125.218 121.223 0.054 0.000 2.305 29 L HA 0.516 4.868 4.340 0.020 0.000 0.281 29 L C 1.303 178.303 176.870 0.216 0.000 1.085 29 L CA -0.642 54.199 54.840 0.001 0.000 0.813 29 L CB 0.835 42.564 42.059 -0.551 0.000 1.157 29 L HN 0.659 nan 8.230 nan 0.000 0.436 30 T N -2.961 111.784 114.554 0.319 0.000 2.922 30 T HA 0.201 4.563 4.350 0.020 0.000 0.281 30 T C 0.855 175.844 174.700 0.480 0.000 1.005 30 T CA -0.425 61.881 62.100 0.342 0.000 0.982 30 T CB 1.259 70.238 68.868 0.186 0.000 1.158 30 T HN 0.615 nan 8.240 nan 0.000 0.566 31 H N -0.349 118.855 119.070 0.224 0.000 2.357 31 H HA 0.045 4.612 4.556 0.020 0.000 0.301 31 H C 2.116 177.509 175.328 0.108 0.000 1.082 31 H CA 2.342 58.457 56.048 0.113 0.000 1.342 31 H CB -0.072 29.708 29.762 0.030 0.000 1.389 31 H HN 0.852 nan 8.280 nan 0.000 0.511 32 E N -0.145 120.098 120.200 0.072 0.000 2.085 32 E HA -0.201 4.161 4.350 0.020 0.000 0.194 32 E C 1.412 178.023 176.600 0.019 0.000 0.994 32 E CA 1.470 57.867 56.400 -0.005 0.000 0.801 32 E CB 0.008 29.739 29.700 0.051 0.000 0.743 32 E HN 0.543 nan 8.360 nan 0.000 0.453 33 D N -0.288 120.203 120.400 0.151 0.000 2.149 33 D HA -0.197 4.455 4.640 0.020 0.000 0.198 33 D C 1.650 178.082 176.300 0.221 0.000 0.990 33 D CA 0.997 55.139 54.000 0.237 0.000 0.839 33 D CB -0.474 40.553 40.800 0.378 0.000 0.948 33 D HN 0.335 nan 8.370 nan 0.000 0.460 34 Y N 1.274 121.538 120.300 -0.061 0.000 2.181 34 Y HA -0.133 4.428 4.550 0.019 0.000 0.288 34 Y C 2.225 177.818 175.900 -0.511 0.000 1.146 34 Y CA 1.243 58.921 58.100 -0.704 0.000 1.164 34 Y CB -0.273 37.495 38.460 -1.154 0.000 0.982 34 Y HN -0.089 nan 8.280 nan 0.000 0.515 35 L N -1.323 119.764 121.223 -0.227 0.000 2.056 35 L HA -0.204 4.147 4.340 0.020 0.000 0.207 35 L C 2.236 178.989 176.870 -0.196 0.000 1.078 35 L CA 1.101 55.810 54.840 -0.218 0.000 0.749 35 L CB -0.696 41.237 42.059 -0.211 0.000 0.901 35 L HN 0.120 nan 8.230 nan 0.000 0.433 36 V N -0.247 119.585 119.914 -0.137 0.000 2.488 36 V HA -0.173 3.959 4.120 0.020 0.000 0.246 36 V C 2.108 178.140 176.094 -0.104 0.000 1.046 36 V CA 1.462 63.707 62.300 -0.092 0.000 1.053 36 V CB 0.003 31.806 31.823 -0.033 0.000 0.679 36 V HN 0.315 nan 8.190 nan 0.000 0.458 37 I N 0.532 121.034 120.570 -0.113 0.000 2.731 37 I HA -0.094 4.087 4.170 0.020 0.000 0.260 37 I C 2.638 178.637 176.117 -0.197 0.000 1.138 37 I CA 1.430 62.681 61.300 -0.082 0.000 1.461 37 I CB -0.526 37.515 38.000 0.069 0.000 1.128 37 I HN 0.435 nan 8.210 nan 0.000 0.438 38 T N -1.341 112.955 114.554 -0.429 0.000 2.904 38 T HA 0.080 4.442 4.350 0.020 0.000 0.267 38 T C -1.378 173.099 174.700 -0.372 0.000 1.059 38 T CA -0.022 61.747 62.100 -0.553 0.000 1.137 38 T CB -1.709 66.484 68.868 -1.125 0.000 0.879 38 T HN 0.087 nan 8.240 nan 0.000 0.467 42 E N 1.442 121.577 120.200 -0.107 0.000 2.077 42 E HA -0.134 4.228 4.350 0.020 0.000 0.193 42 E C 1.977 178.537 176.600 -0.066 0.000 0.989 42 E CA 1.502 57.846 56.400 -0.093 0.000 0.800 42 E CB -0.129 29.491 29.700 -0.133 0.000 0.746 42 E HN 0.548 nan 8.360 nan 0.000 0.452 43 G N 1.014 109.772 108.800 -0.069 0.000 2.422 43 G HA2 -0.232 3.740 3.960 0.020 0.000 0.218 43 G HA3 -0.232 3.740 3.960 0.020 0.000 0.218 43 G C 1.636 176.512 174.900 -0.041 0.000 1.146 43 G CA 0.848 45.914 45.100 -0.057 0.000 0.769 43 G HN 0.342 nan 8.290 nan 0.000 0.547 44 A N 0.402 123.206 122.820 -0.028 0.000 1.854 44 A HA 0.152 4.484 4.320 0.020 0.000 0.214 44 A C 2.314 179.899 177.584 0.002 0.000 1.192 44 A CA 1.469 53.502 52.037 -0.008 0.000 0.611 44 A CB -0.544 18.462 19.000 0.010 0.000 0.832 44 A HN 0.359 nan 8.150 nan 0.000 0.442 45 L N 1.010 122.244 121.223 0.019 0.000 2.131 45 L HA -0.104 4.247 4.340 0.020 0.000 0.210 45 L C 2.630 179.497 176.870 -0.005 0.000 1.092 45 L CA 2.335 57.203 54.840 0.047 0.000 0.759 45 L CB -0.463 41.657 42.059 0.102 0.000 0.903 45 L HN 0.515 nan 8.230 nan 0.000 0.435 46 S N -1.988 113.690 115.700 -0.036 0.000 2.547 46 S HA -0.106 4.375 4.470 0.020 0.000 0.235 46 S C 1.499 176.043 174.600 -0.093 0.000 0.980 46 S CA 0.508 58.663 58.200 -0.075 0.000 0.941 46 S CB -0.311 62.842 63.200 -0.079 0.000 0.763 46 S HN 0.541 nan 8.310 nan 0.000 0.532 47 Q N 0.733 120.494 119.800 -0.065 0.000 2.219 47 Q HA 0.353 4.705 4.340 0.020 0.000 0.209 47 Q C -0.323 175.640 176.000 -0.062 0.000 0.854 47 Q CA 0.019 55.780 55.803 -0.069 0.000 0.960 47 Q CB 0.796 29.503 28.738 -0.052 0.000 1.116 47 Q HN 0.447 nan 8.270 nan 0.000 0.500 48 V N 2.427 122.311 119.914 -0.051 0.000 2.408 48 V HA 0.138 4.270 4.120 0.020 0.000 0.267 48 V C -0.203 175.860 176.094 -0.052 0.000 1.047 48 V CA -0.256 62.018 62.300 -0.043 0.000 0.937 48 V CB 1.091 32.914 31.823 -0.000 0.000 0.999 48 V HN 0.019 nan 8.190 nan 0.000 0.472 49 D N 3.902 124.273 120.400 -0.049 0.000 2.443 49 D HA 0.294 4.946 4.640 0.020 0.000 0.281 49 D C -0.300 175.982 176.300 -0.030 0.000 1.210 49 D CA -0.316 53.678 54.000 -0.010 0.000 0.875 49 D CB 0.571 41.387 40.800 0.027 0.000 1.125 49 D HN 0.399 nan 8.370 nan 0.000 0.503 50 Q N 1.571 121.349 119.800 -0.036 0.000 2.301 50 Q HA 0.407 4.759 4.340 0.020 0.000 0.267 50 Q C -1.492 174.490 176.000 -0.029 0.000 1.035 50 Q CA -1.750 54.027 55.803 -0.043 0.000 0.856 50 Q CB 1.204 29.915 28.738 -0.046 0.000 1.337 50 Q HN 0.172 nan 8.270 nan 0.000 0.450 51 P HA -0.145 nan 4.420 nan 0.000 0.214 51 P C -0.358 176.926 177.300 -0.027 0.000 1.163 51 P CA 1.464 64.547 63.100 -0.027 0.000 0.889 51 P CB 0.220 31.905 31.700 -0.025 0.000 0.790 52 K N -1.830 118.552 120.400 -0.030 0.000 2.464 52 K HA 0.751 5.083 4.320 0.020 0.000 0.253 52 K C -1.316 175.270 176.600 -0.023 0.000 0.933 52 K CA -1.043 55.229 56.287 -0.025 0.000 0.801 52 K CB 1.592 34.076 32.500 -0.027 0.000 1.271 52 K HN -0.099 nan 8.250 nan 0.000 0.430 53 V N 0.645 120.570 119.914 0.018 0.000 3.012 53 V HA 0.728 4.860 4.120 0.020 0.000 0.307 53 V C -1.246 175.004 176.094 0.260 0.000 1.166 53 V CA -0.194 62.154 62.300 0.080 0.000 0.974 53 V CB 2.648 34.521 31.823 0.083 0.000 1.040 53 V HN 1.182 nan 8.190 nan 0.000 0.428 54 S N 4.467 120.351 115.700 0.307 0.000 2.677 54 S HA 0.824 5.306 4.470 0.020 0.000 0.304 54 S C -1.088 173.685 174.600 0.288 0.000 1.108 54 S CA -0.591 57.819 58.200 0.349 0.000 0.944 54 S CB 1.934 65.304 63.200 0.284 0.000 1.127 54 S HN 0.820 nan 8.310 nan 0.000 0.511 55 L N 1.814 123.009 121.223 -0.046 0.000 2.408 55 L HA 0.678 5.030 4.340 0.020 0.000 0.268 55 L C -1.771 175.018 176.870 -0.136 0.000 0.986 55 L CA -0.744 53.948 54.840 -0.246 0.000 0.820 55 L CB 1.365 42.853 42.059 -0.950 0.000 1.303 55 L HN 0.679 nan 8.230 nan 0.000 0.411 56 F N 6.414 126.244 119.950 -0.199 0.000 2.388 56 F HA 0.543 5.081 4.527 0.018 0.000 0.358 56 F C -1.279 174.419 175.800 -0.169 0.000 1.122 56 F CA -0.844 57.039 58.000 -0.195 0.000 1.056 56 F CB 1.418 40.298 39.000 -0.200 0.000 1.155 56 F HN 0.349 nan 8.300 nan 0.000 0.461 57 L N 7.168 127.969 121.223 -0.704 0.000 2.277 57 L HA 0.396 4.748 4.340 0.020 0.000 0.284 57 L C -0.986 175.403 176.870 -0.801 0.000 1.028 57 L CA -0.295 54.179 54.840 -0.609 0.000 0.835 57 L CB 0.582 42.429 42.059 -0.353 0.000 1.215 57 L HN 0.599 nan 8.230 nan 0.000 0.425 58 D N 4.446 124.364 120.400 -0.804 0.000 2.411 58 D HA 0.404 5.056 4.640 0.020 0.000 0.225 58 D C 0.296 176.398 176.300 -0.330 0.000 1.156 58 D CA 0.166 53.836 54.000 -0.551 0.000 0.874 58 D CB 1.409 41.983 40.800 -0.378 0.000 1.034 58 D HN 0.670 nan 8.370 nan 0.000 0.502 59 A N 2.952 125.578 122.820 -0.322 0.000 2.535 59 A HA 0.092 4.424 4.320 0.020 0.000 0.273 59 A C 1.794 179.270 177.584 -0.179 0.000 1.267 59 A CA 0.286 52.062 52.037 -0.435 0.000 0.940 59 A CB -0.388 17.998 19.000 -1.024 0.000 1.101 59 A HN 0.565 nan 8.150 nan 0.000 0.521 60 T N -1.604 112.920 114.554 -0.050 0.000 2.778 60 T HA -0.186 4.176 4.350 0.020 0.000 0.269 60 T C 1.015 175.739 174.700 0.040 0.000 1.050 60 T CA 1.886 64.015 62.100 0.048 0.000 1.137 60 T CB -0.318 68.575 68.868 0.041 0.000 0.860 60 T HN 0.579 nan 8.240 nan 0.000 0.468 61 E N 0.173 120.360 120.200 -0.022 0.000 2.501 61 E HA 0.315 4.677 4.350 0.020 0.000 0.200 61 E C -0.349 176.226 176.600 -0.042 0.000 1.016 61 E CA -0.443 55.944 56.400 -0.022 0.000 0.921 61 E CB 0.342 30.018 29.700 -0.039 0.000 1.034 61 E HN 0.353 nan 8.360 nan 0.000 0.468 62 L N 1.623 122.798 121.223 -0.080 0.000 2.290 62 L HA 0.135 4.486 4.340 0.020 0.000 0.284 62 L C 0.532 177.444 176.870 0.071 0.000 1.078 62 L CA 0.237 54.998 54.840 -0.132 0.000 0.815 62 L CB 0.857 42.620 42.059 -0.494 0.000 1.162 62 L HN -0.152 nan 8.230 nan 0.000 0.435 63 D N 3.313 123.753 120.400 0.066 0.000 2.149 63 D HA 0.248 4.900 4.640 0.020 0.000 0.206 63 D C 0.901 177.286 176.300 0.142 0.000 0.967 63 D CA 1.262 55.333 54.000 0.118 0.000 0.848 63 D CB 0.397 41.249 40.800 0.087 0.000 0.998 63 D HN 0.751 nan 8.370 nan 0.000 0.474 64 G N -0.475 108.363 108.800 0.063 0.000 2.334 64 G HA2 0.262 4.233 3.960 0.020 0.000 0.249 64 G HA3 0.262 4.233 3.960 0.020 0.000 0.249 64 G C -1.938 172.992 174.900 0.051 0.000 1.327 64 G CA -0.226 44.840 45.100 -0.057 0.000 0.979 64 G HN 0.191 nan 8.290 nan 0.000 0.471 65 W N -0.476 120.854 121.300 0.049 0.000 2.988 65 W HA 0.739 5.410 4.660 0.019 0.000 0.355 65 W C -1.144 175.447 176.519 0.120 0.000 1.233 65 W CA -0.937 56.437 57.345 0.048 0.000 1.176 65 W CB 0.205 29.662 29.460 -0.006 0.000 1.477 65 W HN 0.542 nan 8.180 nan 0.000 0.582 66 D N 1.511 122.190 120.400 0.465 0.000 2.357 66 D HA 0.194 4.846 4.640 0.020 0.000 0.242 66 D C -0.122 176.369 176.300 0.318 0.000 1.153 66 D CA -0.346 53.831 54.000 0.296 0.000 0.918 66 D CB 0.773 41.719 40.800 0.243 0.000 1.181 66 D HN 0.492 nan 8.370 nan 0.000 0.435 67 L N 1.771 123.107 121.223 0.188 0.000 2.559 67 L HA -0.079 4.273 4.340 0.020 0.000 0.274 67 L C 0.789 177.770 176.870 0.185 0.000 1.205 67 L CA 0.487 55.425 54.840 0.164 0.000 0.907 67 L CB 0.012 42.129 42.059 0.097 0.000 1.153 67 L HN 0.460 nan 8.230 nan 0.000 0.490 68 R N 1.371 121.999 120.500 0.214 0.000 3.741 68 R HA -0.200 4.152 4.340 0.020 0.000 0.292 68 R C 0.652 177.042 176.300 0.150 0.000 1.176 68 R CA 0.868 57.072 56.100 0.173 0.000 0.794 68 R CB -3.091 27.265 30.300 0.095 0.000 1.213 68 R HN 1.131 nan 8.270 nan 0.000 0.494 69 A N -0.078 122.896 122.820 0.257 0.000 2.386 69 A HA 0.695 5.027 4.320 0.020 0.000 0.246 69 A C 1.859 179.423 177.584 -0.033 0.000 1.089 69 A CA 0.343 52.485 52.037 0.175 0.000 0.790 69 A CB 0.048 19.298 19.000 0.417 0.000 1.042 69 A HN 1.176 nan 8.150 nan 0.000 0.497 70 A N -0.377 122.253 122.820 -0.316 0.000 2.076 70 A HA -0.157 4.175 4.320 0.020 0.000 0.220 70 A C 1.665 178.791 177.584 -0.764 0.000 1.160 70 A CA 1.690 53.269 52.037 -0.764 0.000 0.653 70 A CB -0.895 17.163 19.000 -1.570 0.000 0.801 70 A HN 0.921 nan 8.150 nan 0.000 0.455 71 W N 0.380 121.354 121.300 -0.543 0.000 2.350 71 W HA -0.152 4.520 4.660 0.019 0.000 0.289 71 W C 1.720 177.958 176.519 -0.469 0.000 1.215 71 W CA 0.869 57.808 57.345 -0.675 0.000 1.236 71 W CB -0.220 28.372 29.460 -1.446 0.000 1.130 71 W HN 0.312 nan 8.180 nan 0.000 0.541 72 D N -0.057 120.359 120.400 0.027 0.000 2.158 72 D HA -0.160 4.492 4.640 0.020 0.000 0.197 72 D C 1.087 177.539 176.300 0.252 0.000 0.995 72 D CA 1.525 55.731 54.000 0.343 0.000 0.846 72 D CB -0.412 40.593 40.800 0.343 0.000 0.941 72 D HN 0.258 nan 8.370 nan 0.000 0.456 73 D N -0.016 120.424 120.400 0.067 0.000 2.368 73 D HA 0.036 4.688 4.640 0.020 0.000 0.218 73 D C 0.638 176.918 176.300 -0.033 0.000 1.112 73 D CA -0.384 53.638 54.000 0.036 0.000 0.834 73 D CB 0.320 41.106 40.800 -0.023 0.000 0.953 73 D HN 0.115 nan 8.370 nan 0.000 0.505 74 L N 1.716 122.857 121.223 -0.137 0.000 2.490 74 L HA 0.065 4.417 4.340 0.020 0.000 0.274 74 L C -0.112 176.591 176.870 -0.278 0.000 1.201 74 L CA 0.430 55.057 54.840 -0.355 0.000 0.869 74 L CB 0.317 41.822 42.059 -0.924 0.000 1.123 74 L HN -0.297 nan 8.230 nan 0.000 0.484 75 K N 6.923 127.197 120.400 -0.210 0.000 2.463 75 K HA 0.446 4.778 4.320 0.020 0.000 0.255 75 K C -1.283 175.250 176.600 -0.113 0.000 0.942 75 K CA -0.302 55.922 56.287 -0.106 0.000 0.814 75 K CB 1.653 34.138 32.500 -0.025 0.000 1.122 75 K HN 0.597 nan 8.250 nan 0.000 0.425 76 L N 2.380 123.569 121.223 -0.056 0.000 2.301 76 L HA 0.501 4.853 4.340 0.020 0.000 0.278 76 L C 0.617 177.619 176.870 0.219 0.000 1.022 76 L CA -0.707 54.167 54.840 0.056 0.000 0.854 76 L CB 1.668 43.797 42.059 0.116 0.000 1.226 76 L HN 0.644 nan 8.230 nan 0.000 0.429 77 G N 3.007 111.876 108.800 0.115 0.000 2.568 77 G HA2 0.738 4.709 3.960 0.020 0.000 0.313 77 G HA3 0.738 4.709 3.960 0.020 0.000 0.313 77 G C -0.797 174.097 174.900 -0.010 0.000 1.227 77 G CA -0.709 44.435 45.100 0.072 0.000 0.979 77 G HN 0.283 nan 8.290 nan 0.000 0.486 78 L N 0.132 121.284 121.223 -0.118 0.000 2.416 78 L HA 0.426 4.778 4.340 0.020 0.000 0.262 78 L C 2.366 179.163 176.870 -0.120 0.000 1.093 78 L CA -0.460 54.284 54.840 -0.161 0.000 0.801 78 L CB 1.113 42.992 42.059 -0.301 0.000 1.191 78 L HN 0.796 nan 8.230 nan 0.000 0.459 79 K N 0.143 120.462 120.400 -0.136 0.000 2.189 79 K HA -0.218 4.113 4.320 0.020 0.000 0.207 79 K C 1.147 177.531 176.600 -0.360 0.000 1.046 79 K CA 2.276 58.422 56.287 -0.234 0.000 0.928 79 K CB -1.043 31.304 32.500 -0.254 0.000 0.720 79 K HN 0.836 nan 8.250 nan 0.000 0.458 80 H N -1.789 117.245 119.070 -0.061 0.000 2.549 80 H HA 0.208 4.776 4.556 0.019 0.000 0.253 80 H C 0.124 175.424 175.328 -0.046 0.000 1.170 80 H CA 0.121 56.140 56.048 -0.048 0.000 0.943 80 H CB 0.764 30.499 29.762 -0.045 0.000 1.849 80 H HN 0.235 nan 8.280 nan 0.000 0.603 81 K N -1.370 119.041 120.400 0.019 0.000 3.472 81 K HA -0.190 4.142 4.320 0.020 0.000 0.315 81 K C 0.480 177.073 176.600 -0.012 0.000 1.320 81 K CA 0.728 57.017 56.287 0.003 0.000 0.962 81 K CB -2.665 29.847 32.500 0.020 0.000 1.251 81 K HN 0.464 nan 8.250 nan 0.000 0.443 82 S N 1.130 116.814 115.700 -0.027 0.000 2.569 82 S HA 0.216 4.697 4.470 0.020 0.000 0.274 82 S C 0.647 175.177 174.600 -0.117 0.000 1.353 82 S CA 0.168 58.332 58.200 -0.061 0.000 1.023 82 S CB 0.470 63.623 63.200 -0.080 0.000 0.876 82 S HN 0.668 nan 8.310 nan 0.000 0.540 83 E N 0.445 120.595 120.200 -0.084 0.000 2.212 83 E HA 0.501 4.863 4.350 0.020 0.000 0.270 83 E C -1.306 175.237 176.600 -0.094 0.000 0.956 83 E CA -0.805 55.563 56.400 -0.054 0.000 0.825 83 E CB 0.464 30.197 29.700 0.055 0.000 1.167 83 E HN 0.365 nan 8.360 nan 0.000 0.400 84 F N 1.649 121.657 119.950 0.097 0.000 2.471 84 F HA 0.106 4.644 4.527 0.019 0.000 0.353 84 F C 1.605 177.441 175.800 0.059 0.000 1.113 84 F CA 0.067 58.110 58.000 0.073 0.000 1.262 84 F CB 0.810 39.850 39.000 0.067 0.000 1.146 84 F HN 0.670 nan 8.300 nan 0.000 0.578 85 E N 1.818 122.148 120.200 0.217 0.000 2.028 85 E HA -0.072 4.289 4.350 0.020 0.000 0.191 85 E C 0.328 176.994 176.600 0.110 0.000 0.988 85 E CA 1.142 57.612 56.400 0.116 0.000 0.799 85 E CB 0.207 29.935 29.700 0.047 0.000 0.755 85 E HN 0.491 nan 8.360 nan 0.000 0.447 86 R N -0.133 120.422 120.500 0.092 0.000 2.744 86 R HA 0.488 4.840 4.340 0.020 0.000 0.279 86 R C -1.417 174.941 176.300 0.097 0.000 0.977 86 R CA -0.542 55.588 56.100 0.050 0.000 0.906 86 R CB 2.714 32.796 30.300 -0.364 0.000 1.197 86 R HN -0.141 nan 8.270 nan 0.000 0.463 87 V N 1.739 121.761 119.914 0.180 0.000 2.482 87 V HA 0.530 4.662 4.120 0.020 0.000 0.295 87 V C -0.640 175.543 176.094 0.149 0.000 1.026 87 V CA -0.818 61.449 62.300 -0.056 0.000 0.856 87 V CB 1.710 33.310 31.823 -0.372 0.000 1.001 87 V HN 0.912 nan 8.190 nan 0.000 0.424 88 A N 6.672 129.598 122.820 0.176 0.000 2.260 88 A HA 0.834 5.166 4.320 0.020 0.000 0.314 88 A C -0.510 177.078 177.584 0.008 0.000 1.257 88 A CA -0.368 51.826 52.037 0.262 0.000 0.871 88 A CB 0.296 19.477 19.000 0.302 0.000 1.166 88 A HN 0.789 nan 8.150 nan 0.000 0.522 89 I N 3.609 124.160 120.570 -0.033 0.000 2.328 89 I HA 0.213 4.395 4.170 0.020 0.000 0.287 89 I C -0.670 175.519 176.117 0.120 0.000 1.012 89 I CA -0.582 60.665 61.300 -0.088 0.000 1.195 89 I CB 1.414 39.299 38.000 -0.192 0.000 1.350 89 I HN 0.567 nan 8.210 nan 0.000 0.464 90 L N 7.268 128.508 121.223 0.029 0.000 2.264 90 L HA 0.746 5.098 4.340 0.020 0.000 0.289 90 L C 0.254 177.224 176.870 0.167 0.000 1.044 90 L CA 0.446 55.369 54.840 0.138 0.000 0.807 90 L CB 1.014 43.126 42.059 0.088 0.000 1.192 90 L HN 0.597 nan 8.230 nan 0.000 0.425 91 G N 3.659 112.614 108.800 0.258 0.000 3.135 91 G HA2 0.443 4.415 3.960 0.020 0.000 0.159 91 G HA3 0.443 4.415 3.960 0.020 0.000 0.159 91 G C -0.781 174.222 174.900 0.171 0.000 1.244 91 G CA -0.663 44.623 45.100 0.311 0.000 0.965 91 G HN 0.565 nan 8.290 nan 0.000 0.599 92 N N -1.408 117.358 118.700 0.110 0.000 2.653 92 N HA 0.238 4.989 4.740 0.020 0.000 0.294 92 N C 1.105 176.634 175.510 0.032 0.000 1.305 92 N CA -0.592 52.497 53.050 0.066 0.000 0.827 92 N CB 1.872 40.393 38.487 0.057 0.000 1.415 92 N HN 0.331 nan 8.380 nan 0.000 0.546 93 K N 0.037 120.453 120.400 0.026 0.000 2.063 93 K HA -0.063 4.268 4.320 0.020 0.000 0.208 93 K C -0.173 176.433 176.600 0.009 0.000 1.048 93 K CA 1.419 57.716 56.287 0.018 0.000 0.928 93 K CB -0.603 31.907 32.500 0.016 0.000 0.713 93 K HN 0.543 nan 8.250 nan 0.000 0.442 94 D N -0.638 119.762 120.400 -0.000 0.000 2.175 94 D HA 0.118 4.770 4.640 0.020 0.000 0.248 94 D C -0.238 176.054 176.300 -0.014 0.000 1.047 94 D CA -0.562 53.442 54.000 0.007 0.000 0.883 94 D CB 0.424 41.224 40.800 0.000 0.000 1.180 94 D HN 0.417 nan 8.370 nan 0.000 0.438 95 W N 2.157 123.335 121.300 -0.204 0.000 2.193 95 W HA 0.043 4.714 4.660 0.017 0.000 0.338 95 W C -0.713 175.580 176.519 -0.378 0.000 1.310 95 W CA 0.247 57.407 57.345 -0.308 0.000 1.243 95 W CB 0.595 29.897 29.460 -0.263 0.000 1.165 95 W HN 0.346 nan 8.180 nan 0.000 0.566 96 Q N 2.418 121.564 119.800 -1.090 0.000 2.413 96 Q HA 0.027 4.379 4.340 0.020 0.000 0.276 96 Q C 1.317 176.506 176.000 -1.351 0.000 1.099 96 Q CA -0.478 54.682 55.803 -1.071 0.000 0.814 96 Q CB 2.268 30.292 28.738 -1.189 0.000 1.379 96 Q HN 0.631 nan 8.270 nan 0.000 0.436 97 E N 1.226 120.978 120.200 -0.747 0.000 2.273 97 E HA -0.198 4.164 4.350 0.020 0.000 0.198 97 E C 0.810 177.072 176.600 -0.564 0.000 1.002 97 E CA 1.539 57.656 56.400 -0.471 0.000 0.828 97 E CB -0.103 29.437 29.700 -0.267 0.000 0.747 97 E HN 0.786 nan 8.360 nan 0.000 0.491 98 W N -0.174 120.762 121.300 -0.608 0.000 3.197 98 W HA 0.523 5.195 4.660 0.019 0.000 0.274 98 W C 1.678 177.883 176.519 -0.523 0.000 1.297 98 W CA 0.024 56.977 57.345 -0.653 0.000 1.662 98 W CB -0.209 28.808 29.460 -0.739 0.000 1.106 98 W HN 0.090 nan 8.180 nan 0.000 0.663 99 A N 2.401 124.598 122.820 -1.038 0.000 1.892 99 A HA -0.073 4.259 4.320 0.020 0.000 0.218 99 A C 2.243 179.524 177.584 -0.504 0.000 1.188 99 A CA 2.998 54.401 52.037 -1.056 0.000 0.631 99 A CB -1.064 16.633 19.000 -2.173 0.000 0.822 99 A HN 0.322 nan 8.150 nan 0.000 0.447 100 A N -1.900 120.689 122.820 -0.385 0.000 2.275 100 A HA 0.265 4.597 4.320 0.020 0.000 0.212 100 A C 1.750 179.375 177.584 0.068 0.000 1.201 100 A CA 0.901 52.914 52.037 -0.039 0.000 0.843 100 A CB -0.064 19.039 19.000 0.172 0.000 0.873 100 A HN 0.543 nan 8.150 nan 0.000 0.492 101 K N -1.107 119.338 120.400 0.074 0.000 2.367 101 K HA 0.347 4.679 4.320 0.020 0.000 0.198 101 K C 1.447 178.144 176.600 0.161 0.000 1.132 101 K CA 0.226 56.627 56.287 0.191 0.000 0.941 101 K CB 0.071 32.742 32.500 0.286 0.000 1.052 101 K HN 0.381 nan 8.250 nan 0.000 0.507 102 I N 1.320 121.935 120.570 0.075 0.000 2.614 102 I HA -0.130 4.052 4.170 0.020 0.000 0.258 102 I C 1.852 177.797 176.117 -0.286 0.000 1.189 102 I CA 0.930 62.012 61.300 -0.364 0.000 1.462 102 I CB -0.018 37.783 38.000 -0.332 0.000 1.092 102 I HN 0.236 nan 8.210 nan 0.000 0.442 103 G N 0.062 108.927 108.800 0.108 0.000 2.432 103 G HA2 -0.290 3.682 3.960 0.020 0.000 0.219 103 G HA3 -0.290 3.682 3.960 0.020 0.000 0.219 103 G C 1.647 176.701 174.900 0.257 0.000 1.135 103 G CA 0.884 46.156 45.100 0.286 0.000 0.767 103 G HN 0.553 nan 8.290 nan 0.000 0.550 104 S N -0.512 115.286 115.700 0.164 0.000 2.547 104 S HA -0.074 4.408 4.470 0.020 0.000 0.235 104 S C 1.714 176.445 174.600 0.218 0.000 0.980 104 S CA 0.543 58.865 58.200 0.203 0.000 0.941 104 S CB -0.403 62.927 63.200 0.217 0.000 0.763 104 S HN 0.483 nan 8.310 nan 0.000 0.532 105 W N 1.430 122.588 121.300 -0.237 0.000 2.525 105 W HA 0.353 5.026 4.660 0.021 0.000 0.259 105 W C -0.152 175.976 176.519 -0.652 0.000 1.253 105 W CA -0.964 56.035 57.345 -0.577 0.000 1.262 105 W CB -1.101 27.773 29.460 -0.977 0.000 1.122 105 W HN 0.221 nan 8.180 nan 0.000 0.607 106 F N -0.377 119.786 119.950 0.354 0.000 2.546 106 F HA 0.475 5.014 4.527 0.020 0.000 0.320 106 F C 0.090 176.053 175.800 0.273 0.000 1.076 106 F CA -1.841 56.353 58.000 0.322 0.000 0.928 106 F CB 0.933 40.085 39.000 0.254 0.000 1.189 106 F HN -0.513 nan 8.300 nan 0.000 0.465 107 I N 2.601 123.464 120.570 0.489 0.000 2.330 107 I HA 0.698 4.880 4.170 0.020 0.000 0.289 107 I C -0.361 175.980 176.117 0.372 0.000 1.001 107 I CA -0.530 60.969 61.300 0.331 0.000 1.193 107 I CB 1.019 39.148 38.000 0.215 0.000 1.345 107 I HN 0.701 nan 8.210 nan 0.000 0.461 108 A N 3.981 126.986 122.820 0.308 0.000 2.515 108 A HA 0.679 5.011 4.320 0.020 0.000 0.298 108 A C 0.784 178.495 177.584 0.212 0.000 1.059 108 A CA -0.301 51.911 52.037 0.290 0.000 0.698 108 A CB 1.423 20.588 19.000 0.276 0.000 1.289 108 A HN 0.808 nan 8.150 nan 0.000 0.404 109 G N 0.011 108.921 108.800 0.183 0.000 2.440 109 G HA2 0.116 4.088 3.960 0.020 0.000 0.218 109 G HA3 0.116 4.088 3.960 0.020 0.000 0.218 109 G C 0.527 175.529 174.900 0.171 0.000 1.154 109 G CA 1.522 46.710 45.100 0.148 0.000 0.767 109 G HN 0.873 nan 8.290 nan 0.000 0.552 110 E N -1.157 119.171 120.200 0.214 0.000 2.343 110 E HA 0.554 4.916 4.350 0.020 0.000 0.278 110 E C -1.560 175.235 176.600 0.324 0.000 0.910 110 E CA -0.734 55.832 56.400 0.277 0.000 0.757 110 E CB 1.802 31.726 29.700 0.373 0.000 1.218 110 E HN 0.055 nan 8.360 nan 0.000 0.435 111 I N 3.162 123.860 120.570 0.214 0.000 2.465 111 I HA 0.446 4.627 4.170 0.020 0.000 0.291 111 I C -0.465 175.558 176.117 -0.155 0.000 1.014 111 I CA -0.717 60.613 61.300 0.050 0.000 1.093 111 I CB 1.931 39.923 38.000 -0.013 0.000 1.267 111 I HN 0.296 nan 8.210 nan 0.000 0.431 112 K N 4.976 125.109 120.400 -0.444 0.000 2.422 112 K HA 0.569 4.901 4.320 0.020 0.000 0.251 112 K C -1.862 174.245 176.600 -0.821 0.000 0.933 112 K CA -0.639 55.195 56.287 -0.755 0.000 0.798 112 K CB 2.008 33.613 32.500 -1.492 0.000 1.238 112 K HN 0.346 nan 8.250 nan 0.000 0.428 113 Y N 2.214 122.155 120.300 -0.599 0.000 2.409 113 Y HA 0.514 5.074 4.550 0.017 0.000 0.339 113 Y C -0.543 174.978 175.900 -0.631 0.000 1.033 113 Y CA -0.455 57.433 58.100 -0.354 0.000 1.094 113 Y CB 1.160 39.506 38.460 -0.191 0.000 1.210 113 Y HN 0.375 nan 8.280 nan 0.000 0.456 114 F N -0.136 119.845 119.950 0.051 0.000 2.629 114 F HA 0.354 4.894 4.527 0.021 0.000 0.316 114 F C 0.662 176.499 175.800 0.060 0.000 1.081 114 F CA -1.186 56.830 58.000 0.026 0.000 0.954 114 F CB 1.952 40.958 39.000 0.010 0.000 1.337 114 F HN 0.556 nan 8.300 nan 0.000 0.474 115 E N -0.923 119.422 120.200 0.242 0.000 2.539 115 E HA 0.124 4.486 4.350 0.020 0.000 0.215 115 E C -0.767 175.921 176.600 0.147 0.000 0.965 115 E CA -0.045 56.449 56.400 0.158 0.000 1.019 115 E CB 1.054 30.811 29.700 0.096 0.000 1.059 115 E HN 0.443 nan 8.360 nan 0.000 0.496 116 D N 1.113 121.620 120.400 0.178 0.000 2.696 116 D HA 0.025 4.677 4.640 0.020 0.000 0.251 116 D C 0.144 176.488 176.300 0.074 0.000 1.188 116 D CA -0.274 53.794 54.000 0.113 0.000 0.876 116 D CB 2.050 42.907 40.800 0.097 0.000 1.334 116 D HN 0.115 nan 8.370 nan 0.000 0.540 117 E N 2.757 122.987 120.200 0.050 0.000 2.085 117 E HA -0.267 4.095 4.350 0.020 0.000 0.194 117 E C 1.519 178.033 176.600 -0.144 0.000 0.994 117 E CA 2.288 58.681 56.400 -0.011 0.000 0.801 117 E CB 0.136 29.845 29.700 0.016 0.000 0.743 117 E HN 0.674 nan 8.360 nan 0.000 0.453 118 D N 0.734 121.080 120.400 -0.090 0.000 2.123 118 D HA -0.226 4.426 4.640 0.020 0.000 0.196 118 D C 1.738 177.974 176.300 -0.106 0.000 0.992 118 D CA 1.559 55.499 54.000 -0.099 0.000 0.833 118 D CB -0.756 40.020 40.800 -0.041 0.000 0.954 118 D HN 0.218 nan 8.370 nan 0.000 0.455 119 D N -0.061 120.302 120.400 -0.061 0.000 2.117 119 D HA 0.015 4.667 4.640 0.020 0.000 0.197 119 D C 2.613 178.740 176.300 -0.289 0.000 0.987 119 D CA 1.508 55.500 54.000 -0.013 0.000 0.829 119 D CB -0.548 40.362 40.800 0.183 0.000 0.961 119 D HN 0.473 nan 8.370 nan 0.000 0.460 120 A N 0.944 123.333 122.820 -0.718 0.000 1.883 120 A HA -0.151 4.181 4.320 0.020 0.000 0.217 120 A C 2.424 179.662 177.584 -0.576 0.000 1.186 120 A CA 1.092 52.343 52.037 -1.309 0.000 0.624 120 A CB -0.834 17.718 19.000 -0.746 0.000 0.822 120 A HN 0.210 nan 8.150 nan 0.000 0.444 121 L N -0.912 120.026 121.223 -0.475 0.000 2.093 121 L HA -0.153 4.199 4.340 0.020 0.000 0.208 121 L C 2.625 179.324 176.870 -0.284 0.000 1.085 121 L CA 1.751 56.303 54.840 -0.481 0.000 0.755 121 L CB -0.456 41.297 42.059 -0.510 0.000 0.904 121 L HN 0.459 nan 8.230 nan 0.000 0.435 122 K N -0.198 120.133 120.400 -0.115 0.000 2.057 122 K HA -0.263 4.069 4.320 0.020 0.000 0.207 122 K C 2.140 178.828 176.600 0.146 0.000 1.049 122 K CA 1.809 58.141 56.287 0.075 0.000 0.931 122 K CB -0.299 32.269 32.500 0.113 0.000 0.714 122 K HN 0.273 nan 8.250 nan 0.000 0.440 123 W N 1.519 122.786 121.300 -0.056 0.000 2.358 123 W HA -0.149 4.518 4.660 0.012 0.000 0.303 123 W C 1.457 177.978 176.519 0.003 0.000 1.208 123 W CA 1.252 58.623 57.345 0.044 0.000 1.274 123 W CB -0.211 29.353 29.460 0.173 0.000 1.138 123 W HN 0.017 nan 8.180 nan 0.000 0.515 124 L N 0.360 121.514 121.223 -0.115 0.000 2.093 124 L HA -0.168 4.184 4.340 0.020 0.000 0.208 124 L C 2.641 179.403 176.870 -0.180 0.000 1.085 124 L CA 1.567 56.221 54.840 -0.310 0.000 0.755 124 L CB -0.785 40.973 42.059 -0.502 0.000 0.904 124 L HN -0.063 nan 8.230 nan 0.000 0.435 125 R N -0.634 119.725 120.500 -0.235 0.000 2.075 125 R HA -0.033 4.319 4.340 0.020 0.000 0.226 125 R C 0.077 176.100 176.300 -0.462 0.000 1.114 125 R CA 1.163 57.119 56.100 -0.238 0.000 0.972 125 R CB -0.164 29.849 30.300 -0.477 0.000 0.869 125 R HN 0.137 nan 8.270 nan 0.000 0.437 126 Y N 0.000 120.288 120.300 -0.019 0.000 2.660 126 Y HA 0.000 4.561 4.550 0.018 0.000 0.201 126 Y CA 0.000 58.087 58.100 -0.022 0.000 1.940 126 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 126 Y HN 0.000 nan 8.280 nan 0.000 0.758