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 1n7g_1_B DATA FIRST_RESID 28 DATA SEQUENCE RKIALITGIT GQDGSYLTEF LLGKGYEVHG LIRRSSNFNT QRINHIYIDX DATA SEQUENCE XXXXKALMKL HYADLTDASS LRRWIDVIKP DEVYNLAAQS HVAVSFEIPD DATA SEQUENCE YTADVVATGA LRLLEAVRSH TIDSGRTVKY YQAGSSEMFG STPPPQSETT DATA SEQUENCE PFHPRSPYAA SKCAAHWYTV NYREAYGLFA CNGILFNHES PRRGENFVTR DATA SEQUENCE KITRALGRIK VGLQTKLFLG NLQASRDWGF AGDYVEAMWL MLQQEKPDDY DATA SEQUENCE VVATEEGHTV EEFLDVSFGY LGLNWKDYVE IDQRYFRPAE VDNLQGDASK DATA SEQUENCE AKEVLGWKPQ VGFEKLVKMM VDEDLELAKR EKVLVDAGYM D 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 28 R HA 0.000 nan 4.340 nan 0.000 0.208 28 R C 0.000 176.247 176.300 -0.089 0.000 0.893 28 R CA 0.000 56.063 56.100 -0.061 0.000 0.921 28 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 29 K N 3.598 123.868 120.400 -0.216 0.000 2.447 29 K HA 0.172 4.492 4.320 0.001 0.000 0.281 29 K C -0.253 176.271 176.600 -0.127 0.000 1.031 29 K CA 0.499 56.603 56.287 -0.305 0.000 1.019 29 K CB 0.360 32.356 32.500 -0.840 0.000 0.918 29 K HN 0.344 nan 8.250 nan 0.000 0.476 30 I N 2.810 123.417 120.570 0.062 0.000 2.339 30 I HA 0.260 4.430 4.170 0.001 0.000 0.290 30 I C -0.133 176.182 176.117 0.329 0.000 0.994 30 I CA -0.598 60.831 61.300 0.216 0.000 1.191 30 I CB 1.730 39.845 38.000 0.193 0.000 1.343 30 I HN 0.573 nan 8.210 nan 0.000 0.458 31 A N 6.991 130.064 122.820 0.422 0.000 2.330 31 A HA 0.749 5.069 4.320 0.001 0.000 0.327 31 A C -1.146 176.636 177.584 0.331 0.000 1.155 31 A CA -0.500 51.791 52.037 0.423 0.000 0.803 31 A CB 1.422 20.685 19.000 0.437 0.000 1.208 31 A HN 0.589 nan 8.150 nan 0.000 0.477 32 L N 3.620 125.024 121.223 0.301 0.000 2.287 32 L HA 0.705 5.045 4.340 0.001 0.000 0.287 32 L C -0.990 176.019 176.870 0.233 0.000 1.022 32 L CA -0.266 54.719 54.840 0.240 0.000 0.814 32 L CB 0.703 42.865 42.059 0.172 0.000 1.217 32 L HN 0.570 nan 8.230 nan 0.000 0.420 33 I N 4.207 124.879 120.570 0.170 0.000 2.406 33 I HA 0.394 4.564 4.170 0.001 0.000 0.290 33 I C 0.010 176.179 176.117 0.087 0.000 0.999 33 I CA -0.609 60.771 61.300 0.132 0.000 1.124 33 I CB 2.064 40.092 38.000 0.046 0.000 1.289 33 I HN 0.675 nan 8.210 nan 0.000 0.441 34 T N 1.091 115.699 114.554 0.091 0.000 2.875 34 T HA 0.572 4.923 4.350 0.001 0.000 0.284 34 T C 0.845 175.580 174.700 0.060 0.000 0.995 34 T CA -0.017 62.124 62.100 0.070 0.000 1.060 34 T CB 1.617 70.530 68.868 0.076 0.000 0.967 34 T HN 1.093 nan 8.240 nan 0.000 0.476 35 G N 2.177 111.002 108.800 0.042 0.000 2.198 35 G HA2 -0.238 3.722 3.960 0.001 0.000 0.257 35 G HA3 -0.238 3.722 3.960 0.001 0.000 0.257 35 G C 0.496 175.402 174.900 0.009 0.000 1.042 35 G CA 0.225 45.347 45.100 0.037 0.000 0.791 35 G HN 0.979 nan 8.290 nan 0.000 0.502 36 I N 0.580 121.138 120.570 -0.019 0.000 2.454 36 I HA -0.133 4.037 4.170 0.001 0.000 0.254 36 I C 2.753 178.825 176.117 -0.076 0.000 1.156 36 I CA 2.278 63.547 61.300 -0.053 0.000 1.433 36 I CB 0.019 37.972 38.000 -0.078 0.000 1.082 36 I HN 0.442 nan 8.210 nan 0.000 0.432 37 T N -1.614 112.893 114.554 -0.079 0.000 3.072 37 T HA 0.119 4.469 4.350 0.001 0.000 0.266 37 T C 1.085 175.744 174.700 -0.068 0.000 1.127 37 T CA 0.337 62.378 62.100 -0.099 0.000 1.107 37 T CB -0.829 67.972 68.868 -0.111 0.000 0.910 37 T HN 0.367 nan 8.240 nan 0.000 0.513 38 G N 0.199 108.981 108.800 -0.030 0.000 2.588 38 G HA2 0.325 4.285 3.960 0.001 0.000 0.281 38 G HA3 0.325 4.285 3.960 0.001 0.000 0.281 38 G C 0.548 175.444 174.900 -0.007 0.000 1.236 38 G CA -0.231 44.867 45.100 -0.003 0.000 0.969 38 G HN 0.335 nan 8.290 nan 0.000 0.504 39 Q N -0.803 119.006 119.800 0.016 0.000 1.998 39 Q HA -0.210 4.131 4.340 0.001 0.000 0.209 39 Q C 1.751 177.823 176.000 0.120 0.000 1.002 39 Q CA 2.425 58.260 55.803 0.053 0.000 0.858 39 Q CB -0.239 28.529 28.738 0.050 0.000 0.932 39 Q HN 0.576 nan 8.270 nan 0.000 0.416 40 D N -0.506 119.963 120.400 0.115 0.000 2.144 40 D HA -0.105 4.535 4.640 0.001 0.000 0.199 40 D C 1.756 178.085 176.300 0.048 0.000 0.984 40 D CA 1.388 55.460 54.000 0.120 0.000 0.834 40 D CB -0.705 40.172 40.800 0.127 0.000 0.955 40 D HN 0.543 nan 8.370 nan 0.000 0.465 41 G N 0.453 109.260 108.800 0.012 0.000 2.422 41 G HA2 -0.260 3.701 3.960 0.001 0.000 0.218 41 G HA3 -0.260 3.701 3.960 0.001 0.000 0.218 41 G C 1.738 176.594 174.900 -0.072 0.000 1.146 41 G CA 1.545 46.623 45.100 -0.036 0.000 0.769 41 G HN 0.436 nan 8.290 nan 0.000 0.547 42 S N -0.360 115.286 115.700 -0.090 0.000 2.368 42 S HA -0.083 4.388 4.470 0.001 0.000 0.224 42 S C 2.135 176.624 174.600 -0.184 0.000 1.029 42 S CA 1.132 59.233 58.200 -0.166 0.000 0.988 42 S CB -0.677 62.386 63.200 -0.228 0.000 0.838 42 S HN 0.456 nan 8.310 nan 0.000 0.462 43 Y N 1.131 121.394 120.300 -0.061 0.000 2.220 43 Y HA 0.096 4.646 4.550 0.001 0.000 0.291 43 Y C 2.483 178.329 175.900 -0.090 0.000 1.129 43 Y CA 0.838 58.893 58.100 -0.074 0.000 1.161 43 Y CB -0.392 37.980 38.460 -0.148 0.000 0.997 43 Y HN 0.272 nan 8.280 nan 0.000 0.522 44 L N -0.304 120.922 121.223 0.005 0.000 2.083 44 L HA -0.197 4.144 4.340 0.001 0.000 0.209 44 L C 2.114 178.914 176.870 -0.117 0.000 1.083 44 L CA 2.055 56.823 54.840 -0.121 0.000 0.752 44 L CB -1.045 40.850 42.059 -0.273 0.000 0.899 44 L HN 0.132 nan 8.230 nan 0.000 0.433 45 T N -0.420 114.066 114.554 -0.113 0.000 2.708 45 T HA -0.196 4.154 4.350 0.001 0.000 0.266 45 T C 1.680 176.320 174.700 -0.099 0.000 1.037 45 T CA 1.871 63.897 62.100 -0.123 0.000 1.146 45 T CB -0.230 68.564 68.868 -0.124 0.000 0.865 45 T HN 0.488 nan 8.240 nan 0.000 0.435 46 E N 0.126 120.293 120.200 -0.055 0.000 2.077 46 E HA -0.100 4.250 4.350 0.001 0.000 0.193 46 E C 1.871 178.456 176.600 -0.025 0.000 0.989 46 E CA 0.928 57.311 56.400 -0.027 0.000 0.800 46 E CB -0.267 29.455 29.700 0.038 0.000 0.746 46 E HN 0.444 nan 8.360 nan 0.000 0.452 47 F N 1.295 121.155 119.950 -0.149 0.000 2.134 47 F HA -0.140 4.388 4.527 0.001 0.000 0.299 47 F C 1.867 177.461 175.800 -0.343 0.000 1.097 47 F CA 1.240 59.105 58.000 -0.225 0.000 1.264 47 F CB -0.005 38.850 39.000 -0.242 0.000 1.001 47 F HN -0.084 nan 8.300 nan 0.000 0.479 48 L N -0.505 120.526 121.223 -0.319 0.000 2.072 48 L HA -0.198 4.142 4.340 0.001 0.000 0.205 48 L C 2.456 179.163 176.870 -0.271 0.000 1.079 48 L CA 0.949 55.477 54.840 -0.521 0.000 0.752 48 L CB -0.781 40.947 42.059 -0.552 0.000 0.906 48 L HN 0.193 nan 8.230 nan 0.000 0.436 49 L N -0.192 120.927 121.223 -0.174 0.000 2.079 49 L HA -0.153 4.188 4.340 0.001 0.000 0.210 49 L C 2.581 179.372 176.870 -0.132 0.000 1.081 49 L CA 1.335 56.116 54.840 -0.098 0.000 0.752 49 L CB -1.007 40.996 42.059 -0.094 0.000 0.896 49 L HN 0.332 nan 8.230 nan 0.000 0.433 50 G N -0.597 108.068 108.800 -0.224 0.000 2.470 50 G HA2 -0.180 3.780 3.960 0.001 0.000 0.220 50 G HA3 -0.180 3.780 3.960 0.001 0.000 0.220 50 G C 1.540 176.264 174.900 -0.293 0.000 1.121 50 G CA 0.294 45.242 45.100 -0.255 0.000 0.766 50 G HN 0.154 nan 8.290 nan 0.000 0.553 51 K N 0.168 120.369 120.400 -0.330 0.000 2.417 51 K HA 0.184 4.504 4.320 0.001 0.000 0.196 51 K C 1.591 178.196 176.600 0.009 0.000 1.023 51 K CA 0.498 56.653 56.287 -0.219 0.000 1.122 51 K CB 0.459 32.784 32.500 -0.291 0.000 0.850 51 K HN 0.339 nan 8.250 nan 0.000 0.521 52 G N 1.027 109.827 108.800 -0.001 0.000 2.176 52 G HA2 -0.293 3.667 3.960 0.001 0.000 0.253 52 G HA3 -0.293 3.667 3.960 0.001 0.000 0.253 52 G C -0.031 174.901 174.900 0.053 0.000 0.979 52 G CA -0.096 45.009 45.100 0.008 0.000 0.641 52 G HN 0.220 nan 8.290 nan 0.000 0.530 53 Y N 0.842 121.103 120.300 -0.066 0.000 2.511 53 Y HA 0.401 4.951 4.550 0.001 0.000 0.347 53 Y C 1.041 176.928 175.900 -0.022 0.000 1.257 53 Y CA 0.377 58.467 58.100 -0.016 0.000 1.469 53 Y CB 0.555 39.014 38.460 -0.002 0.000 1.353 53 Y HN 0.297 nan 8.280 nan 0.000 0.617 54 E N 1.596 121.896 120.200 0.167 0.000 2.109 54 E HA 0.480 4.831 4.350 0.001 0.000 0.278 54 E C -1.802 174.867 176.600 0.114 0.000 0.954 54 E CA -0.517 55.932 56.400 0.082 0.000 0.779 54 E CB 0.706 30.458 29.700 0.087 0.000 1.093 54 E HN 0.396 nan 8.360 nan 0.000 0.401 55 V N 5.606 125.517 119.914 -0.006 0.000 2.394 55 V HA 0.267 4.387 4.120 0.001 0.000 0.282 55 V C -0.236 175.763 176.094 -0.158 0.000 1.031 55 V CA -0.644 61.651 62.300 -0.008 0.000 0.881 55 V CB 1.264 33.065 31.823 -0.038 0.000 0.982 55 V HN 0.707 nan 8.190 nan 0.000 0.451 56 H N 2.759 121.877 119.070 0.080 0.000 2.489 56 H HA 0.645 5.202 4.556 0.001 0.000 0.343 56 H C 0.146 175.497 175.328 0.038 0.000 1.086 56 H CA -0.172 55.923 56.048 0.079 0.000 1.198 56 H CB 2.392 32.252 29.762 0.163 0.000 1.490 56 H HN 0.833 nan 8.280 nan 0.000 0.504 57 G N 2.730 111.562 108.800 0.054 0.000 2.542 57 G HA2 0.507 4.467 3.960 0.001 0.000 0.311 57 G HA3 0.507 4.467 3.960 0.001 0.000 0.311 57 G C -0.860 173.998 174.900 -0.070 0.000 1.298 57 G CA -0.678 44.413 45.100 -0.015 0.000 0.973 57 G HN 0.423 nan 8.290 nan 0.000 0.487 58 L N 2.185 123.385 121.223 -0.037 0.000 2.289 58 L HA 0.629 4.969 4.340 0.001 0.000 0.285 58 L C 0.175 177.001 176.870 -0.074 0.000 1.049 58 L CA -0.778 54.027 54.840 -0.059 0.000 0.804 58 L CB 1.365 43.443 42.059 0.031 0.000 1.195 58 L HN 0.549 nan 8.230 nan 0.000 0.428 59 I N -0.420 120.078 120.570 -0.120 0.000 3.002 59 I HA 0.615 4.785 4.170 0.001 0.000 0.310 59 I C -0.679 175.468 176.117 0.050 0.000 1.087 59 I CA -1.117 60.129 61.300 -0.090 0.000 1.017 59 I CB 2.198 40.064 38.000 -0.223 0.000 1.226 59 I HN 0.539 nan 8.210 nan 0.000 0.443 60 R N 2.287 122.845 120.500 0.096 0.000 2.486 60 R HA 0.438 4.778 4.340 0.001 0.000 0.286 60 R C -0.247 176.207 176.300 0.257 0.000 0.999 60 R CA -0.962 55.246 56.100 0.180 0.000 0.993 60 R CB 1.242 31.616 30.300 0.124 0.000 1.084 60 R HN 0.543 nan 8.270 nan 0.000 0.487 61 R N 1.588 122.252 120.500 0.274 0.000 2.491 61 R HA 0.134 4.474 4.340 0.001 0.000 0.283 61 R C -0.824 175.542 176.300 0.110 0.000 1.072 61 R CA 0.478 56.694 56.100 0.192 0.000 1.048 61 R CB 1.153 31.398 30.300 -0.093 0.000 0.983 61 R HN 0.609 nan 8.270 nan 0.000 0.450 62 S N 0.856 116.620 115.700 0.107 0.000 2.549 62 S HA 0.172 4.642 4.470 0.001 0.000 0.280 62 S C 0.821 175.457 174.600 0.060 0.000 1.109 62 S CA -0.205 58.035 58.200 0.066 0.000 0.905 62 S CB 1.466 64.702 63.200 0.060 0.000 1.081 62 S HN 0.642 nan 8.310 nan 0.000 0.477 63 S N 2.899 118.623 115.700 0.041 0.000 2.515 63 S HA 0.130 4.600 4.470 0.001 0.000 0.231 63 S C 0.566 175.200 174.600 0.056 0.000 0.987 63 S CA 0.327 58.550 58.200 0.038 0.000 0.936 63 S CB -0.413 62.800 63.200 0.023 0.000 0.766 63 S HN 0.610 nan 8.310 nan 0.000 0.528 64 N N 0.134 118.877 118.700 0.072 0.000 2.469 64 N HA 0.393 5.133 4.740 0.001 0.000 0.286 64 N C -1.290 174.319 175.510 0.166 0.000 1.275 64 N CA -0.752 52.362 53.050 0.106 0.000 0.790 64 N CB 0.947 39.486 38.487 0.085 0.000 1.446 64 N HN 0.200 nan 8.380 nan 0.000 0.501 65 F N 2.776 122.733 119.950 0.011 0.000 2.608 65 F HA 0.039 4.566 4.527 0.001 0.000 0.380 65 F C 1.176 176.977 175.800 0.002 0.000 1.083 65 F CA -0.072 57.932 58.000 0.006 0.000 1.266 65 F CB 0.117 39.119 39.000 0.004 0.000 1.076 65 F HN 0.481 nan 8.300 nan 0.000 0.574 66 N N 2.020 120.556 118.700 -0.273 0.000 2.167 66 N HA -0.023 4.717 4.740 0.001 0.000 0.234 66 N C -0.002 175.241 175.510 -0.444 0.000 1.312 66 N CA 0.508 53.362 53.050 -0.326 0.000 0.861 66 N CB -0.342 38.078 38.487 -0.112 0.000 1.217 66 N HN 0.515 nan 8.380 nan 0.000 0.504 67 T N -2.306 111.811 114.554 -0.727 0.000 3.266 67 T HA 0.244 4.594 4.350 0.001 0.000 0.278 67 T C 0.882 175.273 174.700 -0.515 0.000 1.010 67 T CA -0.250 61.567 62.100 -0.471 0.000 0.909 67 T CB 0.561 69.283 68.868 -0.243 0.000 1.122 67 T HN -0.188 nan 8.240 nan 0.000 0.536 68 Q N 1.575 120.914 119.800 -0.767 0.000 2.152 68 Q HA -0.010 4.330 4.340 0.001 0.000 0.206 68 Q C 2.353 178.291 176.000 -0.102 0.000 0.985 68 Q CA 1.651 57.220 55.803 -0.391 0.000 0.863 68 Q CB -0.263 28.291 28.738 -0.307 0.000 0.904 68 Q HN 0.538 nan 8.270 nan 0.000 0.422 69 R N 0.002 120.430 120.500 -0.121 0.000 2.193 69 R HA 0.080 4.420 4.340 0.001 0.000 0.213 69 R C 1.658 177.979 176.300 0.034 0.000 1.055 69 R CA 1.162 57.234 56.100 -0.047 0.000 0.995 69 R CB 0.032 30.277 30.300 -0.092 0.000 0.893 69 R HN 0.448 nan 8.270 nan 0.000 0.459 70 I N -3.392 117.153 120.570 -0.041 0.000 4.081 70 I HA 0.138 4.309 4.170 0.001 0.000 0.333 70 I C 1.332 177.392 176.117 -0.095 0.000 1.413 70 I CA -0.125 61.101 61.300 -0.123 0.000 1.110 70 I CB 0.004 37.907 38.000 -0.162 0.000 1.082 70 I HN -0.018 nan 8.210 nan 0.000 0.402 71 N N 2.937 121.680 118.700 0.072 0.000 2.069 71 N HA -0.287 4.453 4.740 0.001 0.000 0.191 71 N C 2.020 177.609 175.510 0.131 0.000 1.031 71 N CA 2.168 55.316 53.050 0.162 0.000 0.852 71 N CB -0.263 38.403 38.487 0.298 0.000 1.018 71 N HN 0.667 nan 8.380 nan 0.000 0.423 72 H N 0.307 119.408 119.070 0.051 0.000 2.489 72 H HA -0.060 4.497 4.556 0.001 0.000 0.295 72 H C 1.961 177.298 175.328 0.015 0.000 1.082 72 H CA 0.886 56.949 56.048 0.026 0.000 1.295 72 H CB -0.513 29.251 29.762 0.003 0.000 1.380 72 H HN 0.392 nan 8.280 nan 0.000 0.548 73 I N -0.443 119.813 120.570 -0.523 0.000 2.494 73 I HA -0.149 4.022 4.170 0.001 0.000 0.250 73 I C 2.515 178.560 176.117 -0.121 0.000 1.112 73 I CA 0.652 61.743 61.300 -0.349 0.000 1.438 73 I CB -0.459 37.296 38.000 -0.409 0.000 1.111 73 I HN 0.039 nan 8.210 nan 0.000 0.431 74 Y N 1.729 121.914 120.300 -0.191 0.000 2.242 74 Y HA -0.237 4.314 4.550 0.001 0.000 0.291 74 Y C 2.611 178.458 175.900 -0.089 0.000 1.137 74 Y CA 1.920 59.941 58.100 -0.132 0.000 1.181 74 Y CB 0.038 38.431 38.460 -0.111 0.000 0.989 74 Y HN 0.128 nan 8.280 nan 0.000 0.527 75 I N -0.203 120.359 120.570 -0.014 0.000 2.928 75 I HA 0.055 4.225 4.170 0.001 0.000 0.266 75 I C 1.125 177.191 176.117 -0.086 0.000 1.234 75 I CA 1.342 62.606 61.300 -0.059 0.000 1.483 75 I CB -2.085 35.931 38.000 0.028 0.000 1.097 75 I HN 0.371 nan 8.210 nan 0.000 0.455 83 A N -0.708 122.049 122.820 -0.105 0.000 2.643 83 A HA 0.508 4.828 4.320 0.001 0.000 0.134 83 A C 0.510 178.042 177.584 -0.086 0.000 1.483 83 A CA 0.601 52.586 52.037 -0.086 0.000 2.373 83 A CB -0.514 18.420 19.000 -0.110 0.000 2.418 83 A HN 0.372 nan 8.150 nan 0.000 1.040 84 L N -0.064 121.096 121.223 -0.105 0.000 2.554 84 L HA 0.452 4.792 4.340 0.001 0.000 0.225 84 L C 0.616 177.401 176.870 -0.142 0.000 1.104 84 L CA 0.610 55.391 54.840 -0.099 0.000 0.866 84 L CB 0.571 42.587 42.059 -0.072 0.000 1.047 84 L HN 0.594 nan 8.230 nan 0.000 0.468 85 M N 1.184 120.694 119.600 -0.151 0.000 2.067 85 M HA 0.390 4.870 4.480 0.001 0.000 0.286 85 M C -0.722 175.523 176.300 -0.091 0.000 0.922 85 M CA -0.201 55.017 55.300 -0.136 0.000 0.937 85 M CB 1.125 33.690 32.600 -0.057 0.000 1.550 85 M HN -0.149 nan 8.290 nan 0.000 0.433 86 K N 4.550 124.806 120.400 -0.239 0.000 2.203 86 K HA 0.904 5.224 4.320 0.001 0.000 0.251 86 K C -1.724 174.637 176.600 -0.400 0.000 0.944 86 K CA -0.507 55.647 56.287 -0.221 0.000 0.829 86 K CB 1.683 34.068 32.500 -0.192 0.000 1.125 86 K HN 0.804 nan 8.250 nan 0.000 0.430 87 L N 3.019 123.888 121.223 -0.591 0.000 2.365 87 L HA 0.570 4.910 4.340 0.001 0.000 0.273 87 L C -0.530 175.721 176.870 -1.031 0.000 1.000 87 L CA -1.207 53.209 54.840 -0.707 0.000 0.819 87 L CB 1.940 43.612 42.059 -0.646 0.000 1.284 87 L HN 0.781 nan 8.230 nan 0.000 0.418 88 H N 1.782 120.500 119.070 -0.587 0.000 2.717 88 H HA 0.312 4.868 4.556 0.001 0.000 0.366 88 H C -1.261 173.727 175.328 -0.567 0.000 1.132 88 H CA -0.641 54.901 56.048 -0.843 0.000 1.180 88 H CB 1.828 30.532 29.762 -1.763 0.000 1.678 88 H HN 0.404 nan 8.280 nan 0.000 0.537 89 Y N 0.968 121.223 120.300 -0.075 0.000 2.377 89 Y HA 0.420 4.971 4.550 0.001 0.000 0.330 89 Y C 0.696 176.719 175.900 0.205 0.000 1.108 89 Y CA 0.213 58.355 58.100 0.071 0.000 1.308 89 Y CB 0.829 39.364 38.460 0.125 0.000 1.216 89 Y HN 0.746 nan 8.280 nan 0.000 0.518 90 A N 2.430 125.438 122.820 0.314 0.000 2.511 90 A HA 0.595 4.916 4.320 0.001 0.000 0.293 90 A C -1.944 175.760 177.584 0.200 0.000 1.098 90 A CA -0.752 51.456 52.037 0.286 0.000 0.643 90 A CB 1.984 21.164 19.000 0.300 0.000 1.302 90 A HN 0.576 nan 8.150 nan 0.000 0.446 91 D N -0.532 119.968 120.400 0.167 0.000 2.927 91 D HA 0.339 4.980 4.640 0.001 0.000 0.219 91 D C -0.358 176.003 176.300 0.102 0.000 1.248 91 D CA -0.469 53.611 54.000 0.133 0.000 0.861 91 D CB 1.963 42.843 40.800 0.133 0.000 1.677 91 D HN 0.255 nan 8.370 nan 0.000 0.511 92 L N 2.403 123.674 121.223 0.079 0.000 2.549 92 L HA -0.053 4.287 4.340 0.001 0.000 0.229 92 L C 2.301 179.182 176.870 0.018 0.000 1.158 92 L CA 1.652 56.520 54.840 0.046 0.000 0.842 92 L CB -0.330 41.746 42.059 0.028 0.000 0.952 92 L HN 0.581 nan 8.230 nan 0.000 0.452 93 T N -5.750 108.820 114.554 0.027 0.000 3.086 93 T HA 0.065 4.415 4.350 0.001 0.000 0.250 93 T C 0.563 175.283 174.700 0.033 0.000 1.074 93 T CA -0.225 61.882 62.100 0.012 0.000 0.988 93 T CB -0.098 68.784 68.868 0.023 0.000 0.988 93 T HN 0.047 nan 8.240 nan 0.000 0.530 94 D N 0.929 121.359 120.400 0.049 0.000 2.462 94 D HA 0.613 5.253 4.640 0.001 0.000 0.249 94 D C 1.147 177.473 176.300 0.044 0.000 1.117 94 D CA -0.444 53.586 54.000 0.050 0.000 0.900 94 D CB 1.193 42.037 40.800 0.072 0.000 1.039 94 D HN 0.132 nan 8.370 nan 0.000 0.516 95 A N 2.476 125.310 122.820 0.023 0.000 1.978 95 A HA -0.142 4.178 4.320 0.001 0.000 0.220 95 A C 2.114 179.704 177.584 0.010 0.000 1.170 95 A CA 1.487 53.532 52.037 0.013 0.000 0.636 95 A CB -0.080 18.919 19.000 -0.003 0.000 0.810 95 A HN 0.510 nan 8.150 nan 0.000 0.448 96 S N 0.331 116.035 115.700 0.005 0.000 2.368 96 S HA -0.157 4.313 4.470 0.001 0.000 0.224 96 S C 2.367 176.953 174.600 -0.024 0.000 1.029 96 S CA 1.599 59.789 58.200 -0.017 0.000 0.988 96 S CB -0.470 62.718 63.200 -0.020 0.000 0.838 96 S HN 0.934 nan 8.310 nan 0.000 0.462 97 S N 2.180 117.896 115.700 0.026 0.000 2.400 97 S HA -0.030 4.441 4.470 0.001 0.000 0.232 97 S C 1.803 176.480 174.600 0.130 0.000 1.025 97 S CA 0.881 59.130 58.200 0.082 0.000 0.993 97 S CB -0.720 62.589 63.200 0.181 0.000 0.808 97 S HN 0.434 nan 8.310 nan 0.000 0.478 98 L N 0.497 121.781 121.223 0.102 0.000 2.023 98 L HA 0.075 4.415 4.340 0.001 0.000 0.205 98 L C 3.071 179.972 176.870 0.052 0.000 1.073 98 L CA 1.436 56.345 54.840 0.115 0.000 0.745 98 L CB -0.587 41.523 42.059 0.084 0.000 0.900 98 L HN 0.288 nan 8.230 nan 0.000 0.435 99 R N 0.961 121.460 120.500 -0.002 0.000 2.091 99 R HA -0.192 4.148 4.340 0.001 0.000 0.238 99 R C 2.347 178.580 176.300 -0.111 0.000 1.136 99 R CA 1.659 57.735 56.100 -0.040 0.000 0.959 99 R CB -0.528 29.753 30.300 -0.032 0.000 0.856 99 R HN 0.207 nan 8.270 nan 0.000 0.437 100 R N -0.887 119.503 120.500 -0.183 0.000 2.094 100 R HA -0.183 4.157 4.340 0.001 0.000 0.239 100 R C 1.896 177.910 176.300 -0.478 0.000 1.137 100 R CA 2.251 58.124 56.100 -0.377 0.000 0.943 100 R CB -0.667 29.308 30.300 -0.542 0.000 0.850 100 R HN 0.408 nan 8.270 nan 0.000 0.433 101 W N 0.260 121.489 121.300 -0.118 0.000 2.519 101 W HA 0.084 4.745 4.660 0.001 0.000 0.266 101 W C 1.933 178.313 176.519 -0.231 0.000 1.253 101 W CA -0.028 57.193 57.345 -0.207 0.000 1.274 101 W CB 0.092 29.437 29.460 -0.192 0.000 1.114 101 W HN 0.107 nan 8.180 nan 0.000 0.596 102 I N 0.032 120.578 120.570 -0.041 0.000 2.353 102 I HA -0.247 3.923 4.170 0.001 0.000 0.248 102 I C 1.792 177.672 176.117 -0.395 0.000 1.119 102 I CA 1.186 62.364 61.300 -0.204 0.000 1.417 102 I CB -0.434 37.434 38.000 -0.221 0.000 1.078 102 I HN -0.118 nan 8.210 nan 0.000 0.421 103 D N 0.582 120.814 120.400 -0.280 0.000 2.117 103 D HA -0.115 4.525 4.640 0.001 0.000 0.198 103 D C 2.356 178.591 176.300 -0.108 0.000 0.982 103 D CA 1.108 55.005 54.000 -0.171 0.000 0.828 103 D CB -0.159 40.588 40.800 -0.088 0.000 0.967 103 D HN 0.123 nan 8.370 nan 0.000 0.464 104 V N 1.070 120.906 119.914 -0.130 0.000 2.358 104 V HA -0.157 3.963 4.120 0.001 0.000 0.246 104 V C 2.435 178.494 176.094 -0.059 0.000 1.047 104 V CA 1.067 63.322 62.300 -0.074 0.000 1.035 104 V CB -0.224 31.558 31.823 -0.068 0.000 0.658 104 V HN 0.170 nan 8.190 nan 0.000 0.452 105 I N -1.045 119.456 120.570 -0.114 0.000 2.480 105 I HA -0.048 4.122 4.170 0.001 0.000 0.251 105 I C 0.977 177.037 176.117 -0.095 0.000 1.124 105 I CA 0.429 61.602 61.300 -0.212 0.000 1.444 105 I CB -0.223 37.570 38.000 -0.345 0.000 1.098 105 I HN 0.237 nan 8.210 nan 0.000 0.428 106 K N 0.625 120.979 120.400 -0.077 0.000 3.419 106 K HA -0.142 4.178 4.320 0.001 0.000 0.272 106 K C -2.293 174.349 176.600 0.069 0.000 0.973 106 K CA -0.230 56.082 56.287 0.041 0.000 0.749 106 K CB -1.500 31.058 32.500 0.097 0.000 1.403 106 K HN 0.318 nan 8.250 nan 0.000 0.456 107 P HA 0.015 nan 4.420 nan 0.000 0.272 107 P C -0.193 177.186 177.300 0.131 0.000 1.230 107 P CA -0.003 63.162 63.100 0.109 0.000 0.788 107 P CB 0.768 32.535 31.700 0.112 0.000 0.949 108 D N 0.304 120.789 120.400 0.142 0.000 2.262 108 D HA 0.044 4.684 4.640 0.001 0.000 0.212 108 D C 0.177 176.548 176.300 0.119 0.000 0.964 108 D CA 1.105 55.173 54.000 0.114 0.000 0.875 108 D CB 0.675 41.528 40.800 0.088 0.000 0.996 108 D HN 0.534 nan 8.370 nan 0.000 0.497 109 E N 0.394 120.701 120.200 0.177 0.000 2.248 109 E HA 0.497 4.848 4.350 0.001 0.000 0.267 109 E C -1.154 175.498 176.600 0.086 0.000 0.877 109 E CA -0.593 55.873 56.400 0.110 0.000 0.759 109 E CB 3.459 33.297 29.700 0.231 0.000 1.182 109 E HN -0.256 nan 8.360 nan 0.000 0.418 110 V N 3.150 123.008 119.914 -0.093 0.000 2.487 110 V HA 0.319 4.439 4.120 0.001 0.000 0.298 110 V C -1.398 174.474 176.094 -0.368 0.000 1.028 110 V CA -0.766 61.484 62.300 -0.083 0.000 0.860 110 V CB 0.818 32.646 31.823 0.009 0.000 0.991 110 V HN 0.609 nan 8.190 nan 0.000 0.427 111 Y N 2.924 123.190 120.300 -0.057 0.000 2.388 111 Y HA 0.402 4.952 4.550 0.001 0.000 0.328 111 Y C 0.436 176.307 175.900 -0.049 0.000 0.963 111 Y CA -0.584 57.510 58.100 -0.010 0.000 1.240 111 Y CB 1.285 39.759 38.460 0.023 0.000 1.118 111 Y HN 0.655 nan 8.280 nan 0.000 0.484 112 N N 4.401 123.070 118.700 -0.052 0.000 2.602 112 N HA 0.234 4.975 4.740 0.001 0.000 0.238 112 N C -0.220 175.340 175.510 0.084 0.000 1.084 112 N CA 0.044 53.079 53.050 -0.024 0.000 0.952 112 N CB 0.323 38.744 38.487 -0.109 0.000 1.244 112 N HN 0.729 nan 8.380 nan 0.000 0.512 113 L N 1.160 122.457 121.223 0.123 0.000 2.664 113 L HA 0.456 4.797 4.340 0.001 0.000 0.233 113 L C 0.858 177.790 176.870 0.103 0.000 1.113 113 L CA -0.438 54.483 54.840 0.136 0.000 0.896 113 L CB -0.126 42.015 42.059 0.137 0.000 1.163 113 L HN 0.402 nan 8.230 nan 0.000 0.497 114 A N 1.383 124.255 122.820 0.086 0.000 2.520 114 A HA 0.583 4.903 4.320 0.001 0.000 0.245 114 A C 0.331 177.970 177.584 0.091 0.000 1.072 114 A CA 0.685 52.772 52.037 0.084 0.000 0.761 114 A CB -0.030 19.015 19.000 0.075 0.000 1.004 114 A HN 0.366 nan 8.150 nan 0.000 0.499 115 A N 1.914 124.802 122.820 0.113 0.000 2.581 115 A HA 0.526 4.847 4.320 0.001 0.000 0.294 115 A C -0.794 176.898 177.584 0.179 0.000 1.035 115 A CA -0.553 51.568 52.037 0.140 0.000 0.684 115 A CB 0.687 19.797 19.000 0.182 0.000 1.282 115 A HN 0.839 nan 8.150 nan 0.000 0.417 116 Q N 1.483 121.406 119.800 0.205 0.000 2.423 116 Q HA 0.268 4.608 4.340 0.001 0.000 0.235 116 Q C 0.865 176.998 176.000 0.223 0.000 1.100 116 Q CA 0.627 56.574 55.803 0.240 0.000 0.908 116 Q CB 0.522 29.440 28.738 0.300 0.000 1.312 116 Q HN 1.077 nan 8.270 nan 0.000 0.497 117 S N 2.335 118.135 115.700 0.167 0.000 2.593 117 S HA 0.034 4.505 4.470 0.001 0.000 0.217 117 S C 0.582 175.086 174.600 -0.160 0.000 0.966 117 S CA -0.117 58.088 58.200 0.009 0.000 0.914 117 S CB 0.014 63.277 63.200 0.105 0.000 0.776 117 S HN 0.617 nan 8.310 nan 0.000 0.523 118 H N 1.631 120.645 119.070 -0.093 0.000 2.668 118 H HA 0.362 4.918 4.556 0.000 0.000 0.303 118 H C 1.101 176.314 175.328 -0.192 0.000 1.074 118 H CA -0.083 55.868 56.048 -0.160 0.000 1.406 118 H CB 1.573 31.174 29.762 -0.267 0.000 1.442 118 H HN 0.018 nan 8.280 nan 0.000 0.482 119 V N 5.207 124.933 119.914 -0.315 0.000 2.295 119 V HA -0.297 3.824 4.120 0.001 0.000 0.246 119 V C 2.548 178.781 176.094 0.232 0.000 1.049 119 V CA 2.143 64.388 62.300 -0.092 0.000 1.024 119 V CB -0.910 30.878 31.823 -0.059 0.000 0.648 119 V HN 0.864 nan 8.190 nan 0.000 0.447 120 A N -0.292 122.765 122.820 0.395 0.000 1.902 120 A HA -0.162 4.159 4.320 0.001 0.000 0.217 120 A C 2.362 180.186 177.584 0.400 0.000 1.181 120 A CA 2.042 54.368 52.037 0.482 0.000 0.623 120 A CB -0.697 18.541 19.000 0.396 0.000 0.818 120 A HN 0.351 nan 8.150 nan 0.000 0.443 121 V N 1.143 121.238 119.914 0.301 0.000 2.490 121 V HA -0.240 3.880 4.120 0.001 0.000 0.250 121 V C 2.937 179.125 176.094 0.156 0.000 1.061 121 V CA 2.228 64.609 62.300 0.135 0.000 1.064 121 V CB -0.955 30.886 31.823 0.031 0.000 0.670 121 V HN 0.835 nan 8.190 nan 0.000 0.461 122 S N -0.078 115.706 115.700 0.139 0.000 2.419 122 S HA -0.185 4.285 4.470 0.001 0.000 0.233 122 S C 1.825 176.418 174.600 -0.013 0.000 1.016 122 S CA 1.430 59.658 58.200 0.047 0.000 0.974 122 S CB -0.769 62.424 63.200 -0.012 0.000 0.786 122 S HN 0.520 nan 8.310 nan 0.000 0.492 123 F N 2.245 122.256 119.950 0.102 0.000 2.325 123 F HA 0.121 4.648 4.527 0.000 0.000 0.299 123 F C 2.701 178.542 175.800 0.068 0.000 1.090 123 F CA 1.090 59.139 58.000 0.083 0.000 1.392 123 F CB -0.161 38.886 39.000 0.079 0.000 1.053 123 F HN 0.299 nan 8.300 nan 0.000 0.521 124 E N 0.478 120.816 120.200 0.231 0.000 2.190 124 E HA 0.032 4.382 4.350 0.001 0.000 0.191 124 E C 0.883 177.545 176.600 0.105 0.000 0.978 124 E CA 0.838 57.322 56.400 0.141 0.000 0.839 124 E CB 0.091 29.850 29.700 0.099 0.000 0.787 124 E HN 0.463 nan 8.360 nan 0.000 0.473 125 I N -1.689 118.947 120.570 0.109 0.000 2.925 125 I HA 0.270 4.441 4.170 0.001 0.000 0.296 125 I C -2.242 173.954 176.117 0.132 0.000 1.413 125 I CA -1.989 59.381 61.300 0.116 0.000 0.932 125 I CB 1.169 39.239 38.000 0.117 0.000 1.873 125 I HN -0.250 nan 8.210 nan 0.000 0.619 126 P HA -0.148 nan 4.420 nan 0.000 0.216 126 P C 0.743 178.079 177.300 0.061 0.000 1.153 126 P CA 1.405 64.536 63.100 0.051 0.000 0.848 126 P CB 0.357 32.077 31.700 0.032 0.000 0.787 127 D N -0.745 119.702 120.400 0.079 0.000 2.092 127 D HA -0.206 4.435 4.640 0.001 0.000 0.193 127 D C 2.157 178.508 176.300 0.084 0.000 0.994 127 D CA 1.222 55.266 54.000 0.072 0.000 0.828 127 D CB -1.036 39.812 40.800 0.079 0.000 0.963 127 D HN 0.202 nan 8.370 nan 0.000 0.450 128 Y N 2.085 122.404 120.300 0.031 0.000 2.145 128 Y HA -0.234 4.316 4.550 0.000 0.000 0.286 128 Y C 2.464 178.389 175.900 0.042 0.000 1.145 128 Y CA 1.922 60.043 58.100 0.036 0.000 1.148 128 Y CB -0.550 37.931 38.460 0.036 0.000 0.981 128 Y HN -0.137 nan 8.280 nan 0.000 0.507 129 T N 0.775 115.376 114.554 0.079 0.000 2.684 129 T HA -0.254 4.097 4.350 0.001 0.000 0.267 129 T C 2.101 176.755 174.700 -0.076 0.000 1.036 129 T CA 1.705 63.817 62.100 0.019 0.000 1.148 129 T CB -0.844 68.093 68.868 0.115 0.000 0.863 129 T HN 0.518 nan 8.240 nan 0.000 0.436 130 A N 1.421 124.210 122.820 -0.052 0.000 1.902 130 A HA -0.146 4.175 4.320 0.001 0.000 0.217 130 A C 2.127 179.667 177.584 -0.073 0.000 1.181 130 A CA 2.016 54.021 52.037 -0.052 0.000 0.623 130 A CB -0.833 18.153 19.000 -0.023 0.000 0.818 130 A HN 0.475 nan 8.150 nan 0.000 0.443 131 D N -0.766 119.564 120.400 -0.116 0.000 2.178 131 D HA -0.100 4.540 4.640 0.001 0.000 0.201 131 D C 1.730 177.927 176.300 -0.172 0.000 0.980 131 D CA 1.482 55.406 54.000 -0.128 0.000 0.842 131 D CB 0.059 40.776 40.800 -0.139 0.000 0.948 131 D HN 0.189 nan 8.370 nan 0.000 0.472 132 V N -0.750 118.998 119.914 -0.277 0.000 2.426 132 V HA -0.067 4.054 4.120 0.001 0.000 0.242 132 V C 2.439 178.478 176.094 -0.092 0.000 1.036 132 V CA 0.786 62.953 62.300 -0.222 0.000 1.044 132 V CB 0.064 31.673 31.823 -0.356 0.000 0.688 132 V HN 0.072 nan 8.190 nan 0.000 0.462 133 V N 0.065 119.933 119.914 -0.078 0.000 2.488 133 V HA -0.042 4.079 4.120 0.001 0.000 0.246 133 V C 2.306 178.373 176.094 -0.044 0.000 1.046 133 V CA 1.827 64.096 62.300 -0.051 0.000 1.053 133 V CB -0.537 31.240 31.823 -0.077 0.000 0.679 133 V HN 0.512 nan 8.190 nan 0.000 0.458 134 A N -0.188 122.620 122.820 -0.019 0.000 1.982 134 A HA -0.014 4.306 4.320 0.001 0.000 0.217 134 A C 2.305 179.991 177.584 0.171 0.000 1.457 134 A CA 1.368 53.454 52.037 0.082 0.000 0.654 134 A CB -1.021 18.021 19.000 0.071 0.000 1.150 134 A HN 0.359 nan 8.150 nan 0.000 0.509 135 T N 0.448 115.056 114.554 0.089 0.000 2.833 135 T HA -0.048 4.303 4.350 0.001 0.000 0.269 135 T C 1.865 176.537 174.700 -0.047 0.000 1.054 135 T CA 1.456 63.553 62.100 -0.005 0.000 1.135 135 T CB -0.604 68.250 68.868 -0.024 0.000 0.869 135 T HN 0.571 nan 8.240 nan 0.000 0.466 136 G N 1.191 109.973 108.800 -0.030 0.000 2.440 136 G HA2 -0.074 3.886 3.960 0.001 0.000 0.218 136 G HA3 -0.074 3.886 3.960 0.001 0.000 0.218 136 G C 1.812 176.710 174.900 -0.004 0.000 1.154 136 G CA 0.852 45.937 45.100 -0.025 0.000 0.767 136 G HN 0.589 nan 8.290 nan 0.000 0.552 137 A N 0.201 123.034 122.820 0.021 0.000 1.930 137 A HA 0.114 4.435 4.320 0.001 0.000 0.217 137 A C 2.317 179.877 177.584 -0.039 0.000 1.175 137 A CA 1.584 53.653 52.037 0.053 0.000 0.627 137 A CB -0.342 18.711 19.000 0.088 0.000 0.815 137 A HN 0.421 nan 8.150 nan 0.000 0.443 138 L N -0.089 121.057 121.223 -0.129 0.000 2.093 138 L HA -0.061 4.279 4.340 0.001 0.000 0.208 138 L C 2.378 179.081 176.870 -0.278 0.000 1.085 138 L CA 1.687 56.307 54.840 -0.366 0.000 0.755 138 L CB -0.611 41.050 42.059 -0.663 0.000 0.904 138 L HN 0.332 nan 8.230 nan 0.000 0.435 139 R N -1.023 119.385 120.500 -0.154 0.000 2.091 139 R HA -0.181 4.160 4.340 0.001 0.000 0.238 139 R C 2.155 178.417 176.300 -0.062 0.000 1.136 139 R CA 1.638 57.683 56.100 -0.091 0.000 0.959 139 R CB -0.723 29.551 30.300 -0.043 0.000 0.856 139 R HN 0.305 nan 8.270 nan 0.000 0.437 140 L N 1.119 122.328 121.223 -0.024 0.000 2.005 140 L HA -0.124 4.216 4.340 0.001 0.000 0.207 140 L C 2.085 178.947 176.870 -0.014 0.000 1.072 140 L CA 1.549 56.424 54.840 0.058 0.000 0.744 140 L CB -0.492 41.678 42.059 0.185 0.000 0.895 140 L HN 0.120 nan 8.230 nan 0.000 0.433 141 L N -0.548 120.541 121.223 -0.224 0.000 1.990 141 L HA -0.266 4.074 4.340 0.001 0.000 0.213 141 L C 2.600 179.277 176.870 -0.322 0.000 1.072 141 L CA 1.800 56.304 54.840 -0.559 0.000 0.755 141 L CB -0.633 40.810 42.059 -1.026 0.000 0.889 141 L HN 0.350 nan 8.230 nan 0.000 0.432 142 E N 0.163 120.208 120.200 -0.259 0.000 2.150 142 E HA -0.175 4.175 4.350 0.001 0.000 0.193 142 E C 1.999 178.609 176.600 0.017 0.000 0.985 142 E CA 1.336 57.741 56.400 0.007 0.000 0.814 142 E CB -0.046 29.654 29.700 0.001 0.000 0.752 142 E HN 0.397 nan 8.360 nan 0.000 0.466 143 A N -0.149 122.669 122.820 -0.002 0.000 1.929 143 A HA -0.060 4.260 4.320 0.001 0.000 0.216 143 A C 2.434 180.059 177.584 0.069 0.000 1.176 143 A CA 1.343 53.397 52.037 0.028 0.000 0.628 143 A CB -0.522 18.494 19.000 0.027 0.000 0.816 143 A HN 0.192 nan 8.150 nan 0.000 0.444 144 V N -0.032 119.927 119.914 0.075 0.000 2.453 144 V HA -0.194 3.927 4.120 0.001 0.000 0.247 144 V C 2.624 178.791 176.094 0.121 0.000 1.048 144 V CA 2.081 64.460 62.300 0.132 0.000 1.049 144 V CB -0.736 31.176 31.823 0.149 0.000 0.672 144 V HN 0.633 nan 8.190 nan 0.000 0.457 145 R N 0.102 120.644 120.500 0.071 0.000 2.066 145 R HA -0.144 4.196 4.340 0.001 0.000 0.232 145 R C 2.497 178.774 176.300 -0.039 0.000 1.131 145 R CA 1.921 58.021 56.100 0.000 0.000 0.955 145 R CB -0.329 29.939 30.300 -0.053 0.000 0.851 145 R HN 0.493 nan 8.270 nan 0.000 0.432 146 S N -0.241 115.452 115.700 -0.012 0.000 2.383 146 S HA -0.197 4.273 4.470 0.001 0.000 0.229 146 S C 1.609 176.222 174.600 0.020 0.000 1.030 146 S CA 1.629 59.819 58.200 -0.017 0.000 1.002 146 S CB -0.491 62.709 63.200 -0.000 0.000 0.829 146 S HN 0.560 nan 8.310 nan 0.000 0.467 147 H N 1.909 120.966 119.070 -0.022 0.000 2.299 147 H HA -0.088 4.468 4.556 0.001 0.000 0.302 147 H C 2.386 177.708 175.328 -0.010 0.000 1.078 147 H CA 2.443 58.484 56.048 -0.011 0.000 1.323 147 H CB -0.849 28.918 29.762 0.007 0.000 1.381 147 H HN 0.429 nan 8.280 nan 0.000 0.498 148 T N -0.976 113.484 114.554 -0.156 0.000 2.803 148 T HA -0.124 4.226 4.350 0.001 0.000 0.269 148 T C 2.061 176.665 174.700 -0.161 0.000 1.052 148 T CA 1.469 63.451 62.100 -0.196 0.000 1.136 148 T CB -0.321 68.525 68.868 -0.038 0.000 0.864 148 T HN 0.247 nan 8.240 nan 0.000 0.467 149 I N 2.068 122.567 120.570 -0.119 0.000 2.333 149 I HA 0.024 4.194 4.170 0.001 0.000 0.246 149 I C 2.369 178.428 176.117 -0.096 0.000 1.106 149 I CA 1.315 62.556 61.300 -0.098 0.000 1.411 149 I CB -1.233 36.708 38.000 -0.098 0.000 1.082 149 I HN 0.316 nan 8.210 nan 0.000 0.420 150 D N 0.654 120.995 120.400 -0.099 0.000 2.219 150 D HA -0.138 4.503 4.640 0.001 0.000 0.205 150 D C 2.063 178.305 176.300 -0.097 0.000 0.970 150 D CA 1.420 55.374 54.000 -0.078 0.000 0.851 150 D CB 0.308 41.080 40.800 -0.046 0.000 0.943 150 D HN 0.285 nan 8.370 nan 0.000 0.488 151 S N -2.188 113.408 115.700 -0.174 0.000 2.540 151 S HA 0.332 4.802 4.470 0.001 0.000 0.222 151 S C 1.751 176.262 174.600 -0.148 0.000 1.008 151 S CA 0.421 58.517 58.200 -0.173 0.000 0.939 151 S CB 0.570 63.608 63.200 -0.270 0.000 0.865 151 S HN 0.360 nan 8.310 nan 0.000 0.499 152 G N 1.831 110.543 108.800 -0.146 0.000 2.155 152 G HA2 -0.281 3.680 3.960 0.001 0.000 0.257 152 G HA3 -0.281 3.680 3.960 0.001 0.000 0.257 152 G C 0.199 175.045 174.900 -0.089 0.000 0.983 152 G CA 0.296 45.340 45.100 -0.094 0.000 0.676 152 G HN 0.603 nan 8.290 nan 0.000 0.528 153 R N -0.317 120.096 120.500 -0.145 0.000 2.580 153 R HA 0.595 4.936 4.340 0.001 0.000 0.267 153 R C -0.156 176.124 176.300 -0.034 0.000 1.125 153 R CA 0.181 56.232 56.100 -0.082 0.000 1.188 153 R CB 0.493 30.744 30.300 -0.082 0.000 1.155 153 R HN 0.160 nan 8.270 nan 0.000 0.586 154 T N 0.800 115.364 114.554 0.017 0.000 2.841 154 T HA 0.466 4.817 4.350 0.001 0.000 0.283 154 T C -0.885 173.860 174.700 0.074 0.000 1.000 154 T CA -0.602 61.523 62.100 0.043 0.000 0.977 154 T CB 1.749 70.635 68.868 0.031 0.000 0.979 154 T HN 0.155 nan 8.240 nan 0.000 0.446 155 V N 3.281 123.256 119.914 0.102 0.000 2.760 155 V HA 0.481 4.601 4.120 0.001 0.000 0.309 155 V C -0.500 175.672 176.094 0.130 0.000 1.077 155 V CA -1.084 61.291 62.300 0.125 0.000 0.910 155 V CB 2.309 34.243 31.823 0.186 0.000 1.008 155 V HN 0.726 nan 8.190 nan 0.000 0.424 156 K N 3.053 123.495 120.400 0.070 0.000 2.185 156 K HA 0.551 4.871 4.320 0.001 0.000 0.269 156 K C -1.549 175.143 176.600 0.155 0.000 0.987 156 K CA -0.589 55.737 56.287 0.065 0.000 0.865 156 K CB 2.004 34.357 32.500 -0.244 0.000 1.090 156 K HN 0.688 nan 8.250 nan 0.000 0.450 157 Y N 2.421 122.797 120.300 0.127 0.000 2.393 157 Y HA 0.290 4.840 4.550 0.001 0.000 0.341 157 Y C -1.431 174.509 175.900 0.067 0.000 0.988 157 Y CA -0.972 57.161 58.100 0.054 0.000 1.078 157 Y CB 1.176 39.678 38.460 0.070 0.000 1.203 157 Y HN 0.560 nan 8.280 nan 0.000 0.453 158 Y N 5.481 125.518 120.300 -0.438 0.000 2.376 158 Y HA 0.466 5.017 4.550 0.001 0.000 0.340 158 Y C -1.282 174.435 175.900 -0.305 0.000 0.965 158 Y CA -0.812 57.133 58.100 -0.259 0.000 1.078 158 Y CB 1.382 39.658 38.460 -0.306 0.000 1.193 158 Y HN 0.641 nan 8.280 nan 0.000 0.452 159 Q N 4.907 124.221 119.800 -0.810 0.000 2.322 159 Q HA 0.650 4.991 4.340 0.001 0.000 0.265 159 Q C -1.286 174.248 176.000 -0.776 0.000 0.985 159 Q CA -0.646 54.848 55.803 -0.515 0.000 0.849 159 Q CB 1.654 30.302 28.738 -0.150 0.000 1.274 159 Q HN 0.801 nan 8.270 nan 0.000 0.449 160 A N 3.988 126.609 122.820 -0.331 0.000 2.785 160 A HA 0.542 4.863 4.320 0.001 0.000 0.294 160 A C 0.589 178.126 177.584 -0.078 0.000 1.597 160 A CA 0.307 52.303 52.037 -0.068 0.000 1.283 160 A CB -0.969 18.120 19.000 0.148 0.000 1.088 160 A HN 0.791 nan 8.150 nan 0.000 0.568 161 G N 0.525 109.251 108.800 -0.122 0.000 2.599 161 G HA2 0.467 4.427 3.960 0.001 0.000 0.264 161 G HA3 0.467 4.427 3.960 0.001 0.000 0.264 161 G C 0.028 174.869 174.900 -0.098 0.000 1.200 161 G CA 0.257 45.277 45.100 -0.132 0.000 0.896 161 G HN 0.929 nan 8.290 nan 0.000 0.536 162 S N -1.930 113.630 115.700 -0.233 0.000 2.549 162 S HA 0.417 4.887 4.470 0.001 0.000 0.280 162 S C 1.281 175.629 174.600 -0.419 0.000 1.109 162 S CA 0.236 58.313 58.200 -0.206 0.000 0.905 162 S CB 1.565 64.715 63.200 -0.083 0.000 1.081 162 S HN 1.130 nan 8.310 nan 0.000 0.477 163 S N 2.424 117.849 115.700 -0.458 0.000 2.469 163 S HA -0.093 4.378 4.470 0.001 0.000 0.238 163 S C 1.339 175.707 174.600 -0.387 0.000 0.998 163 S CA 1.310 59.092 58.200 -0.697 0.000 0.957 163 S CB -0.494 61.812 63.200 -1.489 0.000 0.764 163 S HN 0.762 nan 8.310 nan 0.000 0.514 164 E N 1.613 121.645 120.200 -0.280 0.000 2.265 164 E HA -0.021 4.330 4.350 0.001 0.000 0.196 164 E C 1.807 178.247 176.600 -0.267 0.000 0.996 164 E CA 1.120 57.432 56.400 -0.146 0.000 0.832 164 E CB -0.565 29.166 29.700 0.052 0.000 0.756 164 E HN 0.688 nan 8.360 nan 0.000 0.491 165 M N -1.187 118.067 119.600 -0.577 0.000 2.229 165 M HA -0.091 4.389 4.480 0.001 0.000 0.264 165 M C 1.472 177.412 176.300 -0.599 0.000 1.063 165 M CA 1.149 55.928 55.300 -0.870 0.000 1.114 165 M CB -0.307 31.305 32.600 -1.647 0.000 1.387 165 M HN 0.124 nan 8.290 nan 0.000 0.420 166 F N 0.579 120.428 119.950 -0.169 0.000 2.293 166 F HA -0.012 4.515 4.527 0.001 0.000 0.300 166 F C 2.130 177.976 175.800 0.076 0.000 1.086 166 F CA 0.650 58.692 58.000 0.069 0.000 1.375 166 F CB -0.919 38.108 39.000 0.045 0.000 1.045 166 F HN 0.361 nan 8.300 nan 0.000 0.516 167 G N 0.943 109.836 108.800 0.155 0.000 2.629 167 G HA2 -0.460 3.500 3.960 0.001 0.000 0.313 167 G HA3 -0.460 3.500 3.960 0.001 0.000 0.313 167 G C 1.212 176.191 174.900 0.132 0.000 1.217 167 G CA 1.043 46.228 45.100 0.141 0.000 0.994 167 G HN 0.478 nan 8.290 nan 0.000 0.549 168 S N -0.293 115.463 115.700 0.094 0.000 2.562 168 S HA 0.299 4.769 4.470 0.001 0.000 0.221 168 S C 1.041 175.640 174.600 -0.001 0.000 0.975 168 S CA 1.370 59.566 58.200 -0.007 0.000 0.918 168 S CB -0.114 62.994 63.200 -0.154 0.000 0.772 168 S HN 0.991 nan 8.310 nan 0.000 0.531 169 T N 6.087 120.695 114.554 0.090 0.000 2.908 169 T HA 0.182 4.532 4.350 0.001 0.000 0.301 169 T C -2.324 172.403 174.700 0.046 0.000 1.019 169 T CA -0.680 61.476 62.100 0.092 0.000 1.152 169 T CB 0.352 69.338 68.868 0.196 0.000 0.966 169 T HN 0.327 nan 8.240 nan 0.000 0.540 170 P HA 0.161 nan 4.420 nan 0.000 0.268 170 P C -2.523 174.757 177.300 -0.033 0.000 1.205 170 P CA -1.321 61.773 63.100 -0.010 0.000 0.771 170 P CB -0.044 31.648 31.700 -0.014 0.000 0.858 171 P HA 0.287 nan 4.420 nan 0.000 0.276 171 P C -2.237 175.022 177.300 -0.067 0.000 1.261 171 P CA -1.687 61.376 63.100 -0.061 0.000 0.800 171 P CB -0.704 30.970 31.700 -0.043 0.000 1.066 172 P HA 0.297 nan 4.420 nan 0.000 0.278 172 P C -0.929 176.276 177.300 -0.158 0.000 1.238 172 P CA -0.219 62.813 63.100 -0.114 0.000 0.794 172 P CB 0.715 32.347 31.700 -0.114 0.000 0.955 173 Q N 0.810 120.480 119.800 -0.217 0.000 2.271 173 Q HA 0.484 4.824 4.340 0.001 0.000 0.258 173 Q C 0.327 176.129 176.000 -0.331 0.000 0.936 173 Q CA -0.279 55.246 55.803 -0.464 0.000 0.909 173 Q CB 1.569 29.654 28.738 -1.088 0.000 1.253 173 Q HN 0.568 nan 8.270 nan 0.000 0.440 174 S N 0.754 116.307 115.700 -0.244 0.000 2.823 174 S HA 0.387 4.858 4.470 0.001 0.000 0.316 174 S C 0.356 175.031 174.600 0.125 0.000 1.116 174 S CA -0.775 57.410 58.200 -0.026 0.000 0.911 174 S CB 0.803 63.990 63.200 -0.022 0.000 1.276 174 S HN 0.486 nan 8.310 nan 0.000 0.565 175 E N 0.971 121.259 120.200 0.147 0.000 2.267 175 E HA -0.042 4.309 4.350 0.001 0.000 0.197 175 E C 1.674 178.335 176.600 0.102 0.000 0.998 175 E CA 1.770 58.265 56.400 0.158 0.000 0.830 175 E CB -0.512 29.224 29.700 0.060 0.000 0.751 175 E HN 0.834 nan 8.360 nan 0.000 0.491 176 T N -3.212 111.378 114.554 0.060 0.000 3.069 176 T HA 0.118 4.468 4.350 0.001 0.000 0.252 176 T C 0.673 175.387 174.700 0.024 0.000 1.053 176 T CA -0.358 61.755 62.100 0.022 0.000 0.964 176 T CB 0.007 68.878 68.868 0.004 0.000 1.005 176 T HN -0.179 nan 8.240 nan 0.000 0.532 177 T N 5.809 120.408 114.554 0.075 0.000 2.814 177 T HA 0.329 4.679 4.350 0.001 0.000 0.297 177 T C -2.327 172.478 174.700 0.176 0.000 0.956 177 T CA -0.931 61.214 62.100 0.075 0.000 1.123 177 T CB 0.966 69.754 68.868 -0.133 0.000 0.902 177 T HN 0.301 nan 8.240 nan 0.000 0.528 178 P HA 0.162 nan 4.420 nan 0.000 0.269 178 P C -0.714 176.742 177.300 0.260 0.000 1.215 178 P CA -0.382 62.745 63.100 0.046 0.000 0.780 178 P CB 0.456 32.197 31.700 0.068 0.000 0.898 179 F N 0.794 120.832 119.950 0.146 0.000 2.377 179 F HA 0.329 4.856 4.527 0.000 0.000 0.328 179 F C 1.194 177.070 175.800 0.127 0.000 1.094 179 F CA -0.279 57.768 58.000 0.078 0.000 1.093 179 F CB 0.043 39.008 39.000 -0.057 0.000 1.214 179 F HN 0.498 nan 8.300 nan 0.000 0.518 180 H N 1.633 120.845 119.070 0.237 0.000 2.803 180 H HA 0.237 4.793 4.556 0.001 0.000 0.219 180 H C -2.759 172.618 175.328 0.081 0.000 1.379 180 H CA -1.586 54.545 56.048 0.139 0.000 1.415 180 H CB 0.613 30.451 29.762 0.126 0.000 1.943 180 H HN 0.233 nan 8.280 nan 0.000 0.569 181 P HA -0.034 nan 4.420 nan 0.000 0.265 181 P C 0.124 177.496 177.300 0.121 0.000 1.187 181 P CA 0.002 63.120 63.100 0.030 0.000 0.766 181 P CB 1.078 32.726 31.700 -0.087 0.000 0.820 182 R N 0.753 121.329 120.500 0.128 0.000 2.509 182 R HA 0.226 4.566 4.340 0.001 0.000 0.300 182 R C 0.528 176.962 176.300 0.223 0.000 0.985 182 R CA 0.059 56.276 56.100 0.195 0.000 1.092 182 R CB 0.072 30.493 30.300 0.202 0.000 1.237 182 R HN 0.697 nan 8.270 nan 0.000 0.546 183 S N -1.902 113.823 115.700 0.042 0.000 2.615 183 S HA 0.421 4.892 4.470 0.001 0.000 0.269 183 S C -2.663 171.764 174.600 -0.288 0.000 1.161 183 S CA -1.100 56.931 58.200 -0.282 0.000 0.817 183 S CB 2.673 65.668 63.200 -0.343 0.000 1.131 183 S HN -0.299 nan 8.310 nan 0.000 0.467 184 P HA -0.044 nan 4.420 nan 0.000 0.217 184 P C 1.182 178.397 177.300 -0.141 0.000 1.150 184 P CA 0.921 63.887 63.100 -0.222 0.000 0.832 184 P CB -0.188 31.383 31.700 -0.214 0.000 0.787 185 Y N 1.040 121.200 120.300 -0.234 0.000 2.097 185 Y HA -0.235 4.315 4.550 0.001 0.000 0.282 185 Y C 2.345 178.149 175.900 -0.159 0.000 1.152 185 Y CA 1.966 59.975 58.100 -0.151 0.000 1.136 185 Y CB -1.109 37.282 38.460 -0.116 0.000 0.975 185 Y HN -0.117 nan 8.280 nan 0.000 0.498 186 A N 0.841 123.543 122.820 -0.197 0.000 1.908 186 A HA -0.144 4.176 4.320 0.001 0.000 0.218 186 A C 2.428 179.795 177.584 -0.362 0.000 1.181 186 A CA 2.153 53.994 52.037 -0.326 0.000 0.627 186 A CB -1.619 17.309 19.000 -0.121 0.000 0.818 186 A HN 0.692 nan 8.150 nan 0.000 0.445 187 A N -0.798 121.880 122.820 -0.237 0.000 1.972 187 A HA -0.040 4.280 4.320 0.001 0.000 0.219 187 A C 2.387 179.841 177.584 -0.218 0.000 1.169 187 A CA 1.992 53.914 52.037 -0.191 0.000 0.635 187 A CB -0.676 18.254 19.000 -0.118 0.000 0.810 187 A HN 0.448 nan 8.150 nan 0.000 0.446 188 S N -0.511 115.037 115.700 -0.254 0.000 2.406 188 S HA -0.053 4.418 4.470 0.001 0.000 0.228 188 S C 1.975 176.388 174.600 -0.312 0.000 1.020 188 S CA 0.938 58.999 58.200 -0.231 0.000 0.965 188 S CB -0.086 62.999 63.200 -0.192 0.000 0.798 188 S HN 0.433 nan 8.310 nan 0.000 0.488 189 K N 1.112 121.217 120.400 -0.491 0.000 2.097 189 K HA 0.073 4.393 4.320 0.001 0.000 0.205 189 K C 2.214 178.548 176.600 -0.443 0.000 1.050 189 K CA 0.659 56.641 56.287 -0.510 0.000 0.938 189 K CB -0.898 31.182 32.500 -0.700 0.000 0.718 189 K HN 0.373 nan 8.250 nan 0.000 0.442 190 C N 0.656 119.667 119.300 -0.481 0.000 2.429 190 C HA -0.085 4.376 4.460 0.001 0.000 0.277 190 C C 2.821 177.696 174.990 -0.192 0.000 1.262 190 C CA 0.860 59.613 59.018 -0.441 0.000 1.733 190 C CB -0.954 26.611 27.740 -0.292 0.000 2.010 190 C HN 0.499 nan 8.230 nan 0.000 0.483 191 A N 0.573 123.273 122.820 -0.199 0.000 1.877 191 A HA 0.064 4.384 4.320 0.001 0.000 0.216 191 A C 2.379 179.669 177.584 -0.490 0.000 1.186 191 A CA 2.076 53.910 52.037 -0.337 0.000 0.620 191 A CB -0.937 17.877 19.000 -0.310 0.000 0.822 191 A HN 0.573 nan 8.150 nan 0.000 0.443 192 A N -1.037 121.643 122.820 -0.233 0.000 1.933 192 A HA -0.176 4.144 4.320 0.001 0.000 0.218 192 A C 1.990 179.509 177.584 -0.108 0.000 1.175 192 A CA 2.099 54.097 52.037 -0.065 0.000 0.628 192 A CB -0.871 18.092 19.000 -0.063 0.000 0.814 192 A HN 0.789 nan 8.150 nan 0.000 0.444 193 H N -2.147 116.738 119.070 -0.308 0.000 2.321 193 H HA -0.188 4.368 4.556 0.000 0.000 0.300 193 H C 1.805 176.916 175.328 -0.362 0.000 1.087 193 H CA 2.267 58.079 56.048 -0.394 0.000 1.319 193 H CB -0.281 29.128 29.762 -0.589 0.000 1.379 193 H HN 0.685 nan 8.280 nan 0.000 0.501 194 W N -0.619 120.645 121.300 -0.059 0.000 2.436 194 W HA -0.081 4.579 4.660 0.001 0.000 0.284 194 W C 1.823 178.303 176.519 -0.065 0.000 1.225 194 W CA 0.605 57.895 57.345 -0.091 0.000 1.271 194 W CB -0.204 29.188 29.460 -0.113 0.000 1.114 194 W HN 0.246 nan 8.180 nan 0.000 0.559 195 Y N -0.060 120.335 120.300 0.159 0.000 2.200 195 Y HA -0.255 4.295 4.550 0.000 0.000 0.290 195 Y C 2.577 178.483 175.900 0.010 0.000 1.137 195 Y CA 1.215 59.360 58.100 0.075 0.000 1.163 195 Y CB -0.772 37.663 38.460 -0.042 0.000 0.988 195 Y HN -0.198 nan 8.280 nan 0.000 0.518 196 T N -0.358 114.232 114.554 0.059 0.000 2.674 196 T HA -0.179 4.171 4.350 0.001 0.000 0.265 196 T C 2.036 176.724 174.700 -0.021 0.000 1.039 196 T CA 1.509 63.573 62.100 -0.060 0.000 1.150 196 T CB -0.747 68.047 68.868 -0.124 0.000 0.864 196 T HN 0.076 nan 8.240 nan 0.000 0.427 197 V N 2.452 122.313 119.914 -0.088 0.000 2.332 197 V HA -0.234 3.887 4.120 0.001 0.000 0.248 197 V C 2.433 178.583 176.094 0.094 0.000 1.055 197 V CA 1.756 64.036 62.300 -0.034 0.000 1.038 197 V CB -0.755 31.066 31.823 -0.004 0.000 0.651 197 V HN 0.604 nan 8.190 nan 0.000 0.450 198 N N -1.020 117.794 118.700 0.189 0.000 2.120 198 N HA -0.208 4.533 4.740 0.001 0.000 0.188 198 N C 1.936 177.527 175.510 0.135 0.000 1.024 198 N CA 1.374 54.526 53.050 0.170 0.000 0.852 198 N CB -0.127 38.514 38.487 0.255 0.000 1.003 198 N HN 0.486 nan 8.380 nan 0.000 0.424 199 Y N 1.310 121.627 120.300 0.029 0.000 2.421 199 Y HA -0.017 4.533 4.550 0.000 0.000 0.292 199 Y C 2.592 178.523 175.900 0.052 0.000 1.136 199 Y CA 0.792 58.948 58.100 0.092 0.000 1.255 199 Y CB -0.252 38.247 38.460 0.064 0.000 0.991 199 Y HN 0.094 nan 8.280 nan 0.000 0.552 200 R N 0.427 120.998 120.500 0.119 0.000 2.062 200 R HA -0.112 4.228 4.340 0.001 0.000 0.226 200 R C 1.865 178.157 176.300 -0.014 0.000 1.125 200 R CA 1.676 57.798 56.100 0.037 0.000 0.966 200 R CB -0.108 30.181 30.300 -0.019 0.000 0.861 200 R HN 0.311 nan 8.270 nan 0.000 0.433 201 E N -0.194 119.985 120.200 -0.034 0.000 2.107 201 E HA -0.107 4.243 4.350 0.001 0.000 0.191 201 E C 1.803 178.318 176.600 -0.141 0.000 0.982 201 E CA 1.040 57.398 56.400 -0.069 0.000 0.809 201 E CB 0.052 29.725 29.700 -0.046 0.000 0.756 201 E HN 0.466 nan 8.360 nan 0.000 0.459 202 A N 0.028 122.695 122.820 -0.255 0.000 1.935 202 A HA -0.042 4.278 4.320 0.001 0.000 0.214 202 A C 1.287 178.508 177.584 -0.605 0.000 1.178 202 A CA 0.778 52.506 52.037 -0.516 0.000 0.640 202 A CB -0.188 18.316 19.000 -0.827 0.000 0.825 202 A HN 0.271 nan 8.150 nan 0.000 0.447 203 Y N -1.775 118.449 120.300 -0.127 0.000 2.500 203 Y HA 0.386 4.937 4.550 0.000 0.000 0.246 203 Y C 1.659 177.530 175.900 -0.048 0.000 1.146 203 Y CA 0.146 58.180 58.100 -0.110 0.000 1.230 203 Y CB 0.728 39.085 38.460 -0.171 0.000 1.214 203 Y HN 0.400 nan 8.280 nan 0.000 0.526 204 G N 1.341 110.185 108.800 0.074 0.000 2.143 204 G HA2 -0.320 3.640 3.960 0.001 0.000 0.248 204 G HA3 -0.320 3.640 3.960 0.001 0.000 0.248 204 G C -0.117 174.844 174.900 0.102 0.000 0.991 204 G CA 0.048 45.185 45.100 0.063 0.000 0.689 204 G HN 0.227 nan 8.290 nan 0.000 0.522 205 L N 0.526 121.830 121.223 0.135 0.000 2.455 205 L HA 0.614 4.954 4.340 0.001 0.000 0.272 205 L C 0.561 177.531 176.870 0.166 0.000 1.174 205 L CA -0.785 54.154 54.840 0.165 0.000 0.869 205 L CB 0.174 42.342 42.059 0.181 0.000 1.130 205 L HN 0.177 nan 8.230 nan 0.000 0.474 206 F N 6.100 126.101 119.950 0.085 0.000 2.600 206 F HA 0.495 5.022 4.527 0.001 0.000 0.345 206 F C 0.281 176.149 175.800 0.114 0.000 1.271 206 F CA -0.284 57.766 58.000 0.084 0.000 1.138 206 F CB -0.450 38.596 39.000 0.076 0.000 1.449 206 F HN 0.589 nan 8.300 nan 0.000 0.645 207 A N 4.850 127.750 122.820 0.133 0.000 2.330 207 A HA 0.698 5.018 4.320 0.001 0.000 0.313 207 A C -1.101 176.522 177.584 0.065 0.000 1.124 207 A CA -0.518 51.635 52.037 0.193 0.000 0.774 207 A CB 0.510 19.568 19.000 0.096 0.000 1.198 207 A HN 0.633 nan 8.150 nan 0.000 0.465 208 C N 1.630 121.017 119.300 0.145 0.000 2.493 208 C HA 0.610 5.071 4.460 0.001 0.000 0.326 208 C C -0.075 174.891 174.990 -0.040 0.000 1.200 208 C CA -0.972 58.096 59.018 0.084 0.000 1.739 208 C CB 1.486 29.386 27.740 0.266 0.000 2.300 208 C HN 0.856 nan 8.230 nan 0.000 0.500 209 N N 0.978 119.634 118.700 -0.072 0.000 2.446 209 N HA 0.399 5.140 4.740 0.001 0.000 0.265 209 N C -0.209 175.292 175.510 -0.016 0.000 0.975 209 N CA 0.092 53.049 53.050 -0.154 0.000 0.928 209 N CB 1.973 40.357 38.487 -0.171 0.000 1.160 209 N HN 0.983 nan 8.380 nan 0.000 0.495 210 G N 2.401 111.122 108.800 -0.132 0.000 2.393 210 G HA2 0.379 4.339 3.960 0.001 0.000 0.311 210 G HA3 0.379 4.339 3.960 0.001 0.000 0.311 210 G C 0.330 175.290 174.900 0.100 0.000 1.067 210 G CA -0.455 44.747 45.100 0.170 0.000 1.000 210 G HN 0.596 nan 8.290 nan 0.000 0.422 211 I N 3.733 124.383 120.570 0.134 0.000 2.206 211 I HA 0.108 4.278 4.170 0.001 0.000 0.292 211 I C -0.399 175.844 176.117 0.210 0.000 1.156 211 I CA -0.456 60.906 61.300 0.104 0.000 1.356 211 I CB 0.204 38.297 38.000 0.155 0.000 1.494 211 I HN 0.088 nan 8.210 nan 0.000 0.601 212 L N 4.891 126.227 121.223 0.189 0.000 2.350 212 L HA 0.382 4.723 4.340 0.001 0.000 0.275 212 L C 0.004 177.104 176.870 0.383 0.000 1.099 212 L CA 0.268 55.305 54.840 0.328 0.000 0.808 212 L CB 0.269 42.530 42.059 0.337 0.000 1.149 212 L HN 0.158 nan 8.230 nan 0.000 0.442 213 F N 0.565 120.722 119.950 0.344 0.000 2.380 213 F HA 0.322 4.849 4.527 0.001 0.000 0.319 213 F C 0.823 176.830 175.800 0.345 0.000 1.113 213 F CA -0.994 57.176 58.000 0.285 0.000 1.056 213 F CB 0.266 39.404 39.000 0.231 0.000 1.289 213 F HN 0.423 nan 8.300 nan 0.000 0.515 214 N N 1.339 120.212 118.700 0.288 0.000 2.217 214 N HA -0.035 4.705 4.740 0.001 0.000 0.268 214 N C -0.841 174.812 175.510 0.239 0.000 1.290 214 N CA 0.597 53.736 53.050 0.148 0.000 0.831 214 N CB -0.365 38.183 38.487 0.102 0.000 1.057 214 N HN 0.425 nan 8.380 nan 0.000 0.481 215 H N -0.184 118.878 119.070 -0.012 0.000 2.667 215 H HA 0.515 5.071 4.556 0.001 0.000 0.353 215 H C -0.770 174.473 175.328 -0.141 0.000 1.072 215 H CA -0.825 55.081 56.048 -0.236 0.000 1.214 215 H CB 1.301 30.619 29.762 -0.740 0.000 1.600 215 H HN 0.380 nan 8.280 nan 0.000 0.527 216 E N 1.821 122.029 120.200 0.014 0.000 2.334 216 E HA 0.627 4.978 4.350 0.001 0.000 0.256 216 E C -0.105 176.561 176.600 0.110 0.000 0.958 216 E CA -0.997 55.401 56.400 -0.004 0.000 0.821 216 E CB 2.268 31.950 29.700 -0.030 0.000 1.269 216 E HN 0.804 nan 8.360 nan 0.000 0.413 217 S N -2.097 113.688 115.700 0.142 0.000 2.663 217 S HA 0.274 4.745 4.470 0.001 0.000 0.264 217 S C -2.728 171.995 174.600 0.204 0.000 1.112 217 S CA -0.907 57.471 58.200 0.297 0.000 0.823 217 S CB 0.988 64.411 63.200 0.371 0.000 1.111 217 S HN 0.139 nan 8.310 nan 0.000 0.476 218 P HA 0.219 nan 4.420 nan 0.000 0.237 218 P C 0.565 177.929 177.300 0.107 0.000 1.178 218 P CA 0.514 63.689 63.100 0.125 0.000 0.766 218 P CB -0.069 31.694 31.700 0.105 0.000 0.876 219 R N -1.399 119.193 120.500 0.154 0.000 2.432 219 R HA 0.184 4.525 4.340 0.001 0.000 0.260 219 R C 0.732 177.081 176.300 0.081 0.000 0.935 219 R CA -0.520 55.632 56.100 0.087 0.000 1.080 219 R CB 0.034 30.359 30.300 0.042 0.000 1.155 219 R HN -0.015 nan 8.270 nan 0.000 0.531 220 R N 1.627 122.178 120.500 0.085 0.000 2.623 220 R HA 0.046 4.386 4.340 0.001 0.000 0.271 220 R C 0.142 176.514 176.300 0.120 0.000 1.043 220 R CA 0.243 56.372 56.100 0.048 0.000 1.083 220 R CB 0.248 30.550 30.300 0.005 0.000 0.974 220 R HN 0.179 nan 8.270 nan 0.000 0.436 221 G N 2.755 111.696 108.800 0.236 0.000 2.305 221 G HA2 -0.049 3.911 3.960 0.001 0.000 0.243 221 G HA3 -0.049 3.911 3.960 0.001 0.000 0.243 221 G C 0.000 175.071 174.900 0.285 0.000 1.288 221 G CA -0.358 44.950 45.100 0.347 0.000 0.901 221 G HN 0.866 nan 8.290 nan 0.000 0.516 222 E N 1.560 121.828 120.200 0.113 0.000 2.401 222 E HA -0.119 4.231 4.350 0.001 0.000 0.199 222 E C 1.604 178.198 176.600 -0.011 0.000 1.023 222 E CA 0.723 57.151 56.400 0.047 0.000 0.859 222 E CB 0.099 29.807 29.700 0.015 0.000 0.780 222 E HN 0.703 nan 8.360 nan 0.000 0.523 223 N N -0.556 118.093 118.700 -0.084 0.000 2.336 223 N HA 0.040 4.781 4.740 0.001 0.000 0.189 223 N C -0.426 174.956 175.510 -0.212 0.000 1.113 223 N CA -0.234 52.687 53.050 -0.214 0.000 0.858 223 N CB 0.306 38.570 38.487 -0.371 0.000 0.970 223 N HN -0.044 nan 8.380 nan 0.000 0.471 224 F N -0.152 119.822 119.950 0.040 0.000 2.385 224 F HA 0.132 4.660 4.527 0.001 0.000 0.336 224 F C 1.501 177.236 175.800 -0.108 0.000 1.100 224 F CA -0.645 57.336 58.000 -0.033 0.000 1.116 224 F CB 0.946 39.897 39.000 -0.081 0.000 1.166 224 F HN -0.278 nan 8.300 nan 0.000 0.511 225 V N 2.187 122.116 119.914 0.025 0.000 2.278 225 V HA -0.351 3.769 4.120 0.001 0.000 0.251 225 V C 2.246 178.157 176.094 -0.305 0.000 1.062 225 V CA 2.999 65.222 62.300 -0.129 0.000 1.038 225 V CB -0.579 31.180 31.823 -0.106 0.000 0.646 225 V HN 1.072 nan 8.190 nan 0.000 0.447 226 T N -1.463 112.807 114.554 -0.474 0.000 2.708 226 T HA -0.283 4.067 4.350 0.001 0.000 0.266 226 T C 1.951 176.469 174.700 -0.304 0.000 1.037 226 T CA 1.695 63.285 62.100 -0.850 0.000 1.146 226 T CB -0.519 67.791 68.868 -0.930 0.000 0.865 226 T HN 0.402 nan 8.240 nan 0.000 0.435 227 R N 1.607 122.033 120.500 -0.123 0.000 2.075 227 R HA 0.136 4.476 4.340 0.001 0.000 0.232 227 R C 2.511 178.807 176.300 -0.008 0.000 1.126 227 R CA 1.663 57.754 56.100 -0.015 0.000 0.963 227 R CB -0.619 29.710 30.300 0.048 0.000 0.858 227 R HN 0.571 nan 8.270 nan 0.000 0.435 228 K N -0.009 120.374 120.400 -0.028 0.000 2.103 228 K HA -0.140 4.181 4.320 0.001 0.000 0.207 228 K C 1.841 178.441 176.600 0.001 0.000 1.048 228 K CA 1.791 58.060 56.287 -0.030 0.000 0.930 228 K CB -0.141 32.312 32.500 -0.079 0.000 0.716 228 K HN 0.241 nan 8.250 nan 0.000 0.444 229 I N 0.731 121.301 120.570 -0.000 0.000 2.193 229 I HA -0.240 3.931 4.170 0.001 0.000 0.240 229 I C 2.485 178.683 176.117 0.134 0.000 1.084 229 I CA 1.660 63.024 61.300 0.107 0.000 1.365 229 I CB -0.629 37.461 38.000 0.151 0.000 1.064 229 I HN 0.374 nan 8.210 nan 0.000 0.410 230 T N -1.028 113.597 114.554 0.118 0.000 2.881 230 T HA -0.210 4.141 4.350 0.001 0.000 0.270 230 T C 1.943 176.639 174.700 -0.007 0.000 1.068 230 T CA 1.097 63.225 62.100 0.048 0.000 1.131 230 T CB -0.299 68.603 68.868 0.056 0.000 0.871 230 T HN 0.118 nan 8.240 nan 0.000 0.479 231 R N 1.877 122.382 120.500 0.010 0.000 2.066 231 R HA 0.288 4.628 4.340 0.001 0.000 0.232 231 R C 2.665 178.960 176.300 -0.008 0.000 1.131 231 R CA 1.540 57.639 56.100 -0.002 0.000 0.955 231 R CB -1.161 29.145 30.300 0.010 0.000 0.851 231 R HN 0.464 nan 8.270 nan 0.000 0.432 232 A N 0.549 123.380 122.820 0.018 0.000 1.898 232 A HA -0.103 4.217 4.320 0.001 0.000 0.216 232 A C 2.028 179.592 177.584 -0.034 0.000 1.181 232 A CA 1.421 53.478 52.037 0.035 0.000 0.620 232 A CB -0.756 18.306 19.000 0.103 0.000 0.819 232 A HN 0.368 nan 8.150 nan 0.000 0.442 233 L N 0.317 121.478 121.223 -0.102 0.000 1.989 233 L HA -0.066 4.274 4.340 0.001 0.000 0.211 233 L C 2.402 179.071 176.870 -0.334 0.000 1.071 233 L CA 2.597 57.181 54.840 -0.426 0.000 0.749 233 L CB -1.236 40.452 42.059 -0.617 0.000 0.890 233 L HN 0.294 nan 8.230 nan 0.000 0.431 234 G N -0.811 107.868 108.800 -0.202 0.000 2.469 234 G HA2 -0.293 3.668 3.960 0.001 0.000 0.219 234 G HA3 -0.293 3.668 3.960 0.001 0.000 0.219 234 G C 1.774 176.601 174.900 -0.122 0.000 1.150 234 G CA 0.930 45.940 45.100 -0.150 0.000 0.763 234 G HN 0.427 nan 8.290 nan 0.000 0.561 235 R N -0.294 120.152 120.500 -0.090 0.000 2.075 235 R HA 0.086 4.427 4.340 0.001 0.000 0.232 235 R C 2.626 178.882 176.300 -0.073 0.000 1.126 235 R CA 0.962 57.028 56.100 -0.056 0.000 0.963 235 R CB -0.355 29.934 30.300 -0.017 0.000 0.858 235 R HN 0.400 nan 8.270 nan 0.000 0.435 236 I N 0.831 121.326 120.570 -0.125 0.000 2.226 236 I HA -0.265 3.905 4.170 0.001 0.000 0.245 236 I C 2.380 178.396 176.117 -0.170 0.000 1.100 236 I CA 1.095 62.295 61.300 -0.167 0.000 1.374 236 I CB -0.175 37.611 38.000 -0.356 0.000 1.057 236 I HN -0.002 nan 8.210 nan 0.000 0.413 237 K N 1.096 121.370 120.400 -0.209 0.000 2.209 237 K HA -0.136 4.184 4.320 0.001 0.000 0.204 237 K C 1.536 178.079 176.600 -0.096 0.000 1.048 237 K CA 1.529 57.716 56.287 -0.167 0.000 0.940 237 K CB -0.209 32.174 32.500 -0.196 0.000 0.729 237 K HN 0.389 nan 8.250 nan 0.000 0.451 238 V N -3.628 116.239 119.914 -0.078 0.000 3.542 238 V HA 0.420 4.541 4.120 0.001 0.000 0.296 238 V C 0.899 176.980 176.094 -0.021 0.000 1.364 238 V CA 0.250 62.523 62.300 -0.045 0.000 1.118 238 V CB -0.326 31.472 31.823 -0.042 0.000 0.972 238 V HN 0.290 nan 8.190 nan 0.000 0.430 239 G N 1.075 109.866 108.800 -0.016 0.000 2.147 239 G HA2 -0.255 3.706 3.960 0.001 0.000 0.244 239 G HA3 -0.255 3.706 3.960 0.001 0.000 0.244 239 G C 0.354 175.266 174.900 0.020 0.000 1.005 239 G CA 0.705 45.813 45.100 0.013 0.000 0.713 239 G HN 0.573 nan 8.290 nan 0.000 0.515 240 L N -1.190 120.040 121.223 0.012 0.000 2.554 240 L HA 0.387 4.727 4.340 0.001 0.000 0.225 240 L C 1.167 178.061 176.870 0.039 0.000 1.104 240 L CA 0.621 55.475 54.840 0.023 0.000 0.866 240 L CB 0.455 42.522 42.059 0.013 0.000 1.047 240 L HN 0.451 nan 8.230 nan 0.000 0.468 241 Q N -1.003 118.823 119.800 0.043 0.000 2.456 241 Q HA 0.260 4.600 4.340 0.001 0.000 0.284 241 Q C -0.036 176.025 176.000 0.102 0.000 1.061 241 Q CA 0.132 55.980 55.803 0.074 0.000 0.799 241 Q CB 2.303 31.082 28.738 0.068 0.000 1.445 241 Q HN 0.093 nan 8.270 nan 0.000 0.411 242 T N -2.970 111.676 114.554 0.153 0.000 3.010 242 T HA 0.417 4.767 4.350 0.001 0.000 0.253 242 T C 0.058 174.929 174.700 0.286 0.000 0.939 242 T CA 0.399 62.639 62.100 0.233 0.000 0.910 242 T CB 0.297 69.274 68.868 0.182 0.000 1.226 242 T HN 0.497 nan 8.240 nan 0.000 0.508 243 K N 0.986 121.502 120.400 0.193 0.000 2.371 243 K HA 0.848 5.168 4.320 0.001 0.000 0.251 243 K C -1.442 175.195 176.600 0.063 0.000 0.934 243 K CA -1.057 55.279 56.287 0.082 0.000 0.798 243 K CB 1.682 34.172 32.500 -0.016 0.000 1.204 243 K HN 0.370 nan 8.250 nan 0.000 0.427 244 L N 2.207 123.398 121.223 -0.054 0.000 2.349 244 L HA 0.816 5.157 4.340 0.001 0.000 0.278 244 L C -1.702 175.090 176.870 -0.129 0.000 0.996 244 L CA -1.028 53.837 54.840 0.041 0.000 0.825 244 L CB 0.958 43.102 42.059 0.143 0.000 1.243 244 L HN 0.603 nan 8.230 nan 0.000 0.412 245 F N 5.852 125.891 119.950 0.149 0.000 2.415 245 F HA 0.691 5.219 4.527 0.001 0.000 0.348 245 F C -0.045 175.833 175.800 0.130 0.000 1.119 245 F CA -0.351 57.778 58.000 0.216 0.000 1.069 245 F CB 1.263 40.477 39.000 0.356 0.000 1.124 245 F HN 0.331 nan 8.300 nan 0.000 0.472 246 L N 1.021 122.420 121.223 0.293 0.000 2.250 246 L HA 0.805 5.145 4.340 0.001 0.000 0.252 246 L C 0.657 177.661 176.870 0.222 0.000 1.054 246 L CA -0.769 54.138 54.840 0.112 0.000 0.856 246 L CB 1.894 43.952 42.059 -0.002 0.000 1.443 246 L HN 0.715 nan 8.230 nan 0.000 0.427 247 G N -0.637 108.153 108.800 -0.017 0.000 2.930 247 G HA2 0.030 3.990 3.960 0.001 0.000 0.209 247 G HA3 0.030 3.990 3.960 0.001 0.000 0.209 247 G C -0.407 174.114 174.900 -0.631 0.000 2.018 247 G CA -0.064 44.809 45.100 -0.379 0.000 0.751 247 G HN 0.510 nan 8.290 nan 0.000 0.770 248 N N 1.072 119.258 118.700 -0.856 0.000 2.402 248 N HA 0.227 4.968 4.740 0.001 0.000 0.252 248 N C 1.070 176.510 175.510 -0.116 0.000 1.118 248 N CA -0.044 52.771 53.050 -0.392 0.000 0.945 248 N CB 0.632 38.952 38.487 -0.277 0.000 1.147 248 N HN 0.216 nan 8.380 nan 0.000 0.495 249 L N 2.276 123.490 121.223 -0.015 0.000 2.446 249 L HA 0.035 4.375 4.340 0.001 0.000 0.219 249 L C 1.581 178.478 176.870 0.046 0.000 1.116 249 L CA 0.505 55.345 54.840 -0.000 0.000 0.844 249 L CB -0.104 41.953 42.059 -0.003 0.000 0.970 249 L HN 0.617 nan 8.230 nan 0.000 0.457 250 Q N 0.558 120.399 119.800 0.069 0.000 2.432 250 Q HA 0.166 4.506 4.340 0.001 0.000 0.205 250 Q C 0.948 176.982 176.000 0.057 0.000 0.945 250 Q CA 0.021 55.870 55.803 0.076 0.000 0.924 250 Q CB 0.176 28.969 28.738 0.090 0.000 1.016 250 Q HN 0.431 nan 8.270 nan 0.000 0.503 251 A N 1.325 124.172 122.820 0.044 0.000 2.511 251 A HA 0.218 4.539 4.320 0.001 0.000 0.242 251 A C 0.002 177.585 177.584 -0.001 0.000 1.069 251 A CA 0.089 52.138 52.037 0.021 0.000 0.763 251 A CB 0.623 19.631 19.000 0.014 0.000 1.001 251 A HN 0.099 nan 8.150 nan 0.000 0.498 252 S N 1.824 117.489 115.700 -0.059 0.000 2.472 252 S HA 0.737 5.208 4.470 0.001 0.000 0.303 252 S C -0.422 174.000 174.600 -0.297 0.000 1.099 252 S CA -0.825 57.289 58.200 -0.144 0.000 1.077 252 S CB 0.454 63.591 63.200 -0.104 0.000 1.031 252 S HN 0.717 nan 8.310 nan 0.000 0.487 253 R N 2.217 122.342 120.500 -0.624 0.000 2.808 253 R HA 0.377 4.718 4.340 0.001 0.000 0.272 253 R C -1.672 174.162 176.300 -0.777 0.000 0.995 253 R CA -0.797 54.809 56.100 -0.823 0.000 0.917 253 R CB 1.376 30.845 30.300 -1.384 0.000 1.217 253 R HN 0.722 nan 8.270 nan 0.000 0.471 254 D N 1.526 121.687 120.400 -0.399 0.000 2.428 254 D HA 0.157 4.798 4.640 0.001 0.000 0.221 254 D C -0.725 175.580 176.300 0.010 0.000 1.123 254 D CA -0.179 53.746 54.000 -0.124 0.000 0.869 254 D CB 0.510 41.312 40.800 0.003 0.000 1.032 254 D HN 0.240 nan 8.370 nan 0.000 0.506 255 W N 3.688 125.141 121.300 0.254 0.000 2.314 255 W HA 0.519 5.179 4.660 0.001 0.000 0.310 255 W C 0.502 177.196 176.519 0.293 0.000 1.075 255 W CA -0.969 56.545 57.345 0.282 0.000 1.253 255 W CB 1.645 31.332 29.460 0.379 0.000 1.238 255 W HN 0.344 nan 8.180 nan 0.000 0.440 256 G N 2.034 111.069 108.800 0.390 0.000 2.820 256 G HA2 0.577 4.537 3.960 0.001 0.000 0.291 256 G HA3 0.577 4.537 3.960 0.001 0.000 0.291 256 G C -1.951 172.969 174.900 0.033 0.000 1.323 256 G CA -0.687 44.550 45.100 0.229 0.000 1.055 256 G HN 0.207 nan 8.290 nan 0.000 0.520 257 F N 1.062 120.919 119.950 -0.156 0.000 2.404 257 F HA 0.578 5.105 4.527 0.001 0.000 0.354 257 F C 1.202 176.806 175.800 -0.327 0.000 1.122 257 F CA -1.111 56.781 58.000 -0.180 0.000 1.080 257 F CB 1.522 40.474 39.000 -0.080 0.000 1.131 257 F HN 0.545 nan 8.300 nan 0.000 0.471 258 A N 4.805 127.111 122.820 -0.855 0.000 1.958 258 A HA -0.121 4.199 4.320 0.001 0.000 0.221 258 A C 2.262 179.131 177.584 -1.193 0.000 1.178 258 A CA 2.055 53.592 52.037 -0.832 0.000 0.642 258 A CB -1.560 17.151 19.000 -0.480 0.000 0.816 258 A HN 1.026 nan 8.150 nan 0.000 0.453 259 G N -0.522 106.861 108.800 -2.362 0.000 2.422 259 G HA2 -0.236 3.724 3.960 0.001 0.000 0.218 259 G HA3 -0.236 3.724 3.960 0.001 0.000 0.218 259 G C 1.147 175.722 174.900 -0.542 0.000 1.146 259 G CA 1.247 45.437 45.100 -1.516 0.000 0.769 259 G HN 0.488 nan 8.290 nan 0.000 0.547 260 D N -0.327 119.912 120.400 -0.268 0.000 2.123 260 D HA -0.048 4.593 4.640 0.001 0.000 0.200 260 D C 2.150 178.663 176.300 0.355 0.000 0.976 260 D CA 0.623 54.771 54.000 0.247 0.000 0.831 260 D CB -0.296 40.822 40.800 0.530 0.000 0.974 260 D HN 0.317 nan 8.370 nan 0.000 0.469 261 Y N 1.172 121.377 120.300 -0.158 0.000 2.224 261 Y HA -0.136 4.414 4.550 0.000 0.000 0.289 261 Y C 2.553 178.156 175.900 -0.494 0.000 1.146 261 Y CA 0.397 58.257 58.100 -0.400 0.000 1.182 261 Y CB -1.226 36.870 38.460 -0.607 0.000 0.983 261 Y HN -0.088 nan 8.280 nan 0.000 0.524 262 V N -1.622 118.104 119.914 -0.314 0.000 2.568 262 V HA -0.190 3.930 4.120 0.001 0.000 0.253 262 V C 2.107 177.856 176.094 -0.575 0.000 1.072 262 V CA 2.116 64.173 62.300 -0.405 0.000 1.084 262 V CB -1.707 29.914 31.823 -0.337 0.000 0.676 262 V HN 0.387 nan 8.190 nan 0.000 0.469 263 E N 1.087 120.888 120.200 -0.665 0.000 2.106 263 E HA -0.021 4.329 4.350 0.001 0.000 0.192 263 E C 2.263 178.713 176.600 -0.250 0.000 0.984 263 E CA 1.894 57.822 56.400 -0.787 0.000 0.806 263 E CB -0.984 28.455 29.700 -0.436 0.000 0.750 263 E HN 1.011 nan 8.360 nan 0.000 0.458 264 A N 0.248 122.817 122.820 -0.418 0.000 1.969 264 A HA -0.015 4.305 4.320 0.001 0.000 0.218 264 A C 2.505 179.856 177.584 -0.389 0.000 1.169 264 A CA 1.796 53.472 52.037 -0.602 0.000 0.635 264 A CB -0.392 17.807 19.000 -1.335 0.000 0.810 264 A HN 0.526 nan 8.150 nan 0.000 0.445 265 M N -2.462 116.898 119.600 -0.400 0.000 2.117 265 M HA -0.158 4.322 4.480 0.001 0.000 0.262 265 M C 2.133 178.356 176.300 -0.129 0.000 1.065 265 M CA 1.876 56.882 55.300 -0.489 0.000 1.114 265 M CB -0.430 31.700 32.600 -0.784 0.000 1.361 265 M HN 0.733 nan 8.290 nan 0.000 0.408 266 W N 1.550 122.745 121.300 -0.176 0.000 2.355 266 W HA -0.133 4.528 4.660 0.001 0.000 0.309 266 W C 1.799 178.356 176.519 0.063 0.000 1.206 266 W CA 1.358 58.731 57.345 0.047 0.000 1.284 266 W CB -0.451 29.090 29.460 0.135 0.000 1.145 266 W HN 0.028 nan 8.180 nan 0.000 0.502 267 L N 0.263 121.432 121.223 -0.090 0.000 2.013 267 L HA -0.341 4.000 4.340 0.001 0.000 0.212 267 L C 2.679 179.368 176.870 -0.302 0.000 1.073 267 L CA 2.075 56.733 54.840 -0.304 0.000 0.753 267 L CB -0.943 41.063 42.059 -0.089 0.000 0.890 267 L HN 0.059 nan 8.230 nan 0.000 0.432 268 M N -0.957 118.502 119.600 -0.236 0.000 2.108 268 M HA -0.280 4.200 4.480 0.001 0.000 0.257 268 M C 1.958 178.311 176.300 0.088 0.000 1.071 268 M CA 1.741 56.960 55.300 -0.136 0.000 1.093 268 M CB -0.406 32.204 32.600 0.017 0.000 1.345 268 M HN 0.184 nan 8.290 nan 0.000 0.403 269 L N -0.114 121.122 121.223 0.022 0.000 2.552 269 L HA -0.095 4.245 4.340 0.001 0.000 0.227 269 L C 2.175 178.928 176.870 -0.194 0.000 1.146 269 L CA 1.204 56.055 54.840 0.019 0.000 0.858 269 L CB -0.541 41.479 42.059 -0.065 0.000 0.969 269 L HN 0.275 nan 8.230 nan 0.000 0.451 270 Q N -1.217 118.423 119.800 -0.267 0.000 2.408 270 Q HA 0.124 4.464 4.340 0.001 0.000 0.205 270 Q C 0.620 176.562 176.000 -0.097 0.000 0.919 270 Q CA 0.121 55.746 55.803 -0.297 0.000 0.932 270 Q CB 0.115 28.516 28.738 -0.562 0.000 1.058 270 Q HN 0.411 nan 8.270 nan 0.000 0.517 271 Q N 0.619 120.444 119.800 0.041 0.000 2.584 271 Q HA 0.066 4.407 4.340 0.001 0.000 0.235 271 Q C 1.528 177.675 176.000 0.245 0.000 1.079 271 Q CA 0.796 56.683 55.803 0.139 0.000 0.977 271 Q CB 0.162 29.014 28.738 0.190 0.000 1.293 271 Q HN 0.407 nan 8.270 nan 0.000 0.553 272 E N 1.704 122.018 120.200 0.189 0.000 2.106 272 E HA -0.107 4.244 4.350 0.001 0.000 0.192 272 E C 0.106 176.879 176.600 0.288 0.000 0.984 272 E CA 1.474 57.992 56.400 0.197 0.000 0.806 272 E CB 0.057 29.825 29.700 0.115 0.000 0.750 272 E HN 0.452 nan 8.360 nan 0.000 0.458 273 K N 0.221 120.729 120.400 0.180 0.000 2.375 273 K HA 0.425 4.745 4.320 0.001 0.000 0.249 273 K C -2.771 173.634 176.600 -0.325 0.000 0.942 273 K CA -2.188 54.080 56.287 -0.032 0.000 0.806 273 K CB 2.684 35.163 32.500 -0.036 0.000 1.227 273 K HN 0.075 nan 8.250 nan 0.000 0.430 274 P HA 0.145 nan 4.420 nan 0.000 0.272 274 P C -0.959 176.152 177.300 -0.315 0.000 1.223 274 P CA 0.271 62.859 63.100 -0.853 0.000 0.784 274 P CB 0.819 31.926 31.700 -0.989 0.000 0.923 275 D N -0.363 119.935 120.400 -0.170 0.000 2.769 275 D HA 0.235 4.876 4.640 0.001 0.000 0.309 275 D C -1.732 174.393 176.300 -0.290 0.000 1.315 275 D CA -0.254 53.587 54.000 -0.265 0.000 0.780 275 D CB 1.198 41.757 40.800 -0.403 0.000 1.312 275 D HN 0.200 nan 8.370 nan 0.000 0.437 276 D N 0.487 120.623 120.400 -0.440 0.000 2.256 276 D HA 0.466 5.106 4.640 0.001 0.000 0.246 276 D C -0.749 175.300 176.300 -0.418 0.000 1.042 276 D CA -0.013 53.842 54.000 -0.240 0.000 0.841 276 D CB 1.194 41.952 40.800 -0.069 0.000 1.223 276 D HN 0.222 nan 8.370 nan 0.000 0.470 277 Y N -0.521 119.815 120.300 0.060 0.000 2.492 277 Y HA 0.350 4.900 4.550 0.001 0.000 0.346 277 Y C 0.023 175.967 175.900 0.074 0.000 0.997 277 Y CA -1.181 56.951 58.100 0.054 0.000 1.025 277 Y CB 1.580 40.049 38.460 0.014 0.000 1.263 277 Y HN 0.014 nan 8.280 nan 0.000 0.454 278 V N 3.752 123.818 119.914 0.253 0.000 2.498 278 V HA 0.427 4.547 4.120 0.001 0.000 0.279 278 V C -0.493 175.660 176.094 0.098 0.000 1.048 278 V CA -0.631 61.825 62.300 0.260 0.000 0.967 278 V CB 1.344 33.342 31.823 0.291 0.000 0.988 278 V HN 0.568 nan 8.190 nan 0.000 0.473 279 V N 4.946 124.873 119.914 0.022 0.000 2.407 279 V HA 0.905 5.025 4.120 0.001 0.000 0.291 279 V C 0.159 176.130 176.094 -0.206 0.000 1.018 279 V CA 0.007 62.082 62.300 -0.375 0.000 0.842 279 V CB 1.098 32.407 31.823 -0.856 0.000 0.996 279 V HN 1.090 nan 8.190 nan 0.000 0.426 280 A N 3.368 126.130 122.820 -0.096 0.000 2.557 280 A HA 0.756 5.077 4.320 0.001 0.000 0.292 280 A C 0.548 178.257 177.584 0.209 0.000 1.139 280 A CA 0.285 52.355 52.037 0.054 0.000 0.665 280 A CB 1.518 20.249 19.000 -0.449 0.000 1.285 280 A HN 0.837 nan 8.150 nan 0.000 0.433 281 T N -2.598 112.081 114.554 0.208 0.000 3.044 281 T HA 0.282 4.632 4.350 0.001 0.000 0.250 281 T C 0.374 175.096 174.700 0.037 0.000 1.081 281 T CA 1.225 63.431 62.100 0.176 0.000 1.040 281 T CB -0.348 68.668 68.868 0.246 0.000 0.962 281 T HN 0.925 nan 8.240 nan 0.000 0.506 282 E N 0.140 120.303 120.200 -0.063 0.000 3.496 282 E HA -0.197 4.153 4.350 0.001 0.000 0.300 282 E C -0.099 176.435 176.600 -0.109 0.000 0.877 282 E CA 0.868 57.194 56.400 -0.123 0.000 1.050 282 E CB -1.516 28.133 29.700 -0.085 0.000 1.532 282 E HN 0.802 nan 8.360 nan 0.000 0.447 283 E N 0.232 120.381 120.200 -0.084 0.000 2.176 283 E HA 0.522 4.872 4.350 0.001 0.000 0.267 283 E C -0.174 176.275 176.600 -0.252 0.000 0.893 283 E CA -0.237 56.075 56.400 -0.147 0.000 0.761 283 E CB 1.405 31.081 29.700 -0.039 0.000 1.133 283 E HN 0.187 nan 8.360 nan 0.000 0.409 284 G N 3.062 111.613 108.800 -0.415 0.000 2.420 284 G HA2 0.490 4.450 3.960 0.001 0.000 0.331 284 G HA3 0.490 4.450 3.960 0.001 0.000 0.331 284 G C -1.115 173.348 174.900 -0.729 0.000 1.168 284 G CA -0.256 44.580 45.100 -0.439 0.000 0.936 284 G HN 0.537 nan 8.290 nan 0.000 0.479 285 H N -0.462 118.441 119.070 -0.278 0.000 3.012 285 H HA 0.424 4.981 4.556 0.001 0.000 0.367 285 H C 0.005 175.310 175.328 -0.038 0.000 1.211 285 H CA -0.381 55.554 56.048 -0.189 0.000 1.139 285 H CB 2.079 31.585 29.762 -0.427 0.000 1.838 285 H HN 0.771 nan 8.280 nan 0.000 0.550 286 T N -1.819 112.867 114.554 0.221 0.000 2.847 286 T HA 0.225 4.576 4.350 0.001 0.000 0.279 286 T C 1.510 176.456 174.700 0.411 0.000 0.984 286 T CA -0.636 61.588 62.100 0.207 0.000 0.988 286 T CB 0.763 69.714 68.868 0.138 0.000 1.040 286 T HN 0.220 nan 8.240 nan 0.000 0.528 287 V N 0.689 120.798 119.914 0.325 0.000 2.515 287 V HA -0.088 4.032 4.120 0.001 0.000 0.250 287 V C 2.806 178.959 176.094 0.098 0.000 1.058 287 V CA 2.066 64.537 62.300 0.286 0.000 1.064 287 V CB -1.045 30.847 31.823 0.116 0.000 0.675 287 V HN 1.042 nan 8.190 nan 0.000 0.461 288 E N 0.313 120.523 120.200 0.016 0.000 2.077 288 E HA -0.251 4.099 4.350 0.001 0.000 0.193 288 E C 2.166 178.728 176.600 -0.063 0.000 0.989 288 E CA 1.482 57.786 56.400 -0.160 0.000 0.800 288 E CB -0.020 29.678 29.700 -0.003 0.000 0.746 288 E HN 0.718 nan 8.360 nan 0.000 0.452 289 E N -0.392 119.890 120.200 0.136 0.000 2.150 289 E HA -0.172 4.179 4.350 0.001 0.000 0.193 289 E C 1.790 178.517 176.600 0.211 0.000 0.985 289 E CA 0.655 57.171 56.400 0.192 0.000 0.814 289 E CB -0.169 29.680 29.700 0.249 0.000 0.752 289 E HN 0.289 nan 8.360 nan 0.000 0.466 290 F N 1.348 121.378 119.950 0.133 0.000 2.186 290 F HA -0.140 4.388 4.527 0.001 0.000 0.299 290 F C 1.899 177.640 175.800 -0.099 0.000 1.090 290 F CA 1.112 59.137 58.000 0.041 0.000 1.307 290 F CB 0.068 38.992 39.000 -0.126 0.000 1.019 290 F HN -0.082 nan 8.300 nan 0.000 0.489 291 L N -0.324 120.866 121.223 -0.055 0.000 2.027 291 L HA -0.225 4.116 4.340 0.001 0.000 0.206 291 L C 2.205 178.990 176.870 -0.142 0.000 1.074 291 L CA 1.355 56.001 54.840 -0.324 0.000 0.745 291 L CB -0.837 40.461 42.059 -1.269 0.000 0.898 291 L HN 0.081 nan 8.230 nan 0.000 0.433 292 D N -0.106 120.258 120.400 -0.060 0.000 2.092 292 D HA -0.167 4.473 4.640 0.001 0.000 0.193 292 D C 2.292 178.683 176.300 0.151 0.000 0.994 292 D CA 1.431 55.571 54.000 0.234 0.000 0.828 292 D CB -0.323 40.622 40.800 0.242 0.000 0.963 292 D HN 0.118 nan 8.370 nan 0.000 0.450 293 V N 1.703 121.619 119.914 0.003 0.000 2.261 293 V HA -0.269 3.852 4.120 0.001 0.000 0.246 293 V C 2.738 178.753 176.094 -0.132 0.000 1.047 293 V CA 2.173 64.403 62.300 -0.117 0.000 1.015 293 V CB -0.921 30.705 31.823 -0.329 0.000 0.642 293 V HN 0.254 nan 8.190 nan 0.000 0.446 294 S N 0.367 115.932 115.700 -0.226 0.000 2.354 294 S HA -0.231 4.239 4.470 0.001 0.000 0.219 294 S C 1.958 176.606 174.600 0.080 0.000 1.035 294 S CA 1.743 59.857 58.200 -0.144 0.000 1.037 294 S CB -1.022 62.072 63.200 -0.176 0.000 0.956 294 S HN 0.369 nan 8.310 nan 0.000 0.428 295 F N 2.952 122.920 119.950 0.030 0.000 2.095 295 F HA 0.113 4.641 4.527 0.001 0.000 0.298 295 F C 2.938 178.802 175.800 0.106 0.000 1.104 295 F CA 0.949 59.009 58.000 0.099 0.000 1.232 295 F CB -1.304 37.835 39.000 0.231 0.000 0.987 295 F HN 0.391 nan 8.300 nan 0.000 0.475 296 G N -1.642 107.347 108.800 0.316 0.000 2.450 296 G HA2 -0.363 3.598 3.960 0.001 0.000 0.220 296 G HA3 -0.363 3.598 3.960 0.001 0.000 0.220 296 G C 1.571 176.564 174.900 0.154 0.000 1.130 296 G CA 0.901 46.126 45.100 0.209 0.000 0.760 296 G HN 0.439 nan 8.290 nan 0.000 0.557 297 Y N 0.833 121.121 120.300 -0.020 0.000 2.403 297 Y HA 0.074 4.624 4.550 0.001 0.000 0.291 297 Y C 1.931 177.788 175.900 -0.071 0.000 1.143 297 Y CA 0.853 58.911 58.100 -0.070 0.000 1.257 297 Y CB 0.036 38.417 38.460 -0.131 0.000 0.984 297 Y HN 0.139 nan 8.280 nan 0.000 0.550 298 L N -0.698 120.445 121.223 -0.133 0.000 2.769 298 L HA 0.328 4.669 4.340 0.001 0.000 0.240 298 L C 1.281 178.083 176.870 -0.113 0.000 1.163 298 L CA 0.360 55.057 54.840 -0.238 0.000 0.962 298 L CB -0.185 41.719 42.059 -0.257 0.000 1.258 298 L HN 0.298 nan 8.230 nan 0.000 0.513 299 G N 1.354 110.137 108.800 -0.027 0.000 2.225 299 G HA2 -0.248 3.713 3.960 0.001 0.000 0.264 299 G HA3 -0.248 3.713 3.960 0.001 0.000 0.264 299 G C -0.272 174.675 174.900 0.079 0.000 1.060 299 G CA 0.108 45.220 45.100 0.021 0.000 0.833 299 G HN 0.260 nan 8.290 nan 0.000 0.498 300 L N -0.859 120.459 121.223 0.159 0.000 2.350 300 L HA 0.573 4.914 4.340 0.001 0.000 0.260 300 L C -0.183 176.913 176.870 0.377 0.000 1.015 300 L CA -1.340 53.675 54.840 0.291 0.000 0.821 300 L CB 1.958 44.224 42.059 0.345 0.000 1.370 300 L HN 0.098 nan 8.230 nan 0.000 0.416 301 N N 1.608 120.512 118.700 0.340 0.000 2.485 301 N HA 0.086 4.826 4.740 0.001 0.000 0.243 301 N C 0.755 176.339 175.510 0.124 0.000 0.987 301 N CA -0.511 52.613 53.050 0.125 0.000 0.940 301 N CB 0.959 39.415 38.487 -0.052 0.000 1.122 301 N HN 0.715 nan 8.380 nan 0.000 0.509 302 W N 3.665 124.934 121.300 -0.051 0.000 2.341 302 W HA -0.188 4.472 4.660 0.001 0.000 0.283 302 W C 1.230 177.611 176.519 -0.231 0.000 1.215 302 W CA 1.172 58.176 57.345 -0.568 0.000 1.211 302 W CB -0.966 27.902 29.460 -0.986 0.000 1.131 302 W HN 0.447 nan 8.180 nan 0.000 0.552 303 K N 1.654 121.539 120.400 -0.858 0.000 2.360 303 K HA -0.168 4.153 4.320 0.001 0.000 0.201 303 K C 1.323 177.696 176.600 -0.378 0.000 1.046 303 K CA 2.008 57.834 56.287 -0.768 0.000 0.945 303 K CB -0.950 31.027 32.500 -0.872 0.000 0.750 303 K HN 0.285 nan 8.250 nan 0.000 0.464 304 D N -1.524 118.662 120.400 -0.356 0.000 2.323 304 D HA 0.024 4.665 4.640 0.001 0.000 0.209 304 D C 0.801 176.709 176.300 -0.653 0.000 0.973 304 D CA 0.893 54.570 54.000 -0.538 0.000 0.874 304 D CB 0.203 40.549 40.800 -0.755 0.000 0.930 304 D HN 0.721 nan 8.370 nan 0.000 0.521 305 Y N -0.232 120.043 120.300 -0.042 0.000 2.585 305 Y HA 0.169 4.719 4.550 0.001 0.000 0.272 305 Y C 1.085 176.944 175.900 -0.068 0.000 1.119 305 Y CA -0.322 57.774 58.100 -0.007 0.000 1.255 305 Y CB 0.145 38.683 38.460 0.130 0.000 1.284 305 Y HN -0.324 nan 8.280 nan 0.000 0.499 306 V N 2.669 122.655 119.914 0.120 0.000 2.715 306 V HA 0.082 4.202 4.120 0.001 0.000 0.299 306 V C -0.073 176.014 176.094 -0.011 0.000 1.054 306 V CA -0.205 62.143 62.300 0.079 0.000 1.077 306 V CB 0.916 32.908 31.823 0.281 0.000 0.972 306 V HN 0.238 nan 8.190 nan 0.000 0.484 307 E N 3.307 123.445 120.200 -0.105 0.000 2.356 307 E HA 0.511 4.861 4.350 0.001 0.000 0.275 307 E C -1.503 175.151 176.600 0.090 0.000 0.904 307 E CA -0.901 55.449 56.400 -0.084 0.000 0.757 307 E CB 2.423 31.932 29.700 -0.318 0.000 1.232 307 E HN 0.366 nan 8.360 nan 0.000 0.442 308 I N 1.773 122.455 120.570 0.185 0.000 2.359 308 I HA 0.321 4.492 4.170 0.001 0.000 0.294 308 I C -0.357 175.963 176.117 0.338 0.000 0.987 308 I CA -0.482 60.991 61.300 0.288 0.000 1.225 308 I CB 1.101 39.277 38.000 0.292 0.000 1.366 308 I HN 0.470 nan 8.210 nan 0.000 0.466 309 D N 4.412 125.047 120.400 0.392 0.000 2.593 309 D HA 0.359 4.999 4.640 0.001 0.000 0.251 309 D C 0.813 177.269 176.300 0.261 0.000 1.140 309 D CA -0.275 53.871 54.000 0.243 0.000 0.855 309 D CB 2.017 42.875 40.800 0.097 0.000 1.267 309 D HN 0.592 nan 8.370 nan 0.000 0.532 310 Q N 2.616 122.541 119.800 0.208 0.000 2.308 310 Q HA -0.214 4.126 4.340 0.001 0.000 0.209 310 Q C 2.058 178.177 176.000 0.198 0.000 0.985 310 Q CA 2.518 58.467 55.803 0.242 0.000 0.881 310 Q CB -1.097 27.627 28.738 -0.022 0.000 0.917 310 Q HN 0.683 nan 8.270 nan 0.000 0.443 311 R N -0.560 119.904 120.500 -0.060 0.000 2.241 311 R HA -0.038 4.303 4.340 0.001 0.000 0.224 311 R C 1.855 178.051 176.300 -0.174 0.000 1.101 311 R CA 1.507 57.483 56.100 -0.206 0.000 0.995 311 R CB -1.177 28.871 30.300 -0.421 0.000 0.870 311 R HN 0.903 nan 8.270 nan 0.000 0.463 312 Y N -1.908 118.469 120.300 0.128 0.000 2.457 312 Y HA 0.329 4.880 4.550 0.001 0.000 0.263 312 Y C 0.060 175.926 175.900 -0.055 0.000 1.164 312 Y CA -1.090 57.021 58.100 0.018 0.000 1.274 312 Y CB 0.345 38.787 38.460 -0.030 0.000 1.097 312 Y HN 0.182 nan 8.280 nan 0.000 0.523 313 F N 1.024 121.038 119.950 0.106 0.000 2.399 313 F HA 0.354 4.881 4.527 0.001 0.000 0.342 313 F C 0.538 176.327 175.800 -0.019 0.000 1.106 313 F CA -0.563 57.466 58.000 0.049 0.000 1.196 313 F CB 0.679 39.691 39.000 0.019 0.000 1.163 313 F HN -0.191 nan 8.300 nan 0.000 0.547 314 R N 3.017 123.574 120.500 0.096 0.000 2.598 314 R HA 0.299 4.639 4.340 0.001 0.000 0.279 314 R C -1.626 174.538 176.300 -0.227 0.000 0.984 314 R CA -1.477 54.545 56.100 -0.131 0.000 0.999 314 R CB 0.507 30.754 30.300 -0.088 0.000 1.114 314 R HN 0.355 nan 8.270 nan 0.000 0.493 315 P HA -0.171 nan 4.420 nan 0.000 0.216 315 P C -0.587 176.615 177.300 -0.163 0.000 1.153 315 P CA 1.301 64.174 63.100 -0.378 0.000 0.858 315 P CB 0.344 31.692 31.700 -0.587 0.000 0.789 316 A N -0.811 121.933 122.820 -0.128 0.000 2.353 316 A HA 0.518 4.839 4.320 0.001 0.000 0.299 316 A C -0.672 176.998 177.584 0.143 0.000 1.089 316 A CA -0.379 51.717 52.037 0.098 0.000 0.736 316 A CB 1.147 20.290 19.000 0.238 0.000 1.195 316 A HN -0.089 nan 8.150 nan 0.000 0.447 317 E N 1.344 121.612 120.200 0.113 0.000 2.227 317 E HA 0.619 4.969 4.350 0.001 0.000 0.268 317 E C -1.237 175.426 176.600 0.104 0.000 0.990 317 E CA -0.400 56.068 56.400 0.113 0.000 0.856 317 E CB 1.675 31.436 29.700 0.102 0.000 1.159 317 E HN 0.368 nan 8.360 nan 0.000 0.401 318 V N 4.603 124.570 119.914 0.088 0.000 2.293 318 V HA 0.150 4.270 4.120 0.001 0.000 0.275 318 V C -0.047 176.071 176.094 0.039 0.000 1.021 318 V CA -0.489 61.851 62.300 0.066 0.000 0.815 318 V CB 1.088 32.948 31.823 0.061 0.000 1.025 318 V HN 0.710 nan 8.190 nan 0.000 0.448 319 D N 2.509 122.930 120.400 0.034 0.000 2.077 319 D HA -0.041 4.599 4.640 0.001 0.000 0.196 319 D C 0.892 177.191 176.300 -0.002 0.000 0.986 319 D CA 1.510 55.523 54.000 0.021 0.000 0.829 319 D CB 0.159 40.973 40.800 0.023 0.000 0.983 319 D HN 0.484 nan 8.370 nan 0.000 0.453 320 N N 0.086 118.784 118.700 -0.002 0.000 2.519 320 N HA 0.257 4.998 4.740 0.001 0.000 0.286 320 N C -1.702 173.808 175.510 -0.000 0.000 1.079 320 N CA -0.250 52.788 53.050 -0.021 0.000 0.878 320 N CB 0.980 39.453 38.487 -0.023 0.000 1.375 320 N HN -0.076 nan 8.380 nan 0.000 0.514 321 L N 2.425 123.644 121.223 -0.006 0.000 2.325 321 L HA 0.511 4.852 4.340 0.001 0.000 0.281 321 L C -0.208 176.737 176.870 0.124 0.000 1.004 321 L CA -0.444 54.461 54.840 0.107 0.000 0.823 321 L CB 1.860 43.982 42.059 0.104 0.000 1.236 321 L HN 0.415 nan 8.230 nan 0.000 0.415 322 Q N 2.459 122.348 119.800 0.149 0.000 2.275 322 Q HA 0.463 4.804 4.340 0.001 0.000 0.258 322 Q C -0.803 175.052 176.000 -0.241 0.000 0.960 322 Q CA -0.470 55.290 55.803 -0.071 0.000 0.801 322 Q CB 2.294 30.963 28.738 -0.116 0.000 1.302 322 Q HN 0.771 nan 8.270 nan 0.000 0.433 323 G N 1.610 109.904 108.800 -0.843 0.000 2.504 323 G HA2 0.292 4.253 3.960 0.001 0.000 0.288 323 G HA3 0.292 4.253 3.960 0.001 0.000 0.288 323 G C -0.946 173.680 174.900 -0.457 0.000 1.182 323 G CA -0.173 44.308 45.100 -1.030 0.000 0.894 323 G HN 0.604 nan 8.290 nan 0.000 0.521 324 D N 0.099 120.331 120.400 -0.281 0.000 2.461 324 D HA 0.447 5.088 4.640 0.001 0.000 0.240 324 D C 0.523 176.780 176.300 -0.072 0.000 1.094 324 D CA -0.625 53.292 54.000 -0.138 0.000 0.868 324 D CB 1.166 41.910 40.800 -0.093 0.000 1.062 324 D HN 0.333 nan 8.370 nan 0.000 0.530 325 A N 2.980 125.775 122.820 -0.041 0.000 2.532 325 A HA 0.193 4.513 4.320 0.001 0.000 0.273 325 A C 1.796 179.429 177.584 0.082 0.000 1.342 325 A CA -0.207 51.858 52.037 0.045 0.000 0.929 325 A CB -0.110 18.953 19.000 0.104 0.000 1.051 325 A HN 0.476 nan 8.150 nan 0.000 0.521 326 S N 0.531 116.260 115.700 0.048 0.000 2.365 326 S HA -0.229 4.242 4.470 0.001 0.000 0.225 326 S C 2.007 176.659 174.600 0.087 0.000 1.039 326 S CA 1.935 60.167 58.200 0.053 0.000 1.033 326 S CB -0.171 63.047 63.200 0.029 0.000 0.887 326 S HN 0.769 nan 8.310 nan 0.000 0.447 327 K N 1.141 121.605 120.400 0.107 0.000 2.097 327 K HA -0.050 4.270 4.320 0.001 0.000 0.206 327 K C 2.205 178.947 176.600 0.237 0.000 1.049 327 K CA 1.113 57.492 56.287 0.155 0.000 0.933 327 K CB -0.296 32.289 32.500 0.140 0.000 0.717 327 K HN 0.320 nan 8.250 nan 0.000 0.442 328 A N 1.090 124.050 122.820 0.233 0.000 1.898 328 A HA -0.142 4.178 4.320 0.001 0.000 0.216 328 A C 2.301 179.998 177.584 0.188 0.000 1.181 328 A CA 2.253 54.407 52.037 0.195 0.000 0.620 328 A CB -0.833 18.262 19.000 0.158 0.000 0.819 328 A HN 0.426 nan 8.150 nan 0.000 0.442 329 K N -0.962 119.547 120.400 0.182 0.000 2.002 329 K HA -0.092 4.228 4.320 0.001 0.000 0.209 329 K C 2.175 178.832 176.600 0.094 0.000 1.048 329 K CA 2.502 58.864 56.287 0.126 0.000 0.930 329 K CB -1.658 30.888 32.500 0.077 0.000 0.714 329 K HN 0.785 nan 8.250 nan 0.000 0.438 330 E N 0.201 120.457 120.200 0.093 0.000 2.106 330 E HA 0.033 4.383 4.350 0.001 0.000 0.192 330 E C 2.298 178.952 176.600 0.090 0.000 0.984 330 E CA 1.490 57.938 56.400 0.079 0.000 0.806 330 E CB -0.614 29.129 29.700 0.071 0.000 0.750 330 E HN 0.366 nan 8.360 nan 0.000 0.458 331 V N 0.013 120.002 119.914 0.124 0.000 2.575 331 V HA 0.045 4.166 4.120 0.001 0.000 0.242 331 V C 2.496 178.635 176.094 0.075 0.000 1.045 331 V CA 1.237 63.617 62.300 0.132 0.000 1.065 331 V CB -0.035 31.945 31.823 0.261 0.000 0.717 331 V HN 0.507 nan 8.190 nan 0.000 0.467 332 L N 0.253 121.499 121.223 0.039 0.000 2.529 332 L HA 0.383 4.724 4.340 0.001 0.000 0.223 332 L C 1.856 178.777 176.870 0.086 0.000 1.113 332 L CA 0.865 55.703 54.840 -0.003 0.000 0.861 332 L CB -0.388 41.605 42.059 -0.108 0.000 1.012 332 L HN 0.521 nan 8.230 nan 0.000 0.461 333 G N -0.171 108.689 108.800 0.100 0.000 2.168 333 G HA2 -0.331 3.630 3.960 0.001 0.000 0.263 333 G HA3 -0.331 3.630 3.960 0.001 0.000 0.263 333 G C -0.010 174.952 174.900 0.103 0.000 0.977 333 G CA 0.146 45.298 45.100 0.086 0.000 0.659 333 G HN 0.405 nan 8.290 nan 0.000 0.533 334 W N 1.182 122.463 121.300 -0.032 0.000 2.190 334 W HA 0.535 5.196 4.660 0.001 0.000 0.330 334 W C 0.253 176.748 176.519 -0.040 0.000 1.299 334 W CA 0.947 58.266 57.345 -0.044 0.000 1.215 334 W CB 0.404 29.806 29.460 -0.098 0.000 1.147 334 W HN 0.763 nan 8.180 nan 0.000 0.563 335 K N 6.957 126.675 120.400 -1.137 0.000 2.543 335 K HA 0.433 4.754 4.320 0.001 0.000 0.255 335 K C -3.008 172.720 176.600 -1.453 0.000 0.934 335 K CA -1.478 54.174 56.287 -1.057 0.000 0.810 335 K CB 0.991 33.222 32.500 -0.448 0.000 1.315 335 K HN 0.487 nan 8.250 nan 0.000 0.433 336 P HA 0.275 nan 4.420 nan 0.000 0.271 336 P C 0.421 177.572 177.300 -0.248 0.000 1.216 336 P CA 0.489 63.258 63.100 -0.551 0.000 0.771 336 P CB 1.554 33.208 31.700 -0.076 0.000 0.864 337 Q N 2.583 122.323 119.800 -0.100 0.000 2.297 337 Q HA 0.153 4.493 4.340 0.001 0.000 0.203 337 Q C 0.954 176.954 176.000 -0.001 0.000 0.931 337 Q CA 0.742 56.514 55.803 -0.051 0.000 0.885 337 Q CB -0.292 28.434 28.738 -0.020 0.000 0.991 337 Q HN 0.415 nan 8.270 nan 0.000 0.498 338 V N 1.429 121.380 119.914 0.062 0.000 2.383 338 V HA 0.657 4.778 4.120 0.001 0.000 0.275 338 V C 0.781 176.923 176.094 0.081 0.000 1.036 338 V CA -0.510 61.805 62.300 0.024 0.000 0.889 338 V CB 0.898 32.698 31.823 -0.039 0.000 0.985 338 V HN 0.498 nan 8.190 nan 0.000 0.459 339 G N 2.023 110.852 108.800 0.048 0.000 2.522 339 G HA2 0.356 4.316 3.960 0.001 0.000 0.304 339 G HA3 0.356 4.316 3.960 0.001 0.000 0.304 339 G C 0.370 175.361 174.900 0.152 0.000 1.210 339 G CA -0.413 44.759 45.100 0.120 0.000 0.960 339 G HN 0.643 nan 8.290 nan 0.000 0.497 340 F N 0.695 120.700 119.950 0.091 0.000 2.043 340 F HA -0.144 4.383 4.527 0.001 0.000 0.297 340 F C 2.969 178.716 175.800 -0.088 0.000 1.121 340 F CA 3.122 61.165 58.000 0.072 0.000 1.199 340 F CB -0.219 38.861 39.000 0.132 0.000 0.968 340 F HN 0.557 nan 8.300 nan 0.000 0.478 341 E N 0.706 120.771 120.200 -0.226 0.000 2.058 341 E HA -0.313 4.037 4.350 0.001 0.000 0.194 341 E C 2.101 178.445 176.600 -0.426 0.000 0.997 341 E CA 1.801 57.951 56.400 -0.416 0.000 0.801 341 E CB -1.016 28.569 29.700 -0.192 0.000 0.746 341 E HN 0.589 nan 8.360 nan 0.000 0.450 342 K N -0.677 119.560 120.400 -0.273 0.000 2.097 342 K HA -0.053 4.267 4.320 0.001 0.000 0.206 342 K C 2.259 178.664 176.600 -0.324 0.000 1.049 342 K CA 1.296 57.418 56.287 -0.274 0.000 0.933 342 K CB -0.235 32.153 32.500 -0.186 0.000 0.717 342 K HN 0.320 nan 8.250 nan 0.000 0.442 343 L N 0.590 121.637 121.223 -0.293 0.000 2.027 343 L HA -0.131 4.209 4.340 0.001 0.000 0.206 343 L C 1.931 178.596 176.870 -0.342 0.000 1.074 343 L CA 1.421 56.103 54.840 -0.264 0.000 0.745 343 L CB -0.388 41.619 42.059 -0.087 0.000 0.898 343 L HN -0.028 nan 8.230 nan 0.000 0.433 344 V N -0.059 119.520 119.914 -0.559 0.000 2.287 344 V HA -0.323 3.797 4.120 0.001 0.000 0.248 344 V C 2.567 178.320 176.094 -0.568 0.000 1.053 344 V CA 2.273 64.144 62.300 -0.715 0.000 1.027 344 V CB -0.795 30.325 31.823 -1.172 0.000 0.646 344 V HN 0.465 nan 8.190 nan 0.000 0.447 345 K N -0.521 119.498 120.400 -0.634 0.000 2.148 345 K HA -0.124 4.197 4.320 0.001 0.000 0.204 345 K C 2.170 178.549 176.600 -0.368 0.000 1.050 345 K CA 1.543 57.392 56.287 -0.731 0.000 0.942 345 K CB -0.241 31.700 32.500 -0.931 0.000 0.724 345 K HN 0.429 nan 8.250 nan 0.000 0.446 346 M N 0.443 119.857 119.600 -0.309 0.000 2.132 346 M HA -0.161 4.319 4.480 0.001 0.000 0.263 346 M C 1.992 178.211 176.300 -0.134 0.000 1.065 346 M CA 1.630 56.803 55.300 -0.212 0.000 1.122 346 M CB 0.043 32.477 32.600 -0.277 0.000 1.365 346 M HN 0.151 nan 8.290 nan 0.000 0.411 347 M N -0.746 118.773 119.600 -0.134 0.000 2.175 347 M HA -0.153 4.327 4.480 0.001 0.000 0.264 347 M C 1.974 178.245 176.300 -0.048 0.000 1.063 347 M CA 1.037 56.303 55.300 -0.057 0.000 1.119 347 M CB -0.307 32.282 32.600 -0.017 0.000 1.377 347 M HN 0.180 nan 8.290 nan 0.000 0.415 348 V N 0.511 120.379 119.914 -0.076 0.000 2.358 348 V HA -0.262 3.858 4.120 0.001 0.000 0.246 348 V C 1.727 177.830 176.094 0.015 0.000 1.047 348 V CA 1.844 64.132 62.300 -0.021 0.000 1.035 348 V CB -0.699 31.157 31.823 0.055 0.000 0.658 348 V HN 0.382 nan 8.190 nan 0.000 0.452 349 D N -0.264 120.162 120.400 0.043 0.000 2.104 349 D HA -0.145 4.496 4.640 0.001 0.000 0.194 349 D C 2.296 178.589 176.300 -0.011 0.000 0.994 349 D CA 1.109 55.128 54.000 0.032 0.000 0.830 349 D CB -0.198 40.621 40.800 0.031 0.000 0.959 349 D HN 0.379 nan 8.370 nan 0.000 0.452 350 E N 0.703 120.892 120.200 -0.018 0.000 2.051 350 E HA -0.127 4.223 4.350 0.001 0.000 0.192 350 E C 1.626 178.214 176.600 -0.019 0.000 0.991 350 E CA 0.849 57.239 56.400 -0.017 0.000 0.799 350 E CB -0.322 29.373 29.700 -0.007 0.000 0.748 350 E HN 0.284 nan 8.360 nan 0.000 0.449 351 D N 0.188 120.577 120.400 -0.020 0.000 2.269 351 D HA -0.084 4.556 4.640 0.001 0.000 0.208 351 D C 1.873 178.149 176.300 -0.040 0.000 0.963 351 D CA 0.171 54.156 54.000 -0.024 0.000 0.864 351 D CB -0.023 40.764 40.800 -0.022 0.000 0.936 351 D HN 0.052 nan 8.370 nan 0.000 0.505 352 L N 0.823 122.017 121.223 -0.048 0.000 2.072 352 L HA -0.063 4.277 4.340 0.001 0.000 0.205 352 L C 2.002 178.841 176.870 -0.051 0.000 1.079 352 L CA 1.652 56.453 54.840 -0.065 0.000 0.752 352 L CB -0.495 41.518 42.059 -0.077 0.000 0.906 352 L HN -0.207 nan 8.230 nan 0.000 0.436 353 E N -0.408 119.767 120.200 -0.041 0.000 2.110 353 E HA -0.248 4.102 4.350 0.001 0.000 0.193 353 E C 2.064 178.646 176.600 -0.031 0.000 0.988 353 E CA 1.592 57.970 56.400 -0.036 0.000 0.804 353 E CB -0.558 29.124 29.700 -0.031 0.000 0.745 353 E HN 0.405 nan 8.360 nan 0.000 0.458 354 L N 0.243 121.450 121.223 -0.027 0.000 2.017 354 L HA -0.015 4.325 4.340 0.001 0.000 0.208 354 L C 2.216 179.074 176.870 -0.021 0.000 1.073 354 L CA 2.325 57.153 54.840 -0.021 0.000 0.745 354 L CB -1.177 40.873 42.059 -0.015 0.000 0.894 354 L HN 0.177 nan 8.230 nan 0.000 0.432 355 A N -0.693 122.111 122.820 -0.028 0.000 1.902 355 A HA -0.242 4.078 4.320 0.001 0.000 0.217 355 A C 2.329 179.897 177.584 -0.026 0.000 1.181 355 A CA 2.000 54.020 52.037 -0.029 0.000 0.623 355 A CB -0.534 18.439 19.000 -0.046 0.000 0.818 355 A HN 0.521 nan 8.150 nan 0.000 0.443 356 K N -0.902 119.478 120.400 -0.032 0.000 2.097 356 K HA -0.132 4.188 4.320 0.001 0.000 0.206 356 K C 2.354 178.941 176.600 -0.022 0.000 1.049 356 K CA 1.291 57.560 56.287 -0.029 0.000 0.933 356 K CB -0.171 32.308 32.500 -0.035 0.000 0.717 356 K HN 0.475 nan 8.250 nan 0.000 0.442 357 R N 1.700 122.187 120.500 -0.022 0.000 2.081 357 R HA -0.162 4.178 4.340 0.001 0.000 0.235 357 R C 1.624 177.916 176.300 -0.013 0.000 1.131 357 R CA 1.641 57.728 56.100 -0.021 0.000 0.960 357 R CB 0.055 30.342 30.300 -0.021 0.000 0.856 357 R HN 0.270 nan 8.270 nan 0.000 0.436 358 E N 0.007 120.203 120.200 -0.007 0.000 2.152 358 E HA -0.191 4.160 4.350 0.001 0.000 0.192 358 E C 1.870 178.476 176.600 0.010 0.000 0.983 358 E CA 0.881 57.284 56.400 0.005 0.000 0.818 358 E CB 0.033 29.736 29.700 0.006 0.000 0.758 358 E HN 0.107 nan 8.360 nan 0.000 0.467 359 K N 1.220 121.621 120.400 0.002 0.000 2.057 359 K HA -0.121 4.200 4.320 0.001 0.000 0.207 359 K C 1.921 178.529 176.600 0.013 0.000 1.049 359 K CA 0.922 57.212 56.287 0.005 0.000 0.931 359 K CB -0.347 32.149 32.500 -0.006 0.000 0.714 359 K HN -0.061 nan 8.250 nan 0.000 0.440 360 V N 1.113 121.031 119.914 0.006 0.000 2.343 360 V HA -0.231 3.890 4.120 0.001 0.000 0.247 360 V C 2.260 178.373 176.094 0.033 0.000 1.051 360 V CA 1.755 64.061 62.300 0.009 0.000 1.036 360 V CB -0.419 31.397 31.823 -0.012 0.000 0.654 360 V HN 0.296 nan 8.190 nan 0.000 0.451 361 L N -0.614 120.629 121.223 0.032 0.000 2.093 361 L HA -0.130 4.211 4.340 0.001 0.000 0.208 361 L C 2.444 179.386 176.870 0.119 0.000 1.085 361 L CA 1.026 55.913 54.840 0.078 0.000 0.755 361 L CB -0.613 41.479 42.059 0.055 0.000 0.904 361 L HN 0.214 nan 8.230 nan 0.000 0.435 362 V N -0.367 119.589 119.914 0.071 0.000 2.307 362 V HA -0.264 3.856 4.120 0.001 0.000 0.245 362 V C 2.108 178.237 176.094 0.058 0.000 1.045 362 V CA 1.813 64.149 62.300 0.059 0.000 1.024 362 V CB -0.497 31.349 31.823 0.038 0.000 0.651 362 V HN 0.393 nan 8.190 nan 0.000 0.449 363 D N 0.833 121.265 120.400 0.053 0.000 2.123 363 D HA -0.130 4.510 4.640 0.001 0.000 0.196 363 D C 2.014 178.355 176.300 0.070 0.000 0.992 363 D CA 1.751 55.780 54.000 0.047 0.000 0.833 363 D CB -0.312 40.509 40.800 0.036 0.000 0.954 363 D HN 0.461 nan 8.370 nan 0.000 0.455 364 A N -0.444 122.451 122.820 0.125 0.000 2.235 364 A HA 0.365 4.685 4.320 0.001 0.000 0.208 364 A C 1.772 179.454 177.584 0.164 0.000 1.172 364 A CA 1.135 53.298 52.037 0.211 0.000 0.786 364 A CB -0.419 18.791 19.000 0.350 0.000 0.804 364 A HN 0.272 nan 8.150 nan 0.000 0.479 365 G N -2.358 106.489 108.800 0.078 0.000 2.155 365 G HA2 -0.369 3.592 3.960 0.001 0.000 0.257 365 G HA3 -0.369 3.592 3.960 0.001 0.000 0.257 365 G C 0.548 175.380 174.900 -0.113 0.000 0.983 365 G CA 0.868 45.944 45.100 -0.041 0.000 0.676 365 G HN 0.557 nan 8.290 nan 0.000 0.528 366 Y N -0.837 119.462 120.300 -0.000 0.000 2.448 366 Y HA 0.465 5.016 4.550 0.001 0.000 0.289 366 Y C 1.960 177.861 175.900 0.001 0.000 1.114 366 Y CA 1.191 59.291 58.100 -0.000 0.000 1.235 366 Y CB 0.319 38.778 38.460 -0.002 0.000 1.045 366 Y HN 0.407 nan 8.280 nan 0.000 0.554 367 M N 0.516 120.202 119.600 0.143 0.000 2.404 367 M HA 0.400 4.880 4.480 0.001 0.000 0.338 367 M C -0.181 176.148 176.300 0.048 0.000 1.150 367 M CA -0.207 55.143 55.300 0.084 0.000 1.016 367 M CB 0.956 33.600 32.600 0.074 0.000 1.672 367 M HN 0.242 nan 8.290 nan 0.000 0.448 368 D N 0.000 120.421 120.400 0.035 0.000 6.856 368 D HA 0.000 4.640 4.640 0.001 0.000 0.175 368 D CA 0.000 54.013 54.000 0.022 0.000 0.868 368 D CB 0.000 40.810 40.800 0.017 0.000 0.688 368 D HN 0.000 nan 8.370 nan 0.000 0.683