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 1pye_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEXXXGVVYK ARNKLTGEVV ALKKIXXXXX XXXXXXTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTEXXLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFXXXX DATA SEQUENCE XXXXXXXXXX XXVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.213 55.300 -0.145 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 E N 1.213 121.362 120.200 -0.084 0.000 2.510 2 E HA -0.107 4.257 4.350 0.023 0.000 0.202 2 E C -0.028 176.481 176.600 -0.152 0.000 1.072 2 E CA 0.936 57.281 56.400 -0.092 0.000 0.883 2 E CB -0.526 29.127 29.700 -0.078 0.000 0.818 2 E HN 0.621 nan 8.360 nan 0.000 0.548 3 N N -0.097 118.448 118.700 -0.259 0.000 2.336 3 N HA 0.105 4.859 4.740 0.023 0.000 0.189 3 N C -0.603 174.459 175.510 -0.746 0.000 1.113 3 N CA 0.243 52.990 53.050 -0.505 0.000 0.858 3 N CB 0.203 38.290 38.487 -0.667 0.000 0.970 3 N HN 0.077 nan 8.380 nan 0.000 0.471 4 F N 0.063 119.954 119.950 -0.098 0.000 2.611 4 F HA 0.393 4.933 4.527 0.022 0.000 0.324 4 F C 0.258 175.999 175.800 -0.099 0.000 1.061 4 F CA -1.063 56.882 58.000 -0.093 0.000 0.954 4 F CB 1.420 40.359 39.000 -0.101 0.000 1.301 4 F HN -0.320 nan 8.300 nan 0.000 0.482 5 Q N 1.992 121.865 119.800 0.121 0.000 2.464 5 Q HA 0.299 4.653 4.340 0.023 0.000 0.256 5 Q C -1.260 174.737 176.000 -0.005 0.000 1.020 5 Q CA -0.582 55.233 55.803 0.019 0.000 0.716 5 Q CB 0.869 29.604 28.738 -0.005 0.000 1.230 5 Q HN 0.442 nan 8.270 nan 0.000 0.494 6 K N 2.295 122.656 120.400 -0.065 0.000 2.473 6 K HA -0.036 4.298 4.320 0.023 0.000 0.277 6 K C 0.375 176.933 176.600 -0.070 0.000 1.052 6 K CA 0.083 56.292 56.287 -0.130 0.000 1.114 6 K CB 0.738 33.035 32.500 -0.338 0.000 0.869 6 K HN 0.439 nan 8.250 nan 0.000 0.481 7 V N 2.309 122.205 119.914 -0.031 0.000 2.436 7 V HA -0.013 4.121 4.120 0.023 0.000 0.240 7 V C 0.584 176.689 176.094 0.018 0.000 1.040 7 V CA 1.001 63.288 62.300 -0.021 0.000 1.052 7 V CB -0.003 31.787 31.823 -0.055 0.000 0.707 7 V HN 0.847 nan 8.190 nan 0.000 0.469 8 E N -0.400 119.846 120.200 0.076 0.000 2.390 8 E HA 0.279 4.643 4.350 0.023 0.000 0.280 8 E C -1.319 175.452 176.600 0.285 0.000 0.992 8 E CA -0.699 55.783 56.400 0.136 0.000 0.790 8 E CB 1.999 31.749 29.700 0.083 0.000 1.248 8 E HN 0.148 nan 8.360 nan 0.000 0.447 9 K N 4.267 124.844 120.400 0.294 0.000 2.285 9 K HA 0.257 4.591 4.320 0.023 0.000 0.286 9 K C 0.859 177.477 176.600 0.031 0.000 1.072 9 K CA -0.152 56.232 56.287 0.163 0.000 0.913 9 K CB 0.276 32.833 32.500 0.095 0.000 1.067 9 K HN 0.522 nan 8.250 nan 0.000 0.479 10 I N 0.606 121.170 120.570 -0.011 0.000 3.928 10 I HA 0.414 4.598 4.170 0.023 0.000 0.335 10 I C 0.280 176.378 176.117 -0.033 0.000 1.325 10 I CA -0.512 60.798 61.300 0.017 0.000 1.107 10 I CB 0.537 38.591 38.000 0.090 0.000 1.014 10 I HN 0.612 nan 8.210 nan 0.000 0.400 11 G N 1.100 109.842 108.800 -0.096 0.000 2.238 11 G HA2 0.106 4.080 3.960 0.023 0.000 0.276 11 G HA3 0.106 4.080 3.960 0.023 0.000 0.276 11 G C -1.048 173.773 174.900 -0.132 0.000 1.744 11 G CA -0.746 44.299 45.100 -0.092 0.000 0.912 11 G HN 0.019 nan 8.290 nan 0.000 0.744 17 V N -1.416 118.451 119.914 -0.078 0.000 2.532 17 V HA 0.841 4.975 4.120 0.023 0.000 0.295 17 V C -0.224 175.731 176.094 -0.232 0.000 1.041 17 V CA -0.950 61.233 62.300 -0.196 0.000 0.926 17 V CB 1.345 32.987 31.823 -0.301 0.000 0.992 17 V HN 0.752 nan 8.190 nan 0.000 0.457 18 V N 5.425 125.174 119.914 -0.275 0.000 2.384 18 V HA 0.518 4.651 4.120 0.023 0.000 0.287 18 V C -0.773 175.162 176.094 -0.264 0.000 1.020 18 V CA -0.312 61.891 62.300 -0.161 0.000 0.850 18 V CB 0.985 32.772 31.823 -0.060 0.000 0.987 18 V HN 0.868 nan 8.190 nan 0.000 0.436 19 Y N 2.727 123.061 120.300 0.057 0.000 2.528 19 Y HA 0.529 5.092 4.550 0.023 0.000 0.335 19 Y C 0.311 176.230 175.900 0.032 0.000 1.093 19 Y CA -0.979 57.144 58.100 0.038 0.000 1.134 19 Y CB 1.634 40.106 38.460 0.021 0.000 1.253 19 Y HN 0.474 nan 8.280 nan 0.000 0.478 20 K N 1.625 122.138 120.400 0.188 0.000 2.156 20 K HA 0.846 5.180 4.320 0.023 0.000 0.271 20 K C -1.310 175.279 176.600 -0.018 0.000 0.995 20 K CA -0.383 55.912 56.287 0.013 0.000 0.890 20 K CB 0.757 33.183 32.500 -0.122 0.000 1.073 20 K HN 0.810 nan 8.250 nan 0.000 0.454 21 A N 3.623 126.394 122.820 -0.082 0.000 2.587 21 A HA 0.510 4.844 4.320 0.023 0.000 0.293 21 A C -1.547 176.034 177.584 -0.006 0.000 1.087 21 A CA -0.908 51.107 52.037 -0.037 0.000 0.692 21 A CB 1.527 20.503 19.000 -0.039 0.000 1.291 21 A HN 0.830 nan 8.150 nan 0.000 0.407 22 R N 1.563 122.099 120.500 0.060 0.000 2.445 22 R HA 0.290 4.644 4.340 0.023 0.000 0.308 22 R C -0.860 175.545 176.300 0.175 0.000 0.961 22 R CA -0.628 55.516 56.100 0.074 0.000 0.862 22 R CB 0.900 31.204 30.300 0.007 0.000 1.144 22 R HN 0.801 nan 8.270 nan 0.000 0.447 23 N N 4.050 122.856 118.700 0.176 0.000 2.406 23 N HA -0.028 4.726 4.740 0.023 0.000 0.265 23 N C -0.083 175.371 175.510 -0.094 0.000 1.203 23 N CA 0.382 53.434 53.050 0.003 0.000 0.945 23 N CB 0.895 39.387 38.487 0.008 0.000 1.165 23 N HN 0.634 nan 8.380 nan 0.000 0.485 24 K N 2.988 123.297 120.400 -0.151 0.000 2.589 24 K HA -0.067 4.267 4.320 0.023 0.000 0.195 24 K C 0.891 177.421 176.600 -0.116 0.000 1.040 24 K CA 0.739 56.957 56.287 -0.114 0.000 0.950 24 K CB 0.369 32.797 32.500 -0.121 0.000 0.781 24 K HN 0.575 nan 8.250 nan 0.000 0.486 25 L N -1.388 119.752 121.223 -0.139 0.000 2.783 25 L HA -0.014 4.340 4.340 0.023 0.000 0.174 25 L C 2.185 179.012 176.870 -0.071 0.000 1.235 25 L CA 0.557 55.331 54.840 -0.109 0.000 0.862 25 L CB -0.660 41.316 42.059 -0.139 0.000 1.249 25 L HN 0.067 nan 8.230 nan 0.000 0.518 26 T N -1.901 112.614 114.554 -0.065 0.000 3.163 26 T HA 0.097 4.461 4.350 0.023 0.000 0.260 26 T C 1.508 176.201 174.700 -0.012 0.000 1.156 26 T CA 0.630 62.712 62.100 -0.030 0.000 1.072 26 T CB -0.091 68.769 68.868 -0.014 0.000 0.937 26 T HN 0.620 nan 8.240 nan 0.000 0.528 27 G N 1.267 110.056 108.800 -0.018 0.000 2.270 27 G HA2 -0.382 3.592 3.960 0.023 0.000 0.268 27 G HA3 -0.382 3.592 3.960 0.023 0.000 0.268 27 G C -0.028 174.879 174.900 0.012 0.000 0.982 27 G CA 0.571 45.667 45.100 -0.006 0.000 0.628 27 G HN 0.871 nan 8.290 nan 0.000 0.544 28 E N 0.610 120.826 120.200 0.028 0.000 2.502 28 E HA 0.328 4.692 4.350 0.023 0.000 0.261 28 E C 0.885 177.518 176.600 0.056 0.000 0.974 28 E CA 0.165 56.596 56.400 0.051 0.000 0.936 28 E CB 0.574 30.318 29.700 0.074 0.000 0.926 28 E HN 0.896 nan 8.360 nan 0.000 0.459 29 V N 2.991 122.919 119.914 0.023 0.000 2.472 29 V HA 0.670 4.804 4.120 0.023 0.000 0.290 29 V C 0.055 176.145 176.094 -0.007 0.000 1.037 29 V CA -0.480 61.786 62.300 -0.056 0.000 0.908 29 V CB 0.967 32.673 31.823 -0.195 0.000 0.985 29 V HN 0.526 nan 8.190 nan 0.000 0.454 30 V N 1.073 120.976 119.914 -0.019 0.000 3.167 30 V HA 1.047 5.181 4.120 0.023 0.000 0.310 30 V C 0.030 176.182 176.094 0.096 0.000 1.207 30 V CA -0.592 61.756 62.300 0.080 0.000 1.059 30 V CB 1.524 33.375 31.823 0.047 0.000 1.079 30 V HN 1.705 nan 8.190 nan 0.000 0.446 31 A N 1.696 124.646 122.820 0.216 0.000 2.288 31 A HA 0.843 5.177 4.320 0.023 0.000 0.320 31 A C -1.012 176.666 177.584 0.157 0.000 1.217 31 A CA -0.492 51.695 52.037 0.251 0.000 0.840 31 A CB 0.995 20.172 19.000 0.295 0.000 1.179 31 A HN 1.385 nan 8.150 nan 0.000 0.504 32 L N 2.390 123.676 121.223 0.105 0.000 2.298 32 L HA 0.511 4.865 4.340 0.023 0.000 0.284 32 L C -0.075 176.901 176.870 0.177 0.000 1.013 32 L CA -0.239 54.636 54.840 0.059 0.000 0.824 32 L CB 1.260 43.274 42.059 -0.074 0.000 1.221 32 L HN 0.664 nan 8.230 nan 0.000 0.418 33 K N 5.060 125.581 120.400 0.202 0.000 2.263 33 K HA 0.388 4.722 4.320 0.023 0.000 0.272 33 K C -0.793 175.896 176.600 0.148 0.000 1.033 33 K CA -0.512 55.884 56.287 0.182 0.000 0.884 33 K CB 0.702 33.354 32.500 0.253 0.000 1.107 33 K HN 0.559 nan 8.250 nan 0.000 0.460 34 K N 5.479 125.946 120.400 0.110 0.000 2.262 34 K HA 0.290 4.624 4.320 0.023 0.000 0.282 34 K C -0.164 176.385 176.600 -0.084 0.000 1.066 34 K CA -0.255 56.015 56.287 -0.028 0.000 0.901 34 K CB 0.834 33.377 32.500 0.071 0.000 1.089 34 K HN 0.492 nan 8.250 nan 0.000 0.476 48 A N 2.032 124.829 122.820 -0.038 0.000 2.070 48 A HA 0.180 4.514 4.320 0.023 0.000 0.220 48 A C 2.048 179.590 177.584 -0.069 0.000 1.159 48 A CA 1.304 53.314 52.037 -0.045 0.000 0.656 48 A CB -0.638 18.333 19.000 -0.049 0.000 0.800 48 A HN 0.557 nan 8.150 nan 0.000 0.453 49 I N 0.737 121.251 120.570 -0.094 0.000 2.110 49 I HA -0.233 3.951 4.170 0.023 0.000 0.236 49 I C 2.631 178.709 176.117 -0.064 0.000 1.068 49 I CA 1.854 63.086 61.300 -0.113 0.000 1.333 49 I CB -1.292 36.632 38.000 -0.126 0.000 1.054 49 I HN 0.503 nan 8.210 nan 0.000 0.402 50 R N 0.841 121.316 120.500 -0.042 0.000 2.189 50 R HA -0.138 4.216 4.340 0.023 0.000 0.223 50 R C 1.828 178.114 176.300 -0.023 0.000 1.092 50 R CA 1.078 57.163 56.100 -0.026 0.000 0.989 50 R CB -0.587 29.704 30.300 -0.015 0.000 0.876 50 R HN 0.494 nan 8.270 nan 0.000 0.457 51 E N 1.560 121.745 120.200 -0.024 0.000 2.107 51 E HA -0.075 4.289 4.350 0.023 0.000 0.191 51 E C 1.858 178.445 176.600 -0.022 0.000 0.982 51 E CA 0.700 57.091 56.400 -0.016 0.000 0.809 51 E CB 0.090 29.784 29.700 -0.010 0.000 0.756 51 E HN 0.389 nan 8.360 nan 0.000 0.459 52 I N 0.404 120.955 120.570 -0.033 0.000 2.716 52 I HA -0.123 4.060 4.170 0.023 0.000 0.259 52 I C 2.130 178.219 176.117 -0.046 0.000 1.172 52 I CA 0.298 61.575 61.300 -0.038 0.000 1.478 52 I CB 0.112 38.084 38.000 -0.047 0.000 1.104 52 I HN 0.012 nan 8.210 nan 0.000 0.439 53 S N 0.975 116.651 115.700 -0.040 0.000 2.428 53 S HA 0.003 4.487 4.470 0.023 0.000 0.230 53 S C 1.966 176.548 174.600 -0.031 0.000 1.014 53 S CA 0.940 59.119 58.200 -0.035 0.000 0.957 53 S CB -0.137 63.048 63.200 -0.025 0.000 0.784 53 S HN 0.357 nan 8.310 nan 0.000 0.499 54 L N 0.602 121.808 121.223 -0.028 0.000 2.109 54 L HA -0.012 4.342 4.340 0.023 0.000 0.207 54 L C 2.277 179.120 176.870 -0.046 0.000 1.086 54 L CA 0.594 55.419 54.840 -0.025 0.000 0.760 54 L CB -0.502 41.547 42.059 -0.017 0.000 0.910 54 L HN 0.274 nan 8.230 nan 0.000 0.437 55 L N 0.517 121.703 121.223 -0.062 0.000 2.191 55 L HA -0.190 4.164 4.340 0.023 0.000 0.212 55 L C 2.370 179.187 176.870 -0.088 0.000 1.103 55 L CA 1.676 56.453 54.840 -0.105 0.000 0.769 55 L CB -0.573 41.423 42.059 -0.104 0.000 0.908 55 L HN 0.125 nan 8.230 nan 0.000 0.438 56 K N -1.003 119.360 120.400 -0.062 0.000 2.504 56 K HA -0.080 4.254 4.320 0.023 0.000 0.195 56 K C 1.146 177.727 176.600 -0.031 0.000 1.036 56 K CA 0.716 56.973 56.287 -0.051 0.000 0.984 56 K CB 0.215 32.685 32.500 -0.050 0.000 0.788 56 K HN 0.315 nan 8.250 nan 0.000 0.488 57 E N 0.060 120.244 120.200 -0.027 0.000 2.460 57 E HA -0.017 4.347 4.350 0.023 0.000 0.200 57 E C -0.078 176.525 176.600 0.005 0.000 1.011 57 E CA 0.021 56.418 56.400 -0.005 0.000 0.912 57 E CB 0.336 30.038 29.700 0.003 0.000 0.953 57 E HN 0.111 nan 8.360 nan 0.000 0.494 58 L N 2.771 123.981 121.223 -0.021 0.000 2.391 58 L HA 0.141 4.495 4.340 0.023 0.000 0.249 58 L C -0.757 176.178 176.870 0.107 0.000 1.308 58 L CA 0.177 55.038 54.840 0.034 0.000 1.209 58 L CB -0.985 41.019 42.059 -0.092 0.000 1.401 58 L HN -0.147 nan 8.230 nan 0.000 0.416 59 N N 1.866 120.612 118.700 0.075 0.000 2.426 59 N HA 0.445 5.198 4.740 0.023 0.000 0.275 59 N C -1.096 174.219 175.510 -0.325 0.000 1.019 59 N CA -0.522 52.489 53.050 -0.065 0.000 0.941 59 N CB 0.756 39.215 38.487 -0.047 0.000 1.123 59 N HN 0.471 nan 8.380 nan 0.000 0.486 60 H N 1.297 120.100 119.070 -0.445 0.000 3.046 60 H HA 0.223 4.791 4.556 0.020 0.000 0.363 60 H C -2.167 172.988 175.328 -0.287 0.000 1.203 60 H CA -1.532 54.152 56.048 -0.607 0.000 1.169 60 H CB 1.957 31.138 29.762 -0.968 0.000 1.851 60 H HN 0.305 nan 8.280 nan 0.000 0.546 61 P HA -0.082 nan 4.420 nan 0.000 0.225 61 P C -0.300 176.948 177.300 -0.087 0.000 1.148 61 P CA 1.092 64.017 63.100 -0.292 0.000 0.779 61 P CB 0.299 31.793 31.700 -0.342 0.000 0.780 62 N N -0.576 118.206 118.700 0.138 0.000 2.273 62 N HA 0.254 5.008 4.740 0.023 0.000 0.231 62 N C -0.094 175.496 175.510 0.133 0.000 1.134 62 N CA -0.070 53.069 53.050 0.147 0.000 0.856 62 N CB 0.214 38.799 38.487 0.164 0.000 1.068 62 N HN 0.166 nan 8.380 nan 0.000 0.510 63 I N 0.788 121.436 120.570 0.130 0.000 2.447 63 I HA 0.233 4.417 4.170 0.023 0.000 0.287 63 I C -0.287 175.891 176.117 0.102 0.000 1.023 63 I CA -1.130 60.265 61.300 0.158 0.000 1.083 63 I CB 2.163 40.260 38.000 0.160 0.000 1.245 63 I HN -0.230 nan 8.210 nan 0.000 0.434 64 V N 6.339 126.315 119.914 0.103 0.000 2.509 64 V HA -0.086 4.048 4.120 0.023 0.000 0.297 64 V C 0.764 176.960 176.094 0.169 0.000 1.014 64 V CA 0.138 62.483 62.300 0.075 0.000 1.127 64 V CB 0.182 31.986 31.823 -0.030 0.000 0.925 64 V HN 0.665 nan 8.190 nan 0.000 0.480 65 K N 4.553 125.043 120.400 0.150 0.000 2.412 65 K HA 0.148 4.482 4.320 0.023 0.000 0.284 65 K C -0.403 176.341 176.600 0.240 0.000 1.046 65 K CA -0.603 55.773 56.287 0.148 0.000 0.999 65 K CB 0.373 32.920 32.500 0.078 0.000 0.941 65 K HN 0.527 nan 8.250 nan 0.000 0.474 66 L N 7.081 128.392 121.223 0.147 0.000 2.295 66 L HA 0.131 4.485 4.340 0.023 0.000 0.288 66 L C 0.382 177.189 176.870 -0.105 0.000 1.079 66 L CA 0.345 55.121 54.840 -0.106 0.000 0.830 66 L CB 0.479 42.447 42.059 -0.152 0.000 1.200 66 L HN 0.817 nan 8.230 nan 0.000 0.438 67 L N 3.040 124.196 121.223 -0.113 0.000 2.095 67 L HA 0.205 4.559 4.340 0.023 0.000 0.204 67 L C 0.225 177.064 176.870 -0.052 0.000 1.080 67 L CA 0.605 55.419 54.840 -0.043 0.000 0.759 67 L CB -0.137 41.928 42.059 0.010 0.000 0.914 67 L HN 0.610 nan 8.230 nan 0.000 0.439 68 D N -1.671 118.670 120.400 -0.099 0.000 2.623 68 D HA 0.374 5.028 4.640 0.023 0.000 0.241 68 D C -1.357 174.888 176.300 -0.092 0.000 1.241 68 D CA -0.228 53.741 54.000 -0.051 0.000 0.788 68 D CB 3.691 44.512 40.800 0.036 0.000 1.413 68 D HN -0.379 nan 8.370 nan 0.000 0.429 69 V N 2.001 121.894 119.914 -0.034 0.000 2.409 69 V HA 0.403 4.537 4.120 0.023 0.000 0.290 69 V C -0.047 176.087 176.094 0.067 0.000 1.017 69 V CA -0.559 61.731 62.300 -0.017 0.000 0.841 69 V CB 1.425 33.227 31.823 -0.035 0.000 1.003 69 V HN 0.379 nan 8.190 nan 0.000 0.426 70 I N 4.704 125.352 120.570 0.131 0.000 2.306 70 I HA 0.342 4.526 4.170 0.023 0.000 0.288 70 I C -0.377 175.914 176.117 0.290 0.000 1.036 70 I CA -0.465 60.952 61.300 0.195 0.000 1.221 70 I CB 0.764 38.886 38.000 0.202 0.000 1.385 70 I HN 0.610 nan 8.210 nan 0.000 0.472 71 H N 6.022 125.156 119.070 0.108 0.000 2.597 71 H HA 0.544 5.114 4.556 0.024 0.000 0.303 71 H C -0.673 174.716 175.328 0.100 0.000 1.057 71 H CA -0.473 55.631 56.048 0.093 0.000 1.261 71 H CB 0.707 30.497 29.762 0.048 0.000 1.397 71 H HN 0.665 nan 8.280 nan 0.000 0.461 72 T N 1.991 116.532 114.554 -0.023 0.000 2.942 72 T HA 0.574 4.938 4.350 0.023 0.000 0.327 72 T C -0.627 174.052 174.700 -0.035 0.000 1.360 72 T CA -1.126 60.932 62.100 -0.070 0.000 1.055 72 T CB 2.337 71.239 68.868 0.056 0.000 1.261 72 T HN 0.421 nan 8.240 nan 0.000 0.485 77 Y N 5.045 125.382 120.300 0.062 0.000 2.364 77 Y HA 0.726 5.289 4.550 0.022 0.000 0.340 77 Y C -0.305 175.571 175.900 -0.039 0.000 0.975 77 Y CA -0.909 57.204 58.100 0.021 0.000 1.089 77 Y CB 1.859 40.327 38.460 0.015 0.000 1.192 77 Y HN 0.366 nan 8.280 nan 0.000 0.454 78 L N 4.139 125.399 121.223 0.062 0.000 2.296 78 L HA 0.597 4.951 4.340 0.023 0.000 0.286 78 L C -0.789 175.943 176.870 -0.231 0.000 1.023 78 L CA -1.136 53.609 54.840 -0.158 0.000 0.812 78 L CB 1.344 43.271 42.059 -0.220 0.000 1.223 78 L HN 0.348 nan 8.230 nan 0.000 0.421 79 V N 3.748 123.465 119.914 -0.329 0.000 2.350 79 V HA 0.391 4.525 4.120 0.023 0.000 0.276 79 V C -0.262 175.644 176.094 -0.314 0.000 1.028 79 V CA -0.239 61.908 62.300 -0.255 0.000 0.860 79 V CB 0.820 32.547 31.823 -0.160 0.000 0.990 79 V HN 0.382 nan 8.190 nan 0.000 0.453 80 F N 2.248 122.201 119.950 0.004 0.000 2.523 80 F HA 0.495 5.035 4.527 0.022 0.000 0.329 80 F C 0.764 176.596 175.800 0.054 0.000 1.061 80 F CA -1.126 56.891 58.000 0.029 0.000 0.967 80 F CB 1.341 40.359 39.000 0.030 0.000 1.218 80 F HN 0.622 nan 8.300 nan 0.000 0.480 81 E N 0.865 121.239 120.200 0.289 0.000 2.398 81 E HA 0.130 4.494 4.350 0.023 0.000 0.263 81 E C -1.304 175.423 176.600 0.210 0.000 1.046 81 E CA -0.340 56.179 56.400 0.199 0.000 0.908 81 E CB 0.766 30.548 29.700 0.136 0.000 0.963 81 E HN 0.463 nan 8.360 nan 0.000 0.431 82 F N 3.370 123.342 119.950 0.038 0.000 2.410 82 F HA 0.386 4.926 4.527 0.022 0.000 0.349 82 F C -1.413 174.361 175.800 -0.043 0.000 1.117 82 F CA -0.832 57.155 58.000 -0.021 0.000 1.104 82 F CB 0.597 39.561 39.000 -0.061 0.000 1.122 82 F HN 0.389 nan 8.300 nan 0.000 0.483 83 L N 6.011 126.752 121.223 -0.804 0.000 2.342 83 L HA 0.333 4.687 4.340 0.023 0.000 0.271 83 L C 0.433 176.690 176.870 -1.022 0.000 1.008 83 L CA -0.471 54.011 54.840 -0.596 0.000 0.818 83 L CB 1.679 43.554 42.059 -0.307 0.000 1.296 83 L HN 0.598 nan 8.230 nan 0.000 0.427 84 H N -0.333 118.401 119.070 -0.560 0.000 2.555 84 H HA 0.200 4.770 4.556 0.023 0.000 0.269 84 H C -0.082 175.118 175.328 -0.214 0.000 0.988 84 H CA 0.467 56.301 56.048 -0.357 0.000 1.178 84 H CB 0.288 30.006 29.762 -0.074 0.000 1.373 84 H HN 0.466 nan 8.280 nan 0.000 0.588 85 Q N 0.610 120.333 119.800 -0.128 0.000 2.527 85 Q HA 0.128 4.482 4.340 0.023 0.000 0.280 85 Q C -1.677 174.252 176.000 -0.119 0.000 0.977 85 Q CA -0.928 54.828 55.803 -0.077 0.000 0.837 85 Q CB 1.786 30.519 28.738 -0.007 0.000 1.454 85 Q HN 0.335 nan 8.270 nan 0.000 0.387 86 D N 1.942 122.295 120.400 -0.078 0.000 2.385 86 D HA 0.136 4.790 4.640 0.023 0.000 0.254 86 D C 0.730 177.012 176.300 -0.030 0.000 1.053 86 D CA -0.551 53.392 54.000 -0.094 0.000 0.992 86 D CB 1.422 42.166 40.800 -0.093 0.000 1.145 86 D HN 0.515 nan 8.370 nan 0.000 0.523 87 L N 0.670 121.862 121.223 -0.052 0.000 2.093 87 L HA -0.108 4.246 4.340 0.023 0.000 0.208 87 L C 2.401 179.334 176.870 0.105 0.000 1.085 87 L CA 1.696 56.563 54.840 0.044 0.000 0.755 87 L CB -0.757 41.280 42.059 -0.036 0.000 0.904 87 L HN 0.542 nan 8.230 nan 0.000 0.435 88 K N -0.209 120.211 120.400 0.033 0.000 2.032 88 K HA -0.280 4.054 4.320 0.023 0.000 0.209 88 K C 2.305 178.945 176.600 0.067 0.000 1.048 88 K CA 1.927 58.239 56.287 0.042 0.000 0.927 88 K CB -0.166 32.335 32.500 0.003 0.000 0.712 88 K HN 0.321 nan 8.250 nan 0.000 0.441 89 K N -0.417 120.027 120.400 0.073 0.000 2.148 89 K HA -0.154 4.180 4.320 0.023 0.000 0.204 89 K C 2.013 178.704 176.600 0.151 0.000 1.050 89 K CA 1.060 57.401 56.287 0.089 0.000 0.942 89 K CB -0.166 32.381 32.500 0.079 0.000 0.724 89 K HN 0.113 nan 8.250 nan 0.000 0.446 90 F N 1.343 121.305 119.950 0.020 0.000 2.206 90 F HA -0.025 4.516 4.527 0.024 0.000 0.298 90 F C 1.915 177.749 175.800 0.057 0.000 1.090 90 F CA 1.231 59.260 58.000 0.047 0.000 1.323 90 F CB -0.086 38.951 39.000 0.062 0.000 1.028 90 F HN -0.038 nan 8.300 nan 0.000 0.492 91 M N -0.280 119.329 119.600 0.014 0.000 2.132 91 M HA -0.196 4.298 4.480 0.023 0.000 0.263 91 M C 1.764 178.016 176.300 -0.080 0.000 1.065 91 M CA 1.651 56.909 55.300 -0.071 0.000 1.122 91 M CB -0.613 32.007 32.600 0.034 0.000 1.365 91 M HN -0.008 nan 8.290 nan 0.000 0.411 92 D N 0.719 121.107 120.400 -0.020 0.000 2.117 92 D HA -0.096 4.558 4.640 0.023 0.000 0.197 92 D C 1.890 178.165 176.300 -0.042 0.000 0.987 92 D CA 1.585 55.577 54.000 -0.013 0.000 0.829 92 D CB -0.131 40.679 40.800 0.017 0.000 0.961 92 D HN 0.332 nan 8.370 nan 0.000 0.460 93 A N 0.011 122.799 122.820 -0.054 0.000 2.119 93 A HA -0.026 4.308 4.320 0.023 0.000 0.217 93 A C 1.912 179.411 177.584 -0.140 0.000 1.153 93 A CA 0.926 52.926 52.037 -0.062 0.000 0.692 93 A CB 0.091 19.090 19.000 -0.001 0.000 0.799 93 A HN 0.100 nan 8.150 nan 0.000 0.458 94 S N -0.713 114.847 115.700 -0.233 0.000 2.602 94 S HA 0.426 4.910 4.470 0.023 0.000 0.240 94 S C 1.578 176.088 174.600 -0.150 0.000 0.992 94 S CA 0.238 58.288 58.200 -0.251 0.000 0.971 94 S CB 0.491 63.420 63.200 -0.452 0.000 0.855 94 S HN 0.683 nan 8.310 nan 0.000 0.481 95 A N 1.767 124.525 122.820 -0.103 0.000 1.972 95 A HA 0.004 4.338 4.320 0.023 0.000 0.219 95 A C 1.893 179.441 177.584 -0.059 0.000 1.169 95 A CA 1.092 53.088 52.037 -0.068 0.000 0.635 95 A CB -0.522 18.451 19.000 -0.045 0.000 0.810 95 A HN 0.505 nan 8.150 nan 0.000 0.446 96 L N -0.665 120.523 121.223 -0.058 0.000 2.072 96 L HA -0.108 4.246 4.340 0.023 0.000 0.205 96 L C 2.825 179.666 176.870 -0.049 0.000 1.079 96 L CA 1.940 56.752 54.840 -0.048 0.000 0.752 96 L CB -0.700 41.333 42.059 -0.042 0.000 0.906 96 L HN 0.673 nan 8.230 nan 0.000 0.436 97 T N -3.941 110.578 114.554 -0.058 0.000 2.990 97 T HA 0.397 4.760 4.350 0.023 0.000 0.249 97 T C 0.959 175.625 174.700 -0.056 0.000 1.039 97 T CA 0.357 62.426 62.100 -0.052 0.000 1.036 97 T CB 0.697 69.535 68.868 -0.050 0.000 0.994 97 T HN 0.445 nan 8.240 nan 0.000 0.489 98 G N 1.324 110.079 108.800 -0.076 0.000 2.746 98 G HA2 -0.064 3.909 3.960 0.023 0.000 0.685 98 G HA3 -0.064 3.909 3.960 0.023 0.000 0.685 98 G C -0.683 174.168 174.900 -0.082 0.000 1.350 98 G CA -0.586 44.469 45.100 -0.075 0.000 0.837 98 G HN 0.634 nan 8.290 nan 0.000 0.564 99 I N 2.022 122.554 120.570 -0.064 0.000 2.416 99 I HA 0.238 4.422 4.170 0.023 0.000 0.288 99 I C -1.632 174.494 176.117 0.014 0.000 1.051 99 I CA -1.675 59.608 61.300 -0.028 0.000 1.375 99 I CB 1.267 39.302 38.000 0.058 0.000 1.407 99 I HN 0.219 nan 8.210 nan 0.000 0.516 100 P HA -0.063 nan 4.420 nan 0.000 0.264 100 P C 0.605 177.919 177.300 0.023 0.000 1.183 100 P CA -0.213 62.894 63.100 0.012 0.000 0.763 100 P CB 0.612 32.316 31.700 0.007 0.000 0.807 101 L N 7.516 128.759 121.223 0.034 0.000 2.051 101 L HA -0.146 4.208 4.340 0.023 0.000 0.214 101 L C -0.901 175.984 176.870 0.025 0.000 1.076 101 L CA 2.578 57.457 54.840 0.065 0.000 0.758 101 L CB -1.907 40.194 42.059 0.070 0.000 0.890 101 L HN 0.424 nan 8.230 nan 0.000 0.433 102 P HA -0.174 nan 4.420 nan 0.000 0.216 102 P C 1.823 179.071 177.300 -0.086 0.000 1.150 102 P CA 1.141 64.202 63.100 -0.065 0.000 0.837 102 P CB -0.044 31.619 31.700 -0.062 0.000 0.786 103 L N -1.217 119.947 121.223 -0.099 0.000 2.179 103 L HA 0.003 4.357 4.340 0.023 0.000 0.208 103 L C 2.078 178.803 176.870 -0.242 0.000 1.096 103 L CA 1.403 56.096 54.840 -0.245 0.000 0.779 103 L CB -0.996 40.919 42.059 -0.241 0.000 0.922 103 L HN -0.127 nan 8.230 nan 0.000 0.443 104 I N -0.329 120.238 120.570 -0.005 0.000 2.179 104 I HA -0.334 3.850 4.170 0.023 0.000 0.242 104 I C 2.520 178.768 176.117 0.218 0.000 1.088 104 I CA 1.606 63.012 61.300 0.177 0.000 1.357 104 I CB -0.354 37.811 38.000 0.275 0.000 1.051 104 I HN 0.295 nan 8.210 nan 0.000 0.409 105 K N 0.454 120.950 120.400 0.160 0.000 2.097 105 K HA -0.216 4.118 4.320 0.023 0.000 0.206 105 K C 2.329 179.061 176.600 0.219 0.000 1.049 105 K CA 1.785 58.171 56.287 0.165 0.000 0.933 105 K CB -0.087 32.314 32.500 -0.164 0.000 0.717 105 K HN 0.145 nan 8.250 nan 0.000 0.442 106 S N -0.544 115.199 115.700 0.071 0.000 2.368 106 S HA -0.132 4.352 4.470 0.023 0.000 0.224 106 S C 1.835 176.577 174.600 0.238 0.000 1.029 106 S CA 0.814 59.065 58.200 0.085 0.000 0.988 106 S CB -0.330 62.839 63.200 -0.052 0.000 0.838 106 S HN 0.389 nan 8.310 nan 0.000 0.462 107 Y N 1.206 121.573 120.300 0.111 0.000 2.181 107 Y HA 0.031 4.595 4.550 0.023 0.000 0.288 107 Y C 2.277 178.214 175.900 0.063 0.000 1.146 107 Y CA 0.518 58.663 58.100 0.075 0.000 1.164 107 Y CB -1.247 37.263 38.460 0.082 0.000 0.982 107 Y HN 0.299 nan 8.280 nan 0.000 0.515 108 L N -0.891 120.497 121.223 0.275 0.000 2.046 108 L HA -0.211 4.143 4.340 0.023 0.000 0.208 108 L C 2.232 179.144 176.870 0.070 0.000 1.077 108 L CA 1.512 56.440 54.840 0.147 0.000 0.747 108 L CB -1.101 41.012 42.059 0.091 0.000 0.896 108 L HN 0.129 nan 8.230 nan 0.000 0.432 109 F N 0.184 120.052 119.950 -0.137 0.000 2.102 109 F HA -0.244 4.299 4.527 0.026 0.000 0.298 109 F C 2.504 178.144 175.800 -0.267 0.000 1.105 109 F CA 2.005 59.682 58.000 -0.538 0.000 1.239 109 F CB -0.366 38.327 39.000 -0.512 0.000 0.991 109 F HN 0.216 nan 8.300 nan 0.000 0.474 110 Q N 0.014 119.800 119.800 -0.023 0.000 2.084 110 Q HA -0.179 4.175 4.340 0.023 0.000 0.202 110 Q C 2.343 178.276 176.000 -0.111 0.000 0.978 110 Q CA 1.843 57.608 55.803 -0.065 0.000 0.844 110 Q CB -0.351 28.429 28.738 0.070 0.000 0.898 110 Q HN 0.461 nan 8.270 nan 0.000 0.426 111 L N 0.265 121.436 121.223 -0.087 0.000 2.093 111 L HA -0.184 4.170 4.340 0.023 0.000 0.208 111 L C 2.246 179.018 176.870 -0.162 0.000 1.085 111 L CA 0.799 55.572 54.840 -0.112 0.000 0.755 111 L CB -0.335 41.668 42.059 -0.094 0.000 0.904 111 L HN 0.253 nan 8.230 nan 0.000 0.435 112 L N -0.837 120.260 121.223 -0.209 0.000 2.141 112 L HA -0.202 4.152 4.340 0.023 0.000 0.209 112 L C 2.698 179.404 176.870 -0.274 0.000 1.094 112 L CA 1.122 55.822 54.840 -0.233 0.000 0.763 112 L CB -0.367 41.531 42.059 -0.268 0.000 0.908 112 L HN 0.340 nan 8.230 nan 0.000 0.437 113 Q N -0.451 119.144 119.800 -0.342 0.000 2.079 113 Q HA -0.144 4.210 4.340 0.023 0.000 0.200 113 Q C 2.309 178.143 176.000 -0.277 0.000 0.974 113 Q CA 1.438 57.078 55.803 -0.271 0.000 0.840 113 Q CB -0.381 28.228 28.738 -0.216 0.000 0.898 113 Q HN 0.605 nan 8.270 nan 0.000 0.430 114 G N 1.048 109.692 108.800 -0.260 0.000 2.418 114 G HA2 -0.225 3.749 3.960 0.023 0.000 0.217 114 G HA3 -0.225 3.749 3.960 0.023 0.000 0.217 114 G C 1.419 176.197 174.900 -0.204 0.000 1.158 114 G CA 0.529 45.438 45.100 -0.319 0.000 0.771 114 G HN 0.160 nan 8.290 nan 0.000 0.545 115 L N 0.533 121.616 121.223 -0.234 0.000 2.056 115 L HA -0.019 4.335 4.340 0.023 0.000 0.207 115 L C 3.442 180.078 176.870 -0.391 0.000 1.078 115 L CA 0.912 55.500 54.840 -0.420 0.000 0.749 115 L CB -0.531 41.248 42.059 -0.467 0.000 0.901 115 L HN 0.314 nan 8.230 nan 0.000 0.433 116 A N 0.119 122.821 122.820 -0.198 0.000 1.917 116 A HA -0.298 4.036 4.320 0.023 0.000 0.219 116 A C 2.168 179.756 177.584 0.006 0.000 1.182 116 A CA 1.870 53.870 52.037 -0.061 0.000 0.633 116 A CB -0.845 18.124 19.000 -0.051 0.000 0.819 116 A HN 0.414 nan 8.150 nan 0.000 0.448 117 F N 0.290 120.131 119.950 -0.181 0.000 2.084 117 F HA -0.200 4.339 4.527 0.020 0.000 0.296 117 F C 2.542 178.380 175.800 0.064 0.000 1.111 117 F CA 1.638 59.582 58.000 -0.093 0.000 1.224 117 F CB -0.763 37.995 39.000 -0.404 0.000 0.991 117 F HN 0.305 nan 8.300 nan 0.000 0.471 118 C N 0.383 119.682 119.300 -0.001 0.000 2.413 118 C HA -0.233 4.241 4.460 0.023 0.000 0.277 118 C C 2.700 177.775 174.990 0.141 0.000 1.228 118 C CA 1.691 60.737 59.018 0.046 0.000 1.731 118 C CB -1.823 26.065 27.740 0.248 0.000 2.042 118 C HN 0.557 nan 8.230 nan 0.000 0.468 119 H N -0.709 118.392 119.070 0.053 0.000 2.421 119 H HA -0.145 4.423 4.556 0.021 0.000 0.298 119 H C 2.516 177.839 175.328 -0.007 0.000 1.087 119 H CA 1.188 57.262 56.048 0.043 0.000 1.330 119 H CB -0.067 29.726 29.762 0.052 0.000 1.388 119 H HN 0.433 nan 8.280 nan 0.000 0.526 120 S N 0.091 115.833 115.700 0.071 0.000 2.423 120 S HA -0.140 4.344 4.470 0.023 0.000 0.231 120 S C 1.186 175.658 174.600 -0.213 0.000 1.014 120 S CA 0.918 59.075 58.200 -0.072 0.000 0.965 120 S CB -0.112 63.013 63.200 -0.126 0.000 0.785 120 S HN 0.498 nan 8.310 nan 0.000 0.495 121 H N 0.673 119.631 119.070 -0.187 0.000 2.519 121 H HA 0.434 4.993 4.556 0.005 0.000 0.289 121 H C 0.478 175.762 175.328 -0.072 0.000 1.040 121 H CA 0.004 55.950 56.048 -0.169 0.000 1.165 121 H CB 0.058 29.652 29.762 -0.280 0.000 1.462 121 H HN 0.254 nan 8.280 nan 0.000 0.555 122 R N -0.756 119.773 120.500 0.048 0.000 3.531 122 R HA -0.119 4.235 4.340 0.023 0.000 0.280 122 R C -1.090 175.262 176.300 0.085 0.000 1.130 122 R CA 0.386 56.515 56.100 0.048 0.000 0.757 122 R CB -2.253 28.055 30.300 0.013 0.000 1.218 122 R HN 0.058 nan 8.270 nan 0.000 0.454 123 V N 1.879 121.880 119.914 0.145 0.000 2.495 123 V HA 0.521 4.655 4.120 0.023 0.000 0.298 123 V C 0.488 176.770 176.094 0.313 0.000 1.031 123 V CA -0.713 61.696 62.300 0.181 0.000 0.871 123 V CB 1.924 33.829 31.823 0.137 0.000 0.988 123 V HN 0.136 nan 8.190 nan 0.000 0.432 124 L N 2.830 124.226 121.223 0.289 0.000 2.330 124 L HA 0.558 4.912 4.340 0.023 0.000 0.271 124 L C 0.979 178.061 176.870 0.354 0.000 1.013 124 L CA -0.748 54.297 54.840 0.342 0.000 0.816 124 L CB 1.607 43.810 42.059 0.241 0.000 1.287 124 L HN 0.720 nan 8.230 nan 0.000 0.435 125 H N 1.310 120.493 119.070 0.190 0.000 2.329 125 H HA 0.063 4.633 4.556 0.023 0.000 0.306 125 H C 0.893 176.239 175.328 0.029 0.000 1.062 125 H CA 1.589 57.594 56.048 -0.070 0.000 1.364 125 H CB 0.394 29.914 29.762 -0.404 0.000 1.409 125 H HN 0.656 nan 8.280 nan 0.000 0.519 126 R N -1.595 119.073 120.500 0.279 0.000 3.746 126 R HA -0.198 4.156 4.340 0.023 0.000 0.465 126 R C -0.485 175.935 176.300 0.199 0.000 0.725 126 R CA 1.383 57.612 56.100 0.216 0.000 1.545 126 R CB -1.694 28.735 30.300 0.215 0.000 2.197 126 R HN 0.447 nan 8.270 nan 0.000 0.438 127 D N 0.406 121.036 120.400 0.383 0.000 2.997 127 D HA 0.274 4.928 4.640 0.023 0.000 0.362 127 D C -0.669 175.659 176.300 0.047 0.000 1.298 127 D CA -0.229 53.903 54.000 0.219 0.000 0.756 127 D CB 0.355 41.250 40.800 0.158 0.000 1.216 127 D HN 0.111 nan 8.370 nan 0.000 0.496 128 L N 1.730 122.830 121.223 -0.204 0.000 2.416 128 L HA 0.331 4.685 4.340 0.023 0.000 0.272 128 L C 0.593 177.235 176.870 -0.380 0.000 1.161 128 L CA 0.337 54.879 54.840 -0.497 0.000 0.845 128 L CB 0.523 42.308 42.059 -0.456 0.000 1.119 128 L HN 0.171 nan 8.230 nan 0.000 0.464 129 K N 1.696 121.806 120.400 -0.482 0.000 2.597 129 K HA 0.384 4.718 4.320 0.023 0.000 0.282 129 K C -2.834 173.472 176.600 -0.490 0.000 0.975 129 K CA -1.628 54.228 56.287 -0.717 0.000 0.867 129 K CB 1.368 33.577 32.500 -0.485 0.000 1.465 129 K HN -0.053 nan 8.250 nan 0.000 0.417 130 P HA -0.289 nan 4.420 nan 0.000 0.216 130 P C 1.072 178.268 177.300 -0.172 0.000 1.154 130 P CA 1.635 64.601 63.100 -0.223 0.000 0.865 130 P CB 0.091 31.729 31.700 -0.103 0.000 0.789 131 Q N -1.371 118.329 119.800 -0.166 0.000 2.364 131 Q HA -0.108 4.246 4.340 0.023 0.000 0.209 131 Q C 0.764 176.676 176.000 -0.146 0.000 0.977 131 Q CA 1.276 57.001 55.803 -0.130 0.000 0.885 131 Q CB -1.001 27.669 28.738 -0.113 0.000 0.941 131 Q HN 0.338 nan 8.270 nan 0.000 0.464 132 N N 0.446 119.037 118.700 -0.182 0.000 2.270 132 N HA 0.234 4.988 4.740 0.023 0.000 0.198 132 N C -0.391 174.999 175.510 -0.201 0.000 1.117 132 N CA 0.137 53.083 53.050 -0.174 0.000 0.845 132 N CB 0.657 39.046 38.487 -0.163 0.000 0.980 132 N HN 0.235 nan 8.380 nan 0.000 0.486 133 L N 1.466 122.562 121.223 -0.211 0.000 2.305 133 L HA 0.490 4.844 4.340 0.023 0.000 0.284 133 L C -0.401 176.339 176.870 -0.216 0.000 1.013 133 L CA -0.532 54.175 54.840 -0.222 0.000 0.819 133 L CB 1.500 43.415 42.059 -0.240 0.000 1.227 133 L HN -0.253 nan 8.230 nan 0.000 0.417 134 L N 5.017 126.111 121.223 -0.215 0.000 2.325 134 L HA 0.662 5.016 4.340 0.023 0.000 0.278 134 L C -0.099 176.621 176.870 -0.250 0.000 1.023 134 L CA -0.702 54.007 54.840 -0.219 0.000 0.811 134 L CB 1.912 43.846 42.059 -0.210 0.000 1.249 134 L HN 0.552 nan 8.230 nan 0.000 0.431 135 I N -0.411 120.003 120.570 -0.260 0.000 2.957 135 I HA 0.691 4.875 4.170 0.023 0.000 0.310 135 I C -0.977 175.031 176.117 -0.181 0.000 1.063 135 I CA -0.698 60.436 61.300 -0.276 0.000 1.033 135 I CB 2.180 39.938 38.000 -0.404 0.000 1.230 135 I HN 0.666 nan 8.210 nan 0.000 0.447 136 N N -0.027 118.593 118.700 -0.132 0.000 2.701 136 N HA 0.331 5.085 4.740 0.023 0.000 0.290 136 N C 0.479 175.934 175.510 -0.091 0.000 1.338 136 N CA -0.188 52.810 53.050 -0.087 0.000 0.799 136 N CB 0.725 39.184 38.487 -0.046 0.000 1.491 136 N HN 0.729 nan 8.380 nan 0.000 0.540 137 T N -3.454 111.046 114.554 -0.090 0.000 3.051 137 T HA -0.029 4.335 4.350 0.023 0.000 0.269 137 T C 0.584 175.241 174.700 -0.071 0.000 1.127 137 T CA 1.082 63.125 62.100 -0.096 0.000 1.107 137 T CB -0.439 68.362 68.868 -0.111 0.000 0.898 137 T HN 0.644 nan 8.240 nan 0.000 0.517 138 E N 0.583 120.754 120.200 -0.048 0.000 2.479 138 E HA 0.353 4.717 4.350 0.023 0.000 0.193 138 E C 1.432 178.024 176.600 -0.013 0.000 1.049 138 E CA 0.105 56.486 56.400 -0.033 0.000 0.870 138 E CB 0.069 29.754 29.700 -0.025 0.000 0.944 138 E HN 0.666 nan 8.360 nan 0.000 0.492 139 G N 1.030 109.832 108.800 0.004 0.000 2.159 139 G HA2 -0.263 3.711 3.960 0.023 0.000 0.227 139 G HA3 -0.263 3.711 3.960 0.023 0.000 0.227 139 G C 0.285 175.277 174.900 0.154 0.000 0.986 139 G CA -0.033 45.104 45.100 0.061 0.000 0.651 139 G HN 0.425 nan 8.290 nan 0.000 0.523 140 A N -0.363 122.502 122.820 0.075 0.000 2.302 140 A HA 0.871 5.205 4.320 0.023 0.000 0.285 140 A C -0.035 177.533 177.584 -0.026 0.000 1.105 140 A CA 0.024 52.092 52.037 0.052 0.000 0.816 140 A CB 1.074 20.073 19.000 -0.002 0.000 1.067 140 A HN 1.382 nan 8.150 nan 0.000 0.489 141 I N 0.182 120.703 120.570 -0.082 0.000 2.686 141 I HA 0.564 4.748 4.170 0.023 0.000 0.295 141 I C -1.042 174.986 176.117 -0.147 0.000 1.114 141 I CA -0.601 60.541 61.300 -0.263 0.000 1.038 141 I CB 1.896 39.559 38.000 -0.562 0.000 1.238 141 I HN 0.744 nan 8.210 nan 0.000 0.420 142 K N 6.807 127.116 120.400 -0.153 0.000 2.508 142 K HA 0.525 4.859 4.320 0.023 0.000 0.260 142 K C -1.644 174.906 176.600 -0.084 0.000 0.949 142 K CA -0.850 55.391 56.287 -0.077 0.000 0.834 142 K CB 2.533 35.006 32.500 -0.044 0.000 1.365 142 K HN 0.438 nan 8.250 nan 0.000 0.437 143 L N 2.038 123.255 121.223 -0.011 0.000 2.319 143 L HA 0.477 4.831 4.340 0.023 0.000 0.280 143 L C 0.034 176.971 176.870 0.112 0.000 1.099 143 L CA -0.184 54.645 54.840 -0.018 0.000 0.828 143 L CB 1.063 43.127 42.059 0.008 0.000 1.150 143 L HN 0.735 nan 8.230 nan 0.000 0.442 144 A N 1.788 124.612 122.820 0.007 0.000 2.387 144 A HA 0.568 4.902 4.320 0.023 0.000 0.303 144 A C -0.276 177.339 177.584 0.052 0.000 1.145 144 A CA -0.488 51.536 52.037 -0.021 0.000 0.801 144 A CB 1.084 19.965 19.000 -0.200 0.000 1.342 144 A HN 0.734 nan 8.150 nan 0.000 0.440 145 D N -0.623 119.732 120.400 -0.075 0.000 2.803 145 D HA -0.149 4.505 4.640 0.023 0.000 0.233 145 D C -0.437 175.842 176.300 -0.035 0.000 1.182 145 D CA 0.707 54.692 54.000 -0.024 0.000 0.726 145 D CB -1.332 39.431 40.800 -0.062 0.000 0.987 145 D HN 0.348 nan 8.370 nan 0.000 0.412 164 V N 0.485 120.366 119.914 -0.055 0.000 2.521 164 V HA 0.629 4.763 4.120 0.023 0.000 0.286 164 V C 0.865 176.906 176.094 -0.088 0.000 1.034 164 V CA 0.628 62.892 62.300 -0.060 0.000 1.045 164 V CB 0.200 32.006 31.823 -0.028 0.000 0.974 164 V HN 1.784 nan 8.190 nan 0.000 0.480 165 T N 3.152 117.618 114.554 -0.146 0.000 2.919 165 T HA 0.459 4.823 4.350 0.023 0.000 0.302 165 T C 0.581 175.240 174.700 -0.069 0.000 1.031 165 T CA -0.395 61.551 62.100 -0.258 0.000 1.127 165 T CB 0.967 69.546 68.868 -0.481 0.000 0.952 165 T HN 0.628 nan 8.240 nan 0.000 0.540 166 L N 1.031 122.256 121.223 0.004 0.000 2.693 166 L HA 0.245 4.599 4.340 0.023 0.000 0.235 166 L C 1.522 178.527 176.870 0.226 0.000 1.127 166 L CA -0.507 54.403 54.840 0.117 0.000 0.914 166 L CB -0.133 41.985 42.059 0.099 0.000 1.193 166 L HN 0.694 nan 8.230 nan 0.000 0.502 167 W N 0.016 121.246 121.300 -0.116 0.000 2.341 167 W HA -0.191 4.483 4.660 0.023 0.000 0.283 167 W C 1.475 177.693 176.519 -0.502 0.000 1.215 167 W CA 0.702 57.820 57.345 -0.378 0.000 1.211 167 W CB -0.981 28.059 29.460 -0.701 0.000 1.131 167 W HN 0.238 nan 8.180 nan 0.000 0.552 168 Y N -1.085 119.438 120.300 0.371 0.000 2.584 168 Y HA 0.304 4.868 4.550 0.024 0.000 0.254 168 Y C 1.034 177.148 175.900 0.356 0.000 1.177 168 Y CA -0.768 57.540 58.100 0.346 0.000 1.216 168 Y CB -0.400 38.185 38.460 0.208 0.000 1.172 168 Y HN -0.380 nan 8.280 nan 0.000 0.529 169 R N 1.630 122.313 120.500 0.305 0.000 2.389 169 R HA 0.471 4.825 4.340 0.023 0.000 0.295 169 R C 0.367 176.599 176.300 -0.113 0.000 1.075 169 R CA -0.257 55.909 56.100 0.110 0.000 1.005 169 R CB 0.689 30.999 30.300 0.016 0.000 0.987 169 R HN 0.236 nan 8.270 nan 0.000 0.452 170 A N 5.749 128.375 122.820 -0.324 0.000 2.483 170 A HA 0.124 4.458 4.320 0.023 0.000 0.238 170 A C -1.280 175.911 177.584 -0.656 0.000 1.070 170 A CA -1.098 50.390 52.037 -0.914 0.000 0.770 170 A CB 0.051 18.782 19.000 -0.448 0.000 1.008 170 A HN 0.582 nan 8.150 nan 0.000 0.497 171 P HA -0.206 nan 4.420 nan 0.000 0.218 171 P C 1.007 178.379 177.300 0.119 0.000 1.149 171 P CA 1.576 64.556 63.100 -0.198 0.000 0.817 171 P CB 0.046 31.756 31.700 0.017 0.000 0.785 172 E N 0.670 120.978 120.200 0.181 0.000 2.153 172 E HA -0.133 4.231 4.350 0.023 0.000 0.194 172 E C 2.143 178.816 176.600 0.121 0.000 0.988 172 E CA 0.955 57.548 56.400 0.322 0.000 0.811 172 E CB -1.163 28.762 29.700 0.374 0.000 0.746 172 E HN 0.317 nan 8.360 nan 0.000 0.466 173 I N 1.078 121.617 120.570 -0.052 0.000 2.286 173 I HA -0.210 3.974 4.170 0.023 0.000 0.245 173 I C 2.658 178.758 176.117 -0.029 0.000 1.104 173 I CA 0.798 62.031 61.300 -0.111 0.000 1.397 173 I CB -0.287 37.519 38.000 -0.323 0.000 1.072 173 I HN 0.013 nan 8.210 nan 0.000 0.417 174 L N 0.365 121.561 121.223 -0.045 0.000 2.191 174 L HA -0.164 4.190 4.340 0.023 0.000 0.212 174 L C 2.128 179.017 176.870 0.032 0.000 1.103 174 L CA 1.091 55.913 54.840 -0.029 0.000 0.769 174 L CB -0.405 41.606 42.059 -0.079 0.000 0.908 174 L HN 0.296 nan 8.230 nan 0.000 0.438 175 L N -0.168 121.106 121.223 0.085 0.000 2.612 175 L HA 0.151 4.505 4.340 0.023 0.000 0.230 175 L C 1.297 178.222 176.870 0.091 0.000 1.140 175 L CA 0.427 55.342 54.840 0.126 0.000 0.896 175 L CB -0.351 41.791 42.059 0.139 0.000 1.065 175 L HN 0.482 nan 8.230 nan 0.000 0.447 176 G N -0.351 108.493 108.800 0.073 0.000 2.132 176 G HA2 -0.305 3.669 3.960 0.023 0.000 0.234 176 G HA3 -0.305 3.669 3.960 0.023 0.000 0.234 176 G C 0.288 175.225 174.900 0.062 0.000 0.989 176 G CA 0.025 45.160 45.100 0.058 0.000 0.676 176 G HN 0.367 nan 8.290 nan 0.000 0.522 177 C N 0.852 120.219 119.300 0.110 0.000 2.651 177 C HA 0.522 4.996 4.460 0.023 0.000 0.410 177 C C 2.007 177.064 174.990 0.112 0.000 1.372 177 C CA 0.532 59.627 59.018 0.128 0.000 1.707 177 C CB -0.156 27.717 27.740 0.221 0.000 2.501 177 C HN 0.551 nan 8.230 nan 0.000 0.598 178 K N 3.308 123.645 120.400 -0.104 0.000 2.243 178 K HA 0.014 4.348 4.320 0.023 0.000 0.201 178 K C -0.300 175.924 176.600 -0.627 0.000 1.051 178 K CA 1.313 57.364 56.287 -0.393 0.000 0.970 178 K CB 0.124 32.213 32.500 -0.686 0.000 0.755 178 K HN 0.756 nan 8.250 nan 0.000 0.465 179 Y N 1.186 121.449 120.300 -0.061 0.000 2.723 179 Y HA 0.163 4.726 4.550 0.023 0.000 0.374 179 Y C -0.499 175.363 175.900 -0.063 0.000 1.062 179 Y CA -1.886 56.131 58.100 -0.137 0.000 1.321 179 Y CB -0.733 37.693 38.460 -0.056 0.000 1.405 179 Y HN -0.003 nan 8.280 nan 0.000 0.583 180 Y N -1.128 119.254 120.300 0.137 0.000 2.299 180 Y HA 0.597 5.161 4.550 0.023 0.000 0.335 180 Y C 0.721 176.680 175.900 0.099 0.000 1.287 180 Y CA -1.390 56.780 58.100 0.115 0.000 1.424 180 Y CB 0.353 38.864 38.460 0.085 0.000 1.326 180 Y HN 0.217 nan 8.280 nan 0.000 0.567 181 S N -0.863 115.015 115.700 0.297 0.000 2.748 181 S HA 0.267 4.751 4.470 0.023 0.000 0.299 181 S C 1.091 175.755 174.600 0.106 0.000 1.119 181 S CA -0.193 58.099 58.200 0.154 0.000 0.997 181 S CB 0.657 63.912 63.200 0.091 0.000 1.223 181 S HN 0.932 nan 8.310 nan 0.000 0.541 182 T N -1.820 112.690 114.554 -0.074 0.000 2.897 182 T HA -0.063 4.301 4.350 0.023 0.000 0.271 182 T C 1.883 176.502 174.700 -0.135 0.000 1.084 182 T CA 1.177 63.052 62.100 -0.375 0.000 1.123 182 T CB -1.102 67.251 68.868 -0.857 0.000 0.865 182 T HN 0.934 nan 8.240 nan 0.000 0.496 183 A N 1.773 124.600 122.820 0.012 0.000 2.076 183 A HA 0.062 4.396 4.320 0.023 0.000 0.220 183 A C 2.660 180.339 177.584 0.158 0.000 1.160 183 A CA 1.569 53.668 52.037 0.104 0.000 0.653 183 A CB -1.074 17.987 19.000 0.102 0.000 0.801 183 A HN 0.856 nan 8.150 nan 0.000 0.455 184 V N -2.282 117.713 119.914 0.135 0.000 2.626 184 V HA -0.178 3.956 4.120 0.023 0.000 0.252 184 V C 1.553 177.767 176.094 0.200 0.000 1.067 184 V CA 2.298 64.669 62.300 0.119 0.000 1.081 184 V CB -0.689 31.123 31.823 -0.017 0.000 0.686 184 V HN 0.401 nan 8.190 nan 0.000 0.468 185 D N 0.545 121.077 120.400 0.221 0.000 2.194 185 D HA 0.007 4.660 4.640 0.023 0.000 0.204 185 D C 2.209 178.634 176.300 0.208 0.000 0.964 185 D CA 1.139 55.277 54.000 0.230 0.000 0.846 185 D CB -0.001 40.999 40.800 0.334 0.000 0.962 185 D HN 0.415 nan 8.370 nan 0.000 0.490 186 I N 0.548 121.262 120.570 0.241 0.000 2.252 186 I HA -0.204 3.980 4.170 0.023 0.000 0.245 186 I C 2.368 178.600 176.117 0.192 0.000 1.102 186 I CA 0.705 62.116 61.300 0.186 0.000 1.385 186 I CB -0.975 37.134 38.000 0.182 0.000 1.064 186 I HN 0.259 nan 8.210 nan 0.000 0.414 187 W N 2.239 123.588 121.300 0.081 0.000 2.333 187 W HA -0.251 4.422 4.660 0.022 0.000 0.316 187 W C 2.595 179.190 176.519 0.128 0.000 1.215 187 W CA 2.057 59.456 57.345 0.089 0.000 1.278 187 W CB -0.446 29.058 29.460 0.072 0.000 1.154 187 W HN 0.097 nan 8.180 nan 0.000 0.486 188 S N 1.350 117.291 115.700 0.401 0.000 2.365 188 S HA -0.261 4.223 4.470 0.023 0.000 0.225 188 S C 1.724 176.410 174.600 0.144 0.000 1.039 188 S CA 1.753 60.143 58.200 0.316 0.000 1.033 188 S CB -1.030 62.300 63.200 0.216 0.000 0.887 188 S HN 0.266 nan 8.310 nan 0.000 0.447 189 L N 2.113 123.381 121.223 0.074 0.000 2.046 189 L HA 0.024 4.378 4.340 0.023 0.000 0.208 189 L C 2.311 179.222 176.870 0.068 0.000 1.077 189 L CA 1.982 56.841 54.840 0.031 0.000 0.747 189 L CB -1.401 40.661 42.059 0.005 0.000 0.896 189 L HN 0.318 nan 8.230 nan 0.000 0.432 190 G N -1.340 107.477 108.800 0.028 0.000 2.442 190 G HA2 -0.292 3.682 3.960 0.023 0.000 0.219 190 G HA3 -0.292 3.682 3.960 0.023 0.000 0.219 190 G C 1.625 176.512 174.900 -0.022 0.000 1.141 190 G CA 1.069 46.184 45.100 0.025 0.000 0.763 190 G HN 0.537 nan 8.290 nan 0.000 0.554 191 C N 0.408 119.653 119.300 -0.091 0.000 2.432 191 C HA 0.014 4.488 4.460 0.023 0.000 0.277 191 C C 2.844 177.901 174.990 0.113 0.000 1.249 191 C CA 0.599 59.592 59.018 -0.043 0.000 1.725 191 C CB -0.975 26.843 27.740 0.131 0.000 2.028 191 C HN 0.488 nan 8.230 nan 0.000 0.477 192 I N 0.113 120.797 120.570 0.190 0.000 2.361 192 I HA -0.183 4.000 4.170 0.023 0.000 0.251 192 I C 2.405 178.637 176.117 0.192 0.000 1.133 192 I CA 1.338 62.736 61.300 0.164 0.000 1.413 192 I CB -0.561 37.456 38.000 0.029 0.000 1.073 192 I HN 0.265 nan 8.210 nan 0.000 0.424 193 F N 2.336 122.287 119.950 0.001 0.000 2.075 193 F HA -0.182 4.360 4.527 0.025 0.000 0.297 193 F C 2.482 178.258 175.800 -0.040 0.000 1.113 193 F CA 1.276 59.279 58.000 0.004 0.000 1.218 193 F CB -0.816 38.172 39.000 -0.020 0.000 0.984 193 F HN 0.010 nan 8.300 nan 0.000 0.472 194 A N -0.013 122.696 122.820 -0.186 0.000 1.908 194 A HA -0.253 4.081 4.320 0.023 0.000 0.218 194 A C 2.306 179.756 177.584 -0.223 0.000 1.181 194 A CA 1.853 53.667 52.037 -0.371 0.000 0.627 194 A CB -1.121 17.635 19.000 -0.407 0.000 0.818 194 A HN 0.571 nan 8.150 nan 0.000 0.445 195 E N -0.771 119.371 120.200 -0.098 0.000 2.110 195 E HA -0.172 4.192 4.350 0.023 0.000 0.193 195 E C 2.085 178.684 176.600 -0.002 0.000 0.988 195 E CA 1.239 57.616 56.400 -0.038 0.000 0.804 195 E CB -0.179 29.570 29.700 0.082 0.000 0.745 195 E HN 0.663 nan 8.360 nan 0.000 0.458 196 M N -0.109 119.525 119.600 0.056 0.000 2.117 196 M HA -0.165 4.329 4.480 0.023 0.000 0.262 196 M C 2.307 178.627 176.300 0.032 0.000 1.065 196 M CA 1.016 56.371 55.300 0.091 0.000 1.114 196 M CB -0.048 32.675 32.600 0.206 0.000 1.361 196 M HN 0.092 nan 8.290 nan 0.000 0.408 197 V N 0.232 120.128 119.914 -0.030 0.000 2.307 197 V HA -0.217 3.917 4.120 0.023 0.000 0.245 197 V C 2.551 178.585 176.094 -0.099 0.000 1.045 197 V CA 2.351 64.601 62.300 -0.083 0.000 1.024 197 V CB -0.970 30.719 31.823 -0.223 0.000 0.651 197 V HN 0.631 nan 8.190 nan 0.000 0.449 198 T N -2.974 111.502 114.554 -0.130 0.000 3.067 198 T HA 0.025 4.389 4.350 0.023 0.000 0.257 198 T C 1.043 175.686 174.700 -0.096 0.000 1.105 198 T CA 0.269 62.292 62.100 -0.128 0.000 1.104 198 T CB -0.107 68.655 68.868 -0.176 0.000 0.925 198 T HN 0.511 nan 8.240 nan 0.000 0.498 199 R N -0.010 120.447 120.500 -0.072 0.000 3.656 199 R HA -0.113 4.241 4.340 0.023 0.000 0.297 199 R C -0.034 176.232 176.300 -0.056 0.000 1.166 199 R CA 0.608 56.678 56.100 -0.050 0.000 0.799 199 R CB -2.075 28.194 30.300 -0.052 0.000 1.285 199 R HN 0.547 nan 8.270 nan 0.000 0.477 200 R N -0.000 120.452 120.500 -0.080 0.000 2.566 200 R HA 0.559 4.913 4.340 0.023 0.000 0.271 200 R C -0.962 175.251 176.300 -0.146 0.000 1.071 200 R CA 0.042 56.078 56.100 -0.106 0.000 0.915 200 R CB 1.616 31.832 30.300 -0.140 0.000 1.228 200 R HN 0.174 nan 8.270 nan 0.000 0.449 201 A N 3.182 125.904 122.820 -0.164 0.000 2.531 201 A HA 0.031 4.365 4.320 0.023 0.000 0.236 201 A C 0.842 178.190 177.584 -0.393 0.000 1.062 201 A CA -0.167 51.727 52.037 -0.238 0.000 0.760 201 A CB 0.306 19.027 19.000 -0.466 0.000 0.995 201 A HN 0.721 nan 8.150 nan 0.000 0.501 202 L N 1.601 122.548 121.223 -0.459 0.000 2.044 202 L HA 0.201 4.555 4.340 0.023 0.000 0.205 202 L C 0.090 176.433 176.870 -0.879 0.000 1.075 202 L CA 1.839 56.226 54.840 -0.756 0.000 0.747 202 L CB -0.299 41.177 42.059 -0.972 0.000 0.903 202 L HN 0.595 nan 8.230 nan 0.000 0.435 203 F N 1.114 120.840 119.950 -0.373 0.000 2.660 203 F HA 0.396 4.936 4.527 0.023 0.000 0.352 203 F C -2.096 173.324 175.800 -0.633 0.000 1.257 203 F CA -2.755 55.022 58.000 -0.373 0.000 1.200 203 F CB 0.325 39.215 39.000 -0.183 0.000 1.473 203 F HN 0.015 nan 8.300 nan 0.000 0.561 204 P HA 0.124 nan 4.420 nan 0.000 0.226 204 P C 0.620 177.469 177.300 -0.752 0.000 1.783 204 P CA 0.257 62.344 63.100 -1.689 0.000 0.980 204 P CB 0.221 31.011 31.700 -1.517 0.000 1.967 205 G N 2.011 110.622 108.800 -0.314 0.000 2.491 205 G HA2 0.130 4.104 3.960 0.023 0.000 0.242 205 G HA3 0.130 4.104 3.960 0.023 0.000 0.242 205 G C 0.471 175.479 174.900 0.179 0.000 1.266 205 G CA -0.354 44.727 45.100 -0.031 0.000 0.844 205 G HN 0.319 nan 8.290 nan 0.000 0.571 206 D N -1.560 118.896 120.400 0.093 0.000 2.501 206 D HA 0.169 4.823 4.640 0.023 0.000 0.224 206 D C 0.584 176.915 176.300 0.052 0.000 1.202 206 D CA 0.164 54.240 54.000 0.127 0.000 0.829 206 D CB 0.150 41.013 40.800 0.105 0.000 1.023 206 D HN 0.496 nan 8.370 nan 0.000 0.499 207 S N -1.705 114.002 115.700 0.011 0.000 2.611 207 S HA 0.267 4.751 4.470 0.023 0.000 0.268 207 S C 0.427 174.985 174.600 -0.071 0.000 1.156 207 S CA -0.790 57.391 58.200 -0.030 0.000 0.817 207 S CB 1.456 64.625 63.200 -0.051 0.000 1.122 207 S HN -0.138 nan 8.310 nan 0.000 0.466 208 E N -0.169 119.980 120.200 -0.087 0.000 2.110 208 E HA -0.100 4.264 4.350 0.023 0.000 0.193 208 E C 1.481 177.944 176.600 -0.229 0.000 0.988 208 E CA 1.326 57.654 56.400 -0.120 0.000 0.804 208 E CB -0.205 29.441 29.700 -0.089 0.000 0.745 208 E HN 0.560 nan 8.360 nan 0.000 0.458 209 I N 1.339 121.738 120.570 -0.285 0.000 2.500 209 I HA -0.174 4.010 4.170 0.023 0.000 0.252 209 I C 1.805 177.547 176.117 -0.624 0.000 1.142 209 I CA 1.277 62.252 61.300 -0.543 0.000 1.451 209 I CB -0.007 37.679 38.000 -0.525 0.000 1.093 209 I HN -0.055 nan 8.210 nan 0.000 0.430 210 D N -0.708 119.493 120.400 -0.333 0.000 2.178 210 D HA -0.248 4.406 4.640 0.023 0.000 0.202 210 D C 2.119 178.291 176.300 -0.213 0.000 0.974 210 D CA 0.950 54.822 54.000 -0.214 0.000 0.841 210 D CB 0.040 40.778 40.800 -0.104 0.000 0.953 210 D HN 0.270 nan 8.370 nan 0.000 0.478 211 Q N -0.148 119.528 119.800 -0.207 0.000 2.020 211 Q HA -0.081 4.273 4.340 0.023 0.000 0.202 211 Q C 1.995 177.802 176.000 -0.320 0.000 0.982 211 Q CA 1.120 56.815 55.803 -0.181 0.000 0.838 211 Q CB -0.683 27.995 28.738 -0.100 0.000 0.899 211 Q HN 0.373 nan 8.270 nan 0.000 0.423 212 L N -0.451 120.508 121.223 -0.440 0.000 2.046 212 L HA -0.109 4.245 4.340 0.023 0.000 0.208 212 L C 1.921 178.249 176.870 -0.902 0.000 1.077 212 L CA 1.682 56.097 54.840 -0.709 0.000 0.747 212 L CB -0.680 40.903 42.059 -0.792 0.000 0.896 212 L HN 0.255 nan 8.230 nan 0.000 0.432 213 F N -0.132 119.354 119.950 -0.774 0.000 2.293 213 F HA -0.064 4.477 4.527 0.023 0.000 0.300 213 F C 2.607 178.038 175.800 -0.614 0.000 1.086 213 F CA 0.843 58.444 58.000 -0.664 0.000 1.375 213 F CB -0.933 37.864 39.000 -0.339 0.000 1.045 213 F HN 0.134 nan 8.300 nan 0.000 0.516 214 R N 0.013 120.346 120.500 -0.278 0.000 2.092 214 R HA -0.083 4.271 4.340 0.023 0.000 0.231 214 R C 2.237 178.362 176.300 -0.292 0.000 1.119 214 R CA 1.147 57.107 56.100 -0.233 0.000 0.970 214 R CB -0.370 29.860 30.300 -0.116 0.000 0.864 214 R HN 0.251 nan 8.270 nan 0.000 0.440 215 I N 0.041 120.283 120.570 -0.546 0.000 2.252 215 I HA -0.257 3.927 4.170 0.023 0.000 0.245 215 I C 1.691 177.831 176.117 0.038 0.000 1.102 215 I CA 1.049 61.927 61.300 -0.703 0.000 1.385 215 I CB -0.232 37.469 38.000 -0.497 0.000 1.064 215 I HN 0.038 nan 8.210 nan 0.000 0.414 216 F N 1.452 121.360 119.950 -0.070 0.000 2.134 216 F HA -0.140 4.401 4.527 0.023 0.000 0.299 216 F C 2.663 178.437 175.800 -0.043 0.000 1.097 216 F CA 1.209 59.261 58.000 0.087 0.000 1.264 216 F CB -1.301 37.822 39.000 0.206 0.000 1.001 216 F HN 0.016 nan 8.300 nan 0.000 0.479 217 R N -0.742 119.605 120.500 -0.255 0.000 2.152 217 R HA -0.106 4.248 4.340 0.023 0.000 0.232 217 R C 1.988 178.231 176.300 -0.094 0.000 1.117 217 R CA 1.803 57.625 56.100 -0.463 0.000 0.981 217 R CB -0.664 29.213 30.300 -0.705 0.000 0.870 217 R HN 0.227 nan 8.270 nan 0.000 0.451 218 T N 0.466 115.036 114.554 0.027 0.000 2.953 218 T HA 0.132 4.496 4.350 0.023 0.000 0.247 218 T C 1.560 176.339 174.700 0.132 0.000 1.029 218 T CA 0.574 62.727 62.100 0.089 0.000 1.144 218 T CB 0.189 69.198 68.868 0.236 0.000 0.870 218 T HN 0.075 nan 8.240 nan 0.000 0.446 219 L N 0.726 122.077 121.223 0.214 0.000 2.592 219 L HA 0.384 4.738 4.340 0.023 0.000 0.227 219 L C 1.093 178.187 176.870 0.374 0.000 1.127 219 L CA -0.263 54.733 54.840 0.260 0.000 0.884 219 L CB -0.454 41.705 42.059 0.165 0.000 1.065 219 L HN 0.428 nan 8.230 nan 0.000 0.457 220 G N 0.152 109.159 108.800 0.345 0.000 2.719 220 G HA2 -0.188 3.786 3.960 0.023 0.000 0.686 220 G HA3 -0.188 3.786 3.960 0.023 0.000 0.686 220 G C -0.281 174.778 174.900 0.263 0.000 1.201 220 G CA -0.889 44.397 45.100 0.310 0.000 0.768 220 G HN -0.062 nan 8.290 nan 0.000 0.629 221 T N 4.962 119.579 114.554 0.105 0.000 2.817 221 T HA 0.470 4.834 4.350 0.023 0.000 0.295 221 T C -1.194 173.306 174.700 -0.334 0.000 0.958 221 T CA 0.206 62.121 62.100 -0.309 0.000 1.157 221 T CB 1.092 69.843 68.868 -0.194 0.000 0.898 221 T HN 0.652 nan 8.240 nan 0.000 0.536 222 P HA 0.285 nan 4.420 nan 0.000 0.272 222 P C -0.944 176.226 177.300 -0.218 0.000 1.223 222 P CA -0.318 62.483 63.100 -0.499 0.000 0.784 222 P CB 0.816 32.023 31.700 -0.820 0.000 0.923 223 D N -0.488 119.843 120.400 -0.116 0.000 2.752 223 D HA 0.157 4.811 4.640 0.023 0.000 0.313 223 D C 0.714 176.968 176.300 -0.077 0.000 1.225 223 D CA -0.581 53.359 54.000 -0.100 0.000 0.976 223 D CB 0.055 40.826 40.800 -0.048 0.000 1.443 223 D HN 0.090 nan 8.370 nan 0.000 0.515 224 E N -0.457 119.686 120.200 -0.095 0.000 2.333 224 E HA -0.039 4.325 4.350 0.023 0.000 0.198 224 E C 1.891 178.492 176.600 0.001 0.000 1.007 224 E CA 0.452 56.813 56.400 -0.065 0.000 0.845 224 E CB -0.075 29.577 29.700 -0.081 0.000 0.766 224 E HN 0.348 nan 8.360 nan 0.000 0.507 225 V N 0.960 120.880 119.914 0.010 0.000 2.283 225 V HA -0.187 3.947 4.120 0.023 0.000 0.243 225 V C 2.518 178.646 176.094 0.056 0.000 1.039 225 V CA 1.799 64.116 62.300 0.028 0.000 1.016 225 V CB -0.436 31.401 31.823 0.025 0.000 0.650 225 V HN 0.246 nan 8.190 nan 0.000 0.449 226 V N -4.792 115.173 119.914 0.085 0.000 3.235 226 V HA 0.098 4.232 4.120 0.023 0.000 0.259 226 V C 0.714 176.929 176.094 0.202 0.000 1.133 226 V CA 0.323 62.696 62.300 0.121 0.000 1.128 226 V CB 0.082 32.004 31.823 0.165 0.000 0.757 226 V HN 0.577 nan 8.190 nan 0.000 0.469 227 W N 2.439 123.722 121.300 -0.028 0.000 2.330 227 W HA 0.607 5.280 4.660 0.023 0.000 0.286 227 W C -3.346 173.140 176.519 -0.054 0.000 1.019 227 W CA -3.357 53.974 57.345 -0.023 0.000 1.485 227 W CB 0.918 30.348 29.460 -0.050 0.000 1.457 227 W HN 0.107 nan 8.180 nan 0.000 0.359 228 P HA 0.204 nan 4.420 nan 0.000 0.262 228 P C 0.883 178.192 177.300 0.016 0.000 1.182 228 P CA 2.374 65.526 63.100 0.088 0.000 0.761 228 P CB 0.745 32.501 31.700 0.095 0.000 0.795 229 G N 1.976 110.705 108.800 -0.120 0.000 2.199 229 G HA2 -0.318 3.656 3.960 0.023 0.000 0.254 229 G HA3 -0.318 3.656 3.960 0.023 0.000 0.254 229 G C 1.032 175.684 174.900 -0.413 0.000 0.982 229 G CA 0.174 45.159 45.100 -0.191 0.000 0.632 229 G HN 0.511 nan 8.290 nan 0.000 0.529 230 V N 1.842 121.362 119.914 -0.657 0.000 2.392 230 V HA -0.131 4.003 4.120 0.023 0.000 0.249 230 V C 3.024 178.597 176.094 -0.869 0.000 1.059 230 V CA 3.868 65.556 62.300 -1.021 0.000 1.051 230 V CB -0.572 30.569 31.823 -1.137 0.000 0.658 230 V HN 1.110 nan 8.190 nan 0.000 0.455 231 T N -3.268 110.758 114.554 -0.879 0.000 3.051 231 T HA -0.059 4.305 4.350 0.023 0.000 0.269 231 T C 1.583 176.004 174.700 -0.465 0.000 1.127 231 T CA 1.375 62.793 62.100 -1.137 0.000 1.107 231 T CB -0.275 68.152 68.868 -0.735 0.000 0.898 231 T HN 0.467 nan 8.240 nan 0.000 0.517 232 S N 0.824 116.329 115.700 -0.325 0.000 2.556 232 S HA 0.382 4.865 4.470 0.023 0.000 0.216 232 S C 0.692 175.228 174.600 -0.107 0.000 0.970 232 S CA -0.303 57.803 58.200 -0.157 0.000 0.912 232 S CB -0.302 62.822 63.200 -0.128 0.000 0.790 232 S HN 0.526 nan 8.310 nan 0.000 0.504 233 M N 1.938 121.455 119.600 -0.139 0.000 2.245 233 M HA 0.137 4.631 4.480 0.023 0.000 0.344 233 M C -1.634 174.680 176.300 0.023 0.000 1.170 233 M CA -1.628 53.635 55.300 -0.063 0.000 1.135 233 M CB -0.172 32.363 32.600 -0.108 0.000 1.574 233 M HN -0.140 nan 8.290 nan 0.000 0.452 234 P HA -0.200 nan 4.420 nan 0.000 0.218 234 P C 0.220 177.544 177.300 0.041 0.000 1.154 234 P CA 1.516 64.632 63.100 0.026 0.000 0.872 234 P CB 0.156 31.867 31.700 0.018 0.000 0.790 235 D N -3.469 116.978 120.400 0.077 0.000 2.402 235 D HA 0.040 4.694 4.640 0.023 0.000 0.216 235 D C 0.142 176.530 176.300 0.148 0.000 1.128 235 D CA -0.255 53.801 54.000 0.093 0.000 0.833 235 D CB -0.384 40.479 40.800 0.106 0.000 0.971 235 D HN 0.227 nan 8.370 nan 0.000 0.503 236 Y N 2.223 122.533 120.300 0.017 0.000 2.346 236 Y HA 0.179 4.743 4.550 0.023 0.000 0.330 236 Y C -0.127 175.536 175.900 -0.395 0.000 1.178 236 Y CA -0.039 58.038 58.100 -0.038 0.000 1.331 236 Y CB 0.562 38.985 38.460 -0.061 0.000 1.253 236 Y HN -0.372 nan 8.280 nan 0.000 0.529 237 K N 7.528 126.746 120.400 -1.970 0.000 2.507 237 K HA 0.268 4.602 4.320 0.023 0.000 0.252 237 K C -2.421 173.296 176.600 -1.471 0.000 0.943 237 K CA -2.016 53.421 56.287 -1.418 0.000 0.808 237 K CB 1.669 33.471 32.500 -1.163 0.000 1.142 237 K HN 0.387 nan 8.250 nan 0.000 0.426 238 P HA -0.154 nan 4.420 nan 0.000 0.223 238 P C 0.914 178.050 177.300 -0.275 0.000 1.144 238 P CA 1.153 64.073 63.100 -0.300 0.000 0.783 238 P CB 0.302 31.946 31.700 -0.094 0.000 0.771 239 S N -2.578 112.923 115.700 -0.331 0.000 2.603 239 S HA 0.020 4.504 4.470 0.023 0.000 0.220 239 S C 0.547 175.110 174.600 -0.061 0.000 0.967 239 S CA -0.233 57.865 58.200 -0.171 0.000 0.920 239 S CB -1.091 62.033 63.200 -0.125 0.000 0.773 239 S HN -0.142 nan 8.310 nan 0.000 0.529 240 F N 3.542 123.418 119.950 -0.125 0.000 2.572 240 F HA 0.368 4.909 4.527 0.023 0.000 0.370 240 F C -2.003 173.653 175.800 -0.239 0.000 1.103 240 F CA -2.622 55.356 58.000 -0.036 0.000 1.286 240 F CB -0.666 38.378 39.000 0.074 0.000 1.105 240 F HN 0.052 nan 8.300 nan 0.000 0.583 241 P HA 0.075 nan 4.420 nan 0.000 0.269 241 P C -1.023 175.825 177.300 -0.753 0.000 1.209 241 P CA -0.184 62.458 63.100 -0.764 0.000 0.776 241 P CB 0.443 31.245 31.700 -1.498 0.000 0.876 242 K N 2.612 122.661 120.400 -0.586 0.000 2.299 242 K HA 0.253 4.587 4.320 0.023 0.000 0.268 242 K C -0.613 175.799 176.600 -0.313 0.000 1.075 242 K CA -0.303 55.788 56.287 -0.326 0.000 0.936 242 K CB 0.767 33.163 32.500 -0.174 0.000 1.228 242 K HN 0.473 nan 8.250 nan 0.000 0.454 243 W N 1.369 122.649 121.300 -0.033 0.000 2.512 243 W HA 0.436 5.109 4.660 0.023 0.000 0.335 243 W C 0.286 176.819 176.519 0.023 0.000 1.088 243 W CA -1.112 56.233 57.345 -0.001 0.000 1.236 243 W CB 1.437 30.911 29.460 0.023 0.000 1.307 243 W HN 0.480 nan 8.180 nan 0.000 0.567 244 A N 3.196 126.174 122.820 0.264 0.000 2.340 244 A HA 0.428 4.761 4.320 0.023 0.000 0.268 244 A C 0.278 177.973 177.584 0.186 0.000 1.100 244 A CA -0.542 51.601 52.037 0.176 0.000 0.803 244 A CB 0.432 19.508 19.000 0.125 0.000 1.043 244 A HN 0.693 nan 8.150 nan 0.000 0.488 245 R N 0.993 121.595 120.500 0.170 0.000 2.594 245 R HA 0.185 4.539 4.340 0.023 0.000 0.272 245 R C -0.571 175.810 176.300 0.134 0.000 1.074 245 R CA -0.142 56.065 56.100 0.177 0.000 1.105 245 R CB 0.351 30.770 30.300 0.198 0.000 1.008 245 R HN 0.768 nan 8.270 nan 0.000 0.472 246 Q N 1.870 121.737 119.800 0.112 0.000 2.226 246 Q HA 0.213 4.567 4.340 0.023 0.000 0.256 246 Q C -0.937 175.117 176.000 0.090 0.000 0.962 246 Q CA -0.725 55.118 55.803 0.067 0.000 0.887 246 Q CB 1.497 30.241 28.738 0.010 0.000 1.282 246 Q HN 0.577 nan 8.270 nan 0.000 0.449 247 D N 0.958 121.406 120.400 0.080 0.000 2.414 247 D HA 0.023 4.677 4.640 0.023 0.000 0.242 247 D C 0.701 177.073 176.300 0.119 0.000 1.129 247 D CA 0.017 54.093 54.000 0.127 0.000 0.885 247 D CB 0.449 41.297 40.800 0.080 0.000 1.198 247 D HN 0.351 nan 8.370 nan 0.000 0.437 248 F N 1.030 120.955 119.950 -0.042 0.000 2.269 248 F HA -0.187 4.353 4.527 0.023 0.000 0.301 248 F C 2.592 178.335 175.800 -0.095 0.000 1.082 248 F CA 0.959 58.910 58.000 -0.082 0.000 1.360 248 F CB -0.488 38.454 39.000 -0.097 0.000 1.041 248 F HN 0.310 nan 8.300 nan 0.000 0.512 249 S N -0.553 115.204 115.700 0.094 0.000 2.419 249 S HA -0.242 4.242 4.470 0.023 0.000 0.233 249 S C 1.974 176.553 174.600 -0.035 0.000 1.016 249 S CA 1.234 59.445 58.200 0.018 0.000 0.974 249 S CB -0.515 62.697 63.200 0.021 0.000 0.786 249 S HN 0.496 nan 8.310 nan 0.000 0.492 250 K N 0.584 120.955 120.400 -0.049 0.000 2.356 250 K HA 0.199 4.533 4.320 0.023 0.000 0.195 250 K C 1.485 178.000 176.600 -0.142 0.000 1.037 250 K CA 0.416 56.655 56.287 -0.080 0.000 1.014 250 K CB 0.124 32.588 32.500 -0.060 0.000 0.815 250 K HN 0.324 nan 8.250 nan 0.000 0.507 251 V N 0.768 120.557 119.914 -0.208 0.000 2.426 251 V HA -0.086 4.048 4.120 0.023 0.000 0.242 251 V C 1.388 177.293 176.094 -0.315 0.000 1.036 251 V CA 1.198 63.306 62.300 -0.321 0.000 1.044 251 V CB 0.942 32.440 31.823 -0.542 0.000 0.688 251 V HN 0.285 nan 8.190 nan 0.000 0.462 252 V N -1.401 118.345 119.914 -0.280 0.000 2.804 252 V HA 0.431 4.565 4.120 0.023 0.000 0.360 252 V C -2.333 173.647 176.094 -0.189 0.000 1.282 252 V CA -1.824 60.315 62.300 -0.269 0.000 1.274 252 V CB -0.198 31.415 31.823 -0.350 0.000 1.415 252 V HN 0.328 nan 8.190 nan 0.000 0.610 253 P HA 0.279 nan 4.420 nan 0.000 0.269 253 P C -2.275 174.965 177.300 -0.100 0.000 1.209 253 P CA -0.830 62.210 63.100 -0.100 0.000 0.776 253 P CB 0.931 32.583 31.700 -0.081 0.000 0.876 254 P HA 0.199 nan 4.420 nan 0.000 0.241 254 P C -0.031 177.244 177.300 -0.042 0.000 1.783 254 P CA -0.548 62.522 63.100 -0.050 0.000 1.052 254 P CB 0.021 31.701 31.700 -0.034 0.000 1.594 255 L N 2.416 123.595 121.223 -0.074 0.000 2.490 255 L HA 0.068 4.422 4.340 0.023 0.000 0.274 255 L C 0.407 177.258 176.870 -0.030 0.000 1.201 255 L CA 0.262 55.062 54.840 -0.067 0.000 0.869 255 L CB -0.136 41.810 42.059 -0.188 0.000 1.123 255 L HN 0.075 nan 8.230 nan 0.000 0.484 256 D N 1.846 122.263 120.400 0.029 0.000 2.363 256 D HA 0.010 4.664 4.640 0.023 0.000 0.240 256 D C 0.844 177.153 176.300 0.014 0.000 1.236 256 D CA -0.123 53.903 54.000 0.042 0.000 0.927 256 D CB 0.432 41.291 40.800 0.099 0.000 1.150 256 D HN 0.634 nan 8.370 nan 0.000 0.458 257 E N -0.139 120.074 120.200 0.022 0.000 2.160 257 E HA -0.245 4.119 4.350 0.023 0.000 0.195 257 E C 0.993 177.604 176.600 0.019 0.000 0.991 257 E CA 1.621 58.025 56.400 0.007 0.000 0.810 257 E CB -0.277 29.431 29.700 0.014 0.000 0.742 257 E HN 0.491 nan 8.360 nan 0.000 0.466 258 D N -0.696 119.756 120.400 0.087 0.000 2.117 258 D HA -0.081 4.573 4.640 0.023 0.000 0.198 258 D C 1.830 178.074 176.300 -0.093 0.000 0.982 258 D CA 1.435 55.545 54.000 0.184 0.000 0.828 258 D CB -0.600 40.408 40.800 0.346 0.000 0.967 258 D HN 0.393 nan 8.370 nan 0.000 0.464 259 G N 0.919 109.539 108.800 -0.301 0.000 2.421 259 G HA2 -0.260 3.714 3.960 0.023 0.000 0.216 259 G HA3 -0.260 3.714 3.960 0.023 0.000 0.216 259 G C 1.721 176.365 174.900 -0.426 0.000 1.171 259 G CA 0.293 44.887 45.100 -0.843 0.000 0.775 259 G HN 0.219 nan 8.290 nan 0.000 0.543 260 R N 0.303 120.664 120.500 -0.232 0.000 2.092 260 R HA -0.015 4.339 4.340 0.023 0.000 0.231 260 R C 2.877 179.042 176.300 -0.226 0.000 1.119 260 R CA 1.220 57.236 56.100 -0.141 0.000 0.970 260 R CB -0.454 29.819 30.300 -0.046 0.000 0.864 260 R HN 0.420 nan 8.270 nan 0.000 0.440 261 S N 1.205 116.797 115.700 -0.180 0.000 2.356 261 S HA -0.135 4.349 4.470 0.023 0.000 0.223 261 S C 1.932 176.412 174.600 -0.200 0.000 1.032 261 S CA 1.045 59.168 58.200 -0.127 0.000 1.005 261 S CB -0.141 63.115 63.200 0.093 0.000 0.867 261 S HN 0.226 nan 8.310 nan 0.000 0.449 262 L N 1.445 122.417 121.223 -0.418 0.000 1.994 262 L HA 0.086 4.440 4.340 0.023 0.000 0.208 262 L C 2.227 178.947 176.870 -0.250 0.000 1.071 262 L CA 1.888 56.389 54.840 -0.566 0.000 0.745 262 L CB -1.155 40.363 42.059 -0.902 0.000 0.892 262 L HN 0.459 nan 8.230 nan 0.000 0.431 263 L N -0.824 120.328 121.223 -0.118 0.000 2.043 263 L HA -0.223 4.131 4.340 0.023 0.000 0.212 263 L C 2.720 179.552 176.870 -0.062 0.000 1.075 263 L CA 2.200 57.053 54.840 0.022 0.000 0.752 263 L CB -1.074 41.001 42.059 0.027 0.000 0.891 263 L HN 0.490 nan 8.230 nan 0.000 0.432 264 S N -1.177 114.331 115.700 -0.320 0.000 2.370 264 S HA -0.263 4.221 4.470 0.023 0.000 0.226 264 S C 1.912 176.155 174.600 -0.594 0.000 1.033 264 S CA 1.723 59.530 58.200 -0.656 0.000 1.011 264 S CB -0.248 62.338 63.200 -1.023 0.000 0.852 264 S HN 0.715 nan 8.310 nan 0.000 0.457 265 Q N -0.396 119.093 119.800 -0.518 0.000 2.297 265 Q HA 0.104 4.458 4.340 0.023 0.000 0.204 265 Q C 2.053 177.852 176.000 -0.335 0.000 0.962 265 Q CA 0.982 56.427 55.803 -0.595 0.000 0.879 265 Q CB -0.131 28.475 28.738 -0.221 0.000 0.947 265 Q HN 0.598 nan 8.270 nan 0.000 0.462 266 M N -0.185 119.298 119.600 -0.196 0.000 2.447 266 M HA 0.010 4.504 4.480 0.023 0.000 0.264 266 M C 1.069 177.324 176.300 -0.076 0.000 1.095 266 M CA 0.866 56.123 55.300 -0.073 0.000 1.125 266 M CB 0.445 33.024 32.600 -0.036 0.000 1.389 266 M HN 0.128 nan 8.290 nan 0.000 0.459 267 L N -1.067 120.063 121.223 -0.155 0.000 2.872 267 L HA 0.212 4.566 4.340 0.023 0.000 0.245 267 L C 0.007 176.944 176.870 0.111 0.000 1.211 267 L CA -0.330 54.402 54.840 -0.180 0.000 1.013 267 L CB -0.594 41.280 42.059 -0.308 0.000 1.326 267 L HN 0.224 nan 8.230 nan 0.000 0.525 268 H N -1.543 117.581 119.070 0.091 0.000 2.815 268 H HA -0.034 4.536 4.556 0.023 0.000 0.350 268 H C 0.457 175.797 175.328 0.019 0.000 1.080 268 H CA -0.263 55.811 56.048 0.043 0.000 1.433 268 H CB 1.178 30.952 29.762 0.020 0.000 1.432 268 H HN 0.011 nan 8.280 nan 0.000 0.592 269 Y N 0.451 120.791 120.300 0.065 0.000 2.163 269 Y HA -0.183 4.381 4.550 0.023 0.000 0.288 269 Y C 1.373 176.592 175.900 -1.134 0.000 1.136 269 Y CA 1.197 59.051 58.100 -0.409 0.000 1.147 269 Y CB -0.024 38.312 38.460 -0.207 0.000 0.987 269 Y HN 0.637 nan 8.280 nan 0.000 0.509 270 D N 0.703 120.708 120.400 -0.659 0.000 2.363 270 D HA 0.009 4.663 4.640 0.023 0.000 0.263 270 D C -1.964 174.151 176.300 -0.308 0.000 1.258 270 D CA -1.630 51.933 54.000 -0.728 0.000 0.907 270 D CB 1.222 41.874 40.800 -0.248 0.000 1.107 270 D HN 0.068 nan 8.370 nan 0.000 0.495 271 P HA -0.094 nan 4.420 nan 0.000 0.221 271 P C 0.761 178.084 177.300 0.039 0.000 1.145 271 P CA 0.792 63.879 63.100 -0.022 0.000 0.795 271 P CB 0.322 32.065 31.700 0.071 0.000 0.775 272 N N -0.947 117.776 118.700 0.038 0.000 2.415 272 N HA 0.004 4.757 4.740 0.023 0.000 0.176 272 N C 1.256 176.801 175.510 0.059 0.000 1.042 272 N CA 0.773 53.859 53.050 0.060 0.000 0.902 272 N CB 0.058 38.588 38.487 0.072 0.000 0.986 272 N HN 0.293 nan 8.380 nan 0.000 0.447 273 K N 0.466 120.894 120.400 0.047 0.000 2.323 273 K HA 0.115 4.449 4.320 0.023 0.000 0.197 273 K C 0.795 177.512 176.600 0.196 0.000 1.043 273 K CA -0.201 56.132 56.287 0.077 0.000 0.997 273 K CB 0.552 33.032 32.500 -0.033 0.000 0.807 273 K HN -0.011 nan 8.250 nan 0.000 0.497 274 R N 2.147 122.748 120.500 0.169 0.000 2.585 274 R HA 0.046 4.400 4.340 0.023 0.000 0.275 274 R C -0.027 176.354 176.300 0.135 0.000 1.018 274 R CA -0.004 56.201 56.100 0.174 0.000 1.072 274 R CB 0.199 30.588 30.300 0.147 0.000 0.953 274 R HN 0.121 nan 8.270 nan 0.000 0.419 275 I N 3.375 124.008 120.570 0.106 0.000 2.752 275 I HA -0.076 4.107 4.170 0.023 0.000 0.287 275 I C 0.359 176.541 176.117 0.108 0.000 1.188 275 I CA 0.432 61.792 61.300 0.101 0.000 1.427 275 I CB 0.748 38.796 38.000 0.080 0.000 1.365 275 I HN 0.798 nan 8.210 nan 0.000 0.585 276 S N 5.788 121.554 115.700 0.110 0.000 2.645 276 S HA 0.413 4.897 4.470 0.023 0.000 0.266 276 S C 1.039 175.711 174.600 0.120 0.000 1.258 276 S CA -0.208 58.065 58.200 0.121 0.000 0.990 276 S CB 1.605 64.869 63.200 0.106 0.000 0.967 276 S HN 0.813 nan 8.310 nan 0.000 0.556 277 A N 1.442 124.343 122.820 0.135 0.000 1.902 277 A HA -0.053 4.280 4.320 0.023 0.000 0.217 277 A C 2.238 179.846 177.584 0.040 0.000 1.181 277 A CA 1.181 53.259 52.037 0.069 0.000 0.623 277 A CB -0.784 18.230 19.000 0.023 0.000 0.818 277 A HN 0.731 nan 8.150 nan 0.000 0.443 278 K N -0.105 120.328 120.400 0.055 0.000 2.009 278 K HA -0.088 4.246 4.320 0.023 0.000 0.210 278 K C 2.267 178.911 176.600 0.074 0.000 1.049 278 K CA 1.541 57.855 56.287 0.045 0.000 0.929 278 K CB -0.782 31.750 32.500 0.053 0.000 0.714 278 K HN 0.416 nan 8.250 nan 0.000 0.440 279 A N 0.906 123.783 122.820 0.095 0.000 1.972 279 A HA -0.089 4.245 4.320 0.023 0.000 0.219 279 A C 2.325 180.012 177.584 0.172 0.000 1.169 279 A CA 2.033 54.142 52.037 0.120 0.000 0.635 279 A CB -0.524 18.543 19.000 0.112 0.000 0.810 279 A HN 0.346 nan 8.150 nan 0.000 0.446 280 A N -0.118 122.803 122.820 0.169 0.000 1.933 280 A HA -0.048 4.286 4.320 0.023 0.000 0.218 280 A C 2.042 179.846 177.584 0.366 0.000 1.175 280 A CA 1.426 53.611 52.037 0.247 0.000 0.628 280 A CB -0.591 18.514 19.000 0.176 0.000 0.814 280 A HN 0.486 nan 8.150 nan 0.000 0.444 281 L N -1.118 120.217 121.223 0.186 0.000 2.353 281 L HA -0.130 4.224 4.340 0.023 0.000 0.220 281 L C 2.520 179.603 176.870 0.355 0.000 1.133 281 L CA 0.779 55.704 54.840 0.141 0.000 0.798 281 L CB -0.271 41.734 42.059 -0.089 0.000 0.922 281 L HN 0.440 nan 8.230 nan 0.000 0.445 282 A N -2.439 120.564 122.820 0.305 0.000 2.308 282 A HA 0.000 4.334 4.320 0.023 0.000 0.217 282 A C 0.851 178.607 177.584 0.287 0.000 1.216 282 A CA -0.235 51.959 52.037 0.262 0.000 0.864 282 A CB -0.450 18.647 19.000 0.162 0.000 0.902 282 A HN 0.282 nan 8.150 nan 0.000 0.499 283 H N 0.774 120.024 119.070 0.299 0.000 2.815 283 H HA 0.099 4.669 4.556 0.023 0.000 0.350 283 H C -1.799 173.636 175.328 0.177 0.000 1.080 283 H CA -1.074 55.099 56.048 0.208 0.000 1.433 283 H CB 1.165 31.038 29.762 0.186 0.000 1.432 283 H HN -0.011 nan 8.280 nan 0.000 0.592 284 P HA -0.183 nan 4.420 nan 0.000 0.218 284 P C 1.375 178.781 177.300 0.177 0.000 1.146 284 P CA 0.897 64.009 63.100 0.019 0.000 0.813 284 P CB -0.172 31.456 31.700 -0.118 0.000 0.778 285 F N -0.476 119.590 119.950 0.193 0.000 2.154 285 F HA -0.170 4.370 4.527 0.022 0.000 0.301 285 F C 1.433 177.037 175.800 -0.328 0.000 1.087 285 F CA 1.439 59.342 58.000 -0.163 0.000 1.274 285 F CB -0.710 37.999 39.000 -0.484 0.000 1.009 285 F HN -0.160 nan 8.300 nan 0.000 0.485 286 F N 0.231 120.232 119.950 0.085 0.000 2.732 286 F HA 0.107 4.649 4.527 0.025 0.000 0.303 286 F C 2.016 177.701 175.800 -0.193 0.000 1.110 286 F CA 0.001 57.904 58.000 -0.163 0.000 1.355 286 F CB -1.048 37.927 39.000 -0.041 0.000 1.081 286 F HN 0.041 nan 8.300 nan 0.000 0.565 287 Q N 0.425 120.235 119.800 0.017 0.000 2.181 287 Q HA -0.181 4.173 4.340 0.023 0.000 0.205 287 Q C 0.833 176.789 176.000 -0.073 0.000 0.980 287 Q CA 1.590 57.387 55.803 -0.011 0.000 0.862 287 Q CB -0.265 28.471 28.738 -0.003 0.000 0.905 287 Q HN 0.468 nan 8.270 nan 0.000 0.429 288 D N -0.285 120.042 120.400 -0.121 0.000 2.643 288 D HA 0.066 4.720 4.640 0.023 0.000 0.244 288 D C 0.037 176.229 176.300 -0.180 0.000 1.257 288 D CA -0.294 53.626 54.000 -0.133 0.000 0.831 288 D CB -0.097 40.633 40.800 -0.116 0.000 1.043 288 D HN -0.095 nan 8.370 nan 0.000 0.488 289 V N 1.316 121.093 119.914 -0.229 0.000 2.811 289 V HA 0.438 4.572 4.120 0.023 0.000 0.302 289 V C 0.334 176.290 176.094 -0.229 0.000 1.063 289 V CA 0.627 62.763 62.300 -0.274 0.000 1.088 289 V CB 1.089 32.627 31.823 -0.475 0.000 0.982 289 V HN 0.609 nan 8.190 nan 0.000 0.485 290 T N 3.001 117.451 114.554 -0.173 0.000 2.804 290 T HA 0.489 4.852 4.350 0.023 0.000 0.290 290 T C -0.662 173.984 174.700 -0.091 0.000 1.099 290 T CA -0.870 61.158 62.100 -0.119 0.000 1.011 290 T CB 1.621 70.434 68.868 -0.092 0.000 1.291 290 T HN 0.667 nan 8.240 nan 0.000 0.523 291 K N 1.786 122.150 120.400 -0.061 0.000 2.624 291 K HA 0.454 4.788 4.320 0.023 0.000 0.200 291 K C -2.669 173.901 176.600 -0.050 0.000 1.036 291 K CA -1.643 54.619 56.287 -0.041 0.000 1.029 291 K CB 0.317 32.811 32.500 -0.010 0.000 1.317 291 K HN 0.395 nan 8.250 nan 0.000 0.555 292 P HA 0.038 nan 4.420 nan 0.000 0.274 292 P C -0.945 176.317 177.300 -0.063 0.000 1.246 292 P CA -0.717 62.344 63.100 -0.065 0.000 0.795 292 P CB 0.809 32.464 31.700 -0.075 0.000 1.006 293 V N -1.390 118.499 119.914 -0.042 0.000 2.435 293 V HA 0.614 4.748 4.120 0.023 0.000 0.290 293 V C -2.083 174.001 176.094 -0.017 0.000 1.030 293 V CA -2.049 60.227 62.300 -0.039 0.000 0.881 293 V CB 0.824 32.620 31.823 -0.046 0.000 0.983 293 V HN 0.489 nan 8.190 nan 0.000 0.445 294 P HA 0.284 nan 4.420 nan 0.000 0.276 294 P C -1.031 176.327 177.300 0.097 0.000 1.261 294 P CA -0.254 62.898 63.100 0.088 0.000 0.800 294 P CB 0.825 32.515 31.700 -0.016 0.000 1.066 295 H N 1.408 120.573 119.070 0.159 0.000 2.597 295 H HA 0.411 4.981 4.556 0.023 0.000 0.303 295 H C -0.687 174.743 175.328 0.170 0.000 1.057 295 H CA -0.377 55.740 56.048 0.116 0.000 1.261 295 H CB 0.046 29.864 29.762 0.093 0.000 1.397 295 H HN 0.272 nan 8.280 nan 0.000 0.461 296 L N 4.410 125.750 121.223 0.195 0.000 2.334 296 L HA 0.437 4.791 4.340 0.023 0.000 0.276 296 L C 0.619 177.599 176.870 0.182 0.000 1.014 296 L CA -0.958 53.997 54.840 0.193 0.000 0.815 296 L CB 1.852 43.937 42.059 0.043 0.000 1.268 296 L HN 0.302 nan 8.230 nan 0.000 0.428 297 R N 3.906 124.511 120.500 0.176 0.000 2.287 297 R HA 0.506 4.860 4.340 0.023 0.000 0.316 297 R C -0.956 175.407 176.300 0.105 0.000 1.050 297 R CA -0.371 55.809 56.100 0.133 0.000 0.983 297 R CB 0.262 30.635 30.300 0.121 0.000 1.140 297 R HN 0.631 nan 8.270 nan 0.000 0.528 298 L N 0.000 121.270 121.223 0.078 0.000 2.949 298 L HA 0.000 4.354 4.340 0.023 0.000 0.249 298 L CA 0.000 54.895 54.840 0.092 0.000 0.813 298 L CB 0.000 42.079 42.059 0.034 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502