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 1v1r_1_A DATA FIRST_RESID 14 DATA SEQUENCE AEFIDKLEFI QPNVISGIPI YRVMDRQGQI INPSEDPHLP KEKVLKLYKS DATA SEQUENCE MTLLNTMDRI LYESQRQGRI SFYMTNYGEE GTHVGSAAAL DNTDLVFGQY DATA SEQUENCE REAGVLMYRD YPLELFMAQC YGNISDLGKG RQMPVHYGCK ERHFVTISSP DATA SEQUENCE LATQIPQAVG AAYAAKRANA NRVVICYFGE GAASEGDAHA GFNFAATLEC DATA SEQUENCE PIIFFCRNNX XXXXXXXSEQ YRGDGIAARG PGYGIMSIRV DGNDVFAVYN DATA SEQUENCE ATKEARRRAV AENQPFLIEA MTYXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE HPISRLRHYL LSQGWWDEEQ EKAWRKQSRR KVMEAFEQAE RKPKPNPNLL DATA SEQUENCE FSDVYQEMPA QLRKQQESLA RHLQTYGEHY PLDHFDK 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.441 177.584 -0.238 0.000 1.274 14 A CA 0.000 51.945 52.037 -0.153 0.000 0.836 14 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 15 E N -0.727 119.355 120.200 -0.198 0.000 2.359 15 E HA 0.641 4.992 4.350 0.001 0.000 0.255 15 E C -1.075 175.337 176.600 -0.313 0.000 1.191 15 E CA -0.205 56.069 56.400 -0.211 0.000 0.952 15 E CB 0.370 30.032 29.700 -0.065 0.000 1.152 15 E HN 0.371 nan 8.360 nan 0.000 0.496 16 F N 0.658 120.594 119.950 -0.024 0.000 2.378 16 F HA 0.435 4.962 4.527 0.001 0.000 0.325 16 F C 0.236 176.018 175.800 -0.030 0.000 1.097 16 F CA -0.408 57.575 58.000 -0.028 0.000 1.079 16 F CB 0.694 39.679 39.000 -0.025 0.000 1.240 16 F HN 0.197 nan 8.300 nan 0.000 0.519 17 I N 1.422 122.098 120.570 0.176 0.000 2.608 17 I HA 0.262 4.433 4.170 0.001 0.000 0.295 17 I C -0.481 175.671 176.117 0.060 0.000 1.049 17 I CA -0.598 60.749 61.300 0.078 0.000 1.063 17 I CB 1.731 39.744 38.000 0.022 0.000 1.248 17 I HN 0.724 nan 8.210 nan 0.000 0.424 18 D N 5.841 126.258 120.400 0.028 0.000 2.395 18 D HA 0.057 4.698 4.640 0.001 0.000 0.213 18 D C -0.291 176.004 176.300 -0.009 0.000 1.110 18 D CA -0.055 53.947 54.000 0.003 0.000 0.835 18 D CB 0.232 41.028 40.800 -0.006 0.000 0.965 18 D HN 0.430 nan 8.370 nan 0.000 0.505 19 K N 0.232 120.625 120.400 -0.011 0.000 2.318 19 K HA 0.438 4.759 4.320 0.001 0.000 0.249 19 K C -0.790 175.785 176.600 -0.041 0.000 0.942 19 K CA -1.069 55.207 56.287 -0.019 0.000 0.808 19 K CB 2.349 34.843 32.500 -0.011 0.000 1.189 19 K HN 0.028 nan 8.250 nan 0.000 0.428 20 L N 1.842 123.034 121.223 -0.051 0.000 2.313 20 L HA 0.229 4.569 4.340 0.001 0.000 0.282 20 L C -0.907 175.905 176.870 -0.097 0.000 1.092 20 L CA 0.177 54.953 54.840 -0.106 0.000 0.831 20 L CB 0.393 42.404 42.059 -0.081 0.000 1.159 20 L HN 0.752 nan 8.230 nan 0.000 0.442 21 E N 4.905 125.003 120.200 -0.171 0.000 2.294 21 E HA 0.243 4.594 4.350 0.001 0.000 0.272 21 E C -1.480 175.010 176.600 -0.184 0.000 0.896 21 E CA -0.544 55.800 56.400 -0.093 0.000 0.802 21 E CB 1.576 31.253 29.700 -0.040 0.000 1.267 21 E HN 0.367 nan 8.360 nan 0.000 0.406 22 F N 2.355 122.306 119.950 0.002 0.000 2.443 22 F HA 0.229 4.756 4.527 0.001 0.000 0.353 22 F C 0.766 176.565 175.800 -0.003 0.000 1.101 22 F CA -0.236 57.763 58.000 -0.001 0.000 1.226 22 F CB 0.423 39.422 39.000 -0.001 0.000 1.140 22 F HN 0.344 nan 8.300 nan 0.000 0.557 23 I N 3.997 124.655 120.570 0.147 0.000 2.452 23 I HA 0.044 4.215 4.170 0.001 0.000 0.287 23 I C 0.247 176.424 176.117 0.101 0.000 1.079 23 I CA 0.047 61.399 61.300 0.087 0.000 1.387 23 I CB 0.258 38.284 38.000 0.043 0.000 1.404 23 I HN 0.495 nan 8.210 nan 0.000 0.522 24 Q N 7.814 127.658 119.800 0.073 0.000 2.306 24 Q HA 0.267 4.608 4.340 0.001 0.000 0.241 24 Q C -2.110 173.912 176.000 0.035 0.000 0.948 24 Q CA -1.764 54.071 55.803 0.054 0.000 0.886 24 Q CB 0.515 29.279 28.738 0.043 0.000 1.227 24 Q HN 0.331 nan 8.270 nan 0.000 0.457 25 P HA 0.100 nan 4.420 nan 0.000 0.263 25 P C -0.804 176.508 177.300 0.021 0.000 1.601 25 P CA 0.673 63.786 63.100 0.021 0.000 1.161 25 P CB 0.038 31.752 31.700 0.023 0.000 1.730 26 N N -0.476 118.234 118.700 0.017 0.000 2.223 26 N HA -0.009 4.732 4.740 0.001 0.000 0.309 26 N C -0.748 174.769 175.510 0.011 0.000 0.844 26 N CA -0.163 52.897 53.050 0.016 0.000 0.672 26 N CB 0.444 38.942 38.487 0.018 0.000 2.157 26 N HN -0.091 nan 8.380 nan 0.000 0.984 27 V N 4.373 124.293 119.914 0.010 0.000 3.160 27 V HA -0.283 3.838 4.120 0.001 0.000 0.282 27 V C 1.138 177.231 176.094 -0.002 0.000 1.305 27 V CA 1.208 63.510 62.300 0.003 0.000 1.365 27 V CB -0.846 30.977 31.823 0.001 0.000 0.790 27 V HN 0.319 nan 8.190 nan 0.000 0.420 28 I N 2.291 122.860 120.570 -0.003 0.000 4.701 28 I HA -0.379 3.791 4.170 0.001 0.000 0.046 28 I C 0.948 177.065 176.117 0.001 0.000 0.626 28 I CA 2.153 63.451 61.300 -0.004 0.000 0.723 28 I CB -1.674 36.321 38.000 -0.009 0.000 0.675 28 I HN 0.934 nan 8.210 nan 0.000 0.157 29 S N -2.511 113.191 115.700 0.003 0.000 2.682 29 S HA 0.553 5.023 4.470 0.001 0.000 0.280 29 S C -0.196 174.410 174.600 0.011 0.000 1.207 29 S CA -0.379 57.825 58.200 0.008 0.000 0.987 29 S CB 0.648 63.853 63.200 0.008 0.000 1.263 29 S HN 0.864 nan 8.310 nan 0.000 0.494 30 G N 1.066 109.876 108.800 0.016 0.000 2.356 30 G HA2 0.482 4.443 3.960 0.001 0.000 0.273 30 G HA3 0.482 4.443 3.960 0.001 0.000 0.273 30 G C -0.312 174.597 174.900 0.014 0.000 1.213 30 G CA -0.233 44.879 45.100 0.019 0.000 0.955 30 G HN 0.520 nan 8.290 nan 0.000 0.454 31 I N 5.200 125.774 120.570 0.008 0.000 2.662 31 I HA 0.066 4.237 4.170 0.001 0.000 0.285 31 I C -1.170 174.956 176.117 0.016 0.000 1.161 31 I CA -1.121 60.182 61.300 0.004 0.000 1.415 31 I CB 0.930 38.924 38.000 -0.009 0.000 1.385 31 I HN 0.374 nan 8.210 nan 0.000 0.552 32 P HA 0.265 nan 4.420 nan 0.000 0.276 32 P C -0.669 176.662 177.300 0.052 0.000 1.252 32 P CA -0.259 62.864 63.100 0.038 0.000 0.802 32 P CB 1.102 32.827 31.700 0.041 0.000 1.035 33 I N 1.421 122.029 120.570 0.062 0.000 2.312 33 I HA 0.143 4.313 4.170 0.001 0.000 0.290 33 I C 0.294 176.480 176.117 0.115 0.000 1.008 33 I CA -1.039 60.304 61.300 0.071 0.000 1.226 33 I CB 0.364 38.394 38.000 0.050 0.000 1.371 33 I HN 0.310 nan 8.210 nan 0.000 0.468 34 Y N 8.273 128.570 120.300 -0.005 0.000 2.544 34 Y HA 0.197 4.747 4.550 0.001 0.000 0.330 34 Y C 0.148 176.052 175.900 0.008 0.000 1.136 34 Y CA -0.125 57.976 58.100 0.001 0.000 1.417 34 Y CB 0.251 38.709 38.460 -0.003 0.000 1.229 34 Y HN 0.534 nan 8.280 nan 0.000 0.532 35 R N 5.247 125.518 120.500 -0.382 0.000 2.533 35 R HA 0.505 4.845 4.340 0.001 0.000 0.288 35 R C -1.540 174.518 176.300 -0.404 0.000 1.039 35 R CA -0.534 55.355 56.100 -0.351 0.000 0.909 35 R CB 1.362 31.585 30.300 -0.127 0.000 1.195 35 R HN 0.647 nan 8.270 nan 0.000 0.438 36 V N 4.005 123.704 119.914 -0.358 0.000 2.922 36 V HA 0.217 4.337 4.120 0.001 0.000 0.242 36 V C 0.732 176.784 176.094 -0.070 0.000 1.094 36 V CA 0.723 62.895 62.300 -0.213 0.000 1.106 36 V CB 0.263 31.995 31.823 -0.152 0.000 0.799 36 V HN 0.758 nan 8.190 nan 0.000 0.474 37 M N 1.624 121.196 119.600 -0.045 0.000 2.326 37 M HA 0.456 4.937 4.480 0.001 0.000 0.306 37 M C -1.117 175.180 176.300 -0.006 0.000 1.054 37 M CA -0.793 54.514 55.300 0.013 0.000 0.922 37 M CB 1.841 34.467 32.600 0.044 0.000 1.632 37 M HN 0.327 nan 8.290 nan 0.000 0.436 38 D N 3.297 123.703 120.400 0.011 0.000 2.433 38 D HA 0.205 4.846 4.640 0.001 0.000 0.255 38 D C 0.328 176.637 176.300 0.015 0.000 1.226 38 D CA -0.285 53.718 54.000 0.005 0.000 1.015 38 D CB 0.589 41.391 40.800 0.003 0.000 1.091 38 D HN 0.698 nan 8.370 nan 0.000 0.527 39 R N -1.435 119.073 120.500 0.014 0.000 2.328 39 R HA -0.046 4.294 4.340 0.001 0.000 0.207 39 R C 0.905 177.196 176.300 -0.014 0.000 1.056 39 R CA 0.854 56.972 56.100 0.029 0.000 1.016 39 R CB -0.089 30.235 30.300 0.041 0.000 0.872 39 R HN 0.409 nan 8.270 nan 0.000 0.471 40 Q N -1.054 118.704 119.800 -0.070 0.000 2.246 40 Q HA 0.223 4.564 4.340 0.001 0.000 0.202 40 Q C 0.699 176.655 176.000 -0.074 0.000 0.883 40 Q CA 0.510 56.188 55.803 -0.208 0.000 0.952 40 Q CB 1.262 29.903 28.738 -0.163 0.000 1.078 40 Q HN 0.369 nan 8.270 nan 0.000 0.493 41 G N 0.021 108.862 108.800 0.068 0.000 2.153 41 G HA2 -0.266 3.695 3.960 0.001 0.000 0.252 41 G HA3 -0.266 3.695 3.960 0.001 0.000 0.252 41 G C -0.136 174.881 174.900 0.196 0.000 0.994 41 G CA -0.134 45.075 45.100 0.182 0.000 0.698 41 G HN 0.241 nan 8.290 nan 0.000 0.521 42 Q N -0.069 119.794 119.800 0.104 0.000 2.230 42 Q HA 0.461 4.802 4.340 0.001 0.000 0.253 42 Q C 0.700 176.755 176.000 0.090 0.000 0.919 42 Q CA -0.771 55.087 55.803 0.092 0.000 0.908 42 Q CB 1.597 30.354 28.738 0.031 0.000 1.245 42 Q HN 0.281 nan 8.270 nan 0.000 0.437 43 I N 3.287 123.915 120.570 0.096 0.000 2.533 43 I HA -0.048 4.123 4.170 0.001 0.000 0.284 43 I C 1.570 177.699 176.117 0.020 0.000 1.109 43 I CA 0.449 61.776 61.300 0.045 0.000 1.412 43 I CB 0.207 38.219 38.000 0.021 0.000 1.396 43 I HN 0.672 nan 8.210 nan 0.000 0.543 44 I N 4.683 125.256 120.570 0.004 0.000 2.584 44 I HA -0.078 4.093 4.170 0.001 0.000 0.255 44 I C 0.662 176.785 176.117 0.009 0.000 1.145 44 I CA 0.795 62.098 61.300 0.004 0.000 1.462 44 I CB 0.014 38.011 38.000 -0.005 0.000 1.102 44 I HN 0.591 nan 8.210 nan 0.000 0.433 45 N N 0.052 118.757 118.700 0.008 0.000 2.581 45 N HA 0.212 4.952 4.740 0.001 0.000 0.279 45 N C -2.215 173.301 175.510 0.010 0.000 1.124 45 N CA -1.852 51.209 53.050 0.018 0.000 0.833 45 N CB 1.558 40.066 38.487 0.035 0.000 1.338 45 N HN -0.274 nan 8.380 nan 0.000 0.533 46 P HA -0.151 nan 4.420 nan 0.000 0.218 46 P C 1.158 178.471 177.300 0.022 0.000 1.146 46 P CA 1.254 64.367 63.100 0.021 0.000 0.813 46 P CB 0.225 31.957 31.700 0.053 0.000 0.778 47 S N -0.931 114.788 115.700 0.032 0.000 2.442 47 S HA -0.133 4.337 4.470 0.001 0.000 0.236 47 S C 1.542 176.156 174.600 0.023 0.000 1.007 47 S CA 0.982 59.204 58.200 0.036 0.000 0.965 47 S CB -0.761 62.462 63.200 0.038 0.000 0.773 47 S HN 0.141 nan 8.310 nan 0.000 0.504 48 E N 1.108 121.316 120.200 0.013 0.000 2.474 48 E HA 0.179 4.529 4.350 0.001 0.000 0.195 48 E C -0.280 176.275 176.600 -0.076 0.000 1.039 48 E CA -0.078 56.341 56.400 0.031 0.000 0.881 48 E CB -0.213 29.558 29.700 0.118 0.000 0.970 48 E HN 0.528 nan 8.360 nan 0.000 0.486 49 D N 2.589 122.863 120.400 -0.210 0.000 2.450 49 D HA -0.020 4.621 4.640 0.001 0.000 0.247 49 D C -1.375 174.618 176.300 -0.511 0.000 1.162 49 D CA -1.489 52.224 54.000 -0.477 0.000 0.879 49 D CB 1.363 41.702 40.800 -0.768 0.000 1.163 49 D HN -0.065 nan 8.370 nan 0.000 0.472 50 P HA -0.075 nan 4.420 nan 0.000 0.233 50 P C -0.247 176.934 177.300 -0.197 0.000 1.167 50 P CA 0.235 63.199 63.100 -0.228 0.000 0.770 50 P CB 0.037 31.645 31.700 -0.154 0.000 0.837 51 H N -0.855 118.111 119.070 -0.175 0.000 2.527 51 H HA -0.134 4.423 4.556 0.001 0.000 0.321 51 H C 0.198 175.500 175.328 -0.043 0.000 1.092 51 H CA 0.166 56.167 56.048 -0.077 0.000 1.118 51 H CB -2.308 27.447 29.762 -0.012 0.000 1.536 51 H HN 0.300 nan 8.280 nan 0.000 0.407 52 L N 1.692 122.881 121.223 -0.058 0.000 2.426 52 L HA 0.159 4.499 4.340 0.001 0.000 0.271 52 L C -1.168 175.776 176.870 0.122 0.000 1.169 52 L CA -1.676 53.150 54.840 -0.022 0.000 0.836 52 L CB 0.257 42.238 42.059 -0.130 0.000 1.112 52 L HN 0.047 nan 8.230 nan 0.000 0.465 53 P HA 0.009 nan 4.420 nan 0.000 0.269 53 P C 0.248 177.461 177.300 -0.145 0.000 1.215 53 P CA -0.342 62.760 63.100 0.005 0.000 0.780 53 P CB 0.700 32.386 31.700 -0.023 0.000 0.898 54 K N 1.902 121.997 120.400 -0.509 0.000 2.059 54 K HA -0.267 4.053 4.320 0.001 0.000 0.212 54 K C 1.803 178.102 176.600 -0.503 0.000 1.050 54 K CA 2.080 57.703 56.287 -1.107 0.000 0.927 54 K CB -0.163 31.464 32.500 -1.454 0.000 0.714 54 K HN 0.519 nan 8.250 nan 0.000 0.447 55 E N 0.522 120.541 120.200 -0.302 0.000 2.110 55 E HA -0.248 4.103 4.350 0.001 0.000 0.193 55 E C 2.011 178.554 176.600 -0.094 0.000 0.988 55 E CA 1.384 57.679 56.400 -0.174 0.000 0.804 55 E CB 0.038 29.666 29.700 -0.120 0.000 0.745 55 E HN 0.263 nan 8.360 nan 0.000 0.458 56 K N 0.035 120.403 120.400 -0.054 0.000 2.002 56 K HA -0.128 4.193 4.320 0.001 0.000 0.209 56 K C 2.039 178.676 176.600 0.062 0.000 1.048 56 K CA 1.548 57.853 56.287 0.030 0.000 0.930 56 K CB -0.026 32.497 32.500 0.038 0.000 0.714 56 K HN 0.023 nan 8.250 nan 0.000 0.438 57 V N 1.652 121.611 119.914 0.075 0.000 2.407 57 V HA -0.244 3.877 4.120 0.001 0.000 0.248 57 V C 2.289 178.445 176.094 0.103 0.000 1.055 57 V CA 1.600 64.010 62.300 0.184 0.000 1.049 57 V CB -0.429 31.675 31.823 0.469 0.000 0.662 57 V HN 0.329 nan 8.190 nan 0.000 0.455 58 L N -0.191 121.032 121.223 -0.001 0.000 2.083 58 L HA -0.201 4.140 4.340 0.001 0.000 0.209 58 L C 2.602 179.412 176.870 -0.100 0.000 1.083 58 L CA 1.816 56.600 54.840 -0.093 0.000 0.752 58 L CB -0.574 41.403 42.059 -0.136 0.000 0.899 58 L HN 0.328 nan 8.230 nan 0.000 0.433 59 K N 0.675 121.047 120.400 -0.047 0.000 2.057 59 K HA -0.172 4.149 4.320 0.001 0.000 0.207 59 K C 2.154 178.797 176.600 0.072 0.000 1.049 59 K CA 1.164 57.438 56.287 -0.021 0.000 0.931 59 K CB -0.050 32.450 32.500 0.001 0.000 0.714 59 K HN 0.216 nan 8.250 nan 0.000 0.440 60 L N -0.021 121.282 121.223 0.134 0.000 1.990 60 L HA -0.249 4.092 4.340 0.001 0.000 0.213 60 L C 2.574 179.475 176.870 0.052 0.000 1.072 60 L CA 1.718 56.631 54.840 0.121 0.000 0.755 60 L CB -0.786 41.311 42.059 0.062 0.000 0.889 60 L HN 0.280 nan 8.230 nan 0.000 0.432 61 Y N 1.006 121.234 120.300 -0.120 0.000 2.145 61 Y HA -0.249 4.301 4.550 0.001 0.000 0.286 61 Y C 2.623 178.420 175.900 -0.172 0.000 1.145 61 Y CA 1.620 59.601 58.100 -0.198 0.000 1.148 61 Y CB -0.142 38.087 38.460 -0.385 0.000 0.981 61 Y HN -0.009 nan 8.280 nan 0.000 0.507 62 K N -0.557 119.655 120.400 -0.312 0.000 2.097 62 K HA -0.127 4.193 4.320 0.001 0.000 0.206 62 K C 2.260 178.871 176.600 0.017 0.000 1.049 62 K CA 1.437 57.523 56.287 -0.334 0.000 0.933 62 K CB -0.202 31.907 32.500 -0.652 0.000 0.717 62 K HN 0.212 nan 8.250 nan 0.000 0.442 63 S N 1.185 116.891 115.700 0.011 0.000 2.356 63 S HA -0.114 4.356 4.470 0.001 0.000 0.223 63 S C 1.934 176.563 174.600 0.049 0.000 1.032 63 S CA 1.279 59.529 58.200 0.084 0.000 1.005 63 S CB -0.110 63.181 63.200 0.153 0.000 0.867 63 S HN 0.250 nan 8.310 nan 0.000 0.449 64 M N 1.182 120.775 119.600 -0.012 0.000 2.117 64 M HA -0.114 4.367 4.480 0.001 0.000 0.262 64 M C 2.525 178.799 176.300 -0.042 0.000 1.065 64 M CA 1.758 57.042 55.300 -0.026 0.000 1.114 64 M CB -1.060 31.506 32.600 -0.055 0.000 1.361 64 M HN 0.519 nan 8.290 nan 0.000 0.408 65 T N -1.051 113.438 114.554 -0.108 0.000 2.942 65 T HA -0.047 4.303 4.350 0.001 0.000 0.265 65 T C 1.660 176.375 174.700 0.026 0.000 1.062 65 T CA 0.523 62.591 62.100 -0.053 0.000 1.139 65 T CB -0.426 68.415 68.868 -0.045 0.000 0.883 65 T HN 0.194 nan 8.240 nan 0.000 0.468 66 L N 0.637 121.931 121.223 0.119 0.000 2.093 66 L HA 0.225 4.565 4.340 0.001 0.000 0.208 66 L C 2.236 179.091 176.870 -0.024 0.000 1.085 66 L CA 1.212 56.083 54.840 0.052 0.000 0.755 66 L CB -1.061 41.097 42.059 0.166 0.000 0.904 66 L HN 0.263 nan 8.230 nan 0.000 0.435 67 L N 0.002 121.212 121.223 -0.021 0.000 2.046 67 L HA -0.241 4.100 4.340 0.001 0.000 0.208 67 L C 2.369 179.223 176.870 -0.026 0.000 1.077 67 L CA 1.948 56.743 54.840 -0.074 0.000 0.747 67 L CB -1.104 40.921 42.059 -0.056 0.000 0.896 67 L HN 0.509 nan 8.230 nan 0.000 0.432 68 N N -1.317 117.400 118.700 0.027 0.000 2.120 68 N HA -0.187 4.553 4.740 0.001 0.000 0.188 68 N C 1.574 177.118 175.510 0.058 0.000 1.024 68 N CA 1.936 55.049 53.050 0.105 0.000 0.852 68 N CB 0.018 38.559 38.487 0.089 0.000 1.003 68 N HN 0.434 nan 8.380 nan 0.000 0.424 69 T N 1.415 115.951 114.554 -0.030 0.000 2.746 69 T HA -0.134 4.217 4.350 0.001 0.000 0.267 69 T C 1.944 176.597 174.700 -0.079 0.000 1.039 69 T CA 1.262 63.315 62.100 -0.078 0.000 1.142 69 T CB -0.138 68.642 68.868 -0.147 0.000 0.866 69 T HN 0.293 nan 8.240 nan 0.000 0.444 70 M N 0.991 120.540 119.600 -0.084 0.000 2.086 70 M HA -0.151 4.329 4.480 0.001 0.000 0.261 70 M C 1.781 178.024 176.300 -0.094 0.000 1.067 70 M CA 1.774 57.012 55.300 -0.103 0.000 1.116 70 M CB -0.205 32.307 32.600 -0.147 0.000 1.348 70 M HN 0.018 nan 8.290 nan 0.000 0.407 71 D N 0.216 120.607 120.400 -0.015 0.000 2.116 71 D HA -0.189 4.451 4.640 0.001 0.000 0.193 71 D C 2.026 178.356 176.300 0.049 0.000 0.998 71 D CA 1.474 55.505 54.000 0.053 0.000 0.836 71 D CB -0.281 40.518 40.800 -0.002 0.000 0.951 71 D HN 0.412 nan 8.370 nan 0.000 0.449 72 R N -0.172 120.379 120.500 0.085 0.000 2.073 72 R HA -0.031 4.310 4.340 0.001 0.000 0.234 72 R C 2.566 178.848 176.300 -0.029 0.000 1.134 72 R CA 0.822 56.965 56.100 0.072 0.000 0.952 72 R CB -0.237 30.069 30.300 0.010 0.000 0.850 72 R HN 0.238 nan 8.270 nan 0.000 0.433 73 I N 0.416 120.899 120.570 -0.145 0.000 2.286 73 I HA -0.240 3.931 4.170 0.001 0.000 0.245 73 I C 2.050 177.971 176.117 -0.326 0.000 1.104 73 I CA 1.105 62.233 61.300 -0.286 0.000 1.397 73 I CB -0.072 37.702 38.000 -0.378 0.000 1.072 73 I HN 0.132 nan 8.210 nan 0.000 0.417 74 L N -0.833 120.173 121.223 -0.362 0.000 2.156 74 L HA -0.214 4.126 4.340 0.001 0.000 0.208 74 L C 2.608 179.129 176.870 -0.582 0.000 1.095 74 L CA 1.147 55.659 54.840 -0.548 0.000 0.770 74 L CB -0.652 40.799 42.059 -1.013 0.000 0.914 74 L HN 0.261 nan 8.230 nan 0.000 0.439 75 Y N 1.436 121.422 120.300 -0.523 0.000 2.181 75 Y HA -0.332 4.218 4.550 0.001 0.000 0.288 75 Y C 2.618 178.448 175.900 -0.116 0.000 1.146 75 Y CA 2.135 60.118 58.100 -0.195 0.000 1.164 75 Y CB 0.028 38.477 38.460 -0.018 0.000 0.982 75 Y HN 0.184 nan 8.280 nan 0.000 0.515 76 E N -0.407 119.788 120.200 -0.008 0.000 2.106 76 E HA -0.175 4.175 4.350 0.001 0.000 0.192 76 E C 2.422 178.962 176.600 -0.101 0.000 0.984 76 E CA 1.448 57.815 56.400 -0.055 0.000 0.806 76 E CB -0.608 29.076 29.700 -0.025 0.000 0.750 76 E HN 0.337 nan 8.360 nan 0.000 0.458 77 S N -0.607 115.038 115.700 -0.093 0.000 2.383 77 S HA -0.210 4.260 4.470 0.001 0.000 0.229 77 S C 1.918 176.487 174.600 -0.052 0.000 1.030 77 S CA 1.479 59.698 58.200 0.031 0.000 1.002 77 S CB -0.343 62.998 63.200 0.236 0.000 0.829 77 S HN 0.364 nan 8.310 nan 0.000 0.467 78 Q N 0.860 120.565 119.800 -0.159 0.000 2.046 78 Q HA -0.063 4.278 4.340 0.001 0.000 0.200 78 Q C 2.201 178.093 176.000 -0.179 0.000 0.975 78 Q CA 1.217 56.916 55.803 -0.173 0.000 0.836 78 Q CB -0.340 28.268 28.738 -0.216 0.000 0.896 78 Q HN 0.407 nan 8.270 nan 0.000 0.428 79 R N 0.488 120.830 120.500 -0.263 0.000 2.127 79 R HA -0.122 4.218 4.340 0.001 0.000 0.238 79 R C 2.007 178.255 176.300 -0.087 0.000 1.134 79 R CA 1.187 57.170 56.100 -0.194 0.000 0.975 79 R CB -0.330 29.846 30.300 -0.206 0.000 0.865 79 R HN 0.519 nan 8.270 nan 0.000 0.447 80 Q N -0.785 118.980 119.800 -0.059 0.000 2.403 80 Q HA 0.116 4.457 4.340 0.001 0.000 0.203 80 Q C 0.737 176.734 176.000 -0.005 0.000 0.932 80 Q CA 0.503 56.297 55.803 -0.014 0.000 0.945 80 Q CB 0.536 29.284 28.738 0.018 0.000 1.045 80 Q HN 0.522 nan 8.270 nan 0.000 0.511 81 G N 1.526 110.314 108.800 -0.021 0.000 2.148 81 G HA2 -0.332 3.629 3.960 0.001 0.000 0.254 81 G HA3 -0.332 3.629 3.960 0.001 0.000 0.254 81 G C 0.822 175.722 174.900 -0.000 0.000 0.981 81 G CA 0.494 45.588 45.100 -0.010 0.000 0.670 81 G HN 0.317 nan 8.290 nan 0.000 0.528 82 R N -0.291 120.216 120.500 0.012 0.000 2.119 82 R HA 0.227 4.567 4.340 0.001 0.000 0.222 82 R C 1.662 177.906 176.300 -0.094 0.000 1.088 82 R CA 1.438 57.563 56.100 0.042 0.000 0.984 82 R CB -0.040 30.354 30.300 0.157 0.000 0.884 82 R HN 0.757 nan 8.270 nan 0.000 0.447 83 I N -2.754 117.705 120.570 -0.185 0.000 2.797 83 I HA 0.273 4.444 4.170 0.001 0.000 0.307 83 I C 1.048 177.106 176.117 -0.098 0.000 1.033 83 I CA -0.759 60.374 61.300 -0.279 0.000 1.071 83 I CB 2.190 39.938 38.000 -0.419 0.000 1.255 83 I HN -0.178 nan 8.210 nan 0.000 0.445 84 S N 2.578 118.254 115.700 -0.041 0.000 2.489 84 S HA 0.186 4.657 4.470 0.001 0.000 0.228 84 S C 0.023 174.713 174.600 0.149 0.000 0.995 84 S CA 0.271 58.493 58.200 0.036 0.000 0.934 84 S CB -0.296 62.921 63.200 0.028 0.000 0.771 84 S HN 0.710 nan 8.310 nan 0.000 0.522 85 F N -0.357 119.561 119.950 -0.054 0.000 2.703 85 F HA 0.646 5.173 4.527 0.001 0.000 0.308 85 F C -1.929 173.900 175.800 0.049 0.000 1.126 85 F CA -1.491 56.487 58.000 -0.036 0.000 0.959 85 F CB 1.025 39.987 39.000 -0.063 0.000 1.297 85 F HN 0.022 nan 8.300 nan 0.000 0.441 86 Y N 4.894 124.642 120.300 -0.920 0.000 2.592 86 Y HA 0.737 5.288 4.550 0.001 0.000 0.334 86 Y C -1.875 173.500 175.900 -0.875 0.000 1.136 86 Y CA -1.425 56.251 58.100 -0.707 0.000 1.042 86 Y CB 1.971 40.241 38.460 -0.317 0.000 1.325 86 Y HN 0.580 nan 8.280 nan 0.000 0.457 87 M N 4.893 123.689 119.600 -1.340 0.000 2.267 87 M HA 0.348 4.829 4.480 0.001 0.000 0.289 87 M C -0.444 175.319 176.300 -0.896 0.000 1.043 87 M CA -0.763 54.010 55.300 -0.878 0.000 0.928 87 M CB 1.855 34.038 32.600 -0.694 0.000 1.613 87 M HN 0.779 nan 8.290 nan 0.000 0.450 88 T N -1.371 112.877 114.554 -0.509 0.000 2.810 88 T HA 0.405 4.756 4.350 0.001 0.000 0.277 88 T C 0.560 175.005 174.700 -0.425 0.000 0.973 88 T CA -0.567 61.221 62.100 -0.519 0.000 0.949 88 T CB 1.253 69.573 68.868 -0.913 0.000 1.075 88 T HN 0.645 nan 8.240 nan 0.000 0.537 89 N N -0.552 117.893 118.700 -0.426 0.000 2.200 89 N HA 0.111 4.852 4.740 0.001 0.000 0.224 89 N C -0.939 174.541 175.510 -0.049 0.000 1.179 89 N CA -0.107 52.820 53.050 -0.205 0.000 0.877 89 N CB 0.206 38.597 38.487 -0.160 0.000 1.072 89 N HN 0.531 nan 8.380 nan 0.000 0.519 90 Y N 1.060 121.366 120.300 0.010 0.000 2.632 90 Y HA 0.222 4.773 4.550 0.001 0.000 0.329 90 Y C 1.856 177.767 175.900 0.017 0.000 1.174 90 Y CA 0.350 58.480 58.100 0.050 0.000 1.469 90 Y CB -0.015 38.472 38.460 0.046 0.000 1.242 90 Y HN 0.276 nan 8.280 nan 0.000 0.540 91 G N 2.256 111.121 108.800 0.109 0.000 2.205 91 G HA2 -0.298 3.663 3.960 0.001 0.000 0.261 91 G HA3 -0.298 3.663 3.960 0.001 0.000 0.261 91 G C 0.757 175.608 174.900 -0.082 0.000 0.980 91 G CA 0.370 45.388 45.100 -0.136 0.000 0.632 91 G HN 0.635 nan 8.290 nan 0.000 0.533 92 E N -0.078 120.139 120.200 0.029 0.000 2.538 92 E HA 0.205 4.556 4.350 0.001 0.000 0.207 92 E C 1.546 178.245 176.600 0.165 0.000 1.002 92 E CA 0.219 56.690 56.400 0.119 0.000 0.952 92 E CB 0.259 30.079 29.700 0.199 0.000 1.031 92 E HN 0.585 nan 8.360 nan 0.000 0.476 93 E N 0.758 121.003 120.200 0.075 0.000 2.106 93 E HA -0.111 4.239 4.350 0.001 0.000 0.192 93 E C 2.081 178.712 176.600 0.051 0.000 0.984 93 E CA 1.257 57.705 56.400 0.079 0.000 0.806 93 E CB -0.239 29.514 29.700 0.088 0.000 0.750 93 E HN 0.290 nan 8.360 nan 0.000 0.458 94 G N 0.618 109.417 108.800 -0.001 0.000 2.394 94 G HA2 -0.273 3.688 3.960 0.001 0.000 0.214 94 G HA3 -0.273 3.688 3.960 0.001 0.000 0.214 94 G C 1.784 176.654 174.900 -0.050 0.000 1.176 94 G CA 1.447 46.522 45.100 -0.043 0.000 0.786 94 G HN 0.422 nan 8.290 nan 0.000 0.533 95 T N -1.036 113.488 114.554 -0.050 0.000 2.759 95 T HA -0.180 4.170 4.350 0.001 0.000 0.269 95 T C 2.064 176.540 174.700 -0.374 0.000 1.042 95 T CA 1.873 63.899 62.100 -0.124 0.000 1.140 95 T CB -0.515 68.296 68.868 -0.095 0.000 0.864 95 T HN 0.443 nan 8.240 nan 0.000 0.455 96 H N 0.205 119.194 119.070 -0.136 0.000 2.343 96 H HA 0.273 4.829 4.556 0.001 0.000 0.303 96 H C 2.474 177.710 175.328 -0.153 0.000 1.068 96 H CA 1.170 57.090 56.048 -0.212 0.000 1.359 96 H CB -0.267 29.362 29.762 -0.221 0.000 1.402 96 H HN 0.183 nan 8.280 nan 0.000 0.515 97 V N 0.171 120.080 119.914 -0.008 0.000 2.548 97 V HA -0.111 4.009 4.120 0.001 0.000 0.249 97 V C 2.527 178.505 176.094 -0.193 0.000 1.055 97 V CA 1.708 63.962 62.300 -0.075 0.000 1.065 97 V CB -0.868 30.972 31.823 0.028 0.000 0.681 97 V HN 0.638 nan 8.190 nan 0.000 0.462 98 G N 0.550 109.288 108.800 -0.104 0.000 2.421 98 G HA2 -0.264 3.696 3.960 0.001 0.000 0.216 98 G HA3 -0.264 3.696 3.960 0.001 0.000 0.216 98 G C 1.888 176.796 174.900 0.014 0.000 1.171 98 G CA 1.368 46.454 45.100 -0.023 0.000 0.775 98 G HN 0.630 nan 8.290 nan 0.000 0.543 99 S N 1.266 116.914 115.700 -0.086 0.000 2.371 99 S HA 0.190 4.661 4.470 0.001 0.000 0.224 99 S C 2.634 177.177 174.600 -0.095 0.000 1.029 99 S CA 1.399 59.535 58.200 -0.106 0.000 0.978 99 S CB -0.533 62.467 63.200 -0.334 0.000 0.833 99 S HN 0.579 nan 8.310 nan 0.000 0.466 100 A N 2.204 124.948 122.820 -0.126 0.000 1.940 100 A HA 0.229 4.550 4.320 0.001 0.000 0.219 100 A C 2.496 179.911 177.584 -0.282 0.000 1.176 100 A CA 1.811 53.773 52.037 -0.126 0.000 0.631 100 A CB -1.433 17.515 19.000 -0.087 0.000 0.814 100 A HN 0.894 nan 8.150 nan 0.000 0.446 101 A N -0.458 122.044 122.820 -0.530 0.000 2.015 101 A HA 0.249 4.569 4.320 0.001 0.000 0.219 101 A C 2.300 179.967 177.584 0.138 0.000 1.163 101 A CA 1.678 53.501 52.037 -0.357 0.000 0.646 101 A CB -0.685 18.153 19.000 -0.270 0.000 0.806 101 A HN 1.048 nan 8.150 nan 0.000 0.448 102 A N -0.822 122.027 122.820 0.049 0.000 2.167 102 A HA 0.400 4.720 4.320 0.001 0.000 0.214 102 A C 0.939 178.472 177.584 -0.086 0.000 1.151 102 A CA 0.076 52.016 52.037 -0.161 0.000 0.735 102 A CB -0.326 18.403 19.000 -0.452 0.000 0.802 102 A HN 0.442 nan 8.150 nan 0.000 0.467 103 L N 0.068 121.279 121.223 -0.019 0.000 2.439 103 L HA 0.314 4.654 4.340 0.001 0.000 0.259 103 L C -0.488 176.405 176.870 0.039 0.000 1.129 103 L CA -1.063 53.777 54.840 0.000 0.000 0.803 103 L CB 0.424 42.500 42.059 0.028 0.000 1.161 103 L HN 0.046 nan 8.230 nan 0.000 0.462 104 D N 0.562 120.971 120.400 0.014 0.000 2.341 104 D HA 0.045 4.685 4.640 0.001 0.000 0.245 104 D C 0.921 177.237 176.300 0.027 0.000 1.106 104 D CA -0.158 53.853 54.000 0.018 0.000 0.905 104 D CB 0.670 41.461 40.800 -0.015 0.000 1.202 104 D HN 0.362 nan 8.370 nan 0.000 0.426 105 N N 0.053 118.776 118.700 0.039 0.000 2.132 105 N HA -0.158 4.583 4.740 0.001 0.000 0.191 105 N C 1.410 176.892 175.510 -0.047 0.000 1.015 105 N CA 1.432 54.510 53.050 0.046 0.000 0.864 105 N CB -0.288 38.230 38.487 0.051 0.000 1.006 105 N HN 0.554 nan 8.380 nan 0.000 0.430 106 T N -2.783 111.660 114.554 -0.185 0.000 3.086 106 T HA 0.122 4.473 4.350 0.001 0.000 0.250 106 T C 0.075 174.547 174.700 -0.379 0.000 1.074 106 T CA -0.501 61.262 62.100 -0.562 0.000 0.988 106 T CB 0.088 68.678 68.868 -0.464 0.000 0.988 106 T HN -0.160 nan 8.240 nan 0.000 0.530 107 D N 2.063 122.376 120.400 -0.145 0.000 2.425 107 D HA 0.231 4.872 4.640 0.001 0.000 0.247 107 D C -0.186 176.112 176.300 -0.002 0.000 1.147 107 D CA -0.306 53.661 54.000 -0.056 0.000 0.879 107 D CB 0.943 41.733 40.800 -0.016 0.000 1.179 107 D HN 0.207 nan 8.370 nan 0.000 0.456 108 L N 3.376 124.620 121.223 0.035 0.000 2.331 108 L HA 0.226 4.567 4.340 0.001 0.000 0.278 108 L C -0.725 176.188 176.870 0.071 0.000 1.106 108 L CA -0.231 54.648 54.840 0.065 0.000 0.824 108 L CB 1.335 43.451 42.059 0.095 0.000 1.142 108 L HN 0.090 nan 8.230 nan 0.000 0.443 109 V N 5.697 125.594 119.914 -0.029 0.000 2.513 109 V HA 0.484 4.605 4.120 0.001 0.000 0.299 109 V C -0.527 175.381 176.094 -0.310 0.000 1.035 109 V CA -0.446 61.841 62.300 -0.021 0.000 0.889 109 V CB 1.453 33.298 31.823 0.037 0.000 0.988 109 V HN 0.518 nan 8.190 nan 0.000 0.440 110 F N 2.067 121.964 119.950 -0.088 0.000 2.546 110 F HA 0.902 5.429 4.527 0.001 0.000 0.320 110 F C 0.706 176.505 175.800 -0.002 0.000 1.076 110 F CA -0.134 57.797 58.000 -0.115 0.000 0.928 110 F CB 2.461 41.450 39.000 -0.017 0.000 1.189 110 F HN 0.682 nan 8.300 nan 0.000 0.465 111 G N 1.057 109.915 108.800 0.098 0.000 2.731 111 G HA2 0.506 4.467 3.960 0.001 0.000 0.309 111 G HA3 0.506 4.467 3.960 0.001 0.000 0.309 111 G C -1.424 173.519 174.900 0.072 0.000 1.273 111 G CA -0.156 45.042 45.100 0.163 0.000 0.798 111 G HN 0.467 nan 8.290 nan 0.000 0.509 112 Q N -2.542 117.283 119.800 0.041 0.000 3.011 112 Q HA 0.449 4.790 4.340 0.001 0.000 0.223 112 Q C 0.548 176.470 176.000 -0.129 0.000 1.127 112 Q CA -0.096 55.601 55.803 -0.176 0.000 0.412 112 Q CB -0.113 28.530 28.738 -0.158 0.000 5.323 112 Q HN 0.411 nan 8.270 nan 0.000 0.286 113 Y N -0.162 120.139 120.300 0.002 0.000 2.458 113 Y HA 0.379 4.929 4.550 0.001 0.000 0.254 113 Y C 0.664 176.505 175.900 -0.097 0.000 1.120 113 Y CA 0.281 58.344 58.100 -0.061 0.000 1.282 113 Y CB 0.904 39.335 38.460 -0.049 0.000 1.109 113 Y HN 0.154 nan 8.280 nan 0.000 0.526 114 R N 0.144 120.666 120.500 0.035 0.000 2.586 114 R HA 0.201 4.542 4.340 0.001 0.000 0.336 114 R C -0.004 175.936 176.300 -0.599 0.000 1.060 114 R CA 0.142 56.142 56.100 -0.166 0.000 1.079 114 R CB 0.301 30.573 30.300 -0.046 0.000 1.317 114 R HN 0.199 nan 8.270 nan 0.000 0.568 115 E N 0.221 120.200 120.200 -0.369 0.000 2.501 115 E HA 0.245 4.596 4.350 0.001 0.000 0.200 115 E C 1.316 177.803 176.600 -0.187 0.000 1.016 115 E CA 0.068 56.186 56.400 -0.471 0.000 0.921 115 E CB 0.700 30.360 29.700 -0.067 0.000 1.034 115 E HN 0.208 nan 8.360 nan 0.000 0.468 116 A N 0.447 123.188 122.820 -0.132 0.000 1.978 116 A HA -0.113 4.207 4.320 0.001 0.000 0.220 116 A C 2.272 179.809 177.584 -0.078 0.000 1.170 116 A CA 1.695 53.697 52.037 -0.058 0.000 0.636 116 A CB -0.943 18.029 19.000 -0.045 0.000 0.810 116 A HN 0.370 nan 8.150 nan 0.000 0.448 117 G N -0.539 108.188 108.800 -0.121 0.000 2.450 117 G HA2 -0.117 3.844 3.960 0.001 0.000 0.220 117 G HA3 -0.117 3.844 3.960 0.001 0.000 0.220 117 G C 1.462 176.408 174.900 0.077 0.000 1.130 117 G CA 1.201 46.298 45.100 -0.004 0.000 0.760 117 G HN 0.333 nan 8.290 nan 0.000 0.557 118 V N 0.825 120.766 119.914 0.045 0.000 2.295 118 V HA -0.145 3.975 4.120 0.001 0.000 0.246 118 V C 2.897 179.049 176.094 0.096 0.000 1.049 118 V CA 1.515 63.889 62.300 0.123 0.000 1.024 118 V CB -0.507 31.434 31.823 0.196 0.000 0.648 118 V HN 0.352 nan 8.190 nan 0.000 0.447 119 L N -1.189 119.962 121.223 -0.121 0.000 2.042 119 L HA -0.268 4.073 4.340 0.001 0.000 0.210 119 L C 2.532 179.447 176.870 0.076 0.000 1.076 119 L CA 2.067 56.768 54.840 -0.231 0.000 0.749 119 L CB -0.474 41.194 42.059 -0.651 0.000 0.893 119 L HN 0.376 nan 8.230 nan 0.000 0.432 120 M N -1.158 118.575 119.600 0.222 0.000 2.117 120 M HA -0.273 4.208 4.480 0.001 0.000 0.262 120 M C 2.173 178.575 176.300 0.170 0.000 1.065 120 M CA 1.798 57.251 55.300 0.255 0.000 1.114 120 M CB -0.604 32.098 32.600 0.170 0.000 1.361 120 M HN 0.181 nan 8.290 nan 0.000 0.408 121 Y N 0.506 120.851 120.300 0.075 0.000 2.224 121 Y HA -0.128 4.423 4.550 0.001 0.000 0.289 121 Y C 1.599 177.540 175.900 0.068 0.000 1.146 121 Y CA 1.783 59.922 58.100 0.065 0.000 1.182 121 Y CB -0.123 38.376 38.460 0.064 0.000 0.983 121 Y HN 0.192 nan 8.280 nan 0.000 0.524 122 R N 0.909 121.472 120.500 0.104 0.000 2.346 122 R HA -0.038 4.303 4.340 0.001 0.000 0.225 122 R C -0.433 175.874 176.300 0.011 0.000 0.987 122 R CA 0.812 56.939 56.100 0.045 0.000 1.106 122 R CB -0.317 30.055 30.300 0.120 0.000 1.090 122 R HN 0.338 nan 8.270 nan 0.000 0.502 123 D N -0.646 119.753 120.400 -0.001 0.000 2.870 123 D HA -0.251 4.390 4.640 0.001 0.000 0.228 123 D C -0.732 175.593 176.300 0.040 0.000 1.147 123 D CA 0.938 54.944 54.000 0.010 0.000 0.757 123 D CB -1.485 39.296 40.800 -0.031 0.000 1.091 123 D HN 0.303 nan 8.370 nan 0.000 0.429 124 Y N 0.881 121.106 120.300 -0.124 0.000 2.526 124 Y HA 0.279 4.830 4.550 0.001 0.000 0.330 124 Y C -1.855 173.918 175.900 -0.211 0.000 1.156 124 Y CA -1.484 56.447 58.100 -0.282 0.000 1.419 124 Y CB 0.570 38.655 38.460 -0.624 0.000 1.250 124 Y HN -0.115 nan 8.280 nan 0.000 0.540 125 P HA 0.037 nan 4.420 nan 0.000 0.268 125 P C 0.706 177.866 177.300 -0.234 0.000 1.204 125 P CA 0.175 63.088 63.100 -0.312 0.000 0.768 125 P CB 0.746 32.246 31.700 -0.333 0.000 0.842 126 L N 1.830 123.080 121.223 0.045 0.000 2.043 126 L HA -0.245 4.095 4.340 0.001 0.000 0.212 126 L C 2.294 179.218 176.870 0.091 0.000 1.075 126 L CA 1.763 56.714 54.840 0.185 0.000 0.752 126 L CB -0.636 41.489 42.059 0.111 0.000 0.891 126 L HN 0.545 nan 8.230 nan 0.000 0.432 127 E N 0.564 120.746 120.200 -0.030 0.000 2.160 127 E HA -0.232 4.118 4.350 0.001 0.000 0.195 127 E C 2.236 178.793 176.600 -0.071 0.000 0.991 127 E CA 1.148 57.520 56.400 -0.048 0.000 0.810 127 E CB 0.033 29.683 29.700 -0.082 0.000 0.742 127 E HN 0.530 nan 8.360 nan 0.000 0.466 128 L N -0.532 120.542 121.223 -0.249 0.000 2.249 128 L HA -0.008 4.332 4.340 0.001 0.000 0.207 128 L C 2.157 178.982 176.870 -0.075 0.000 1.090 128 L CA 0.126 54.779 54.840 -0.311 0.000 0.802 128 L CB -0.297 41.291 42.059 -0.784 0.000 0.947 128 L HN 0.127 nan 8.230 nan 0.000 0.453 129 F N 0.456 120.372 119.950 -0.056 0.000 2.095 129 F HA -0.258 4.269 4.527 0.001 0.000 0.298 129 F C 2.564 178.533 175.800 0.282 0.000 1.104 129 F CA 1.714 59.780 58.000 0.109 0.000 1.232 129 F CB -0.497 38.501 39.000 -0.004 0.000 0.987 129 F HN -0.005 nan 8.300 nan 0.000 0.475 130 M N -0.956 118.883 119.600 0.399 0.000 2.349 130 M HA -0.057 4.424 4.480 0.001 0.000 0.266 130 M C 2.399 178.912 176.300 0.354 0.000 1.076 130 M CA 1.183 56.715 55.300 0.387 0.000 1.126 130 M CB -0.541 32.233 32.600 0.291 0.000 1.392 130 M HN 0.156 nan 8.290 nan 0.000 0.440 131 A N -0.027 122.925 122.820 0.220 0.000 1.933 131 A HA -0.199 4.122 4.320 0.001 0.000 0.218 131 A C 2.176 179.892 177.584 0.221 0.000 1.175 131 A CA 1.475 53.613 52.037 0.169 0.000 0.628 131 A CB -0.621 18.427 19.000 0.081 0.000 0.814 131 A HN 0.439 nan 8.150 nan 0.000 0.444 132 Q N -0.245 119.729 119.800 0.290 0.000 2.046 132 Q HA -0.150 4.191 4.340 0.001 0.000 0.200 132 Q C 2.271 178.414 176.000 0.240 0.000 0.975 132 Q CA 1.959 57.936 55.803 0.290 0.000 0.836 132 Q CB -0.610 28.392 28.738 0.439 0.000 0.896 132 Q HN 0.674 nan 8.270 nan 0.000 0.428 133 C N -0.031 119.448 119.300 0.299 0.000 2.413 133 C HA -0.142 4.319 4.460 0.001 0.000 0.277 133 C C 2.364 177.319 174.990 -0.058 0.000 1.265 133 C CA 0.483 59.591 59.018 0.149 0.000 1.752 133 C CB -1.353 26.501 27.740 0.190 0.000 1.998 133 C HN 0.496 nan 8.230 nan 0.000 0.489 134 Y N 0.405 120.753 120.300 0.080 0.000 2.523 134 Y HA 0.229 4.780 4.550 0.001 0.000 0.279 134 Y C 2.037 177.931 175.900 -0.009 0.000 1.139 134 Y CA 0.865 58.969 58.100 0.006 0.000 1.296 134 Y CB -0.512 37.916 38.460 -0.052 0.000 1.045 134 Y HN 0.389 nan 8.280 nan 0.000 0.538 135 G N 1.662 110.537 108.800 0.126 0.000 2.305 135 G HA2 -0.367 3.593 3.960 0.001 0.000 0.287 135 G HA3 -0.367 3.593 3.960 0.001 0.000 0.287 135 G C -0.118 174.810 174.900 0.047 0.000 1.036 135 G CA 0.435 45.581 45.100 0.076 0.000 0.887 135 G HN 0.544 nan 8.290 nan 0.000 0.505 136 N N -0.855 117.884 118.700 0.064 0.000 2.448 136 N HA 0.489 5.230 4.740 0.001 0.000 0.274 136 N C 1.520 177.033 175.510 0.003 0.000 1.239 136 N CA -0.635 52.414 53.050 -0.001 0.000 0.982 136 N CB 0.534 39.007 38.487 -0.024 0.000 1.199 136 N HN 0.136 nan 8.380 nan 0.000 0.576 137 I N -0.774 119.785 120.570 -0.018 0.000 2.567 137 I HA -0.194 3.976 4.170 0.001 0.000 0.257 137 I C 0.763 176.885 176.117 0.008 0.000 1.184 137 I CA 0.995 62.296 61.300 0.002 0.000 1.451 137 I CB -0.101 37.895 38.000 -0.006 0.000 1.089 137 I HN 0.533 nan 8.210 nan 0.000 0.441 138 S N -0.167 115.532 115.700 -0.001 0.000 2.562 138 S HA -0.055 4.415 4.470 0.001 0.000 0.221 138 S C 0.468 175.079 174.600 0.018 0.000 0.975 138 S CA -0.041 58.157 58.200 -0.002 0.000 0.918 138 S CB -0.429 62.758 63.200 -0.022 0.000 0.772 138 S HN 0.461 nan 8.310 nan 0.000 0.531 139 D N 1.542 121.967 120.400 0.042 0.000 2.358 139 D HA 0.098 4.739 4.640 0.001 0.000 0.258 139 D C 0.971 177.311 176.300 0.067 0.000 1.223 139 D CA 0.024 54.068 54.000 0.073 0.000 0.886 139 D CB 0.349 41.205 40.800 0.093 0.000 1.120 139 D HN 0.087 nan 8.370 nan 0.000 0.482 140 L N 3.178 124.444 121.223 0.072 0.000 2.362 140 L HA 0.006 4.346 4.340 0.001 0.000 0.219 140 L C 2.152 179.066 176.870 0.072 0.000 1.134 140 L CA 0.921 55.800 54.840 0.065 0.000 0.807 140 L CB -0.161 41.936 42.059 0.064 0.000 0.927 140 L HN 0.552 nan 8.230 nan 0.000 0.447 141 G N -0.693 108.162 108.800 0.091 0.000 2.920 141 G HA2 -0.079 3.881 3.960 0.001 0.000 0.208 141 G HA3 -0.079 3.881 3.960 0.001 0.000 0.208 141 G C 0.866 175.806 174.900 0.067 0.000 1.159 141 G CA -0.206 44.945 45.100 0.084 0.000 0.784 141 G HN 0.374 nan 8.290 nan 0.000 0.535 142 K N -1.429 119.010 120.400 0.066 0.000 3.088 142 K HA -0.214 4.107 4.320 0.001 0.000 0.273 142 K C 1.359 177.996 176.600 0.063 0.000 1.111 142 K CA 0.363 56.687 56.287 0.061 0.000 0.803 142 K CB -1.667 30.867 32.500 0.055 0.000 1.226 142 K HN 1.029 nan 8.250 nan 0.000 0.485 143 G N -0.092 108.748 108.800 0.065 0.000 2.153 143 G HA2 -0.383 3.577 3.960 0.001 0.000 0.252 143 G HA3 -0.383 3.577 3.960 0.001 0.000 0.252 143 G C 0.708 175.632 174.900 0.041 0.000 0.994 143 G CA 0.873 46.009 45.100 0.061 0.000 0.698 143 G HN 0.494 nan 8.290 nan 0.000 0.521 144 R N -0.639 119.878 120.500 0.028 0.000 2.173 144 R HA 0.169 4.509 4.340 0.001 0.000 0.208 144 R C 1.486 177.764 176.300 -0.035 0.000 1.035 144 R CA 0.732 56.831 56.100 -0.002 0.000 1.004 144 R CB 0.105 30.403 30.300 -0.003 0.000 0.917 144 R HN 0.535 nan 8.270 nan 0.000 0.462 145 Q N 0.150 119.926 119.800 -0.041 0.000 2.195 145 Q HA 0.280 4.621 4.340 0.001 0.000 0.250 145 Q C -0.316 175.570 176.000 -0.189 0.000 0.988 145 Q CA -0.680 55.041 55.803 -0.137 0.000 0.911 145 Q CB 1.782 30.457 28.738 -0.105 0.000 1.258 145 Q HN 0.047 nan 8.270 nan 0.000 0.475 146 M N 1.827 121.181 119.600 -0.410 0.000 2.250 146 M HA 0.083 4.564 4.480 0.001 0.000 0.325 146 M C -2.105 174.113 176.300 -0.137 0.000 1.084 146 M CA -1.228 53.858 55.300 -0.358 0.000 1.161 146 M CB 0.154 32.396 32.600 -0.596 0.000 1.481 146 M HN 0.244 nan 8.290 nan 0.000 0.449 147 P HA -0.065 nan 4.420 nan 0.000 0.267 147 P C 0.055 177.497 177.300 0.237 0.000 1.201 147 P CA 0.284 63.485 63.100 0.168 0.000 0.775 147 P CB 0.273 32.099 31.700 0.210 0.000 0.854 148 V N -1.271 118.567 119.914 -0.127 0.000 3.191 148 V HA -0.270 3.850 4.120 0.001 0.000 0.181 148 V C -0.251 175.540 176.094 -0.504 0.000 0.444 148 V CA 1.573 63.465 62.300 -0.680 0.000 1.114 148 V CB -3.244 28.317 31.823 -0.437 0.000 1.275 148 V HN 0.645 nan 8.190 nan 0.000 1.153 149 H N 0.495 119.383 119.070 -0.304 0.000 2.588 149 H HA 0.640 5.197 4.556 0.001 0.000 0.223 149 H C 0.100 175.434 175.328 0.010 0.000 1.804 149 H CA -0.415 55.608 56.048 -0.042 0.000 1.269 149 H CB -0.365 29.427 29.762 0.050 0.000 1.670 149 H HN 0.684 nan 8.280 nan 0.000 0.539 150 Y N 0.131 120.578 120.300 0.245 0.000 2.314 150 Y HA 0.501 5.052 4.550 0.001 0.000 0.334 150 Y C 1.324 177.320 175.900 0.161 0.000 1.266 150 Y CA -0.421 57.759 58.100 0.134 0.000 1.391 150 Y CB 1.148 39.589 38.460 -0.033 0.000 1.306 150 Y HN 0.505 nan 8.280 nan 0.000 0.558 151 G N -0.680 108.256 108.800 0.226 0.000 2.703 151 G HA2 0.466 4.426 3.960 0.001 0.000 0.294 151 G HA3 0.466 4.426 3.960 0.001 0.000 0.294 151 G C -2.238 172.679 174.900 0.029 0.000 1.451 151 G CA -0.707 44.510 45.100 0.196 0.000 0.869 151 G HN 0.825 nan 8.290 nan 0.000 0.516 152 C N 2.781 122.099 119.300 0.030 0.000 2.727 152 C HA 0.566 5.026 4.460 0.001 0.000 0.369 152 C C 1.311 176.289 174.990 -0.019 0.000 1.067 152 C CA -0.720 58.291 59.018 -0.012 0.000 1.273 152 C CB 0.719 28.381 27.740 -0.130 0.000 1.778 152 C HN 1.036 nan 8.230 nan 0.000 0.467 153 K N 2.695 123.072 120.400 -0.039 0.000 2.057 153 K HA -0.162 4.159 4.320 0.001 0.000 0.206 153 K C 1.842 178.295 176.600 -0.245 0.000 1.050 153 K CA 2.216 58.431 56.287 -0.120 0.000 0.935 153 K CB -0.047 32.407 32.500 -0.078 0.000 0.715 153 K HN 0.887 nan 8.250 nan 0.000 0.439 154 E N 0.487 120.602 120.200 -0.141 0.000 2.118 154 E HA -0.192 4.158 4.350 0.001 0.000 0.195 154 E C 1.110 177.620 176.600 -0.150 0.000 0.992 154 E CA 1.103 57.419 56.400 -0.142 0.000 0.804 154 E CB 0.178 29.859 29.700 -0.031 0.000 0.741 154 E HN 0.253 nan 8.360 nan 0.000 0.458 155 R N -0.455 120.012 120.500 -0.056 0.000 2.466 155 R HA 0.138 4.479 4.340 0.001 0.000 0.279 155 R C -0.412 176.008 176.300 0.200 0.000 0.976 155 R CA 0.041 56.202 56.100 0.101 0.000 1.081 155 R CB 0.173 30.517 30.300 0.074 0.000 1.215 155 R HN 0.272 nan 8.270 nan 0.000 0.546 156 H N -0.554 118.551 119.070 0.058 0.000 2.692 156 H HA -0.235 4.322 4.556 0.001 0.000 0.316 156 H C -1.022 174.328 175.328 0.037 0.000 1.176 156 H CA 0.833 56.899 56.048 0.029 0.000 1.142 156 H CB -1.609 28.172 29.762 0.031 0.000 1.475 156 H HN 0.227 nan 8.280 nan 0.000 0.423 157 F N 0.950 120.860 119.950 -0.066 0.000 2.430 157 F HA 0.376 4.904 4.527 0.001 0.000 0.362 157 F C -0.214 175.486 175.800 -0.168 0.000 1.103 157 F CA -0.741 57.193 58.000 -0.111 0.000 1.045 157 F CB 0.786 39.709 39.000 -0.128 0.000 1.276 157 F HN -0.092 nan 8.300 nan 0.000 0.444 158 V N 4.528 124.159 119.914 -0.472 0.000 2.572 158 V HA 0.063 4.184 4.120 0.001 0.000 0.291 158 V C 0.669 176.638 176.094 -0.209 0.000 1.039 158 V CA -0.228 61.828 62.300 -0.407 0.000 1.055 158 V CB 0.791 32.097 31.823 -0.861 0.000 0.969 158 V HN 0.759 nan 8.190 nan 0.000 0.482 159 T N 7.012 121.548 114.554 -0.031 0.000 2.849 159 T HA 0.039 4.389 4.350 0.001 0.000 0.289 159 T C 0.353 175.087 174.700 0.057 0.000 1.010 159 T CA -0.098 62.050 62.100 0.079 0.000 1.161 159 T CB -0.308 68.608 68.868 0.080 0.000 0.989 159 T HN 0.285 nan 8.240 nan 0.000 0.523 160 I N 3.568 124.203 120.570 0.108 0.000 2.813 160 I HA 0.146 4.317 4.170 0.001 0.000 0.287 160 I C 1.079 177.236 176.117 0.067 0.000 1.196 160 I CA 0.118 61.439 61.300 0.034 0.000 1.421 160 I CB 0.154 38.150 38.000 -0.008 0.000 1.365 160 I HN 0.785 nan 8.210 nan 0.000 0.591 161 S N 2.757 118.461 115.700 0.008 0.000 2.570 161 S HA 0.455 4.926 4.470 0.001 0.000 0.286 161 S C 0.622 175.226 174.600 0.006 0.000 1.099 161 S CA -0.592 57.666 58.200 0.096 0.000 0.913 161 S CB 1.813 65.051 63.200 0.063 0.000 1.085 161 S HN 0.492 nan 8.310 nan 0.000 0.480 162 S N 1.256 117.058 115.700 0.172 0.000 2.368 162 S HA 0.074 4.545 4.470 0.001 0.000 0.225 162 S C -1.928 172.682 174.600 0.017 0.000 1.030 162 S CA 0.644 58.940 58.200 0.160 0.000 0.999 162 S CB -1.661 61.714 63.200 0.290 0.000 0.844 162 S HN 0.672 nan 8.310 nan 0.000 0.459 163 P HA 0.115 nan 4.420 nan 0.000 0.262 163 P C -0.521 176.750 177.300 -0.049 0.000 1.199 163 P CA 0.196 63.289 63.100 -0.012 0.000 0.763 163 P CB 0.157 31.849 31.700 -0.013 0.000 0.790 164 L N 2.743 123.941 121.223 -0.040 0.000 2.453 164 L HA 0.181 4.521 4.340 0.001 0.000 0.272 164 L C 1.387 178.218 176.870 -0.066 0.000 1.182 164 L CA 0.288 55.097 54.840 -0.051 0.000 0.858 164 L CB -0.235 41.816 42.059 -0.013 0.000 1.120 164 L HN 0.630 nan 8.230 nan 0.000 0.474 165 A N 1.215 123.990 122.820 -0.075 0.000 3.396 165 A HA -0.251 4.069 4.320 0.001 0.000 0.267 165 A C 1.624 179.118 177.584 -0.149 0.000 1.139 165 A CA 1.487 53.443 52.037 -0.134 0.000 1.115 165 A CB -2.316 16.569 19.000 -0.192 0.000 1.133 165 A HN 0.933 nan 8.150 nan 0.000 0.920 166 T N -1.011 113.482 114.554 -0.102 0.000 2.962 166 T HA -0.129 4.221 4.350 0.001 0.000 0.270 166 T C 1.767 176.408 174.700 -0.098 0.000 1.088 166 T CA 1.513 63.553 62.100 -0.100 0.000 1.127 166 T CB -0.352 68.481 68.868 -0.059 0.000 0.883 166 T HN 1.050 nan 8.240 nan 0.000 0.493 167 Q N 1.497 121.260 119.800 -0.061 0.000 2.369 167 Q HA 0.019 4.359 4.340 0.001 0.000 0.206 167 Q C 2.120 178.005 176.000 -0.192 0.000 0.963 167 Q CA 0.830 56.606 55.803 -0.045 0.000 0.894 167 Q CB -0.760 28.052 28.738 0.124 0.000 0.965 167 Q HN 0.619 nan 8.270 nan 0.000 0.475 168 I N 2.362 122.822 120.570 -0.183 0.000 2.142 168 I HA -0.162 4.008 4.170 0.001 0.000 0.240 168 I C -0.335 175.662 176.117 -0.200 0.000 1.078 168 I CA 1.330 62.516 61.300 -0.190 0.000 1.343 168 I CB -1.637 36.145 38.000 -0.363 0.000 1.046 168 I HN 0.158 nan 8.210 nan 0.000 0.405 169 P HA -0.125 nan 4.420 nan 0.000 0.222 169 P C 1.373 178.514 177.300 -0.265 0.000 1.153 169 P CA 1.345 64.268 63.100 -0.294 0.000 0.798 169 P CB -0.037 31.423 31.700 -0.401 0.000 0.796 170 Q N 0.236 119.863 119.800 -0.289 0.000 2.050 170 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 170 Q C 2.449 178.104 176.000 -0.575 0.000 0.980 170 Q CA 1.803 57.421 55.803 -0.308 0.000 0.840 170 Q CB -0.785 27.829 28.738 -0.207 0.000 0.898 170 Q HN 0.184 nan 8.270 nan 0.000 0.424 171 A N 0.552 122.793 122.820 -0.964 0.000 1.908 171 A HA -0.162 4.158 4.320 0.001 0.000 0.218 171 A C 2.367 179.728 177.584 -0.372 0.000 1.181 171 A CA 1.518 52.911 52.037 -1.073 0.000 0.627 171 A CB -0.777 17.729 19.000 -0.824 0.000 0.818 171 A HN 0.220 nan 8.150 nan 0.000 0.445 172 V N -0.068 119.722 119.914 -0.207 0.000 2.343 172 V HA -0.196 3.925 4.120 0.001 0.000 0.247 172 V C 2.820 178.923 176.094 0.015 0.000 1.051 172 V CA 1.968 64.239 62.300 -0.048 0.000 1.036 172 V CB -1.569 30.287 31.823 0.054 0.000 0.654 172 V HN 0.610 nan 8.190 nan 0.000 0.451 173 G N -0.326 108.462 108.800 -0.019 0.000 2.418 173 G HA2 -0.216 3.745 3.960 0.001 0.000 0.217 173 G HA3 -0.216 3.745 3.960 0.001 0.000 0.217 173 G C 1.765 176.727 174.900 0.103 0.000 1.158 173 G CA 1.070 46.202 45.100 0.054 0.000 0.771 173 G HN 0.618 nan 8.290 nan 0.000 0.545 174 A N 1.074 123.930 122.820 0.061 0.000 1.933 174 A HA 0.280 4.600 4.320 0.001 0.000 0.218 174 A C 2.790 180.440 177.584 0.111 0.000 1.175 174 A CA 2.202 54.320 52.037 0.134 0.000 0.628 174 A CB -0.682 18.482 19.000 0.273 0.000 0.814 174 A HN 0.768 nan 8.150 nan 0.000 0.444 175 A N -1.687 121.174 122.820 0.069 0.000 1.930 175 A HA -0.075 4.245 4.320 0.001 0.000 0.217 175 A C 2.119 179.741 177.584 0.065 0.000 1.175 175 A CA 1.534 53.599 52.037 0.045 0.000 0.627 175 A CB -0.760 18.236 19.000 -0.006 0.000 0.815 175 A HN 0.681 nan 8.150 nan 0.000 0.443 176 Y N 0.629 120.935 120.300 0.011 0.000 2.181 176 Y HA -0.112 4.439 4.550 0.001 0.000 0.288 176 Y C 2.653 178.567 175.900 0.023 0.000 1.146 176 Y CA 1.337 59.449 58.100 0.020 0.000 1.164 176 Y CB -0.400 38.079 38.460 0.032 0.000 0.982 176 Y HN 0.313 nan 8.280 nan 0.000 0.515 177 A N 0.283 123.193 122.820 0.150 0.000 1.933 177 A HA -0.142 4.179 4.320 0.001 0.000 0.218 177 A C 2.388 179.968 177.584 -0.007 0.000 1.175 177 A CA 1.851 53.935 52.037 0.078 0.000 0.628 177 A CB -1.446 17.624 19.000 0.116 0.000 0.814 177 A HN 0.588 nan 8.150 nan 0.000 0.444 178 A N -0.130 122.690 122.820 0.000 0.000 1.930 178 A HA -0.148 4.173 4.320 0.001 0.000 0.217 178 A C 2.111 179.657 177.584 -0.064 0.000 1.175 178 A CA 1.963 53.991 52.037 -0.016 0.000 0.627 178 A CB -0.448 18.553 19.000 0.002 0.000 0.815 178 A HN 0.589 nan 8.150 nan 0.000 0.443 179 K N -0.476 119.852 120.400 -0.119 0.000 2.032 179 K HA -0.167 4.153 4.320 0.001 0.000 0.209 179 K C 2.211 178.707 176.600 -0.174 0.000 1.048 179 K CA 1.389 57.578 56.287 -0.162 0.000 0.927 179 K CB -0.191 32.162 32.500 -0.246 0.000 0.712 179 K HN 0.336 nan 8.250 nan 0.000 0.441 180 R N -0.158 120.207 120.500 -0.225 0.000 2.115 180 R HA -0.056 4.284 4.340 0.001 0.000 0.230 180 R C 2.198 178.452 176.300 -0.077 0.000 1.111 180 R CA 1.147 57.149 56.100 -0.163 0.000 0.976 180 R CB -0.282 29.929 30.300 -0.149 0.000 0.870 180 R HN 0.292 nan 8.270 nan 0.000 0.445 181 A N 0.895 123.682 122.820 -0.055 0.000 2.167 181 A HA -0.063 4.257 4.320 0.001 0.000 0.214 181 A C 0.430 177.998 177.584 -0.026 0.000 1.151 181 A CA 0.037 52.059 52.037 -0.024 0.000 0.735 181 A CB -0.200 18.796 19.000 -0.006 0.000 0.802 181 A HN 0.443 nan 8.150 nan 0.000 0.467 182 N N -2.005 116.670 118.700 -0.041 0.000 2.621 182 N HA -0.182 4.558 4.740 0.001 0.000 0.269 182 N C 0.583 176.078 175.510 -0.026 0.000 1.154 182 N CA 0.619 53.647 53.050 -0.036 0.000 0.696 182 N CB -0.922 37.547 38.487 -0.030 0.000 0.878 182 N HN 0.615 nan 8.380 nan 0.000 0.550 183 A N 1.312 124.115 122.820 -0.028 0.000 2.055 183 A HA 0.123 4.443 4.320 0.001 0.000 0.205 183 A C 1.143 178.712 177.584 -0.024 0.000 1.235 183 A CA 0.863 52.887 52.037 -0.022 0.000 0.822 183 A CB 0.161 19.148 19.000 -0.021 0.000 0.903 183 A HN 0.660 nan 8.150 nan 0.000 0.473 184 N N -0.248 118.436 118.700 -0.028 0.000 2.714 184 N HA -0.178 4.562 4.740 0.001 0.000 0.252 184 N C -0.108 175.382 175.510 -0.034 0.000 1.014 184 N CA 1.102 54.134 53.050 -0.030 0.000 0.735 184 N CB -0.776 37.695 38.487 -0.026 0.000 0.924 184 N HN 0.768 nan 8.380 nan 0.000 0.540 185 R N -0.257 120.222 120.500 -0.034 0.000 2.807 185 R HA 0.683 5.023 4.340 0.001 0.000 0.276 185 R C -1.017 175.263 176.300 -0.033 0.000 0.979 185 R CA -0.690 55.388 56.100 -0.036 0.000 0.928 185 R CB 1.737 32.018 30.300 -0.031 0.000 1.191 185 R HN -0.066 nan 8.270 nan 0.000 0.471 186 V N 2.909 122.803 119.914 -0.034 0.000 2.914 186 V HA 0.485 4.606 4.120 0.001 0.000 0.314 186 V C -0.657 175.429 176.094 -0.014 0.000 1.084 186 V CA -0.855 61.424 62.300 -0.035 0.000 0.963 186 V CB 2.206 33.995 31.823 -0.057 0.000 1.025 186 V HN 0.530 nan 8.190 nan 0.000 0.432 187 V N 4.149 124.055 119.914 -0.013 0.000 2.483 187 V HA 0.558 4.679 4.120 0.001 0.000 0.295 187 V C -0.308 175.772 176.094 -0.024 0.000 1.035 187 V CA -0.512 61.809 62.300 0.034 0.000 0.896 187 V CB 1.825 33.690 31.823 0.071 0.000 0.986 187 V HN 0.735 nan 8.190 nan 0.000 0.447 188 I N 3.922 124.501 120.570 0.016 0.000 2.530 188 I HA 0.639 4.810 4.170 0.001 0.000 0.297 188 I C -0.901 175.220 176.117 0.006 0.000 1.011 188 I CA -0.256 60.994 61.300 -0.083 0.000 1.107 188 I CB 1.451 39.346 38.000 -0.175 0.000 1.285 188 I HN 0.766 nan 8.210 nan 0.000 0.436 189 C N 7.578 126.864 119.300 -0.024 0.000 2.383 189 C HA 0.551 5.012 4.460 0.001 0.000 0.330 189 C C -1.002 174.159 174.990 0.285 0.000 1.168 189 C CA -0.416 58.728 59.018 0.210 0.000 1.374 189 C CB -0.173 27.721 27.740 0.257 0.000 2.014 189 C HN 0.717 nan 8.230 nan 0.000 0.439 190 Y N 5.735 126.248 120.300 0.355 0.000 2.334 190 Y HA 0.740 5.291 4.550 0.001 0.000 0.328 190 Y C 0.303 176.428 175.900 0.375 0.000 1.130 190 Y CA -0.064 58.208 58.100 0.286 0.000 1.163 190 Y CB 0.932 39.529 38.460 0.227 0.000 1.207 190 Y HN 0.728 nan 8.280 nan 0.000 0.471 191 F N -1.179 119.002 119.950 0.384 0.000 2.741 191 F HA 0.800 5.327 4.527 0.001 0.000 0.311 191 F C -0.348 175.593 175.800 0.235 0.000 1.149 191 F CA -1.751 56.393 58.000 0.240 0.000 0.930 191 F CB 0.523 39.618 39.000 0.159 0.000 1.312 191 F HN 0.594 nan 8.300 nan 0.000 0.450 192 G N 0.076 109.069 108.800 0.321 0.000 2.522 192 G HA2 0.428 4.389 3.960 0.001 0.000 0.304 192 G HA3 0.428 4.389 3.960 0.001 0.000 0.304 192 G C 0.353 175.435 174.900 0.303 0.000 1.210 192 G CA -0.087 45.153 45.100 0.233 0.000 0.960 192 G HN 0.941 nan 8.290 nan 0.000 0.497 193 E N -0.044 120.298 120.200 0.237 0.000 2.150 193 E HA -0.061 4.290 4.350 0.001 0.000 0.193 193 E C 2.097 178.858 176.600 0.269 0.000 0.985 193 E CA 1.410 57.977 56.400 0.278 0.000 0.814 193 E CB -0.970 28.918 29.700 0.313 0.000 0.752 193 E HN 0.483 nan 8.360 nan 0.000 0.466 194 G N 1.675 110.601 108.800 0.211 0.000 2.453 194 G HA2 -0.219 3.741 3.960 0.001 0.000 0.215 194 G HA3 -0.219 3.741 3.960 0.001 0.000 0.215 194 G C 1.875 176.853 174.900 0.130 0.000 1.201 194 G CA 1.865 47.058 45.100 0.155 0.000 0.784 194 G HN 0.509 nan 8.290 nan 0.000 0.545 195 A N 1.109 124.018 122.820 0.149 0.000 1.986 195 A HA 0.155 4.476 4.320 0.001 0.000 0.220 195 A C 2.711 180.296 177.584 0.001 0.000 1.171 195 A CA 2.296 54.385 52.037 0.087 0.000 0.640 195 A CB -0.681 18.402 19.000 0.139 0.000 0.811 195 A HN 0.940 nan 8.150 nan 0.000 0.451 196 A N -0.933 121.946 122.820 0.098 0.000 2.121 196 A HA 0.035 4.355 4.320 0.001 0.000 0.218 196 A C 2.231 179.786 177.584 -0.049 0.000 1.154 196 A CA 1.619 53.645 52.037 -0.019 0.000 0.679 196 A CB -0.545 18.587 19.000 0.221 0.000 0.795 196 A HN 0.425 nan 8.150 nan 0.000 0.458 197 S N 0.054 115.764 115.700 0.016 0.000 2.489 197 S HA 0.002 4.472 4.470 0.001 0.000 0.228 197 S C 0.700 175.270 174.600 -0.049 0.000 0.995 197 S CA 0.121 58.325 58.200 0.007 0.000 0.934 197 S CB -0.083 63.143 63.200 0.044 0.000 0.771 197 S HN 0.578 nan 8.310 nan 0.000 0.522 198 E N 0.620 120.770 120.200 -0.084 0.000 2.404 198 E HA 0.119 4.470 4.350 0.001 0.000 0.261 198 E C 1.405 177.927 176.600 -0.130 0.000 1.074 198 E CA 0.093 56.433 56.400 -0.101 0.000 0.917 198 E CB 0.540 30.171 29.700 -0.114 0.000 0.965 198 E HN 0.289 nan 8.360 nan 0.000 0.433 199 G N 2.627 111.369 108.800 -0.096 0.000 2.442 199 G HA2 -0.273 3.687 3.960 0.001 0.000 0.219 199 G HA3 -0.273 3.687 3.960 0.001 0.000 0.219 199 G C 0.941 175.764 174.900 -0.128 0.000 1.141 199 G CA 0.500 45.555 45.100 -0.074 0.000 0.763 199 G HN 0.404 nan 8.290 nan 0.000 0.554 200 D N 0.800 121.088 120.400 -0.185 0.000 2.218 200 D HA -0.006 4.634 4.640 0.001 0.000 0.204 200 D C 2.713 178.771 176.300 -0.403 0.000 0.976 200 D CA 1.002 54.842 54.000 -0.265 0.000 0.853 200 D CB -0.262 40.398 40.800 -0.234 0.000 0.939 200 D HN 0.328 nan 8.370 nan 0.000 0.481 201 A N 0.194 122.726 122.820 -0.481 0.000 1.873 201 A HA -0.230 4.090 4.320 0.001 0.000 0.215 201 A C 2.055 179.056 177.584 -0.971 0.000 1.186 201 A CA 1.843 53.365 52.037 -0.858 0.000 0.616 201 A CB -0.866 17.598 19.000 -0.892 0.000 0.823 201 A HN 0.303 nan 8.150 nan 0.000 0.442 202 H N 0.290 118.995 119.070 -0.607 0.000 2.352 202 H HA -0.028 4.528 4.556 0.001 0.000 0.299 202 H C 2.155 177.321 175.328 -0.270 0.000 1.097 202 H CA 1.950 57.794 56.048 -0.340 0.000 1.311 202 H CB -0.392 29.314 29.762 -0.094 0.000 1.377 202 H HN 0.382 nan 8.280 nan 0.000 0.504 203 A N 0.034 122.636 122.820 -0.364 0.000 1.865 203 A HA -0.118 4.203 4.320 0.001 0.000 0.217 203 A C 2.781 180.115 177.584 -0.418 0.000 1.191 203 A CA 1.821 53.614 52.037 -0.407 0.000 0.623 203 A CB -1.518 17.200 19.000 -0.470 0.000 0.826 203 A HN 0.618 nan 8.150 nan 0.000 0.444 204 G N -1.162 107.369 108.800 -0.449 0.000 2.446 204 G HA2 -0.167 3.793 3.960 0.001 0.000 0.217 204 G HA3 -0.167 3.793 3.960 0.001 0.000 0.217 204 G C 1.358 176.224 174.900 -0.057 0.000 1.168 204 G CA 1.163 46.113 45.100 -0.251 0.000 0.771 204 G HN 0.357 nan 8.290 nan 0.000 0.551 205 F N 1.333 120.909 119.950 -0.624 0.000 2.102 205 F HA -0.033 4.495 4.527 0.001 0.000 0.298 205 F C 2.489 178.016 175.800 -0.455 0.000 1.105 205 F CA 0.975 58.483 58.000 -0.820 0.000 1.239 205 F CB -1.135 36.980 39.000 -1.475 0.000 0.991 205 F HN 0.161 nan 8.300 nan 0.000 0.474 206 N N -0.010 118.576 118.700 -0.190 0.000 2.142 206 N HA -0.170 4.570 4.740 0.001 0.000 0.186 206 N C 1.783 177.388 175.510 0.159 0.000 1.023 206 N CA 1.066 54.148 53.050 0.053 0.000 0.852 206 N CB -0.498 38.007 38.487 0.030 0.000 0.998 206 N HN -0.004 nan 8.380 nan 0.000 0.424 207 F N 1.039 120.944 119.950 -0.076 0.000 2.134 207 F HA 0.018 4.546 4.527 0.001 0.000 0.299 207 F C 2.384 178.196 175.800 0.020 0.000 1.097 207 F CA 0.954 58.931 58.000 -0.040 0.000 1.264 207 F CB -1.090 37.874 39.000 -0.060 0.000 1.001 207 F HN 0.085 nan 8.300 nan 0.000 0.479 208 A N -0.217 122.768 122.820 0.274 0.000 1.933 208 A HA -0.048 4.273 4.320 0.001 0.000 0.218 208 A C 2.442 180.112 177.584 0.143 0.000 1.175 208 A CA 1.847 54.018 52.037 0.224 0.000 0.628 208 A CB -1.229 17.979 19.000 0.347 0.000 0.814 208 A HN 0.302 nan 8.150 nan 0.000 0.444 209 A N -0.390 122.504 122.820 0.123 0.000 1.872 209 A HA -0.056 4.265 4.320 0.001 0.000 0.214 209 A C 2.452 180.063 177.584 0.045 0.000 1.187 209 A CA 2.413 54.493 52.037 0.071 0.000 0.614 209 A CB -1.299 17.750 19.000 0.080 0.000 0.826 209 A HN 0.756 nan 8.150 nan 0.000 0.442 210 T N -1.992 112.578 114.554 0.027 0.000 2.985 210 T HA 0.099 4.450 4.350 0.001 0.000 0.266 210 T C 1.450 176.139 174.700 -0.018 0.000 1.076 210 T CA 1.265 63.354 62.100 -0.020 0.000 1.135 210 T CB -0.326 68.491 68.868 -0.084 0.000 0.890 210 T HN 0.255 nan 8.240 nan 0.000 0.480 211 L N 0.387 121.617 121.223 0.012 0.000 2.607 211 L HA 0.352 4.692 4.340 0.001 0.000 0.228 211 L C 0.142 177.107 176.870 0.157 0.000 1.123 211 L CA -0.087 54.797 54.840 0.073 0.000 0.890 211 L CB -0.570 41.507 42.059 0.031 0.000 1.103 211 L HN 0.278 nan 8.230 nan 0.000 0.468 212 E N 0.008 120.266 120.200 0.097 0.000 2.252 212 E HA -0.193 4.158 4.350 0.001 0.000 0.199 212 E C -0.652 175.994 176.600 0.077 0.000 1.352 212 E CA -0.096 56.346 56.400 0.070 0.000 0.682 212 E CB -1.610 28.120 29.700 0.049 0.000 1.142 212 E HN 0.378 nan 8.360 nan 0.000 0.367 213 C N 1.697 121.047 119.300 0.083 0.000 2.341 213 C HA 0.408 4.868 4.460 0.001 0.000 0.338 213 C C -1.675 173.321 174.990 0.011 0.000 1.257 213 C CA -1.485 57.571 59.018 0.064 0.000 1.883 213 C CB 0.726 28.525 27.740 0.099 0.000 2.334 213 C HN 0.298 nan 8.230 nan 0.000 0.524 214 P HA 0.302 nan 4.420 nan 0.000 0.252 214 P C -0.641 176.624 177.300 -0.058 0.000 1.727 214 P CA 0.592 63.684 63.100 -0.014 0.000 1.134 214 P CB 0.065 31.752 31.700 -0.022 0.000 1.876 215 I N 2.786 123.290 120.570 -0.110 0.000 2.647 215 I HA 0.426 4.596 4.170 0.001 0.000 0.295 215 I C -0.963 174.978 176.117 -0.293 0.000 1.078 215 I CA -1.765 59.382 61.300 -0.255 0.000 1.048 215 I CB 2.243 39.981 38.000 -0.437 0.000 1.239 215 I HN -0.046 nan 8.210 nan 0.000 0.421 216 I N 7.304 127.720 120.570 -0.257 0.000 2.312 216 I HA 0.271 4.442 4.170 0.001 0.000 0.290 216 I C -1.047 174.948 176.117 -0.204 0.000 1.008 216 I CA -0.421 60.785 61.300 -0.157 0.000 1.226 216 I CB 0.846 38.800 38.000 -0.077 0.000 1.371 216 I HN 0.353 nan 8.210 nan 0.000 0.468 217 F N 6.533 126.522 119.950 0.065 0.000 2.411 217 F HA 0.287 4.814 4.527 0.001 0.000 0.355 217 F C -0.119 175.681 175.800 -0.001 0.000 1.117 217 F CA -0.429 57.673 58.000 0.170 0.000 1.139 217 F CB 0.564 39.688 39.000 0.207 0.000 1.120 217 F HN 0.272 nan 8.300 nan 0.000 0.493 218 F N 4.689 124.590 119.950 -0.081 0.000 2.359 218 F HA 0.400 4.927 4.527 0.001 0.000 0.369 218 F C -0.436 175.053 175.800 -0.519 0.000 1.084 218 F CA -1.189 56.633 58.000 -0.296 0.000 1.096 218 F CB 0.449 39.152 39.000 -0.495 0.000 1.335 218 F HN 0.469 nan 8.300 nan 0.000 0.457 219 C N 6.945 125.855 119.300 -0.649 0.000 2.307 219 C HA 0.634 5.094 4.460 0.001 0.000 0.340 219 C C 0.061 174.878 174.990 -0.288 0.000 1.275 219 C CA -0.679 57.913 59.018 -0.711 0.000 1.811 219 C CB -0.375 27.088 27.740 -0.462 0.000 2.372 219 C HN 0.848 nan 8.230 nan 0.000 0.531 220 R N 4.377 124.826 120.500 -0.085 0.000 2.198 220 R HA 0.308 4.649 4.340 0.001 0.000 0.339 220 R C -0.276 176.065 176.300 0.069 0.000 1.020 220 R CA -0.035 56.107 56.100 0.070 0.000 0.864 220 R CB 0.247 30.665 30.300 0.196 0.000 1.105 220 R HN 0.641 nan 8.270 nan 0.000 0.463 221 N N 3.647 122.380 118.700 0.056 0.000 2.546 221 N HA 0.072 4.813 4.740 0.001 0.000 0.238 221 N C -1.076 174.508 175.510 0.124 0.000 0.984 221 N CA -0.395 52.717 53.050 0.103 0.000 0.935 221 N CB 0.545 39.083 38.487 0.085 0.000 1.122 221 N HN 0.748 nan 8.380 nan 0.000 0.510 232 E N 0.723 120.826 120.200 -0.161 0.000 2.478 232 E HA 0.135 4.486 4.350 0.001 0.000 0.194 232 E C 1.524 178.064 176.600 -0.100 0.000 1.045 232 E CA 0.487 56.827 56.400 -0.100 0.000 0.868 232 E CB 0.145 29.809 29.700 -0.061 0.000 0.885 232 E HN 0.138 nan 8.360 nan 0.000 0.505 233 Q N -0.652 119.036 119.800 -0.188 0.000 2.390 233 Q HA 0.076 4.416 4.340 0.001 0.000 0.216 233 Q C -0.570 175.433 176.000 0.006 0.000 0.916 233 Q CA 0.724 56.466 55.803 -0.101 0.000 0.911 233 Q CB 0.601 29.272 28.738 -0.111 0.000 1.035 233 Q HN 0.252 nan 8.270 nan 0.000 0.541 234 Y N -4.419 115.900 120.300 0.031 0.000 2.638 234 Y HA 0.686 5.236 4.550 0.001 0.000 0.335 234 Y C 0.174 176.087 175.900 0.023 0.000 1.155 234 Y CA -1.106 57.011 58.100 0.029 0.000 1.046 234 Y CB 0.612 39.099 38.460 0.044 0.000 1.303 234 Y HN -0.401 nan 8.280 nan 0.000 0.460 235 R N 0.615 121.274 120.500 0.265 0.000 2.469 235 R HA 0.338 4.679 4.340 0.001 0.000 0.250 235 R C 0.538 176.950 176.300 0.186 0.000 0.909 235 R CA 0.287 56.487 56.100 0.168 0.000 1.050 235 R CB 0.985 31.330 30.300 0.075 0.000 1.256 235 R HN 1.014 nan 8.270 nan 0.000 0.550 236 G N 0.253 109.170 108.800 0.195 0.000 2.508 236 G HA2 -0.012 3.948 3.960 0.001 0.000 0.278 236 G HA3 -0.012 3.948 3.960 0.001 0.000 0.278 236 G C -0.620 174.340 174.900 0.099 0.000 1.389 236 G CA -0.267 44.893 45.100 0.101 0.000 1.050 236 G HN -0.015 nan 8.290 nan 0.000 0.522 237 D N 0.067 120.477 120.400 0.017 0.000 2.608 237 D HA 0.423 5.064 4.640 0.001 0.000 0.224 237 D C 1.270 177.497 176.300 -0.122 0.000 1.123 237 D CA 1.178 55.177 54.000 -0.001 0.000 1.030 237 D CB -0.773 40.026 40.800 -0.001 0.000 1.093 237 D HN 0.871 nan 8.370 nan 0.000 0.497 238 G N 2.478 111.088 108.800 -0.317 0.000 2.641 238 G HA2 -0.288 3.672 3.960 0.001 0.000 0.254 238 G HA3 -0.288 3.672 3.960 0.001 0.000 0.254 238 G C 0.870 175.425 174.900 -0.575 0.000 1.315 238 G CA -0.095 44.592 45.100 -0.688 0.000 0.907 238 G HN 0.338 nan 8.290 nan 0.000 0.572 239 I N 0.786 121.135 120.570 -0.369 0.000 2.584 239 I HA 0.078 4.249 4.170 0.001 0.000 0.255 239 I C 3.240 179.315 176.117 -0.070 0.000 1.145 239 I CA 2.029 63.246 61.300 -0.138 0.000 1.462 239 I CB -1.843 36.162 38.000 0.008 0.000 1.102 239 I HN 0.786 nan 8.210 nan 0.000 0.433 240 A N 1.126 123.888 122.820 -0.096 0.000 2.019 240 A HA -0.049 4.272 4.320 0.001 0.000 0.219 240 A C 2.453 180.001 177.584 -0.061 0.000 1.164 240 A CA 1.638 53.627 52.037 -0.080 0.000 0.644 240 A CB -0.551 18.403 19.000 -0.077 0.000 0.805 240 A HN 0.374 nan 8.150 nan 0.000 0.449 241 A N -0.378 122.404 122.820 -0.063 0.000 2.119 241 A HA -0.046 4.274 4.320 0.001 0.000 0.217 241 A C 2.104 179.674 177.584 -0.023 0.000 1.153 241 A CA 1.018 53.029 52.037 -0.043 0.000 0.692 241 A CB -0.363 18.610 19.000 -0.044 0.000 0.799 241 A HN 0.562 nan 8.150 nan 0.000 0.458 242 R N -0.670 119.834 120.500 0.006 0.000 2.189 242 R HA -0.027 4.314 4.340 0.001 0.000 0.218 242 R C 2.307 178.679 176.300 0.120 0.000 1.074 242 R CA 0.731 56.877 56.100 0.076 0.000 0.991 242 R CB -0.396 30.041 30.300 0.229 0.000 0.883 242 R HN 0.502 nan 8.270 nan 0.000 0.457 243 G N 2.409 111.234 108.800 0.042 0.000 2.459 243 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 243 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 243 G C -0.929 173.991 174.900 0.032 0.000 1.183 243 G CA 0.538 45.644 45.100 0.010 0.000 0.776 243 G HN 0.232 nan 8.290 nan 0.000 0.552 244 P HA -0.085 nan 4.420 nan 0.000 0.216 244 P C 2.048 179.329 177.300 -0.032 0.000 1.150 244 P CA 1.797 64.878 63.100 -0.032 0.000 0.843 244 P CB -0.425 31.251 31.700 -0.040 0.000 0.787 245 G N -2.144 106.619 108.800 -0.062 0.000 2.471 245 G HA2 -0.234 3.726 3.960 0.001 0.000 0.219 245 G HA3 -0.234 3.726 3.960 0.001 0.000 0.219 245 G C 0.841 175.634 174.900 -0.177 0.000 1.125 245 G CA 0.433 45.447 45.100 -0.142 0.000 0.775 245 G HN 0.272 nan 8.290 nan 0.000 0.548 246 Y N 0.067 120.364 120.300 -0.005 0.000 2.466 246 Y HA 0.330 4.880 4.550 0.001 0.000 0.272 246 Y C 2.020 177.903 175.900 -0.028 0.000 1.169 246 Y CA -0.182 57.919 58.100 0.002 0.000 1.285 246 Y CB 0.322 38.788 38.460 0.010 0.000 1.078 246 Y HN 0.247 nan 8.280 nan 0.000 0.523 247 G N 1.147 109.994 108.800 0.077 0.000 2.182 247 G HA2 -0.285 3.676 3.960 0.001 0.000 0.248 247 G HA3 -0.285 3.676 3.960 0.001 0.000 0.248 247 G C -0.132 174.750 174.900 -0.030 0.000 1.042 247 G CA 0.048 45.154 45.100 0.010 0.000 0.775 247 G HN 0.319 nan 8.290 nan 0.000 0.501 248 I N 1.222 121.770 120.570 -0.036 0.000 2.354 248 I HA 0.339 4.510 4.170 0.001 0.000 0.292 248 I C 0.931 176.927 176.117 -0.201 0.000 0.989 248 I CA -1.115 60.106 61.300 -0.131 0.000 1.188 248 I CB 1.264 39.196 38.000 -0.114 0.000 1.342 248 I HN -0.024 nan 8.210 nan 0.000 0.457 249 M N 4.848 124.222 119.600 -0.375 0.000 2.269 249 M HA 0.139 4.619 4.480 0.001 0.000 0.350 249 M C -0.105 176.058 176.300 -0.228 0.000 1.429 249 M CA 0.796 55.866 55.300 -0.384 0.000 1.063 249 M CB -0.114 31.994 32.600 -0.818 0.000 1.841 249 M HN 0.502 nan 8.290 nan 0.000 0.455 250 S N 3.931 119.568 115.700 -0.105 0.000 2.570 250 S HA 0.849 5.320 4.470 0.001 0.000 0.286 250 S C -0.708 173.871 174.600 -0.036 0.000 1.099 250 S CA -0.805 57.357 58.200 -0.063 0.000 0.913 250 S CB 2.863 66.013 63.200 -0.082 0.000 1.085 250 S HN 0.741 nan 8.310 nan 0.000 0.480 251 I N 1.080 121.624 120.570 -0.043 0.000 2.918 251 I HA 0.529 4.700 4.170 0.001 0.000 0.301 251 I C -1.373 174.706 176.117 -0.063 0.000 1.312 251 I CA -0.772 60.500 61.300 -0.046 0.000 1.007 251 I CB 1.996 39.969 38.000 -0.045 0.000 1.281 251 I HN 0.603 nan 8.210 nan 0.000 0.440 252 R N 5.822 126.302 120.500 -0.033 0.000 2.387 252 R HA 0.754 5.094 4.340 0.001 0.000 0.314 252 R C -1.604 174.715 176.300 0.032 0.000 0.958 252 R CA -0.519 55.564 56.100 -0.028 0.000 0.846 252 R CB 1.696 31.986 30.300 -0.017 0.000 1.147 252 R HN 0.490 nan 8.270 nan 0.000 0.447 253 V N 0.148 120.066 119.914 0.007 0.000 3.001 253 V HA 0.429 4.550 4.120 0.001 0.000 0.314 253 V C -0.646 175.452 176.094 0.008 0.000 1.099 253 V CA -1.108 61.230 62.300 0.063 0.000 0.989 253 V CB 1.922 33.802 31.823 0.096 0.000 1.040 253 V HN 0.730 nan 8.190 nan 0.000 0.434 254 D N 2.418 122.812 120.400 -0.010 0.000 2.344 254 D HA 0.305 4.945 4.640 0.001 0.000 0.253 254 D C 1.260 177.523 176.300 -0.062 0.000 1.255 254 D CA 0.861 54.833 54.000 -0.047 0.000 0.894 254 D CB 1.254 42.010 40.800 -0.073 0.000 1.067 254 D HN 0.912 nan 8.370 nan 0.000 0.492 255 G N 3.711 112.468 108.800 -0.071 0.000 2.598 255 G HA2 -0.203 3.757 3.960 0.001 0.000 0.215 255 G HA3 -0.203 3.757 3.960 0.001 0.000 0.215 255 G C 1.212 176.037 174.900 -0.124 0.000 1.131 255 G CA -0.091 44.974 45.100 -0.058 0.000 0.785 255 G HN 0.441 nan 8.290 nan 0.000 0.539 256 N N 0.654 119.239 118.700 -0.191 0.000 2.398 256 N HA 0.018 4.758 4.740 0.001 0.000 0.188 256 N C -0.379 175.045 175.510 -0.145 0.000 1.122 256 N CA 0.279 53.203 53.050 -0.210 0.000 0.866 256 N CB 0.509 38.831 38.487 -0.275 0.000 0.970 256 N HN 0.191 nan 8.380 nan 0.000 0.462 257 D N 0.571 120.894 120.400 -0.129 0.000 2.460 257 D HA 0.138 4.779 4.640 0.001 0.000 0.232 257 D C 1.161 177.370 176.300 -0.152 0.000 1.079 257 D CA -0.450 53.464 54.000 -0.143 0.000 0.864 257 D CB 1.267 41.991 40.800 -0.126 0.000 1.048 257 D HN -0.278 nan 8.370 nan 0.000 0.523 258 V N 3.681 123.440 119.914 -0.258 0.000 2.469 258 V HA -0.212 3.909 4.120 0.001 0.000 0.251 258 V C 1.857 177.850 176.094 -0.169 0.000 1.064 258 V CA 1.279 63.423 62.300 -0.259 0.000 1.066 258 V CB -0.690 30.904 31.823 -0.383 0.000 0.667 258 V HN 0.480 nan 8.190 nan 0.000 0.461 259 F N 0.815 120.719 119.950 -0.077 0.000 2.234 259 F HA 0.125 4.653 4.527 0.001 0.000 0.296 259 F C 2.439 178.244 175.800 0.008 0.000 1.089 259 F CA 0.473 58.437 58.000 -0.059 0.000 1.343 259 F CB -1.421 37.472 39.000 -0.178 0.000 1.040 259 F HN 0.097 nan 8.300 nan 0.000 0.498 260 A N 0.227 123.087 122.820 0.068 0.000 1.883 260 A HA -0.139 4.181 4.320 0.001 0.000 0.217 260 A C 2.439 180.129 177.584 0.177 0.000 1.186 260 A CA 2.121 54.138 52.037 -0.034 0.000 0.624 260 A CB -1.250 17.600 19.000 -0.249 0.000 0.822 260 A HN 0.155 nan 8.150 nan 0.000 0.444 261 V N -1.342 118.657 119.914 0.142 0.000 2.287 261 V HA -0.313 3.807 4.120 0.001 0.000 0.248 261 V C 2.359 178.577 176.094 0.207 0.000 1.053 261 V CA 2.263 64.680 62.300 0.195 0.000 1.027 261 V CB -1.113 30.814 31.823 0.174 0.000 0.646 261 V HN 0.717 nan 8.190 nan 0.000 0.447 262 Y N 1.776 122.134 120.300 0.097 0.000 2.097 262 Y HA -0.284 4.267 4.550 0.001 0.000 0.282 262 Y C 2.572 178.526 175.900 0.091 0.000 1.152 262 Y CA 2.281 60.430 58.100 0.082 0.000 1.136 262 Y CB -0.383 38.147 38.460 0.116 0.000 0.975 262 Y HN 0.278 nan 8.280 nan 0.000 0.498 263 N N 0.496 119.328 118.700 0.220 0.000 2.069 263 N HA -0.199 4.542 4.740 0.001 0.000 0.191 263 N C 1.994 177.506 175.510 0.002 0.000 1.031 263 N CA 1.688 54.810 53.050 0.121 0.000 0.852 263 N CB -0.956 37.719 38.487 0.313 0.000 1.018 263 N HN 0.548 nan 8.380 nan 0.000 0.423 264 A N 0.120 122.997 122.820 0.094 0.000 1.902 264 A HA -0.125 4.195 4.320 0.001 0.000 0.217 264 A C 2.339 179.879 177.584 -0.074 0.000 1.181 264 A CA 2.066 54.103 52.037 0.001 0.000 0.623 264 A CB -1.040 18.002 19.000 0.070 0.000 0.818 264 A HN 0.346 nan 8.150 nan 0.000 0.443 265 T N -0.496 114.024 114.554 -0.057 0.000 2.777 265 T HA -0.101 4.249 4.350 0.001 0.000 0.266 265 T C 2.014 176.579 174.700 -0.226 0.000 1.040 265 T CA 1.720 63.763 62.100 -0.096 0.000 1.141 265 T CB -0.145 68.696 68.868 -0.045 0.000 0.868 265 T HN 0.531 nan 8.240 nan 0.000 0.444 266 K N 1.373 121.568 120.400 -0.341 0.000 2.057 266 K HA -0.121 4.200 4.320 0.001 0.000 0.207 266 K C 2.244 178.685 176.600 -0.265 0.000 1.049 266 K CA 1.467 57.536 56.287 -0.363 0.000 0.931 266 K CB -0.186 31.993 32.500 -0.535 0.000 0.714 266 K HN 0.187 nan 8.250 nan 0.000 0.440 267 E N -0.086 119.966 120.200 -0.246 0.000 2.107 267 E HA -0.014 4.336 4.350 0.001 0.000 0.191 267 E C 1.667 178.015 176.600 -0.420 0.000 0.982 267 E CA 1.348 57.595 56.400 -0.254 0.000 0.809 267 E CB -0.366 29.214 29.700 -0.199 0.000 0.756 267 E HN 0.342 nan 8.360 nan 0.000 0.459 268 A N 1.202 123.733 122.820 -0.483 0.000 1.908 268 A HA -0.214 4.107 4.320 0.001 0.000 0.218 268 A C 2.306 179.501 177.584 -0.649 0.000 1.181 268 A CA 1.759 53.298 52.037 -0.828 0.000 0.627 268 A CB -0.620 18.114 19.000 -0.443 0.000 0.818 268 A HN 0.226 nan 8.150 nan 0.000 0.445 269 R N -0.462 119.822 120.500 -0.361 0.000 2.075 269 R HA -0.108 4.233 4.340 0.001 0.000 0.232 269 R C 2.456 178.621 176.300 -0.225 0.000 1.126 269 R CA 1.512 57.465 56.100 -0.244 0.000 0.963 269 R CB -0.343 29.852 30.300 -0.174 0.000 0.858 269 R HN 0.589 nan 8.270 nan 0.000 0.435 270 R N 0.429 120.789 120.500 -0.233 0.000 2.081 270 R HA -0.104 4.237 4.340 0.001 0.000 0.235 270 R C 2.275 178.475 176.300 -0.165 0.000 1.131 270 R CA 1.517 57.517 56.100 -0.167 0.000 0.960 270 R CB -0.062 30.150 30.300 -0.147 0.000 0.856 270 R HN 0.210 nan 8.270 nan 0.000 0.436 271 R N -0.148 120.191 120.500 -0.268 0.000 2.073 271 R HA -0.002 4.338 4.340 0.001 0.000 0.229 271 R C 2.398 178.678 176.300 -0.034 0.000 1.120 271 R CA 1.129 57.129 56.100 -0.167 0.000 0.967 271 R CB -0.327 29.855 30.300 -0.196 0.000 0.862 271 R HN 0.240 nan 8.270 nan 0.000 0.436 272 A N 1.297 124.034 122.820 -0.139 0.000 1.883 272 A HA -0.169 4.151 4.320 0.001 0.000 0.217 272 A C 2.396 179.993 177.584 0.023 0.000 1.186 272 A CA 2.043 54.130 52.037 0.084 0.000 0.624 272 A CB -0.805 18.207 19.000 0.019 0.000 0.822 272 A HN 0.272 nan 8.150 nan 0.000 0.444 273 V N -2.825 117.066 119.914 -0.037 0.000 2.548 273 V HA 0.087 4.207 4.120 0.001 0.000 0.249 273 V C 2.460 178.541 176.094 -0.021 0.000 1.055 273 V CA 1.728 64.008 62.300 -0.032 0.000 1.065 273 V CB -1.204 30.591 31.823 -0.047 0.000 0.681 273 V HN 0.509 nan 8.190 nan 0.000 0.462 274 A N 0.507 123.316 122.820 -0.019 0.000 1.929 274 A HA -0.057 4.263 4.320 0.001 0.000 0.216 274 A C 2.082 179.669 177.584 0.006 0.000 1.176 274 A CA 1.684 53.715 52.037 -0.011 0.000 0.628 274 A CB -0.397 18.595 19.000 -0.014 0.000 0.816 274 A HN 0.684 nan 8.150 nan 0.000 0.444 275 E N -0.656 119.563 120.200 0.031 0.000 2.489 275 E HA 0.065 4.416 4.350 0.001 0.000 0.204 275 E C -0.531 176.091 176.600 0.037 0.000 1.006 275 E CA -0.292 56.134 56.400 0.043 0.000 0.936 275 E CB 0.220 29.969 29.700 0.081 0.000 1.002 275 E HN 0.430 nan 8.360 nan 0.000 0.488 276 N N 2.708 121.427 118.700 0.031 0.000 2.688 276 N HA -0.196 4.545 4.740 0.001 0.000 0.258 276 N C -0.930 174.601 175.510 0.035 0.000 1.016 276 N CA 1.257 54.320 53.050 0.020 0.000 0.747 276 N CB -1.171 37.312 38.487 -0.006 0.000 0.895 276 N HN 0.520 nan 8.380 nan 0.000 0.543 277 Q N -1.449 118.394 119.800 0.070 0.000 2.389 277 Q HA 0.687 5.028 4.340 0.001 0.000 0.277 277 Q C -3.203 172.835 176.000 0.064 0.000 1.082 277 Q CA -1.763 54.062 55.803 0.036 0.000 0.810 277 Q CB 3.343 32.069 28.738 -0.021 0.000 1.374 277 Q HN -0.092 nan 8.270 nan 0.000 0.422 278 P HA 0.288 nan 4.420 nan 0.000 0.277 278 P C -1.270 175.948 177.300 -0.137 0.000 1.240 278 P CA -0.149 62.942 63.100 -0.016 0.000 0.798 278 P CB 0.502 32.224 31.700 0.036 0.000 0.979 279 F N 0.658 120.568 119.950 -0.066 0.000 2.565 279 F HA 0.442 4.970 4.527 0.001 0.000 0.313 279 F C -0.119 175.676 175.800 -0.009 0.000 1.091 279 F CA -0.931 57.041 58.000 -0.047 0.000 0.915 279 F CB 1.886 40.842 39.000 -0.073 0.000 1.208 279 F HN 0.054 nan 8.300 nan 0.000 0.453 280 L N 4.738 126.017 121.223 0.093 0.000 2.325 280 L HA 0.672 5.013 4.340 0.001 0.000 0.281 280 L C -1.220 175.620 176.870 -0.050 0.000 1.004 280 L CA -0.343 54.509 54.840 0.019 0.000 0.823 280 L CB 0.862 42.842 42.059 -0.131 0.000 1.236 280 L HN 0.469 nan 8.230 nan 0.000 0.415 281 I N 4.414 124.893 120.570 -0.153 0.000 2.378 281 I HA 0.388 4.558 4.170 0.001 0.000 0.291 281 I C -0.302 175.526 176.117 -0.482 0.000 0.992 281 I CA -0.438 60.672 61.300 -0.317 0.000 1.154 281 I CB 1.787 39.517 38.000 -0.449 0.000 1.315 281 I HN 0.622 nan 8.210 nan 0.000 0.448 282 E N 6.038 126.036 120.200 -0.338 0.000 2.092 282 E HA 0.610 4.960 4.350 0.001 0.000 0.271 282 E C -0.984 175.450 176.600 -0.276 0.000 0.919 282 E CA -0.722 55.499 56.400 -0.300 0.000 0.760 282 E CB 1.291 30.894 29.700 -0.162 0.000 1.106 282 E HN 0.718 nan 8.360 nan 0.000 0.408 283 A N 6.255 128.878 122.820 -0.328 0.000 2.260 283 A HA 0.425 4.746 4.320 0.001 0.000 0.308 283 A C -0.232 177.319 177.584 -0.055 0.000 1.254 283 A CA -0.709 51.227 52.037 -0.168 0.000 0.874 283 A CB 0.450 19.403 19.000 -0.078 0.000 1.153 283 A HN 0.637 nan 8.150 nan 0.000 0.527 284 M N 2.535 122.118 119.600 -0.028 0.000 2.120 284 M HA 0.370 4.851 4.480 0.001 0.000 0.354 284 M C 0.375 176.662 176.300 -0.023 0.000 1.287 284 M CA 0.365 55.675 55.300 0.016 0.000 1.103 284 M CB 0.187 32.813 32.600 0.043 0.000 1.623 284 M HN 0.724 nan 8.290 nan 0.000 0.471 285 T N 2.162 116.723 114.554 0.012 0.000 2.742 285 T HA 0.744 5.095 4.350 0.001 0.000 0.282 285 T C -1.169 173.606 174.700 0.126 0.000 1.025 285 T CA -0.292 61.758 62.100 -0.083 0.000 1.020 285 T CB 1.249 70.102 68.868 -0.025 0.000 1.317 285 T HN 0.398 nan 8.240 nan 0.000 0.538 315 P HA -0.083 nan 4.420 nan 0.000 0.216 315 P C 1.747 179.137 177.300 0.149 0.000 1.150 315 P CA 1.061 64.151 63.100 -0.017 0.000 0.837 315 P CB 0.615 32.249 31.700 -0.109 0.000 0.786 316 I N -0.380 120.441 120.570 0.419 0.000 2.202 316 I HA -0.194 3.977 4.170 0.001 0.000 0.242 316 I C 2.398 178.628 176.117 0.189 0.000 1.091 316 I CA 1.392 62.847 61.300 0.258 0.000 1.368 316 I CB -0.740 37.349 38.000 0.147 0.000 1.058 316 I HN -0.056 nan 8.210 nan 0.000 0.410 317 S N 0.437 116.224 115.700 0.145 0.000 2.370 317 S HA -0.245 4.226 4.470 0.001 0.000 0.226 317 S C 2.065 176.687 174.600 0.036 0.000 1.033 317 S CA 1.460 59.681 58.200 0.036 0.000 1.011 317 S CB -0.405 62.859 63.200 0.108 0.000 0.852 317 S HN 0.372 nan 8.310 nan 0.000 0.457 318 R N 0.475 121.063 120.500 0.147 0.000 2.075 318 R HA -0.035 4.305 4.340 0.001 0.000 0.232 318 R C 2.324 178.688 176.300 0.106 0.000 1.126 318 R CA 1.076 57.282 56.100 0.177 0.000 0.963 318 R CB -0.401 29.951 30.300 0.086 0.000 0.858 318 R HN 0.327 nan 8.270 nan 0.000 0.435 319 L N 1.436 122.678 121.223 0.031 0.000 2.046 319 L HA -0.146 4.195 4.340 0.001 0.000 0.208 319 L C 2.433 179.288 176.870 -0.026 0.000 1.077 319 L CA 1.775 56.612 54.840 -0.005 0.000 0.747 319 L CB -0.654 41.403 42.059 -0.004 0.000 0.896 319 L HN 0.132 nan 8.230 nan 0.000 0.432 320 R N -1.556 118.876 120.500 -0.113 0.000 2.091 320 R HA -0.210 4.130 4.340 0.001 0.000 0.238 320 R C 2.312 178.506 176.300 -0.177 0.000 1.136 320 R CA 1.700 57.605 56.100 -0.324 0.000 0.959 320 R CB -0.392 29.765 30.300 -0.238 0.000 0.856 320 R HN 0.555 nan 8.270 nan 0.000 0.437 321 H N -1.048 118.031 119.070 0.014 0.000 2.353 321 H HA -0.179 4.377 4.556 0.001 0.000 0.300 321 H C 1.794 177.130 175.328 0.013 0.000 1.090 321 H CA 1.676 57.738 56.048 0.022 0.000 1.327 321 H CB -0.633 29.154 29.762 0.041 0.000 1.383 321 H HN 0.327 nan 8.280 nan 0.000 0.508 322 Y N 1.695 122.037 120.300 0.070 0.000 2.128 322 Y HA -0.226 4.324 4.550 0.001 0.000 0.284 322 Y C 2.553 178.412 175.900 -0.068 0.000 1.154 322 Y CA 1.272 59.380 58.100 0.014 0.000 1.149 322 Y CB -0.638 37.867 38.460 0.075 0.000 0.976 322 Y HN 0.006 nan 8.280 nan 0.000 0.505 323 L N -0.475 120.711 121.223 -0.062 0.000 2.013 323 L HA -0.300 4.040 4.340 0.001 0.000 0.212 323 L C 2.510 179.305 176.870 -0.126 0.000 1.073 323 L CA 1.657 56.440 54.840 -0.094 0.000 0.753 323 L CB -0.916 41.091 42.059 -0.087 0.000 0.890 323 L HN 0.307 nan 8.230 nan 0.000 0.432 324 L N -0.158 121.033 121.223 -0.052 0.000 2.043 324 L HA -0.246 4.095 4.340 0.001 0.000 0.212 324 L C 2.910 179.698 176.870 -0.136 0.000 1.075 324 L CA 1.739 56.564 54.840 -0.025 0.000 0.752 324 L CB -0.803 41.278 42.059 0.037 0.000 0.891 324 L HN 0.435 nan 8.230 nan 0.000 0.432 325 S N -1.081 114.484 115.700 -0.226 0.000 2.419 325 S HA -0.184 4.287 4.470 0.001 0.000 0.233 325 S C 1.848 176.202 174.600 -0.409 0.000 1.016 325 S CA 0.773 58.813 58.200 -0.267 0.000 0.974 325 S CB -0.214 62.831 63.200 -0.258 0.000 0.786 325 S HN 0.412 nan 8.310 nan 0.000 0.492 326 Q N 0.715 120.107 119.800 -0.679 0.000 2.425 326 Q HA 0.269 4.610 4.340 0.001 0.000 0.204 326 Q C 1.441 177.118 176.000 -0.538 0.000 0.933 326 Q CA 0.679 55.931 55.803 -0.918 0.000 0.939 326 Q CB -0.291 27.178 28.738 -2.114 0.000 1.044 326 Q HN 0.823 nan 8.270 nan 0.000 0.513 327 G N 0.214 108.866 108.800 -0.248 0.000 2.160 327 G HA2 -0.191 3.769 3.960 0.001 0.000 0.244 327 G HA3 -0.191 3.769 3.960 0.001 0.000 0.244 327 G C 0.041 175.092 174.900 0.253 0.000 1.022 327 G CA 0.288 45.394 45.100 0.010 0.000 0.741 327 G HN 0.305 nan 8.290 nan 0.000 0.508 328 W N -0.920 120.392 121.300 0.021 0.000 3.220 328 W HA 0.558 5.219 4.660 0.001 0.000 0.328 328 W C 1.009 177.671 176.519 0.238 0.000 1.205 328 W CA -1.086 56.306 57.345 0.079 0.000 1.773 328 W CB -0.171 29.312 29.460 0.037 0.000 1.086 328 W HN 0.373 nan 8.180 nan 0.000 0.622 329 W N 1.431 122.788 121.300 0.095 0.000 3.005 329 W HA 0.306 4.967 4.660 0.001 0.000 0.343 329 W C -1.562 174.953 176.519 -0.006 0.000 1.243 329 W CA -0.588 56.762 57.345 0.008 0.000 1.186 329 W CB 1.558 30.967 29.460 -0.086 0.000 1.453 329 W HN -0.111 nan 8.180 nan 0.000 0.575 330 D N -0.793 119.448 120.400 -0.265 0.000 2.713 330 D HA 0.141 4.782 4.640 0.001 0.000 0.306 330 D C 0.221 176.341 176.300 -0.300 0.000 1.299 330 D CA -0.453 53.440 54.000 -0.179 0.000 0.823 330 D CB 0.775 41.500 40.800 -0.125 0.000 1.353 330 D HN 0.319 nan 8.370 nan 0.000 0.447 331 E N -0.587 119.528 120.200 -0.142 0.000 2.110 331 E HA -0.148 4.203 4.350 0.001 0.000 0.193 331 E C 1.201 177.718 176.600 -0.138 0.000 0.988 331 E CA 0.980 57.321 56.400 -0.098 0.000 0.804 331 E CB 0.110 29.787 29.700 -0.039 0.000 0.745 331 E HN 0.431 nan 8.360 nan 0.000 0.458 332 E N 0.887 120.988 120.200 -0.165 0.000 2.072 332 E HA -0.175 4.176 4.350 0.001 0.000 0.191 332 E C 2.085 178.547 176.600 -0.231 0.000 0.985 332 E CA 0.883 57.192 56.400 -0.152 0.000 0.801 332 E CB -0.158 29.469 29.700 -0.122 0.000 0.750 332 E HN 0.402 nan 8.360 nan 0.000 0.452 333 Q N 0.387 119.915 119.800 -0.453 0.000 2.084 333 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 333 Q C 2.138 177.771 176.000 -0.612 0.000 0.978 333 Q CA 1.420 56.769 55.803 -0.757 0.000 0.844 333 Q CB -0.113 27.756 28.738 -1.448 0.000 0.898 333 Q HN 0.110 nan 8.270 nan 0.000 0.426 334 E N 1.386 121.302 120.200 -0.473 0.000 2.085 334 E HA -0.185 4.165 4.350 0.001 0.000 0.194 334 E C 1.558 178.290 176.600 0.221 0.000 0.994 334 E CA 1.521 58.053 56.400 0.220 0.000 0.801 334 E CB 0.109 29.970 29.700 0.268 0.000 0.743 334 E HN 0.181 nan 8.360 nan 0.000 0.453 335 K N -0.308 120.127 120.400 0.058 0.000 2.025 335 K HA -0.026 4.295 4.320 0.001 0.000 0.207 335 K C 2.199 178.832 176.600 0.055 0.000 1.049 335 K CA 1.118 57.432 56.287 0.046 0.000 0.933 335 K CB -0.235 32.266 32.500 0.002 0.000 0.714 335 K HN 0.192 nan 8.250 nan 0.000 0.438 336 A N 1.339 124.188 122.820 0.049 0.000 1.933 336 A HA -0.189 4.132 4.320 0.001 0.000 0.218 336 A C 1.910 179.602 177.584 0.180 0.000 1.175 336 A CA 1.098 53.181 52.037 0.076 0.000 0.628 336 A CB -0.851 18.180 19.000 0.050 0.000 0.814 336 A HN 0.658 nan 8.150 nan 0.000 0.444 337 W N 0.694 122.048 121.300 0.090 0.000 2.409 337 W HA -0.124 4.537 4.660 0.001 0.000 0.299 337 W C 2.158 178.758 176.519 0.134 0.000 1.203 337 W CA 1.193 58.651 57.345 0.188 0.000 1.298 337 W CB -0.220 29.512 29.460 0.453 0.000 1.127 337 W HN 0.298 nan 8.180 nan 0.000 0.528 338 R N 0.665 121.127 120.500 -0.063 0.000 2.091 338 R HA -0.235 4.106 4.340 0.001 0.000 0.238 338 R C 2.355 178.520 176.300 -0.225 0.000 1.136 338 R CA 2.199 58.174 56.100 -0.208 0.000 0.959 338 R CB -0.644 29.635 30.300 -0.035 0.000 0.856 338 R HN 0.163 nan 8.270 nan 0.000 0.437 339 K N 1.009 121.337 120.400 -0.120 0.000 2.025 339 K HA -0.224 4.096 4.320 0.001 0.000 0.207 339 K C 2.189 178.707 176.600 -0.137 0.000 1.049 339 K CA 1.603 57.829 56.287 -0.101 0.000 0.933 339 K CB -0.028 32.446 32.500 -0.043 0.000 0.714 339 K HN 0.138 nan 8.250 nan 0.000 0.438 340 Q N 0.164 119.880 119.800 -0.141 0.000 2.079 340 Q HA -0.115 4.226 4.340 0.001 0.000 0.200 340 Q C 1.973 177.803 176.000 -0.284 0.000 0.974 340 Q CA 1.769 57.493 55.803 -0.130 0.000 0.840 340 Q CB 0.054 28.800 28.738 0.014 0.000 0.898 340 Q HN 0.320 nan 8.270 nan 0.000 0.430 341 S N 0.317 115.661 115.700 -0.593 0.000 2.356 341 S HA -0.155 4.316 4.470 0.001 0.000 0.223 341 S C 1.810 176.207 174.600 -0.337 0.000 1.032 341 S CA 1.228 59.037 58.200 -0.652 0.000 1.005 341 S CB -0.255 62.355 63.200 -0.982 0.000 0.867 341 S HN 0.359 nan 8.310 nan 0.000 0.449 342 R N 1.252 121.581 120.500 -0.285 0.000 2.081 342 R HA -0.081 4.259 4.340 0.001 0.000 0.235 342 R C 2.606 178.825 176.300 -0.134 0.000 1.131 342 R CA 1.395 57.384 56.100 -0.185 0.000 0.960 342 R CB -0.211 29.995 30.300 -0.155 0.000 0.856 342 R HN 0.344 nan 8.270 nan 0.000 0.436 343 R N 0.966 121.394 120.500 -0.120 0.000 2.081 343 R HA -0.150 4.191 4.340 0.001 0.000 0.235 343 R C 1.750 178.015 176.300 -0.058 0.000 1.131 343 R CA 1.750 57.806 56.100 -0.074 0.000 0.960 343 R CB -0.189 30.078 30.300 -0.056 0.000 0.856 343 R HN 0.153 nan 8.270 nan 0.000 0.436 344 K N 0.240 120.595 120.400 -0.075 0.000 2.026 344 K HA -0.091 4.230 4.320 0.001 0.000 0.208 344 K C 2.124 178.708 176.600 -0.026 0.000 1.048 344 K CA 1.706 57.967 56.287 -0.042 0.000 0.929 344 K CB -0.076 32.398 32.500 -0.042 0.000 0.713 344 K HN 0.067 nan 8.250 nan 0.000 0.439 345 V N 1.262 121.144 119.914 -0.053 0.000 2.358 345 V HA -0.233 3.888 4.120 0.001 0.000 0.246 345 V C 2.305 178.409 176.094 0.016 0.000 1.047 345 V CA 1.370 63.654 62.300 -0.027 0.000 1.035 345 V CB -0.294 31.481 31.823 -0.079 0.000 0.658 345 V HN 0.329 nan 8.190 nan 0.000 0.452 346 M N -0.389 119.202 119.600 -0.016 0.000 2.175 346 M HA -0.118 4.363 4.480 0.001 0.000 0.264 346 M C 2.144 178.496 176.300 0.087 0.000 1.063 346 M CA 1.411 56.729 55.300 0.030 0.000 1.119 346 M CB -1.165 31.422 32.600 -0.022 0.000 1.377 346 M HN 0.471 nan 8.290 nan 0.000 0.415 347 E N 0.041 120.263 120.200 0.036 0.000 2.051 347 E HA -0.133 4.218 4.350 0.001 0.000 0.192 347 E C 2.089 178.704 176.600 0.025 0.000 0.991 347 E CA 1.369 57.782 56.400 0.021 0.000 0.799 347 E CB -0.232 29.469 29.700 0.001 0.000 0.748 347 E HN 0.491 nan 8.360 nan 0.000 0.449 348 A N 1.376 124.221 122.820 0.041 0.000 1.908 348 A HA -0.201 4.120 4.320 0.001 0.000 0.218 348 A C 2.011 179.623 177.584 0.046 0.000 1.181 348 A CA 1.237 53.297 52.037 0.038 0.000 0.627 348 A CB -0.789 18.247 19.000 0.060 0.000 0.818 348 A HN 0.300 nan 8.150 nan 0.000 0.445 349 F N 0.853 120.771 119.950 -0.053 0.000 2.069 349 F HA -0.172 4.355 4.527 0.001 0.000 0.298 349 F C 2.209 177.916 175.800 -0.155 0.000 1.113 349 F CA 2.315 60.272 58.000 -0.072 0.000 1.214 349 F CB -0.376 38.603 39.000 -0.035 0.000 0.978 349 F HN 0.364 nan 8.300 nan 0.000 0.474 350 E N -0.356 119.815 120.200 -0.048 0.000 2.077 350 E HA -0.294 4.057 4.350 0.001 0.000 0.193 350 E C 2.252 178.707 176.600 -0.240 0.000 0.989 350 E CA 1.348 57.650 56.400 -0.164 0.000 0.800 350 E CB -0.393 29.294 29.700 -0.022 0.000 0.746 350 E HN 0.558 nan 8.360 nan 0.000 0.452 351 Q N 0.429 120.127 119.800 -0.170 0.000 2.096 351 Q HA -0.209 4.132 4.340 0.001 0.000 0.204 351 Q C 2.125 177.973 176.000 -0.254 0.000 0.982 351 Q CA 1.573 57.276 55.803 -0.167 0.000 0.850 351 Q CB -0.120 28.556 28.738 -0.103 0.000 0.901 351 Q HN 0.263 nan 8.270 nan 0.000 0.422 352 A N 0.798 123.415 122.820 -0.338 0.000 1.930 352 A HA -0.172 4.148 4.320 0.001 0.000 0.217 352 A C 1.763 178.912 177.584 -0.726 0.000 1.175 352 A CA 1.398 53.174 52.037 -0.435 0.000 0.627 352 A CB -0.417 18.338 19.000 -0.409 0.000 0.815 352 A HN 0.494 nan 8.150 nan 0.000 0.443 353 E N -0.553 119.083 120.200 -0.940 0.000 2.204 353 E HA -0.138 4.212 4.350 0.001 0.000 0.194 353 E C 2.007 178.330 176.600 -0.461 0.000 0.989 353 E CA 0.827 56.700 56.400 -0.879 0.000 0.824 353 E CB -0.083 29.134 29.700 -0.805 0.000 0.756 353 E HN 0.558 nan 8.360 nan 0.000 0.477 354 R N 0.663 120.952 120.500 -0.351 0.000 2.280 354 R HA 0.100 4.441 4.340 0.001 0.000 0.195 354 R C 0.491 176.679 176.300 -0.186 0.000 0.935 354 R CA 0.057 56.020 56.100 -0.228 0.000 1.033 354 R CB 0.272 30.466 30.300 -0.177 0.000 0.964 354 R HN -0.086 nan 8.270 nan 0.000 0.489 355 K N 2.199 122.480 120.400 -0.198 0.000 2.382 355 K HA 0.084 4.405 4.320 0.001 0.000 0.275 355 K C -2.198 174.318 176.600 -0.141 0.000 1.009 355 K CA -1.448 54.753 56.287 -0.143 0.000 0.970 355 K CB 0.279 32.702 32.500 -0.128 0.000 0.934 355 K HN -0.110 nan 8.250 nan 0.000 0.479 356 P HA 0.041 nan 4.420 nan 0.000 0.272 356 P C -0.746 176.461 177.300 -0.156 0.000 1.240 356 P CA -0.247 62.786 63.100 -0.111 0.000 0.791 356 P CB 0.542 32.217 31.700 -0.041 0.000 0.978 357 K N 1.020 121.240 120.400 -0.301 0.000 2.120 357 K HA 0.388 4.708 4.320 0.001 0.000 0.245 357 K C -2.164 174.368 176.600 -0.113 0.000 1.024 357 K CA -2.095 53.977 56.287 -0.358 0.000 0.906 357 K CB -1.115 30.793 32.500 -0.987 0.000 1.051 357 K HN 0.304 nan 8.250 nan 0.000 0.491 358 P HA 0.006 nan 4.420 nan 0.000 0.273 358 P C -0.172 177.279 177.300 0.252 0.000 1.250 358 P CA -0.431 62.744 63.100 0.124 0.000 0.793 358 P CB 0.335 32.103 31.700 0.113 0.000 1.011 359 N N 1.698 120.508 118.700 0.183 0.000 2.411 359 N HA -0.025 4.716 4.740 0.001 0.000 0.261 359 N C -1.529 174.089 175.510 0.180 0.000 1.248 359 N CA -1.044 52.114 53.050 0.180 0.000 0.885 359 N CB -0.053 38.505 38.487 0.119 0.000 1.062 359 N HN 0.167 nan 8.380 nan 0.000 0.471 360 P HA -0.087 nan 4.420 nan 0.000 0.220 360 P C 0.711 178.074 177.300 0.106 0.000 1.144 360 P CA 0.856 63.984 63.100 0.047 0.000 0.800 360 P CB 0.283 31.925 31.700 -0.097 0.000 0.772 361 N N -0.618 118.173 118.700 0.153 0.000 2.348 361 N HA -0.110 4.631 4.740 0.001 0.000 0.185 361 N C 1.439 177.089 175.510 0.234 0.000 1.019 361 N CA 0.909 54.103 53.050 0.241 0.000 0.880 361 N CB -0.667 37.909 38.487 0.148 0.000 0.965 361 N HN 0.273 nan 8.380 nan 0.000 0.437 362 L N 0.809 122.114 121.223 0.136 0.000 2.551 362 L HA -0.040 4.301 4.340 0.001 0.000 0.228 362 L C 1.786 178.673 176.870 0.028 0.000 1.153 362 L CA 0.141 55.040 54.840 0.097 0.000 0.851 362 L CB -0.349 41.762 42.059 0.087 0.000 0.959 362 L HN 0.169 nan 8.230 nan 0.000 0.451 363 L N -3.961 117.220 121.223 -0.069 0.000 2.376 363 L HA -0.004 4.336 4.340 0.001 0.000 0.219 363 L C 1.672 178.294 176.870 -0.413 0.000 1.133 363 L CA 1.592 56.265 54.840 -0.277 0.000 0.816 363 L CB -0.698 41.114 42.059 -0.411 0.000 0.933 363 L HN -0.065 nan 8.230 nan 0.000 0.449 364 F N 0.037 119.998 119.950 0.018 0.000 2.714 364 F HA 0.298 4.826 4.527 0.001 0.000 0.294 364 F C 1.665 177.486 175.800 0.035 0.000 1.120 364 F CA 0.008 58.022 58.000 0.023 0.000 1.398 364 F CB -0.384 38.628 39.000 0.020 0.000 1.120 364 F HN 0.160 nan 8.300 nan 0.000 0.589 365 S N -0.650 115.159 115.700 0.182 0.000 2.632 365 S HA 0.254 4.724 4.470 0.001 0.000 0.271 365 S C 0.247 174.897 174.600 0.084 0.000 1.260 365 S CA -0.488 57.792 58.200 0.132 0.000 1.010 365 S CB 1.220 64.485 63.200 0.108 0.000 0.965 365 S HN 0.328 nan 8.310 nan 0.000 0.534 366 D N -0.927 119.521 120.400 0.080 0.000 3.046 366 D HA -0.143 4.497 4.640 0.001 0.000 0.210 366 D C 0.968 177.273 176.300 0.009 0.000 1.124 366 D CA 0.932 54.961 54.000 0.049 0.000 0.986 366 D CB -1.958 38.862 40.800 0.034 0.000 1.118 366 D HN 0.335 nan 8.370 nan 0.000 0.416 367 V N -0.865 119.058 119.914 0.016 0.000 2.261 367 V HA -0.177 3.944 4.120 0.001 0.000 0.246 367 V C 1.202 177.123 176.094 -0.289 0.000 1.047 367 V CA 1.788 64.028 62.300 -0.100 0.000 1.015 367 V CB -0.283 31.529 31.823 -0.017 0.000 0.642 367 V HN 0.225 nan 8.190 nan 0.000 0.446 368 Y N -1.616 118.708 120.300 0.039 0.000 2.621 368 Y HA 0.335 4.886 4.550 0.001 0.000 0.334 368 Y C 1.365 177.286 175.900 0.034 0.000 1.074 368 Y CA -0.643 57.476 58.100 0.033 0.000 1.149 368 Y CB 0.982 39.461 38.460 0.031 0.000 1.302 368 Y HN -0.165 nan 8.280 nan 0.000 0.501 369 Q N 0.538 120.450 119.800 0.186 0.000 2.014 369 Q HA -0.163 4.177 4.340 0.001 0.000 0.207 369 Q C 0.433 176.501 176.000 0.113 0.000 0.993 369 Q CA 1.700 57.572 55.803 0.115 0.000 0.850 369 Q CB -0.085 28.707 28.738 0.090 0.000 0.916 369 Q HN 0.738 nan 8.270 nan 0.000 0.417 370 E N 0.395 120.664 120.200 0.116 0.000 2.342 370 E HA 0.070 4.421 4.350 0.001 0.000 0.257 370 E C -0.648 176.019 176.600 0.111 0.000 1.150 370 E CA -0.271 56.179 56.400 0.083 0.000 0.926 370 E CB 0.623 30.350 29.700 0.044 0.000 1.074 370 E HN 0.305 nan 8.360 nan 0.000 0.449 371 M N 1.827 121.474 119.600 0.079 0.000 2.080 371 M HA 0.294 4.775 4.480 0.001 0.000 0.350 371 M C -2.314 174.004 176.300 0.030 0.000 1.173 371 M CA -1.946 53.407 55.300 0.088 0.000 1.052 371 M CB 1.196 33.839 32.600 0.072 0.000 1.577 371 M HN 0.235 nan 8.290 nan 0.000 0.455 372 P HA 0.084 nan 4.420 nan 0.000 0.266 372 P C -0.116 177.167 177.300 -0.028 0.000 1.195 372 P CA 0.032 63.096 63.100 -0.060 0.000 0.768 372 P CB 0.731 32.358 31.700 -0.122 0.000 0.838 373 A N 2.847 125.643 122.820 -0.039 0.000 1.948 373 A HA -0.255 4.065 4.320 0.001 0.000 0.220 373 A C 1.934 179.499 177.584 -0.032 0.000 1.177 373 A CA 1.507 53.524 52.037 -0.034 0.000 0.636 373 A CB -0.851 18.129 19.000 -0.034 0.000 0.815 373 A HN 0.541 nan 8.150 nan 0.000 0.449 374 Q N -1.327 118.458 119.800 -0.025 0.000 2.230 374 Q HA -0.059 4.281 4.340 0.001 0.000 0.202 374 Q C 1.981 177.980 176.000 -0.002 0.000 0.963 374 Q CA 0.919 56.713 55.803 -0.014 0.000 0.866 374 Q CB -0.335 28.400 28.738 -0.005 0.000 0.931 374 Q HN 0.591 nan 8.270 nan 0.000 0.452 375 L N 0.771 122.006 121.223 0.020 0.000 2.109 375 L HA -0.064 4.277 4.340 0.001 0.000 0.207 375 L C 2.428 179.260 176.870 -0.064 0.000 1.086 375 L CA 1.545 56.419 54.840 0.056 0.000 0.760 375 L CB -0.441 41.705 42.059 0.144 0.000 0.910 375 L HN 0.036 nan 8.230 nan 0.000 0.437 376 R N -0.418 120.036 120.500 -0.076 0.000 2.105 376 R HA -0.192 4.149 4.340 0.001 0.000 0.239 376 R C 2.229 178.421 176.300 -0.179 0.000 1.135 376 R CA 1.575 57.587 56.100 -0.147 0.000 0.967 376 R CB -0.081 30.170 30.300 -0.081 0.000 0.861 376 R HN 0.316 nan 8.270 nan 0.000 0.442 377 K N 0.044 120.375 120.400 -0.116 0.000 2.103 377 K HA -0.192 4.129 4.320 0.001 0.000 0.207 377 K C 2.254 178.774 176.600 -0.133 0.000 1.048 377 K CA 1.893 58.120 56.287 -0.100 0.000 0.930 377 K CB -0.034 32.434 32.500 -0.054 0.000 0.716 377 K HN 0.362 nan 8.250 nan 0.000 0.444 378 Q N 0.341 120.052 119.800 -0.148 0.000 2.119 378 Q HA -0.195 4.146 4.340 0.001 0.000 0.201 378 Q C 2.236 177.994 176.000 -0.404 0.000 0.972 378 Q CA 1.229 56.948 55.803 -0.140 0.000 0.847 378 Q CB 0.020 28.786 28.738 0.047 0.000 0.903 378 Q HN 0.351 nan 8.270 nan 0.000 0.433 379 Q N 0.984 120.249 119.800 -0.892 0.000 2.084 379 Q HA -0.217 4.124 4.340 0.001 0.000 0.202 379 Q C 1.552 177.277 176.000 -0.459 0.000 0.978 379 Q CA 1.378 56.433 55.803 -1.247 0.000 0.844 379 Q CB 0.161 28.246 28.738 -1.089 0.000 0.898 379 Q HN 0.405 nan 8.270 nan 0.000 0.426 380 E N -0.206 119.818 120.200 -0.294 0.000 2.077 380 E HA -0.161 4.189 4.350 0.001 0.000 0.193 380 E C 2.036 178.578 176.600 -0.095 0.000 0.989 380 E CA 1.140 57.451 56.400 -0.149 0.000 0.800 380 E CB -0.116 29.519 29.700 -0.108 0.000 0.746 380 E HN 0.206 nan 8.360 nan 0.000 0.452 381 S N 0.636 116.280 115.700 -0.094 0.000 2.370 381 S HA -0.164 4.306 4.470 0.001 0.000 0.226 381 S C 1.967 176.567 174.600 -0.001 0.000 1.033 381 S CA 0.881 59.062 58.200 -0.032 0.000 1.011 381 S CB -0.146 63.035 63.200 -0.031 0.000 0.852 381 S HN 0.197 nan 8.310 nan 0.000 0.457 382 L N 1.777 122.981 121.223 -0.031 0.000 2.046 382 L HA 0.123 4.464 4.340 0.001 0.000 0.208 382 L C 2.500 179.383 176.870 0.022 0.000 1.077 382 L CA 2.124 56.968 54.840 0.008 0.000 0.747 382 L CB -1.242 40.870 42.059 0.089 0.000 0.896 382 L HN 0.330 nan 8.230 nan 0.000 0.432 383 A N -0.543 122.269 122.820 -0.013 0.000 1.898 383 A HA -0.186 4.135 4.320 0.001 0.000 0.216 383 A C 2.415 180.006 177.584 0.011 0.000 1.181 383 A CA 1.600 53.631 52.037 -0.010 0.000 0.620 383 A CB -0.512 18.469 19.000 -0.030 0.000 0.819 383 A HN 0.492 nan 8.150 nan 0.000 0.442 384 R N -1.730 118.785 120.500 0.025 0.000 2.081 384 R HA -0.155 4.186 4.340 0.001 0.000 0.235 384 R C 2.226 178.581 176.300 0.091 0.000 1.131 384 R CA 1.639 57.764 56.100 0.041 0.000 0.960 384 R CB -0.524 29.801 30.300 0.041 0.000 0.856 384 R HN 0.807 nan 8.270 nan 0.000 0.436 385 H N 0.792 119.880 119.070 0.031 0.000 2.353 385 H HA -0.020 4.537 4.556 0.001 0.000 0.300 385 H C 1.899 177.282 175.328 0.091 0.000 1.090 385 H CA 1.466 57.578 56.048 0.107 0.000 1.327 385 H CB -0.031 29.747 29.762 0.026 0.000 1.383 385 H HN 0.052 nan 8.280 nan 0.000 0.508 386 L N -0.076 121.173 121.223 0.043 0.000 2.156 386 L HA -0.138 4.203 4.340 0.001 0.000 0.208 386 L C 2.473 179.320 176.870 -0.038 0.000 1.095 386 L CA 0.964 55.774 54.840 -0.049 0.000 0.770 386 L CB -0.375 41.636 42.059 -0.080 0.000 0.914 386 L HN 0.423 nan 8.230 nan 0.000 0.439 387 Q N -0.597 119.182 119.800 -0.035 0.000 2.135 387 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 387 Q C 2.032 177.968 176.000 -0.106 0.000 0.981 387 Q CA 2.064 57.834 55.803 -0.054 0.000 0.856 387 Q CB -0.093 28.619 28.738 -0.042 0.000 0.902 387 Q HN 0.483 nan 8.270 nan 0.000 0.425 388 T N -1.103 113.350 114.554 -0.169 0.000 2.983 388 T HA -0.013 4.338 4.350 0.001 0.000 0.250 388 T C 0.552 174.959 174.700 -0.489 0.000 1.037 388 T CA 0.744 62.617 62.100 -0.377 0.000 1.142 388 T CB 0.050 68.607 68.868 -0.518 0.000 0.876 388 T HN 0.249 nan 8.240 nan 0.000 0.455 389 Y N 0.552 120.773 120.300 -0.131 0.000 2.584 389 Y HA 0.444 4.994 4.550 0.001 0.000 0.254 389 Y C 2.108 178.104 175.900 0.159 0.000 1.177 389 Y CA -0.988 57.120 58.100 0.013 0.000 1.216 389 Y CB -0.091 38.310 38.460 -0.098 0.000 1.172 389 Y HN 0.199 nan 8.280 nan 0.000 0.529 390 G N 0.896 109.781 108.800 0.141 0.000 2.450 390 G HA2 -0.314 3.647 3.960 0.001 0.000 0.220 390 G HA3 -0.314 3.647 3.960 0.001 0.000 0.220 390 G C 1.541 176.529 174.900 0.147 0.000 1.130 390 G CA 1.196 46.400 45.100 0.174 0.000 0.760 390 G HN 0.618 nan 8.290 nan 0.000 0.557 391 E N 0.082 120.256 120.200 -0.044 0.000 2.267 391 E HA -0.217 4.133 4.350 0.001 0.000 0.197 391 E C 1.351 177.804 176.600 -0.245 0.000 0.998 391 E CA 0.997 57.287 56.400 -0.184 0.000 0.830 391 E CB -0.450 29.068 29.700 -0.303 0.000 0.751 391 E HN 0.545 nan 8.360 nan 0.000 0.491 392 H N -0.965 118.151 119.070 0.076 0.000 2.533 392 H HA 0.158 4.715 4.556 0.001 0.000 0.271 392 H C -0.472 174.592 175.328 -0.439 0.000 1.000 392 H CA 0.343 56.299 56.048 -0.153 0.000 1.149 392 H CB -0.154 29.497 29.762 -0.186 0.000 1.375 392 H HN 0.201 nan 8.280 nan 0.000 0.582 393 Y N 0.555 120.892 120.300 0.061 0.000 2.536 393 Y HA 0.289 4.840 4.550 0.001 0.000 0.347 393 Y C -1.875 174.001 175.900 -0.040 0.000 1.000 393 Y CA -2.873 55.236 58.100 0.014 0.000 1.051 393 Y CB 1.593 40.057 38.460 0.006 0.000 1.259 393 Y HN -0.113 nan 8.280 nan 0.000 0.468 394 P HA 0.132 nan 4.420 nan 0.000 0.228 394 P C 0.381 177.719 177.300 0.063 0.000 1.748 394 P CA 0.370 63.457 63.100 -0.022 0.000 0.909 394 P CB -0.246 31.505 31.700 0.085 0.000 1.882 395 L N -0.492 120.764 121.223 0.054 0.000 2.191 395 L HA -0.141 4.200 4.340 0.001 0.000 0.212 395 L C 1.667 178.631 176.870 0.158 0.000 1.103 395 L CA 1.244 56.139 54.840 0.093 0.000 0.769 395 L CB -0.625 41.467 42.059 0.054 0.000 0.908 395 L HN 0.074 nan 8.230 nan 0.000 0.438 396 D N -1.061 119.388 120.400 0.082 0.000 2.317 396 D HA -0.099 4.542 4.640 0.001 0.000 0.211 396 D C 1.807 178.263 176.300 0.259 0.000 0.966 396 D CA 1.015 55.089 54.000 0.123 0.000 0.876 396 D CB -0.032 40.813 40.800 0.074 0.000 0.927 396 D HN 0.506 nan 8.370 nan 0.000 0.519 397 H N -1.879 117.305 119.070 0.190 0.000 2.553 397 H HA 0.138 4.695 4.556 0.001 0.000 0.265 397 H C -0.089 175.204 175.328 -0.059 0.000 0.964 397 H CA -0.314 55.773 56.048 0.065 0.000 1.156 397 H CB 0.449 30.239 29.762 0.046 0.000 1.411 397 H HN -0.014 nan 8.280 nan 0.000 0.558 398 F N 1.042 121.076 119.950 0.140 0.000 2.480 398 F HA 0.153 4.680 4.527 0.001 0.000 0.329 398 F C 0.338 176.178 175.800 0.067 0.000 1.091 398 F CA -1.561 56.496 58.000 0.094 0.000 0.972 398 F CB 1.160 40.209 39.000 0.082 0.000 1.150 398 F HN -0.060 nan 8.300 nan 0.000 0.467 399 D N 3.000 123.523 120.400 0.205 0.000 2.449 399 D HA 0.091 4.731 4.640 0.001 0.000 0.236 399 D C 0.208 176.589 176.300 0.134 0.000 1.149 399 D CA 0.763 54.841 54.000 0.130 0.000 0.878 399 D CB 0.545 41.400 40.800 0.092 0.000 1.198 399 D HN 0.415 nan 8.370 nan 0.000 0.446 400 K N 0.000 120.455 120.400 0.091 0.000 2.780 400 K HA 0.000 4.321 4.320 0.001 0.000 0.191 400 K CA 0.000 56.329 56.287 0.070 0.000 0.838 400 K CB 0.000 32.537 32.500 0.061 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543