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 2j27_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEAVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.011 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 K N 2.012 122.420 120.400 0.014 0.000 2.326 3 K HA 0.346 4.677 4.320 0.019 0.000 0.275 3 K C -1.986 174.644 176.600 0.050 0.000 1.018 3 K CA -1.111 55.190 56.287 0.024 0.000 0.962 3 K CB -0.004 32.512 32.500 0.026 0.000 0.953 3 K HN 0.343 nan 8.250 nan 0.000 0.475 4 P HA -0.044 nan 4.420 nan 0.000 0.275 4 P C -0.882 176.472 177.300 0.089 0.000 1.266 4 P CA -0.507 62.633 63.100 0.068 0.000 0.793 4 P CB 0.457 32.198 31.700 0.068 0.000 1.074 5 Q N 1.220 121.072 119.800 0.086 0.000 2.269 5 Q HA 0.042 4.394 4.340 0.019 0.000 0.300 5 Q C -1.868 174.191 176.000 0.098 0.000 1.070 5 Q CA -1.097 54.758 55.803 0.087 0.000 0.957 5 Q CB 0.030 28.811 28.738 0.072 0.000 1.131 5 Q HN 0.252 nan 8.270 nan 0.000 0.377 6 P HA 0.189 nan 4.420 nan 0.000 0.274 6 P C -0.691 176.621 177.300 0.021 0.000 1.246 6 P CA 0.077 63.241 63.100 0.107 0.000 0.795 6 P CB 0.807 32.578 31.700 0.119 0.000 1.006 7 I N 0.111 120.686 120.570 0.008 0.000 2.545 7 I HA 0.508 4.689 4.170 0.019 0.000 0.292 7 I C -0.255 175.828 176.117 -0.057 0.000 1.040 7 I CA -1.026 60.245 61.300 -0.048 0.000 1.068 7 I CB 2.184 40.194 38.000 0.017 0.000 1.251 7 I HN 0.275 nan 8.210 nan 0.000 0.424 8 A N 4.995 127.741 122.820 -0.124 0.000 2.293 8 A HA 0.847 5.178 4.320 0.019 0.000 0.312 8 A C -0.405 177.214 177.584 0.059 0.000 1.309 8 A CA -0.484 51.523 52.037 -0.050 0.000 0.839 8 A CB 0.803 19.631 19.000 -0.287 0.000 1.155 8 A HN 0.754 nan 8.150 nan 0.000 0.501 9 A N 2.255 125.167 122.820 0.153 0.000 2.271 9 A HA 0.720 5.051 4.320 0.019 0.000 0.317 9 A C 0.340 177.978 177.584 0.089 0.000 1.245 9 A CA 0.040 52.116 52.037 0.065 0.000 0.857 9 A CB 0.595 19.614 19.000 0.032 0.000 1.175 9 A HN 1.907 nan 8.150 nan 0.000 0.512 10 A N 3.226 125.934 122.820 -0.187 0.000 2.279 10 A HA 0.501 4.832 4.320 0.019 0.000 0.306 10 A C 0.061 177.442 177.584 -0.337 0.000 1.300 10 A CA -0.513 51.248 52.037 -0.460 0.000 0.925 10 A CB -0.290 18.133 19.000 -0.962 0.000 1.152 10 A HN 0.746 nan 8.150 nan 0.000 0.544 11 N N 3.081 121.702 118.700 -0.132 0.000 2.589 11 N HA 0.141 4.893 4.740 0.019 0.000 0.232 11 N C 0.099 175.647 175.510 0.064 0.000 1.015 11 N CA -0.688 52.312 53.050 -0.084 0.000 0.931 11 N CB 0.144 38.602 38.487 -0.048 0.000 1.150 11 N HN 0.664 nan 8.380 nan 0.000 0.512 12 W N 3.466 124.712 121.300 -0.089 0.000 2.825 12 W HA 0.104 4.775 4.660 0.018 0.000 0.243 12 W C 0.965 177.440 176.519 -0.073 0.000 1.293 12 W CA -0.187 57.113 57.345 -0.075 0.000 1.403 12 W CB -0.606 28.817 29.460 -0.061 0.000 1.134 12 W HN 0.531 nan 8.180 nan 0.000 0.666 13 K N -1.349 119.110 120.400 0.098 0.000 2.004 13 K HA -0.351 3.980 4.320 0.019 0.000 0.330 13 K C 0.261 176.885 176.600 0.039 0.000 1.691 13 K CA 1.229 57.516 56.287 0.001 0.000 0.727 13 K CB -1.653 30.836 32.500 -0.019 0.000 0.956 13 K HN 0.029 nan 8.250 nan 0.000 0.826 14 C N 3.400 122.716 119.300 0.027 0.000 2.700 14 C HA 0.298 4.770 4.460 0.019 0.000 0.529 14 C C -0.705 174.313 174.990 0.046 0.000 1.093 14 C CA -0.312 58.726 59.018 0.033 0.000 1.320 14 C CB -2.231 25.525 27.740 0.027 0.000 1.478 14 C HN 0.367 nan 8.230 nan 0.000 0.598 15 N N 1.281 120.020 118.700 0.066 0.000 2.416 15 N HA 0.718 5.470 4.740 0.019 0.000 0.276 15 N C -0.585 174.914 175.510 -0.018 0.000 1.261 15 N CA 0.297 53.354 53.050 0.011 0.000 0.790 15 N CB 2.158 40.618 38.487 -0.045 0.000 1.554 15 N HN 0.778 nan 8.380 nan 0.000 0.481 16 G N 0.116 108.855 108.800 -0.102 0.000 2.528 16 G HA2 0.060 4.031 3.960 0.019 0.000 0.681 16 G HA3 0.060 4.031 3.960 0.019 0.000 0.681 16 G C -0.862 173.934 174.900 -0.174 0.000 1.340 16 G CA -0.466 44.471 45.100 -0.270 0.000 0.855 16 G HN 0.721 nan 8.290 nan 0.000 0.649 17 S N 0.387 115.949 115.700 -0.230 0.000 2.704 17 S HA 0.627 5.108 4.470 0.019 0.000 0.305 17 S C 1.183 175.651 174.600 -0.219 0.000 1.107 17 S CA 0.002 58.121 58.200 -0.134 0.000 0.993 17 S CB 2.105 65.252 63.200 -0.088 0.000 1.110 17 S HN 0.818 nan 8.310 nan 0.000 0.534 18 Q N 0.155 119.901 119.800 -0.089 0.000 2.135 18 Q HA -0.212 4.140 4.340 0.019 0.000 0.204 18 Q C 2.219 178.146 176.000 -0.121 0.000 0.981 18 Q CA 1.855 57.604 55.803 -0.089 0.000 0.856 18 Q CB -0.245 28.496 28.738 0.004 0.000 0.902 18 Q HN 0.861 nan 8.270 nan 0.000 0.425 19 Q N 0.224 119.961 119.800 -0.106 0.000 2.049 19 Q HA -0.161 4.190 4.340 0.019 0.000 0.198 19 Q C 2.212 178.118 176.000 -0.157 0.000 0.971 19 Q CA 1.722 57.461 55.803 -0.107 0.000 0.833 19 Q CB 0.017 28.706 28.738 -0.082 0.000 0.896 19 Q HN 0.406 nan 8.270 nan 0.000 0.434 20 S N 0.125 115.709 115.700 -0.194 0.000 2.383 20 S HA -0.116 4.365 4.470 0.019 0.000 0.227 20 S C 1.956 176.350 174.600 -0.344 0.000 1.026 20 S CA 0.983 59.037 58.200 -0.244 0.000 0.981 20 S CB -0.527 62.525 63.200 -0.247 0.000 0.818 20 S HN 0.443 nan 8.310 nan 0.000 0.472 21 L N 1.240 122.210 121.223 -0.421 0.000 2.156 21 L HA 0.003 4.354 4.340 0.019 0.000 0.208 21 L C 2.906 179.584 176.870 -0.321 0.000 1.095 21 L CA 1.044 55.559 54.840 -0.542 0.000 0.770 21 L CB -0.733 40.953 42.059 -0.622 0.000 0.914 21 L HN 0.335 nan 8.230 nan 0.000 0.439 22 S N -0.096 115.476 115.700 -0.213 0.000 2.370 22 S HA -0.206 4.275 4.470 0.019 0.000 0.226 22 S C 1.827 176.336 174.600 -0.151 0.000 1.033 22 S CA 1.377 59.497 58.200 -0.135 0.000 1.011 22 S CB -0.178 62.967 63.200 -0.092 0.000 0.852 22 S HN 0.452 nan 8.310 nan 0.000 0.457 23 E N 0.478 120.574 120.200 -0.172 0.000 2.077 23 E HA -0.145 4.216 4.350 0.019 0.000 0.193 23 E C 2.074 178.544 176.600 -0.218 0.000 0.989 23 E CA 0.931 57.234 56.400 -0.162 0.000 0.800 23 E CB -0.210 29.402 29.700 -0.147 0.000 0.746 23 E HN 0.250 nan 8.360 nan 0.000 0.452 24 L N 0.989 122.017 121.223 -0.325 0.000 2.056 24 L HA -0.120 4.231 4.340 0.019 0.000 0.207 24 L C 2.044 178.531 176.870 -0.638 0.000 1.078 24 L CA 1.411 55.953 54.840 -0.498 0.000 0.749 24 L CB -0.194 41.489 42.059 -0.627 0.000 0.901 24 L HN 0.108 nan 8.230 nan 0.000 0.433 25 I N -0.311 120.015 120.570 -0.407 0.000 2.264 25 I HA -0.308 3.873 4.170 0.019 0.000 0.248 25 I C 1.944 177.970 176.117 -0.151 0.000 1.111 25 I CA 1.296 62.452 61.300 -0.239 0.000 1.382 25 I CB -0.541 37.426 38.000 -0.054 0.000 1.060 25 I HN 0.295 nan 8.210 nan 0.000 0.418 26 D N 0.805 121.128 120.400 -0.129 0.000 2.144 26 D HA -0.141 4.510 4.640 0.019 0.000 0.199 26 D C 2.341 178.623 176.300 -0.029 0.000 0.984 26 D CA 1.228 55.190 54.000 -0.065 0.000 0.834 26 D CB -0.247 40.517 40.800 -0.061 0.000 0.955 26 D HN 0.309 nan 8.370 nan 0.000 0.465 27 L N -0.089 121.102 121.223 -0.054 0.000 2.017 27 L HA -0.160 4.191 4.340 0.019 0.000 0.208 27 L C 2.434 179.429 176.870 0.208 0.000 1.073 27 L CA 0.722 55.595 54.840 0.055 0.000 0.745 27 L CB -0.424 41.664 42.059 0.049 0.000 0.894 27 L HN -0.028 nan 8.230 nan 0.000 0.432 28 F N 0.644 120.584 119.950 -0.017 0.000 2.126 28 F HA -0.215 4.321 4.527 0.015 0.000 0.299 28 F C 2.486 178.168 175.800 -0.197 0.000 1.096 28 F CA 0.981 58.898 58.000 -0.138 0.000 1.255 28 F CB -1.354 37.438 39.000 -0.348 0.000 0.997 28 F HN 0.192 nan 8.300 nan 0.000 0.479 29 N N -0.161 118.570 118.700 0.052 0.000 2.289 29 N HA -0.122 4.629 4.740 0.019 0.000 0.184 29 N C 1.672 177.268 175.510 0.143 0.000 1.016 29 N CA 1.132 54.223 53.050 0.069 0.000 0.872 29 N CB -0.435 38.060 38.487 0.013 0.000 0.973 29 N HN 0.105 nan 8.380 nan 0.000 0.433 30 S N -0.900 114.877 115.700 0.128 0.000 2.575 30 S HA 0.034 4.515 4.470 0.019 0.000 0.215 30 S C 0.800 175.493 174.600 0.155 0.000 0.966 30 S CA -0.059 58.209 58.200 0.114 0.000 0.911 30 S CB 0.319 63.566 63.200 0.078 0.000 0.780 30 S HN 0.210 nan 8.310 nan 0.000 0.514 31 T N 1.897 116.583 114.554 0.220 0.000 2.897 31 T HA 0.260 4.621 4.350 0.019 0.000 0.294 31 T C -0.196 174.652 174.700 0.247 0.000 1.004 31 T CA -0.020 62.197 62.100 0.195 0.000 1.106 31 T CB 0.784 69.759 68.868 0.178 0.000 0.949 31 T HN 0.069 nan 8.240 nan 0.000 0.520 32 S N 4.758 120.557 115.700 0.165 0.000 2.420 32 S HA 0.564 5.045 4.470 0.019 0.000 0.313 32 S C -0.517 174.156 174.600 0.122 0.000 1.079 32 S CA -0.777 57.512 58.200 0.149 0.000 1.104 32 S CB -0.359 62.896 63.200 0.092 0.000 0.969 32 S HN 0.605 nan 8.310 nan 0.000 0.471 33 I N 5.265 125.920 120.570 0.142 0.000 2.411 33 I HA 0.400 4.582 4.170 0.019 0.000 0.284 33 I C 0.164 176.311 176.117 0.050 0.000 1.012 33 I CA -0.541 60.795 61.300 0.060 0.000 1.119 33 I CB 1.674 39.652 38.000 -0.036 0.000 1.261 33 I HN 0.539 nan 8.210 nan 0.000 0.448 34 N N 5.143 123.898 118.700 0.091 0.000 2.234 34 N HA 0.108 4.860 4.740 0.019 0.000 0.227 34 N C -0.343 175.245 175.510 0.129 0.000 1.151 34 N CA -0.047 53.057 53.050 0.090 0.000 0.865 34 N CB 0.432 38.971 38.487 0.087 0.000 1.066 34 N HN 0.659 nan 8.380 nan 0.000 0.515 35 H N -1.860 117.204 119.070 -0.010 0.000 2.907 35 H HA 0.344 4.910 4.556 0.018 0.000 0.361 35 H C -1.257 174.058 175.328 -0.022 0.000 1.194 35 H CA -0.620 55.417 56.048 -0.017 0.000 1.152 35 H CB 0.916 30.657 29.762 -0.036 0.000 1.867 35 H HN -0.242 nan 8.280 nan 0.000 0.561 36 D N 0.982 121.374 120.400 -0.014 0.000 2.338 36 D HA 0.325 4.976 4.640 0.019 0.000 0.255 36 D C -0.870 175.346 176.300 -0.141 0.000 1.237 36 D CA 0.031 53.986 54.000 -0.075 0.000 0.883 36 D CB 0.140 40.949 40.800 0.016 0.000 1.087 36 D HN 0.442 nan 8.370 nan 0.000 0.485 37 V N 3.918 123.669 119.914 -0.272 0.000 2.817 37 V HA 0.341 4.472 4.120 0.019 0.000 0.303 37 V C -1.487 174.452 176.094 -0.257 0.000 1.151 37 V CA -0.815 61.331 62.300 -0.256 0.000 0.929 37 V CB 2.096 33.676 31.823 -0.405 0.000 1.030 37 V HN 0.500 nan 8.190 nan 0.000 0.427 38 Q N 5.258 124.936 119.800 -0.204 0.000 2.314 38 Q HA 0.492 4.844 4.340 0.019 0.000 0.257 38 Q C -0.800 174.946 176.000 -0.424 0.000 0.975 38 Q CA 0.039 55.679 55.803 -0.272 0.000 0.933 38 Q CB 0.721 29.341 28.738 -0.198 0.000 1.195 38 Q HN 0.902 nan 8.270 nan 0.000 0.426 39 C N 3.596 122.540 119.300 -0.594 0.000 2.365 39 C HA 0.792 5.263 4.460 0.019 0.000 0.351 39 C C -0.431 174.163 174.990 -0.660 0.000 1.240 39 C CA -0.813 57.731 59.018 -0.789 0.000 2.062 39 C CB 0.601 27.322 27.740 -1.699 0.000 2.387 39 C HN 0.669 nan 8.230 nan 0.000 0.537 40 V N 3.309 122.934 119.914 -0.482 0.000 2.638 40 V HA 0.508 4.639 4.120 0.019 0.000 0.306 40 V C -0.569 175.348 176.094 -0.295 0.000 1.052 40 V CA -0.447 61.593 62.300 -0.433 0.000 0.885 40 V CB 1.815 33.338 31.823 -0.500 0.000 0.999 40 V HN 0.663 nan 8.190 nan 0.000 0.424 41 V N 3.687 123.439 119.914 -0.270 0.000 2.350 41 V HA 0.703 4.834 4.120 0.019 0.000 0.285 41 V C 0.377 176.202 176.094 -0.448 0.000 1.014 41 V CA -0.457 61.565 62.300 -0.463 0.000 0.831 41 V CB 1.658 33.213 31.823 -0.447 0.000 1.000 41 V HN 0.997 nan 8.190 nan 0.000 0.433 42 A N 4.292 126.823 122.820 -0.481 0.000 2.341 42 A HA 0.705 5.036 4.320 0.019 0.000 0.326 42 A C 0.514 177.911 177.584 -0.311 0.000 1.402 42 A CA -0.270 51.596 52.037 -0.285 0.000 0.957 42 A CB 0.345 19.245 19.000 -0.166 0.000 1.151 42 A HN 0.925 nan 8.150 nan 0.000 0.533 43 S N 1.931 117.519 115.700 -0.186 0.000 2.693 43 S HA 0.647 5.128 4.470 0.019 0.000 0.276 43 S C 0.646 175.293 174.600 0.078 0.000 1.192 43 S CA 0.159 58.431 58.200 0.120 0.000 0.994 43 S CB 0.613 63.993 63.200 0.300 0.000 1.012 43 S HN 1.344 nan 8.310 nan 0.000 0.550 44 T N -0.691 113.971 114.554 0.180 0.000 2.795 44 T HA 0.161 4.522 4.350 0.019 0.000 0.314 44 T C 0.727 175.396 174.700 -0.051 0.000 1.069 44 T CA -0.194 61.878 62.100 -0.046 0.000 1.071 44 T CB -0.369 68.483 68.868 -0.028 0.000 0.988 44 T HN 0.454 nan 8.240 nan 0.000 0.543 45 F N 0.848 120.777 119.950 -0.036 0.000 2.161 45 F HA -0.004 4.535 4.527 0.021 0.000 0.300 45 F C 2.641 178.371 175.800 -0.117 0.000 1.089 45 F CA 0.610 58.563 58.000 -0.077 0.000 1.282 45 F CB -1.231 37.702 39.000 -0.112 0.000 1.010 45 F HN 0.363 nan 8.300 nan 0.000 0.485 46 V N -0.852 119.058 119.914 -0.006 0.000 2.490 46 V HA -0.280 3.851 4.120 0.019 0.000 0.250 46 V C 1.582 177.619 176.094 -0.096 0.000 1.061 46 V CA 1.956 64.171 62.300 -0.141 0.000 1.064 46 V CB -0.888 30.740 31.823 -0.326 0.000 0.670 46 V HN 0.458 nan 8.190 nan 0.000 0.461 47 H N -1.343 117.799 119.070 0.121 0.000 2.539 47 H HA 0.232 4.799 4.556 0.019 0.000 0.269 47 H C 1.965 177.405 175.328 0.188 0.000 0.980 47 H CA -0.192 55.945 56.048 0.149 0.000 1.152 47 H CB 0.161 30.030 29.762 0.179 0.000 1.407 47 H HN 0.303 nan 8.280 nan 0.000 0.564 48 L N 0.305 121.695 121.223 0.278 0.000 2.046 48 L HA -0.181 4.171 4.340 0.019 0.000 0.208 48 L C 2.736 179.854 176.870 0.413 0.000 1.077 48 L CA 0.984 56.018 54.840 0.324 0.000 0.747 48 L CB -0.389 41.858 42.059 0.314 0.000 0.896 48 L HN 0.394 nan 8.230 nan 0.000 0.432 49 A N 1.019 124.117 122.820 0.464 0.000 1.873 49 A HA -0.295 4.036 4.320 0.019 0.000 0.218 49 A C 2.347 180.067 177.584 0.226 0.000 1.193 49 A CA 2.427 54.708 52.037 0.406 0.000 0.629 49 A CB -0.665 18.566 19.000 0.386 0.000 0.826 49 A HN 0.568 nan 8.150 nan 0.000 0.447 50 M N -0.360 119.369 119.600 0.214 0.000 2.175 50 M HA -0.088 4.403 4.480 0.019 0.000 0.264 50 M C 1.974 178.360 176.300 0.143 0.000 1.063 50 M CA 2.296 57.688 55.300 0.154 0.000 1.119 50 M CB -1.359 31.327 32.600 0.143 0.000 1.377 50 M HN 0.401 nan 8.290 nan 0.000 0.415 51 T N -1.318 113.351 114.554 0.191 0.000 2.812 51 T HA -0.026 4.335 4.350 0.019 0.000 0.264 51 T C 1.916 176.687 174.700 0.120 0.000 1.042 51 T CA 1.399 63.602 62.100 0.172 0.000 1.140 51 T CB -0.375 68.613 68.868 0.199 0.000 0.870 51 T HN 0.482 nan 8.240 nan 0.000 0.445 52 K N 0.919 121.394 120.400 0.125 0.000 2.063 52 K HA -0.145 4.186 4.320 0.019 0.000 0.208 52 K C 2.583 179.209 176.600 0.043 0.000 1.048 52 K CA 1.605 57.937 56.287 0.074 0.000 0.928 52 K CB -0.129 32.401 32.500 0.050 0.000 0.713 52 K HN 0.519 nan 8.250 nan 0.000 0.442 53 E N 0.234 120.463 120.200 0.049 0.000 2.107 53 E HA -0.193 4.168 4.350 0.019 0.000 0.191 53 E C 2.010 178.626 176.600 0.027 0.000 0.982 53 E CA 0.978 57.394 56.400 0.028 0.000 0.809 53 E CB 0.164 29.884 29.700 0.033 0.000 0.756 53 E HN 0.189 nan 8.360 nan 0.000 0.459 54 R N -0.134 120.389 120.500 0.039 0.000 2.156 54 R HA 0.076 4.428 4.340 0.019 0.000 0.207 54 R C 0.517 176.827 176.300 0.018 0.000 1.040 54 R CA -0.196 55.918 56.100 0.024 0.000 1.013 54 R CB 0.165 30.479 30.300 0.023 0.000 0.931 54 R HN 0.047 nan 8.270 nan 0.000 0.465 55 L N 1.864 123.106 121.223 0.033 0.000 2.369 55 L HA 0.069 4.421 4.340 0.019 0.000 0.279 55 L C 0.328 177.211 176.870 0.021 0.000 1.108 55 L CA 0.623 55.473 54.840 0.018 0.000 0.852 55 L CB 1.474 43.559 42.059 0.043 0.000 1.169 55 L HN 0.126 nan 8.230 nan 0.000 0.452 56 S N 1.971 117.677 115.700 0.010 0.000 2.733 56 S HA 0.133 4.614 4.470 0.019 0.000 0.247 56 S C 0.618 175.243 174.600 0.042 0.000 1.043 56 S CA -0.278 57.934 58.200 0.021 0.000 1.066 56 S CB -0.424 62.776 63.200 -0.001 0.000 1.045 56 S HN 0.709 nan 8.310 nan 0.000 0.586 57 H N 4.890 123.929 119.070 -0.052 0.000 3.046 57 H HA 0.179 4.747 4.556 0.020 0.000 0.303 57 H C -1.786 173.607 175.328 0.108 0.000 1.002 57 H CA -0.782 55.270 56.048 0.006 0.000 1.460 57 H CB 1.318 31.028 29.762 -0.087 0.000 1.493 57 H HN 0.118 nan 8.280 nan 0.000 0.559 58 P HA -0.062 nan 4.420 nan 0.000 0.230 58 P C 0.559 178.018 177.300 0.265 0.000 1.158 58 P CA 1.040 64.238 63.100 0.164 0.000 0.769 58 P CB 0.287 32.012 31.700 0.043 0.000 0.807 59 K N -1.400 119.322 120.400 0.537 0.000 2.444 59 K HA 0.126 4.457 4.320 0.019 0.000 0.193 59 K C 0.041 176.662 176.600 0.035 0.000 1.024 59 K CA 0.082 56.491 56.287 0.203 0.000 1.077 59 K CB -0.062 32.490 32.500 0.088 0.000 0.833 59 K HN 0.139 nan 8.250 nan 0.000 0.517 60 F N 0.791 120.731 119.950 -0.017 0.000 2.450 60 F HA 0.253 4.790 4.527 0.017 0.000 0.332 60 F C 0.281 176.016 175.800 -0.110 0.000 1.093 60 F CA -1.323 56.613 58.000 -0.106 0.000 1.003 60 F CB 1.382 40.350 39.000 -0.052 0.000 1.151 60 F HN -0.300 nan 8.300 nan 0.000 0.474 61 V N 1.372 121.242 119.914 -0.074 0.000 3.074 61 V HA 0.690 4.821 4.120 0.019 0.000 0.314 61 V C -0.977 175.053 176.094 -0.106 0.000 1.117 61 V CA -1.053 61.181 62.300 -0.111 0.000 1.014 61 V CB 2.029 33.679 31.823 -0.289 0.000 1.057 61 V HN 0.622 nan 8.190 nan 0.000 0.438 62 I N 2.141 122.703 120.570 -0.013 0.000 2.488 62 I HA 0.867 5.048 4.170 0.019 0.000 0.299 62 I C 0.283 176.452 176.117 0.086 0.000 0.984 62 I CA 0.001 61.310 61.300 0.015 0.000 1.250 62 I CB 1.215 39.263 38.000 0.079 0.000 1.389 62 I HN 1.241 nan 8.210 nan 0.000 0.488 63 A N 5.686 128.544 122.820 0.063 0.000 2.498 63 A HA 0.939 5.271 4.320 0.019 0.000 0.298 63 A C -1.010 176.640 177.584 0.110 0.000 1.075 63 A CA -0.348 51.787 52.037 0.163 0.000 0.714 63 A CB 1.180 20.268 19.000 0.147 0.000 1.299 63 A HN 0.982 nan 8.150 nan 0.000 0.407 64 A N -0.153 122.764 122.820 0.161 0.000 2.264 64 A HA 0.600 4.931 4.320 0.019 0.000 0.304 64 A C 0.400 177.963 177.584 -0.036 0.000 1.100 64 A CA -0.345 51.731 52.037 0.065 0.000 0.839 64 A CB 0.530 19.655 19.000 0.207 0.000 1.121 64 A HN 0.846 nan 8.150 nan 0.000 0.496 65 Q N -0.533 119.144 119.800 -0.205 0.000 2.356 65 Q HA 0.129 4.480 4.340 0.019 0.000 0.205 65 Q C -0.325 175.590 176.000 -0.141 0.000 0.901 65 Q CA 0.269 55.956 55.803 -0.194 0.000 0.938 65 Q CB 0.279 28.846 28.738 -0.284 0.000 1.081 65 Q HN 0.730 nan 8.270 nan 0.000 0.517 66 N N -1.043 117.603 118.700 -0.090 0.000 3.533 66 N HA 0.537 5.289 4.740 0.019 0.000 0.229 66 N C -2.188 173.419 175.510 0.161 0.000 1.418 66 N CA 0.009 53.073 53.050 0.023 0.000 0.880 66 N CB 1.105 39.610 38.487 0.031 0.000 1.415 66 N HN -0.015 nan 8.380 nan 0.000 0.491 67 A N 0.144 123.000 122.820 0.061 0.000 2.566 67 A HA 0.666 4.997 4.320 0.019 0.000 0.290 67 A C -1.368 176.169 177.584 -0.078 0.000 1.071 67 A CA -0.570 51.473 52.037 0.010 0.000 0.658 67 A CB 0.305 19.253 19.000 -0.088 0.000 1.285 67 A HN 0.827 nan 8.150 nan 0.000 0.427 68 I N -2.080 118.411 120.570 -0.132 0.000 2.822 68 I HA 0.790 4.971 4.170 0.019 0.000 0.312 68 I C 1.034 177.031 176.117 -0.201 0.000 1.011 68 I CA -0.409 60.771 61.300 -0.200 0.000 1.105 68 I CB 1.986 39.802 38.000 -0.308 0.000 1.291 68 I HN 0.777 nan 8.210 nan 0.000 0.474 69 A N 3.198 125.891 122.820 -0.211 0.000 1.898 69 A HA 0.094 4.425 4.320 0.019 0.000 0.216 69 A C 1.014 178.530 177.584 -0.113 0.000 1.181 69 A CA 1.105 53.050 52.037 -0.154 0.000 0.620 69 A CB -0.215 18.705 19.000 -0.133 0.000 0.819 69 A HN 0.787 nan 8.150 nan 0.000 0.442 70 K N -0.331 119.989 120.400 -0.134 0.000 2.426 70 K HA 0.507 4.838 4.320 0.019 0.000 0.251 70 K C -0.731 175.890 176.600 0.035 0.000 0.941 70 K CA -0.554 55.714 56.287 -0.032 0.000 0.808 70 K CB 2.086 34.595 32.500 0.015 0.000 1.265 70 K HN 0.145 nan 8.250 nan 0.000 0.432 71 S N 0.378 116.131 115.700 0.089 0.000 2.584 71 S HA 0.564 5.045 4.470 0.019 0.000 0.270 71 S C 0.438 175.199 174.600 0.269 0.000 1.346 71 S CA 0.440 58.728 58.200 0.146 0.000 1.018 71 S CB 0.985 64.229 63.200 0.074 0.000 0.899 71 S HN 0.888 nan 8.310 nan 0.000 0.542 72 G N -0.068 108.864 108.800 0.221 0.000 2.347 72 G HA2 0.364 4.335 3.960 0.019 0.000 0.224 72 G HA3 0.364 4.335 3.960 0.019 0.000 0.224 72 G C -1.000 173.721 174.900 -0.299 0.000 1.318 72 G CA -0.335 44.758 45.100 -0.011 0.000 1.016 72 G HN 1.056 nan 8.290 nan 0.000 0.469 73 A N 0.008 122.350 122.820 -0.798 0.000 3.056 73 A HA 0.679 5.010 4.320 0.019 0.000 0.274 73 A C -0.672 176.346 177.584 -0.944 0.000 1.661 73 A CA -0.032 51.596 52.037 -0.681 0.000 1.363 73 A CB -1.220 17.492 19.000 -0.481 0.000 1.139 73 A HN 0.932 nan 8.150 nan 0.000 0.598 74 F N 0.339 120.266 119.950 -0.038 0.000 2.584 74 F HA 0.208 4.746 4.527 0.019 0.000 0.328 74 F C 0.675 176.444 175.800 -0.052 0.000 1.407 74 F CA -0.671 57.303 58.000 -0.042 0.000 1.145 74 F CB 0.448 39.420 39.000 -0.047 0.000 1.440 74 F HN 0.133 nan 8.300 nan 0.000 0.580 75 T N 1.077 115.653 114.554 0.036 0.000 2.866 75 T HA 0.333 4.694 4.350 0.019 0.000 0.293 75 T C 1.231 175.939 174.700 0.013 0.000 1.005 75 T CA 1.697 63.799 62.100 0.003 0.000 1.162 75 T CB 0.520 69.378 68.868 -0.017 0.000 0.968 75 T HN 0.992 nan 8.240 nan 0.000 0.530 76 G N 2.935 111.725 108.800 -0.016 0.000 2.241 76 G HA2 -0.189 3.782 3.960 0.019 0.000 0.244 76 G HA3 -0.189 3.782 3.960 0.019 0.000 0.244 76 G C 0.073 174.939 174.900 -0.058 0.000 0.998 76 G CA -0.240 44.840 45.100 -0.033 0.000 0.621 76 G HN 0.624 nan 8.290 nan 0.000 0.519 77 E N -0.207 119.965 120.200 -0.046 0.000 2.250 77 E HA 0.667 5.028 4.350 0.019 0.000 0.265 77 E C -0.152 176.318 176.600 -0.216 0.000 1.033 77 E CA -0.562 55.780 56.400 -0.097 0.000 0.888 77 E CB 2.173 31.851 29.700 -0.036 0.000 1.151 77 E HN 0.242 nan 8.360 nan 0.000 0.412 78 V N 1.237 120.933 119.914 -0.363 0.000 2.604 78 V HA 0.292 4.423 4.120 0.019 0.000 0.305 78 V C 0.114 176.056 176.094 -0.253 0.000 1.043 78 V CA -0.689 61.332 62.300 -0.465 0.000 0.888 78 V CB 1.785 32.943 31.823 -1.109 0.000 0.995 78 V HN 0.761 nan 8.190 nan 0.000 0.429 79 S N 4.213 119.816 115.700 -0.161 0.000 2.651 79 S HA 0.599 5.080 4.470 0.019 0.000 0.291 79 S C 0.923 175.489 174.600 -0.057 0.000 1.141 79 S CA -0.776 57.365 58.200 -0.099 0.000 1.027 79 S CB 1.372 64.545 63.200 -0.046 0.000 1.043 79 S HN 0.495 nan 8.310 nan 0.000 0.530 80 L N 0.699 121.882 121.223 -0.067 0.000 2.012 80 L HA -0.017 4.334 4.340 0.019 0.000 0.210 80 L C -0.744 176.227 176.870 0.168 0.000 1.073 80 L CA 1.348 56.180 54.840 -0.013 0.000 0.748 80 L CB -1.739 40.262 42.059 -0.097 0.000 0.891 80 L HN 0.520 nan 8.230 nan 0.000 0.431 81 P HA -0.155 nan 4.420 nan 0.000 0.217 81 P C 1.834 179.202 177.300 0.113 0.000 1.150 81 P CA 1.437 64.606 63.100 0.116 0.000 0.832 81 P CB 0.045 31.788 31.700 0.071 0.000 0.787 82 I N -1.330 119.285 120.570 0.074 0.000 2.226 82 I HA -0.221 3.960 4.170 0.019 0.000 0.245 82 I C 2.236 178.430 176.117 0.129 0.000 1.100 82 I CA 1.328 62.663 61.300 0.059 0.000 1.374 82 I CB -0.529 37.450 38.000 -0.034 0.000 1.057 82 I HN -0.103 nan 8.210 nan 0.000 0.413 83 L N 0.449 121.776 121.223 0.173 0.000 2.093 83 L HA -0.216 4.135 4.340 0.019 0.000 0.208 83 L C 2.599 179.665 176.870 0.327 0.000 1.085 83 L CA 1.287 56.307 54.840 0.301 0.000 0.755 83 L CB -0.533 41.770 42.059 0.408 0.000 0.904 83 L HN 0.210 nan 8.230 nan 0.000 0.435 84 K N 0.526 121.098 120.400 0.287 0.000 2.057 84 K HA -0.264 4.067 4.320 0.019 0.000 0.207 84 K C 1.769 178.424 176.600 0.093 0.000 1.049 84 K CA 2.059 58.404 56.287 0.096 0.000 0.931 84 K CB -0.098 32.448 32.500 0.078 0.000 0.714 84 K HN 0.193 nan 8.250 nan 0.000 0.440 85 D N -0.470 120.008 120.400 0.130 0.000 2.182 85 D HA -0.201 4.451 4.640 0.019 0.000 0.201 85 D C 1.354 177.750 176.300 0.161 0.000 0.986 85 D CA 0.916 54.989 54.000 0.121 0.000 0.847 85 D CB -0.069 40.806 40.800 0.125 0.000 0.942 85 D HN 0.246 nan 8.370 nan 0.000 0.467 86 F N -0.182 119.796 119.950 0.047 0.000 2.811 86 F HA 0.249 4.787 4.527 0.018 0.000 0.301 86 F C 1.757 177.588 175.800 0.051 0.000 1.151 86 F CA 0.828 58.860 58.000 0.054 0.000 1.412 86 F CB 0.258 39.304 39.000 0.077 0.000 1.113 86 F HN 0.117 nan 8.300 nan 0.000 0.579 87 G N 0.722 109.566 108.800 0.073 0.000 2.143 87 G HA2 -0.234 3.737 3.960 0.019 0.000 0.248 87 G HA3 -0.234 3.737 3.960 0.019 0.000 0.248 87 G C -0.190 174.752 174.900 0.070 0.000 0.991 87 G CA 0.256 45.362 45.100 0.010 0.000 0.689 87 G HN 0.201 nan 8.290 nan 0.000 0.522 88 V N 1.100 121.105 119.914 0.152 0.000 2.370 88 V HA 0.438 4.569 4.120 0.019 0.000 0.279 88 V C 0.982 177.107 176.094 0.051 0.000 1.029 88 V CA -0.001 62.420 62.300 0.202 0.000 0.870 88 V CB 1.612 33.644 31.823 0.349 0.000 0.984 88 V HN 0.402 nan 8.190 nan 0.000 0.451 89 N N 2.962 121.690 118.700 0.046 0.000 2.171 89 N HA 0.120 4.872 4.740 0.019 0.000 0.212 89 N C -0.768 174.762 175.510 0.034 0.000 1.184 89 N CA -0.167 52.742 53.050 -0.236 0.000 0.888 89 N CB 0.569 38.964 38.487 -0.154 0.000 1.038 89 N HN 0.621 nan 8.380 nan 0.000 0.517 90 W N 1.013 122.417 121.300 0.174 0.000 2.761 90 W HA 0.636 5.307 4.660 0.019 0.000 0.340 90 W C -0.448 176.237 176.519 0.276 0.000 1.072 90 W CA -0.445 57.028 57.345 0.213 0.000 1.215 90 W CB 1.406 30.920 29.460 0.090 0.000 1.420 90 W HN -0.218 nan 8.180 nan 0.000 0.519 91 I N 1.931 122.728 120.570 0.379 0.000 2.775 91 I HA 0.420 4.602 4.170 0.019 0.000 0.295 91 I C -1.490 174.693 176.117 0.111 0.000 1.287 91 I CA -0.946 60.462 61.300 0.180 0.000 1.029 91 I CB 1.596 39.578 38.000 -0.030 0.000 1.282 91 I HN 0.041 nan 8.210 nan 0.000 0.426 92 V N 7.526 127.482 119.914 0.070 0.000 2.432 92 V HA 0.486 4.617 4.120 0.019 0.000 0.275 92 V C -0.138 175.961 176.094 0.010 0.000 1.043 92 V CA -0.228 62.102 62.300 0.050 0.000 0.925 92 V CB 1.213 33.063 31.823 0.045 0.000 0.985 92 V HN 0.453 nan 8.190 nan 0.000 0.466 93 L N 3.263 124.487 121.223 0.001 0.000 2.388 93 L HA 0.754 5.105 4.340 0.019 0.000 0.264 93 L C 0.926 177.791 176.870 -0.009 0.000 0.998 93 L CA -0.354 54.474 54.840 -0.020 0.000 0.817 93 L CB 2.089 44.108 42.059 -0.067 0.000 1.338 93 L HN 0.813 nan 8.230 nan 0.000 0.414 94 G N 0.175 108.974 108.800 -0.002 0.000 2.143 94 G HA2 -0.264 3.707 3.960 0.019 0.000 0.248 94 G HA3 -0.264 3.707 3.960 0.019 0.000 0.248 94 G C 0.307 175.194 174.900 -0.021 0.000 0.991 94 G CA 0.150 45.239 45.100 -0.018 0.000 0.689 94 G HN 0.803 nan 8.290 nan 0.000 0.522 95 H N 1.286 120.322 119.070 -0.057 0.000 3.038 95 H HA 0.197 4.763 4.556 0.017 0.000 0.338 95 H C 2.121 177.385 175.328 -0.108 0.000 1.041 95 H CA 1.225 57.227 56.048 -0.076 0.000 1.394 95 H CB 0.863 30.592 29.762 -0.054 0.000 1.357 95 H HN 0.425 nan 8.280 nan 0.000 0.600 96 S N 3.080 118.403 115.700 -0.628 0.000 2.402 96 S HA -0.221 4.260 4.470 0.019 0.000 0.233 96 S C 1.538 175.981 174.600 -0.263 0.000 1.030 96 S CA 1.703 59.668 58.200 -0.391 0.000 1.003 96 S CB -0.154 62.770 63.200 -0.461 0.000 0.813 96 S HN 0.773 nan 8.310 nan 0.000 0.477 97 E N 0.982 121.170 120.200 -0.019 0.000 2.152 97 E HA 0.004 4.365 4.350 0.019 0.000 0.192 97 E C 2.511 178.928 176.600 -0.306 0.000 0.983 97 E CA 0.778 56.986 56.400 -0.320 0.000 0.818 97 E CB -0.058 29.644 29.700 0.004 0.000 0.758 97 E HN 0.558 nan 8.360 nan 0.000 0.467 98 R N 0.408 120.928 120.500 0.033 0.000 2.093 98 R HA 0.040 4.391 4.340 0.019 0.000 0.224 98 R C 2.261 178.562 176.300 0.001 0.000 1.101 98 R CA 0.645 56.833 56.100 0.147 0.000 0.979 98 R CB -0.129 30.304 30.300 0.222 0.000 0.877 98 R HN 0.072 nan 8.270 nan 0.000 0.441 99 R N 0.641 121.098 120.500 -0.071 0.000 2.081 99 R HA -0.085 4.266 4.340 0.019 0.000 0.235 99 R C 2.287 178.506 176.300 -0.135 0.000 1.131 99 R CA 1.572 57.618 56.100 -0.090 0.000 0.960 99 R CB -0.302 29.933 30.300 -0.108 0.000 0.856 99 R HN 0.188 nan 8.270 nan 0.000 0.436 100 A N 0.023 122.680 122.820 -0.271 0.000 1.874 100 A HA -0.092 4.239 4.320 0.019 0.000 0.214 100 A C 1.437 178.921 177.584 -0.167 0.000 1.189 100 A CA 0.970 52.838 52.037 -0.282 0.000 0.615 100 A CB -0.238 18.452 19.000 -0.516 0.000 0.830 100 A HN 0.253 nan 8.150 nan 0.000 0.443 101 Y N -2.921 117.165 120.300 -0.356 0.000 2.522 101 Y HA 0.194 4.753 4.550 0.016 0.000 0.277 101 Y C 0.651 176.232 175.900 -0.530 0.000 1.104 101 Y CA -0.269 57.458 58.100 -0.623 0.000 1.260 101 Y CB -0.162 37.551 38.460 -1.246 0.000 1.151 101 Y HN 0.389 nan 8.280 nan 0.000 0.539 102 Y N -0.777 119.615 120.300 0.154 0.000 2.716 102 Y HA 0.548 5.109 4.550 0.018 0.000 0.260 102 Y C 1.498 177.429 175.900 0.052 0.000 1.141 102 Y CA -0.922 57.237 58.100 0.097 0.000 1.168 102 Y CB 0.626 39.142 38.460 0.093 0.000 1.189 102 Y HN 0.155 nan 8.280 nan 0.000 0.549 103 G N 0.316 109.187 108.800 0.119 0.000 2.148 103 G HA2 -0.281 3.690 3.960 0.019 0.000 0.254 103 G HA3 -0.281 3.690 3.960 0.019 0.000 0.254 103 G C -0.022 174.908 174.900 0.050 0.000 0.981 103 G CA -0.154 44.991 45.100 0.075 0.000 0.670 103 G HN 0.432 nan 8.290 nan 0.000 0.528 104 E N 2.178 122.405 120.200 0.044 0.000 1.941 104 E HA 0.354 4.715 4.350 0.019 0.000 0.275 104 E C 1.173 177.770 176.600 -0.005 0.000 1.113 104 E CA 0.307 56.719 56.400 0.020 0.000 0.878 104 E CB 0.445 30.161 29.700 0.027 0.000 1.070 104 E HN 0.529 nan 8.360 nan 0.000 0.399 105 T N 0.526 115.076 114.554 -0.005 0.000 2.726 105 T HA 0.056 4.417 4.350 0.019 0.000 0.294 105 T C 1.203 175.891 174.700 -0.021 0.000 1.013 105 T CA -0.679 61.414 62.100 -0.013 0.000 0.996 105 T CB 0.715 69.579 68.868 -0.006 0.000 1.016 105 T HN 0.185 nan 8.240 nan 0.000 0.529 106 N N 0.788 119.474 118.700 -0.023 0.000 2.149 106 N HA -0.105 4.646 4.740 0.019 0.000 0.188 106 N C 1.730 177.224 175.510 -0.026 0.000 1.019 106 N CA 1.357 54.389 53.050 -0.030 0.000 0.857 106 N CB -0.478 37.992 38.487 -0.028 0.000 0.997 106 N HN 0.682 nan 8.380 nan 0.000 0.426 107 E N 0.478 120.668 120.200 -0.018 0.000 2.107 107 E HA 0.077 4.439 4.350 0.019 0.000 0.191 107 E C 2.065 178.651 176.600 -0.023 0.000 0.982 107 E CA 0.280 56.671 56.400 -0.015 0.000 0.809 107 E CB -0.167 29.528 29.700 -0.007 0.000 0.756 107 E HN 0.354 nan 8.360 nan 0.000 0.459 108 I N -0.071 120.486 120.570 -0.022 0.000 2.226 108 I HA -0.246 3.936 4.170 0.019 0.000 0.245 108 I C 1.970 178.062 176.117 -0.040 0.000 1.100 108 I CA 0.636 61.919 61.300 -0.029 0.000 1.374 108 I CB -0.127 37.861 38.000 -0.020 0.000 1.057 108 I HN 0.002 nan 8.210 nan 0.000 0.413 109 V N 0.992 120.883 119.914 -0.039 0.000 2.295 109 V HA -0.326 3.805 4.120 0.019 0.000 0.246 109 V C 2.730 178.786 176.094 -0.062 0.000 1.049 109 V CA 2.070 64.340 62.300 -0.050 0.000 1.024 109 V CB -1.106 30.688 31.823 -0.048 0.000 0.648 109 V HN 0.509 nan 8.190 nan 0.000 0.447 110 A N -0.138 122.649 122.820 -0.054 0.000 1.908 110 A HA -0.275 4.056 4.320 0.019 0.000 0.218 110 A C 1.991 179.535 177.584 -0.066 0.000 1.181 110 A CA 2.175 54.176 52.037 -0.059 0.000 0.627 110 A CB -0.629 18.350 19.000 -0.034 0.000 0.818 110 A HN 0.560 nan 8.150 nan 0.000 0.445 111 D N -0.443 119.923 120.400 -0.056 0.000 2.149 111 D HA -0.074 4.577 4.640 0.019 0.000 0.201 111 D C 1.942 178.194 176.300 -0.081 0.000 0.972 111 D CA 1.123 55.087 54.000 -0.060 0.000 0.835 111 D CB -0.227 40.543 40.800 -0.050 0.000 0.966 111 D HN 0.494 nan 8.370 nan 0.000 0.476 112 K N 0.450 120.797 120.400 -0.089 0.000 2.026 112 K HA -0.076 4.255 4.320 0.019 0.000 0.208 112 K C 2.202 178.725 176.600 -0.130 0.000 1.048 112 K CA 0.647 56.866 56.287 -0.112 0.000 0.929 112 K CB -0.165 32.272 32.500 -0.104 0.000 0.713 112 K HN -0.023 nan 8.250 nan 0.000 0.439 113 V N 1.565 121.405 119.914 -0.124 0.000 2.287 113 V HA -0.306 3.825 4.120 0.019 0.000 0.248 113 V C 2.405 178.411 176.094 -0.146 0.000 1.053 113 V CA 2.176 64.388 62.300 -0.146 0.000 1.027 113 V CB -0.775 30.953 31.823 -0.159 0.000 0.646 113 V HN 0.393 nan 8.190 nan 0.000 0.447 114 A N -0.185 122.561 122.820 -0.123 0.000 1.902 114 A HA -0.117 4.215 4.320 0.019 0.000 0.217 114 A C 2.418 179.951 177.584 -0.084 0.000 1.181 114 A CA 2.154 54.128 52.037 -0.104 0.000 0.623 114 A CB -0.798 18.156 19.000 -0.075 0.000 0.818 114 A HN 0.594 nan 8.150 nan 0.000 0.443 115 A N -0.224 122.545 122.820 -0.086 0.000 1.902 115 A HA 0.176 4.507 4.320 0.019 0.000 0.217 115 A C 2.488 180.028 177.584 -0.074 0.000 1.181 115 A CA 2.052 54.045 52.037 -0.074 0.000 0.623 115 A CB -0.941 18.005 19.000 -0.089 0.000 0.818 115 A HN 1.030 nan 8.150 nan 0.000 0.443 116 A N -0.624 122.118 122.820 -0.130 0.000 1.898 116 A HA 0.048 4.379 4.320 0.019 0.000 0.216 116 A C 2.210 179.807 177.584 0.021 0.000 1.181 116 A CA 1.649 53.593 52.037 -0.154 0.000 0.620 116 A CB -0.855 17.961 19.000 -0.307 0.000 0.819 116 A HN 0.365 nan 8.150 nan 0.000 0.442 117 V N -0.033 119.854 119.914 -0.045 0.000 2.343 117 V HA -0.248 3.883 4.120 0.019 0.000 0.247 117 V C 3.040 179.131 176.094 -0.005 0.000 1.051 117 V CA 1.887 64.164 62.300 -0.039 0.000 1.036 117 V CB -1.207 30.551 31.823 -0.108 0.000 0.654 117 V HN 0.601 nan 8.190 nan 0.000 0.451 118 A N -0.720 122.095 122.820 -0.009 0.000 1.972 118 A HA -0.198 4.133 4.320 0.019 0.000 0.219 118 A C 2.426 180.032 177.584 0.036 0.000 1.169 118 A CA 2.153 54.193 52.037 0.005 0.000 0.635 118 A CB -0.543 18.455 19.000 -0.004 0.000 0.810 118 A HN 0.498 nan 8.150 nan 0.000 0.446 119 S N -2.144 113.610 115.700 0.089 0.000 2.489 119 S HA 0.302 4.783 4.470 0.019 0.000 0.228 119 S C 1.447 176.110 174.600 0.105 0.000 0.995 119 S CA 1.080 59.368 58.200 0.146 0.000 0.934 119 S CB 0.095 63.473 63.200 0.297 0.000 0.771 119 S HN 1.581 nan 8.310 nan 0.000 0.522 120 G N 0.268 109.117 108.800 0.081 0.000 2.192 120 G HA2 -0.181 3.790 3.960 0.019 0.000 0.193 120 G HA3 -0.181 3.790 3.960 0.019 0.000 0.193 120 G C -0.031 174.805 174.900 -0.107 0.000 0.999 120 G CA -0.680 44.398 45.100 -0.037 0.000 0.659 120 G HN 0.351 nan 8.290 nan 0.000 0.503 121 F N 1.522 121.400 119.950 -0.121 0.000 2.410 121 F HA 0.650 5.188 4.527 0.018 0.000 0.334 121 F C 1.285 176.898 175.800 -0.312 0.000 1.134 121 F CA -0.440 57.451 58.000 -0.182 0.000 1.227 121 F CB 0.623 39.541 39.000 -0.135 0.000 1.194 121 F HN -0.091 nan 8.300 nan 0.000 0.571 122 M N 2.993 122.358 119.600 -0.391 0.000 2.200 122 M HA 0.250 4.741 4.480 0.019 0.000 0.355 122 M C -0.739 175.278 176.300 -0.471 0.000 1.283 122 M CA -0.218 54.631 55.300 -0.752 0.000 1.124 122 M CB 0.690 32.119 32.600 -1.952 0.000 1.625 122 M HN 0.160 nan 8.290 nan 0.000 0.463 123 V N 5.696 125.424 119.914 -0.311 0.000 2.487 123 V HA 0.458 4.589 4.120 0.019 0.000 0.298 123 V C 0.020 176.075 176.094 -0.066 0.000 1.028 123 V CA -0.656 61.564 62.300 -0.134 0.000 0.860 123 V CB 1.973 33.712 31.823 -0.139 0.000 0.991 123 V HN 0.673 nan 8.190 nan 0.000 0.427 124 I N 4.548 125.148 120.570 0.050 0.000 2.287 124 I HA 0.499 4.680 4.170 0.019 0.000 0.290 124 I C 0.702 176.832 176.117 0.020 0.000 1.069 124 I CA -0.079 61.271 61.300 0.083 0.000 1.237 124 I CB 1.084 39.185 38.000 0.168 0.000 1.418 124 I HN 0.697 nan 8.210 nan 0.000 0.481 125 A N 6.470 129.279 122.820 -0.019 0.000 2.276 125 A HA 0.500 4.831 4.320 0.019 0.000 0.300 125 A C -0.275 177.288 177.584 -0.034 0.000 1.235 125 A CA -0.358 51.651 52.037 -0.047 0.000 0.867 125 A CB 0.213 19.158 19.000 -0.091 0.000 1.137 125 A HN 0.768 nan 8.150 nan 0.000 0.527 126 C N 3.326 122.598 119.300 -0.047 0.000 2.365 126 C HA 0.769 5.240 4.460 0.019 0.000 0.351 126 C C 0.477 175.408 174.990 -0.098 0.000 1.240 126 C CA -0.418 58.550 59.018 -0.082 0.000 2.062 126 C CB -0.549 27.114 27.740 -0.128 0.000 2.387 126 C HN 0.793 nan 8.230 nan 0.000 0.537 127 I N 0.236 120.745 120.570 -0.101 0.000 3.264 127 I HA 1.036 5.217 4.170 0.019 0.000 0.315 127 I C -0.182 175.864 176.117 -0.117 0.000 1.154 127 I CA -0.546 60.708 61.300 -0.077 0.000 0.962 127 I CB 2.220 40.208 38.000 -0.020 0.000 1.265 127 I HN 0.876 nan 8.210 nan 0.000 0.463 128 G N 1.799 110.560 108.800 -0.065 0.000 2.337 128 G HA2 0.318 4.289 3.960 0.019 0.000 0.310 128 G HA3 0.318 4.289 3.960 0.019 0.000 0.310 128 G C -1.929 172.952 174.900 -0.032 0.000 1.534 128 G CA -0.579 44.459 45.100 -0.104 0.000 0.982 128 G HN 1.042 nan 8.290 nan 0.000 0.672 129 E N 0.036 120.282 120.200 0.076 0.000 2.212 129 E HA 0.706 5.067 4.350 0.019 0.000 0.270 129 E C 0.528 177.235 176.600 0.177 0.000 0.956 129 E CA -0.083 56.397 56.400 0.133 0.000 0.825 129 E CB 1.407 31.235 29.700 0.212 0.000 1.167 129 E HN 0.940 nan 8.360 nan 0.000 0.400 130 T N -0.300 114.349 114.554 0.158 0.000 2.788 130 T HA 0.137 4.498 4.350 0.019 0.000 0.280 130 T C 1.323 176.200 174.700 0.294 0.000 0.984 130 T CA -0.574 61.643 62.100 0.196 0.000 0.972 130 T CB 0.646 69.568 68.868 0.090 0.000 1.039 130 T HN 0.415 nan 8.240 nan 0.000 0.530 131 L N 0.732 122.111 121.223 0.260 0.000 2.013 131 L HA -0.132 4.220 4.340 0.019 0.000 0.212 131 L C 2.881 179.746 176.870 -0.008 0.000 1.073 131 L CA 2.203 57.091 54.840 0.080 0.000 0.753 131 L CB -1.163 40.946 42.059 0.084 0.000 0.890 131 L HN 0.944 nan 8.230 nan 0.000 0.432 132 Q N -0.388 119.429 119.800 0.028 0.000 2.119 132 Q HA -0.239 4.112 4.340 0.019 0.000 0.201 132 Q C 1.863 177.867 176.000 0.007 0.000 0.972 132 Q CA 2.004 57.810 55.803 0.005 0.000 0.847 132 Q CB -0.323 28.424 28.738 0.016 0.000 0.903 132 Q HN 0.716 nan 8.270 nan 0.000 0.433 133 E N 0.364 120.587 120.200 0.037 0.000 2.051 133 E HA -0.206 4.155 4.350 0.019 0.000 0.192 133 E C 2.179 178.799 176.600 0.032 0.000 0.991 133 E CA 1.316 57.742 56.400 0.043 0.000 0.799 133 E CB -0.100 29.642 29.700 0.071 0.000 0.748 133 E HN 0.196 nan 8.360 nan 0.000 0.449 134 R N 1.749 122.266 120.500 0.027 0.000 2.073 134 R HA -0.155 4.196 4.340 0.019 0.000 0.234 134 R C 1.734 177.978 176.300 -0.094 0.000 1.134 134 R CA 1.868 57.949 56.100 -0.033 0.000 0.952 134 R CB -0.297 29.887 30.300 -0.194 0.000 0.850 134 R HN 0.161 nan 8.270 nan 0.000 0.433 135 E N -0.111 120.016 120.200 -0.122 0.000 2.204 135 E HA -0.106 4.255 4.350 0.019 0.000 0.195 135 E C 1.254 177.819 176.600 -0.057 0.000 0.990 135 E CA 1.467 57.803 56.400 -0.106 0.000 0.821 135 E CB -0.016 29.626 29.700 -0.097 0.000 0.750 135 E HN 0.550 nan 8.360 nan 0.000 0.477 136 S N -0.992 114.688 115.700 -0.034 0.000 2.605 136 S HA 0.286 4.767 4.470 0.019 0.000 0.217 136 S C 1.369 175.963 174.600 -0.011 0.000 0.958 136 S CA 0.132 58.320 58.200 -0.019 0.000 0.919 136 S CB 0.747 63.941 63.200 -0.009 0.000 0.780 136 S HN 0.341 nan 8.310 nan 0.000 0.507 137 G N 1.915 110.708 108.800 -0.012 0.000 2.141 137 G HA2 -0.261 3.710 3.960 0.019 0.000 0.242 137 G HA3 -0.261 3.710 3.960 0.019 0.000 0.242 137 G C 0.620 175.526 174.900 0.010 0.000 0.982 137 G CA 0.092 45.191 45.100 -0.002 0.000 0.662 137 G HN 0.551 nan 8.290 nan 0.000 0.527 138 R N -0.074 120.437 120.500 0.018 0.000 2.427 138 R HA 0.237 4.588 4.340 0.019 0.000 0.262 138 R C 2.155 178.479 176.300 0.041 0.000 0.943 138 R CA 0.557 56.672 56.100 0.024 0.000 1.081 138 R CB -0.032 30.280 30.300 0.021 0.000 1.166 138 R HN 0.306 nan 8.270 nan 0.000 0.534 139 T N 1.330 115.919 114.554 0.059 0.000 2.665 139 T HA -0.258 4.103 4.350 0.019 0.000 0.268 139 T C 2.046 176.780 174.700 0.057 0.000 1.035 139 T CA 1.940 64.096 62.100 0.093 0.000 1.151 139 T CB -0.118 68.826 68.868 0.125 0.000 0.862 139 T HN 0.416 nan 8.240 nan 0.000 0.438 140 A N 0.581 123.419 122.820 0.031 0.000 1.877 140 A HA -0.031 4.300 4.320 0.019 0.000 0.216 140 A C 2.597 180.178 177.584 -0.006 0.000 1.186 140 A CA 1.644 53.685 52.037 0.008 0.000 0.620 140 A CB -1.133 17.874 19.000 0.012 0.000 0.822 140 A HN 0.364 nan 8.150 nan 0.000 0.443 141 V N -0.373 119.543 119.914 0.004 0.000 2.427 141 V HA -0.161 3.970 4.120 0.019 0.000 0.248 141 V C 2.359 178.442 176.094 -0.018 0.000 1.051 141 V CA 2.332 64.629 62.300 -0.005 0.000 1.048 141 V CB -0.360 31.467 31.823 0.006 0.000 0.666 141 V HN 0.301 nan 8.190 nan 0.000 0.456 142 V N -0.134 119.780 119.914 0.000 0.000 2.261 142 V HA -0.195 3.936 4.120 0.019 0.000 0.246 142 V C 2.530 178.609 176.094 -0.025 0.000 1.047 142 V CA 2.235 64.534 62.300 -0.002 0.000 1.015 142 V CB -0.429 31.411 31.823 0.028 0.000 0.642 142 V HN 0.453 nan 8.190 nan 0.000 0.446 143 V N -0.286 119.621 119.914 -0.011 0.000 2.407 143 V HA -0.226 3.905 4.120 0.019 0.000 0.248 143 V C 2.265 178.261 176.094 -0.163 0.000 1.055 143 V CA 1.784 64.063 62.300 -0.036 0.000 1.049 143 V CB -0.492 31.341 31.823 0.018 0.000 0.662 143 V HN 0.437 nan 8.190 nan 0.000 0.455 144 L N -0.519 120.583 121.223 -0.202 0.000 2.141 144 L HA -0.132 4.219 4.340 0.019 0.000 0.209 144 L C 2.595 179.240 176.870 -0.375 0.000 1.094 144 L CA 1.662 56.254 54.840 -0.413 0.000 0.763 144 L CB -0.910 40.969 42.059 -0.300 0.000 0.908 144 L HN 0.352 nan 8.230 nan 0.000 0.437 145 T N -0.802 113.642 114.554 -0.183 0.000 2.746 145 T HA -0.211 4.150 4.350 0.019 0.000 0.267 145 T C 1.902 176.523 174.700 -0.130 0.000 1.039 145 T CA 1.242 63.271 62.100 -0.119 0.000 1.142 145 T CB -0.107 68.728 68.868 -0.055 0.000 0.866 145 T HN 0.374 nan 8.240 nan 0.000 0.444 146 Q N 0.158 119.880 119.800 -0.130 0.000 2.050 146 Q HA 0.019 4.370 4.340 0.019 0.000 0.202 146 Q C 2.339 178.254 176.000 -0.142 0.000 0.980 146 Q CA 1.243 56.981 55.803 -0.109 0.000 0.840 146 Q CB -0.260 28.428 28.738 -0.084 0.000 0.898 146 Q HN 0.470 nan 8.270 nan 0.000 0.424 147 I N 0.158 120.580 120.570 -0.247 0.000 2.439 147 I HA -0.185 3.996 4.170 0.019 0.000 0.251 147 I C 2.010 177.947 176.117 -0.301 0.000 1.139 147 I CA 0.600 61.741 61.300 -0.266 0.000 1.438 147 I CB -0.048 37.747 38.000 -0.342 0.000 1.085 147 I HN 0.152 nan 8.210 nan 0.000 0.427 148 A N 0.640 123.204 122.820 -0.427 0.000 1.972 148 A HA -0.142 4.189 4.320 0.019 0.000 0.219 148 A C 2.439 180.067 177.584 0.074 0.000 1.169 148 A CA 1.591 53.581 52.037 -0.078 0.000 0.635 148 A CB -0.769 18.255 19.000 0.039 0.000 0.810 148 A HN 0.525 nan 8.150 nan 0.000 0.446 149 A N -0.055 122.765 122.820 -0.001 0.000 1.898 149 A HA -0.041 4.290 4.320 0.019 0.000 0.216 149 A C 2.094 179.697 177.584 0.031 0.000 1.181 149 A CA 1.412 53.462 52.037 0.021 0.000 0.620 149 A CB -0.550 18.444 19.000 -0.010 0.000 0.819 149 A HN 0.481 nan 8.150 nan 0.000 0.442 150 I N -0.148 120.431 120.570 0.014 0.000 2.179 150 I HA -0.300 3.881 4.170 0.019 0.000 0.242 150 I C 2.977 179.135 176.117 0.069 0.000 1.088 150 I CA 1.174 62.471 61.300 -0.004 0.000 1.357 150 I CB -0.312 37.659 38.000 -0.048 0.000 1.051 150 I HN 0.350 nan 8.210 nan 0.000 0.409 151 A N 0.472 123.450 122.820 0.263 0.000 1.940 151 A HA -0.282 4.049 4.320 0.019 0.000 0.219 151 A C 2.348 180.104 177.584 0.287 0.000 1.176 151 A CA 1.969 54.292 52.037 0.476 0.000 0.631 151 A CB -0.595 18.859 19.000 0.757 0.000 0.814 151 A HN 0.392 nan 8.150 nan 0.000 0.446 152 K N -0.486 120.035 120.400 0.203 0.000 2.211 152 K HA -0.149 4.182 4.320 0.019 0.000 0.204 152 K C 0.964 177.619 176.600 0.091 0.000 1.047 152 K CA 1.420 57.790 56.287 0.138 0.000 0.935 152 K CB 0.018 32.580 32.500 0.103 0.000 0.728 152 K HN 0.214 nan 8.250 nan 0.000 0.452 153 K N 0.310 120.748 120.400 0.063 0.000 2.372 153 K HA 0.199 4.530 4.320 0.019 0.000 0.200 153 K C 0.150 176.753 176.600 0.005 0.000 1.022 153 K CA 0.133 56.432 56.287 0.021 0.000 1.125 153 K CB 0.434 32.928 32.500 -0.010 0.000 0.855 153 K HN 0.167 nan 8.250 nan 0.000 0.524 154 L N 0.421 121.665 121.223 0.036 0.000 2.286 154 L HA 0.421 4.772 4.340 0.019 0.000 0.265 154 L C 0.097 177.035 176.870 0.113 0.000 1.012 154 L CA -0.963 53.884 54.840 0.012 0.000 0.818 154 L CB 1.619 43.600 42.059 -0.131 0.000 1.337 154 L HN -0.203 nan 8.230 nan 0.000 0.438 155 K N -0.006 120.459 120.400 0.109 0.000 2.238 155 K HA 0.315 4.646 4.320 0.019 0.000 0.239 155 K C 0.262 177.013 176.600 0.252 0.000 0.987 155 K CA -0.864 55.511 56.287 0.147 0.000 0.857 155 K CB 2.319 34.869 32.500 0.082 0.000 1.154 155 K HN 0.378 nan 8.250 nan 0.000 0.439 156 K N 1.082 121.608 120.400 0.209 0.000 2.032 156 K HA -0.193 4.138 4.320 0.019 0.000 0.209 156 K C 1.728 178.486 176.600 0.264 0.000 1.048 156 K CA 1.892 58.318 56.287 0.232 0.000 0.927 156 K CB -0.184 32.361 32.500 0.074 0.000 0.712 156 K HN 0.688 nan 8.250 nan 0.000 0.441 157 A N 1.209 124.122 122.820 0.156 0.000 2.067 157 A HA -0.141 4.190 4.320 0.019 0.000 0.219 157 A C 1.369 179.023 177.584 0.118 0.000 1.158 157 A CA 1.685 53.792 52.037 0.116 0.000 0.661 157 A CB -0.344 18.694 19.000 0.064 0.000 0.801 157 A HN 0.402 nan 8.150 nan 0.000 0.452 158 D N -1.033 119.434 120.400 0.112 0.000 2.263 158 D HA -0.155 4.496 4.640 0.019 0.000 0.208 158 D C 1.214 177.497 176.300 -0.030 0.000 0.971 158 D CA 0.780 54.778 54.000 -0.003 0.000 0.867 158 D CB -0.340 40.397 40.800 -0.104 0.000 0.929 158 D HN 0.762 nan 8.370 nan 0.000 0.492 159 W N 1.607 122.907 121.300 -0.001 0.000 2.525 159 W HA 0.083 4.754 4.660 0.018 0.000 0.259 159 W C 2.368 178.882 176.519 -0.009 0.000 1.253 159 W CA 0.606 57.951 57.345 0.002 0.000 1.262 159 W CB -0.336 29.133 29.460 0.015 0.000 1.122 159 W HN -0.067 nan 8.180 nan 0.000 0.607 160 A N 0.142 123.058 122.820 0.160 0.000 2.076 160 A HA -0.159 4.172 4.320 0.019 0.000 0.220 160 A C 1.874 179.462 177.584 0.006 0.000 1.160 160 A CA 1.306 53.391 52.037 0.080 0.000 0.653 160 A CB -0.258 18.773 19.000 0.053 0.000 0.801 160 A HN 0.013 nan 8.150 nan 0.000 0.455 161 K N -0.594 119.777 120.400 -0.048 0.000 2.372 161 K HA 0.308 4.640 4.320 0.019 0.000 0.200 161 K C -0.386 176.105 176.600 -0.181 0.000 1.022 161 K CA 0.123 56.327 56.287 -0.138 0.000 1.125 161 K CB 0.431 32.850 32.500 -0.135 0.000 0.855 161 K HN 0.277 nan 8.250 nan 0.000 0.524 162 V N 1.305 121.145 119.914 -0.124 0.000 2.581 162 V HA 0.395 4.527 4.120 0.019 0.000 0.303 162 V C -0.241 175.847 176.094 -0.009 0.000 1.041 162 V CA -0.956 61.257 62.300 -0.144 0.000 0.907 162 V CB 2.388 34.013 31.823 -0.330 0.000 0.994 162 V HN -0.244 nan 8.190 nan 0.000 0.442 163 V N 5.117 125.029 119.914 -0.002 0.000 2.588 163 V HA 0.505 4.636 4.120 0.019 0.000 0.304 163 V C -0.515 175.618 176.094 0.065 0.000 1.042 163 V CA -0.588 61.760 62.300 0.080 0.000 0.877 163 V CB 2.046 33.952 31.823 0.137 0.000 0.996 163 V HN 0.581 nan 8.190 nan 0.000 0.425 164 I N 3.665 124.286 120.570 0.085 0.000 2.353 164 I HA 0.593 4.774 4.170 0.019 0.000 0.293 164 I C 0.513 176.646 176.117 0.027 0.000 0.992 164 I CA -0.242 61.090 61.300 0.053 0.000 1.268 164 I CB 1.557 39.603 38.000 0.078 0.000 1.387 164 I HN 0.723 nan 8.210 nan 0.000 0.478 165 A N 7.135 129.962 122.820 0.013 0.000 2.258 165 A HA 0.365 4.696 4.320 0.019 0.000 0.316 165 A C -0.971 176.596 177.584 -0.029 0.000 1.279 165 A CA -0.486 51.550 52.037 -0.001 0.000 0.876 165 A CB 0.249 19.245 19.000 -0.007 0.000 1.170 165 A HN 0.573 nan 8.150 nan 0.000 0.520 166 Y N 2.464 122.695 120.300 -0.114 0.000 2.404 166 Y HA 0.395 4.956 4.550 0.019 0.000 0.344 166 Y C 0.003 175.845 175.900 -0.097 0.000 0.995 166 Y CA -0.268 57.780 58.100 -0.087 0.000 1.201 166 Y CB 0.568 38.979 38.460 -0.082 0.000 1.151 166 Y HN 0.689 nan 8.280 nan 0.000 0.517 167 E N 4.968 124.634 120.200 -0.890 0.000 2.134 167 E HA 0.522 4.883 4.350 0.019 0.000 0.278 167 E C -0.829 175.094 176.600 -1.128 0.000 0.959 167 E CA -0.870 54.991 56.400 -0.898 0.000 0.783 167 E CB 1.241 30.578 29.700 -0.604 0.000 1.095 167 E HN 0.781 nan 8.360 nan 0.000 0.399 168 A N 3.848 126.074 122.820 -0.991 0.000 2.666 168 A HA 0.121 4.452 4.320 0.019 0.000 0.301 168 A C 1.143 178.137 177.584 -0.983 0.000 1.470 168 A CA -0.342 51.102 52.037 -0.989 0.000 1.159 168 A CB -0.202 18.186 19.000 -1.019 0.000 1.116 168 A HN 0.561 nan 8.150 nan 0.000 0.548 169 V N 3.323 122.853 119.914 -0.640 0.000 2.490 169 V HA -0.229 3.902 4.120 0.019 0.000 0.250 169 V C 2.189 178.145 176.094 -0.230 0.000 1.061 169 V CA 2.047 64.130 62.300 -0.361 0.000 1.064 169 V CB -0.917 30.788 31.823 -0.195 0.000 0.670 169 V HN 1.102 nan 8.190 nan 0.000 0.461 170 W N 0.424 121.705 121.300 -0.032 0.000 2.611 170 W HA 0.143 4.810 4.660 0.011 0.000 0.251 170 W C 1.831 178.360 176.519 0.018 0.000 1.265 170 W CA 0.692 58.037 57.345 0.001 0.000 1.295 170 W CB -0.779 28.693 29.460 0.020 0.000 1.129 170 W HN 0.317 nan 8.180 nan 0.000 0.630 171 A N 0.991 123.645 122.820 -0.278 0.000 2.238 171 A HA 0.226 4.557 4.320 0.019 0.000 0.210 171 A C 0.841 178.375 177.584 -0.083 0.000 1.179 171 A CA -0.101 51.842 52.037 -0.156 0.000 0.827 171 A CB -0.525 18.230 19.000 -0.409 0.000 0.856 171 A HN 0.204 nan 8.150 nan 0.000 0.488 172 I N 0.506 121.017 120.570 -0.097 0.000 2.322 172 I HA 0.376 4.558 4.170 0.019 0.000 0.292 172 I C 1.395 177.519 176.117 0.011 0.000 1.060 172 I CA 0.657 61.925 61.300 -0.054 0.000 1.309 172 I CB 0.438 38.395 38.000 -0.071 0.000 1.415 172 I HN 0.367 nan 8.210 nan 0.000 0.492 173 G N 4.201 113.016 108.800 0.025 0.000 2.148 173 G HA2 -0.305 3.667 3.960 0.019 0.000 0.254 173 G HA3 -0.305 3.667 3.960 0.019 0.000 0.254 173 G C 0.653 175.585 174.900 0.054 0.000 0.981 173 G CA 0.626 45.752 45.100 0.042 0.000 0.670 173 G HN 0.713 nan 8.290 nan 0.000 0.528 174 T N -3.222 111.371 114.554 0.065 0.000 3.040 174 T HA 0.489 4.850 4.350 0.019 0.000 0.266 174 T C 2.089 176.841 174.700 0.087 0.000 1.005 174 T CA 1.374 63.524 62.100 0.084 0.000 0.906 174 T CB 0.727 69.668 68.868 0.121 0.000 1.082 174 T HN 2.099 nan 8.240 nan 0.000 0.531 175 G N 1.585 110.432 108.800 0.078 0.000 2.143 175 G HA2 -0.240 3.731 3.960 0.019 0.000 0.248 175 G HA3 -0.240 3.731 3.960 0.019 0.000 0.248 175 G C -0.151 174.812 174.900 0.106 0.000 0.991 175 G CA 0.343 45.489 45.100 0.078 0.000 0.689 175 G HN 0.692 nan 8.290 nan 0.000 0.522 176 K N -1.052 119.436 120.400 0.147 0.000 2.238 176 K HA 0.848 5.180 4.320 0.019 0.000 0.239 176 K C -0.693 176.024 176.600 0.195 0.000 0.987 176 K CA -0.838 55.583 56.287 0.223 0.000 0.857 176 K CB 3.058 35.789 32.500 0.385 0.000 1.154 176 K HN 0.420 nan 8.250 nan 0.000 0.439 177 V N 0.468 120.530 119.914 0.246 0.000 2.969 177 V HA 0.566 4.697 4.120 0.019 0.000 0.304 177 V C -1.396 174.851 176.094 0.254 0.000 1.192 177 V CA -0.699 61.709 62.300 0.180 0.000 0.962 177 V CB 1.915 33.815 31.823 0.128 0.000 1.045 177 V HN 0.947 nan 8.190 nan 0.000 0.428 178 A N 3.759 126.687 122.820 0.180 0.000 2.498 178 A HA 0.546 4.877 4.320 0.019 0.000 0.239 178 A C 0.715 178.341 177.584 0.071 0.000 1.068 178 A CA 0.715 52.886 52.037 0.223 0.000 0.766 178 A CB -0.019 19.028 19.000 0.079 0.000 1.003 178 A HN 1.606 nan 8.150 nan 0.000 0.497 179 T N 0.798 115.420 114.554 0.113 0.000 2.813 179 T HA 0.321 4.682 4.350 0.019 0.000 0.297 179 T C -1.825 172.846 174.700 -0.048 0.000 1.036 179 T CA -0.966 61.151 62.100 0.029 0.000 1.044 179 T CB 0.414 69.308 68.868 0.042 0.000 0.993 179 T HN 0.362 nan 8.240 nan 0.000 0.535 180 P HA -0.109 nan 4.420 nan 0.000 0.216 180 P C 1.555 178.805 177.300 -0.083 0.000 1.150 180 P CA 1.189 64.233 63.100 -0.093 0.000 0.843 180 P CB -0.005 31.660 31.700 -0.058 0.000 0.787 181 Q N -0.690 119.085 119.800 -0.042 0.000 2.119 181 Q HA -0.154 4.197 4.340 0.019 0.000 0.201 181 Q C 2.318 178.308 176.000 -0.018 0.000 0.972 181 Q CA 1.350 57.134 55.803 -0.031 0.000 0.847 181 Q CB -0.725 28.005 28.738 -0.013 0.000 0.903 181 Q HN 0.392 nan 8.270 nan 0.000 0.433 182 Q N 0.086 119.897 119.800 0.018 0.000 2.084 182 Q HA -0.128 4.223 4.340 0.019 0.000 0.202 182 Q C 2.185 178.211 176.000 0.044 0.000 0.978 182 Q CA 1.332 57.182 55.803 0.078 0.000 0.844 182 Q CB -0.281 28.579 28.738 0.204 0.000 0.898 182 Q HN 0.450 nan 8.270 nan 0.000 0.426 183 A N 0.869 123.658 122.820 -0.052 0.000 1.877 183 A HA -0.278 4.053 4.320 0.019 0.000 0.216 183 A C 2.073 179.536 177.584 -0.202 0.000 1.186 183 A CA 1.748 53.701 52.037 -0.141 0.000 0.620 183 A CB -0.622 18.106 19.000 -0.454 0.000 0.822 183 A HN 0.287 nan 8.150 nan 0.000 0.443 184 Q N 0.285 119.973 119.800 -0.188 0.000 2.061 184 Q HA -0.227 4.124 4.340 0.019 0.000 0.204 184 Q C 1.912 177.873 176.000 -0.064 0.000 0.984 184 Q CA 2.543 58.259 55.803 -0.146 0.000 0.846 184 Q CB -0.449 28.222 28.738 -0.111 0.000 0.902 184 Q HN 0.767 nan 8.270 nan 0.000 0.421 185 E N -1.079 119.091 120.200 -0.049 0.000 2.106 185 E HA -0.148 4.213 4.350 0.019 0.000 0.192 185 E C 1.735 178.303 176.600 -0.052 0.000 0.984 185 E CA 1.008 57.389 56.400 -0.032 0.000 0.806 185 E CB -0.288 29.402 29.700 -0.016 0.000 0.750 185 E HN 0.450 nan 8.360 nan 0.000 0.458 186 A N 0.705 123.459 122.820 -0.109 0.000 1.873 186 A HA -0.189 4.142 4.320 0.019 0.000 0.215 186 A C 1.942 179.423 177.584 -0.172 0.000 1.186 186 A CA 1.595 53.462 52.037 -0.284 0.000 0.616 186 A CB -0.947 17.554 19.000 -0.832 0.000 0.823 186 A HN 0.430 nan 8.150 nan 0.000 0.442 187 H N -0.758 118.175 119.070 -0.230 0.000 2.353 187 H HA -0.080 4.487 4.556 0.018 0.000 0.300 187 H C 2.537 177.826 175.328 -0.066 0.000 1.090 187 H CA 0.968 56.953 56.048 -0.106 0.000 1.327 187 H CB -0.008 29.725 29.762 -0.048 0.000 1.383 187 H HN 0.568 nan 8.280 nan 0.000 0.508 188 A N 1.220 124.078 122.820 0.064 0.000 1.933 188 A HA -0.135 4.196 4.320 0.019 0.000 0.218 188 A C 2.413 180.010 177.584 0.022 0.000 1.175 188 A CA 1.072 53.125 52.037 0.028 0.000 0.628 188 A CB -0.639 18.364 19.000 0.006 0.000 0.814 188 A HN 0.304 nan 8.150 nan 0.000 0.444 189 L N 0.052 121.278 121.223 0.005 0.000 2.017 189 L HA -0.147 4.204 4.340 0.019 0.000 0.208 189 L C 2.254 179.155 176.870 0.053 0.000 1.073 189 L CA 1.938 56.790 54.840 0.019 0.000 0.745 189 L CB -0.386 41.663 42.059 -0.017 0.000 0.894 189 L HN 0.433 nan 8.230 nan 0.000 0.432 190 I N -0.677 119.897 120.570 0.007 0.000 2.163 190 I HA -0.330 3.851 4.170 0.019 0.000 0.243 190 I C 2.784 178.964 176.117 0.105 0.000 1.085 190 I CA 1.690 63.009 61.300 0.032 0.000 1.347 190 I CB -0.425 37.551 38.000 -0.040 0.000 1.044 190 I HN 0.296 nan 8.210 nan 0.000 0.408 191 R N 0.550 121.085 120.500 0.058 0.000 2.075 191 R HA -0.133 4.218 4.340 0.019 0.000 0.232 191 R C 2.461 178.786 176.300 0.042 0.000 1.126 191 R CA 1.744 57.870 56.100 0.044 0.000 0.963 191 R CB -0.052 30.263 30.300 0.026 0.000 0.858 191 R HN 0.246 nan 8.270 nan 0.000 0.435 192 S N -0.153 115.579 115.700 0.054 0.000 2.382 192 S HA -0.180 4.301 4.470 0.019 0.000 0.228 192 S C 1.179 175.810 174.600 0.052 0.000 1.027 192 S CA 1.246 59.467 58.200 0.034 0.000 0.991 192 S CB -0.382 62.840 63.200 0.037 0.000 0.823 192 S HN 0.543 nan 8.310 nan 0.000 0.469 193 W N 2.306 123.568 121.300 -0.063 0.000 2.335 193 W HA -0.183 4.488 4.660 0.020 0.000 0.311 193 W C 1.937 178.390 176.519 -0.110 0.000 1.213 193 W CA 1.196 58.502 57.345 -0.065 0.000 1.274 193 W CB -0.453 28.983 29.460 -0.041 0.000 1.148 193 W HN -0.003 nan 8.180 nan 0.000 0.498 194 V N 0.056 120.078 119.914 0.180 0.000 2.343 194 V HA -0.337 3.794 4.120 0.019 0.000 0.247 194 V C 2.462 178.376 176.094 -0.299 0.000 1.051 194 V CA 2.143 64.364 62.300 -0.131 0.000 1.036 194 V CB -1.420 30.320 31.823 -0.138 0.000 0.654 194 V HN 0.348 nan 8.190 nan 0.000 0.451 195 S N -0.297 115.291 115.700 -0.188 0.000 2.359 195 S HA -0.213 4.269 4.470 0.019 0.000 0.224 195 S C 2.188 176.650 174.600 -0.231 0.000 1.035 195 S CA 2.229 60.319 58.200 -0.184 0.000 1.018 195 S CB -0.265 62.868 63.200 -0.112 0.000 0.876 195 S HN 0.615 nan 8.310 nan 0.000 0.448 196 S N 0.300 115.840 115.700 -0.267 0.000 2.414 196 S HA 0.083 4.564 4.470 0.019 0.000 0.227 196 S C 1.819 176.181 174.600 -0.398 0.000 1.022 196 S CA 1.114 59.141 58.200 -0.288 0.000 0.958 196 S CB -0.151 62.890 63.200 -0.264 0.000 0.797 196 S HN 0.515 nan 8.310 nan 0.000 0.493 197 K N 0.660 120.690 120.400 -0.616 0.000 2.202 197 K HA 0.237 4.568 4.320 0.019 0.000 0.201 197 K C 1.424 177.748 176.600 -0.460 0.000 1.051 197 K CA 0.769 56.647 56.287 -0.681 0.000 0.977 197 K CB 0.059 31.761 32.500 -1.329 0.000 0.792 197 K HN 0.158 nan 8.250 nan 0.000 0.469 198 I N -1.024 119.263 120.570 -0.472 0.000 3.136 198 I HA 0.350 4.531 4.170 0.019 0.000 0.262 198 I C 0.818 176.757 176.117 -0.296 0.000 1.132 198 I CA 0.823 61.882 61.300 -0.402 0.000 1.450 198 I CB -0.302 37.291 38.000 -0.679 0.000 1.315 198 I HN 0.191 nan 8.210 nan 0.000 0.460 199 G N -0.148 108.481 108.800 -0.284 0.000 2.343 199 G HA2 0.356 4.327 3.960 0.019 0.000 0.298 199 G HA3 0.356 4.327 3.960 0.019 0.000 0.298 199 G C 0.280 175.079 174.900 -0.168 0.000 1.644 199 G CA -0.142 44.844 45.100 -0.190 0.000 0.958 199 G HN 0.196 nan 8.290 nan 0.000 0.702 200 A N 0.635 123.383 122.820 -0.121 0.000 1.933 200 A HA 0.025 4.356 4.320 0.019 0.000 0.218 200 A C 2.128 179.666 177.584 -0.076 0.000 1.175 200 A CA 2.679 54.660 52.037 -0.093 0.000 0.628 200 A CB -0.508 18.450 19.000 -0.071 0.000 0.814 200 A HN 1.015 nan 8.150 nan 0.000 0.444 201 D N 0.122 120.481 120.400 -0.069 0.000 2.097 201 D HA -0.125 4.526 4.640 0.019 0.000 0.197 201 D C 1.766 178.039 176.300 -0.046 0.000 0.984 201 D CA 1.557 55.529 54.000 -0.046 0.000 0.826 201 D CB -1.227 39.552 40.800 -0.035 0.000 0.973 201 D HN 0.206 nan 8.370 nan 0.000 0.460 202 V N 1.400 121.267 119.914 -0.078 0.000 2.287 202 V HA -0.242 3.889 4.120 0.019 0.000 0.248 202 V C 2.819 178.862 176.094 -0.085 0.000 1.053 202 V CA 2.148 64.397 62.300 -0.085 0.000 1.027 202 V CB -1.066 30.630 31.823 -0.212 0.000 0.646 202 V HN 0.416 nan 8.190 nan 0.000 0.447 203 A N 0.322 123.068 122.820 -0.123 0.000 1.933 203 A HA -0.099 4.233 4.320 0.019 0.000 0.218 203 A C 2.392 179.956 177.584 -0.033 0.000 1.175 203 A CA 1.919 53.903 52.037 -0.089 0.000 0.628 203 A CB -1.148 17.795 19.000 -0.096 0.000 0.814 203 A HN 0.555 nan 8.150 nan 0.000 0.444 204 G N -1.004 107.778 108.800 -0.029 0.000 2.443 204 G HA2 -0.120 3.851 3.960 0.019 0.000 0.219 204 G HA3 -0.120 3.851 3.960 0.019 0.000 0.219 204 G C 1.360 176.267 174.900 0.012 0.000 1.131 204 G CA 0.828 45.923 45.100 -0.009 0.000 0.775 204 G HN 0.505 nan 8.290 nan 0.000 0.547 205 E N -0.569 119.644 120.200 0.020 0.000 2.400 205 E HA 0.094 4.455 4.350 0.019 0.000 0.195 205 E C 0.572 177.213 176.600 0.069 0.000 1.012 205 E CA -0.433 55.993 56.400 0.044 0.000 0.875 205 E CB 0.131 29.859 29.700 0.047 0.000 0.859 205 E HN 0.326 nan 8.360 nan 0.000 0.498 206 L N 2.185 123.452 121.223 0.074 0.000 2.455 206 L HA 0.069 4.420 4.340 0.019 0.000 0.272 206 L C -0.170 176.760 176.870 0.100 0.000 1.174 206 L CA 0.093 55.004 54.840 0.117 0.000 0.869 206 L CB 0.395 42.529 42.059 0.126 0.000 1.130 206 L HN -0.283 nan 8.230 nan 0.000 0.474 207 R N 5.563 126.131 120.500 0.114 0.000 2.298 207 R HA 0.524 4.875 4.340 0.019 0.000 0.310 207 R C -0.831 175.522 176.300 0.089 0.000 1.068 207 R CA 0.163 56.325 56.100 0.102 0.000 0.957 207 R CB 0.408 30.780 30.300 0.121 0.000 1.003 207 R HN 0.621 nan 8.270 nan 0.000 0.454 208 I N 5.093 125.702 120.570 0.065 0.000 2.382 208 I HA 0.294 4.475 4.170 0.019 0.000 0.286 208 I C -0.513 175.639 176.117 0.059 0.000 1.002 208 I CA -0.568 60.720 61.300 -0.021 0.000 1.135 208 I CB 1.066 38.977 38.000 -0.148 0.000 1.288 208 I HN 0.273 nan 8.210 nan 0.000 0.448 209 L N 5.784 127.050 121.223 0.071 0.000 2.322 209 L HA 0.459 4.810 4.340 0.019 0.000 0.279 209 L C -0.719 176.355 176.870 0.341 0.000 1.036 209 L CA -0.944 54.001 54.840 0.175 0.000 0.807 209 L CB 1.319 43.442 42.059 0.108 0.000 1.226 209 L HN 0.461 nan 8.230 nan 0.000 0.433 210 Y N 0.958 121.473 120.300 0.359 0.000 2.334 210 Y HA 0.679 5.238 4.550 0.014 0.000 0.328 210 Y C 0.130 176.214 175.900 0.307 0.000 1.130 210 Y CA -0.559 57.805 58.100 0.440 0.000 1.163 210 Y CB 1.809 40.519 38.460 0.415 0.000 1.207 210 Y HN 0.537 nan 8.280 nan 0.000 0.471 211 G N 1.622 109.873 108.800 -0.916 0.000 2.591 211 G HA2 0.552 4.523 3.960 0.019 0.000 0.306 211 G HA3 0.552 4.523 3.960 0.019 0.000 0.306 211 G C -0.747 173.460 174.900 -1.156 0.000 1.334 211 G CA -0.680 43.959 45.100 -0.769 0.000 0.981 211 G HN 1.402 nan 8.290 nan 0.000 0.491 212 G N -0.244 108.173 108.800 -0.638 0.000 2.273 212 G HA2 0.418 4.390 3.960 0.019 0.000 0.208 212 G HA3 0.418 4.390 3.960 0.019 0.000 0.208 212 G C 0.310 175.161 174.900 -0.080 0.000 1.779 212 G CA 0.253 45.128 45.100 -0.375 0.000 1.173 212 G HN 1.766 nan 8.290 nan 0.000 0.616 213 S N -1.909 113.766 115.700 -0.040 0.000 3.586 213 S HA -0.222 4.260 4.470 0.019 0.000 0.309 213 S C 1.036 175.666 174.600 0.050 0.000 1.195 213 S CA 0.685 58.900 58.200 0.025 0.000 0.895 213 S CB -1.453 61.773 63.200 0.045 0.000 0.983 213 S HN 1.787 nan 8.310 nan 0.000 0.563 214 V N 2.717 122.656 119.914 0.042 0.000 2.599 214 V HA 0.310 4.441 4.120 0.019 0.000 0.300 214 V C 0.593 176.651 176.094 -0.060 0.000 1.034 214 V CA 0.610 62.882 62.300 -0.046 0.000 1.115 214 V CB 0.393 32.123 31.823 -0.155 0.000 0.934 214 V HN 0.782 nan 8.190 nan 0.000 0.485 215 N N 3.064 121.708 118.700 -0.093 0.000 2.902 215 N HA 0.467 5.218 4.740 0.019 0.000 0.268 215 N C 0.796 176.256 175.510 -0.083 0.000 1.450 215 N CA -0.214 52.808 53.050 -0.048 0.000 0.819 215 N CB 1.140 39.624 38.487 -0.004 0.000 1.540 215 N HN 0.380 nan 8.380 nan 0.000 0.545 216 G N -0.357 108.420 108.800 -0.037 0.000 2.432 216 G HA2 -0.221 3.750 3.960 0.019 0.000 0.219 216 G HA3 -0.221 3.750 3.960 0.019 0.000 0.219 216 G C 0.899 175.772 174.900 -0.046 0.000 1.135 216 G CA 0.673 45.746 45.100 -0.045 0.000 0.767 216 G HN 0.588 nan 8.290 nan 0.000 0.550 217 K N 0.698 121.079 120.400 -0.031 0.000 2.116 217 K HA -0.046 4.286 4.320 0.019 0.000 0.203 217 K C 2.015 178.598 176.600 -0.029 0.000 1.052 217 K CA 1.260 57.535 56.287 -0.021 0.000 0.952 217 K CB -0.037 32.459 32.500 -0.007 0.000 0.729 217 K HN 0.459 nan 8.250 nan 0.000 0.446 218 N N 0.249 118.920 118.700 -0.047 0.000 2.299 218 N HA 0.052 4.803 4.740 0.019 0.000 0.187 218 N C 1.326 176.792 175.510 -0.074 0.000 1.099 218 N CA 0.570 53.594 53.050 -0.043 0.000 0.867 218 N CB 0.135 38.606 38.487 -0.027 0.000 0.974 218 N HN -0.000 nan 8.380 nan 0.000 0.477 219 A N 1.173 123.907 122.820 -0.144 0.000 1.898 219 A HA -0.069 4.262 4.320 0.019 0.000 0.216 219 A C 2.314 179.931 177.584 0.055 0.000 1.181 219 A CA 1.399 53.283 52.037 -0.255 0.000 0.620 219 A CB -0.562 18.210 19.000 -0.380 0.000 0.819 219 A HN 0.269 nan 8.150 nan 0.000 0.442 220 R N -0.164 120.371 120.500 0.057 0.000 2.081 220 R HA -0.065 4.286 4.340 0.019 0.000 0.235 220 R C 1.977 178.363 176.300 0.144 0.000 1.131 220 R CA 2.408 58.585 56.100 0.128 0.000 0.960 220 R CB -1.363 28.970 30.300 0.055 0.000 0.856 220 R HN 0.418 nan 8.270 nan 0.000 0.436 221 T N 0.805 115.406 114.554 0.077 0.000 2.915 221 T HA -0.027 4.334 4.350 0.019 0.000 0.269 221 T C 1.597 176.331 174.700 0.057 0.000 1.071 221 T CA 1.269 63.399 62.100 0.051 0.000 1.132 221 T CB -0.079 68.800 68.868 0.019 0.000 0.878 221 T HN 0.136 nan 8.240 nan 0.000 0.479 222 L N -0.746 120.544 121.223 0.113 0.000 2.095 222 L HA 0.043 4.395 4.340 0.019 0.000 0.204 222 L C 2.269 179.246 176.870 0.178 0.000 1.080 222 L CA 1.083 56.001 54.840 0.130 0.000 0.759 222 L CB -0.473 41.728 42.059 0.237 0.000 0.914 222 L HN 0.199 nan 8.230 nan 0.000 0.439 223 Y N 1.585 122.037 120.300 0.254 0.000 2.274 223 Y HA -0.292 4.268 4.550 0.017 0.000 0.290 223 Y C 2.673 178.579 175.900 0.010 0.000 1.145 223 Y CA 1.727 59.895 58.100 0.112 0.000 1.203 223 Y CB -0.178 38.384 38.460 0.169 0.000 0.984 223 Y HN 0.346 nan 8.280 nan 0.000 0.533 224 Q N -0.160 119.658 119.800 0.030 0.000 2.515 224 Q HA -0.055 4.296 4.340 0.019 0.000 0.212 224 Q C 0.070 175.991 176.000 -0.133 0.000 0.970 224 Q CA 0.225 55.998 55.803 -0.050 0.000 0.941 224 Q CB -0.196 28.561 28.738 0.031 0.000 0.998 224 Q HN 0.362 nan 8.270 nan 0.000 0.518 225 Q N 1.516 121.219 119.800 -0.163 0.000 2.392 225 Q HA 0.031 4.382 4.340 0.019 0.000 0.262 225 Q C 0.709 176.585 176.000 -0.207 0.000 1.003 225 Q CA 0.158 55.862 55.803 -0.166 0.000 0.888 225 Q CB 0.934 29.565 28.738 -0.178 0.000 1.260 225 Q HN 0.341 nan 8.270 nan 0.000 0.435 226 R N 1.702 122.117 120.500 -0.141 0.000 2.091 226 R HA -0.160 4.191 4.340 0.019 0.000 0.238 226 R C 0.086 176.313 176.300 -0.123 0.000 1.136 226 R CA 1.732 57.760 56.100 -0.119 0.000 0.959 226 R CB 0.341 30.597 30.300 -0.073 0.000 0.856 226 R HN 0.570 nan 8.270 nan 0.000 0.437 227 D N 0.118 120.454 120.400 -0.106 0.000 2.424 227 D HA 0.097 4.748 4.640 0.019 0.000 0.220 227 D C -0.708 175.606 176.300 0.024 0.000 1.150 227 D CA 0.032 54.016 54.000 -0.027 0.000 0.831 227 D CB 1.024 41.847 40.800 0.038 0.000 0.981 227 D HN -0.012 nan 8.370 nan 0.000 0.500 228 V N 1.548 121.361 119.914 -0.169 0.000 2.406 228 V HA 0.164 4.295 4.120 0.019 0.000 0.272 228 V C 0.631 176.554 176.094 -0.286 0.000 1.043 228 V CA -0.304 61.873 62.300 -0.205 0.000 0.915 228 V CB 1.253 32.846 31.823 -0.382 0.000 0.988 228 V HN 0.028 nan 8.190 nan 0.000 0.466 229 N N 3.357 122.020 118.700 -0.061 0.000 2.234 229 N HA 0.524 5.275 4.740 0.019 0.000 0.227 229 N C 0.444 176.016 175.510 0.103 0.000 1.151 229 N CA 0.342 53.409 53.050 0.027 0.000 0.865 229 N CB 1.119 39.648 38.487 0.069 0.000 1.066 229 N HN 0.942 nan 8.380 nan 0.000 0.515 230 G N 0.227 108.949 108.800 -0.129 0.000 2.293 230 G HA2 0.072 4.043 3.960 0.019 0.000 0.282 230 G HA3 0.072 4.043 3.960 0.019 0.000 0.282 230 G C -1.945 172.532 174.900 -0.706 0.000 1.299 230 G CA -1.023 43.826 45.100 -0.417 0.000 1.018 230 G HN 0.027 nan 8.290 nan 0.000 0.478 231 F N -0.863 119.191 119.950 0.172 0.000 2.601 231 F HA 0.708 5.250 4.527 0.026 0.000 0.309 231 F C -0.256 175.606 175.800 0.104 0.000 1.089 231 F CA -0.788 57.306 58.000 0.156 0.000 0.940 231 F CB 2.185 41.270 39.000 0.143 0.000 1.273 231 F HN 0.505 nan 8.300 nan 0.000 0.450 232 L N 3.712 125.088 121.223 0.254 0.000 2.276 232 L HA 0.765 5.116 4.340 0.019 0.000 0.286 232 L C -1.256 175.695 176.870 0.135 0.000 1.024 232 L CA -0.422 54.505 54.840 0.145 0.000 0.826 232 L CB 0.864 42.959 42.059 0.059 0.000 1.211 232 L HN 0.381 nan 8.230 nan 0.000 0.422 233 V N 6.017 126.034 119.914 0.171 0.000 2.384 233 V HA 0.638 4.769 4.120 0.019 0.000 0.287 233 V C 0.753 176.913 176.094 0.111 0.000 1.020 233 V CA 0.071 62.471 62.300 0.166 0.000 0.850 233 V CB 0.796 32.812 31.823 0.321 0.000 0.987 233 V HN 0.871 nan 8.190 nan 0.000 0.436 234 G N 3.306 112.158 108.800 0.086 0.000 2.568 234 G HA2 0.246 4.217 3.960 0.019 0.000 0.212 234 G HA3 0.246 4.217 3.960 0.019 0.000 0.212 234 G C 1.413 176.370 174.900 0.095 0.000 1.821 234 G CA 0.672 45.819 45.100 0.079 0.000 0.904 234 G HN 0.867 nan 8.290 nan 0.000 0.566 235 G N 0.887 109.729 108.800 0.072 0.000 2.440 235 G HA2 0.045 4.017 3.960 0.019 0.000 0.218 235 G HA3 0.045 4.017 3.960 0.019 0.000 0.218 235 G C 1.927 176.879 174.900 0.087 0.000 1.154 235 G CA 1.729 46.867 45.100 0.065 0.000 0.767 235 G HN 0.788 nan 8.290 nan 0.000 0.552 236 A N 0.954 123.841 122.820 0.111 0.000 2.168 236 A HA 0.135 4.466 4.320 0.019 0.000 0.215 236 A C 2.535 180.266 177.584 0.245 0.000 1.152 236 A CA 1.895 54.023 52.037 0.152 0.000 0.716 236 A CB -0.424 18.659 19.000 0.137 0.000 0.794 236 A HN 0.707 nan 8.150 nan 0.000 0.465 237 S N -0.683 115.149 115.700 0.221 0.000 2.561 237 S HA 0.125 4.606 4.470 0.019 0.000 0.225 237 S C 1.171 175.950 174.600 0.297 0.000 0.977 237 S CA 0.500 58.793 58.200 0.156 0.000 0.926 237 S CB -0.424 62.732 63.200 -0.073 0.000 0.769 237 S HN 0.434 nan 8.310 nan 0.000 0.533 238 L N 0.297 121.608 121.223 0.146 0.000 2.653 238 L HA 0.387 4.738 4.340 0.019 0.000 0.231 238 L C 0.308 177.162 176.870 -0.026 0.000 1.153 238 L CA 0.056 54.850 54.840 -0.077 0.000 0.933 238 L CB -0.050 41.909 42.059 -0.167 0.000 1.175 238 L HN 0.153 nan 8.230 nan 0.000 0.473 239 K N -0.801 119.676 120.400 0.128 0.000 2.395 239 K HA 0.369 4.700 4.320 0.019 0.000 0.247 239 K C -1.905 174.838 176.600 0.238 0.000 0.973 239 K CA -1.847 54.512 56.287 0.120 0.000 0.828 239 K CB 1.817 34.382 32.500 0.109 0.000 1.272 239 K HN -0.412 nan 8.250 nan 0.000 0.439 240 P HA -0.254 nan 4.420 nan 0.000 0.217 240 P C 0.644 178.095 177.300 0.252 0.000 1.148 240 P CA 1.297 64.529 63.100 0.220 0.000 0.828 240 P CB 0.118 31.888 31.700 0.117 0.000 0.783 241 E N -1.379 118.935 120.200 0.190 0.000 2.472 241 E HA -0.178 4.183 4.350 0.019 0.000 0.200 241 E C 1.570 178.270 176.600 0.167 0.000 1.046 241 E CA 0.145 56.630 56.400 0.141 0.000 0.871 241 E CB -1.104 28.649 29.700 0.090 0.000 0.806 241 E HN 0.159 nan 8.360 nan 0.000 0.533 242 F N 2.805 122.834 119.950 0.132 0.000 2.154 242 F HA -0.243 4.292 4.527 0.015 0.000 0.301 242 F C 2.198 177.990 175.800 -0.013 0.000 1.087 242 F CA 1.800 59.841 58.000 0.069 0.000 1.274 242 F CB -0.284 38.796 39.000 0.133 0.000 1.009 242 F HN 0.059 nan 8.300 nan 0.000 0.485 243 V N -2.090 117.854 119.914 0.050 0.000 2.490 243 V HA -0.229 3.902 4.120 0.019 0.000 0.250 243 V C 1.930 177.949 176.094 -0.125 0.000 1.061 243 V CA 2.279 64.534 62.300 -0.077 0.000 1.064 243 V CB -0.870 31.006 31.823 0.088 0.000 0.670 243 V HN 0.229 nan 8.190 nan 0.000 0.461 244 D N 0.665 121.021 120.400 -0.072 0.000 2.178 244 D HA -0.018 4.633 4.640 0.019 0.000 0.202 244 D C 2.140 178.356 176.300 -0.140 0.000 0.974 244 D CA 1.774 55.729 54.000 -0.076 0.000 0.841 244 D CB -0.052 40.728 40.800 -0.033 0.000 0.953 244 D HN 0.545 nan 8.370 nan 0.000 0.478 245 I N 0.833 121.271 120.570 -0.221 0.000 2.252 245 I HA -0.217 3.964 4.170 0.019 0.000 0.245 245 I C 2.425 178.373 176.117 -0.281 0.000 1.102 245 I CA 0.666 61.803 61.300 -0.273 0.000 1.385 245 I CB -0.163 37.638 38.000 -0.333 0.000 1.064 245 I HN -0.075 nan 8.210 nan 0.000 0.414 246 I N 0.881 121.175 120.570 -0.459 0.000 2.163 246 I HA -0.332 3.850 4.170 0.019 0.000 0.243 246 I C 2.458 178.490 176.117 -0.141 0.000 1.085 246 I CA 1.672 62.750 61.300 -0.371 0.000 1.347 246 I CB -0.439 37.282 38.000 -0.465 0.000 1.044 246 I HN 0.167 nan 8.210 nan 0.000 0.408 247 K N 0.786 121.121 120.400 -0.108 0.000 2.209 247 K HA -0.090 4.242 4.320 0.019 0.000 0.204 247 K C 2.070 178.596 176.600 -0.124 0.000 1.048 247 K CA 1.256 57.518 56.287 -0.043 0.000 0.940 247 K CB -0.225 32.251 32.500 -0.040 0.000 0.729 247 K HN 0.328 nan 8.250 nan 0.000 0.451 248 A N 1.310 124.055 122.820 -0.125 0.000 2.216 248 A HA -0.089 4.242 4.320 0.019 0.000 0.214 248 A C 1.860 179.257 177.584 -0.312 0.000 1.160 248 A CA 1.561 53.529 52.037 -0.115 0.000 0.725 248 A CB -0.655 18.338 19.000 -0.010 0.000 0.784 248 A HN 0.411 nan 8.150 nan 0.000 0.472 249 T N -1.251 113.011 114.554 -0.486 0.000 3.188 249 T HA 0.195 4.556 4.350 0.019 0.000 0.250 249 T C 0.763 174.960 174.700 -0.839 0.000 1.077 249 T CA -0.002 61.435 62.100 -1.105 0.000 0.967 249 T CB -0.528 67.951 68.868 -0.648 0.000 1.006 249 T HN 0.732 nan 8.240 nan 0.000 0.552 250 Q N 0.000 119.314 119.800 -0.811 0.000 2.315 250 Q HA 0.000 4.351 4.340 0.019 0.000 0.214 250 Q CA 0.000 55.273 55.803 -0.884 0.000 1.022 250 Q CB 0.000 28.332 28.738 -0.676 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481