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 3dwr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSLAVEAVKD FLLKLQDDIC EALEAEDGQA TFVEDKWTXX XXXGGRTRVM DATA SEQUENCE VDGAVIEKGG VNFSHVYXXX XXXXXXXXXX XXXGCNFEAM GVSLVIHPKN DATA SEQUENCE PHVPTSHANV RLFVAEXXXX XPVWWFGGGF DLTPYYAVEE DCRDFHQVAQ DATA SEQUENCE DLCKPFGADV YARFKGWCDE YFFIPYRNEA RGIGGLFFDD LNEWPFEKCF DATA SEQUENCE EFVQAVGKGY MDAYIPIVNR RKNTPYTEQQ VEFQEFRRGR YAEFNLVIDR DATA SEQUENCE GTKFGLQSGG RTESILISLP PRARWGYNWQ PEPGTPEARL TEYFLTKRQW DATA SEQUENCE V 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 0.000 176.159 176.300 -0.235 0.000 1.140 1 M CA 0.000 55.120 55.300 -0.300 0.000 0.988 1 M CB 0.000 32.265 32.600 -0.559 0.000 1.302 2 S N 0.767 116.386 115.700 -0.134 0.000 2.368 2 S HA -0.029 4.437 4.470 -0.007 0.000 0.225 2 S C 1.688 176.236 174.600 -0.086 0.000 1.030 2 S CA 1.308 59.455 58.200 -0.088 0.000 0.999 2 S CB -0.031 63.141 63.200 -0.047 0.000 0.844 2 S HN 0.514 nan 8.310 nan 0.000 0.459 3 L N 0.972 122.143 121.223 -0.087 0.000 2.056 3 L HA -0.100 4.236 4.340 -0.007 0.000 0.207 3 L C 2.792 179.612 176.870 -0.084 0.000 1.078 3 L CA 1.160 55.962 54.840 -0.064 0.000 0.749 3 L CB -0.710 41.322 42.059 -0.046 0.000 0.901 3 L HN 0.316 nan 8.230 nan 0.000 0.433 4 A N -0.255 122.464 122.820 -0.169 0.000 1.902 4 A HA -0.132 4.183 4.320 -0.007 0.000 0.217 4 A C 2.325 179.793 177.584 -0.194 0.000 1.181 4 A CA 1.671 53.573 52.037 -0.225 0.000 0.623 4 A CB -0.767 17.874 19.000 -0.598 0.000 0.818 4 A HN 0.187 nan 8.150 nan 0.000 0.443 5 V N 0.238 120.022 119.914 -0.216 0.000 2.427 5 V HA -0.183 3.933 4.120 -0.007 0.000 0.248 5 V C 2.503 178.534 176.094 -0.106 0.000 1.051 5 V CA 1.992 64.206 62.300 -0.143 0.000 1.048 5 V CB -0.670 31.071 31.823 -0.136 0.000 0.666 5 V HN 0.498 nan 8.190 nan 0.000 0.456 6 E N 0.330 120.484 120.200 -0.076 0.000 2.150 6 E HA -0.130 4.216 4.350 -0.007 0.000 0.193 6 E C 2.363 178.955 176.600 -0.013 0.000 0.985 6 E CA 1.343 57.718 56.400 -0.042 0.000 0.814 6 E CB -0.403 29.284 29.700 -0.021 0.000 0.752 6 E HN 0.571 nan 8.360 nan 0.000 0.466 7 A N 0.954 123.772 122.820 -0.004 0.000 1.902 7 A HA -0.138 4.177 4.320 -0.007 0.000 0.217 7 A C 2.588 180.222 177.584 0.083 0.000 1.181 7 A CA 1.391 53.479 52.037 0.086 0.000 0.623 7 A CB -0.591 18.498 19.000 0.148 0.000 0.818 7 A HN 0.136 nan 8.150 nan 0.000 0.443 8 V N 0.268 120.068 119.914 -0.190 0.000 2.358 8 V HA -0.252 3.863 4.120 -0.007 0.000 0.246 8 V C 2.521 178.686 176.094 0.120 0.000 1.047 8 V CA 2.277 64.454 62.300 -0.205 0.000 1.035 8 V CB -0.652 31.008 31.823 -0.272 0.000 0.658 8 V HN 0.661 nan 8.190 nan 0.000 0.452 9 K N 0.012 120.423 120.400 0.017 0.000 2.032 9 K HA -0.256 4.060 4.320 -0.007 0.000 0.209 9 K C 1.859 178.447 176.600 -0.020 0.000 1.048 9 K CA 2.101 58.389 56.287 0.002 0.000 0.927 9 K CB -0.262 32.181 32.500 -0.095 0.000 0.712 9 K HN 0.434 nan 8.250 nan 0.000 0.441 10 D N 0.031 120.447 120.400 0.027 0.000 2.144 10 D HA -0.162 4.474 4.640 -0.007 0.000 0.199 10 D C 1.610 177.952 176.300 0.069 0.000 0.984 10 D CA 0.851 54.860 54.000 0.016 0.000 0.834 10 D CB -0.297 40.537 40.800 0.057 0.000 0.955 10 D HN 0.248 nan 8.370 nan 0.000 0.465 11 F N 1.326 121.337 119.950 0.101 0.000 2.102 11 F HA -0.109 4.414 4.527 -0.007 0.000 0.298 11 F C 2.014 177.860 175.800 0.077 0.000 1.105 11 F CA 1.119 59.205 58.000 0.144 0.000 1.239 11 F CB -0.408 38.811 39.000 0.364 0.000 0.991 11 F HN -0.122 nan 8.300 nan 0.000 0.474 12 L N -0.063 121.068 121.223 -0.153 0.000 2.046 12 L HA -0.231 4.105 4.340 -0.007 0.000 0.208 12 L C 2.528 179.191 176.870 -0.344 0.000 1.077 12 L CA 1.213 55.904 54.840 -0.249 0.000 0.747 12 L CB -0.766 41.392 42.059 0.165 0.000 0.896 12 L HN 0.251 nan 8.230 nan 0.000 0.432 13 L N -0.270 120.693 121.223 -0.433 0.000 2.056 13 L HA -0.226 4.110 4.340 -0.007 0.000 0.207 13 L C 2.718 179.390 176.870 -0.330 0.000 1.078 13 L CA 1.315 55.846 54.840 -0.515 0.000 0.749 13 L CB -0.494 41.239 42.059 -0.543 0.000 0.901 13 L HN 0.258 nan 8.230 nan 0.000 0.433 14 K N 0.441 120.673 120.400 -0.280 0.000 2.057 14 K HA -0.218 4.098 4.320 -0.007 0.000 0.206 14 K C 2.210 178.655 176.600 -0.259 0.000 1.050 14 K CA 1.237 57.396 56.287 -0.213 0.000 0.935 14 K CB -0.068 32.352 32.500 -0.133 0.000 0.715 14 K HN 0.079 nan 8.250 nan 0.000 0.439 15 L N 1.985 122.946 121.223 -0.436 0.000 2.042 15 L HA -0.218 4.118 4.340 -0.007 0.000 0.210 15 L C 2.551 179.273 176.870 -0.247 0.000 1.076 15 L CA 1.833 56.424 54.840 -0.415 0.000 0.749 15 L CB -0.654 40.977 42.059 -0.713 0.000 0.893 15 L HN 0.332 nan 8.230 nan 0.000 0.432 16 Q N -0.856 118.799 119.800 -0.240 0.000 2.061 16 Q HA -0.250 4.086 4.340 -0.007 0.000 0.204 16 Q C 1.785 177.670 176.000 -0.193 0.000 0.984 16 Q CA 2.119 57.808 55.803 -0.190 0.000 0.846 16 Q CB -0.116 28.527 28.738 -0.158 0.000 0.902 16 Q HN 0.561 nan 8.270 nan 0.000 0.421 17 D N 0.713 121.008 120.400 -0.176 0.000 2.106 17 D HA -0.171 4.465 4.640 -0.007 0.000 0.191 17 D C 1.553 177.792 176.300 -0.102 0.000 0.997 17 D CA 1.522 55.443 54.000 -0.132 0.000 0.834 17 D CB -0.374 40.359 40.800 -0.112 0.000 0.956 17 D HN 0.338 nan 8.370 nan 0.000 0.448 18 D N 0.043 120.385 120.400 -0.097 0.000 2.117 18 D HA -0.056 4.580 4.640 -0.007 0.000 0.198 18 D C 2.335 178.616 176.300 -0.031 0.000 0.982 18 D CA 0.339 54.306 54.000 -0.054 0.000 0.828 18 D CB -0.262 40.508 40.800 -0.050 0.000 0.967 18 D HN 0.264 nan 8.370 nan 0.000 0.464 19 I N 0.428 120.970 120.570 -0.047 0.000 2.226 19 I HA -0.277 3.889 4.170 -0.007 0.000 0.245 19 I C 2.383 178.491 176.117 -0.015 0.000 1.100 19 I CA 0.625 61.929 61.300 0.006 0.000 1.374 19 I CB -0.168 37.837 38.000 0.008 0.000 1.057 19 I HN 0.075 nan 8.210 nan 0.000 0.413 20 C N 0.433 119.631 119.300 -0.170 0.000 2.429 20 C HA -0.184 4.272 4.460 -0.007 0.000 0.277 20 C C 2.802 177.872 174.990 0.133 0.000 1.262 20 C CA 1.173 60.032 59.018 -0.266 0.000 1.733 20 C CB -0.980 26.453 27.740 -0.512 0.000 2.010 20 C HN 0.533 nan 8.230 nan 0.000 0.483 21 E N 0.900 121.136 120.200 0.060 0.000 2.077 21 E HA -0.175 4.171 4.350 -0.007 0.000 0.193 21 E C 2.192 178.849 176.600 0.095 0.000 0.989 21 E CA 1.327 57.777 56.400 0.084 0.000 0.800 21 E CB -0.186 29.534 29.700 0.034 0.000 0.746 21 E HN 0.578 nan 8.360 nan 0.000 0.452 22 A N 0.852 123.718 122.820 0.078 0.000 1.902 22 A HA -0.143 4.173 4.320 -0.007 0.000 0.217 22 A C 2.183 179.827 177.584 0.101 0.000 1.181 22 A CA 1.199 53.276 52.037 0.066 0.000 0.623 22 A CB -0.604 18.422 19.000 0.043 0.000 0.818 22 A HN 0.316 nan 8.150 nan 0.000 0.443 23 L N -0.964 120.373 121.223 0.189 0.000 2.109 23 L HA -0.136 4.200 4.340 -0.007 0.000 0.207 23 L C 2.530 179.502 176.870 0.171 0.000 1.086 23 L CA 1.237 56.214 54.840 0.230 0.000 0.760 23 L CB -0.524 41.783 42.059 0.414 0.000 0.910 23 L HN 0.444 nan 8.230 nan 0.000 0.437 24 E N 0.260 120.589 120.200 0.215 0.000 2.153 24 E HA -0.217 4.129 4.350 -0.007 0.000 0.194 24 E C 2.278 178.911 176.600 0.055 0.000 0.988 24 E CA 1.117 57.582 56.400 0.107 0.000 0.811 24 E CB -0.068 29.724 29.700 0.153 0.000 0.746 24 E HN 0.505 nan 8.360 nan 0.000 0.466 25 A N 1.201 124.057 122.820 0.059 0.000 1.929 25 A HA -0.166 4.150 4.320 -0.007 0.000 0.216 25 A C 2.000 179.592 177.584 0.012 0.000 1.176 25 A CA 1.035 53.089 52.037 0.029 0.000 0.628 25 A CB -0.141 18.874 19.000 0.025 0.000 0.816 25 A HN 0.034 nan 8.150 nan 0.000 0.444 26 E N 0.235 120.443 120.200 0.012 0.000 2.047 26 E HA -0.151 4.195 4.350 -0.007 0.000 0.191 26 E C 1.727 178.321 176.600 -0.010 0.000 0.987 26 E CA 1.102 57.496 56.400 -0.010 0.000 0.799 26 E CB -0.407 29.278 29.700 -0.025 0.000 0.752 26 E HN 0.651 nan 8.360 nan 0.000 0.449 27 D N -0.504 119.894 120.400 -0.004 0.000 2.077 27 D HA -0.145 4.491 4.640 -0.007 0.000 0.196 27 D C 1.204 177.496 176.300 -0.013 0.000 0.986 27 D CA 2.076 56.066 54.000 -0.015 0.000 0.829 27 D CB 0.047 40.825 40.800 -0.037 0.000 0.983 27 D HN 0.311 nan 8.370 nan 0.000 0.453 28 G N 0.991 109.786 108.800 -0.009 0.000 2.175 28 G HA2 -0.374 3.582 3.960 -0.007 0.000 0.265 28 G HA3 -0.374 3.582 3.960 -0.007 0.000 0.265 28 G C 0.842 175.736 174.900 -0.010 0.000 0.979 28 G CA 1.401 46.498 45.100 -0.005 0.000 0.663 28 G HN 0.538 nan 8.290 nan 0.000 0.533 29 Q N -0.861 118.927 119.800 -0.020 0.000 2.618 29 Q HA 0.697 5.033 4.340 -0.007 0.000 0.209 29 Q C 1.666 177.646 176.000 -0.033 0.000 0.797 29 Q CA 0.826 56.616 55.803 -0.021 0.000 0.888 29 Q CB 0.261 28.988 28.738 -0.018 0.000 1.244 29 Q HN 1.003 nan 8.270 nan 0.000 0.626 30 A N 0.515 123.302 122.820 -0.056 0.000 2.287 30 A HA 0.559 4.875 4.320 -0.007 0.000 0.273 30 A C -0.014 177.499 177.584 -0.117 0.000 1.091 30 A CA 0.293 52.278 52.037 -0.087 0.000 0.817 30 A CB 0.523 19.453 19.000 -0.116 0.000 1.069 30 A HN 0.463 nan 8.150 nan 0.000 0.492 31 T N -2.259 112.217 114.554 -0.130 0.000 2.901 31 T HA 0.678 5.024 4.350 -0.007 0.000 0.293 31 T C -0.759 173.835 174.700 -0.178 0.000 1.084 31 T CA -0.530 61.505 62.100 -0.108 0.000 1.008 31 T CB 0.788 69.655 68.868 -0.002 0.000 1.170 31 T HN 0.271 nan 8.240 nan 0.000 0.509 32 F N 1.840 121.810 119.950 0.033 0.000 2.424 32 F HA 0.466 4.989 4.527 -0.007 0.000 0.356 32 F C 0.698 176.520 175.800 0.038 0.000 1.110 32 F CA -0.613 57.411 58.000 0.039 0.000 1.161 32 F CB 1.257 40.281 39.000 0.041 0.000 1.115 32 F HN 0.587 nan 8.300 nan 0.000 0.507 33 V N 1.253 121.290 119.914 0.204 0.000 2.439 33 V HA 0.496 4.612 4.120 -0.007 0.000 0.282 33 V C -0.348 175.843 176.094 0.161 0.000 1.039 33 V CA -0.812 61.573 62.300 0.143 0.000 0.913 33 V CB 1.498 33.376 31.823 0.092 0.000 0.983 33 V HN 0.825 nan 8.190 nan 0.000 0.460 34 E N 2.785 123.062 120.200 0.128 0.000 2.175 34 E HA 0.350 4.696 4.350 -0.007 0.000 0.278 34 E C -1.359 175.316 176.600 0.125 0.000 0.969 34 E CA -0.600 55.874 56.400 0.124 0.000 0.796 34 E CB 1.459 31.213 29.700 0.090 0.000 1.104 34 E HN 0.889 nan 8.360 nan 0.000 0.395 35 D N 4.327 124.825 120.400 0.163 0.000 2.453 35 D HA 0.221 4.857 4.640 -0.007 0.000 0.238 35 D C -1.160 175.305 176.300 0.274 0.000 1.088 35 D CA -0.430 53.687 54.000 0.196 0.000 0.854 35 D CB 0.743 41.661 40.800 0.197 0.000 1.076 35 D HN 0.258 nan 8.370 nan 0.000 0.533 36 K N 3.610 124.129 120.400 0.198 0.000 2.156 36 K HA 0.463 4.779 4.320 -0.007 0.000 0.271 36 K C -0.388 176.347 176.600 0.225 0.000 0.995 36 K CA -0.785 55.580 56.287 0.131 0.000 0.890 36 K CB 1.669 34.196 32.500 0.046 0.000 1.073 36 K HN 0.467 nan 8.250 nan 0.000 0.454 37 W N 0.449 121.784 121.300 0.058 0.000 3.042 37 W HA 0.514 5.170 4.660 -0.007 0.000 0.342 37 W C -1.002 175.544 176.519 0.044 0.000 1.240 37 W CA -0.878 56.494 57.345 0.044 0.000 1.166 37 W CB 0.548 30.031 29.460 0.038 0.000 1.469 37 W HN 0.648 nan 8.180 nan 0.000 0.579 45 G N -1.348 106.414 108.800 -1.730 0.000 2.506 45 G HA2 0.616 4.571 3.960 -0.007 0.000 0.292 45 G HA3 0.616 4.571 3.960 -0.007 0.000 0.292 45 G C -1.828 172.615 174.900 -0.762 0.000 1.425 45 G CA -0.690 43.662 45.100 -1.247 0.000 0.788 45 G HN 0.577 nan 8.290 nan 0.000 0.490 46 R N 0.247 120.697 120.500 -0.083 0.000 2.467 46 R HA 0.560 4.896 4.340 -0.007 0.000 0.299 46 R C -0.989 175.450 176.300 0.231 0.000 1.120 46 R CA -0.378 55.777 56.100 0.091 0.000 0.940 46 R CB 1.397 31.756 30.300 0.099 0.000 1.161 46 R HN 0.484 nan 8.270 nan 0.000 0.506 47 T N 4.254 119.004 114.554 0.327 0.000 2.749 47 T HA 0.410 4.756 4.350 -0.007 0.000 0.287 47 T C -0.233 174.588 174.700 0.202 0.000 0.970 47 T CA -0.480 61.793 62.100 0.288 0.000 0.980 47 T CB 0.827 69.890 68.868 0.326 0.000 0.924 47 T HN 0.323 nan 8.240 nan 0.000 0.456 48 R N 2.360 122.955 120.500 0.158 0.000 2.343 48 R HA 0.683 5.019 4.340 -0.007 0.000 0.320 48 R C -1.176 175.324 176.300 0.334 0.000 0.956 48 R CA -0.703 55.508 56.100 0.186 0.000 0.836 48 R CB 1.794 32.108 30.300 0.023 0.000 1.151 48 R HN 0.352 nan 8.270 nan 0.000 0.450 49 V N 4.195 124.334 119.914 0.376 0.000 2.656 49 V HA 0.467 4.583 4.120 -0.007 0.000 0.307 49 V C -0.364 175.842 176.094 0.187 0.000 1.051 49 V CA -0.817 61.674 62.300 0.318 0.000 0.893 49 V CB 2.104 34.033 31.823 0.177 0.000 0.999 49 V HN 0.726 nan 8.190 nan 0.000 0.426 50 M N 5.734 125.326 119.600 -0.013 0.000 2.311 50 M HA 0.786 5.262 4.480 -0.007 0.000 0.325 50 M C -1.283 174.945 176.300 -0.120 0.000 1.061 50 M CA -0.606 54.516 55.300 -0.296 0.000 0.957 50 M CB 1.674 33.785 32.600 -0.815 0.000 1.646 50 M HN 0.657 nan 8.290 nan 0.000 0.434 51 V N 1.220 121.079 119.914 -0.091 0.000 2.962 51 V HA 0.615 4.731 4.120 -0.007 0.000 0.313 51 V C -0.615 175.448 176.094 -0.050 0.000 1.099 51 V CA -0.665 61.608 62.300 -0.046 0.000 0.971 51 V CB 1.892 33.706 31.823 -0.015 0.000 1.028 51 V HN 0.965 nan 8.190 nan 0.000 0.430 52 D N 1.681 122.061 120.400 -0.034 0.000 2.689 52 D HA -0.126 4.509 4.640 -0.007 0.000 0.237 52 D C 0.588 176.869 176.300 -0.031 0.000 1.148 52 D CA 1.577 55.561 54.000 -0.026 0.000 0.656 52 D CB -0.955 39.834 40.800 -0.019 0.000 1.050 52 D HN 1.308 nan 8.370 nan 0.000 0.426 53 G N -0.792 107.983 108.800 -0.042 0.000 2.525 53 G HA2 0.528 4.483 3.960 -0.007 0.000 0.287 53 G HA3 0.528 4.483 3.960 -0.007 0.000 0.287 53 G C 1.269 176.159 174.900 -0.017 0.000 1.350 53 G CA 0.068 45.142 45.100 -0.042 0.000 1.039 53 G HN 0.233 nan 8.290 nan 0.000 0.513 54 A N -1.583 121.229 122.820 -0.013 0.000 1.972 54 A HA 0.110 4.426 4.320 -0.007 0.000 0.219 54 A C 2.054 179.647 177.584 0.015 0.000 1.169 54 A CA 2.310 54.350 52.037 0.005 0.000 0.635 54 A CB -0.271 18.730 19.000 0.001 0.000 0.810 54 A HN 0.522 nan 8.150 nan 0.000 0.446 55 V N -1.353 118.562 119.914 0.002 0.000 3.029 55 V HA 0.250 4.366 4.120 -0.007 0.000 0.230 55 V C 0.613 176.710 176.094 0.007 0.000 1.254 55 V CA 0.093 62.397 62.300 0.006 0.000 1.276 55 V CB -0.067 31.755 31.823 -0.002 0.000 1.080 55 V HN 0.351 nan 8.190 nan 0.000 0.495 56 I N 1.646 122.213 120.570 -0.004 0.000 2.301 56 I HA 0.173 4.339 4.170 -0.007 0.000 0.292 56 I C 1.418 177.529 176.117 -0.010 0.000 1.046 56 I CA 0.314 61.617 61.300 0.005 0.000 1.282 56 I CB 1.401 39.394 38.000 -0.013 0.000 1.409 56 I HN 0.291 nan 8.210 nan 0.000 0.484 57 E N 6.022 126.226 120.200 0.006 0.000 2.046 57 E HA -0.066 4.280 4.350 -0.007 0.000 0.190 57 E C 0.588 177.193 176.600 0.009 0.000 0.982 57 E CA 1.013 57.410 56.400 -0.005 0.000 0.800 57 E CB 0.467 30.152 29.700 -0.025 0.000 0.756 57 E HN 0.489 nan 8.360 nan 0.000 0.449 58 K N -0.526 119.906 120.400 0.053 0.000 2.581 58 K HA 0.454 4.770 4.320 -0.007 0.000 0.249 58 K C -1.495 175.172 176.600 0.112 0.000 0.966 58 K CA -0.373 55.962 56.287 0.080 0.000 0.811 58 K CB 1.906 34.473 32.500 0.111 0.000 1.223 58 K HN 0.148 nan 8.250 nan 0.000 0.438 59 G N 1.272 110.132 108.800 0.100 0.000 2.682 59 G HA2 0.686 4.642 3.960 -0.007 0.000 0.300 59 G HA3 0.686 4.642 3.960 -0.007 0.000 0.300 59 G C -1.206 173.851 174.900 0.261 0.000 1.391 59 G CA -0.942 44.255 45.100 0.161 0.000 0.990 59 G HN 0.610 nan 8.290 nan 0.000 0.501 60 G N -0.673 108.269 108.800 0.236 0.000 2.643 60 G HA2 0.600 4.556 3.960 -0.007 0.000 0.305 60 G HA3 0.600 4.556 3.960 -0.007 0.000 0.305 60 G C -1.350 173.638 174.900 0.147 0.000 1.387 60 G CA -0.544 44.691 45.100 0.225 0.000 0.982 60 G HN 0.964 nan 8.290 nan 0.000 0.501 61 V N 2.832 122.790 119.914 0.072 0.000 2.409 61 V HA 0.409 4.525 4.120 -0.007 0.000 0.290 61 V C -0.961 175.138 176.094 0.008 0.000 1.017 61 V CA -1.247 61.023 62.300 -0.051 0.000 0.841 61 V CB 1.349 33.009 31.823 -0.272 0.000 1.003 61 V HN 0.648 nan 8.190 nan 0.000 0.426 62 N N 3.372 122.109 118.700 0.062 0.000 2.399 62 N HA 0.582 5.317 4.740 -0.007 0.000 0.295 62 N C -1.069 174.532 175.510 0.152 0.000 1.048 62 N CA -0.372 52.758 53.050 0.135 0.000 0.886 62 N CB 2.269 40.852 38.487 0.159 0.000 1.185 62 N HN 0.647 nan 8.380 nan 0.000 0.487 63 F N 1.062 121.027 119.950 0.023 0.000 2.458 63 F HA 0.600 5.123 4.527 -0.007 0.000 0.336 63 F C -0.468 175.340 175.800 0.013 0.000 1.114 63 F CA -0.336 57.656 58.000 -0.013 0.000 0.987 63 F CB 0.984 39.939 39.000 -0.075 0.000 1.130 63 F HN 0.256 nan 8.300 nan 0.000 0.458 64 S N 4.665 119.853 115.700 -0.853 0.000 2.548 64 S HA 0.374 4.840 4.470 -0.007 0.000 0.286 64 S C -1.681 172.404 174.600 -0.859 0.000 1.098 64 S CA -0.627 57.169 58.200 -0.673 0.000 0.930 64 S CB 1.466 64.616 63.200 -0.082 0.000 1.070 64 S HN 0.810 nan 8.310 nan 0.000 0.480 65 H N 1.200 119.866 119.070 -0.673 0.000 3.078 65 H HA 0.587 5.139 4.556 -0.007 0.000 0.319 65 H C -1.754 173.380 175.328 -0.322 0.000 0.995 65 H CA -0.446 55.319 56.048 -0.471 0.000 1.417 65 H CB 0.598 30.173 29.762 -0.312 0.000 1.598 65 H HN 0.365 nan 8.280 nan 0.000 0.515 66 V N 5.628 125.350 119.914 -0.321 0.000 2.628 66 V HA 0.354 4.470 4.120 -0.007 0.000 0.306 66 V C -0.852 174.846 176.094 -0.659 0.000 1.045 66 V CA -0.541 61.579 62.300 -0.300 0.000 0.905 66 V CB 1.655 33.447 31.823 -0.052 0.000 0.997 66 V HN 0.605 nan 8.190 nan 0.000 0.436 85 C N 1.436 120.850 119.300 0.190 0.000 3.254 85 C HA 0.475 4.931 4.460 -0.007 0.000 0.405 85 C C -0.813 174.359 174.990 0.303 0.000 1.027 85 C CA -1.077 58.067 59.018 0.211 0.000 1.192 85 C CB 1.191 29.055 27.740 0.206 0.000 1.567 85 C HN 0.665 nan 8.230 nan 0.000 0.582 86 N N 3.076 121.919 118.700 0.239 0.000 2.497 86 N HA 0.570 5.306 4.740 -0.007 0.000 0.268 86 N C -0.711 174.967 175.510 0.279 0.000 1.171 86 N CA 0.443 53.625 53.050 0.221 0.000 0.948 86 N CB 0.433 38.987 38.487 0.112 0.000 1.069 86 N HN 0.604 nan 8.380 nan 0.000 0.460 87 F N -1.081 118.877 119.950 0.014 0.000 2.613 87 F HA 0.587 5.110 4.527 -0.006 0.000 0.310 87 F C -0.407 175.197 175.800 -0.326 0.000 1.085 87 F CA -1.175 56.710 58.000 -0.193 0.000 0.945 87 F CB 1.431 40.247 39.000 -0.307 0.000 1.298 87 F HN 0.290 nan 8.300 nan 0.000 0.455 88 E N 1.896 121.790 120.200 -0.510 0.000 2.222 88 E HA 0.784 5.130 4.350 -0.007 0.000 0.267 88 E C -1.724 174.509 176.600 -0.611 0.000 0.884 88 E CA -1.172 54.815 56.400 -0.687 0.000 0.764 88 E CB 1.996 31.388 29.700 -0.514 0.000 1.169 88 E HN 1.107 nan 8.360 nan 0.000 0.413 89 A N 4.530 127.056 122.820 -0.491 0.000 2.475 89 A HA 0.751 5.066 4.320 -0.007 0.000 0.301 89 A C -0.898 176.586 177.584 -0.167 0.000 1.059 89 A CA -0.861 50.994 52.037 -0.303 0.000 0.710 89 A CB 1.269 20.197 19.000 -0.120 0.000 1.288 89 A HN 0.675 nan 8.150 nan 0.000 0.408 90 M N 1.008 120.514 119.600 -0.156 0.000 2.470 90 M HA 0.881 5.357 4.480 -0.007 0.000 0.285 90 M C -0.324 175.909 176.300 -0.111 0.000 1.213 90 M CA -0.328 54.859 55.300 -0.187 0.000 0.901 90 M CB 2.196 34.654 32.600 -0.238 0.000 1.718 90 M HN 1.551 nan 8.290 nan 0.000 0.469 91 G N 0.843 109.554 108.800 -0.147 0.000 2.506 91 G HA2 0.571 4.526 3.960 -0.007 0.000 0.292 91 G HA3 0.571 4.526 3.960 -0.007 0.000 0.292 91 G C -2.314 172.596 174.900 0.018 0.000 1.425 91 G CA -0.701 44.397 45.100 -0.003 0.000 0.788 91 G HN 0.687 nan 8.290 nan 0.000 0.490 92 V N 0.368 120.326 119.914 0.074 0.000 2.555 92 V HA 0.803 4.919 4.120 -0.007 0.000 0.302 92 V C 0.043 176.139 176.094 0.003 0.000 1.038 92 V CA -0.546 61.789 62.300 0.059 0.000 0.887 92 V CB 1.561 33.403 31.823 0.032 0.000 0.991 92 V HN 0.931 nan 8.190 nan 0.000 0.434 93 S N 4.745 120.450 115.700 0.010 0.000 2.541 93 S HA 0.929 5.395 4.470 -0.007 0.000 0.280 93 S C -1.314 173.280 174.600 -0.010 0.000 1.112 93 S CA -0.557 57.646 58.200 0.004 0.000 0.925 93 S CB 1.461 64.721 63.200 0.100 0.000 1.067 93 S HN 0.834 nan 8.310 nan 0.000 0.479 94 L N 1.568 122.754 121.223 -0.063 0.000 2.506 94 L HA 0.963 5.299 4.340 -0.007 0.000 0.257 94 L C -1.703 175.169 176.870 0.003 0.000 0.964 94 L CA -0.845 53.962 54.840 -0.056 0.000 0.836 94 L CB 1.700 43.652 42.059 -0.178 0.000 1.384 94 L HN 0.356 nan 8.230 nan 0.000 0.410 95 V N 3.367 123.298 119.914 0.029 0.000 2.668 95 V HA 0.604 4.720 4.120 -0.007 0.000 0.304 95 V C -0.830 175.179 176.094 -0.143 0.000 1.071 95 V CA -0.291 61.985 62.300 -0.040 0.000 0.894 95 V CB 2.008 33.839 31.823 0.014 0.000 1.008 95 V HN 0.646 nan 8.190 nan 0.000 0.425 96 I N 4.213 124.643 120.570 -0.233 0.000 2.389 96 I HA 0.474 4.640 4.170 -0.007 0.000 0.288 96 I C -0.549 175.406 176.117 -0.270 0.000 0.999 96 I CA -0.478 60.748 61.300 -0.125 0.000 1.129 96 I CB 1.543 39.592 38.000 0.081 0.000 1.288 96 I HN 0.590 nan 8.210 nan 0.000 0.444 97 H N 6.300 125.382 119.070 0.019 0.000 2.673 97 H HA 0.385 4.936 4.556 -0.007 0.000 0.293 97 H C -2.416 172.906 175.328 -0.011 0.000 1.065 97 H CA -2.009 54.021 56.048 -0.030 0.000 1.236 97 H CB 1.343 31.056 29.762 -0.082 0.000 1.389 97 H HN 0.200 nan 8.280 nan 0.000 0.481 98 P HA 0.054 nan 4.420 nan 0.000 0.274 98 P C 1.197 178.471 177.300 -0.045 0.000 1.231 98 P CA -0.373 62.759 63.100 0.053 0.000 0.790 98 P CB 1.774 33.519 31.700 0.075 0.000 0.951 99 K N 1.936 122.297 120.400 -0.064 0.000 2.057 99 K HA -0.119 4.196 4.320 -0.007 0.000 0.206 99 K C 0.767 177.178 176.600 -0.315 0.000 1.050 99 K CA 1.031 57.241 56.287 -0.128 0.000 0.935 99 K CB -0.152 32.324 32.500 -0.040 0.000 0.715 99 K HN 0.354 nan 8.250 nan 0.000 0.439 100 N N 0.918 119.439 118.700 -0.298 0.000 2.430 100 N HA 0.056 4.792 4.740 -0.007 0.000 0.265 100 N C -2.225 173.056 175.510 -0.382 0.000 1.100 100 N CA -1.845 50.885 53.050 -0.533 0.000 0.961 100 N CB 1.506 39.908 38.487 -0.141 0.000 1.075 100 N HN -0.055 nan 8.380 nan 0.000 0.478 101 P HA -0.106 nan 4.420 nan 0.000 0.221 101 P C 0.502 177.746 177.300 -0.092 0.000 1.145 101 P CA 1.222 64.143 63.100 -0.299 0.000 0.795 101 P CB 0.094 31.660 31.700 -0.224 0.000 0.775 102 H N -1.893 117.225 119.070 0.081 0.000 2.551 102 H HA 0.127 4.679 4.556 -0.007 0.000 0.266 102 H C 0.305 175.688 175.328 0.092 0.000 0.977 102 H CA 0.383 56.508 56.048 0.128 0.000 1.163 102 H CB 0.067 29.868 29.762 0.064 0.000 1.381 102 H HN 0.021 nan 8.280 nan 0.000 0.581 103 V N 3.555 123.553 119.914 0.140 0.000 2.370 103 V HA 0.201 4.317 4.120 -0.007 0.000 0.279 103 V C -2.083 174.115 176.094 0.174 0.000 1.029 103 V CA -1.906 60.456 62.300 0.103 0.000 0.870 103 V CB 1.704 33.556 31.823 0.048 0.000 0.984 103 V HN -0.011 nan 8.190 nan 0.000 0.451 104 P HA 0.152 nan 4.420 nan 0.000 0.269 104 P C 0.248 177.656 177.300 0.179 0.000 1.209 104 P CA 0.055 63.214 63.100 0.098 0.000 0.776 104 P CB 0.362 32.047 31.700 -0.024 0.000 0.876 105 T N 1.632 116.225 114.554 0.064 0.000 2.903 105 T HA 0.357 4.703 4.350 -0.007 0.000 0.314 105 T C 0.367 174.950 174.700 -0.194 0.000 1.078 105 T CA 0.305 62.377 62.100 -0.048 0.000 1.114 105 T CB -0.102 68.687 68.868 -0.131 0.000 0.987 105 T HN 0.569 nan 8.240 nan 0.000 0.548 106 S N 1.622 117.133 115.700 -0.315 0.000 2.651 106 S HA 0.621 5.086 4.470 -0.007 0.000 0.279 106 S C -1.408 173.100 174.600 -0.152 0.000 1.148 106 S CA -0.999 57.001 58.200 -0.334 0.000 0.837 106 S CB 2.202 64.917 63.200 -0.809 0.000 1.138 106 S HN 0.910 nan 8.310 nan 0.000 0.478 107 H N 0.002 118.978 119.070 -0.156 0.000 2.996 107 H HA 0.713 5.264 4.556 -0.007 0.000 0.368 107 H C -1.645 173.593 175.328 -0.151 0.000 1.185 107 H CA -0.444 55.518 56.048 -0.145 0.000 1.160 107 H CB 1.789 31.515 29.762 -0.059 0.000 1.820 107 H HN 1.180 nan 8.280 nan 0.000 0.547 108 A N 3.861 126.088 122.820 -0.987 0.000 2.587 108 A HA 0.456 4.772 4.320 -0.007 0.000 0.293 108 A C -1.463 175.681 177.584 -0.733 0.000 1.087 108 A CA -0.849 50.705 52.037 -0.805 0.000 0.692 108 A CB 2.231 20.737 19.000 -0.823 0.000 1.291 108 A HN 0.733 nan 8.150 nan 0.000 0.407 109 N N -0.092 118.362 118.700 -0.411 0.000 2.367 109 N HA 0.574 5.310 4.740 -0.007 0.000 0.278 109 N C -1.869 173.555 175.510 -0.143 0.000 1.117 109 N CA -0.034 52.885 53.050 -0.218 0.000 0.867 109 N CB 2.343 40.752 38.487 -0.130 0.000 1.649 109 N HN 1.242 nan 8.380 nan 0.000 0.479 110 V N 0.484 120.375 119.914 -0.039 0.000 2.733 110 V HA 0.826 4.942 4.120 -0.007 0.000 0.306 110 V C -0.650 175.507 176.094 0.105 0.000 1.084 110 V CA -0.911 61.428 62.300 0.064 0.000 0.905 110 V CB 1.640 33.593 31.823 0.217 0.000 1.010 110 V HN 0.869 nan 8.190 nan 0.000 0.424 111 R N 3.294 123.872 120.500 0.131 0.000 2.710 111 R HA 0.899 5.235 4.340 -0.007 0.000 0.270 111 R C -2.374 173.968 176.300 0.069 0.000 1.021 111 R CA -0.947 55.206 56.100 0.087 0.000 0.889 111 R CB 2.299 32.607 30.300 0.013 0.000 1.243 111 R HN 0.774 nan 8.270 nan 0.000 0.464 112 L N 1.557 122.720 121.223 -0.100 0.000 2.410 112 L HA 0.613 4.948 4.340 -0.007 0.000 0.270 112 L C -1.828 174.842 176.870 -0.335 0.000 0.983 112 L CA -0.656 53.956 54.840 -0.381 0.000 0.822 112 L CB 2.003 43.783 42.059 -0.464 0.000 1.285 112 L HN 0.718 nan 8.230 nan 0.000 0.409 113 F N 4.886 124.407 119.950 -0.714 0.000 2.482 113 F HA 0.778 5.301 4.527 -0.006 0.000 0.331 113 F C -0.924 174.493 175.800 -0.638 0.000 1.115 113 F CA -0.529 56.983 58.000 -0.813 0.000 0.955 113 F CB 1.867 39.880 39.000 -1.645 0.000 1.136 113 F HN 0.222 nan 8.300 nan 0.000 0.452 114 V N 5.141 124.823 119.914 -0.386 0.000 2.443 114 V HA 0.670 4.786 4.120 -0.007 0.000 0.293 114 V C -0.555 175.533 176.094 -0.010 0.000 1.021 114 V CA -0.803 61.451 62.300 -0.075 0.000 0.848 114 V CB 1.356 33.138 31.823 -0.068 0.000 0.998 114 V HN 0.900 nan 8.190 nan 0.000 0.424 115 A N 4.257 127.218 122.820 0.235 0.000 2.258 115 A HA 0.777 5.093 4.320 -0.007 0.000 0.316 115 A C 0.036 177.753 177.584 0.222 0.000 1.279 115 A CA -0.534 51.688 52.037 0.310 0.000 0.876 115 A CB 0.538 19.834 19.000 0.494 0.000 1.170 115 A HN 0.711 nan 8.150 nan 0.000 0.520 123 V N 2.865 122.923 119.914 0.240 0.000 2.432 123 V HA 0.767 4.883 4.120 -0.007 0.000 0.275 123 V C -0.467 175.839 176.094 0.352 0.000 1.043 123 V CA -0.293 62.139 62.300 0.220 0.000 0.925 123 V CB 0.618 32.569 31.823 0.213 0.000 0.985 123 V HN 0.363 nan 8.190 nan 0.000 0.466 124 W N 6.552 128.026 121.300 0.291 0.000 2.864 124 W HA 0.780 5.436 4.660 -0.006 0.000 0.343 124 W C -1.742 174.994 176.519 0.361 0.000 1.109 124 W CA -1.447 56.017 57.345 0.198 0.000 1.192 124 W CB 1.214 30.759 29.460 0.142 0.000 1.426 124 W HN 0.825 nan 8.180 nan 0.000 0.529 125 W N 1.300 122.796 121.300 0.326 0.000 3.248 125 W HA 0.695 5.352 4.660 -0.006 0.000 0.311 125 W C -2.503 174.084 176.519 0.114 0.000 1.258 125 W CA -1.601 55.870 57.345 0.209 0.000 1.191 125 W CB 0.334 29.797 29.460 0.003 0.000 1.389 125 W HN 0.225 nan 8.180 nan 0.000 0.561 126 F N 1.889 122.117 119.950 0.464 0.000 2.450 126 F HA 0.912 5.435 4.527 -0.007 0.000 0.328 126 F C 1.001 176.983 175.800 0.303 0.000 1.068 126 F CA -0.105 58.080 58.000 0.308 0.000 1.007 126 F CB 2.114 41.312 39.000 0.331 0.000 1.251 126 F HN 0.712 nan 8.300 nan 0.000 0.492 127 G N -0.780 108.188 108.800 0.280 0.000 2.692 127 G HA2 0.644 4.600 3.960 -0.007 0.000 0.291 127 G HA3 0.644 4.600 3.960 -0.007 0.000 0.291 127 G C -0.960 173.494 174.900 -0.743 0.000 1.423 127 G CA -0.247 44.666 45.100 -0.311 0.000 0.843 127 G HN 1.090 nan 8.290 nan 0.000 0.486 128 G N -1.782 106.033 108.800 -1.642 0.000 2.356 128 G HA2 0.769 4.725 3.960 -0.007 0.000 0.266 128 G HA3 0.769 4.725 3.960 -0.007 0.000 0.266 128 G C -0.063 174.042 174.900 -1.325 0.000 1.312 128 G CA 0.918 45.303 45.100 -1.191 0.000 0.922 128 G HN 2.632 nan 8.290 nan 0.000 0.480 129 G N -1.979 106.504 108.800 -0.527 0.000 2.369 129 G HA2 0.672 4.628 3.960 -0.007 0.000 0.307 129 G HA3 0.672 4.628 3.960 -0.007 0.000 0.307 129 G C -1.092 173.771 174.900 -0.062 0.000 1.327 129 G CA 0.403 45.361 45.100 -0.236 0.000 0.963 129 G HN 2.255 nan 8.290 nan 0.000 0.590 130 F N -0.463 119.537 119.950 0.083 0.000 2.645 130 F HA 0.882 5.406 4.527 -0.006 0.000 0.310 130 F C -0.993 174.959 175.800 0.253 0.000 1.102 130 F CA -0.996 57.056 58.000 0.086 0.000 0.952 130 F CB 2.091 41.173 39.000 0.137 0.000 1.326 130 F HN 0.858 nan 8.300 nan 0.000 0.456 131 D N 1.200 121.929 120.400 0.549 0.000 2.654 131 D HA 0.505 5.141 4.640 -0.007 0.000 0.231 131 D C -2.194 174.148 176.300 0.070 0.000 1.239 131 D CA -0.438 53.761 54.000 0.331 0.000 0.790 131 D CB 2.761 43.517 40.800 -0.074 0.000 1.480 131 D HN 0.722 nan 8.370 nan 0.000 0.442 132 L N 0.243 121.296 121.223 -0.283 0.000 2.341 132 L HA 0.513 4.849 4.340 -0.007 0.000 0.278 132 L C -0.656 176.014 176.870 -0.333 0.000 1.005 132 L CA 0.115 54.618 54.840 -0.562 0.000 0.818 132 L CB 2.071 43.406 42.059 -1.207 0.000 1.259 132 L HN 0.547 nan 8.230 nan 0.000 0.418 133 T N 5.753 120.129 114.554 -0.296 0.000 3.241 133 T HA 0.422 4.768 4.350 -0.007 0.000 0.387 133 T C -2.596 171.802 174.700 -0.502 0.000 1.451 133 T CA -0.954 60.961 62.100 -0.307 0.000 1.363 133 T CB 0.787 69.536 68.868 -0.199 0.000 1.074 133 T HN 0.338 nan 8.240 nan 0.000 0.598 134 P HA 0.329 nan 4.420 nan 0.000 0.274 134 P C -0.269 176.623 177.300 -0.680 0.000 1.256 134 P CA -0.380 62.456 63.100 -0.441 0.000 0.795 134 P CB 1.028 32.545 31.700 -0.305 0.000 1.038 135 Y N -1.612 118.628 120.300 -0.099 0.000 2.569 135 Y HA 0.250 4.796 4.550 -0.007 0.000 0.278 135 Y C 0.554 176.327 175.900 -0.212 0.000 1.130 135 Y CA 0.688 58.715 58.100 -0.121 0.000 1.280 135 Y CB -0.416 37.967 38.460 -0.130 0.000 1.379 135 Y HN 0.164 nan 8.280 nan 0.000 0.508 136 Y N 1.237 121.651 120.300 0.190 0.000 2.593 136 Y HA 0.635 5.181 4.550 -0.007 0.000 0.331 136 Y C 0.218 176.075 175.900 -0.072 0.000 0.986 136 Y CA -1.502 56.641 58.100 0.072 0.000 1.262 136 Y CB 0.322 38.841 38.460 0.098 0.000 1.098 136 Y HN 0.028 nan 8.280 nan 0.000 0.506 137 A N 2.498 125.146 122.820 -0.287 0.000 2.304 137 A HA 0.749 5.065 4.320 -0.007 0.000 0.271 137 A C -0.653 176.649 177.584 -0.470 0.000 1.091 137 A CA -0.493 51.163 52.037 -0.634 0.000 0.812 137 A CB 0.604 18.710 19.000 -1.491 0.000 1.056 137 A HN 0.456 nan 8.150 nan 0.000 0.489 138 V N 1.680 121.468 119.914 -0.210 0.000 2.531 138 V HA 0.209 4.324 4.120 -0.007 0.000 0.301 138 V C 1.069 177.317 176.094 0.257 0.000 1.034 138 V CA -0.146 62.210 62.300 0.094 0.000 0.865 138 V CB 1.252 33.125 31.823 0.083 0.000 0.995 138 V HN 1.187 nan 8.190 nan 0.000 0.424 139 E N 3.452 123.964 120.200 0.520 0.000 2.070 139 E HA -0.264 4.082 4.350 -0.007 0.000 0.197 139 E C 1.848 178.642 176.600 0.323 0.000 1.004 139 E CA 2.370 59.115 56.400 0.575 0.000 0.805 139 E CB 0.080 30.097 29.700 0.529 0.000 0.744 139 E HN 0.828 nan 8.360 nan 0.000 0.451 140 E N -0.385 119.956 120.200 0.235 0.000 2.118 140 E HA -0.232 4.113 4.350 -0.007 0.000 0.195 140 E C 1.346 178.021 176.600 0.125 0.000 0.992 140 E CA 1.510 58.013 56.400 0.171 0.000 0.804 140 E CB -0.022 29.756 29.700 0.130 0.000 0.741 140 E HN 0.340 nan 8.360 nan 0.000 0.458 141 D N -0.144 120.307 120.400 0.085 0.000 2.117 141 D HA -0.129 4.506 4.640 -0.007 0.000 0.198 141 D C 2.015 178.330 176.300 0.025 0.000 0.982 141 D CA 0.909 54.938 54.000 0.048 0.000 0.828 141 D CB -0.537 40.267 40.800 0.007 0.000 0.967 141 D HN 0.285 nan 8.370 nan 0.000 0.464 142 C N 0.557 119.788 119.300 -0.116 0.000 2.429 142 C HA -0.061 4.394 4.460 -0.007 0.000 0.277 142 C C 2.638 177.555 174.990 -0.122 0.000 1.262 142 C CA 0.333 59.116 59.018 -0.392 0.000 1.733 142 C CB -0.785 26.215 27.740 -1.233 0.000 2.010 142 C HN 0.344 nan 8.230 nan 0.000 0.483 143 R N 1.182 121.729 120.500 0.078 0.000 2.083 143 R HA -0.150 4.186 4.340 -0.007 0.000 0.237 143 R C 1.689 178.144 176.300 0.259 0.000 1.137 143 R CA 2.180 58.462 56.100 0.303 0.000 0.951 143 R CB -0.423 30.070 30.300 0.321 0.000 0.851 143 R HN 0.441 nan 8.270 nan 0.000 0.434 144 D N -0.179 120.335 120.400 0.190 0.000 2.117 144 D HA -0.188 4.447 4.640 -0.007 0.000 0.197 144 D C 1.575 177.982 176.300 0.179 0.000 0.987 144 D CA 1.111 55.203 54.000 0.155 0.000 0.829 144 D CB -0.338 40.529 40.800 0.112 0.000 0.961 144 D HN 0.207 nan 8.370 nan 0.000 0.460 145 F N 1.184 121.175 119.950 0.068 0.000 2.095 145 F HA -0.223 4.300 4.527 -0.007 0.000 0.298 145 F C 2.493 178.363 175.800 0.117 0.000 1.104 145 F CA 1.642 59.677 58.000 0.059 0.000 1.232 145 F CB -0.123 38.888 39.000 0.018 0.000 0.987 145 F HN 0.096 nan 8.300 nan 0.000 0.475 146 H N -1.037 118.228 119.070 0.324 0.000 2.423 146 H HA -0.136 4.416 4.556 -0.007 0.000 0.297 146 H C 2.118 177.510 175.328 0.107 0.000 1.075 146 H CA 1.561 57.799 56.048 0.316 0.000 1.342 146 H CB -0.219 29.814 29.762 0.451 0.000 1.395 146 H HN 0.301 nan 8.280 nan 0.000 0.530 147 Q N 0.904 120.814 119.800 0.184 0.000 2.124 147 Q HA -0.088 4.248 4.340 -0.007 0.000 0.202 147 Q C 2.422 178.426 176.000 0.007 0.000 0.977 147 Q CA 1.113 56.949 55.803 0.055 0.000 0.850 147 Q CB -0.323 28.461 28.738 0.076 0.000 0.901 147 Q HN 0.171 nan 8.270 nan 0.000 0.429 148 V N 0.430 120.351 119.914 0.012 0.000 2.343 148 V HA -0.277 3.839 4.120 -0.007 0.000 0.247 148 V C 2.228 178.359 176.094 0.061 0.000 1.051 148 V CA 1.767 64.064 62.300 -0.005 0.000 1.036 148 V CB -1.227 30.543 31.823 -0.089 0.000 0.654 148 V HN 0.508 nan 8.190 nan 0.000 0.451 149 A N -0.753 122.132 122.820 0.109 0.000 1.877 149 A HA -0.331 3.984 4.320 -0.007 0.000 0.216 149 A C 2.260 179.919 177.584 0.126 0.000 1.186 149 A CA 2.266 54.423 52.037 0.201 0.000 0.620 149 A CB -0.616 18.526 19.000 0.236 0.000 0.822 149 A HN 0.606 nan 8.150 nan 0.000 0.443 150 Q N -0.628 119.059 119.800 -0.189 0.000 2.084 150 Q HA -0.243 4.093 4.340 -0.007 0.000 0.202 150 Q C 1.308 177.269 176.000 -0.065 0.000 0.978 150 Q CA 1.904 57.451 55.803 -0.427 0.000 0.844 150 Q CB -0.181 28.121 28.738 -0.726 0.000 0.898 150 Q HN 0.605 nan 8.270 nan 0.000 0.426 151 D N 0.504 120.890 120.400 -0.023 0.000 2.117 151 D HA -0.155 4.481 4.640 -0.007 0.000 0.197 151 D C 1.979 178.330 176.300 0.085 0.000 0.987 151 D CA 1.351 55.366 54.000 0.025 0.000 0.829 151 D CB -0.228 40.581 40.800 0.015 0.000 0.961 151 D HN 0.414 nan 8.370 nan 0.000 0.460 152 L N -1.143 120.152 121.223 0.120 0.000 2.217 152 L HA 0.023 4.359 4.340 -0.007 0.000 0.211 152 L C 2.049 179.109 176.870 0.317 0.000 1.107 152 L CA 1.150 56.095 54.840 0.174 0.000 0.783 152 L CB -0.990 41.146 42.059 0.128 0.000 0.919 152 L HN -0.068 nan 8.230 nan 0.000 0.442 153 C N -0.258 119.243 119.300 0.334 0.000 2.464 153 C HA -0.000 4.456 4.460 -0.007 0.000 0.278 153 C C 2.787 178.007 174.990 0.384 0.000 1.375 153 C CA 0.574 59.880 59.018 0.481 0.000 1.761 153 C CB -0.815 27.197 27.740 0.452 0.000 1.944 153 C HN 0.649 nan 8.230 nan 0.000 0.509 154 K N 1.421 121.957 120.400 0.227 0.000 2.044 154 K HA -0.191 4.125 4.320 -0.007 0.000 0.210 154 K C -0.851 175.781 176.600 0.052 0.000 1.049 154 K CA 1.911 58.271 56.287 0.121 0.000 0.927 154 K CB -0.834 31.703 32.500 0.063 0.000 0.713 154 K HN 0.341 nan 8.250 nan 0.000 0.443 155 P HA -0.093 nan 4.420 nan 0.000 0.223 155 P C 0.548 177.624 177.300 -0.373 0.000 1.151 155 P CA 1.074 64.038 63.100 -0.228 0.000 0.787 155 P CB 0.005 31.473 31.700 -0.386 0.000 0.788 156 F N -0.597 119.257 119.950 -0.161 0.000 2.710 156 F HA 0.344 4.867 4.527 -0.008 0.000 0.298 156 F C 1.417 177.018 175.800 -0.332 0.000 1.137 156 F CA 0.828 58.583 58.000 -0.408 0.000 1.444 156 F CB -0.058 38.658 39.000 -0.474 0.000 1.111 156 F HN -0.086 nan 8.300 nan 0.000 0.580 157 G N -1.171 107.643 108.800 0.023 0.000 2.351 157 G HA2 0.371 4.326 3.960 -0.007 0.000 0.296 157 G HA3 0.371 4.326 3.960 -0.007 0.000 0.296 157 G C 0.138 175.076 174.900 0.063 0.000 1.685 157 G CA -0.488 44.644 45.100 0.053 0.000 0.936 157 G HN 0.073 nan 8.290 nan 0.000 0.714 158 A N 0.541 123.387 122.820 0.044 0.000 2.019 158 A HA 0.095 4.411 4.320 -0.007 0.000 0.219 158 A C 1.776 179.396 177.584 0.060 0.000 1.164 158 A CA 2.458 54.524 52.037 0.048 0.000 0.644 158 A CB -0.174 18.845 19.000 0.033 0.000 0.805 158 A HN 0.998 nan 8.150 nan 0.000 0.449 159 D N -1.288 119.134 120.400 0.036 0.000 2.398 159 D HA 0.109 4.745 4.640 -0.007 0.000 0.210 159 D C 1.268 177.530 176.300 -0.064 0.000 1.094 159 D CA 0.421 54.424 54.000 0.004 0.000 0.839 159 D CB -0.550 40.237 40.800 -0.022 0.000 0.963 159 D HN 0.166 nan 8.370 nan 0.000 0.506 160 V N 0.512 120.393 119.914 -0.056 0.000 2.307 160 V HA -0.261 3.855 4.120 -0.007 0.000 0.245 160 V C 2.263 178.264 176.094 -0.154 0.000 1.045 160 V CA 1.562 63.710 62.300 -0.254 0.000 1.024 160 V CB -0.943 30.830 31.823 -0.084 0.000 0.651 160 V HN 0.193 nan 8.190 nan 0.000 0.449 161 Y N 1.664 121.975 120.300 0.019 0.000 2.081 161 Y HA -0.300 4.246 4.550 -0.007 0.000 0.280 161 Y C 2.412 178.389 175.900 0.130 0.000 1.163 161 Y CA 1.798 59.975 58.100 0.129 0.000 1.135 161 Y CB -0.799 37.757 38.460 0.159 0.000 0.970 161 Y HN 0.140 nan 8.280 nan 0.000 0.498 162 A N 0.551 123.342 122.820 -0.048 0.000 1.908 162 A HA -0.231 4.085 4.320 -0.007 0.000 0.218 162 A C 2.324 179.850 177.584 -0.097 0.000 1.181 162 A CA 2.074 54.042 52.037 -0.114 0.000 0.627 162 A CB -0.691 18.314 19.000 0.009 0.000 0.818 162 A HN 0.582 nan 8.150 nan 0.000 0.445 163 R N -1.698 118.736 120.500 -0.109 0.000 2.066 163 R HA -0.063 4.273 4.340 -0.007 0.000 0.232 163 R C 1.738 178.196 176.300 0.263 0.000 1.131 163 R CA 1.647 57.720 56.100 -0.045 0.000 0.955 163 R CB -0.384 29.761 30.300 -0.259 0.000 0.851 163 R HN 0.535 nan 8.270 nan 0.000 0.432 164 F N 1.145 121.209 119.950 0.190 0.000 2.512 164 F HA 0.066 4.589 4.527 -0.007 0.000 0.296 164 F C 2.195 178.142 175.800 0.245 0.000 1.110 164 F CA 0.305 58.499 58.000 0.324 0.000 1.446 164 F CB -0.479 38.715 39.000 0.324 0.000 1.092 164 F HN -0.102 nan 8.300 nan 0.000 0.554 165 K N 1.056 121.561 120.400 0.176 0.000 2.025 165 K HA -0.078 4.238 4.320 -0.007 0.000 0.207 165 K C 2.321 179.048 176.600 0.211 0.000 1.049 165 K CA 1.399 57.739 56.287 0.087 0.000 0.933 165 K CB -0.834 31.428 32.500 -0.397 0.000 0.714 165 K HN 0.324 nan 8.250 nan 0.000 0.438 166 G N 0.667 109.563 108.800 0.160 0.000 2.440 166 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.218 166 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.218 166 G C 1.378 176.455 174.900 0.294 0.000 1.154 166 G CA 0.602 45.803 45.100 0.169 0.000 0.767 166 G HN 0.411 nan 8.290 nan 0.000 0.552 167 W N 0.673 122.090 121.300 0.196 0.000 2.358 167 W HA -0.100 4.558 4.660 -0.004 0.000 0.303 167 W C 2.567 179.212 176.519 0.209 0.000 1.208 167 W CA 0.484 57.968 57.345 0.231 0.000 1.274 167 W CB -1.064 28.623 29.460 0.379 0.000 1.138 167 W HN 0.266 nan 8.180 nan 0.000 0.515 168 C N 0.975 120.583 119.300 0.513 0.000 2.413 168 C HA -0.217 4.239 4.460 -0.007 0.000 0.276 168 C C 2.413 177.632 174.990 0.382 0.000 1.248 168 C CA 1.958 61.244 59.018 0.448 0.000 1.742 168 C CB -1.312 26.713 27.740 0.476 0.000 2.017 168 C HN 0.211 nan 8.230 nan 0.000 0.481 169 D N 0.173 120.762 120.400 0.315 0.000 2.144 169 D HA -0.085 4.551 4.640 -0.007 0.000 0.200 169 D C 2.251 178.640 176.300 0.147 0.000 0.978 169 D CA 1.120 55.259 54.000 0.231 0.000 0.833 169 D CB -0.445 40.451 40.800 0.160 0.000 0.961 169 D HN 0.606 nan 8.370 nan 0.000 0.470 170 E N -0.257 120.028 120.200 0.142 0.000 2.107 170 E HA -0.134 4.212 4.350 -0.007 0.000 0.191 170 E C 2.041 178.695 176.600 0.089 0.000 0.982 170 E CA 0.393 56.831 56.400 0.062 0.000 0.809 170 E CB -0.368 29.382 29.700 0.083 0.000 0.756 170 E HN 0.423 nan 8.360 nan 0.000 0.459 171 Y N 0.327 120.573 120.300 -0.089 0.000 2.153 171 Y HA -0.106 4.439 4.550 -0.008 0.000 0.289 171 Y C 0.814 176.510 175.900 -0.340 0.000 1.127 171 Y CA 1.006 58.859 58.100 -0.412 0.000 1.131 171 Y CB -0.035 37.658 38.460 -1.279 0.000 0.995 171 Y HN -0.171 nan 8.280 nan 0.000 0.505 172 F N 1.209 121.132 119.950 -0.046 0.000 2.640 172 F HA 0.214 4.737 4.527 -0.007 0.000 0.354 172 F C -0.809 174.924 175.800 -0.111 0.000 1.213 172 F CA -0.251 57.546 58.000 -0.338 0.000 1.314 172 F CB -0.584 38.225 39.000 -0.317 0.000 1.679 172 F HN -0.124 nan 8.300 nan 0.000 0.622 173 F N 1.392 121.328 119.950 -0.023 0.000 2.581 173 F HA 0.596 5.120 4.527 -0.005 0.000 0.311 173 F C -0.885 174.962 175.800 0.080 0.000 1.113 173 F CA -1.633 56.380 58.000 0.020 0.000 0.935 173 F CB 1.292 40.295 39.000 0.005 0.000 1.232 173 F HN -0.040 nan 8.300 nan 0.000 0.445 174 I N 8.635 128.866 120.570 -0.565 0.000 2.307 174 I HA 0.266 4.432 4.170 -0.007 0.000 0.287 174 I C -1.909 173.737 176.117 -0.785 0.000 1.054 174 I CA -1.641 59.332 61.300 -0.544 0.000 1.218 174 I CB 1.066 38.743 38.000 -0.538 0.000 1.398 174 I HN 0.470 nan 8.210 nan 0.000 0.475 175 P HA -0.173 nan 4.420 nan 0.000 0.217 175 P C 1.317 178.551 177.300 -0.110 0.000 1.151 175 P CA 1.318 64.360 63.100 -0.097 0.000 0.828 175 P CB -0.052 31.729 31.700 0.135 0.000 0.788 176 Y N -1.049 119.220 120.300 -0.053 0.000 2.497 176 Y HA 0.085 4.631 4.550 -0.007 0.000 0.292 176 Y C 1.680 177.560 175.900 -0.034 0.000 1.137 176 Y CA 0.537 58.621 58.100 -0.027 0.000 1.285 176 Y CB -1.111 37.337 38.460 -0.020 0.000 0.991 176 Y HN -0.179 nan 8.280 nan 0.000 0.556 177 R N 0.486 120.750 120.500 -0.393 0.000 2.397 177 R HA 0.045 4.381 4.340 -0.007 0.000 0.241 177 R C 0.130 176.303 176.300 -0.211 0.000 0.914 177 R CA 0.249 56.212 56.100 -0.229 0.000 1.071 177 R CB -0.141 29.992 30.300 -0.278 0.000 1.116 177 R HN 0.239 nan 8.270 nan 0.000 0.524 178 N N 2.547 121.093 118.700 -0.257 0.000 2.699 178 N HA -0.238 4.498 4.740 -0.007 0.000 0.256 178 N C -1.228 174.144 175.510 -0.231 0.000 0.993 178 N CA 1.018 53.983 53.050 -0.142 0.000 0.759 178 N CB -0.637 37.890 38.487 0.066 0.000 0.906 178 N HN 0.501 nan 8.380 nan 0.000 0.541 179 E N -0.785 118.992 120.200 -0.705 0.000 2.304 179 E HA 0.614 4.960 4.350 -0.007 0.000 0.277 179 E C -0.666 175.676 176.600 -0.430 0.000 0.898 179 E CA -0.493 55.695 56.400 -0.352 0.000 0.764 179 E CB 1.080 30.662 29.700 -0.197 0.000 1.216 179 E HN 0.377 nan 8.360 nan 0.000 0.419 180 A N 3.513 126.358 122.820 0.042 0.000 2.466 180 A HA 0.125 4.441 4.320 -0.007 0.000 0.238 180 A C 1.008 178.604 177.584 0.020 0.000 1.074 180 A CA 0.176 52.320 52.037 0.179 0.000 0.774 180 A CB 0.631 19.787 19.000 0.260 0.000 1.015 180 A HN 0.912 nan 8.150 nan 0.000 0.498 181 R N 0.946 121.436 120.500 -0.017 0.000 2.073 181 R HA 0.104 4.440 4.340 -0.007 0.000 0.229 181 R C 0.984 177.251 176.300 -0.054 0.000 1.120 181 R CA 1.487 57.524 56.100 -0.105 0.000 0.967 181 R CB -0.039 30.066 30.300 -0.326 0.000 0.862 181 R HN 0.902 nan 8.270 nan 0.000 0.436 182 G N -0.663 108.127 108.800 -0.016 0.000 2.947 182 G HA2 0.286 4.242 3.960 -0.007 0.000 0.293 182 G HA3 0.286 4.242 3.960 -0.007 0.000 0.293 182 G C -0.191 174.761 174.900 0.087 0.000 1.243 182 G CA -0.181 44.906 45.100 -0.022 0.000 0.802 182 G HN 0.169 nan 8.290 nan 0.000 0.560 183 I N -1.233 119.378 120.570 0.069 0.000 3.793 183 I HA 0.577 4.742 4.170 -0.007 0.000 0.315 183 I C 1.070 177.423 176.117 0.394 0.000 1.275 183 I CA 0.149 61.586 61.300 0.229 0.000 1.214 183 I CB -0.026 38.015 38.000 0.068 0.000 1.018 183 I HN 1.434 nan 8.210 nan 0.000 0.439 184 G N -0.116 108.856 108.800 0.287 0.000 2.512 184 G HA2 0.364 4.319 3.960 -0.007 0.000 0.210 184 G HA3 0.364 4.319 3.960 -0.007 0.000 0.210 184 G C 0.038 175.154 174.900 0.359 0.000 1.295 184 G CA -0.372 44.967 45.100 0.399 0.000 0.934 184 G HN 1.381 nan 8.290 nan 0.000 0.554 185 G N -2.003 107.007 108.800 0.351 0.000 2.451 185 G HA2 0.500 4.456 3.960 -0.007 0.000 0.083 185 G HA3 0.500 4.456 3.960 -0.007 0.000 0.083 185 G C -1.215 173.788 174.900 0.172 0.000 1.107 185 G CA 0.034 45.259 45.100 0.209 0.000 1.117 185 G HN 1.527 nan 8.290 nan 0.000 0.454 186 L N 0.209 121.442 121.223 0.017 0.000 2.381 186 L HA 0.833 5.169 4.340 -0.007 0.000 0.268 186 L C -1.334 175.664 176.870 0.215 0.000 0.997 186 L CA -0.782 54.127 54.840 0.114 0.000 0.818 186 L CB 2.348 44.359 42.059 -0.080 0.000 1.310 186 L HN 0.560 nan 8.230 nan 0.000 0.416 187 F N 3.956 123.957 119.950 0.086 0.000 2.581 187 F HA 0.726 5.248 4.527 -0.007 0.000 0.311 187 F C -1.317 174.159 175.800 -0.539 0.000 1.113 187 F CA -0.772 57.073 58.000 -0.258 0.000 0.935 187 F CB 1.659 40.485 39.000 -0.289 0.000 1.232 187 F HN 0.291 nan 8.300 nan 0.000 0.445 188 F N 2.710 121.738 119.950 -1.536 0.000 2.645 188 F HA 0.780 5.303 4.527 -0.007 0.000 0.310 188 F C -1.870 172.990 175.800 -1.567 0.000 1.102 188 F CA -0.860 56.099 58.000 -1.735 0.000 0.952 188 F CB 1.514 39.502 39.000 -1.686 0.000 1.326 188 F HN 0.386 nan 8.300 nan 0.000 0.456 189 D N -0.199 119.561 120.400 -1.067 0.000 2.615 189 D HA 0.269 4.904 4.640 -0.007 0.000 0.267 189 D C -1.049 175.234 176.300 -0.028 0.000 1.236 189 D CA 0.009 53.718 54.000 -0.486 0.000 0.839 189 D CB 1.989 42.492 40.800 -0.495 0.000 1.380 189 D HN 0.723 nan 8.370 nan 0.000 0.433 190 D N 0.382 120.746 120.400 -0.059 0.000 2.751 190 D HA -0.220 4.416 4.640 -0.007 0.000 0.233 190 D C 0.004 176.332 176.300 0.047 0.000 1.149 190 D CA 0.337 54.197 54.000 -0.234 0.000 0.682 190 D CB -1.150 39.455 40.800 -0.326 0.000 1.068 190 D HN 0.168 nan 8.370 nan 0.000 0.429 191 L N 1.721 123.096 121.223 0.254 0.000 2.363 191 L HA 0.246 4.582 4.340 -0.007 0.000 0.286 191 L C 0.710 177.740 176.870 0.267 0.000 1.106 191 L CA 0.149 55.112 54.840 0.205 0.000 0.859 191 L CB 0.275 42.506 42.059 0.287 0.000 1.223 191 L HN 0.114 nan 8.230 nan 0.000 0.446 192 N N 1.619 120.326 118.700 0.013 0.000 2.261 192 N HA -0.035 4.701 4.740 -0.007 0.000 0.241 192 N C 0.518 175.955 175.510 -0.122 0.000 1.374 192 N CA 0.226 53.211 53.050 -0.109 0.000 0.802 192 N CB -0.368 37.756 38.487 -0.605 0.000 1.339 192 N HN 0.683 nan 8.380 nan 0.000 0.498 193 E N -0.705 119.362 120.200 -0.222 0.000 2.208 193 E HA -0.046 4.300 4.350 -0.007 0.000 0.193 193 E C -0.373 176.173 176.600 -0.090 0.000 0.988 193 E CA 0.296 56.540 56.400 -0.259 0.000 0.828 193 E CB -0.043 29.374 29.700 -0.473 0.000 0.763 193 E HN 0.217 nan 8.360 nan 0.000 0.478 194 W N 1.747 123.142 121.300 0.159 0.000 2.485 194 W HA 0.419 5.075 4.660 -0.007 0.000 0.364 194 W C -2.291 174.417 176.519 0.314 0.000 1.171 194 W CA -3.135 54.321 57.345 0.186 0.000 1.304 194 W CB -0.866 28.687 29.460 0.155 0.000 1.335 194 W HN -0.189 nan 8.180 nan 0.000 0.643 195 P HA -0.088 nan 4.420 nan 0.000 0.267 195 P C 0.939 178.576 177.300 0.561 0.000 1.200 195 P CA 0.142 63.545 63.100 0.506 0.000 0.772 195 P CB 0.430 32.332 31.700 0.336 0.000 0.855 196 F N 2.507 122.673 119.950 0.360 0.000 2.111 196 F HA -0.331 4.192 4.527 -0.007 0.000 0.300 196 F C 1.798 177.687 175.800 0.148 0.000 1.088 196 F CA 1.984 59.980 58.000 -0.007 0.000 1.243 196 F CB -0.215 38.512 39.000 -0.455 0.000 0.996 196 F HN 0.367 nan 8.300 nan 0.000 0.483 197 E N 0.233 120.659 120.200 0.376 0.000 2.058 197 E HA -0.262 4.083 4.350 -0.007 0.000 0.194 197 E C 2.114 178.808 176.600 0.156 0.000 0.997 197 E CA 1.796 58.371 56.400 0.290 0.000 0.801 197 E CB -0.387 29.449 29.700 0.225 0.000 0.746 197 E HN 0.444 nan 8.360 nan 0.000 0.450 198 K N 0.319 120.827 120.400 0.180 0.000 2.057 198 K HA -0.102 4.214 4.320 -0.007 0.000 0.206 198 K C 1.935 178.669 176.600 0.225 0.000 1.050 198 K CA 1.394 57.785 56.287 0.172 0.000 0.935 198 K CB -0.192 32.380 32.500 0.120 0.000 0.715 198 K HN 0.193 nan 8.250 nan 0.000 0.439 199 C N 0.616 120.065 119.300 0.248 0.000 2.429 199 C HA -0.108 4.348 4.460 -0.007 0.000 0.277 199 C C 2.399 177.058 174.990 -0.552 0.000 1.262 199 C CA 0.314 59.358 59.018 0.043 0.000 1.733 199 C CB -1.147 26.689 27.740 0.159 0.000 2.010 199 C HN 0.561 nan 8.230 nan 0.000 0.483 200 F N 2.180 121.611 119.950 -0.865 0.000 2.102 200 F HA -0.110 4.413 4.527 -0.007 0.000 0.298 200 F C 2.269 177.776 175.800 -0.489 0.000 1.105 200 F CA 1.833 59.316 58.000 -0.861 0.000 1.239 200 F CB -1.005 37.689 39.000 -0.511 0.000 0.991 200 F HN 0.331 nan 8.300 nan 0.000 0.474 201 E N -0.799 119.210 120.200 -0.318 0.000 2.118 201 E HA -0.272 4.074 4.350 -0.007 0.000 0.195 201 E C 2.147 178.658 176.600 -0.147 0.000 0.992 201 E CA 1.610 57.860 56.400 -0.250 0.000 0.804 201 E CB -0.561 29.150 29.700 0.017 0.000 0.741 201 E HN 0.461 nan 8.360 nan 0.000 0.458 202 F N 1.083 120.782 119.950 -0.418 0.000 2.102 202 F HA -0.195 4.329 4.527 -0.006 0.000 0.298 202 F C 2.236 177.744 175.800 -0.487 0.000 1.105 202 F CA 1.443 58.898 58.000 -0.907 0.000 1.239 202 F CB -0.365 38.082 39.000 -0.922 0.000 0.991 202 F HN -0.061 nan 8.300 nan 0.000 0.474 203 V N -1.111 118.576 119.914 -0.378 0.000 2.626 203 V HA -0.225 3.891 4.120 -0.007 0.000 0.252 203 V C 1.958 177.937 176.094 -0.193 0.000 1.067 203 V CA 1.837 64.017 62.300 -0.200 0.000 1.081 203 V CB -1.139 30.725 31.823 0.067 0.000 0.686 203 V HN 0.498 nan 8.190 nan 0.000 0.468 204 Q N 1.097 120.625 119.800 -0.453 0.000 2.084 204 Q HA -0.065 4.270 4.340 -0.007 0.000 0.202 204 Q C 2.534 178.448 176.000 -0.143 0.000 0.978 204 Q CA 1.987 57.499 55.803 -0.484 0.000 0.844 204 Q CB -0.501 27.749 28.738 -0.814 0.000 0.898 204 Q HN 0.765 nan 8.270 nan 0.000 0.426 205 A N 0.353 123.042 122.820 -0.219 0.000 1.902 205 A HA -0.135 4.181 4.320 -0.007 0.000 0.217 205 A C 2.331 179.846 177.584 -0.114 0.000 1.181 205 A CA 1.310 53.267 52.037 -0.132 0.000 0.623 205 A CB -0.636 18.299 19.000 -0.109 0.000 0.818 205 A HN 0.212 nan 8.150 nan 0.000 0.443 206 V N -0.159 119.600 119.914 -0.258 0.000 2.358 206 V HA -0.153 3.963 4.120 -0.007 0.000 0.246 206 V C 2.810 179.036 176.094 0.219 0.000 1.047 206 V CA 1.896 64.172 62.300 -0.039 0.000 1.035 206 V CB -1.406 30.315 31.823 -0.169 0.000 0.658 206 V HN 0.604 nan 8.190 nan 0.000 0.452 207 G N -0.297 108.609 108.800 0.176 0.000 2.421 207 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.216 207 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.216 207 G C 1.645 176.654 174.900 0.182 0.000 1.171 207 G CA 1.095 46.330 45.100 0.225 0.000 0.775 207 G HN 0.486 nan 8.290 nan 0.000 0.543 208 K N 0.557 121.047 120.400 0.150 0.000 2.057 208 K HA -0.027 4.289 4.320 -0.007 0.000 0.207 208 K C 2.607 179.221 176.600 0.024 0.000 1.049 208 K CA 1.465 57.802 56.287 0.082 0.000 0.931 208 K CB -0.700 31.839 32.500 0.064 0.000 0.714 208 K HN 0.220 nan 8.250 nan 0.000 0.440 209 G N 0.370 109.198 108.800 0.046 0.000 2.450 209 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.220 209 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.220 209 G C 1.362 176.036 174.900 -0.376 0.000 1.130 209 G CA 0.998 46.085 45.100 -0.022 0.000 0.760 209 G HN 0.498 nan 8.290 nan 0.000 0.557 210 Y N 1.112 121.107 120.300 -0.508 0.000 2.128 210 Y HA -0.157 4.388 4.550 -0.007 0.000 0.284 210 Y C 2.810 178.473 175.900 -0.395 0.000 1.154 210 Y CA 2.062 59.686 58.100 -0.794 0.000 1.149 210 Y CB -0.286 37.970 38.460 -0.340 0.000 0.976 210 Y HN 0.195 nan 8.280 nan 0.000 0.505 211 M N -0.157 119.229 119.600 -0.357 0.000 2.117 211 M HA -0.217 4.259 4.480 -0.007 0.000 0.262 211 M C 1.585 177.713 176.300 -0.286 0.000 1.065 211 M CA 1.869 56.971 55.300 -0.329 0.000 1.114 211 M CB -0.350 32.190 32.600 -0.101 0.000 1.361 211 M HN 0.202 nan 8.290 nan 0.000 0.408 212 D N 0.398 120.655 120.400 -0.239 0.000 2.178 212 D HA -0.051 4.585 4.640 -0.007 0.000 0.202 212 D C 1.944 178.117 176.300 -0.213 0.000 0.974 212 D CA 1.437 55.330 54.000 -0.179 0.000 0.841 212 D CB -0.060 40.665 40.800 -0.125 0.000 0.953 212 D HN 0.344 nan 8.370 nan 0.000 0.478 213 A N -0.356 122.246 122.820 -0.363 0.000 1.898 213 A HA -0.136 4.180 4.320 -0.007 0.000 0.214 213 A C 2.060 179.607 177.584 -0.061 0.000 1.183 213 A CA 0.823 52.642 52.037 -0.364 0.000 0.622 213 A CB -0.560 17.852 19.000 -0.981 0.000 0.824 213 A HN 0.263 nan 8.150 nan 0.000 0.444 214 Y N -0.019 120.082 120.300 -0.331 0.000 2.343 214 Y HA 0.099 4.645 4.550 -0.007 0.000 0.294 214 Y C 1.940 177.737 175.900 -0.172 0.000 1.122 214 Y CA 0.308 58.293 58.100 -0.191 0.000 1.173 214 Y CB 0.054 38.230 38.460 -0.474 0.000 1.077 214 Y HN 0.161 nan 8.280 nan 0.000 0.542 215 I N 1.369 121.770 120.570 -0.281 0.000 2.226 215 I HA -0.170 3.996 4.170 -0.007 0.000 0.245 215 I C -0.608 175.370 176.117 -0.232 0.000 1.100 215 I CA 1.241 62.369 61.300 -0.286 0.000 1.374 215 I CB -2.463 35.437 38.000 -0.167 0.000 1.057 215 I HN 0.174 nan 8.210 nan 0.000 0.413 216 P HA -0.073 nan 4.420 nan 0.000 0.218 216 P C 2.147 179.378 177.300 -0.115 0.000 1.149 216 P CA 1.271 64.306 63.100 -0.109 0.000 0.817 216 P CB 0.067 31.727 31.700 -0.066 0.000 0.785 217 I N -1.345 119.138 120.570 -0.145 0.000 2.252 217 I HA -0.187 3.979 4.170 -0.007 0.000 0.245 217 I C 2.171 178.167 176.117 -0.201 0.000 1.102 217 I CA 1.137 62.356 61.300 -0.134 0.000 1.385 217 I CB -0.739 37.204 38.000 -0.095 0.000 1.064 217 I HN -0.190 nan 8.210 nan 0.000 0.414 218 V N 1.161 120.850 119.914 -0.375 0.000 2.282 218 V HA -0.357 3.759 4.120 -0.007 0.000 0.249 218 V C 2.303 178.299 176.094 -0.164 0.000 1.057 218 V CA 2.377 64.480 62.300 -0.329 0.000 1.032 218 V CB -0.954 30.595 31.823 -0.456 0.000 0.645 218 V HN 0.563 nan 8.190 nan 0.000 0.447 219 N N 0.088 118.701 118.700 -0.145 0.000 2.166 219 N HA -0.218 4.518 4.740 -0.007 0.000 0.186 219 N C 2.139 177.615 175.510 -0.057 0.000 1.019 219 N CA 1.588 54.587 53.050 -0.084 0.000 0.856 219 N CB -0.037 38.405 38.487 -0.075 0.000 0.993 219 N HN 0.447 nan 8.380 nan 0.000 0.426 220 R N 0.086 120.551 120.500 -0.058 0.000 2.153 220 R HA 0.067 4.403 4.340 -0.007 0.000 0.218 220 R C 1.306 177.593 176.300 -0.022 0.000 1.072 220 R CA 0.782 56.862 56.100 -0.033 0.000 0.990 220 R CB 0.215 30.499 30.300 -0.026 0.000 0.889 220 R HN 0.106 nan 8.270 nan 0.000 0.452 221 R N 0.332 120.818 120.500 -0.023 0.000 2.335 221 R HA 0.037 4.373 4.340 -0.007 0.000 0.210 221 R C 1.673 177.992 176.300 0.031 0.000 0.892 221 R CA 0.463 56.569 56.100 0.010 0.000 1.048 221 R CB 0.110 30.431 30.300 0.035 0.000 1.067 221 R HN 0.324 nan 8.270 nan 0.000 0.524 222 K N 0.499 120.903 120.400 0.007 0.000 2.280 222 K HA -0.039 4.276 4.320 -0.007 0.000 0.202 222 K C 0.632 177.267 176.600 0.058 0.000 1.047 222 K CA 1.262 57.565 56.287 0.026 0.000 0.942 222 K CB 0.001 32.499 32.500 -0.003 0.000 0.739 222 K HN -0.064 nan 8.250 nan 0.000 0.457 223 N N 1.043 119.765 118.700 0.037 0.000 2.230 223 N HA 0.025 4.761 4.740 -0.007 0.000 0.202 223 N C -0.598 174.931 175.510 0.033 0.000 1.119 223 N CA 0.208 53.280 53.050 0.037 0.000 0.851 223 N CB 0.711 39.203 38.487 0.009 0.000 0.990 223 N HN 0.138 nan 8.380 nan 0.000 0.497 224 T N 3.014 117.590 114.554 0.037 0.000 2.853 224 T HA 0.159 4.505 4.350 -0.007 0.000 0.298 224 T C -2.321 172.409 174.700 0.050 0.000 0.978 224 T CA -0.750 61.328 62.100 -0.038 0.000 1.152 224 T CB 1.004 69.769 68.868 -0.171 0.000 0.914 224 T HN 0.024 nan 8.240 nan 0.000 0.539 225 P HA 0.224 nan 4.420 nan 0.000 0.269 225 P C -0.998 176.382 177.300 0.134 0.000 1.209 225 P CA -0.163 62.933 63.100 -0.007 0.000 0.776 225 P CB 0.225 31.885 31.700 -0.067 0.000 0.876 226 Y N -1.587 118.748 120.300 0.058 0.000 2.615 226 Y HA 0.796 5.342 4.550 -0.007 0.000 0.341 226 Y C -0.377 175.543 175.900 0.035 0.000 1.089 226 Y CA -1.192 56.967 58.100 0.097 0.000 1.049 226 Y CB 0.704 39.239 38.460 0.125 0.000 1.296 226 Y HN 0.420 nan 8.280 nan 0.000 0.470 227 T N -2.768 111.903 114.554 0.196 0.000 2.940 227 T HA 0.295 4.640 4.350 -0.007 0.000 0.288 227 T C 0.554 175.356 174.700 0.168 0.000 1.045 227 T CA -0.305 61.852 62.100 0.095 0.000 1.018 227 T CB 1.946 70.854 68.868 0.066 0.000 1.151 227 T HN 0.981 nan 8.240 nan 0.000 0.529 228 E N 0.118 120.380 120.200 0.103 0.000 2.118 228 E HA -0.245 4.101 4.350 -0.007 0.000 0.195 228 E C 1.805 178.481 176.600 0.127 0.000 0.992 228 E CA 1.440 57.904 56.400 0.106 0.000 0.804 228 E CB -0.088 29.651 29.700 0.064 0.000 0.741 228 E HN 0.711 nan 8.360 nan 0.000 0.458 229 Q N 0.293 120.172 119.800 0.131 0.000 2.119 229 Q HA -0.147 4.188 4.340 -0.007 0.000 0.201 229 Q C 2.086 178.228 176.000 0.237 0.000 0.972 229 Q CA 1.538 57.442 55.803 0.167 0.000 0.847 229 Q CB -0.069 28.752 28.738 0.139 0.000 0.903 229 Q HN 0.361 nan 8.270 nan 0.000 0.433 230 Q N -0.307 119.626 119.800 0.222 0.000 2.167 230 Q HA -0.085 4.251 4.340 -0.007 0.000 0.202 230 Q C 2.078 178.240 176.000 0.270 0.000 0.970 230 Q CA 1.249 57.236 55.803 0.307 0.000 0.855 230 Q CB 0.048 28.841 28.738 0.091 0.000 0.911 230 Q HN 0.235 nan 8.270 nan 0.000 0.438 231 V N 1.119 121.125 119.914 0.153 0.000 2.358 231 V HA -0.253 3.862 4.120 -0.007 0.000 0.246 231 V C 2.154 178.247 176.094 -0.001 0.000 1.047 231 V CA 1.919 64.230 62.300 0.018 0.000 1.035 231 V CB -0.498 31.347 31.823 0.036 0.000 0.658 231 V HN 0.400 nan 8.190 nan 0.000 0.452 232 E N -0.238 120.019 120.200 0.095 0.000 2.058 232 E HA -0.279 4.066 4.350 -0.007 0.000 0.194 232 E C 2.116 178.835 176.600 0.200 0.000 0.997 232 E CA 1.732 58.193 56.400 0.103 0.000 0.801 232 E CB -0.208 29.621 29.700 0.214 0.000 0.746 232 E HN 0.551 nan 8.360 nan 0.000 0.450 233 F N 1.923 121.980 119.950 0.178 0.000 2.095 233 F HA -0.237 4.286 4.527 -0.007 0.000 0.298 233 F C 2.459 178.270 175.800 0.018 0.000 1.104 233 F CA 2.174 60.298 58.000 0.207 0.000 1.232 233 F CB -0.588 38.560 39.000 0.247 0.000 0.987 233 F HN 0.060 nan 8.300 nan 0.000 0.475 234 Q N 0.277 119.940 119.800 -0.229 0.000 2.077 234 Q HA -0.284 4.052 4.340 -0.007 0.000 0.206 234 Q C 2.105 177.754 176.000 -0.585 0.000 0.989 234 Q CA 2.428 57.857 55.803 -0.623 0.000 0.853 234 Q CB -0.302 28.058 28.738 -0.630 0.000 0.907 234 Q HN 0.637 nan 8.270 nan 0.000 0.418 235 E N -0.647 119.275 120.200 -0.464 0.000 2.072 235 E HA -0.154 4.192 4.350 -0.007 0.000 0.191 235 E C 1.826 178.007 176.600 -0.697 0.000 0.985 235 E CA 1.031 57.106 56.400 -0.542 0.000 0.801 235 E CB -0.131 29.264 29.700 -0.507 0.000 0.750 235 E HN 0.341 nan 8.360 nan 0.000 0.452 236 F N 1.065 120.586 119.950 -0.716 0.000 2.134 236 F HA -0.154 4.368 4.527 -0.007 0.000 0.299 236 F C 2.446 177.725 175.800 -0.868 0.000 1.097 236 F CA 1.030 58.393 58.000 -1.062 0.000 1.264 236 F CB -0.068 37.791 39.000 -1.901 0.000 1.001 236 F HN -0.123 nan 8.300 nan 0.000 0.479 237 R N 0.304 120.492 120.500 -0.520 0.000 2.120 237 R HA -0.078 4.257 4.340 -0.007 0.000 0.234 237 R C 2.151 178.361 176.300 -0.149 0.000 1.123 237 R CA 0.981 56.916 56.100 -0.275 0.000 0.975 237 R CB -0.766 29.388 30.300 -0.243 0.000 0.866 237 R HN 0.312 nan 8.270 nan 0.000 0.446 238 R N -0.449 119.898 120.500 -0.256 0.000 2.189 238 R HA -0.023 4.313 4.340 -0.007 0.000 0.223 238 R C 2.219 178.340 176.300 -0.298 0.000 1.092 238 R CA 0.938 56.907 56.100 -0.218 0.000 0.989 238 R CB -0.336 29.749 30.300 -0.359 0.000 0.876 238 R HN 0.293 nan 8.270 nan 0.000 0.457 239 G N 1.001 109.432 108.800 -0.614 0.000 2.422 239 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.218 239 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.218 239 G C 1.399 176.236 174.900 -0.105 0.000 1.146 239 G CA 0.221 44.758 45.100 -0.939 0.000 0.769 239 G HN 0.141 nan 8.290 nan 0.000 0.547 240 R N -0.675 119.813 120.500 -0.020 0.000 2.096 240 R HA -0.063 4.273 4.340 -0.007 0.000 0.235 240 R C 2.169 178.581 176.300 0.187 0.000 1.127 240 R CA 0.986 57.172 56.100 0.142 0.000 0.968 240 R CB -0.919 29.441 30.300 0.100 0.000 0.861 240 R HN 0.533 nan 8.270 nan 0.000 0.440 241 Y N 1.286 121.616 120.300 0.049 0.000 2.163 241 Y HA -0.191 4.355 4.550 -0.007 0.000 0.288 241 Y C 2.412 178.421 175.900 0.183 0.000 1.136 241 Y CA 1.587 59.747 58.100 0.100 0.000 1.147 241 Y CB -0.309 38.191 38.460 0.068 0.000 0.987 241 Y HN 0.097 nan 8.280 nan 0.000 0.509 242 A N 0.079 123.085 122.820 0.310 0.000 1.908 242 A HA -0.239 4.077 4.320 -0.007 0.000 0.218 242 A C 2.067 179.825 177.584 0.290 0.000 1.181 242 A CA 2.018 54.239 52.037 0.307 0.000 0.627 242 A CB -0.756 18.466 19.000 0.370 0.000 0.818 242 A HN 0.614 nan 8.150 nan 0.000 0.445 243 E N -1.490 118.924 120.200 0.356 0.000 2.058 243 E HA -0.206 4.140 4.350 -0.007 0.000 0.194 243 E C 1.776 178.481 176.600 0.175 0.000 0.997 243 E CA 1.410 57.989 56.400 0.298 0.000 0.801 243 E CB -0.287 29.646 29.700 0.387 0.000 0.746 243 E HN 0.707 nan 8.360 nan 0.000 0.450 244 F N 2.184 122.142 119.950 0.014 0.000 2.102 244 F HA -0.214 4.308 4.527 -0.008 0.000 0.298 244 F C 1.867 177.627 175.800 -0.067 0.000 1.105 244 F CA 1.519 59.473 58.000 -0.077 0.000 1.239 244 F CB -0.077 38.815 39.000 -0.180 0.000 0.991 244 F HN -0.061 nan 8.300 nan 0.000 0.474 245 N N 0.448 119.203 118.700 0.091 0.000 2.188 245 N HA -0.114 4.621 4.740 -0.007 0.000 0.184 245 N C 1.843 177.344 175.510 -0.014 0.000 1.018 245 N CA 1.530 54.615 53.050 0.058 0.000 0.858 245 N CB -0.421 38.140 38.487 0.123 0.000 0.989 245 N HN 0.359 nan 8.380 nan 0.000 0.426 246 L N -0.638 120.590 121.223 0.008 0.000 2.307 246 L HA 0.097 4.433 4.340 -0.007 0.000 0.211 246 L C 1.664 178.503 176.870 -0.052 0.000 1.099 246 L CA 0.329 55.169 54.840 -0.000 0.000 0.816 246 L CB 0.160 42.242 42.059 0.037 0.000 0.952 246 L HN -0.035 nan 8.230 nan 0.000 0.455 247 V N -0.789 119.075 119.914 -0.083 0.000 2.795 247 V HA 0.014 4.130 4.120 -0.007 0.000 0.243 247 V C 1.828 177.815 176.094 -0.179 0.000 1.069 247 V CA 1.103 63.348 62.300 -0.092 0.000 1.089 247 V CB 0.620 32.440 31.823 -0.004 0.000 0.756 247 V HN 0.246 nan 8.190 nan 0.000 0.471 248 I N -0.864 119.477 120.570 -0.382 0.000 3.443 248 I HA 0.166 4.332 4.170 -0.007 0.000 0.277 248 I C 0.716 176.482 176.117 -0.584 0.000 1.169 248 I CA 0.093 61.048 61.300 -0.576 0.000 1.419 248 I CB 0.268 37.674 38.000 -0.990 0.000 1.331 248 I HN 0.211 nan 8.210 nan 0.000 0.458 249 D N 1.620 121.631 120.400 -0.648 0.000 2.487 249 D HA -0.022 4.614 4.640 -0.007 0.000 0.243 249 D C 1.299 177.597 176.300 -0.004 0.000 1.154 249 D CA 0.503 54.354 54.000 -0.247 0.000 0.876 249 D CB 0.797 41.615 40.800 0.030 0.000 1.161 249 D HN 0.023 nan 8.370 nan 0.000 0.478 250 R N 2.566 123.158 120.500 0.152 0.000 2.090 250 R HA 0.000 4.336 4.340 -0.007 0.000 0.228 250 R C 2.210 178.615 176.300 0.175 0.000 1.110 250 R CA 1.067 57.257 56.100 0.149 0.000 0.973 250 R CB -0.150 30.261 30.300 0.186 0.000 0.869 250 R HN 0.600 nan 8.270 nan 0.000 0.440 251 G N 0.114 109.037 108.800 0.205 0.000 2.418 251 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.217 251 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.217 251 G C 1.339 176.369 174.900 0.217 0.000 1.158 251 G CA 1.244 46.474 45.100 0.215 0.000 0.771 251 G HN 0.231 nan 8.290 nan 0.000 0.545 252 T N 0.876 115.533 114.554 0.172 0.000 2.652 252 T HA -0.094 4.252 4.350 -0.007 0.000 0.267 252 T C 2.359 177.124 174.700 0.108 0.000 1.039 252 T CA 1.579 63.756 62.100 0.127 0.000 1.153 252 T CB -0.186 68.740 68.868 0.096 0.000 0.863 252 T HN 0.312 nan 8.240 nan 0.000 0.428 253 K N 0.130 120.591 120.400 0.102 0.000 2.057 253 K HA -0.054 4.262 4.320 -0.007 0.000 0.207 253 K C 2.017 178.695 176.600 0.130 0.000 1.049 253 K CA 1.263 57.601 56.287 0.085 0.000 0.931 253 K CB -0.342 32.197 32.500 0.065 0.000 0.714 253 K HN 0.240 nan 8.250 nan 0.000 0.440 254 F N 1.365 121.339 119.950 0.039 0.000 2.113 254 F HA -0.083 4.440 4.527 -0.007 0.000 0.297 254 F C 2.179 178.017 175.800 0.064 0.000 1.103 254 F CA 1.690 59.719 58.000 0.049 0.000 1.248 254 F CB -0.778 38.255 39.000 0.055 0.000 0.999 254 F HN 0.020 nan 8.300 nan 0.000 0.475 255 G N 0.778 109.648 108.800 0.115 0.000 2.476 255 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.218 255 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.218 255 G C 1.773 176.637 174.900 -0.060 0.000 1.164 255 G CA 1.310 46.422 45.100 0.021 0.000 0.768 255 G HN 0.435 nan 8.290 nan 0.000 0.560 256 L N -0.415 120.791 121.223 -0.029 0.000 2.093 256 L HA -0.055 4.281 4.340 -0.007 0.000 0.208 256 L C 3.100 179.926 176.870 -0.073 0.000 1.085 256 L CA 1.005 55.819 54.840 -0.042 0.000 0.755 256 L CB -0.403 41.647 42.059 -0.016 0.000 0.904 256 L HN 0.273 nan 8.230 nan 0.000 0.435 257 Q N -0.346 119.396 119.800 -0.097 0.000 2.172 257 Q HA -0.115 4.220 4.340 -0.007 0.000 0.200 257 Q C 2.158 178.055 176.000 -0.172 0.000 0.964 257 Q CA 1.636 57.373 55.803 -0.111 0.000 0.855 257 Q CB 0.036 28.727 28.738 -0.079 0.000 0.918 257 Q HN 0.537 nan 8.270 nan 0.000 0.444 258 S N -1.291 114.226 115.700 -0.306 0.000 2.605 258 S HA 0.247 4.713 4.470 -0.007 0.000 0.217 258 S C 1.135 175.649 174.600 -0.144 0.000 0.958 258 S CA 0.236 58.252 58.200 -0.306 0.000 0.919 258 S CB 0.628 63.443 63.200 -0.642 0.000 0.780 258 S HN 0.458 nan 8.310 nan 0.000 0.507 259 G N 0.334 109.067 108.800 -0.111 0.000 2.142 259 G HA2 -0.067 3.889 3.960 -0.007 0.000 0.225 259 G HA3 -0.067 3.889 3.960 -0.007 0.000 0.225 259 G C 0.403 175.264 174.900 -0.065 0.000 1.015 259 G CA -0.284 44.775 45.100 -0.069 0.000 0.716 259 G HN 1.016 nan 8.290 nan 0.000 0.508 260 G N -0.866 107.889 108.800 -0.075 0.000 2.651 260 G HA2 0.470 4.426 3.960 -0.007 0.000 0.260 260 G HA3 0.470 4.426 3.960 -0.007 0.000 0.260 260 G C 0.334 175.139 174.900 -0.157 0.000 1.216 260 G CA -0.198 44.858 45.100 -0.074 0.000 0.913 260 G HN 0.621 nan 8.290 nan 0.000 0.535 261 R N -0.049 120.268 120.500 -0.306 0.000 2.345 261 R HA 0.170 4.506 4.340 -0.007 0.000 0.331 261 R C 1.559 177.699 176.300 -0.268 0.000 1.067 261 R CA 0.194 56.031 56.100 -0.438 0.000 0.962 261 R CB -0.127 29.579 30.300 -0.989 0.000 0.987 261 R HN 0.536 nan 8.270 nan 0.000 0.451 262 T N 2.944 117.393 114.554 -0.176 0.000 2.624 262 T HA -0.172 4.173 4.350 -0.007 0.000 0.268 262 T C 1.144 175.795 174.700 -0.082 0.000 1.041 262 T CA 1.398 63.438 62.100 -0.100 0.000 1.159 262 T CB -0.013 68.811 68.868 -0.073 0.000 0.863 262 T HN 0.598 nan 8.240 nan 0.000 0.434 263 E N 0.906 121.043 120.200 -0.105 0.000 2.204 263 E HA -0.005 4.340 4.350 -0.007 0.000 0.194 263 E C 2.561 179.136 176.600 -0.042 0.000 0.989 263 E CA 0.576 56.941 56.400 -0.058 0.000 0.824 263 E CB -0.248 29.418 29.700 -0.056 0.000 0.756 263 E HN 0.406 nan 8.360 nan 0.000 0.477 264 S N 0.915 116.550 115.700 -0.107 0.000 2.371 264 S HA -0.035 4.431 4.470 -0.007 0.000 0.224 264 S C 2.129 176.748 174.600 0.032 0.000 1.029 264 S CA 0.545 58.725 58.200 -0.033 0.000 0.978 264 S CB -0.092 63.043 63.200 -0.108 0.000 0.833 264 S HN 0.188 nan 8.310 nan 0.000 0.466 265 I N 1.259 121.831 120.570 0.004 0.000 2.252 265 I HA -0.102 4.064 4.170 -0.007 0.000 0.245 265 I C 1.345 177.511 176.117 0.081 0.000 1.102 265 I CA 1.160 62.492 61.300 0.054 0.000 1.385 265 I CB -0.179 37.840 38.000 0.032 0.000 1.064 265 I HN 0.192 nan 8.210 nan 0.000 0.414 266 L N 1.057 122.317 121.223 0.062 0.000 2.629 266 L HA 0.110 4.446 4.340 -0.007 0.000 0.230 266 L C 2.104 179.040 176.870 0.110 0.000 1.151 266 L CA -0.071 54.821 54.840 0.086 0.000 0.924 266 L CB -0.280 41.815 42.059 0.060 0.000 1.137 266 L HN 0.318 nan 8.230 nan 0.000 0.457 267 I N -2.672 117.966 120.570 0.114 0.000 2.530 267 I HA -0.220 3.946 4.170 -0.007 0.000 0.257 267 I C 2.528 178.757 176.117 0.187 0.000 1.179 267 I CA 1.525 62.907 61.300 0.138 0.000 1.440 267 I CB -0.426 37.655 38.000 0.135 0.000 1.087 267 I HN 0.274 nan 8.210 nan 0.000 0.440 268 S N 1.552 117.379 115.700 0.211 0.000 2.447 268 S HA 0.053 4.519 4.470 -0.007 0.000 0.233 268 S C 0.988 175.845 174.600 0.429 0.000 1.006 268 S CA 0.148 58.528 58.200 0.299 0.000 0.957 268 S CB -0.963 62.407 63.200 0.284 0.000 0.773 268 S HN 0.485 nan 8.310 nan 0.000 0.507 269 L N 3.155 124.553 121.223 0.292 0.000 2.461 269 L HA 0.311 4.647 4.340 -0.007 0.000 0.272 269 L C -1.966 174.975 176.870 0.118 0.000 1.197 269 L CA -2.066 52.917 54.840 0.237 0.000 0.836 269 L CB 0.025 42.175 42.059 0.152 0.000 1.105 269 L HN 0.123 nan 8.230 nan 0.000 0.477 270 P HA 0.111 nan 4.420 nan 0.000 0.272 270 P C -2.229 174.926 177.300 -0.242 0.000 1.230 270 P CA -1.394 61.402 63.100 -0.507 0.000 0.788 270 P CB 0.282 31.674 31.700 -0.512 0.000 0.949 271 P HA -0.050 nan 4.420 nan 0.000 0.217 271 P C 0.114 177.331 177.300 -0.138 0.000 1.150 271 P CA 1.521 64.545 63.100 -0.126 0.000 0.832 271 P CB 0.435 32.072 31.700 -0.105 0.000 0.787 272 R N -0.728 119.647 120.500 -0.207 0.000 2.604 272 R HA 0.752 5.088 4.340 -0.007 0.000 0.281 272 R C -1.071 175.039 176.300 -0.318 0.000 1.020 272 R CA -0.688 55.282 56.100 -0.216 0.000 0.899 272 R CB 2.559 32.738 30.300 -0.201 0.000 1.205 272 R HN -0.044 nan 8.270 nan 0.000 0.450 273 A N 2.403 125.013 122.820 -0.349 0.000 2.469 273 A HA 0.792 5.108 4.320 -0.007 0.000 0.299 273 A C -0.937 176.252 177.584 -0.658 0.000 1.098 273 A CA -0.880 50.810 52.037 -0.578 0.000 0.737 273 A CB 1.688 20.271 19.000 -0.695 0.000 1.312 273 A HN 0.692 nan 8.150 nan 0.000 0.414 274 R N 0.289 120.218 120.500 -0.953 0.000 2.807 274 R HA 0.565 4.901 4.340 -0.007 0.000 0.276 274 R C -1.647 174.078 176.300 -0.959 0.000 0.979 274 R CA -0.544 54.979 56.100 -0.962 0.000 0.928 274 R CB 1.920 31.250 30.300 -1.617 0.000 1.191 274 R HN 0.738 nan 8.270 nan 0.000 0.471 275 W N 0.547 121.705 121.300 -0.237 0.000 2.883 275 W HA 0.525 5.181 4.660 -0.007 0.000 0.335 275 W C -0.408 176.253 176.519 0.237 0.000 1.083 275 W CA -0.818 56.558 57.345 0.051 0.000 1.233 275 W CB 2.468 31.962 29.460 0.056 0.000 1.412 275 W HN 0.766 nan 8.180 nan 0.000 0.490 276 G N 1.754 110.932 108.800 0.629 0.000 2.591 276 G HA2 0.400 4.356 3.960 -0.007 0.000 0.306 276 G HA3 0.400 4.356 3.960 -0.007 0.000 0.306 276 G C -2.125 173.053 174.900 0.464 0.000 1.334 276 G CA -0.737 44.694 45.100 0.551 0.000 0.981 276 G HN 0.336 nan 8.290 nan 0.000 0.491 277 Y N 2.448 122.911 120.300 0.272 0.000 2.650 277 Y HA 0.097 4.643 4.550 -0.007 0.000 0.331 277 Y C 1.113 177.126 175.900 0.189 0.000 1.165 277 Y CA 0.418 58.639 58.100 0.202 0.000 1.473 277 Y CB 0.298 38.840 38.460 0.138 0.000 1.224 277 Y HN 0.677 nan 8.280 nan 0.000 0.533 278 N N 3.012 121.433 118.700 -0.465 0.000 2.741 278 N HA -0.309 4.427 4.740 -0.007 0.000 0.251 278 N C -0.968 174.485 175.510 -0.095 0.000 1.112 278 N CA 1.043 53.874 53.050 -0.366 0.000 0.750 278 N CB -1.767 36.435 38.487 -0.475 0.000 1.119 278 N HN 0.816 nan 8.380 nan 0.000 0.561 279 W N 2.154 123.394 121.300 -0.101 0.000 2.322 279 W HA 0.283 4.939 4.660 -0.007 0.000 0.328 279 W C 0.098 176.547 176.519 -0.117 0.000 1.395 279 W CA 0.479 57.737 57.345 -0.146 0.000 1.267 279 W CB 0.415 29.740 29.460 -0.225 0.000 1.259 279 W HN 0.039 nan 8.180 nan 0.000 0.560 280 Q N 7.299 126.432 119.800 -1.112 0.000 2.327 280 Q HA 0.201 4.536 4.340 -0.007 0.000 0.265 280 Q C -2.206 173.166 176.000 -1.047 0.000 0.993 280 Q CA -1.940 53.228 55.803 -1.058 0.000 0.885 280 Q CB 2.278 30.740 28.738 -0.461 0.000 1.379 280 Q HN 0.282 nan 8.270 nan 0.000 0.408 281 P HA -0.025 nan 4.420 nan 0.000 0.267 281 P C -0.512 176.619 177.300 -0.281 0.000 1.200 281 P CA 0.071 62.899 63.100 -0.452 0.000 0.772 281 P CB 0.656 32.208 31.700 -0.246 0.000 0.855 282 E N 3.471 123.559 120.200 -0.188 0.000 2.414 282 E HA 0.070 4.415 4.350 -0.007 0.000 0.263 282 E C -1.869 174.676 176.600 -0.092 0.000 1.000 282 E CA -1.257 55.070 56.400 -0.122 0.000 0.914 282 E CB -0.330 29.324 29.700 -0.078 0.000 0.948 282 E HN 0.370 nan 8.360 nan 0.000 0.444 283 P HA -0.028 nan 4.420 nan 0.000 0.267 283 P C 0.661 177.944 177.300 -0.029 0.000 1.200 283 P CA 0.450 63.523 63.100 -0.044 0.000 0.772 283 P CB 0.495 32.174 31.700 -0.035 0.000 0.855 284 G N 0.993 109.785 108.800 -0.014 0.000 2.162 284 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.260 284 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.260 284 G C 0.280 175.178 174.900 -0.004 0.000 0.976 284 G CA 0.500 45.597 45.100 -0.005 0.000 0.655 284 G HN 0.906 nan 8.290 nan 0.000 0.533 285 T N -2.271 112.274 114.554 -0.014 0.000 2.927 285 T HA 0.721 5.067 4.350 -0.007 0.000 0.281 285 T C -0.736 173.963 174.700 -0.001 0.000 0.998 285 T CA -1.049 61.043 62.100 -0.015 0.000 1.019 285 T CB 2.761 71.602 68.868 -0.044 0.000 1.061 285 T HN -0.039 nan 8.240 nan 0.000 0.518 286 P HA -0.006 nan 4.420 nan 0.000 0.223 286 P C 0.897 178.169 177.300 -0.046 0.000 1.151 286 P CA 0.844 63.992 63.100 0.080 0.000 0.787 286 P CB 0.213 32.021 31.700 0.179 0.000 0.788 287 E N 0.942 120.994 120.200 -0.247 0.000 2.085 287 E HA -0.137 4.209 4.350 -0.007 0.000 0.194 287 E C 2.309 178.762 176.600 -0.245 0.000 0.994 287 E CA 1.823 57.790 56.400 -0.722 0.000 0.801 287 E CB -1.150 28.094 29.700 -0.760 0.000 0.743 287 E HN 0.224 nan 8.360 nan 0.000 0.453 288 A N 1.179 123.940 122.820 -0.099 0.000 2.015 288 A HA -0.185 4.131 4.320 -0.007 0.000 0.219 288 A C 2.047 179.684 177.584 0.088 0.000 1.163 288 A CA 1.553 53.586 52.037 -0.007 0.000 0.646 288 A CB -0.538 18.445 19.000 -0.028 0.000 0.806 288 A HN 0.295 nan 8.150 nan 0.000 0.448 289 R N -0.577 119.998 120.500 0.124 0.000 2.120 289 R HA -0.051 4.285 4.340 -0.007 0.000 0.234 289 R C 1.816 178.372 176.300 0.427 0.000 1.123 289 R CA 1.413 57.666 56.100 0.254 0.000 0.975 289 R CB -0.880 29.590 30.300 0.284 0.000 0.866 289 R HN 0.334 nan 8.270 nan 0.000 0.446 290 L N 2.086 123.514 121.223 0.343 0.000 1.990 290 L HA -0.194 4.142 4.340 -0.007 0.000 0.213 290 L C 2.205 179.278 176.870 0.338 0.000 1.072 290 L CA 2.735 57.793 54.840 0.363 0.000 0.755 290 L CB -0.738 41.465 42.059 0.239 0.000 0.889 290 L HN 0.538 nan 8.230 nan 0.000 0.432 291 T N -4.568 110.128 114.554 0.237 0.000 3.035 291 T HA -0.011 4.335 4.350 -0.007 0.000 0.259 291 T C 1.650 176.442 174.700 0.154 0.000 1.078 291 T CA 0.825 63.029 62.100 0.174 0.000 1.132 291 T CB -0.353 68.586 68.868 0.119 0.000 0.900 291 T HN 0.444 nan 8.240 nan 0.000 0.480 292 E N -0.336 119.965 120.200 0.168 0.000 2.107 292 E HA -0.003 4.343 4.350 -0.007 0.000 0.191 292 E C 1.495 178.203 176.600 0.181 0.000 0.982 292 E CA 1.038 57.524 56.400 0.143 0.000 0.809 292 E CB -0.016 29.760 29.700 0.126 0.000 0.756 292 E HN 0.652 nan 8.360 nan 0.000 0.459 293 Y N -1.478 118.862 120.300 0.068 0.000 2.921 293 Y HA 0.115 4.661 4.550 -0.007 0.000 0.246 293 Y C 1.505 177.393 175.900 -0.021 0.000 1.030 293 Y CA 0.012 58.083 58.100 -0.048 0.000 1.338 293 Y CB -0.208 38.145 38.460 -0.178 0.000 1.493 293 Y HN -0.136 nan 8.280 nan 0.000 0.452 294 F N 0.918 120.982 119.950 0.189 0.000 2.146 294 F HA -0.152 4.371 4.527 -0.007 0.000 0.298 294 F C 2.080 177.999 175.800 0.197 0.000 1.096 294 F CA 1.702 59.836 58.000 0.223 0.000 1.275 294 F CB -0.481 38.710 39.000 0.318 0.000 1.008 294 F HN 0.034 nan 8.300 nan 0.000 0.480 295 L N -0.473 120.940 121.223 0.317 0.000 2.291 295 L HA -0.101 4.235 4.340 -0.007 0.000 0.214 295 L C 2.148 179.112 176.870 0.157 0.000 1.120 295 L CA 1.584 56.566 54.840 0.236 0.000 0.799 295 L CB -0.978 41.195 42.059 0.190 0.000 0.925 295 L HN 0.292 nan 8.230 nan 0.000 0.446 296 T N -4.653 109.935 114.554 0.057 0.000 3.040 296 T HA -0.007 4.339 4.350 -0.007 0.000 0.250 296 T C 1.679 176.292 174.700 -0.145 0.000 1.058 296 T CA -0.140 61.953 62.100 -0.012 0.000 0.988 296 T CB 0.287 69.148 68.868 -0.011 0.000 0.993 296 T HN 0.118 nan 8.240 nan 0.000 0.519 297 K N 1.778 122.002 120.400 -0.294 0.000 2.002 297 K HA -0.022 4.294 4.320 -0.007 0.000 0.209 297 K C 0.708 177.035 176.600 -0.455 0.000 1.048 297 K CA 0.826 56.776 56.287 -0.561 0.000 0.930 297 K CB -0.158 31.697 32.500 -1.075 0.000 0.714 297 K HN 0.176 nan 8.250 nan 0.000 0.438 298 R N 0.378 120.682 120.500 -0.327 0.000 3.387 298 R HA -0.206 4.130 4.340 -0.007 0.000 0.254 298 R C -0.804 175.323 176.300 -0.288 0.000 1.006 298 R CA 0.774 56.762 56.100 -0.187 0.000 0.677 298 R CB -1.383 28.880 30.300 -0.063 0.000 1.063 298 R HN 0.338 nan 8.270 nan 0.000 0.453 299 Q N -1.087 118.358 119.800 -0.592 0.000 2.605 299 Q HA 0.178 4.514 4.340 -0.007 0.000 0.228 299 Q C -0.895 174.771 176.000 -0.557 0.000 0.805 299 Q CA -0.280 55.292 55.803 -0.384 0.000 0.894 299 Q CB 0.559 29.147 28.738 -0.250 0.000 1.469 299 Q HN 0.301 nan 8.270 nan 0.000 0.445 300 W N 2.937 124.188 121.300 -0.081 0.000 2.915 300 W HA 0.382 5.038 4.660 -0.006 0.000 0.276 300 W C 0.533 177.087 176.519 0.058 0.000 1.215 300 W CA 0.439 57.759 57.345 -0.041 0.000 1.514 300 W CB 1.183 30.534 29.460 -0.182 0.000 1.017 300 W HN 0.455 nan 8.180 nan 0.000 0.598 301 V N 0.000 120.073 119.914 0.265 0.000 2.409 301 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 301 V CA 0.000 62.416 62.300 0.193 0.000 1.235 301 V CB 0.000 31.915 31.823 0.153 0.000 1.184 301 V HN 0.000 nan 8.190 nan 0.000 0.556