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 3piu_1_A DATA FIRST_RESID 18 DATA SEQUENCE SYFLGWQEYE KNPYHEVHNT NGIIQMGLAE NQLCFDLLES WLAKNPEAAA DATA SEQUENCE FKKNGESIFA ELALFQDYHG LPAFKKAMVD FMAEIRGNKV TFDPNHLVLT DATA SEQUENCE AGATSANETF IFCLADPGEA VLIPTPYYPG FDRDLKWRTG VEIVPIHCTS DATA SEQUENCE SNGFQITETA LEEAYQEAEK RNLRVKGVLV TNPSNPLGTT MTRNELYLLL DATA SEQUENCE SFVEDKGIHL ISDEIYSGTA FSSPSFISVM EVLKDXXXXX XXEVWQRVHV DATA SEQUENCE VYSLSKDLGL PGFRVGAIYS NDDMVVAAAT KMSSFGLVSS QTQHLLSAML DATA SEQUENCE SDKKLTKNYI AENHKRLKQR QKKLVSGLQK SGISCLNGNA GLFCWVDMRH DATA SEQUENCE LLRSNTFEAE MELWKKIVYE VHLNISPGSS CHCTEPGWFR VCFANLPERT DATA SEQUENCE LDLAMQRLKA FVGEYY 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.639 174.600 0.065 0.000 1.055 18 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 18 S CB 0.000 63.323 63.200 0.205 0.000 0.593 19 Y N 1.598 121.904 120.300 0.009 0.000 2.529 19 Y HA 0.309 4.818 4.550 -0.070 0.000 0.290 19 Y C 0.996 176.847 175.900 -0.082 0.000 1.177 19 Y CA 0.106 58.084 58.100 -0.204 0.000 1.305 19 Y CB -0.297 37.839 38.460 -0.541 0.000 1.047 19 Y HN 0.572 nan 8.280 nan 0.000 0.522 20 F N -2.123 118.056 119.950 0.380 0.000 2.727 20 F HA 0.079 4.565 4.527 -0.067 0.000 0.302 20 F C 1.778 177.809 175.800 0.385 0.000 1.097 20 F CA -0.078 58.133 58.000 0.351 0.000 1.330 20 F CB -0.117 38.993 39.000 0.183 0.000 1.084 20 F HN 0.003 nan 8.300 nan 0.000 0.578 21 L N 0.760 122.303 121.223 0.533 0.000 2.046 21 L HA -0.031 4.268 4.340 -0.070 0.000 0.208 21 L C 2.434 179.355 176.870 0.085 0.000 1.077 21 L CA 2.044 57.039 54.840 0.258 0.000 0.747 21 L CB -1.307 40.825 42.059 0.121 0.000 0.896 21 L HN 0.177 nan 8.230 nan 0.000 0.432 22 G N -1.590 107.285 108.800 0.124 0.000 2.418 22 G HA2 -0.316 3.602 3.960 -0.070 0.000 0.217 22 G HA3 -0.316 3.602 3.960 -0.070 0.000 0.217 22 G C 1.319 176.258 174.900 0.065 0.000 1.158 22 G CA 0.811 45.896 45.100 -0.026 0.000 0.771 22 G HN 0.513 nan 8.290 nan 0.000 0.545 23 W N 0.901 122.321 121.300 0.201 0.000 2.388 23 W HA 0.050 4.669 4.660 -0.068 0.000 0.294 23 W C 3.110 179.751 176.519 0.203 0.000 1.212 23 W CA 1.153 58.631 57.345 0.221 0.000 1.271 23 W CB -0.137 29.472 29.460 0.247 0.000 1.126 23 W HN 0.251 nan 8.180 nan 0.000 0.535 24 Q N -0.041 119.992 119.800 0.389 0.000 2.061 24 Q HA -0.216 4.082 4.340 -0.070 0.000 0.204 24 Q C 2.010 178.090 176.000 0.133 0.000 0.984 24 Q CA 1.503 57.450 55.803 0.239 0.000 0.846 24 Q CB -0.345 28.512 28.738 0.199 0.000 0.902 24 Q HN 0.240 nan 8.270 nan 0.000 0.421 25 E N -0.062 120.171 120.200 0.055 0.000 2.150 25 E HA -0.175 4.134 4.350 -0.070 0.000 0.193 25 E C 1.726 178.301 176.600 -0.043 0.000 0.985 25 E CA 0.792 57.162 56.400 -0.050 0.000 0.814 25 E CB -0.298 29.259 29.700 -0.239 0.000 0.752 25 E HN 0.438 nan 8.360 nan 0.000 0.466 26 Y N 2.529 122.764 120.300 -0.108 0.000 2.145 26 Y HA -0.177 4.331 4.550 -0.069 0.000 0.286 26 Y C 2.048 177.935 175.900 -0.022 0.000 1.145 26 Y CA 1.622 59.654 58.100 -0.114 0.000 1.148 26 Y CB 0.071 38.401 38.460 -0.216 0.000 0.981 26 Y HN -0.094 nan 8.280 nan 0.000 0.507 27 E N 0.634 120.825 120.200 -0.015 0.000 2.153 27 E HA -0.197 4.112 4.350 -0.070 0.000 0.194 27 E C 1.956 178.486 176.600 -0.117 0.000 0.988 27 E CA 1.534 57.897 56.400 -0.062 0.000 0.811 27 E CB -0.191 29.586 29.700 0.128 0.000 0.746 27 E HN 0.590 nan 8.360 nan 0.000 0.466 28 K N 0.122 120.475 120.400 -0.080 0.000 2.243 28 K HA -0.026 4.252 4.320 -0.070 0.000 0.201 28 K C 0.927 177.460 176.600 -0.112 0.000 1.051 28 K CA 0.572 56.818 56.287 -0.070 0.000 0.970 28 K CB 0.171 32.654 32.500 -0.028 0.000 0.755 28 K HN -0.107 nan 8.250 nan 0.000 0.465 29 N N 0.414 119.013 118.700 -0.167 0.000 2.697 29 N HA 0.131 4.829 4.740 -0.070 0.000 0.253 29 N C -3.021 172.364 175.510 -0.208 0.000 1.604 29 N CA -1.929 51.020 53.050 -0.167 0.000 0.772 29 N CB 0.908 39.295 38.487 -0.167 0.000 1.267 29 N HN -0.152 nan 8.380 nan 0.000 0.510 30 P HA 0.106 nan 4.420 nan 0.000 0.280 30 P C -0.511 176.779 177.300 -0.016 0.000 1.244 30 P CA -0.239 62.646 63.100 -0.359 0.000 0.784 30 P CB 0.646 31.979 31.700 -0.612 0.000 0.913 31 Y N 3.742 124.065 120.300 0.038 0.000 2.597 31 Y HA 0.133 4.644 4.550 -0.066 0.000 0.336 31 Y C -0.025 175.968 175.900 0.154 0.000 1.216 31 Y CA 0.761 58.917 58.100 0.093 0.000 1.463 31 Y CB 0.178 38.697 38.460 0.099 0.000 1.303 31 Y HN 0.460 nan 8.280 nan 0.000 0.576 32 H N 6.159 124.741 119.070 -0.814 0.000 2.966 32 H HA 0.134 4.648 4.556 -0.069 0.000 0.347 32 H C 0.200 175.010 175.328 -0.863 0.000 1.048 32 H CA -0.033 55.627 56.048 -0.646 0.000 1.295 32 H CB 1.570 31.219 29.762 -0.189 0.000 1.744 32 H HN 0.956 nan 8.280 nan 0.000 0.513 33 E N 2.533 122.170 120.200 -0.938 0.000 2.268 33 E HA -0.076 4.232 4.350 -0.070 0.000 0.195 33 E C 0.686 177.147 176.600 -0.231 0.000 0.995 33 E CA 1.474 57.598 56.400 -0.461 0.000 0.836 33 E CB 0.180 29.782 29.700 -0.164 0.000 0.763 33 E HN 0.226 nan 8.360 nan 0.000 0.491 34 V N -2.918 116.891 119.914 -0.176 0.000 3.070 34 V HA 0.415 4.493 4.120 -0.070 0.000 0.345 34 V C 0.277 176.177 176.094 -0.324 0.000 1.403 34 V CA -0.353 61.839 62.300 -0.180 0.000 1.155 34 V CB -0.774 30.901 31.823 -0.247 0.000 1.140 34 V HN 0.197 nan 8.190 nan 0.000 0.505 35 H N -0.566 118.618 119.070 0.190 0.000 3.337 35 H HA 0.333 4.847 4.556 -0.070 0.000 0.222 35 H C 0.467 175.772 175.328 -0.038 0.000 0.942 35 H CA 0.334 56.375 56.048 -0.011 0.000 1.006 35 H CB 0.629 30.236 29.762 -0.258 0.000 1.252 35 H HN 0.419 nan 8.280 nan 0.000 0.624 36 N N 0.756 119.496 118.700 0.068 0.000 2.711 36 N HA 0.025 4.723 4.740 -0.070 0.000 0.263 36 N C 0.569 176.041 175.510 -0.064 0.000 1.667 36 N CA 0.373 53.425 53.050 0.004 0.000 0.785 36 N CB 0.623 39.110 38.487 -0.000 0.000 1.231 36 N HN 0.264 nan 8.380 nan 0.000 0.503 37 T N -2.276 112.267 114.554 -0.018 0.000 2.929 37 T HA -0.096 4.212 4.350 -0.070 0.000 0.271 37 T C 1.306 176.194 174.700 0.314 0.000 1.085 37 T CA 1.064 63.221 62.100 0.096 0.000 1.125 37 T CB -0.065 68.872 68.868 0.115 0.000 0.874 37 T HN 0.170 nan 8.240 nan 0.000 0.494 38 N N 1.535 120.368 118.700 0.222 0.000 2.270 38 N HA 0.256 4.954 4.740 -0.070 0.000 0.198 38 N C 0.790 176.503 175.510 0.338 0.000 1.117 38 N CA -0.013 53.195 53.050 0.263 0.000 0.845 38 N CB -0.056 38.547 38.487 0.194 0.000 0.980 38 N HN 0.580 nan 8.380 nan 0.000 0.486 39 G N -0.136 108.838 108.800 0.290 0.000 2.621 39 G HA2 0.343 4.262 3.960 -0.070 0.000 0.271 39 G HA3 0.343 4.262 3.960 -0.070 0.000 0.271 39 G C -0.099 174.920 174.900 0.199 0.000 1.236 39 G CA -0.603 44.597 45.100 0.166 0.000 0.958 39 G HN 0.236 nan 8.290 nan 0.000 0.512 40 I N 0.488 121.086 120.570 0.045 0.000 2.452 40 I HA 0.103 4.231 4.170 -0.070 0.000 0.287 40 I C 0.193 176.441 176.117 0.218 0.000 1.079 40 I CA 0.124 61.467 61.300 0.072 0.000 1.387 40 I CB 0.748 38.747 38.000 -0.001 0.000 1.404 40 I HN 0.138 nan 8.210 nan 0.000 0.522 41 I N 6.061 126.670 120.570 0.066 0.000 2.416 41 I HA 0.039 4.167 4.170 -0.070 0.000 0.288 41 I C 0.404 176.465 176.117 -0.093 0.000 1.051 41 I CA -0.332 60.960 61.300 -0.013 0.000 1.375 41 I CB 0.943 38.821 38.000 -0.203 0.000 1.407 41 I HN 0.551 nan 8.210 nan 0.000 0.516 42 Q N 7.649 127.357 119.800 -0.153 0.000 2.344 42 Q HA 0.250 4.549 4.340 -0.070 0.000 0.253 42 Q C -0.338 175.504 176.000 -0.263 0.000 1.050 42 Q CA 0.613 56.141 55.803 -0.459 0.000 0.912 42 Q CB 0.669 28.979 28.738 -0.714 0.000 1.258 42 Q HN 0.618 nan 8.270 nan 0.000 0.443 43 M N 2.533 121.992 119.600 -0.235 0.000 2.603 43 M HA 0.355 4.794 4.480 -0.070 0.000 0.380 43 M C 0.769 177.019 176.300 -0.083 0.000 1.158 43 M CA -0.026 55.207 55.300 -0.110 0.000 0.921 43 M CB 1.222 33.789 32.600 -0.056 0.000 1.417 43 M HN 0.670 nan 8.290 nan 0.000 0.523 44 G N 0.806 109.500 108.800 -0.178 0.000 3.192 44 G HA2 0.366 4.284 3.960 -0.070 0.000 0.239 44 G HA3 0.366 4.284 3.960 -0.070 0.000 0.239 44 G C -0.322 174.649 174.900 0.117 0.000 1.084 44 G CA 0.035 45.096 45.100 -0.064 0.000 0.784 44 G HN 0.253 nan 8.290 nan 0.000 0.540 45 L N 1.522 122.799 121.223 0.089 0.000 2.325 45 L HA 0.793 5.091 4.340 -0.070 0.000 0.281 45 L C 0.158 177.131 176.870 0.172 0.000 1.004 45 L CA -1.097 53.895 54.840 0.253 0.000 0.823 45 L CB 1.608 43.849 42.059 0.304 0.000 1.236 45 L HN -0.038 nan 8.230 nan 0.000 0.415 46 A N 4.930 127.874 122.820 0.206 0.000 2.666 46 A HA 0.422 4.701 4.320 -0.070 0.000 0.301 46 A C 0.021 177.704 177.584 0.164 0.000 1.470 46 A CA -0.098 52.080 52.037 0.236 0.000 1.159 46 A CB -0.509 18.724 19.000 0.388 0.000 1.116 46 A HN 0.754 nan 8.150 nan 0.000 0.548 47 E N 2.060 122.321 120.200 0.102 0.000 2.256 47 E HA 0.273 4.581 4.350 -0.070 0.000 0.268 47 E C -1.361 175.257 176.600 0.030 0.000 0.877 47 E CA -0.733 55.716 56.400 0.081 0.000 0.757 47 E CB 1.106 30.873 29.700 0.112 0.000 1.183 47 E HN 0.495 nan 8.360 nan 0.000 0.418 48 N N 3.410 122.107 118.700 -0.006 0.000 2.527 48 N HA 0.125 4.823 4.740 -0.070 0.000 0.236 48 N C -0.588 174.806 175.510 -0.193 0.000 0.999 48 N CA 0.029 53.034 53.050 -0.076 0.000 0.935 48 N CB 1.048 39.490 38.487 -0.076 0.000 1.132 48 N HN 0.514 nan 8.380 nan 0.000 0.511 49 Q N 3.184 122.918 119.800 -0.111 0.000 2.188 49 Q HA 0.234 4.533 4.340 -0.070 0.000 0.212 49 Q C 0.965 176.886 176.000 -0.132 0.000 0.846 49 Q CA -0.023 55.714 55.803 -0.109 0.000 0.989 49 Q CB 0.710 29.546 28.738 0.164 0.000 1.114 49 Q HN 0.621 nan 8.270 nan 0.000 0.488 50 L N -1.091 120.032 121.223 -0.166 0.000 2.341 50 L HA -0.006 4.292 4.340 -0.070 0.000 0.214 50 L C 1.271 178.070 176.870 -0.118 0.000 1.115 50 L CA 0.534 55.316 54.840 -0.096 0.000 0.820 50 L CB 0.278 42.294 42.059 -0.072 0.000 0.944 50 L HN 0.284 nan 8.230 nan 0.000 0.452 51 C N -1.380 117.797 119.300 -0.206 0.000 3.240 51 C HA 0.210 4.628 4.460 -0.070 0.000 0.271 51 C C 1.884 176.894 174.990 0.032 0.000 1.534 51 C CA -0.829 58.113 59.018 -0.127 0.000 1.796 51 C CB -0.760 26.809 27.740 -0.284 0.000 2.892 51 C HN 0.316 nan 8.230 nan 0.000 0.566 52 F N 2.978 122.992 119.950 0.107 0.000 2.216 52 F HA -0.138 4.347 4.527 -0.069 0.000 0.300 52 F C 2.398 178.262 175.800 0.106 0.000 1.085 52 F CA 1.912 59.976 58.000 0.106 0.000 1.326 52 F CB -0.425 38.617 39.000 0.070 0.000 1.027 52 F HN 0.423 nan 8.300 nan 0.000 0.497 53 D N 0.377 120.930 120.400 0.255 0.000 2.149 53 D HA -0.219 4.379 4.640 -0.070 0.000 0.198 53 D C 2.084 178.491 176.300 0.179 0.000 0.990 53 D CA 1.272 55.380 54.000 0.179 0.000 0.839 53 D CB -0.927 39.943 40.800 0.118 0.000 0.948 53 D HN 0.307 nan 8.370 nan 0.000 0.460 54 L N -0.068 121.266 121.223 0.185 0.000 2.056 54 L HA -0.096 4.202 4.340 -0.070 0.000 0.207 54 L C 2.864 179.895 176.870 0.268 0.000 1.078 54 L CA 0.742 55.707 54.840 0.208 0.000 0.749 54 L CB -0.417 41.768 42.059 0.210 0.000 0.901 54 L HN 0.020 nan 8.230 nan 0.000 0.433 55 L N -0.549 120.847 121.223 0.288 0.000 2.072 55 L HA -0.140 4.158 4.340 -0.070 0.000 0.205 55 L C 2.471 179.512 176.870 0.285 0.000 1.079 55 L CA 1.125 56.123 54.840 0.264 0.000 0.752 55 L CB -0.511 41.693 42.059 0.242 0.000 0.906 55 L HN 0.261 nan 8.230 nan 0.000 0.436 56 E N -0.212 120.133 120.200 0.241 0.000 2.110 56 E HA -0.219 4.089 4.350 -0.070 0.000 0.193 56 E C 2.343 179.042 176.600 0.165 0.000 0.988 56 E CA 1.476 57.984 56.400 0.181 0.000 0.804 56 E CB -0.095 29.689 29.700 0.139 0.000 0.745 56 E HN 0.296 nan 8.360 nan 0.000 0.458 57 S N 0.033 115.837 115.700 0.174 0.000 2.368 57 S HA -0.195 4.233 4.470 -0.070 0.000 0.225 57 S C 1.659 176.348 174.600 0.148 0.000 1.030 57 S CA 1.134 59.415 58.200 0.135 0.000 0.999 57 S CB -0.317 62.962 63.200 0.131 0.000 0.844 57 S HN 0.529 nan 8.310 nan 0.000 0.459 58 W N 1.690 123.019 121.300 0.049 0.000 2.358 58 W HA -0.006 4.612 4.660 -0.069 0.000 0.303 58 W C 1.850 178.379 176.519 0.016 0.000 1.208 58 W CA 1.392 58.756 57.345 0.031 0.000 1.274 58 W CB -0.415 29.063 29.460 0.030 0.000 1.138 58 W HN 0.293 nan 8.180 nan 0.000 0.515 59 L N 0.427 121.834 121.223 0.306 0.000 2.083 59 L HA -0.210 4.088 4.340 -0.070 0.000 0.209 59 L C 2.684 179.511 176.870 -0.071 0.000 1.083 59 L CA 1.384 56.302 54.840 0.130 0.000 0.752 59 L CB -1.213 40.966 42.059 0.201 0.000 0.899 59 L HN 0.108 nan 8.230 nan 0.000 0.433 60 A N -0.039 122.759 122.820 -0.037 0.000 1.930 60 A HA -0.173 4.106 4.320 -0.070 0.000 0.217 60 A C 2.200 179.706 177.584 -0.131 0.000 1.175 60 A CA 1.433 53.435 52.037 -0.059 0.000 0.627 60 A CB -0.213 18.778 19.000 -0.015 0.000 0.815 60 A HN 0.358 nan 8.150 nan 0.000 0.443 61 K N -0.382 119.892 120.400 -0.211 0.000 2.393 61 K HA 0.106 4.384 4.320 -0.070 0.000 0.193 61 K C -0.435 175.922 176.600 -0.404 0.000 1.026 61 K CA 0.206 56.338 56.287 -0.258 0.000 1.064 61 K CB 0.249 32.614 32.500 -0.226 0.000 0.833 61 K HN 0.347 nan 8.250 nan 0.000 0.521 62 N N 1.420 119.769 118.700 -0.584 0.000 2.711 62 N HA 0.091 4.789 4.740 -0.070 0.000 0.263 62 N C -2.448 172.798 175.510 -0.440 0.000 1.667 62 N CA -0.720 51.923 53.050 -0.678 0.000 0.785 62 N CB 1.466 39.081 38.487 -1.453 0.000 1.231 62 N HN -0.009 nan 8.380 nan 0.000 0.503 63 P HA -0.045 nan 4.420 nan 0.000 0.237 63 P C 1.080 178.336 177.300 -0.074 0.000 1.178 63 P CA 0.668 63.694 63.100 -0.123 0.000 0.766 63 P CB 0.758 32.407 31.700 -0.084 0.000 0.876 64 E N 0.813 120.968 120.200 -0.074 0.000 2.031 64 E HA -0.155 4.153 4.350 -0.070 0.000 0.193 64 E C 2.088 178.712 176.600 0.039 0.000 0.994 64 E CA 1.288 57.684 56.400 -0.006 0.000 0.800 64 E CB -0.425 29.278 29.700 0.006 0.000 0.752 64 E HN 0.119 nan 8.360 nan 0.000 0.447 65 A N 1.001 123.844 122.820 0.038 0.000 1.902 65 A HA -0.100 4.178 4.320 -0.070 0.000 0.217 65 A C 2.344 179.912 177.584 -0.027 0.000 1.181 65 A CA 1.760 53.831 52.037 0.057 0.000 0.623 65 A CB -0.717 18.209 19.000 -0.124 0.000 0.818 65 A HN 0.398 nan 8.150 nan 0.000 0.443 66 A N -0.606 122.168 122.820 -0.077 0.000 2.067 66 A HA 0.299 4.578 4.320 -0.070 0.000 0.219 66 A C 2.082 179.520 177.584 -0.242 0.000 1.158 66 A CA 1.546 53.475 52.037 -0.180 0.000 0.661 66 A CB -0.575 18.375 19.000 -0.083 0.000 0.801 66 A HN 1.065 nan 8.150 nan 0.000 0.452 67 A N -2.377 120.384 122.820 -0.097 0.000 2.307 67 A HA 0.492 4.770 4.320 -0.070 0.000 0.218 67 A C 0.473 178.161 177.584 0.174 0.000 1.228 67 A CA -0.199 51.850 52.037 0.020 0.000 0.857 67 A CB -0.765 18.262 19.000 0.045 0.000 0.897 67 A HN 0.679 nan 8.150 nan 0.000 0.495 68 F N -1.307 118.705 119.950 0.102 0.000 3.080 68 F HA -0.215 4.271 4.527 -0.069 0.000 0.292 68 F C 0.377 176.201 175.800 0.041 0.000 0.891 68 F CA 1.223 59.269 58.000 0.076 0.000 1.086 68 F CB -1.931 37.170 39.000 0.168 0.000 1.095 68 F HN 0.272 nan 8.300 nan 0.000 0.633 69 K N 0.342 120.847 120.400 0.174 0.000 2.318 69 K HA 0.741 5.019 4.320 -0.070 0.000 0.249 69 K C -0.378 176.301 176.600 0.132 0.000 0.942 69 K CA -1.170 55.192 56.287 0.124 0.000 0.808 69 K CB 3.067 35.623 32.500 0.093 0.000 1.189 69 K HN 0.097 nan 8.250 nan 0.000 0.428 70 K N 1.969 122.426 120.400 0.095 0.000 2.565 70 K HA 0.184 4.462 4.320 -0.070 0.000 0.249 70 K C -1.098 175.541 176.600 0.065 0.000 0.958 70 K CA -0.333 56.016 56.287 0.103 0.000 0.806 70 K CB 0.749 33.318 32.500 0.114 0.000 1.194 70 K HN 0.777 nan 8.250 nan 0.000 0.434 71 N N 2.915 121.648 118.700 0.056 0.000 2.735 71 N HA -0.245 4.453 4.740 -0.070 0.000 0.248 71 N C 0.480 176.009 175.510 0.032 0.000 1.083 71 N CA 0.738 53.811 53.050 0.039 0.000 0.703 71 N CB -0.883 37.626 38.487 0.037 0.000 1.005 71 N HN 1.071 nan 8.380 nan 0.000 0.550 72 G N -1.466 107.355 108.800 0.034 0.000 2.184 72 G HA2 -0.342 3.576 3.960 -0.070 0.000 0.264 72 G HA3 -0.342 3.576 3.960 -0.070 0.000 0.264 72 G C -0.193 174.726 174.900 0.031 0.000 0.975 72 G CA 0.755 45.872 45.100 0.028 0.000 0.642 72 G HN 0.465 nan 8.290 nan 0.000 0.536 73 E N 0.495 120.717 120.200 0.037 0.000 2.214 73 E HA 0.523 4.831 4.350 -0.070 0.000 0.274 73 E C 0.052 176.682 176.600 0.050 0.000 0.977 73 E CA -0.291 56.130 56.400 0.036 0.000 0.827 73 E CB 1.658 31.376 29.700 0.030 0.000 1.130 73 E HN 0.195 nan 8.360 nan 0.000 0.394 74 S N 1.718 117.449 115.700 0.052 0.000 2.531 74 S HA 0.196 4.625 4.470 -0.070 0.000 0.279 74 S C 0.848 175.491 174.600 0.070 0.000 1.305 74 S CA -0.465 57.783 58.200 0.080 0.000 1.058 74 S CB -0.177 63.066 63.200 0.072 0.000 0.899 74 S HN 0.520 nan 8.310 nan 0.000 0.493 75 I N 2.740 123.361 120.570 0.085 0.000 3.833 75 I HA 0.369 4.497 4.170 -0.070 0.000 0.328 75 I C 0.989 177.129 176.117 0.038 0.000 1.554 75 I CA -0.413 60.900 61.300 0.022 0.000 1.116 75 I CB -0.148 37.806 38.000 -0.076 0.000 1.182 75 I HN 0.598 nan 8.210 nan 0.000 0.459 76 F N 2.998 122.913 119.950 -0.059 0.000 2.065 76 F HA -0.196 4.289 4.527 -0.070 0.000 0.298 76 F C 2.455 178.143 175.800 -0.188 0.000 1.112 76 F CA 2.287 60.139 58.000 -0.247 0.000 1.212 76 F CB -0.056 38.687 39.000 -0.429 0.000 0.975 76 F HN 0.209 nan 8.300 nan 0.000 0.476 77 A N -0.084 122.688 122.820 -0.080 0.000 1.902 77 A HA -0.195 4.084 4.320 -0.070 0.000 0.217 77 A C 1.982 179.465 177.584 -0.168 0.000 1.181 77 A CA 1.876 53.831 52.037 -0.138 0.000 0.623 77 A CB -0.912 18.092 19.000 0.007 0.000 0.818 77 A HN 0.493 nan 8.150 nan 0.000 0.443 78 E N 0.100 120.241 120.200 -0.098 0.000 2.085 78 E HA -0.143 4.166 4.350 -0.070 0.000 0.194 78 E C 1.919 178.484 176.600 -0.058 0.000 0.994 78 E CA 1.271 57.638 56.400 -0.054 0.000 0.801 78 E CB -0.327 29.351 29.700 -0.037 0.000 0.743 78 E HN 0.638 nan 8.360 nan 0.000 0.453 79 L N -0.049 121.091 121.223 -0.138 0.000 2.072 79 L HA -0.089 4.210 4.340 -0.070 0.000 0.205 79 L C 2.417 179.197 176.870 -0.148 0.000 1.079 79 L CA 0.899 55.676 54.840 -0.105 0.000 0.752 79 L CB -0.502 41.511 42.059 -0.076 0.000 0.906 79 L HN 0.161 nan 8.230 nan 0.000 0.436 80 A N 0.191 122.768 122.820 -0.406 0.000 1.940 80 A HA -0.176 4.103 4.320 -0.070 0.000 0.219 80 A C 2.145 179.620 177.584 -0.182 0.000 1.176 80 A CA 1.563 53.350 52.037 -0.417 0.000 0.631 80 A CB -0.638 17.954 19.000 -0.680 0.000 0.814 80 A HN 0.423 nan 8.150 nan 0.000 0.446 81 L N -2.279 118.873 121.223 -0.120 0.000 2.558 81 L HA 0.175 4.473 4.340 -0.070 0.000 0.225 81 L C 0.566 177.423 176.870 -0.022 0.000 1.128 81 L CA -0.334 54.467 54.840 -0.064 0.000 0.868 81 L CB -0.078 41.950 42.059 -0.052 0.000 1.006 81 L HN 0.395 nan 8.230 nan 0.000 0.454 82 F N 2.501 122.393 119.950 -0.096 0.000 2.439 82 F HA 0.074 4.559 4.527 -0.070 0.000 0.356 82 F C 1.261 177.032 175.800 -0.049 0.000 1.161 82 F CA -0.240 57.726 58.000 -0.058 0.000 1.151 82 F CB 0.209 39.186 39.000 -0.038 0.000 1.222 82 F HN 0.112 nan 8.300 nan 0.000 0.558 83 Q N 2.561 122.060 119.800 -0.502 0.000 2.135 83 Q HA 0.169 4.467 4.340 -0.070 0.000 0.222 83 Q C -0.450 175.269 176.000 -0.469 0.000 0.808 83 Q CA -0.531 55.061 55.803 -0.351 0.000 1.049 83 Q CB 0.245 28.846 28.738 -0.228 0.000 1.168 83 Q HN 0.429 nan 8.270 nan 0.000 0.483 84 D N 1.410 121.312 120.400 -0.829 0.000 2.417 84 D HA -0.064 4.535 4.640 -0.070 0.000 0.250 84 D C 0.395 176.601 176.300 -0.158 0.000 1.166 84 D CA -0.138 53.542 54.000 -0.533 0.000 0.881 84 D CB 0.740 41.194 40.800 -0.577 0.000 1.164 84 D HN 0.345 nan 8.370 nan 0.000 0.467 85 Y N 2.916 123.076 120.300 -0.234 0.000 2.632 85 Y HA 0.022 4.530 4.550 -0.069 0.000 0.301 85 Y C 1.169 176.931 175.900 -0.229 0.000 1.172 85 Y CA 0.501 58.463 58.100 -0.231 0.000 1.328 85 Y CB -1.337 36.948 38.460 -0.291 0.000 1.016 85 Y HN 0.467 nan 8.280 nan 0.000 0.529 86 H N 0.612 119.869 119.070 0.312 0.000 2.548 86 H HA 0.385 4.899 4.556 -0.070 0.000 0.268 86 H C 1.505 176.952 175.328 0.199 0.000 0.975 86 H CA 0.498 56.650 56.048 0.173 0.000 1.195 86 H CB 0.017 29.879 29.762 0.166 0.000 1.397 86 H HN 0.541 nan 8.280 nan 0.000 0.572 87 G N 0.464 109.492 108.800 0.380 0.000 2.730 87 G HA2 -0.233 3.685 3.960 -0.070 0.000 0.686 87 G HA3 -0.233 3.685 3.960 -0.070 0.000 0.686 87 G C -0.972 174.247 174.900 0.532 0.000 1.343 87 G CA -0.704 44.660 45.100 0.440 0.000 0.826 87 G HN 0.232 nan 8.290 nan 0.000 0.582 88 L N 2.337 123.773 121.223 0.355 0.000 2.418 88 L HA 0.444 4.743 4.340 -0.070 0.000 0.274 88 L C -0.571 176.368 176.870 0.114 0.000 1.135 88 L CA -1.101 53.717 54.840 -0.037 0.000 0.870 88 L CB 1.086 43.031 42.059 -0.191 0.000 1.154 88 L HN 0.342 nan 8.230 nan 0.000 0.462 89 P HA -0.186 nan 4.420 nan 0.000 0.216 89 P C 1.207 178.561 177.300 0.090 0.000 1.153 89 P CA 1.972 65.135 63.100 0.104 0.000 0.858 89 P CB 0.154 31.906 31.700 0.087 0.000 0.789 90 A N -1.494 121.372 122.820 0.077 0.000 1.972 90 A HA -0.200 4.078 4.320 -0.070 0.000 0.219 90 A C 2.070 179.743 177.584 0.148 0.000 1.169 90 A CA 1.290 53.381 52.037 0.090 0.000 0.635 90 A CB -1.705 17.339 19.000 0.073 0.000 0.810 90 A HN 0.131 nan 8.150 nan 0.000 0.446 91 F N 0.736 120.680 119.950 -0.012 0.000 2.163 91 F HA -0.011 4.474 4.527 -0.070 0.000 0.297 91 F C 2.002 177.820 175.800 0.030 0.000 1.094 91 F CA 1.395 59.389 58.000 -0.009 0.000 1.290 91 F CB -0.137 38.853 39.000 -0.016 0.000 1.017 91 F HN 0.024 nan 8.300 nan 0.000 0.483 92 K N 0.611 120.976 120.400 -0.057 0.000 2.063 92 K HA -0.226 4.053 4.320 -0.070 0.000 0.208 92 K C 2.069 178.633 176.600 -0.061 0.000 1.048 92 K CA 1.516 57.737 56.287 -0.110 0.000 0.928 92 K CB -0.613 31.908 32.500 0.035 0.000 0.713 92 K HN 0.176 nan 8.250 nan 0.000 0.442 93 K N 1.402 121.807 120.400 0.009 0.000 2.025 93 K HA -0.024 4.254 4.320 -0.070 0.000 0.207 93 K C 1.956 178.567 176.600 0.019 0.000 1.049 93 K CA 1.616 57.924 56.287 0.035 0.000 0.933 93 K CB -0.570 31.963 32.500 0.056 0.000 0.714 93 K HN 0.071 nan 8.250 nan 0.000 0.438 94 A N 0.688 123.514 122.820 0.010 0.000 1.902 94 A HA -0.142 4.136 4.320 -0.070 0.000 0.217 94 A C 2.184 179.759 177.584 -0.015 0.000 1.181 94 A CA 1.819 53.864 52.037 0.014 0.000 0.623 94 A CB -0.481 18.550 19.000 0.052 0.000 0.818 94 A HN 0.324 nan 8.150 nan 0.000 0.443 95 M N 0.012 119.526 119.600 -0.144 0.000 2.086 95 M HA -0.140 4.299 4.480 -0.070 0.000 0.261 95 M C 2.392 178.659 176.300 -0.055 0.000 1.067 95 M CA 2.069 57.291 55.300 -0.131 0.000 1.116 95 M CB -1.316 31.072 32.600 -0.354 0.000 1.348 95 M HN 0.518 nan 8.290 nan 0.000 0.407 96 V N -1.700 118.182 119.914 -0.054 0.000 2.515 96 V HA -0.194 3.885 4.120 -0.070 0.000 0.250 96 V C 1.675 177.792 176.094 0.039 0.000 1.058 96 V CA 1.984 64.266 62.300 -0.031 0.000 1.064 96 V CB -1.070 30.810 31.823 0.095 0.000 0.675 96 V HN 0.204 nan 8.190 nan 0.000 0.461 97 D N 0.056 120.496 120.400 0.066 0.000 2.117 97 D HA -0.112 4.486 4.640 -0.070 0.000 0.197 97 D C 1.781 178.152 176.300 0.119 0.000 0.987 97 D CA 1.539 55.594 54.000 0.092 0.000 0.829 97 D CB -0.383 40.470 40.800 0.088 0.000 0.961 97 D HN 0.541 nan 8.370 nan 0.000 0.460 98 F N 0.881 120.794 119.950 -0.063 0.000 2.146 98 F HA -0.048 4.437 4.527 -0.070 0.000 0.298 98 F C 2.262 177.979 175.800 -0.138 0.000 1.096 98 F CA 1.024 58.978 58.000 -0.076 0.000 1.275 98 F CB -0.300 38.661 39.000 -0.064 0.000 1.008 98 F HN -0.138 nan 8.300 nan 0.000 0.480 99 M N -0.313 119.136 119.600 -0.251 0.000 2.117 99 M HA -0.182 4.257 4.480 -0.070 0.000 0.262 99 M C 2.434 178.634 176.300 -0.167 0.000 1.065 99 M CA 1.756 56.754 55.300 -0.503 0.000 1.114 99 M CB -0.760 31.309 32.600 -0.886 0.000 1.361 99 M HN 0.227 nan 8.290 nan 0.000 0.408 100 A N 0.043 122.888 122.820 0.041 0.000 1.902 100 A HA -0.223 4.055 4.320 -0.070 0.000 0.217 100 A C 1.996 179.588 177.584 0.014 0.000 1.181 100 A CA 2.007 54.114 52.037 0.118 0.000 0.623 100 A CB -0.803 18.267 19.000 0.117 0.000 0.818 100 A HN 0.572 nan 8.150 nan 0.000 0.443 101 E N -0.189 119.991 120.200 -0.033 0.000 2.077 101 E HA -0.174 4.134 4.350 -0.070 0.000 0.193 101 E C 1.839 178.377 176.600 -0.103 0.000 0.989 101 E CA 1.239 57.613 56.400 -0.042 0.000 0.800 101 E CB -0.249 29.452 29.700 0.001 0.000 0.746 101 E HN 0.655 nan 8.360 nan 0.000 0.452 102 I N 0.528 120.947 120.570 -0.252 0.000 2.264 102 I HA -0.251 3.877 4.170 -0.070 0.000 0.248 102 I C 1.919 178.028 176.117 -0.013 0.000 1.111 102 I CA 1.177 62.339 61.300 -0.231 0.000 1.382 102 I CB -0.099 37.648 38.000 -0.422 0.000 1.060 102 I HN 0.010 nan 8.210 nan 0.000 0.418 103 R N 0.715 121.233 120.500 0.030 0.000 2.449 103 R HA 0.184 4.483 4.340 -0.070 0.000 0.262 103 R C 1.077 177.411 176.300 0.057 0.000 1.006 103 R CA 0.476 56.642 56.100 0.110 0.000 1.104 103 R CB 0.100 30.474 30.300 0.122 0.000 1.206 103 R HN 0.411 nan 8.270 nan 0.000 0.538 104 G N 1.831 110.657 108.800 0.043 0.000 2.203 104 G HA2 -0.353 3.565 3.960 -0.070 0.000 0.263 104 G HA3 -0.353 3.565 3.960 -0.070 0.000 0.263 104 G C 0.029 174.941 174.900 0.020 0.000 1.012 104 G CA 0.321 45.442 45.100 0.034 0.000 0.749 104 G HN 0.534 nan 8.290 nan 0.000 0.512 105 N N -1.756 116.954 118.700 0.017 0.000 2.708 105 N HA -0.167 4.531 4.740 -0.070 0.000 0.251 105 N C 1.357 176.861 175.510 -0.011 0.000 1.123 105 N CA 1.803 54.858 53.050 0.009 0.000 0.739 105 N CB -0.882 37.613 38.487 0.015 0.000 1.113 105 N HN 0.780 nan 8.380 nan 0.000 0.561 106 K N -0.176 120.213 120.400 -0.018 0.000 2.305 106 K HA 0.057 4.336 4.320 -0.070 0.000 0.199 106 K C 0.952 177.504 176.600 -0.079 0.000 1.047 106 K CA 1.021 57.283 56.287 -0.041 0.000 0.976 106 K CB 0.461 32.937 32.500 -0.041 0.000 0.765 106 K HN 0.292 nan 8.250 nan 0.000 0.474 107 V N -1.619 118.231 119.914 -0.106 0.000 2.925 107 V HA 0.512 4.591 4.120 -0.070 0.000 0.311 107 V C -0.538 175.391 176.094 -0.274 0.000 1.104 107 V CA -1.056 61.108 62.300 -0.227 0.000 0.954 107 V CB 1.736 33.352 31.823 -0.345 0.000 1.022 107 V HN 0.116 nan 8.190 nan 0.000 0.427 108 T N -0.031 114.311 114.554 -0.353 0.000 2.908 108 T HA 0.840 5.148 4.350 -0.070 0.000 0.290 108 T C -1.040 173.361 174.700 -0.498 0.000 1.034 108 T CA -0.455 61.490 62.100 -0.258 0.000 1.010 108 T CB 1.760 70.579 68.868 -0.081 0.000 1.068 108 T HN 0.574 nan 8.240 nan 0.000 0.481 109 F N 0.796 120.675 119.950 -0.118 0.000 2.507 109 F HA 0.422 4.907 4.527 -0.070 0.000 0.325 109 F C 0.242 176.091 175.800 0.081 0.000 1.116 109 F CA -1.046 56.848 58.000 -0.177 0.000 0.930 109 F CB 1.741 40.472 39.000 -0.449 0.000 1.146 109 F HN 0.588 nan 8.300 nan 0.000 0.447 110 D N 5.249 125.909 120.400 0.433 0.000 2.325 110 D HA 0.157 4.755 4.640 -0.070 0.000 0.251 110 D C -1.562 174.994 176.300 0.427 0.000 1.196 110 D CA -2.386 51.825 54.000 0.352 0.000 0.866 110 D CB 1.514 42.475 40.800 0.269 0.000 1.101 110 D HN 0.149 nan 8.370 nan 0.000 0.476 111 P HA -0.117 nan 4.420 nan 0.000 0.222 111 P C 0.644 178.070 177.300 0.210 0.000 1.147 111 P CA 0.593 63.830 63.100 0.227 0.000 0.790 111 P CB 0.413 32.199 31.700 0.143 0.000 0.780 112 N N -0.742 118.089 118.700 0.218 0.000 2.520 112 N HA -0.112 4.586 4.740 -0.070 0.000 0.185 112 N C 1.352 176.904 175.510 0.071 0.000 1.068 112 N CA 0.830 53.970 53.050 0.150 0.000 0.911 112 N CB -0.668 37.908 38.487 0.149 0.000 0.961 112 N HN 0.456 nan 8.380 nan 0.000 0.446 113 H N -0.856 118.237 119.070 0.037 0.000 2.549 113 H HA 0.166 4.681 4.556 -0.070 0.000 0.279 113 H C -0.179 175.010 175.328 -0.232 0.000 1.018 113 H CA -0.355 55.582 56.048 -0.186 0.000 1.175 113 H CB 0.844 30.355 29.762 -0.418 0.000 1.485 113 H HN 0.047 nan 8.280 nan 0.000 0.543 114 L N 1.740 123.049 121.223 0.144 0.000 2.309 114 L HA 0.322 4.620 4.340 -0.070 0.000 0.282 114 L C -0.698 176.207 176.870 0.058 0.000 1.036 114 L CA -0.545 54.405 54.840 0.184 0.000 0.806 114 L CB 1.445 43.647 42.059 0.238 0.000 1.220 114 L HN -0.235 nan 8.230 nan 0.000 0.429 115 V N 6.161 126.085 119.914 0.015 0.000 2.444 115 V HA 0.382 4.460 4.120 -0.070 0.000 0.294 115 V C 0.023 176.115 176.094 -0.003 0.000 1.022 115 V CA -0.712 61.569 62.300 -0.031 0.000 0.850 115 V CB 1.523 33.270 31.823 -0.125 0.000 0.992 115 V HN 0.603 nan 8.190 nan 0.000 0.426 116 L N 4.934 126.176 121.223 0.032 0.000 2.397 116 L HA 0.630 4.928 4.340 -0.070 0.000 0.271 116 L C 0.661 177.562 176.870 0.053 0.000 1.148 116 L CA 0.275 55.154 54.840 0.067 0.000 0.825 116 L CB 1.229 43.374 42.059 0.144 0.000 1.117 116 L HN 0.874 nan 8.230 nan 0.000 0.456 117 T N -1.085 113.506 114.554 0.062 0.000 2.864 117 T HA 0.612 4.920 4.350 -0.070 0.000 0.299 117 T C -0.358 174.388 174.700 0.078 0.000 1.166 117 T CA -0.801 61.332 62.100 0.056 0.000 1.007 117 T CB 1.756 70.644 68.868 0.033 0.000 1.219 117 T HN 0.579 nan 8.240 nan 0.000 0.506 118 A N 1.158 124.027 122.820 0.081 0.000 2.981 118 A HA 0.664 4.942 4.320 -0.070 0.000 0.280 118 A C 1.274 178.906 177.584 0.080 0.000 1.743 118 A CA 0.322 52.411 52.037 0.087 0.000 1.430 118 A CB -1.755 17.299 19.000 0.089 0.000 1.085 118 A HN 2.261 nan 8.150 nan 0.000 0.597 119 G N -0.276 108.564 108.800 0.066 0.000 2.730 119 G HA2 0.235 4.154 3.960 -0.070 0.000 0.686 119 G HA3 0.235 4.154 3.960 -0.070 0.000 0.686 119 G C 0.821 175.747 174.900 0.043 0.000 1.343 119 G CA -0.331 44.794 45.100 0.041 0.000 0.826 119 G HN 1.708 nan 8.290 nan 0.000 0.582 120 A N -0.309 122.521 122.820 0.017 0.000 2.019 120 A HA 0.139 4.417 4.320 -0.070 0.000 0.219 120 A C 2.609 180.268 177.584 0.124 0.000 1.164 120 A CA 2.862 54.933 52.037 0.057 0.000 0.644 120 A CB -0.773 18.234 19.000 0.011 0.000 0.805 120 A HN 1.573 nan 8.150 nan 0.000 0.449 121 T N -0.499 114.129 114.554 0.123 0.000 2.665 121 T HA -0.175 4.134 4.350 -0.070 0.000 0.268 121 T C 2.267 177.063 174.700 0.160 0.000 1.035 121 T CA 1.892 64.095 62.100 0.172 0.000 1.151 121 T CB -0.345 68.617 68.868 0.156 0.000 0.862 121 T HN 0.540 nan 8.240 nan 0.000 0.438 122 S N 0.520 116.296 115.700 0.127 0.000 2.368 122 S HA -0.000 4.428 4.470 -0.070 0.000 0.224 122 S C 2.405 177.067 174.600 0.104 0.000 1.029 122 S CA 1.182 59.453 58.200 0.118 0.000 0.988 122 S CB -0.534 62.727 63.200 0.100 0.000 0.838 122 S HN 0.515 nan 8.310 nan 0.000 0.462 123 A N 2.194 125.068 122.820 0.091 0.000 1.883 123 A HA -0.128 4.150 4.320 -0.070 0.000 0.217 123 A C 2.056 179.722 177.584 0.137 0.000 1.186 123 A CA 1.793 53.869 52.037 0.065 0.000 0.624 123 A CB -0.878 18.177 19.000 0.092 0.000 0.822 123 A HN 0.598 nan 8.150 nan 0.000 0.444 124 N N -0.465 118.354 118.700 0.199 0.000 2.142 124 N HA -0.151 4.547 4.740 -0.070 0.000 0.186 124 N C 1.787 177.383 175.510 0.144 0.000 1.023 124 N CA 1.449 54.632 53.050 0.221 0.000 0.852 124 N CB -0.395 38.236 38.487 0.240 0.000 0.998 124 N HN 0.746 nan 8.380 nan 0.000 0.424 125 E N 0.295 120.567 120.200 0.120 0.000 2.077 125 E HA -0.127 4.182 4.350 -0.070 0.000 0.193 125 E C 1.301 177.963 176.600 0.103 0.000 0.989 125 E CA 1.222 57.654 56.400 0.053 0.000 0.800 125 E CB 0.087 29.846 29.700 0.099 0.000 0.746 125 E HN 0.209 nan 8.360 nan 0.000 0.452 126 T N 0.454 115.101 114.554 0.156 0.000 2.746 126 T HA -0.141 4.167 4.350 -0.070 0.000 0.267 126 T C 1.375 176.112 174.700 0.062 0.000 1.039 126 T CA 1.097 63.286 62.100 0.148 0.000 1.142 126 T CB -0.352 68.524 68.868 0.013 0.000 0.866 126 T HN 0.145 nan 8.240 nan 0.000 0.444 127 F N 1.302 121.245 119.950 -0.012 0.000 2.126 127 F HA -0.071 4.414 4.527 -0.069 0.000 0.299 127 F C 2.193 177.913 175.800 -0.133 0.000 1.096 127 F CA 0.429 58.366 58.000 -0.106 0.000 1.255 127 F CB -0.545 38.377 39.000 -0.129 0.000 0.997 127 F HN 0.115 nan 8.300 nan 0.000 0.479 128 I N -1.239 119.374 120.570 0.071 0.000 2.226 128 I HA -0.308 3.820 4.170 -0.070 0.000 0.245 128 I C 2.429 178.506 176.117 -0.067 0.000 1.100 128 I CA 1.460 62.713 61.300 -0.079 0.000 1.374 128 I CB -1.529 36.355 38.000 -0.193 0.000 1.057 128 I HN 0.032 nan 8.210 nan 0.000 0.413 129 F N 0.972 120.902 119.950 -0.034 0.000 2.161 129 F HA -0.232 4.254 4.527 -0.069 0.000 0.300 129 F C 2.798 178.562 175.800 -0.060 0.000 1.089 129 F CA 1.271 59.240 58.000 -0.052 0.000 1.282 129 F CB -1.012 37.954 39.000 -0.058 0.000 1.010 129 F HN 0.122 nan 8.300 nan 0.000 0.485 130 C N -0.561 118.812 119.300 0.122 0.000 2.450 130 C HA -0.021 4.397 4.460 -0.070 0.000 0.279 130 C C 2.585 177.551 174.990 -0.040 0.000 1.335 130 C CA 0.644 59.672 59.018 0.017 0.000 1.749 130 C CB -1.054 26.663 27.740 -0.038 0.000 1.963 130 C HN 0.379 nan 8.230 nan 0.000 0.501 131 L N -0.621 120.558 121.223 -0.074 0.000 2.609 131 L HA 0.353 4.651 4.340 -0.070 0.000 0.230 131 L C 0.772 177.587 176.870 -0.091 0.000 1.087 131 L CA 0.229 54.961 54.840 -0.179 0.000 0.874 131 L CB -0.140 41.708 42.059 -0.352 0.000 1.114 131 L HN 0.187 nan 8.230 nan 0.000 0.488 132 A N -0.668 122.121 122.820 -0.053 0.000 2.486 132 A HA 0.588 4.867 4.320 -0.070 0.000 0.300 132 A C -1.487 176.085 177.584 -0.020 0.000 1.048 132 A CA -0.648 51.364 52.037 -0.041 0.000 0.696 132 A CB 1.461 20.419 19.000 -0.070 0.000 1.278 132 A HN -0.093 nan 8.150 nan 0.000 0.405 133 D N 1.537 121.931 120.400 -0.011 0.000 2.332 133 D HA 0.499 5.097 4.640 -0.070 0.000 0.252 133 D C -2.554 173.737 176.300 -0.014 0.000 1.050 133 D CA -1.198 52.804 54.000 0.003 0.000 0.970 133 D CB 0.880 41.685 40.800 0.007 0.000 1.141 133 D HN 0.171 nan 8.370 nan 0.000 0.485 134 P HA 0.096 nan 4.420 nan 0.000 0.264 134 P C 0.778 178.068 177.300 -0.018 0.000 1.183 134 P CA 0.768 63.860 63.100 -0.014 0.000 0.763 134 P CB 0.454 32.156 31.700 0.003 0.000 0.807 135 G N 1.417 110.201 108.800 -0.026 0.000 2.195 135 G HA2 -0.217 3.701 3.960 -0.070 0.000 0.246 135 G HA3 -0.217 3.701 3.960 -0.070 0.000 0.246 135 G C 0.164 175.043 174.900 -0.035 0.000 0.984 135 G CA -0.162 44.923 45.100 -0.025 0.000 0.633 135 G HN 0.545 nan 8.290 nan 0.000 0.525 136 E N -0.099 120.075 120.200 -0.043 0.000 2.504 136 E HA 0.757 5.066 4.350 -0.070 0.000 0.253 136 E C 0.276 176.832 176.600 -0.072 0.000 1.151 136 E CA -0.208 56.160 56.400 -0.054 0.000 0.972 136 E CB 1.470 31.143 29.700 -0.044 0.000 1.247 136 E HN 0.835 nan 8.360 nan 0.000 0.519 137 A N 0.399 123.167 122.820 -0.087 0.000 2.498 137 A HA 0.591 4.870 4.320 -0.070 0.000 0.298 137 A C -1.466 176.051 177.584 -0.111 0.000 1.075 137 A CA -0.597 51.376 52.037 -0.106 0.000 0.714 137 A CB 1.909 20.838 19.000 -0.119 0.000 1.299 137 A HN 0.289 nan 8.150 nan 0.000 0.407 138 V N 2.133 121.970 119.914 -0.128 0.000 2.769 138 V HA 0.655 4.733 4.120 -0.070 0.000 0.312 138 V C -0.954 175.056 176.094 -0.140 0.000 1.061 138 V CA -0.807 61.415 62.300 -0.129 0.000 0.931 138 V CB 1.645 33.364 31.823 -0.172 0.000 1.010 138 V HN 0.780 nan 8.190 nan 0.000 0.433 139 L N 6.423 127.589 121.223 -0.095 0.000 2.307 139 L HA 0.612 4.911 4.340 -0.070 0.000 0.282 139 L C -0.782 176.002 176.870 -0.143 0.000 1.051 139 L CA -0.594 54.191 54.840 -0.091 0.000 0.804 139 L CB 1.467 43.536 42.059 0.018 0.000 1.197 139 L HN 0.397 nan 8.230 nan 0.000 0.431 140 I N 3.194 123.655 120.570 -0.182 0.000 2.499 140 I HA 0.380 4.508 4.170 -0.070 0.000 0.288 140 I C -2.476 173.603 176.117 -0.063 0.000 1.048 140 I CA -2.424 58.747 61.300 -0.216 0.000 1.062 140 I CB 1.896 39.578 38.000 -0.530 0.000 1.238 140 I HN 0.214 nan 8.210 nan 0.000 0.426 141 P HA 0.122 nan 4.420 nan 0.000 0.268 141 P C -0.053 177.364 177.300 0.195 0.000 1.204 141 P CA 0.188 63.323 63.100 0.058 0.000 0.768 141 P CB 0.455 32.176 31.700 0.034 0.000 0.842 142 T N 1.247 115.920 114.554 0.199 0.000 2.907 142 T HA 0.555 4.864 4.350 -0.070 0.000 0.284 142 T C -2.490 172.247 174.700 0.062 0.000 1.004 142 T CA -2.588 59.628 62.100 0.194 0.000 1.063 142 T CB 0.868 69.902 68.868 0.277 0.000 0.992 142 T HN 0.147 nan 8.240 nan 0.000 0.483 143 P HA 0.264 nan 4.420 nan 0.000 0.274 143 P C -1.304 175.893 177.300 -0.172 0.000 1.231 143 P CA -0.256 62.681 63.100 -0.272 0.000 0.790 143 P CB 0.238 31.561 31.700 -0.628 0.000 0.951 144 Y N -0.467 119.774 120.300 -0.097 0.000 2.638 144 Y HA 0.503 5.012 4.550 -0.069 0.000 0.339 144 Y C -0.702 175.160 175.900 -0.064 0.000 1.084 144 Y CA -2.164 55.925 58.100 -0.017 0.000 1.068 144 Y CB 0.087 38.659 38.460 0.186 0.000 1.294 144 Y HN 0.267 nan 8.280 nan 0.000 0.480 145 Y N 4.549 124.846 120.300 -0.005 0.000 2.745 145 Y HA 0.270 4.777 4.550 -0.071 0.000 0.335 145 Y C -1.979 173.833 175.900 -0.147 0.000 1.212 145 Y CA -2.657 55.259 58.100 -0.307 0.000 1.535 145 Y CB 0.708 38.729 38.460 -0.733 0.000 1.220 145 Y HN 0.501 nan 8.280 nan 0.000 0.531 146 P HA -0.098 nan 4.420 nan 0.000 0.219 146 P C 1.517 178.484 177.300 -0.555 0.000 1.146 146 P CA 2.032 64.890 63.100 -0.403 0.000 0.808 146 P CB 0.118 31.565 31.700 -0.422 0.000 0.779 147 G N -1.150 106.830 108.800 -1.368 0.000 2.479 147 G HA2 -0.261 3.657 3.960 -0.070 0.000 0.220 147 G HA3 -0.261 3.657 3.960 -0.070 0.000 0.220 147 G C 1.080 175.757 174.900 -0.373 0.000 1.115 147 G CA 0.286 44.779 45.100 -1.012 0.000 0.757 147 G HN 0.139 nan 8.290 nan 0.000 0.560 148 F N 1.683 121.452 119.950 -0.301 0.000 2.216 148 F HA 0.009 4.495 4.527 -0.069 0.000 0.300 148 F C 2.239 178.015 175.800 -0.040 0.000 1.085 148 F CA 0.383 58.347 58.000 -0.060 0.000 1.326 148 F CB -0.369 38.581 39.000 -0.082 0.000 1.027 148 F HN 0.140 nan 8.300 nan 0.000 0.497 149 D N -0.415 120.105 120.400 0.199 0.000 2.218 149 D HA -0.168 4.430 4.640 -0.070 0.000 0.204 149 D C 2.422 178.765 176.300 0.070 0.000 0.976 149 D CA 0.840 54.921 54.000 0.136 0.000 0.853 149 D CB -0.168 40.730 40.800 0.163 0.000 0.939 149 D HN 0.302 nan 8.370 nan 0.000 0.481 150 R N 0.624 121.154 120.500 0.050 0.000 2.074 150 R HA -0.075 4.224 4.340 -0.070 0.000 0.218 150 R C 1.350 177.752 176.300 0.171 0.000 1.137 150 R CA 0.765 56.906 56.100 0.068 0.000 0.998 150 R CB 0.156 30.454 30.300 -0.004 0.000 0.895 150 R HN -0.127 nan 8.270 nan 0.000 0.442 151 D N 1.203 121.703 120.400 0.167 0.000 2.123 151 D HA -0.165 4.433 4.640 -0.070 0.000 0.196 151 D C 1.906 178.268 176.300 0.103 0.000 0.992 151 D CA 1.308 55.421 54.000 0.189 0.000 0.833 151 D CB -0.093 40.870 40.800 0.273 0.000 0.954 151 D HN 0.313 nan 8.370 nan 0.000 0.455 152 L N -0.340 120.922 121.223 0.065 0.000 2.446 152 L HA 0.095 4.393 4.340 -0.070 0.000 0.219 152 L C 1.950 178.764 176.870 -0.093 0.000 1.116 152 L CA 0.604 55.408 54.840 -0.061 0.000 0.844 152 L CB 0.089 42.064 42.059 -0.141 0.000 0.970 152 L HN -0.059 nan 8.230 nan 0.000 0.457 153 K N -1.705 118.691 120.400 -0.008 0.000 2.424 153 K HA -0.019 4.259 4.320 -0.070 0.000 0.198 153 K C 1.703 178.356 176.600 0.090 0.000 1.190 153 K CA -0.021 56.268 56.287 0.004 0.000 0.935 153 K CB 0.006 32.524 32.500 0.030 0.000 1.087 153 K HN 0.089 nan 8.250 nan 0.000 0.524 154 W N 3.367 124.624 121.300 -0.071 0.000 2.354 154 W HA -0.091 4.527 4.660 -0.069 0.000 0.315 154 W C 1.459 177.952 176.519 -0.043 0.000 1.206 154 W CA 1.502 58.823 57.345 -0.040 0.000 1.290 154 W CB -0.037 29.415 29.460 -0.013 0.000 1.152 154 W HN -0.139 nan 8.180 nan 0.000 0.489 155 R N -0.875 119.562 120.500 -0.106 0.000 2.312 155 R HA 0.061 4.360 4.340 -0.070 0.000 0.205 155 R C 1.921 178.142 176.300 -0.133 0.000 0.904 155 R CA 1.247 57.224 56.100 -0.204 0.000 1.052 155 R CB -0.346 29.854 30.300 -0.166 0.000 1.014 155 R HN 0.255 nan 8.270 nan 0.000 0.503 156 T N -3.155 111.209 114.554 -0.317 0.000 3.057 156 T HA 0.120 4.428 4.350 -0.070 0.000 0.254 156 T C 1.555 176.153 174.700 -0.170 0.000 1.094 156 T CA 0.635 62.448 62.100 -0.478 0.000 1.088 156 T CB 0.478 68.961 68.868 -0.643 0.000 0.934 156 T HN 0.300 nan 8.240 nan 0.000 0.497 157 G N 1.033 109.779 108.800 -0.089 0.000 2.166 157 G HA2 -0.229 3.689 3.960 -0.070 0.000 0.260 157 G HA3 -0.229 3.689 3.960 -0.070 0.000 0.260 157 G C 0.096 174.964 174.900 -0.054 0.000 0.986 157 G CA 0.269 45.345 45.100 -0.039 0.000 0.683 157 G HN 0.718 nan 8.290 nan 0.000 0.527 158 V N 0.667 120.526 119.914 -0.092 0.000 2.644 158 V HA 0.552 4.631 4.120 -0.070 0.000 0.295 158 V C 0.339 176.386 176.094 -0.079 0.000 1.053 158 V CA -0.799 61.445 62.300 -0.095 0.000 0.987 158 V CB 1.780 33.522 31.823 -0.135 0.000 1.006 158 V HN 0.304 nan 8.190 nan 0.000 0.472 159 E N 2.895 123.048 120.200 -0.078 0.000 2.227 159 E HA 0.559 4.867 4.350 -0.070 0.000 0.268 159 E C -0.839 175.699 176.600 -0.103 0.000 0.990 159 E CA -0.593 55.763 56.400 -0.072 0.000 0.856 159 E CB 2.554 32.219 29.700 -0.059 0.000 1.159 159 E HN 0.449 nan 8.360 nan 0.000 0.401 160 I N 1.219 121.726 120.570 -0.105 0.000 2.377 160 I HA 0.224 4.353 4.170 -0.070 0.000 0.293 160 I C -0.482 175.563 176.117 -0.119 0.000 0.987 160 I CA -0.893 60.318 61.300 -0.148 0.000 1.185 160 I CB 1.601 39.489 38.000 -0.187 0.000 1.341 160 I HN 0.005 nan 8.210 nan 0.000 0.455 161 V N 8.105 127.940 119.914 -0.132 0.000 2.448 161 V HA 0.391 4.469 4.120 -0.070 0.000 0.295 161 V C -2.187 173.824 176.094 -0.140 0.000 1.025 161 V CA -1.743 60.488 62.300 -0.116 0.000 0.859 161 V CB 1.751 33.506 31.823 -0.113 0.000 0.988 161 V HN 0.568 nan 8.190 nan 0.000 0.431 162 P HA 0.361 nan 4.420 nan 0.000 0.279 162 P C -0.720 176.364 177.300 -0.360 0.000 1.239 162 P CA -0.192 62.769 63.100 -0.232 0.000 0.789 162 P CB 1.260 32.776 31.700 -0.306 0.000 0.933 163 I N 4.056 124.491 120.570 -0.225 0.000 2.307 163 I HA 0.169 4.297 4.170 -0.070 0.000 0.287 163 I C 0.852 176.905 176.117 -0.106 0.000 1.054 163 I CA -0.684 60.507 61.300 -0.181 0.000 1.218 163 I CB -0.031 37.903 38.000 -0.111 0.000 1.398 163 I HN 0.248 nan 8.210 nan 0.000 0.475 164 H N 4.932 124.023 119.070 0.034 0.000 2.767 164 H HA 0.218 4.732 4.556 -0.069 0.000 0.316 164 H C -0.379 174.977 175.328 0.047 0.000 1.059 164 H CA -0.448 55.634 56.048 0.057 0.000 1.461 164 H CB 0.943 30.741 29.762 0.062 0.000 1.475 164 H HN 0.529 nan 8.280 nan 0.000 0.531 165 C N 3.065 122.498 119.300 0.222 0.000 2.435 165 C HA 0.581 5.000 4.460 -0.070 0.000 0.333 165 C C 0.739 175.807 174.990 0.130 0.000 1.202 165 C CA -0.684 58.424 59.018 0.150 0.000 1.830 165 C CB 1.242 29.088 27.740 0.177 0.000 2.326 165 C HN 0.944 nan 8.230 nan 0.000 0.507 166 T N -1.670 112.796 114.554 -0.146 0.000 2.916 166 T HA 0.425 4.733 4.350 -0.070 0.000 0.292 166 T C 0.801 174.869 174.700 -1.054 0.000 1.064 166 T CA 0.005 61.846 62.100 -0.432 0.000 1.011 166 T CB 1.408 70.168 68.868 -0.181 0.000 1.152 166 T HN 0.725 nan 8.240 nan 0.000 0.510 167 S N 0.534 115.527 115.700 -1.178 0.000 2.453 167 S HA -0.075 4.354 4.470 -0.070 0.000 0.231 167 S C 1.965 176.346 174.600 -0.365 0.000 1.005 167 S CA 0.912 58.503 58.200 -1.015 0.000 0.949 167 S CB -1.012 62.042 63.200 -0.244 0.000 0.774 167 S HN 0.652 nan 8.310 nan 0.000 0.510 168 S N 3.512 119.067 115.700 -0.242 0.000 2.387 168 S HA -0.124 4.305 4.470 -0.070 0.000 0.230 168 S C 1.431 175.976 174.600 -0.091 0.000 1.035 168 S CA 1.594 59.730 58.200 -0.107 0.000 1.014 168 S CB -0.491 62.663 63.200 -0.078 0.000 0.836 168 S HN 0.962 nan 8.310 nan 0.000 0.466 169 N N -0.533 118.086 118.700 -0.135 0.000 2.351 169 N HA 0.269 4.968 4.740 -0.070 0.000 0.254 169 N C 0.501 175.970 175.510 -0.068 0.000 1.241 169 N CA 0.381 53.385 53.050 -0.076 0.000 0.883 169 N CB -0.033 38.420 38.487 -0.057 0.000 1.202 169 N HN 0.272 nan 8.380 nan 0.000 0.512 170 G N 0.416 109.154 108.800 -0.103 0.000 2.198 170 G HA2 -0.303 3.616 3.960 -0.070 0.000 0.257 170 G HA3 -0.303 3.616 3.960 -0.070 0.000 0.257 170 G C -0.004 174.943 174.900 0.078 0.000 1.042 170 G CA -0.087 45.016 45.100 0.006 0.000 0.791 170 G HN 0.338 nan 8.290 nan 0.000 0.502 171 F N -1.938 117.964 119.950 -0.081 0.000 3.080 171 F HA -0.209 4.271 4.527 -0.078 0.000 0.292 171 F C 1.138 176.885 175.800 -0.089 0.000 0.891 171 F CA 1.580 59.509 58.000 -0.119 0.000 1.086 171 F CB -1.807 37.056 39.000 -0.228 0.000 1.095 171 F HN 0.596 nan 8.300 nan 0.000 0.633 172 Q N 0.135 119.956 119.800 0.035 0.000 2.227 172 Q HA 0.607 4.905 4.340 -0.070 0.000 0.245 172 Q C 0.507 176.511 176.000 0.006 0.000 0.926 172 Q CA -0.966 54.850 55.803 0.021 0.000 0.895 172 Q CB 1.624 30.366 28.738 0.007 0.000 1.230 172 Q HN 0.317 nan 8.270 nan 0.000 0.450 173 I N 1.903 122.472 120.570 -0.002 0.000 2.588 173 I HA 0.046 4.174 4.170 -0.070 0.000 0.283 173 I C 0.603 176.697 176.117 -0.038 0.000 1.119 173 I CA 0.224 61.508 61.300 -0.026 0.000 1.419 173 I CB 0.458 38.434 38.000 -0.041 0.000 1.394 173 I HN 0.646 nan 8.210 nan 0.000 0.562 174 T N 0.544 115.066 114.554 -0.053 0.000 2.930 174 T HA 0.348 4.656 4.350 -0.070 0.000 0.290 174 T C 0.683 175.332 174.700 -0.085 0.000 1.052 174 T CA -0.863 61.206 62.100 -0.052 0.000 1.017 174 T CB 1.866 70.713 68.868 -0.035 0.000 1.137 174 T HN 0.605 nan 8.240 nan 0.000 0.511 175 E N 0.604 120.764 120.200 -0.066 0.000 2.085 175 E HA -0.143 4.166 4.350 -0.070 0.000 0.194 175 E C 1.957 178.508 176.600 -0.082 0.000 0.994 175 E CA 1.769 58.123 56.400 -0.078 0.000 0.801 175 E CB -0.412 29.270 29.700 -0.030 0.000 0.743 175 E HN 0.733 nan 8.360 nan 0.000 0.453 176 T N 0.964 115.490 114.554 -0.047 0.000 2.746 176 T HA -0.158 4.151 4.350 -0.070 0.000 0.267 176 T C 2.023 176.701 174.700 -0.037 0.000 1.039 176 T CA 1.291 63.375 62.100 -0.027 0.000 1.142 176 T CB -0.234 68.629 68.868 -0.009 0.000 0.866 176 T HN 0.268 nan 8.240 nan 0.000 0.444 177 A N 1.013 123.803 122.820 -0.051 0.000 1.933 177 A HA 0.040 4.318 4.320 -0.070 0.000 0.218 177 A C 2.300 179.816 177.584 -0.114 0.000 1.175 177 A CA 1.102 53.109 52.037 -0.050 0.000 0.628 177 A CB -0.789 18.191 19.000 -0.033 0.000 0.814 177 A HN 0.467 nan 8.150 nan 0.000 0.444 178 L N -0.895 120.193 121.223 -0.225 0.000 2.027 178 L HA -0.153 4.145 4.340 -0.070 0.000 0.206 178 L C 2.723 179.453 176.870 -0.233 0.000 1.074 178 L CA 1.299 55.869 54.840 -0.451 0.000 0.745 178 L CB -0.450 41.026 42.059 -0.971 0.000 0.898 178 L HN 0.318 nan 8.230 nan 0.000 0.433 179 E N 0.290 120.430 120.200 -0.099 0.000 2.110 179 E HA -0.213 4.095 4.350 -0.070 0.000 0.193 179 E C 2.061 178.724 176.600 0.104 0.000 0.988 179 E CA 1.120 57.565 56.400 0.075 0.000 0.804 179 E CB 0.015 29.749 29.700 0.056 0.000 0.745 179 E HN 0.518 nan 8.360 nan 0.000 0.458 180 E N 0.307 120.534 120.200 0.045 0.000 2.110 180 E HA -0.158 4.150 4.350 -0.070 0.000 0.193 180 E C 1.991 178.622 176.600 0.052 0.000 0.988 180 E CA 0.988 57.419 56.400 0.052 0.000 0.804 180 E CB -0.075 29.650 29.700 0.042 0.000 0.745 180 E HN 0.194 nan 8.360 nan 0.000 0.458 181 A N 0.527 123.362 122.820 0.026 0.000 1.902 181 A HA -0.206 4.072 4.320 -0.070 0.000 0.217 181 A C 1.939 179.571 177.584 0.080 0.000 1.181 181 A CA 1.221 53.262 52.037 0.006 0.000 0.623 181 A CB -0.776 18.202 19.000 -0.036 0.000 0.818 181 A HN 0.298 nan 8.150 nan 0.000 0.443 182 Y N 0.899 121.237 120.300 0.064 0.000 2.224 182 Y HA -0.266 4.242 4.550 -0.070 0.000 0.289 182 Y C 2.848 178.784 175.900 0.060 0.000 1.146 182 Y CA 2.158 60.325 58.100 0.112 0.000 1.182 182 Y CB -0.156 38.435 38.460 0.218 0.000 0.983 182 Y HN 0.672 nan 8.280 nan 0.000 0.524 183 Q N -0.336 119.574 119.800 0.182 0.000 2.311 183 Q HA -0.165 4.133 4.340 -0.070 0.000 0.203 183 Q C 1.963 177.991 176.000 0.047 0.000 0.954 183 Q CA 1.400 57.267 55.803 0.106 0.000 0.885 183 Q CB -0.463 28.334 28.738 0.099 0.000 0.963 183 Q HN 0.599 nan 8.270 nan 0.000 0.471 184 E N 1.113 121.331 120.200 0.030 0.000 2.072 184 E HA -0.184 4.124 4.350 -0.070 0.000 0.191 184 E C 1.938 178.523 176.600 -0.025 0.000 0.985 184 E CA 1.078 57.482 56.400 0.006 0.000 0.801 184 E CB -0.173 29.526 29.700 -0.001 0.000 0.750 184 E HN 0.473 nan 8.360 nan 0.000 0.452 185 A N 1.553 124.334 122.820 -0.065 0.000 1.908 185 A HA -0.213 4.065 4.320 -0.070 0.000 0.218 185 A C 2.037 179.571 177.584 -0.083 0.000 1.181 185 A CA 1.619 53.589 52.037 -0.112 0.000 0.627 185 A CB -0.496 18.366 19.000 -0.230 0.000 0.818 185 A HN 0.272 nan 8.150 nan 0.000 0.445 186 E N -0.172 119.993 120.200 -0.059 0.000 2.077 186 E HA -0.214 4.094 4.350 -0.070 0.000 0.193 186 E C 1.983 178.578 176.600 -0.009 0.000 0.989 186 E CA 1.456 57.842 56.400 -0.023 0.000 0.800 186 E CB -0.360 29.351 29.700 0.017 0.000 0.746 186 E HN 0.741 nan 8.360 nan 0.000 0.452 187 K N 0.983 121.383 120.400 0.000 0.000 2.152 187 K HA -0.120 4.158 4.320 -0.070 0.000 0.206 187 K C 1.827 178.427 176.600 -0.001 0.000 1.048 187 K CA 1.066 57.357 56.287 0.006 0.000 0.933 187 K CB 0.058 32.567 32.500 0.015 0.000 0.721 187 K HN -0.067 nan 8.250 nan 0.000 0.447 188 R N 0.468 120.960 120.500 -0.013 0.000 2.320 188 R HA 0.100 4.398 4.340 -0.070 0.000 0.211 188 R C -0.214 176.073 176.300 -0.021 0.000 0.931 188 R CA 0.191 56.281 56.100 -0.016 0.000 1.071 188 R CB 0.053 30.339 30.300 -0.023 0.000 1.025 188 R HN 0.276 nan 8.270 nan 0.000 0.495 189 N N 0.561 119.248 118.700 -0.021 0.000 2.747 189 N HA -0.186 4.512 4.740 -0.070 0.000 0.249 189 N C -0.994 174.496 175.510 -0.033 0.000 1.107 189 N CA 1.000 54.038 53.050 -0.021 0.000 0.707 189 N CB -1.411 37.069 38.487 -0.012 0.000 1.054 189 N HN 0.258 nan 8.380 nan 0.000 0.555 190 L N 0.194 121.385 121.223 -0.053 0.000 2.317 190 L HA 0.418 4.716 4.340 -0.070 0.000 0.281 190 L C 1.094 177.908 176.870 -0.093 0.000 1.024 190 L CA -0.722 54.077 54.840 -0.069 0.000 0.810 190 L CB 1.882 43.892 42.059 -0.082 0.000 1.240 190 L HN 0.004 nan 8.230 nan 0.000 0.427 191 R N 2.198 122.651 120.500 -0.078 0.000 2.234 191 R HA 0.411 4.709 4.340 -0.070 0.000 0.324 191 R C -1.059 175.171 176.300 -0.117 0.000 1.054 191 R CA -0.534 55.515 56.100 -0.084 0.000 0.912 191 R CB 1.019 31.294 30.300 -0.042 0.000 1.030 191 R HN 0.431 nan 8.270 nan 0.000 0.455 192 V N 6.326 126.126 119.914 -0.191 0.000 2.488 192 V HA 0.096 4.174 4.120 -0.070 0.000 0.277 192 V C 0.689 176.750 176.094 -0.055 0.000 1.046 192 V CA -0.058 62.119 62.300 -0.206 0.000 0.986 192 V CB 1.472 32.980 31.823 -0.525 0.000 0.989 192 V HN 0.829 nan 8.190 nan 0.000 0.475 193 K N 2.869 123.258 120.400 -0.018 0.000 2.391 193 K HA 0.403 4.682 4.320 -0.070 0.000 0.197 193 K C 0.581 177.250 176.600 0.116 0.000 1.087 193 K CA 0.637 56.957 56.287 0.054 0.000 1.012 193 K CB 1.373 33.888 32.500 0.025 0.000 0.925 193 K HN 0.867 nan 8.250 nan 0.000 0.547 194 G N -0.130 108.714 108.800 0.073 0.000 2.349 194 G HA2 0.351 4.269 3.960 -0.070 0.000 0.294 194 G HA3 0.351 4.269 3.960 -0.070 0.000 0.294 194 G C -1.810 173.130 174.900 0.068 0.000 1.380 194 G CA -0.670 44.490 45.100 0.100 0.000 0.811 194 G HN -0.173 nan 8.290 nan 0.000 0.519 195 V N 0.341 120.298 119.914 0.071 0.000 2.540 195 V HA 0.710 4.788 4.120 -0.070 0.000 0.302 195 V C -0.359 175.705 176.094 -0.050 0.000 1.035 195 V CA -0.703 61.618 62.300 0.036 0.000 0.873 195 V CB 1.609 33.505 31.823 0.122 0.000 0.992 195 V HN 0.774 nan 8.190 nan 0.000 0.428 196 L N 6.306 127.449 121.223 -0.133 0.000 2.325 196 L HA 0.831 5.129 4.340 -0.070 0.000 0.281 196 L C -0.500 176.284 176.870 -0.142 0.000 1.004 196 L CA -0.471 54.254 54.840 -0.192 0.000 0.823 196 L CB 1.619 43.462 42.059 -0.360 0.000 1.236 196 L HN 0.658 nan 8.230 nan 0.000 0.415 197 V N 0.929 120.809 119.914 -0.056 0.000 2.919 197 V HA 0.799 4.878 4.120 -0.070 0.000 0.316 197 V C -0.180 175.971 176.094 0.096 0.000 1.077 197 V CA -0.298 62.013 62.300 0.018 0.000 0.977 197 V CB 1.861 33.697 31.823 0.023 0.000 1.039 197 V HN 0.788 nan 8.190 nan 0.000 0.441 198 T N 0.517 115.162 114.554 0.151 0.000 2.791 198 T HA 0.626 4.934 4.350 -0.070 0.000 0.288 198 T C -0.659 174.143 174.700 0.171 0.000 0.999 198 T CA -0.364 61.861 62.100 0.209 0.000 0.952 198 T CB 0.764 69.796 68.868 0.274 0.000 0.938 198 T HN 1.081 nan 8.240 nan 0.000 0.444 199 N N 3.863 122.687 118.700 0.207 0.000 2.549 199 N HA 0.472 5.170 4.740 -0.070 0.000 0.281 199 N C -3.199 172.505 175.510 0.324 0.000 1.084 199 N CA -1.839 51.355 53.050 0.240 0.000 0.862 199 N CB 2.017 40.638 38.487 0.223 0.000 1.333 199 N HN 0.261 nan 8.380 nan 0.000 0.523 200 P HA 0.078 nan 4.420 nan 0.000 0.272 200 P C -0.543 176.825 177.300 0.114 0.000 1.240 200 P CA -0.302 62.880 63.100 0.137 0.000 0.791 200 P CB 0.621 32.334 31.700 0.022 0.000 0.978 201 S N 1.552 117.274 115.700 0.036 0.000 2.523 201 S HA 0.211 4.639 4.470 -0.070 0.000 0.275 201 S C -0.014 174.549 174.600 -0.062 0.000 1.281 201 S CA -0.398 57.799 58.200 -0.005 0.000 1.050 201 S CB -0.682 62.474 63.200 -0.073 0.000 0.937 201 S HN 0.339 nan 8.310 nan 0.000 0.492 202 N N 4.687 123.326 118.700 -0.101 0.000 2.444 202 N HA 0.471 5.169 4.740 -0.070 0.000 0.262 202 N C -2.122 173.180 175.510 -0.346 0.000 0.974 202 N CA -2.269 50.583 53.050 -0.329 0.000 0.933 202 N CB 1.817 40.161 38.487 -0.240 0.000 1.137 202 N HN 0.393 nan 8.380 nan 0.000 0.498 203 P HA 0.174 nan 4.420 nan 0.000 0.282 203 P C 0.863 177.828 177.300 -0.557 0.000 1.373 203 P CA 0.057 62.693 63.100 -0.775 0.000 1.001 203 P CB 0.619 31.906 31.700 -0.689 0.000 1.489 204 L N -0.536 120.364 121.223 -0.539 0.000 2.217 204 L HA 0.120 4.418 4.340 -0.070 0.000 0.211 204 L C 1.775 178.650 176.870 0.009 0.000 1.107 204 L CA 1.341 55.907 54.840 -0.457 0.000 0.783 204 L CB -1.256 40.521 42.059 -0.470 0.000 0.919 204 L HN 0.122 nan 8.230 nan 0.000 0.442 205 G N 0.833 109.718 108.800 0.142 0.000 2.160 205 G HA2 -0.278 3.640 3.960 -0.070 0.000 0.251 205 G HA3 -0.278 3.640 3.960 -0.070 0.000 0.251 205 G C 0.321 175.225 174.900 0.005 0.000 1.008 205 G CA 0.490 45.665 45.100 0.126 0.000 0.724 205 G HN 0.441 nan 8.290 nan 0.000 0.514 206 T N -1.566 112.978 114.554 -0.016 0.000 2.885 206 T HA 0.722 5.030 4.350 -0.070 0.000 0.285 206 T C 0.275 174.968 174.700 -0.012 0.000 1.019 206 T CA 0.210 62.296 62.100 -0.022 0.000 1.010 206 T CB 2.026 70.895 68.868 0.002 0.000 1.022 206 T HN 1.065 nan 8.240 nan 0.000 0.466 207 T N 0.709 115.263 114.554 -0.000 0.000 2.897 207 T HA 0.488 4.796 4.350 -0.070 0.000 0.294 207 T C 0.292 175.027 174.700 0.058 0.000 1.004 207 T CA -0.937 61.207 62.100 0.073 0.000 1.106 207 T CB 0.533 69.462 68.868 0.100 0.000 0.949 207 T HN 0.731 nan 8.240 nan 0.000 0.520 208 M N 3.940 123.586 119.600 0.077 0.000 2.249 208 M HA 0.241 4.679 4.480 -0.070 0.000 0.340 208 M C 0.743 177.047 176.300 0.006 0.000 1.166 208 M CA 0.155 55.475 55.300 0.033 0.000 1.115 208 M CB 0.464 33.081 32.600 0.029 0.000 1.606 208 M HN 0.984 nan 8.290 nan 0.000 0.448 209 T N 1.580 116.137 114.554 0.005 0.000 2.882 209 T HA 0.322 4.630 4.350 -0.070 0.000 0.287 209 T C 1.023 175.726 174.700 0.003 0.000 1.014 209 T CA -0.618 61.485 62.100 0.005 0.000 1.049 209 T CB 0.898 69.776 68.868 0.017 0.000 1.001 209 T HN 0.834 nan 8.240 nan 0.000 0.525 210 R N 0.712 121.224 120.500 0.020 0.000 2.091 210 R HA -0.140 4.158 4.340 -0.070 0.000 0.238 210 R C 1.950 178.351 176.300 0.168 0.000 1.136 210 R CA 1.645 57.785 56.100 0.067 0.000 0.959 210 R CB -0.379 29.990 30.300 0.116 0.000 0.856 210 R HN 0.657 nan 8.270 nan 0.000 0.437 211 N N 0.731 119.509 118.700 0.130 0.000 2.120 211 N HA -0.169 4.530 4.740 -0.070 0.000 0.188 211 N C 1.419 176.990 175.510 0.102 0.000 1.024 211 N CA 1.440 54.567 53.050 0.128 0.000 0.852 211 N CB -0.145 38.376 38.487 0.057 0.000 1.003 211 N HN 0.385 nan 8.380 nan 0.000 0.424 212 E N 0.296 120.527 120.200 0.051 0.000 2.077 212 E HA -0.095 4.213 4.350 -0.070 0.000 0.193 212 E C 2.007 178.616 176.600 0.015 0.000 0.989 212 E CA 0.641 57.055 56.400 0.024 0.000 0.800 212 E CB -0.106 29.599 29.700 0.008 0.000 0.746 212 E HN 0.297 nan 8.360 nan 0.000 0.452 213 L N -0.228 120.986 121.223 -0.014 0.000 2.046 213 L HA -0.207 4.091 4.340 -0.070 0.000 0.208 213 L C 2.303 179.114 176.870 -0.098 0.000 1.077 213 L CA 1.152 55.939 54.840 -0.089 0.000 0.747 213 L CB -0.434 41.514 42.059 -0.185 0.000 0.896 213 L HN 0.173 nan 8.230 nan 0.000 0.432 214 Y N -0.598 119.694 120.300 -0.013 0.000 2.242 214 Y HA -0.259 4.248 4.550 -0.070 0.000 0.291 214 Y C 2.296 178.200 175.900 0.007 0.000 1.137 214 Y CA 1.298 59.395 58.100 -0.005 0.000 1.181 214 Y CB -0.348 38.105 38.460 -0.011 0.000 0.989 214 Y HN 0.072 nan 8.280 nan 0.000 0.527 215 L N -0.188 121.126 121.223 0.151 0.000 2.046 215 L HA -0.198 4.100 4.340 -0.070 0.000 0.208 215 L C 1.957 178.882 176.870 0.091 0.000 1.077 215 L CA 1.700 56.594 54.840 0.091 0.000 0.747 215 L CB -0.901 41.179 42.059 0.037 0.000 0.896 215 L HN 0.209 nan 8.230 nan 0.000 0.432 216 L N -1.283 119.977 121.223 0.061 0.000 2.046 216 L HA -0.233 4.065 4.340 -0.070 0.000 0.208 216 L C 2.528 179.467 176.870 0.115 0.000 1.077 216 L CA 1.337 56.228 54.840 0.085 0.000 0.747 216 L CB -0.534 41.544 42.059 0.033 0.000 0.896 216 L HN 0.299 nan 8.230 nan 0.000 0.432 217 L N -1.249 120.006 121.223 0.054 0.000 2.046 217 L HA -0.210 4.088 4.340 -0.070 0.000 0.208 217 L C 2.835 179.742 176.870 0.062 0.000 1.077 217 L CA 1.275 56.134 54.840 0.033 0.000 0.747 217 L CB -0.517 41.531 42.059 -0.018 0.000 0.896 217 L HN 0.244 nan 8.230 nan 0.000 0.432 218 S N -0.317 115.443 115.700 0.100 0.000 2.368 218 S HA -0.227 4.202 4.470 -0.070 0.000 0.225 218 S C 1.974 176.623 174.600 0.081 0.000 1.030 218 S CA 1.232 59.484 58.200 0.087 0.000 0.999 218 S CB -0.322 62.938 63.200 0.101 0.000 0.844 218 S HN 0.393 nan 8.310 nan 0.000 0.459 219 F N 2.809 122.736 119.950 -0.039 0.000 2.075 219 F HA -0.064 4.422 4.527 -0.068 0.000 0.297 219 F C 2.211 177.957 175.800 -0.089 0.000 1.113 219 F CA 1.859 59.813 58.000 -0.077 0.000 1.218 219 F CB -0.716 38.245 39.000 -0.065 0.000 0.984 219 F HN 0.166 nan 8.300 nan 0.000 0.472 220 V N -1.420 118.454 119.914 -0.068 0.000 2.667 220 V HA -0.178 3.900 4.120 -0.070 0.000 0.252 220 V C 2.090 178.075 176.094 -0.182 0.000 1.065 220 V CA 1.957 64.150 62.300 -0.178 0.000 1.083 220 V CB -1.079 30.724 31.823 -0.034 0.000 0.692 220 V HN 0.546 nan 8.190 nan 0.000 0.468 221 E N 0.748 120.879 120.200 -0.116 0.000 2.031 221 E HA -0.274 4.034 4.350 -0.070 0.000 0.193 221 E C 1.924 178.440 176.600 -0.139 0.000 0.994 221 E CA 1.834 58.174 56.400 -0.099 0.000 0.800 221 E CB -0.172 29.501 29.700 -0.044 0.000 0.752 221 E HN 0.642 nan 8.360 nan 0.000 0.447 222 D N 0.249 120.544 120.400 -0.174 0.000 2.123 222 D HA -0.139 4.459 4.640 -0.070 0.000 0.196 222 D C 1.636 177.773 176.300 -0.272 0.000 0.992 222 D CA 1.040 54.920 54.000 -0.200 0.000 0.833 222 D CB 0.015 40.692 40.800 -0.205 0.000 0.954 222 D HN 0.078 nan 8.370 nan 0.000 0.455 223 K N -0.550 119.597 120.400 -0.422 0.000 2.400 223 K HA 0.174 4.452 4.320 -0.070 0.000 0.194 223 K C 1.126 177.605 176.600 -0.202 0.000 1.033 223 K CA 0.560 56.599 56.287 -0.413 0.000 1.021 223 K CB 0.437 32.483 32.500 -0.756 0.000 0.808 223 K HN 0.169 nan 8.250 nan 0.000 0.505 224 G N 2.875 111.565 108.800 -0.184 0.000 2.246 224 G HA2 -0.250 3.668 3.960 -0.070 0.000 0.273 224 G HA3 -0.250 3.668 3.960 -0.070 0.000 0.273 224 G C 0.207 175.026 174.900 -0.135 0.000 1.055 224 G CA 0.771 45.792 45.100 -0.132 0.000 0.851 224 G HN 0.455 nan 8.290 nan 0.000 0.500 225 I N -4.167 116.310 120.570 -0.155 0.000 3.436 225 I HA 0.755 4.883 4.170 -0.070 0.000 0.300 225 I C 0.233 176.239 176.117 -0.186 0.000 1.131 225 I CA -1.670 59.566 61.300 -0.108 0.000 1.001 225 I CB 1.427 39.440 38.000 0.021 0.000 1.305 225 I HN 0.017 nan 8.210 nan 0.000 0.494 226 H N 1.226 120.311 119.070 0.026 0.000 2.496 226 H HA 0.560 5.074 4.556 -0.070 0.000 0.342 226 H C -1.200 174.145 175.328 0.027 0.000 1.170 226 H CA -0.563 55.517 56.048 0.053 0.000 1.274 226 H CB 2.627 32.450 29.762 0.101 0.000 1.538 226 H HN 0.355 nan 8.280 nan 0.000 0.542 227 L N 3.251 124.554 121.223 0.133 0.000 2.343 227 L HA 0.389 4.688 4.340 -0.070 0.000 0.278 227 L C -1.077 175.809 176.870 0.028 0.000 0.996 227 L CA -0.267 54.603 54.840 0.051 0.000 0.831 227 L CB 0.580 42.642 42.059 0.005 0.000 1.232 227 L HN 0.438 nan 8.230 nan 0.000 0.413 228 I N 3.585 124.122 120.570 -0.055 0.000 2.339 228 I HA 0.369 4.497 4.170 -0.070 0.000 0.290 228 I C -0.042 176.021 176.117 -0.090 0.000 0.994 228 I CA -0.397 60.799 61.300 -0.174 0.000 1.191 228 I CB 1.834 39.603 38.000 -0.385 0.000 1.343 228 I HN 0.598 nan 8.210 nan 0.000 0.458 229 S N 4.867 120.550 115.700 -0.028 0.000 2.498 229 S HA 0.167 4.595 4.470 -0.070 0.000 0.324 229 S C -0.516 174.146 174.600 0.103 0.000 1.071 229 S CA -0.680 57.548 58.200 0.046 0.000 1.113 229 S CB 0.400 63.640 63.200 0.066 0.000 0.976 229 S HN 0.557 nan 8.310 nan 0.000 0.462 230 D N 4.015 124.492 120.400 0.129 0.000 2.374 230 D HA 0.112 4.710 4.640 -0.070 0.000 0.240 230 D C 0.173 176.595 176.300 0.203 0.000 1.229 230 D CA 0.030 54.142 54.000 0.187 0.000 0.895 230 D CB 0.596 41.551 40.800 0.258 0.000 1.046 230 D HN 0.645 nan 8.370 nan 0.000 0.498 231 E N 3.790 124.112 120.200 0.203 0.000 2.499 231 E HA 0.089 4.397 4.350 -0.070 0.000 0.207 231 E C 1.511 178.212 176.600 0.168 0.000 1.034 231 E CA -0.287 56.234 56.400 0.201 0.000 1.098 231 E CB 0.564 30.407 29.700 0.240 0.000 1.148 231 E HN 0.577 nan 8.360 nan 0.000 0.447 232 I N 0.063 120.687 120.570 0.090 0.000 2.423 232 I HA -0.295 3.833 4.170 -0.070 0.000 0.254 232 I C 0.844 176.797 176.117 -0.273 0.000 1.151 232 I CA 1.417 62.647 61.300 -0.117 0.000 1.421 232 I CB 0.180 37.977 38.000 -0.337 0.000 1.079 232 I HN 0.223 nan 8.210 nan 0.000 0.431 233 Y N 0.110 120.407 120.300 -0.004 0.000 2.468 233 Y HA 0.051 4.561 4.550 -0.066 0.000 0.268 233 Y C 2.500 178.264 175.900 -0.225 0.000 1.177 233 Y CA 0.435 58.489 58.100 -0.076 0.000 1.265 233 Y CB -0.384 38.037 38.460 -0.065 0.000 1.103 233 Y HN 0.238 nan 8.280 nan 0.000 0.522 234 S N -1.074 114.480 115.700 -0.243 0.000 2.402 234 S HA -0.188 4.240 4.470 -0.070 0.000 0.233 234 S C 2.170 176.446 174.600 -0.540 0.000 1.030 234 S CA 1.374 59.093 58.200 -0.802 0.000 1.003 234 S CB -0.816 61.982 63.200 -0.670 0.000 0.813 234 S HN 0.478 nan 8.310 nan 0.000 0.477 235 G N 1.065 109.754 108.800 -0.186 0.000 2.985 235 G HA2 0.170 4.088 3.960 -0.070 0.000 0.209 235 G HA3 0.170 4.088 3.960 -0.070 0.000 0.209 235 G C 1.057 176.062 174.900 0.174 0.000 1.165 235 G CA 0.692 45.776 45.100 -0.027 0.000 0.776 235 G HN 0.716 nan 8.290 nan 0.000 0.541 236 T N -2.554 112.054 114.554 0.090 0.000 3.174 236 T HA 0.601 4.909 4.350 -0.070 0.000 0.269 236 T C 0.797 175.508 174.700 0.018 0.000 1.017 236 T CA 0.195 62.402 62.100 0.179 0.000 0.899 236 T CB 0.712 69.695 68.868 0.191 0.000 1.077 236 T HN 0.222 nan 8.240 nan 0.000 0.552 237 A N 1.718 124.431 122.820 -0.177 0.000 2.350 237 A HA 0.590 4.868 4.320 -0.070 0.000 0.293 237 A C 0.400 177.633 177.584 -0.587 0.000 1.231 237 A CA -0.827 50.978 52.037 -0.387 0.000 0.883 237 A CB -0.606 18.258 19.000 -0.227 0.000 1.133 237 A HN 0.674 nan 8.150 nan 0.000 0.533 238 F N 1.362 121.120 119.950 -0.321 0.000 2.682 238 F HA 0.389 4.871 4.527 -0.075 0.000 0.308 238 F C 0.546 176.238 175.800 -0.181 0.000 1.093 238 F CA -0.156 57.636 58.000 -0.346 0.000 1.244 238 F CB -0.529 38.375 39.000 -0.161 0.000 1.052 238 F HN 0.426 nan 8.300 nan 0.000 0.573 239 S N -1.064 114.512 115.700 -0.207 0.000 2.638 239 S HA 0.583 5.011 4.470 -0.070 0.000 0.274 239 S C -0.515 174.022 174.600 -0.105 0.000 1.157 239 S CA -0.776 57.392 58.200 -0.052 0.000 0.826 239 S CB 1.075 64.318 63.200 0.071 0.000 1.139 239 S HN 0.044 nan 8.310 nan 0.000 0.474 240 S N 2.988 118.664 115.700 -0.040 0.000 2.568 240 S HA 0.388 4.816 4.470 -0.070 0.000 0.282 240 S C -1.996 172.581 174.600 -0.038 0.000 1.338 240 S CA -0.422 57.760 58.200 -0.031 0.000 1.045 240 S CB -0.134 63.063 63.200 -0.006 0.000 0.873 240 S HN 0.680 nan 8.310 nan 0.000 0.516 241 P HA 0.233 nan 4.420 nan 0.000 0.276 241 P C -0.715 176.575 177.300 -0.017 0.000 1.261 241 P CA -0.586 62.504 63.100 -0.016 0.000 0.800 241 P CB 0.476 32.173 31.700 -0.006 0.000 1.066 242 S N 0.159 115.858 115.700 -0.003 0.000 2.562 242 S HA 0.124 4.553 4.470 -0.070 0.000 0.281 242 S C 0.139 174.767 174.600 0.046 0.000 1.333 242 S CA -0.230 57.980 58.200 0.017 0.000 1.052 242 S CB -0.581 62.623 63.200 0.008 0.000 0.884 242 S HN 0.382 nan 8.310 nan 0.000 0.506 243 F N 4.099 124.012 119.950 -0.061 0.000 2.572 243 F HA 0.327 4.811 4.527 -0.071 0.000 0.370 243 F C -0.304 175.478 175.800 -0.030 0.000 1.103 243 F CA -0.362 57.610 58.000 -0.047 0.000 1.286 243 F CB 0.042 39.016 39.000 -0.043 0.000 1.105 243 F HN 0.385 nan 8.300 nan 0.000 0.583 244 I N 5.814 125.883 120.570 -0.835 0.000 2.439 244 I HA 0.145 4.274 4.170 -0.070 0.000 0.283 244 I C -0.167 175.309 176.117 -1.069 0.000 1.023 244 I CA -0.710 60.132 61.300 -0.764 0.000 1.100 244 I CB 1.534 39.326 38.000 -0.345 0.000 1.238 244 I HN 0.593 nan 8.210 nan 0.000 0.445 245 S N 3.685 118.764 115.700 -1.034 0.000 2.572 245 S HA 0.093 4.521 4.470 -0.070 0.000 0.279 245 S C 1.200 175.642 174.600 -0.263 0.000 1.341 245 S CA -0.289 57.599 58.200 -0.520 0.000 1.043 245 S CB 1.423 64.533 63.200 -0.151 0.000 0.887 245 S HN 0.519 nan 8.310 nan 0.000 0.516 246 V N 6.070 125.908 119.914 -0.126 0.000 2.469 246 V HA -0.146 3.932 4.120 -0.070 0.000 0.251 246 V C 1.971 178.000 176.094 -0.108 0.000 1.064 246 V CA 1.922 64.155 62.300 -0.112 0.000 1.066 246 V CB -0.511 31.279 31.823 -0.055 0.000 0.667 246 V HN 0.903 nan 8.190 nan 0.000 0.461 247 M N -0.554 119.002 119.600 -0.073 0.000 2.374 247 M HA -0.109 4.329 4.480 -0.070 0.000 0.264 247 M C 2.008 178.241 176.300 -0.112 0.000 1.067 247 M CA 1.737 56.985 55.300 -0.088 0.000 1.103 247 M CB -1.244 31.276 32.600 -0.134 0.000 1.402 247 M HN 0.611 nan 8.290 nan 0.000 0.444 248 E N 0.336 120.451 120.200 -0.142 0.000 2.072 248 E HA -0.103 4.205 4.350 -0.070 0.000 0.190 248 E C 1.859 178.382 176.600 -0.129 0.000 0.982 248 E CA 0.929 57.246 56.400 -0.138 0.000 0.803 248 E CB 0.297 29.898 29.700 -0.165 0.000 0.755 248 E HN 0.249 nan 8.360 nan 0.000 0.453 249 V N 1.556 121.360 119.914 -0.182 0.000 2.626 249 V HA -0.215 3.863 4.120 -0.070 0.000 0.252 249 V C 2.392 178.383 176.094 -0.172 0.000 1.067 249 V CA 1.094 63.241 62.300 -0.255 0.000 1.081 249 V CB -0.379 31.166 31.823 -0.464 0.000 0.686 249 V HN 0.378 nan 8.190 nan 0.000 0.468 250 L N -0.433 120.735 121.223 -0.092 0.000 2.191 250 L HA -0.179 4.119 4.340 -0.070 0.000 0.212 250 L C 2.594 179.486 176.870 0.038 0.000 1.103 250 L CA 1.525 56.376 54.840 0.018 0.000 0.769 250 L CB -0.422 41.709 42.059 0.120 0.000 0.908 250 L HN 0.354 nan 8.230 nan 0.000 0.438 251 K N -0.266 120.133 120.400 -0.001 0.000 2.026 251 K HA -0.105 4.173 4.320 -0.070 0.000 0.208 251 K C 0.434 177.025 176.600 -0.015 0.000 1.048 251 K CA 0.914 57.189 56.287 -0.021 0.000 0.929 251 K CB -0.128 32.347 32.500 -0.041 0.000 0.713 251 K HN 0.280 nan 8.250 nan 0.000 0.439 261 V N 3.235 123.180 119.914 0.051 0.000 2.594 261 V HA -0.143 3.935 4.120 -0.070 0.000 0.253 261 V C 1.844 177.963 176.094 0.042 0.000 1.069 261 V CA 2.294 64.601 62.300 0.012 0.000 1.082 261 V CB -0.726 31.097 31.823 -0.000 0.000 0.680 261 V HN 0.621 nan 8.190 nan 0.000 0.469 262 W N 0.498 121.755 121.300 -0.072 0.000 2.325 262 W HA -0.226 4.392 4.660 -0.070 0.000 0.299 262 W C 1.838 178.311 176.519 -0.078 0.000 1.215 262 W CA 1.725 59.027 57.345 -0.072 0.000 1.244 262 W CB -0.481 28.948 29.460 -0.052 0.000 1.140 262 W HN 0.344 nan 8.180 nan 0.000 0.523 263 Q N 0.552 120.305 119.800 -0.078 0.000 2.436 263 Q HA -0.063 4.235 4.340 -0.070 0.000 0.209 263 Q C 1.605 177.492 176.000 -0.188 0.000 0.965 263 Q CA 1.066 56.770 55.803 -0.164 0.000 0.910 263 Q CB -0.255 28.524 28.738 0.069 0.000 0.980 263 Q HN 0.503 nan 8.270 nan 0.000 0.491 264 R N 0.004 120.363 120.500 -0.234 0.000 2.546 264 R HA 0.256 4.554 4.340 -0.070 0.000 0.320 264 R C -0.370 175.676 176.300 -0.424 0.000 1.021 264 R CA -0.057 55.915 56.100 -0.213 0.000 1.088 264 R CB 1.126 31.230 30.300 -0.327 0.000 1.278 264 R HN -0.114 nan 8.270 nan 0.000 0.557 265 V N 2.312 121.833 119.914 -0.656 0.000 2.417 265 V HA 0.338 4.417 4.120 -0.070 0.000 0.291 265 V C -0.169 175.512 176.094 -0.688 0.000 1.024 265 V CA -0.649 61.339 62.300 -0.521 0.000 0.861 265 V CB 1.604 33.263 31.823 -0.273 0.000 0.985 265 V HN 0.266 nan 8.190 nan 0.000 0.436 266 H N 2.692 121.712 119.070 -0.082 0.000 2.928 266 H HA 0.731 5.245 4.556 -0.070 0.000 0.371 266 H C -1.349 173.975 175.328 -0.007 0.000 1.186 266 H CA -0.673 55.352 56.048 -0.039 0.000 1.134 266 H CB 2.567 32.161 29.762 -0.281 0.000 1.824 266 H HN 0.383 nan 8.280 nan 0.000 0.554 267 V N 1.912 122.025 119.914 0.332 0.000 2.735 267 V HA 0.279 4.357 4.120 -0.070 0.000 0.310 267 V C -0.194 176.138 176.094 0.396 0.000 1.061 267 V CA -0.794 61.681 62.300 0.291 0.000 0.913 267 V CB 2.436 34.433 31.823 0.290 0.000 1.005 267 V HN 0.444 nan 8.190 nan 0.000 0.428 268 V N 4.448 124.548 119.914 0.310 0.000 2.513 268 V HA 0.602 4.680 4.120 -0.070 0.000 0.299 268 V C -1.026 175.237 176.094 0.281 0.000 1.035 268 V CA -0.522 61.974 62.300 0.326 0.000 0.889 268 V CB 1.697 33.700 31.823 0.301 0.000 0.988 268 V HN 0.794 nan 8.190 nan 0.000 0.440 269 Y N 2.845 123.188 120.300 0.073 0.000 2.644 269 Y HA 0.801 5.309 4.550 -0.070 0.000 0.338 269 Y C -0.313 175.585 175.900 -0.005 0.000 1.119 269 Y CA -0.607 57.491 58.100 -0.003 0.000 1.060 269 Y CB 2.294 40.718 38.460 -0.060 0.000 1.294 269 Y HN 0.698 nan 8.280 nan 0.000 0.472 270 S N 2.277 117.351 115.700 -1.043 0.000 2.567 270 S HA 0.414 4.842 4.470 -0.070 0.000 0.270 270 S C -1.244 172.820 174.600 -0.893 0.000 1.152 270 S CA -0.748 57.021 58.200 -0.719 0.000 0.835 270 S CB 0.646 63.644 63.200 -0.338 0.000 1.115 270 S HN 0.752 nan 8.310 nan 0.000 0.459 271 L N 2.603 123.561 121.223 -0.441 0.000 2.628 271 L HA 0.241 4.539 4.340 -0.070 0.000 0.229 271 L C 1.758 178.523 176.870 -0.174 0.000 1.137 271 L CA -0.024 54.669 54.840 -0.245 0.000 0.909 271 L CB -0.177 41.830 42.059 -0.086 0.000 1.137 271 L HN 0.606 nan 8.230 nan 0.000 0.470 272 S N -0.061 115.518 115.700 -0.201 0.000 2.387 272 S HA -0.048 4.380 4.470 -0.070 0.000 0.226 272 S C 1.903 176.424 174.600 -0.132 0.000 1.026 272 S CA 0.974 59.089 58.200 -0.142 0.000 0.972 272 S CB 0.133 63.255 63.200 -0.130 0.000 0.814 272 S HN 0.326 nan 8.310 nan 0.000 0.477 273 K N 1.434 121.718 120.400 -0.192 0.000 2.121 273 K HA 0.063 4.341 4.320 -0.070 0.000 0.203 273 K C 1.765 178.333 176.600 -0.054 0.000 1.041 273 K CA 1.286 57.479 56.287 -0.157 0.000 0.969 273 K CB -0.858 31.399 32.500 -0.405 0.000 0.799 273 K HN 0.450 nan 8.250 nan 0.000 0.456 274 D N 1.174 121.557 120.400 -0.029 0.000 2.084 274 D HA -0.140 4.459 4.640 -0.070 0.000 0.196 274 D C 1.912 178.305 176.300 0.155 0.000 0.985 274 D CA 1.144 55.211 54.000 0.111 0.000 0.826 274 D CB -0.695 40.212 40.800 0.180 0.000 0.978 274 D HN 0.090 nan 8.370 nan 0.000 0.456 275 L N -0.875 120.352 121.223 0.005 0.000 2.492 275 L HA 0.270 4.568 4.340 -0.070 0.000 0.223 275 L C 1.366 178.173 176.870 -0.105 0.000 1.132 275 L CA 0.426 55.173 54.840 -0.155 0.000 0.850 275 L CB -0.388 41.499 42.059 -0.287 0.000 0.966 275 L HN 0.378 nan 8.230 nan 0.000 0.454 276 G N 1.161 109.909 108.800 -0.087 0.000 2.225 276 G HA2 -0.271 3.647 3.960 -0.070 0.000 0.264 276 G HA3 -0.271 3.647 3.960 -0.070 0.000 0.264 276 G C 0.221 175.133 174.900 0.020 0.000 1.060 276 G CA -0.043 45.006 45.100 -0.085 0.000 0.833 276 G HN 0.330 nan 8.290 nan 0.000 0.498 277 L N 0.006 121.171 121.223 -0.097 0.000 3.100 277 L HA 0.229 4.528 4.340 -0.070 0.000 0.259 277 L C -0.582 176.157 176.870 -0.218 0.000 1.316 277 L CA -1.319 53.353 54.840 -0.280 0.000 0.992 277 L CB 0.630 42.511 42.059 -0.295 0.000 1.390 277 L HN 0.061 nan 8.230 nan 0.000 0.550 278 P HA -0.138 nan 4.420 nan 0.000 0.220 278 P C 1.581 178.874 177.300 -0.012 0.000 1.148 278 P CA 1.284 64.357 63.100 -0.045 0.000 0.803 278 P CB 0.294 31.990 31.700 -0.007 0.000 0.782 279 G N -0.854 107.912 108.800 -0.057 0.000 2.471 279 G HA2 -0.202 3.717 3.960 -0.070 0.000 0.219 279 G HA3 -0.202 3.717 3.960 -0.070 0.000 0.219 279 G C 1.060 176.116 174.900 0.261 0.000 1.125 279 G CA 0.162 45.300 45.100 0.064 0.000 0.775 279 G HN 0.126 nan 8.290 nan 0.000 0.548 280 F N 0.401 120.364 119.950 0.021 0.000 2.710 280 F HA 0.256 4.742 4.527 -0.068 0.000 0.298 280 F C 1.000 176.808 175.800 0.013 0.000 1.137 280 F CA -0.347 57.657 58.000 0.006 0.000 1.444 280 F CB -0.099 38.891 39.000 -0.016 0.000 1.111 280 F HN 0.009 nan 8.300 nan 0.000 0.580 281 R N -0.098 120.516 120.500 0.189 0.000 3.201 281 R HA -0.135 4.163 4.340 -0.070 0.000 0.254 281 R C -1.173 175.197 176.300 0.116 0.000 0.978 281 R CA 0.054 56.227 56.100 0.120 0.000 0.661 281 R CB -2.932 27.436 30.300 0.113 0.000 1.170 281 R HN 0.036 nan 8.270 nan 0.000 0.430 282 V N 0.301 120.277 119.914 0.103 0.000 2.311 282 V HA 0.709 4.787 4.120 -0.070 0.000 0.275 282 V C 1.222 177.329 176.094 0.023 0.000 1.022 282 V CA 0.026 62.396 62.300 0.118 0.000 0.830 282 V CB 1.791 33.727 31.823 0.188 0.000 1.012 282 V HN 0.529 nan 8.190 nan 0.000 0.452 283 G N 3.111 111.933 108.800 0.036 0.000 2.600 283 G HA2 0.900 4.819 3.960 -0.070 0.000 0.303 283 G HA3 0.900 4.819 3.960 -0.070 0.000 0.303 283 G C -1.046 173.871 174.900 0.028 0.000 1.253 283 G CA -0.396 44.700 45.100 -0.008 0.000 0.974 283 G HN 1.070 nan 8.290 nan 0.000 0.483 284 A N -0.216 122.631 122.820 0.045 0.000 2.547 284 A HA 0.721 4.999 4.320 -0.070 0.000 0.297 284 A C -1.183 176.473 177.584 0.119 0.000 1.056 284 A CA -0.515 51.571 52.037 0.081 0.000 0.688 284 A CB 1.186 20.254 19.000 0.114 0.000 1.282 284 A HN 0.640 nan 8.150 nan 0.000 0.400 285 I N 1.468 122.075 120.570 0.061 0.000 2.412 285 I HA 0.412 4.541 4.170 -0.070 0.000 0.296 285 I C -1.107 175.123 176.117 0.189 0.000 0.987 285 I CA -0.579 60.759 61.300 0.062 0.000 1.180 285 I CB 1.684 39.466 38.000 -0.362 0.000 1.340 285 I HN 0.741 nan 8.210 nan 0.000 0.455 286 Y N 5.518 125.964 120.300 0.243 0.000 2.361 286 Y HA 0.558 5.066 4.550 -0.069 0.000 0.337 286 Y C -0.475 175.637 175.900 0.354 0.000 0.965 286 Y CA -0.298 57.950 58.100 0.246 0.000 1.091 286 Y CB 1.824 40.416 38.460 0.221 0.000 1.182 286 Y HN 0.495 nan 8.280 nan 0.000 0.450 287 S N 3.920 119.475 115.700 -0.241 0.000 2.546 287 S HA 0.359 4.787 4.470 -0.070 0.000 0.274 287 S C -0.271 174.230 174.600 -0.165 0.000 1.121 287 S CA -0.814 57.410 58.200 0.040 0.000 0.887 287 S CB 0.940 64.333 63.200 0.321 0.000 1.094 287 S HN 0.841 nan 8.310 nan 0.000 0.474 288 N N 1.931 120.507 118.700 -0.205 0.000 2.463 288 N HA 0.016 4.714 4.740 -0.070 0.000 0.181 288 N C -0.359 175.162 175.510 0.018 0.000 1.078 288 N CA 0.357 53.234 53.050 -0.287 0.000 0.902 288 N CB -0.054 37.779 38.487 -1.089 0.000 0.970 288 N HN 0.629 nan 8.380 nan 0.000 0.451 289 D N 1.312 121.746 120.400 0.057 0.000 2.347 289 D HA 0.058 4.656 4.640 -0.070 0.000 0.235 289 D C 0.369 176.711 176.300 0.070 0.000 1.149 289 D CA -0.316 53.750 54.000 0.111 0.000 0.850 289 D CB 0.875 41.776 40.800 0.168 0.000 1.061 289 D HN -0.127 nan 8.370 nan 0.000 0.487 290 D N 3.481 123.921 120.400 0.067 0.000 2.158 290 D HA -0.176 4.423 4.640 -0.070 0.000 0.197 290 D C 1.817 178.082 176.300 -0.059 0.000 0.995 290 D CA 1.104 55.074 54.000 -0.049 0.000 0.846 290 D CB 0.157 40.961 40.800 0.006 0.000 0.941 290 D HN 0.496 nan 8.370 nan 0.000 0.456 291 M N 0.010 119.607 119.600 -0.005 0.000 2.200 291 M HA -0.055 4.384 4.480 -0.070 0.000 0.265 291 M C 2.333 178.611 176.300 -0.036 0.000 1.066 291 M CA 0.532 55.824 55.300 -0.014 0.000 1.127 291 M CB -0.789 31.822 32.600 0.018 0.000 1.379 291 M HN -0.077 nan 8.290 nan 0.000 0.420 292 V N -0.231 119.675 119.914 -0.012 0.000 2.358 292 V HA -0.182 3.897 4.120 -0.070 0.000 0.246 292 V C 2.625 178.650 176.094 -0.115 0.000 1.047 292 V CA 1.213 63.489 62.300 -0.040 0.000 1.035 292 V CB -0.714 31.133 31.823 0.040 0.000 0.658 292 V HN 0.187 nan 8.190 nan 0.000 0.452 293 V N 0.470 120.306 119.914 -0.130 0.000 2.287 293 V HA -0.292 3.787 4.120 -0.070 0.000 0.248 293 V C 2.717 178.687 176.094 -0.207 0.000 1.053 293 V CA 2.174 64.353 62.300 -0.201 0.000 1.027 293 V CB -1.177 30.468 31.823 -0.298 0.000 0.646 293 V HN 0.565 nan 8.190 nan 0.000 0.447 294 A N -0.128 122.588 122.820 -0.173 0.000 1.877 294 A HA -0.096 4.182 4.320 -0.070 0.000 0.216 294 A C 2.422 179.883 177.584 -0.206 0.000 1.186 294 A CA 2.126 54.056 52.037 -0.178 0.000 0.620 294 A CB -0.801 18.131 19.000 -0.114 0.000 0.822 294 A HN 0.572 nan 8.150 nan 0.000 0.443 295 A N -0.199 122.527 122.820 -0.157 0.000 1.898 295 A HA 0.193 4.471 4.320 -0.070 0.000 0.216 295 A C 2.506 179.982 177.584 -0.180 0.000 1.181 295 A CA 2.045 53.996 52.037 -0.143 0.000 0.620 295 A CB -1.017 17.925 19.000 -0.096 0.000 0.819 295 A HN 1.054 nan 8.150 nan 0.000 0.442 296 A N -1.094 121.599 122.820 -0.211 0.000 1.933 296 A HA -0.064 4.214 4.320 -0.070 0.000 0.218 296 A C 2.283 179.711 177.584 -0.260 0.000 1.175 296 A CA 2.234 54.127 52.037 -0.241 0.000 0.628 296 A CB -1.231 17.571 19.000 -0.329 0.000 0.814 296 A HN 0.422 nan 8.150 nan 0.000 0.444 297 T N 0.120 114.474 114.554 -0.333 0.000 2.684 297 T HA -0.157 4.151 4.350 -0.070 0.000 0.267 297 T C 1.932 176.242 174.700 -0.651 0.000 1.036 297 T CA 1.845 63.643 62.100 -0.504 0.000 1.148 297 T CB -0.215 68.264 68.868 -0.649 0.000 0.863 297 T HN 0.563 nan 8.240 nan 0.000 0.436 298 K N 0.605 120.667 120.400 -0.564 0.000 2.057 298 K HA 0.044 4.322 4.320 -0.070 0.000 0.207 298 K C 2.358 178.838 176.600 -0.199 0.000 1.049 298 K CA 1.229 57.294 56.287 -0.370 0.000 0.931 298 K CB -0.228 32.148 32.500 -0.207 0.000 0.714 298 K HN 0.358 nan 8.250 nan 0.000 0.440 299 M N 0.797 120.313 119.600 -0.141 0.000 2.296 299 M HA -0.127 4.312 4.480 -0.070 0.000 0.265 299 M C 2.270 178.574 176.300 0.007 0.000 1.064 299 M CA 1.437 56.742 55.300 0.008 0.000 1.109 299 M CB -0.388 32.217 32.600 0.008 0.000 1.396 299 M HN 0.158 nan 8.290 nan 0.000 0.430 300 S N 0.272 115.920 115.700 -0.086 0.000 2.469 300 S HA -0.118 4.311 4.470 -0.070 0.000 0.238 300 S C 1.857 176.423 174.600 -0.058 0.000 0.998 300 S CA 1.278 59.450 58.200 -0.045 0.000 0.957 300 S CB -0.808 62.352 63.200 -0.066 0.000 0.764 300 S HN 0.588 nan 8.310 nan 0.000 0.514 301 S N 1.257 116.855 115.700 -0.169 0.000 2.420 301 S HA -0.084 4.345 4.470 -0.070 0.000 0.237 301 S C 1.245 175.644 174.600 -0.334 0.000 1.023 301 S CA 0.930 58.957 58.200 -0.288 0.000 0.991 301 S CB -1.067 61.851 63.200 -0.469 0.000 0.792 301 S HN 0.565 nan 8.310 nan 0.000 0.488 302 F N 2.127 122.061 119.950 -0.026 0.000 2.780 302 F HA 0.412 4.898 4.527 -0.070 0.000 0.299 302 F C 1.629 177.425 175.800 -0.007 0.000 1.146 302 F CA -0.042 57.940 58.000 -0.030 0.000 1.428 302 F CB -0.073 38.893 39.000 -0.057 0.000 1.115 302 F HN 0.432 nan 8.300 nan 0.000 0.583 303 G N 0.643 109.518 108.800 0.126 0.000 4.485 303 G HA2 0.388 4.306 3.960 -0.070 0.000 0.238 303 G HA3 0.388 4.306 3.960 -0.070 0.000 0.238 303 G C -0.522 174.421 174.900 0.071 0.000 1.216 303 G CA -0.445 44.717 45.100 0.102 0.000 0.611 303 G HN 0.020 nan 8.290 nan 0.000 0.422 304 L N 0.393 121.647 121.223 0.052 0.000 2.453 304 L HA 0.412 4.710 4.340 -0.070 0.000 0.261 304 L C 0.636 177.553 176.870 0.079 0.000 1.179 304 L CA -0.850 54.026 54.840 0.060 0.000 0.813 304 L CB 1.391 43.472 42.059 0.038 0.000 1.110 304 L HN -0.028 nan 8.230 nan 0.000 0.466 305 V N 1.201 121.179 119.914 0.107 0.000 2.583 305 V HA 0.037 4.115 4.120 -0.070 0.000 0.287 305 V C 0.628 176.770 176.094 0.080 0.000 1.051 305 V CA -0.280 62.084 62.300 0.106 0.000 1.010 305 V CB 1.360 33.279 31.823 0.160 0.000 0.988 305 V HN 0.840 nan 8.190 nan 0.000 0.478 306 S N 3.463 119.188 115.700 0.042 0.000 2.563 306 S HA -0.029 4.399 4.470 -0.070 0.000 0.294 306 S C 1.616 176.223 174.600 0.012 0.000 1.279 306 S CA 0.110 58.324 58.200 0.022 0.000 1.069 306 S CB 0.588 63.783 63.200 -0.009 0.000 0.828 306 S HN 1.127 nan 8.310 nan 0.000 0.497 307 S N 3.982 119.715 115.700 0.056 0.000 2.423 307 S HA -0.192 4.236 4.470 -0.070 0.000 0.231 307 S C 1.777 176.375 174.600 -0.004 0.000 1.014 307 S CA 1.160 59.396 58.200 0.060 0.000 0.965 307 S CB -0.529 62.756 63.200 0.141 0.000 0.785 307 S HN 0.891 nan 8.310 nan 0.000 0.495 308 Q N 1.191 121.001 119.800 0.017 0.000 2.061 308 Q HA -0.143 4.155 4.340 -0.070 0.000 0.204 308 Q C 1.846 177.744 176.000 -0.169 0.000 0.984 308 Q CA 2.042 57.843 55.803 -0.004 0.000 0.846 308 Q CB -0.541 28.237 28.738 0.066 0.000 0.902 308 Q HN 0.636 nan 8.270 nan 0.000 0.421 309 T N 0.901 115.322 114.554 -0.222 0.000 2.812 309 T HA -0.114 4.194 4.350 -0.070 0.000 0.264 309 T C 1.722 176.144 174.700 -0.464 0.000 1.042 309 T CA 1.271 63.156 62.100 -0.359 0.000 1.140 309 T CB -0.111 68.567 68.868 -0.316 0.000 0.870 309 T HN 0.390 nan 8.240 nan 0.000 0.445 310 Q N 0.025 119.554 119.800 -0.452 0.000 2.096 310 Q HA -0.209 4.089 4.340 -0.070 0.000 0.204 310 Q C 2.217 177.833 176.000 -0.640 0.000 0.982 310 Q CA 1.821 57.129 55.803 -0.825 0.000 0.850 310 Q CB -0.281 28.259 28.738 -0.330 0.000 0.901 310 Q HN 0.618 nan 8.270 nan 0.000 0.422 311 H N 0.685 119.525 119.070 -0.384 0.000 2.321 311 H HA -0.138 4.376 4.556 -0.069 0.000 0.300 311 H C 1.885 177.063 175.328 -0.251 0.000 1.087 311 H CA 1.527 57.418 56.048 -0.261 0.000 1.319 311 H CB -0.232 29.422 29.762 -0.180 0.000 1.379 311 H HN 0.173 nan 8.280 nan 0.000 0.501 312 L N 0.194 121.202 121.223 -0.359 0.000 2.012 312 L HA -0.134 4.164 4.340 -0.070 0.000 0.210 312 L C 2.066 178.729 176.870 -0.345 0.000 1.073 312 L CA 1.732 56.373 54.840 -0.333 0.000 0.748 312 L CB -0.678 41.216 42.059 -0.276 0.000 0.891 312 L HN 0.416 nan 8.230 nan 0.000 0.431 313 L N -1.413 119.557 121.223 -0.421 0.000 2.291 313 L HA -0.093 4.205 4.340 -0.070 0.000 0.214 313 L C 2.622 179.369 176.870 -0.205 0.000 1.120 313 L CA 0.987 55.624 54.840 -0.339 0.000 0.799 313 L CB -0.658 41.222 42.059 -0.299 0.000 0.925 313 L HN 0.351 nan 8.230 nan 0.000 0.446 314 S N 0.270 115.829 115.700 -0.234 0.000 2.356 314 S HA -0.205 4.224 4.470 -0.070 0.000 0.223 314 S C 2.188 176.729 174.600 -0.100 0.000 1.032 314 S CA 1.414 59.623 58.200 0.014 0.000 1.005 314 S CB -0.029 63.170 63.200 -0.001 0.000 0.867 314 S HN 0.452 nan 8.310 nan 0.000 0.449 315 A N 1.410 124.105 122.820 -0.209 0.000 1.877 315 A HA -0.044 4.234 4.320 -0.070 0.000 0.216 315 A C 2.295 179.779 177.584 -0.166 0.000 1.186 315 A CA 1.741 53.724 52.037 -0.090 0.000 0.620 315 A CB -0.701 18.290 19.000 -0.015 0.000 0.822 315 A HN 0.624 nan 8.150 nan 0.000 0.443 316 M N -0.726 118.564 119.600 -0.516 0.000 2.067 316 M HA -0.085 4.353 4.480 -0.070 0.000 0.260 316 M C 1.983 177.897 176.300 -0.643 0.000 1.069 316 M CA 1.459 56.119 55.300 -1.066 0.000 1.117 316 M CB -0.434 31.590 32.600 -0.960 0.000 1.334 316 M HN 0.340 nan 8.290 nan 0.000 0.407 317 L N -0.991 119.982 121.223 -0.417 0.000 2.478 317 L HA -0.067 4.231 4.340 -0.070 0.000 0.223 317 L C 2.160 178.923 176.870 -0.177 0.000 1.140 317 L CA 0.368 54.989 54.840 -0.366 0.000 0.842 317 L CB -0.368 41.495 42.059 -0.326 0.000 0.953 317 L HN 0.220 nan 8.230 nan 0.000 0.452 318 S N -1.286 114.349 115.700 -0.108 0.000 2.489 318 S HA -0.070 4.359 4.470 -0.070 0.000 0.228 318 S C 0.730 175.337 174.600 0.011 0.000 0.995 318 S CA 0.257 58.446 58.200 -0.018 0.000 0.934 318 S CB -0.217 62.993 63.200 0.016 0.000 0.771 318 S HN 0.317 nan 8.310 nan 0.000 0.522 319 D N 1.944 122.336 120.400 -0.013 0.000 2.374 319 D HA 0.102 4.700 4.640 -0.070 0.000 0.240 319 D C 0.814 177.136 176.300 0.036 0.000 1.229 319 D CA -0.053 53.989 54.000 0.070 0.000 0.895 319 D CB 0.515 41.431 40.800 0.194 0.000 1.046 319 D HN -0.052 nan 8.370 nan 0.000 0.498 320 K N 3.204 123.641 120.400 0.063 0.000 2.283 320 K HA -0.136 4.143 4.320 -0.070 0.000 0.202 320 K C 1.620 178.267 176.600 0.078 0.000 1.048 320 K CA 0.444 56.771 56.287 0.067 0.000 0.948 320 K CB 0.248 32.788 32.500 0.068 0.000 0.742 320 K HN 0.425 nan 8.250 nan 0.000 0.458 321 K N 1.087 121.542 120.400 0.091 0.000 2.057 321 K HA -0.114 4.165 4.320 -0.070 0.000 0.206 321 K C 2.162 178.827 176.600 0.108 0.000 1.050 321 K CA 0.654 57.002 56.287 0.100 0.000 0.935 321 K CB -0.067 32.502 32.500 0.114 0.000 0.715 321 K HN -0.031 nan 8.250 nan 0.000 0.439 322 L N 1.366 122.653 121.223 0.107 0.000 2.017 322 L HA -0.169 4.129 4.340 -0.070 0.000 0.208 322 L C 2.346 179.255 176.870 0.065 0.000 1.073 322 L CA 2.572 57.453 54.840 0.069 0.000 0.745 322 L CB -0.994 40.997 42.059 -0.113 0.000 0.894 322 L HN 0.432 nan 8.230 nan 0.000 0.432 323 T N -2.749 111.826 114.554 0.034 0.000 2.746 323 T HA -0.266 4.043 4.350 -0.070 0.000 0.267 323 T C 1.987 176.815 174.700 0.213 0.000 1.039 323 T CA 1.605 63.787 62.100 0.137 0.000 1.142 323 T CB -0.536 68.442 68.868 0.182 0.000 0.866 323 T HN 0.427 nan 8.240 nan 0.000 0.444 324 K N 1.134 121.616 120.400 0.138 0.000 2.026 324 K HA -0.131 4.148 4.320 -0.070 0.000 0.208 324 K C 2.201 178.850 176.600 0.082 0.000 1.048 324 K CA 1.545 57.892 56.287 0.100 0.000 0.929 324 K CB -0.213 32.333 32.500 0.076 0.000 0.713 324 K HN 0.235 nan 8.250 nan 0.000 0.439 325 N N -0.007 118.748 118.700 0.092 0.000 2.188 325 N HA -0.168 4.530 4.740 -0.070 0.000 0.184 325 N C 1.603 177.142 175.510 0.049 0.000 1.018 325 N CA 1.001 54.090 53.050 0.065 0.000 0.858 325 N CB -0.442 38.092 38.487 0.078 0.000 0.989 325 N HN 0.291 nan 8.380 nan 0.000 0.426 326 Y N 1.628 121.937 120.300 0.016 0.000 2.145 326 Y HA -0.089 4.419 4.550 -0.069 0.000 0.286 326 Y C 2.206 178.093 175.900 -0.021 0.000 1.145 326 Y CA 1.434 59.539 58.100 0.008 0.000 1.148 326 Y CB -0.285 38.182 38.460 0.013 0.000 0.981 326 Y HN -0.054 nan 8.280 nan 0.000 0.507 327 I N -0.079 120.574 120.570 0.139 0.000 2.226 327 I HA -0.354 3.774 4.170 -0.070 0.000 0.245 327 I C 2.653 178.544 176.117 -0.376 0.000 1.100 327 I CA 1.224 62.454 61.300 -0.116 0.000 1.374 327 I CB -0.745 37.180 38.000 -0.124 0.000 1.057 327 I HN 0.341 nan 8.210 nan 0.000 0.413 328 A N 0.280 122.985 122.820 -0.192 0.000 1.877 328 A HA -0.194 4.085 4.320 -0.070 0.000 0.216 328 A C 2.277 179.800 177.584 -0.101 0.000 1.186 328 A CA 1.530 53.493 52.037 -0.123 0.000 0.620 328 A CB -0.414 18.564 19.000 -0.036 0.000 0.822 328 A HN 0.325 nan 8.150 nan 0.000 0.443 329 E N -0.182 119.930 120.200 -0.147 0.000 2.107 329 E HA -0.152 4.156 4.350 -0.070 0.000 0.191 329 E C 1.854 178.339 176.600 -0.192 0.000 0.982 329 E CA 1.099 57.406 56.400 -0.155 0.000 0.809 329 E CB -0.433 29.155 29.700 -0.185 0.000 0.756 329 E HN 0.601 nan 8.360 nan 0.000 0.459 330 N N 0.602 119.114 118.700 -0.314 0.000 2.084 330 N HA -0.149 4.549 4.740 -0.070 0.000 0.190 330 N C 1.673 177.197 175.510 0.024 0.000 1.030 330 N CA 1.352 54.261 53.050 -0.236 0.000 0.849 330 N CB -0.254 38.055 38.487 -0.296 0.000 1.012 330 N HN 0.376 nan 8.380 nan 0.000 0.423 331 H N -0.182 118.875 119.070 -0.023 0.000 2.319 331 H HA -0.125 4.390 4.556 -0.068 0.000 0.299 331 H C 2.036 177.359 175.328 -0.008 0.000 1.092 331 H CA 1.325 57.408 56.048 0.059 0.000 1.302 331 H CB 0.070 29.880 29.762 0.080 0.000 1.373 331 H HN 0.238 nan 8.280 nan 0.000 0.497 332 K N 1.282 121.736 120.400 0.090 0.000 2.009 332 K HA -0.176 4.102 4.320 -0.070 0.000 0.210 332 K C 2.255 178.810 176.600 -0.074 0.000 1.049 332 K CA 1.475 57.763 56.287 0.001 0.000 0.929 332 K CB 0.047 32.539 32.500 -0.014 0.000 0.714 332 K HN 0.235 nan 8.250 nan 0.000 0.440 333 R N 0.320 120.769 120.500 -0.085 0.000 2.090 333 R HA -0.024 4.274 4.340 -0.070 0.000 0.228 333 R C 2.516 178.716 176.300 -0.167 0.000 1.110 333 R CA 1.095 57.127 56.100 -0.112 0.000 0.973 333 R CB -0.310 29.932 30.300 -0.097 0.000 0.869 333 R HN 0.212 nan 8.270 nan 0.000 0.440 334 L N 1.030 122.150 121.223 -0.171 0.000 2.046 334 L HA -0.205 4.094 4.340 -0.070 0.000 0.208 334 L C 2.688 179.061 176.870 -0.827 0.000 1.077 334 L CA 1.460 56.122 54.840 -0.297 0.000 0.747 334 L CB -0.401 41.578 42.059 -0.134 0.000 0.896 334 L HN 0.167 nan 8.230 nan 0.000 0.432 335 K N -0.366 119.561 120.400 -0.789 0.000 2.057 335 K HA -0.246 4.032 4.320 -0.070 0.000 0.207 335 K C 2.284 178.582 176.600 -0.504 0.000 1.049 335 K CA 1.317 57.127 56.287 -0.795 0.000 0.931 335 K CB -0.077 32.269 32.500 -0.257 0.000 0.714 335 K HN 0.199 nan 8.250 nan 0.000 0.440 336 Q N 0.639 120.236 119.800 -0.338 0.000 2.084 336 Q HA -0.165 4.133 4.340 -0.070 0.000 0.202 336 Q C 1.984 177.801 176.000 -0.305 0.000 0.978 336 Q CA 1.366 57.022 55.803 -0.245 0.000 0.844 336 Q CB 0.076 28.720 28.738 -0.157 0.000 0.898 336 Q HN 0.243 nan 8.270 nan 0.000 0.426 337 R N 0.267 120.532 120.500 -0.393 0.000 2.073 337 R HA -0.082 4.216 4.340 -0.070 0.000 0.229 337 R C 2.171 177.998 176.300 -0.790 0.000 1.120 337 R CA 1.062 56.901 56.100 -0.436 0.000 0.967 337 R CB -0.621 29.523 30.300 -0.261 0.000 0.862 337 R HN 0.455 nan 8.270 nan 0.000 0.436 338 Q N 1.262 120.319 119.800 -1.239 0.000 2.084 338 Q HA -0.153 4.145 4.340 -0.070 0.000 0.202 338 Q C 1.659 177.362 176.000 -0.496 0.000 0.978 338 Q CA 1.556 56.632 55.803 -1.212 0.000 0.844 338 Q CB 0.096 28.265 28.738 -0.947 0.000 0.898 338 Q HN 0.257 nan 8.270 nan 0.000 0.426 339 K N 0.213 120.392 120.400 -0.368 0.000 2.097 339 K HA -0.178 4.101 4.320 -0.070 0.000 0.206 339 K C 2.152 178.659 176.600 -0.155 0.000 1.049 339 K CA 1.345 57.519 56.287 -0.188 0.000 0.933 339 K CB -0.057 32.356 32.500 -0.146 0.000 0.717 339 K HN -0.064 nan 8.250 nan 0.000 0.442 340 K N 1.366 121.653 120.400 -0.189 0.000 2.057 340 K HA -0.117 4.161 4.320 -0.070 0.000 0.206 340 K C 1.887 178.428 176.600 -0.098 0.000 1.050 340 K CA 0.871 57.083 56.287 -0.125 0.000 0.935 340 K CB -0.353 32.075 32.500 -0.120 0.000 0.715 340 K HN 0.006 nan 8.250 nan 0.000 0.439 341 L N -0.014 121.131 121.223 -0.129 0.000 2.027 341 L HA -0.087 4.211 4.340 -0.070 0.000 0.206 341 L C 1.924 178.783 176.870 -0.019 0.000 1.074 341 L CA 1.503 56.315 54.840 -0.046 0.000 0.745 341 L CB -0.612 41.453 42.059 0.010 0.000 0.898 341 L HN 0.023 nan 8.230 nan 0.000 0.433 342 V N -0.083 119.811 119.914 -0.035 0.000 2.332 342 V HA -0.288 3.790 4.120 -0.070 0.000 0.248 342 V C 2.811 178.903 176.094 -0.002 0.000 1.055 342 V CA 1.870 64.173 62.300 0.005 0.000 1.038 342 V CB -1.024 30.805 31.823 0.010 0.000 0.651 342 V HN 0.768 nan 8.190 nan 0.000 0.450 343 S N 0.750 116.436 115.700 -0.023 0.000 2.383 343 S HA -0.089 4.339 4.470 -0.070 0.000 0.227 343 S C 2.112 176.703 174.600 -0.014 0.000 1.026 343 S CA 1.403 59.592 58.200 -0.019 0.000 0.981 343 S CB -0.902 62.281 63.200 -0.029 0.000 0.818 343 S HN 0.531 nan 8.310 nan 0.000 0.472 344 G N 1.946 110.735 108.800 -0.018 0.000 2.418 344 G HA2 -0.025 3.893 3.960 -0.070 0.000 0.217 344 G HA3 -0.025 3.893 3.960 -0.070 0.000 0.217 344 G C 1.483 176.380 174.900 -0.005 0.000 1.158 344 G CA 0.895 45.987 45.100 -0.013 0.000 0.771 344 G HN 0.506 nan 8.290 nan 0.000 0.545 345 L N -0.222 121.001 121.223 0.001 0.000 2.083 345 L HA -0.112 4.187 4.340 -0.070 0.000 0.209 345 L C 3.106 179.980 176.870 0.007 0.000 1.083 345 L CA 1.078 55.921 54.840 0.005 0.000 0.752 345 L CB -0.443 41.626 42.059 0.018 0.000 0.899 345 L HN 0.260 nan 8.230 nan 0.000 0.433 346 Q N 0.118 119.921 119.800 0.006 0.000 2.181 346 Q HA -0.231 4.067 4.340 -0.070 0.000 0.205 346 Q C 2.051 178.049 176.000 -0.003 0.000 0.980 346 Q CA 1.429 57.233 55.803 0.002 0.000 0.862 346 Q CB -0.016 28.723 28.738 0.002 0.000 0.905 346 Q HN 0.466 nan 8.270 nan 0.000 0.429 347 K N -0.377 120.021 120.400 -0.002 0.000 2.365 347 K HA 0.019 4.298 4.320 -0.070 0.000 0.199 347 K C 1.385 177.986 176.600 0.003 0.000 1.045 347 K CA 0.637 56.923 56.287 -0.002 0.000 0.962 347 K CB 0.284 32.782 32.500 -0.002 0.000 0.759 347 K HN -0.075 nan 8.250 nan 0.000 0.469 348 S N -0.102 115.602 115.700 0.006 0.000 2.597 348 S HA 0.132 4.560 4.470 -0.070 0.000 0.224 348 S C 0.824 175.434 174.600 0.018 0.000 0.955 348 S CA 0.369 58.578 58.200 0.014 0.000 0.933 348 S CB 0.835 64.045 63.200 0.016 0.000 0.788 348 S HN 0.563 nan 8.310 nan 0.000 0.488 349 G N 1.859 110.662 108.800 0.004 0.000 2.160 349 G HA2 -0.247 3.671 3.960 -0.070 0.000 0.251 349 G HA3 -0.247 3.671 3.960 -0.070 0.000 0.251 349 G C -0.070 174.834 174.900 0.006 0.000 1.008 349 G CA -0.054 45.035 45.100 -0.017 0.000 0.724 349 G HN 0.529 nan 8.290 nan 0.000 0.514 350 I N 1.229 121.821 120.570 0.037 0.000 2.378 350 I HA 0.432 4.561 4.170 -0.070 0.000 0.291 350 I C 0.425 176.563 176.117 0.035 0.000 0.992 350 I CA -0.602 60.741 61.300 0.071 0.000 1.154 350 I CB 1.873 39.886 38.000 0.021 0.000 1.315 350 I HN 0.075 nan 8.210 nan 0.000 0.448 351 S N 4.034 119.755 115.700 0.035 0.000 2.687 351 S HA 0.562 4.990 4.470 -0.070 0.000 0.283 351 S C -0.554 174.101 174.600 0.091 0.000 1.170 351 S CA -0.563 57.668 58.200 0.052 0.000 1.008 351 S CB 1.555 64.783 63.200 0.047 0.000 1.026 351 S HN 0.601 nan 8.310 nan 0.000 0.541 352 C N 1.656 121.050 119.300 0.157 0.000 2.562 352 C HA 0.561 4.979 4.460 -0.070 0.000 0.332 352 C C 0.054 175.257 174.990 0.354 0.000 1.201 352 C CA -0.915 58.259 59.018 0.260 0.000 1.803 352 C CB 0.768 28.650 27.740 0.236 0.000 2.328 352 C HN 0.848 nan 8.230 nan 0.000 0.500 353 L N 3.165 124.701 121.223 0.522 0.000 2.559 353 L HA 0.134 4.433 4.340 -0.070 0.000 0.274 353 L C 0.448 177.499 176.870 0.302 0.000 1.205 353 L CA 0.653 55.767 54.840 0.457 0.000 0.907 353 L CB -0.167 42.196 42.059 0.506 0.000 1.153 353 L HN 0.720 nan 8.230 nan 0.000 0.490 354 N N 3.671 122.507 118.700 0.226 0.000 2.423 354 N HA 0.285 4.983 4.740 -0.070 0.000 0.275 354 N C -0.164 175.427 175.510 0.136 0.000 1.283 354 N CA 0.816 53.963 53.050 0.161 0.000 0.932 354 N CB 0.378 38.937 38.487 0.120 0.000 1.185 354 N HN 0.811 nan 8.380 nan 0.000 0.483 355 G N 1.923 110.805 108.800 0.138 0.000 2.788 355 G HA2 0.357 4.275 3.960 -0.070 0.000 0.293 355 G HA3 0.357 4.275 3.960 -0.070 0.000 0.293 355 G C -0.005 174.896 174.900 0.001 0.000 1.305 355 G CA -0.664 44.488 45.100 0.086 0.000 1.005 355 G HN 0.701 nan 8.290 nan 0.000 0.496 356 N N -1.791 116.790 118.700 -0.199 0.000 2.073 356 N HA 0.395 5.093 4.740 -0.070 0.000 0.227 356 N C -0.229 174.533 175.510 -1.245 0.000 1.367 356 N CA 0.460 53.156 53.050 -0.590 0.000 0.775 356 N CB 0.744 39.034 38.487 -0.327 0.000 1.234 356 N HN 0.916 nan 8.380 nan 0.000 0.512 357 A N -0.584 121.755 122.820 -0.801 0.000 2.581 357 A HA 0.886 5.164 4.320 -0.070 0.000 0.290 357 A C 0.381 177.821 177.584 -0.240 0.000 1.119 357 A CA -0.097 51.589 52.037 -0.585 0.000 0.670 357 A CB 0.825 19.626 19.000 -0.332 0.000 1.280 357 A HN 1.086 nan 8.150 nan 0.000 0.425 358 G N -1.574 107.094 108.800 -0.221 0.000 2.660 358 G HA2 0.076 3.995 3.960 -0.070 0.000 0.215 358 G HA3 0.076 3.995 3.960 -0.070 0.000 0.215 358 G C -0.088 174.416 174.900 -0.659 0.000 1.345 358 G CA -0.057 44.628 45.100 -0.692 0.000 0.877 358 G HN 1.494 nan 8.290 nan 0.000 0.549 359 L N 0.254 120.566 121.223 -1.519 0.000 3.014 359 L HA 0.511 4.809 4.340 -0.070 0.000 0.263 359 L C -0.026 175.893 176.870 -1.585 0.000 1.207 359 L CA -0.077 54.049 54.840 -1.190 0.000 1.017 359 L CB -0.338 41.427 42.059 -0.491 0.000 1.360 359 L HN 0.539 nan 8.230 nan 0.000 0.560 360 F N -3.279 116.237 119.950 -0.723 0.000 2.713 360 F HA 0.605 5.088 4.527 -0.074 0.000 0.311 360 F C -0.612 175.304 175.800 0.194 0.000 1.141 360 F CA -1.763 56.056 58.000 -0.302 0.000 0.939 360 F CB 0.356 39.267 39.000 -0.147 0.000 1.325 360 F HN -0.370 nan 8.300 nan 0.000 0.453 361 C N 0.970 120.604 119.300 0.556 0.000 2.454 361 C HA 0.452 4.870 4.460 -0.070 0.000 0.336 361 C C -0.881 174.413 174.990 0.507 0.000 1.189 361 C CA -0.542 58.780 59.018 0.506 0.000 1.877 361 C CB 1.870 29.854 27.740 0.406 0.000 2.348 361 C HN 0.922 nan 8.230 nan 0.000 0.508 362 W N 2.874 124.319 121.300 0.241 0.000 2.291 362 W HA 0.617 5.240 4.660 -0.062 0.000 0.312 362 W C -1.522 175.231 176.519 0.390 0.000 1.061 362 W CA -0.338 57.134 57.345 0.211 0.000 1.296 362 W CB 1.149 30.629 29.460 0.032 0.000 1.223 362 W HN 0.431 nan 8.180 nan 0.000 0.421 363 V N 5.823 125.805 119.914 0.113 0.000 2.435 363 V HA 0.059 4.137 4.120 -0.070 0.000 0.290 363 V C -0.083 175.929 176.094 -0.135 0.000 1.030 363 V CA -0.459 61.890 62.300 0.083 0.000 0.881 363 V CB 1.671 33.527 31.823 0.053 0.000 0.983 363 V HN 0.394 nan 8.190 nan 0.000 0.445 364 D N 5.012 125.234 120.400 -0.297 0.000 2.411 364 D HA 0.337 4.936 4.640 -0.070 0.000 0.225 364 D C 0.256 176.283 176.300 -0.454 0.000 1.156 364 D CA -0.107 53.379 54.000 -0.857 0.000 0.874 364 D CB 0.939 41.283 40.800 -0.759 0.000 1.034 364 D HN 0.473 nan 8.370 nan 0.000 0.502 365 M N 3.142 122.482 119.600 -0.434 0.000 2.685 365 M HA 0.190 4.629 4.480 -0.070 0.000 0.355 365 M C 1.492 177.572 176.300 -0.367 0.000 1.197 365 M CA -0.313 54.763 55.300 -0.373 0.000 0.947 365 M CB 0.626 33.056 32.600 -0.284 0.000 1.346 365 M HN 0.175 nan 8.290 nan 0.000 0.516 366 R N 0.487 120.761 120.500 -0.375 0.000 2.117 366 R HA -0.168 4.130 4.340 -0.070 0.000 0.243 366 R C 2.096 178.305 176.300 -0.153 0.000 1.143 366 R CA 1.675 57.626 56.100 -0.248 0.000 0.968 366 R CB -0.562 29.594 30.300 -0.241 0.000 0.863 366 R HN 0.613 nan 8.270 nan 0.000 0.444 367 H N -0.022 118.952 119.070 -0.160 0.000 2.559 367 H HA 0.012 4.556 4.556 -0.021 0.000 0.273 367 H C 1.360 176.622 175.328 -0.110 0.000 1.000 367 H CA 0.693 56.672 56.048 -0.114 0.000 1.195 367 H CB -0.021 29.669 29.762 -0.119 0.000 1.368 367 H HN 0.245 nan 8.280 nan 0.000 0.592 368 L N 1.002 121.922 121.223 -0.504 0.000 2.640 368 L HA 0.251 4.550 4.340 -0.070 0.000 0.230 368 L C 0.563 177.433 176.870 0.001 0.000 1.123 368 L CA -0.132 54.470 54.840 -0.397 0.000 0.900 368 L CB 0.280 41.941 42.059 -0.662 0.000 1.146 368 L HN 0.065 nan 8.230 nan 0.000 0.484 369 L N 0.243 121.458 121.223 -0.012 0.000 2.417 369 L HA 0.145 4.443 4.340 -0.070 0.000 0.268 369 L C 1.714 178.630 176.870 0.077 0.000 1.158 369 L CA 0.074 54.944 54.840 0.050 0.000 0.819 369 L CB 0.941 43.001 42.059 0.002 0.000 1.112 369 L HN 0.151 nan 8.230 nan 0.000 0.458 370 R N 1.316 121.863 120.500 0.079 0.000 2.115 370 R HA -0.076 4.222 4.340 -0.070 0.000 0.230 370 R C 0.376 176.698 176.300 0.037 0.000 1.111 370 R CA 1.259 57.395 56.100 0.060 0.000 0.976 370 R CB 0.289 30.620 30.300 0.050 0.000 0.870 370 R HN 0.845 nan 8.270 nan 0.000 0.445 371 S N -1.488 114.225 115.700 0.023 0.000 2.615 371 S HA 0.108 4.537 4.470 -0.070 0.000 0.269 371 S C -1.080 173.504 174.600 -0.027 0.000 1.161 371 S CA -1.060 57.142 58.200 0.003 0.000 0.817 371 S CB 0.999 64.202 63.200 0.005 0.000 1.131 371 S HN 0.146 nan 8.310 nan 0.000 0.467 372 N N 1.882 120.556 118.700 -0.043 0.000 3.254 372 N HA 0.306 5.004 4.740 -0.070 0.000 0.308 372 N C -0.351 175.072 175.510 -0.144 0.000 1.281 372 N CA 0.391 53.387 53.050 -0.090 0.000 1.212 372 N CB -0.671 37.774 38.487 -0.069 0.000 1.478 372 N HN 0.838 nan 8.380 nan 0.000 0.548 373 T N -3.080 111.381 114.554 -0.155 0.000 2.896 373 T HA 0.365 4.674 4.350 -0.070 0.000 0.297 373 T C 0.761 175.341 174.700 -0.201 0.000 1.108 373 T CA -0.687 61.312 62.100 -0.169 0.000 1.004 373 T CB 0.306 69.158 68.868 -0.028 0.000 1.159 373 T HN -0.041 nan 8.240 nan 0.000 0.499 374 F N 0.516 120.483 119.950 0.029 0.000 2.407 374 F HA 0.160 4.646 4.527 -0.068 0.000 0.299 374 F C 2.287 178.114 175.800 0.045 0.000 1.097 374 F CA 0.540 58.555 58.000 0.026 0.000 1.422 374 F CB -0.596 38.416 39.000 0.021 0.000 1.067 374 F HN 0.601 nan 8.300 nan 0.000 0.539 375 E N 0.495 120.809 120.200 0.190 0.000 2.077 375 E HA -0.174 4.134 4.350 -0.070 0.000 0.193 375 E C 2.402 179.079 176.600 0.127 0.000 0.989 375 E CA 1.341 57.825 56.400 0.139 0.000 0.800 375 E CB -0.602 29.158 29.700 0.098 0.000 0.746 375 E HN 0.288 nan 8.360 nan 0.000 0.452 376 A N 0.818 123.694 122.820 0.092 0.000 1.930 376 A HA -0.252 4.026 4.320 -0.070 0.000 0.217 376 A C 2.162 179.829 177.584 0.138 0.000 1.175 376 A CA 1.718 53.809 52.037 0.090 0.000 0.627 376 A CB -0.524 18.503 19.000 0.046 0.000 0.815 376 A HN 0.323 nan 8.150 nan 0.000 0.443 377 E N -0.787 119.493 120.200 0.132 0.000 2.085 377 E HA -0.215 4.094 4.350 -0.070 0.000 0.194 377 E C 1.898 178.685 176.600 0.311 0.000 0.994 377 E CA 1.556 58.068 56.400 0.187 0.000 0.801 377 E CB -0.169 29.586 29.700 0.093 0.000 0.743 377 E HN 0.464 nan 8.360 nan 0.000 0.453 378 M N 0.671 120.443 119.600 0.286 0.000 2.229 378 M HA -0.106 4.332 4.480 -0.070 0.000 0.264 378 M C 2.173 178.686 176.300 0.356 0.000 1.063 378 M CA 1.313 56.841 55.300 0.380 0.000 1.114 378 M CB -0.956 31.818 32.600 0.290 0.000 1.387 378 M HN 0.250 nan 8.290 nan 0.000 0.420 379 E N 0.619 120.963 120.200 0.241 0.000 2.051 379 E HA -0.236 4.072 4.350 -0.070 0.000 0.192 379 E C 2.055 178.770 176.600 0.192 0.000 0.991 379 E CA 1.210 57.717 56.400 0.178 0.000 0.799 379 E CB -0.070 29.705 29.700 0.124 0.000 0.748 379 E HN 0.290 nan 8.360 nan 0.000 0.449 380 L N 0.344 121.711 121.223 0.240 0.000 2.017 380 L HA -0.125 4.173 4.340 -0.070 0.000 0.208 380 L C 2.096 179.092 176.870 0.210 0.000 1.073 380 L CA 2.068 57.041 54.840 0.221 0.000 0.745 380 L CB -0.969 41.236 42.059 0.244 0.000 0.894 380 L HN 0.408 nan 8.230 nan 0.000 0.432 381 W N 1.088 122.502 121.300 0.191 0.000 2.335 381 W HA -0.251 4.365 4.660 -0.074 0.000 0.311 381 W C 2.436 178.995 176.519 0.066 0.000 1.213 381 W CA 2.405 59.858 57.345 0.181 0.000 1.274 381 W CB -0.256 29.414 29.460 0.350 0.000 1.148 381 W HN 0.094 nan 8.180 nan 0.000 0.498 382 K N -0.062 120.337 120.400 -0.001 0.000 2.097 382 K HA -0.158 4.121 4.320 -0.070 0.000 0.205 382 K C 2.048 178.643 176.600 -0.009 0.000 1.050 382 K CA 1.634 57.852 56.287 -0.116 0.000 0.938 382 K CB -0.291 32.275 32.500 0.109 0.000 0.718 382 K HN 0.132 nan 8.250 nan 0.000 0.442 383 K N 0.747 121.131 120.400 -0.027 0.000 2.097 383 K HA -0.085 4.194 4.320 -0.070 0.000 0.206 383 K C 2.043 178.450 176.600 -0.321 0.000 1.049 383 K CA 1.155 57.388 56.287 -0.092 0.000 0.933 383 K CB -0.096 32.381 32.500 -0.037 0.000 0.717 383 K HN 0.116 nan 8.250 nan 0.000 0.442 384 I N 0.500 120.818 120.570 -0.419 0.000 2.252 384 I HA -0.252 3.876 4.170 -0.070 0.000 0.245 384 I C 2.167 178.049 176.117 -0.391 0.000 1.102 384 I CA 0.894 61.878 61.300 -0.526 0.000 1.385 384 I CB -0.206 37.526 38.000 -0.446 0.000 1.064 384 I HN -0.071 nan 8.210 nan 0.000 0.414 385 V N 0.096 119.738 119.914 -0.454 0.000 2.261 385 V HA -0.295 3.784 4.120 -0.070 0.000 0.246 385 V C 2.155 178.037 176.094 -0.353 0.000 1.047 385 V CA 2.050 64.033 62.300 -0.528 0.000 1.015 385 V CB -0.711 30.557 31.823 -0.925 0.000 0.642 385 V HN 0.313 nan 8.190 nan 0.000 0.446 386 Y N 0.128 120.363 120.300 -0.108 0.000 2.397 386 Y HA 0.037 4.545 4.550 -0.070 0.000 0.292 386 Y C 2.492 178.420 175.900 0.046 0.000 1.115 386 Y CA 0.966 59.084 58.100 0.030 0.000 1.208 386 Y CB 0.001 38.440 38.460 -0.036 0.000 1.046 386 Y HN 0.310 nan 8.280 nan 0.000 0.552 387 E N -0.939 119.280 120.200 0.032 0.000 2.201 387 E HA 0.003 4.312 4.350 -0.070 0.000 0.193 387 E C 1.770 178.249 176.600 -0.202 0.000 0.957 387 E CA 0.914 57.277 56.400 -0.061 0.000 0.858 387 E CB 0.127 29.857 29.700 0.050 0.000 0.816 387 E HN 0.186 nan 8.360 nan 0.000 0.475 388 V N 0.169 119.921 119.914 -0.269 0.000 3.354 388 V HA -0.024 4.054 4.120 -0.070 0.000 0.258 388 V C 0.137 176.162 176.094 -0.116 0.000 1.159 388 V CA 0.481 62.631 62.300 -0.250 0.000 1.125 388 V CB -0.876 30.703 31.823 -0.407 0.000 0.774 388 V HN 0.388 nan 8.190 nan 0.000 0.464 389 H N -0.161 118.808 119.070 -0.168 0.000 2.756 389 H HA -0.140 4.374 4.556 -0.070 0.000 0.315 389 H C -0.342 174.898 175.328 -0.147 0.000 1.210 389 H CA -0.211 55.755 56.048 -0.136 0.000 1.150 389 H CB -1.235 28.496 29.762 -0.051 0.000 1.463 389 H HN 0.344 nan 8.280 nan 0.000 0.427 390 L N 0.903 122.068 121.223 -0.095 0.000 2.365 390 L HA 0.342 4.640 4.340 -0.070 0.000 0.273 390 L C 0.448 177.219 176.870 -0.164 0.000 1.000 390 L CA -0.812 53.950 54.840 -0.130 0.000 0.819 390 L CB 1.809 43.778 42.059 -0.150 0.000 1.284 390 L HN 0.145 nan 8.230 nan 0.000 0.418 391 N N 3.913 122.508 118.700 -0.175 0.000 2.439 391 N HA 0.590 5.288 4.740 -0.070 0.000 0.249 391 N C -0.907 174.546 175.510 -0.094 0.000 1.003 391 N CA -0.368 52.570 53.050 -0.186 0.000 0.942 391 N CB 0.674 38.923 38.487 -0.395 0.000 1.115 391 N HN 0.570 nan 8.380 nan 0.000 0.505 392 I N -0.960 119.671 120.570 0.102 0.000 3.239 392 I HA 0.660 4.788 4.170 -0.070 0.000 0.314 392 I C -0.805 175.493 176.117 0.302 0.000 1.126 392 I CA -0.997 60.397 61.300 0.157 0.000 0.973 392 I CB 2.076 40.149 38.000 0.122 0.000 1.252 392 I HN 0.144 nan 8.210 nan 0.000 0.463 393 S N 3.297 119.095 115.700 0.163 0.000 2.433 393 S HA 0.491 4.919 4.470 -0.070 0.000 0.310 393 S C -2.545 171.929 174.600 -0.209 0.000 1.097 393 S CA -1.147 57.025 58.200 -0.047 0.000 1.103 393 S CB 0.980 64.138 63.200 -0.069 0.000 0.992 393 S HN 0.492 nan 8.310 nan 0.000 0.469 394 P HA 0.160 nan 4.420 nan 0.000 0.276 394 P C 0.960 177.815 177.300 -0.741 0.000 1.230 394 P CA -0.185 62.351 63.100 -0.939 0.000 0.776 394 P CB 0.643 31.725 31.700 -1.030 0.000 0.888 395 G N 2.611 110.978 108.800 -0.723 0.000 2.462 395 G HA2 -0.265 3.653 3.960 -0.070 0.000 0.220 395 G HA3 -0.265 3.653 3.960 -0.070 0.000 0.220 395 G C 1.534 176.280 174.900 -0.257 0.000 1.121 395 G CA 0.976 45.910 45.100 -0.278 0.000 0.758 395 G HN 0.602 nan 8.290 nan 0.000 0.559 396 S N 1.230 116.716 115.700 -0.357 0.000 2.419 396 S HA -0.154 4.275 4.470 -0.070 0.000 0.233 396 S C 2.417 176.492 174.600 -0.876 0.000 1.016 396 S CA 1.650 59.559 58.200 -0.485 0.000 0.974 396 S CB -0.510 62.469 63.200 -0.367 0.000 0.786 396 S HN 0.602 nan 8.310 nan 0.000 0.492 397 S N 0.216 115.182 115.700 -1.224 0.000 2.447 397 S HA -0.011 4.417 4.470 -0.070 0.000 0.233 397 S C 1.491 175.489 174.600 -1.004 0.000 1.006 397 S CA 0.684 57.959 58.200 -1.541 0.000 0.957 397 S CB -1.060 61.274 63.200 -1.443 0.000 0.773 397 S HN 0.658 nan 8.310 nan 0.000 0.507 398 C N 1.524 120.390 119.300 -0.723 0.000 2.780 398 C HA 0.457 4.875 4.460 -0.070 0.000 0.287 398 C C 0.360 175.018 174.990 -0.553 0.000 1.288 398 C CA -0.537 58.137 59.018 -0.573 0.000 1.713 398 C CB -1.822 25.706 27.740 -0.354 0.000 1.955 398 C HN 0.708 nan 8.230 nan 0.000 0.613 399 H N -2.130 116.649 119.070 -0.485 0.000 2.936 399 H HA -0.211 4.303 4.556 -0.069 0.000 0.276 399 H C 0.697 175.916 175.328 -0.181 0.000 1.216 399 H CA 1.016 56.840 56.048 -0.374 0.000 1.132 399 H CB -1.845 27.626 29.762 -0.485 0.000 1.303 399 H HN 0.605 nan 8.280 nan 0.000 0.370 400 C N 2.689 121.968 119.300 -0.034 0.000 2.634 400 C HA 0.150 4.569 4.460 -0.070 0.000 0.418 400 C C 2.431 177.570 174.990 0.248 0.000 1.373 400 C CA 0.786 59.897 59.018 0.154 0.000 1.756 400 C CB -0.019 27.909 27.740 0.313 0.000 2.589 400 C HN 0.711 nan 8.230 nan 0.000 0.602 401 T N 1.314 116.011 114.554 0.239 0.000 3.113 401 T HA 0.094 4.402 4.350 -0.070 0.000 0.256 401 T C 0.317 175.233 174.700 0.360 0.000 1.131 401 T CA 0.680 62.920 62.100 0.234 0.000 1.074 401 T CB -0.152 68.676 68.868 -0.067 0.000 0.944 401 T HN 0.861 nan 8.240 nan 0.000 0.516 402 E N 2.605 123.027 120.200 0.370 0.000 2.113 402 E HA 0.362 4.670 4.350 -0.070 0.000 0.273 402 E C -2.813 173.904 176.600 0.196 0.000 0.924 402 E CA -2.743 53.812 56.400 0.259 0.000 0.764 402 E CB 1.517 31.477 29.700 0.433 0.000 1.104 402 E HN 0.233 nan 8.360 nan 0.000 0.406 403 P HA 0.026 nan 4.420 nan 0.000 0.269 403 P C 0.639 177.860 177.300 -0.133 0.000 1.209 403 P CA 0.555 63.396 63.100 -0.431 0.000 0.776 403 P CB 0.630 31.895 31.700 -0.724 0.000 0.876 404 G N -0.206 108.500 108.800 -0.156 0.000 2.179 404 G HA2 -0.172 3.746 3.960 -0.070 0.000 0.220 404 G HA3 -0.172 3.746 3.960 -0.070 0.000 0.220 404 G C -0.612 174.070 174.900 -0.363 0.000 0.990 404 G CA -0.786 44.194 45.100 -0.200 0.000 0.646 404 G HN 0.349 nan 8.290 nan 0.000 0.517 405 W N -0.228 120.825 121.300 -0.412 0.000 2.381 405 W HA 0.786 5.414 4.660 -0.054 0.000 0.329 405 W C 0.114 176.002 176.519 -1.052 0.000 1.157 405 W CA -0.602 56.313 57.345 -0.716 0.000 1.240 405 W CB 0.703 29.568 29.460 -0.993 0.000 1.199 405 W HN 0.007 nan 8.180 nan 0.000 0.579 406 F N 1.260 120.829 119.950 -0.636 0.000 2.578 406 F HA 0.428 4.911 4.527 -0.073 0.000 0.311 406 F C 0.150 175.754 175.800 -0.327 0.000 1.094 406 F CA -1.425 56.319 58.000 -0.427 0.000 0.923 406 F CB 1.800 40.672 39.000 -0.214 0.000 1.230 406 F HN 0.083 nan 8.300 nan 0.000 0.450 407 R N 2.032 122.587 120.500 0.092 0.000 2.297 407 R HA 0.734 5.032 4.340 -0.070 0.000 0.308 407 R C -1.771 174.634 176.300 0.174 0.000 1.029 407 R CA -0.369 55.870 56.100 0.231 0.000 0.929 407 R CB 1.205 31.604 30.300 0.164 0.000 1.046 407 R HN 0.557 nan 8.270 nan 0.000 0.461 408 V N 5.058 125.098 119.914 0.210 0.000 2.443 408 V HA 0.270 4.348 4.120 -0.070 0.000 0.293 408 V C -0.160 176.055 176.094 0.201 0.000 1.021 408 V CA -0.883 61.517 62.300 0.167 0.000 0.848 408 V CB 1.547 33.457 31.823 0.144 0.000 0.998 408 V HN 0.894 nan 8.190 nan 0.000 0.424 409 C N 4.942 124.315 119.300 0.121 0.000 2.459 409 C HA 0.529 4.947 4.460 -0.070 0.000 0.374 409 C C 1.072 176.083 174.990 0.036 0.000 1.241 409 C CA -0.277 58.761 59.018 0.034 0.000 2.352 409 C CB 0.335 28.095 27.740 0.034 0.000 2.490 409 C HN 0.966 nan 8.230 nan 0.000 0.583 410 F N -1.137 118.849 119.950 0.060 0.000 2.856 410 F HA 0.474 4.958 4.527 -0.070 0.000 0.338 410 F C 1.164 176.954 175.800 -0.018 0.000 1.100 410 F CA 0.092 58.095 58.000 0.005 0.000 1.150 410 F CB -0.783 38.208 39.000 -0.016 0.000 1.101 410 F HN 0.397 nan 8.300 nan 0.000 0.548 411 A N 1.246 124.046 122.820 -0.034 0.000 2.308 411 A HA 0.179 4.458 4.320 -0.070 0.000 0.217 411 A C 1.531 179.135 177.584 0.033 0.000 1.216 411 A CA 0.550 52.615 52.037 0.048 0.000 0.864 411 A CB -0.749 18.203 19.000 -0.080 0.000 0.902 411 A HN 0.502 nan 8.150 nan 0.000 0.499 412 N N -0.402 118.321 118.700 0.039 0.000 2.250 412 N HA 0.143 4.841 4.740 -0.070 0.000 0.190 412 N C 0.103 175.656 175.510 0.073 0.000 1.116 412 N CA -0.001 53.084 53.050 0.059 0.000 0.881 412 N CB 0.137 38.657 38.487 0.054 0.000 1.006 412 N HN 0.366 nan 8.380 nan 0.000 0.491 413 L N 1.345 122.607 121.223 0.065 0.000 2.334 413 L HA 0.521 4.820 4.340 -0.070 0.000 0.275 413 L C -2.323 174.581 176.870 0.058 0.000 1.036 413 L CA -2.103 52.774 54.840 0.061 0.000 0.807 413 L CB 1.416 43.497 42.059 0.036 0.000 1.231 413 L HN -0.210 nan 8.230 nan 0.000 0.438 414 P HA -0.003 nan 4.420 nan 0.000 0.269 414 P C 0.340 177.655 177.300 0.026 0.000 1.209 414 P CA -0.094 63.032 63.100 0.043 0.000 0.776 414 P CB 0.672 32.401 31.700 0.048 0.000 0.876 415 E N 2.626 122.835 120.200 0.014 0.000 2.118 415 E HA -0.270 4.038 4.350 -0.070 0.000 0.195 415 E C 1.794 178.392 176.600 -0.005 0.000 0.992 415 E CA 1.109 57.508 56.400 -0.001 0.000 0.804 415 E CB 0.021 29.714 29.700 -0.012 0.000 0.741 415 E HN 0.362 nan 8.360 nan 0.000 0.458 416 R N -0.498 120.005 120.500 0.004 0.000 2.115 416 R HA -0.058 4.240 4.340 -0.070 0.000 0.230 416 R C 1.948 178.244 176.300 -0.007 0.000 1.111 416 R CA 1.691 57.793 56.100 0.004 0.000 0.976 416 R CB -0.581 29.730 30.300 0.018 0.000 0.870 416 R HN 0.013 nan 8.270 nan 0.000 0.445 417 T N 1.846 116.396 114.554 -0.006 0.000 2.896 417 T HA -0.032 4.276 4.350 -0.070 0.000 0.263 417 T C 1.716 176.356 174.700 -0.100 0.000 1.050 417 T CA 0.845 62.904 62.100 -0.068 0.000 1.140 417 T CB -0.149 68.705 68.868 -0.023 0.000 0.877 417 T HN 0.109 nan 8.240 nan 0.000 0.457 418 L N 2.025 123.221 121.223 -0.046 0.000 2.042 418 L HA -0.108 4.191 4.340 -0.070 0.000 0.210 418 L C 1.743 178.587 176.870 -0.045 0.000 1.076 418 L CA 1.894 56.712 54.840 -0.035 0.000 0.749 418 L CB -0.824 41.233 42.059 -0.004 0.000 0.893 418 L HN 0.067 nan 8.230 nan 0.000 0.432 419 D N -0.654 119.723 120.400 -0.038 0.000 2.117 419 D HA -0.190 4.408 4.640 -0.070 0.000 0.197 419 D C 2.195 178.470 176.300 -0.043 0.000 0.987 419 D CA 1.497 55.477 54.000 -0.034 0.000 0.829 419 D CB -0.250 40.537 40.800 -0.023 0.000 0.961 419 D HN 0.339 nan 8.370 nan 0.000 0.460 420 L N 1.063 122.248 121.223 -0.063 0.000 2.017 420 L HA -0.104 4.194 4.340 -0.070 0.000 0.208 420 L C 2.148 178.960 176.870 -0.096 0.000 1.073 420 L CA 1.879 56.671 54.840 -0.079 0.000 0.745 420 L CB -0.833 41.151 42.059 -0.125 0.000 0.894 420 L HN -0.022 nan 8.230 nan 0.000 0.432 421 A N -0.830 121.916 122.820 -0.124 0.000 1.908 421 A HA -0.232 4.047 4.320 -0.070 0.000 0.218 421 A C 2.203 179.747 177.584 -0.067 0.000 1.181 421 A CA 2.203 54.174 52.037 -0.111 0.000 0.627 421 A CB -0.545 18.388 19.000 -0.112 0.000 0.818 421 A HN 0.501 nan 8.150 nan 0.000 0.445 422 M N -0.558 119.013 119.600 -0.048 0.000 2.175 422 M HA -0.145 4.293 4.480 -0.070 0.000 0.264 422 M C 2.224 178.515 176.300 -0.015 0.000 1.063 422 M CA 1.372 56.655 55.300 -0.028 0.000 1.119 422 M CB -1.465 31.121 32.600 -0.022 0.000 1.377 422 M HN 0.551 nan 8.290 nan 0.000 0.415 423 Q N -0.275 119.515 119.800 -0.018 0.000 2.050 423 Q HA -0.143 4.155 4.340 -0.070 0.000 0.202 423 Q C 2.229 178.235 176.000 0.009 0.000 0.980 423 Q CA 1.319 57.120 55.803 -0.003 0.000 0.840 423 Q CB -0.196 28.538 28.738 -0.007 0.000 0.898 423 Q HN 0.506 nan 8.270 nan 0.000 0.424 424 R N 0.216 120.712 120.500 -0.006 0.000 2.083 424 R HA -0.164 4.135 4.340 -0.070 0.000 0.237 424 R C 2.321 178.649 176.300 0.046 0.000 1.137 424 R CA 1.155 57.259 56.100 0.006 0.000 0.951 424 R CB -0.467 29.812 30.300 -0.036 0.000 0.851 424 R HN 0.163 nan 8.270 nan 0.000 0.434 425 L N 1.684 122.918 121.223 0.019 0.000 2.046 425 L HA -0.179 4.120 4.340 -0.070 0.000 0.208 425 L C 2.250 179.200 176.870 0.134 0.000 1.077 425 L CA 1.836 56.710 54.840 0.057 0.000 0.747 425 L CB -0.419 41.633 42.059 -0.011 0.000 0.896 425 L HN 0.019 nan 8.230 nan 0.000 0.432 426 K N -0.887 119.558 120.400 0.076 0.000 2.097 426 K HA -0.166 4.112 4.320 -0.070 0.000 0.206 426 K C 1.962 178.617 176.600 0.091 0.000 1.049 426 K CA 1.296 57.625 56.287 0.070 0.000 0.933 426 K CB -0.194 32.328 32.500 0.035 0.000 0.717 426 K HN 0.440 nan 8.250 nan 0.000 0.442 427 A N 0.640 123.519 122.820 0.099 0.000 1.898 427 A HA -0.146 4.132 4.320 -0.070 0.000 0.216 427 A C 1.967 179.645 177.584 0.158 0.000 1.181 427 A CA 1.237 53.333 52.037 0.097 0.000 0.620 427 A CB -0.758 18.290 19.000 0.080 0.000 0.819 427 A HN 0.524 nan 8.150 nan 0.000 0.442 428 F N 0.812 120.809 119.950 0.078 0.000 2.102 428 F HA -0.160 4.320 4.527 -0.077 0.000 0.298 428 F C 2.195 178.147 175.800 0.252 0.000 1.105 428 F CA 2.062 60.161 58.000 0.164 0.000 1.239 428 F CB -0.391 38.664 39.000 0.092 0.000 0.991 428 F HN 0.022 nan 8.300 nan 0.000 0.474 429 V N 0.628 120.644 119.914 0.170 0.000 2.343 429 V HA -0.251 3.827 4.120 -0.070 0.000 0.247 429 V C 2.767 178.926 176.094 0.109 0.000 1.051 429 V CA 1.983 64.345 62.300 0.104 0.000 1.036 429 V CB -1.691 30.167 31.823 0.059 0.000 0.654 429 V HN 0.575 nan 8.190 nan 0.000 0.451 430 G N -0.543 108.293 108.800 0.060 0.000 2.422 430 G HA2 -0.293 3.625 3.960 -0.070 0.000 0.218 430 G HA3 -0.293 3.625 3.960 -0.070 0.000 0.218 430 G C 1.515 176.399 174.900 -0.027 0.000 1.146 430 G CA 1.114 46.229 45.100 0.026 0.000 0.769 430 G HN 0.552 nan 8.290 nan 0.000 0.547 431 E N -0.007 120.149 120.200 -0.073 0.000 2.021 431 E HA -0.021 4.288 4.350 -0.070 0.000 0.189 431 E C 1.945 178.328 176.600 -0.363 0.000 0.980 431 E CA 0.840 57.107 56.400 -0.221 0.000 0.803 431 E CB -0.438 29.103 29.700 -0.266 0.000 0.766 431 E HN 0.520 nan 8.360 nan 0.000 0.449 432 Y N -1.385 118.694 120.300 -0.369 0.000 2.544 432 Y HA 0.144 4.650 4.550 -0.073 0.000 0.286 432 Y C 0.050 175.516 175.900 -0.724 0.000 1.141 432 Y CA 0.310 58.055 58.100 -0.590 0.000 1.299 432 Y CB 0.276 38.203 38.460 -0.888 0.000 1.030 432 Y HN 0.002 nan 8.280 nan 0.000 0.543 433 Y N 0.000 120.243 120.300 -0.094 0.000 2.660 433 Y HA 0.000 4.521 4.550 -0.048 0.000 0.201 433 Y CA 0.000 58.065 58.100 -0.058 0.000 1.940 433 Y CB 0.000 38.431 38.460 -0.048 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758