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 3er6_1_E DATA FIRST_RESID 7 DATA SEQUENCE KNLRVVALAP TGRYFASIIS SLEILETAAE FAEFQGFMTH VVTPNNRPLI DATA SEQUENCE GRGGISVQPT AQWQSFDFTN ILIIGSIGDP LESLDKIDPA LFDWIRELHL DATA SEQUENCE KGSKIVAIDT GIFVVAKAGL LQQNKAVMHS YFAHLFGELF PEIMLMTEQK DATA SEQUENCE ALIDGNVYLS SGPYSHSSVM LEIVEEYFGK HTRNLGNQFL S 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.707 176.600 0.179 0.000 0.988 7 K CA 0.000 56.357 56.287 0.117 0.000 0.838 7 K CB 0.000 32.569 32.500 0.115 0.000 1.064 8 N N 0.490 119.311 118.700 0.203 0.000 2.463 8 N HA 0.632 5.367 4.740 -0.008 0.000 0.270 8 N C -0.659 175.057 175.510 0.344 0.000 1.205 8 N CA -0.298 52.916 53.050 0.272 0.000 0.974 8 N CB 1.001 39.620 38.487 0.220 0.000 1.197 8 N HN 0.515 nan 8.380 nan 0.000 0.504 9 L N 0.821 122.275 121.223 0.384 0.000 2.362 9 L HA 0.496 4.831 4.340 -0.008 0.000 0.275 9 L C 0.198 177.074 176.870 0.011 0.000 0.998 9 L CA -0.686 54.293 54.840 0.230 0.000 0.820 9 L CB 2.211 44.440 42.059 0.283 0.000 1.270 9 L HN 0.331 nan 8.230 nan 0.000 0.415 10 R N 2.459 122.937 120.500 -0.036 0.000 2.494 10 R HA 0.747 5.083 4.340 -0.008 0.000 0.305 10 R C -1.774 174.394 176.300 -0.220 0.000 0.959 10 R CA -0.513 55.515 56.100 -0.121 0.000 0.864 10 R CB 2.047 32.327 30.300 -0.033 0.000 1.159 10 R HN 0.424 nan 8.270 nan 0.000 0.446 11 V N 5.051 124.791 119.914 -0.290 0.000 2.444 11 V HA 0.385 4.500 4.120 -0.008 0.000 0.294 11 V C -0.465 175.508 176.094 -0.201 0.000 1.022 11 V CA -0.798 61.354 62.300 -0.247 0.000 0.850 11 V CB 1.753 33.431 31.823 -0.243 0.000 0.992 11 V HN 0.514 nan 8.190 nan 0.000 0.426 12 V N 3.707 123.476 119.914 -0.241 0.000 2.435 12 V HA 0.822 4.938 4.120 -0.008 0.000 0.290 12 V C 0.322 176.339 176.094 -0.128 0.000 1.030 12 V CA -0.458 61.682 62.300 -0.268 0.000 0.881 12 V CB 1.790 33.328 31.823 -0.476 0.000 0.983 12 V HN 0.985 nan 8.190 nan 0.000 0.445 13 A N 5.146 127.933 122.820 -0.055 0.000 2.310 13 A HA 0.737 5.053 4.320 -0.008 0.000 0.304 13 A C -0.963 176.647 177.584 0.044 0.000 1.231 13 A CA -0.495 51.538 52.037 -0.007 0.000 0.799 13 A CB 0.846 19.848 19.000 0.003 0.000 1.162 13 A HN 0.806 nan 8.150 nan 0.000 0.486 14 L N 3.128 124.384 121.223 0.055 0.000 2.313 14 L HA 0.642 4.978 4.340 -0.008 0.000 0.282 14 L C 0.356 177.253 176.870 0.044 0.000 1.092 14 L CA 0.180 55.058 54.840 0.064 0.000 0.831 14 L CB 1.055 43.155 42.059 0.068 0.000 1.159 14 L HN 0.722 nan 8.230 nan 0.000 0.442 15 A N 6.952 129.801 122.820 0.048 0.000 2.394 15 A HA 0.659 4.974 4.320 -0.008 0.000 0.333 15 A C -2.078 175.530 177.584 0.040 0.000 1.397 15 A CA -1.089 50.990 52.037 0.071 0.000 0.884 15 A CB 0.290 19.350 19.000 0.101 0.000 1.147 15 A HN 0.721 nan 8.150 nan 0.000 0.505 16 P HA 0.049 nan 4.420 nan 0.000 0.231 16 P C 0.421 177.744 177.300 0.038 0.000 1.168 16 P CA 1.112 64.220 63.100 0.012 0.000 0.779 16 P CB 0.534 32.232 31.700 -0.004 0.000 0.844 17 T N -1.932 112.674 114.554 0.086 0.000 3.032 17 T HA 0.487 4.832 4.350 -0.008 0.000 0.312 17 T C 1.093 175.867 174.700 0.124 0.000 1.078 17 T CA -0.411 61.746 62.100 0.095 0.000 1.028 17 T CB 0.927 69.878 68.868 0.139 0.000 1.091 17 T HN -0.074 nan 8.240 nan 0.000 0.457 18 G N 3.118 111.935 108.800 0.028 0.000 2.559 18 G HA2 -0.065 3.890 3.960 -0.008 0.000 0.216 18 G HA3 -0.065 3.890 3.960 -0.008 0.000 0.216 18 G C 1.481 176.476 174.900 0.157 0.000 1.126 18 G CA 0.137 45.238 45.100 0.001 0.000 0.778 18 G HN 0.645 nan 8.290 nan 0.000 0.543 19 R N -0.497 120.040 120.500 0.062 0.000 2.090 19 R HA 0.008 4.343 4.340 -0.008 0.000 0.228 19 R C -0.200 175.838 176.300 -0.437 0.000 1.110 19 R CA 0.622 56.619 56.100 -0.172 0.000 0.973 19 R CB -0.257 29.953 30.300 -0.150 0.000 0.869 19 R HN 0.456 nan 8.270 nan 0.000 0.440 20 Y N 0.083 120.527 120.300 0.240 0.000 2.541 20 Y HA 0.151 4.698 4.550 -0.006 0.000 0.350 20 Y C 0.069 176.128 175.900 0.266 0.000 1.075 20 Y CA -1.088 57.144 58.100 0.221 0.000 1.302 20 Y CB 0.451 39.005 38.460 0.156 0.000 1.094 20 Y HN -0.007 nan 8.280 nan 0.000 0.579 21 F N -1.728 118.338 119.950 0.194 0.000 2.798 21 F HA 0.568 5.090 4.527 -0.008 0.000 0.328 21 F C 1.329 177.224 175.800 0.158 0.000 1.098 21 F CA 0.092 58.179 58.000 0.145 0.000 1.172 21 F CB -0.124 38.927 39.000 0.086 0.000 1.072 21 F HN 0.215 nan 8.300 nan 0.000 0.555 22 A N 1.336 123.947 122.820 -0.347 0.000 1.940 22 A HA -0.157 4.158 4.320 -0.008 0.000 0.219 22 A C 2.405 180.008 177.584 0.031 0.000 1.176 22 A CA 2.284 54.144 52.037 -0.296 0.000 0.631 22 A CB -1.244 17.656 19.000 -0.167 0.000 0.814 22 A HN 0.566 nan 8.150 nan 0.000 0.446 23 S N -0.293 115.528 115.700 0.202 0.000 2.423 23 S HA -0.088 4.377 4.470 -0.008 0.000 0.231 23 S C 1.782 176.454 174.600 0.120 0.000 1.014 23 S CA 1.182 59.521 58.200 0.231 0.000 0.965 23 S CB -0.443 62.908 63.200 0.251 0.000 0.785 23 S HN 0.340 nan 8.310 nan 0.000 0.495 24 I N 2.176 122.812 120.570 0.109 0.000 2.202 24 I HA -0.081 4.084 4.170 -0.008 0.000 0.242 24 I C 2.342 178.519 176.117 0.100 0.000 1.091 24 I CA 0.929 62.286 61.300 0.096 0.000 1.368 24 I CB -1.059 37.030 38.000 0.149 0.000 1.058 24 I HN 0.281 nan 8.210 nan 0.000 0.410 25 I N 1.081 121.718 120.570 0.112 0.000 2.179 25 I HA -0.253 3.912 4.170 -0.008 0.000 0.242 25 I C 2.834 178.989 176.117 0.064 0.000 1.088 25 I CA 1.784 63.138 61.300 0.090 0.000 1.357 25 I CB -1.731 36.303 38.000 0.058 0.000 1.051 25 I HN 0.273 nan 8.210 nan 0.000 0.409 26 S N 0.409 116.148 115.700 0.065 0.000 2.382 26 S HA -0.127 4.338 4.470 -0.008 0.000 0.228 26 S C 2.140 176.788 174.600 0.080 0.000 1.027 26 S CA 1.374 59.617 58.200 0.072 0.000 0.991 26 S CB -0.673 62.588 63.200 0.101 0.000 0.823 26 S HN 0.378 nan 8.310 nan 0.000 0.469 27 S N 2.516 118.266 115.700 0.084 0.000 2.359 27 S HA 0.052 4.518 4.470 -0.008 0.000 0.224 27 S C 1.839 176.478 174.600 0.065 0.000 1.035 27 S CA 1.545 59.785 58.200 0.066 0.000 1.018 27 S CB -0.642 62.577 63.200 0.030 0.000 0.876 27 S HN 0.483 nan 8.310 nan 0.000 0.448 28 L N 1.158 122.421 121.223 0.066 0.000 2.093 28 L HA -0.105 4.230 4.340 -0.008 0.000 0.208 28 L C 2.547 179.465 176.870 0.080 0.000 1.085 28 L CA 1.226 56.113 54.840 0.077 0.000 0.755 28 L CB -0.678 41.417 42.059 0.060 0.000 0.904 28 L HN 0.342 nan 8.230 nan 0.000 0.435 29 E N 0.518 120.754 120.200 0.059 0.000 2.085 29 E HA -0.227 4.118 4.350 -0.008 0.000 0.194 29 E C 2.267 178.884 176.600 0.029 0.000 0.994 29 E CA 1.296 57.721 56.400 0.042 0.000 0.801 29 E CB -0.123 29.596 29.700 0.032 0.000 0.743 29 E HN 0.472 nan 8.360 nan 0.000 0.453 30 I N 0.785 121.376 120.570 0.035 0.000 2.202 30 I HA -0.278 3.887 4.170 -0.008 0.000 0.242 30 I C 2.294 178.413 176.117 0.004 0.000 1.091 30 I CA 1.051 62.363 61.300 0.020 0.000 1.368 30 I CB -0.143 37.880 38.000 0.038 0.000 1.058 30 I HN 0.099 nan 8.210 nan 0.000 0.410 31 L N 0.009 121.260 121.223 0.046 0.000 2.109 31 L HA -0.146 4.190 4.340 -0.008 0.000 0.207 31 L C 2.482 179.302 176.870 -0.084 0.000 1.086 31 L CA 1.224 56.093 54.840 0.049 0.000 0.760 31 L CB -0.554 41.629 42.059 0.206 0.000 0.910 31 L HN 0.235 nan 8.230 nan 0.000 0.437 32 E N -0.351 119.894 120.200 0.075 0.000 2.110 32 E HA -0.168 4.177 4.350 -0.008 0.000 0.193 32 E C 2.086 178.619 176.600 -0.112 0.000 0.988 32 E CA 1.694 58.126 56.400 0.052 0.000 0.804 32 E CB -0.094 29.691 29.700 0.142 0.000 0.745 32 E HN 0.454 nan 8.360 nan 0.000 0.458 33 T N 0.930 115.427 114.554 -0.095 0.000 2.821 33 T HA -0.097 4.248 4.350 -0.008 0.000 0.267 33 T C 2.004 176.578 174.700 -0.210 0.000 1.046 33 T CA 1.094 63.127 62.100 -0.112 0.000 1.139 33 T CB -0.134 68.694 68.868 -0.067 0.000 0.871 33 T HN 0.225 nan 8.240 nan 0.000 0.454 34 A N 1.581 124.234 122.820 -0.279 0.000 1.877 34 A HA 0.174 4.490 4.320 -0.008 0.000 0.216 34 A C 2.658 179.771 177.584 -0.785 0.000 1.186 34 A CA 1.765 53.557 52.037 -0.408 0.000 0.620 34 A CB -1.136 17.693 19.000 -0.285 0.000 0.822 34 A HN 0.493 nan 8.150 nan 0.000 0.443 35 A N 0.712 122.877 122.820 -1.092 0.000 1.940 35 A HA -0.200 4.116 4.320 -0.008 0.000 0.219 35 A C 2.023 179.315 177.584 -0.487 0.000 1.176 35 A CA 1.811 53.115 52.037 -1.221 0.000 0.631 35 A CB -0.585 17.645 19.000 -1.283 0.000 0.814 35 A HN 0.809 nan 8.150 nan 0.000 0.446 36 E N -1.574 118.444 120.200 -0.304 0.000 2.112 36 E HA -0.095 4.250 4.350 -0.008 0.000 0.190 36 E C 2.036 178.566 176.600 -0.118 0.000 0.979 36 E CA 1.245 57.564 56.400 -0.135 0.000 0.814 36 E CB -0.757 28.901 29.700 -0.070 0.000 0.762 36 E HN 0.606 nan 8.360 nan 0.000 0.460 37 F N 2.055 121.913 119.950 -0.154 0.000 2.269 37 F HA 0.340 4.862 4.527 -0.008 0.000 0.301 37 F C 2.522 178.275 175.800 -0.079 0.000 1.082 37 F CA 1.214 59.151 58.000 -0.105 0.000 1.360 37 F CB -0.754 38.177 39.000 -0.115 0.000 1.041 37 F HN 0.361 nan 8.300 nan 0.000 0.512 38 A N -0.675 122.057 122.820 -0.147 0.000 2.251 38 A HA 0.290 4.605 4.320 -0.008 0.000 0.209 38 A C 0.863 178.468 177.584 0.035 0.000 1.187 38 A CA 0.620 52.632 52.037 -0.042 0.000 0.823 38 A CB -0.949 17.983 19.000 -0.112 0.000 0.846 38 A HN 0.671 nan 8.150 nan 0.000 0.486 39 E N -1.763 118.436 120.200 -0.002 0.000 2.297 39 E HA -0.251 4.094 4.350 -0.008 0.000 0.228 39 E C -0.600 176.047 176.600 0.079 0.000 1.213 39 E CA 0.386 56.803 56.400 0.029 0.000 0.712 39 E CB -2.048 27.666 29.700 0.024 0.000 1.202 39 E HN 0.630 nan 8.360 nan 0.000 0.376 40 F N 2.308 122.215 119.950 -0.071 0.000 2.375 40 F HA 0.082 4.605 4.527 -0.007 0.000 0.362 40 F C 1.757 177.594 175.800 0.062 0.000 1.129 40 F CA -0.357 57.652 58.000 0.014 0.000 1.154 40 F CB 0.649 39.639 39.000 -0.017 0.000 1.205 40 F HN 0.019 nan 8.300 nan 0.000 0.513 41 Q N 3.414 123.237 119.800 0.038 0.000 2.398 41 Q HA 0.106 4.441 4.340 -0.008 0.000 0.204 41 Q C 1.406 177.507 176.000 0.167 0.000 0.932 41 Q CA 0.966 56.828 55.803 0.100 0.000 0.916 41 Q CB -0.200 28.556 28.738 0.029 0.000 1.024 41 Q HN 0.776 nan 8.270 nan 0.000 0.504 42 G N 0.572 109.482 108.800 0.183 0.000 3.181 42 G HA2 0.073 4.028 3.960 -0.008 0.000 0.219 42 G HA3 0.073 4.028 3.960 -0.008 0.000 0.219 42 G C -0.531 174.617 174.900 0.413 0.000 1.182 42 G CA -0.532 44.717 45.100 0.248 0.000 0.791 42 G HN 0.234 nan 8.290 nan 0.000 0.537 43 F N 2.067 122.233 119.950 0.360 0.000 2.467 43 F HA 0.594 5.117 4.527 -0.008 0.000 0.362 43 F C 0.093 175.966 175.800 0.122 0.000 1.090 43 F CA -0.749 57.413 58.000 0.270 0.000 1.202 43 F CB 0.678 39.824 39.000 0.243 0.000 1.113 43 F HN -0.164 nan 8.300 nan 0.000 0.541 44 M N 5.403 124.708 119.600 -0.491 0.000 2.457 44 M HA 0.299 4.774 4.480 -0.008 0.000 0.300 44 M C -0.411 175.473 176.300 -0.692 0.000 1.141 44 M CA -0.550 54.486 55.300 -0.439 0.000 0.901 44 M CB 2.309 34.813 32.600 -0.160 0.000 1.687 44 M HN 0.656 nan 8.290 nan 0.000 0.449 45 T N -1.173 113.013 114.554 -0.614 0.000 2.924 45 T HA 0.743 5.089 4.350 -0.008 0.000 0.291 45 T C -0.827 173.503 174.700 -0.616 0.000 1.045 45 T CA -0.626 61.182 62.100 -0.487 0.000 1.015 45 T CB 2.008 70.719 68.868 -0.262 0.000 1.103 45 T HN 0.686 nan 8.240 nan 0.000 0.496 46 H N 0.210 119.182 119.070 -0.164 0.000 2.877 46 H HA 0.443 4.994 4.556 -0.008 0.000 0.347 46 H C -1.101 174.180 175.328 -0.077 0.000 1.042 46 H CA -0.583 55.405 56.048 -0.100 0.000 1.276 46 H CB 2.045 31.698 29.762 -0.180 0.000 1.681 46 H HN 0.499 nan 8.280 nan 0.000 0.521 47 V N 4.029 124.000 119.914 0.096 0.000 2.465 47 V HA 0.250 4.366 4.120 -0.008 0.000 0.279 47 V C 0.516 176.680 176.094 0.117 0.000 1.045 47 V CA -0.569 61.782 62.300 0.086 0.000 0.938 47 V CB 1.312 33.181 31.823 0.077 0.000 0.986 47 V HN 0.541 nan 8.190 nan 0.000 0.467 48 V N 1.952 121.934 119.914 0.112 0.000 2.914 48 V HA 0.955 5.070 4.120 -0.008 0.000 0.314 48 V C -0.157 175.994 176.094 0.095 0.000 1.084 48 V CA -0.460 61.927 62.300 0.144 0.000 0.963 48 V CB 2.042 34.002 31.823 0.228 0.000 1.025 48 V HN 0.889 nan 8.190 nan 0.000 0.432 49 T N -0.223 114.390 114.554 0.097 0.000 2.932 49 T HA 0.651 4.997 4.350 -0.008 0.000 0.289 49 T C -2.196 172.555 174.700 0.086 0.000 1.039 49 T CA -2.050 60.082 62.100 0.052 0.000 1.024 49 T CB 1.887 70.766 68.868 0.019 0.000 1.090 49 T HN 0.466 nan 8.240 nan 0.000 0.496 50 P HA -0.054 nan 4.420 nan 0.000 0.218 50 P C 0.886 178.277 177.300 0.152 0.000 1.148 50 P CA 0.974 64.046 63.100 -0.048 0.000 0.822 50 P CB 0.005 31.659 31.700 -0.077 0.000 0.784 51 N N -2.397 116.375 118.700 0.120 0.000 2.204 51 N HA 0.041 4.777 4.740 -0.008 0.000 0.219 51 N C -0.075 175.479 175.510 0.074 0.000 1.151 51 N CA -0.301 52.819 53.050 0.118 0.000 0.867 51 N CB -1.121 37.399 38.487 0.056 0.000 1.043 51 N HN -0.121 nan 8.380 nan 0.000 0.516 52 N N -1.370 117.388 118.700 0.096 0.000 2.753 52 N HA -0.212 4.523 4.740 -0.008 0.000 0.251 52 N C 0.092 175.605 175.510 0.005 0.000 1.097 52 N CA 1.379 54.450 53.050 0.036 0.000 0.786 52 N CB -1.687 36.774 38.487 -0.043 0.000 1.137 52 N HN 0.827 nan 8.380 nan 0.000 0.566 53 R N 0.679 121.183 120.500 0.005 0.000 2.674 53 R HA 0.686 5.021 4.340 -0.008 0.000 0.266 53 R C -2.602 173.683 176.300 -0.025 0.000 1.016 53 R CA -1.401 54.692 56.100 -0.012 0.000 1.062 53 R CB -0.459 29.835 30.300 -0.011 0.000 1.142 53 R HN -0.114 nan 8.270 nan 0.000 0.517 54 P HA 0.091 nan 4.420 nan 0.000 0.264 54 P C -0.524 176.723 177.300 -0.087 0.000 1.183 54 P CA -0.063 63.001 63.100 -0.061 0.000 0.763 54 P CB 0.363 32.032 31.700 -0.052 0.000 0.807 55 L N 3.769 124.903 121.223 -0.149 0.000 2.397 55 L HA 0.220 4.556 4.340 -0.008 0.000 0.271 55 L C 0.472 177.228 176.870 -0.190 0.000 1.148 55 L CA -0.534 54.188 54.840 -0.196 0.000 0.825 55 L CB 0.297 42.133 42.059 -0.371 0.000 1.117 55 L HN 0.218 nan 8.230 nan 0.000 0.456 56 I N 3.052 123.545 120.570 -0.128 0.000 2.291 56 I HA 0.246 4.412 4.170 -0.008 0.000 0.292 56 I C 0.868 176.939 176.117 -0.075 0.000 1.064 56 I CA -0.003 61.246 61.300 -0.085 0.000 1.269 56 I CB 0.240 38.214 38.000 -0.044 0.000 1.418 56 I HN 0.542 nan 8.210 nan 0.000 0.485 57 G N 6.529 115.291 108.800 -0.065 0.000 2.547 57 G HA2 0.507 4.462 3.960 -0.008 0.000 0.291 57 G HA3 0.507 4.462 3.960 -0.008 0.000 0.291 57 G C 0.153 175.119 174.900 0.110 0.000 1.211 57 G CA -0.726 44.435 45.100 0.102 0.000 0.950 57 G HN 0.500 nan 8.290 nan 0.000 0.504 58 R N -1.100 119.484 120.500 0.141 0.000 2.615 58 R HA 0.444 4.780 4.340 -0.008 0.000 0.270 58 R C 1.136 177.466 176.300 0.050 0.000 1.081 58 R CA 0.800 56.931 56.100 0.052 0.000 1.154 58 R CB 0.647 30.952 30.300 0.007 0.000 1.063 58 R HN 1.075 nan 8.270 nan 0.000 0.519 59 G N -0.018 108.796 108.800 0.023 0.000 2.147 59 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.244 59 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.244 59 G C 0.674 175.588 174.900 0.023 0.000 1.005 59 G CA 0.402 45.514 45.100 0.020 0.000 0.713 59 G HN 1.170 nan 8.290 nan 0.000 0.515 60 G N -0.747 108.064 108.800 0.019 0.000 2.246 60 G HA2 -0.053 3.902 3.960 -0.008 0.000 0.273 60 G HA3 -0.053 3.902 3.960 -0.008 0.000 0.273 60 G C 0.442 175.352 174.900 0.016 0.000 1.055 60 G CA 0.926 46.034 45.100 0.013 0.000 0.851 60 G HN 2.213 nan 8.290 nan 0.000 0.500 61 I N -2.369 118.217 120.570 0.026 0.000 2.863 61 I HA 0.922 5.087 4.170 -0.008 0.000 0.311 61 I C 0.229 176.342 176.117 -0.008 0.000 1.026 61 I CA -0.707 60.606 61.300 0.022 0.000 1.077 61 I CB 2.398 40.433 38.000 0.057 0.000 1.262 61 I HN 0.344 nan 8.210 nan 0.000 0.461 62 S N 2.501 118.188 115.700 -0.021 0.000 2.542 62 S HA 0.769 5.235 4.470 -0.008 0.000 0.293 62 S C -0.816 173.743 174.600 -0.070 0.000 1.089 62 S CA -0.673 57.493 58.200 -0.057 0.000 0.961 62 S CB 1.914 65.087 63.200 -0.044 0.000 1.062 62 S HN 0.549 nan 8.310 nan 0.000 0.483 63 V N 2.687 122.523 119.914 -0.130 0.000 2.376 63 V HA 0.470 4.585 4.120 -0.008 0.000 0.287 63 V C -0.516 175.518 176.094 -0.100 0.000 1.015 63 V CA -0.443 61.775 62.300 -0.137 0.000 0.834 63 V CB 1.079 32.712 31.823 -0.316 0.000 1.001 63 V HN 0.972 nan 8.190 nan 0.000 0.428 64 Q N 8.105 127.877 119.800 -0.047 0.000 2.360 64 Q HA 0.529 4.864 4.340 -0.008 0.000 0.254 64 Q C -2.371 173.625 176.000 -0.007 0.000 0.975 64 Q CA -1.248 54.539 55.803 -0.027 0.000 0.912 64 Q CB 1.645 30.374 28.738 -0.015 0.000 1.212 64 Q HN 0.551 nan 8.270 nan 0.000 0.452 65 P HA 0.266 nan 4.420 nan 0.000 0.278 65 P C -0.501 176.823 177.300 0.040 0.000 1.258 65 P CA -0.460 62.659 63.100 0.033 0.000 0.811 65 P CB 1.422 33.149 31.700 0.045 0.000 1.063 66 T N -3.290 111.306 114.554 0.069 0.000 3.200 66 T HA 0.633 4.979 4.350 -0.008 0.000 0.284 66 T C 0.230 174.976 174.700 0.077 0.000 1.009 66 T CA -0.328 61.808 62.100 0.060 0.000 0.907 66 T CB -0.194 68.708 68.868 0.056 0.000 1.120 66 T HN 0.630 nan 8.240 nan 0.000 0.534 67 A N 0.915 123.801 122.820 0.109 0.000 2.556 67 A HA 0.744 5.059 4.320 -0.008 0.000 0.294 67 A C -1.085 176.540 177.584 0.068 0.000 1.091 67 A CA -1.037 51.051 52.037 0.084 0.000 0.704 67 A CB 1.480 20.626 19.000 0.243 0.000 1.300 67 A HN 0.338 nan 8.150 nan 0.000 0.406 68 Q N 1.345 121.108 119.800 -0.063 0.000 2.230 68 Q HA 0.196 4.532 4.340 -0.008 0.000 0.248 68 Q C 0.726 176.686 176.000 -0.066 0.000 0.915 68 Q CA -0.716 55.006 55.803 -0.135 0.000 0.900 68 Q CB 1.293 29.844 28.738 -0.312 0.000 1.229 68 Q HN 0.934 nan 8.270 nan 0.000 0.439 69 W N 1.818 123.041 121.300 -0.129 0.000 2.402 69 W HA -0.167 4.490 4.660 -0.006 0.000 0.286 69 W C 0.572 176.858 176.519 -0.389 0.000 1.221 69 W CA 0.689 57.876 57.345 -0.264 0.000 1.257 69 W CB -0.218 28.747 29.460 -0.824 0.000 1.120 69 W HN 0.662 nan 8.180 nan 0.000 0.551 70 Q N 1.819 121.008 119.800 -1.019 0.000 2.297 70 Q HA -0.175 4.160 4.340 -0.008 0.000 0.208 70 Q C 2.491 178.271 176.000 -0.366 0.000 0.981 70 Q CA 2.832 58.115 55.803 -0.866 0.000 0.876 70 Q CB -0.519 27.624 28.738 -0.991 0.000 0.921 70 Q HN 0.414 nan 8.270 nan 0.000 0.446 71 S N -0.942 114.525 115.700 -0.387 0.000 2.561 71 S HA 0.024 4.490 4.470 -0.008 0.000 0.225 71 S C 0.054 174.348 174.600 -0.510 0.000 0.977 71 S CA -0.196 57.725 58.200 -0.464 0.000 0.926 71 S CB 0.021 62.861 63.200 -0.600 0.000 0.769 71 S HN 0.136 nan 8.310 nan 0.000 0.533 72 F N 2.318 122.304 119.950 0.061 0.000 2.334 72 F HA 0.456 4.978 4.527 -0.007 0.000 0.367 72 F C 0.670 176.610 175.800 0.234 0.000 1.115 72 F CA -1.224 56.826 58.000 0.083 0.000 1.116 72 F CB 1.204 40.301 39.000 0.162 0.000 1.230 72 F HN -0.003 nan 8.300 nan 0.000 0.484 73 D N 2.640 123.175 120.400 0.225 0.000 2.333 73 D HA 0.042 4.677 4.640 -0.008 0.000 0.208 73 D C -0.113 176.390 176.300 0.339 0.000 0.984 73 D CA 1.051 55.225 54.000 0.291 0.000 0.873 73 D CB 0.267 41.241 40.800 0.290 0.000 0.935 73 D HN 0.335 nan 8.370 nan 0.000 0.521 74 F N -2.285 117.768 119.950 0.172 0.000 2.713 74 F HA 0.619 5.141 4.527 -0.008 0.000 0.311 74 F C -0.893 174.956 175.800 0.083 0.000 1.141 74 F CA -0.954 57.098 58.000 0.087 0.000 0.939 74 F CB 1.590 40.630 39.000 0.067 0.000 1.325 74 F HN -0.338 nan 8.300 nan 0.000 0.453 75 T N 0.616 115.234 114.554 0.108 0.000 2.886 75 T HA 0.281 4.626 4.350 -0.008 0.000 0.330 75 T C -0.510 174.244 174.700 0.090 0.000 1.488 75 T CA -0.445 61.639 62.100 -0.026 0.000 1.054 75 T CB 1.567 70.313 68.868 -0.204 0.000 1.348 75 T HN 0.829 nan 8.240 nan 0.000 0.489 76 N N 1.431 120.168 118.700 0.061 0.000 2.216 76 N HA 0.278 5.013 4.740 -0.008 0.000 0.183 76 N C 0.062 175.562 175.510 -0.016 0.000 1.017 76 N CA 0.971 54.051 53.050 0.051 0.000 0.861 76 N CB 0.147 38.616 38.487 -0.030 0.000 0.986 76 N HN 0.511 nan 8.380 nan 0.000 0.428 77 I N 0.282 120.786 120.570 -0.110 0.000 2.607 77 I HA 0.277 4.442 4.170 -0.008 0.000 0.290 77 I C -1.608 174.417 176.117 -0.153 0.000 1.129 77 I CA -0.911 60.315 61.300 -0.124 0.000 1.042 77 I CB 2.610 40.501 38.000 -0.181 0.000 1.242 77 I HN -0.118 nan 8.210 nan 0.000 0.421 78 L N 7.657 128.792 121.223 -0.146 0.000 2.333 78 L HA 0.653 4.989 4.340 -0.008 0.000 0.280 78 L C -1.099 175.694 176.870 -0.129 0.000 1.004 78 L CA -0.078 54.653 54.840 -0.182 0.000 0.820 78 L CB 1.295 43.188 42.059 -0.276 0.000 1.247 78 L HN 0.399 nan 8.230 nan 0.000 0.416 79 I N 6.213 126.720 120.570 -0.105 0.000 2.354 79 I HA 0.391 4.556 4.170 -0.008 0.000 0.292 79 I C -0.550 175.534 176.117 -0.055 0.000 0.989 79 I CA -0.484 60.769 61.300 -0.078 0.000 1.188 79 I CB 1.558 39.517 38.000 -0.068 0.000 1.342 79 I HN 0.505 nan 8.210 nan 0.000 0.457 80 I N 5.323 125.861 120.570 -0.054 0.000 2.330 80 I HA 0.379 4.544 4.170 -0.008 0.000 0.289 80 I C 0.888 176.991 176.117 -0.024 0.000 1.001 80 I CA -0.210 61.069 61.300 -0.035 0.000 1.193 80 I CB 1.533 39.507 38.000 -0.044 0.000 1.345 80 I HN 0.658 nan 8.210 nan 0.000 0.461 81 G N 3.451 112.253 108.800 0.004 0.000 2.535 81 G HA2 0.205 4.160 3.960 -0.008 0.000 0.282 81 G HA3 0.205 4.160 3.960 -0.008 0.000 0.282 81 G C -0.077 174.849 174.900 0.042 0.000 1.350 81 G CA -0.411 44.703 45.100 0.023 0.000 1.039 81 G HN 0.518 nan 8.290 nan 0.000 0.509 82 S N -1.201 114.543 115.700 0.074 0.000 2.558 82 S HA 0.012 4.478 4.470 -0.008 0.000 0.288 82 S C 1.298 175.949 174.600 0.084 0.000 1.318 82 S CA 0.011 58.260 58.200 0.081 0.000 1.056 82 S CB -0.084 63.185 63.200 0.115 0.000 0.853 82 S HN 0.641 nan 8.310 nan 0.000 0.505 83 I N 2.148 122.739 120.570 0.035 0.000 3.914 83 I HA 0.473 4.638 4.170 -0.008 0.000 0.333 83 I C 1.132 177.264 176.117 0.025 0.000 1.449 83 I CA -0.201 61.112 61.300 0.022 0.000 1.135 83 I CB -0.937 37.052 38.000 -0.019 0.000 1.073 83 I HN 0.847 nan 8.210 nan 0.000 0.401 84 G N 2.719 111.557 108.800 0.065 0.000 2.611 84 G HA2 -0.407 3.548 3.960 -0.008 0.000 0.301 84 G HA3 -0.407 3.548 3.960 -0.008 0.000 0.301 84 G C -0.241 174.619 174.900 -0.067 0.000 1.233 84 G CA 0.729 45.878 45.100 0.082 0.000 0.993 84 G HN 0.653 nan 8.290 nan 0.000 0.553 85 D N 2.082 122.484 120.400 0.004 0.000 2.336 85 D HA 0.513 5.148 4.640 -0.008 0.000 0.249 85 D C -0.862 175.293 176.300 -0.242 0.000 1.213 85 D CA -1.844 52.111 54.000 -0.076 0.000 0.870 85 D CB 1.151 42.006 40.800 0.092 0.000 1.076 85 D HN 0.025 nan 8.370 nan 0.000 0.483 86 P HA -0.082 nan 4.420 nan 0.000 0.223 86 P C 1.423 178.551 177.300 -0.287 0.000 1.151 86 P CA 0.175 62.949 63.100 -0.544 0.000 0.787 86 P CB 0.194 31.140 31.700 -1.256 0.000 0.788 87 L N 0.270 121.367 121.223 -0.210 0.000 2.131 87 L HA -0.165 4.171 4.340 -0.008 0.000 0.210 87 L C 2.093 178.937 176.870 -0.044 0.000 1.092 87 L CA 2.044 56.836 54.840 -0.079 0.000 0.759 87 L CB -0.909 41.149 42.059 -0.001 0.000 0.903 87 L HN -0.114 nan 8.230 nan 0.000 0.435 88 E N -1.272 118.905 120.200 -0.038 0.000 2.127 88 E HA -0.077 4.269 4.350 -0.008 0.000 0.191 88 E C 2.112 178.706 176.600 -0.010 0.000 0.964 88 E CA 1.212 57.607 56.400 -0.008 0.000 0.832 88 E CB -0.156 29.553 29.700 0.016 0.000 0.790 88 E HN 0.526 nan 8.360 nan 0.000 0.465 89 S N -0.217 115.466 115.700 -0.028 0.000 2.483 89 S HA 0.033 4.499 4.470 -0.008 0.000 0.221 89 S C 1.901 176.510 174.600 0.014 0.000 1.030 89 S CA 0.357 58.554 58.200 -0.006 0.000 0.925 89 S CB -0.323 62.871 63.200 -0.009 0.000 0.795 89 S HN 0.235 nan 8.310 nan 0.000 0.511 90 L N 2.770 123.993 121.223 -0.001 0.000 2.012 90 L HA -0.039 4.297 4.340 -0.008 0.000 0.210 90 L C 1.319 178.268 176.870 0.131 0.000 1.073 90 L CA 2.102 56.992 54.840 0.083 0.000 0.748 90 L CB -0.810 41.293 42.059 0.074 0.000 0.891 90 L HN 0.145 nan 8.230 nan 0.000 0.431 91 D N -0.819 119.620 120.400 0.065 0.000 2.347 91 D HA -0.061 4.574 4.640 -0.008 0.000 0.215 91 D C 1.735 178.079 176.300 0.073 0.000 0.976 91 D CA 0.644 54.679 54.000 0.059 0.000 0.884 91 D CB 0.088 40.896 40.800 0.013 0.000 0.915 91 D HN 0.437 nan 8.370 nan 0.000 0.526 92 K N 0.003 120.444 120.400 0.068 0.000 2.404 92 K HA 0.181 4.496 4.320 -0.008 0.000 0.194 92 K C 0.594 177.238 176.600 0.072 0.000 1.023 92 K CA -0.048 56.275 56.287 0.060 0.000 1.094 92 K CB 0.958 33.481 32.500 0.037 0.000 0.841 92 K HN 0.116 nan 8.250 nan 0.000 0.523 93 I N 2.627 123.261 120.570 0.108 0.000 2.533 93 I HA -0.063 4.102 4.170 -0.008 0.000 0.284 93 I C 0.458 176.651 176.117 0.127 0.000 1.109 93 I CA -0.403 60.939 61.300 0.070 0.000 1.412 93 I CB 0.255 38.268 38.000 0.022 0.000 1.396 93 I HN 0.055 nan 8.210 nan 0.000 0.543 94 D N 9.867 130.295 120.400 0.047 0.000 2.662 94 D HA -0.059 4.577 4.640 -0.008 0.000 0.237 94 D C -1.444 174.945 176.300 0.149 0.000 1.154 94 D CA -1.213 52.837 54.000 0.083 0.000 0.861 94 D CB 1.037 41.875 40.800 0.063 0.000 1.146 94 D HN 0.241 nan 8.370 nan 0.000 0.518 95 P HA -0.140 nan 4.420 nan 0.000 0.218 95 P C 0.865 178.330 177.300 0.276 0.000 1.146 95 P CA 1.399 64.695 63.100 0.327 0.000 0.813 95 P CB 0.084 31.893 31.700 0.183 0.000 0.778 96 A N -1.018 121.922 122.820 0.199 0.000 2.067 96 A HA -0.089 4.226 4.320 -0.008 0.000 0.219 96 A C 2.168 179.831 177.584 0.133 0.000 1.158 96 A CA 0.943 53.119 52.037 0.233 0.000 0.661 96 A CB -1.448 17.746 19.000 0.323 0.000 0.801 96 A HN 0.149 nan 8.150 nan 0.000 0.452 97 L N -1.898 119.238 121.223 -0.145 0.000 2.093 97 L HA -0.122 4.214 4.340 -0.008 0.000 0.208 97 L C 2.282 179.035 176.870 -0.196 0.000 1.085 97 L CA 1.060 55.615 54.840 -0.474 0.000 0.755 97 L CB -0.454 41.167 42.059 -0.730 0.000 0.904 97 L HN 0.426 nan 8.230 nan 0.000 0.435 98 F N 0.161 120.113 119.950 0.004 0.000 2.134 98 F HA -0.235 4.287 4.527 -0.008 0.000 0.299 98 F C 2.291 178.136 175.800 0.074 0.000 1.097 98 F CA 1.187 59.207 58.000 0.033 0.000 1.264 98 F CB -0.615 38.400 39.000 0.025 0.000 1.001 98 F HN 0.109 nan 8.300 nan 0.000 0.479 99 D N -0.653 119.918 120.400 0.285 0.000 2.116 99 D HA -0.251 4.384 4.640 -0.008 0.000 0.193 99 D C 1.873 178.333 176.300 0.267 0.000 0.998 99 D CA 1.334 55.479 54.000 0.242 0.000 0.836 99 D CB -0.816 40.129 40.800 0.241 0.000 0.951 99 D HN 0.388 nan 8.370 nan 0.000 0.449 100 W N 1.546 122.895 121.300 0.083 0.000 2.335 100 W HA -0.138 4.517 4.660 -0.008 0.000 0.311 100 W C 2.199 178.750 176.519 0.053 0.000 1.213 100 W CA 1.255 58.659 57.345 0.098 0.000 1.274 100 W CB -0.615 28.882 29.460 0.061 0.000 1.148 100 W HN -0.085 nan 8.180 nan 0.000 0.498 101 I N 0.314 120.888 120.570 0.008 0.000 2.208 101 I HA -0.351 3.814 4.170 -0.008 0.000 0.245 101 I C 2.697 178.782 176.117 -0.053 0.000 1.097 101 I CA 1.675 62.877 61.300 -0.162 0.000 1.363 101 I CB -0.678 37.269 38.000 -0.089 0.000 1.051 101 I HN -0.031 nan 8.210 nan 0.000 0.413 102 R N 0.569 121.099 120.500 0.050 0.000 2.073 102 R HA -0.176 4.160 4.340 -0.008 0.000 0.234 102 R C 2.234 178.593 176.300 0.099 0.000 1.134 102 R CA 1.570 57.724 56.100 0.091 0.000 0.952 102 R CB -0.245 30.119 30.300 0.107 0.000 0.850 102 R HN 0.453 nan 8.270 nan 0.000 0.433 103 E N 0.529 120.777 120.200 0.080 0.000 2.051 103 E HA -0.194 4.152 4.350 -0.008 0.000 0.192 103 E C 2.076 178.688 176.600 0.019 0.000 0.991 103 E CA 1.164 57.607 56.400 0.071 0.000 0.799 103 E CB -0.118 29.655 29.700 0.122 0.000 0.748 103 E HN 0.274 nan 8.360 nan 0.000 0.449 104 L N 0.456 121.631 121.223 -0.079 0.000 2.083 104 L HA -0.204 4.131 4.340 -0.008 0.000 0.209 104 L C 2.766 179.619 176.870 -0.028 0.000 1.083 104 L CA 1.203 55.980 54.840 -0.106 0.000 0.752 104 L CB -0.663 41.207 42.059 -0.315 0.000 0.899 104 L HN 0.323 nan 8.230 nan 0.000 0.433 105 H N 0.789 119.809 119.070 -0.085 0.000 2.321 105 H HA -0.152 4.400 4.556 -0.007 0.000 0.300 105 H C 2.317 177.637 175.328 -0.013 0.000 1.087 105 H CA 1.616 57.638 56.048 -0.043 0.000 1.319 105 H CB 0.112 29.852 29.762 -0.037 0.000 1.379 105 H HN 0.277 nan 8.280 nan 0.000 0.501 106 L N 0.601 121.793 121.223 -0.053 0.000 2.079 106 L HA -0.182 4.154 4.340 -0.008 0.000 0.210 106 L C 2.276 179.092 176.870 -0.090 0.000 1.081 106 L CA 1.423 56.214 54.840 -0.081 0.000 0.752 106 L CB -0.202 41.868 42.059 0.019 0.000 0.896 106 L HN 0.214 nan 8.230 nan 0.000 0.433 107 K N -0.393 119.978 120.400 -0.048 0.000 2.487 107 K HA 0.126 4.441 4.320 -0.008 0.000 0.192 107 K C 1.123 177.703 176.600 -0.033 0.000 1.027 107 K CA 0.552 56.828 56.287 -0.019 0.000 1.054 107 K CB 0.346 32.867 32.500 0.034 0.000 0.824 107 K HN 0.420 nan 8.250 nan 0.000 0.510 108 G N 0.652 109.396 108.800 -0.092 0.000 2.179 108 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.220 108 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.220 108 G C 0.045 174.932 174.900 -0.021 0.000 0.990 108 G CA -0.227 44.828 45.100 -0.075 0.000 0.646 108 G HN 0.246 nan 8.290 nan 0.000 0.517 109 S N 1.245 116.940 115.700 -0.008 0.000 2.560 109 S HA 0.360 4.825 4.470 -0.008 0.000 0.284 109 S C 0.682 175.325 174.600 0.070 0.000 1.327 109 S CA 0.021 58.238 58.200 0.029 0.000 1.055 109 S CB 0.832 64.019 63.200 -0.023 0.000 0.868 109 S HN 0.454 nan 8.310 nan 0.000 0.506 110 K N 2.215 122.676 120.400 0.101 0.000 2.368 110 K HA 0.239 4.554 4.320 -0.008 0.000 0.282 110 K C -0.529 176.121 176.600 0.083 0.000 1.035 110 K CA -0.103 56.278 56.287 0.155 0.000 0.973 110 K CB 0.279 32.860 32.500 0.135 0.000 0.957 110 K HN 0.371 nan 8.250 nan 0.000 0.474 111 I N 3.524 124.186 120.570 0.153 0.000 2.389 111 I HA 0.224 4.390 4.170 -0.008 0.000 0.288 111 I C -0.272 175.898 176.117 0.089 0.000 0.999 111 I CA -0.872 60.466 61.300 0.062 0.000 1.129 111 I CB 1.328 39.351 38.000 0.039 0.000 1.288 111 I HN 0.236 nan 8.210 nan 0.000 0.444 112 V N 5.455 125.367 119.914 -0.002 0.000 2.409 112 V HA 0.730 4.846 4.120 -0.008 0.000 0.291 112 V C 0.267 176.342 176.094 -0.032 0.000 1.020 112 V CA -0.620 61.676 62.300 -0.006 0.000 0.848 112 V CB 1.677 33.438 31.823 -0.103 0.000 0.990 112 V HN 0.862 nan 8.190 nan 0.000 0.430 113 A N 6.893 129.703 122.820 -0.016 0.000 2.318 113 A HA 0.918 5.234 4.320 -0.008 0.000 0.317 113 A C -0.525 177.022 177.584 -0.062 0.000 1.159 113 A CA -0.568 51.448 52.037 -0.035 0.000 0.799 113 A CB 0.845 19.834 19.000 -0.018 0.000 1.194 113 A HN 0.963 nan 8.150 nan 0.000 0.479 114 I N -0.012 120.500 120.570 -0.096 0.000 2.530 114 I HA 0.733 4.898 4.170 -0.008 0.000 0.297 114 I C 0.217 176.315 176.117 -0.031 0.000 1.011 114 I CA -0.570 60.630 61.300 -0.166 0.000 1.107 114 I CB 1.604 39.323 38.000 -0.468 0.000 1.285 114 I HN 0.832 nan 8.210 nan 0.000 0.436 115 D N 3.566 123.999 120.400 0.056 0.000 3.452 115 D HA -0.320 4.316 4.640 -0.008 0.000 0.164 115 D C 1.134 177.514 176.300 0.133 0.000 1.074 115 D CA 3.008 57.096 54.000 0.146 0.000 1.069 115 D CB -0.712 40.175 40.800 0.146 0.000 0.527 115 D HN 0.999 nan 8.370 nan 0.000 0.558 116 T N -2.126 112.515 114.554 0.145 0.000 3.148 116 T HA 0.301 4.646 4.350 -0.008 0.000 0.253 116 T C 1.860 176.683 174.700 0.204 0.000 1.134 116 T CA 1.039 63.246 62.100 0.179 0.000 1.051 116 T CB -0.585 68.190 68.868 -0.156 0.000 0.959 116 T HN 0.577 nan 8.240 nan 0.000 0.525 117 G N 1.753 110.620 108.800 0.112 0.000 2.501 117 G HA2 -0.085 3.870 3.960 -0.008 0.000 0.220 117 G HA3 -0.085 3.870 3.960 -0.008 0.000 0.220 117 G C 1.324 176.297 174.900 0.121 0.000 1.114 117 G CA 0.466 45.620 45.100 0.090 0.000 0.757 117 G HN 0.599 nan 8.290 nan 0.000 0.559 118 I N -0.242 120.408 120.570 0.134 0.000 2.335 118 I HA -0.162 4.004 4.170 -0.008 0.000 0.251 118 I C 2.275 178.491 176.117 0.165 0.000 1.129 118 I CA 0.721 62.066 61.300 0.075 0.000 1.402 118 I CB -0.215 37.756 38.000 -0.048 0.000 1.069 118 I HN 0.087 nan 8.210 nan 0.000 0.424 119 F N 0.215 120.264 119.950 0.165 0.000 2.161 119 F HA -0.214 4.306 4.527 -0.012 0.000 0.300 119 F C 2.415 178.309 175.800 0.157 0.000 1.089 119 F CA 1.361 59.517 58.000 0.261 0.000 1.282 119 F CB -1.053 38.107 39.000 0.267 0.000 1.010 119 F HN -0.159 nan 8.300 nan 0.000 0.485 120 V N 0.203 120.312 119.914 0.326 0.000 2.261 120 V HA -0.283 3.833 4.120 -0.008 0.000 0.246 120 V C 2.502 178.711 176.094 0.190 0.000 1.047 120 V CA 1.895 64.364 62.300 0.282 0.000 1.015 120 V CB -1.174 30.705 31.823 0.093 0.000 0.642 120 V HN 0.351 nan 8.190 nan 0.000 0.446 121 V N -0.683 119.264 119.914 0.054 0.000 2.427 121 V HA -0.088 4.027 4.120 -0.008 0.000 0.248 121 V C 2.508 178.528 176.094 -0.124 0.000 1.051 121 V CA 1.697 63.978 62.300 -0.031 0.000 1.048 121 V CB -1.371 30.411 31.823 -0.070 0.000 0.666 121 V HN 0.385 nan 8.190 nan 0.000 0.456 122 A N 0.831 123.507 122.820 -0.240 0.000 1.865 122 A HA -0.277 4.038 4.320 -0.008 0.000 0.217 122 A C 2.421 179.635 177.584 -0.615 0.000 1.191 122 A CA 2.585 54.261 52.037 -0.603 0.000 0.623 122 A CB -0.799 17.501 19.000 -1.166 0.000 0.826 122 A HN 0.606 nan 8.150 nan 0.000 0.444 123 K N -0.504 119.667 120.400 -0.382 0.000 2.152 123 K HA -0.086 4.229 4.320 -0.008 0.000 0.206 123 K C 1.902 178.455 176.600 -0.077 0.000 1.048 123 K CA 1.164 57.433 56.287 -0.031 0.000 0.933 123 K CB -0.285 32.290 32.500 0.124 0.000 0.721 123 K HN 0.411 nan 8.250 nan 0.000 0.447 124 A N -0.017 122.830 122.820 0.045 0.000 2.168 124 A HA 0.111 4.427 4.320 -0.008 0.000 0.215 124 A C 1.333 178.905 177.584 -0.021 0.000 1.152 124 A CA 1.060 53.159 52.037 0.104 0.000 0.716 124 A CB -0.441 18.684 19.000 0.208 0.000 0.794 124 A HN 0.547 nan 8.150 nan 0.000 0.465 125 G N -1.326 107.420 108.800 -0.090 0.000 2.132 125 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.228 125 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.228 125 G C 0.581 175.408 174.900 -0.122 0.000 1.000 125 G CA 0.354 45.396 45.100 -0.097 0.000 0.693 125 G HN 0.451 nan 8.290 nan 0.000 0.515 126 L N -0.469 120.649 121.223 -0.175 0.000 2.509 126 L HA 0.289 4.625 4.340 -0.008 0.000 0.222 126 L C 1.502 178.246 176.870 -0.209 0.000 1.123 126 L CA 0.321 54.995 54.840 -0.277 0.000 0.856 126 L CB 0.004 41.827 42.059 -0.393 0.000 0.985 126 L HN 0.237 nan 8.230 nan 0.000 0.456 127 L N 0.853 121.981 121.223 -0.158 0.000 2.399 127 L HA 0.104 4.439 4.340 -0.008 0.000 0.257 127 L C 1.322 178.140 176.870 -0.086 0.000 1.236 127 L CA -0.169 54.599 54.840 -0.121 0.000 1.144 127 L CB 0.261 42.248 42.059 -0.120 0.000 1.379 127 L HN 0.250 nan 8.230 nan 0.000 0.414 128 Q N 0.412 120.172 119.800 -0.066 0.000 2.152 128 Q HA -0.244 4.092 4.340 -0.008 0.000 0.206 128 Q C 1.368 177.346 176.000 -0.037 0.000 0.985 128 Q CA 1.590 57.370 55.803 -0.037 0.000 0.863 128 Q CB -0.062 28.670 28.738 -0.011 0.000 0.904 128 Q HN 0.670 nan 8.270 nan 0.000 0.422 129 Q N 0.259 120.032 119.800 -0.044 0.000 2.444 129 Q HA 0.013 4.348 4.340 -0.008 0.000 0.206 129 Q C -0.426 175.551 176.000 -0.039 0.000 0.948 129 Q CA -0.071 55.708 55.803 -0.040 0.000 0.946 129 Q CB 0.006 28.717 28.738 -0.046 0.000 1.027 129 Q HN 0.412 nan 8.270 nan 0.000 0.513 130 N N 0.919 119.593 118.700 -0.042 0.000 2.716 130 N HA -0.204 4.532 4.740 -0.008 0.000 0.250 130 N C -1.303 174.192 175.510 -0.025 0.000 1.033 130 N CA 0.679 53.710 53.050 -0.032 0.000 0.727 130 N CB -0.521 37.955 38.487 -0.019 0.000 0.950 130 N HN 0.169 nan 8.380 nan 0.000 0.541 131 K N -0.070 120.304 120.400 -0.043 0.000 2.385 131 K HA 0.904 5.220 4.320 -0.008 0.000 0.248 131 K C -0.565 175.986 176.600 -0.081 0.000 0.955 131 K CA -0.545 55.712 56.287 -0.051 0.000 0.816 131 K CB 2.225 34.689 32.500 -0.059 0.000 1.250 131 K HN 0.130 nan 8.250 nan 0.000 0.434 132 A N 0.583 123.330 122.820 -0.121 0.000 2.567 132 A HA 0.788 5.104 4.320 -0.008 0.000 0.289 132 A C -1.382 176.032 177.584 -0.284 0.000 1.177 132 A CA -0.737 51.162 52.037 -0.231 0.000 0.694 132 A CB 1.175 19.967 19.000 -0.346 0.000 1.292 132 A HN 0.486 nan 8.150 nan 0.000 0.425 133 V N -2.469 117.233 119.914 -0.353 0.000 3.001 133 V HA 1.004 5.120 4.120 -0.008 0.000 0.314 133 V C -0.679 175.136 176.094 -0.466 0.000 1.099 133 V CA -0.724 61.379 62.300 -0.328 0.000 0.989 133 V CB 1.640 33.331 31.823 -0.221 0.000 1.040 133 V HN 1.648 nan 8.190 nan 0.000 0.434 134 M N 1.864 121.220 119.600 -0.407 0.000 2.523 134 M HA 0.519 4.994 4.480 -0.008 0.000 0.287 134 M C -1.142 174.955 176.300 -0.339 0.000 1.160 134 M CA -0.234 54.804 55.300 -0.436 0.000 0.902 134 M CB 1.675 33.991 32.600 -0.473 0.000 1.752 134 M HN 0.952 nan 8.290 nan 0.000 0.504 135 H N 1.586 120.526 119.070 -0.216 0.000 3.016 135 H HA 0.127 4.678 4.556 -0.009 0.000 0.345 135 H C 1.016 176.115 175.328 -0.383 0.000 1.066 135 H CA 1.138 56.943 56.048 -0.405 0.000 1.390 135 H CB 0.452 29.619 29.762 -0.991 0.000 1.344 135 H HN 0.853 nan 8.280 nan 0.000 0.605 136 S N 2.725 118.336 115.700 -0.148 0.000 2.382 136 S HA -0.236 4.230 4.470 -0.008 0.000 0.228 136 S C 1.921 176.507 174.600 -0.023 0.000 1.027 136 S CA 1.553 59.725 58.200 -0.047 0.000 0.991 136 S CB -0.769 62.445 63.200 0.023 0.000 0.823 136 S HN 0.767 nan 8.310 nan 0.000 0.469 137 Y N -0.729 119.590 120.300 0.033 0.000 2.421 137 Y HA 0.311 4.854 4.550 -0.012 0.000 0.292 137 Y C 1.541 177.405 175.900 -0.060 0.000 1.136 137 Y CA 0.044 58.093 58.100 -0.085 0.000 1.255 137 Y CB -0.834 37.471 38.460 -0.258 0.000 0.991 137 Y HN 0.214 nan 8.280 nan 0.000 0.552 138 F N 0.444 120.432 119.950 0.062 0.000 2.727 138 F HA 0.460 4.982 4.527 -0.009 0.000 0.302 138 F C 2.261 178.228 175.800 0.278 0.000 1.097 138 F CA -0.621 57.532 58.000 0.255 0.000 1.330 138 F CB -0.481 38.722 39.000 0.339 0.000 1.084 138 F HN 0.192 nan 8.300 nan 0.000 0.578 139 A N -0.249 122.747 122.820 0.293 0.000 1.883 139 A HA -0.259 4.057 4.320 -0.008 0.000 0.217 139 A C 2.358 180.125 177.584 0.304 0.000 1.186 139 A CA 2.083 54.250 52.037 0.217 0.000 0.624 139 A CB -1.175 17.888 19.000 0.105 0.000 0.822 139 A HN 0.503 nan 8.150 nan 0.000 0.444 140 H N -0.753 118.447 119.070 0.215 0.000 2.353 140 H HA -0.120 4.444 4.556 0.013 0.000 0.300 140 H C 2.058 177.518 175.328 0.220 0.000 1.090 140 H CA 1.812 57.970 56.048 0.183 0.000 1.327 140 H CB -0.141 29.707 29.762 0.143 0.000 1.383 140 H HN 0.350 nan 8.280 nan 0.000 0.508 141 L N 0.594 121.963 121.223 0.243 0.000 2.012 141 L HA -0.164 4.171 4.340 -0.008 0.000 0.210 141 L C 2.436 179.426 176.870 0.201 0.000 1.073 141 L CA 1.660 56.613 54.840 0.188 0.000 0.748 141 L CB -1.309 40.992 42.059 0.403 0.000 0.891 141 L HN 0.225 nan 8.230 nan 0.000 0.431 142 F N 0.394 120.473 119.950 0.215 0.000 2.095 142 F HA -0.126 4.394 4.527 -0.012 0.000 0.298 142 F C 2.226 178.003 175.800 -0.038 0.000 1.104 142 F CA 1.916 59.901 58.000 -0.025 0.000 1.232 142 F CB -0.833 38.042 39.000 -0.208 0.000 0.987 142 F HN 0.173 nan 8.300 nan 0.000 0.475 143 G N -0.466 108.440 108.800 0.176 0.000 2.432 143 G HA2 -0.213 3.743 3.960 -0.008 0.000 0.219 143 G HA3 -0.213 3.743 3.960 -0.008 0.000 0.219 143 G C 1.532 176.365 174.900 -0.110 0.000 1.135 143 G CA 0.799 45.936 45.100 0.062 0.000 0.767 143 G HN 0.328 nan 8.290 nan 0.000 0.550 144 E N 0.369 120.441 120.200 -0.214 0.000 2.107 144 E HA 0.015 4.361 4.350 -0.008 0.000 0.191 144 E C 2.672 179.085 176.600 -0.312 0.000 0.982 144 E CA 0.393 56.644 56.400 -0.248 0.000 0.809 144 E CB -0.239 29.289 29.700 -0.287 0.000 0.756 144 E HN 0.446 nan 8.360 nan 0.000 0.459 145 L N -0.655 120.274 121.223 -0.490 0.000 2.156 145 L HA -0.042 4.293 4.340 -0.008 0.000 0.208 145 L C 0.542 176.795 176.870 -1.029 0.000 1.095 145 L CA 0.674 54.992 54.840 -0.869 0.000 0.770 145 L CB 0.000 41.309 42.059 -1.251 0.000 0.914 145 L HN -0.013 nan 8.230 nan 0.000 0.439 146 F N -1.101 118.609 119.950 -0.400 0.000 2.564 146 F HA 0.330 4.853 4.527 -0.006 0.000 0.329 146 F C -1.756 173.907 175.800 -0.227 0.000 1.458 146 F CA -2.378 55.385 58.000 -0.396 0.000 1.117 146 F CB -0.108 38.449 39.000 -0.739 0.000 1.383 146 F HN -0.193 nan 8.300 nan 0.000 0.571 147 P HA -0.209 nan 4.420 nan 0.000 0.219 147 P C 1.480 178.792 177.300 0.020 0.000 1.146 147 P CA 1.449 64.542 63.100 -0.012 0.000 0.808 147 P CB 0.239 31.920 31.700 -0.031 0.000 0.779 148 E N 0.043 120.256 120.200 0.023 0.000 2.427 148 E HA -0.055 4.290 4.350 -0.008 0.000 0.196 148 E C 0.603 177.222 176.600 0.031 0.000 1.028 148 E CA 0.267 56.679 56.400 0.021 0.000 0.864 148 E CB -0.612 29.094 29.700 0.009 0.000 0.813 148 E HN 0.283 nan 8.360 nan 0.000 0.514 149 I N 1.795 122.403 120.570 0.064 0.000 2.385 149 I HA 0.212 4.377 4.170 -0.008 0.000 0.294 149 I C 0.399 176.581 176.117 0.108 0.000 0.988 149 I CA -0.743 60.608 61.300 0.085 0.000 1.265 149 I CB 1.447 39.526 38.000 0.132 0.000 1.388 149 I HN -0.023 nan 8.210 nan 0.000 0.480 150 M N 6.960 126.594 119.600 0.057 0.000 2.144 150 M HA 0.394 4.870 4.480 -0.008 0.000 0.356 150 M C -1.173 175.135 176.300 0.012 0.000 1.217 150 M CA -0.380 54.943 55.300 0.038 0.000 1.087 150 M CB 0.659 33.264 32.600 0.009 0.000 1.609 150 M HN 0.467 nan 8.290 nan 0.000 0.467 151 L N 6.126 127.353 121.223 0.006 0.000 2.290 151 L HA 0.305 4.640 4.340 -0.008 0.000 0.284 151 L C -0.091 176.737 176.870 -0.069 0.000 1.078 151 L CA -0.600 54.196 54.840 -0.074 0.000 0.815 151 L CB 1.195 43.206 42.059 -0.081 0.000 1.162 151 L HN 0.714 nan 8.230 nan 0.000 0.435 152 M N 1.957 121.497 119.600 -0.099 0.000 2.255 152 M HA 0.171 4.646 4.480 -0.008 0.000 0.336 152 M C 0.896 177.150 176.300 -0.076 0.000 1.135 152 M CA 0.171 55.426 55.300 -0.076 0.000 1.145 152 M CB 1.063 33.615 32.600 -0.079 0.000 1.473 152 M HN 0.554 nan 8.290 nan 0.000 0.462 153 T N 0.229 114.752 114.554 -0.052 0.000 3.087 153 T HA 0.071 4.416 4.350 -0.008 0.000 0.237 153 T C 0.144 174.821 174.700 -0.038 0.000 0.990 153 T CA 0.640 62.715 62.100 -0.041 0.000 1.160 153 T CB 0.274 69.129 68.868 -0.022 0.000 0.923 153 T HN 0.515 nan 8.240 nan 0.000 0.442 154 E N 2.154 122.335 120.200 -0.031 0.000 2.597 154 E HA 0.360 4.706 4.350 -0.008 0.000 0.235 154 E C -0.642 175.940 176.600 -0.030 0.000 1.155 154 E CA -0.047 56.338 56.400 -0.024 0.000 1.199 154 E CB 0.468 30.159 29.700 -0.014 0.000 1.409 154 E HN 0.282 nan 8.360 nan 0.000 0.453 155 Q N 0.779 120.552 119.800 -0.046 0.000 2.263 155 Q HA 0.267 4.602 4.340 -0.008 0.000 0.262 155 Q C -0.113 175.848 176.000 -0.065 0.000 0.984 155 Q CA -0.360 55.412 55.803 -0.050 0.000 0.813 155 Q CB 0.945 29.647 28.738 -0.060 0.000 1.299 155 Q HN 0.101 nan 8.270 nan 0.000 0.428 156 K N 0.866 121.237 120.400 -0.047 0.000 2.352 156 K HA 0.384 4.700 4.320 -0.008 0.000 0.194 156 K C -0.155 176.417 176.600 -0.046 0.000 1.038 156 K CA 0.493 56.748 56.287 -0.054 0.000 1.023 156 K CB 1.161 33.646 32.500 -0.025 0.000 0.840 156 K HN 0.482 nan 8.250 nan 0.000 0.519 157 A N 1.333 124.134 122.820 -0.032 0.000 2.498 157 A HA 0.760 5.075 4.320 -0.008 0.000 0.298 157 A C -1.669 175.893 177.584 -0.036 0.000 1.075 157 A CA -0.699 51.330 52.037 -0.014 0.000 0.714 157 A CB 1.521 20.541 19.000 0.033 0.000 1.299 157 A HN 0.163 nan 8.150 nan 0.000 0.407 158 L N 1.072 122.270 121.223 -0.042 0.000 2.506 158 L HA 0.779 5.114 4.340 -0.008 0.000 0.257 158 L C -2.042 174.768 176.870 -0.099 0.000 0.964 158 L CA -0.647 54.149 54.840 -0.073 0.000 0.836 158 L CB 1.708 43.710 42.059 -0.095 0.000 1.384 158 L HN 0.674 nan 8.230 nan 0.000 0.410 159 I N 3.175 123.654 120.570 -0.152 0.000 2.436 159 I HA 0.368 4.534 4.170 -0.008 0.000 0.289 159 I C -1.333 174.649 176.117 -0.225 0.000 1.010 159 I CA -0.345 60.784 61.300 -0.286 0.000 1.098 159 I CB 1.834 39.584 38.000 -0.416 0.000 1.266 159 I HN 0.504 nan 8.210 nan 0.000 0.434 160 D N 5.641 125.913 120.400 -0.214 0.000 2.464 160 D HA 0.470 5.105 4.640 -0.008 0.000 0.243 160 D C 0.618 176.841 176.300 -0.129 0.000 1.104 160 D CA 0.547 54.461 54.000 -0.143 0.000 0.883 160 D CB 1.141 41.877 40.800 -0.107 0.000 1.050 160 D HN 0.798 nan 8.370 nan 0.000 0.524 161 G N 5.076 113.801 108.800 -0.124 0.000 2.574 161 G HA2 -0.364 3.592 3.960 -0.008 0.000 0.301 161 G HA3 -0.364 3.592 3.960 -0.008 0.000 0.301 161 G C 0.844 175.688 174.900 -0.092 0.000 1.166 161 G CA 0.180 45.236 45.100 -0.073 0.000 0.971 161 G HN 0.539 nan 8.290 nan 0.000 0.542 162 N N 0.760 119.478 118.700 0.031 0.000 2.268 162 N HA 0.308 5.043 4.740 -0.008 0.000 0.204 162 N C 0.024 175.657 175.510 0.206 0.000 1.124 162 N CA 0.634 53.757 53.050 0.121 0.000 0.838 162 N CB 0.899 39.476 38.487 0.150 0.000 0.994 162 N HN 0.411 nan 8.380 nan 0.000 0.489 163 V N 1.443 121.380 119.914 0.038 0.000 2.398 163 V HA 0.346 4.462 4.120 -0.008 0.000 0.286 163 V C -0.752 175.324 176.094 -0.030 0.000 1.026 163 V CA -0.674 61.667 62.300 0.069 0.000 0.868 163 V CB 0.758 32.557 31.823 -0.041 0.000 0.982 163 V HN 0.064 nan 8.190 nan 0.000 0.443 164 Y N 4.864 125.147 120.300 -0.027 0.000 2.341 164 Y HA 0.673 5.218 4.550 -0.008 0.000 0.338 164 Y C -0.081 175.791 175.900 -0.047 0.000 0.965 164 Y CA -0.849 57.233 58.100 -0.029 0.000 1.108 164 Y CB 1.803 40.256 38.460 -0.012 0.000 1.180 164 Y HN 0.403 nan 8.280 nan 0.000 0.458 165 L N 2.722 123.987 121.223 0.070 0.000 2.329 165 L HA 0.644 4.980 4.340 -0.008 0.000 0.279 165 L C -0.307 176.572 176.870 0.016 0.000 1.014 165 L CA -0.684 54.157 54.840 0.002 0.000 0.814 165 L CB 2.003 44.019 42.059 -0.072 0.000 1.257 165 L HN 0.532 nan 8.230 nan 0.000 0.424 166 S N 0.167 115.878 115.700 0.017 0.000 2.776 166 S HA 0.264 4.730 4.470 -0.008 0.000 0.284 166 S C 0.583 175.248 174.600 0.109 0.000 1.160 166 S CA -0.532 57.725 58.200 0.095 0.000 1.051 166 S CB 1.558 64.898 63.200 0.233 0.000 1.037 166 S HN 0.647 nan 8.310 nan 0.000 0.485 167 S N 3.352 119.046 115.700 -0.010 0.000 2.368 167 S HA 0.159 4.625 4.470 -0.008 0.000 0.225 167 S C 1.650 176.350 174.600 0.167 0.000 1.030 167 S CA 1.062 59.172 58.200 -0.152 0.000 0.999 167 S CB -0.944 61.970 63.200 -0.476 0.000 0.844 167 S HN 1.520 nan 8.310 nan 0.000 0.459 168 G N 1.703 110.582 108.800 0.132 0.000 2.543 168 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.286 168 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.286 168 G C -1.971 172.988 174.900 0.099 0.000 1.153 168 G CA 0.248 45.282 45.100 -0.110 0.000 0.968 168 G HN 0.401 nan 8.290 nan 0.000 0.544 169 P HA 0.154 nan 4.420 nan 0.000 0.236 169 P C 0.705 177.743 177.300 -0.436 0.000 1.177 169 P CA 1.567 64.553 63.100 -0.190 0.000 0.773 169 P CB -0.041 31.362 31.700 -0.494 0.000 0.878 170 Y N -1.518 118.758 120.300 -0.040 0.000 2.430 170 Y HA 0.273 4.819 4.550 -0.007 0.000 0.254 170 Y C 1.256 176.982 175.900 -0.290 0.000 1.088 170 Y CA -0.172 57.889 58.100 -0.065 0.000 1.267 170 Y CB 0.077 38.537 38.460 0.000 0.000 1.204 170 Y HN -0.186 nan 8.280 nan 0.000 0.515 171 S N 1.095 116.575 115.700 -0.367 0.000 2.466 171 S HA 0.231 4.697 4.470 -0.008 0.000 0.313 171 S C -0.171 174.158 174.600 -0.452 0.000 1.078 171 S CA -0.345 57.696 58.200 -0.265 0.000 1.115 171 S CB -0.319 62.817 63.200 -0.108 0.000 1.006 171 S HN 0.326 nan 8.310 nan 0.000 0.487 172 H N 2.717 121.827 119.070 0.066 0.000 2.512 172 H HA 0.284 4.835 4.556 -0.008 0.000 0.276 172 H C 1.616 176.968 175.328 0.040 0.000 1.126 172 H CA -0.222 55.855 56.048 0.047 0.000 1.060 172 H CB 0.227 30.016 29.762 0.044 0.000 1.646 172 H HN 0.461 nan 8.280 nan 0.000 0.571 173 S N 1.133 116.883 115.700 0.083 0.000 2.389 173 S HA -0.264 4.201 4.470 -0.008 0.000 0.229 173 S C 2.472 177.111 174.600 0.066 0.000 1.048 173 S CA 2.289 60.527 58.200 0.062 0.000 1.117 173 S CB -0.123 63.097 63.200 0.034 0.000 1.020 173 S HN 0.682 nan 8.310 nan 0.000 0.430 174 S N 0.999 116.736 115.700 0.062 0.000 2.359 174 S HA -0.090 4.376 4.470 -0.008 0.000 0.224 174 S C 1.903 176.552 174.600 0.082 0.000 1.035 174 S CA 1.515 59.751 58.200 0.061 0.000 1.018 174 S CB -0.713 62.516 63.200 0.049 0.000 0.876 174 S HN 0.265 nan 8.310 nan 0.000 0.448 175 V N 1.927 121.904 119.914 0.105 0.000 2.358 175 V HA -0.101 4.015 4.120 -0.008 0.000 0.246 175 V C 2.780 178.906 176.094 0.054 0.000 1.047 175 V CA 1.888 64.258 62.300 0.116 0.000 1.035 175 V CB -0.649 31.254 31.823 0.132 0.000 0.658 175 V HN 0.490 nan 8.190 nan 0.000 0.452 176 M N -0.850 118.785 119.600 0.059 0.000 2.159 176 M HA -0.109 4.367 4.480 -0.008 0.000 0.263 176 M C 2.162 178.486 176.300 0.040 0.000 1.063 176 M CA 1.785 57.108 55.300 0.038 0.000 1.110 176 M CB -1.035 31.602 32.600 0.063 0.000 1.374 176 M HN 0.283 nan 8.290 nan 0.000 0.411 177 L N -0.636 120.617 121.223 0.049 0.000 2.109 177 L HA -0.170 4.166 4.340 -0.008 0.000 0.207 177 L C 2.550 179.449 176.870 0.048 0.000 1.086 177 L CA 0.774 55.642 54.840 0.046 0.000 0.760 177 L CB -0.555 41.528 42.059 0.039 0.000 0.910 177 L HN 0.250 nan 8.230 nan 0.000 0.437 178 E N 0.427 120.662 120.200 0.059 0.000 2.049 178 E HA -0.230 4.115 4.350 -0.008 0.000 0.198 178 E C 2.256 178.883 176.600 0.045 0.000 1.007 178 E CA 1.316 57.762 56.400 0.076 0.000 0.809 178 E CB -0.172 29.623 29.700 0.157 0.000 0.749 178 E HN 0.341 nan 8.360 nan 0.000 0.450 179 I N 0.773 121.343 120.570 0.001 0.000 2.163 179 I HA -0.213 3.953 4.170 -0.008 0.000 0.243 179 I C 2.616 178.752 176.117 0.031 0.000 1.085 179 I CA 0.785 62.081 61.300 -0.007 0.000 1.347 179 I CB -1.490 36.468 38.000 -0.071 0.000 1.044 179 I HN -0.063 nan 8.210 nan 0.000 0.408 180 V N 0.779 120.723 119.914 0.049 0.000 2.287 180 V HA -0.299 3.817 4.120 -0.008 0.000 0.248 180 V C 2.620 178.761 176.094 0.078 0.000 1.053 180 V CA 2.076 64.453 62.300 0.128 0.000 1.027 180 V CB -0.628 31.287 31.823 0.154 0.000 0.646 180 V HN 0.457 nan 8.190 nan 0.000 0.447 181 E N -0.176 120.050 120.200 0.043 0.000 2.051 181 E HA -0.294 4.051 4.350 -0.008 0.000 0.192 181 E C 2.270 178.848 176.600 -0.037 0.000 0.991 181 E CA 1.543 57.959 56.400 0.027 0.000 0.799 181 E CB -0.066 29.650 29.700 0.026 0.000 0.748 181 E HN 0.750 nan 8.360 nan 0.000 0.449 182 E N -0.973 119.172 120.200 -0.091 0.000 2.153 182 E HA -0.211 4.134 4.350 -0.008 0.000 0.194 182 E C 1.278 177.640 176.600 -0.397 0.000 0.988 182 E CA 1.295 57.557 56.400 -0.231 0.000 0.811 182 E CB -0.020 29.502 29.700 -0.296 0.000 0.746 182 E HN 0.354 nan 8.360 nan 0.000 0.466 183 Y N -2.208 117.860 120.300 -0.388 0.000 2.498 183 Y HA 0.179 4.724 4.550 -0.008 0.000 0.259 183 Y C 0.692 176.154 175.900 -0.731 0.000 1.086 183 Y CA 0.109 57.815 58.100 -0.657 0.000 1.287 183 Y CB 0.707 38.527 38.460 -1.067 0.000 1.146 183 Y HN 0.071 nan 8.280 nan 0.000 0.523 184 F N -1.122 118.842 119.950 0.024 0.000 2.817 184 F HA 0.559 5.081 4.527 -0.008 0.000 0.333 184 F C 1.078 176.910 175.800 0.053 0.000 1.085 184 F CA -0.059 57.946 58.000 0.008 0.000 1.170 184 F CB 0.385 39.332 39.000 -0.087 0.000 1.066 184 F HN -0.108 nan 8.300 nan 0.000 0.564 185 G N 0.652 109.541 108.800 0.149 0.000 2.699 185 G HA2 0.136 4.091 3.960 -0.008 0.000 0.686 185 G HA3 0.136 4.091 3.960 -0.008 0.000 0.686 185 G C 0.643 175.614 174.900 0.118 0.000 1.301 185 G CA -0.211 44.962 45.100 0.121 0.000 0.816 185 G HN 0.361 nan 8.290 nan 0.000 0.595 186 K N -0.376 120.083 120.400 0.097 0.000 2.147 186 K HA -0.081 4.234 4.320 -0.008 0.000 0.205 186 K C 2.216 178.878 176.600 0.104 0.000 1.049 186 K CA 2.551 58.888 56.287 0.083 0.000 0.936 186 K CB -0.770 31.770 32.500 0.067 0.000 0.722 186 K HN 1.583 nan 8.250 nan 0.000 0.446 187 H N 0.438 119.532 119.070 0.041 0.000 2.270 187 H HA -0.071 4.480 4.556 -0.007 0.000 0.299 187 H C 2.219 177.566 175.328 0.032 0.000 1.077 187 H CA 2.710 58.778 56.048 0.034 0.000 1.294 187 H CB -0.425 29.358 29.762 0.035 0.000 1.371 187 H HN 0.341 nan 8.280 nan 0.000 0.491 188 T N 1.250 115.717 114.554 -0.146 0.000 2.788 188 T HA -0.133 4.212 4.350 -0.008 0.000 0.268 188 T C 2.102 176.742 174.700 -0.099 0.000 1.044 188 T CA 1.190 63.172 62.100 -0.196 0.000 1.139 188 T CB -0.213 68.639 68.868 -0.028 0.000 0.867 188 T HN 0.292 nan 8.240 nan 0.000 0.454 189 R N 1.218 121.712 120.500 -0.010 0.000 2.083 189 R HA -0.121 4.214 4.340 -0.008 0.000 0.237 189 R C 1.984 178.270 176.300 -0.024 0.000 1.137 189 R CA 1.557 57.660 56.100 0.005 0.000 0.951 189 R CB -0.422 29.898 30.300 0.034 0.000 0.851 189 R HN 0.310 nan 8.270 nan 0.000 0.434 190 N N 0.908 119.587 118.700 -0.036 0.000 2.223 190 N HA -0.142 4.594 4.740 -0.008 0.000 0.185 190 N C 1.901 177.371 175.510 -0.066 0.000 1.016 190 N CA 1.086 54.115 53.050 -0.035 0.000 0.863 190 N CB -0.300 38.180 38.487 -0.011 0.000 0.983 190 N HN 0.267 nan 8.380 nan 0.000 0.429 191 L N -0.197 120.946 121.223 -0.133 0.000 1.976 191 L HA -0.058 4.277 4.340 -0.008 0.000 0.209 191 L C 2.508 179.332 176.870 -0.077 0.000 1.071 191 L CA 1.572 56.334 54.840 -0.130 0.000 0.746 191 L CB -1.157 40.776 42.059 -0.209 0.000 0.890 191 L HN 0.185 nan 8.230 nan 0.000 0.432 192 G N -0.374 108.384 108.800 -0.070 0.000 2.422 192 G HA2 -0.313 3.643 3.960 -0.008 0.000 0.218 192 G HA3 -0.313 3.643 3.960 -0.008 0.000 0.218 192 G C 1.341 176.228 174.900 -0.022 0.000 1.146 192 G CA 1.080 46.155 45.100 -0.040 0.000 0.769 192 G HN 0.396 nan 8.290 nan 0.000 0.547 193 N N -0.087 118.601 118.700 -0.019 0.000 2.364 193 N HA -0.014 4.721 4.740 -0.008 0.000 0.183 193 N C 2.588 178.093 175.510 -0.008 0.000 1.022 193 N CA 1.614 54.660 53.050 -0.007 0.000 0.883 193 N CB -0.131 38.355 38.487 -0.002 0.000 0.965 193 N HN 0.493 nan 8.380 nan 0.000 0.438 194 Q N -0.271 119.519 119.800 -0.017 0.000 1.961 194 Q HA -0.040 4.296 4.340 -0.008 0.000 0.197 194 Q C 2.420 178.413 176.000 -0.012 0.000 0.977 194 Q CA 1.703 57.498 55.803 -0.013 0.000 0.830 194 Q CB -1.869 26.859 28.738 -0.017 0.000 0.896 194 Q HN 0.480 nan 8.270 nan 0.000 0.437 195 F N 0.997 120.937 119.950 -0.017 0.000 2.085 195 F HA 0.048 4.570 4.527 -0.008 0.000 0.299 195 F C 2.198 177.993 175.800 -0.008 0.000 1.096 195 F CA 1.739 59.731 58.000 -0.014 0.000 1.227 195 F CB -0.949 38.039 39.000 -0.020 0.000 0.983 195 F HN 0.317 nan 8.300 nan 0.000 0.482 196 L N 0.835 122.055 121.223 -0.005 0.000 2.862 196 L HA 0.316 4.652 4.340 -0.008 0.000 0.240 196 L C 0.864 177.736 176.870 0.003 0.000 1.283 196 L CA 0.164 55.006 54.840 0.003 0.000 1.117 196 L CB -1.561 40.504 42.059 0.009 0.000 1.444 196 L HN 0.511 nan 8.230 nan 0.000 0.456 197 S N 0.000 115.700 115.700 0.000 0.000 2.498 197 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 197 S CA 0.000 58.201 58.200 0.001 0.000 1.107 197 S CB 0.000 63.202 63.200 0.003 0.000 0.593 197 S HN 0.000 nan 8.310 nan 0.000 0.517