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 2glj_1_R DATA FIRST_RESID 5 DATA SEQUENCE LLKEYKNAWD KYDDKQLKEV FALGDRFKNF ISNCKTEREC VTELIKTAEK DATA SEQUENCE SGYRNIEDIL AKGETLKEGD KVYANNRGKG LIMFLIGKEP LYTGFKILGA DATA SEQUENCE HIDSPRLDLK QNPLYEDTDL AMLETHYYGG IKKYQWVTLP LAIHGVIVKK DATA SEQUENCE DGTIVNVCVG EDDNDPVFGV SDILVHLASE QLEKKASKVI EGEDLNILIG DATA SEQUENCE SIPLKDGEEK QKVKHNIMKI LNEKYDISEE DFVSAELEIV PAGKARDYGF DATA SEQUENCE DRSMVMGYGQ DDRICAYTSF EAMLEMKNAK KTCITILVDK EEVGSIGATG DATA SEQUENCE MQSKFFENTV ADIMSXXXXX DELKLRKALY NSEMLSSDVS AAFDPNYPNV DATA SEQUENCE MEKRNSAYLG KGIVFNKYTG SRGKSGCNDA NPEYIAELRR ILSKESVNWQ DATA SEQUENCE TAELGKVDQG GGGTIAYILA EYGMQVIDCG VALLNXHAPW EISSKADIYE DATA SEQUENCE TKNGYSAFLN N 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.865 176.870 -0.009 0.000 1.165 5 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 5 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 6 L N 4.449 125.665 121.223 -0.013 0.000 2.357 6 L HA 0.550 4.890 4.340 -0.001 0.000 0.273 6 L C 0.026 176.882 176.870 -0.023 0.000 1.080 6 L CA -0.481 54.352 54.840 -0.011 0.000 0.803 6 L CB 0.961 43.014 42.059 -0.011 0.000 1.174 6 L HN 0.426 nan 8.230 nan 0.000 0.443 7 K N 2.947 123.339 120.400 -0.013 0.000 2.183 7 K HA 0.391 4.710 4.320 -0.001 0.000 0.274 7 K C -0.939 175.652 176.600 -0.015 0.000 1.009 7 K CA -0.235 56.030 56.287 -0.037 0.000 0.888 7 K CB 1.504 34.003 32.500 -0.002 0.000 1.078 7 K HN 0.600 nan 8.250 nan 0.000 0.459 8 E N 2.433 122.580 120.200 -0.089 0.000 2.312 8 E HA 0.220 4.570 4.350 -0.001 0.000 0.267 8 E C -0.646 175.868 176.600 -0.144 0.000 0.894 8 E CA -0.456 55.920 56.400 -0.040 0.000 0.773 8 E CB 1.044 30.705 29.700 -0.064 0.000 1.241 8 E HN 0.499 nan 8.360 nan 0.000 0.432 9 Y N 2.542 122.723 120.300 -0.198 0.000 2.607 9 Y HA 0.133 4.682 4.550 -0.001 0.000 0.266 9 Y C 0.808 176.581 175.900 -0.211 0.000 1.178 9 Y CA -0.294 57.658 58.100 -0.246 0.000 1.226 9 Y CB 0.361 38.675 38.460 -0.244 0.000 1.144 9 Y HN 0.589 nan 8.280 nan 0.000 0.528 10 K N 0.639 120.986 120.400 -0.087 0.000 1.895 10 K HA -0.377 3.943 4.320 -0.001 0.000 0.109 10 K C 0.145 176.714 176.600 -0.052 0.000 1.156 10 K CA 1.951 58.188 56.287 -0.083 0.000 0.435 10 K CB -0.791 31.635 32.500 -0.123 0.000 0.569 10 K HN 0.420 nan 8.250 nan 0.000 0.960 11 N N -2.731 115.929 118.700 -0.067 0.000 3.356 11 N HA 0.448 5.187 4.740 -0.001 0.000 0.246 11 N C -0.798 174.634 175.510 -0.129 0.000 1.480 11 N CA 0.184 53.216 53.050 -0.030 0.000 0.877 11 N CB 0.690 39.214 38.487 0.061 0.000 1.431 11 N HN 0.370 nan 8.380 nan 0.000 0.500 12 A N -0.452 122.262 122.820 -0.177 0.000 1.901 12 A HA 0.256 4.576 4.320 -0.001 0.000 0.210 12 A C 0.189 177.315 177.584 -0.763 0.000 1.208 12 A CA 0.395 52.102 52.037 -0.551 0.000 0.644 12 A CB -0.649 18.004 19.000 -0.577 0.000 0.863 12 A HN 0.531 nan 8.150 nan 0.000 0.454 13 W N 0.153 121.364 121.300 -0.148 0.000 1.673 13 W HA 0.316 4.975 4.660 -0.001 0.000 0.369 13 W C 1.105 177.605 176.519 -0.032 0.000 1.661 13 W CA 0.582 57.954 57.345 0.046 0.000 1.821 13 W CB 0.052 29.610 29.460 0.164 0.000 1.427 13 W HN 0.495 nan 8.180 nan 0.000 0.755 14 D N -1.298 119.296 120.400 0.324 0.000 4.286 14 D HA -0.384 4.256 4.640 -0.001 0.000 0.203 14 D C 1.634 178.003 176.300 0.116 0.000 1.071 14 D CA 2.115 56.214 54.000 0.166 0.000 2.291 14 D CB -1.515 39.342 40.800 0.096 0.000 1.164 14 D HN 0.425 nan 8.370 nan 0.000 0.407 15 K N 1.365 121.774 120.400 0.016 0.000 2.089 15 K HA -0.200 4.120 4.320 -0.001 0.000 0.210 15 K C 1.946 178.602 176.600 0.093 0.000 1.048 15 K CA 1.603 57.881 56.287 -0.016 0.000 0.926 15 K CB -0.420 31.994 32.500 -0.143 0.000 0.714 15 K HN 0.322 nan 8.250 nan 0.000 0.448 16 Y N 1.071 121.452 120.300 0.135 0.000 2.285 16 Y HA -0.192 4.358 4.550 -0.001 0.000 0.227 16 Y C 1.970 177.961 175.900 0.152 0.000 1.003 16 Y CA 1.281 59.485 58.100 0.174 0.000 1.003 16 Y CB -1.219 37.393 38.460 0.254 0.000 0.994 16 Y HN 0.329 nan 8.280 nan 0.000 0.500 17 D N -1.704 118.931 120.400 0.393 0.000 3.910 17 D HA -0.412 4.228 4.640 -0.001 0.000 0.153 17 D C 0.975 177.366 176.300 0.151 0.000 0.802 17 D CA 2.612 56.743 54.000 0.217 0.000 1.009 17 D CB -0.961 39.938 40.800 0.165 0.000 0.453 17 D HN 0.508 nan 8.370 nan 0.000 0.422 18 D N -1.290 119.180 120.400 0.118 0.000 2.921 18 D HA -0.328 4.312 4.640 -0.001 0.000 0.202 18 D C 0.861 177.191 176.300 0.049 0.000 1.082 18 D CA 2.338 56.390 54.000 0.087 0.000 1.014 18 D CB -0.335 40.533 40.800 0.113 0.000 1.120 18 D HN 0.468 nan 8.370 nan 0.000 0.416 19 K N -2.766 117.655 120.400 0.035 0.000 3.507 19 K HA -0.323 3.996 4.320 -0.001 0.000 0.287 19 K C 1.404 177.986 176.600 -0.031 0.000 0.922 19 K CA 2.334 58.619 56.287 -0.003 0.000 1.216 19 K CB -1.590 30.910 32.500 0.000 0.000 1.428 19 K HN 0.574 nan 8.250 nan 0.000 0.453 20 Q N -0.028 119.765 119.800 -0.010 0.000 2.103 20 Q HA 0.241 4.580 4.340 -0.001 0.000 0.193 20 Q C 1.903 177.868 176.000 -0.059 0.000 0.986 20 Q CA 0.815 56.605 55.803 -0.022 0.000 0.834 20 Q CB -0.122 28.627 28.738 0.018 0.000 0.915 20 Q HN 0.194 nan 8.270 nan 0.000 0.483 21 L N 1.375 122.598 121.223 0.001 0.000 2.058 21 L HA -0.368 3.972 4.340 -0.001 0.000 0.226 21 L C 2.493 179.198 176.870 -0.276 0.000 1.089 21 L CA 1.765 56.591 54.840 -0.025 0.000 0.799 21 L CB -0.620 41.536 42.059 0.161 0.000 0.900 21 L HN 0.243 nan 8.230 nan 0.000 0.442 22 K N -0.410 119.822 120.400 -0.280 0.000 1.977 22 K HA -0.281 4.039 4.320 -0.001 0.000 0.218 22 K C 2.066 178.176 176.600 -0.818 0.000 1.051 22 K CA 2.061 57.947 56.287 -0.668 0.000 0.953 22 K CB -0.291 32.045 32.500 -0.274 0.000 0.727 22 K HN 0.160 nan 8.250 nan 0.000 0.445 23 E N 0.737 120.689 120.200 -0.412 0.000 2.147 23 E HA -0.178 4.172 4.350 -0.001 0.000 0.199 23 E C 1.524 177.939 176.600 -0.307 0.000 1.005 23 E CA 1.146 57.357 56.400 -0.315 0.000 0.810 23 E CB -0.012 29.581 29.700 -0.178 0.000 0.736 23 E HN 0.059 nan 8.360 nan 0.000 0.460 24 V N 0.800 120.552 119.914 -0.271 0.000 3.440 24 V HA -0.131 3.989 4.120 -0.001 0.000 0.274 24 V C 1.107 177.116 176.094 -0.142 0.000 1.207 24 V CA 1.677 63.888 62.300 -0.149 0.000 1.183 24 V CB -1.107 30.685 31.823 -0.051 0.000 0.837 24 V HN 0.491 nan 8.190 nan 0.000 0.532 25 F N -2.202 117.523 119.950 -0.374 0.000 2.532 25 F HA 0.501 5.027 4.527 -0.000 0.000 0.372 25 F C 1.831 177.527 175.800 -0.175 0.000 0.806 25 F CA 0.236 58.034 58.000 -0.338 0.000 0.992 25 F CB -0.421 38.096 39.000 -0.806 0.000 0.990 25 F HN -0.118 nan 8.300 nan 0.000 0.632 26 A N 1.796 124.047 122.820 -0.949 0.000 1.927 26 A HA -0.101 4.219 4.320 -0.001 0.000 0.220 26 A C 1.999 179.487 177.584 -0.161 0.000 1.185 26 A CA 2.706 54.457 52.037 -0.477 0.000 0.639 26 A CB -0.987 17.701 19.000 -0.520 0.000 0.820 26 A HN 0.572 nan 8.150 nan 0.000 0.451 27 L N -2.606 118.505 121.223 -0.185 0.000 2.672 27 L HA 0.216 4.556 4.340 -0.001 0.000 0.236 27 L C 2.414 179.268 176.870 -0.025 0.000 1.092 27 L CA 0.277 55.038 54.840 -0.131 0.000 0.887 27 L CB -0.198 41.727 42.059 -0.224 0.000 1.168 27 L HN 0.434 nan 8.230 nan 0.000 0.502 28 G N 0.531 109.329 108.800 -0.004 0.000 2.844 28 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.211 28 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.211 28 G C 0.981 176.039 174.900 0.264 0.000 1.368 28 G CA 1.081 46.252 45.100 0.118 0.000 0.815 28 G HN 0.178 nan 8.290 nan 0.000 0.649 29 D N 0.006 120.589 120.400 0.306 0.000 2.144 29 D HA -0.054 4.586 4.640 -0.001 0.000 0.200 29 D C 1.677 178.175 176.300 0.330 0.000 0.978 29 D CA 0.261 54.469 54.000 0.347 0.000 0.833 29 D CB -0.130 40.873 40.800 0.339 0.000 0.961 29 D HN 0.006 nan 8.370 nan 0.000 0.470 30 R N 0.374 121.051 120.500 0.295 0.000 3.152 30 R HA -0.006 4.334 4.340 -0.001 0.000 0.209 30 R C -0.342 176.170 176.300 0.354 0.000 1.649 30 R CA 0.162 56.419 56.100 0.261 0.000 1.185 30 R CB -1.089 29.286 30.300 0.125 0.000 1.258 30 R HN 0.135 nan 8.270 nan 0.000 0.656 31 F N 1.468 121.583 119.950 0.275 0.000 1.754 31 F HA -0.004 4.522 4.527 -0.000 0.000 0.250 31 F C 0.584 176.525 175.800 0.235 0.000 1.263 31 F CA 0.117 58.298 58.000 0.301 0.000 1.254 31 F CB -0.206 38.894 39.000 0.166 0.000 2.053 31 F HN 0.132 nan 8.300 nan 0.000 0.112 32 K N 1.528 122.089 120.400 0.268 0.000 1.969 32 K HA -0.113 4.207 4.320 -0.001 0.000 0.216 32 K C 1.766 178.227 176.600 -0.231 0.000 1.048 32 K CA 2.188 58.535 56.287 0.101 0.000 0.948 32 K CB -1.105 31.644 32.500 0.416 0.000 0.726 32 K HN 0.522 nan 8.250 nan 0.000 0.442 33 N N -0.275 118.248 118.700 -0.296 0.000 2.025 33 N HA -0.223 4.516 4.740 -0.001 0.000 0.194 33 N C 1.872 177.260 175.510 -0.203 0.000 1.044 33 N CA 1.456 54.173 53.050 -0.554 0.000 0.851 33 N CB -0.254 38.147 38.487 -0.142 0.000 1.036 33 N HN 0.128 nan 8.380 nan 0.000 0.422 34 F N 1.655 121.551 119.950 -0.091 0.000 2.167 34 F HA -0.217 4.309 4.527 -0.000 0.000 0.301 34 F C 2.025 177.786 175.800 -0.065 0.000 1.066 34 F CA 1.404 59.395 58.000 -0.015 0.000 1.285 34 F CB -0.267 38.785 39.000 0.085 0.000 1.032 34 F HN 0.196 nan 8.300 nan 0.000 0.495 35 I N -1.665 118.728 120.570 -0.296 0.000 3.265 35 I HA -0.114 4.056 4.170 -0.001 0.000 0.282 35 I C 2.432 178.367 176.117 -0.303 0.000 1.207 35 I CA 0.771 61.838 61.300 -0.389 0.000 1.449 35 I CB -0.238 37.564 38.000 -0.330 0.000 1.121 35 I HN 0.185 nan 8.210 nan 0.000 0.442 36 S N 2.306 117.811 115.700 -0.326 0.000 2.359 36 S HA -0.217 4.253 4.470 -0.001 0.000 0.222 36 S C 1.479 175.951 174.600 -0.212 0.000 1.038 36 S CA 2.049 60.074 58.200 -0.292 0.000 1.051 36 S CB -0.525 62.374 63.200 -0.501 0.000 0.944 36 S HN 0.666 nan 8.310 nan 0.000 0.433 37 N N 0.522 119.092 118.700 -0.217 0.000 2.581 37 N HA 0.050 4.789 4.740 -0.001 0.000 0.230 37 N C 0.673 176.103 175.510 -0.132 0.000 1.310 37 N CA 0.438 53.400 53.050 -0.147 0.000 0.886 37 N CB -0.836 37.573 38.487 -0.131 0.000 1.205 37 N HN 0.460 nan 8.380 nan 0.000 0.488 38 C N -0.736 118.475 119.300 -0.149 0.000 2.854 38 C HA 0.255 4.714 4.460 -0.001 0.000 0.524 38 C C 1.606 176.558 174.990 -0.062 0.000 1.332 38 C CA -0.282 58.661 59.018 -0.126 0.000 2.553 38 C CB 0.325 27.938 27.740 -0.211 0.000 3.360 38 C HN 0.364 nan 8.230 nan 0.000 0.541 39 K N 1.708 122.064 120.400 -0.073 0.000 2.410 39 K HA 0.155 4.475 4.320 -0.001 0.000 0.200 39 K C -0.537 176.060 176.600 -0.006 0.000 1.023 39 K CA 0.562 56.832 56.287 -0.027 0.000 1.149 39 K CB 0.204 32.673 32.500 -0.051 0.000 0.859 39 K HN 0.584 nan 8.250 nan 0.000 0.514 40 T N -0.518 114.023 114.554 -0.021 0.000 3.566 40 T HA 0.234 4.583 4.350 -0.001 0.000 0.330 40 T C -0.146 174.536 174.700 -0.030 0.000 0.877 40 T CA -0.756 61.333 62.100 -0.017 0.000 1.030 40 T CB 1.092 69.931 68.868 -0.048 0.000 1.033 40 T HN 0.028 nan 8.240 nan 0.000 0.463 41 E N 1.050 121.221 120.200 -0.048 0.000 2.641 41 E HA 0.138 4.488 4.350 -0.001 0.000 0.224 41 E C 0.602 177.192 176.600 -0.017 0.000 0.951 41 E CA -0.408 55.968 56.400 -0.040 0.000 1.102 41 E CB 1.130 30.702 29.700 -0.213 0.000 1.091 41 E HN 0.263 nan 8.360 nan 0.000 0.507 42 R N 1.809 122.286 120.500 -0.038 0.000 2.487 42 R HA 0.072 4.411 4.340 -0.001 0.000 0.288 42 R C -0.797 175.502 176.300 -0.001 0.000 1.394 42 R CA -0.055 56.039 56.100 -0.010 0.000 1.155 42 R CB 0.141 30.442 30.300 0.001 0.000 1.156 42 R HN -0.048 nan 8.270 nan 0.000 0.553 43 E N 0.779 120.977 120.200 -0.002 0.000 2.292 43 E HA -0.293 4.057 4.350 -0.001 0.000 0.232 43 E C 0.792 177.379 176.600 -0.021 0.000 1.451 43 E CA 1.388 57.781 56.400 -0.011 0.000 0.705 43 E CB -1.976 27.716 29.700 -0.013 0.000 1.169 43 E HN 0.696 nan 8.360 nan 0.000 0.373 44 C N -3.255 116.035 119.300 -0.017 0.000 2.693 44 C HA 0.367 4.826 4.460 -0.001 0.000 0.286 44 C C 1.997 176.960 174.990 -0.044 0.000 1.277 44 C CA -0.339 58.667 59.018 -0.020 0.000 1.705 44 C CB -0.972 26.771 27.740 0.005 0.000 1.879 44 C HN 0.325 nan 8.230 nan 0.000 0.607 45 V N 2.012 121.892 119.914 -0.057 0.000 2.469 45 V HA -0.221 3.898 4.120 -0.001 0.000 0.251 45 V C 2.766 178.782 176.094 -0.129 0.000 1.064 45 V CA 2.733 64.977 62.300 -0.094 0.000 1.066 45 V CB -1.361 30.406 31.823 -0.094 0.000 0.667 45 V HN 0.679 nan 8.190 nan 0.000 0.461 46 T N -0.094 114.399 114.554 -0.103 0.000 2.607 46 T HA -0.247 4.103 4.350 -0.001 0.000 0.267 46 T C 1.767 176.389 174.700 -0.130 0.000 1.049 46 T CA 2.055 64.084 62.100 -0.118 0.000 1.162 46 T CB -0.264 68.560 68.868 -0.074 0.000 0.863 46 T HN 0.650 nan 8.240 nan 0.000 0.424 47 E N 0.649 120.796 120.200 -0.087 0.000 2.013 47 E HA -0.131 4.219 4.350 -0.001 0.000 0.202 47 E C 2.278 178.828 176.600 -0.083 0.000 1.018 47 E CA 0.950 57.307 56.400 -0.072 0.000 0.834 47 E CB -0.408 29.270 29.700 -0.038 0.000 0.770 47 E HN 0.164 nan 8.360 nan 0.000 0.459 48 L N 1.130 122.308 121.223 -0.074 0.000 2.081 48 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 48 L C 2.263 179.070 176.870 -0.105 0.000 1.080 48 L CA 1.610 56.408 54.840 -0.069 0.000 0.754 48 L CB -0.554 41.467 42.059 -0.064 0.000 0.893 48 L HN 0.280 nan 8.230 nan 0.000 0.433 49 I N -0.578 119.874 120.570 -0.198 0.000 2.286 49 I HA -0.301 3.869 4.170 -0.001 0.000 0.245 49 I C 2.508 178.513 176.117 -0.186 0.000 1.104 49 I CA 0.892 61.988 61.300 -0.340 0.000 1.397 49 I CB -0.130 37.506 38.000 -0.607 0.000 1.072 49 I HN 0.240 nan 8.210 nan 0.000 0.417 50 K N 0.391 120.666 120.400 -0.208 0.000 2.148 50 K HA -0.148 4.172 4.320 -0.001 0.000 0.204 50 K C 1.955 178.478 176.600 -0.128 0.000 1.050 50 K CA 1.512 57.630 56.287 -0.281 0.000 0.942 50 K CB 0.041 32.321 32.500 -0.368 0.000 0.724 50 K HN 0.180 nan 8.250 nan 0.000 0.446 51 T N 1.059 115.579 114.554 -0.057 0.000 2.746 51 T HA -0.041 4.308 4.350 -0.001 0.000 0.267 51 T C 0.980 175.716 174.700 0.060 0.000 1.039 51 T CA 0.998 63.105 62.100 0.011 0.000 1.142 51 T CB -0.187 68.688 68.868 0.012 0.000 0.866 51 T HN 0.421 nan 8.240 nan 0.000 0.444 52 A N 0.775 123.644 122.820 0.081 0.000 2.256 52 A HA 0.341 4.661 4.320 -0.001 0.000 0.276 52 A C 0.936 178.632 177.584 0.185 0.000 1.259 52 A CA -0.297 51.843 52.037 0.171 0.000 0.813 52 A CB -0.018 19.156 19.000 0.290 0.000 1.200 52 A HN 0.394 nan 8.150 nan 0.000 0.506 53 E N -2.127 118.196 120.200 0.205 0.000 3.065 53 E HA -0.225 4.125 4.350 -0.001 0.000 0.277 53 E C 0.736 177.509 176.600 0.288 0.000 1.008 53 E CA 1.331 57.836 56.400 0.176 0.000 0.864 53 E CB -1.321 28.361 29.700 -0.029 0.000 1.439 53 E HN 0.674 nan 8.360 nan 0.000 0.445 54 K N 1.226 121.753 120.400 0.212 0.000 2.439 54 K HA 0.005 4.325 4.320 -0.001 0.000 0.197 54 K C 0.753 177.468 176.600 0.190 0.000 1.041 54 K CA 1.093 57.498 56.287 0.196 0.000 0.970 54 K CB -0.062 32.521 32.500 0.138 0.000 0.773 54 K HN 0.160 nan 8.250 nan 0.000 0.479 55 S N -0.189 115.631 115.700 0.200 0.000 3.811 55 S HA 0.505 4.975 4.470 -0.001 0.000 0.205 55 S C 0.575 175.270 174.600 0.158 0.000 1.445 55 S CA -0.201 58.091 58.200 0.153 0.000 1.097 55 S CB -0.621 62.657 63.200 0.130 0.000 1.350 55 S HN 0.510 nan 8.310 nan 0.000 0.471 56 G N 0.462 109.355 108.800 0.155 0.000 2.396 56 G HA2 0.169 4.129 3.960 -0.001 0.000 0.254 56 G HA3 0.169 4.129 3.960 -0.001 0.000 0.254 56 G C -0.896 174.130 174.900 0.210 0.000 1.248 56 G CA -0.583 44.543 45.100 0.042 0.000 1.033 56 G HN 0.819 nan 8.290 nan 0.000 0.502 57 Y N -1.784 118.577 120.300 0.102 0.000 2.526 57 Y HA 0.042 4.591 4.550 -0.001 0.000 0.022 57 Y C 1.135 177.041 175.900 0.010 0.000 1.721 57 Y CA 1.846 60.027 58.100 0.136 0.000 1.405 57 Y CB -0.702 37.974 38.460 0.360 0.000 2.052 57 Y HN 1.520 nan 8.280 nan 0.000 0.257 58 R N 0.842 121.237 120.500 -0.175 0.000 4.750 58 R HA 0.068 4.408 4.340 -0.001 0.000 0.036 58 R C 1.371 177.266 176.300 -0.675 0.000 0.797 58 R CA 0.959 56.761 56.100 -0.496 0.000 2.150 58 R CB -0.834 29.367 30.300 -0.164 0.000 1.192 58 R HN 0.775 nan 8.270 nan 0.000 0.453 59 N N 0.728 119.230 118.700 -0.329 0.000 2.209 59 N HA -0.410 4.330 4.740 -0.001 0.000 0.153 59 N C 1.276 176.649 175.510 -0.227 0.000 0.326 59 N CA 3.231 56.132 53.050 -0.248 0.000 1.500 59 N CB -1.330 37.022 38.487 -0.225 0.000 1.300 59 N HN 0.499 nan 8.380 nan 0.000 0.409 60 I N 1.234 121.657 120.570 -0.245 0.000 4.792 60 I HA -0.447 3.723 4.170 -0.001 0.000 0.050 60 I C 1.806 177.887 176.117 -0.060 0.000 0.633 60 I CA 3.540 64.776 61.300 -0.106 0.000 0.487 60 I CB -1.088 36.871 38.000 -0.068 0.000 0.488 60 I HN 0.758 nan 8.210 nan 0.000 0.159 61 E N -0.518 119.647 120.200 -0.059 0.000 2.290 61 E HA 0.102 4.452 4.350 -0.001 0.000 0.199 61 E C 0.532 177.101 176.600 -0.050 0.000 0.912 61 E CA 0.705 57.083 56.400 -0.037 0.000 0.924 61 E CB -0.352 29.341 29.700 -0.013 0.000 0.901 61 E HN 0.686 nan 8.360 nan 0.000 0.487 62 D N 1.697 122.057 120.400 -0.066 0.000 2.662 62 D HA 0.069 4.709 4.640 -0.001 0.000 0.228 62 D C -0.699 175.556 176.300 -0.075 0.000 1.090 62 D CA 0.308 54.269 54.000 -0.064 0.000 1.118 62 D CB -0.573 40.187 40.800 -0.067 0.000 1.129 62 D HN -0.006 nan 8.370 nan 0.000 0.472 63 I N 1.341 121.871 120.570 -0.066 0.000 2.371 63 I HA 0.173 4.343 4.170 -0.001 0.000 0.282 63 I C 0.450 176.533 176.117 -0.056 0.000 1.031 63 I CA -0.033 61.225 61.300 -0.071 0.000 1.180 63 I CB 1.112 39.068 38.000 -0.073 0.000 1.336 63 I HN 0.220 nan 8.210 nan 0.000 0.467 64 L N 5.336 126.526 121.223 -0.055 0.000 3.298 64 L HA 0.468 4.808 4.340 -0.001 0.000 0.296 64 L C 1.456 178.298 176.870 -0.045 0.000 1.237 64 L CA 0.273 55.086 54.840 -0.044 0.000 1.038 64 L CB 0.254 42.290 42.059 -0.038 0.000 1.423 64 L HN 0.752 nan 8.230 nan 0.000 0.605 65 A N 0.396 123.184 122.820 -0.054 0.000 1.693 65 A HA -0.306 4.013 4.320 -0.001 0.000 0.227 65 A C 1.612 179.166 177.584 -0.050 0.000 0.457 65 A CA 2.084 54.089 52.037 -0.053 0.000 1.106 65 A CB -1.041 17.931 19.000 -0.045 0.000 1.453 65 A HN 0.272 nan 8.150 nan 0.000 0.714 66 K N 0.037 120.412 120.400 -0.043 0.000 2.358 66 K HA 0.303 4.623 4.320 -0.001 0.000 0.200 66 K C 1.765 178.342 176.600 -0.038 0.000 1.030 66 K CA 0.912 57.176 56.287 -0.038 0.000 1.097 66 K CB -0.204 32.277 32.500 -0.032 0.000 0.862 66 K HN 0.730 nan 8.250 nan 0.000 0.534 67 G N 1.735 110.510 108.800 -0.042 0.000 2.450 67 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.220 67 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.220 67 G C 1.044 175.919 174.900 -0.043 0.000 1.130 67 G CA 0.810 45.886 45.100 -0.041 0.000 0.760 67 G HN 0.219 nan 8.290 nan 0.000 0.557 68 E N -0.484 119.685 120.200 -0.051 0.000 2.753 68 E HA 0.062 4.411 4.350 -0.001 0.000 0.218 68 E C 0.432 177.000 176.600 -0.052 0.000 0.956 68 E CA 0.700 57.068 56.400 -0.053 0.000 1.244 68 E CB 0.029 29.689 29.700 -0.067 0.000 1.114 68 E HN 0.420 nan 8.360 nan 0.000 0.530 69 T N 0.307 114.832 114.554 -0.049 0.000 3.177 69 T HA -0.242 4.108 4.350 -0.001 0.000 0.439 69 T C 0.310 174.980 174.700 -0.050 0.000 0.771 69 T CA -0.069 62.004 62.100 -0.045 0.000 2.254 69 T CB -1.596 67.250 68.868 -0.037 0.000 1.667 69 T HN 0.187 nan 8.240 nan 0.000 0.619 70 L N 1.535 122.723 121.223 -0.058 0.000 2.825 70 L HA 0.356 4.696 4.340 -0.001 0.000 0.278 70 L C 0.429 177.269 176.870 -0.050 0.000 1.125 70 L CA 1.575 56.378 54.840 -0.063 0.000 1.023 70 L CB -0.449 41.565 42.059 -0.075 0.000 1.377 70 L HN 0.876 nan 8.230 nan 0.000 0.471 71 K N 2.305 122.677 120.400 -0.046 0.000 2.491 71 K HA 0.244 4.564 4.320 -0.001 0.000 0.275 71 K C -0.968 175.609 176.600 -0.038 0.000 0.982 71 K CA -0.582 55.682 56.287 -0.039 0.000 0.794 71 K CB 0.657 33.136 32.500 -0.035 0.000 1.488 71 K HN 0.528 nan 8.250 nan 0.000 0.360 72 E N 0.488 120.667 120.200 -0.035 0.000 2.812 72 E HA 0.061 4.411 4.350 -0.001 0.000 0.276 72 E C 0.516 177.093 176.600 -0.038 0.000 0.946 72 E CA 1.038 57.417 56.400 -0.034 0.000 0.971 72 E CB -0.377 29.305 29.700 -0.030 0.000 0.960 72 E HN 0.780 nan 8.360 nan 0.000 0.479 73 G N 2.619 111.396 108.800 -0.039 0.000 2.186 73 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.266 73 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.266 73 G C -0.257 174.601 174.900 -0.070 0.000 0.982 73 G CA 0.467 45.538 45.100 -0.048 0.000 0.670 73 G HN 0.740 nan 8.290 nan 0.000 0.533 74 D N 0.656 121.016 120.400 -0.066 0.000 2.264 74 D HA 0.484 5.124 4.640 -0.001 0.000 0.249 74 D C 0.618 176.849 176.300 -0.116 0.000 1.070 74 D CA 0.313 54.258 54.000 -0.092 0.000 0.912 74 D CB 0.953 41.710 40.800 -0.072 0.000 1.193 74 D HN 0.636 nan 8.370 nan 0.000 0.427 75 K N -0.470 119.797 120.400 -0.222 0.000 2.541 75 K HA 0.581 4.901 4.320 -0.001 0.000 0.250 75 K C -0.857 175.588 176.600 -0.257 0.000 0.950 75 K CA -0.907 55.148 56.287 -0.387 0.000 0.805 75 K CB 1.800 33.659 32.500 -1.068 0.000 1.166 75 K HN 0.199 nan 8.250 nan 0.000 0.430 76 V N -0.517 119.494 119.914 0.163 0.000 3.130 76 V HA 0.724 4.844 4.120 -0.001 0.000 0.310 76 V C -1.380 175.035 176.094 0.536 0.000 1.158 76 V CA -0.983 61.465 62.300 0.246 0.000 1.029 76 V CB 1.263 33.078 31.823 -0.012 0.000 1.057 76 V HN 0.881 nan 8.190 nan 0.000 0.436 77 Y N 0.270 120.776 120.300 0.344 0.000 2.605 77 Y HA 1.000 5.549 4.550 -0.001 0.000 0.343 77 Y C -0.452 175.559 175.900 0.185 0.000 1.036 77 Y CA -1.425 56.842 58.100 0.278 0.000 1.065 77 Y CB 1.702 40.266 38.460 0.174 0.000 1.288 77 Y HN 1.218 nan 8.280 nan 0.000 0.481 78 A N 2.894 126.017 122.820 0.505 0.000 2.353 78 A HA 0.446 4.766 4.320 -0.001 0.000 0.299 78 A C -1.503 176.273 177.584 0.319 0.000 1.089 78 A CA -0.839 51.395 52.037 0.330 0.000 0.736 78 A CB 0.872 20.007 19.000 0.225 0.000 1.195 78 A HN 0.779 nan 8.150 nan 0.000 0.447 79 N N 2.021 120.893 118.700 0.287 0.000 2.455 79 N HA 0.114 4.854 4.740 -0.001 0.000 0.280 79 N C -0.849 174.734 175.510 0.121 0.000 1.055 79 N CA -0.046 53.111 53.050 0.178 0.000 0.961 79 N CB 0.997 39.585 38.487 0.168 0.000 1.121 79 N HN 0.784 nan 8.380 nan 0.000 0.476 80 N N 2.669 121.424 118.700 0.092 0.000 2.699 80 N HA 0.098 4.837 4.740 -0.001 0.000 0.232 80 N C -0.259 175.281 175.510 0.050 0.000 1.027 80 N CA -0.388 52.706 53.050 0.074 0.000 0.920 80 N CB 0.237 38.771 38.487 0.079 0.000 1.148 80 N HN 0.453 nan 8.380 nan 0.000 0.509 81 R N 2.943 123.470 120.500 0.045 0.000 3.591 81 R HA -0.235 4.105 4.340 -0.001 0.000 0.268 81 R C 0.961 177.273 176.300 0.019 0.000 1.102 81 R CA 1.205 57.322 56.100 0.029 0.000 0.732 81 R CB -1.933 28.380 30.300 0.021 0.000 1.117 81 R HN 0.963 nan 8.270 nan 0.000 0.472 82 G N -1.560 107.254 108.800 0.023 0.000 2.257 82 G HA2 -0.422 3.538 3.960 -0.001 0.000 0.267 82 G HA3 -0.422 3.538 3.960 -0.001 0.000 0.267 82 G C 0.900 175.799 174.900 -0.002 0.000 0.984 82 G CA 0.673 45.778 45.100 0.007 0.000 0.626 82 G HN 0.413 nan 8.290 nan 0.000 0.540 83 K N 0.738 121.140 120.400 0.004 0.000 2.314 83 K HA 0.264 4.584 4.320 -0.001 0.000 0.198 83 K C 1.363 177.968 176.600 0.009 0.000 1.045 83 K CA 1.054 57.341 56.287 -0.001 0.000 0.988 83 K CB 0.419 32.918 32.500 -0.003 0.000 0.783 83 K HN 0.683 nan 8.250 nan 0.000 0.484 84 G N 0.939 109.752 108.800 0.022 0.000 2.605 84 G HA2 0.587 4.546 3.960 -0.001 0.000 0.296 84 G HA3 0.587 4.546 3.960 -0.001 0.000 0.296 84 G C -1.863 173.062 174.900 0.042 0.000 1.304 84 G CA -0.426 44.694 45.100 0.034 0.000 0.941 84 G HN 0.025 nan 8.290 nan 0.000 0.475 85 L N 0.582 121.832 121.223 0.045 0.000 2.482 85 L HA 0.836 5.176 4.340 -0.001 0.000 0.263 85 L C -1.498 175.428 176.870 0.095 0.000 0.957 85 L CA -0.906 53.969 54.840 0.058 0.000 0.836 85 L CB 2.004 44.054 42.059 -0.016 0.000 1.324 85 L HN 0.645 nan 8.230 nan 0.000 0.406 86 I N 4.812 125.481 120.570 0.165 0.000 2.534 86 I HA 0.549 4.719 4.170 -0.001 0.000 0.288 86 I C -1.483 174.788 176.117 0.258 0.000 1.077 86 I CA -0.553 60.854 61.300 0.177 0.000 1.051 86 I CB 1.667 39.810 38.000 0.238 0.000 1.234 86 I HN 0.730 nan 8.210 nan 0.000 0.425 87 M N 7.004 126.690 119.600 0.143 0.000 2.436 87 M HA 0.513 4.993 4.480 -0.001 0.000 0.331 87 M C -1.382 175.016 176.300 0.164 0.000 1.135 87 M CA -0.443 55.005 55.300 0.247 0.000 0.987 87 M CB 2.030 34.665 32.600 0.058 0.000 1.687 87 M HN 0.386 nan 8.290 nan 0.000 0.445 88 F N 1.965 122.099 119.950 0.306 0.000 2.575 88 F HA 0.767 5.294 4.527 -0.001 0.000 0.330 88 F C -0.623 175.320 175.800 0.239 0.000 1.056 88 F CA -0.997 57.145 58.000 0.238 0.000 0.964 88 F CB 1.843 40.943 39.000 0.166 0.000 1.258 88 F HN 0.392 nan 8.300 nan 0.000 0.484 89 L N 3.077 124.496 121.223 0.326 0.000 2.666 89 L HA 0.504 4.843 4.340 -0.001 0.000 0.258 89 L C -1.402 175.531 176.870 0.104 0.000 0.991 89 L CA -0.232 54.706 54.840 0.162 0.000 0.916 89 L CB 0.375 42.512 42.059 0.130 0.000 1.199 89 L HN 0.375 nan 8.230 nan 0.000 0.439 90 I N 3.307 123.918 120.570 0.069 0.000 2.752 90 I HA 0.542 4.712 4.170 -0.001 0.000 0.287 90 I C 1.306 177.413 176.117 -0.017 0.000 1.188 90 I CA 0.965 62.277 61.300 0.021 0.000 1.427 90 I CB 0.683 38.682 38.000 -0.002 0.000 1.365 90 I HN 0.704 nan 8.210 nan 0.000 0.585 91 G N 3.820 112.593 108.800 -0.045 0.000 2.788 91 G HA2 0.456 4.415 3.960 -0.001 0.000 0.293 91 G HA3 0.456 4.415 3.960 -0.001 0.000 0.293 91 G C 0.312 175.177 174.900 -0.058 0.000 1.305 91 G CA -0.667 44.401 45.100 -0.054 0.000 1.005 91 G HN 0.544 nan 8.290 nan 0.000 0.496 92 K N -0.073 120.296 120.400 -0.053 0.000 1.988 92 K HA -0.092 4.228 4.320 -0.001 0.000 0.221 92 K C 0.902 177.472 176.600 -0.051 0.000 1.053 92 K CA 1.368 57.628 56.287 -0.046 0.000 0.959 92 K CB -0.276 32.200 32.500 -0.040 0.000 0.728 92 K HN 0.555 nan 8.250 nan 0.000 0.447 93 E N 1.909 122.068 120.200 -0.068 0.000 2.458 93 E HA -0.024 4.326 4.350 -0.001 0.000 0.264 93 E C -2.232 174.318 176.600 -0.085 0.000 1.097 93 E CA -1.181 55.174 56.400 -0.076 0.000 0.973 93 E CB -0.065 29.568 29.700 -0.113 0.000 0.963 93 E HN 0.185 nan 8.360 nan 0.000 0.451 94 P HA 0.016 nan 4.420 nan 0.000 0.276 94 P C 0.688 177.920 177.300 -0.113 0.000 1.244 94 P CA -0.399 62.690 63.100 -0.018 0.000 0.801 94 P CB 0.799 32.583 31.700 0.140 0.000 1.006 95 L N 1.829 122.986 121.223 -0.111 0.000 2.042 95 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 95 L C 2.644 179.423 176.870 -0.152 0.000 1.076 95 L CA 2.233 56.918 54.840 -0.257 0.000 0.749 95 L CB -2.494 39.521 42.059 -0.073 0.000 0.893 95 L HN 0.530 nan 8.230 nan 0.000 0.432 96 Y N 1.023 121.287 120.300 -0.061 0.000 2.348 96 Y HA -0.291 4.259 4.550 -0.001 0.000 0.285 96 Y C 2.318 178.216 175.900 -0.003 0.000 1.173 96 Y CA 1.819 59.920 58.100 0.001 0.000 1.263 96 Y CB -1.121 37.339 38.460 0.000 0.000 0.974 96 Y HN 0.128 nan 8.280 nan 0.000 0.547 97 T N -0.058 114.119 114.554 -0.629 0.000 2.614 97 T HA 0.284 4.634 4.350 -0.001 0.000 0.263 97 T C 1.018 175.530 174.700 -0.313 0.000 1.055 97 T CA 1.529 63.254 62.100 -0.625 0.000 1.162 97 T CB -0.894 67.725 68.868 -0.415 0.000 0.863 97 T HN 0.721 nan 8.240 nan 0.000 0.414 98 G N -0.624 108.014 108.800 -0.269 0.000 2.323 98 G HA2 0.475 4.434 3.960 -0.001 0.000 0.291 98 G HA3 0.475 4.434 3.960 -0.001 0.000 0.291 98 G C -2.107 172.653 174.900 -0.233 0.000 1.278 98 G CA -0.995 44.058 45.100 -0.079 0.000 0.860 98 G HN 0.165 nan 8.290 nan 0.000 0.504 99 F N -0.610 119.317 119.950 -0.038 0.000 2.664 99 F HA 0.741 5.268 4.527 -0.001 0.000 0.317 99 F C -0.141 175.628 175.800 -0.051 0.000 1.108 99 F CA -0.940 57.044 58.000 -0.027 0.000 0.957 99 F CB 2.522 41.533 39.000 0.018 0.000 1.365 99 F HN 0.053 nan 8.300 nan 0.000 0.475 100 K N 2.862 123.354 120.400 0.153 0.000 2.592 100 K HA 0.475 4.795 4.320 -0.001 0.000 0.212 100 K C -1.040 175.638 176.600 0.130 0.000 1.013 100 K CA -0.005 56.292 56.287 0.018 0.000 1.034 100 K CB 1.009 33.408 32.500 -0.169 0.000 1.292 100 K HN 0.508 nan 8.250 nan 0.000 0.521 101 I N 2.712 123.391 120.570 0.182 0.000 2.499 101 I HA 0.373 4.543 4.170 -0.001 0.000 0.296 101 I C 0.155 176.327 176.117 0.092 0.000 0.992 101 I CA -0.883 60.483 61.300 0.110 0.000 1.297 101 I CB 0.987 39.016 38.000 0.048 0.000 1.410 101 I HN 0.157 nan 8.210 nan 0.000 0.507 102 L N 4.687 125.899 121.223 -0.017 0.000 2.376 102 L HA 0.618 4.958 4.340 -0.001 0.000 0.275 102 L C 0.047 176.827 176.870 -0.150 0.000 0.987 102 L CA -0.395 54.361 54.840 -0.141 0.000 0.828 102 L CB 1.854 43.792 42.059 -0.202 0.000 1.249 102 L HN 0.728 nan 8.230 nan 0.000 0.409 103 G N 2.174 110.869 108.800 -0.175 0.000 2.481 103 G HA2 0.887 4.847 3.960 -0.001 0.000 0.315 103 G HA3 0.887 4.847 3.960 -0.001 0.000 0.315 103 G C -1.404 173.421 174.900 -0.125 0.000 1.231 103 G CA -0.418 44.599 45.100 -0.138 0.000 0.968 103 G HN 0.774 nan 8.290 nan 0.000 0.482 104 A N 0.749 123.519 122.820 -0.083 0.000 2.590 104 A HA 0.642 4.962 4.320 -0.001 0.000 0.296 104 A C -0.979 176.583 177.584 -0.037 0.000 1.050 104 A CA -0.820 51.169 52.037 -0.079 0.000 0.697 104 A CB 0.658 19.597 19.000 -0.102 0.000 1.277 104 A HN 1.731 nan 8.150 nan 0.000 0.411 105 H N -0.227 118.823 119.070 -0.033 0.000 2.467 105 H HA 0.699 5.254 4.556 -0.000 0.000 0.331 105 H C 0.505 175.823 175.328 -0.017 0.000 1.120 105 H CA -0.319 55.714 56.048 -0.025 0.000 1.270 105 H CB 0.629 30.379 29.762 -0.021 0.000 1.466 105 H HN 0.679 nan 8.280 nan 0.000 0.504 106 I N -1.170 119.443 120.570 0.072 0.000 3.968 106 I HA 0.149 4.318 4.170 -0.001 0.000 0.328 106 I C -0.331 175.837 176.117 0.084 0.000 1.290 106 I CA -0.513 60.793 61.300 0.011 0.000 1.163 106 I CB -0.105 37.886 38.000 -0.015 0.000 1.024 106 I HN 0.491 nan 8.210 nan 0.000 0.413 107 D N 1.605 122.136 120.400 0.218 0.000 2.354 107 D HA 0.405 5.044 4.640 -0.001 0.000 0.247 107 D C -0.395 176.039 176.300 0.222 0.000 1.138 107 D CA -0.216 53.902 54.000 0.196 0.000 0.958 107 D CB 1.714 42.640 40.800 0.209 0.000 1.144 107 D HN 0.068 nan 8.370 nan 0.000 0.458 108 S N -0.248 115.553 115.700 0.169 0.000 2.537 108 S HA 0.458 4.927 4.470 -0.001 0.000 0.270 108 S C -2.773 171.901 174.600 0.124 0.000 1.142 108 S CA -1.049 57.186 58.200 0.059 0.000 0.870 108 S CB 2.097 65.212 63.200 -0.141 0.000 1.112 108 S HN 0.464 nan 8.310 nan 0.000 0.466 109 P HA 0.280 nan 4.420 nan 0.000 0.265 109 P C -0.745 176.672 177.300 0.195 0.000 1.187 109 P CA 0.020 63.081 63.100 -0.065 0.000 0.766 109 P CB 0.201 31.703 31.700 -0.329 0.000 0.820 110 R N 1.272 121.816 120.500 0.072 0.000 2.780 110 R HA 0.551 4.891 4.340 -0.001 0.000 0.280 110 R C -1.158 175.011 176.300 -0.218 0.000 1.016 110 R CA -0.981 55.067 56.100 -0.085 0.000 0.854 110 R CB -0.132 30.301 30.300 0.221 0.000 1.293 110 R HN 0.189 nan 8.270 nan 0.000 0.483 111 L N 0.618 121.683 121.223 -0.263 0.000 2.375 111 L HA 0.734 5.074 4.340 -0.001 0.000 0.268 111 L C -0.823 176.035 176.870 -0.020 0.000 1.058 111 L CA -0.764 54.008 54.840 -0.113 0.000 0.803 111 L CB 1.284 43.295 42.059 -0.081 0.000 1.212 111 L HN 0.876 nan 8.230 nan 0.000 0.451 112 D N 0.747 121.150 120.400 0.005 0.000 2.726 112 D HA 0.244 4.884 4.640 -0.001 0.000 0.203 112 D C -0.669 175.625 176.300 -0.010 0.000 1.297 112 D CA -0.620 53.370 54.000 -0.017 0.000 0.863 112 D CB 0.454 41.220 40.800 -0.057 0.000 1.669 112 D HN 0.305 nan 8.370 nan 0.000 0.561 113 L N 1.206 122.408 121.223 -0.035 0.000 2.714 113 L HA -0.104 4.236 4.340 -0.001 0.000 0.301 113 L C 1.462 178.302 176.870 -0.049 0.000 1.248 113 L CA 0.432 55.236 54.840 -0.059 0.000 0.885 113 L CB -0.077 41.913 42.059 -0.115 0.000 1.143 113 L HN 0.303 nan 8.230 nan 0.000 0.500 114 K N 2.033 122.405 120.400 -0.046 0.000 2.462 114 K HA 0.048 4.368 4.320 -0.001 0.000 0.257 114 K C 1.108 177.677 176.600 -0.052 0.000 1.062 114 K CA -0.629 55.633 56.287 -0.043 0.000 0.923 114 K CB 0.230 32.716 32.500 -0.022 0.000 1.210 114 K HN 0.549 nan 8.250 nan 0.000 0.502 115 Q N 0.648 120.425 119.800 -0.038 0.000 2.230 115 Q HA -0.048 4.292 4.340 -0.001 0.000 0.202 115 Q C -0.065 175.941 176.000 0.010 0.000 0.963 115 Q CA 1.094 56.894 55.803 -0.006 0.000 0.866 115 Q CB 0.105 28.836 28.738 -0.011 0.000 0.931 115 Q HN 0.419 nan 8.270 nan 0.000 0.452 116 N N 0.431 119.112 118.700 -0.031 0.000 2.723 116 N HA 0.131 4.871 4.740 -0.001 0.000 0.290 116 N C -2.048 173.406 175.510 -0.092 0.000 1.882 116 N CA -0.784 52.243 53.050 -0.038 0.000 0.851 116 N CB 1.231 39.719 38.487 0.000 0.000 1.234 116 N HN 0.093 nan 8.380 nan 0.000 0.491 117 P HA -0.103 nan 4.420 nan 0.000 0.217 117 P C 0.656 177.877 177.300 -0.132 0.000 1.150 117 P CA 0.397 63.375 63.100 -0.203 0.000 0.832 117 P CB 0.755 32.233 31.700 -0.369 0.000 0.787 118 L N 1.435 122.484 121.223 -0.290 0.000 2.369 118 L HA 0.226 4.565 4.340 -0.001 0.000 0.279 118 L C -0.336 176.569 176.870 0.059 0.000 1.108 118 L CA -0.571 54.179 54.840 -0.149 0.000 0.852 118 L CB -0.812 41.159 42.059 -0.146 0.000 1.169 118 L HN 0.062 nan 8.230 nan 0.000 0.452 119 Y N 2.131 122.399 120.300 -0.053 0.000 2.609 119 Y HA 0.628 5.177 4.550 -0.001 0.000 0.336 119 Y C -1.325 174.575 175.900 -0.001 0.000 1.129 119 Y CA -1.234 56.855 58.100 -0.019 0.000 1.040 119 Y CB 1.072 39.517 38.460 -0.025 0.000 1.310 119 Y HN 0.608 nan 8.280 nan 0.000 0.460 120 E N 2.322 122.551 120.200 0.049 0.000 2.185 120 E HA 0.212 4.561 4.350 -0.001 0.000 0.261 120 E C -1.983 174.680 176.600 0.105 0.000 0.879 120 E CA -0.627 55.748 56.400 -0.041 0.000 0.756 120 E CB 1.236 30.942 29.700 0.010 0.000 1.152 120 E HN 0.772 nan 8.360 nan 0.000 0.416 121 D N 3.719 124.158 120.400 0.066 0.000 2.481 121 D HA 0.146 4.785 4.640 -0.001 0.000 0.246 121 D C -1.130 175.211 176.300 0.068 0.000 1.109 121 D CA -0.206 53.881 54.000 0.145 0.000 0.845 121 D CB 1.243 42.216 40.800 0.288 0.000 1.160 121 D HN 0.533 nan 8.370 nan 0.000 0.534 122 T N 4.685 119.273 114.554 0.057 0.000 2.781 122 T HA -0.166 4.184 4.350 -0.001 0.000 0.476 122 T C 0.333 175.047 174.700 0.024 0.000 0.785 122 T CA 0.835 62.957 62.100 0.037 0.000 2.497 122 T CB -0.756 68.135 68.868 0.037 0.000 1.663 122 T HN 0.763 nan 8.240 nan 0.000 0.547 123 D N -1.341 119.072 120.400 0.021 0.000 4.508 123 D HA -0.266 4.374 4.640 -0.001 0.000 0.178 123 D C 1.105 177.407 176.300 0.004 0.000 0.644 123 D CA 1.810 55.818 54.000 0.015 0.000 1.244 123 D CB -1.326 39.482 40.800 0.013 0.000 0.727 123 D HN 0.854 nan 8.370 nan 0.000 0.495 124 L N 0.073 121.295 121.223 -0.003 0.000 2.517 124 L HA 0.367 4.707 4.340 -0.001 0.000 0.294 124 L C 0.472 177.305 176.870 -0.061 0.000 1.264 124 L CA 0.284 55.112 54.840 -0.021 0.000 0.839 124 L CB -0.057 41.993 42.059 -0.016 0.000 1.098 124 L HN 0.423 nan 8.230 nan 0.000 0.525 125 A N 2.708 125.475 122.820 -0.089 0.000 2.304 125 A HA 0.746 5.066 4.320 -0.001 0.000 0.314 125 A C -0.248 177.174 177.584 -0.271 0.000 1.187 125 A CA -0.711 51.211 52.037 -0.192 0.000 0.810 125 A CB 1.282 20.210 19.000 -0.121 0.000 1.183 125 A HN 0.754 nan 8.150 nan 0.000 0.487 126 M N 0.844 120.100 119.600 -0.573 0.000 2.278 126 M HA 0.657 5.136 4.480 -0.001 0.000 0.227 126 M C -0.829 175.196 176.300 -0.459 0.000 1.138 126 M CA -0.504 54.495 55.300 -0.502 0.000 1.014 126 M CB 0.625 32.929 32.600 -0.494 0.000 1.289 126 M HN 0.504 nan 8.290 nan 0.000 0.567 127 L N 1.062 122.175 121.223 -0.184 0.000 2.555 127 L HA 0.343 4.682 4.340 -0.001 0.000 0.264 127 L C -1.017 175.900 176.870 0.078 0.000 0.972 127 L CA -0.296 54.500 54.840 -0.074 0.000 0.876 127 L CB 1.372 43.354 42.059 -0.127 0.000 1.216 127 L HN 0.501 nan 8.230 nan 0.000 0.415 128 E N 1.838 122.145 120.200 0.178 0.000 2.437 128 E HA 0.325 4.674 4.350 -0.001 0.000 0.263 128 E C 0.121 176.749 176.600 0.045 0.000 1.030 128 E CA 0.314 56.788 56.400 0.123 0.000 0.934 128 E CB 0.751 30.485 29.700 0.056 0.000 0.943 128 E HN 0.666 nan 8.360 nan 0.000 0.444 129 T N -0.995 113.596 114.554 0.063 0.000 2.716 129 T HA 0.445 4.795 4.350 -0.001 0.000 0.286 129 T C -0.577 174.206 174.700 0.138 0.000 1.052 129 T CA -0.808 61.334 62.100 0.070 0.000 1.024 129 T CB 2.085 70.990 68.868 0.062 0.000 1.349 129 T HN 0.531 nan 8.240 nan 0.000 0.525 130 H N 0.986 120.070 119.070 0.024 0.000 3.225 130 H HA 0.191 4.747 4.556 -0.001 0.000 0.338 130 H C -1.320 174.009 175.328 0.001 0.000 1.433 130 H CA -0.811 55.253 56.048 0.026 0.000 1.648 130 H CB 0.064 29.802 29.762 -0.039 0.000 2.064 130 H HN 0.816 nan 8.280 nan 0.000 0.587 131 Y N 3.329 123.604 120.300 -0.042 0.000 2.861 131 Y HA 0.228 4.778 4.550 -0.001 0.000 0.344 131 Y C -1.096 174.852 175.900 0.080 0.000 1.272 131 Y CA -0.244 57.816 58.100 -0.066 0.000 1.502 131 Y CB 0.001 38.357 38.460 -0.172 0.000 1.333 131 Y HN 0.474 nan 8.280 nan 0.000 0.634 132 Y N 2.605 122.805 120.300 -0.166 0.000 2.442 132 Y HA 0.568 5.118 4.550 -0.001 0.000 0.344 132 Y C 0.584 176.390 175.900 -0.156 0.000 0.976 132 Y CA -0.682 57.300 58.100 -0.196 0.000 1.040 132 Y CB 1.949 40.332 38.460 -0.128 0.000 1.228 132 Y HN 1.145 nan 8.280 nan 0.000 0.451 133 G N 2.282 110.540 108.800 -0.904 0.000 2.234 133 G HA2 0.027 3.987 3.960 -0.001 0.000 0.235 133 G HA3 0.027 3.987 3.960 -0.001 0.000 0.235 133 G C 0.701 175.372 174.900 -0.382 0.000 0.997 133 G CA 0.172 44.780 45.100 -0.821 0.000 0.623 133 G HN 2.186 nan 8.290 nan 0.000 0.514 134 G N -0.329 108.379 108.800 -0.153 0.000 2.643 134 G HA2 0.104 4.064 3.960 -0.001 0.000 0.280 134 G HA3 0.104 4.064 3.960 -0.001 0.000 0.280 134 G C 0.616 175.484 174.900 -0.053 0.000 1.120 134 G CA 0.376 45.487 45.100 0.019 0.000 1.165 134 G HN 1.915 nan 8.290 nan 0.000 0.540 135 I N -1.885 118.597 120.570 -0.148 0.000 3.428 135 I HA 0.366 4.536 4.170 -0.001 0.000 0.286 135 I C 2.059 177.967 176.117 -0.348 0.000 1.287 135 I CA 0.308 61.480 61.300 -0.213 0.000 1.396 135 I CB -0.197 37.543 38.000 -0.433 0.000 1.062 135 I HN 0.252 nan 8.210 nan 0.000 0.471 136 K N 1.485 121.575 120.400 -0.516 0.000 4.460 136 K HA -0.308 4.012 4.320 -0.001 0.000 0.286 136 K C 0.527 176.728 176.600 -0.664 0.000 0.773 136 K CA 2.345 58.284 56.287 -0.580 0.000 1.065 136 K CB -1.279 31.097 32.500 -0.206 0.000 1.517 136 K HN 0.577 nan 8.250 nan 0.000 0.679 137 K N 1.091 121.288 120.400 -0.338 0.000 2.228 137 K HA 0.031 4.351 4.320 -0.001 0.000 0.284 137 K C -0.244 176.273 176.600 -0.138 0.000 1.088 137 K CA 0.019 56.216 56.287 -0.149 0.000 0.941 137 K CB -0.096 32.387 32.500 -0.028 0.000 1.158 137 K HN 0.222 nan 8.250 nan 0.000 0.438 138 Y N 1.331 121.615 120.300 -0.026 0.000 2.550 138 Y HA -0.036 4.514 4.550 -0.001 0.000 0.351 138 Y C 0.551 176.528 175.900 0.129 0.000 1.160 138 Y CA -0.097 57.996 58.100 -0.010 0.000 1.337 138 Y CB -0.139 38.248 38.460 -0.121 0.000 1.196 138 Y HN 0.415 nan 8.280 nan 0.000 0.498 139 Q N -0.876 119.082 119.800 0.262 0.000 3.170 139 Q HA 0.032 4.372 4.340 -0.001 0.000 0.346 139 Q C -0.235 175.916 176.000 0.252 0.000 1.333 139 Q CA 0.154 56.081 55.803 0.207 0.000 0.958 139 Q CB -0.609 28.202 28.738 0.122 0.000 1.600 139 Q HN 0.536 nan 8.270 nan 0.000 0.482 140 W N -0.469 120.873 121.300 0.070 0.000 2.991 140 W HA 0.198 4.858 4.660 -0.000 0.000 0.391 140 W C 0.742 177.307 176.519 0.077 0.000 1.054 140 W CA -0.355 57.032 57.345 0.072 0.000 1.856 140 W CB 0.390 29.889 29.460 0.064 0.000 1.132 140 W HN 0.172 nan 8.180 nan 0.000 0.601 141 V N -2.257 117.801 119.914 0.241 0.000 4.510 141 V HA 0.033 4.153 4.120 -0.001 0.000 0.153 141 V C 1.870 178.035 176.094 0.120 0.000 1.194 141 V CA 1.301 63.703 62.300 0.169 0.000 1.217 141 V CB -1.555 30.344 31.823 0.126 0.000 1.157 141 V HN 0.047 nan 8.190 nan 0.000 0.363 142 T N 2.086 116.692 114.554 0.087 0.000 2.708 142 T HA -0.255 4.095 4.350 -0.001 0.000 0.227 142 T C 0.880 175.616 174.700 0.061 0.000 1.277 142 T CA 2.574 64.712 62.100 0.064 0.000 1.075 142 T CB -1.228 67.667 68.868 0.045 0.000 0.791 142 T HN 0.924 nan 8.240 nan 0.000 0.495 143 L N 1.950 123.208 121.223 0.058 0.000 2.506 143 L HA 0.289 4.629 4.340 -0.001 0.000 0.281 143 L C -2.773 174.143 176.870 0.077 0.000 1.228 143 L CA -1.679 53.199 54.840 0.063 0.000 0.850 143 L CB -1.129 40.976 42.059 0.077 0.000 1.110 143 L HN -0.018 nan 8.230 nan 0.000 0.496 144 P HA 0.273 nan 4.420 nan 0.000 0.267 144 P C -0.708 176.652 177.300 0.100 0.000 1.205 144 P CA -0.025 63.128 63.100 0.089 0.000 0.765 144 P CB 0.742 32.490 31.700 0.080 0.000 0.828 145 L N 2.895 124.200 121.223 0.137 0.000 2.319 145 L HA 0.800 5.140 4.340 -0.001 0.000 0.267 145 L C 0.227 177.241 176.870 0.239 0.000 1.011 145 L CA -0.748 54.184 54.840 0.153 0.000 0.818 145 L CB 1.432 43.608 42.059 0.196 0.000 1.316 145 L HN 0.337 nan 8.230 nan 0.000 0.432 146 A N 2.145 125.080 122.820 0.191 0.000 2.413 146 A HA 0.872 5.191 4.320 -0.001 0.000 0.307 146 A C -0.913 176.803 177.584 0.220 0.000 1.087 146 A CA -0.486 51.705 52.037 0.257 0.000 0.750 146 A CB 0.994 20.139 19.000 0.242 0.000 1.296 146 A HN 0.563 nan 8.150 nan 0.000 0.423 147 I N 1.685 122.345 120.570 0.150 0.000 2.359 147 I HA 0.467 4.637 4.170 -0.001 0.000 0.294 147 I C -0.021 176.136 176.117 0.068 0.000 0.987 147 I CA -0.314 61.013 61.300 0.045 0.000 1.225 147 I CB 1.343 39.240 38.000 -0.173 0.000 1.366 147 I HN 0.777 nan 8.210 nan 0.000 0.466 148 H N 2.658 121.700 119.070 -0.047 0.000 3.436 148 H HA 0.863 5.419 4.556 -0.001 0.000 0.312 148 H C 0.384 175.683 175.328 -0.049 0.000 1.675 148 H CA 0.050 56.078 56.048 -0.034 0.000 1.361 148 H CB 1.106 30.852 29.762 -0.027 0.000 1.731 148 H HN 0.794 nan 8.280 nan 0.000 0.732 149 G N -0.966 107.899 108.800 0.108 0.000 2.548 149 G HA2 0.114 4.074 3.960 -0.001 0.000 0.208 149 G HA3 0.114 4.074 3.960 -0.001 0.000 0.208 149 G C -1.335 173.551 174.900 -0.023 0.000 1.308 149 G CA -0.271 44.841 45.100 0.019 0.000 0.924 149 G HN 0.958 nan 8.290 nan 0.000 0.540 150 V N -0.253 119.634 119.914 -0.046 0.000 3.012 150 V HA 0.780 4.900 4.120 -0.001 0.000 0.307 150 V C -0.660 175.381 176.094 -0.089 0.000 1.166 150 V CA -0.815 61.445 62.300 -0.066 0.000 0.974 150 V CB 1.829 33.626 31.823 -0.042 0.000 1.040 150 V HN 1.052 nan 8.190 nan 0.000 0.428 151 I N 5.262 125.757 120.570 -0.126 0.000 2.474 151 I HA 0.577 4.747 4.170 -0.001 0.000 0.294 151 I C -0.805 175.245 176.117 -0.111 0.000 1.005 151 I CA -1.071 60.140 61.300 -0.148 0.000 1.113 151 I CB 2.103 39.948 38.000 -0.260 0.000 1.289 151 I HN 0.320 nan 8.210 nan 0.000 0.436 152 V N 6.093 125.951 119.914 -0.092 0.000 2.357 152 V HA 0.309 4.429 4.120 -0.001 0.000 0.284 152 V C 0.305 176.357 176.094 -0.070 0.000 1.018 152 V CA -0.993 61.267 62.300 -0.066 0.000 0.841 152 V CB 1.288 33.084 31.823 -0.046 0.000 0.991 152 V HN 0.601 nan 8.190 nan 0.000 0.437 153 K N 3.069 123.433 120.400 -0.060 0.000 2.230 153 K HA 0.127 4.447 4.320 -0.001 0.000 0.253 153 K C 1.249 177.825 176.600 -0.040 0.000 1.008 153 K CA -0.232 56.022 56.287 -0.054 0.000 0.910 153 K CB 0.966 33.443 32.500 -0.039 0.000 0.994 153 K HN 0.535 nan 8.250 nan 0.000 0.495 154 K N 1.430 121.809 120.400 -0.035 0.000 2.152 154 K HA -0.190 4.130 4.320 -0.001 0.000 0.206 154 K C 0.954 177.543 176.600 -0.018 0.000 1.048 154 K CA 2.089 58.361 56.287 -0.024 0.000 0.933 154 K CB 0.011 32.499 32.500 -0.020 0.000 0.721 154 K HN 0.598 nan 8.250 nan 0.000 0.447 155 D N -1.495 118.895 120.400 -0.017 0.000 2.348 155 D HA -0.040 4.600 4.640 -0.001 0.000 0.216 155 D C 1.139 177.432 176.300 -0.012 0.000 0.970 155 D CA 1.124 55.116 54.000 -0.012 0.000 0.889 155 D CB 0.050 40.843 40.800 -0.011 0.000 0.912 155 D HN 0.402 nan 8.370 nan 0.000 0.524 156 G N -1.011 107.779 108.800 -0.016 0.000 2.184 156 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.206 156 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.206 156 G C 0.273 175.164 174.900 -0.014 0.000 0.995 156 G CA 0.078 45.169 45.100 -0.014 0.000 0.651 156 G HN 0.414 nan 8.290 nan 0.000 0.511 157 T N 1.693 116.238 114.554 -0.015 0.000 2.817 157 T HA 0.441 4.790 4.350 -0.001 0.000 0.295 157 T C 0.789 175.478 174.700 -0.018 0.000 0.958 157 T CA 0.346 62.439 62.100 -0.012 0.000 1.157 157 T CB 0.998 69.861 68.868 -0.009 0.000 0.898 157 T HN 0.294 nan 8.240 nan 0.000 0.536 158 I N 4.734 125.296 120.570 -0.012 0.000 2.301 158 I HA 0.239 4.409 4.170 -0.001 0.000 0.292 158 I C 0.430 176.542 176.117 -0.009 0.000 1.046 158 I CA -0.674 60.616 61.300 -0.017 0.000 1.282 158 I CB 0.791 38.784 38.000 -0.012 0.000 1.409 158 I HN 0.387 nan 8.210 nan 0.000 0.484 159 V N 4.547 124.448 119.914 -0.021 0.000 2.427 159 V HA 0.522 4.642 4.120 -0.001 0.000 0.286 159 V C -0.199 175.888 176.094 -0.012 0.000 1.034 159 V CA -0.737 61.568 62.300 0.008 0.000 0.893 159 V CB 1.469 33.303 31.823 0.020 0.000 0.982 159 V HN 0.573 nan 8.190 nan 0.000 0.452 160 N N 3.407 122.128 118.700 0.035 0.000 2.455 160 N HA 0.577 5.316 4.740 -0.001 0.000 0.280 160 N C -0.774 174.765 175.510 0.049 0.000 1.055 160 N CA -0.274 52.787 53.050 0.019 0.000 0.961 160 N CB 2.056 40.558 38.487 0.025 0.000 1.121 160 N HN 0.662 nan 8.380 nan 0.000 0.476 161 V N 1.100 120.995 119.914 -0.030 0.000 2.495 161 V HA 0.416 4.535 4.120 -0.001 0.000 0.298 161 V C -0.189 175.858 176.094 -0.079 0.000 1.031 161 V CA -0.691 61.588 62.300 -0.035 0.000 0.871 161 V CB 1.765 33.475 31.823 -0.188 0.000 0.988 161 V HN 0.839 nan 8.190 nan 0.000 0.432 162 C N 5.967 125.224 119.300 -0.072 0.000 3.354 162 C HA 0.592 5.052 4.460 -0.001 0.000 0.314 162 C C -0.792 174.124 174.990 -0.124 0.000 1.019 162 C CA -0.218 58.642 59.018 -0.265 0.000 1.293 162 C CB -0.432 27.152 27.740 -0.261 0.000 1.747 162 C HN 0.679 nan 8.230 nan 0.000 0.580 163 V N 4.148 124.032 119.914 -0.049 0.000 2.513 163 V HA 0.869 4.989 4.120 -0.001 0.000 0.299 163 V C 1.132 177.325 176.094 0.165 0.000 1.035 163 V CA 0.836 63.201 62.300 0.109 0.000 0.889 163 V CB 1.474 33.453 31.823 0.260 0.000 0.988 163 V HN 1.211 nan 8.190 nan 0.000 0.440 164 G N 2.967 111.852 108.800 0.142 0.000 2.179 164 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.220 164 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.220 164 G C 0.559 175.517 174.900 0.097 0.000 0.990 164 G CA 0.240 45.423 45.100 0.138 0.000 0.646 164 G HN 0.588 nan 8.290 nan 0.000 0.517 165 E N 0.731 120.970 120.200 0.065 0.000 2.099 165 E HA 0.070 4.420 4.350 -0.001 0.000 0.191 165 E C 0.715 177.341 176.600 0.044 0.000 0.962 165 E CA 0.264 56.702 56.400 0.063 0.000 0.826 165 E CB -0.074 29.655 29.700 0.049 0.000 0.788 165 E HN 0.547 nan 8.360 nan 0.000 0.461 166 D N 2.021 122.438 120.400 0.028 0.000 2.399 166 D HA -0.036 4.604 4.640 -0.001 0.000 0.241 166 D C 0.507 176.820 176.300 0.023 0.000 1.133 166 D CA 0.144 54.156 54.000 0.022 0.000 0.890 166 D CB 0.760 41.567 40.800 0.013 0.000 1.201 166 D HN -0.024 nan 8.370 nan 0.000 0.432 167 D N 0.910 121.322 120.400 0.021 0.000 2.384 167 D HA -0.111 4.528 4.640 -0.001 0.000 0.222 167 D C 0.730 177.035 176.300 0.009 0.000 0.976 167 D CA 0.781 54.792 54.000 0.018 0.000 0.915 167 D CB 0.262 41.074 40.800 0.019 0.000 0.896 167 D HN 0.315 nan 8.370 nan 0.000 0.523 168 N N 0.525 119.229 118.700 0.006 0.000 2.184 168 N HA -0.005 4.734 4.740 -0.001 0.000 0.206 168 N C -0.147 175.361 175.510 -0.004 0.000 1.151 168 N CA -0.043 53.006 53.050 -0.001 0.000 0.878 168 N CB 1.054 39.540 38.487 -0.001 0.000 1.014 168 N HN 0.115 nan 8.380 nan 0.000 0.512 169 D N 2.160 122.562 120.400 0.003 0.000 2.304 169 D HA 0.221 4.861 4.640 -0.001 0.000 0.247 169 D C -1.796 174.491 176.300 -0.021 0.000 1.089 169 D CA -0.968 53.037 54.000 0.007 0.000 0.910 169 D CB 1.443 42.263 40.800 0.034 0.000 1.199 169 D HN 0.098 nan 8.370 nan 0.000 0.426 170 P HA 0.128 nan 4.420 nan 0.000 0.274 170 P C -0.359 176.789 177.300 -0.252 0.000 1.256 170 P CA -0.409 62.589 63.100 -0.170 0.000 0.795 170 P CB 0.913 32.481 31.700 -0.220 0.000 1.038 171 V N -2.930 116.746 119.914 -0.397 0.000 3.181 171 V HA 0.756 4.876 4.120 -0.001 0.000 0.314 171 V C -0.611 175.026 176.094 -0.761 0.000 1.173 171 V CA -0.786 61.313 62.300 -0.335 0.000 1.052 171 V CB 1.293 33.062 31.823 -0.089 0.000 1.123 171 V HN 0.394 nan 8.190 nan 0.000 0.454 172 F N -0.997 118.978 119.950 0.041 0.000 2.675 172 F HA 1.013 5.539 4.527 -0.001 0.000 0.324 172 F C 0.580 176.411 175.800 0.052 0.000 1.106 172 F CA 0.018 58.043 58.000 0.042 0.000 0.970 172 F CB 2.153 41.180 39.000 0.044 0.000 1.385 172 F HN 1.087 nan 8.300 nan 0.000 0.489 173 G N -0.355 108.598 108.800 0.256 0.000 2.368 173 G HA2 0.500 4.460 3.960 -0.001 0.000 0.293 173 G HA3 0.500 4.460 3.960 -0.001 0.000 0.293 173 G C -2.555 172.437 174.900 0.153 0.000 1.467 173 G CA -0.728 44.479 45.100 0.178 0.000 0.804 173 G HN 0.497 nan 8.290 nan 0.000 0.535 174 V N 1.262 121.262 119.914 0.144 0.000 2.427 174 V HA 0.633 4.753 4.120 -0.001 0.000 0.286 174 V C 0.896 177.048 176.094 0.097 0.000 1.034 174 V CA -0.184 62.190 62.300 0.124 0.000 0.893 174 V CB 1.195 33.105 31.823 0.145 0.000 0.982 174 V HN 1.153 nan 8.190 nan 0.000 0.452 175 S N 2.841 118.587 115.700 0.077 0.000 2.645 175 S HA 0.656 5.126 4.470 -0.001 0.000 0.266 175 S C -0.704 173.928 174.600 0.054 0.000 1.258 175 S CA -0.552 57.684 58.200 0.060 0.000 0.990 175 S CB 1.685 64.915 63.200 0.051 0.000 0.967 175 S HN 0.819 nan 8.310 nan 0.000 0.556 176 D N -0.554 119.872 120.400 0.044 0.000 2.937 176 D HA 0.321 4.961 4.640 -0.001 0.000 0.215 176 D C -0.363 175.954 176.300 0.029 0.000 1.274 176 D CA -0.616 53.405 54.000 0.036 0.000 0.869 176 D CB 0.864 41.688 40.800 0.040 0.000 1.675 176 D HN 0.658 nan 8.370 nan 0.000 0.538 177 I N 2.455 123.039 120.570 0.024 0.000 3.017 177 I HA -0.017 4.153 4.170 -0.001 0.000 0.310 177 I C 1.057 177.185 176.117 0.019 0.000 1.220 177 I CA -0.163 61.152 61.300 0.024 0.000 1.450 177 I CB -0.169 37.843 38.000 0.020 0.000 1.317 177 I HN 0.336 nan 8.210 nan 0.000 0.570 178 L N 4.976 126.218 121.223 0.031 0.000 2.467 178 L HA 0.186 4.526 4.340 -0.001 0.000 0.270 178 L C 1.493 178.343 176.870 -0.034 0.000 1.205 178 L CA -0.883 53.967 54.840 0.016 0.000 0.828 178 L CB 0.674 42.794 42.059 0.101 0.000 1.101 178 L HN 0.667 nan 8.230 nan 0.000 0.479 179 V N -1.037 118.792 119.914 -0.142 0.000 2.568 179 V HA -0.256 3.864 4.120 -0.001 0.000 0.253 179 V C 2.247 178.251 176.094 -0.149 0.000 1.072 179 V CA 1.707 63.906 62.300 -0.168 0.000 1.084 179 V CB -1.479 30.201 31.823 -0.237 0.000 0.676 179 V HN 0.971 nan 8.190 nan 0.000 0.469 180 H N 0.357 119.433 119.070 0.009 0.000 2.422 180 H HA 0.009 4.564 4.556 -0.001 0.000 0.298 180 H C 1.547 176.880 175.328 0.007 0.000 1.098 180 H CA 2.033 58.086 56.048 0.008 0.000 1.315 180 H CB 0.084 29.851 29.762 0.007 0.000 1.382 180 H HN 0.462 nan 8.280 nan 0.000 0.523 181 L N -0.518 120.771 121.223 0.110 0.000 3.069 181 L HA 0.305 4.644 4.340 -0.001 0.000 0.271 181 L C 1.782 178.672 176.870 0.034 0.000 1.201 181 L CA 0.164 55.043 54.840 0.066 0.000 1.015 181 L CB 0.397 42.493 42.059 0.062 0.000 1.371 181 L HN 0.041 nan 8.230 nan 0.000 0.574 182 A N -1.249 121.582 122.820 0.019 0.000 2.259 182 A HA 0.021 4.340 4.320 -0.001 0.000 0.208 182 A C 2.287 179.874 177.584 0.005 0.000 1.201 182 A CA 0.994 53.035 52.037 0.006 0.000 0.824 182 A CB -0.267 18.729 19.000 -0.007 0.000 0.838 182 A HN 0.297 nan 8.150 nan 0.000 0.485 183 S N 0.356 116.062 115.700 0.011 0.000 2.368 183 S HA -0.273 4.197 4.470 -0.001 0.000 0.226 183 S C 1.814 176.418 174.600 0.008 0.000 1.044 183 S CA 2.076 60.282 58.200 0.010 0.000 1.062 183 S CB -0.289 62.921 63.200 0.016 0.000 0.931 183 S HN 0.705 nan 8.310 nan 0.000 0.440 184 E N 0.316 120.521 120.200 0.008 0.000 2.333 184 E HA -0.077 4.272 4.350 -0.001 0.000 0.198 184 E C 1.088 177.689 176.600 0.002 0.000 1.007 184 E CA 0.371 56.774 56.400 0.005 0.000 0.845 184 E CB 0.025 29.728 29.700 0.005 0.000 0.766 184 E HN 0.607 nan 8.360 nan 0.000 0.507 185 Q N 1.124 120.925 119.800 0.002 0.000 2.673 185 Q HA 0.125 4.464 4.340 -0.001 0.000 0.224 185 Q C 0.531 176.532 176.000 0.000 0.000 1.226 185 Q CA -0.215 55.588 55.803 -0.001 0.000 1.019 185 Q CB 0.183 28.920 28.738 -0.001 0.000 1.312 185 Q HN 0.393 nan 8.270 nan 0.000 0.566 186 L N -0.075 121.148 121.223 0.001 0.000 2.953 186 L HA 0.534 4.874 4.340 -0.001 0.000 0.258 186 L C 0.262 177.134 176.870 0.003 0.000 1.100 186 L CA -0.420 54.422 54.840 0.003 0.000 0.971 186 L CB 0.215 42.277 42.059 0.004 0.000 1.474 186 L HN 0.197 nan 8.230 nan 0.000 0.540 187 E N 3.099 123.300 120.200 0.000 0.000 2.465 187 E HA 0.070 4.420 4.350 -0.001 0.000 0.260 187 E C -0.510 176.090 176.600 0.000 0.000 0.980 187 E CA 0.291 56.690 56.400 -0.000 0.000 0.927 187 E CB 0.267 29.965 29.700 -0.003 0.000 0.934 187 E HN 0.105 nan 8.360 nan 0.000 0.459 188 K N 3.488 123.889 120.400 0.003 0.000 5.135 188 K HA -0.276 4.043 4.320 -0.001 0.000 0.556 188 K C 0.531 177.136 176.600 0.008 0.000 1.469 188 K CA 1.073 57.363 56.287 0.005 0.000 1.255 188 K CB -0.304 32.197 32.500 0.003 0.000 1.862 188 K HN 0.760 nan 8.250 nan 0.000 0.289 189 K N 2.321 122.729 120.400 0.013 0.000 2.209 189 K HA -0.116 4.204 4.320 -0.001 0.000 0.204 189 K C 1.951 178.566 176.600 0.026 0.000 1.048 189 K CA 1.394 57.693 56.287 0.019 0.000 0.940 189 K CB -0.044 32.467 32.500 0.018 0.000 0.729 189 K HN 0.607 nan 8.250 nan 0.000 0.451 190 A N 0.271 123.103 122.820 0.020 0.000 1.985 190 A HA -0.155 4.165 4.320 -0.001 0.000 0.223 190 A C 0.660 178.275 177.584 0.051 0.000 1.189 190 A CA 1.972 54.026 52.037 0.027 0.000 0.658 190 A CB -0.231 18.779 19.000 0.018 0.000 0.820 190 A HN 0.284 nan 8.150 nan 0.000 0.464 191 S N -3.059 112.659 115.700 0.031 0.000 2.354 191 S HA 0.363 4.833 4.470 -0.001 0.000 0.306 191 S C -0.349 174.231 174.600 -0.034 0.000 0.900 191 S CA -0.333 57.873 58.200 0.011 0.000 0.921 191 S CB 0.921 64.119 63.200 -0.003 0.000 1.209 191 S HN 0.367 nan 8.310 nan 0.000 0.433 192 K N 2.078 122.455 120.400 -0.038 0.000 2.562 192 K HA 0.502 4.822 4.320 -0.001 0.000 0.201 192 K C -1.075 175.486 176.600 -0.065 0.000 1.131 192 K CA 0.286 56.546 56.287 -0.045 0.000 1.059 192 K CB 1.046 33.535 32.500 -0.018 0.000 0.913 192 K HN 0.361 nan 8.250 nan 0.000 0.563 193 V N 1.840 121.687 119.914 -0.111 0.000 2.555 193 V HA 0.411 4.530 4.120 -0.001 0.000 0.283 193 V C -0.354 175.494 176.094 -0.410 0.000 1.020 193 V CA -0.479 61.734 62.300 -0.145 0.000 0.883 193 V CB 1.464 33.268 31.823 -0.031 0.000 1.030 193 V HN 0.243 nan 8.190 nan 0.000 0.448 194 I N 1.650 121.936 120.570 -0.474 0.000 4.845 194 I HA 0.165 4.335 4.170 -0.001 0.000 0.376 194 I C 1.390 177.209 176.117 -0.497 0.000 1.188 194 I CA 0.086 60.877 61.300 -0.849 0.000 1.390 194 I CB 0.468 38.023 38.000 -0.742 0.000 1.939 194 I HN 0.766 nan 8.210 nan 0.000 0.641 195 E N 1.701 121.739 120.200 -0.269 0.000 2.589 195 E HA -0.064 4.286 4.350 -0.001 0.000 0.266 195 E C 0.443 176.974 176.600 -0.116 0.000 1.387 195 E CA 0.975 57.283 56.400 -0.152 0.000 1.155 195 E CB 0.228 29.874 29.700 -0.089 0.000 0.967 195 E HN 0.209 nan 8.360 nan 0.000 0.529 196 G N 0.236 109.000 108.800 -0.060 0.000 4.658 196 G HA2 0.112 4.072 3.960 -0.001 0.000 0.279 196 G HA3 0.112 4.072 3.960 -0.001 0.000 0.279 196 G C -0.603 174.305 174.900 0.014 0.000 0.997 196 G CA -0.365 44.725 45.100 -0.017 0.000 0.765 196 G HN 0.382 nan 8.290 nan 0.000 0.442 197 E N 1.394 121.607 120.200 0.021 0.000 4.170 197 E HA 0.201 4.550 4.350 -0.001 0.000 0.215 197 E C -1.175 175.516 176.600 0.153 0.000 1.119 197 E CA -0.482 55.963 56.400 0.074 0.000 1.396 197 E CB 0.224 29.896 29.700 -0.048 0.000 1.182 197 E HN 0.468 nan 8.360 nan 0.000 0.438 198 D N -0.202 120.269 120.400 0.119 0.000 2.592 198 D HA 0.568 5.208 4.640 -0.001 0.000 0.259 198 D C 0.230 176.590 176.300 0.100 0.000 1.144 198 D CA -1.304 52.759 54.000 0.105 0.000 1.080 198 D CB 0.866 41.712 40.800 0.075 0.000 1.225 198 D HN -0.045 nan 8.370 nan 0.000 0.619 199 L N 0.805 122.082 121.223 0.091 0.000 2.706 199 L HA -0.105 4.234 4.340 -0.001 0.000 0.666 199 L C -1.424 175.483 176.870 0.062 0.000 1.021 199 L CA -0.272 54.623 54.840 0.093 0.000 1.360 199 L CB -1.738 40.374 42.059 0.088 0.000 1.957 199 L HN 0.805 nan 8.230 nan 0.000 0.920 200 N N 5.432 124.174 118.700 0.069 0.000 2.472 200 N HA 0.456 5.195 4.740 -0.001 0.000 0.277 200 N C 1.119 176.709 175.510 0.134 0.000 1.081 200 N CA -0.227 52.844 53.050 0.035 0.000 0.973 200 N CB 1.103 39.596 38.487 0.011 0.000 1.105 200 N HN 0.796 nan 8.380 nan 0.000 0.470 201 I N -1.175 119.468 120.570 0.121 0.000 3.956 201 I HA 0.330 4.499 4.170 -0.001 0.000 0.333 201 I C -0.132 176.090 176.117 0.175 0.000 1.302 201 I CA -0.407 61.062 61.300 0.283 0.000 1.122 201 I CB -0.210 37.926 38.000 0.228 0.000 1.013 201 I HN 0.487 nan 8.210 nan 0.000 0.405 202 L N -0.839 120.426 121.223 0.069 0.000 2.830 202 L HA 0.599 4.938 4.340 -0.001 0.000 0.259 202 L C -1.698 175.179 176.870 0.010 0.000 0.926 202 L CA -0.727 54.136 54.840 0.038 0.000 0.993 202 L CB 1.322 43.409 42.059 0.047 0.000 1.589 202 L HN -0.028 nan 8.230 nan 0.000 0.460 203 I N 1.701 122.274 120.570 0.005 0.000 3.474 203 I HA 0.917 5.086 4.170 -0.001 0.000 0.294 203 I C 1.656 177.776 176.117 0.005 0.000 1.185 203 I CA 1.064 62.365 61.300 0.002 0.000 1.003 203 I CB 1.725 39.725 38.000 -0.001 0.000 1.327 203 I HN 0.991 nan 8.210 nan 0.000 0.541 204 G N 1.000 109.803 108.800 0.006 0.000 3.318 204 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.519 204 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.519 204 G C 0.592 175.499 174.900 0.012 0.000 0.920 204 G CA 1.055 46.161 45.100 0.009 0.000 0.758 204 G HN 1.167 nan 8.290 nan 0.000 1.160 205 S N -0.644 115.062 115.700 0.011 0.000 3.348 205 S HA -0.227 4.242 4.470 -0.001 0.000 0.366 205 S C 0.301 174.913 174.600 0.020 0.000 0.953 205 S CA 1.039 59.246 58.200 0.013 0.000 1.255 205 S CB -1.216 61.990 63.200 0.010 0.000 0.906 205 S HN 1.282 nan 8.310 nan 0.000 0.495 206 I N 1.222 121.806 120.570 0.023 0.000 2.354 206 I HA 0.607 4.777 4.170 -0.001 0.000 0.286 206 I C -2.296 173.843 176.117 0.036 0.000 1.007 206 I CA -1.714 59.605 61.300 0.033 0.000 1.167 206 I CB 1.956 39.973 38.000 0.029 0.000 1.320 206 I HN 0.088 nan 8.210 nan 0.000 0.458 207 P HA 0.258 nan 4.420 nan 0.000 0.295 207 P C -1.651 175.687 177.300 0.063 0.000 1.074 207 P CA -0.392 62.749 63.100 0.069 0.000 0.668 207 P CB 1.382 33.150 31.700 0.112 0.000 1.696 208 L N 1.394 122.679 121.223 0.104 0.000 2.257 208 L HA 0.440 4.780 4.340 -0.001 0.000 0.290 208 L C 0.360 177.288 176.870 0.096 0.000 1.044 208 L CA -0.039 54.840 54.840 0.066 0.000 0.810 208 L CB -0.287 41.759 42.059 -0.022 0.000 1.193 208 L HN 0.273 nan 8.230 nan 0.000 0.425 209 K N 2.567 123.000 120.400 0.055 0.000 3.185 209 K HA -0.266 4.054 4.320 -0.001 0.000 0.298 209 K C 0.020 176.650 176.600 0.050 0.000 1.178 209 K CA 1.153 57.469 56.287 0.048 0.000 0.882 209 K CB -1.906 30.625 32.500 0.051 0.000 1.218 209 K HN 0.953 nan 8.250 nan 0.000 0.454 210 D N -1.725 118.710 120.400 0.059 0.000 2.701 210 D HA -0.177 4.463 4.640 -0.001 0.000 0.235 210 D C 0.665 176.988 176.300 0.039 0.000 1.155 210 D CA 1.532 55.561 54.000 0.048 0.000 0.649 210 D CB -1.789 39.030 40.800 0.031 0.000 1.050 210 D HN 0.606 nan 8.370 nan 0.000 0.425 211 G N 0.191 109.020 108.800 0.049 0.000 3.574 211 G HA2 0.199 4.159 3.960 -0.001 0.000 0.262 211 G HA3 0.199 4.159 3.960 -0.001 0.000 0.262 211 G C 0.723 175.617 174.900 -0.011 0.000 1.231 211 G CA -0.049 45.064 45.100 0.022 0.000 1.608 211 G HN 0.171 nan 8.290 nan 0.000 0.628 212 E N 0.465 120.661 120.200 -0.005 0.000 3.454 212 E HA -0.282 4.067 4.350 -0.001 0.000 0.262 212 E C 0.348 176.917 176.600 -0.050 0.000 1.466 212 E CA 1.416 57.804 56.400 -0.020 0.000 2.118 212 E CB -0.814 28.873 29.700 -0.023 0.000 2.041 212 E HN 0.743 nan 8.360 nan 0.000 0.490 213 E N 0.530 120.694 120.200 -0.060 0.000 6.253 213 E HA -0.227 4.123 4.350 -0.001 0.000 0.182 213 E C 0.423 176.997 176.600 -0.043 0.000 1.242 213 E CA 0.922 57.272 56.400 -0.084 0.000 1.417 213 E CB -0.384 29.195 29.700 -0.201 0.000 0.969 213 E HN 0.455 nan 8.360 nan 0.000 0.317 214 K N 1.903 122.291 120.400 -0.020 0.000 2.113 214 K HA -0.296 4.024 4.320 -0.001 0.000 0.224 214 K C 0.788 177.397 176.600 0.015 0.000 0.975 214 K CA 2.559 58.846 56.287 0.001 0.000 0.973 214 K CB -0.376 32.127 32.500 0.006 0.000 0.867 214 K HN 0.635 nan 8.250 nan 0.000 0.470 215 Q N 1.264 121.076 119.800 0.021 0.000 3.107 215 Q HA 0.036 4.375 4.340 -0.001 0.000 0.268 215 Q C 0.605 176.647 176.000 0.070 0.000 1.382 215 Q CA 0.088 55.919 55.803 0.046 0.000 0.927 215 Q CB 0.089 28.863 28.738 0.059 0.000 1.755 215 Q HN 0.263 nan 8.270 nan 0.000 0.545 216 K N 0.040 120.476 120.400 0.060 0.000 2.001 216 K HA -0.119 4.200 4.320 -0.001 0.000 0.208 216 K C 1.834 178.494 176.600 0.100 0.000 1.048 216 K CA 1.098 57.438 56.287 0.089 0.000 0.932 216 K CB 0.078 32.613 32.500 0.059 0.000 0.715 216 K HN 0.203 nan 8.250 nan 0.000 0.437 217 V N 2.260 122.210 119.914 0.060 0.000 2.324 217 V HA -0.310 3.810 4.120 -0.001 0.000 0.250 217 V C 2.399 178.521 176.094 0.046 0.000 1.060 217 V CA 1.848 64.173 62.300 0.042 0.000 1.042 217 V CB -0.469 31.366 31.823 0.019 0.000 0.650 217 V HN 0.371 nan 8.190 nan 0.000 0.450 218 K N -0.345 120.089 120.400 0.056 0.000 1.984 218 K HA -0.271 4.048 4.320 -0.001 0.000 0.209 218 K C 2.325 178.984 176.600 0.099 0.000 1.046 218 K CA 2.043 58.366 56.287 0.060 0.000 0.934 218 K CB -0.389 32.151 32.500 0.067 0.000 0.717 218 K HN 0.556 nan 8.250 nan 0.000 0.438 219 H N 0.864 119.953 119.070 0.031 0.000 2.362 219 H HA -0.206 4.350 4.556 -0.001 0.000 0.294 219 H C 1.903 177.253 175.328 0.037 0.000 1.113 219 H CA 2.491 58.561 56.048 0.036 0.000 1.253 219 H CB -0.491 29.289 29.762 0.029 0.000 1.363 219 H HN 0.413 nan 8.280 nan 0.000 0.494 220 N N -0.401 118.302 118.700 0.006 0.000 2.069 220 N HA -0.146 4.594 4.740 -0.001 0.000 0.191 220 N C 1.936 177.420 175.510 -0.043 0.000 1.031 220 N CA 1.500 54.521 53.050 -0.047 0.000 0.852 220 N CB -0.463 38.033 38.487 0.015 0.000 1.018 220 N HN 0.396 nan 8.380 nan 0.000 0.423 221 I N -0.071 120.501 120.570 0.003 0.000 2.286 221 I HA -0.128 4.041 4.170 -0.001 0.000 0.248 221 I C 2.132 178.272 176.117 0.038 0.000 1.115 221 I CA 0.987 62.307 61.300 0.032 0.000 1.392 221 I CB -0.424 37.607 38.000 0.052 0.000 1.065 221 I HN 0.291 nan 8.210 nan 0.000 0.418 222 M N 0.514 120.127 119.600 0.023 0.000 2.117 222 M HA -0.227 4.253 4.480 -0.001 0.000 0.262 222 M C 2.196 178.487 176.300 -0.015 0.000 1.065 222 M CA 1.768 57.091 55.300 0.039 0.000 1.114 222 M CB -0.726 31.901 32.600 0.045 0.000 1.361 222 M HN 0.145 nan 8.290 nan 0.000 0.408 223 K N 0.326 120.665 120.400 -0.103 0.000 2.057 223 K HA -0.146 4.174 4.320 -0.001 0.000 0.207 223 K C 1.887 178.464 176.600 -0.038 0.000 1.049 223 K CA 1.822 58.044 56.287 -0.109 0.000 0.931 223 K CB -0.643 31.740 32.500 -0.194 0.000 0.714 223 K HN 0.500 nan 8.250 nan 0.000 0.440 224 I N 1.052 121.612 120.570 -0.016 0.000 2.226 224 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 224 I C 2.277 178.424 176.117 0.049 0.000 1.100 224 I CA 0.651 61.959 61.300 0.014 0.000 1.374 224 I CB -0.153 37.865 38.000 0.031 0.000 1.057 224 I HN 0.089 nan 8.210 nan 0.000 0.413 225 L N 0.845 122.119 121.223 0.084 0.000 2.376 225 L HA -0.132 4.208 4.340 -0.001 0.000 0.219 225 L C 1.958 178.915 176.870 0.146 0.000 1.133 225 L CA 1.386 56.323 54.840 0.162 0.000 0.816 225 L CB -0.763 41.392 42.059 0.160 0.000 0.933 225 L HN 0.256 nan 8.230 nan 0.000 0.449 226 N N -0.640 118.095 118.700 0.059 0.000 2.251 226 N HA -0.137 4.603 4.740 -0.001 0.000 0.181 226 N C 1.698 177.218 175.510 0.016 0.000 1.019 226 N CA 1.086 54.155 53.050 0.032 0.000 0.862 226 N CB 0.127 38.613 38.487 -0.003 0.000 0.992 226 N HN 0.320 nan 8.380 nan 0.000 0.429 227 E N 0.135 120.330 120.200 -0.007 0.000 2.038 227 E HA -0.130 4.220 4.350 -0.001 0.000 0.195 227 E C 0.164 176.718 176.600 -0.077 0.000 1.000 227 E CA 1.057 57.436 56.400 -0.036 0.000 0.803 227 E CB -0.016 29.661 29.700 -0.039 0.000 0.750 227 E HN 0.385 nan 8.360 nan 0.000 0.448 228 K N 0.013 120.335 120.400 -0.130 0.000 2.168 228 K HA 0.185 4.504 4.320 -0.001 0.000 0.258 228 K C -0.333 176.096 176.600 -0.285 0.000 1.010 228 K CA -0.221 55.840 56.287 -0.375 0.000 0.929 228 K CB 0.515 32.624 32.500 -0.651 0.000 0.998 228 K HN 0.043 nan 8.250 nan 0.000 0.479 229 Y N -0.284 119.995 120.300 -0.034 0.000 2.896 229 Y HA -0.437 4.112 4.550 -0.001 0.000 0.466 229 Y C 0.689 176.559 175.900 -0.050 0.000 1.196 229 Y CA 1.099 59.170 58.100 -0.048 0.000 2.514 229 Y CB -0.769 37.651 38.460 -0.066 0.000 1.231 229 Y HN 0.776 nan 8.280 nan 0.000 0.632 230 D N -0.277 120.210 120.400 0.144 0.000 3.941 230 D HA 0.187 4.827 4.640 -0.001 0.000 0.254 230 D C -0.865 175.433 176.300 -0.004 0.000 1.536 230 D CA 0.502 54.526 54.000 0.041 0.000 0.788 230 D CB -0.840 39.972 40.800 0.021 0.000 1.432 230 D HN 0.611 nan 8.370 nan 0.000 0.733 231 I N -1.403 119.149 120.570 -0.031 0.000 3.223 231 I HA 0.768 4.938 4.170 -0.001 0.000 0.317 231 I C 0.514 176.566 176.117 -0.109 0.000 1.050 231 I CA -0.584 60.638 61.300 -0.130 0.000 1.069 231 I CB 1.571 39.394 38.000 -0.295 0.000 1.406 231 I HN 0.035 nan 8.210 nan 0.000 0.596 232 S N -0.197 115.419 115.700 -0.140 0.000 2.745 232 S HA 0.340 4.810 4.470 -0.001 0.000 0.306 232 S C 0.551 175.111 174.600 -0.067 0.000 1.137 232 S CA -0.693 57.467 58.200 -0.066 0.000 0.900 232 S CB 1.634 64.817 63.200 -0.029 0.000 1.176 232 S HN 0.776 nan 8.310 nan 0.000 0.520 233 E N 0.470 120.702 120.200 0.054 0.000 2.160 233 E HA -0.146 4.204 4.350 -0.001 0.000 0.195 233 E C 1.003 177.724 176.600 0.201 0.000 0.991 233 E CA 0.991 57.504 56.400 0.188 0.000 0.810 233 E CB -0.016 29.787 29.700 0.173 0.000 0.742 233 E HN 0.719 nan 8.360 nan 0.000 0.466 234 E N -0.516 119.728 120.200 0.072 0.000 4.471 234 E HA -0.115 4.234 4.350 -0.001 0.000 0.438 234 E C 0.312 176.891 176.600 -0.036 0.000 1.497 234 E CA 0.414 56.846 56.400 0.054 0.000 2.657 234 E CB 0.408 30.121 29.700 0.020 0.000 1.488 234 E HN -0.059 nan 8.360 nan 0.000 0.743 235 D N -1.675 118.693 120.400 -0.055 0.000 3.177 235 D HA -0.276 4.364 4.640 -0.001 0.000 0.179 235 D C 1.149 177.377 176.300 -0.119 0.000 1.613 235 D CA 1.996 55.916 54.000 -0.134 0.000 2.105 235 D CB -1.527 39.119 40.800 -0.256 0.000 1.351 235 D HN 0.423 nan 8.370 nan 0.000 0.417 236 F N 1.021 120.947 119.950 -0.041 0.000 2.202 236 F HA -0.175 4.352 4.527 -0.001 0.000 0.301 236 F C 2.613 178.385 175.800 -0.045 0.000 1.082 236 F CA 1.135 59.105 58.000 -0.050 0.000 1.313 236 F CB -0.063 38.914 39.000 -0.037 0.000 1.024 236 F HN 0.003 nan 8.300 nan 0.000 0.495 237 V N -0.639 119.361 119.914 0.144 0.000 2.392 237 V HA -0.276 3.843 4.120 -0.001 0.000 0.249 237 V C 1.623 177.733 176.094 0.027 0.000 1.059 237 V CA 2.044 64.384 62.300 0.067 0.000 1.051 237 V CB -0.845 31.002 31.823 0.041 0.000 0.658 237 V HN 0.437 nan 8.190 nan 0.000 0.455 238 S N -0.874 114.831 115.700 0.008 0.000 2.481 238 S HA 0.714 5.183 4.470 -0.001 0.000 0.243 238 S C 0.009 174.592 174.600 -0.028 0.000 1.152 238 S CA 0.055 58.245 58.200 -0.016 0.000 1.168 238 S CB 0.397 63.581 63.200 -0.026 0.000 0.835 238 S HN 0.499 nan 8.310 nan 0.000 0.474 239 A N 0.855 123.673 122.820 -0.003 0.000 2.312 239 A HA 0.864 5.184 4.320 -0.001 0.000 0.310 239 A C -0.407 177.170 177.584 -0.011 0.000 1.139 239 A CA -0.711 51.320 52.037 -0.010 0.000 0.886 239 A CB 0.981 20.014 19.000 0.054 0.000 1.350 239 A HN 0.353 nan 8.150 nan 0.000 0.479 240 E N 0.553 120.740 120.200 -0.022 0.000 2.593 240 E HA 0.449 4.799 4.350 -0.001 0.000 0.232 240 E C -1.115 175.464 176.600 -0.034 0.000 1.026 240 E CA -0.612 55.765 56.400 -0.038 0.000 0.772 240 E CB -0.088 29.583 29.700 -0.048 0.000 1.310 240 E HN 0.530 nan 8.360 nan 0.000 0.413 241 L N 1.391 122.594 121.223 -0.033 0.000 2.653 241 L HA 0.257 4.596 4.340 -0.001 0.000 0.288 241 L C -0.092 176.750 176.870 -0.047 0.000 1.243 241 L CA 0.713 55.531 54.840 -0.038 0.000 0.906 241 L CB 0.034 42.063 42.059 -0.051 0.000 1.154 241 L HN 0.298 nan 8.230 nan 0.000 0.498 242 E N 3.816 123.999 120.200 -0.028 0.000 2.640 242 E HA 0.369 4.719 4.350 -0.001 0.000 0.360 242 E C -1.413 175.194 176.600 0.012 0.000 1.014 242 E CA -0.285 56.110 56.400 -0.010 0.000 0.757 242 E CB 1.196 30.910 29.700 0.022 0.000 1.565 242 E HN 0.553 nan 8.360 nan 0.000 0.381 243 I N 1.970 122.546 120.570 0.011 0.000 2.354 243 I HA 0.416 4.586 4.170 -0.001 0.000 0.292 243 I C -0.133 176.023 176.117 0.065 0.000 0.989 243 I CA -0.816 60.511 61.300 0.045 0.000 1.188 243 I CB 1.729 39.769 38.000 0.066 0.000 1.342 243 I HN 0.095 nan 8.210 nan 0.000 0.457 244 V N 7.758 127.658 119.914 -0.024 0.000 3.049 244 V HA 0.538 4.657 4.120 -0.001 0.000 0.309 244 V C -2.351 173.552 176.094 -0.318 0.000 1.148 244 V CA -1.731 60.397 62.300 -0.287 0.000 0.990 244 V CB 2.962 34.409 31.823 -0.627 0.000 1.039 244 V HN 0.549 nan 8.190 nan 0.000 0.430 245 P HA 0.176 nan 4.420 nan 0.000 0.266 245 P C -0.715 176.430 177.300 -0.258 0.000 1.195 245 P CA 0.203 63.051 63.100 -0.419 0.000 0.768 245 P CB 0.788 32.059 31.700 -0.717 0.000 0.838 246 A N 2.531 125.338 122.820 -0.021 0.000 2.286 246 A HA 0.734 5.054 4.320 -0.001 0.000 0.286 246 A C 0.617 178.303 177.584 0.170 0.000 1.097 246 A CA 0.215 52.293 52.037 0.069 0.000 0.821 246 A CB -0.110 18.957 19.000 0.112 0.000 1.076 246 A HN 0.885 nan 8.150 nan 0.000 0.490 247 G N 0.552 109.447 108.800 0.157 0.000 2.640 247 G HA2 0.080 4.040 3.960 -0.001 0.000 0.686 247 G HA3 0.080 4.040 3.960 -0.001 0.000 0.686 247 G C -0.819 174.206 174.900 0.210 0.000 1.229 247 G CA -0.560 44.683 45.100 0.237 0.000 0.796 247 G HN 0.875 nan 8.290 nan 0.000 0.654 248 K N 0.773 121.267 120.400 0.156 0.000 2.154 248 K HA 0.693 5.012 4.320 -0.001 0.000 0.264 248 K C 0.958 177.644 176.600 0.143 0.000 1.008 248 K CA 0.052 56.369 56.287 0.050 0.000 0.937 248 K CB 1.163 33.645 32.500 -0.030 0.000 1.002 248 K HN 1.203 nan 8.250 nan 0.000 0.469 249 A N 2.289 125.101 122.820 -0.014 0.000 2.448 249 A HA 0.183 4.503 4.320 -0.001 0.000 0.239 249 A C -0.029 177.720 177.584 0.275 0.000 1.080 249 A CA 0.056 52.179 52.037 0.144 0.000 0.779 249 A CB 0.300 19.282 19.000 -0.029 0.000 1.026 249 A HN 0.605 nan 8.150 nan 0.000 0.499 250 R N 0.128 120.943 120.500 0.524 0.000 2.905 250 R HA 0.344 4.684 4.340 -0.001 0.000 0.260 250 R C -1.482 175.094 176.300 0.460 0.000 1.086 250 R CA -0.934 55.524 56.100 0.596 0.000 0.978 250 R CB 0.857 31.325 30.300 0.280 0.000 1.215 250 R HN 0.757 nan 8.270 nan 0.000 0.480 251 D N 1.266 121.785 120.400 0.200 0.000 2.348 251 D HA 0.111 4.751 4.640 -0.001 0.000 0.253 251 D C -0.820 175.551 176.300 0.118 0.000 1.161 251 D CA 0.412 54.453 54.000 0.069 0.000 0.876 251 D CB 0.523 41.287 40.800 -0.060 0.000 1.160 251 D HN 0.233 nan 8.370 nan 0.000 0.459 252 Y N 1.375 121.702 120.300 0.045 0.000 2.341 252 Y HA 0.448 4.998 4.550 -0.000 0.000 0.337 252 Y C 0.472 176.368 175.900 -0.006 0.000 1.014 252 Y CA 0.200 58.309 58.100 0.016 0.000 1.111 252 Y CB 1.231 39.724 38.460 0.054 0.000 1.194 252 Y HN 0.610 nan 8.280 nan 0.000 0.462 253 G N 4.163 112.580 108.800 -0.639 0.000 2.675 253 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.686 253 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.686 253 G C -0.358 174.403 174.900 -0.232 0.000 1.215 253 G CA -0.516 44.343 45.100 -0.403 0.000 0.777 253 G HN 0.582 nan 8.290 nan 0.000 0.638 254 F N 0.860 120.712 119.950 -0.163 0.000 2.333 254 F HA 0.032 4.559 4.527 -0.000 0.000 0.300 254 F C 2.358 178.096 175.800 -0.104 0.000 1.083 254 F CA 2.059 59.986 58.000 -0.121 0.000 1.395 254 F CB 0.127 39.065 39.000 -0.102 0.000 1.056 254 F HN 0.592 nan 8.300 nan 0.000 0.529 255 D N -1.490 118.957 120.400 0.077 0.000 2.424 255 D HA 0.055 4.695 4.640 -0.001 0.000 0.220 255 D C 0.503 176.783 176.300 -0.033 0.000 1.150 255 D CA -0.241 53.753 54.000 -0.010 0.000 0.831 255 D CB -0.564 40.187 40.800 -0.082 0.000 0.981 255 D HN 0.093 nan 8.370 nan 0.000 0.500 256 R N 0.135 120.629 120.500 -0.009 0.000 3.484 256 R HA -0.198 4.142 4.340 -0.001 0.000 0.260 256 R C 0.780 177.122 176.300 0.070 0.000 1.053 256 R CA 0.899 57.003 56.100 0.007 0.000 0.703 256 R CB -2.400 27.887 30.300 -0.022 0.000 1.089 256 R HN 0.481 nan 8.270 nan 0.000 0.459 257 S N -1.489 114.262 115.700 0.086 0.000 2.501 257 S HA 0.093 4.563 4.470 -0.001 0.000 0.220 257 S C 0.882 175.698 174.600 0.360 0.000 0.997 257 S CA 0.158 58.481 58.200 0.206 0.000 0.919 257 S CB 0.335 63.543 63.200 0.014 0.000 0.778 257 S HN 0.273 nan 8.310 nan 0.000 0.523 258 M N 0.783 120.558 119.600 0.292 0.000 2.796 258 M HA 0.624 5.104 4.480 -0.001 0.000 0.303 258 M C -1.454 175.021 176.300 0.293 0.000 1.240 258 M CA -0.805 54.682 55.300 0.310 0.000 0.831 258 M CB 2.434 35.235 32.600 0.334 0.000 1.750 258 M HN -0.138 nan 8.290 nan 0.000 0.484 259 V N 1.236 121.308 119.914 0.262 0.000 2.577 259 V HA 0.513 4.633 4.120 -0.001 0.000 0.303 259 V C -0.979 175.256 176.094 0.235 0.000 1.042 259 V CA -0.605 61.862 62.300 0.279 0.000 0.872 259 V CB 1.790 33.782 31.823 0.282 0.000 0.998 259 V HN 0.882 nan 8.190 nan 0.000 0.423 260 M N 4.103 123.881 119.600 0.297 0.000 2.205 260 M HA 0.812 5.292 4.480 -0.001 0.000 0.344 260 M C -0.009 176.546 176.300 0.425 0.000 1.085 260 M CA 0.106 55.569 55.300 0.272 0.000 1.001 260 M CB 1.351 34.112 32.600 0.268 0.000 1.626 260 M HN 0.918 nan 8.290 nan 0.000 0.442 261 G N 2.926 111.944 108.800 0.365 0.000 2.547 261 G HA2 0.264 4.223 3.960 -0.001 0.000 0.291 261 G HA3 0.264 4.223 3.960 -0.001 0.000 0.291 261 G C -2.647 172.226 174.900 -0.046 0.000 1.471 261 G CA -0.720 44.518 45.100 0.229 0.000 0.798 261 G HN 0.712 nan 8.290 nan 0.000 0.504 262 Y N 0.491 120.541 120.300 -0.417 0.000 2.301 262 Y HA 0.458 5.008 4.550 -0.001 0.000 0.328 262 Y C 1.396 177.172 175.900 -0.206 0.000 1.242 262 Y CA 1.433 59.287 58.100 -0.409 0.000 1.323 262 Y CB 1.572 39.686 38.460 -0.576 0.000 1.266 262 Y HN 1.900 nan 8.280 nan 0.000 0.527 263 G N 3.248 111.386 108.800 -1.103 0.000 2.234 263 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.260 263 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.260 263 G C 1.110 175.817 174.900 -0.320 0.000 0.987 263 G CA 0.574 45.227 45.100 -0.745 0.000 0.625 263 G HN 0.643 nan 8.290 nan 0.000 0.532 264 Q N 0.480 120.149 119.800 -0.218 0.000 2.207 264 Q HA -0.203 4.137 4.340 -0.001 0.000 0.215 264 Q C 1.075 177.025 176.000 -0.084 0.000 1.006 264 Q CA 1.561 57.303 55.803 -0.100 0.000 0.903 264 Q CB -0.434 28.275 28.738 -0.049 0.000 0.947 264 Q HN 0.736 nan 8.270 nan 0.000 0.414 265 D N 0.954 121.306 120.400 -0.080 0.000 2.455 265 D HA -0.086 4.553 4.640 -0.001 0.000 0.265 265 D C 0.396 176.641 176.300 -0.092 0.000 1.284 265 D CA 0.814 54.807 54.000 -0.012 0.000 0.944 265 D CB 0.236 41.108 40.800 0.120 0.000 1.121 265 D HN 0.189 nan 8.370 nan 0.000 0.525 266 D N 2.372 122.695 120.400 -0.129 0.000 2.463 266 D HA -0.320 4.320 4.640 -0.001 0.000 0.165 266 D C 1.450 177.616 176.300 -0.222 0.000 1.471 266 D CA 1.943 55.781 54.000 -0.270 0.000 1.333 266 D CB -0.743 39.587 40.800 -0.784 0.000 1.227 266 D HN 0.570 nan 8.370 nan 0.000 0.427 267 R N 0.475 120.864 120.500 -0.184 0.000 2.200 267 R HA -0.022 4.317 4.340 -0.001 0.000 0.234 267 R C 2.571 178.861 176.300 -0.017 0.000 1.127 267 R CA 1.468 57.502 56.100 -0.110 0.000 0.989 267 R CB -0.337 29.892 30.300 -0.117 0.000 0.869 267 R HN 0.595 nan 8.270 nan 0.000 0.459 268 I N -0.533 120.031 120.570 -0.011 0.000 2.353 268 I HA -0.275 3.895 4.170 -0.001 0.000 0.248 268 I C 1.608 177.796 176.117 0.117 0.000 1.119 268 I CA 1.014 62.351 61.300 0.061 0.000 1.417 268 I CB 0.038 38.060 38.000 0.036 0.000 1.078 268 I HN 0.320 nan 8.210 nan 0.000 0.421 269 C N 0.969 120.308 119.300 0.066 0.000 2.457 269 C HA 0.031 4.491 4.460 -0.001 0.000 0.278 269 C C 3.053 178.137 174.990 0.157 0.000 1.309 269 C CA 0.804 59.905 59.018 0.138 0.000 1.735 269 C CB -1.221 26.570 27.740 0.085 0.000 1.992 269 C HN 0.660 nan 8.230 nan 0.000 0.493 270 A N -1.041 121.812 122.820 0.055 0.000 2.019 270 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 270 A C 1.905 179.560 177.584 0.119 0.000 1.164 270 A CA 1.624 53.684 52.037 0.038 0.000 0.644 270 A CB -0.695 18.284 19.000 -0.035 0.000 0.805 270 A HN 0.695 nan 8.150 nan 0.000 0.449 271 Y N 1.190 121.526 120.300 0.060 0.000 2.201 271 Y HA -0.125 4.425 4.550 -0.001 0.000 0.292 271 Y C 2.970 179.006 175.900 0.226 0.000 1.119 271 Y CA 2.255 60.425 58.100 0.116 0.000 1.127 271 Y CB -0.663 37.838 38.460 0.069 0.000 1.019 271 Y HN 0.419 nan 8.280 nan 0.000 0.514 272 T N -1.718 112.973 114.554 0.228 0.000 2.720 272 T HA -0.234 4.116 4.350 -0.001 0.000 0.268 272 T C 2.108 176.953 174.700 0.240 0.000 1.037 272 T CA 1.856 64.052 62.100 0.161 0.000 1.144 272 T CB -1.230 67.695 68.868 0.096 0.000 0.864 272 T HN 0.455 nan 8.240 nan 0.000 0.444 273 S N 1.087 117.008 115.700 0.368 0.000 2.399 273 S HA -0.085 4.385 4.470 -0.001 0.000 0.231 273 S C 1.717 176.381 174.600 0.107 0.000 1.022 273 S CA 0.857 59.191 58.200 0.223 0.000 0.983 273 S CB -1.029 62.142 63.200 -0.048 0.000 0.803 273 S HN 0.498 nan 8.310 nan 0.000 0.480 274 F N 2.745 122.630 119.950 -0.107 0.000 2.039 274 F HA 0.035 4.562 4.527 -0.001 0.000 0.294 274 F C 2.471 178.164 175.800 -0.180 0.000 1.130 274 F CA 1.784 59.676 58.000 -0.180 0.000 1.189 274 F CB -0.691 38.142 39.000 -0.279 0.000 0.983 274 F HN 0.152 nan 8.300 nan 0.000 0.471 275 E N 0.412 120.450 120.200 -0.270 0.000 2.070 275 E HA -0.286 4.064 4.350 -0.001 0.000 0.197 275 E C 2.331 178.831 176.600 -0.168 0.000 1.004 275 E CA 1.227 57.452 56.400 -0.292 0.000 0.805 275 E CB -0.599 29.001 29.700 -0.168 0.000 0.744 275 E HN 0.514 nan 8.360 nan 0.000 0.451 276 A N 1.423 124.214 122.820 -0.048 0.000 1.873 276 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 276 A C 2.184 179.755 177.584 -0.022 0.000 1.193 276 A CA 2.161 54.211 52.037 0.021 0.000 0.629 276 A CB -0.578 18.513 19.000 0.152 0.000 0.826 276 A HN 0.259 nan 8.150 nan 0.000 0.447 277 M N -0.448 119.118 119.600 -0.056 0.000 2.159 277 M HA -0.058 4.421 4.480 -0.001 0.000 0.263 277 M C 1.923 178.160 176.300 -0.105 0.000 1.063 277 M CA 1.788 57.052 55.300 -0.061 0.000 1.110 277 M CB -0.593 31.968 32.600 -0.066 0.000 1.374 277 M HN 0.451 nan 8.290 nan 0.000 0.411 278 L N 0.400 121.450 121.223 -0.288 0.000 1.976 278 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 278 L C 1.741 178.558 176.870 -0.089 0.000 1.071 278 L CA 2.035 56.703 54.840 -0.287 0.000 0.746 278 L CB -0.648 41.033 42.059 -0.630 0.000 0.890 278 L HN 0.577 nan 8.230 nan 0.000 0.432 279 E N -0.334 119.815 120.200 -0.085 0.000 2.301 279 E HA -0.064 4.285 4.350 -0.001 0.000 0.195 279 E C 0.238 176.839 176.600 0.002 0.000 1.171 279 E CA -0.184 56.204 56.400 -0.020 0.000 1.142 279 E CB -0.115 29.581 29.700 -0.006 0.000 1.218 279 E HN 0.243 nan 8.360 nan 0.000 0.448 280 M N 3.272 122.876 119.600 0.006 0.000 2.080 280 M HA 0.195 4.675 4.480 -0.001 0.000 0.350 280 M C -0.751 175.560 176.300 0.018 0.000 1.143 280 M CA -0.293 55.017 55.300 0.017 0.000 1.064 280 M CB 0.811 33.426 32.600 0.024 0.000 1.429 280 M HN 0.153 nan 8.290 nan 0.000 0.418 281 K N 2.949 123.355 120.400 0.011 0.000 2.221 281 K HA 0.419 4.738 4.320 -0.001 0.000 0.243 281 K C -0.036 176.563 176.600 -0.002 0.000 0.968 281 K CA -0.789 55.500 56.287 0.004 0.000 0.846 281 K CB 1.263 33.765 32.500 0.005 0.000 1.141 281 K HN 0.640 nan 8.250 nan 0.000 0.434 282 N N 0.381 119.076 118.700 -0.009 0.000 2.522 282 N HA -0.191 4.548 4.740 -0.001 0.000 0.281 282 N C -1.691 173.809 175.510 -0.018 0.000 1.267 282 N CA 0.745 53.788 53.050 -0.013 0.000 0.675 282 N CB -0.700 37.782 38.487 -0.009 0.000 0.890 282 N HN 0.853 nan 8.380 nan 0.000 0.542 283 A N 3.152 125.959 122.820 -0.023 0.000 2.292 283 A HA 0.413 4.733 4.320 -0.001 0.000 0.319 283 A C 1.132 178.689 177.584 -0.044 0.000 1.206 283 A CA -0.563 51.455 52.037 -0.032 0.000 0.835 283 A CB 1.222 20.207 19.000 -0.026 0.000 1.164 283 A HN 0.527 nan 8.150 nan 0.000 0.505 284 K N 1.222 121.589 120.400 -0.056 0.000 2.044 284 K HA 0.061 4.381 4.320 -0.001 0.000 0.204 284 K C 0.337 176.885 176.600 -0.086 0.000 1.045 284 K CA 1.214 57.463 56.287 -0.064 0.000 0.951 284 K CB 0.007 32.468 32.500 -0.064 0.000 0.738 284 K HN 0.687 nan 8.250 nan 0.000 0.443 285 K N 1.341 121.678 120.400 -0.105 0.000 2.323 285 K HA 0.172 4.492 4.320 -0.001 0.000 0.259 285 K C -1.180 175.335 176.600 -0.142 0.000 0.947 285 K CA -0.231 55.969 56.287 -0.145 0.000 0.819 285 K CB 1.433 33.836 32.500 -0.162 0.000 1.109 285 K HN -0.126 nan 8.250 nan 0.000 0.429 286 T N 3.359 117.805 114.554 -0.180 0.000 2.800 286 T HA -0.036 4.313 4.350 -0.001 0.000 0.283 286 T C 0.302 174.969 174.700 -0.055 0.000 0.999 286 T CA -0.068 61.957 62.100 -0.125 0.000 1.176 286 T CB -0.973 67.780 68.868 -0.191 0.000 0.973 286 T HN 0.651 nan 8.240 nan 0.000 0.519 287 C N 4.350 123.670 119.300 0.034 0.000 2.493 287 C HA 0.919 5.379 4.460 -0.001 0.000 0.326 287 C C -0.108 174.926 174.990 0.073 0.000 1.200 287 C CA -1.443 57.617 59.018 0.069 0.000 1.739 287 C CB -0.008 27.742 27.740 0.016 0.000 2.300 287 C HN 0.965 nan 8.230 nan 0.000 0.500 288 I N -0.690 119.898 120.570 0.030 0.000 2.769 288 I HA 0.689 4.859 4.170 -0.001 0.000 0.298 288 I C -0.618 175.448 176.117 -0.086 0.000 1.128 288 I CA -0.385 60.832 61.300 -0.139 0.000 1.031 288 I CB 2.275 39.977 38.000 -0.497 0.000 1.235 288 I HN 0.619 nan 8.210 nan 0.000 0.423 289 T N 6.131 120.632 114.554 -0.089 0.000 2.779 289 T HA 0.645 4.995 4.350 -0.001 0.000 0.280 289 T C -0.200 174.483 174.700 -0.028 0.000 0.987 289 T CA -0.280 61.794 62.100 -0.043 0.000 0.966 289 T CB 1.049 69.915 68.868 -0.003 0.000 0.933 289 T HN 0.385 nan 8.240 nan 0.000 0.442 290 I N 3.884 124.436 120.570 -0.031 0.000 2.441 290 I HA 0.526 4.696 4.170 -0.001 0.000 0.295 290 I C -0.642 175.466 176.117 -0.015 0.000 0.994 290 I CA -0.963 60.334 61.300 -0.006 0.000 1.144 290 I CB 1.667 39.643 38.000 -0.040 0.000 1.314 290 I HN 0.332 nan 8.210 nan 0.000 0.445 291 L N 7.090 128.318 121.223 0.009 0.000 2.529 291 L HA 0.478 4.817 4.340 -0.001 0.000 0.260 291 L C -0.315 176.565 176.870 0.018 0.000 0.997 291 L CA -0.606 54.233 54.840 -0.001 0.000 0.885 291 L CB 1.457 43.506 42.059 -0.016 0.000 1.185 291 L HN 0.449 nan 8.230 nan 0.000 0.442 292 V N -1.528 118.403 119.914 0.027 0.000 3.284 292 V HA 0.754 4.873 4.120 -0.001 0.000 0.309 292 V C -0.667 175.467 176.094 0.066 0.000 1.190 292 V CA -0.479 61.844 62.300 0.039 0.000 1.038 292 V CB 2.178 34.016 31.823 0.025 0.000 1.198 292 V HN 0.692 nan 8.190 nan 0.000 0.465 293 D N -1.610 118.824 120.400 0.055 0.000 2.846 293 D HA 0.339 4.979 4.640 -0.001 0.000 0.273 293 D C -0.167 176.160 176.300 0.045 0.000 1.145 293 D CA -0.438 53.606 54.000 0.073 0.000 1.091 293 D CB 1.206 42.041 40.800 0.058 0.000 1.364 293 D HN 0.486 nan 8.370 nan 0.000 0.613 294 K N -0.672 119.775 120.400 0.078 0.000 3.426 294 K HA -0.202 4.118 4.320 -0.001 0.000 0.315 294 K C 1.122 177.702 176.600 -0.033 0.000 1.293 294 K CA 1.280 57.616 56.287 0.081 0.000 0.955 294 K CB -1.446 31.082 32.500 0.046 0.000 1.238 294 K HN 0.705 nan 8.250 nan 0.000 0.441 295 E N 1.662 121.786 120.200 -0.128 0.000 2.051 295 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 295 E C 1.094 177.515 176.600 -0.299 0.000 0.991 295 E CA 1.213 57.459 56.400 -0.257 0.000 0.799 295 E CB 0.189 29.593 29.700 -0.494 0.000 0.748 295 E HN 0.341 nan 8.360 nan 0.000 0.449 296 E N 0.302 120.268 120.200 -0.390 0.000 2.401 296 E HA -0.090 4.260 4.350 -0.001 0.000 0.199 296 E C 1.625 177.991 176.600 -0.391 0.000 1.023 296 E CA 0.342 56.513 56.400 -0.381 0.000 0.859 296 E CB 0.193 29.617 29.700 -0.460 0.000 0.780 296 E HN 0.118 nan 8.360 nan 0.000 0.523 297 V N -1.040 118.686 119.914 -0.313 0.000 3.528 297 V HA 0.255 4.375 4.120 -0.001 0.000 0.294 297 V C 1.091 177.117 176.094 -0.113 0.000 1.404 297 V CA 0.969 63.121 62.300 -0.248 0.000 1.065 297 V CB 0.714 32.469 31.823 -0.113 0.000 0.904 297 V HN 0.373 nan 8.190 nan 0.000 0.435 298 G N -0.640 108.102 108.800 -0.096 0.000 2.367 298 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.181 298 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.181 298 G C 0.438 175.316 174.900 -0.037 0.000 1.000 298 G CA 0.195 45.266 45.100 -0.049 0.000 0.693 298 G HN 0.910 nan 8.290 nan 0.000 0.480 299 S N -0.643 115.026 115.700 -0.051 0.000 3.672 299 S HA -0.221 4.249 4.470 -0.001 0.000 0.319 299 S C 0.794 175.374 174.600 -0.033 0.000 1.151 299 S CA 1.144 59.313 58.200 -0.051 0.000 0.911 299 S CB -2.350 60.801 63.200 -0.081 0.000 0.939 299 S HN 2.085 nan 8.310 nan 0.000 0.524 300 I N 0.091 120.651 120.570 -0.016 0.000 3.494 300 I HA 0.629 4.798 4.170 -0.001 0.000 0.266 300 I C 1.499 177.612 176.117 -0.008 0.000 1.264 300 I CA 0.142 61.436 61.300 -0.010 0.000 1.230 300 I CB -0.518 37.480 38.000 -0.004 0.000 1.420 300 I HN 0.199 nan 8.210 nan 0.000 0.675 301 G N 0.079 108.877 108.800 -0.004 0.000 2.593 301 G HA2 0.401 4.361 3.960 -0.001 0.000 0.279 301 G HA3 0.401 4.361 3.960 -0.001 0.000 0.279 301 G C 0.742 175.647 174.900 0.009 0.000 1.329 301 G CA 0.814 45.916 45.100 0.003 0.000 1.036 301 G HN 1.928 nan 8.290 nan 0.000 0.555 302 A N -2.619 120.212 122.820 0.018 0.000 1.475 302 A HA -0.227 4.093 4.320 -0.001 0.000 0.222 302 A C 1.499 179.099 177.584 0.027 0.000 0.487 302 A CA 2.761 54.810 52.037 0.020 0.000 1.107 302 A CB -2.001 17.005 19.000 0.008 0.000 1.460 302 A HN 2.190 nan 8.150 nan 0.000 0.719 303 T N -3.758 110.809 114.554 0.022 0.000 3.672 303 T HA 0.608 4.957 4.350 -0.001 0.000 0.296 303 T C 0.821 175.535 174.700 0.024 0.000 0.979 303 T CA 0.874 62.991 62.100 0.028 0.000 1.013 303 T CB 0.274 69.154 68.868 0.020 0.000 1.184 303 T HN 1.995 nan 8.240 nan 0.000 0.477 304 G N 1.184 109.992 108.800 0.014 0.000 2.917 304 G HA2 0.260 4.219 3.960 -0.001 0.000 0.202 304 G HA3 0.260 4.219 3.960 -0.001 0.000 0.202 304 G C 0.727 175.609 174.900 -0.029 0.000 1.302 304 G CA 0.071 45.167 45.100 -0.007 0.000 0.685 304 G HN 0.360 nan 8.290 nan 0.000 0.914 305 M N 2.029 121.610 119.600 -0.032 0.000 2.371 305 M HA 0.276 4.755 4.480 -0.001 0.000 0.246 305 M C 0.822 177.115 176.300 -0.010 0.000 1.103 305 M CA -0.028 55.239 55.300 -0.055 0.000 1.010 305 M CB 0.152 32.712 32.600 -0.068 0.000 1.457 305 M HN 0.329 nan 8.290 nan 0.000 0.486 306 Q N 0.099 119.915 119.800 0.026 0.000 2.839 306 Q HA 0.024 4.364 4.340 -0.001 0.000 0.229 306 Q C 0.575 176.648 176.000 0.121 0.000 1.140 306 Q CA 0.598 56.440 55.803 0.064 0.000 1.077 306 Q CB -0.386 28.396 28.738 0.073 0.000 1.335 306 Q HN 0.117 nan 8.270 nan 0.000 0.610 307 S N -0.901 114.895 115.700 0.160 0.000 2.556 307 S HA 0.017 4.487 4.470 -0.001 0.000 0.216 307 S C 1.131 175.905 174.600 0.289 0.000 0.970 307 S CA -0.188 58.175 58.200 0.273 0.000 0.912 307 S CB 0.033 63.403 63.200 0.283 0.000 0.790 307 S HN 0.519 nan 8.310 nan 0.000 0.504 308 K N 1.590 122.118 120.400 0.214 0.000 2.189 308 K HA -0.192 4.128 4.320 -0.001 0.000 0.207 308 K C 1.513 178.259 176.600 0.243 0.000 1.046 308 K CA 1.496 57.897 56.287 0.190 0.000 0.928 308 K CB -0.369 32.226 32.500 0.159 0.000 0.720 308 K HN 0.503 nan 8.250 nan 0.000 0.458 309 F N -0.087 119.950 119.950 0.145 0.000 2.220 309 F HA -0.044 4.483 4.527 -0.001 0.000 0.290 309 F C 2.037 177.935 175.800 0.163 0.000 1.080 309 F CA 0.576 58.660 58.000 0.140 0.000 1.318 309 F CB -0.576 38.486 39.000 0.104 0.000 1.063 309 F HN -0.025 nan 8.300 nan 0.000 0.498 310 F N 2.559 122.652 119.950 0.240 0.000 2.000 310 F HA -0.196 4.331 4.527 -0.001 0.000 0.296 310 F C 1.782 177.544 175.800 -0.064 0.000 1.159 310 F CA 1.958 60.004 58.000 0.076 0.000 1.183 310 F CB -1.212 37.936 39.000 0.246 0.000 0.959 310 F HN 0.226 nan 8.300 nan 0.000 0.490 311 E N 0.280 120.494 120.200 0.023 0.000 2.614 311 E HA 0.038 4.388 4.350 -0.001 0.000 0.321 311 E C 0.423 176.966 176.600 -0.094 0.000 1.354 311 E CA 0.278 56.606 56.400 -0.121 0.000 1.469 311 E CB -0.733 28.981 29.700 0.024 0.000 1.197 311 E HN 0.496 nan 8.360 nan 0.000 0.497 312 N N 0.542 119.138 118.700 -0.173 0.000 2.223 312 N HA -0.076 4.664 4.740 -0.001 0.000 0.309 312 N C 0.861 176.245 175.510 -0.209 0.000 0.844 312 N CA 0.668 53.637 53.050 -0.135 0.000 0.672 312 N CB 0.004 38.481 38.487 -0.017 0.000 2.157 312 N HN 0.183 nan 8.380 nan 0.000 0.984 313 T N 0.985 115.363 114.554 -0.294 0.000 2.915 313 T HA 0.013 4.363 4.350 -0.001 0.000 0.269 313 T C 1.886 176.459 174.700 -0.213 0.000 1.071 313 T CA 1.379 63.332 62.100 -0.245 0.000 1.132 313 T CB 0.156 68.684 68.868 -0.566 0.000 0.878 313 T HN 0.031 nan 8.240 nan 0.000 0.479 314 V N 1.635 121.382 119.914 -0.279 0.000 2.302 314 V HA -0.023 4.097 4.120 -0.001 0.000 0.243 314 V C 2.907 178.892 176.094 -0.182 0.000 1.036 314 V CA 1.417 63.578 62.300 -0.231 0.000 1.020 314 V CB -1.240 30.396 31.823 -0.310 0.000 0.657 314 V HN 0.472 nan 8.190 nan 0.000 0.453 315 A N -0.586 122.123 122.820 -0.185 0.000 2.139 315 A HA -0.310 4.009 4.320 -0.001 0.000 0.221 315 A C 2.089 179.564 177.584 -0.181 0.000 1.159 315 A CA 2.119 54.063 52.037 -0.155 0.000 0.662 315 A CB -0.503 18.416 19.000 -0.134 0.000 0.796 315 A HN 0.639 nan 8.150 nan 0.000 0.463 316 D N -0.871 119.388 120.400 -0.236 0.000 2.323 316 D HA 0.050 4.690 4.640 -0.001 0.000 0.218 316 D C 1.787 177.984 176.300 -0.173 0.000 0.973 316 D CA 0.328 54.151 54.000 -0.295 0.000 0.890 316 D CB 0.065 40.509 40.800 -0.593 0.000 1.011 316 D HN 0.442 nan 8.370 nan 0.000 0.499 317 I N 1.269 121.772 120.570 -0.111 0.000 2.454 317 I HA -0.213 3.957 4.170 -0.001 0.000 0.254 317 I C 2.583 178.665 176.117 -0.059 0.000 1.156 317 I CA 0.430 61.704 61.300 -0.042 0.000 1.433 317 I CB -0.124 37.870 38.000 -0.010 0.000 1.082 317 I HN 0.114 nan 8.210 nan 0.000 0.432 318 M N 0.036 119.585 119.600 -0.085 0.000 2.149 318 M HA -0.150 4.330 4.480 -0.001 0.000 0.261 318 M C 1.199 177.458 176.300 -0.068 0.000 1.064 318 M CA 1.489 56.744 55.300 -0.074 0.000 1.102 318 M CB 0.119 32.669 32.600 -0.083 0.000 1.369 318 M HN 0.082 nan 8.290 nan 0.000 0.408 326 E N -0.058 120.121 120.200 -0.035 0.000 2.872 326 E HA 0.199 4.549 4.350 -0.001 0.000 0.221 326 E C 0.265 176.844 176.600 -0.035 0.000 1.119 326 E CA -0.484 55.893 56.400 -0.038 0.000 1.048 326 E CB 0.479 30.157 29.700 -0.036 0.000 2.574 326 E HN -0.074 nan 8.360 nan 0.000 0.568 327 L N 3.207 124.413 121.223 -0.029 0.000 2.685 327 L HA -0.188 4.152 4.340 -0.001 0.000 0.305 327 L C 1.573 178.434 176.870 -0.014 0.000 1.258 327 L CA 0.781 55.608 54.840 -0.021 0.000 0.876 327 L CB -0.013 42.036 42.059 -0.017 0.000 1.124 327 L HN 0.494 nan 8.230 nan 0.000 0.507 328 K N 3.171 123.567 120.400 -0.006 0.000 2.037 328 K HA -0.324 3.996 4.320 -0.001 0.000 0.229 328 K C 1.671 178.289 176.600 0.030 0.000 1.040 328 K CA 2.796 59.090 56.287 0.012 0.000 0.981 328 K CB -0.607 31.918 32.500 0.042 0.000 0.749 328 K HN 0.751 nan 8.250 nan 0.000 0.451 329 L N -4.137 117.107 121.223 0.035 0.000 4.252 329 L HA -0.436 3.904 4.340 -0.001 0.000 0.370 329 L C 0.888 177.809 176.870 0.085 0.000 0.743 329 L CA 3.294 58.166 54.840 0.052 0.000 2.767 329 L CB -1.037 41.059 42.059 0.061 0.000 0.809 329 L HN 0.354 nan 8.230 nan 0.000 0.696 330 R N -1.478 119.082 120.500 0.100 0.000 1.384 330 R HA -0.317 4.023 4.340 -0.001 0.000 0.053 330 R C 1.626 178.029 176.300 0.171 0.000 0.951 330 R CA 2.428 58.609 56.100 0.134 0.000 1.970 330 R CB -2.166 28.203 30.300 0.115 0.000 0.294 330 R HN 0.640 nan 8.270 nan 0.000 0.723 331 K N 1.051 121.555 120.400 0.173 0.000 2.184 331 K HA -0.163 4.157 4.320 -0.001 0.000 0.210 331 K C 2.045 178.802 176.600 0.261 0.000 1.048 331 K CA 2.417 58.845 56.287 0.236 0.000 0.931 331 K CB -0.713 31.934 32.500 0.245 0.000 0.718 331 K HN 0.571 nan 8.250 nan 0.000 0.465 332 A N 0.554 123.522 122.820 0.247 0.000 1.881 332 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 332 A C 2.183 179.979 177.584 0.354 0.000 1.215 332 A CA 2.246 54.474 52.037 0.318 0.000 0.648 332 A CB -0.857 18.338 19.000 0.326 0.000 0.832 332 A HN 0.269 nan 8.150 nan 0.000 0.455 333 L N -3.108 118.224 121.223 0.181 0.000 2.068 333 L HA -0.097 4.243 4.340 -0.001 0.000 0.204 333 L C 2.571 179.547 176.870 0.177 0.000 1.076 333 L CA 1.433 56.315 54.840 0.069 0.000 0.753 333 L CB -0.733 41.215 42.059 -0.185 0.000 0.910 333 L HN 0.533 nan 8.230 nan 0.000 0.439 334 Y N 1.463 121.833 120.300 0.116 0.000 2.241 334 Y HA -0.247 4.302 4.550 -0.000 0.000 0.286 334 Y C 1.901 177.853 175.900 0.086 0.000 1.166 334 Y CA 1.512 59.682 58.100 0.117 0.000 1.203 334 Y CB -0.183 38.346 38.460 0.113 0.000 0.977 334 Y HN 0.231 nan 8.280 nan 0.000 0.529 335 N N 0.245 119.022 118.700 0.127 0.000 2.295 335 N HA 0.079 4.818 4.740 -0.001 0.000 0.221 335 N C -0.421 175.099 175.510 0.016 0.000 1.129 335 N CA 0.274 53.334 53.050 0.017 0.000 0.836 335 N CB 0.307 38.831 38.487 0.061 0.000 1.040 335 N HN 0.092 nan 8.380 nan 0.000 0.494 336 S N 0.371 116.100 115.700 0.049 0.000 2.713 336 S HA 0.379 4.849 4.470 -0.001 0.000 0.283 336 S C 0.106 174.706 174.600 -0.000 0.000 1.161 336 S CA -0.614 57.644 58.200 0.097 0.000 0.999 336 S CB 1.847 65.174 63.200 0.212 0.000 1.039 336 S HN 0.124 nan 8.310 nan 0.000 0.548 337 E N 0.941 121.173 120.200 0.053 0.000 2.224 337 E HA 0.446 4.796 4.350 -0.001 0.000 0.265 337 E C -0.930 175.814 176.600 0.240 0.000 0.878 337 E CA -0.247 56.198 56.400 0.076 0.000 0.759 337 E CB 2.088 31.928 29.700 0.233 0.000 1.164 337 E HN 0.458 nan 8.360 nan 0.000 0.414 338 M N 3.098 122.791 119.600 0.156 0.000 2.724 338 M HA 0.460 4.940 4.480 -0.001 0.000 0.310 338 M C -1.505 174.863 176.300 0.114 0.000 1.217 338 M CA -0.905 54.486 55.300 0.151 0.000 0.894 338 M CB 1.265 33.867 32.600 0.004 0.000 1.719 338 M HN 0.461 nan 8.290 nan 0.000 0.479 339 L N 2.309 123.508 121.223 -0.040 0.000 2.678 339 L HA 0.327 4.667 4.340 -0.001 0.000 0.250 339 L C -0.532 176.207 176.870 -0.217 0.000 1.455 339 L CA 0.180 54.889 54.840 -0.219 0.000 0.823 339 L CB 0.839 42.582 42.059 -0.526 0.000 1.107 339 L HN 0.757 nan 8.230 nan 0.000 0.514 340 S N 0.743 116.361 115.700 -0.137 0.000 2.589 340 S HA 0.231 4.701 4.470 -0.001 0.000 0.306 340 S C 0.513 175.039 174.600 -0.122 0.000 1.221 340 S CA 0.081 58.205 58.200 -0.127 0.000 1.159 340 S CB -0.221 62.922 63.200 -0.096 0.000 0.990 340 S HN 0.595 nan 8.310 nan 0.000 0.514 341 S N 3.718 119.341 115.700 -0.128 0.000 2.593 341 S HA 0.764 5.234 4.470 -0.001 0.000 0.297 341 S C -0.960 173.617 174.600 -0.038 0.000 1.112 341 S CA -0.803 57.352 58.200 -0.075 0.000 1.043 341 S CB 1.818 65.021 63.200 0.005 0.000 1.054 341 S HN 0.706 nan 8.310 nan 0.000 0.516 342 D N 0.173 120.560 120.400 -0.021 0.000 2.745 342 D HA 0.267 4.906 4.640 -0.001 0.000 0.221 342 D C -0.333 175.965 176.300 -0.004 0.000 1.237 342 D CA -0.527 53.473 54.000 -0.001 0.000 0.781 342 D CB 1.883 42.723 40.800 0.067 0.000 1.575 342 D HN 0.715 nan 8.370 nan 0.000 0.482 343 V N 0.839 120.752 119.914 -0.003 0.000 3.032 343 V HA 0.555 4.674 4.120 -0.001 0.000 0.307 343 V C 0.299 176.385 176.094 -0.015 0.000 1.097 343 V CA 0.005 62.300 62.300 -0.008 0.000 1.191 343 V CB 0.577 32.396 31.823 -0.007 0.000 0.964 343 V HN 0.460 nan 8.190 nan 0.000 0.494 344 S N 1.699 117.385 115.700 -0.022 0.000 2.677 344 S HA 0.840 5.310 4.470 -0.001 0.000 0.304 344 S C 0.023 174.598 174.600 -0.042 0.000 1.108 344 S CA -0.207 57.974 58.200 -0.031 0.000 0.944 344 S CB 1.729 64.916 63.200 -0.022 0.000 1.127 344 S HN 1.489 nan 8.310 nan 0.000 0.511 345 A N 1.061 123.848 122.820 -0.054 0.000 2.354 345 A HA 0.672 4.991 4.320 -0.001 0.000 0.281 345 A C 0.284 177.832 177.584 -0.061 0.000 1.174 345 A CA -0.484 51.512 52.037 -0.068 0.000 0.828 345 A CB -0.416 18.533 19.000 -0.084 0.000 1.099 345 A HN 0.965 nan 8.150 nan 0.000 0.516 346 A N 2.433 125.219 122.820 -0.057 0.000 2.354 346 A HA 0.544 4.863 4.320 -0.001 0.000 0.269 346 A C -0.087 177.442 177.584 -0.091 0.000 1.109 346 A CA -0.487 51.516 52.037 -0.056 0.000 0.800 346 A CB -0.013 18.982 19.000 -0.009 0.000 1.045 346 A HN 1.077 nan 8.150 nan 0.000 0.489 347 F N 2.336 122.085 119.950 -0.336 0.000 2.590 347 F HA 0.101 4.627 4.527 -0.001 0.000 0.389 347 F C 0.343 176.056 175.800 -0.145 0.000 1.049 347 F CA 0.536 58.328 58.000 -0.346 0.000 1.199 347 F CB 0.359 38.891 39.000 -0.779 0.000 1.058 347 F HN 0.571 nan 8.300 nan 0.000 0.556 348 D N 9.135 129.159 120.400 -0.626 0.000 2.329 348 D HA 0.212 4.852 4.640 -0.001 0.000 0.232 348 D C -1.751 174.273 176.300 -0.461 0.000 1.088 348 D CA -2.241 51.558 54.000 -0.335 0.000 0.835 348 D CB 1.813 42.529 40.800 -0.140 0.000 1.078 348 D HN 0.300 nan 8.370 nan 0.000 0.495 349 P HA -0.076 nan 4.420 nan 0.000 0.236 349 P C 0.546 177.788 177.300 -0.096 0.000 1.172 349 P CA 0.458 63.557 63.100 -0.000 0.000 0.759 349 P CB 0.614 32.394 31.700 0.133 0.000 0.843 350 N N -0.945 117.657 118.700 -0.163 0.000 2.409 350 N HA -0.017 4.722 4.740 -0.001 0.000 0.174 350 N C -0.157 174.942 175.510 -0.684 0.000 1.037 350 N CA 0.742 53.574 53.050 -0.363 0.000 0.898 350 N CB 0.119 38.416 38.487 -0.316 0.000 1.010 350 N HN 0.284 nan 8.380 nan 0.000 0.445 351 Y N 0.304 120.493 120.300 -0.184 0.000 2.628 351 Y HA 0.326 4.875 4.550 -0.001 0.000 0.354 351 Y C -1.791 173.943 175.900 -0.278 0.000 1.061 351 Y CA -1.597 56.401 58.100 -0.171 0.000 1.251 351 Y CB 1.667 40.041 38.460 -0.144 0.000 1.098 351 Y HN -0.019 nan 8.280 nan 0.000 0.626 352 P HA -0.060 nan 4.420 nan 0.000 0.219 352 P C 0.424 177.779 177.300 0.091 0.000 1.154 352 P CA 1.077 64.134 63.100 -0.071 0.000 0.826 352 P CB 0.599 32.420 31.700 0.202 0.000 0.795 353 N N 0.231 118.975 118.700 0.074 0.000 2.635 353 N HA -0.059 4.680 4.740 -0.001 0.000 0.191 353 N C 1.562 177.111 175.510 0.066 0.000 1.155 353 N CA 0.358 53.456 53.050 0.079 0.000 0.927 353 N CB -0.369 38.155 38.487 0.062 0.000 0.976 353 N HN 0.105 nan 8.380 nan 0.000 0.448 354 V N -0.238 119.703 119.914 0.046 0.000 3.354 354 V HA 0.203 4.323 4.120 -0.001 0.000 0.258 354 V C 0.589 176.703 176.094 0.034 0.000 1.159 354 V CA 0.592 62.906 62.300 0.023 0.000 1.125 354 V CB 0.104 31.919 31.823 -0.013 0.000 0.774 354 V HN 0.107 nan 8.190 nan 0.000 0.464 355 M N -0.709 118.939 119.600 0.080 0.000 2.644 355 M HA 0.404 4.883 4.480 -0.001 0.000 0.304 355 M C 0.502 176.904 176.300 0.171 0.000 1.215 355 M CA -0.343 55.032 55.300 0.126 0.000 0.871 355 M CB 1.942 34.642 32.600 0.167 0.000 1.740 355 M HN -0.199 nan 8.290 nan 0.000 0.464 356 E N 1.049 121.325 120.200 0.127 0.000 2.485 356 E HA -0.069 4.280 4.350 -0.001 0.000 0.194 356 E C 0.339 176.994 176.600 0.092 0.000 1.098 356 E CA 0.410 56.870 56.400 0.100 0.000 0.878 356 E CB 0.198 29.941 29.700 0.073 0.000 0.939 356 E HN 0.644 nan 8.360 nan 0.000 0.503 357 K N -0.053 120.423 120.400 0.125 0.000 11.088 357 K HA -0.283 4.037 4.320 -0.001 0.000 0.518 357 K C 0.075 176.708 176.600 0.054 0.000 0.411 357 K CA 2.161 58.449 56.287 0.003 0.000 1.873 357 K CB -0.930 31.554 32.500 -0.026 0.000 0.794 357 K HN 0.126 nan 8.250 nan 0.000 1.246 358 R N 1.169 121.677 120.500 0.014 0.000 2.641 358 R HA 0.205 4.545 4.340 -0.001 0.000 0.269 358 R C 0.095 176.403 176.300 0.012 0.000 1.074 358 R CA 0.650 56.742 56.100 -0.013 0.000 1.133 358 R CB 0.107 30.388 30.300 -0.032 0.000 1.029 358 R HN 0.591 nan 8.270 nan 0.000 0.488 359 N N -0.043 118.643 118.700 -0.023 0.000 2.776 359 N HA -0.157 4.583 4.740 -0.001 0.000 0.249 359 N C -1.350 174.171 175.510 0.017 0.000 1.111 359 N CA 1.099 54.145 53.050 -0.007 0.000 0.711 359 N CB -0.769 37.732 38.487 0.024 0.000 1.065 359 N HN 0.446 nan 8.380 nan 0.000 0.556 360 S N -0.455 115.271 115.700 0.043 0.000 2.541 360 S HA 0.705 5.175 4.470 -0.001 0.000 0.280 360 S C 0.017 174.623 174.600 0.010 0.000 1.112 360 S CA -0.473 57.737 58.200 0.016 0.000 0.925 360 S CB 2.513 65.717 63.200 0.007 0.000 1.067 360 S HN 0.434 nan 8.310 nan 0.000 0.479 361 A N 2.026 124.828 122.820 -0.031 0.000 2.388 361 A HA 0.641 4.961 4.320 -0.001 0.000 0.257 361 A C -1.282 176.249 177.584 -0.087 0.000 1.095 361 A CA 0.097 52.148 52.037 0.023 0.000 0.791 361 A CB -0.114 18.901 19.000 0.026 0.000 1.029 361 A HN 0.695 nan 8.150 nan 0.000 0.489 362 Y N 0.598 120.927 120.300 0.049 0.000 2.468 362 Y HA 0.401 4.950 4.550 -0.001 0.000 0.342 362 Y C 0.255 176.212 175.900 0.095 0.000 1.021 362 Y CA -0.656 57.493 58.100 0.081 0.000 1.079 362 Y CB 1.790 40.269 38.460 0.031 0.000 1.226 362 Y HN 0.587 nan 8.280 nan 0.000 0.460 363 L N 3.093 124.464 121.223 0.246 0.000 2.742 363 L HA 0.193 4.533 4.340 -0.001 0.000 0.275 363 L C 0.929 177.949 176.870 0.249 0.000 1.141 363 L CA 1.290 56.257 54.840 0.212 0.000 0.987 363 L CB -0.501 41.680 42.059 0.204 0.000 1.319 363 L HN 1.061 nan 8.230 nan 0.000 0.478 364 G N 2.631 111.555 108.800 0.207 0.000 2.168 364 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.197 364 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.197 364 G C 0.677 175.641 174.900 0.106 0.000 0.997 364 G CA -0.222 44.998 45.100 0.200 0.000 0.658 364 G HN 0.580 nan 8.290 nan 0.000 0.513 365 K N 0.869 121.335 120.400 0.111 0.000 2.577 365 K HA 0.472 4.792 4.320 -0.001 0.000 0.210 365 K C 1.294 177.917 176.600 0.037 0.000 1.048 365 K CA 0.454 56.781 56.287 0.066 0.000 1.188 365 K CB 0.334 32.897 32.500 0.106 0.000 0.910 365 K HN 1.349 nan 8.250 nan 0.000 0.483 366 G N 1.687 110.494 108.800 0.012 0.000 2.582 366 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.222 366 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.222 366 G C -0.627 174.315 174.900 0.070 0.000 1.311 366 G CA -0.800 44.311 45.100 0.018 0.000 0.915 366 G HN 0.242 nan 8.290 nan 0.000 0.528 367 I N 0.103 120.739 120.570 0.109 0.000 2.638 367 I HA 0.480 4.650 4.170 -0.001 0.000 0.286 367 I C 0.750 176.999 176.117 0.219 0.000 1.088 367 I CA -0.758 60.598 61.300 0.094 0.000 1.397 367 I CB 0.818 38.847 38.000 0.049 0.000 1.414 367 I HN 0.481 nan 8.210 nan 0.000 0.566 368 V N 7.309 127.280 119.914 0.096 0.000 2.539 368 V HA 0.353 4.472 4.120 -0.001 0.000 0.292 368 V C -0.549 175.555 176.094 0.016 0.000 1.045 368 V CA -0.353 62.032 62.300 0.142 0.000 0.945 368 V CB 1.356 33.214 31.823 0.059 0.000 0.993 368 V HN 0.440 nan 8.190 nan 0.000 0.464 369 F N 2.671 122.678 119.950 0.095 0.000 2.507 369 F HA 0.538 5.065 4.527 -0.001 0.000 0.325 369 F C 0.311 176.111 175.800 0.000 0.000 1.116 369 F CA -0.641 57.381 58.000 0.037 0.000 0.930 369 F CB 1.961 40.977 39.000 0.027 0.000 1.146 369 F HN 0.400 nan 8.300 nan 0.000 0.447 370 N N 3.958 122.701 118.700 0.072 0.000 2.573 370 N HA 0.138 4.878 4.740 -0.001 0.000 0.262 370 N C 0.665 176.159 175.510 -0.026 0.000 1.029 370 N CA -0.420 52.614 53.050 -0.026 0.000 0.882 370 N CB 2.116 40.568 38.487 -0.060 0.000 1.204 370 N HN 0.679 nan 8.380 nan 0.000 0.519 371 K N 1.989 122.344 120.400 -0.074 0.000 2.032 371 K HA -0.148 4.172 4.320 -0.001 0.000 0.209 371 K C -0.119 176.526 176.600 0.075 0.000 1.048 371 K CA 1.644 57.945 56.287 0.023 0.000 0.927 371 K CB 0.135 32.675 32.500 0.066 0.000 0.712 371 K HN 0.611 nan 8.250 nan 0.000 0.441 372 Y N -2.084 118.257 120.300 0.069 0.000 2.609 372 Y HA 0.533 5.083 4.550 -0.000 0.000 0.342 372 Y C -1.254 174.671 175.900 0.042 0.000 1.058 372 Y CA -1.074 57.055 58.100 0.049 0.000 1.055 372 Y CB 1.789 40.271 38.460 0.037 0.000 1.292 372 Y HN -0.063 nan 8.280 nan 0.000 0.476 373 T N -0.769 113.919 114.554 0.224 0.000 3.505 373 T HA 0.610 4.959 4.350 -0.001 0.000 0.308 373 T C -0.362 174.409 174.700 0.118 0.000 0.767 373 T CA -0.173 62.007 62.100 0.134 0.000 1.194 373 T CB 0.122 69.021 68.868 0.051 0.000 0.997 373 T HN 1.351 nan 8.240 nan 0.000 0.504 374 G N 1.257 110.136 108.800 0.131 0.000 3.302 374 G HA2 0.819 4.779 3.960 -0.001 0.000 0.170 374 G HA3 0.819 4.779 3.960 -0.001 0.000 0.170 374 G C -0.420 174.505 174.900 0.041 0.000 1.119 374 G CA -0.363 44.773 45.100 0.060 0.000 0.826 374 G HN 0.587 nan 8.290 nan 0.000 0.646 375 S N -1.118 114.592 115.700 0.016 0.000 4.333 375 S HA 0.374 4.844 4.470 -0.001 0.000 0.203 375 S C 0.106 174.706 174.600 0.000 0.000 1.107 375 S CA -0.697 57.507 58.200 0.007 0.000 1.753 375 S CB 0.179 63.375 63.200 -0.007 0.000 1.009 375 S HN 0.248 nan 8.310 nan 0.000 0.779 376 R N 2.335 122.829 120.500 -0.010 0.000 2.808 376 R HA 0.248 4.587 4.340 -0.001 0.000 0.248 376 R C 0.499 176.783 176.300 -0.027 0.000 1.539 376 R CA 0.710 56.801 56.100 -0.015 0.000 1.071 376 R CB -1.210 29.080 30.300 -0.016 0.000 1.172 376 R HN 0.946 nan 8.270 nan 0.000 0.579 377 G N 1.994 110.774 108.800 -0.034 0.000 2.325 377 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.248 377 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.248 377 G C 0.267 175.117 174.900 -0.083 0.000 1.108 377 G CA 0.038 45.101 45.100 -0.062 0.000 0.881 377 G HN 0.671 nan 8.290 nan 0.000 0.494 378 K N -1.899 118.457 120.400 -0.075 0.000 3.274 378 K HA -0.223 4.096 4.320 -0.001 0.000 0.300 378 K C 0.890 177.464 176.600 -0.043 0.000 1.230 378 K CA 0.995 57.241 56.287 -0.067 0.000 0.884 378 K CB -1.636 30.756 32.500 -0.181 0.000 1.242 378 K HN 1.255 nan 8.250 nan 0.000 0.467 379 S N 0.529 116.203 115.700 -0.043 0.000 2.537 379 S HA 0.336 4.806 4.470 -0.001 0.000 0.286 379 S C 0.992 175.553 174.600 -0.065 0.000 1.299 379 S CA 0.850 59.018 58.200 -0.054 0.000 1.067 379 S CB 0.579 63.751 63.200 -0.048 0.000 0.864 379 S HN 0.763 nan 8.310 nan 0.000 0.494 380 G N 3.489 112.225 108.800 -0.107 0.000 2.387 380 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.270 380 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.270 380 G C 0.158 174.960 174.900 -0.164 0.000 0.957 380 G CA 0.047 45.041 45.100 -0.177 0.000 1.352 380 G HN 2.107 nan 8.290 nan 0.000 0.457 381 C N 0.044 119.249 119.300 -0.158 0.000 3.224 381 C HA 0.706 5.165 4.460 -0.001 0.000 0.348 381 C C -0.128 174.874 174.990 0.021 0.000 1.242 381 C CA -1.150 57.848 59.018 -0.032 0.000 1.180 381 C CB 1.442 29.211 27.740 0.049 0.000 1.458 381 C HN 1.042 nan 8.230 nan 0.000 0.485 382 N N 0.937 119.710 118.700 0.122 0.000 2.514 382 N HA 0.344 5.084 4.740 -0.001 0.000 0.277 382 N C -1.361 174.221 175.510 0.121 0.000 1.126 382 N CA 0.405 53.530 53.050 0.125 0.000 0.978 382 N CB 1.363 39.941 38.487 0.151 0.000 1.106 382 N HN 0.894 nan 8.380 nan 0.000 0.461 383 D N 1.890 122.354 120.400 0.108 0.000 2.453 383 D HA 0.387 5.026 4.640 -0.001 0.000 0.238 383 D C -0.539 175.835 176.300 0.123 0.000 1.088 383 D CA -0.425 53.658 54.000 0.137 0.000 0.854 383 D CB 1.078 41.945 40.800 0.112 0.000 1.076 383 D HN 0.619 nan 8.370 nan 0.000 0.533 384 A N 4.069 126.975 122.820 0.144 0.000 2.531 384 A HA 0.174 4.494 4.320 -0.001 0.000 0.236 384 A C 0.424 178.098 177.584 0.149 0.000 1.062 384 A CA -0.220 51.911 52.037 0.157 0.000 0.760 384 A CB 0.151 19.272 19.000 0.201 0.000 0.995 384 A HN 0.652 nan 8.150 nan 0.000 0.501 385 N N 3.728 122.517 118.700 0.149 0.000 2.520 385 N HA 0.167 4.906 4.740 -0.001 0.000 0.273 385 N C -1.651 173.941 175.510 0.138 0.000 1.155 385 N CA -1.378 51.747 53.050 0.125 0.000 0.967 385 N CB 0.952 39.498 38.487 0.098 0.000 1.092 385 N HN 0.436 nan 8.380 nan 0.000 0.457 386 P HA -0.191 nan 4.420 nan 0.000 0.215 386 P C 0.946 178.277 177.300 0.051 0.000 1.157 386 P CA 1.547 64.684 63.100 0.061 0.000 0.868 386 P CB 0.311 32.042 31.700 0.051 0.000 0.788 387 E N -0.229 120.013 120.200 0.069 0.000 2.097 387 E HA -0.249 4.101 4.350 -0.001 0.000 0.196 387 E C 2.218 178.877 176.600 0.098 0.000 1.000 387 E CA 1.344 57.783 56.400 0.067 0.000 0.804 387 E CB -1.706 28.036 29.700 0.071 0.000 0.740 387 E HN 0.311 nan 8.360 nan 0.000 0.454 388 Y N 1.812 122.113 120.300 0.001 0.000 2.220 388 Y HA -0.039 4.511 4.550 -0.000 0.000 0.291 388 Y C 2.328 178.220 175.900 -0.015 0.000 1.129 388 Y CA 0.865 58.971 58.100 0.009 0.000 1.161 388 Y CB -0.292 38.184 38.460 0.027 0.000 0.997 388 Y HN -0.098 nan 8.280 nan 0.000 0.522 389 I N 0.035 120.557 120.570 -0.081 0.000 2.127 389 I HA -0.368 3.802 4.170 -0.001 0.000 0.241 389 I C 2.697 178.622 176.117 -0.320 0.000 1.075 389 I CA 1.367 62.521 61.300 -0.244 0.000 1.334 389 I CB -0.954 36.973 38.000 -0.122 0.000 1.040 389 I HN 0.291 nan 8.210 nan 0.000 0.405 390 A N 0.451 123.160 122.820 -0.186 0.000 1.892 390 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 390 A C 2.255 179.719 177.584 -0.200 0.000 1.188 390 A CA 1.820 53.755 52.037 -0.171 0.000 0.631 390 A CB -0.574 18.378 19.000 -0.080 0.000 0.822 390 A HN 0.383 nan 8.150 nan 0.000 0.447 391 E N -0.030 120.067 120.200 -0.170 0.000 2.049 391 E HA -0.196 4.153 4.350 -0.001 0.000 0.198 391 E C 2.083 178.550 176.600 -0.222 0.000 1.007 391 E CA 1.341 57.653 56.400 -0.148 0.000 0.809 391 E CB -0.551 29.102 29.700 -0.079 0.000 0.749 391 E HN 0.695 nan 8.360 nan 0.000 0.450 392 L N 0.352 121.353 121.223 -0.370 0.000 2.079 392 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 392 L C 2.700 179.283 176.870 -0.478 0.000 1.081 392 L CA 1.272 55.875 54.840 -0.395 0.000 0.752 392 L CB -0.388 41.354 42.059 -0.528 0.000 0.896 392 L HN 0.073 nan 8.230 nan 0.000 0.433 393 R N -0.371 119.786 120.500 -0.572 0.000 2.088 393 R HA -0.191 4.148 4.340 -0.001 0.000 0.232 393 R C 2.454 178.583 176.300 -0.285 0.000 1.136 393 R CA 1.617 57.361 56.100 -0.595 0.000 0.926 393 R CB -0.476 29.551 30.300 -0.456 0.000 0.837 393 R HN 0.244 nan 8.270 nan 0.000 0.429 394 R N 1.060 121.449 120.500 -0.185 0.000 2.112 394 R HA -0.213 4.127 4.340 -0.001 0.000 0.242 394 R C 2.242 178.499 176.300 -0.072 0.000 1.137 394 R CA 2.036 58.080 56.100 -0.094 0.000 0.944 394 R CB -0.461 29.796 30.300 -0.072 0.000 0.857 394 R HN 0.227 nan 8.270 nan 0.000 0.435 395 I N 0.873 121.394 120.570 -0.082 0.000 2.127 395 I HA -0.305 3.864 4.170 -0.001 0.000 0.241 395 I C 1.908 178.013 176.117 -0.021 0.000 1.075 395 I CA 1.255 62.536 61.300 -0.030 0.000 1.334 395 I CB -0.266 37.741 38.000 0.011 0.000 1.040 395 I HN 0.221 nan 8.210 nan 0.000 0.405 396 L N 0.355 121.536 121.223 -0.070 0.000 2.762 396 L HA -0.035 4.305 4.340 -0.001 0.000 0.250 396 L C 1.687 178.584 176.870 0.045 0.000 1.160 396 L CA 0.161 54.988 54.840 -0.022 0.000 0.951 396 L CB -0.442 41.551 42.059 -0.110 0.000 1.148 396 L HN 0.181 nan 8.230 nan 0.000 0.424 397 S N -1.375 114.338 115.700 0.022 0.000 2.691 397 S HA -0.001 4.469 4.470 -0.001 0.000 0.241 397 S C 1.863 176.481 174.600 0.030 0.000 1.077 397 S CA -0.246 57.983 58.200 0.049 0.000 0.900 397 S CB 0.278 63.497 63.200 0.032 0.000 0.805 397 S HN 0.267 nan 8.310 nan 0.000 0.529 398 K N 1.953 122.363 120.400 0.016 0.000 1.969 398 K HA -0.090 4.230 4.320 -0.001 0.000 0.216 398 K C 0.999 177.613 176.600 0.022 0.000 1.048 398 K CA 1.481 57.777 56.287 0.015 0.000 0.948 398 K CB -0.368 32.137 32.500 0.009 0.000 0.726 398 K HN 0.160 nan 8.250 nan 0.000 0.442 399 E N 1.612 121.828 120.200 0.026 0.000 2.505 399 E HA -0.053 4.297 4.350 -0.001 0.000 0.197 399 E C 0.863 177.483 176.600 0.033 0.000 1.111 399 E CA 0.341 56.758 56.400 0.030 0.000 0.887 399 E CB -0.220 29.500 29.700 0.032 0.000 0.913 399 E HN 0.439 nan 8.360 nan 0.000 0.517 400 S N -0.831 114.891 115.700 0.037 0.000 3.973 400 S HA -0.305 4.165 4.470 -0.001 0.000 0.627 400 S C -0.161 174.473 174.600 0.057 0.000 2.126 400 S CA 0.776 59.001 58.200 0.041 0.000 4.069 400 S CB -0.845 62.376 63.200 0.036 0.000 0.220 400 S HN 0.394 nan 8.310 nan 0.000 0.739 401 V N 0.581 120.518 119.914 0.038 0.000 3.345 401 V HA -0.111 4.009 4.120 -0.001 0.000 0.481 401 V C -0.256 175.889 176.094 0.086 0.000 0.682 401 V CA 0.703 63.026 62.300 0.038 0.000 2.024 401 V CB -1.596 30.257 31.823 0.049 0.000 2.475 401 V HN 0.969 nan 8.190 nan 0.000 0.501 402 N N 5.890 124.595 118.700 0.008 0.000 2.499 402 N HA 0.746 5.486 4.740 -0.001 0.000 0.281 402 N C -0.336 175.240 175.510 0.111 0.000 1.098 402 N CA -0.282 52.743 53.050 -0.041 0.000 0.979 402 N CB 0.869 39.269 38.487 -0.145 0.000 1.121 402 N HN 0.803 nan 8.380 nan 0.000 0.466 403 W N 0.863 122.166 121.300 0.006 0.000 3.033 403 W HA 0.535 5.195 4.660 -0.001 0.000 0.336 403 W C -1.325 175.306 176.519 0.186 0.000 1.173 403 W CA -0.961 56.451 57.345 0.111 0.000 1.185 403 W CB 0.709 30.230 29.460 0.102 0.000 1.425 403 W HN 0.507 nan 8.180 nan 0.000 0.536 404 Q N 0.908 121.016 119.800 0.514 0.000 2.377 404 Q HA 0.531 4.870 4.340 -0.001 0.000 0.279 404 Q C -1.680 174.618 176.000 0.496 0.000 1.049 404 Q CA -0.684 55.391 55.803 0.454 0.000 0.825 404 Q CB 2.635 31.519 28.738 0.243 0.000 1.401 404 Q HN 0.379 nan 8.270 nan 0.000 0.404 405 T N 0.417 115.201 114.554 0.383 0.000 2.867 405 T HA 0.810 5.159 4.350 -0.001 0.000 0.282 405 T C -1.027 173.732 174.700 0.097 0.000 1.000 405 T CA 0.086 62.357 62.100 0.285 0.000 1.042 405 T CB 1.134 70.175 68.868 0.289 0.000 0.973 405 T HN 0.739 nan 8.240 nan 0.000 0.465 406 A N 3.554 126.412 122.820 0.065 0.000 2.532 406 A HA 0.846 5.166 4.320 -0.001 0.000 0.290 406 A C -0.960 176.594 177.584 -0.050 0.000 1.143 406 A CA -0.748 51.294 52.037 0.008 0.000 0.728 406 A CB 1.668 20.679 19.000 0.018 0.000 1.317 406 A HN 0.793 nan 8.150 nan 0.000 0.414 407 E N -0.189 119.987 120.200 -0.040 0.000 2.314 407 E HA 0.449 4.799 4.350 -0.001 0.000 0.272 407 E C -1.846 174.747 176.600 -0.010 0.000 0.884 407 E CA -0.772 55.596 56.400 -0.052 0.000 0.753 407 E CB 1.872 31.567 29.700 -0.008 0.000 1.213 407 E HN 0.532 nan 8.360 nan 0.000 0.432 408 L N 4.344 125.565 121.223 -0.003 0.000 2.404 408 L HA 0.385 4.725 4.340 -0.001 0.000 0.277 408 L C 0.091 176.967 176.870 0.010 0.000 1.184 408 L CA 1.180 56.018 54.840 -0.004 0.000 1.013 408 L CB -0.196 41.857 42.059 -0.010 0.000 1.318 408 L HN 0.690 nan 8.230 nan 0.000 0.435 409 G N 3.707 112.514 108.800 0.013 0.000 2.731 409 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.686 409 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.686 409 G C -0.409 174.516 174.900 0.042 0.000 1.395 409 G CA -0.235 44.878 45.100 0.021 0.000 0.870 409 G HN 0.961 nan 8.290 nan 0.000 0.591 410 K N 1.848 122.277 120.400 0.048 0.000 2.319 410 K HA 0.381 4.700 4.320 -0.001 0.000 0.277 410 K C 1.664 178.292 176.600 0.048 0.000 1.111 410 K CA -0.188 56.132 56.287 0.054 0.000 1.093 410 K CB 0.287 32.819 32.500 0.053 0.000 0.910 410 K HN 1.349 nan 8.250 nan 0.000 0.452 411 V N 1.713 121.663 119.914 0.060 0.000 0.689 411 V HA -0.449 3.670 4.120 -0.001 0.000 0.092 411 V C 0.974 177.091 176.094 0.038 0.000 0.824 411 V CA 2.085 64.418 62.300 0.055 0.000 3.107 411 V CB -0.869 30.978 31.823 0.041 0.000 0.218 411 V HN 0.980 nan 8.190 nan 0.000 0.142 412 D N 0.740 121.155 120.400 0.025 0.000 2.924 412 D HA 0.031 4.671 4.640 -0.001 0.000 0.239 412 D C 1.182 177.490 176.300 0.012 0.000 1.198 412 D CA 0.405 54.414 54.000 0.015 0.000 0.958 412 D CB 0.378 41.184 40.800 0.010 0.000 1.169 412 D HN 0.444 nan 8.370 nan 0.000 0.438 413 Q N -0.263 119.545 119.800 0.014 0.000 2.263 413 Q HA 0.209 4.548 4.340 -0.001 0.000 0.218 413 Q C 1.084 177.082 176.000 -0.004 0.000 0.992 413 Q CA 0.221 56.027 55.803 0.005 0.000 0.844 413 Q CB -0.386 28.356 28.738 0.007 0.000 1.126 413 Q HN 0.275 nan 8.270 nan 0.000 0.547 414 G N -0.453 108.342 108.800 -0.008 0.000 2.502 414 G HA2 0.522 4.481 3.960 -0.001 0.000 0.305 414 G HA3 0.522 4.481 3.960 -0.001 0.000 0.305 414 G C -0.344 174.551 174.900 -0.009 0.000 1.190 414 G CA 0.099 45.188 45.100 -0.018 0.000 0.933 414 G HN 0.293 nan 8.290 nan 0.000 0.503 415 G N -1.848 106.943 108.800 -0.014 0.000 2.461 415 G HA2 0.708 4.667 3.960 -0.001 0.000 0.329 415 G HA3 0.708 4.667 3.960 -0.001 0.000 0.329 415 G C -0.225 174.672 174.900 -0.006 0.000 1.170 415 G CA -0.036 45.060 45.100 -0.007 0.000 0.935 415 G HN 1.073 nan 8.290 nan 0.000 0.492 416 G N -2.330 106.473 108.800 0.006 0.000 2.695 416 G HA2 0.751 4.711 3.960 -0.001 0.000 0.290 416 G HA3 0.751 4.711 3.960 -0.001 0.000 0.290 416 G C -0.618 174.295 174.900 0.022 0.000 1.410 416 G CA -0.223 44.884 45.100 0.012 0.000 0.844 416 G HN 1.668 nan 8.290 nan 0.000 0.478 417 G N -0.075 108.747 108.800 0.037 0.000 2.213 417 G HA2 0.560 4.519 3.960 -0.001 0.000 0.249 417 G HA3 0.560 4.519 3.960 -0.001 0.000 0.249 417 G C -0.350 174.603 174.900 0.088 0.000 2.618 417 G CA 0.308 45.450 45.100 0.070 0.000 0.788 417 G HN 1.244 nan 8.290 nan 0.000 0.498 418 T N -0.203 114.418 114.554 0.112 0.000 2.927 418 T HA 0.599 4.948 4.350 -0.001 0.000 0.281 418 T C 1.661 176.394 174.700 0.054 0.000 0.998 418 T CA -0.461 61.682 62.100 0.072 0.000 1.019 418 T CB 1.498 70.397 68.868 0.052 0.000 1.061 418 T HN 1.125 nan 8.240 nan 0.000 0.518 419 I N -0.847 119.692 120.570 -0.052 0.000 3.620 419 I HA 0.365 4.534 4.170 -0.001 0.000 0.305 419 I C 1.874 177.840 176.117 -0.251 0.000 1.243 419 I CA -0.296 60.875 61.300 -0.214 0.000 1.196 419 I CB -0.801 37.100 38.000 -0.165 0.000 1.004 419 I HN 0.669 nan 8.210 nan 0.000 0.487 420 A N 1.966 124.718 122.820 -0.114 0.000 1.929 420 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 420 A C 2.187 179.722 177.584 -0.080 0.000 1.176 420 A CA 1.556 53.548 52.037 -0.075 0.000 0.628 420 A CB -0.877 18.127 19.000 0.007 0.000 0.816 420 A HN 0.780 nan 8.150 nan 0.000 0.444 421 Y N -0.780 119.492 120.300 -0.046 0.000 2.439 421 Y HA 0.057 4.607 4.550 -0.001 0.000 0.292 421 Y C 1.652 177.500 175.900 -0.086 0.000 1.130 421 Y CA 0.692 58.759 58.100 -0.054 0.000 1.254 421 Y CB -0.700 37.735 38.460 -0.042 0.000 1.000 421 Y HN 0.207 nan 8.280 nan 0.000 0.554 422 I N 0.435 120.496 120.570 -0.849 0.000 2.264 422 I HA -0.275 3.895 4.170 -0.001 0.000 0.248 422 I C 2.109 178.016 176.117 -0.350 0.000 1.111 422 I CA 1.556 62.472 61.300 -0.641 0.000 1.382 422 I CB -0.273 37.351 38.000 -0.626 0.000 1.060 422 I HN 0.325 nan 8.210 nan 0.000 0.418 423 L N -0.081 120.985 121.223 -0.262 0.000 2.463 423 L HA 0.128 4.467 4.340 -0.001 0.000 0.219 423 L C 2.598 179.448 176.870 -0.035 0.000 1.088 423 L CA 0.345 55.101 54.840 -0.139 0.000 0.849 423 L CB -0.281 41.675 42.059 -0.173 0.000 1.012 423 L HN 0.136 nan 8.230 nan 0.000 0.468 424 A N -0.249 122.535 122.820 -0.060 0.000 2.172 424 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 424 A C 2.058 179.637 177.584 -0.009 0.000 1.154 424 A CA 1.111 53.142 52.037 -0.010 0.000 0.701 424 A CB -0.398 18.605 19.000 0.005 0.000 0.789 424 A HN 0.435 nan 8.150 nan 0.000 0.465 425 E N -1.285 118.852 120.200 -0.105 0.000 2.331 425 E HA -0.210 4.140 4.350 -0.001 0.000 0.199 425 E C 1.049 177.553 176.600 -0.161 0.000 1.008 425 E CA 1.085 57.386 56.400 -0.164 0.000 0.843 425 E CB -0.174 29.346 29.700 -0.299 0.000 0.761 425 E HN 0.862 nan 8.360 nan 0.000 0.507 426 Y N -1.504 118.823 120.300 0.045 0.000 2.448 426 Y HA 0.126 4.676 4.550 -0.001 0.000 0.289 426 Y C 1.762 177.782 175.900 0.200 0.000 1.114 426 Y CA 0.411 58.579 58.100 0.113 0.000 1.235 426 Y CB 0.968 39.505 38.460 0.127 0.000 1.045 426 Y HN 0.204 nan 8.280 nan 0.000 0.554 427 G N -0.612 108.329 108.800 0.235 0.000 2.205 427 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.180 427 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.180 427 G C 0.234 175.031 174.900 -0.172 0.000 1.004 427 G CA -0.368 44.799 45.100 0.112 0.000 0.670 427 G HN 0.073 nan 8.290 nan 0.000 0.496 428 M N 0.429 119.992 119.600 -0.062 0.000 2.150 428 M HA 0.252 4.732 4.480 -0.001 0.000 0.278 428 M C 0.576 176.739 176.300 -0.229 0.000 1.213 428 M CA 0.639 55.857 55.300 -0.137 0.000 1.147 428 M CB 0.154 32.726 32.600 -0.047 0.000 1.371 428 M HN -0.025 nan 8.290 nan 0.000 0.444 429 Q N 1.770 121.358 119.800 -0.354 0.000 2.509 429 Q HA 0.417 4.757 4.340 -0.001 0.000 0.236 429 Q C -1.198 174.397 176.000 -0.674 0.000 1.073 429 Q CA -0.188 55.229 55.803 -0.643 0.000 0.867 429 Q CB 0.719 28.813 28.738 -1.074 0.000 1.181 429 Q HN 0.439 nan 8.270 nan 0.000 0.526 430 V N 2.730 122.478 119.914 -0.277 0.000 2.975 430 V HA 0.670 4.789 4.120 -0.001 0.000 0.318 430 V C 0.096 176.256 176.094 0.110 0.000 1.077 430 V CA -0.916 61.346 62.300 -0.064 0.000 1.000 430 V CB 2.299 34.099 31.823 -0.039 0.000 1.066 430 V HN 0.664 nan 8.190 nan 0.000 0.452 431 I N 0.061 120.720 120.570 0.148 0.000 2.828 431 I HA 0.364 4.534 4.170 -0.001 0.000 0.295 431 I C -1.584 174.538 176.117 0.008 0.000 1.459 431 I CA -0.401 60.989 61.300 0.151 0.000 1.015 431 I CB 2.384 40.559 38.000 0.291 0.000 1.345 431 I HN 0.588 nan 8.210 nan 0.000 0.449 432 D N 5.911 126.299 120.400 -0.019 0.000 2.312 432 D HA 0.359 4.999 4.640 -0.001 0.000 0.252 432 D C -0.731 175.424 176.300 -0.243 0.000 1.150 432 D CA 0.136 54.081 54.000 -0.092 0.000 0.870 432 D CB 1.347 42.123 40.800 -0.041 0.000 1.153 432 D HN 0.415 nan 8.370 nan 0.000 0.457 433 C N 1.081 120.218 119.300 -0.271 0.000 3.017 433 C HA 0.975 5.435 4.460 -0.001 0.000 0.380 433 C C 0.612 175.508 174.990 -0.157 0.000 1.583 433 C CA -0.232 58.559 59.018 -0.377 0.000 1.616 433 C CB 1.447 28.947 27.740 -0.400 0.000 2.145 433 C HN 0.833 nan 8.230 nan 0.000 0.466 434 G N -0.531 108.201 108.800 -0.113 0.000 2.340 434 G HA2 0.332 4.292 3.960 -0.001 0.000 0.527 434 G HA3 0.332 4.292 3.960 -0.001 0.000 0.527 434 G C -1.530 173.340 174.900 -0.051 0.000 1.381 434 G CA -0.341 44.736 45.100 -0.038 0.000 1.001 434 G HN 0.821 nan 8.290 nan 0.000 0.626 435 V N 0.182 120.078 119.914 -0.029 0.000 2.997 435 V HA 0.751 4.871 4.120 -0.001 0.000 0.311 435 V C 1.184 177.278 176.094 0.001 0.000 1.066 435 V CA 0.006 62.297 62.300 -0.015 0.000 1.039 435 V CB 1.501 33.321 31.823 -0.006 0.000 1.081 435 V HN 1.978 nan 8.190 nan 0.000 0.467 436 A N 3.508 126.340 122.820 0.019 0.000 2.274 436 A HA 0.741 5.061 4.320 -0.001 0.000 0.309 436 A C -0.529 177.066 177.584 0.018 0.000 1.226 436 A CA -0.373 51.675 52.037 0.019 0.000 0.853 436 A CB 0.096 19.119 19.000 0.039 0.000 1.146 436 A HN 0.747 nan 8.150 nan 0.000 0.518 437 L N 1.464 122.685 121.223 -0.003 0.000 2.298 437 L HA 0.596 4.936 4.340 -0.001 0.000 0.268 437 L C -0.855 176.000 176.870 -0.024 0.000 1.010 437 L CA -1.092 53.743 54.840 -0.008 0.000 0.812 437 L CB 1.602 43.650 42.059 -0.017 0.000 1.331 437 L HN 0.550 nan 8.230 nan 0.000 0.450 438 L N 2.130 123.334 121.223 -0.032 0.000 2.346 438 L HA 0.445 4.784 4.340 -0.001 0.000 0.276 438 L C -0.230 176.610 176.870 -0.050 0.000 1.006 438 L CA -0.152 54.660 54.840 -0.047 0.000 0.817 438 L CB 1.293 43.318 42.059 -0.058 0.000 1.272 438 L HN 0.830 nan 8.230 nan 0.000 0.421 442 A N 1.222 124.163 122.820 0.200 0.000 2.294 442 A HA 0.463 4.783 4.320 -0.001 0.000 0.330 442 A C -1.755 175.856 177.584 0.045 0.000 1.133 442 A CA -1.521 50.600 52.037 0.141 0.000 0.836 442 A CB 0.923 19.967 19.000 0.074 0.000 1.190 442 A HN -0.069 nan 8.150 nan 0.000 0.492 443 P HA -0.083 nan 4.420 nan 0.000 0.219 443 P C -0.652 176.348 177.300 -0.499 0.000 1.146 443 P CA 1.326 64.112 63.100 -0.524 0.000 0.808 443 P CB 0.102 31.289 31.700 -0.855 0.000 0.779 444 W N 0.068 121.326 121.300 -0.070 0.000 2.587 444 W HA 0.337 4.997 4.660 -0.000 0.000 0.324 444 W C -0.194 176.293 176.519 -0.052 0.000 1.008 444 W CA -0.559 56.765 57.345 -0.036 0.000 1.265 444 W CB 1.213 30.643 29.460 -0.050 0.000 1.328 444 W HN -0.251 nan 8.180 nan 0.000 0.432 445 E N 2.829 123.097 120.200 0.114 0.000 2.222 445 E HA 0.684 5.034 4.350 -0.001 0.000 0.267 445 E C -0.489 176.121 176.600 0.018 0.000 0.963 445 E CA -0.982 55.440 56.400 0.036 0.000 0.837 445 E CB 2.203 31.901 29.700 -0.003 0.000 1.183 445 E HN 0.271 nan 8.360 nan 0.000 0.403 446 I N 1.179 121.721 120.570 -0.046 0.000 2.603 446 I HA 0.378 4.548 4.170 -0.001 0.000 0.300 446 I C -0.391 175.723 176.117 -0.005 0.000 1.017 446 I CA -0.582 60.667 61.300 -0.085 0.000 1.098 446 I CB 1.890 39.730 38.000 -0.267 0.000 1.279 446 I HN 0.540 nan 8.210 nan 0.000 0.437 447 S N 2.164 117.895 115.700 0.053 0.000 2.579 447 S HA 0.467 4.937 4.470 -0.001 0.000 0.272 447 S C -0.855 173.837 174.600 0.153 0.000 1.141 447 S CA -0.794 57.460 58.200 0.090 0.000 0.843 447 S CB 1.851 65.102 63.200 0.085 0.000 1.122 447 S HN 0.524 nan 8.310 nan 0.000 0.468 448 S N 0.401 116.199 115.700 0.165 0.000 2.438 448 S HA 0.315 4.785 4.470 -0.001 0.000 0.293 448 S C 0.962 175.689 174.600 0.212 0.000 1.141 448 S CA -0.726 57.621 58.200 0.244 0.000 1.080 448 S CB 0.340 63.695 63.200 0.258 0.000 0.978 448 S HN 0.706 nan 8.310 nan 0.000 0.479 449 K N 3.599 124.184 120.400 0.308 0.000 2.074 449 K HA -0.173 4.146 4.320 -0.001 0.000 0.209 449 K C 2.274 178.845 176.600 -0.048 0.000 1.048 449 K CA 1.569 58.013 56.287 0.261 0.000 0.926 449 K CB -0.429 32.368 32.500 0.496 0.000 0.713 449 K HN 0.723 nan 8.250 nan 0.000 0.444 450 A N 2.285 124.997 122.820 -0.181 0.000 1.883 450 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 450 A C 1.774 179.199 177.584 -0.266 0.000 1.186 450 A CA 2.077 53.736 52.037 -0.630 0.000 0.624 450 A CB -0.493 17.936 19.000 -0.952 0.000 0.822 450 A HN 0.226 nan 8.150 nan 0.000 0.444 451 D N 0.055 120.398 120.400 -0.095 0.000 2.097 451 D HA -0.127 4.513 4.640 -0.001 0.000 0.195 451 D C 1.966 178.225 176.300 -0.069 0.000 0.989 451 D CA 1.382 55.352 54.000 -0.051 0.000 0.827 451 D CB -0.437 40.373 40.800 0.016 0.000 0.966 451 D HN 0.549 nan 8.370 nan 0.000 0.456 452 I N 0.462 121.015 120.570 -0.028 0.000 2.087 452 I HA -0.365 3.804 4.170 -0.001 0.000 0.240 452 I C 2.469 178.560 176.117 -0.044 0.000 1.054 452 I CA 1.395 62.694 61.300 -0.002 0.000 1.311 452 I CB -0.577 37.474 38.000 0.085 0.000 1.024 452 I HN -0.000 nan 8.210 nan 0.000 0.402 453 Y N 1.877 122.021 120.300 -0.260 0.000 2.030 453 Y HA -0.370 4.180 4.550 -0.000 0.000 0.274 453 Y C 2.591 178.349 175.900 -0.237 0.000 1.153 453 Y CA 2.308 60.206 58.100 -0.337 0.000 1.115 453 Y CB -0.660 37.266 38.460 -0.890 0.000 0.969 453 Y HN 0.121 nan 8.280 nan 0.000 0.488 454 E N -0.502 119.542 120.200 -0.259 0.000 2.086 454 E HA -0.220 4.130 4.350 -0.001 0.000 0.200 454 E C 2.246 178.682 176.600 -0.274 0.000 1.012 454 E CA 2.518 58.772 56.400 -0.243 0.000 0.812 454 E CB -0.666 28.980 29.700 -0.090 0.000 0.743 454 E HN 0.560 nan 8.360 nan 0.000 0.453 455 T N 0.292 114.682 114.554 -0.274 0.000 2.635 455 T HA -0.238 4.112 4.350 -0.001 0.000 0.267 455 T C 1.777 176.083 174.700 -0.657 0.000 1.040 455 T CA 1.764 63.594 62.100 -0.449 0.000 1.156 455 T CB -0.303 68.297 68.868 -0.446 0.000 0.863 455 T HN 0.201 nan 8.240 nan 0.000 0.430 456 K N 0.884 121.012 120.400 -0.452 0.000 2.020 456 K HA -0.196 4.123 4.320 -0.001 0.000 0.212 456 K C 2.122 178.585 176.600 -0.229 0.000 1.050 456 K CA 1.752 57.855 56.287 -0.306 0.000 0.929 456 K CB -0.207 32.215 32.500 -0.130 0.000 0.714 456 K HN 0.222 nan 8.250 nan 0.000 0.443 457 N N 0.233 118.754 118.700 -0.298 0.000 2.137 457 N HA -0.148 4.592 4.740 -0.001 0.000 0.190 457 N C 1.854 177.307 175.510 -0.095 0.000 1.017 457 N CA 1.437 54.358 53.050 -0.215 0.000 0.859 457 N CB -0.739 37.549 38.487 -0.333 0.000 1.002 457 N HN 0.440 nan 8.380 nan 0.000 0.428 458 G N 0.071 108.792 108.800 -0.133 0.000 2.418 458 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.217 458 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.217 458 G C 1.443 176.419 174.900 0.126 0.000 1.158 458 G CA 0.402 45.492 45.100 -0.016 0.000 0.771 458 G HN 0.384 nan 8.290 nan 0.000 0.545 459 Y N 1.758 122.045 120.300 -0.020 0.000 2.109 459 Y HA -0.213 4.337 4.550 -0.000 0.000 0.285 459 Y C 3.476 179.437 175.900 0.101 0.000 1.131 459 Y CA 1.080 59.189 58.100 0.015 0.000 1.121 459 Y CB -0.271 38.184 38.460 -0.009 0.000 0.987 459 Y HN 0.350 nan 8.280 nan 0.000 0.495 460 S N 0.873 116.708 115.700 0.225 0.000 2.387 460 S HA -0.249 4.221 4.470 -0.001 0.000 0.230 460 S C 1.765 176.448 174.600 0.139 0.000 1.035 460 S CA 0.935 59.219 58.200 0.140 0.000 1.014 460 S CB -0.827 62.412 63.200 0.065 0.000 0.836 460 S HN 0.362 nan 8.310 nan 0.000 0.466 461 A N -0.287 122.615 122.820 0.137 0.000 2.281 461 A HA 0.438 4.758 4.320 -0.001 0.000 0.231 461 A C 0.846 178.564 177.584 0.224 0.000 1.317 461 A CA -0.033 52.081 52.037 0.127 0.000 0.959 461 A CB -1.010 18.041 19.000 0.086 0.000 0.900 461 A HN 0.584 nan 8.150 nan 0.000 0.497 462 F N -0.295 119.684 119.950 0.049 0.000 2.775 462 F HA 0.252 4.779 4.527 -0.001 0.000 0.313 462 F C 1.099 176.919 175.800 0.035 0.000 1.121 462 F CA -0.613 57.415 58.000 0.047 0.000 1.206 462 F CB 0.092 39.136 39.000 0.073 0.000 1.052 462 F HN 0.255 nan 8.300 nan 0.000 0.524 463 L N -1.218 120.019 121.223 0.022 0.000 2.062 463 L HA 0.190 4.530 4.340 -0.001 0.000 0.202 463 L C 1.231 178.041 176.870 -0.100 0.000 1.079 463 L CA 0.739 55.549 54.840 -0.050 0.000 0.755 463 L CB -0.951 41.111 42.059 0.005 0.000 0.913 463 L HN -0.111 nan 8.230 nan 0.000 0.445 464 N N 1.601 120.266 118.700 -0.058 0.000 2.332 464 N HA 0.018 4.757 4.740 -0.001 0.000 0.282 464 N C 0.007 175.471 175.510 -0.076 0.000 1.288 464 N CA 0.102 53.117 53.050 -0.058 0.000 0.949 464 N CB -0.103 38.368 38.487 -0.027 0.000 1.108 464 N HN 0.419 nan 8.380 nan 0.000 0.542 465 N N 0.000 118.668 118.700 -0.054 0.000 1.763 465 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 465 N CA 0.000 53.021 53.050 -0.049 0.000 0.885 465 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 465 N HN 0.000 nan 8.380 nan 0.000 0.667