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 3gdr_1_C DATA FIRST_RESID 3 DATA SEQUENCE KATYKERAAT HPSPVAAKLF NIMHEKQTNL CASLDVRTTK ELLELVEALG DATA SEQUENCE PKICLLKTHV DILTDFSMEG TVKPLKALSA KYNFLLFENR KFADIGNTVK DATA SEQUENCE LQYSAGVYRI AEWADITNAH GVVGPGIVSG LKQAAEEVTK EPRGLLMLAE DATA SEQUENCE LSCKGSLATG EYTKGTVDIA KSDKDFVIGF IAQRDMGGRD EGYDWLIMTP DATA SEQUENCE GVGXXXXXXX XXXXXRTVDD VVSTGSDIII VGRGLFAKGR DAKVEGERYR DATA SEQUENCE KAGWEAYLRR CGQQ 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.577 176.600 -0.038 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.524 32.500 0.040 0.000 1.064 4 A N 0.866 123.654 122.820 -0.053 0.000 2.327 4 A HA 0.460 4.779 4.320 -0.002 0.000 0.255 4 A C 0.413 177.942 177.584 -0.092 0.000 1.099 4 A CA 0.121 52.110 52.037 -0.079 0.000 0.801 4 A CB 0.006 18.949 19.000 -0.096 0.000 1.062 4 A HN 0.689 nan 8.150 nan 0.000 0.496 5 T N -1.861 112.641 114.554 -0.086 0.000 2.766 5 T HA 0.244 4.593 4.350 -0.002 0.000 0.295 5 T C 0.763 175.432 174.700 -0.052 0.000 1.024 5 T CA 0.343 62.414 62.100 -0.048 0.000 1.018 5 T CB -0.013 68.859 68.868 0.007 0.000 1.002 5 T HN 0.423 nan 8.240 nan 0.000 0.532 6 Y N 0.446 120.823 120.300 0.129 0.000 2.181 6 Y HA -0.007 4.542 4.550 -0.002 0.000 0.288 6 Y C 2.699 178.577 175.900 -0.038 0.000 1.146 6 Y CA 1.272 59.383 58.100 0.020 0.000 1.164 6 Y CB -0.738 37.859 38.460 0.229 0.000 0.982 6 Y HN 0.742 nan 8.280 nan 0.000 0.515 7 K N 0.741 121.225 120.400 0.139 0.000 2.063 7 K HA -0.229 4.090 4.320 -0.002 0.000 0.208 7 K C 1.746 178.291 176.600 -0.091 0.000 1.048 7 K CA 1.986 58.212 56.287 -0.102 0.000 0.928 7 K CB -0.137 32.073 32.500 -0.483 0.000 0.713 7 K HN 0.392 nan 8.250 nan 0.000 0.442 8 E N 0.034 120.177 120.200 -0.095 0.000 2.072 8 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 8 E C 2.163 178.681 176.600 -0.137 0.000 0.985 8 E CA 1.104 57.444 56.400 -0.100 0.000 0.801 8 E CB 0.053 29.698 29.700 -0.091 0.000 0.750 8 E HN 0.289 nan 8.360 nan 0.000 0.452 9 R N 0.492 120.834 120.500 -0.264 0.000 2.115 9 R HA -0.052 4.287 4.340 -0.002 0.000 0.230 9 R C 2.303 178.453 176.300 -0.250 0.000 1.111 9 R CA 0.996 56.839 56.100 -0.429 0.000 0.976 9 R CB -0.232 29.421 30.300 -1.078 0.000 0.870 9 R HN 0.096 nan 8.270 nan 0.000 0.445 10 A N 1.194 123.937 122.820 -0.127 0.000 1.972 10 A HA -0.063 4.255 4.320 -0.002 0.000 0.219 10 A C 2.288 179.931 177.584 0.098 0.000 1.169 10 A CA 1.588 53.706 52.037 0.135 0.000 0.635 10 A CB -0.447 18.661 19.000 0.181 0.000 0.810 10 A HN 0.378 nan 8.150 nan 0.000 0.446 11 A N -0.721 122.116 122.820 0.028 0.000 2.067 11 A HA 0.065 4.384 4.320 -0.002 0.000 0.217 11 A C 2.180 179.777 177.584 0.021 0.000 1.156 11 A CA 2.040 54.091 52.037 0.022 0.000 0.683 11 A CB -0.639 18.357 19.000 -0.007 0.000 0.808 11 A HN 0.703 nan 8.150 nan 0.000 0.455 12 T N -4.544 110.017 114.554 0.013 0.000 2.971 12 T HA 0.171 4.520 4.350 -0.002 0.000 0.252 12 T C 0.648 175.357 174.700 0.014 0.000 1.022 12 T CA 0.070 62.166 62.100 -0.006 0.000 0.980 12 T CB -0.513 68.325 68.868 -0.051 0.000 1.044 12 T HN 0.441 nan 8.240 nan 0.000 0.501 13 H N 4.023 123.105 119.070 0.020 0.000 3.034 13 H HA 0.183 4.738 4.556 -0.002 0.000 0.324 13 H C -1.020 174.345 175.328 0.061 0.000 1.015 13 H CA -0.835 55.255 56.048 0.070 0.000 1.429 13 H CB 1.113 30.993 29.762 0.197 0.000 1.429 13 H HN 0.039 nan 8.280 nan 0.000 0.585 14 P HA -0.076 nan 4.420 nan 0.000 0.229 14 P C -0.017 177.384 177.300 0.170 0.000 1.160 14 P CA 0.487 63.589 63.100 0.004 0.000 0.777 14 P CB 0.505 32.149 31.700 -0.093 0.000 0.814 15 S N 0.580 116.546 115.700 0.442 0.000 2.422 15 S HA 0.361 4.830 4.470 -0.002 0.000 0.298 15 S C -1.743 172.983 174.600 0.210 0.000 1.118 15 S CA -1.745 56.648 58.200 0.322 0.000 1.083 15 S CB 1.055 64.439 63.200 0.307 0.000 0.971 15 S HN -0.198 nan 8.310 nan 0.000 0.478 16 P HA -0.113 nan 4.420 nan 0.000 0.216 16 P C 1.379 178.707 177.300 0.046 0.000 1.150 16 P CA 0.792 63.947 63.100 0.090 0.000 0.837 16 P CB 0.057 31.804 31.700 0.077 0.000 0.786 17 V N -0.150 119.773 119.914 0.016 0.000 2.427 17 V HA -0.200 3.919 4.120 -0.002 0.000 0.248 17 V C 2.452 178.469 176.094 -0.129 0.000 1.051 17 V CA 2.034 64.308 62.300 -0.044 0.000 1.048 17 V CB -1.823 29.962 31.823 -0.063 0.000 0.666 17 V HN 0.096 nan 8.190 nan 0.000 0.456 18 A N 0.455 123.159 122.820 -0.193 0.000 1.877 18 A HA -0.088 4.231 4.320 -0.002 0.000 0.216 18 A C 2.467 179.928 177.584 -0.204 0.000 1.186 18 A CA 2.093 53.875 52.037 -0.426 0.000 0.620 18 A CB -0.919 17.565 19.000 -0.859 0.000 0.822 18 A HN 0.562 nan 8.150 nan 0.000 0.443 19 A N -0.270 122.576 122.820 0.042 0.000 1.908 19 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 19 A C 2.159 179.822 177.584 0.132 0.000 1.181 19 A CA 2.133 54.293 52.037 0.205 0.000 0.627 19 A CB -0.491 18.616 19.000 0.179 0.000 0.818 19 A HN 0.564 nan 8.150 nan 0.000 0.445 20 K N -0.874 119.552 120.400 0.043 0.000 2.057 20 K HA -0.142 4.177 4.320 -0.002 0.000 0.207 20 K C 1.947 178.547 176.600 -0.000 0.000 1.049 20 K CA 1.538 57.842 56.287 0.028 0.000 0.931 20 K CB -0.289 32.215 32.500 0.006 0.000 0.714 20 K HN 0.344 nan 8.250 nan 0.000 0.440 21 L N 0.786 121.949 121.223 -0.099 0.000 2.017 21 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 21 L C 1.951 178.739 176.870 -0.136 0.000 1.073 21 L CA 1.689 56.423 54.840 -0.176 0.000 0.745 21 L CB -0.725 41.123 42.059 -0.352 0.000 0.894 21 L HN 0.104 nan 8.230 nan 0.000 0.432 22 F N 0.269 120.186 119.950 -0.056 0.000 2.161 22 F HA -0.252 4.274 4.527 -0.002 0.000 0.300 22 F C 2.642 178.486 175.800 0.073 0.000 1.089 22 F CA 1.752 59.744 58.000 -0.013 0.000 1.282 22 F CB -1.159 37.872 39.000 0.051 0.000 1.010 22 F HN 0.383 nan 8.300 nan 0.000 0.485 23 N N 0.829 119.689 118.700 0.266 0.000 2.142 23 N HA -0.177 4.562 4.740 -0.002 0.000 0.186 23 N C 2.014 177.637 175.510 0.188 0.000 1.023 23 N CA 1.331 54.519 53.050 0.230 0.000 0.852 23 N CB -0.149 38.435 38.487 0.161 0.000 0.998 23 N HN 0.268 nan 8.380 nan 0.000 0.424 24 I N 1.016 121.650 120.570 0.107 0.000 2.226 24 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 24 I C 2.454 178.596 176.117 0.042 0.000 1.100 24 I CA 1.046 62.383 61.300 0.062 0.000 1.374 24 I CB -0.165 37.858 38.000 0.038 0.000 1.057 24 I HN 0.179 nan 8.210 nan 0.000 0.413 25 M N -0.539 119.081 119.600 0.033 0.000 2.108 25 M HA -0.260 4.219 4.480 -0.002 0.000 0.261 25 M C 2.455 178.847 176.300 0.154 0.000 1.066 25 M CA 1.952 57.250 55.300 -0.002 0.000 1.107 25 M CB -0.756 31.700 32.600 -0.239 0.000 1.356 25 M HN 0.275 nan 8.290 nan 0.000 0.406 26 H N 0.521 119.730 119.070 0.232 0.000 2.326 26 H HA -0.096 4.460 4.556 -0.002 0.000 0.301 26 H C 1.762 177.171 175.328 0.136 0.000 1.081 26 H CA 2.120 58.372 56.048 0.341 0.000 1.334 26 H CB 0.009 29.966 29.762 0.325 0.000 1.385 26 H HN 0.396 nan 8.280 nan 0.000 0.504 27 E N 0.176 120.338 120.200 -0.063 0.000 2.077 27 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 27 E C 1.696 178.177 176.600 -0.198 0.000 0.989 27 E CA 1.211 57.523 56.400 -0.147 0.000 0.800 27 E CB 0.064 29.767 29.700 0.004 0.000 0.746 27 E HN 0.501 nan 8.360 nan 0.000 0.452 28 K N 0.317 120.608 120.400 -0.182 0.000 2.404 28 K HA 0.060 4.379 4.320 -0.002 0.000 0.194 28 K C -0.280 176.063 176.600 -0.428 0.000 1.023 28 K CA 0.010 56.169 56.287 -0.213 0.000 1.094 28 K CB 0.423 32.861 32.500 -0.103 0.000 0.841 28 K HN 0.050 nan 8.250 nan 0.000 0.523 29 Q N 0.922 120.281 119.800 -0.735 0.000 2.453 29 Q HA -0.189 4.150 4.340 -0.002 0.000 0.330 29 Q C -0.655 174.629 176.000 -1.193 0.000 1.417 29 Q CA 0.733 55.471 55.803 -1.775 0.000 0.902 29 Q CB -1.606 26.242 28.738 -1.483 0.000 1.154 29 Q HN 0.244 nan 8.270 nan 0.000 0.395 30 T N -0.175 114.086 114.554 -0.488 0.000 2.982 30 T HA 0.535 4.884 4.350 -0.002 0.000 0.321 30 T C -0.722 174.050 174.700 0.121 0.000 1.229 30 T CA -0.344 61.744 62.100 -0.019 0.000 1.044 30 T CB 0.936 69.764 68.868 -0.067 0.000 1.184 30 T HN 0.392 nan 8.240 nan 0.000 0.477 31 N N 3.533 122.348 118.700 0.193 0.000 2.365 31 N HA 0.245 4.984 4.740 -0.002 0.000 0.257 31 N C -0.661 174.889 175.510 0.067 0.000 1.287 31 N CA -0.504 52.581 53.050 0.058 0.000 0.882 31 N CB 0.173 38.722 38.487 0.103 0.000 1.250 31 N HN 0.390 nan 8.380 nan 0.000 0.507 32 L N 0.969 122.233 121.223 0.068 0.000 2.276 32 L HA 0.495 4.834 4.340 -0.002 0.000 0.286 32 L C -0.622 176.254 176.870 0.010 0.000 1.061 32 L CA -0.897 53.977 54.840 0.057 0.000 0.807 32 L CB 0.843 42.944 42.059 0.069 0.000 1.177 32 L HN 0.390 nan 8.230 nan 0.000 0.429 33 C N 5.722 125.032 119.300 0.016 0.000 2.322 33 C HA 0.880 5.339 4.460 -0.002 0.000 0.324 33 C C 0.343 175.330 174.990 -0.004 0.000 1.284 33 C CA -0.496 58.531 59.018 0.015 0.000 1.606 33 C CB -0.145 27.636 27.740 0.067 0.000 2.251 33 C HN 1.035 nan 8.230 nan 0.000 0.502 34 A N 4.812 127.606 122.820 -0.042 0.000 2.260 34 A HA 0.618 4.937 4.320 -0.002 0.000 0.308 34 A C 0.131 177.715 177.584 0.001 0.000 1.254 34 A CA -0.027 51.981 52.037 -0.047 0.000 0.874 34 A CB 0.680 19.616 19.000 -0.107 0.000 1.153 34 A HN 1.128 nan 8.150 nan 0.000 0.527 35 S N 3.244 118.978 115.700 0.056 0.000 2.434 35 S HA 0.521 4.990 4.470 -0.002 0.000 0.318 35 S C -0.583 174.110 174.600 0.155 0.000 1.062 35 S CA -0.504 57.779 58.200 0.138 0.000 1.116 35 S CB -0.588 62.704 63.200 0.153 0.000 0.977 35 S HN 0.553 nan 8.310 nan 0.000 0.480 36 L N 5.674 126.951 121.223 0.090 0.000 2.297 36 L HA 0.419 4.758 4.340 -0.002 0.000 0.277 36 L C -0.259 176.545 176.870 -0.109 0.000 1.040 36 L CA -0.707 54.069 54.840 -0.107 0.000 0.867 36 L CB 0.832 42.733 42.059 -0.264 0.000 1.244 36 L HN 0.611 nan 8.230 nan 0.000 0.433 37 D N 3.275 123.524 120.400 -0.251 0.000 2.639 37 D HA 0.235 4.873 4.640 -0.002 0.000 0.233 37 D C 0.084 176.296 176.300 -0.147 0.000 1.161 37 D CA -0.275 53.481 54.000 -0.406 0.000 1.003 37 D CB 0.720 41.082 40.800 -0.729 0.000 1.034 37 D HN 0.191 nan 8.370 nan 0.000 0.514 38 V N -1.095 118.745 119.914 -0.124 0.000 3.096 38 V HA 0.475 4.593 4.120 -0.002 0.000 0.319 38 V C 1.564 177.635 176.094 -0.038 0.000 1.082 38 V CA -1.144 61.104 62.300 -0.085 0.000 1.022 38 V CB 2.108 33.837 31.823 -0.158 0.000 1.103 38 V HN 0.260 nan 8.190 nan 0.000 0.455 39 R N 0.242 120.731 120.500 -0.019 0.000 2.127 39 R HA 0.112 4.451 4.340 -0.002 0.000 0.217 39 R C 0.791 177.098 176.300 0.011 0.000 1.074 39 R CA 1.187 57.288 56.100 0.002 0.000 0.991 39 R CB 0.086 30.390 30.300 0.006 0.000 0.895 39 R HN 1.011 nan 8.270 nan 0.000 0.450 40 T N -3.720 110.831 114.554 -0.005 0.000 2.908 40 T HA 0.245 4.594 4.350 -0.002 0.000 0.290 40 T C 0.720 175.412 174.700 -0.014 0.000 1.034 40 T CA -0.777 61.322 62.100 -0.001 0.000 1.010 40 T CB 2.005 70.868 68.868 -0.008 0.000 1.068 40 T HN -0.138 nan 8.240 nan 0.000 0.481 41 T N 0.864 115.412 114.554 -0.010 0.000 2.788 41 T HA -0.075 4.274 4.350 -0.002 0.000 0.268 41 T C 1.814 176.489 174.700 -0.042 0.000 1.044 41 T CA 1.497 63.579 62.100 -0.029 0.000 1.139 41 T CB -0.308 68.530 68.868 -0.050 0.000 0.867 41 T HN 0.747 nan 8.240 nan 0.000 0.454 42 K N 0.964 121.342 120.400 -0.037 0.000 2.032 42 K HA -0.162 4.157 4.320 -0.002 0.000 0.209 42 K C 2.219 178.791 176.600 -0.046 0.000 1.048 42 K CA 1.593 57.858 56.287 -0.037 0.000 0.927 42 K CB -0.031 32.452 32.500 -0.028 0.000 0.712 42 K HN 0.414 nan 8.250 nan 0.000 0.441 43 E N 0.457 120.625 120.200 -0.054 0.000 2.077 43 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 43 E C 2.027 178.556 176.600 -0.119 0.000 0.989 43 E CA 1.174 57.525 56.400 -0.081 0.000 0.800 43 E CB -0.146 29.502 29.700 -0.086 0.000 0.746 43 E HN 0.202 nan 8.360 nan 0.000 0.452 44 L N 1.137 122.295 121.223 -0.109 0.000 1.989 44 L HA -0.197 4.142 4.340 -0.002 0.000 0.211 44 L C 2.081 178.897 176.870 -0.090 0.000 1.071 44 L CA 1.662 56.431 54.840 -0.118 0.000 0.749 44 L CB -0.376 41.640 42.059 -0.071 0.000 0.890 44 L HN 0.121 nan 8.230 nan 0.000 0.431 45 L N -0.728 120.461 121.223 -0.056 0.000 2.083 45 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 45 L C 2.544 179.397 176.870 -0.029 0.000 1.083 45 L CA 1.562 56.386 54.840 -0.027 0.000 0.752 45 L CB -0.770 41.277 42.059 -0.020 0.000 0.899 45 L HN 0.394 nan 8.230 nan 0.000 0.433 46 E N 0.317 120.488 120.200 -0.047 0.000 2.077 46 E HA -0.213 4.135 4.350 -0.002 0.000 0.193 46 E C 2.343 178.900 176.600 -0.071 0.000 0.989 46 E CA 1.080 57.453 56.400 -0.045 0.000 0.800 46 E CB -0.158 29.515 29.700 -0.045 0.000 0.746 46 E HN 0.483 nan 8.360 nan 0.000 0.452 47 L N 0.627 121.780 121.223 -0.116 0.000 2.093 47 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 47 L C 2.469 179.246 176.870 -0.156 0.000 1.085 47 L CA 0.562 55.308 54.840 -0.156 0.000 0.755 47 L CB -0.284 41.612 42.059 -0.273 0.000 0.904 47 L HN 0.033 nan 8.230 nan 0.000 0.435 48 V N -0.200 119.635 119.914 -0.131 0.000 2.515 48 V HA -0.245 3.874 4.120 -0.002 0.000 0.250 48 V C 2.458 178.485 176.094 -0.113 0.000 1.058 48 V CA 1.718 63.940 62.300 -0.130 0.000 1.064 48 V CB -0.362 31.454 31.823 -0.012 0.000 0.675 48 V HN 0.408 nan 8.190 nan 0.000 0.461 49 E N 0.992 121.162 120.200 -0.051 0.000 2.051 49 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 49 E C 2.149 178.617 176.600 -0.219 0.000 0.991 49 E CA 1.725 58.102 56.400 -0.038 0.000 0.799 49 E CB -0.435 29.288 29.700 0.037 0.000 0.748 49 E HN 0.516 nan 8.360 nan 0.000 0.449 50 A N -0.167 122.556 122.820 -0.161 0.000 1.968 50 A HA -0.014 4.305 4.320 -0.002 0.000 0.217 50 A C 2.135 179.593 177.584 -0.210 0.000 1.169 50 A CA 1.064 53.006 52.037 -0.158 0.000 0.638 50 A CB -0.360 18.587 19.000 -0.088 0.000 0.812 50 A HN 0.318 nan 8.150 nan 0.000 0.446 51 L N -1.087 119.993 121.223 -0.237 0.000 2.477 51 L HA 0.110 4.449 4.340 -0.002 0.000 0.220 51 L C 2.641 179.310 176.870 -0.336 0.000 1.106 51 L CA 0.426 55.120 54.840 -0.243 0.000 0.851 51 L CB -0.474 41.452 42.059 -0.221 0.000 0.994 51 L HN 0.440 nan 8.230 nan 0.000 0.462 52 G N 1.854 110.373 108.800 -0.469 0.000 2.574 52 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.220 52 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.220 52 G C -0.745 174.040 174.900 -0.191 0.000 1.173 52 G CA 1.011 45.863 45.100 -0.413 0.000 0.772 52 G HN 0.307 nan 8.290 nan 0.000 0.585 53 P HA -0.004 nan 4.420 nan 0.000 0.222 53 P C 1.529 178.805 177.300 -0.039 0.000 1.147 53 P CA 1.114 64.185 63.100 -0.048 0.000 0.790 53 P CB 0.167 31.827 31.700 -0.067 0.000 0.780 54 K N -0.737 119.611 120.400 -0.088 0.000 2.358 54 K HA 0.232 4.551 4.320 -0.002 0.000 0.197 54 K C 1.123 177.690 176.600 -0.055 0.000 1.025 54 K CA 0.007 56.258 56.287 -0.061 0.000 1.104 54 K CB 0.123 32.594 32.500 -0.049 0.000 0.855 54 K HN 0.347 nan 8.250 nan 0.000 0.531 55 I N -2.779 117.744 120.570 -0.078 0.000 2.797 55 I HA 0.310 4.479 4.170 -0.002 0.000 0.307 55 I C 1.174 177.292 176.117 0.002 0.000 1.033 55 I CA -1.059 60.195 61.300 -0.075 0.000 1.071 55 I CB 1.957 39.843 38.000 -0.190 0.000 1.255 55 I HN -0.097 nan 8.210 nan 0.000 0.445 56 C N 2.481 121.786 119.300 0.009 0.000 3.019 56 C HA 0.640 5.099 4.460 -0.002 0.000 0.295 56 C C 0.076 175.122 174.990 0.093 0.000 1.256 56 C CA -0.192 58.854 59.018 0.046 0.000 1.706 56 C CB -0.353 27.367 27.740 -0.034 0.000 2.153 56 C HN 0.739 nan 8.230 nan 0.000 0.618 57 L N 0.633 121.887 121.223 0.052 0.000 2.505 57 L HA 0.773 5.112 4.340 -0.002 0.000 0.259 57 L C -1.500 175.389 176.870 0.031 0.000 0.952 57 L CA -0.631 54.268 54.840 0.098 0.000 0.840 57 L CB 1.987 44.086 42.059 0.067 0.000 1.358 57 L HN 0.239 nan 8.230 nan 0.000 0.409 58 L N 3.885 125.164 121.223 0.095 0.000 2.325 58 L HA 0.581 4.920 4.340 -0.002 0.000 0.281 58 L C -0.800 176.130 176.870 0.100 0.000 1.004 58 L CA -0.187 54.656 54.840 0.004 0.000 0.823 58 L CB 1.260 43.284 42.059 -0.059 0.000 1.236 58 L HN 0.702 nan 8.230 nan 0.000 0.415 59 K N 3.707 124.119 120.400 0.020 0.000 2.264 59 K HA 0.447 4.766 4.320 -0.002 0.000 0.277 59 K C -0.456 176.047 176.600 -0.162 0.000 1.067 59 K CA -0.348 55.839 56.287 -0.166 0.000 0.900 59 K CB 0.626 32.964 32.500 -0.270 0.000 1.124 59 K HN 0.818 nan 8.250 nan 0.000 0.469 60 T N 1.151 115.600 114.554 -0.174 0.000 2.918 60 T HA 0.300 4.649 4.350 -0.002 0.000 0.283 60 T C -0.302 174.207 174.700 -0.318 0.000 1.001 60 T CA -0.617 61.455 62.100 -0.047 0.000 1.041 60 T CB 0.923 69.882 68.868 0.152 0.000 1.028 60 T HN 0.636 nan 8.240 nan 0.000 0.511 61 H N 0.822 119.854 119.070 -0.064 0.000 2.429 61 H HA 0.349 4.904 4.556 -0.002 0.000 0.231 61 H C 1.162 176.432 175.328 -0.098 0.000 1.416 61 H CA -0.576 55.407 56.048 -0.109 0.000 1.443 61 H CB 0.413 30.114 29.762 -0.102 0.000 1.591 61 H HN 0.543 nan 8.280 nan 0.000 0.507 62 V N -1.914 117.963 119.914 -0.062 0.000 2.720 62 V HA -0.158 3.960 4.120 -0.002 0.000 0.256 62 V C 1.402 177.314 176.094 -0.304 0.000 1.082 62 V CA 1.616 63.824 62.300 -0.153 0.000 1.101 62 V CB 0.164 31.791 31.823 -0.327 0.000 0.693 62 V HN 0.446 nan 8.190 nan 0.000 0.479 63 D N 1.359 121.556 120.400 -0.340 0.000 2.350 63 D HA 0.004 4.643 4.640 -0.002 0.000 0.216 63 D C 1.806 178.061 176.300 -0.075 0.000 0.968 63 D CA 1.874 55.708 54.000 -0.276 0.000 0.894 63 D CB 0.109 40.763 40.800 -0.244 0.000 0.909 63 D HN 0.803 nan 8.370 nan 0.000 0.520 64 I N -2.728 117.827 120.570 -0.026 0.000 4.018 64 I HA 0.179 4.348 4.170 -0.002 0.000 0.337 64 I C 0.340 176.482 176.117 0.040 0.000 1.327 64 I CA -0.268 61.038 61.300 0.010 0.000 1.100 64 I CB 0.155 38.153 38.000 -0.003 0.000 1.025 64 I HN -0.276 nan 8.210 nan 0.000 0.396 65 L N 2.403 123.670 121.223 0.074 0.000 2.416 65 L HA 0.160 4.499 4.340 -0.002 0.000 0.272 65 L C 1.691 178.640 176.870 0.131 0.000 1.161 65 L CA 0.094 55.002 54.840 0.114 0.000 0.845 65 L CB 1.497 43.674 42.059 0.195 0.000 1.119 65 L HN 0.342 nan 8.230 nan 0.000 0.464 66 T N -3.367 111.244 114.554 0.095 0.000 3.057 66 T HA 0.014 4.363 4.350 -0.002 0.000 0.254 66 T C 0.415 175.171 174.700 0.093 0.000 1.094 66 T CA 0.284 62.435 62.100 0.085 0.000 1.088 66 T CB -0.140 68.758 68.868 0.050 0.000 0.934 66 T HN 0.688 nan 8.240 nan 0.000 0.497 67 D N 0.256 120.716 120.400 0.100 0.000 2.895 67 D HA 0.223 4.862 4.640 -0.002 0.000 0.350 67 D C -0.443 175.906 176.300 0.081 0.000 1.389 67 D CA -1.033 53.010 54.000 0.071 0.000 0.812 67 D CB -1.096 39.715 40.800 0.020 0.000 1.164 67 D HN 0.357 nan 8.370 nan 0.000 0.455 68 F N 2.500 122.474 119.950 0.040 0.000 2.529 68 F HA 0.417 4.944 4.527 -0.001 0.000 0.365 68 F C 0.132 175.920 175.800 -0.020 0.000 1.102 68 F CA 0.151 58.177 58.000 0.043 0.000 1.271 68 F CB 0.762 39.883 39.000 0.201 0.000 1.120 68 F HN 0.135 nan 8.300 nan 0.000 0.579 69 S N 5.458 120.532 115.700 -1.043 0.000 2.537 69 S HA 0.320 4.789 4.470 -0.002 0.000 0.271 69 S C 0.082 174.146 174.600 -0.893 0.000 1.148 69 S CA -0.984 56.776 58.200 -0.732 0.000 0.868 69 S CB 1.489 64.492 63.200 -0.328 0.000 1.115 69 S HN 0.774 nan 8.310 nan 0.000 0.461 70 M N 1.374 120.659 119.600 -0.525 0.000 2.159 70 M HA 0.090 4.568 4.480 -0.002 0.000 0.263 70 M C 1.869 178.002 176.300 -0.278 0.000 1.063 70 M CA 1.877 56.974 55.300 -0.338 0.000 1.110 70 M CB -0.874 31.661 32.600 -0.109 0.000 1.374 70 M HN 0.934 nan 8.290 nan 0.000 0.411 71 E N -1.209 118.855 120.200 -0.226 0.000 2.122 71 E HA 0.057 4.406 4.350 -0.002 0.000 0.190 71 E C 1.851 178.344 176.600 -0.178 0.000 0.977 71 E CA 1.414 57.715 56.400 -0.164 0.000 0.820 71 E CB -0.493 29.137 29.700 -0.117 0.000 0.770 71 E HN 0.470 nan 8.360 nan 0.000 0.462 72 G N -1.506 107.161 108.800 -0.222 0.000 2.662 72 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.212 72 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.212 72 G C 1.334 176.099 174.900 -0.225 0.000 1.141 72 G CA 0.859 45.844 45.100 -0.191 0.000 0.797 72 G HN 0.255 nan 8.290 nan 0.000 0.531 73 T N 0.013 114.356 114.554 -0.353 0.000 3.205 73 T HA 0.064 4.413 4.350 -0.002 0.000 0.238 73 T C 2.440 176.930 174.700 -0.350 0.000 0.974 73 T CA 0.584 62.474 62.100 -0.350 0.000 1.246 73 T CB -0.189 68.388 68.868 -0.485 0.000 1.007 73 T HN -0.070 nan 8.240 nan 0.000 0.414 74 V N 2.409 122.027 119.914 -0.493 0.000 2.295 74 V HA -0.173 3.946 4.120 -0.002 0.000 0.246 74 V C 2.554 178.502 176.094 -0.243 0.000 1.049 74 V CA 1.917 63.937 62.300 -0.467 0.000 1.024 74 V CB -0.574 30.903 31.823 -0.577 0.000 0.648 74 V HN 0.417 nan 8.190 nan 0.000 0.447 75 K N 0.776 121.061 120.400 -0.192 0.000 1.991 75 K HA -0.163 4.156 4.320 -0.002 0.000 0.212 75 K C -0.092 176.455 176.600 -0.088 0.000 1.049 75 K CA 2.076 58.296 56.287 -0.112 0.000 0.932 75 K CB -1.185 31.255 32.500 -0.099 0.000 0.717 75 K HN 0.440 nan 8.250 nan 0.000 0.441 76 P HA -0.146 nan 4.420 nan 0.000 0.223 76 P C 1.395 178.677 177.300 -0.030 0.000 1.151 76 P CA 0.845 63.911 63.100 -0.056 0.000 0.787 76 P CB 0.078 31.744 31.700 -0.057 0.000 0.788 77 L N 0.159 121.350 121.223 -0.053 0.000 2.072 77 L HA -0.035 4.304 4.340 -0.002 0.000 0.205 77 L C 2.274 179.152 176.870 0.014 0.000 1.079 77 L CA 1.896 56.739 54.840 0.003 0.000 0.752 77 L CB -0.973 41.052 42.059 -0.055 0.000 0.906 77 L HN -0.242 nan 8.230 nan 0.000 0.436 78 K N -0.297 120.089 120.400 -0.023 0.000 2.148 78 K HA 0.005 4.324 4.320 -0.002 0.000 0.204 78 K C 2.068 178.628 176.600 -0.067 0.000 1.050 78 K CA 1.226 57.499 56.287 -0.023 0.000 0.942 78 K CB -0.679 31.821 32.500 0.000 0.000 0.724 78 K HN 0.397 nan 8.250 nan 0.000 0.446 79 A N 1.412 124.199 122.820 -0.055 0.000 1.902 79 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 79 A C 2.341 179.874 177.584 -0.085 0.000 1.181 79 A CA 1.112 53.109 52.037 -0.068 0.000 0.623 79 A CB -0.602 18.368 19.000 -0.050 0.000 0.818 79 A HN 0.169 nan 8.150 nan 0.000 0.443 80 L N -0.640 120.573 121.223 -0.016 0.000 2.046 80 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 80 L C 2.938 179.727 176.870 -0.135 0.000 1.077 80 L CA 1.507 56.407 54.840 0.100 0.000 0.747 80 L CB -0.409 41.840 42.059 0.317 0.000 0.896 80 L HN 0.518 nan 8.230 nan 0.000 0.432 81 S N -0.277 115.147 115.700 -0.460 0.000 2.382 81 S HA -0.189 4.280 4.470 -0.002 0.000 0.228 81 S C 2.078 176.312 174.600 -0.611 0.000 1.027 81 S CA 1.290 58.802 58.200 -1.147 0.000 0.991 81 S CB -0.055 62.770 63.200 -0.625 0.000 0.823 81 S HN 0.432 nan 8.310 nan 0.000 0.469 82 A N 1.253 123.884 122.820 -0.316 0.000 1.897 82 A HA 0.022 4.341 4.320 -0.002 0.000 0.215 82 A C 2.142 179.606 177.584 -0.199 0.000 1.181 82 A CA 1.610 53.524 52.037 -0.205 0.000 0.620 82 A CB -0.657 18.261 19.000 -0.137 0.000 0.821 82 A HN 0.635 nan 8.150 nan 0.000 0.443 83 K N -1.666 118.588 120.400 -0.242 0.000 2.026 83 K HA -0.154 4.165 4.320 -0.002 0.000 0.208 83 K C 1.250 177.620 176.600 -0.383 0.000 1.048 83 K CA 1.721 57.795 56.287 -0.354 0.000 0.929 83 K CB -0.260 31.927 32.500 -0.521 0.000 0.713 83 K HN 0.510 nan 8.250 nan 0.000 0.439 84 Y N 0.336 120.631 120.300 -0.009 0.000 2.457 84 Y HA 0.165 4.712 4.550 -0.004 0.000 0.263 84 Y C -0.052 175.902 175.900 0.090 0.000 1.164 84 Y CA -0.188 57.972 58.100 0.101 0.000 1.274 84 Y CB 0.027 38.666 38.460 0.298 0.000 1.097 84 Y HN 0.217 nan 8.280 nan 0.000 0.523 85 N N 1.072 119.788 118.700 0.026 0.000 2.568 85 N HA -0.217 4.522 4.740 -0.002 0.000 0.277 85 N C -1.432 174.143 175.510 0.109 0.000 1.200 85 N CA 0.772 53.819 53.050 -0.005 0.000 0.702 85 N CB -1.419 37.090 38.487 0.037 0.000 0.889 85 N HN 0.364 nan 8.380 nan 0.000 0.546 86 F N -0.710 119.278 119.950 0.064 0.000 2.645 86 F HA 0.730 5.255 4.527 -0.003 0.000 0.310 86 F C -0.708 175.123 175.800 0.052 0.000 1.102 86 F CA -1.332 56.696 58.000 0.047 0.000 0.952 86 F CB 0.916 39.948 39.000 0.053 0.000 1.326 86 F HN -0.064 nan 8.300 nan 0.000 0.456 87 L N 2.029 123.433 121.223 0.302 0.000 2.400 87 L HA 0.608 4.947 4.340 -0.002 0.000 0.264 87 L C -0.643 176.436 176.870 0.349 0.000 1.061 87 L CA -1.208 53.754 54.840 0.203 0.000 0.799 87 L CB 1.648 43.763 42.059 0.093 0.000 1.240 87 L HN 0.599 nan 8.230 nan 0.000 0.461 88 L N 1.457 122.849 121.223 0.282 0.000 2.322 88 L HA 0.425 4.763 4.340 -0.002 0.000 0.281 88 L C -1.089 175.975 176.870 0.324 0.000 1.014 88 L CA -0.331 54.722 54.840 0.354 0.000 0.815 88 L CB 1.729 44.048 42.059 0.433 0.000 1.247 88 L HN 0.326 nan 8.230 nan 0.000 0.421 89 F N 3.570 123.586 119.950 0.111 0.000 2.500 89 F HA 0.443 4.970 4.527 -0.002 0.000 0.349 89 F C -0.186 175.610 175.800 -0.007 0.000 1.127 89 F CA -1.272 56.735 58.000 0.013 0.000 0.998 89 F CB 1.283 40.268 39.000 -0.025 0.000 1.237 89 F HN 0.420 nan 8.300 nan 0.000 0.439 90 E N 3.819 124.016 120.200 -0.005 0.000 2.283 90 E HA 0.175 4.523 4.350 -0.002 0.000 0.278 90 E C 0.687 176.980 176.600 -0.511 0.000 1.027 90 E CA 0.101 56.365 56.400 -0.227 0.000 0.843 90 E CB 1.123 30.738 29.700 -0.141 0.000 1.062 90 E HN 0.703 nan 8.360 nan 0.000 0.401 91 N N 3.874 122.178 118.700 -0.660 0.000 2.104 91 N HA -0.208 4.531 4.740 -0.002 0.000 0.190 91 N C 0.149 175.401 175.510 -0.430 0.000 1.024 91 N CA 0.837 53.486 53.050 -0.668 0.000 0.853 91 N CB -0.022 38.032 38.487 -0.722 0.000 1.008 91 N HN 0.509 nan 8.380 nan 0.000 0.424 92 R N 1.227 121.469 120.500 -0.430 0.000 2.912 92 R HA -0.127 4.212 4.340 -0.002 0.000 0.308 92 R C -0.782 175.121 176.300 -0.661 0.000 0.787 92 R CA 0.638 56.403 56.100 -0.557 0.000 1.117 92 R CB -0.007 29.850 30.300 -0.737 0.000 0.893 92 R HN 0.262 nan 8.270 nan 0.000 0.401 93 K N 6.022 126.155 120.400 -0.446 0.000 2.150 93 K HA 0.079 4.398 4.320 -0.002 0.000 0.261 93 K C -0.662 175.792 176.600 -0.243 0.000 1.127 93 K CA -0.245 55.842 56.287 -0.334 0.000 0.989 93 K CB 0.275 32.650 32.500 -0.210 0.000 1.475 93 K HN 0.303 nan 8.250 nan 0.000 0.391 94 F N 1.471 121.397 119.950 -0.040 0.000 2.607 94 F HA -0.022 4.504 4.527 -0.002 0.000 0.374 94 F C 1.172 177.018 175.800 0.078 0.000 1.104 94 F CA 0.171 58.172 58.000 0.002 0.000 1.296 94 F CB 0.607 39.572 39.000 -0.058 0.000 1.085 94 F HN 0.499 nan 8.300 nan 0.000 0.584 95 A N 2.456 125.438 122.820 0.270 0.000 3.165 95 A HA 0.379 4.698 4.320 -0.002 0.000 0.212 95 A C -0.695 176.976 177.584 0.146 0.000 0.935 95 A CA -0.341 51.827 52.037 0.217 0.000 1.100 95 A CB -0.161 18.965 19.000 0.210 0.000 1.260 95 A HN 0.638 nan 8.150 nan 0.000 0.532 96 D N -0.308 120.176 120.400 0.141 0.000 2.759 96 D HA 0.649 5.288 4.640 -0.002 0.000 0.321 96 D C -0.669 175.674 176.300 0.071 0.000 1.267 96 D CA 0.008 54.065 54.000 0.095 0.000 0.933 96 D CB 2.200 43.058 40.800 0.097 0.000 1.431 96 D HN 0.464 nan 8.370 nan 0.000 0.504 97 I N -3.128 117.472 120.570 0.049 0.000 3.457 97 I HA 0.854 5.023 4.170 -0.002 0.000 0.307 97 I C 0.855 176.985 176.117 0.022 0.000 1.138 97 I CA -0.400 60.917 61.300 0.028 0.000 0.974 97 I CB 1.312 39.326 38.000 0.023 0.000 1.324 97 I HN 0.599 nan 8.210 nan 0.000 0.485 98 G N 1.927 110.733 108.800 0.010 0.000 2.641 98 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.254 98 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.254 98 G C 0.091 174.997 174.900 0.010 0.000 1.315 98 G CA 0.819 45.923 45.100 0.008 0.000 0.907 98 G HN 0.955 nan 8.290 nan 0.000 0.572 99 N N -0.494 118.213 118.700 0.012 0.000 2.205 99 N HA -0.059 4.680 4.740 -0.002 0.000 0.186 99 N C 2.496 178.023 175.510 0.028 0.000 1.015 99 N CA 2.121 55.180 53.050 0.015 0.000 0.862 99 N CB -0.299 38.197 38.487 0.014 0.000 0.986 99 N HN 0.596 nan 8.380 nan 0.000 0.429 100 T N -0.433 114.143 114.554 0.036 0.000 2.652 100 T HA -0.112 4.237 4.350 -0.002 0.000 0.267 100 T C 1.979 176.722 174.700 0.071 0.000 1.039 100 T CA 1.037 63.169 62.100 0.054 0.000 1.153 100 T CB -0.570 68.332 68.868 0.056 0.000 0.863 100 T HN 0.031 nan 8.240 nan 0.000 0.428 101 V N 1.086 121.035 119.914 0.059 0.000 2.427 101 V HA -0.130 3.989 4.120 -0.002 0.000 0.248 101 V C 2.345 178.440 176.094 0.001 0.000 1.051 101 V CA 1.670 64.002 62.300 0.054 0.000 1.048 101 V CB -0.373 31.464 31.823 0.024 0.000 0.666 101 V HN 0.456 nan 8.190 nan 0.000 0.456 102 K N -0.389 120.016 120.400 0.008 0.000 2.057 102 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 102 K C 1.994 178.619 176.600 0.042 0.000 1.049 102 K CA 1.632 57.932 56.287 0.021 0.000 0.931 102 K CB -0.267 32.238 32.500 0.008 0.000 0.714 102 K HN 0.407 nan 8.250 nan 0.000 0.440 103 L N 0.891 122.143 121.223 0.048 0.000 2.156 103 L HA -0.152 4.186 4.340 -0.002 0.000 0.208 103 L C 2.330 179.265 176.870 0.107 0.000 1.095 103 L CA 1.002 55.877 54.840 0.058 0.000 0.770 103 L CB -0.308 41.783 42.059 0.053 0.000 0.914 103 L HN 0.219 nan 8.230 nan 0.000 0.439 104 Q N -1.137 118.756 119.800 0.155 0.000 2.224 104 Q HA -0.220 4.118 4.340 -0.002 0.000 0.203 104 Q C 1.899 178.134 176.000 0.392 0.000 0.970 104 Q CA 1.497 57.465 55.803 0.274 0.000 0.865 104 Q CB -0.065 28.885 28.738 0.353 0.000 0.922 104 Q HN 0.476 nan 8.270 nan 0.000 0.445 105 Y N 0.188 120.488 120.300 -0.001 0.000 2.347 105 Y HA -0.036 4.512 4.550 -0.002 0.000 0.294 105 Y C 2.292 178.161 175.900 -0.051 0.000 1.117 105 Y CA 1.188 59.185 58.100 -0.172 0.000 1.184 105 Y CB -0.075 37.984 38.460 -0.668 0.000 1.047 105 Y HN 0.080 nan 8.280 nan 0.000 0.546 106 S N -0.153 115.467 115.700 -0.133 0.000 2.483 106 S HA 0.479 4.948 4.470 -0.002 0.000 0.221 106 S C 1.126 175.691 174.600 -0.057 0.000 1.030 106 S CA 0.108 58.179 58.200 -0.216 0.000 0.925 106 S CB -0.320 62.773 63.200 -0.179 0.000 0.795 106 S HN 0.400 nan 8.310 nan 0.000 0.511 107 A N 1.114 123.947 122.820 0.022 0.000 3.687 107 A HA 0.857 5.175 4.320 -0.002 0.000 0.164 107 A C 1.135 178.777 177.584 0.097 0.000 1.564 107 A CA -0.208 51.860 52.037 0.053 0.000 0.896 107 A CB -0.603 18.424 19.000 0.044 0.000 1.731 107 A HN 1.669 nan 8.150 nan 0.000 0.607 108 G N -2.426 106.423 108.800 0.081 0.000 2.698 108 G HA2 0.002 3.961 3.960 -0.002 0.000 0.233 108 G HA3 0.002 3.961 3.960 -0.002 0.000 0.233 108 G C 0.887 175.811 174.900 0.040 0.000 1.352 108 G CA 1.128 46.274 45.100 0.077 0.000 0.879 108 G HN 2.085 nan 8.290 nan 0.000 0.567 109 V N -3.444 116.431 119.914 -0.066 0.000 2.591 109 V HA 0.060 4.179 4.120 -0.002 0.000 0.249 109 V C 2.244 178.288 176.094 -0.084 0.000 1.053 109 V CA 2.483 64.693 62.300 -0.149 0.000 1.068 109 V CB -0.987 30.628 31.823 -0.347 0.000 0.689 109 V HN 0.771 nan 8.190 nan 0.000 0.462 110 Y N 0.825 121.194 120.300 0.115 0.000 2.337 110 Y HA 0.290 4.839 4.550 -0.003 0.000 0.293 110 Y C 1.762 177.895 175.900 0.389 0.000 1.123 110 Y CA 0.213 58.365 58.100 0.087 0.000 1.201 110 Y CB -0.494 37.871 38.460 -0.158 0.000 1.011 110 Y HN 0.189 nan 8.280 nan 0.000 0.545 111 R N 0.194 120.904 120.500 0.351 0.000 3.301 111 R HA -0.250 4.089 4.340 -0.002 0.000 0.249 111 R C 0.816 177.211 176.300 0.159 0.000 0.964 111 R CA 0.504 56.744 56.100 0.234 0.000 0.653 111 R CB -2.248 28.199 30.300 0.246 0.000 1.043 111 R HN 0.445 nan 8.270 nan 0.000 0.454 112 I N -0.386 120.207 120.570 0.039 0.000 2.185 112 I HA -0.383 3.786 4.170 -0.002 0.000 0.246 112 I C 2.620 178.305 176.117 -0.719 0.000 1.088 112 I CA 1.918 62.939 61.300 -0.465 0.000 1.347 112 I CB -0.371 37.574 38.000 -0.092 0.000 1.041 112 I HN 0.578 nan 8.210 nan 0.000 0.415 113 A N 0.118 122.534 122.820 -0.674 0.000 2.076 113 A HA -0.221 4.098 4.320 -0.002 0.000 0.220 113 A C 2.163 179.514 177.584 -0.388 0.000 1.160 113 A CA 1.621 53.157 52.037 -0.834 0.000 0.653 113 A CB -0.568 17.660 19.000 -1.286 0.000 0.801 113 A HN 0.506 nan 8.150 nan 0.000 0.455 114 E N -1.208 118.848 120.200 -0.239 0.000 2.274 114 E HA -0.120 4.229 4.350 -0.002 0.000 0.194 114 E C 1.575 178.247 176.600 0.121 0.000 0.996 114 E CA 1.171 57.565 56.400 -0.010 0.000 0.840 114 E CB -0.093 29.685 29.700 0.131 0.000 0.772 114 E HN 1.067 nan 8.360 nan 0.000 0.491 115 W N -1.318 120.014 121.300 0.053 0.000 2.701 115 W HA 0.484 5.145 4.660 0.001 0.000 0.254 115 W C 0.154 176.733 176.519 0.100 0.000 1.017 115 W CA -0.240 57.150 57.345 0.076 0.000 1.326 115 W CB -0.022 29.499 29.460 0.101 0.000 0.881 115 W HN -0.198 nan 8.180 nan 0.000 0.647 116 A N 3.183 125.741 122.820 -0.437 0.000 2.350 116 A HA 0.181 4.500 4.320 -0.002 0.000 0.293 116 A C 1.081 178.655 177.584 -0.017 0.000 1.231 116 A CA 0.158 52.048 52.037 -0.246 0.000 0.883 116 A CB 0.155 18.823 19.000 -0.552 0.000 1.133 116 A HN 0.169 nan 8.150 nan 0.000 0.533 117 D N 1.889 122.335 120.400 0.076 0.000 2.117 117 D HA -0.079 4.559 4.640 -0.002 0.000 0.197 117 D C 0.402 176.713 176.300 0.019 0.000 0.987 117 D CA 1.643 55.675 54.000 0.054 0.000 0.829 117 D CB 0.157 40.990 40.800 0.055 0.000 0.961 117 D HN 0.603 nan 8.370 nan 0.000 0.460 118 I N 0.066 120.652 120.570 0.028 0.000 2.608 118 I HA 0.175 4.344 4.170 -0.002 0.000 0.295 118 I C 0.052 176.222 176.117 0.089 0.000 1.049 118 I CA -0.453 60.812 61.300 -0.058 0.000 1.063 118 I CB 2.439 40.306 38.000 -0.222 0.000 1.248 118 I HN -0.136 nan 8.210 nan 0.000 0.424 119 T N 0.828 115.383 114.554 0.001 0.000 2.831 119 T HA 0.664 5.013 4.350 -0.002 0.000 0.287 119 T C -0.990 173.743 174.700 0.056 0.000 1.070 119 T CA -0.980 61.218 62.100 0.163 0.000 1.010 119 T CB 1.977 70.935 68.868 0.151 0.000 1.264 119 T HN 0.613 nan 8.240 nan 0.000 0.532 120 N N -0.651 118.149 118.700 0.167 0.000 2.321 120 N HA 0.745 5.484 4.740 -0.002 0.000 0.290 120 N C -1.537 173.995 175.510 0.037 0.000 1.212 120 N CA -1.034 52.039 53.050 0.039 0.000 0.767 120 N CB 1.838 40.378 38.487 0.089 0.000 1.494 120 N HN 1.139 nan 8.380 nan 0.000 0.479 121 A N -0.073 122.724 122.820 -0.037 0.000 2.539 121 A HA 0.531 4.850 4.320 -0.002 0.000 0.296 121 A C -1.390 176.166 177.584 -0.047 0.000 1.073 121 A CA -0.735 51.301 52.037 -0.002 0.000 0.700 121 A CB 0.986 20.016 19.000 0.050 0.000 1.296 121 A HN 0.745 nan 8.150 nan 0.000 0.405 122 H N 0.861 119.989 119.070 0.095 0.000 2.580 122 H HA 0.291 4.846 4.556 -0.002 0.000 0.322 122 H C 1.426 176.818 175.328 0.107 0.000 1.082 122 H CA 0.882 57.006 56.048 0.128 0.000 1.383 122 H CB 1.658 31.497 29.762 0.128 0.000 1.450 122 H HN 0.857 nan 8.280 nan 0.000 0.505 123 G N 2.579 111.500 108.800 0.202 0.000 2.744 123 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.211 123 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.211 123 G C 1.623 176.530 174.900 0.012 0.000 1.143 123 G CA 0.254 45.368 45.100 0.024 0.000 0.788 123 G HN 0.508 nan 8.290 nan 0.000 0.534 124 V N 1.650 121.672 119.914 0.180 0.000 2.380 124 V HA -0.229 3.890 4.120 -0.002 0.000 0.251 124 V C 2.963 179.112 176.094 0.093 0.000 1.063 124 V CA 2.399 64.817 62.300 0.196 0.000 1.055 124 V CB -0.168 31.826 31.823 0.284 0.000 0.657 124 V HN 0.377 nan 8.190 nan 0.000 0.455 125 V N -1.071 118.895 119.914 0.086 0.000 3.380 125 V HA 0.501 4.620 4.120 -0.002 0.000 0.268 125 V C 1.092 177.205 176.094 0.033 0.000 1.168 125 V CA 0.625 62.959 62.300 0.058 0.000 1.156 125 V CB -1.570 30.293 31.823 0.067 0.000 0.785 125 V HN 1.231 nan 8.190 nan 0.000 0.487 126 G N 0.024 108.834 108.800 0.017 0.000 2.710 126 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.668 126 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.668 126 G C -1.544 173.358 174.900 0.003 0.000 1.320 126 G CA -0.324 44.775 45.100 -0.001 0.000 0.860 126 G HN 0.278 nan 8.290 nan 0.000 0.538 127 P HA -0.046 nan 4.420 nan 0.000 0.220 127 P C 2.005 179.311 177.300 0.010 0.000 1.144 127 P CA 2.107 65.210 63.100 0.006 0.000 0.800 127 P CB -0.168 31.537 31.700 0.008 0.000 0.772 128 G N -0.289 108.516 108.800 0.008 0.000 2.462 128 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.220 128 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.220 128 G C 1.473 176.374 174.900 0.002 0.000 1.121 128 G CA 0.298 45.401 45.100 0.005 0.000 0.758 128 G HN 0.325 nan 8.290 nan 0.000 0.559 129 I N 0.102 120.679 120.570 0.012 0.000 2.439 129 I HA -0.086 4.083 4.170 -0.002 0.000 0.251 129 I C 2.569 178.687 176.117 0.002 0.000 1.139 129 I CA 0.575 61.880 61.300 0.008 0.000 1.438 129 I CB 0.149 38.171 38.000 0.037 0.000 1.085 129 I HN 0.062 nan 8.210 nan 0.000 0.427 130 V N 0.873 120.803 119.914 0.027 0.000 2.270 130 V HA -0.247 3.872 4.120 -0.002 0.000 0.245 130 V C 2.684 178.795 176.094 0.029 0.000 1.043 130 V CA 2.052 64.401 62.300 0.083 0.000 1.014 130 V CB -0.913 30.962 31.823 0.087 0.000 0.645 130 V HN 0.653 nan 8.190 nan 0.000 0.447 131 S N 0.937 116.630 115.700 -0.012 0.000 2.382 131 S HA -0.095 4.374 4.470 -0.002 0.000 0.228 131 S C 2.089 176.630 174.600 -0.098 0.000 1.027 131 S CA 1.429 59.592 58.200 -0.061 0.000 0.991 131 S CB -0.950 62.230 63.200 -0.034 0.000 0.823 131 S HN 0.539 nan 8.310 nan 0.000 0.469 132 G N 2.018 110.777 108.800 -0.068 0.000 2.404 132 G HA2 -0.005 3.953 3.960 -0.002 0.000 0.215 132 G HA3 -0.005 3.953 3.960 -0.002 0.000 0.215 132 G C 1.481 176.319 174.900 -0.104 0.000 1.174 132 G CA 0.851 45.908 45.100 -0.072 0.000 0.780 132 G HN 0.494 nan 8.290 nan 0.000 0.537 133 L N 0.148 121.293 121.223 -0.131 0.000 2.093 133 L HA -0.030 4.308 4.340 -0.002 0.000 0.208 133 L C 2.813 179.530 176.870 -0.254 0.000 1.085 133 L CA 1.369 56.102 54.840 -0.177 0.000 0.755 133 L CB -0.321 41.597 42.059 -0.234 0.000 0.904 133 L HN 0.233 nan 8.230 nan 0.000 0.435 134 K N 0.206 120.254 120.400 -0.587 0.000 2.057 134 K HA -0.266 4.053 4.320 -0.002 0.000 0.207 134 K C 2.193 178.497 176.600 -0.493 0.000 1.049 134 K CA 1.639 57.246 56.287 -1.133 0.000 0.931 134 K CB -0.028 31.901 32.500 -0.951 0.000 0.714 134 K HN 0.258 nan 8.250 nan 0.000 0.440 135 Q N -0.248 119.388 119.800 -0.272 0.000 2.084 135 Q HA -0.139 4.200 4.340 -0.002 0.000 0.202 135 Q C 1.890 177.831 176.000 -0.099 0.000 0.978 135 Q CA 1.483 57.195 55.803 -0.153 0.000 0.844 135 Q CB -0.132 28.544 28.738 -0.102 0.000 0.898 135 Q HN 0.438 nan 8.270 nan 0.000 0.426 136 A N 0.604 123.391 122.820 -0.055 0.000 1.933 136 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 136 A C 2.239 179.808 177.584 -0.025 0.000 1.175 136 A CA 1.604 53.637 52.037 -0.007 0.000 0.628 136 A CB -0.911 18.149 19.000 0.099 0.000 0.814 136 A HN 0.538 nan 8.150 nan 0.000 0.444 137 A N 0.080 122.928 122.820 0.048 0.000 1.877 137 A HA -0.197 4.122 4.320 -0.002 0.000 0.216 137 A C 1.914 179.481 177.584 -0.029 0.000 1.186 137 A CA 1.679 53.748 52.037 0.053 0.000 0.620 137 A CB -0.613 18.486 19.000 0.166 0.000 0.822 137 A HN 0.638 nan 8.150 nan 0.000 0.443 138 E N -0.205 119.952 120.200 -0.072 0.000 2.110 138 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 138 E C 1.881 178.453 176.600 -0.046 0.000 0.988 138 E CA 1.322 57.687 56.400 -0.057 0.000 0.804 138 E CB -0.206 29.446 29.700 -0.079 0.000 0.745 138 E HN 0.754 nan 8.360 nan 0.000 0.458 139 E N 0.354 120.522 120.200 -0.053 0.000 2.274 139 E HA -0.085 4.264 4.350 -0.002 0.000 0.194 139 E C 1.996 178.568 176.600 -0.046 0.000 0.996 139 E CA 0.596 56.969 56.400 -0.044 0.000 0.840 139 E CB 0.308 29.982 29.700 -0.044 0.000 0.772 139 E HN 0.075 nan 8.360 nan 0.000 0.491 140 V N 0.014 119.890 119.914 -0.062 0.000 2.500 140 V HA -0.000 4.119 4.120 -0.002 0.000 0.243 140 V C 1.113 177.180 176.094 -0.046 0.000 1.039 140 V CA 1.107 63.364 62.300 -0.071 0.000 1.053 140 V CB 0.860 32.601 31.823 -0.137 0.000 0.695 140 V HN 0.137 nan 8.190 nan 0.000 0.463 141 T N -0.968 113.564 114.554 -0.036 0.000 2.843 141 T HA 0.330 4.679 4.350 -0.002 0.000 0.302 141 T C 0.320 175.020 174.700 0.000 0.000 1.232 141 T CA -0.423 61.670 62.100 -0.013 0.000 1.009 141 T CB 2.054 70.917 68.868 -0.007 0.000 1.254 141 T HN 0.355 nan 8.240 nan 0.000 0.504 142 K N 0.890 121.295 120.400 0.008 0.000 2.379 142 K HA 0.297 4.616 4.320 -0.002 0.000 0.194 142 K C 0.243 176.858 176.600 0.025 0.000 1.031 142 K CA -0.220 56.076 56.287 0.014 0.000 1.037 142 K CB 0.305 32.811 32.500 0.011 0.000 0.824 142 K HN 0.334 nan 8.250 nan 0.000 0.516 143 E N 2.757 122.973 120.200 0.027 0.000 2.398 143 E HA 0.127 4.475 4.350 -0.002 0.000 0.263 143 E C -2.321 174.310 176.600 0.051 0.000 1.046 143 E CA -2.345 54.076 56.400 0.035 0.000 0.908 143 E CB 0.163 29.884 29.700 0.035 0.000 0.963 143 E HN 0.078 nan 8.360 nan 0.000 0.431 144 P HA 0.024 nan 4.420 nan 0.000 0.264 144 P C -0.333 177.016 177.300 0.082 0.000 1.193 144 P CA 0.517 63.657 63.100 0.068 0.000 0.763 144 P CB 0.548 32.277 31.700 0.048 0.000 0.810 145 R N 2.052 122.635 120.500 0.139 0.000 2.686 145 R HA 0.802 5.140 4.340 -0.002 0.000 0.283 145 R C -0.011 176.357 176.300 0.114 0.000 0.978 145 R CA -0.721 55.485 56.100 0.177 0.000 0.897 145 R CB 2.536 33.029 30.300 0.321 0.000 1.192 145 R HN 0.636 nan 8.270 nan 0.000 0.457 146 G N 0.901 109.618 108.800 -0.138 0.000 2.660 146 G HA2 0.607 4.566 3.960 -0.002 0.000 0.294 146 G HA3 0.607 4.566 3.960 -0.002 0.000 0.294 146 G C -1.936 172.538 174.900 -0.710 0.000 1.369 146 G CA -0.418 44.389 45.100 -0.489 0.000 0.912 146 G HN 0.333 nan 8.290 nan 0.000 0.479 147 L N 0.225 120.890 121.223 -0.929 0.000 2.386 147 L HA 0.760 5.099 4.340 -0.002 0.000 0.271 147 L C -1.064 175.505 176.870 -0.501 0.000 0.993 147 L CA -0.744 53.675 54.840 -0.701 0.000 0.819 147 L CB 1.871 43.435 42.059 -0.825 0.000 1.294 147 L HN 0.446 nan 8.230 nan 0.000 0.414 148 L N 5.009 125.990 121.223 -0.403 0.000 2.317 148 L HA 0.548 4.887 4.340 -0.002 0.000 0.281 148 L C -0.442 176.272 176.870 -0.259 0.000 1.024 148 L CA -0.699 53.913 54.840 -0.380 0.000 0.810 148 L CB 1.741 43.569 42.059 -0.386 0.000 1.240 148 L HN 0.530 nan 8.230 nan 0.000 0.427 149 M N 3.800 123.250 119.600 -0.249 0.000 2.264 149 M HA 0.325 4.804 4.480 -0.002 0.000 0.352 149 M C -0.238 176.100 176.300 0.063 0.000 1.173 149 M CA -0.523 54.740 55.300 -0.062 0.000 1.075 149 M CB 1.390 33.993 32.600 0.004 0.000 1.621 149 M HN 0.429 nan 8.290 nan 0.000 0.457 150 L N 2.889 124.138 121.223 0.042 0.000 2.384 150 L HA 0.168 4.507 4.340 -0.002 0.000 0.258 150 L C 1.424 178.395 176.870 0.168 0.000 1.266 150 L CA -0.340 54.540 54.840 0.067 0.000 1.162 150 L CB -0.292 41.734 42.059 -0.054 0.000 1.375 150 L HN 0.920 nan 8.230 nan 0.000 0.420 151 A N 2.468 125.370 122.820 0.136 0.000 1.929 151 A HA -0.004 4.315 4.320 -0.002 0.000 0.216 151 A C 0.818 178.447 177.584 0.076 0.000 1.176 151 A CA 0.969 53.035 52.037 0.049 0.000 0.628 151 A CB 0.087 18.951 19.000 -0.225 0.000 0.816 151 A HN 0.615 nan 8.150 nan 0.000 0.444 152 E N -0.253 119.983 120.200 0.060 0.000 2.302 152 E HA 0.479 4.828 4.350 -0.002 0.000 0.263 152 E C -1.447 175.182 176.600 0.048 0.000 0.897 152 E CA -0.342 56.084 56.400 0.044 0.000 0.809 152 E CB 1.557 31.263 29.700 0.010 0.000 1.270 152 E HN 0.324 nan 8.360 nan 0.000 0.410 153 L N 0.988 122.236 121.223 0.041 0.000 2.439 153 L HA 0.321 4.659 4.340 -0.002 0.000 0.259 153 L C 1.042 177.924 176.870 0.020 0.000 1.129 153 L CA -0.141 54.722 54.840 0.038 0.000 0.803 153 L CB 1.095 43.175 42.059 0.035 0.000 1.161 153 L HN 0.500 nan 8.230 nan 0.000 0.462 154 S N -1.015 114.698 115.700 0.022 0.000 2.523 154 S HA 0.063 4.532 4.470 -0.002 0.000 0.217 154 S C 0.345 174.948 174.600 0.005 0.000 0.996 154 S CA -0.571 57.638 58.200 0.014 0.000 0.921 154 S CB 0.068 63.281 63.200 0.021 0.000 0.829 154 S HN 0.773 nan 8.310 nan 0.000 0.495 155 C N 2.670 121.972 119.300 0.003 0.000 2.689 155 C HA 0.512 4.971 4.460 -0.002 0.000 0.409 155 C C 0.573 175.554 174.990 -0.016 0.000 1.293 155 C CA -1.552 57.462 59.018 -0.006 0.000 2.136 155 C CB -0.610 27.126 27.740 -0.006 0.000 2.719 155 C HN 0.407 nan 8.230 nan 0.000 0.644 156 K N 1.549 121.939 120.400 -0.017 0.000 2.472 156 K HA 0.366 4.684 4.320 -0.002 0.000 0.280 156 K C 1.350 177.933 176.600 -0.028 0.000 1.028 156 K CA 1.171 57.446 56.287 -0.020 0.000 1.045 156 K CB -0.235 32.254 32.500 -0.017 0.000 0.902 156 K HN 1.630 nan 8.250 nan 0.000 0.478 157 G N 2.617 111.399 108.800 -0.031 0.000 2.148 157 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.254 157 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.254 157 G C 0.007 174.873 174.900 -0.056 0.000 0.981 157 G CA 0.481 45.557 45.100 -0.039 0.000 0.670 157 G HN 0.863 nan 8.290 nan 0.000 0.528 158 S N -0.683 114.982 115.700 -0.059 0.000 2.563 158 S HA 0.471 4.940 4.470 -0.002 0.000 0.284 158 S C 1.248 175.777 174.600 -0.118 0.000 1.331 158 S CA 0.128 58.275 58.200 -0.088 0.000 1.047 158 S CB 1.202 64.361 63.200 -0.069 0.000 0.859 158 S HN 0.586 nan 8.310 nan 0.000 0.514 159 L N 0.829 121.936 121.223 -0.192 0.000 2.667 159 L HA 0.285 4.624 4.340 -0.002 0.000 0.232 159 L C 1.416 178.084 176.870 -0.337 0.000 1.138 159 L CA -0.107 54.598 54.840 -0.225 0.000 0.921 159 L CB -0.492 41.425 42.059 -0.238 0.000 1.180 159 L HN 0.871 nan 8.230 nan 0.000 0.487 160 A N 1.431 124.050 122.820 -0.335 0.000 3.048 160 A HA 0.389 4.708 4.320 -0.002 0.000 0.264 160 A C 0.585 178.165 177.584 -0.007 0.000 1.796 160 A CA 0.118 51.999 52.037 -0.259 0.000 1.445 160 A CB -0.991 17.947 19.000 -0.103 0.000 1.074 160 A HN 0.363 nan 8.150 nan 0.000 0.621 161 T N -3.582 110.985 114.554 0.022 0.000 2.864 161 T HA 0.725 5.073 4.350 -0.002 0.000 0.299 161 T C 0.871 175.609 174.700 0.064 0.000 1.166 161 T CA 0.222 62.343 62.100 0.036 0.000 1.007 161 T CB 1.211 70.079 68.868 -0.001 0.000 1.219 161 T HN 1.923 nan 8.240 nan 0.000 0.506 162 G N 1.667 110.487 108.800 0.033 0.000 2.672 162 G HA2 -0.413 3.546 3.960 -0.002 0.000 0.332 162 G HA3 -0.413 3.546 3.960 -0.002 0.000 0.332 162 G C 0.892 175.811 174.900 0.032 0.000 1.213 162 G CA 1.267 46.382 45.100 0.026 0.000 0.980 162 G HN 1.082 nan 8.290 nan 0.000 0.548 163 E N -0.399 119.825 120.200 0.040 0.000 2.204 163 E HA -0.030 4.319 4.350 -0.002 0.000 0.195 163 E C 2.117 178.738 176.600 0.034 0.000 0.990 163 E CA 2.015 58.432 56.400 0.028 0.000 0.821 163 E CB -0.364 29.355 29.700 0.030 0.000 0.750 163 E HN 0.604 nan 8.360 nan 0.000 0.477 164 Y N 0.245 120.526 120.300 -0.033 0.000 2.163 164 Y HA -0.206 4.343 4.550 -0.002 0.000 0.288 164 Y C 2.229 178.097 175.900 -0.053 0.000 1.136 164 Y CA 2.225 60.305 58.100 -0.032 0.000 1.147 164 Y CB -0.463 37.983 38.460 -0.024 0.000 0.987 164 Y HN 0.029 nan 8.280 nan 0.000 0.509 165 T N 0.499 115.105 114.554 0.087 0.000 2.746 165 T HA -0.211 4.137 4.350 -0.002 0.000 0.267 165 T C 1.864 176.459 174.700 -0.175 0.000 1.039 165 T CA 1.741 63.809 62.100 -0.052 0.000 1.142 165 T CB -0.280 68.564 68.868 -0.040 0.000 0.866 165 T HN 0.277 nan 8.240 nan 0.000 0.444 166 K N 0.703 121.033 120.400 -0.118 0.000 2.057 166 K HA -0.083 4.236 4.320 -0.002 0.000 0.207 166 K C 2.534 179.048 176.600 -0.143 0.000 1.049 166 K CA 1.480 57.696 56.287 -0.118 0.000 0.931 166 K CB -0.545 31.918 32.500 -0.062 0.000 0.714 166 K HN 0.362 nan 8.250 nan 0.000 0.440 167 G N -0.324 108.377 108.800 -0.165 0.000 2.422 167 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.218 167 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.218 167 G C 1.359 176.122 174.900 -0.228 0.000 1.140 167 G CA 1.180 46.170 45.100 -0.182 0.000 0.775 167 G HN 0.328 nan 8.290 nan 0.000 0.545 168 T N 0.749 115.115 114.554 -0.314 0.000 2.777 168 T HA -0.081 4.268 4.350 -0.002 0.000 0.266 168 T C 2.555 177.160 174.700 -0.159 0.000 1.040 168 T CA 1.092 63.036 62.100 -0.260 0.000 1.141 168 T CB -0.170 68.537 68.868 -0.269 0.000 0.868 168 T HN 0.061 nan 8.240 nan 0.000 0.444 169 V N 2.233 121.991 119.914 -0.260 0.000 2.343 169 V HA -0.169 3.949 4.120 -0.002 0.000 0.247 169 V C 2.336 178.340 176.094 -0.149 0.000 1.051 169 V CA 1.659 63.777 62.300 -0.304 0.000 1.036 169 V CB -0.526 31.065 31.823 -0.387 0.000 0.654 169 V HN 0.476 nan 8.190 nan 0.000 0.451 170 D N -0.008 120.330 120.400 -0.103 0.000 2.144 170 D HA -0.137 4.502 4.640 -0.002 0.000 0.199 170 D C 2.093 178.371 176.300 -0.035 0.000 0.984 170 D CA 1.388 55.362 54.000 -0.044 0.000 0.834 170 D CB -0.096 40.681 40.800 -0.038 0.000 0.955 170 D HN 0.405 nan 8.370 nan 0.000 0.465 171 I N 1.365 121.900 120.570 -0.059 0.000 2.286 171 I HA -0.234 3.935 4.170 -0.002 0.000 0.248 171 I C 2.570 178.672 176.117 -0.025 0.000 1.115 171 I CA 0.785 62.062 61.300 -0.038 0.000 1.392 171 I CB -0.188 37.778 38.000 -0.056 0.000 1.065 171 I HN -0.088 nan 8.210 nan 0.000 0.418 172 A N 0.982 123.763 122.820 -0.064 0.000 1.908 172 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 172 A C 2.223 179.830 177.584 0.038 0.000 1.181 172 A CA 1.648 53.620 52.037 -0.108 0.000 0.627 172 A CB -0.499 18.263 19.000 -0.397 0.000 0.818 172 A HN 0.353 nan 8.150 nan 0.000 0.445 173 K N 0.669 121.076 120.400 0.012 0.000 2.360 173 K HA -0.108 4.211 4.320 -0.002 0.000 0.201 173 K C 2.035 178.734 176.600 0.166 0.000 1.046 173 K CA 1.274 57.540 56.287 -0.035 0.000 0.945 173 K CB -0.213 32.244 32.500 -0.072 0.000 0.750 173 K HN 0.694 nan 8.250 nan 0.000 0.464 174 S N 0.312 116.081 115.700 0.116 0.000 2.481 174 S HA -0.104 4.365 4.470 -0.002 0.000 0.231 174 S C 0.453 175.139 174.600 0.143 0.000 0.996 174 S CA 0.623 58.893 58.200 0.118 0.000 0.942 174 S CB 0.181 63.424 63.200 0.071 0.000 0.768 174 S HN 0.133 nan 8.310 nan 0.000 0.520 175 D N 0.852 121.361 120.400 0.181 0.000 2.351 175 D HA 0.134 4.773 4.640 -0.002 0.000 0.235 175 D C 0.390 176.837 176.300 0.247 0.000 1.331 175 D CA -0.249 53.868 54.000 0.194 0.000 0.959 175 D CB 1.109 42.019 40.800 0.182 0.000 1.432 175 D HN 0.419 nan 8.370 nan 0.000 0.544 176 K N 1.006 121.572 120.400 0.278 0.000 2.432 176 K HA -0.005 4.314 4.320 -0.002 0.000 0.196 176 K C 0.422 177.143 176.600 0.202 0.000 1.038 176 K CA 0.596 57.056 56.287 0.287 0.000 0.986 176 K CB 0.546 33.185 32.500 0.231 0.000 0.782 176 K HN 0.016 nan 8.250 nan 0.000 0.485 177 D N 0.296 120.807 120.400 0.185 0.000 2.194 177 D HA -0.077 4.562 4.640 -0.002 0.000 0.204 177 D C 1.254 177.709 176.300 0.259 0.000 0.964 177 D CA 0.890 55.001 54.000 0.185 0.000 0.846 177 D CB 0.014 40.902 40.800 0.146 0.000 0.962 177 D HN 0.245 nan 8.370 nan 0.000 0.490 178 F N 0.848 120.841 119.950 0.071 0.000 2.553 178 F HA 0.142 4.668 4.527 -0.002 0.000 0.282 178 F C 0.588 176.395 175.800 0.011 0.000 1.089 178 F CA 0.054 58.073 58.000 0.032 0.000 1.411 178 F CB 0.465 39.469 39.000 0.005 0.000 1.125 178 F HN -0.387 nan 8.300 nan 0.000 0.610 179 V N 4.750 124.665 119.914 0.002 0.000 2.372 179 V HA 0.063 4.182 4.120 -0.002 0.000 0.261 179 V C 1.388 177.454 176.094 -0.047 0.000 1.055 179 V CA 0.031 62.234 62.300 -0.161 0.000 0.930 179 V CB 0.245 32.001 31.823 -0.112 0.000 1.031 179 V HN 0.371 nan 8.190 nan 0.000 0.479 180 I N 1.903 122.377 120.570 -0.161 0.000 3.419 180 I HA 0.582 4.751 4.170 -0.002 0.000 0.286 180 I C 0.862 176.965 176.117 -0.023 0.000 1.268 180 I CA 0.789 62.078 61.300 -0.018 0.000 1.414 180 I CB 0.141 38.027 38.000 -0.190 0.000 1.074 180 I HN 0.637 nan 8.210 nan 0.000 0.457 181 G N 0.750 109.326 108.800 -0.373 0.000 2.399 181 G HA2 0.370 4.329 3.960 -0.002 0.000 0.256 181 G HA3 0.370 4.329 3.960 -0.002 0.000 0.256 181 G C -1.683 172.579 174.900 -1.062 0.000 1.236 181 G CA -0.727 44.009 45.100 -0.607 0.000 0.914 181 G HN 0.118 nan 8.290 nan 0.000 0.482 182 F N -0.670 119.173 119.950 -0.178 0.000 2.626 182 F HA 0.693 5.218 4.527 -0.002 0.000 0.311 182 F C -0.217 175.512 175.800 -0.118 0.000 1.088 182 F CA -1.084 56.806 58.000 -0.183 0.000 0.949 182 F CB 1.989 40.871 39.000 -0.198 0.000 1.322 182 F HN 0.190 nan 8.300 nan 0.000 0.461 183 I N 2.455 123.097 120.570 0.120 0.000 2.297 183 I HA 0.668 4.837 4.170 -0.002 0.000 0.291 183 I C -0.042 176.135 176.117 0.100 0.000 1.033 183 I CA -0.068 61.280 61.300 0.080 0.000 1.253 183 I CB 0.204 38.249 38.000 0.074 0.000 1.396 183 I HN 0.741 nan 8.210 nan 0.000 0.476 184 A N 6.505 129.377 122.820 0.087 0.000 2.588 184 A HA 0.586 4.905 4.320 -0.002 0.000 0.290 184 A C -0.024 177.590 177.584 0.050 0.000 1.136 184 A CA -0.371 51.696 52.037 0.049 0.000 0.681 184 A CB 1.708 20.711 19.000 0.005 0.000 1.282 184 A HN 0.482 nan 8.150 nan 0.000 0.421 185 Q N -0.246 119.572 119.800 0.031 0.000 2.282 185 Q HA 0.139 4.477 4.340 -0.002 0.000 0.206 185 Q C 0.271 176.294 176.000 0.038 0.000 0.878 185 Q CA 0.566 56.391 55.803 0.037 0.000 0.944 185 Q CB 0.505 29.260 28.738 0.028 0.000 1.100 185 Q HN 0.724 nan 8.270 nan 0.000 0.509 186 R N -1.234 119.284 120.500 0.031 0.000 2.766 186 R HA 0.428 4.767 4.340 -0.002 0.000 0.270 186 R C -1.346 174.982 176.300 0.047 0.000 1.035 186 R CA -0.814 55.309 56.100 0.037 0.000 0.911 186 R CB 0.391 30.702 30.300 0.019 0.000 1.243 186 R HN -0.221 nan 8.270 nan 0.000 0.460 187 D N 0.196 120.635 120.400 0.065 0.000 2.414 187 D HA 0.072 4.711 4.640 -0.002 0.000 0.242 187 D C 0.408 176.748 176.300 0.065 0.000 1.129 187 D CA -0.003 54.056 54.000 0.098 0.000 0.885 187 D CB 0.749 41.610 40.800 0.101 0.000 1.198 187 D HN 0.437 nan 8.370 nan 0.000 0.437 188 M N 2.749 122.415 119.600 0.109 0.000 2.404 188 M HA 0.243 4.722 4.480 -0.002 0.000 0.271 188 M C 1.083 177.514 176.300 0.217 0.000 1.128 188 M CA 0.100 55.417 55.300 0.028 0.000 0.982 188 M CB -0.458 31.983 32.600 -0.265 0.000 1.445 188 M HN 0.693 nan 8.290 nan 0.000 0.495 189 G N 1.194 110.134 108.800 0.233 0.000 2.547 189 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.271 189 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.271 189 G C 0.702 175.795 174.900 0.322 0.000 1.209 189 G CA 0.419 45.656 45.100 0.228 0.000 0.959 189 G HN 0.874 nan 8.290 nan 0.000 0.563 190 G N -2.099 106.845 108.800 0.239 0.000 2.317 190 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.227 190 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.227 190 G C 1.233 176.121 174.900 -0.020 0.000 1.042 190 G CA 1.198 46.342 45.100 0.073 0.000 0.623 190 G HN 1.234 nan 8.290 nan 0.000 0.509 191 R N 0.618 121.116 120.500 -0.003 0.000 2.139 191 R HA -0.036 4.303 4.340 -0.002 0.000 0.243 191 R C 1.785 178.058 176.300 -0.045 0.000 1.145 191 R CA 1.597 57.673 56.100 -0.040 0.000 0.976 191 R CB -0.306 29.990 30.300 -0.007 0.000 0.866 191 R HN 0.426 nan 8.270 nan 0.000 0.449 192 D N 0.340 120.737 120.400 -0.005 0.000 2.269 192 D HA -0.095 4.544 4.640 -0.002 0.000 0.208 192 D C 0.852 177.137 176.300 -0.024 0.000 0.963 192 D CA 1.041 55.035 54.000 -0.009 0.000 0.864 192 D CB 0.202 41.012 40.800 0.017 0.000 0.936 192 D HN 0.288 nan 8.370 nan 0.000 0.505 193 E N -0.700 119.496 120.200 -0.008 0.000 2.474 193 E HA 0.272 4.620 4.350 -0.002 0.000 0.195 193 E C 1.127 177.553 176.600 -0.290 0.000 1.039 193 E CA 0.176 56.557 56.400 -0.031 0.000 0.881 193 E CB 0.696 30.512 29.700 0.194 0.000 0.970 193 E HN 0.179 nan 8.360 nan 0.000 0.486 194 G N 0.140 108.754 108.800 -0.311 0.000 2.131 194 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.223 194 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.223 194 G C -0.548 173.954 174.900 -0.664 0.000 0.990 194 G CA -0.376 44.454 45.100 -0.451 0.000 0.671 194 G HN 0.209 nan 8.290 nan 0.000 0.521 195 Y N 0.279 120.325 120.300 -0.425 0.000 2.387 195 Y HA 0.615 5.163 4.550 -0.002 0.000 0.336 195 Y C 0.065 175.578 175.900 -0.645 0.000 1.067 195 Y CA -1.334 56.318 58.100 -0.746 0.000 1.114 195 Y CB 1.881 39.454 38.460 -1.478 0.000 1.208 195 Y HN 0.060 nan 8.280 nan 0.000 0.458 196 D N 2.910 123.079 120.400 -0.386 0.000 2.404 196 D HA 0.145 4.784 4.640 -0.002 0.000 0.267 196 D C -1.496 174.913 176.300 0.182 0.000 1.194 196 D CA -0.390 53.565 54.000 -0.075 0.000 0.910 196 D CB 0.204 41.003 40.800 -0.002 0.000 1.090 196 D HN 0.321 nan 8.370 nan 0.000 0.511 197 W N 3.407 124.883 121.300 0.293 0.000 2.365 197 W HA 0.381 5.040 4.660 -0.002 0.000 0.316 197 W C 0.322 176.982 176.519 0.235 0.000 1.164 197 W CA -0.882 56.604 57.345 0.235 0.000 1.204 197 W CB 0.694 30.295 29.460 0.235 0.000 1.213 197 W HN 0.206 nan 8.180 nan 0.000 0.539 198 L N 4.981 126.422 121.223 0.364 0.000 2.367 198 L HA 0.198 4.537 4.340 -0.002 0.000 0.275 198 L C 0.148 177.125 176.870 0.179 0.000 1.129 198 L CA -0.254 54.703 54.840 0.195 0.000 0.839 198 L CB 0.409 42.416 42.059 -0.086 0.000 1.133 198 L HN 0.093 nan 8.230 nan 0.000 0.453 199 I N 5.279 125.970 120.570 0.202 0.000 2.359 199 I HA 0.324 4.493 4.170 -0.002 0.000 0.284 199 I C -0.066 176.115 176.117 0.108 0.000 1.018 199 I CA -0.188 61.224 61.300 0.186 0.000 1.173 199 I CB 1.250 39.377 38.000 0.212 0.000 1.326 199 I HN 0.594 nan 8.210 nan 0.000 0.462 200 M N 5.662 125.298 119.600 0.060 0.000 2.205 200 M HA 0.375 4.854 4.480 -0.002 0.000 0.344 200 M C -0.328 176.013 176.300 0.068 0.000 1.085 200 M CA -0.274 55.047 55.300 0.036 0.000 1.001 200 M CB 1.757 34.335 32.600 -0.037 0.000 1.626 200 M HN 0.376 nan 8.290 nan 0.000 0.442 201 T N 4.796 119.398 114.554 0.079 0.000 2.791 201 T HA 0.504 4.853 4.350 -0.002 0.000 0.288 201 T C -2.454 172.294 174.700 0.080 0.000 0.999 201 T CA -1.175 60.974 62.100 0.081 0.000 0.952 201 T CB 1.290 70.208 68.868 0.083 0.000 0.938 201 T HN 0.414 nan 8.240 nan 0.000 0.444 202 P HA 0.432 nan 4.420 nan 0.000 0.284 202 P C 0.553 177.886 177.300 0.055 0.000 1.292 202 P CA -0.199 62.942 63.100 0.068 0.000 0.800 202 P CB 0.631 32.374 31.700 0.073 0.000 1.188 203 G N -1.451 107.375 108.800 0.042 0.000 2.225 203 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.264 203 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.264 203 G C -0.289 174.641 174.900 0.050 0.000 1.060 203 G CA -0.142 44.980 45.100 0.036 0.000 0.833 203 G HN 0.459 nan 8.290 nan 0.000 0.498 204 V N -0.248 119.704 119.914 0.064 0.000 2.483 204 V HA 0.946 5.065 4.120 -0.002 0.000 0.295 204 V C 0.861 177.046 176.094 0.151 0.000 1.035 204 V CA 0.367 62.730 62.300 0.105 0.000 0.896 204 V CB 1.656 33.558 31.823 0.131 0.000 0.986 204 V HN 1.127 nan 8.190 nan 0.000 0.447 219 T N -1.863 112.721 114.554 0.049 0.000 2.882 219 T HA 0.227 4.575 4.350 -0.002 0.000 0.287 219 T C 1.375 176.114 174.700 0.065 0.000 1.014 219 T CA -0.789 61.341 62.100 0.050 0.000 1.049 219 T CB 1.158 70.043 68.868 0.028 0.000 1.001 219 T HN 0.232 nan 8.240 nan 0.000 0.525 220 V N 1.548 121.503 119.914 0.069 0.000 2.255 220 V HA -0.159 3.960 4.120 -0.002 0.000 0.247 220 V C 2.514 178.653 176.094 0.075 0.000 1.051 220 V CA 2.197 64.551 62.300 0.090 0.000 1.018 220 V CB -0.878 30.993 31.823 0.080 0.000 0.641 220 V HN 0.881 nan 8.190 nan 0.000 0.445 221 D N -0.190 120.240 120.400 0.050 0.000 2.123 221 D HA -0.189 4.449 4.640 -0.002 0.000 0.196 221 D C 1.921 178.248 176.300 0.044 0.000 0.992 221 D CA 1.625 55.650 54.000 0.043 0.000 0.833 221 D CB -0.429 40.386 40.800 0.024 0.000 0.954 221 D HN 0.514 nan 8.370 nan 0.000 0.455 222 D N 0.383 120.809 120.400 0.043 0.000 2.087 222 D HA -0.153 4.486 4.640 -0.002 0.000 0.192 222 D C 2.201 178.532 176.300 0.052 0.000 0.993 222 D CA 2.197 56.221 54.000 0.041 0.000 0.828 222 D CB -0.229 40.594 40.800 0.038 0.000 0.968 222 D HN 0.175 nan 8.370 nan 0.000 0.448 223 V N -0.839 119.113 119.914 0.065 0.000 2.343 223 V HA -0.155 3.964 4.120 -0.002 0.000 0.247 223 V C 2.552 178.699 176.094 0.088 0.000 1.051 223 V CA 1.810 64.155 62.300 0.075 0.000 1.036 223 V CB -1.092 30.782 31.823 0.085 0.000 0.654 223 V HN 0.142 nan 8.190 nan 0.000 0.451 224 V N 2.197 122.169 119.914 0.097 0.000 2.343 224 V HA -0.202 3.917 4.120 -0.002 0.000 0.247 224 V C 3.096 179.244 176.094 0.090 0.000 1.051 224 V CA 2.441 64.809 62.300 0.114 0.000 1.036 224 V CB -0.946 30.956 31.823 0.131 0.000 0.654 224 V HN 0.839 nan 8.190 nan 0.000 0.451 225 S N -0.577 115.160 115.700 0.062 0.000 2.447 225 S HA -0.181 4.288 4.470 -0.002 0.000 0.233 225 S C 1.785 176.410 174.600 0.043 0.000 1.006 225 S CA 1.696 59.920 58.200 0.040 0.000 0.957 225 S CB -0.632 62.583 63.200 0.025 0.000 0.773 225 S HN 0.573 nan 8.310 nan 0.000 0.507 226 T N 0.805 115.391 114.554 0.053 0.000 3.023 226 T HA 0.387 4.736 4.350 -0.002 0.000 0.266 226 T C 1.396 176.136 174.700 0.067 0.000 1.093 226 T CA 0.942 63.074 62.100 0.053 0.000 1.129 226 T CB -0.173 68.725 68.868 0.051 0.000 0.899 226 T HN 0.859 nan 8.240 nan 0.000 0.491 227 G N 0.662 109.514 108.800 0.086 0.000 2.234 227 G HA2 -0.137 3.821 3.960 -0.002 0.000 0.153 227 G HA3 -0.137 3.821 3.960 -0.002 0.000 0.153 227 G C 0.155 175.140 174.900 0.141 0.000 1.013 227 G CA -0.306 44.860 45.100 0.109 0.000 0.712 227 G HN 0.410 nan 8.290 nan 0.000 0.491 228 S N 0.965 116.746 115.700 0.136 0.000 2.549 228 S HA 0.392 4.861 4.470 -0.002 0.000 0.279 228 S C 0.730 175.445 174.600 0.192 0.000 1.321 228 S CA -0.146 58.144 58.200 0.149 0.000 1.054 228 S CB 1.316 64.591 63.200 0.125 0.000 0.899 228 S HN 0.269 nan 8.310 nan 0.000 0.497 229 D N 1.272 121.797 120.400 0.209 0.000 2.277 229 D HA 0.229 4.868 4.640 -0.002 0.000 0.209 229 D C 0.241 176.644 176.300 0.171 0.000 0.970 229 D CA 0.860 55.028 54.000 0.280 0.000 0.874 229 D CB 0.418 41.413 40.800 0.325 0.000 0.982 229 D HN 0.382 nan 8.370 nan 0.000 0.504 230 I N 1.677 122.306 120.570 0.098 0.000 2.533 230 I HA 0.262 4.431 4.170 -0.002 0.000 0.290 230 I C -0.537 175.628 176.117 0.079 0.000 1.056 230 I CA -1.002 60.328 61.300 0.049 0.000 1.057 230 I CB 2.805 40.789 38.000 -0.027 0.000 1.240 230 I HN -0.201 nan 8.210 nan 0.000 0.423 231 I N 4.523 125.149 120.570 0.094 0.000 2.331 231 I HA 0.543 4.712 4.170 -0.002 0.000 0.292 231 I C -0.735 175.430 176.117 0.079 0.000 0.998 231 I CA -0.419 60.944 61.300 0.104 0.000 1.267 231 I CB 1.193 39.280 38.000 0.145 0.000 1.386 231 I HN 0.375 nan 8.210 nan 0.000 0.476 232 I N 6.967 127.582 120.570 0.073 0.000 2.307 232 I HA 0.374 4.543 4.170 -0.002 0.000 0.289 232 I C -0.480 175.651 176.117 0.023 0.000 1.021 232 I CA -0.749 60.588 61.300 0.062 0.000 1.224 232 I CB 1.548 39.606 38.000 0.097 0.000 1.376 232 I HN 0.402 nan 8.210 nan 0.000 0.470 233 V N 5.722 125.613 119.914 -0.037 0.000 2.495 233 V HA 0.621 4.740 4.120 -0.002 0.000 0.298 233 V C 0.661 176.694 176.094 -0.102 0.000 1.031 233 V CA -0.346 61.870 62.300 -0.139 0.000 0.871 233 V CB 1.364 32.941 31.823 -0.411 0.000 0.988 233 V HN 0.902 nan 8.190 nan 0.000 0.432 234 G N 2.806 111.551 108.800 -0.092 0.000 3.374 234 G HA2 0.175 4.133 3.960 -0.002 0.000 0.200 234 G HA3 0.175 4.133 3.960 -0.002 0.000 0.200 234 G C 0.861 175.663 174.900 -0.164 0.000 1.801 234 G CA -0.362 44.725 45.100 -0.021 0.000 0.842 234 G HN 0.542 nan 8.290 nan 0.000 0.688 235 R N 0.176 120.450 120.500 -0.376 0.000 2.261 235 R HA -0.042 4.297 4.340 -0.002 0.000 0.236 235 R C 2.377 178.302 176.300 -0.625 0.000 1.141 235 R CA 1.149 56.716 56.100 -0.888 0.000 1.001 235 R CB -0.407 29.541 30.300 -0.587 0.000 0.866 235 R HN 0.421 nan 8.270 nan 0.000 0.468 236 G N -0.550 108.039 108.800 -0.350 0.000 2.625 236 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.214 236 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.214 236 G C 1.101 175.875 174.900 -0.210 0.000 1.132 236 G CA 0.300 45.270 45.100 -0.218 0.000 0.782 236 G HN 0.246 nan 8.290 nan 0.000 0.538 237 L N -1.067 120.001 121.223 -0.260 0.000 2.463 237 L HA 0.304 4.643 4.340 -0.002 0.000 0.219 237 L C 1.786 178.694 176.870 0.064 0.000 1.088 237 L CA 0.375 55.161 54.840 -0.090 0.000 0.849 237 L CB 0.172 42.208 42.059 -0.039 0.000 1.012 237 L HN 0.406 nan 8.230 nan 0.000 0.468 238 F N -2.477 117.431 119.950 -0.070 0.000 2.925 238 F HA 0.613 5.139 4.527 -0.002 0.000 0.355 238 F C 0.641 176.417 175.800 -0.039 0.000 1.073 238 F CA -0.797 57.173 58.000 -0.051 0.000 1.127 238 F CB -0.555 38.407 39.000 -0.063 0.000 1.123 238 F HN -0.193 nan 8.300 nan 0.000 0.551 239 A N 1.182 123.689 122.820 -0.522 0.000 2.246 239 A HA 0.620 4.939 4.320 -0.002 0.000 0.291 239 A C 0.803 178.310 177.584 -0.129 0.000 1.103 239 A CA -0.329 51.526 52.037 -0.304 0.000 0.844 239 A CB 0.190 18.928 19.000 -0.437 0.000 1.136 239 A HN 0.256 nan 8.150 nan 0.000 0.500 240 K N -1.056 119.297 120.400 -0.079 0.000 3.035 240 K HA -0.214 4.105 4.320 -0.002 0.000 0.262 240 K C 0.854 177.443 176.600 -0.019 0.000 1.024 240 K CA 1.417 57.678 56.287 -0.044 0.000 0.748 240 K CB -2.282 30.185 32.500 -0.054 0.000 1.247 240 K HN 2.393 nan 8.250 nan 0.000 0.482 241 G N -0.232 108.568 108.800 -0.001 0.000 2.162 241 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.260 241 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.260 241 G C 0.240 175.150 174.900 0.017 0.000 0.976 241 G CA 0.711 45.819 45.100 0.012 0.000 0.655 241 G HN 0.459 nan 8.290 nan 0.000 0.533 242 R N 0.297 120.805 120.500 0.014 0.000 2.694 242 R HA 0.356 4.694 4.340 -0.002 0.000 0.268 242 R C -0.273 176.053 176.300 0.043 0.000 1.061 242 R CA -0.073 56.041 56.100 0.024 0.000 1.133 242 R CB 0.437 30.745 30.300 0.015 0.000 1.020 242 R HN 0.191 nan 8.270 nan 0.000 0.475 243 D N 1.084 121.509 120.400 0.041 0.000 2.380 243 D HA 0.152 4.791 4.640 -0.002 0.000 0.230 243 D C 0.727 177.055 176.300 0.047 0.000 1.154 243 D CA -0.173 53.850 54.000 0.038 0.000 0.859 243 D CB 1.427 42.244 40.800 0.028 0.000 1.045 243 D HN 0.539 nan 8.370 nan 0.000 0.495 244 A N 5.075 127.927 122.820 0.053 0.000 1.917 244 A HA -0.240 4.079 4.320 -0.002 0.000 0.219 244 A C 2.023 179.619 177.584 0.019 0.000 1.182 244 A CA 1.791 53.858 52.037 0.050 0.000 0.633 244 A CB -0.366 18.654 19.000 0.034 0.000 0.819 244 A HN 0.637 nan 8.150 nan 0.000 0.448 245 K N -0.604 119.797 120.400 0.001 0.000 2.057 245 K HA -0.080 4.239 4.320 -0.002 0.000 0.207 245 K C 1.826 178.433 176.600 0.012 0.000 1.049 245 K CA 1.528 57.807 56.287 -0.012 0.000 0.931 245 K CB -0.262 32.226 32.500 -0.020 0.000 0.714 245 K HN 0.238 nan 8.250 nan 0.000 0.440 246 V N 1.759 121.689 119.914 0.026 0.000 2.295 246 V HA -0.212 3.906 4.120 -0.002 0.000 0.246 246 V C 2.209 178.345 176.094 0.070 0.000 1.049 246 V CA 1.808 64.131 62.300 0.038 0.000 1.024 246 V CB -0.404 31.440 31.823 0.035 0.000 0.648 246 V HN 0.360 nan 8.190 nan 0.000 0.447 247 E N 0.596 120.854 120.200 0.096 0.000 2.106 247 E HA -0.130 4.219 4.350 -0.002 0.000 0.192 247 E C 2.343 179.081 176.600 0.229 0.000 0.984 247 E CA 1.346 57.859 56.400 0.189 0.000 0.806 247 E CB -0.747 29.058 29.700 0.176 0.000 0.750 247 E HN 0.615 nan 8.360 nan 0.000 0.458 248 G N 1.306 110.171 108.800 0.109 0.000 2.418 248 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.217 248 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.217 248 G C 1.637 176.595 174.900 0.097 0.000 1.158 248 G CA 1.042 46.187 45.100 0.076 0.000 0.771 248 G HN 0.263 nan 8.290 nan 0.000 0.545 249 E N 0.665 120.908 120.200 0.071 0.000 2.072 249 E HA -0.049 4.300 4.350 -0.002 0.000 0.190 249 E C 2.394 179.040 176.600 0.077 0.000 0.982 249 E CA 0.931 57.365 56.400 0.056 0.000 0.803 249 E CB -0.390 29.329 29.700 0.032 0.000 0.755 249 E HN 0.422 nan 8.360 nan 0.000 0.453 250 R N -1.062 119.489 120.500 0.085 0.000 2.080 250 R HA -0.196 4.143 4.340 -0.002 0.000 0.236 250 R C 2.108 178.409 176.300 0.002 0.000 1.137 250 R CA 1.839 57.956 56.100 0.028 0.000 0.943 250 R CB -0.523 29.780 30.300 0.005 0.000 0.846 250 R HN 0.290 nan 8.270 nan 0.000 0.431 251 Y N 0.208 120.532 120.300 0.040 0.000 2.242 251 Y HA -0.103 4.446 4.550 -0.002 0.000 0.291 251 Y C 2.663 178.610 175.900 0.079 0.000 1.137 251 Y CA 1.628 59.761 58.100 0.054 0.000 1.181 251 Y CB -0.262 38.223 38.460 0.043 0.000 0.989 251 Y HN 0.098 nan 8.280 nan 0.000 0.527 252 R N 1.071 121.699 120.500 0.214 0.000 2.073 252 R HA -0.228 4.111 4.340 -0.002 0.000 0.234 252 R C 2.284 178.705 176.300 0.202 0.000 1.134 252 R CA 1.967 58.170 56.100 0.172 0.000 0.952 252 R CB -0.242 30.112 30.300 0.089 0.000 0.850 252 R HN 0.289 nan 8.270 nan 0.000 0.433 253 K N -0.097 120.393 120.400 0.150 0.000 2.026 253 K HA -0.126 4.193 4.320 -0.002 0.000 0.208 253 K C 1.984 178.690 176.600 0.177 0.000 1.048 253 K CA 1.532 57.917 56.287 0.164 0.000 0.929 253 K CB -0.218 32.339 32.500 0.094 0.000 0.713 253 K HN 0.246 nan 8.250 nan 0.000 0.439 254 A N 0.697 123.580 122.820 0.105 0.000 1.908 254 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 254 A C 2.380 180.049 177.584 0.142 0.000 1.181 254 A CA 2.020 54.102 52.037 0.075 0.000 0.627 254 A CB -1.311 17.674 19.000 -0.025 0.000 0.818 254 A HN 0.579 nan 8.150 nan 0.000 0.445 255 G N -1.829 107.091 108.800 0.200 0.000 2.404 255 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.215 255 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.215 255 G C 1.557 176.653 174.900 0.327 0.000 1.174 255 G CA 0.841 46.088 45.100 0.246 0.000 0.780 255 G HN 0.658 nan 8.290 nan 0.000 0.537 256 W N 1.424 122.833 121.300 0.183 0.000 2.381 256 W HA -0.025 4.634 4.660 -0.001 0.000 0.301 256 W C 2.241 178.904 176.519 0.240 0.000 1.205 256 W CA 1.402 58.900 57.345 0.254 0.000 1.285 256 W CB 0.076 29.654 29.460 0.196 0.000 1.133 256 W HN 0.366 nan 8.180 nan 0.000 0.521 257 E N 0.305 120.644 120.200 0.232 0.000 2.110 257 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 257 E C 2.350 178.950 176.600 -0.000 0.000 0.988 257 E CA 1.298 57.746 56.400 0.081 0.000 0.804 257 E CB -0.406 29.356 29.700 0.105 0.000 0.745 257 E HN 0.214 nan 8.360 nan 0.000 0.458 258 A N 1.009 123.861 122.820 0.054 0.000 1.902 258 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 258 A C 2.061 179.648 177.584 0.004 0.000 1.181 258 A CA 1.443 53.502 52.037 0.036 0.000 0.623 258 A CB -0.744 18.305 19.000 0.082 0.000 0.818 258 A HN 0.426 nan 8.150 nan 0.000 0.443 259 Y N 0.723 120.943 120.300 -0.132 0.000 2.145 259 Y HA -0.152 4.397 4.550 -0.002 0.000 0.286 259 Y C 1.859 177.553 175.900 -0.342 0.000 1.145 259 Y CA 1.714 59.669 58.100 -0.242 0.000 1.148 259 Y CB -0.469 37.800 38.460 -0.317 0.000 0.981 259 Y HN 0.200 nan 8.280 nan 0.000 0.507 260 L N -0.038 120.799 121.223 -0.644 0.000 2.131 260 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 260 L C 2.623 179.255 176.870 -0.397 0.000 1.092 260 L CA 1.539 55.991 54.840 -0.647 0.000 0.759 260 L CB -0.523 41.296 42.059 -0.401 0.000 0.903 260 L HN 0.196 nan 8.230 nan 0.000 0.435 261 R N -0.374 119.975 120.500 -0.251 0.000 2.090 261 R HA -0.046 4.293 4.340 -0.002 0.000 0.228 261 R C 1.236 177.438 176.300 -0.163 0.000 1.110 261 R CA 0.104 56.108 56.100 -0.160 0.000 0.973 261 R CB -0.143 30.103 30.300 -0.089 0.000 0.869 261 R HN 0.232 nan 8.270 nan 0.000 0.440 262 R N 1.013 121.404 120.500 -0.182 0.000 2.640 262 R HA -0.031 4.308 4.340 -0.002 0.000 0.270 262 R C -0.665 175.531 176.300 -0.173 0.000 1.024 262 R CA -0.131 55.884 56.100 -0.141 0.000 1.085 262 R CB 0.403 30.642 30.300 -0.101 0.000 0.963 262 R HN 0.154 nan 8.270 nan 0.000 0.426 263 C N 3.979 123.212 119.300 -0.111 0.000 2.629 263 C HA 0.301 4.760 4.460 -0.002 0.000 0.410 263 C C 1.123 176.047 174.990 -0.111 0.000 1.339 263 C CA -0.302 58.653 59.018 -0.105 0.000 1.810 263 C CB -0.124 27.577 27.740 -0.066 0.000 2.549 263 C HN 0.856 nan 8.230 nan 0.000 0.589 264 G N 2.026 110.749 108.800 -0.130 0.000 2.477 264 G HA2 0.468 4.427 3.960 -0.002 0.000 0.304 264 G HA3 0.468 4.427 3.960 -0.002 0.000 0.304 264 G C -0.641 174.212 174.900 -0.079 0.000 1.175 264 G CA -0.144 44.885 45.100 -0.119 0.000 0.907 264 G HN 0.681 nan 8.290 nan 0.000 0.509 265 Q N 0.269 120.029 119.800 -0.067 0.000 2.324 265 Q HA 0.236 4.575 4.340 -0.002 0.000 0.257 265 Q C 0.401 176.370 176.000 -0.052 0.000 1.080 265 Q CA 0.304 56.076 55.803 -0.052 0.000 0.907 265 Q CB 0.174 28.884 28.738 -0.046 0.000 1.274 265 Q HN 0.558 nan 8.270 nan 0.000 0.434 266 Q N 0.000 119.772 119.800 -0.046 0.000 2.315 266 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 266 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 266 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 266 Q HN 0.000 nan 8.270 nan 0.000 0.481