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 2yvk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHSFAVPRS VEWKETAITI LNQQKLPDET EYLELTTKED VFDAIVTLKV DATA SEQUENCE RGAPAIGITA AFGLALAAKD IETDNVTEFR RRLEDIKQYL NSSRPTAINL DATA SEQUENCE SWALERLSHS VENAISVNEA KTNLVHEAIQ IQVEDEETCR LIGQNALQLF DATA SEQUENCE KKGDRIMTIC NAGSIATSRY GTALAPFYLA KQKDLGLHIY ACETRPVLQG DATA SEQUENCE SRLTAWELMQ GGIDVTLITD SMAAHTMKEK QISAVIVGAD RIAKNGDTAN DATA SEQUENCE KIGTYGLAIL ANAFDIPFFV AAPLSTFDTK VKCGADIPIE ERDPEEVRQI DATA SEQUENCE SGVRTAPSNV PVFNPAFDIT PHDLISGIIT EKGIMTGNYE EEIEQLFKG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.245 176.300 -0.092 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 2 T N -2.203 112.258 114.554 -0.154 0.000 3.160 2 T HA 0.099 4.333 4.350 -0.194 0.000 0.257 2 T C 0.882 175.667 174.700 0.140 0.000 1.147 2 T CA 0.837 62.921 62.100 -0.028 0.000 1.064 2 T CB -0.525 68.303 68.868 -0.065 0.000 0.949 2 T HN 0.457 nan 8.240 nan 0.000 0.526 3 H N 0.059 119.137 119.070 0.013 0.000 2.652 3 H HA 0.444 4.884 4.556 -0.194 0.000 0.274 3 H C 2.083 177.134 175.328 -0.462 0.000 1.021 3 H CA -0.485 55.416 56.048 -0.246 0.000 1.187 3 H CB 0.167 29.810 29.762 -0.197 0.000 1.505 3 H HN 0.334 nan 8.280 nan 0.000 0.530 4 S N 1.308 116.944 115.700 -0.107 0.000 2.420 4 S HA -0.179 4.175 4.470 -0.194 0.000 0.237 4 S C 1.828 176.310 174.600 -0.196 0.000 1.023 4 S CA 1.467 59.595 58.200 -0.120 0.000 0.991 4 S CB -0.557 62.616 63.200 -0.045 0.000 0.792 4 S HN 0.610 nan 8.310 nan 0.000 0.488 5 F N 1.438 121.267 119.950 -0.201 0.000 2.365 5 F HA 0.247 4.656 4.527 -0.197 0.000 0.300 5 F C 1.865 177.434 175.800 -0.384 0.000 1.090 5 F CA 0.473 58.260 58.000 -0.355 0.000 1.408 5 F CB -0.625 37.835 39.000 -0.900 0.000 1.060 5 F HN 0.122 nan 8.300 nan 0.000 0.534 6 A N 0.600 122.710 122.820 -1.184 0.000 2.278 6 A HA 0.466 4.670 4.320 -0.194 0.000 0.212 6 A C 0.306 177.519 177.584 -0.618 0.000 1.213 6 A CA 0.059 51.537 52.037 -0.932 0.000 0.840 6 A CB -0.763 17.785 19.000 -0.753 0.000 0.866 6 A HN 0.160 nan 8.150 nan 0.000 0.489 7 V N 1.798 121.454 119.914 -0.430 0.000 2.680 7 V HA 0.343 4.346 4.120 -0.194 0.000 0.309 7 V C -2.489 173.503 176.094 -0.170 0.000 1.052 7 V CA -2.091 60.060 62.300 -0.249 0.000 0.908 7 V CB 2.136 33.863 31.823 -0.160 0.000 1.001 7 V HN 0.233 nan 8.190 nan 0.000 0.431 8 P HA 0.268 nan 4.420 nan 0.000 0.271 8 P C -0.379 176.942 177.300 0.034 0.000 1.233 8 P CA 0.112 63.196 63.100 -0.027 0.000 0.764 8 P CB 1.156 32.858 31.700 0.004 0.000 0.825 9 R N 1.651 122.212 120.500 0.102 0.000 2.444 9 R HA 0.017 4.240 4.340 -0.194 0.000 0.201 9 R C 2.448 178.910 176.300 0.269 0.000 0.861 9 R CA 0.772 57.003 56.100 0.219 0.000 1.034 9 R CB -0.337 30.119 30.300 0.261 0.000 1.347 9 R HN 0.529 nan 8.270 nan 0.000 0.659 10 S N 0.397 116.213 115.700 0.192 0.000 2.359 10 S HA -0.058 4.296 4.470 -0.194 0.000 0.224 10 S C 0.941 175.655 174.600 0.191 0.000 1.035 10 S CA 0.900 59.205 58.200 0.175 0.000 1.018 10 S CB -0.069 63.219 63.200 0.147 0.000 0.876 10 S HN 0.085 nan 8.310 nan 0.000 0.448 11 V N 0.765 120.799 119.914 0.200 0.000 2.817 11 V HA 0.571 4.575 4.120 -0.194 0.000 0.303 11 V C -2.163 174.060 176.094 0.215 0.000 1.151 11 V CA -0.751 61.687 62.300 0.230 0.000 0.929 11 V CB 2.164 34.172 31.823 0.307 0.000 1.030 11 V HN 0.518 nan 8.190 nan 0.000 0.427 12 E N 6.152 126.423 120.200 0.118 0.000 2.275 12 E HA 0.264 4.497 4.350 -0.194 0.000 0.270 12 E C -1.525 174.987 176.600 -0.147 0.000 0.882 12 E CA -0.548 55.860 56.400 0.013 0.000 0.758 12 E CB 2.215 31.903 29.700 -0.020 0.000 1.195 12 E HN 0.780 nan 8.360 nan 0.000 0.419 13 W N 4.108 125.074 121.300 -0.557 0.000 2.311 13 W HA 0.199 4.744 4.660 -0.191 0.000 0.310 13 W C -0.251 176.075 176.519 -0.322 0.000 1.274 13 W CA -0.053 56.864 57.345 -0.714 0.000 1.215 13 W CB 0.995 29.816 29.460 -1.065 0.000 1.227 13 W HN 0.508 nan 8.180 nan 0.000 0.523 14 K N 3.528 123.411 120.400 -0.863 0.000 2.438 14 K HA 0.006 4.210 4.320 -0.194 0.000 0.205 14 K C 0.655 176.798 176.600 -0.761 0.000 1.033 14 K CA 0.297 56.217 56.287 -0.611 0.000 1.089 14 K CB 0.342 32.605 32.500 -0.395 0.000 0.857 14 K HN 0.611 nan 8.250 nan 0.000 0.522 15 E N -1.546 117.763 120.200 -1.486 0.000 4.625 15 E HA -0.297 3.936 4.350 -0.194 0.000 0.165 15 E C 0.939 177.149 176.600 -0.649 0.000 1.173 15 E CA 2.566 58.456 56.400 -0.849 0.000 2.452 15 E CB -1.542 28.022 29.700 -0.226 0.000 1.745 15 E HN 0.364 nan 8.360 nan 0.000 0.486 16 T N -2.497 111.766 114.554 -0.484 0.000 3.023 16 T HA 0.757 4.990 4.350 -0.194 0.000 0.253 16 T C 0.392 174.912 174.700 -0.300 0.000 1.038 16 T CA 0.390 62.315 62.100 -0.291 0.000 0.962 16 T CB 0.882 69.650 68.868 -0.166 0.000 1.018 16 T HN 0.687 nan 8.240 nan 0.000 0.521 17 A N 0.690 123.253 122.820 -0.428 0.000 2.594 17 A HA 0.792 4.995 4.320 -0.194 0.000 0.291 17 A C -1.534 175.823 177.584 -0.377 0.000 1.105 17 A CA -1.022 50.834 52.037 -0.302 0.000 0.694 17 A CB 1.207 20.091 19.000 -0.192 0.000 1.291 17 A HN 0.395 nan 8.150 nan 0.000 0.410 18 I N 1.608 122.071 120.570 -0.179 0.000 2.420 18 I HA 0.290 4.343 4.170 -0.194 0.000 0.282 18 I C -0.322 175.785 176.117 -0.018 0.000 1.019 18 I CA -0.198 61.047 61.300 -0.091 0.000 1.130 18 I CB 1.966 40.019 38.000 0.088 0.000 1.262 18 I HN 0.554 nan 8.210 nan 0.000 0.454 19 T N 7.579 122.114 114.554 -0.031 0.000 2.780 19 T HA 0.583 4.817 4.350 -0.194 0.000 0.294 19 T C -0.079 174.695 174.700 0.125 0.000 0.949 19 T CA -0.167 61.955 62.100 0.035 0.000 1.074 19 T CB 0.523 69.379 68.868 -0.019 0.000 0.910 19 T HN 0.473 nan 8.240 nan 0.000 0.501 20 I N 1.131 121.805 120.570 0.174 0.000 2.608 20 I HA 0.672 4.726 4.170 -0.194 0.000 0.295 20 I C -0.633 175.607 176.117 0.206 0.000 1.049 20 I CA -1.638 59.777 61.300 0.192 0.000 1.063 20 I CB 1.469 39.547 38.000 0.129 0.000 1.248 20 I HN 0.343 nan 8.210 nan 0.000 0.424 21 L N 4.625 125.945 121.223 0.162 0.000 2.416 21 L HA 0.326 4.550 4.340 -0.194 0.000 0.272 21 L C 0.054 176.831 176.870 -0.155 0.000 1.161 21 L CA 0.543 55.276 54.840 -0.179 0.000 0.845 21 L CB 0.360 42.340 42.059 -0.132 0.000 1.119 21 L HN 0.730 nan 8.230 nan 0.000 0.464 22 N N 3.593 122.146 118.700 -0.244 0.000 2.439 22 N HA 0.109 4.732 4.740 -0.194 0.000 0.243 22 N C 0.372 175.769 175.510 -0.189 0.000 1.088 22 N CA 0.162 53.117 53.050 -0.158 0.000 0.940 22 N CB 0.704 39.106 38.487 -0.141 0.000 1.180 22 N HN 0.748 nan 8.380 nan 0.000 0.505 23 Q N 1.544 121.261 119.800 -0.139 0.000 2.436 23 Q HA -0.150 4.074 4.340 -0.194 0.000 0.209 23 Q C 1.245 177.155 176.000 -0.151 0.000 0.965 23 Q CA 0.766 56.475 55.803 -0.157 0.000 0.910 23 Q CB 0.214 28.898 28.738 -0.089 0.000 0.980 23 Q HN 0.753 nan 8.270 nan 0.000 0.491 24 Q N 0.234 119.963 119.800 -0.117 0.000 2.435 24 Q HA -0.021 4.202 4.340 -0.194 0.000 0.207 24 Q C 1.135 177.063 176.000 -0.120 0.000 0.956 24 Q CA 0.692 56.434 55.803 -0.100 0.000 0.917 24 Q CB 0.061 28.759 28.738 -0.068 0.000 0.997 24 Q HN 0.115 nan 8.270 nan 0.000 0.497 25 K N 0.456 120.763 120.400 -0.154 0.000 2.374 25 K HA 0.251 4.454 4.320 -0.194 0.000 0.196 25 K C -0.007 176.462 176.600 -0.218 0.000 1.023 25 K CA -0.119 56.074 56.287 -0.157 0.000 1.103 25 K CB 0.418 32.832 32.500 -0.143 0.000 0.848 25 K HN 0.191 nan 8.250 nan 0.000 0.528 26 L N 1.790 122.835 121.223 -0.297 0.000 2.421 26 L HA 0.163 4.386 4.340 -0.194 0.000 0.263 26 L C -1.236 175.465 176.870 -0.282 0.000 1.122 26 L CA -1.650 52.925 54.840 -0.442 0.000 0.804 26 L CB 0.715 42.347 42.059 -0.710 0.000 1.150 26 L HN -0.103 nan 8.230 nan 0.000 0.457 27 P HA -0.035 nan 4.420 nan 0.000 0.227 27 P C 0.350 177.540 177.300 -0.184 0.000 1.161 27 P CA 0.585 63.493 63.100 -0.319 0.000 0.788 27 P CB 0.433 32.101 31.700 -0.053 0.000 0.822 28 D N 0.737 121.067 120.400 -0.116 0.000 2.156 28 D HA -0.141 4.383 4.640 -0.194 0.000 0.190 28 D C 0.730 176.994 176.300 -0.060 0.000 0.998 28 D CA 1.459 55.423 54.000 -0.060 0.000 0.842 28 D CB -0.261 40.507 40.800 -0.053 0.000 0.974 28 D HN 0.365 nan 8.370 nan 0.000 0.447 29 E N -1.054 119.084 120.200 -0.103 0.000 2.244 29 E HA 0.478 4.712 4.350 -0.194 0.000 0.266 29 E C -0.951 175.556 176.600 -0.155 0.000 0.914 29 E CA -0.479 55.870 56.400 -0.086 0.000 0.794 29 E CB 2.096 31.756 29.700 -0.066 0.000 1.210 29 E HN -0.154 nan 8.360 nan 0.000 0.414 30 T N 1.998 116.489 114.554 -0.105 0.000 2.874 30 T HA 0.201 4.434 4.350 -0.194 0.000 0.321 30 T C -0.593 173.992 174.700 -0.191 0.000 1.075 30 T CA -0.455 61.542 62.100 -0.171 0.000 0.966 30 T CB 0.309 69.176 68.868 -0.001 0.000 1.001 30 T HN 0.445 nan 8.240 nan 0.000 0.476 31 E N 3.058 123.078 120.200 -0.301 0.000 2.244 31 E HA 0.489 4.722 4.350 -0.194 0.000 0.266 31 E C -1.488 174.859 176.600 -0.421 0.000 0.914 31 E CA -0.805 55.458 56.400 -0.228 0.000 0.794 31 E CB 1.359 30.989 29.700 -0.117 0.000 1.210 31 E HN 0.439 nan 8.360 nan 0.000 0.414 32 Y N 1.948 122.246 120.300 -0.004 0.000 2.393 32 Y HA 0.357 4.789 4.550 -0.196 0.000 0.341 32 Y C -0.254 175.645 175.900 -0.003 0.000 0.988 32 Y CA -0.908 57.192 58.100 0.000 0.000 1.078 32 Y CB 1.435 39.898 38.460 0.004 0.000 1.203 32 Y HN 0.360 nan 8.280 nan 0.000 0.453 33 L N 2.554 123.862 121.223 0.143 0.000 2.332 33 L HA 0.509 4.732 4.340 -0.194 0.000 0.269 33 L C -0.272 176.645 176.870 0.078 0.000 1.016 33 L CA -1.048 53.841 54.840 0.083 0.000 0.809 33 L CB 1.596 43.686 42.059 0.052 0.000 1.280 33 L HN 0.608 nan 8.230 nan 0.000 0.447 34 E N 2.112 122.338 120.200 0.045 0.000 2.255 34 E HA 0.331 4.565 4.350 -0.194 0.000 0.245 34 E C -1.163 175.450 176.600 0.021 0.000 0.909 34 E CA -0.849 55.562 56.400 0.018 0.000 0.747 34 E CB 1.886 31.585 29.700 -0.002 0.000 1.215 34 E HN 0.183 nan 8.360 nan 0.000 0.424 35 L N 1.870 123.111 121.223 0.031 0.000 2.319 35 L HA 0.208 4.432 4.340 -0.194 0.000 0.280 35 L C 1.340 178.227 176.870 0.029 0.000 1.099 35 L CA 0.426 55.296 54.840 0.050 0.000 0.828 35 L CB 0.910 43.019 42.059 0.083 0.000 1.150 35 L HN 0.387 nan 8.230 nan 0.000 0.442 36 T N -0.651 113.924 114.554 0.036 0.000 2.964 36 T HA 0.115 4.349 4.350 -0.194 0.000 0.249 36 T C 0.586 175.316 174.700 0.051 0.000 1.000 36 T CA 0.627 62.739 62.100 0.021 0.000 0.992 36 T CB 0.461 69.334 68.868 0.008 0.000 1.087 36 T HN 0.739 nan 8.240 nan 0.000 0.489 37 T N 0.061 114.661 114.554 0.075 0.000 2.930 37 T HA 0.507 4.740 4.350 -0.194 0.000 0.290 37 T C 0.697 175.486 174.700 0.148 0.000 1.052 37 T CA -0.914 61.243 62.100 0.095 0.000 1.017 37 T CB 2.092 71.004 68.868 0.073 0.000 1.137 37 T HN -0.037 nan 8.240 nan 0.000 0.511 38 K N 0.468 120.979 120.400 0.185 0.000 2.283 38 K HA 0.035 4.239 4.320 -0.194 0.000 0.202 38 K C 1.471 178.305 176.600 0.389 0.000 1.048 38 K CA 1.128 57.588 56.287 0.289 0.000 0.948 38 K CB -0.463 32.251 32.500 0.356 0.000 0.742 38 K HN 0.617 nan 8.250 nan 0.000 0.458 39 E N 1.280 121.658 120.200 0.297 0.000 2.106 39 E HA -0.137 4.096 4.350 -0.194 0.000 0.192 39 E C 1.373 178.129 176.600 0.260 0.000 0.984 39 E CA 1.346 57.923 56.400 0.295 0.000 0.806 39 E CB -0.260 29.519 29.700 0.133 0.000 0.750 39 E HN 0.337 nan 8.360 nan 0.000 0.458 40 D N -0.384 120.128 120.400 0.187 0.000 2.097 40 D HA -0.112 4.412 4.640 -0.194 0.000 0.195 40 D C 1.983 178.380 176.300 0.161 0.000 0.989 40 D CA 0.936 55.025 54.000 0.149 0.000 0.827 40 D CB -0.289 40.577 40.800 0.108 0.000 0.966 40 D HN 0.022 nan 8.370 nan 0.000 0.456 41 V N 0.867 120.887 119.914 0.176 0.000 2.295 41 V HA -0.240 3.763 4.120 -0.194 0.000 0.246 41 V C 2.211 178.381 176.094 0.126 0.000 1.049 41 V CA 1.420 63.809 62.300 0.149 0.000 1.024 41 V CB -0.680 31.241 31.823 0.164 0.000 0.648 41 V HN 0.115 nan 8.190 nan 0.000 0.447 42 F N 1.641 121.591 119.950 -0.000 0.000 2.126 42 F HA -0.267 4.145 4.527 -0.192 0.000 0.299 42 F C 2.239 178.022 175.800 -0.028 0.000 1.096 42 F CA 2.334 60.272 58.000 -0.103 0.000 1.255 42 F CB -0.259 38.608 39.000 -0.222 0.000 0.997 42 F HN 0.314 nan 8.300 nan 0.000 0.479 43 D N -0.025 120.557 120.400 0.302 0.000 2.144 43 D HA -0.158 4.365 4.640 -0.194 0.000 0.200 43 D C 2.172 178.508 176.300 0.060 0.000 0.978 43 D CA 1.293 55.411 54.000 0.197 0.000 0.833 43 D CB -0.223 40.690 40.800 0.187 0.000 0.961 43 D HN 0.305 nan 8.370 nan 0.000 0.470 44 A N 0.053 122.905 122.820 0.052 0.000 1.898 44 A HA -0.068 4.135 4.320 -0.194 0.000 0.216 44 A C 2.320 179.894 177.584 -0.017 0.000 1.181 44 A CA 1.090 53.142 52.037 0.025 0.000 0.620 44 A CB -0.705 18.324 19.000 0.048 0.000 0.819 44 A HN 0.374 nan 8.150 nan 0.000 0.442 45 I N -0.601 119.932 120.570 -0.062 0.000 2.133 45 I HA -0.193 3.860 4.170 -0.194 0.000 0.238 45 I C 2.347 178.381 176.117 -0.138 0.000 1.074 45 I CA 1.176 62.413 61.300 -0.105 0.000 1.342 45 I CB -0.544 37.351 38.000 -0.175 0.000 1.053 45 I HN 0.127 nan 8.210 nan 0.000 0.404 46 V N 0.896 120.667 119.914 -0.238 0.000 2.332 46 V HA -0.272 3.731 4.120 -0.194 0.000 0.248 46 V C 2.311 178.358 176.094 -0.079 0.000 1.055 46 V CA 2.515 64.693 62.300 -0.203 0.000 1.038 46 V CB -1.173 30.484 31.823 -0.276 0.000 0.651 46 V HN 0.675 nan 8.190 nan 0.000 0.450 47 T N -3.293 111.235 114.554 -0.044 0.000 3.163 47 T HA 0.210 4.443 4.350 -0.194 0.000 0.252 47 T C 0.714 175.399 174.700 -0.024 0.000 1.056 47 T CA -0.290 61.799 62.100 -0.018 0.000 0.947 47 T CB 0.251 69.121 68.868 0.004 0.000 1.016 47 T HN 0.115 nan 8.240 nan 0.000 0.554 48 L N -0.236 120.970 121.223 -0.029 0.000 4.232 48 L HA -0.197 4.027 4.340 -0.194 0.000 0.415 48 L C 1.369 178.226 176.870 -0.022 0.000 1.168 48 L CA 0.512 55.338 54.840 -0.023 0.000 0.966 48 L CB -2.438 39.605 42.059 -0.028 0.000 2.052 48 L HN 0.433 nan 8.230 nan 0.000 0.887 49 K N -1.053 119.337 120.400 -0.017 0.000 2.211 49 K HA 0.102 4.306 4.320 -0.194 0.000 0.203 49 K C 0.870 177.463 176.600 -0.011 0.000 1.050 49 K CA 1.190 57.465 56.287 -0.019 0.000 0.945 49 K CB 0.497 32.994 32.500 -0.005 0.000 0.732 49 K HN 0.185 nan 8.250 nan 0.000 0.451 50 V N 1.740 121.657 119.914 0.006 0.000 2.577 50 V HA 0.374 4.378 4.120 -0.194 0.000 0.303 50 V C -1.567 174.542 176.094 0.025 0.000 1.042 50 V CA -0.803 61.513 62.300 0.027 0.000 0.872 50 V CB 1.485 33.341 31.823 0.054 0.000 0.998 50 V HN 0.272 nan 8.190 nan 0.000 0.423 51 R N 4.195 124.715 120.500 0.035 0.000 2.846 51 R HA 0.997 5.220 4.340 -0.194 0.000 0.263 51 R C -0.072 176.265 176.300 0.061 0.000 1.080 51 R CA -0.444 55.681 56.100 0.042 0.000 0.961 51 R CB 0.654 30.972 30.300 0.030 0.000 1.231 51 R HN 1.998 nan 8.270 nan 0.000 0.465 52 G N -0.984 107.859 108.800 0.072 0.000 3.209 52 G HA2 0.346 4.189 3.960 -0.194 0.000 0.686 52 G HA3 0.346 4.189 3.960 -0.194 0.000 0.686 52 G C 0.465 175.405 174.900 0.067 0.000 1.065 52 G CA 0.003 45.150 45.100 0.078 0.000 0.812 52 G HN 1.050 nan 8.290 nan 0.000 0.573 53 A N 3.895 126.748 122.820 0.055 0.000 1.859 53 A HA 0.040 4.244 4.320 -0.194 0.000 0.217 53 A C 0.727 178.331 177.584 0.033 0.000 1.198 53 A CA 2.898 54.950 52.037 0.026 0.000 0.629 53 A CB -1.194 17.798 19.000 -0.014 0.000 0.830 53 A HN 0.610 nan 8.150 nan 0.000 0.446 54 P HA -0.132 nan 4.420 nan 0.000 0.215 54 P C 1.743 179.089 177.300 0.078 0.000 1.157 54 P CA 2.086 65.213 63.100 0.045 0.000 0.868 54 P CB -0.166 31.558 31.700 0.040 0.000 0.788 55 A N -1.072 121.797 122.820 0.081 0.000 2.019 55 A HA -0.151 4.052 4.320 -0.194 0.000 0.219 55 A C 2.159 179.796 177.584 0.089 0.000 1.164 55 A CA 1.284 53.378 52.037 0.096 0.000 0.644 55 A CB -1.582 17.479 19.000 0.103 0.000 0.805 55 A HN 0.137 nan 8.150 nan 0.000 0.449 56 I N -0.639 119.973 120.570 0.071 0.000 2.439 56 I HA -0.126 3.928 4.170 -0.194 0.000 0.251 56 I C 2.631 178.783 176.117 0.059 0.000 1.139 56 I CA 0.897 62.231 61.300 0.056 0.000 1.438 56 I CB -0.452 37.569 38.000 0.034 0.000 1.085 56 I HN 0.384 nan 8.210 nan 0.000 0.427 57 G N 1.366 110.216 108.800 0.084 0.000 2.404 57 G HA2 -0.174 3.669 3.960 -0.194 0.000 0.215 57 G HA3 -0.174 3.669 3.960 -0.194 0.000 0.215 57 G C 1.684 176.609 174.900 0.042 0.000 1.174 57 G CA 0.527 45.698 45.100 0.119 0.000 0.780 57 G HN 0.269 nan 8.290 nan 0.000 0.537 58 I N 0.936 121.519 120.570 0.021 0.000 2.163 58 I HA -0.210 3.843 4.170 -0.194 0.000 0.243 58 I C 3.021 179.051 176.117 -0.146 0.000 1.085 58 I CA 1.670 62.881 61.300 -0.148 0.000 1.347 58 I CB -0.620 37.346 38.000 -0.057 0.000 1.044 58 I HN 0.112 nan 8.210 nan 0.000 0.408 59 T N 0.766 115.366 114.554 0.076 0.000 2.708 59 T HA -0.164 4.069 4.350 -0.194 0.000 0.266 59 T C 2.092 176.880 174.700 0.147 0.000 1.037 59 T CA 1.445 63.665 62.100 0.199 0.000 1.146 59 T CB -0.431 68.542 68.868 0.175 0.000 0.865 59 T HN 0.487 nan 8.240 nan 0.000 0.435 60 A N 1.614 124.475 122.820 0.069 0.000 1.917 60 A HA 0.024 4.227 4.320 -0.194 0.000 0.219 60 A C 2.641 180.250 177.584 0.042 0.000 1.182 60 A CA 2.103 54.171 52.037 0.051 0.000 0.633 60 A CB -1.207 17.803 19.000 0.018 0.000 0.819 60 A HN 0.530 nan 8.150 nan 0.000 0.448 61 A N -0.976 121.819 122.820 -0.043 0.000 1.845 61 A HA 0.008 4.212 4.320 -0.194 0.000 0.215 61 A C 1.899 179.478 177.584 -0.009 0.000 1.195 61 A CA 1.648 53.614 52.037 -0.118 0.000 0.616 61 A CB -0.848 17.972 19.000 -0.300 0.000 0.832 61 A HN 0.444 nan 8.150 nan 0.000 0.443 62 F N 0.684 120.678 119.950 0.073 0.000 2.202 62 F HA -0.061 4.354 4.527 -0.187 0.000 0.301 62 F C 2.595 178.572 175.800 0.294 0.000 1.082 62 F CA 0.568 58.677 58.000 0.181 0.000 1.313 62 F CB -1.207 38.024 39.000 0.384 0.000 1.024 62 F HN 0.266 nan 8.300 nan 0.000 0.495 63 G N -0.232 108.793 108.800 0.375 0.000 2.421 63 G HA2 -0.230 3.613 3.960 -0.194 0.000 0.216 63 G HA3 -0.230 3.613 3.960 -0.194 0.000 0.216 63 G C 1.705 176.747 174.900 0.236 0.000 1.171 63 G CA 0.808 46.078 45.100 0.284 0.000 0.775 63 G HN 0.333 nan 8.290 nan 0.000 0.543 64 L N 1.290 122.617 121.223 0.174 0.000 2.056 64 L HA 0.200 4.424 4.340 -0.194 0.000 0.207 64 L C 3.027 179.991 176.870 0.157 0.000 1.078 64 L CA 2.064 56.983 54.840 0.132 0.000 0.749 64 L CB -0.634 41.466 42.059 0.068 0.000 0.901 64 L HN 0.231 nan 8.230 nan 0.000 0.433 65 A N -0.513 122.418 122.820 0.185 0.000 1.873 65 A HA -0.139 4.064 4.320 -0.194 0.000 0.215 65 A C 2.200 179.986 177.584 0.336 0.000 1.186 65 A CA 1.661 53.823 52.037 0.209 0.000 0.616 65 A CB -1.008 18.048 19.000 0.093 0.000 0.823 65 A HN 0.470 nan 8.150 nan 0.000 0.442 66 L N -0.023 121.475 121.223 0.460 0.000 2.017 66 L HA -0.130 4.094 4.340 -0.194 0.000 0.208 66 L C 2.515 179.526 176.870 0.235 0.000 1.073 66 L CA 2.723 57.801 54.840 0.397 0.000 0.745 66 L CB -1.434 40.822 42.059 0.329 0.000 0.894 66 L HN 0.377 nan 8.230 nan 0.000 0.432 67 A N -0.207 122.737 122.820 0.207 0.000 2.015 67 A HA -0.018 4.186 4.320 -0.194 0.000 0.219 67 A C 2.379 180.043 177.584 0.134 0.000 1.163 67 A CA 1.423 53.549 52.037 0.150 0.000 0.646 67 A CB -0.730 18.357 19.000 0.145 0.000 0.806 67 A HN 0.593 nan 8.150 nan 0.000 0.448 68 A N -0.603 122.315 122.820 0.163 0.000 2.119 68 A HA -0.010 4.194 4.320 -0.194 0.000 0.217 68 A C 1.945 179.674 177.584 0.242 0.000 1.153 68 A CA 1.801 53.952 52.037 0.189 0.000 0.692 68 A CB -0.280 18.873 19.000 0.254 0.000 0.799 68 A HN 0.440 nan 8.150 nan 0.000 0.458 69 K N 1.208 121.725 120.400 0.195 0.000 1.969 69 K HA -0.150 4.053 4.320 -0.194 0.000 0.216 69 K C 1.045 177.724 176.600 0.132 0.000 1.048 69 K CA 1.781 58.164 56.287 0.160 0.000 0.948 69 K CB -0.284 32.297 32.500 0.136 0.000 0.726 69 K HN 0.573 nan 8.250 nan 0.000 0.442 70 D N 0.590 121.053 120.400 0.104 0.000 2.400 70 D HA -0.134 4.389 4.640 -0.194 0.000 0.242 70 D C 0.084 176.433 176.300 0.082 0.000 1.077 70 D CA 0.559 54.606 54.000 0.077 0.000 0.943 70 D CB -0.466 40.367 40.800 0.055 0.000 0.882 70 D HN 0.280 nan 8.370 nan 0.000 0.529 71 I N 2.199 122.844 120.570 0.126 0.000 2.204 71 I HA -0.030 4.023 4.170 -0.194 0.000 0.291 71 I C 0.199 176.410 176.117 0.155 0.000 1.153 71 I CA -0.232 61.147 61.300 0.133 0.000 1.546 71 I CB -0.108 37.992 38.000 0.167 0.000 1.490 71 I HN -0.327 nan 8.210 nan 0.000 0.697 72 E N 3.663 123.919 120.200 0.094 0.000 2.161 72 E HA 0.105 4.339 4.350 -0.194 0.000 0.263 72 E C 0.186 176.832 176.600 0.077 0.000 1.185 72 E CA 0.156 56.601 56.400 0.075 0.000 0.938 72 E CB 0.629 30.357 29.700 0.046 0.000 1.023 72 E HN 0.376 nan 8.360 nan 0.000 0.433 73 T N 0.817 115.428 114.554 0.095 0.000 2.883 73 T HA 0.186 4.419 4.350 -0.194 0.000 0.301 73 T C 0.301 175.036 174.700 0.059 0.000 1.158 73 T CA -0.698 61.454 62.100 0.087 0.000 1.007 73 T CB 1.907 70.857 68.868 0.136 0.000 1.186 73 T HN 0.138 nan 8.240 nan 0.000 0.499 74 D N 1.064 121.491 120.400 0.045 0.000 2.202 74 D HA 0.074 4.598 4.640 -0.194 0.000 0.214 74 D C 0.591 176.907 176.300 0.026 0.000 0.967 74 D CA 0.504 54.519 54.000 0.025 0.000 0.871 74 D CB 0.239 41.050 40.800 0.019 0.000 1.020 74 D HN 0.497 nan 8.370 nan 0.000 0.474 75 N N 0.269 118.995 118.700 0.044 0.000 2.513 75 N HA 0.031 4.654 4.740 -0.194 0.000 0.274 75 N C 1.038 176.601 175.510 0.090 0.000 1.189 75 N CA -0.189 52.890 53.050 0.049 0.000 0.975 75 N CB 2.193 40.707 38.487 0.046 0.000 1.157 75 N HN -0.192 nan 8.380 nan 0.000 0.465 76 V N 1.529 121.486 119.914 0.071 0.000 2.878 76 V HA -0.081 3.923 4.120 -0.194 0.000 0.250 76 V C 2.027 178.220 176.094 0.166 0.000 1.075 76 V CA 1.118 63.485 62.300 0.111 0.000 1.096 76 V CB -0.291 31.548 31.823 0.027 0.000 0.724 76 V HN 0.692 nan 8.190 nan 0.000 0.467 77 T N 0.285 114.895 114.554 0.093 0.000 2.777 77 T HA -0.185 4.048 4.350 -0.194 0.000 0.266 77 T C 1.894 176.634 174.700 0.067 0.000 1.040 77 T CA 1.812 63.952 62.100 0.067 0.000 1.141 77 T CB -0.097 68.793 68.868 0.036 0.000 0.868 77 T HN 0.553 nan 8.240 nan 0.000 0.444 78 E N 0.924 121.168 120.200 0.074 0.000 2.110 78 E HA -0.111 4.123 4.350 -0.194 0.000 0.193 78 E C 1.780 178.419 176.600 0.064 0.000 0.988 78 E CA 0.949 57.383 56.400 0.055 0.000 0.804 78 E CB -0.542 29.192 29.700 0.057 0.000 0.745 78 E HN 0.483 nan 8.360 nan 0.000 0.458 79 F N 1.315 121.263 119.950 -0.003 0.000 2.095 79 F HA -0.125 4.284 4.527 -0.196 0.000 0.298 79 F C 2.097 177.897 175.800 0.000 0.000 1.104 79 F CA 1.922 59.922 58.000 -0.001 0.000 1.232 79 F CB -0.194 38.803 39.000 -0.004 0.000 0.987 79 F HN -0.065 nan 8.300 nan 0.000 0.475 80 R N -0.084 120.400 120.500 -0.027 0.000 2.073 80 R HA -0.168 4.056 4.340 -0.194 0.000 0.234 80 R C 2.502 178.716 176.300 -0.144 0.000 1.134 80 R CA 1.313 57.348 56.100 -0.107 0.000 0.952 80 R CB -0.645 29.671 30.300 0.027 0.000 0.850 80 R HN 0.236 nan 8.270 nan 0.000 0.433 81 R N 1.218 121.670 120.500 -0.080 0.000 2.096 81 R HA -0.128 4.095 4.340 -0.194 0.000 0.240 81 R C 2.097 178.336 176.300 -0.101 0.000 1.139 81 R CA 1.598 57.659 56.100 -0.065 0.000 0.952 81 R CB -0.137 30.144 30.300 -0.032 0.000 0.854 81 R HN 0.164 nan 8.270 nan 0.000 0.436 82 R N 0.513 120.927 120.500 -0.143 0.000 2.081 82 R HA -0.135 4.089 4.340 -0.194 0.000 0.235 82 R C 2.357 178.532 176.300 -0.208 0.000 1.131 82 R CA 0.855 56.861 56.100 -0.156 0.000 0.960 82 R CB -1.054 29.152 30.300 -0.157 0.000 0.856 82 R HN 0.226 nan 8.270 nan 0.000 0.436 83 L N 1.752 122.757 121.223 -0.364 0.000 2.079 83 L HA -0.178 4.045 4.340 -0.194 0.000 0.210 83 L C 2.263 179.044 176.870 -0.149 0.000 1.081 83 L CA 1.850 56.490 54.840 -0.334 0.000 0.752 83 L CB -0.430 41.325 42.059 -0.507 0.000 0.896 83 L HN 0.074 nan 8.230 nan 0.000 0.433 84 E N -0.430 119.699 120.200 -0.118 0.000 2.150 84 E HA -0.208 4.025 4.350 -0.194 0.000 0.193 84 E C 1.787 178.375 176.600 -0.020 0.000 0.985 84 E CA 1.436 57.805 56.400 -0.051 0.000 0.814 84 E CB -0.195 29.481 29.700 -0.040 0.000 0.752 84 E HN 0.534 nan 8.360 nan 0.000 0.466 85 D N -0.140 120.241 120.400 -0.032 0.000 2.117 85 D HA -0.117 4.406 4.640 -0.194 0.000 0.198 85 D C 1.996 178.321 176.300 0.042 0.000 0.982 85 D CA 1.089 55.086 54.000 -0.005 0.000 0.828 85 D CB -0.106 40.674 40.800 -0.033 0.000 0.967 85 D HN 0.331 nan 8.370 nan 0.000 0.464 86 I N 0.923 121.512 120.570 0.032 0.000 2.394 86 I HA -0.190 3.863 4.170 -0.194 0.000 0.251 86 I C 2.510 178.727 176.117 0.167 0.000 1.136 86 I CA 0.751 62.121 61.300 0.118 0.000 1.425 86 I CB -0.135 37.910 38.000 0.074 0.000 1.079 86 I HN -0.076 nan 8.210 nan 0.000 0.425 87 K N 1.246 121.696 120.400 0.082 0.000 2.002 87 K HA -0.220 3.983 4.320 -0.194 0.000 0.209 87 K C 2.057 178.710 176.600 0.087 0.000 1.048 87 K CA 1.702 58.029 56.287 0.067 0.000 0.930 87 K CB -0.209 32.304 32.500 0.022 0.000 0.714 87 K HN 0.347 nan 8.250 nan 0.000 0.438 88 Q N -0.618 119.234 119.800 0.088 0.000 2.112 88 Q HA -0.242 3.981 4.340 -0.194 0.000 0.206 88 Q C 2.076 178.170 176.000 0.156 0.000 0.987 88 Q CA 2.168 58.029 55.803 0.096 0.000 0.858 88 Q CB -0.367 28.420 28.738 0.081 0.000 0.905 88 Q HN 0.408 nan 8.270 nan 0.000 0.420 89 Y N 1.018 121.358 120.300 0.068 0.000 2.070 89 Y HA -0.230 4.205 4.550 -0.192 0.000 0.280 89 Y C 1.773 177.830 175.900 0.263 0.000 1.148 89 Y CA 1.573 59.737 58.100 0.106 0.000 1.125 89 Y CB -0.463 38.018 38.460 0.036 0.000 0.975 89 Y HN 0.020 nan 8.280 nan 0.000 0.492 90 L N 0.386 121.570 121.223 -0.066 0.000 2.275 90 L HA -0.177 4.046 4.340 -0.194 0.000 0.215 90 L C 2.060 178.890 176.870 -0.066 0.000 1.119 90 L CA 1.489 56.262 54.840 -0.112 0.000 0.790 90 L CB -0.590 41.469 42.059 -0.000 0.000 0.919 90 L HN 0.298 nan 8.230 nan 0.000 0.443 91 N N -0.240 118.459 118.700 -0.001 0.000 2.409 91 N HA -0.142 4.482 4.740 -0.194 0.000 0.179 91 N C 1.739 177.245 175.510 -0.006 0.000 1.032 91 N CA 1.033 54.080 53.050 -0.004 0.000 0.898 91 N CB 0.132 38.631 38.487 0.021 0.000 0.971 91 N HN 0.225 nan 8.380 nan 0.000 0.441 92 S N -1.308 114.418 115.700 0.044 0.000 2.671 92 S HA 0.050 4.403 4.470 -0.194 0.000 0.220 92 S C 1.635 176.241 174.600 0.011 0.000 0.951 92 S CA 0.277 58.524 58.200 0.079 0.000 0.932 92 S CB -0.409 62.896 63.200 0.175 0.000 0.777 92 S HN 0.335 nan 8.310 nan 0.000 0.508 93 S N 2.024 117.591 115.700 -0.221 0.000 2.335 93 S HA 0.118 4.471 4.470 -0.194 0.000 0.216 93 S C 0.810 175.242 174.600 -0.280 0.000 1.032 93 S CA 0.064 57.913 58.200 -0.586 0.000 1.000 93 S CB -0.350 62.381 63.200 -0.781 0.000 0.928 93 S HN 0.570 nan 8.310 nan 0.000 0.434 94 R N 1.027 121.422 120.500 -0.175 0.000 2.621 94 R HA 0.449 4.672 4.340 -0.194 0.000 0.284 94 R C -2.518 173.742 176.300 -0.067 0.000 0.998 94 R CA -1.904 54.143 56.100 -0.087 0.000 0.895 94 R CB 1.767 32.032 30.300 -0.059 0.000 1.195 94 R HN 0.156 nan 8.270 nan 0.000 0.450 95 P HA -0.023 nan 4.420 nan 0.000 0.213 95 P C 0.949 178.174 177.300 -0.125 0.000 1.176 95 P CA 0.973 64.035 63.100 -0.064 0.000 0.894 95 P CB 0.195 31.873 31.700 -0.037 0.000 0.771 96 T N 0.627 115.051 114.554 -0.217 0.000 2.592 96 T HA -0.190 4.044 4.350 -0.194 0.000 0.267 96 T C 1.143 175.633 174.700 -0.349 0.000 1.060 96 T CA 1.605 63.467 62.100 -0.396 0.000 1.167 96 T CB -1.335 66.968 68.868 -0.942 0.000 0.863 96 T HN 0.189 nan 8.240 nan 0.000 0.431 97 A N 1.181 123.812 122.820 -0.315 0.000 2.513 97 A HA 0.263 4.466 4.320 -0.194 0.000 0.274 97 A C 1.448 178.968 177.584 -0.107 0.000 1.115 97 A CA -0.188 51.733 52.037 -0.193 0.000 0.792 97 A CB -0.493 18.441 19.000 -0.109 0.000 1.053 97 A HN 0.415 nan 8.150 nan 0.000 0.515 98 I N 3.333 123.841 120.570 -0.103 0.000 2.226 98 I HA -0.245 3.808 4.170 -0.194 0.000 0.245 98 I C 1.721 177.867 176.117 0.048 0.000 1.100 98 I CA 1.831 63.108 61.300 -0.038 0.000 1.374 98 I CB -0.451 37.513 38.000 -0.060 0.000 1.057 98 I HN 0.758 nan 8.210 nan 0.000 0.413 99 N N 0.297 119.009 118.700 0.021 0.000 2.182 99 N HA -0.261 4.363 4.740 -0.194 0.000 0.192 99 N C 1.657 177.317 175.510 0.250 0.000 1.007 99 N CA 1.742 54.876 53.050 0.140 0.000 0.873 99 N CB -0.594 37.919 38.487 0.043 0.000 0.998 99 N HN 0.423 nan 8.380 nan 0.000 0.436 100 L N 0.225 121.515 121.223 0.113 0.000 1.976 100 L HA -0.098 4.125 4.340 -0.194 0.000 0.209 100 L C 2.249 179.168 176.870 0.082 0.000 1.071 100 L CA 1.859 56.744 54.840 0.074 0.000 0.746 100 L CB -1.438 40.627 42.059 0.009 0.000 0.890 100 L HN 0.156 nan 8.230 nan 0.000 0.432 101 S N -1.493 114.253 115.700 0.077 0.000 2.368 101 S HA -0.283 4.070 4.470 -0.194 0.000 0.225 101 S C 1.893 176.550 174.600 0.096 0.000 1.030 101 S CA 1.400 59.639 58.200 0.064 0.000 0.999 101 S CB -0.900 62.330 63.200 0.051 0.000 0.844 101 S HN 0.655 nan 8.310 nan 0.000 0.459 102 W N 2.195 123.476 121.300 -0.031 0.000 2.338 102 W HA -0.135 4.475 4.660 -0.083 0.000 0.304 102 W C 2.288 178.792 176.519 -0.025 0.000 1.212 102 W CA 1.857 59.186 57.345 -0.026 0.000 1.264 102 W CB -0.840 28.611 29.460 -0.016 0.000 1.142 102 W HN 0.344 nan 8.180 nan 0.000 0.512 103 A N 0.526 123.291 122.820 -0.093 0.000 1.873 103 A HA -0.161 4.043 4.320 -0.194 0.000 0.215 103 A C 2.123 179.512 177.584 -0.326 0.000 1.186 103 A CA 1.921 53.701 52.037 -0.428 0.000 0.616 103 A CB -1.146 17.796 19.000 -0.097 0.000 0.823 103 A HN 0.402 nan 8.150 nan 0.000 0.442 104 L N -1.012 120.122 121.223 -0.148 0.000 2.046 104 L HA -0.192 4.031 4.340 -0.194 0.000 0.208 104 L C 2.616 179.419 176.870 -0.110 0.000 1.077 104 L CA 1.731 56.513 54.840 -0.097 0.000 0.747 104 L CB -0.554 41.484 42.059 -0.034 0.000 0.896 104 L HN 0.335 nan 8.230 nan 0.000 0.432 105 E N 0.040 120.165 120.200 -0.125 0.000 2.204 105 E HA -0.167 4.066 4.350 -0.194 0.000 0.194 105 E C 2.275 178.784 176.600 -0.151 0.000 0.989 105 E CA 0.828 57.167 56.400 -0.101 0.000 0.824 105 E CB -0.016 29.637 29.700 -0.079 0.000 0.756 105 E HN 0.141 nan 8.360 nan 0.000 0.477 106 R N -0.369 119.942 120.500 -0.316 0.000 2.073 106 R HA -0.076 4.147 4.340 -0.194 0.000 0.229 106 R C 1.888 178.083 176.300 -0.175 0.000 1.120 106 R CA 0.936 56.836 56.100 -0.335 0.000 0.967 106 R CB -0.237 29.674 30.300 -0.648 0.000 0.862 106 R HN 0.201 nan 8.270 nan 0.000 0.436 107 L N 0.426 121.543 121.223 -0.177 0.000 2.141 107 L HA -0.098 4.125 4.340 -0.194 0.000 0.209 107 L C 2.543 179.397 176.870 -0.026 0.000 1.094 107 L CA 1.566 56.350 54.840 -0.093 0.000 0.763 107 L CB -0.713 41.292 42.059 -0.090 0.000 0.908 107 L HN 0.140 nan 8.230 nan 0.000 0.437 108 S N -1.347 114.340 115.700 -0.021 0.000 2.368 108 S HA -0.270 4.084 4.470 -0.194 0.000 0.224 108 S C 2.153 176.782 174.600 0.047 0.000 1.029 108 S CA 1.270 59.478 58.200 0.014 0.000 0.988 108 S CB -0.318 62.890 63.200 0.012 0.000 0.838 108 S HN 0.610 nan 8.310 nan 0.000 0.462 109 H N 0.924 119.963 119.070 -0.052 0.000 2.524 109 H HA 0.120 4.563 4.556 -0.188 0.000 0.282 109 H C 2.218 177.529 175.328 -0.028 0.000 1.016 109 H CA 1.431 57.457 56.048 -0.037 0.000 1.270 109 H CB -0.099 29.633 29.762 -0.050 0.000 1.394 109 H HN 0.578 nan 8.280 nan 0.000 0.568 110 S N -0.521 115.209 115.700 0.049 0.000 2.555 110 S HA -0.060 4.294 4.470 -0.194 0.000 0.230 110 S C 1.518 176.113 174.600 -0.008 0.000 0.978 110 S CA 0.737 58.945 58.200 0.013 0.000 0.934 110 S CB -0.248 62.952 63.200 -0.000 0.000 0.766 110 S HN 0.282 nan 8.310 nan 0.000 0.533 111 V N -2.699 117.213 119.914 -0.002 0.000 3.346 111 V HA 0.406 4.409 4.120 -0.194 0.000 0.309 111 V C 1.415 177.501 176.094 -0.012 0.000 1.457 111 V CA -0.269 62.041 62.300 0.017 0.000 1.069 111 V CB -0.453 31.444 31.823 0.123 0.000 0.944 111 V HN 0.244 nan 8.190 nan 0.000 0.449 112 E N 1.794 121.940 120.200 -0.089 0.000 2.204 112 E HA -0.117 4.117 4.350 -0.194 0.000 0.195 112 E C 1.012 177.555 176.600 -0.095 0.000 0.990 112 E CA 1.429 57.750 56.400 -0.131 0.000 0.821 112 E CB -0.011 29.498 29.700 -0.318 0.000 0.750 112 E HN 0.672 nan 8.360 nan 0.000 0.477 113 N N -0.001 118.649 118.700 -0.084 0.000 2.205 113 N HA 0.123 4.747 4.740 -0.194 0.000 0.201 113 N C -0.105 175.380 175.510 -0.042 0.000 1.128 113 N CA 0.079 53.094 53.050 -0.058 0.000 0.867 113 N CB 0.658 39.111 38.487 -0.057 0.000 0.996 113 N HN -0.015 nan 8.380 nan 0.000 0.503 114 A N 0.861 123.659 122.820 -0.038 0.000 2.583 114 A HA 0.041 4.245 4.320 -0.194 0.000 0.231 114 A C 1.163 178.721 177.584 -0.042 0.000 1.065 114 A CA 0.309 52.319 52.037 -0.045 0.000 0.760 114 A CB 0.308 19.280 19.000 -0.047 0.000 1.001 114 A HN 0.065 nan 8.150 nan 0.000 0.509 115 I N 0.164 120.701 120.570 -0.055 0.000 4.032 115 I HA 0.063 4.116 4.170 -0.194 0.000 0.313 115 I C 1.167 177.248 176.117 -0.061 0.000 1.272 115 I CA 1.533 62.805 61.300 -0.046 0.000 1.307 115 I CB -0.395 37.580 38.000 -0.040 0.000 1.155 115 I HN 0.798 nan 8.210 nan 0.000 0.431 116 S N -0.936 114.708 115.700 -0.094 0.000 2.632 116 S HA 0.495 4.849 4.470 -0.194 0.000 0.289 116 S C 0.778 175.247 174.600 -0.219 0.000 1.115 116 S CA -0.543 57.585 58.200 -0.120 0.000 0.889 116 S CB 2.333 65.473 63.200 -0.101 0.000 1.116 116 S HN -0.144 nan 8.310 nan 0.000 0.486 117 V N 1.845 121.607 119.914 -0.253 0.000 2.270 117 V HA -0.145 3.859 4.120 -0.194 0.000 0.245 117 V C 2.367 178.194 176.094 -0.445 0.000 1.043 117 V CA 2.056 64.074 62.300 -0.470 0.000 1.014 117 V CB -1.143 30.502 31.823 -0.296 0.000 0.645 117 V HN 0.857 nan 8.190 nan 0.000 0.447 118 N N 0.078 118.631 118.700 -0.244 0.000 2.149 118 N HA -0.204 4.420 4.740 -0.194 0.000 0.188 118 N C 1.902 177.299 175.510 -0.187 0.000 1.019 118 N CA 1.562 54.504 53.050 -0.179 0.000 0.857 118 N CB -0.327 38.096 38.487 -0.108 0.000 0.997 118 N HN 0.665 nan 8.380 nan 0.000 0.426 119 E N 0.597 120.685 120.200 -0.187 0.000 2.150 119 E HA -0.095 4.138 4.350 -0.194 0.000 0.193 119 E C 1.699 178.185 176.600 -0.191 0.000 0.985 119 E CA 0.892 57.193 56.400 -0.166 0.000 0.814 119 E CB 0.060 29.682 29.700 -0.130 0.000 0.752 119 E HN 0.302 nan 8.360 nan 0.000 0.466 120 A N 1.910 124.569 122.820 -0.269 0.000 1.855 120 A HA -0.171 4.032 4.320 -0.194 0.000 0.215 120 A C 2.075 179.560 177.584 -0.164 0.000 1.191 120 A CA 1.431 53.316 52.037 -0.252 0.000 0.613 120 A CB -0.347 18.322 19.000 -0.551 0.000 0.829 120 A HN 0.089 nan 8.150 nan 0.000 0.442 121 K N -0.261 120.000 120.400 -0.232 0.000 2.015 121 K HA -0.179 4.024 4.320 -0.194 0.000 0.216 121 K C 2.063 178.635 176.600 -0.046 0.000 1.052 121 K CA 2.094 58.354 56.287 -0.045 0.000 0.937 121 K CB -1.496 30.977 32.500 -0.046 0.000 0.719 121 K HN 0.520 nan 8.250 nan 0.000 0.446 122 T N 2.090 116.565 114.554 -0.132 0.000 2.665 122 T HA -0.145 4.088 4.350 -0.194 0.000 0.268 122 T C 1.754 176.264 174.700 -0.317 0.000 1.035 122 T CA 1.758 63.703 62.100 -0.258 0.000 1.151 122 T CB -0.365 68.295 68.868 -0.346 0.000 0.862 122 T HN 0.218 nan 8.240 nan 0.000 0.438 123 N N 1.014 119.589 118.700 -0.209 0.000 2.036 123 N HA -0.071 4.553 4.740 -0.194 0.000 0.195 123 N C 1.674 177.158 175.510 -0.045 0.000 1.037 123 N CA 0.818 53.798 53.050 -0.118 0.000 0.855 123 N CB -0.761 37.686 38.487 -0.067 0.000 1.033 123 N HN 0.113 nan 8.380 nan 0.000 0.423 124 L N 0.570 121.786 121.223 -0.013 0.000 2.013 124 L HA -0.131 4.092 4.340 -0.194 0.000 0.212 124 L C 2.251 179.100 176.870 -0.035 0.000 1.073 124 L CA 1.134 55.979 54.840 0.007 0.000 0.753 124 L CB -1.178 40.929 42.059 0.079 0.000 0.890 124 L HN 0.026 nan 8.230 nan 0.000 0.432 125 V N -1.100 118.796 119.914 -0.030 0.000 2.295 125 V HA -0.310 3.694 4.120 -0.194 0.000 0.246 125 V C 2.521 178.594 176.094 -0.036 0.000 1.049 125 V CA 1.679 63.908 62.300 -0.117 0.000 1.024 125 V CB -0.826 31.003 31.823 0.011 0.000 0.648 125 V HN 0.446 nan 8.190 nan 0.000 0.447 126 H N -0.162 118.835 119.070 -0.121 0.000 2.353 126 H HA -0.132 4.307 4.556 -0.195 0.000 0.300 126 H C 2.288 177.558 175.328 -0.097 0.000 1.090 126 H CA 1.820 57.814 56.048 -0.089 0.000 1.327 126 H CB -0.230 29.503 29.762 -0.048 0.000 1.383 126 H HN 0.417 nan 8.280 nan 0.000 0.508 127 E N 0.354 120.572 120.200 0.029 0.000 2.106 127 E HA -0.043 4.191 4.350 -0.194 0.000 0.192 127 E C 2.291 178.810 176.600 -0.135 0.000 0.984 127 E CA 0.986 57.355 56.400 -0.051 0.000 0.806 127 E CB -0.222 29.439 29.700 -0.065 0.000 0.750 127 E HN 0.408 nan 8.360 nan 0.000 0.458 128 A N 0.637 123.351 122.820 -0.177 0.000 1.845 128 A HA -0.180 4.023 4.320 -0.194 0.000 0.215 128 A C 2.325 179.715 177.584 -0.322 0.000 1.195 128 A CA 1.683 53.523 52.037 -0.329 0.000 0.616 128 A CB -0.884 17.922 19.000 -0.324 0.000 0.832 128 A HN 0.319 nan 8.150 nan 0.000 0.443 129 I N -0.504 120.003 120.570 -0.106 0.000 2.194 129 I HA -0.347 3.706 4.170 -0.194 0.000 0.246 129 I C 2.842 178.950 176.117 -0.015 0.000 1.093 129 I CA 1.972 63.294 61.300 0.037 0.000 1.355 129 I CB -0.401 37.584 38.000 -0.026 0.000 1.046 129 I HN 0.565 nan 8.210 nan 0.000 0.413 130 Q N 1.219 120.990 119.800 -0.048 0.000 2.124 130 Q HA -0.217 4.006 4.340 -0.194 0.000 0.202 130 Q C 2.336 178.333 176.000 -0.004 0.000 0.977 130 Q CA 1.641 57.432 55.803 -0.020 0.000 0.850 130 Q CB -0.040 28.688 28.738 -0.018 0.000 0.901 130 Q HN 0.531 nan 8.270 nan 0.000 0.429 131 I N 0.499 121.037 120.570 -0.053 0.000 2.226 131 I HA -0.320 3.733 4.170 -0.194 0.000 0.245 131 I C 2.678 178.819 176.117 0.039 0.000 1.100 131 I CA 1.485 62.785 61.300 0.000 0.000 1.374 131 I CB -0.297 37.635 38.000 -0.113 0.000 1.057 131 I HN 0.437 nan 8.210 nan 0.000 0.413 132 Q N 0.626 120.412 119.800 -0.024 0.000 2.046 132 Q HA -0.168 4.055 4.340 -0.194 0.000 0.200 132 Q C 2.310 178.369 176.000 0.098 0.000 0.975 132 Q CA 1.720 57.555 55.803 0.053 0.000 0.836 132 Q CB 0.140 28.962 28.738 0.140 0.000 0.896 132 Q HN 0.347 nan 8.270 nan 0.000 0.428 133 V N 1.238 121.203 119.914 0.086 0.000 2.515 133 V HA -0.210 3.793 4.120 -0.194 0.000 0.250 133 V C 1.961 178.105 176.094 0.083 0.000 1.058 133 V CA 1.913 64.263 62.300 0.084 0.000 1.064 133 V CB -0.484 31.376 31.823 0.061 0.000 0.675 133 V HN 0.378 nan 8.190 nan 0.000 0.461 134 E N -0.049 120.200 120.200 0.081 0.000 2.106 134 E HA -0.255 3.979 4.350 -0.194 0.000 0.192 134 E C 1.957 178.612 176.600 0.092 0.000 0.984 134 E CA 1.449 57.901 56.400 0.086 0.000 0.806 134 E CB -0.134 29.632 29.700 0.109 0.000 0.750 134 E HN 0.653 nan 8.360 nan 0.000 0.458 135 D N 0.772 121.237 120.400 0.108 0.000 2.144 135 D HA -0.163 4.361 4.640 -0.194 0.000 0.199 135 D C 1.650 178.021 176.300 0.118 0.000 0.984 135 D CA 1.054 55.114 54.000 0.101 0.000 0.834 135 D CB 0.158 41.022 40.800 0.107 0.000 0.955 135 D HN 0.120 nan 8.370 nan 0.000 0.465 136 E N -0.372 119.914 120.200 0.143 0.000 2.077 136 E HA -0.212 4.021 4.350 -0.194 0.000 0.193 136 E C 1.800 178.504 176.600 0.173 0.000 0.989 136 E CA 1.011 57.542 56.400 0.219 0.000 0.800 136 E CB 0.018 29.847 29.700 0.216 0.000 0.746 136 E HN 0.210 nan 8.360 nan 0.000 0.452 137 E N 0.043 120.299 120.200 0.094 0.000 2.047 137 E HA -0.145 4.088 4.350 -0.194 0.000 0.191 137 E C 2.130 178.734 176.600 0.007 0.000 0.987 137 E CA 1.980 58.399 56.400 0.032 0.000 0.799 137 E CB -0.387 29.327 29.700 0.023 0.000 0.752 137 E HN 0.337 nan 8.360 nan 0.000 0.449 138 T N -1.551 113.016 114.554 0.022 0.000 2.684 138 T HA -0.225 4.009 4.350 -0.194 0.000 0.267 138 T C 2.351 177.055 174.700 0.006 0.000 1.036 138 T CA 1.494 63.595 62.100 0.002 0.000 1.148 138 T CB -1.221 67.648 68.868 0.002 0.000 0.863 138 T HN 0.213 nan 8.240 nan 0.000 0.436 139 C N 1.156 120.487 119.300 0.051 0.000 2.398 139 C HA 0.005 4.349 4.460 -0.194 0.000 0.276 139 C C 3.110 178.101 174.990 0.002 0.000 1.222 139 C CA 1.111 60.175 59.018 0.076 0.000 1.746 139 C CB -1.247 26.614 27.740 0.202 0.000 2.039 139 C HN 0.613 nan 8.230 nan 0.000 0.470 140 R N 0.188 120.637 120.500 -0.086 0.000 2.091 140 R HA -0.090 4.134 4.340 -0.194 0.000 0.238 140 R C 2.032 178.250 176.300 -0.137 0.000 1.136 140 R CA 1.355 57.306 56.100 -0.248 0.000 0.959 140 R CB -0.252 29.849 30.300 -0.331 0.000 0.856 140 R HN 0.398 nan 8.270 nan 0.000 0.437 141 L N 0.109 121.279 121.223 -0.089 0.000 2.240 141 L HA -0.055 4.168 4.340 -0.194 0.000 0.211 141 L C 2.163 178.990 176.870 -0.071 0.000 1.106 141 L CA 1.320 56.114 54.840 -0.076 0.000 0.793 141 L CB -0.590 41.430 42.059 -0.065 0.000 0.927 141 L HN 0.307 nan 8.230 nan 0.000 0.446 142 I N -0.248 120.288 120.570 -0.057 0.000 2.315 142 I HA -0.175 3.878 4.170 -0.194 0.000 0.248 142 I C 2.570 178.647 176.117 -0.066 0.000 1.117 142 I CA 1.204 62.470 61.300 -0.056 0.000 1.404 142 I CB -0.564 37.418 38.000 -0.030 0.000 1.071 142 I HN 0.240 nan 8.210 nan 0.000 0.419 143 G N 0.070 108.839 108.800 -0.052 0.000 2.421 143 G HA2 -0.248 3.596 3.960 -0.194 0.000 0.216 143 G HA3 -0.248 3.596 3.960 -0.194 0.000 0.216 143 G C 1.545 176.414 174.900 -0.052 0.000 1.171 143 G CA 0.473 45.548 45.100 -0.042 0.000 0.775 143 G HN 0.377 nan 8.290 nan 0.000 0.543 144 Q N 0.237 119.999 119.800 -0.064 0.000 1.967 144 Q HA -0.099 4.124 4.340 -0.194 0.000 0.202 144 Q C 2.675 178.620 176.000 -0.091 0.000 0.985 144 Q CA 1.291 57.054 55.803 -0.065 0.000 0.839 144 Q CB -0.241 28.457 28.738 -0.067 0.000 0.906 144 Q HN 0.344 nan 8.270 nan 0.000 0.423 145 N N 0.748 119.386 118.700 -0.104 0.000 2.091 145 N HA -0.214 4.409 4.740 -0.194 0.000 0.193 145 N C 1.694 177.085 175.510 -0.199 0.000 1.021 145 N CA 1.612 54.581 53.050 -0.134 0.000 0.862 145 N CB -0.417 37.995 38.487 -0.125 0.000 1.018 145 N HN 0.271 nan 8.380 nan 0.000 0.429 146 A N 1.214 123.908 122.820 -0.210 0.000 1.898 146 A HA -0.062 4.142 4.320 -0.194 0.000 0.216 146 A C 2.207 179.516 177.584 -0.459 0.000 1.181 146 A CA 0.817 52.656 52.037 -0.330 0.000 0.620 146 A CB -0.733 18.134 19.000 -0.222 0.000 0.819 146 A HN 0.222 nan 8.150 nan 0.000 0.442 147 L N 0.361 121.448 121.223 -0.227 0.000 2.263 147 L HA -0.238 3.985 4.340 -0.194 0.000 0.216 147 L C 2.258 178.982 176.870 -0.242 0.000 1.111 147 L CA 2.085 56.848 54.840 -0.129 0.000 0.773 147 L CB -0.715 41.364 42.059 0.033 0.000 0.906 147 L HN 0.534 nan 8.230 nan 0.000 0.439 148 Q N -0.933 118.707 119.800 -0.268 0.000 2.291 148 Q HA -0.158 4.066 4.340 -0.194 0.000 0.206 148 Q C 1.936 177.763 176.000 -0.288 0.000 0.976 148 Q CA 1.383 57.057 55.803 -0.216 0.000 0.875 148 Q CB -0.241 28.384 28.738 -0.189 0.000 0.927 148 Q HN 0.557 nan 8.270 nan 0.000 0.450 149 L N -0.314 120.566 121.223 -0.572 0.000 2.554 149 L HA 0.069 4.292 4.340 -0.194 0.000 0.226 149 L C -0.243 176.406 176.870 -0.368 0.000 1.137 149 L CA -0.045 54.444 54.840 -0.584 0.000 0.863 149 L CB 0.114 41.618 42.059 -0.925 0.000 0.985 149 L HN 0.025 nan 8.230 nan 0.000 0.451 150 F N 0.349 120.334 119.950 0.059 0.000 2.532 150 F HA 0.462 4.873 4.527 -0.194 0.000 0.321 150 F C 0.328 176.161 175.800 0.056 0.000 1.089 150 F CA -1.774 56.275 58.000 0.081 0.000 0.926 150 F CB 1.108 40.169 39.000 0.102 0.000 1.168 150 F HN -0.139 nan 8.300 nan 0.000 0.459 151 K N 0.903 121.455 120.400 0.254 0.000 2.139 151 K HA 0.450 4.654 4.320 -0.194 0.000 0.243 151 K C -0.456 176.219 176.600 0.125 0.000 0.983 151 K CA -1.128 55.245 56.287 0.145 0.000 0.890 151 K CB 1.847 34.410 32.500 0.106 0.000 1.090 151 K HN 0.618 nan 8.250 nan 0.000 0.445 152 K N 0.215 120.665 120.400 0.083 0.000 2.511 152 K HA -0.053 4.150 4.320 -0.194 0.000 0.280 152 K C 0.569 177.195 176.600 0.045 0.000 1.008 152 K CA 1.494 57.816 56.287 0.059 0.000 1.050 152 K CB -0.410 32.114 32.500 0.041 0.000 0.889 152 K HN 0.913 nan 8.250 nan 0.000 0.484 153 G N 3.001 111.817 108.800 0.028 0.000 2.179 153 G HA2 -0.227 3.616 3.960 -0.194 0.000 0.260 153 G HA3 -0.227 3.616 3.960 -0.194 0.000 0.260 153 G C -0.228 174.685 174.900 0.021 0.000 0.977 153 G CA 0.270 45.381 45.100 0.019 0.000 0.641 153 G HN 0.770 nan 8.290 nan 0.000 0.533 154 D N 0.360 120.772 120.400 0.020 0.000 2.449 154 D HA 0.341 4.865 4.640 -0.194 0.000 0.236 154 D C 1.039 177.308 176.300 -0.052 0.000 1.149 154 D CA 0.332 54.331 54.000 -0.001 0.000 0.878 154 D CB 0.347 41.161 40.800 0.023 0.000 1.198 154 D HN 0.378 nan 8.370 nan 0.000 0.446 155 R N 2.176 122.645 120.500 -0.052 0.000 2.239 155 R HA 0.357 4.580 4.340 -0.194 0.000 0.332 155 R C -0.443 175.783 176.300 -0.124 0.000 0.988 155 R CA -0.670 55.394 56.100 -0.060 0.000 0.859 155 R CB 0.984 31.256 30.300 -0.047 0.000 1.148 155 R HN 0.291 nan 8.270 nan 0.000 0.482 156 I N 3.970 124.423 120.570 -0.195 0.000 2.359 156 I HA 0.303 4.356 4.170 -0.194 0.000 0.294 156 I C 0.263 176.321 176.117 -0.097 0.000 0.987 156 I CA -0.663 60.517 61.300 -0.199 0.000 1.225 156 I CB 1.486 39.268 38.000 -0.362 0.000 1.366 156 I HN 0.605 nan 8.210 nan 0.000 0.466 157 M N 5.070 124.648 119.600 -0.038 0.000 2.367 157 M HA 0.479 4.842 4.480 -0.194 0.000 0.339 157 M C -0.371 175.959 176.300 0.050 0.000 1.177 157 M CA 0.205 55.510 55.300 0.009 0.000 1.068 157 M CB 1.698 34.287 32.600 -0.018 0.000 1.602 157 M HN 0.744 nan 8.290 nan 0.000 0.457 158 T N 3.717 118.315 114.554 0.073 0.000 2.816 158 T HA 0.709 4.943 4.350 -0.194 0.000 0.299 158 T C -1.840 172.910 174.700 0.084 0.000 1.230 158 T CA -0.679 61.476 62.100 0.093 0.000 1.007 158 T CB 1.454 70.422 68.868 0.168 0.000 1.289 158 T HN 0.751 nan 8.240 nan 0.000 0.508 159 I N 1.117 121.736 120.570 0.083 0.000 2.994 159 I HA 0.628 4.682 4.170 -0.194 0.000 0.306 159 I C 0.407 176.567 176.117 0.071 0.000 1.195 159 I CA -0.204 61.143 61.300 0.078 0.000 1.001 159 I CB 1.699 39.755 38.000 0.092 0.000 1.244 159 I HN 1.162 nan 8.210 nan 0.000 0.437 160 C N 3.808 123.142 119.300 0.056 0.000 0.168 160 C HA -0.268 4.075 4.460 -0.194 0.000 0.017 160 C C -0.154 174.876 174.990 0.068 0.000 0.171 160 C CA 0.721 59.768 59.018 0.049 0.000 0.499 160 C CB -1.336 26.435 27.740 0.052 0.000 3.212 160 C HN 1.074 nan 8.230 nan 0.000 1.118 161 N N 0.477 119.220 118.700 0.073 0.000 2.690 161 N HA 0.608 5.231 4.740 -0.194 0.000 0.255 161 N C -0.499 175.070 175.510 0.098 0.000 1.195 161 N CA 0.475 53.583 53.050 0.096 0.000 0.790 161 N CB 1.056 39.605 38.487 0.104 0.000 1.216 161 N HN 1.126 nan 8.380 nan 0.000 0.528 162 A N 1.850 124.724 122.820 0.089 0.000 3.282 162 A HA 0.624 4.827 4.320 -0.194 0.000 0.287 162 A C 0.766 178.406 177.584 0.094 0.000 1.366 162 A CA -0.159 51.924 52.037 0.077 0.000 1.069 162 A CB -0.485 18.542 19.000 0.045 0.000 1.109 162 A HN 0.612 nan 8.150 nan 0.000 0.638 163 G N -0.349 108.537 108.800 0.143 0.000 3.039 163 G HA2 0.384 4.227 3.960 -0.194 0.000 0.159 163 G HA3 0.384 4.227 3.960 -0.194 0.000 0.159 163 G C 1.262 176.295 174.900 0.221 0.000 1.284 163 G CA 0.525 45.752 45.100 0.210 0.000 0.996 163 G HN 0.648 nan 8.290 nan 0.000 0.592 164 S N -0.288 115.574 115.700 0.270 0.000 2.419 164 S HA -0.137 4.217 4.470 -0.194 0.000 0.233 164 S C 2.130 176.828 174.600 0.164 0.000 1.016 164 S CA 1.533 59.849 58.200 0.193 0.000 0.974 164 S CB -0.485 62.813 63.200 0.163 0.000 0.786 164 S HN 0.673 nan 8.310 nan 0.000 0.492 165 I N -2.058 118.632 120.570 0.199 0.000 3.883 165 I HA 0.549 4.603 4.170 -0.194 0.000 0.326 165 I C 1.846 178.047 176.117 0.140 0.000 1.283 165 I CA 0.272 61.678 61.300 0.177 0.000 1.161 165 I CB -0.066 38.060 38.000 0.210 0.000 1.012 165 I HN 0.239 nan 8.210 nan 0.000 0.421 166 A N 1.298 124.200 122.820 0.136 0.000 2.238 166 A HA 0.277 4.481 4.320 -0.194 0.000 0.210 166 A C 1.213 178.859 177.584 0.104 0.000 1.179 166 A CA 0.947 53.051 52.037 0.111 0.000 0.827 166 A CB -0.433 18.630 19.000 0.106 0.000 0.856 166 A HN 0.592 nan 8.150 nan 0.000 0.488 167 T N -4.824 109.799 114.554 0.114 0.000 2.669 167 T HA 0.420 4.653 4.350 -0.194 0.000 0.283 167 T C 1.219 175.985 174.700 0.110 0.000 1.019 167 T CA 0.318 62.483 62.100 0.109 0.000 1.039 167 T CB 0.819 69.757 68.868 0.117 0.000 1.374 167 T HN 0.310 nan 8.240 nan 0.000 0.523 168 S N 0.473 116.238 115.700 0.109 0.000 2.359 168 S HA -0.012 4.341 4.470 -0.194 0.000 0.224 168 S C 0.825 175.445 174.600 0.034 0.000 1.035 168 S CA 0.833 59.092 58.200 0.098 0.000 1.018 168 S CB -0.873 62.392 63.200 0.108 0.000 0.876 168 S HN 1.128 nan 8.310 nan 0.000 0.448 169 R N -3.432 117.068 120.500 -0.000 0.000 2.993 169 R HA 0.374 4.597 4.340 -0.194 0.000 0.288 169 R C -0.571 175.695 176.300 -0.056 0.000 0.982 169 R CA -0.532 55.475 56.100 -0.155 0.000 0.832 169 R CB -0.202 29.820 30.300 -0.464 0.000 1.340 169 R HN 0.012 nan 8.270 nan 0.000 0.516 170 Y N -0.868 119.514 120.300 0.136 0.000 2.736 170 Y HA -0.288 4.144 4.550 -0.198 0.000 0.480 170 Y C 1.123 177.124 175.900 0.168 0.000 1.192 170 Y CA 2.432 60.638 58.100 0.177 0.000 2.762 170 Y CB -2.120 36.424 38.460 0.139 0.000 1.005 170 Y HN 1.717 nan 8.280 nan 0.000 0.560 171 G N -1.226 107.753 108.800 0.298 0.000 2.549 171 G HA2 0.265 4.109 3.960 -0.194 0.000 0.404 171 G HA3 0.265 4.109 3.960 -0.194 0.000 0.404 171 G C 0.407 175.392 174.900 0.142 0.000 1.292 171 G CA 0.807 46.031 45.100 0.207 0.000 0.935 171 G HN 1.159 nan 8.290 nan 0.000 0.512 172 T N -3.296 111.303 114.554 0.074 0.000 3.463 172 T HA 0.619 4.852 4.350 -0.194 0.000 0.203 172 T C 2.591 177.259 174.700 -0.054 0.000 0.955 172 T CA 2.123 64.233 62.100 0.017 0.000 1.230 172 T CB -0.479 68.397 68.868 0.012 0.000 1.392 172 T HN 2.104 nan 8.240 nan 0.000 0.361 173 A N 1.201 123.979 122.820 -0.071 0.000 1.940 173 A HA 0.218 4.421 4.320 -0.194 0.000 0.219 173 A C 2.376 179.712 177.584 -0.414 0.000 1.176 173 A CA 1.375 53.316 52.037 -0.160 0.000 0.631 173 A CB -1.138 17.811 19.000 -0.086 0.000 0.814 173 A HN 0.577 nan 8.150 nan 0.000 0.446 174 L N -1.243 119.798 121.223 -0.304 0.000 2.418 174 L HA 0.002 4.225 4.340 -0.194 0.000 0.218 174 L C 2.928 179.570 176.870 -0.381 0.000 1.125 174 L CA 0.512 55.063 54.840 -0.482 0.000 0.835 174 L CB -0.570 41.452 42.059 -0.062 0.000 0.953 174 L HN 0.434 nan 8.230 nan 0.000 0.454 175 A N 1.814 124.573 122.820 -0.102 0.000 1.884 175 A HA -0.171 4.032 4.320 -0.194 0.000 0.219 175 A C 0.068 177.650 177.584 -0.005 0.000 1.197 175 A CA 2.027 54.114 52.037 0.083 0.000 0.637 175 A CB -1.883 17.161 19.000 0.074 0.000 0.827 175 A HN 0.300 nan 8.150 nan 0.000 0.450 176 P HA -0.153 nan 4.420 nan 0.000 0.219 176 P C 1.000 178.366 177.300 0.111 0.000 1.146 176 P CA 0.997 64.098 63.100 0.001 0.000 0.808 176 P CB -0.280 31.463 31.700 0.071 0.000 0.779 177 F N -1.363 118.551 119.950 -0.059 0.000 2.234 177 F HA -0.080 4.337 4.527 -0.185 0.000 0.299 177 F C 2.414 178.062 175.800 -0.255 0.000 1.087 177 F CA 0.371 58.250 58.000 -0.203 0.000 1.340 177 F CB -2.036 36.747 39.000 -0.362 0.000 1.031 177 F HN -0.107 nan 8.300 nan 0.000 0.500 178 Y N -0.678 119.595 120.300 -0.044 0.000 2.314 178 Y HA -0.101 4.330 4.550 -0.198 0.000 0.293 178 Y C 2.332 178.160 175.900 -0.119 0.000 1.129 178 Y CA 0.642 58.566 58.100 -0.293 0.000 1.201 178 Y CB -0.798 37.180 38.460 -0.802 0.000 0.999 178 Y HN 0.014 nan 8.280 nan 0.000 0.541 179 L N -0.126 121.168 121.223 0.118 0.000 2.044 179 L HA -0.023 4.200 4.340 -0.194 0.000 0.205 179 L C 2.409 179.340 176.870 0.101 0.000 1.075 179 L CA 1.825 56.729 54.840 0.106 0.000 0.747 179 L CB -1.023 41.084 42.059 0.078 0.000 0.903 179 L HN 0.099 nan 8.230 nan 0.000 0.435 180 A N -0.764 122.126 122.820 0.116 0.000 1.940 180 A HA -0.251 3.953 4.320 -0.194 0.000 0.219 180 A C 2.387 180.014 177.584 0.072 0.000 1.176 180 A CA 1.852 53.955 52.037 0.110 0.000 0.631 180 A CB -0.656 18.435 19.000 0.152 0.000 0.814 180 A HN 0.389 nan 8.150 nan 0.000 0.446 181 K N -0.741 119.696 120.400 0.061 0.000 2.362 181 K HA -0.126 4.077 4.320 -0.194 0.000 0.200 181 K C 1.972 178.617 176.600 0.075 0.000 1.046 181 K CA 1.475 57.790 56.287 0.046 0.000 0.952 181 K CB -0.011 32.510 32.500 0.033 0.000 0.753 181 K HN 0.556 nan 8.250 nan 0.000 0.466 182 Q N 0.588 120.445 119.800 0.095 0.000 2.163 182 Q HA 0.031 4.254 4.340 -0.194 0.000 0.198 182 Q C 0.700 176.745 176.000 0.074 0.000 0.954 182 Q CA 1.220 57.085 55.803 0.104 0.000 0.851 182 Q CB 0.421 29.231 28.738 0.121 0.000 0.928 182 Q HN 0.066 nan 8.270 nan 0.000 0.459 183 K N 0.641 121.080 120.400 0.065 0.000 2.520 183 K HA 0.069 4.272 4.320 -0.194 0.000 0.205 183 K C -0.808 175.818 176.600 0.044 0.000 1.035 183 K CA 0.162 56.480 56.287 0.051 0.000 1.188 183 K CB 0.277 32.807 32.500 0.051 0.000 0.894 183 K HN 0.132 nan 8.250 nan 0.000 0.497 184 D N 1.629 122.053 120.400 0.041 0.000 2.802 184 D HA -0.154 4.369 4.640 -0.194 0.000 0.229 184 D C -0.180 176.135 176.300 0.025 0.000 1.203 184 D CA 0.531 54.547 54.000 0.028 0.000 0.712 184 D CB -0.641 40.173 40.800 0.024 0.000 0.973 184 D HN 0.396 nan 8.370 nan 0.000 0.407 185 L N -2.233 119.007 121.223 0.028 0.000 3.066 185 L HA 0.506 4.730 4.340 -0.194 0.000 0.265 185 L C 1.384 178.261 176.870 0.012 0.000 1.232 185 L CA -0.366 54.492 54.840 0.030 0.000 1.031 185 L CB 0.297 42.390 42.059 0.058 0.000 1.379 185 L HN 0.189 nan 8.230 nan 0.000 0.563 186 G N 1.735 110.528 108.800 -0.011 0.000 2.424 186 G HA2 -0.264 3.580 3.960 -0.194 0.000 0.294 186 G HA3 -0.264 3.580 3.960 -0.194 0.000 0.294 186 G C -0.044 174.826 174.900 -0.051 0.000 0.939 186 G CA 0.154 45.230 45.100 -0.040 0.000 1.143 186 G HN 0.257 nan 8.290 nan 0.000 0.507 187 L N 0.535 121.716 121.223 -0.069 0.000 2.397 187 L HA 0.491 4.714 4.340 -0.194 0.000 0.271 187 L C 0.520 177.308 176.870 -0.138 0.000 1.148 187 L CA -0.610 54.163 54.840 -0.111 0.000 0.825 187 L CB 1.163 43.125 42.059 -0.162 0.000 1.117 187 L HN 0.438 nan 8.230 nan 0.000 0.456 188 H N 4.459 123.383 119.070 -0.244 0.000 2.539 188 H HA 0.531 4.970 4.556 -0.195 0.000 0.332 188 H C -0.820 174.309 175.328 -0.331 0.000 1.031 188 H CA -1.028 54.865 56.048 -0.258 0.000 1.206 188 H CB 0.867 30.555 29.762 -0.122 0.000 1.446 188 H HN 0.486 nan 8.280 nan 0.000 0.496 189 I N 1.905 122.355 120.570 -0.200 0.000 2.530 189 I HA 0.407 4.460 4.170 -0.194 0.000 0.297 189 I C -1.292 174.562 176.117 -0.438 0.000 1.011 189 I CA -1.102 59.950 61.300 -0.414 0.000 1.107 189 I CB 1.982 39.528 38.000 -0.756 0.000 1.285 189 I HN 0.358 nan 8.210 nan 0.000 0.436 190 Y N 4.167 124.295 120.300 -0.287 0.000 2.402 190 Y HA 0.628 5.061 4.550 -0.196 0.000 0.332 190 Y C 0.428 176.261 175.900 -0.112 0.000 0.960 190 Y CA -0.648 57.329 58.100 -0.205 0.000 1.228 190 Y CB 1.895 40.216 38.460 -0.231 0.000 1.120 190 Y HN 0.751 nan 8.280 nan 0.000 0.491 191 A N 3.212 126.029 122.820 -0.004 0.000 2.252 191 A HA 0.459 4.663 4.320 -0.194 0.000 0.309 191 A C -0.357 177.255 177.584 0.046 0.000 1.285 191 A CA -0.593 51.461 52.037 0.028 0.000 0.900 191 A CB -0.220 18.789 19.000 0.015 0.000 1.157 191 A HN 0.887 nan 8.150 nan 0.000 0.536 192 C N 2.571 121.904 119.300 0.055 0.000 2.653 192 C HA 0.136 4.480 4.460 -0.194 0.000 0.421 192 C C 2.068 177.081 174.990 0.039 0.000 1.334 192 C CA 0.249 59.296 59.018 0.048 0.000 1.885 192 C CB -0.323 27.447 27.740 0.050 0.000 2.645 192 C HN 1.036 nan 8.230 nan 0.000 0.601 193 E N 0.999 121.217 120.200 0.031 0.000 2.267 193 E HA -0.134 4.099 4.350 -0.194 0.000 0.197 193 E C 0.280 176.889 176.600 0.015 0.000 0.998 193 E CA 1.254 57.668 56.400 0.023 0.000 0.830 193 E CB -0.351 29.359 29.700 0.017 0.000 0.751 193 E HN 0.800 nan 8.360 nan 0.000 0.491 194 T N 1.233 115.795 114.554 0.012 0.000 3.389 194 T HA -0.143 4.090 4.350 -0.194 0.000 0.422 194 T C -0.186 174.500 174.700 -0.023 0.000 0.767 194 T CA 0.368 62.467 62.100 -0.002 0.000 2.199 194 T CB -0.993 67.875 68.868 0.000 0.000 1.700 194 T HN 0.259 nan 8.240 nan 0.000 0.698 195 R N 2.109 122.594 120.500 -0.024 0.000 2.637 195 R HA 0.281 4.504 4.340 -0.194 0.000 0.269 195 R C -0.892 175.371 176.300 -0.062 0.000 1.089 195 R CA -1.754 54.325 56.100 -0.035 0.000 1.177 195 R CB 0.299 30.584 30.300 -0.024 0.000 1.091 195 R HN 0.292 nan 8.270 nan 0.000 0.540 196 P HA 0.012 nan 4.420 nan 0.000 0.226 196 P C 0.942 178.211 177.300 -0.052 0.000 1.161 196 P CA 0.573 63.641 63.100 -0.055 0.000 0.804 196 P CB 0.353 32.017 31.700 -0.060 0.000 0.829 197 V N 0.900 120.775 119.914 -0.066 0.000 3.305 197 V HA -0.069 3.934 4.120 -0.194 0.000 0.269 197 V C 1.509 177.576 176.094 -0.044 0.000 1.157 197 V CA 0.524 62.789 62.300 -0.059 0.000 1.157 197 V CB -1.459 30.320 31.823 -0.073 0.000 0.772 197 V HN 0.049 nan 8.190 nan 0.000 0.498 198 L N -0.515 120.686 121.223 -0.036 0.000 3.678 198 L HA -0.352 3.872 4.340 -0.194 0.000 0.425 198 L C 1.567 178.431 176.870 -0.010 0.000 1.240 198 L CA 0.038 54.867 54.840 -0.020 0.000 0.876 198 L CB -1.606 40.443 42.059 -0.017 0.000 1.766 198 L HN 0.365 nan 8.230 nan 0.000 0.917 199 Q N -0.024 119.770 119.800 -0.011 0.000 2.291 199 Q HA -0.095 4.129 4.340 -0.194 0.000 0.206 199 Q C 2.152 178.174 176.000 0.038 0.000 0.976 199 Q CA 1.730 57.538 55.803 0.009 0.000 0.875 199 Q CB -0.106 28.637 28.738 0.009 0.000 0.927 199 Q HN 0.715 nan 8.270 nan 0.000 0.450 200 G N -0.100 108.721 108.800 0.035 0.000 2.394 200 G HA2 -0.236 3.607 3.960 -0.194 0.000 0.214 200 G HA3 -0.236 3.607 3.960 -0.194 0.000 0.214 200 G C 1.557 176.492 174.900 0.059 0.000 1.176 200 G CA 0.943 46.074 45.100 0.051 0.000 0.786 200 G HN 0.500 nan 8.290 nan 0.000 0.533 201 S N -0.003 115.723 115.700 0.044 0.000 2.458 201 S HA 0.121 4.475 4.470 -0.194 0.000 0.223 201 S C 2.191 176.830 174.600 0.065 0.000 1.019 201 S CA 0.410 58.639 58.200 0.049 0.000 0.937 201 S CB -0.049 63.169 63.200 0.031 0.000 0.788 201 S HN 0.378 nan 8.310 nan 0.000 0.511 202 R N 0.463 120.988 120.500 0.042 0.000 2.140 202 R HA 0.352 4.576 4.340 -0.194 0.000 0.213 202 R C 1.810 178.132 176.300 0.036 0.000 1.059 202 R CA 1.083 57.191 56.100 0.013 0.000 1.000 202 R CB -0.221 30.056 30.300 -0.038 0.000 0.910 202 R HN 0.411 nan 8.270 nan 0.000 0.455 203 L N -1.793 119.487 121.223 0.095 0.000 2.519 203 L HA 0.202 4.425 4.340 -0.194 0.000 0.194 203 L C 1.982 179.036 176.870 0.306 0.000 1.072 203 L CA 0.340 55.294 54.840 0.191 0.000 0.845 203 L CB -0.560 41.569 42.059 0.115 0.000 1.138 203 L HN -0.059 nan 8.230 nan 0.000 0.487 204 T N 0.935 115.606 114.554 0.194 0.000 2.643 204 T HA -0.161 4.073 4.350 -0.194 0.000 0.264 204 T C 2.044 176.835 174.700 0.152 0.000 1.045 204 T CA 1.756 63.958 62.100 0.169 0.000 1.155 204 T CB -0.294 68.644 68.868 0.116 0.000 0.863 204 T HN 0.369 nan 8.240 nan 0.000 0.420 205 A N 0.287 123.185 122.820 0.130 0.000 1.940 205 A HA -0.143 4.060 4.320 -0.194 0.000 0.219 205 A C 2.032 179.705 177.584 0.149 0.000 1.176 205 A CA 1.759 53.854 52.037 0.097 0.000 0.631 205 A CB -1.096 17.953 19.000 0.082 0.000 0.814 205 A HN 0.721 nan 8.150 nan 0.000 0.446 206 W N 1.320 122.635 121.300 0.026 0.000 2.380 206 W HA -0.216 4.326 4.660 -0.197 0.000 0.317 206 W C 2.357 178.917 176.519 0.068 0.000 1.196 206 W CA 2.151 59.519 57.345 0.038 0.000 1.307 206 W CB -0.373 29.108 29.460 0.034 0.000 1.157 206 W HN 0.570 nan 8.180 nan 0.000 0.483 207 E N -0.046 120.208 120.200 0.090 0.000 2.153 207 E HA -0.231 4.002 4.350 -0.194 0.000 0.194 207 E C 2.043 178.631 176.600 -0.020 0.000 0.988 207 E CA 1.769 58.093 56.400 -0.127 0.000 0.811 207 E CB -0.953 28.873 29.700 0.211 0.000 0.746 207 E HN 0.415 nan 8.360 nan 0.000 0.466 208 L N 0.076 121.298 121.223 -0.002 0.000 2.156 208 L HA -0.038 4.186 4.340 -0.194 0.000 0.208 208 L C 2.788 179.609 176.870 -0.082 0.000 1.095 208 L CA 0.744 55.542 54.840 -0.069 0.000 0.770 208 L CB -0.377 41.616 42.059 -0.110 0.000 0.914 208 L HN 0.220 nan 8.230 nan 0.000 0.439 209 M N -0.690 118.852 119.600 -0.095 0.000 2.175 209 M HA -0.233 4.130 4.480 -0.194 0.000 0.264 209 M C 2.257 178.483 176.300 -0.123 0.000 1.063 209 M CA 1.645 56.884 55.300 -0.101 0.000 1.119 209 M CB -0.540 32.010 32.600 -0.084 0.000 1.377 209 M HN 0.325 nan 8.290 nan 0.000 0.415 210 Q N -0.073 119.603 119.800 -0.206 0.000 2.124 210 Q HA -0.118 4.105 4.340 -0.194 0.000 0.202 210 Q C 1.801 177.769 176.000 -0.053 0.000 0.977 210 Q CA 1.500 57.170 55.803 -0.222 0.000 0.850 210 Q CB -0.156 28.303 28.738 -0.464 0.000 0.901 210 Q HN 0.620 nan 8.270 nan 0.000 0.429 211 G N -1.365 107.469 108.800 0.058 0.000 3.088 211 G HA2 0.192 4.035 3.960 -0.194 0.000 0.212 211 G HA3 0.192 4.035 3.960 -0.194 0.000 0.212 211 G C 0.711 175.661 174.900 0.084 0.000 1.173 211 G CA 0.247 45.465 45.100 0.196 0.000 0.779 211 G HN 0.513 nan 8.290 nan 0.000 0.540 212 G N 0.135 108.934 108.800 -0.002 0.000 2.221 212 G HA2 -0.250 3.593 3.960 -0.194 0.000 0.265 212 G HA3 -0.250 3.593 3.960 -0.194 0.000 0.265 212 G C 0.217 175.084 174.900 -0.055 0.000 1.041 212 G CA 0.086 45.168 45.100 -0.030 0.000 0.807 212 G HN 0.319 nan 8.290 nan 0.000 0.502 213 I N 0.442 120.959 120.570 -0.088 0.000 2.428 213 I HA 0.277 4.331 4.170 -0.194 0.000 0.296 213 I C -0.038 175.974 176.117 -0.175 0.000 0.985 213 I CA -0.937 60.273 61.300 -0.149 0.000 1.260 213 I CB 1.175 39.044 38.000 -0.218 0.000 1.389 213 I HN -0.019 nan 8.210 nan 0.000 0.484 214 D N 5.150 125.422 120.400 -0.213 0.000 2.338 214 D HA 0.208 4.731 4.640 -0.194 0.000 0.255 214 D C -0.321 175.845 176.300 -0.223 0.000 1.237 214 D CA 0.293 54.136 54.000 -0.262 0.000 0.883 214 D CB 1.719 42.289 40.800 -0.382 0.000 1.087 214 D HN 0.190 nan 8.370 nan 0.000 0.485 215 V N 2.616 122.417 119.914 -0.188 0.000 2.638 215 V HA 0.423 4.427 4.120 -0.194 0.000 0.306 215 V C -0.724 175.268 176.094 -0.171 0.000 1.052 215 V CA -0.264 61.927 62.300 -0.181 0.000 0.885 215 V CB 2.335 34.062 31.823 -0.159 0.000 0.999 215 V HN 0.436 nan 8.190 nan 0.000 0.424 216 T N 7.578 121.950 114.554 -0.303 0.000 2.807 216 T HA 0.540 4.774 4.350 -0.194 0.000 0.279 216 T C -0.705 173.881 174.700 -0.189 0.000 0.993 216 T CA -0.222 61.704 62.100 -0.290 0.000 0.970 216 T CB 1.234 69.783 68.868 -0.531 0.000 0.950 216 T HN 0.667 nan 8.240 nan 0.000 0.441 217 L N 5.807 126.990 121.223 -0.067 0.000 2.375 217 L HA 0.791 5.014 4.340 -0.194 0.000 0.271 217 L C -0.551 176.341 176.870 0.036 0.000 1.107 217 L CA -0.268 54.568 54.840 -0.007 0.000 0.806 217 L CB 0.319 42.381 42.059 0.004 0.000 1.146 217 L HN 0.714 nan 8.230 nan 0.000 0.447 218 I N -0.419 120.183 120.570 0.053 0.000 3.004 218 I HA 0.547 4.601 4.170 -0.194 0.000 0.305 218 I C -0.262 175.882 176.117 0.044 0.000 1.312 218 I CA -0.687 60.651 61.300 0.064 0.000 0.992 218 I CB 1.998 40.056 38.000 0.097 0.000 1.282 218 I HN 0.677 nan 8.210 nan 0.000 0.449 219 T N -1.211 113.363 114.554 0.035 0.000 2.788 219 T HA 0.241 4.474 4.350 -0.194 0.000 0.287 219 T C 0.487 175.203 174.700 0.027 0.000 1.007 219 T CA -0.143 61.972 62.100 0.024 0.000 1.005 219 T CB 0.943 69.821 68.868 0.016 0.000 1.012 219 T HN 0.663 nan 8.240 nan 0.000 0.530 220 D N 0.723 121.137 120.400 0.022 0.000 2.149 220 D HA -0.096 4.428 4.640 -0.194 0.000 0.201 220 D C 2.403 178.718 176.300 0.024 0.000 0.972 220 D CA 1.656 55.671 54.000 0.025 0.000 0.835 220 D CB -0.566 40.246 40.800 0.020 0.000 0.966 220 D HN 0.736 nan 8.370 nan 0.000 0.476 221 S N 0.312 116.023 115.700 0.019 0.000 2.500 221 S HA -0.103 4.251 4.470 -0.194 0.000 0.239 221 S C 1.883 176.499 174.600 0.026 0.000 0.989 221 S CA 0.568 58.779 58.200 0.018 0.000 0.951 221 S CB -0.401 62.804 63.200 0.010 0.000 0.759 221 S HN 0.209 nan 8.310 nan 0.000 0.523 222 M N 0.870 120.488 119.600 0.029 0.000 2.556 222 M HA 0.275 4.639 4.480 -0.194 0.000 0.245 222 M C 2.418 178.741 176.300 0.038 0.000 1.128 222 M CA 0.511 55.837 55.300 0.043 0.000 1.069 222 M CB -0.455 32.172 32.600 0.045 0.000 1.469 222 M HN 0.481 nan 8.290 nan 0.000 0.494 223 A N 1.507 124.340 122.820 0.021 0.000 1.863 223 A HA -0.257 3.946 4.320 -0.194 0.000 0.218 223 A C 2.405 179.966 177.584 -0.039 0.000 1.233 223 A CA 2.644 54.675 52.037 -0.010 0.000 0.655 223 A CB -1.274 17.738 19.000 0.020 0.000 0.839 223 A HN 0.484 nan 8.150 nan 0.000 0.454 224 A N -1.608 121.242 122.820 0.050 0.000 1.869 224 A HA -0.326 3.877 4.320 -0.194 0.000 0.218 224 A C 2.183 179.783 177.584 0.027 0.000 1.203 224 A CA 2.176 54.297 52.037 0.140 0.000 0.638 224 A CB -1.291 17.860 19.000 0.250 0.000 0.831 224 A HN 0.810 nan 8.150 nan 0.000 0.450 225 H N -0.759 118.303 119.070 -0.014 0.000 2.457 225 H HA -0.102 4.337 4.556 -0.194 0.000 0.297 225 H C 1.825 177.065 175.328 -0.147 0.000 1.092 225 H CA 1.853 57.874 56.048 -0.044 0.000 1.309 225 H CB 0.060 29.809 29.762 -0.023 0.000 1.382 225 H HN 0.467 nan 8.280 nan 0.000 0.535 226 T N 0.404 114.838 114.554 -0.200 0.000 2.896 226 T HA -0.031 4.202 4.350 -0.194 0.000 0.263 226 T C 2.255 176.656 174.700 -0.499 0.000 1.050 226 T CA 0.761 62.655 62.100 -0.344 0.000 1.140 226 T CB -0.014 68.682 68.868 -0.288 0.000 0.877 226 T HN 0.310 nan 8.240 nan 0.000 0.457 227 M N 0.828 120.093 119.600 -0.560 0.000 2.213 227 M HA -0.063 4.301 4.480 -0.194 0.000 0.263 227 M C 2.399 178.221 176.300 -0.796 0.000 1.062 227 M CA 1.390 56.241 55.300 -0.749 0.000 1.105 227 M CB -0.195 31.758 32.600 -1.078 0.000 1.385 227 M HN 0.078 nan 8.290 nan 0.000 0.417 228 K N 0.522 120.467 120.400 -0.759 0.000 2.029 228 K HA -0.157 4.047 4.320 -0.194 0.000 0.205 228 K C 1.841 178.244 176.600 -0.329 0.000 1.042 228 K CA 1.472 57.504 56.287 -0.424 0.000 0.949 228 K CB -0.094 32.315 32.500 -0.152 0.000 0.740 228 K HN 0.023 nan 8.250 nan 0.000 0.442 229 E N 0.973 120.919 120.200 -0.423 0.000 2.085 229 E HA -0.138 4.095 4.350 -0.194 0.000 0.194 229 E C 1.500 177.933 176.600 -0.277 0.000 0.994 229 E CA 1.596 57.778 56.400 -0.363 0.000 0.801 229 E CB 0.182 29.570 29.700 -0.520 0.000 0.743 229 E HN 0.130 nan 8.360 nan 0.000 0.453 230 K N 0.052 120.240 120.400 -0.353 0.000 2.367 230 K HA 0.100 4.303 4.320 -0.194 0.000 0.194 230 K C -0.052 176.370 176.600 -0.296 0.000 1.027 230 K CA 0.087 56.167 56.287 -0.344 0.000 1.075 230 K CB 0.536 32.672 32.500 -0.606 0.000 0.845 230 K HN 0.094 nan 8.250 nan 0.000 0.529 231 Q N 0.982 120.607 119.800 -0.292 0.000 2.439 231 Q HA -0.188 4.036 4.340 -0.194 0.000 0.325 231 Q C 0.116 175.988 176.000 -0.213 0.000 1.372 231 Q CA 0.565 56.236 55.803 -0.221 0.000 0.909 231 Q CB -2.356 26.303 28.738 -0.130 0.000 1.167 231 Q HN 0.603 nan 8.270 nan 0.000 0.418 232 I N -2.891 117.504 120.570 -0.292 0.000 2.892 232 I HA 0.038 4.092 4.170 -0.194 0.000 0.287 232 I C 1.204 177.242 176.117 -0.133 0.000 1.205 232 I CA 0.468 61.626 61.300 -0.237 0.000 1.409 232 I CB 0.802 38.635 38.000 -0.278 0.000 1.367 232 I HN 0.030 nan 8.210 nan 0.000 0.597 233 S N 3.742 119.397 115.700 -0.074 0.000 2.439 233 S HA 0.463 4.816 4.470 -0.194 0.000 0.224 233 S C 0.646 175.265 174.600 0.031 0.000 1.029 233 S CA 0.407 58.606 58.200 -0.002 0.000 0.946 233 S CB -0.064 63.163 63.200 0.044 0.000 0.797 233 S HN 0.985 nan 8.310 nan 0.000 0.504 234 A N 0.297 123.126 122.820 0.016 0.000 2.536 234 A HA 0.706 4.909 4.320 -0.194 0.000 0.293 234 A C -1.874 175.715 177.584 0.008 0.000 1.119 234 A CA -0.608 51.452 52.037 0.038 0.000 0.654 234 A CB 0.871 19.999 19.000 0.214 0.000 1.291 234 A HN 0.091 nan 8.150 nan 0.000 0.439 235 V N 0.941 120.840 119.914 -0.025 0.000 2.525 235 V HA 0.579 4.582 4.120 -0.194 0.000 0.299 235 V C -0.799 175.176 176.094 -0.198 0.000 1.034 235 V CA -0.183 62.069 62.300 -0.080 0.000 0.863 235 V CB 1.418 33.220 31.823 -0.034 0.000 0.999 235 V HN 0.765 nan 8.190 nan 0.000 0.423 236 I N 6.337 126.872 120.570 -0.058 0.000 2.498 236 I HA 0.819 4.873 4.170 -0.194 0.000 0.290 236 I C -0.827 175.233 176.117 -0.095 0.000 1.032 236 I CA -0.614 60.670 61.300 -0.026 0.000 1.073 236 I CB 1.836 39.973 38.000 0.229 0.000 1.251 236 I HN 0.578 nan 8.210 nan 0.000 0.426 237 V N 3.842 123.661 119.914 -0.158 0.000 3.130 237 V HA 0.907 4.911 4.120 -0.194 0.000 0.310 237 V C 0.067 176.144 176.094 -0.028 0.000 1.158 237 V CA -0.279 61.980 62.300 -0.069 0.000 1.029 237 V CB 1.093 32.891 31.823 -0.041 0.000 1.057 237 V HN 0.745 nan 8.190 nan 0.000 0.436 238 G N 0.121 108.925 108.800 0.007 0.000 2.574 238 G HA2 0.916 4.760 3.960 -0.194 0.000 0.248 238 G HA3 0.916 4.760 3.960 -0.194 0.000 0.248 238 G C -0.232 174.672 174.900 0.007 0.000 1.422 238 G CA -0.282 44.820 45.100 0.003 0.000 1.051 238 G HN 2.024 nan 8.290 nan 0.000 0.560 239 A N -2.076 120.736 122.820 -0.014 0.000 2.608 239 A HA 0.605 4.809 4.320 -0.194 0.000 0.292 239 A C -0.408 177.139 177.584 -0.062 0.000 1.066 239 A CA -0.349 51.665 52.037 -0.039 0.000 0.676 239 A CB 1.100 20.027 19.000 -0.121 0.000 1.277 239 A HN 0.388 nan 8.150 nan 0.000 0.413 240 D N -0.201 120.148 120.400 -0.085 0.000 2.423 240 D HA 0.175 4.698 4.640 -0.194 0.000 0.212 240 D C 0.311 176.488 176.300 -0.205 0.000 1.060 240 D CA 0.721 54.631 54.000 -0.150 0.000 0.872 240 D CB 0.681 41.315 40.800 -0.276 0.000 1.012 240 D HN 0.496 nan 8.370 nan 0.000 0.503 241 R N 0.431 120.804 120.500 -0.212 0.000 2.764 241 R HA 0.316 4.540 4.340 -0.194 0.000 0.250 241 R C -1.967 174.188 176.300 -0.241 0.000 1.122 241 R CA -0.362 55.604 56.100 -0.222 0.000 1.022 241 R CB 1.081 31.263 30.300 -0.197 0.000 1.266 241 R HN -0.157 nan 8.270 nan 0.000 0.454 242 I N 3.617 123.991 120.570 -0.326 0.000 2.406 242 I HA 0.465 4.518 4.170 -0.194 0.000 0.290 242 I C 0.581 176.595 176.117 -0.172 0.000 0.999 242 I CA -0.783 60.309 61.300 -0.347 0.000 1.124 242 I CB 1.907 39.435 38.000 -0.788 0.000 1.289 242 I HN 0.714 nan 8.210 nan 0.000 0.441 243 A N 5.821 128.591 122.820 -0.082 0.000 2.313 243 A HA 0.200 4.403 4.320 -0.194 0.000 0.261 243 A C 1.331 178.947 177.584 0.053 0.000 1.090 243 A CA -0.318 51.711 52.037 -0.013 0.000 0.807 243 A CB 0.371 19.371 19.000 0.001 0.000 1.055 243 A HN 0.890 nan 8.150 nan 0.000 0.492 244 K N 0.206 120.641 120.400 0.059 0.000 2.360 244 K HA -0.173 4.031 4.320 -0.194 0.000 0.201 244 K C 0.764 177.427 176.600 0.104 0.000 1.046 244 K CA 1.798 58.138 56.287 0.088 0.000 0.940 244 K CB -0.138 32.387 32.500 0.042 0.000 0.748 244 K HN 0.817 nan 8.250 nan 0.000 0.465 245 N N -1.301 117.455 118.700 0.093 0.000 2.205 245 N HA 0.032 4.656 4.740 -0.194 0.000 0.201 245 N C 1.002 176.572 175.510 0.100 0.000 1.128 245 N CA 0.868 53.967 53.050 0.082 0.000 0.867 245 N CB 0.905 39.461 38.487 0.115 0.000 0.996 245 N HN 0.254 nan 8.380 nan 0.000 0.503 246 G N 0.147 109.007 108.800 0.100 0.000 2.238 246 G HA2 -0.221 3.622 3.960 -0.194 0.000 0.217 246 G HA3 -0.221 3.622 3.960 -0.194 0.000 0.217 246 G C -0.782 174.135 174.900 0.028 0.000 0.996 246 G CA -0.086 45.008 45.100 -0.011 0.000 0.632 246 G HN 0.379 nan 8.290 nan 0.000 0.503 247 D N 2.338 122.799 120.400 0.102 0.000 2.472 247 D HA 0.435 4.959 4.640 -0.194 0.000 0.248 247 D C 0.921 177.196 176.300 -0.042 0.000 1.174 247 D CA 1.460 55.481 54.000 0.034 0.000 0.883 247 D CB 1.007 41.822 40.800 0.026 0.000 1.149 247 D HN 0.528 nan 8.370 nan 0.000 0.488 248 T N -0.769 113.758 114.554 -0.045 0.000 2.770 248 T HA 0.688 4.921 4.350 -0.194 0.000 0.283 248 T C -0.174 174.502 174.700 -0.039 0.000 0.988 248 T CA -1.129 60.932 62.100 -0.066 0.000 0.957 248 T CB 1.575 70.420 68.868 -0.039 0.000 0.930 248 T HN 0.260 nan 8.240 nan 0.000 0.443 249 A N 3.689 126.468 122.820 -0.069 0.000 2.289 249 A HA 0.732 4.935 4.320 -0.194 0.000 0.298 249 A C 0.098 177.688 177.584 0.011 0.000 1.208 249 A CA -0.647 51.365 52.037 -0.042 0.000 0.845 249 A CB 0.146 19.071 19.000 -0.125 0.000 1.125 249 A HN 0.940 nan 8.150 nan 0.000 0.517 250 N N 0.772 119.566 118.700 0.158 0.000 3.157 250 N HA 0.401 5.025 4.740 -0.194 0.000 0.291 250 N C -0.753 175.002 175.510 0.408 0.000 1.515 250 N CA -0.734 52.467 53.050 0.251 0.000 0.807 250 N CB 0.924 39.514 38.487 0.172 0.000 1.672 250 N HN 0.443 nan 8.380 nan 0.000 0.592 251 K N 0.699 121.261 120.400 0.271 0.000 2.561 251 K HA 0.090 4.293 4.320 -0.194 0.000 0.280 251 K C -0.287 176.322 176.600 0.016 0.000 0.975 251 K CA -0.006 56.299 56.287 0.029 0.000 1.024 251 K CB -0.192 32.306 32.500 -0.003 0.000 0.883 251 K HN 0.509 nan 8.250 nan 0.000 0.496 252 I N 3.755 124.253 120.570 -0.120 0.000 2.752 252 I HA 0.187 4.240 4.170 -0.194 0.000 0.289 252 I C 1.202 177.322 176.117 0.005 0.000 1.197 252 I CA 2.206 63.478 61.300 -0.046 0.000 1.432 252 I CB 0.170 38.091 38.000 -0.131 0.000 1.359 252 I HN 0.852 nan 8.210 nan 0.000 0.571 253 G N 3.736 112.576 108.800 0.066 0.000 2.436 253 G HA2 -0.295 3.549 3.960 -0.194 0.000 0.204 253 G HA3 -0.295 3.549 3.960 -0.194 0.000 0.204 253 G C 0.996 175.963 174.900 0.113 0.000 1.026 253 G CA 0.206 45.347 45.100 0.069 0.000 0.658 253 G HN 0.589 nan 8.290 nan 0.000 0.499 254 T N 0.657 115.305 114.554 0.157 0.000 2.653 254 T HA -0.239 3.995 4.350 -0.194 0.000 0.268 254 T C 1.808 176.624 174.700 0.192 0.000 1.035 254 T CA 2.152 64.395 62.100 0.239 0.000 1.154 254 T CB -0.337 68.695 68.868 0.272 0.000 0.862 254 T HN 0.567 nan 8.240 nan 0.000 0.441 255 Y N 2.007 122.316 120.300 0.014 0.000 2.274 255 Y HA 0.015 4.448 4.550 -0.194 0.000 0.290 255 Y C 2.429 178.281 175.900 -0.080 0.000 1.145 255 Y CA 0.850 58.913 58.100 -0.062 0.000 1.203 255 Y CB -0.913 37.534 38.460 -0.022 0.000 0.984 255 Y HN 0.168 nan 8.280 nan 0.000 0.533 256 G N -0.335 108.396 108.800 -0.114 0.000 2.421 256 G HA2 -0.187 3.656 3.960 -0.194 0.000 0.217 256 G HA3 -0.187 3.656 3.960 -0.194 0.000 0.217 256 G C 1.530 176.355 174.900 -0.124 0.000 1.143 256 G CA 0.770 45.749 45.100 -0.202 0.000 0.784 256 G HN 0.399 nan 8.290 nan 0.000 0.541 257 L N 1.125 122.333 121.223 -0.024 0.000 2.072 257 L HA 0.228 4.451 4.340 -0.194 0.000 0.205 257 L C 3.149 179.989 176.870 -0.050 0.000 1.079 257 L CA 1.659 56.539 54.840 0.067 0.000 0.752 257 L CB -0.593 41.617 42.059 0.251 0.000 0.906 257 L HN 0.243 nan 8.230 nan 0.000 0.436 258 A N -0.727 121.839 122.820 -0.422 0.000 1.902 258 A HA -0.184 4.019 4.320 -0.194 0.000 0.217 258 A C 2.296 179.638 177.584 -0.403 0.000 1.181 258 A CA 1.861 53.328 52.037 -0.950 0.000 0.623 258 A CB -0.744 17.502 19.000 -1.258 0.000 0.818 258 A HN 0.397 nan 8.150 nan 0.000 0.443 259 I N -0.994 119.387 120.570 -0.315 0.000 2.439 259 I HA -0.183 3.870 4.170 -0.194 0.000 0.251 259 I C 2.144 178.183 176.117 -0.130 0.000 1.139 259 I CA 0.545 61.704 61.300 -0.234 0.000 1.438 259 I CB -0.046 37.755 38.000 -0.332 0.000 1.085 259 I HN 0.228 nan 8.210 nan 0.000 0.427 260 L N 0.361 121.539 121.223 -0.075 0.000 2.072 260 L HA -0.088 4.135 4.340 -0.194 0.000 0.205 260 L C 2.616 179.588 176.870 0.169 0.000 1.079 260 L CA 1.970 56.847 54.840 0.062 0.000 0.752 260 L CB -1.073 41.051 42.059 0.109 0.000 0.906 260 L HN 0.181 nan 8.230 nan 0.000 0.436 261 A N -0.527 122.360 122.820 0.113 0.000 1.902 261 A HA -0.261 3.943 4.320 -0.194 0.000 0.217 261 A C 2.245 179.896 177.584 0.112 0.000 1.181 261 A CA 1.925 54.056 52.037 0.157 0.000 0.623 261 A CB -0.824 18.303 19.000 0.213 0.000 0.818 261 A HN 0.557 nan 8.150 nan 0.000 0.443 262 N N 0.663 119.378 118.700 0.024 0.000 2.120 262 N HA -0.164 4.460 4.740 -0.194 0.000 0.188 262 N C 1.905 177.405 175.510 -0.016 0.000 1.024 262 N CA 1.761 54.810 53.050 -0.001 0.000 0.852 262 N CB -0.328 38.134 38.487 -0.042 0.000 1.003 262 N HN 0.357 nan 8.380 nan 0.000 0.424 263 A N 0.079 122.865 122.820 -0.057 0.000 1.908 263 A HA -0.094 4.110 4.320 -0.194 0.000 0.218 263 A C 1.678 179.130 177.584 -0.220 0.000 1.181 263 A CA 1.026 52.959 52.037 -0.174 0.000 0.627 263 A CB -0.857 17.976 19.000 -0.279 0.000 0.818 263 A HN 0.353 nan 8.150 nan 0.000 0.445 264 F N -0.697 119.231 119.950 -0.035 0.000 2.797 264 F HA 0.168 4.577 4.527 -0.195 0.000 0.302 264 F C 0.685 176.470 175.800 -0.026 0.000 1.130 264 F CA 0.271 58.251 58.000 -0.034 0.000 1.387 264 F CB -0.287 38.689 39.000 -0.040 0.000 1.107 264 F HN 0.343 nan 8.300 nan 0.000 0.577 265 D N 1.286 121.753 120.400 0.111 0.000 2.689 265 D HA -0.241 4.283 4.640 -0.194 0.000 0.237 265 D C -0.348 175.998 176.300 0.076 0.000 1.148 265 D CA 0.422 54.464 54.000 0.069 0.000 0.656 265 D CB -1.066 39.761 40.800 0.045 0.000 1.050 265 D HN 0.249 nan 8.370 nan 0.000 0.426 266 I N 0.977 121.600 120.570 0.089 0.000 2.354 266 I HA 0.344 4.398 4.170 -0.194 0.000 0.292 266 I C -1.664 174.456 176.117 0.004 0.000 0.989 266 I CA -2.125 59.203 61.300 0.047 0.000 1.188 266 I CB 1.579 39.606 38.000 0.045 0.000 1.342 266 I HN -0.048 nan 8.210 nan 0.000 0.457 267 P HA -0.037 nan 4.420 nan 0.000 0.265 267 P C -1.008 176.066 177.300 -0.378 0.000 1.193 267 P CA 0.213 63.144 63.100 -0.281 0.000 0.765 267 P CB 0.532 31.964 31.700 -0.447 0.000 0.823 268 F N 4.006 123.681 119.950 -0.459 0.000 2.426 268 F HA 0.512 4.921 4.527 -0.197 0.000 0.348 268 F C -1.064 174.578 175.800 -0.263 0.000 1.124 268 F CA -0.752 57.086 58.000 -0.271 0.000 1.008 268 F CB 0.669 39.626 39.000 -0.071 0.000 1.139 268 F HN 0.083 nan 8.300 nan 0.000 0.452 269 F N 5.120 124.909 119.950 -0.267 0.000 2.520 269 F HA 0.634 5.045 4.527 -0.194 0.000 0.322 269 F C -0.681 174.975 175.800 -0.240 0.000 1.103 269 F CA -1.429 56.492 58.000 -0.131 0.000 0.926 269 F CB 1.758 40.738 39.000 -0.034 0.000 1.154 269 F HN 0.053 nan 8.300 nan 0.000 0.453 270 V N 2.587 122.579 119.914 0.130 0.000 2.495 270 V HA 0.834 4.837 4.120 -0.194 0.000 0.298 270 V C -0.353 175.755 176.094 0.023 0.000 1.031 270 V CA -0.879 61.441 62.300 0.034 0.000 0.871 270 V CB 1.432 33.286 31.823 0.051 0.000 0.988 270 V HN 0.897 nan 8.190 nan 0.000 0.432 271 A N 3.933 126.748 122.820 -0.008 0.000 2.330 271 A HA 1.014 5.217 4.320 -0.194 0.000 0.313 271 A C -0.262 177.312 177.584 -0.017 0.000 1.124 271 A CA -0.093 51.935 52.037 -0.015 0.000 0.774 271 A CB 1.497 20.475 19.000 -0.037 0.000 1.198 271 A HN 1.760 nan 8.150 nan 0.000 0.465 272 A N 3.536 126.362 122.820 0.010 0.000 2.583 272 A HA 0.793 4.997 4.320 -0.194 0.000 0.298 272 A C -3.326 174.318 177.584 0.101 0.000 1.055 272 A CA -0.996 51.043 52.037 0.004 0.000 0.714 272 A CB 1.068 20.010 19.000 -0.097 0.000 1.277 272 A HN 0.587 nan 8.150 nan 0.000 0.406 273 P HA 0.306 nan 4.420 nan 0.000 0.275 273 P C 0.536 177.940 177.300 0.174 0.000 1.266 273 P CA -0.342 62.791 63.100 0.056 0.000 0.793 273 P CB 0.610 32.292 31.700 -0.030 0.000 1.074 274 L N 1.094 122.345 121.223 0.048 0.000 2.079 274 L HA -0.202 4.021 4.340 -0.194 0.000 0.210 274 L C 2.737 179.672 176.870 0.108 0.000 1.081 274 L CA 2.575 57.466 54.840 0.085 0.000 0.752 274 L CB -1.973 39.995 42.059 -0.153 0.000 0.896 274 L HN 0.476 nan 8.230 nan 0.000 0.433 275 S N -2.633 112.890 115.700 -0.294 0.000 2.465 275 S HA -0.174 4.179 4.470 -0.194 0.000 0.241 275 S C 1.637 175.874 174.600 -0.605 0.000 1.000 275 S CA 1.614 59.237 58.200 -0.961 0.000 0.964 275 S CB -0.754 61.547 63.200 -1.498 0.000 0.763 275 S HN 0.480 nan 8.310 nan 0.000 0.512 276 T N 0.935 115.359 114.554 -0.217 0.000 3.086 276 T HA 0.371 4.604 4.350 -0.194 0.000 0.250 276 T C -0.059 174.532 174.700 -0.181 0.000 1.074 276 T CA -0.252 61.731 62.100 -0.194 0.000 0.988 276 T CB -0.252 68.498 68.868 -0.196 0.000 0.988 276 T HN 0.348 nan 8.240 nan 0.000 0.530 277 F N 2.116 122.005 119.950 -0.101 0.000 2.375 277 F HA 0.396 4.850 4.527 -0.122 0.000 0.333 277 F C 0.700 176.435 175.800 -0.109 0.000 1.104 277 F CA -0.819 57.161 58.000 -0.033 0.000 1.149 277 F CB 0.730 39.830 39.000 0.168 0.000 1.190 277 F HN -0.099 nan 8.300 nan 0.000 0.533 278 D N 1.376 121.803 120.400 0.044 0.000 2.375 278 D HA 0.073 4.596 4.640 -0.194 0.000 0.259 278 D C 0.749 177.024 176.300 -0.041 0.000 1.235 278 D CA -0.099 53.882 54.000 -0.031 0.000 0.924 278 D CB 1.198 41.969 40.800 -0.048 0.000 1.143 278 D HN 0.678 nan 8.370 nan 0.000 0.529 279 T N 0.498 114.974 114.554 -0.130 0.000 3.085 279 T HA -0.112 4.121 4.350 -0.194 0.000 0.263 279 T C 1.365 176.017 174.700 -0.079 0.000 1.127 279 T CA 0.643 62.663 62.100 -0.134 0.000 1.103 279 T CB -0.040 68.651 68.868 -0.295 0.000 0.921 279 T HN 0.433 nan 8.240 nan 0.000 0.510 280 K N 0.723 121.083 120.400 -0.066 0.000 2.393 280 K HA 0.326 4.529 4.320 -0.194 0.000 0.193 280 K C -0.016 176.568 176.600 -0.025 0.000 1.026 280 K CA -0.232 56.029 56.287 -0.042 0.000 1.064 280 K CB 0.328 32.805 32.500 -0.039 0.000 0.833 280 K HN 0.220 nan 8.250 nan 0.000 0.521 281 V N 2.805 122.704 119.914 -0.024 0.000 2.364 281 V HA 0.129 4.132 4.120 -0.194 0.000 0.272 281 V C 0.762 176.854 176.094 -0.004 0.000 1.036 281 V CA -0.546 61.743 62.300 -0.017 0.000 0.880 281 V CB 1.291 33.098 31.823 -0.026 0.000 0.991 281 V HN 0.209 nan 8.190 nan 0.000 0.460 282 K N 2.830 123.231 120.400 0.002 0.000 2.026 282 K HA -0.059 4.145 4.320 -0.194 0.000 0.208 282 K C 0.731 177.348 176.600 0.028 0.000 1.048 282 K CA 1.691 57.987 56.287 0.015 0.000 0.929 282 K CB 0.020 32.529 32.500 0.015 0.000 0.713 282 K HN 0.939 nan 8.250 nan 0.000 0.439 283 C N -4.607 114.705 119.300 0.020 0.000 3.236 283 C HA 0.654 4.997 4.460 -0.194 0.000 0.312 283 C C 1.761 176.751 174.990 0.000 0.000 1.374 283 C CA -0.815 58.220 59.018 0.029 0.000 1.455 283 C CB 0.989 28.751 27.740 0.036 0.000 1.834 283 C HN 0.404 nan 8.230 nan 0.000 0.460 284 G N 0.340 109.135 108.800 -0.008 0.000 2.450 284 G HA2 0.066 3.910 3.960 -0.194 0.000 0.220 284 G HA3 0.066 3.910 3.960 -0.194 0.000 0.220 284 G C 1.570 176.443 174.900 -0.046 0.000 1.130 284 G CA 1.356 46.431 45.100 -0.042 0.000 0.760 284 G HN 1.605 nan 8.290 nan 0.000 0.557 285 A N 0.616 123.415 122.820 -0.035 0.000 2.076 285 A HA -0.039 4.165 4.320 -0.194 0.000 0.220 285 A C 1.819 179.390 177.584 -0.021 0.000 1.160 285 A CA 1.977 53.996 52.037 -0.030 0.000 0.653 285 A CB -0.230 18.759 19.000 -0.020 0.000 0.801 285 A HN 0.311 nan 8.150 nan 0.000 0.455 286 D N -0.937 119.452 120.400 -0.020 0.000 2.349 286 D HA 0.224 4.748 4.640 -0.194 0.000 0.214 286 D C 0.034 176.318 176.300 -0.027 0.000 1.063 286 D CA 0.019 54.009 54.000 -0.017 0.000 0.847 286 D CB 0.093 40.886 40.800 -0.013 0.000 0.933 286 D HN 0.436 nan 8.370 nan 0.000 0.513 287 I N 1.899 122.446 120.570 -0.039 0.000 2.352 287 I HA 0.196 4.249 4.170 -0.194 0.000 0.290 287 I C -2.042 174.043 176.117 -0.052 0.000 1.036 287 I CA -2.001 59.264 61.300 -0.059 0.000 1.336 287 I CB 0.951 38.902 38.000 -0.083 0.000 1.407 287 I HN -0.295 nan 8.210 nan 0.000 0.497 288 P HA 0.125 nan 4.420 nan 0.000 0.267 288 P C -0.752 176.520 177.300 -0.046 0.000 1.209 288 P CA 0.020 63.097 63.100 -0.037 0.000 0.763 288 P CB 0.316 31.993 31.700 -0.038 0.000 0.816 289 I N 2.929 123.505 120.570 0.008 0.000 2.312 289 I HA 0.205 4.259 4.170 -0.194 0.000 0.290 289 I C 0.915 177.094 176.117 0.102 0.000 1.008 289 I CA -0.717 60.623 61.300 0.066 0.000 1.226 289 I CB 0.718 38.771 38.000 0.089 0.000 1.371 289 I HN 0.436 nan 8.210 nan 0.000 0.468 290 E N 6.605 126.912 120.200 0.178 0.000 2.360 290 E HA 0.132 4.366 4.350 -0.194 0.000 0.269 290 E C -0.708 175.955 176.600 0.105 0.000 1.022 290 E CA -0.155 56.341 56.400 0.159 0.000 0.887 290 E CB 0.925 30.769 29.700 0.240 0.000 0.990 290 E HN 0.514 nan 8.360 nan 0.000 0.426 291 E N 4.127 124.354 120.200 0.045 0.000 2.185 291 E HA 0.259 4.492 4.350 -0.194 0.000 0.261 291 E C -0.702 175.893 176.600 -0.009 0.000 0.879 291 E CA -0.572 55.819 56.400 -0.016 0.000 0.756 291 E CB 1.501 31.209 29.700 0.013 0.000 1.152 291 E HN 0.437 nan 8.360 nan 0.000 0.416 292 R N 1.323 121.797 120.500 -0.043 0.000 2.607 292 R HA 0.150 4.374 4.340 -0.194 0.000 0.261 292 R C 0.023 176.309 176.300 -0.023 0.000 1.051 292 R CA -0.907 55.176 56.100 -0.029 0.000 1.110 292 R CB 0.588 30.859 30.300 -0.050 0.000 1.158 292 R HN 0.479 nan 8.270 nan 0.000 0.543 293 D N 2.605 123.000 120.400 -0.009 0.000 2.752 293 D HA -0.080 4.443 4.640 -0.194 0.000 0.225 293 D C -1.249 175.045 176.300 -0.010 0.000 1.104 293 D CA -0.653 53.346 54.000 -0.001 0.000 0.832 293 D CB 0.879 41.679 40.800 0.001 0.000 1.161 293 D HN 0.262 nan 8.370 nan 0.000 0.505 294 P HA -0.148 nan 4.420 nan 0.000 0.218 294 P C 0.843 178.141 177.300 -0.003 0.000 1.149 294 P CA 0.730 63.830 63.100 0.001 0.000 0.817 294 P CB 0.348 32.059 31.700 0.019 0.000 0.785 295 E N 0.263 120.462 120.200 -0.001 0.000 2.455 295 E HA -0.179 4.055 4.350 -0.194 0.000 0.202 295 E C 1.907 178.500 176.600 -0.012 0.000 1.045 295 E CA 0.605 57.003 56.400 -0.003 0.000 0.872 295 E CB -0.365 29.335 29.700 -0.000 0.000 0.792 295 E HN 0.489 nan 8.360 nan 0.000 0.542 296 E N -0.067 120.121 120.200 -0.020 0.000 2.051 296 E HA -0.134 4.099 4.350 -0.194 0.000 0.192 296 E C 1.845 178.427 176.600 -0.030 0.000 0.991 296 E CA 1.160 57.542 56.400 -0.031 0.000 0.799 296 E CB 0.279 29.951 29.700 -0.047 0.000 0.748 296 E HN 0.036 nan 8.360 nan 0.000 0.449 297 V N 0.510 120.408 119.914 -0.027 0.000 2.788 297 V HA -0.082 3.921 4.120 -0.194 0.000 0.251 297 V C 2.015 178.103 176.094 -0.009 0.000 1.068 297 V CA 1.252 63.540 62.300 -0.021 0.000 1.090 297 V CB -0.328 31.484 31.823 -0.017 0.000 0.710 297 V HN 0.183 nan 8.190 nan 0.000 0.467 298 R N -0.260 120.237 120.500 -0.005 0.000 2.200 298 R HA 0.099 4.323 4.340 -0.194 0.000 0.208 298 R C 1.239 177.537 176.300 -0.004 0.000 1.033 298 R CA 0.379 56.478 56.100 -0.001 0.000 1.000 298 R CB 0.243 30.544 30.300 0.003 0.000 0.906 298 R HN 0.555 nan 8.270 nan 0.000 0.462 299 Q N 0.370 120.166 119.800 -0.007 0.000 2.668 299 Q HA 0.471 4.694 4.340 -0.194 0.000 0.298 299 Q C -1.650 174.342 176.000 -0.013 0.000 1.071 299 Q CA -0.798 55.000 55.803 -0.008 0.000 0.789 299 Q CB 2.173 30.907 28.738 -0.007 0.000 1.497 299 Q HN 0.022 nan 8.270 nan 0.000 0.460 300 I N 0.068 120.630 120.570 -0.013 0.000 2.842 300 I HA 0.219 4.272 4.170 -0.194 0.000 0.297 300 I C -0.716 175.391 176.117 -0.016 0.000 1.380 300 I CA -0.143 61.147 61.300 -0.016 0.000 1.018 300 I CB 2.006 39.997 38.000 -0.015 0.000 1.311 300 I HN 0.869 nan 8.210 nan 0.000 0.439 301 S N 4.529 120.217 115.700 -0.021 0.000 3.246 301 S HA -0.145 4.208 4.470 -0.194 0.000 0.397 301 S C 1.100 175.689 174.600 -0.018 0.000 0.944 301 S CA 1.605 59.791 58.200 -0.023 0.000 1.198 301 S CB -1.636 61.550 63.200 -0.023 0.000 0.874 301 S HN 1.917 nan 8.310 nan 0.000 0.459 302 G N -2.316 106.475 108.800 -0.015 0.000 3.031 302 G HA2 -0.103 3.741 3.960 -0.194 0.000 0.198 302 G HA3 -0.103 3.741 3.960 -0.194 0.000 0.198 302 G C -0.120 174.775 174.900 -0.008 0.000 1.242 302 G CA -0.210 44.883 45.100 -0.012 0.000 0.878 302 G HN 0.984 nan 8.290 nan 0.000 0.493 303 V N 0.668 120.577 119.914 -0.008 0.000 3.155 303 V HA 0.817 4.821 4.120 -0.194 0.000 0.313 303 V C 0.565 176.656 176.094 -0.005 0.000 1.162 303 V CA -1.284 61.013 62.300 -0.005 0.000 1.048 303 V CB 1.668 33.488 31.823 -0.004 0.000 1.092 303 V HN 0.414 nan 8.190 nan 0.000 0.447 304 R N 1.699 122.197 120.500 -0.003 0.000 2.537 304 R HA 0.282 4.505 4.340 -0.194 0.000 0.281 304 R C 0.899 177.198 176.300 -0.002 0.000 0.988 304 R CA 1.026 57.125 56.100 -0.002 0.000 1.077 304 R CB 0.184 30.484 30.300 -0.000 0.000 0.932 304 R HN 1.055 nan 8.270 nan 0.000 0.409 305 T N -0.940 113.613 114.554 -0.002 0.000 3.130 305 T HA 0.602 4.836 4.350 -0.194 0.000 0.288 305 T C -0.020 174.680 174.700 0.000 0.000 0.936 305 T CA 0.089 62.189 62.100 -0.001 0.000 0.897 305 T CB 0.551 69.417 68.868 -0.003 0.000 1.178 305 T HN 0.525 nan 8.240 nan 0.000 0.543 306 A N 1.885 124.706 122.820 0.002 0.000 2.612 306 A HA 0.793 4.996 4.320 -0.194 0.000 0.293 306 A C -3.089 174.498 177.584 0.004 0.000 1.075 306 A CA -1.542 50.497 52.037 0.004 0.000 0.680 306 A CB 0.684 19.688 19.000 0.005 0.000 1.279 306 A HN 0.095 nan 8.150 nan 0.000 0.411 307 P HA 0.168 nan 4.420 nan 0.000 0.269 307 P C 0.841 178.145 177.300 0.007 0.000 1.209 307 P CA 0.154 63.258 63.100 0.006 0.000 0.776 307 P CB 0.902 32.605 31.700 0.006 0.000 0.876 308 S N 1.808 117.511 115.700 0.006 0.000 2.365 308 S HA -0.198 4.156 4.470 -0.194 0.000 0.225 308 S C 1.280 175.885 174.600 0.009 0.000 1.039 308 S CA 2.071 60.276 58.200 0.007 0.000 1.033 308 S CB -0.762 62.442 63.200 0.006 0.000 0.887 308 S HN 0.708 nan 8.310 nan 0.000 0.447 309 N N 0.744 119.450 118.700 0.010 0.000 2.314 309 N HA 0.124 4.747 4.740 -0.194 0.000 0.200 309 N C -0.147 175.372 175.510 0.014 0.000 1.135 309 N CA -0.132 52.925 53.050 0.012 0.000 0.835 309 N CB -0.362 38.131 38.487 0.010 0.000 0.989 309 N HN 0.197 nan 8.380 nan 0.000 0.478 310 V N 1.741 121.663 119.914 0.014 0.000 2.585 310 V HA 0.174 4.177 4.120 -0.194 0.000 0.296 310 V C -2.155 173.953 176.094 0.023 0.000 1.035 310 V CA -1.442 60.868 62.300 0.017 0.000 1.084 310 V CB 0.670 32.503 31.823 0.016 0.000 0.953 310 V HN 0.168 nan 8.190 nan 0.000 0.483 311 P HA 0.350 nan 4.420 nan 0.000 0.279 311 P C -1.147 176.185 177.300 0.053 0.000 1.239 311 P CA 0.076 63.199 63.100 0.038 0.000 0.789 311 P CB 1.158 32.877 31.700 0.033 0.000 0.933 312 V N 1.410 121.367 119.914 0.071 0.000 2.962 312 V HA 0.691 4.695 4.120 -0.194 0.000 0.313 312 V C -1.547 174.650 176.094 0.172 0.000 1.099 312 V CA -0.994 61.364 62.300 0.095 0.000 0.971 312 V CB 2.119 33.973 31.823 0.053 0.000 1.028 312 V HN 0.291 nan 8.190 nan 0.000 0.430 313 F N 4.350 124.302 119.950 0.004 0.000 2.347 313 F HA 0.655 5.066 4.527 -0.194 0.000 0.366 313 F C -0.083 175.719 175.800 0.003 0.000 1.107 313 F CA -1.200 56.804 58.000 0.007 0.000 1.058 313 F CB 1.032 40.037 39.000 0.009 0.000 1.236 313 F HN 0.747 nan 8.300 nan 0.000 0.456 314 N N 7.794 126.340 118.700 -0.256 0.000 3.040 314 N HA 0.342 4.965 4.740 -0.194 0.000 0.305 314 N C -2.947 172.315 175.510 -0.413 0.000 1.611 314 N CA -2.206 50.659 53.050 -0.308 0.000 1.049 314 N CB 0.484 38.891 38.487 -0.133 0.000 1.342 314 N HN 0.212 nan 8.380 nan 0.000 0.497 315 P HA 0.161 nan 4.420 nan 0.000 0.280 315 P C -0.170 176.941 177.300 -0.314 0.000 1.244 315 P CA -0.202 62.623 63.100 -0.459 0.000 0.784 315 P CB 1.777 33.127 31.700 -0.583 0.000 0.913 316 A N 2.874 125.533 122.820 -0.268 0.000 2.275 316 A HA 0.361 4.565 4.320 -0.194 0.000 0.212 316 A C 0.034 177.016 177.584 -1.004 0.000 1.201 316 A CA 0.411 52.102 52.037 -0.577 0.000 0.843 316 A CB -0.534 18.090 19.000 -0.627 0.000 0.873 316 A HN 0.509 nan 8.150 nan 0.000 0.492 317 F N -1.254 118.657 119.950 -0.064 0.000 2.686 317 F HA 0.493 4.906 4.527 -0.190 0.000 0.311 317 F C -0.829 174.954 175.800 -0.028 0.000 1.128 317 F CA -1.203 56.776 58.000 -0.034 0.000 0.946 317 F CB 1.492 40.471 39.000 -0.035 0.000 1.336 317 F HN 0.182 nan 8.300 nan 0.000 0.457 318 D N -0.475 120.037 120.400 0.186 0.000 2.732 318 D HA 0.690 5.213 4.640 -0.194 0.000 0.292 318 D C -1.366 174.939 176.300 0.007 0.000 1.135 318 D CA -0.479 53.573 54.000 0.086 0.000 1.071 318 D CB 1.633 42.517 40.800 0.140 0.000 1.457 318 D HN 0.398 nan 8.370 nan 0.000 0.547 319 I N -0.065 120.392 120.570 -0.188 0.000 2.418 319 I HA 0.318 4.371 4.170 -0.194 0.000 0.287 319 I C -0.658 175.220 176.117 -0.397 0.000 1.008 319 I CA -0.620 60.539 61.300 -0.235 0.000 1.104 319 I CB 2.173 40.036 38.000 -0.229 0.000 1.264 319 I HN 0.246 nan 8.210 nan 0.000 0.438 320 T N 7.771 122.244 114.554 -0.135 0.000 2.753 320 T HA 0.302 4.535 4.350 -0.194 0.000 0.297 320 T C -2.415 172.250 174.700 -0.058 0.000 0.981 320 T CA -1.263 60.816 62.100 -0.035 0.000 0.956 320 T CB 0.815 69.710 68.868 0.045 0.000 0.936 320 T HN 0.321 nan 8.240 nan 0.000 0.463 321 P HA 0.017 nan 4.420 nan 0.000 0.265 321 P C 0.524 177.775 177.300 -0.080 0.000 1.193 321 P CA -0.110 62.920 63.100 -0.116 0.000 0.765 321 P CB 0.522 32.143 31.700 -0.131 0.000 0.823 322 H N 1.827 120.942 119.070 0.075 0.000 2.518 322 H HA -0.177 4.262 4.556 -0.194 0.000 0.292 322 H C 0.677 176.162 175.328 0.262 0.000 1.068 322 H CA 1.949 58.090 56.048 0.155 0.000 1.275 322 H CB -1.271 28.638 29.762 0.244 0.000 1.375 322 H HN 0.400 nan 8.280 nan 0.000 0.563 323 D N 0.395 120.732 120.400 -0.105 0.000 2.347 323 D HA -0.033 4.490 4.640 -0.194 0.000 0.215 323 D C 1.424 177.778 176.300 0.090 0.000 0.976 323 D CA 0.492 54.537 54.000 0.075 0.000 0.884 323 D CB -0.066 40.677 40.800 -0.096 0.000 0.915 323 D HN 0.447 nan 8.370 nan 0.000 0.526 324 L N 0.323 121.575 121.223 0.048 0.000 2.607 324 L HA 0.291 4.514 4.340 -0.194 0.000 0.228 324 L C 0.208 177.125 176.870 0.079 0.000 1.123 324 L CA -0.111 54.733 54.840 0.007 0.000 0.890 324 L CB 0.115 42.114 42.059 -0.099 0.000 1.103 324 L HN 0.080 nan 8.230 nan 0.000 0.468 325 I N -0.669 120.033 120.570 0.220 0.000 2.304 325 I HA 0.103 4.157 4.170 -0.194 0.000 0.291 325 I C 1.101 177.459 176.117 0.400 0.000 1.018 325 I CA -0.040 61.471 61.300 0.352 0.000 1.260 325 I CB 1.786 39.963 38.000 0.295 0.000 1.390 325 I HN -0.035 nan 8.210 nan 0.000 0.475 326 S N 4.073 119.974 115.700 0.333 0.000 2.461 326 S HA 0.175 4.528 4.470 -0.194 0.000 0.228 326 S C 0.796 175.715 174.600 0.531 0.000 1.005 326 S CA 0.367 58.753 58.200 0.310 0.000 0.942 326 S CB 0.140 63.360 63.200 0.033 0.000 0.776 326 S HN 0.923 nan 8.310 nan 0.000 0.514 327 G N 0.420 109.597 108.800 0.628 0.000 2.473 327 G HA2 0.493 4.337 3.960 -0.194 0.000 0.298 327 G HA3 0.493 4.337 3.960 -0.194 0.000 0.298 327 G C -1.749 173.365 174.900 0.358 0.000 1.575 327 G CA -0.990 44.430 45.100 0.532 0.000 0.846 327 G HN 0.161 nan 8.290 nan 0.000 0.585 328 I N 1.124 121.823 120.570 0.215 0.000 2.436 328 I HA 0.417 4.470 4.170 -0.194 0.000 0.289 328 I C -0.768 175.392 176.117 0.071 0.000 1.010 328 I CA -0.854 60.510 61.300 0.107 0.000 1.098 328 I CB 1.910 39.949 38.000 0.065 0.000 1.266 328 I HN 0.205 nan 8.210 nan 0.000 0.434 329 I N 5.779 126.357 120.570 0.014 0.000 2.336 329 I HA 0.417 4.470 4.170 -0.194 0.000 0.292 329 I C 0.666 176.786 176.117 0.006 0.000 0.991 329 I CA 0.024 61.302 61.300 -0.038 0.000 1.227 329 I CB 1.587 39.517 38.000 -0.117 0.000 1.366 329 I HN 0.639 nan 8.210 nan 0.000 0.466 330 T N 0.958 115.506 114.554 -0.011 0.000 2.807 330 T HA 0.388 4.622 4.350 -0.194 0.000 0.277 330 T C 0.904 175.567 174.700 -0.060 0.000 1.006 330 T CA -0.601 61.492 62.100 -0.011 0.000 1.006 330 T CB 1.287 70.125 68.868 -0.050 0.000 1.274 330 T HN 0.602 nan 8.240 nan 0.000 0.569 331 E N 0.374 120.531 120.200 -0.072 0.000 2.204 331 E HA -0.101 4.132 4.350 -0.194 0.000 0.194 331 E C 1.239 177.782 176.600 -0.095 0.000 0.989 331 E CA 0.769 57.124 56.400 -0.076 0.000 0.824 331 E CB -0.187 29.472 29.700 -0.068 0.000 0.756 331 E HN 0.415 nan 8.360 nan 0.000 0.477 332 K N 0.980 121.304 120.400 -0.127 0.000 2.366 332 K HA 0.181 4.385 4.320 -0.194 0.000 0.198 332 K C 1.078 177.611 176.600 -0.112 0.000 1.044 332 K CA 0.863 57.070 56.287 -0.133 0.000 0.973 332 K CB 0.623 33.010 32.500 -0.188 0.000 0.767 332 K HN 0.342 nan 8.250 nan 0.000 0.475 333 G N 0.310 109.048 108.800 -0.103 0.000 2.340 333 G HA2 0.067 3.911 3.960 -0.194 0.000 0.282 333 G HA3 0.067 3.911 3.960 -0.194 0.000 0.282 333 G C -1.562 173.289 174.900 -0.081 0.000 1.312 333 G CA -1.036 44.010 45.100 -0.091 0.000 0.942 333 G HN -0.005 nan 8.290 nan 0.000 0.495 334 I N 1.345 121.869 120.570 -0.077 0.000 2.330 334 I HA 0.420 4.474 4.170 -0.194 0.000 0.289 334 I C 0.579 176.696 176.117 0.001 0.000 1.001 334 I CA -0.386 60.877 61.300 -0.061 0.000 1.193 334 I CB 1.505 39.430 38.000 -0.125 0.000 1.345 334 I HN 0.340 nan 8.210 nan 0.000 0.461 335 M N 4.952 124.600 119.600 0.080 0.000 2.342 335 M HA 0.352 4.716 4.480 -0.194 0.000 0.332 335 M C 0.837 177.294 176.300 0.261 0.000 1.166 335 M CA -0.129 55.269 55.300 0.162 0.000 1.086 335 M CB 1.774 34.534 32.600 0.268 0.000 1.541 335 M HN 0.767 nan 8.290 nan 0.000 0.462 336 T N -1.913 112.722 114.554 0.136 0.000 3.467 336 T HA 0.265 4.498 4.350 -0.194 0.000 0.258 336 T C 1.125 175.665 174.700 -0.266 0.000 0.999 336 T CA 0.363 62.505 62.100 0.070 0.000 1.148 336 T CB -0.749 68.156 68.868 0.062 0.000 1.186 336 T HN 0.682 nan 8.240 nan 0.000 0.401 337 G N 2.104 110.771 108.800 -0.223 0.000 2.311 337 G HA2 0.063 3.906 3.960 -0.194 0.000 0.274 337 G HA3 0.063 3.906 3.960 -0.194 0.000 0.274 337 G C 0.163 174.764 174.900 -0.498 0.000 1.511 337 G CA -0.243 44.689 45.100 -0.280 0.000 1.041 337 G HN 0.735 nan 8.290 nan 0.000 0.527 338 N N 0.263 118.787 118.700 -0.293 0.000 2.411 338 N HA -0.033 4.590 4.740 -0.194 0.000 0.282 338 N C 0.753 176.130 175.510 -0.222 0.000 1.322 338 N CA -0.166 52.727 53.050 -0.262 0.000 0.943 338 N CB 0.120 38.532 38.487 -0.125 0.000 1.266 338 N HN 0.396 nan 8.380 nan 0.000 0.486 339 Y N 2.905 123.158 120.300 -0.078 0.000 2.224 339 Y HA -0.164 4.272 4.550 -0.189 0.000 0.289 339 Y C 2.031 177.920 175.900 -0.018 0.000 1.146 339 Y CA 1.047 59.126 58.100 -0.034 0.000 1.182 339 Y CB -0.144 38.294 38.460 -0.038 0.000 0.983 339 Y HN 0.620 nan 8.280 nan 0.000 0.524 340 E N -0.044 120.201 120.200 0.075 0.000 2.118 340 E HA -0.259 3.974 4.350 -0.194 0.000 0.195 340 E C 2.100 178.733 176.600 0.056 0.000 0.992 340 E CA 1.391 57.827 56.400 0.060 0.000 0.804 340 E CB -0.176 29.533 29.700 0.014 0.000 0.741 340 E HN 0.621 nan 8.360 nan 0.000 0.458 341 E N 0.975 121.190 120.200 0.025 0.000 2.107 341 E HA -0.207 4.026 4.350 -0.194 0.000 0.191 341 E C 1.801 178.418 176.600 0.028 0.000 0.982 341 E CA 0.879 57.289 56.400 0.016 0.000 0.809 341 E CB 0.165 29.858 29.700 -0.012 0.000 0.756 341 E HN 0.047 nan 8.360 nan 0.000 0.459 342 E N 0.472 120.697 120.200 0.043 0.000 2.072 342 E HA -0.115 4.118 4.350 -0.194 0.000 0.190 342 E C 1.977 178.608 176.600 0.053 0.000 0.982 342 E CA 0.872 57.301 56.400 0.049 0.000 0.803 342 E CB -0.027 29.732 29.700 0.099 0.000 0.755 342 E HN 0.294 nan 8.360 nan 0.000 0.453 343 I N 1.370 122.013 120.570 0.121 0.000 2.163 343 I HA -0.257 3.797 4.170 -0.194 0.000 0.243 343 I C 1.979 178.213 176.117 0.195 0.000 1.085 343 I CA 1.521 62.909 61.300 0.147 0.000 1.347 343 I CB -1.242 36.904 38.000 0.243 0.000 1.044 343 I HN 0.252 nan 8.210 nan 0.000 0.408 344 E N 0.427 120.714 120.200 0.145 0.000 2.007 344 E HA -0.294 3.939 4.350 -0.194 0.000 0.194 344 E C 2.117 178.774 176.600 0.096 0.000 0.999 344 E CA 1.237 57.719 56.400 0.136 0.000 0.811 344 E CB -0.364 29.380 29.700 0.073 0.000 0.762 344 E HN 0.482 nan 8.360 nan 0.000 0.450 345 Q N 0.447 120.267 119.800 0.034 0.000 2.389 345 Q HA -0.206 4.017 4.340 -0.194 0.000 0.213 345 Q C 2.031 177.997 176.000 -0.057 0.000 0.989 345 Q CA 0.692 56.491 55.803 -0.006 0.000 0.891 345 Q CB 0.024 28.751 28.738 -0.018 0.000 0.923 345 Q HN 0.133 nan 8.270 nan 0.000 0.455 346 L N -0.718 120.442 121.223 -0.105 0.000 2.179 346 L HA 0.042 4.265 4.340 -0.194 0.000 0.208 346 L C 0.212 176.803 176.870 -0.465 0.000 1.096 346 L CA 1.381 56.029 54.840 -0.321 0.000 0.779 346 L CB -0.009 41.757 42.059 -0.487 0.000 0.922 346 L HN 0.112 nan 8.230 nan 0.000 0.443 347 F N 0.017 119.902 119.950 -0.108 0.000 2.753 347 F HA 0.265 4.670 4.527 -0.203 0.000 0.314 347 F C 1.496 177.267 175.800 -0.049 0.000 1.215 347 F CA -0.360 57.591 58.000 -0.081 0.000 1.243 347 F CB -0.160 38.795 39.000 -0.074 0.000 1.400 347 F HN -0.143 nan 8.300 nan 0.000 0.548 348 K N 0.377 120.795 120.400 0.030 0.000 2.155 348 K HA 0.162 4.365 4.320 -0.194 0.000 0.203 348 K C 1.157 177.778 176.600 0.035 0.000 1.052 348 K CA 0.528 56.831 56.287 0.026 0.000 0.948 348 K CB -0.007 32.486 32.500 -0.012 0.000 0.728 348 K HN 0.533 nan 8.250 nan 0.000 0.448 349 G N 0.000 108.819 108.800 0.032 0.000 5.446 349 G HA2 0.000 3.843 3.960 -0.194 0.000 0.244 349 G HA3 0.000 3.843 3.960 -0.194 0.000 0.244 349 G CA 0.000 45.123 45.100 0.039 0.000 0.502 349 G HN 0.000 nan 8.290 nan 0.000 0.925