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 3lxt_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLKLIGMLDS PYVRRVAISL KSLGLPFEHH SLSVFSTFEQ FKAINPVVKA DATA SEQUENCE PTLVCEGGEV LMDSSLIIDY LETLAGPQRS LMPTALPQRL RELRLVGLAL DATA SEQUENCE AACEKSVQIV YERNLRPAEK QHGPWLERVG GQLQAAYGEL EQELQKQPLP DATA SEQUENCE RDGSLGQAGI SLAVAWSFSQ MMVADQFNPG QFPAVRGFAE YAEQLPVFLA DATA SEQUENCE TPAT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.653 174.600 0.089 0.000 1.055 2 S CA 0.000 58.240 58.200 0.068 0.000 1.107 2 S CB 0.000 63.227 63.200 0.046 0.000 0.593 3 L N 1.653 122.952 121.223 0.127 0.000 2.485 3 L HA 0.324 4.663 4.340 -0.001 0.000 0.275 3 L C 0.373 177.357 176.870 0.189 0.000 1.207 3 L CA 0.312 55.244 54.840 0.153 0.000 0.855 3 L CB 0.833 43.004 42.059 0.188 0.000 1.114 3 L HN 0.463 nan 8.230 nan 0.000 0.485 4 K N 3.746 124.224 120.400 0.130 0.000 2.507 4 K HA 0.456 4.775 4.320 -0.001 0.000 0.252 4 K C -1.397 175.270 176.600 0.112 0.000 0.943 4 K CA -0.812 55.559 56.287 0.140 0.000 0.808 4 K CB 2.389 34.862 32.500 -0.044 0.000 1.142 4 K HN 0.204 nan 8.250 nan 0.000 0.426 5 L N 4.876 126.243 121.223 0.240 0.000 2.272 5 L HA 0.434 4.774 4.340 -0.001 0.000 0.289 5 L C -1.089 175.914 176.870 0.221 0.000 1.032 5 L CA -0.489 54.450 54.840 0.164 0.000 0.810 5 L CB 0.676 42.798 42.059 0.106 0.000 1.205 5 L HN 0.497 nan 8.230 nan 0.000 0.422 6 I N 5.450 126.071 120.570 0.085 0.000 2.339 6 I HA 0.832 5.001 4.170 -0.001 0.000 0.290 6 I C 0.644 176.874 176.117 0.188 0.000 0.994 6 I CA -0.350 60.956 61.300 0.011 0.000 1.191 6 I CB 0.335 38.130 38.000 -0.341 0.000 1.343 6 I HN 0.760 nan 8.210 nan 0.000 0.458 7 G N 6.575 115.545 108.800 0.283 0.000 2.353 7 G HA2 0.180 4.140 3.960 -0.001 0.000 0.308 7 G HA3 0.180 4.140 3.960 -0.001 0.000 0.308 7 G C -1.221 173.898 174.900 0.364 0.000 1.418 7 G CA -1.024 44.302 45.100 0.378 0.000 0.966 7 G HN 0.202 nan 8.290 nan 0.000 0.638 8 M N 1.117 120.891 119.600 0.290 0.000 2.233 8 M HA 0.344 4.823 4.480 -0.001 0.000 0.355 8 M C 1.455 177.877 176.300 0.204 0.000 1.191 8 M CA -0.587 54.870 55.300 0.261 0.000 1.101 8 M CB 0.989 33.720 32.600 0.218 0.000 1.592 8 M HN 0.494 nan 8.290 nan 0.000 0.461 9 L N 1.799 123.130 121.223 0.180 0.000 2.549 9 L HA -0.170 4.169 4.340 -0.001 0.000 0.229 9 L C 1.556 178.478 176.870 0.088 0.000 1.158 9 L CA 0.494 55.380 54.840 0.077 0.000 0.842 9 L CB -0.577 41.498 42.059 0.026 0.000 0.952 9 L HN 0.701 nan 8.230 nan 0.000 0.452 10 D N -1.544 118.939 120.400 0.138 0.000 2.349 10 D HA -0.079 4.561 4.640 -0.001 0.000 0.224 10 D C 0.975 177.373 176.300 0.163 0.000 1.029 10 D CA 0.126 54.235 54.000 0.181 0.000 0.879 10 D CB 0.084 41.008 40.800 0.208 0.000 0.906 10 D HN 0.087 nan 8.370 nan 0.000 0.528 11 S N 1.301 117.035 115.700 0.056 0.000 2.499 11 S HA 0.288 4.758 4.470 -0.001 0.000 0.279 11 S C -1.471 172.976 174.600 -0.255 0.000 1.219 11 S CA -1.412 56.723 58.200 -0.108 0.000 1.062 11 S CB 1.784 65.008 63.200 0.041 0.000 0.978 11 S HN -0.155 nan 8.310 nan 0.000 0.489 12 P HA -0.121 nan 4.420 nan 0.000 0.218 12 P C 0.626 177.683 177.300 -0.405 0.000 1.149 12 P CA 1.247 64.026 63.100 -0.535 0.000 0.817 12 P CB -0.095 31.116 31.700 -0.814 0.000 0.785 13 Y N 0.156 120.354 120.300 -0.170 0.000 2.181 13 Y HA -0.131 4.418 4.550 -0.000 0.000 0.288 13 Y C 2.724 178.583 175.900 -0.069 0.000 1.146 13 Y CA 0.841 58.882 58.100 -0.098 0.000 1.164 13 Y CB -1.741 36.665 38.460 -0.090 0.000 0.982 13 Y HN -0.249 nan 8.280 nan 0.000 0.515 14 V N 0.035 119.994 119.914 0.076 0.000 2.307 14 V HA -0.269 3.851 4.120 -0.001 0.000 0.245 14 V C 2.480 178.553 176.094 -0.035 0.000 1.045 14 V CA 2.019 64.345 62.300 0.044 0.000 1.024 14 V CB -0.580 31.294 31.823 0.085 0.000 0.651 14 V HN 0.275 nan 8.190 nan 0.000 0.449 15 R N 0.585 121.047 120.500 -0.063 0.000 2.081 15 R HA -0.197 4.143 4.340 -0.001 0.000 0.235 15 R C 2.596 178.819 176.300 -0.129 0.000 1.131 15 R CA 1.841 57.877 56.100 -0.106 0.000 0.960 15 R CB -0.249 29.997 30.300 -0.090 0.000 0.856 15 R HN 0.662 nan 8.270 nan 0.000 0.436 16 R N -0.424 120.021 120.500 -0.092 0.000 2.120 16 R HA -0.053 4.287 4.340 -0.001 0.000 0.234 16 R C 1.779 178.034 176.300 -0.075 0.000 1.123 16 R CA 1.518 57.577 56.100 -0.068 0.000 0.975 16 R CB -0.495 29.791 30.300 -0.022 0.000 0.866 16 R HN 0.079 nan 8.270 nan 0.000 0.446 17 V N 1.623 121.490 119.914 -0.078 0.000 2.379 17 V HA -0.124 3.996 4.120 -0.001 0.000 0.245 17 V C 2.753 178.719 176.094 -0.213 0.000 1.044 17 V CA 1.716 63.949 62.300 -0.112 0.000 1.036 17 V CB -0.494 31.275 31.823 -0.090 0.000 0.664 17 V HN 0.548 nan 8.190 nan 0.000 0.453 18 A N 0.258 122.940 122.820 -0.230 0.000 1.858 18 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 18 A C 2.168 179.651 177.584 -0.167 0.000 1.190 18 A CA 2.012 53.884 52.037 -0.275 0.000 0.617 18 A CB -0.569 18.329 19.000 -0.171 0.000 0.827 18 A HN 0.491 nan 8.150 nan 0.000 0.443 19 I N -0.261 120.203 120.570 -0.176 0.000 2.394 19 I HA -0.193 3.977 4.170 -0.001 0.000 0.251 19 I C 2.561 178.625 176.117 -0.088 0.000 1.136 19 I CA 1.260 62.454 61.300 -0.177 0.000 1.425 19 I CB -0.214 37.563 38.000 -0.372 0.000 1.079 19 I HN 0.225 nan 8.210 nan 0.000 0.425 20 S N 0.861 116.510 115.700 -0.086 0.000 2.368 20 S HA -0.079 4.390 4.470 -0.001 0.000 0.224 20 S C 2.001 176.570 174.600 -0.053 0.000 1.029 20 S CA 1.060 59.232 58.200 -0.047 0.000 0.988 20 S CB -0.259 62.914 63.200 -0.044 0.000 0.838 20 S HN 0.305 nan 8.310 nan 0.000 0.462 21 L N 1.247 122.400 121.223 -0.116 0.000 2.012 21 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 21 L C 2.441 179.338 176.870 0.046 0.000 1.073 21 L CA 1.448 56.222 54.840 -0.109 0.000 0.748 21 L CB -0.382 41.423 42.059 -0.423 0.000 0.891 21 L HN 0.239 nan 8.230 nan 0.000 0.431 22 K N -0.835 119.623 120.400 0.097 0.000 2.097 22 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 22 K C 2.195 178.834 176.600 0.066 0.000 1.050 22 K CA 1.509 57.872 56.287 0.126 0.000 0.938 22 K CB -0.136 32.435 32.500 0.119 0.000 0.718 22 K HN 0.159 nan 8.250 nan 0.000 0.442 23 S N 1.349 117.074 115.700 0.042 0.000 2.402 23 S HA -0.025 4.445 4.470 -0.001 0.000 0.229 23 S C 1.782 176.403 174.600 0.035 0.000 1.021 23 S CA 0.849 59.075 58.200 0.044 0.000 0.974 23 S CB -0.081 63.150 63.200 0.051 0.000 0.800 23 S HN 0.197 nan 8.310 nan 0.000 0.484 24 L N 0.532 121.769 121.223 0.024 0.000 2.395 24 L HA 0.133 4.473 4.340 -0.001 0.000 0.218 24 L C 1.552 178.433 176.870 0.019 0.000 1.130 24 L CA 0.495 55.342 54.840 0.012 0.000 0.826 24 L CB -0.463 41.590 42.059 -0.010 0.000 0.941 24 L HN 0.507 nan 8.230 nan 0.000 0.451 25 G N 0.826 109.649 108.800 0.038 0.000 2.171 25 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.238 25 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.238 25 G C -0.194 174.736 174.900 0.049 0.000 1.039 25 G CA -0.333 44.792 45.100 0.042 0.000 0.759 25 G HN 0.199 nan 8.290 nan 0.000 0.501 26 L N 1.688 122.958 121.223 0.077 0.000 2.298 26 L HA 0.464 4.803 4.340 -0.001 0.000 0.284 26 L C -1.579 175.413 176.870 0.202 0.000 1.013 26 L CA -2.227 52.671 54.840 0.096 0.000 0.824 26 L CB 1.941 44.033 42.059 0.056 0.000 1.221 26 L HN 0.001 nan 8.230 nan 0.000 0.418 27 P HA 0.281 nan 4.420 nan 0.000 0.271 27 P C -1.094 176.360 177.300 0.256 0.000 1.218 27 P CA 0.005 63.187 63.100 0.137 0.000 0.780 27 P CB 0.886 32.616 31.700 0.049 0.000 0.901 28 F N -1.930 118.041 119.950 0.035 0.000 2.773 28 F HA 0.570 5.097 4.527 -0.000 0.000 0.314 28 F C -1.280 174.567 175.800 0.078 0.000 1.160 28 F CA -1.239 56.795 58.000 0.056 0.000 0.920 28 F CB 1.278 40.314 39.000 0.059 0.000 1.323 28 F HN 0.153 nan 8.300 nan 0.000 0.457 29 E N 0.595 120.935 120.200 0.234 0.000 2.179 29 E HA 0.266 4.616 4.350 -0.001 0.000 0.275 29 E C -1.709 175.156 176.600 0.442 0.000 0.945 29 E CA -0.943 55.562 56.400 0.175 0.000 0.792 29 E CB 1.385 31.242 29.700 0.262 0.000 1.125 29 E HN 0.643 nan 8.360 nan 0.000 0.397 30 H N 2.212 121.382 119.070 0.167 0.000 2.504 30 H HA 0.295 4.850 4.556 -0.001 0.000 0.322 30 H C -1.394 173.995 175.328 0.101 0.000 1.055 30 H CA -0.670 55.540 56.048 0.270 0.000 1.231 30 H CB 0.340 30.251 29.762 0.248 0.000 1.417 30 H HN 0.419 nan 8.280 nan 0.000 0.472 31 H N 2.602 121.525 119.070 -0.244 0.000 2.673 31 H HA 0.223 4.779 4.556 -0.000 0.000 0.293 31 H C -0.197 174.899 175.328 -0.387 0.000 1.065 31 H CA -0.498 55.366 56.048 -0.307 0.000 1.236 31 H CB 0.813 30.481 29.762 -0.157 0.000 1.389 31 H HN 0.630 nan 8.280 nan 0.000 0.481 32 S N 4.755 120.189 115.700 -0.444 0.000 3.065 32 S HA 0.259 4.729 4.470 -0.001 0.000 0.311 32 S C -0.083 174.528 174.600 0.019 0.000 1.204 32 S CA -0.633 57.466 58.200 -0.169 0.000 1.040 32 S CB -0.541 62.596 63.200 -0.106 0.000 1.436 32 S HN 0.430 nan 8.310 nan 0.000 0.532 33 L N 2.535 123.827 121.223 0.114 0.000 2.362 33 L HA 0.540 4.880 4.340 -0.001 0.000 0.275 33 L C 0.303 177.372 176.870 0.331 0.000 0.998 33 L CA -0.619 54.334 54.840 0.188 0.000 0.820 33 L CB 2.175 44.309 42.059 0.124 0.000 1.270 33 L HN 0.632 nan 8.230 nan 0.000 0.415 34 S N 1.151 117.008 115.700 0.261 0.000 2.554 34 S HA 0.258 4.728 4.470 -0.001 0.000 0.278 34 S C 0.855 175.517 174.600 0.103 0.000 1.242 34 S CA -0.782 57.539 58.200 0.202 0.000 1.051 34 S CB 1.618 64.945 63.200 0.211 0.000 0.986 34 S HN 0.455 nan 8.310 nan 0.000 0.502 35 V N 2.999 122.784 119.914 -0.216 0.000 3.573 35 V HA 0.255 4.374 4.120 -0.001 0.000 0.270 35 V C 0.833 176.695 176.094 -0.387 0.000 1.221 35 V CA 0.831 62.810 62.300 -0.534 0.000 1.163 35 V CB -1.396 29.894 31.823 -0.888 0.000 0.847 35 V HN 0.784 nan 8.190 nan 0.000 0.468 36 F N 1.410 121.411 119.950 0.085 0.000 2.537 36 F HA 0.201 4.728 4.527 -0.000 0.000 0.275 36 F C 2.644 178.501 175.800 0.094 0.000 0.947 36 F CA 0.994 59.039 58.000 0.074 0.000 1.238 36 F CB -0.636 38.374 39.000 0.017 0.000 1.071 36 F HN 0.182 nan 8.300 nan 0.000 0.749 37 S N -1.078 114.796 115.700 0.290 0.000 2.470 37 S HA -0.012 4.458 4.470 -0.001 0.000 0.225 37 S C 1.066 175.774 174.600 0.179 0.000 1.006 37 S CA 0.948 59.266 58.200 0.196 0.000 0.934 37 S CB -0.959 62.337 63.200 0.159 0.000 0.778 37 S HN 0.316 nan 8.310 nan 0.000 0.517 38 T N -1.743 112.931 114.554 0.201 0.000 3.624 38 T HA 0.412 4.761 4.350 -0.001 0.000 0.244 38 T C 0.289 175.123 174.700 0.222 0.000 1.063 38 T CA -0.717 61.495 62.100 0.187 0.000 1.252 38 T CB -0.647 68.315 68.868 0.158 0.000 1.021 38 T HN 0.110 nan 8.240 nan 0.000 0.590 39 F N 2.820 122.821 119.950 0.084 0.000 2.065 39 F HA -0.104 4.423 4.527 -0.001 0.000 0.298 39 F C 2.053 177.908 175.800 0.092 0.000 1.112 39 F CA 1.748 59.783 58.000 0.058 0.000 1.212 39 F CB 0.088 39.105 39.000 0.028 0.000 0.975 39 F HN 0.261 nan 8.300 nan 0.000 0.476 40 E N 0.248 120.543 120.200 0.158 0.000 2.072 40 E HA -0.223 4.127 4.350 -0.001 0.000 0.191 40 E C 2.210 178.802 176.600 -0.013 0.000 0.985 40 E CA 1.458 57.883 56.400 0.041 0.000 0.801 40 E CB -0.672 29.096 29.700 0.114 0.000 0.750 40 E HN 0.632 nan 8.360 nan 0.000 0.452 41 Q N -0.363 119.456 119.800 0.031 0.000 2.096 41 Q HA -0.143 4.197 4.340 -0.001 0.000 0.204 41 Q C 2.106 178.080 176.000 -0.042 0.000 0.982 41 Q CA 1.188 56.991 55.803 -0.000 0.000 0.850 41 Q CB -0.271 28.481 28.738 0.023 0.000 0.901 41 Q HN 0.212 nan 8.270 nan 0.000 0.422 42 F N 1.678 121.549 119.950 -0.131 0.000 2.075 42 F HA -0.217 4.310 4.527 -0.001 0.000 0.297 42 F C 2.514 178.176 175.800 -0.230 0.000 1.113 42 F CA 1.472 59.370 58.000 -0.168 0.000 1.218 42 F CB 0.014 38.899 39.000 -0.191 0.000 0.984 42 F HN -0.105 nan 8.300 nan 0.000 0.472 43 K N 0.596 120.943 120.400 -0.088 0.000 2.113 43 K HA -0.239 4.081 4.320 -0.001 0.000 0.208 43 K C 1.986 178.522 176.600 -0.106 0.000 1.047 43 K CA 1.329 57.505 56.287 -0.184 0.000 0.928 43 K CB -0.419 31.855 32.500 -0.377 0.000 0.716 43 K HN 0.335 nan 8.250 nan 0.000 0.446 44 A N 0.764 123.525 122.820 -0.099 0.000 2.125 44 A HA -0.070 4.250 4.320 -0.001 0.000 0.219 44 A C 1.894 179.416 177.584 -0.105 0.000 1.156 44 A CA 1.113 53.100 52.037 -0.083 0.000 0.671 44 A CB -0.271 18.689 19.000 -0.068 0.000 0.794 44 A HN 0.368 nan 8.150 nan 0.000 0.459 45 I N -1.795 118.686 120.570 -0.148 0.000 2.810 45 I HA 0.071 4.240 4.170 -0.001 0.000 0.262 45 I C 0.440 176.477 176.117 -0.133 0.000 1.131 45 I CA 0.316 61.505 61.300 -0.186 0.000 1.453 45 I CB 0.195 37.998 38.000 -0.329 0.000 1.161 45 I HN 0.307 nan 8.210 nan 0.000 0.444 46 N N 1.246 119.897 118.700 -0.082 0.000 2.558 46 N HA 0.192 4.932 4.740 -0.001 0.000 0.285 46 N C -2.212 173.304 175.510 0.010 0.000 1.112 46 N CA -2.066 50.979 53.050 -0.009 0.000 0.857 46 N CB 1.667 40.190 38.487 0.060 0.000 1.376 46 N HN -0.201 nan 8.380 nan 0.000 0.526 47 P HA -0.105 nan 4.420 nan 0.000 0.223 47 P C 0.923 178.195 177.300 -0.047 0.000 1.144 47 P CA 0.670 63.739 63.100 -0.052 0.000 0.783 47 P CB 0.560 32.239 31.700 -0.035 0.000 0.771 48 V N -0.371 119.528 119.914 -0.025 0.000 3.041 48 V HA -0.101 4.019 4.120 -0.001 0.000 0.260 48 V C 1.239 177.297 176.094 -0.060 0.000 1.105 48 V CA 0.528 62.813 62.300 -0.025 0.000 1.125 48 V CB -1.052 30.759 31.823 -0.019 0.000 0.730 48 V HN -0.108 nan 8.190 nan 0.000 0.479 49 V N 0.631 120.498 119.914 -0.079 0.000 6.029 49 V HA -0.235 3.885 4.120 -0.001 0.000 0.242 49 V C -0.024 175.853 176.094 -0.363 0.000 0.637 49 V CA 1.332 63.479 62.300 -0.255 0.000 0.603 49 V CB -1.794 29.799 31.823 -0.384 0.000 0.423 49 V HN 0.745 nan 8.190 nan 0.000 0.520 50 K N 1.778 122.037 120.400 -0.235 0.000 2.426 50 K HA 0.800 5.119 4.320 -0.001 0.000 0.254 50 K C -0.164 176.376 176.600 -0.100 0.000 0.936 50 K CA 0.083 56.253 56.287 -0.195 0.000 0.801 50 K CB 2.071 34.522 32.500 -0.083 0.000 1.139 50 K HN 0.779 nan 8.250 nan 0.000 0.424 51 A N 4.805 127.539 122.820 -0.143 0.000 2.330 51 A HA 0.643 4.962 4.320 -0.001 0.000 0.327 51 A C -2.537 175.083 177.584 0.059 0.000 1.155 51 A CA -1.633 50.447 52.037 0.072 0.000 0.803 51 A CB 0.686 19.711 19.000 0.043 0.000 1.208 51 A HN 0.598 nan 8.150 nan 0.000 0.477 52 P HA 0.377 nan 4.420 nan 0.000 0.277 52 P C -0.539 176.837 177.300 0.127 0.000 1.240 52 P CA 0.036 63.221 63.100 0.142 0.000 0.798 52 P CB 1.266 33.020 31.700 0.091 0.000 0.979 53 T N 2.300 116.943 114.554 0.149 0.000 2.841 53 T HA 0.459 4.809 4.350 -0.001 0.000 0.283 53 T C -0.594 174.108 174.700 0.002 0.000 1.000 53 T CA -0.344 61.799 62.100 0.071 0.000 0.977 53 T CB 0.793 69.706 68.868 0.074 0.000 0.979 53 T HN 0.259 nan 8.240 nan 0.000 0.446 54 L N 4.699 125.907 121.223 -0.024 0.000 2.313 54 L HA 0.715 5.055 4.340 -0.001 0.000 0.283 54 L C -1.077 175.755 176.870 -0.064 0.000 1.013 54 L CA -0.514 54.306 54.840 -0.033 0.000 0.816 54 L CB 1.370 43.419 42.059 -0.017 0.000 1.236 54 L HN 0.415 nan 8.230 nan 0.000 0.419 55 V N 4.763 124.641 119.914 -0.060 0.000 2.347 55 V HA 0.338 4.458 4.120 -0.001 0.000 0.280 55 V C 0.197 176.270 176.094 -0.035 0.000 1.021 55 V CA -0.667 61.587 62.300 -0.077 0.000 0.847 55 V CB 0.878 32.637 31.823 -0.108 0.000 0.990 55 V HN 0.904 nan 8.190 nan 0.000 0.444 56 C N 3.302 122.571 119.300 -0.051 0.000 2.553 56 C HA 0.157 4.617 4.460 -0.001 0.000 0.345 56 C C 2.200 177.202 174.990 0.019 0.000 1.369 56 C CA -0.431 58.589 59.018 0.004 0.000 2.447 56 C CB 0.197 27.896 27.740 -0.068 0.000 2.358 56 C HN 0.993 nan 8.230 nan 0.000 0.676 57 E N 0.910 121.145 120.200 0.058 0.000 2.070 57 E HA -0.172 4.177 4.350 -0.001 0.000 0.197 57 E C 2.044 178.654 176.600 0.016 0.000 1.004 57 E CA 1.623 58.048 56.400 0.042 0.000 0.805 57 E CB -0.284 29.450 29.700 0.057 0.000 0.744 57 E HN 0.953 nan 8.360 nan 0.000 0.451 58 G N -0.684 108.122 108.800 0.011 0.000 2.848 58 G HA2 0.112 4.072 3.960 -0.001 0.000 0.208 58 G HA3 0.112 4.072 3.960 -0.001 0.000 0.208 58 G C 1.034 175.920 174.900 -0.023 0.000 1.152 58 G CA 0.373 45.470 45.100 -0.005 0.000 0.789 58 G HN 0.457 nan 8.290 nan 0.000 0.531 59 G N -0.425 108.355 108.800 -0.033 0.000 2.176 59 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.232 59 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.232 59 G C 0.057 174.916 174.900 -0.068 0.000 0.986 59 G CA 0.057 45.127 45.100 -0.050 0.000 0.643 59 G HN 0.515 nan 8.290 nan 0.000 0.522 60 E N 0.331 120.483 120.200 -0.079 0.000 2.366 60 E HA 0.445 4.795 4.350 -0.001 0.000 0.266 60 E C 0.454 176.981 176.600 -0.122 0.000 1.015 60 E CA -0.051 56.286 56.400 -0.104 0.000 0.906 60 E CB 1.447 31.066 29.700 -0.135 0.000 0.979 60 E HN 0.246 nan 8.360 nan 0.000 0.443 61 V N 5.256 125.105 119.914 -0.107 0.000 2.407 61 V HA 0.304 4.423 4.120 -0.001 0.000 0.278 61 V C 0.035 176.066 176.094 -0.105 0.000 1.037 61 V CA -0.564 61.675 62.300 -0.101 0.000 0.900 61 V CB 0.435 32.209 31.823 -0.082 0.000 0.983 61 V HN 0.509 nan 8.190 nan 0.000 0.459 62 L N 6.195 127.353 121.223 -0.108 0.000 2.354 62 L HA 0.749 5.089 4.340 -0.001 0.000 0.269 62 L C -0.129 176.710 176.870 -0.052 0.000 1.005 62 L CA -0.542 54.238 54.840 -0.100 0.000 0.819 62 L CB 2.005 43.975 42.059 -0.148 0.000 1.311 62 L HN 0.695 nan 8.230 nan 0.000 0.423 63 M N 0.295 119.870 119.600 -0.041 0.000 2.719 63 M HA 0.614 5.094 4.480 -0.001 0.000 0.291 63 M C -1.366 174.914 176.300 -0.034 0.000 1.264 63 M CA -0.652 54.633 55.300 -0.024 0.000 0.811 63 M CB 2.369 34.957 32.600 -0.019 0.000 1.756 63 M HN 0.609 nan 8.290 nan 0.000 0.464 64 D N 1.476 121.848 120.400 -0.047 0.000 4.874 64 D HA -0.128 4.511 4.640 -0.001 0.000 0.228 64 D C 0.532 176.814 176.300 -0.029 0.000 1.423 64 D CA 0.907 54.868 54.000 -0.065 0.000 1.130 64 D CB 0.291 41.057 40.800 -0.057 0.000 0.564 64 D HN 0.990 nan 8.370 nan 0.000 0.272 65 S N 2.162 117.851 115.700 -0.017 0.000 2.374 65 S HA -0.220 4.249 4.470 -0.001 0.000 0.227 65 S C 1.939 176.559 174.600 0.033 0.000 1.037 65 S CA 1.883 60.105 58.200 0.037 0.000 1.024 65 S CB -0.128 63.146 63.200 0.123 0.000 0.861 65 S HN 0.423 nan 8.310 nan 0.000 0.456 66 S N 1.973 117.689 115.700 0.027 0.000 2.368 66 S HA 0.167 4.637 4.470 -0.001 0.000 0.224 66 S C 1.833 176.447 174.600 0.023 0.000 1.029 66 S CA 1.315 59.531 58.200 0.027 0.000 0.988 66 S CB -0.530 62.683 63.200 0.021 0.000 0.838 66 S HN 0.490 nan 8.310 nan 0.000 0.462 67 L N 0.792 122.023 121.223 0.014 0.000 2.093 67 L HA -0.038 4.302 4.340 -0.001 0.000 0.208 67 L C 2.153 179.052 176.870 0.049 0.000 1.085 67 L CA 0.980 55.833 54.840 0.022 0.000 0.755 67 L CB -0.611 41.449 42.059 0.000 0.000 0.904 67 L HN 0.295 nan 8.230 nan 0.000 0.435 68 I N 0.127 120.721 120.570 0.040 0.000 2.179 68 I HA -0.315 3.855 4.170 -0.001 0.000 0.242 68 I C 2.445 178.620 176.117 0.097 0.000 1.088 68 I CA 1.562 62.904 61.300 0.070 0.000 1.357 68 I CB -0.146 37.873 38.000 0.031 0.000 1.051 68 I HN 0.165 nan 8.210 nan 0.000 0.409 69 I N 0.294 120.893 120.570 0.049 0.000 2.315 69 I HA -0.304 3.865 4.170 -0.001 0.000 0.248 69 I C 2.373 178.509 176.117 0.032 0.000 1.117 69 I CA 1.265 62.581 61.300 0.027 0.000 1.404 69 I CB -0.518 37.491 38.000 0.015 0.000 1.071 69 I HN 0.359 nan 8.210 nan 0.000 0.419 70 D N 0.646 121.077 120.400 0.051 0.000 2.123 70 D HA -0.288 4.352 4.640 -0.001 0.000 0.196 70 D C 2.130 178.473 176.300 0.071 0.000 0.992 70 D CA 1.604 55.634 54.000 0.049 0.000 0.833 70 D CB -0.089 40.743 40.800 0.054 0.000 0.954 70 D HN 0.363 nan 8.370 nan 0.000 0.455 71 Y N 1.525 121.816 120.300 -0.015 0.000 2.145 71 Y HA -0.149 4.401 4.550 -0.000 0.000 0.286 71 Y C 2.349 178.240 175.900 -0.014 0.000 1.145 71 Y CA 1.444 59.535 58.100 -0.015 0.000 1.148 71 Y CB -0.651 37.798 38.460 -0.018 0.000 0.981 71 Y HN -0.044 nan 8.280 nan 0.000 0.507 72 L N -0.003 121.132 121.223 -0.147 0.000 2.131 72 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 72 L C 2.489 179.248 176.870 -0.183 0.000 1.092 72 L CA 1.440 56.140 54.840 -0.233 0.000 0.759 72 L CB -0.605 41.401 42.059 -0.089 0.000 0.903 72 L HN 0.247 nan 8.230 nan 0.000 0.435 73 E N -0.106 120.031 120.200 -0.105 0.000 2.077 73 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 73 E C 2.189 178.733 176.600 -0.094 0.000 0.989 73 E CA 1.789 58.146 56.400 -0.072 0.000 0.800 73 E CB -0.190 29.491 29.700 -0.033 0.000 0.746 73 E HN 0.478 nan 8.360 nan 0.000 0.452 74 T N 1.764 116.245 114.554 -0.120 0.000 2.821 74 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 74 T C 1.898 176.498 174.700 -0.166 0.000 1.046 74 T CA 0.644 62.675 62.100 -0.114 0.000 1.139 74 T CB -0.195 68.625 68.868 -0.080 0.000 0.871 74 T HN 0.005 nan 8.240 nan 0.000 0.454 75 L N 1.039 122.081 121.223 -0.301 0.000 2.093 75 L HA 0.171 4.510 4.340 -0.001 0.000 0.208 75 L C 2.514 179.294 176.870 -0.151 0.000 1.085 75 L CA 1.430 56.099 54.840 -0.285 0.000 0.755 75 L CB -0.749 41.029 42.059 -0.468 0.000 0.904 75 L HN 0.227 nan 8.230 nan 0.000 0.435 76 A N -1.215 121.529 122.820 -0.127 0.000 2.016 76 A HA 0.459 4.778 4.320 -0.001 0.000 0.217 76 A C 1.257 178.812 177.584 -0.048 0.000 1.162 76 A CA 0.767 52.761 52.037 -0.070 0.000 0.662 76 A CB -0.835 18.132 19.000 -0.056 0.000 0.812 76 A HN 0.656 nan 8.150 nan 0.000 0.450 77 G N -1.886 106.884 108.800 -0.051 0.000 2.690 77 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.686 77 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.686 77 G C -1.495 173.391 174.900 -0.022 0.000 1.277 77 G CA -0.354 44.727 45.100 -0.033 0.000 0.799 77 G HN 0.046 nan 8.290 nan 0.000 0.613 78 P HA -0.154 nan 4.420 nan 0.000 0.216 78 P C 1.836 179.133 177.300 -0.005 0.000 1.157 78 P CA 1.900 64.994 63.100 -0.009 0.000 0.880 78 P CB 0.134 31.830 31.700 -0.006 0.000 0.791 79 Q N -0.600 119.197 119.800 -0.004 0.000 2.170 79 Q HA -0.135 4.204 4.340 -0.001 0.000 0.203 79 Q C 1.892 177.893 176.000 0.002 0.000 0.976 79 Q CA 1.515 57.318 55.803 0.000 0.000 0.858 79 Q CB -0.354 28.384 28.738 0.000 0.000 0.907 79 Q HN 0.048 nan 8.270 nan 0.000 0.433 80 R N -0.178 120.321 120.500 -0.002 0.000 2.297 80 R HA 0.177 4.517 4.340 -0.001 0.000 0.197 80 R C 0.511 176.812 176.300 0.002 0.000 0.943 80 R CA 0.195 56.296 56.100 0.001 0.000 1.038 80 R CB -0.429 29.869 30.300 -0.004 0.000 0.957 80 R HN 0.107 nan 8.270 nan 0.000 0.484 81 S N 0.825 116.524 115.700 -0.001 0.000 2.561 81 S HA -0.044 4.426 4.470 -0.001 0.000 0.294 81 S C 1.227 175.833 174.600 0.011 0.000 1.294 81 S CA 0.019 58.220 58.200 0.001 0.000 1.055 81 S CB 0.387 63.587 63.200 -0.001 0.000 0.819 81 S HN 0.242 nan 8.310 nan 0.000 0.503 82 L N 3.796 125.027 121.223 0.013 0.000 2.667 82 L HA 0.272 4.611 4.340 -0.001 0.000 0.232 82 L C 0.155 177.038 176.870 0.022 0.000 1.138 82 L CA -0.106 54.748 54.840 0.025 0.000 0.921 82 L CB -0.091 41.986 42.059 0.030 0.000 1.180 82 L HN 0.472 nan 8.230 nan 0.000 0.487 83 M N 0.178 119.786 119.600 0.013 0.000 2.465 83 M HA 0.493 4.973 4.480 -0.001 0.000 0.316 83 M C -2.560 173.744 176.300 0.006 0.000 1.121 83 M CA -1.933 53.372 55.300 0.009 0.000 0.934 83 M CB 1.552 34.156 32.600 0.007 0.000 1.692 83 M HN -0.317 nan 8.290 nan 0.000 0.444 84 P HA 0.317 nan 4.420 nan 0.000 0.277 84 P C 0.438 177.738 177.300 0.001 0.000 1.240 84 P CA -0.129 62.972 63.100 0.001 0.000 0.798 84 P CB 0.586 32.285 31.700 -0.002 0.000 0.979 85 T N -1.633 112.921 114.554 0.000 0.000 3.040 85 T HA 0.222 4.572 4.350 -0.001 0.000 0.252 85 T C 0.946 175.646 174.700 -0.001 0.000 1.064 85 T CA -0.042 62.058 62.100 0.000 0.000 1.110 85 T CB -0.271 68.597 68.868 0.000 0.000 0.921 85 T HN 0.460 nan 8.240 nan 0.000 0.480 86 A N 2.332 125.151 122.820 -0.001 0.000 2.524 86 A HA 0.449 4.769 4.320 -0.001 0.000 0.250 86 A C 1.474 179.056 177.584 -0.003 0.000 1.078 86 A CA -0.454 51.581 52.037 -0.002 0.000 0.761 86 A CB -0.191 18.808 19.000 -0.003 0.000 1.012 86 A HN 0.350 nan 8.150 nan 0.000 0.500 87 L N 4.963 126.185 121.223 -0.003 0.000 1.978 87 L HA -0.135 4.205 4.340 -0.001 0.000 0.218 87 L C -0.281 176.586 176.870 -0.004 0.000 1.075 87 L CA 3.238 58.076 54.840 -0.003 0.000 0.767 87 L CB -1.142 40.916 42.059 -0.002 0.000 0.890 87 L HN 0.632 nan 8.230 nan 0.000 0.434 88 P HA -0.199 nan 4.420 nan 0.000 0.215 88 P C 1.335 178.629 177.300 -0.009 0.000 1.153 88 P CA 1.567 64.662 63.100 -0.007 0.000 0.853 88 P CB -0.048 31.648 31.700 -0.007 0.000 0.788 89 Q N -0.394 119.401 119.800 -0.009 0.000 2.119 89 Q HA -0.063 4.277 4.340 -0.001 0.000 0.201 89 Q C 2.490 178.483 176.000 -0.011 0.000 0.972 89 Q CA 1.281 57.077 55.803 -0.012 0.000 0.847 89 Q CB -0.798 27.934 28.738 -0.010 0.000 0.903 89 Q HN 0.223 nan 8.270 nan 0.000 0.433 90 R N -0.098 120.398 120.500 -0.007 0.000 2.115 90 R HA -0.102 4.238 4.340 -0.001 0.000 0.230 90 R C 1.883 178.179 176.300 -0.006 0.000 1.111 90 R CA 0.705 56.802 56.100 -0.005 0.000 0.976 90 R CB -0.198 30.100 30.300 -0.003 0.000 0.870 90 R HN 0.269 nan 8.270 nan 0.000 0.445 91 L N 1.418 122.637 121.223 -0.007 0.000 1.994 91 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 91 L C 2.459 179.322 176.870 -0.011 0.000 1.071 91 L CA 1.895 56.731 54.840 -0.007 0.000 0.745 91 L CB -0.678 41.377 42.059 -0.007 0.000 0.892 91 L HN 0.106 nan 8.230 nan 0.000 0.431 92 R N -0.662 119.830 120.500 -0.014 0.000 2.091 92 R HA -0.250 4.089 4.340 -0.001 0.000 0.238 92 R C 2.261 178.547 176.300 -0.023 0.000 1.136 92 R CA 1.853 57.941 56.100 -0.021 0.000 0.959 92 R CB -0.276 30.009 30.300 -0.025 0.000 0.856 92 R HN 0.492 nan 8.270 nan 0.000 0.437 93 E N 0.515 120.703 120.200 -0.020 0.000 2.077 93 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 93 E C 1.995 178.588 176.600 -0.012 0.000 0.989 93 E CA 1.341 57.730 56.400 -0.019 0.000 0.800 93 E CB -0.162 29.530 29.700 -0.012 0.000 0.746 93 E HN 0.410 nan 8.360 nan 0.000 0.452 94 L N -0.007 121.211 121.223 -0.008 0.000 2.141 94 L HA -0.110 4.230 4.340 -0.001 0.000 0.209 94 L C 2.726 179.592 176.870 -0.006 0.000 1.094 94 L CA 1.290 56.128 54.840 -0.003 0.000 0.763 94 L CB -0.340 41.719 42.059 -0.001 0.000 0.908 94 L HN 0.132 nan 8.230 nan 0.000 0.437 95 R N 0.629 121.123 120.500 -0.011 0.000 2.066 95 R HA -0.130 4.210 4.340 -0.001 0.000 0.232 95 R C 2.307 178.596 176.300 -0.019 0.000 1.131 95 R CA 1.205 57.297 56.100 -0.014 0.000 0.955 95 R CB -0.173 30.118 30.300 -0.016 0.000 0.851 95 R HN 0.264 nan 8.270 nan 0.000 0.432 96 L N 0.328 121.537 121.223 -0.024 0.000 2.017 96 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 96 L C 2.476 179.336 176.870 -0.017 0.000 1.073 96 L CA 1.111 55.933 54.840 -0.029 0.000 0.745 96 L CB -0.494 41.538 42.059 -0.046 0.000 0.894 96 L HN 0.092 nan 8.230 nan 0.000 0.432 97 V N 0.355 120.266 119.914 -0.006 0.000 2.343 97 V HA -0.214 3.906 4.120 -0.001 0.000 0.247 97 V C 2.655 178.753 176.094 0.006 0.000 1.051 97 V CA 2.014 64.320 62.300 0.009 0.000 1.036 97 V CB -1.322 30.511 31.823 0.017 0.000 0.654 97 V HN 0.581 nan 8.190 nan 0.000 0.451 98 G N -0.226 108.573 108.800 -0.001 0.000 2.440 98 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.218 98 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.218 98 G C 1.593 176.481 174.900 -0.021 0.000 1.154 98 G CA 0.981 46.079 45.100 -0.003 0.000 0.767 98 G HN 0.469 nan 8.290 nan 0.000 0.552 99 L N 0.578 121.779 121.223 -0.037 0.000 2.056 99 L HA -0.021 4.318 4.340 -0.001 0.000 0.207 99 L C 3.408 180.212 176.870 -0.110 0.000 1.078 99 L CA 0.961 55.756 54.840 -0.074 0.000 0.749 99 L CB -0.388 41.628 42.059 -0.072 0.000 0.901 99 L HN 0.305 nan 8.230 nan 0.000 0.433 100 A N 0.143 122.926 122.820 -0.062 0.000 1.902 100 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 100 A C 2.241 179.798 177.584 -0.046 0.000 1.181 100 A CA 1.370 53.380 52.037 -0.045 0.000 0.623 100 A CB -0.689 18.327 19.000 0.028 0.000 0.818 100 A HN 0.353 nan 8.150 nan 0.000 0.443 101 L N -0.862 120.356 121.223 -0.008 0.000 2.141 101 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 101 L C 3.064 179.953 176.870 0.032 0.000 1.094 101 L CA 0.889 55.754 54.840 0.041 0.000 0.763 101 L CB -0.536 41.579 42.059 0.093 0.000 0.908 101 L HN 0.460 nan 8.230 nan 0.000 0.437 102 A N 0.164 122.971 122.820 -0.022 0.000 1.902 102 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 102 A C 2.553 180.088 177.584 -0.081 0.000 1.181 102 A CA 1.649 53.662 52.037 -0.041 0.000 0.623 102 A CB -0.620 18.339 19.000 -0.067 0.000 0.818 102 A HN 0.387 nan 8.150 nan 0.000 0.443 103 A N -0.944 121.769 122.820 -0.179 0.000 1.902 103 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 103 A C 2.314 179.874 177.584 -0.041 0.000 1.181 103 A CA 1.718 53.591 52.037 -0.272 0.000 0.623 103 A CB -1.261 17.325 19.000 -0.691 0.000 0.818 103 A HN 0.601 nan 8.150 nan 0.000 0.443 104 C N -0.992 118.298 119.300 -0.017 0.000 2.432 104 C HA -0.079 4.381 4.460 -0.001 0.000 0.277 104 C C 2.673 177.716 174.990 0.088 0.000 1.249 104 C CA 1.151 60.164 59.018 -0.008 0.000 1.725 104 C CB -1.142 26.404 27.740 -0.323 0.000 2.028 104 C HN 0.797 nan 8.230 nan 0.000 0.477 105 E N 0.968 121.244 120.200 0.127 0.000 2.049 105 E HA -0.255 4.095 4.350 -0.001 0.000 0.198 105 E C 1.943 178.583 176.600 0.066 0.000 1.007 105 E CA 1.341 57.821 56.400 0.134 0.000 0.809 105 E CB 0.002 29.759 29.700 0.095 0.000 0.749 105 E HN 0.435 nan 8.360 nan 0.000 0.450 106 K N 0.349 120.763 120.400 0.023 0.000 2.148 106 K HA -0.027 4.292 4.320 -0.001 0.000 0.204 106 K C 2.324 178.937 176.600 0.020 0.000 1.050 106 K CA 0.950 57.222 56.287 -0.025 0.000 0.942 106 K CB -0.399 32.060 32.500 -0.068 0.000 0.724 106 K HN 0.043 nan 8.250 nan 0.000 0.446 107 S N 0.976 116.742 115.700 0.110 0.000 2.355 107 S HA -0.081 4.389 4.470 -0.001 0.000 0.222 107 S C 2.178 176.909 174.600 0.218 0.000 1.031 107 S CA 1.084 59.387 58.200 0.171 0.000 0.993 107 S CB -0.205 63.183 63.200 0.313 0.000 0.859 107 S HN 0.004 nan 8.310 nan 0.000 0.453 108 V N 1.955 122.029 119.914 0.266 0.000 2.407 108 V HA -0.201 3.919 4.120 -0.001 0.000 0.248 108 V C 2.413 178.503 176.094 -0.008 0.000 1.055 108 V CA 1.560 63.955 62.300 0.158 0.000 1.049 108 V CB -0.717 31.115 31.823 0.014 0.000 0.662 108 V HN 0.490 nan 8.190 nan 0.000 0.455 109 Q N -0.546 119.264 119.800 0.018 0.000 2.119 109 Q HA -0.133 4.207 4.340 -0.001 0.000 0.201 109 Q C 2.272 178.365 176.000 0.156 0.000 0.972 109 Q CA 1.628 57.488 55.803 0.095 0.000 0.847 109 Q CB -0.188 28.605 28.738 0.092 0.000 0.903 109 Q HN 0.581 nan 8.270 nan 0.000 0.433 110 I N -0.109 120.502 120.570 0.067 0.000 2.252 110 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 110 I C 2.159 178.350 176.117 0.123 0.000 1.102 110 I CA 0.745 62.075 61.300 0.050 0.000 1.385 110 I CB -0.175 37.811 38.000 -0.024 0.000 1.064 110 I HN 0.033 nan 8.210 nan 0.000 0.414 111 V N 0.083 120.097 119.914 0.167 0.000 2.295 111 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 111 V C 2.313 178.597 176.094 0.317 0.000 1.049 111 V CA 1.843 64.273 62.300 0.217 0.000 1.024 111 V CB -0.760 31.234 31.823 0.285 0.000 0.648 111 V HN 0.290 nan 8.190 nan 0.000 0.447 112 Y N 0.649 121.026 120.300 0.127 0.000 2.181 112 Y HA -0.187 4.363 4.550 -0.001 0.000 0.288 112 Y C 2.581 178.544 175.900 0.106 0.000 1.146 112 Y CA 1.579 59.748 58.100 0.116 0.000 1.164 112 Y CB -0.708 37.855 38.460 0.172 0.000 0.982 112 Y HN 0.345 nan 8.280 nan 0.000 0.515 113 E N 0.512 120.906 120.200 0.323 0.000 2.110 113 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 113 E C 1.982 178.671 176.600 0.149 0.000 0.988 113 E CA 1.464 58.017 56.400 0.255 0.000 0.804 113 E CB -0.081 29.813 29.700 0.324 0.000 0.745 113 E HN 0.344 nan 8.360 nan 0.000 0.458 114 R N -0.519 120.052 120.500 0.119 0.000 2.240 114 R HA 0.179 4.519 4.340 -0.001 0.000 0.203 114 R C 1.012 177.327 176.300 0.024 0.000 1.011 114 R CA 0.891 57.029 56.100 0.062 0.000 1.007 114 R CB 0.183 30.511 30.300 0.046 0.000 0.911 114 R HN 0.152 nan 8.270 nan 0.000 0.468 115 N N -0.489 118.217 118.700 0.009 0.000 2.145 115 N HA 0.115 4.854 4.740 -0.001 0.000 0.219 115 N C 0.726 176.153 175.510 -0.138 0.000 1.266 115 N CA 0.229 53.240 53.050 -0.065 0.000 0.902 115 N CB 1.102 39.538 38.487 -0.084 0.000 1.078 115 N HN 0.119 nan 8.380 nan 0.000 0.513 116 L N 1.060 122.209 121.223 -0.124 0.000 2.728 116 L HA 0.304 4.643 4.340 -0.001 0.000 0.238 116 L C 0.284 177.104 176.870 -0.083 0.000 1.143 116 L CA 0.019 54.758 54.840 -0.168 0.000 0.937 116 L CB 0.152 42.070 42.059 -0.235 0.000 1.225 116 L HN 0.044 nan 8.230 nan 0.000 0.507 117 R N -1.173 119.302 120.500 -0.042 0.000 2.707 117 R HA 0.616 4.955 4.340 -0.001 0.000 0.272 117 R C -3.076 173.216 176.300 -0.013 0.000 1.011 117 R CA -1.685 54.402 56.100 -0.021 0.000 0.893 117 R CB 0.427 30.727 30.300 0.002 0.000 1.233 117 R HN -0.302 nan 8.270 nan 0.000 0.464 118 P HA 0.059 nan 4.420 nan 0.000 0.269 118 P C 0.261 177.565 177.300 0.007 0.000 1.215 118 P CA 0.124 63.220 63.100 -0.007 0.000 0.780 118 P CB 0.805 32.500 31.700 -0.009 0.000 0.898 119 A N 2.370 125.194 122.820 0.007 0.000 1.978 119 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 119 A C 1.902 179.500 177.584 0.023 0.000 1.170 119 A CA 1.966 54.013 52.037 0.016 0.000 0.636 119 A CB -1.148 17.858 19.000 0.010 0.000 0.810 119 A HN 0.769 nan 8.150 nan 0.000 0.448 120 E N 0.084 120.293 120.200 0.016 0.000 2.118 120 E HA -0.202 4.148 4.350 -0.001 0.000 0.195 120 E C 1.317 177.934 176.600 0.028 0.000 0.992 120 E CA 1.352 57.763 56.400 0.018 0.000 0.804 120 E CB -0.242 29.463 29.700 0.009 0.000 0.741 120 E HN 0.481 nan 8.360 nan 0.000 0.458 121 K N 0.811 121.227 120.400 0.026 0.000 2.444 121 K HA 0.089 4.409 4.320 -0.001 0.000 0.193 121 K C 0.265 176.904 176.600 0.065 0.000 1.024 121 K CA 0.059 56.364 56.287 0.030 0.000 1.077 121 K CB 0.220 32.726 32.500 0.010 0.000 0.833 121 K HN 0.310 nan 8.250 nan 0.000 0.517 122 Q N 0.809 120.658 119.800 0.082 0.000 2.364 122 Q HA -0.006 4.333 4.340 -0.001 0.000 0.267 122 Q C -0.597 175.515 176.000 0.188 0.000 0.999 122 Q CA 0.246 56.124 55.803 0.126 0.000 0.886 122 Q CB 0.514 29.309 28.738 0.096 0.000 1.243 122 Q HN 0.084 nan 8.270 nan 0.000 0.415 123 H N 1.050 120.187 119.070 0.112 0.000 2.673 123 H HA 0.262 4.817 4.556 -0.001 0.000 0.293 123 H C 0.936 176.354 175.328 0.150 0.000 1.065 123 H CA -0.060 56.058 56.048 0.117 0.000 1.236 123 H CB 0.758 30.587 29.762 0.111 0.000 1.389 123 H HN 0.800 nan 8.280 nan 0.000 0.481 124 G N 5.089 113.820 108.800 -0.115 0.000 2.574 124 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.220 124 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.220 124 G C -0.739 174.038 174.900 -0.205 0.000 1.173 124 G CA 0.646 45.667 45.100 -0.132 0.000 0.772 124 G HN 0.507 nan 8.290 nan 0.000 0.585 125 P HA -0.144 nan 4.420 nan 0.000 0.216 125 P C 1.578 178.858 177.300 -0.034 0.000 1.150 125 P CA 1.163 64.117 63.100 -0.242 0.000 0.837 125 P CB -0.177 31.338 31.700 -0.309 0.000 0.786 126 W N 0.207 121.391 121.300 -0.193 0.000 2.379 126 W HA -0.141 4.518 4.660 -0.000 0.000 0.307 126 W C 1.645 178.156 176.519 -0.014 0.000 1.200 126 W CA 0.915 58.263 57.345 0.003 0.000 1.297 126 W CB -0.745 28.791 29.460 0.127 0.000 1.140 126 W HN -0.162 nan 8.180 nan 0.000 0.507 127 L N 0.774 121.973 121.223 -0.040 0.000 2.083 127 L HA -0.236 4.104 4.340 -0.001 0.000 0.209 127 L C 2.524 179.280 176.870 -0.190 0.000 1.083 127 L CA 1.609 56.349 54.840 -0.167 0.000 0.752 127 L CB -0.797 41.235 42.059 -0.045 0.000 0.899 127 L HN 0.014 nan 8.230 nan 0.000 0.433 128 E N -0.435 119.686 120.200 -0.132 0.000 2.072 128 E HA -0.241 4.108 4.350 -0.001 0.000 0.191 128 E C 2.284 178.804 176.600 -0.134 0.000 0.985 128 E CA 0.827 57.160 56.400 -0.112 0.000 0.801 128 E CB -0.020 29.634 29.700 -0.077 0.000 0.750 128 E HN 0.323 nan 8.360 nan 0.000 0.452 129 R N 0.743 121.150 120.500 -0.155 0.000 2.070 129 R HA -0.133 4.207 4.340 -0.001 0.000 0.233 129 R C 2.273 178.419 176.300 -0.257 0.000 1.137 129 R CA 1.370 57.373 56.100 -0.161 0.000 0.945 129 R CB -0.246 29.988 30.300 -0.111 0.000 0.845 129 R HN 0.027 nan 8.270 nan 0.000 0.430 130 V N 0.550 120.188 119.914 -0.461 0.000 2.407 130 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 130 V C 2.405 178.346 176.094 -0.256 0.000 1.055 130 V CA 1.989 64.017 62.300 -0.454 0.000 1.049 130 V CB -0.823 30.574 31.823 -0.711 0.000 0.662 130 V HN 0.689 nan 8.190 nan 0.000 0.455 131 G N 0.026 108.692 108.800 -0.222 0.000 2.422 131 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.218 131 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.218 131 G C 1.595 176.437 174.900 -0.097 0.000 1.146 131 G CA 0.924 45.931 45.100 -0.154 0.000 0.769 131 G HN 0.581 nan 8.290 nan 0.000 0.547 132 G N 0.072 108.819 108.800 -0.088 0.000 2.394 132 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.215 132 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.215 132 G C 1.773 176.658 174.900 -0.025 0.000 1.165 132 G CA 0.897 45.974 45.100 -0.038 0.000 0.784 132 G HN 0.500 nan 8.290 nan 0.000 0.535 133 Q N -0.632 119.129 119.800 -0.064 0.000 2.124 133 Q HA -0.044 4.295 4.340 -0.001 0.000 0.202 133 Q C 2.451 178.421 176.000 -0.051 0.000 0.977 133 Q CA 0.979 56.747 55.803 -0.059 0.000 0.850 133 Q CB -0.236 28.447 28.738 -0.092 0.000 0.901 133 Q HN 0.424 nan 8.270 nan 0.000 0.429 134 L N 0.851 122.044 121.223 -0.050 0.000 2.017 134 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 134 L C 2.180 179.104 176.870 0.089 0.000 1.073 134 L CA 1.830 56.663 54.840 -0.012 0.000 0.745 134 L CB -0.501 41.564 42.059 0.009 0.000 0.894 134 L HN 0.137 nan 8.230 nan 0.000 0.432 135 Q N -0.242 119.643 119.800 0.141 0.000 2.135 135 Q HA -0.159 4.181 4.340 -0.001 0.000 0.204 135 Q C 2.263 178.397 176.000 0.224 0.000 0.981 135 Q CA 1.754 57.735 55.803 0.297 0.000 0.856 135 Q CB -0.538 28.343 28.738 0.238 0.000 0.902 135 Q HN 0.701 nan 8.270 nan 0.000 0.425 136 A N 0.909 123.789 122.820 0.100 0.000 1.898 136 A HA -0.053 4.267 4.320 -0.001 0.000 0.216 136 A C 2.342 179.928 177.584 0.004 0.000 1.181 136 A CA 1.766 53.841 52.037 0.063 0.000 0.620 136 A CB -0.652 18.364 19.000 0.026 0.000 0.819 136 A HN 0.365 nan 8.150 nan 0.000 0.442 137 A N -1.287 121.487 122.820 -0.078 0.000 1.883 137 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 137 A C 2.100 179.542 177.584 -0.236 0.000 1.186 137 A CA 1.712 53.641 52.037 -0.180 0.000 0.624 137 A CB -0.830 17.997 19.000 -0.287 0.000 0.822 137 A HN 0.555 nan 8.150 nan 0.000 0.444 138 Y N 0.153 120.312 120.300 -0.234 0.000 2.293 138 Y HA 0.003 4.552 4.550 -0.000 0.000 0.291 138 Y C 2.758 178.371 175.900 -0.478 0.000 1.137 138 Y CA 0.508 58.264 58.100 -0.573 0.000 1.202 138 Y CB -1.015 36.691 38.460 -1.256 0.000 0.990 138 Y HN 0.313 nan 8.280 nan 0.000 0.537 139 G N -0.304 108.501 108.800 0.009 0.000 2.418 139 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.217 139 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.217 139 G C 1.636 176.622 174.900 0.144 0.000 1.158 139 G CA 0.852 46.131 45.100 0.299 0.000 0.771 139 G HN 0.249 nan 8.290 nan 0.000 0.545 140 E N 0.343 120.579 120.200 0.059 0.000 2.072 140 E HA -0.014 4.336 4.350 -0.001 0.000 0.191 140 E C 2.696 179.307 176.600 0.018 0.000 0.985 140 E CA 0.393 56.811 56.400 0.030 0.000 0.801 140 E CB -0.289 29.411 29.700 0.000 0.000 0.750 140 E HN 0.426 nan 8.360 nan 0.000 0.452 141 L N 0.747 121.971 121.223 0.002 0.000 2.046 141 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 141 L C 2.599 179.480 176.870 0.019 0.000 1.077 141 L CA 1.199 56.040 54.840 0.001 0.000 0.747 141 L CB -0.286 41.782 42.059 0.015 0.000 0.896 141 L HN 0.075 nan 8.230 nan 0.000 0.432 142 E N 0.243 120.483 120.200 0.068 0.000 2.085 142 E HA -0.308 4.042 4.350 -0.001 0.000 0.194 142 E C 2.125 178.760 176.600 0.059 0.000 0.994 142 E CA 1.651 58.110 56.400 0.098 0.000 0.801 142 E CB -0.123 29.736 29.700 0.266 0.000 0.743 142 E HN 0.405 nan 8.360 nan 0.000 0.453 143 Q N -0.321 119.516 119.800 0.062 0.000 2.079 143 Q HA -0.186 4.154 4.340 -0.001 0.000 0.200 143 Q C 1.835 177.840 176.000 0.008 0.000 0.974 143 Q CA 1.462 57.287 55.803 0.036 0.000 0.840 143 Q CB -0.015 28.747 28.738 0.040 0.000 0.898 143 Q HN 0.232 nan 8.270 nan 0.000 0.430 144 E N 0.311 120.510 120.200 -0.002 0.000 2.077 144 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 144 E C 2.035 178.612 176.600 -0.040 0.000 0.989 144 E CA 0.724 57.110 56.400 -0.022 0.000 0.800 144 E CB -0.079 29.602 29.700 -0.030 0.000 0.746 144 E HN 0.301 nan 8.360 nan 0.000 0.452 145 L N 1.225 122.421 121.223 -0.045 0.000 2.141 145 L HA -0.146 4.194 4.340 -0.001 0.000 0.209 145 L C 2.337 179.177 176.870 -0.050 0.000 1.094 145 L CA 1.284 56.083 54.840 -0.069 0.000 0.763 145 L CB -0.445 41.568 42.059 -0.078 0.000 0.908 145 L HN 0.018 nan 8.230 nan 0.000 0.437 146 Q N -0.333 119.450 119.800 -0.028 0.000 2.167 146 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 146 Q C 2.159 178.144 176.000 -0.024 0.000 0.970 146 Q CA 1.120 56.910 55.803 -0.022 0.000 0.855 146 Q CB -0.059 28.675 28.738 -0.007 0.000 0.911 146 Q HN 0.525 nan 8.270 nan 0.000 0.438 147 K N 0.231 120.617 120.400 -0.024 0.000 2.062 147 K HA -0.041 4.278 4.320 -0.001 0.000 0.205 147 K C 1.047 177.629 176.600 -0.030 0.000 1.051 147 K CA 0.582 56.855 56.287 -0.023 0.000 0.941 147 K CB 0.263 32.751 32.500 -0.019 0.000 0.719 147 K HN 0.054 nan 8.250 nan 0.000 0.440 148 Q N 0.820 120.595 119.800 -0.042 0.000 2.650 148 Q HA 0.234 4.574 4.340 -0.001 0.000 0.239 148 Q C -2.802 173.156 176.000 -0.070 0.000 0.893 148 Q CA -1.964 53.809 55.803 -0.049 0.000 0.755 148 Q CB 1.791 30.501 28.738 -0.046 0.000 1.349 148 Q HN -0.142 nan 8.270 nan 0.000 0.461 149 P HA -0.002 nan 4.420 nan 0.000 0.268 149 P C -0.650 176.580 177.300 -0.117 0.000 1.208 149 P CA 0.138 63.185 63.100 -0.089 0.000 0.777 149 P CB 0.640 32.300 31.700 -0.067 0.000 0.875 150 L N 3.631 124.745 121.223 -0.183 0.000 2.395 150 L HA 0.330 4.670 4.340 -0.001 0.000 0.269 150 L C -1.836 174.985 176.870 -0.081 0.000 1.133 150 L CA -1.910 52.790 54.840 -0.233 0.000 0.812 150 L CB 0.097 41.760 42.059 -0.659 0.000 1.125 150 L HN 0.254 nan 8.230 nan 0.000 0.452 151 P HA 0.177 nan 4.420 nan 0.000 0.271 151 P C -0.805 176.542 177.300 0.078 0.000 1.218 151 P CA -0.183 62.928 63.100 0.018 0.000 0.780 151 P CB 0.471 32.190 31.700 0.031 0.000 0.901 152 R N 1.965 122.446 120.500 -0.031 0.000 2.886 152 R HA 0.111 4.450 4.340 -0.001 0.000 0.306 152 R C -0.287 176.036 176.300 0.037 0.000 1.300 152 R CA -0.059 55.944 56.100 -0.162 0.000 1.441 152 R CB 0.238 30.140 30.300 -0.664 0.000 1.328 152 R HN 0.507 nan 8.270 nan 0.000 0.629 153 D N -0.838 119.634 120.400 0.120 0.000 2.369 153 D HA 0.092 4.731 4.640 -0.001 0.000 0.211 153 D C 1.220 177.603 176.300 0.139 0.000 1.077 153 D CA 0.424 54.487 54.000 0.104 0.000 0.842 153 D CB 0.683 41.524 40.800 0.068 0.000 0.947 153 D HN 0.386 nan 8.370 nan 0.000 0.509 154 G N 0.322 109.254 108.800 0.220 0.000 2.213 154 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.236 154 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.236 154 G C 0.408 175.383 174.900 0.126 0.000 0.991 154 G CA 0.322 45.514 45.100 0.153 0.000 0.629 154 G HN 0.829 nan 8.290 nan 0.000 0.517 155 S N -0.242 115.542 115.700 0.140 0.000 2.672 155 S HA 0.874 5.344 4.470 -0.001 0.000 0.276 155 S C -0.253 174.449 174.600 0.169 0.000 1.207 155 S CA -0.604 57.670 58.200 0.124 0.000 1.002 155 S CB 2.320 65.576 63.200 0.094 0.000 0.998 155 S HN 0.804 nan 8.310 nan 0.000 0.542 156 L N 0.609 121.925 121.223 0.155 0.000 2.409 156 L HA 0.747 5.086 4.340 -0.001 0.000 0.262 156 L C 0.470 177.422 176.870 0.136 0.000 0.992 156 L CA -0.726 54.230 54.840 0.193 0.000 0.817 156 L CB 2.455 44.656 42.059 0.237 0.000 1.350 156 L HN 0.974 nan 8.230 nan 0.000 0.411 157 G N -0.275 108.600 108.800 0.125 0.000 2.667 157 G HA2 0.365 4.325 3.960 -0.001 0.000 0.310 157 G HA3 0.365 4.325 3.960 -0.001 0.000 0.310 157 G C -0.023 174.928 174.900 0.086 0.000 1.259 157 G CA -0.185 44.961 45.100 0.077 0.000 1.019 157 G HN 0.496 nan 8.290 nan 0.000 0.496 158 Q N -0.220 119.614 119.800 0.057 0.000 2.124 158 Q HA -0.043 4.297 4.340 -0.001 0.000 0.202 158 Q C 2.621 178.659 176.000 0.063 0.000 0.977 158 Q CA 2.585 58.424 55.803 0.059 0.000 0.850 158 Q CB -0.573 28.187 28.738 0.037 0.000 0.901 158 Q HN 0.606 nan 8.270 nan 0.000 0.429 159 A N -0.402 122.438 122.820 0.033 0.000 1.877 159 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 159 A C 2.296 179.901 177.584 0.034 0.000 1.186 159 A CA 1.690 53.734 52.037 0.012 0.000 0.620 159 A CB -1.391 17.586 19.000 -0.039 0.000 0.822 159 A HN 0.535 nan 8.150 nan 0.000 0.443 160 G N -0.024 108.800 108.800 0.041 0.000 2.418 160 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 160 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 160 G C 1.537 176.659 174.900 0.369 0.000 1.158 160 G CA 1.156 46.355 45.100 0.165 0.000 0.771 160 G HN 0.479 nan 8.290 nan 0.000 0.545 161 I N 0.888 121.641 120.570 0.306 0.000 2.142 161 I HA -0.171 3.999 4.170 -0.001 0.000 0.240 161 I C 3.041 179.341 176.117 0.305 0.000 1.078 161 I CA 1.267 62.788 61.300 0.367 0.000 1.343 161 I CB -0.230 37.897 38.000 0.211 0.000 1.046 161 I HN 0.101 nan 8.210 nan 0.000 0.405 162 S N 0.829 116.640 115.700 0.185 0.000 2.368 162 S HA -0.115 4.354 4.470 -0.001 0.000 0.224 162 S C 1.969 176.672 174.600 0.171 0.000 1.029 162 S CA 0.924 59.204 58.200 0.134 0.000 0.988 162 S CB -0.362 62.885 63.200 0.079 0.000 0.838 162 S HN 0.371 nan 8.310 nan 0.000 0.462 163 L N 1.938 123.273 121.223 0.188 0.000 2.017 163 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 163 L C 2.399 179.464 176.870 0.324 0.000 1.073 163 L CA 2.242 57.215 54.840 0.222 0.000 0.745 163 L CB -1.530 40.618 42.059 0.149 0.000 0.894 163 L HN 0.322 nan 8.230 nan 0.000 0.432 164 A N -0.534 122.500 122.820 0.356 0.000 1.902 164 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 164 A C 2.315 180.138 177.584 0.398 0.000 1.181 164 A CA 1.856 54.089 52.037 0.326 0.000 0.623 164 A CB -0.877 18.190 19.000 0.112 0.000 0.818 164 A HN 0.338 nan 8.150 nan 0.000 0.443 165 V N -0.191 119.968 119.914 0.408 0.000 2.343 165 V HA -0.229 3.891 4.120 -0.001 0.000 0.247 165 V C 3.043 179.290 176.094 0.256 0.000 1.051 165 V CA 1.874 64.356 62.300 0.304 0.000 1.036 165 V CB -1.152 30.764 31.823 0.155 0.000 0.654 165 V HN 0.624 nan 8.190 nan 0.000 0.451 166 A N -0.293 122.677 122.820 0.251 0.000 1.858 166 A HA -0.271 4.048 4.320 -0.001 0.000 0.216 166 A C 2.178 180.012 177.584 0.417 0.000 1.190 166 A CA 1.901 54.108 52.037 0.283 0.000 0.617 166 A CB -0.914 18.228 19.000 0.237 0.000 0.827 166 A HN 0.741 nan 8.150 nan 0.000 0.443 167 W N 1.306 122.751 121.300 0.241 0.000 2.333 167 W HA -0.200 4.459 4.660 -0.001 0.000 0.316 167 W C 2.158 178.701 176.519 0.041 0.000 1.215 167 W CA 2.209 59.597 57.345 0.071 0.000 1.278 167 W CB -0.512 28.931 29.460 -0.028 0.000 1.154 167 W HN 0.390 nan 8.180 nan 0.000 0.486 168 S N 0.691 116.499 115.700 0.181 0.000 2.383 168 S HA -0.245 4.225 4.470 -0.001 0.000 0.229 168 S C 1.477 176.087 174.600 0.017 0.000 1.030 168 S CA 1.732 59.969 58.200 0.062 0.000 1.002 168 S CB -1.012 62.306 63.200 0.196 0.000 0.829 168 S HN 0.371 nan 8.310 nan 0.000 0.467 169 F N 2.615 122.559 119.950 -0.009 0.000 2.102 169 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 169 F C 2.403 178.182 175.800 -0.035 0.000 1.105 169 F CA 1.402 59.397 58.000 -0.009 0.000 1.239 169 F CB -0.763 38.237 39.000 0.001 0.000 0.991 169 F HN 0.078 nan 8.300 nan 0.000 0.474 170 S N 0.167 115.780 115.700 -0.146 0.000 2.382 170 S HA -0.208 4.262 4.470 -0.001 0.000 0.228 170 S C 1.830 176.258 174.600 -0.288 0.000 1.027 170 S CA 1.269 59.356 58.200 -0.188 0.000 0.991 170 S CB -0.359 62.875 63.200 0.056 0.000 0.823 170 S HN 0.455 nan 8.310 nan 0.000 0.469 171 Q N 0.489 119.990 119.800 -0.499 0.000 2.172 171 Q HA 0.098 4.438 4.340 -0.001 0.000 0.200 171 Q C 2.019 177.875 176.000 -0.239 0.000 0.964 171 Q CA 0.792 56.333 55.803 -0.437 0.000 0.855 171 Q CB -0.457 27.929 28.738 -0.587 0.000 0.918 171 Q HN 0.585 nan 8.270 nan 0.000 0.444 172 M N -1.121 118.337 119.600 -0.236 0.000 2.236 172 M HA -0.044 4.435 4.480 -0.001 0.000 0.266 172 M C 1.193 177.374 176.300 -0.198 0.000 1.070 172 M CA 1.099 56.300 55.300 -0.165 0.000 1.137 172 M CB 0.285 32.822 32.600 -0.105 0.000 1.378 172 M HN 0.071 nan 8.290 nan 0.000 0.426 173 M N -0.263 119.128 119.600 -0.347 0.000 2.653 173 M HA 0.168 4.648 4.480 -0.001 0.000 0.259 173 M C 1.027 177.204 176.300 -0.204 0.000 1.244 173 M CA 0.687 55.799 55.300 -0.313 0.000 1.163 173 M CB 0.239 32.508 32.600 -0.551 0.000 1.309 173 M HN 0.277 nan 8.290 nan 0.000 0.509 174 V N -2.195 117.609 119.914 -0.183 0.000 2.711 174 V HA 0.605 4.725 4.120 -0.001 0.000 0.335 174 V C 1.335 177.403 176.094 -0.042 0.000 1.235 174 V CA -0.077 62.160 62.300 -0.107 0.000 1.250 174 V CB -0.757 31.002 31.823 -0.108 0.000 1.469 174 V HN 0.146 nan 8.190 nan 0.000 0.646 175 A N 1.664 124.476 122.820 -0.014 0.000 2.024 175 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 175 A C 1.950 179.566 177.584 0.053 0.000 1.164 175 A CA 2.038 54.122 52.037 0.079 0.000 0.643 175 A CB -0.448 18.552 19.000 -0.000 0.000 0.806 175 A HN 0.863 nan 8.150 nan 0.000 0.451 176 D N -0.853 119.520 120.400 -0.045 0.000 2.309 176 D HA -0.184 4.456 4.640 -0.001 0.000 0.212 176 D C 1.092 177.299 176.300 -0.155 0.000 0.968 176 D CA 0.876 54.833 54.000 -0.071 0.000 0.882 176 D CB -0.341 40.416 40.800 -0.071 0.000 0.918 176 D HN 0.433 nan 8.370 nan 0.000 0.503 177 Q N -0.425 119.170 119.800 -0.343 0.000 2.444 177 Q HA 0.115 4.455 4.340 -0.001 0.000 0.206 177 Q C -0.188 175.377 176.000 -0.725 0.000 0.948 177 Q CA 0.339 55.782 55.803 -0.600 0.000 0.946 177 Q CB 0.092 28.308 28.738 -0.870 0.000 1.027 177 Q HN 0.374 nan 8.270 nan 0.000 0.513 178 F N -0.233 119.722 119.950 0.010 0.000 2.593 178 F HA 0.403 4.930 4.527 -0.001 0.000 0.320 178 F C 0.405 176.206 175.800 0.003 0.000 1.060 178 F CA -1.362 56.660 58.000 0.036 0.000 0.940 178 F CB 0.922 39.951 39.000 0.048 0.000 1.268 178 F HN -0.286 nan 8.300 nan 0.000 0.475 179 N N 1.708 120.524 118.700 0.194 0.000 2.443 179 N HA 0.368 5.107 4.740 -0.001 0.000 0.295 179 N C -1.877 173.690 175.510 0.094 0.000 1.076 179 N CA -2.087 51.016 53.050 0.088 0.000 0.919 179 N CB 1.629 40.133 38.487 0.028 0.000 1.176 179 N HN 0.191 nan 8.380 nan 0.000 0.487 180 P HA -0.168 nan 4.420 nan 0.000 0.219 180 P C 0.898 178.227 177.300 0.049 0.000 1.158 180 P CA 1.535 64.672 63.100 0.061 0.000 0.895 180 P CB 0.200 31.922 31.700 0.036 0.000 0.792 181 G N -1.888 106.917 108.800 0.009 0.000 2.985 181 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.209 181 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.209 181 G C 0.486 175.341 174.900 -0.075 0.000 1.165 181 G CA -0.108 44.979 45.100 -0.023 0.000 0.776 181 G HN 0.320 nan 8.290 nan 0.000 0.541 182 Q N -0.480 119.256 119.800 -0.106 0.000 2.395 182 Q HA 0.204 4.543 4.340 -0.001 0.000 0.271 182 Q C -0.169 175.652 176.000 -0.298 0.000 1.026 182 Q CA -0.360 55.222 55.803 -0.369 0.000 0.900 182 Q CB 0.272 28.694 28.738 -0.527 0.000 1.266 182 Q HN 0.325 nan 8.270 nan 0.000 0.430 183 F N 0.181 120.122 119.950 -0.016 0.000 2.866 183 F HA -0.218 4.309 4.527 -0.000 0.000 0.254 183 F C -1.515 174.117 175.800 -0.280 0.000 1.009 183 F CA 0.327 58.243 58.000 -0.140 0.000 0.907 183 F CB -1.474 37.410 39.000 -0.194 0.000 0.859 183 F HN 0.589 nan 8.300 nan 0.000 0.842 184 P HA -0.266 nan 4.420 nan 0.000 0.216 184 P C 1.525 178.739 177.300 -0.145 0.000 1.150 184 P CA 2.443 65.471 63.100 -0.120 0.000 0.843 184 P CB 0.106 31.761 31.700 -0.076 0.000 0.787 185 A N -0.189 122.570 122.820 -0.102 0.000 1.897 185 A HA -0.063 4.257 4.320 -0.001 0.000 0.215 185 A C 2.507 180.004 177.584 -0.145 0.000 1.181 185 A CA 1.570 53.552 52.037 -0.092 0.000 0.620 185 A CB -1.513 17.457 19.000 -0.051 0.000 0.821 185 A HN 0.066 nan 8.150 nan 0.000 0.443 186 V N 0.303 120.078 119.914 -0.232 0.000 2.307 186 V HA -0.243 3.877 4.120 -0.001 0.000 0.245 186 V C 2.669 178.324 176.094 -0.731 0.000 1.045 186 V CA 2.242 64.318 62.300 -0.373 0.000 1.024 186 V CB -0.823 30.745 31.823 -0.425 0.000 0.651 186 V HN 0.697 nan 8.190 nan 0.000 0.449 187 R N 0.412 120.264 120.500 -1.079 0.000 2.081 187 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 187 R C 2.322 178.340 176.300 -0.469 0.000 1.131 187 R CA 1.865 57.265 56.100 -1.167 0.000 0.960 187 R CB -0.789 29.110 30.300 -0.669 0.000 0.856 187 R HN 0.515 nan 8.270 nan 0.000 0.436 188 G N 0.384 109.015 108.800 -0.282 0.000 2.459 188 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.217 188 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.217 188 G C 1.260 176.110 174.900 -0.085 0.000 1.183 188 G CA 0.697 45.716 45.100 -0.134 0.000 0.776 188 G HN 0.406 nan 8.290 nan 0.000 0.552 189 F N 2.410 122.258 119.950 -0.169 0.000 2.134 189 F HA 0.089 4.616 4.527 -0.001 0.000 0.299 189 F C 2.828 178.594 175.800 -0.057 0.000 1.097 189 F CA 1.258 59.210 58.000 -0.081 0.000 1.264 189 F CB -0.325 38.619 39.000 -0.093 0.000 1.001 189 F HN 0.232 nan 8.300 nan 0.000 0.479 190 A N 0.129 122.875 122.820 -0.124 0.000 1.908 190 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 190 A C 2.104 179.566 177.584 -0.203 0.000 1.181 190 A CA 2.033 53.986 52.037 -0.139 0.000 0.627 190 A CB -0.907 18.084 19.000 -0.016 0.000 0.818 190 A HN 0.572 nan 8.150 nan 0.000 0.445 191 E N -1.931 118.184 120.200 -0.142 0.000 2.208 191 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 191 E C 1.772 178.272 176.600 -0.166 0.000 0.988 191 E CA 1.155 57.495 56.400 -0.099 0.000 0.828 191 E CB -0.247 29.433 29.700 -0.034 0.000 0.763 191 E HN 0.858 nan 8.360 nan 0.000 0.478 192 Y N 1.414 121.507 120.300 -0.346 0.000 2.184 192 Y HA -0.107 4.442 4.550 -0.001 0.000 0.290 192 Y C 2.281 177.892 175.900 -0.481 0.000 1.129 192 Y CA 1.352 59.228 58.100 -0.372 0.000 1.144 192 Y CB -0.478 37.728 38.460 -0.424 0.000 0.995 192 Y HN -0.043 nan 8.280 nan 0.000 0.513 193 A N 0.760 123.045 122.820 -0.890 0.000 1.908 193 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 193 A C 2.025 178.978 177.584 -1.053 0.000 1.181 193 A CA 1.894 53.251 52.037 -1.134 0.000 0.627 193 A CB -0.686 17.573 19.000 -1.234 0.000 0.818 193 A HN 0.575 nan 8.150 nan 0.000 0.445 194 E N -0.179 119.602 120.200 -0.699 0.000 2.333 194 E HA -0.144 4.206 4.350 -0.001 0.000 0.198 194 E C 1.413 177.914 176.600 -0.165 0.000 1.007 194 E CA 0.754 56.974 56.400 -0.299 0.000 0.845 194 E CB -0.118 29.526 29.700 -0.093 0.000 0.766 194 E HN 0.600 nan 8.360 nan 0.000 0.507 195 Q N -0.234 119.396 119.800 -0.285 0.000 2.360 195 Q HA 0.173 4.513 4.340 -0.001 0.000 0.202 195 Q C 0.715 176.589 176.000 -0.210 0.000 0.915 195 Q CA -0.035 55.648 55.803 -0.199 0.000 0.943 195 Q CB 0.306 28.927 28.738 -0.195 0.000 1.064 195 Q HN 0.283 nan 8.270 nan 0.000 0.511 196 L N 1.549 122.608 121.223 -0.273 0.000 2.417 196 L HA 0.080 4.420 4.340 -0.001 0.000 0.268 196 L C -1.221 175.642 176.870 -0.012 0.000 1.158 196 L CA -1.526 53.205 54.840 -0.182 0.000 0.819 196 L CB 0.260 42.192 42.059 -0.212 0.000 1.112 196 L HN -0.096 nan 8.230 nan 0.000 0.458 197 P HA -0.230 nan 4.420 nan 0.000 0.216 197 P C 1.680 179.014 177.300 0.055 0.000 1.157 197 P CA 0.994 64.108 63.100 0.023 0.000 0.880 197 P CB 0.223 31.931 31.700 0.015 0.000 0.791 198 V N -2.076 117.888 119.914 0.084 0.000 2.490 198 V HA -0.225 3.895 4.120 -0.001 0.000 0.250 198 V C 1.931 178.052 176.094 0.045 0.000 1.061 198 V CA 1.737 64.079 62.300 0.070 0.000 1.064 198 V CB -1.037 30.836 31.823 0.083 0.000 0.670 198 V HN -0.063 nan 8.190 nan 0.000 0.461 199 F N -0.549 119.381 119.950 -0.033 0.000 2.270 199 F HA 0.072 4.599 4.527 -0.001 0.000 0.295 199 F C 2.023 177.810 175.800 -0.021 0.000 1.087 199 F CA 1.300 59.283 58.000 -0.028 0.000 1.365 199 F CB -0.257 38.709 39.000 -0.056 0.000 1.056 199 F HN 0.068 nan 8.300 nan 0.000 0.506 200 L N -0.710 120.600 121.223 0.144 0.000 2.131 200 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 200 L C 2.361 179.255 176.870 0.040 0.000 1.092 200 L CA 1.129 56.012 54.840 0.072 0.000 0.759 200 L CB -0.835 41.248 42.059 0.040 0.000 0.903 200 L HN 0.101 nan 8.230 nan 0.000 0.435 201 A N -1.421 121.415 122.820 0.027 0.000 2.251 201 A HA 0.056 4.376 4.320 -0.001 0.000 0.209 201 A C 0.945 178.523 177.584 -0.010 0.000 1.187 201 A CA 0.586 52.627 52.037 0.006 0.000 0.823 201 A CB -0.187 18.814 19.000 0.003 0.000 0.846 201 A HN 0.292 nan 8.150 nan 0.000 0.486 202 T N 2.400 116.937 114.554 -0.029 0.000 3.585 202 T HA 0.284 4.634 4.350 -0.001 0.000 0.252 202 T C -2.981 171.693 174.700 -0.043 0.000 1.382 202 T CA -1.040 61.021 62.100 -0.064 0.000 1.584 202 T CB 0.895 69.673 68.868 -0.149 0.000 0.892 202 T HN 0.237 nan 8.240 nan 0.000 0.671 203 P HA 0.250 nan 4.420 nan 0.000 0.268 203 P C 0.856 178.183 177.300 0.044 0.000 1.205 203 P CA -0.140 62.983 63.100 0.038 0.000 0.771 203 P CB 1.117 32.844 31.700 0.046 0.000 0.858 204 A N 3.645 126.506 122.820 0.067 0.000 1.933 204 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 204 A C 1.214 178.857 177.584 0.098 0.000 1.175 204 A CA 1.931 54.020 52.037 0.087 0.000 0.628 204 A CB -0.999 18.074 19.000 0.121 0.000 0.814 204 A HN 0.725 nan 8.150 nan 0.000 0.444 205 T N 0.000 114.606 114.554 0.087 0.000 3.816 205 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 205 T CA 0.000 62.152 62.100 0.086 0.000 1.349 205 T CB 0.000 68.915 68.868 0.079 0.000 0.612 205 T HN 0.000 nan 8.240 nan 0.000 0.658