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 3dcd_1_B DATA FIRST_RESID 2 DATA SEQUENCE DYTIENNXIK VVISDHGAEI QSVKSAHTDE EFXWQANPEI WGRHAPVLFP DATA SEQUENCE IVGRLKNDEY TYKGKTYHLG QHGFARNADF EVENHTKESI TFLLKDNEET DATA SEQUENCE RKVYPFKFEF RVNYNLXNNL LEENFSVVNK SDETXIFGVG GHPGFNLPTD DATA SEQUENCE HGENKEDFYF DXHPSVTRVR IPLKDASLDW NNRSLAPTDS LIALSDDLFK DATA SEQUENCE DDALIYELRG NDNKVSLRTD KNKFHVNVWT RDAPFVGIWS QYPKTDNYVC DATA SEQUENCE IEPWWGIADR DDADGDLEHK YGXNHLKPGK EFQAGFSXTY HSTTDEVKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.028 176.300 -0.454 0.000 2.045 2 D CA 0.000 53.871 54.000 -0.215 0.000 0.868 2 D CB 0.000 40.718 40.800 -0.136 0.000 0.688 3 Y N -0.310 120.001 120.300 0.019 0.000 2.524 3 Y HA 0.557 5.106 4.550 -0.000 0.000 0.347 3 Y C 0.188 176.088 175.900 0.000 0.000 1.005 3 Y CA -0.629 57.475 58.100 0.007 0.000 1.025 3 Y CB 2.540 40.924 38.460 -0.128 0.000 1.275 3 Y HN 0.002 nan 8.280 nan 0.000 0.460 4 T N 4.851 119.539 114.554 0.224 0.000 2.797 4 T HA 0.648 4.998 4.350 -0.000 0.000 0.279 4 T C -0.541 174.305 174.700 0.242 0.000 0.991 4 T CA -0.613 61.578 62.100 0.153 0.000 0.979 4 T CB 0.393 69.316 68.868 0.092 0.000 0.943 4 T HN 0.542 nan 8.240 nan 0.000 0.444 5 I N 1.047 121.702 120.570 0.140 0.000 2.474 5 I HA 0.878 5.048 4.170 -0.000 0.000 0.294 5 I C -0.409 175.742 176.117 0.057 0.000 1.005 5 I CA -0.891 60.487 61.300 0.130 0.000 1.113 5 I CB 1.908 39.975 38.000 0.113 0.000 1.289 5 I HN 0.737 nan 8.210 nan 0.000 0.436 6 E N 4.021 124.245 120.200 0.040 0.000 2.445 6 E HA 0.566 4.916 4.350 -0.000 0.000 0.279 6 E C -1.828 174.775 176.600 0.004 0.000 1.018 6 E CA -1.009 55.398 56.400 0.012 0.000 0.816 6 E CB 2.138 31.838 29.700 0.000 0.000 1.356 6 E HN 0.641 nan 8.360 nan 0.000 0.462 7 N N -0.303 118.393 118.700 -0.008 0.000 2.831 7 N HA 0.380 5.120 4.740 -0.000 0.000 0.276 7 N C -1.067 174.424 175.510 -0.032 0.000 1.416 7 N CA -0.689 52.356 53.050 -0.009 0.000 0.799 7 N CB 1.523 40.012 38.487 0.004 0.000 1.554 7 N HN 0.469 nan 8.380 nan 0.000 0.541 11 K N 4.691 125.072 120.400 -0.032 0.000 2.323 11 K HA 0.794 5.114 4.320 -0.000 0.000 0.259 11 K C -1.665 174.910 176.600 -0.042 0.000 0.947 11 K CA -0.419 55.851 56.287 -0.028 0.000 0.819 11 K CB 1.947 34.432 32.500 -0.024 0.000 1.109 11 K HN 0.396 nan 8.250 nan 0.000 0.429 12 V N 4.239 124.130 119.914 -0.038 0.000 2.495 12 V HA 0.403 4.522 4.120 -0.000 0.000 0.298 12 V C -0.560 175.500 176.094 -0.056 0.000 1.031 12 V CA -0.957 61.304 62.300 -0.064 0.000 0.871 12 V CB 1.769 33.547 31.823 -0.075 0.000 0.988 12 V HN 0.503 nan 8.190 nan 0.000 0.432 13 V N 6.154 126.015 119.914 -0.087 0.000 2.417 13 V HA 0.589 4.709 4.120 -0.000 0.000 0.291 13 V C -0.359 175.655 176.094 -0.133 0.000 1.024 13 V CA -0.361 61.891 62.300 -0.081 0.000 0.861 13 V CB 1.601 33.370 31.823 -0.090 0.000 0.985 13 V HN 0.710 nan 8.190 nan 0.000 0.436 14 I N 2.983 123.508 120.570 -0.075 0.000 2.582 14 I HA 0.467 4.637 4.170 -0.000 0.000 0.292 14 I C -0.009 176.111 176.117 0.004 0.000 1.066 14 I CA -0.390 60.832 61.300 -0.131 0.000 1.053 14 I CB 2.292 40.188 38.000 -0.173 0.000 1.241 14 I HN 0.584 nan 8.210 nan 0.000 0.421 15 S N 2.387 118.013 115.700 -0.123 0.000 2.554 15 S HA 0.168 4.638 4.470 -0.000 0.000 0.278 15 S C 0.762 175.264 174.600 -0.164 0.000 1.242 15 S CA -0.646 57.537 58.200 -0.029 0.000 1.051 15 S CB 0.922 64.109 63.200 -0.022 0.000 0.986 15 S HN 0.727 nan 8.310 nan 0.000 0.502 16 D N 1.645 122.138 120.400 0.156 0.000 2.310 16 D HA -0.144 4.495 4.640 -0.000 0.000 0.212 16 D C 0.615 176.991 176.300 0.126 0.000 0.965 16 D CA 0.788 54.870 54.000 0.136 0.000 0.879 16 D CB -0.534 40.569 40.800 0.505 0.000 0.921 16 D HN 0.689 nan 8.370 nan 0.000 0.510 17 H N 0.474 119.568 119.070 0.041 0.000 3.086 17 H HA 0.325 4.880 4.556 -0.000 0.000 0.265 17 H C 1.285 176.629 175.328 0.026 0.000 1.092 17 H CA 0.876 56.971 56.048 0.080 0.000 1.487 17 H CB -0.096 29.701 29.762 0.057 0.000 1.514 17 H HN 0.336 nan 8.280 nan 0.000 0.497 18 G N 3.756 112.472 108.800 -0.141 0.000 2.168 18 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.263 18 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.263 18 G C 0.797 175.452 174.900 -0.407 0.000 0.977 18 G CA 0.429 45.477 45.100 -0.088 0.000 0.659 18 G HN 1.472 nan 8.290 nan 0.000 0.533 19 A N -1.036 121.295 122.820 -0.816 0.000 2.704 19 A HA -0.124 4.195 4.320 -0.000 0.000 0.299 19 A C 0.431 177.663 177.584 -0.587 0.000 1.507 19 A CA 2.490 53.783 52.037 -1.241 0.000 0.776 19 A CB -1.520 16.545 19.000 -1.559 0.000 1.027 19 A HN 1.792 nan 8.150 nan 0.000 0.475 20 E N -0.142 119.821 120.200 -0.395 0.000 2.156 20 E HA 0.546 4.896 4.350 -0.000 0.000 0.279 20 E C 0.020 176.480 176.600 -0.233 0.000 0.965 20 E CA -0.914 55.382 56.400 -0.173 0.000 0.789 20 E CB 0.561 30.227 29.700 -0.056 0.000 1.098 20 E HN 0.509 nan 8.360 nan 0.000 0.397 21 I N 4.746 125.180 120.570 -0.226 0.000 2.741 21 I HA -0.151 4.019 4.170 -0.000 0.000 0.288 21 I C 1.416 177.380 176.117 -0.256 0.000 1.192 21 I CA 0.228 61.369 61.300 -0.266 0.000 1.426 21 I CB 0.695 38.594 38.000 -0.169 0.000 1.367 21 I HN 0.591 nan 8.210 nan 0.000 0.563 22 Q N 3.462 123.052 119.800 -0.349 0.000 2.349 22 Q HA 0.151 4.491 4.340 -0.000 0.000 0.209 22 Q C 0.467 176.187 176.000 -0.467 0.000 0.920 22 Q CA 0.502 55.923 55.803 -0.637 0.000 0.901 22 Q CB 0.591 29.047 28.738 -0.469 0.000 1.021 22 Q HN 0.692 nan 8.270 nan 0.000 0.519 23 S N -0.420 115.144 115.700 -0.227 0.000 2.543 23 S HA 0.502 4.972 4.470 -0.000 0.000 0.273 23 S C -1.665 172.895 174.600 -0.067 0.000 1.152 23 S CA -0.610 57.524 58.200 -0.110 0.000 0.910 23 S CB 1.521 64.656 63.200 -0.107 0.000 1.105 23 S HN -0.115 nan 8.310 nan 0.000 0.465 24 V N 4.818 124.728 119.914 -0.007 0.000 2.443 24 V HA 0.587 4.707 4.120 -0.000 0.000 0.293 24 V C -0.509 175.634 176.094 0.081 0.000 1.021 24 V CA -0.620 61.642 62.300 -0.063 0.000 0.848 24 V CB 1.681 33.325 31.823 -0.299 0.000 0.998 24 V HN 0.839 nan 8.190 nan 0.000 0.424 25 K N 2.058 122.492 120.400 0.057 0.000 2.378 25 K HA 0.528 4.848 4.320 -0.000 0.000 0.252 25 K C -0.196 176.490 176.600 0.144 0.000 0.931 25 K CA -0.472 55.883 56.287 0.113 0.000 0.794 25 K CB 2.149 34.667 32.500 0.030 0.000 1.181 25 K HN 0.663 nan 8.250 nan 0.000 0.425 26 S N 1.817 117.677 115.700 0.267 0.000 2.525 26 S HA 0.063 4.533 4.470 -0.000 0.000 0.285 26 S C 1.125 175.768 174.600 0.071 0.000 1.283 26 S CA -0.017 58.315 58.200 0.220 0.000 1.072 26 S CB 0.717 64.101 63.200 0.308 0.000 0.867 26 S HN 0.708 nan 8.310 nan 0.000 0.492 27 A N 5.165 127.972 122.820 -0.022 0.000 2.119 27 A HA -0.011 4.308 4.320 -0.000 0.000 0.217 27 A C 1.814 179.289 177.584 -0.181 0.000 1.153 27 A CA 0.955 52.912 52.037 -0.133 0.000 0.692 27 A CB -0.553 18.311 19.000 -0.227 0.000 0.799 27 A HN 0.988 nan 8.150 nan 0.000 0.458 28 H N -0.627 118.465 119.070 0.036 0.000 2.399 28 H HA -0.013 4.543 4.556 -0.000 0.000 0.300 28 H C 2.248 177.594 175.328 0.031 0.000 1.048 28 H CA 2.009 58.074 56.048 0.028 0.000 1.370 28 H CB -0.096 29.678 29.762 0.021 0.000 1.428 28 H HN 0.659 nan 8.280 nan 0.000 0.534 29 T N -2.741 111.906 114.554 0.155 0.000 3.001 29 T HA 0.061 4.411 4.350 -0.000 0.000 0.251 29 T C 0.337 175.068 174.700 0.052 0.000 1.040 29 T CA 0.382 62.541 62.100 0.098 0.000 0.985 29 T CB 0.540 69.469 68.868 0.102 0.000 1.011 29 T HN 0.041 nan 8.240 nan 0.000 0.509 30 D N 0.693 121.120 120.400 0.045 0.000 2.978 30 D HA -0.138 4.502 4.640 -0.000 0.000 0.205 30 D C -0.179 176.112 176.300 -0.014 0.000 1.093 30 D CA 0.962 54.971 54.000 0.015 0.000 1.006 30 D CB -1.628 39.177 40.800 0.008 0.000 1.116 30 D HN 0.672 nan 8.370 nan 0.000 0.419 31 E N 0.649 120.822 120.200 -0.044 0.000 2.376 31 E HA 0.162 4.512 4.350 -0.000 0.000 0.266 31 E C 0.411 176.849 176.600 -0.271 0.000 1.009 31 E CA 0.160 56.452 56.400 -0.180 0.000 0.902 31 E CB 0.592 30.121 29.700 -0.284 0.000 0.972 31 E HN 0.075 nan 8.360 nan 0.000 0.439 32 E N 3.513 123.591 120.200 -0.204 0.000 2.130 32 E HA 0.162 4.512 4.350 -0.000 0.000 0.284 32 E C -1.383 175.159 176.600 -0.098 0.000 1.018 32 E CA -0.209 56.136 56.400 -0.092 0.000 0.817 32 E CB 0.230 29.917 29.700 -0.021 0.000 1.078 32 E HN 0.227 nan 8.360 nan 0.000 0.396 36 Q N 3.671 122.979 119.800 -0.820 0.000 2.217 36 Q HA 0.255 4.595 4.340 -0.000 0.000 0.226 36 Q C 1.101 176.453 176.000 -1.081 0.000 0.875 36 Q CA 0.753 56.186 55.803 -0.617 0.000 0.974 36 Q CB 0.444 28.959 28.738 -0.371 0.000 1.079 36 Q HN 0.672 nan 8.270 nan 0.000 0.463 37 A N 1.489 123.285 122.820 -1.707 0.000 2.791 37 A HA -0.228 4.092 4.320 -0.000 0.000 0.292 37 A C 0.240 177.426 177.584 -0.663 0.000 1.487 37 A CA 0.643 52.006 52.037 -1.124 0.000 0.760 37 A CB -2.318 15.902 19.000 -1.300 0.000 1.031 37 A HN 0.463 nan 8.150 nan 0.000 0.503 38 N N 0.538 118.828 118.700 -0.684 0.000 2.434 38 N HA 0.180 4.919 4.740 -0.000 0.000 0.268 38 N C -0.669 174.832 175.510 -0.015 0.000 1.256 38 N CA -1.133 51.755 53.050 -0.269 0.000 0.914 38 N CB 0.712 39.076 38.487 -0.205 0.000 1.088 38 N HN 0.355 nan 8.380 nan 0.000 0.478 39 P HA -0.040 nan 4.420 nan 0.000 0.237 39 P C 0.406 177.757 177.300 0.086 0.000 1.178 39 P CA 0.645 63.756 63.100 0.018 0.000 0.766 39 P CB 0.488 32.173 31.700 -0.024 0.000 0.876 40 E N -0.562 119.693 120.200 0.091 0.000 2.347 40 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 40 E C 1.544 178.244 176.600 0.165 0.000 1.008 40 E CA 0.753 57.217 56.400 0.107 0.000 0.852 40 E CB 0.135 29.884 29.700 0.083 0.000 0.783 40 E HN 0.335 nan 8.360 nan 0.000 0.505 41 I N -2.298 118.425 120.570 0.253 0.000 3.623 41 I HA 0.082 4.252 4.170 -0.000 0.000 0.253 41 I C -0.007 176.381 176.117 0.452 0.000 1.144 41 I CA 0.408 61.906 61.300 0.331 0.000 1.461 41 I CB 0.131 38.392 38.000 0.435 0.000 1.575 41 I HN 0.024 nan 8.210 nan 0.000 0.445 42 W N 1.483 122.962 121.300 0.298 0.000 3.097 42 W HA 0.567 5.227 4.660 -0.000 0.000 0.325 42 W C -0.027 176.666 176.519 0.290 0.000 1.056 42 W CA -1.295 56.222 57.345 0.286 0.000 1.254 42 W CB 0.696 30.313 29.460 0.262 0.000 1.202 42 W HN 0.118 nan 8.180 nan 0.000 0.400 43 G N 5.008 113.733 108.800 -0.125 0.000 3.474 43 G HA2 0.306 4.266 3.960 -0.000 0.000 0.269 43 G HA3 0.306 4.266 3.960 -0.000 0.000 0.269 43 G C 0.057 174.629 174.900 -0.546 0.000 1.339 43 G CA -0.281 44.650 45.100 -0.281 0.000 1.258 43 G HN 0.256 nan 8.290 nan 0.000 0.560 44 R N -1.741 118.124 120.500 -1.059 0.000 2.867 44 R HA 0.483 4.823 4.340 -0.000 0.000 0.268 44 R C -0.191 175.459 176.300 -1.083 0.000 1.014 44 R CA -0.827 54.661 56.100 -1.020 0.000 0.946 44 R CB 1.303 31.037 30.300 -0.944 0.000 1.208 44 R HN 0.269 nan 8.270 nan 0.000 0.477 45 H N 0.051 118.854 119.070 -0.445 0.000 2.379 45 H HA 0.341 4.897 4.556 -0.000 0.000 0.308 45 H C 0.157 175.505 175.328 0.033 0.000 1.047 45 H CA 0.984 56.931 56.048 -0.169 0.000 1.371 45 H CB 0.661 30.359 29.762 -0.107 0.000 1.449 45 H HN 0.613 nan 8.280 nan 0.000 0.564 46 A N 0.471 123.401 122.820 0.185 0.000 3.306 46 A HA 0.223 4.542 4.320 -0.000 0.000 0.236 46 A C -2.804 174.931 177.584 0.251 0.000 1.182 46 A CA -0.909 51.306 52.037 0.296 0.000 1.024 46 A CB -0.100 19.051 19.000 0.251 0.000 1.384 46 A HN 0.016 nan 8.150 nan 0.000 0.751 47 P HA 0.297 nan 4.420 nan 0.000 0.270 47 P C 0.044 177.480 177.300 0.226 0.000 1.223 47 P CA 0.202 63.378 63.100 0.127 0.000 0.785 47 P CB 1.112 32.822 31.700 0.017 0.000 0.923 48 V N 2.939 122.978 119.914 0.209 0.000 2.465 48 V HA 0.216 4.336 4.120 -0.000 0.000 0.279 48 V C 0.541 176.741 176.094 0.177 0.000 1.045 48 V CA -0.446 62.022 62.300 0.279 0.000 0.938 48 V CB 0.665 32.672 31.823 0.306 0.000 0.986 48 V HN 0.287 nan 8.190 nan 0.000 0.467 49 L N 6.120 127.409 121.223 0.110 0.000 2.280 49 L HA 0.719 5.059 4.340 -0.000 0.000 0.287 49 L C -0.755 176.061 176.870 -0.088 0.000 1.023 49 L CA -0.196 54.633 54.840 -0.018 0.000 0.819 49 L CB 0.857 42.863 42.059 -0.088 0.000 1.212 49 L HN 0.646 nan 8.230 nan 0.000 0.420 50 F N 5.962 125.659 119.950 -0.421 0.000 2.686 50 F HA 0.332 4.859 4.527 -0.000 0.000 0.315 50 F C -2.558 172.610 175.800 -1.053 0.000 1.088 50 F CA -0.802 56.747 58.000 -0.752 0.000 1.034 50 F CB 2.025 40.404 39.000 -1.034 0.000 1.280 50 F HN 0.195 nan 8.300 nan 0.000 0.463 51 P HA 0.232 nan 4.420 nan 0.000 0.254 51 P C -0.637 176.002 177.300 -1.101 0.000 1.494 51 P CA 0.444 62.261 63.100 -2.139 0.000 0.961 51 P CB -0.036 29.952 31.700 -2.853 0.000 1.493 52 I N -4.394 115.710 120.570 -0.777 0.000 2.969 52 I HA 0.615 4.785 4.170 -0.000 0.000 0.307 52 I C -1.106 174.789 176.117 -0.370 0.000 1.149 52 I CA -1.634 59.358 61.300 -0.513 0.000 1.008 52 I CB 2.616 40.353 38.000 -0.437 0.000 1.232 52 I HN -0.456 nan 8.210 nan 0.000 0.435 53 V N 3.746 123.442 119.914 -0.362 0.000 2.398 53 V HA 0.835 4.955 4.120 -0.000 0.000 0.286 53 V C 0.763 176.599 176.094 -0.430 0.000 1.026 53 V CA 0.640 62.701 62.300 -0.399 0.000 0.868 53 V CB 0.373 31.799 31.823 -0.662 0.000 0.982 53 V HN 1.312 nan 8.190 nan 0.000 0.443 54 G N 4.782 113.396 108.800 -0.311 0.000 2.725 54 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 54 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 54 G C -0.465 174.179 174.900 -0.426 0.000 1.357 54 G CA -0.080 44.728 45.100 -0.485 0.000 0.866 54 G HN 0.868 nan 8.290 nan 0.000 0.548 55 R N -0.969 119.332 120.500 -0.331 0.000 2.540 55 R HA 0.707 5.046 4.340 -0.000 0.000 0.287 55 R C 0.290 176.504 176.300 -0.144 0.000 0.980 55 R CA -0.825 55.138 56.100 -0.228 0.000 0.966 55 R CB 0.573 30.762 30.300 -0.186 0.000 1.106 55 R HN 0.513 nan 8.270 nan 0.000 0.480 56 L N 3.333 124.505 121.223 -0.086 0.000 2.357 56 L HA 0.374 4.714 4.340 -0.000 0.000 0.273 56 L C 0.183 177.053 176.870 0.001 0.000 1.080 56 L CA -0.721 54.104 54.840 -0.025 0.000 0.803 56 L CB 1.377 43.461 42.059 0.042 0.000 1.174 56 L HN 0.514 nan 8.230 nan 0.000 0.443 57 K N 3.171 123.580 120.400 0.014 0.000 2.472 57 K HA -0.041 4.278 4.320 -0.000 0.000 0.280 57 K C 0.175 176.802 176.600 0.044 0.000 1.028 57 K CA 0.167 56.468 56.287 0.024 0.000 1.045 57 K CB -0.005 32.511 32.500 0.026 0.000 0.902 57 K HN 0.579 nan 8.250 nan 0.000 0.478 58 N N 2.757 121.478 118.700 0.035 0.000 2.753 58 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 58 N C -0.927 174.626 175.510 0.072 0.000 1.097 58 N CA 1.396 54.473 53.050 0.046 0.000 0.786 58 N CB -1.000 37.519 38.487 0.053 0.000 1.137 58 N HN 0.815 nan 8.380 nan 0.000 0.566 59 D N -0.577 119.864 120.400 0.068 0.000 2.772 59 D HA -0.204 4.435 4.640 -0.000 0.000 0.233 59 D C 0.239 176.651 176.300 0.187 0.000 1.143 59 D CA 1.816 55.873 54.000 0.095 0.000 0.700 59 D CB -1.162 39.677 40.800 0.065 0.000 1.076 59 D HN 0.882 nan 8.370 nan 0.000 0.430 60 E N -0.807 119.504 120.200 0.185 0.000 2.413 60 E HA 0.622 4.971 4.350 -0.000 0.000 0.277 60 E C -0.741 175.989 176.600 0.216 0.000 0.958 60 E CA -1.108 55.398 56.400 0.176 0.000 0.779 60 E CB 1.884 31.676 29.700 0.154 0.000 1.278 60 E HN 0.114 nan 8.360 nan 0.000 0.456 61 Y N -1.679 118.670 120.300 0.081 0.000 2.615 61 Y HA 0.714 5.264 4.550 -0.000 0.000 0.341 61 Y C -0.899 175.078 175.900 0.127 0.000 1.089 61 Y CA -0.958 57.194 58.100 0.087 0.000 1.049 61 Y CB 1.478 39.988 38.460 0.083 0.000 1.296 61 Y HN 0.635 nan 8.280 nan 0.000 0.470 62 T N -0.533 114.161 114.554 0.232 0.000 2.888 62 T HA 0.636 4.985 4.350 -0.000 0.000 0.284 62 T C -1.758 173.181 174.700 0.398 0.000 1.017 62 T CA -0.640 61.560 62.100 0.167 0.000 1.022 62 T CB 1.854 70.760 68.868 0.064 0.000 1.013 62 T HN 0.910 nan 8.240 nan 0.000 0.465 63 Y N 1.065 121.501 120.300 0.228 0.000 2.358 63 Y HA 0.367 4.917 4.550 -0.000 0.000 0.324 63 Y C -0.182 175.797 175.900 0.131 0.000 1.123 63 Y CA -1.029 57.197 58.100 0.211 0.000 1.067 63 Y CB 1.254 39.888 38.460 0.290 0.000 1.230 63 Y HN 0.948 nan 8.280 nan 0.000 0.429 64 K N 4.957 125.066 120.400 -0.484 0.000 3.278 64 K HA -0.216 4.104 4.320 -0.000 0.000 0.270 64 K C 0.850 177.349 176.600 -0.168 0.000 0.955 64 K CA 1.246 57.290 56.287 -0.405 0.000 0.723 64 K CB -1.550 30.575 32.500 -0.626 0.000 1.382 64 K HN 1.489 nan 8.250 nan 0.000 0.461 65 G N -0.112 108.622 108.800 -0.109 0.000 2.157 65 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.248 65 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.248 65 G C -0.127 174.716 174.900 -0.095 0.000 0.979 65 G CA 0.662 45.711 45.100 -0.085 0.000 0.650 65 G HN 0.435 nan 8.290 nan 0.000 0.529 66 K N 0.379 120.724 120.400 -0.092 0.000 2.468 66 K HA 0.606 4.926 4.320 -0.000 0.000 0.252 66 K C -0.527 175.875 176.600 -0.330 0.000 0.932 66 K CA -0.472 55.673 56.287 -0.236 0.000 0.794 66 K CB 1.373 33.690 32.500 -0.304 0.000 1.241 66 K HN 0.013 nan 8.250 nan 0.000 0.428 67 T N 3.310 117.590 114.554 -0.457 0.000 2.806 67 T HA 0.341 4.691 4.350 -0.000 0.000 0.290 67 T C -1.110 173.070 174.700 -0.867 0.000 0.966 67 T CA -0.027 61.775 62.100 -0.497 0.000 1.060 67 T CB 0.139 68.795 68.868 -0.353 0.000 0.927 67 T HN 0.313 nan 8.240 nan 0.000 0.485 68 Y N 0.882 120.746 120.300 -0.725 0.000 2.485 68 Y HA 0.428 4.978 4.550 -0.000 0.000 0.345 68 Y C 0.383 175.880 175.900 -0.672 0.000 0.998 68 Y CA -1.061 56.603 58.100 -0.726 0.000 1.059 68 Y CB 1.481 39.406 38.460 -0.892 0.000 1.234 68 Y HN 0.691 nan 8.280 nan 0.000 0.461 69 H N 2.553 121.635 119.070 0.019 0.000 2.504 69 H HA 0.594 5.149 4.556 -0.000 0.000 0.322 69 H C -1.367 174.051 175.328 0.151 0.000 1.055 69 H CA -0.732 55.351 56.048 0.059 0.000 1.231 69 H CB 1.522 31.302 29.762 0.031 0.000 1.417 69 H HN 0.393 nan 8.280 nan 0.000 0.472 70 L N 2.772 124.169 121.223 0.290 0.000 2.476 70 L HA 0.528 4.868 4.340 -0.000 0.000 0.269 70 L C 0.041 176.990 176.870 0.132 0.000 0.965 70 L CA -0.259 54.726 54.840 0.241 0.000 0.845 70 L CB 1.708 43.953 42.059 0.311 0.000 1.259 70 L HN 0.754 nan 8.230 nan 0.000 0.403 71 G N 2.523 111.377 108.800 0.090 0.000 2.599 71 G HA2 0.215 4.174 3.960 -0.000 0.000 0.264 71 G HA3 0.215 4.174 3.960 -0.000 0.000 0.264 71 G C -0.670 174.202 174.900 -0.046 0.000 1.200 71 G CA -0.439 44.678 45.100 0.029 0.000 0.896 71 G HN 0.789 nan 8.290 nan 0.000 0.536 72 Q N -0.238 119.501 119.800 -0.102 0.000 2.283 72 Q HA -0.040 4.300 4.340 -0.000 0.000 0.301 72 Q C 0.119 175.988 176.000 -0.220 0.000 1.063 72 Q CA 0.130 55.778 55.803 -0.258 0.000 0.952 72 Q CB 0.044 28.575 28.738 -0.345 0.000 1.166 72 Q HN 0.804 nan 8.270 nan 0.000 0.381 73 H N 0.821 119.789 119.070 -0.170 0.000 3.211 73 H HA -0.236 4.320 4.556 -0.000 0.000 0.240 73 H C 0.787 175.974 175.328 -0.236 0.000 1.148 73 H CA 1.064 56.998 56.048 -0.191 0.000 1.160 73 H CB -1.916 27.788 29.762 -0.097 0.000 1.232 73 H HN 1.069 nan 8.280 nan 0.000 0.321 74 G N 0.183 108.876 108.800 -0.177 0.000 2.598 74 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 74 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 74 G C 0.605 175.409 174.900 -0.161 0.000 1.302 74 G CA 0.980 45.870 45.100 -0.350 0.000 0.903 74 G HN 0.562 nan 8.290 nan 0.000 0.575 75 F N -1.359 118.558 119.950 -0.054 0.000 2.706 75 F HA 0.718 5.245 4.527 -0.000 0.000 0.308 75 F C 2.320 178.184 175.800 0.106 0.000 1.095 75 F CA 0.839 58.859 58.000 0.033 0.000 1.244 75 F CB -0.789 38.233 39.000 0.036 0.000 1.063 75 F HN 0.845 nan 8.300 nan 0.000 0.582 76 A N 2.775 125.734 122.820 0.232 0.000 1.917 76 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 76 A C 2.474 180.286 177.584 0.380 0.000 1.182 76 A CA 2.219 54.539 52.037 0.472 0.000 0.633 76 A CB -0.881 18.432 19.000 0.521 0.000 0.819 76 A HN 0.578 nan 8.150 nan 0.000 0.448 77 R N -0.978 119.650 120.500 0.213 0.000 2.235 77 R HA 0.008 4.348 4.340 -0.000 0.000 0.213 77 R C 0.359 176.651 176.300 -0.013 0.000 1.059 77 R CA 1.422 57.584 56.100 0.103 0.000 0.997 77 R CB -0.377 29.975 30.300 0.087 0.000 0.884 77 R HN 0.415 nan 8.270 nan 0.000 0.462 78 N N 0.615 119.351 118.700 0.060 0.000 2.236 78 N HA 0.154 4.894 4.740 -0.000 0.000 0.196 78 N C -0.365 175.148 175.510 0.005 0.000 1.114 78 N CA 0.349 53.420 53.050 0.036 0.000 0.859 78 N CB 1.351 39.934 38.487 0.159 0.000 0.982 78 N HN 0.269 nan 8.380 nan 0.000 0.493 79 A N 0.424 123.257 122.820 0.021 0.000 2.303 79 A HA 0.408 4.728 4.320 -0.000 0.000 0.317 79 A C -0.477 177.153 177.584 0.077 0.000 1.149 79 A CA -0.545 51.533 52.037 0.069 0.000 0.822 79 A CB 0.964 20.023 19.000 0.099 0.000 1.131 79 A HN -0.045 nan 8.150 nan 0.000 0.493 80 D N 1.386 121.860 120.400 0.123 0.000 2.274 80 D HA 0.443 5.083 4.640 -0.000 0.000 0.239 80 D C -0.859 175.554 176.300 0.187 0.000 1.104 80 D CA 0.511 54.645 54.000 0.223 0.000 0.840 80 D CB 0.782 41.715 40.800 0.222 0.000 1.100 80 D HN 0.272 nan 8.370 nan 0.000 0.477 81 F N 1.299 121.311 119.950 0.103 0.000 2.378 81 F HA 0.175 4.702 4.527 -0.000 0.000 0.325 81 F C 1.392 177.298 175.800 0.177 0.000 1.097 81 F CA -0.824 57.259 58.000 0.139 0.000 1.079 81 F CB 0.848 39.944 39.000 0.159 0.000 1.240 81 F HN 0.232 nan 8.300 nan 0.000 0.519 82 E N -0.113 120.269 120.200 0.304 0.000 2.222 82 E HA 0.561 4.911 4.350 -0.000 0.000 0.272 82 E C -1.484 175.193 176.600 0.129 0.000 0.982 82 E CA -0.953 55.564 56.400 0.195 0.000 0.842 82 E CB 1.723 31.480 29.700 0.095 0.000 1.144 82 E HN 0.261 nan 8.360 nan 0.000 0.397 83 V N 2.667 122.556 119.914 -0.042 0.000 2.389 83 V HA -0.008 4.112 4.120 -0.000 0.000 0.264 83 V C 1.140 177.113 176.094 -0.202 0.000 1.049 83 V CA 0.135 62.239 62.300 -0.326 0.000 0.932 83 V CB 0.479 31.948 31.823 -0.591 0.000 1.011 83 V HN 0.926 nan 8.190 nan 0.000 0.475 84 E N 4.354 124.435 120.200 -0.199 0.000 2.190 84 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 84 E C 0.654 177.181 176.600 -0.121 0.000 0.978 84 E CA 0.425 56.753 56.400 -0.119 0.000 0.839 84 E CB 0.399 30.046 29.700 -0.090 0.000 0.787 84 E HN 0.759 nan 8.360 nan 0.000 0.473 85 N N -0.709 117.887 118.700 -0.173 0.000 2.446 85 N HA 0.137 4.877 4.740 -0.000 0.000 0.272 85 N C -2.075 173.367 175.510 -0.113 0.000 1.127 85 N CA -0.582 52.400 53.050 -0.114 0.000 0.896 85 N CB 1.496 39.927 38.487 -0.092 0.000 1.658 85 N HN 0.124 nan 8.380 nan 0.000 0.483 86 H N 0.967 119.933 119.070 -0.174 0.000 3.149 86 H HA 0.404 4.959 4.556 -0.000 0.000 0.334 86 H C -1.220 174.054 175.328 -0.091 0.000 1.000 86 H CA -0.564 55.385 56.048 -0.165 0.000 1.415 86 H CB 0.944 30.593 29.762 -0.189 0.000 1.819 86 H HN 0.731 nan 8.280 nan 0.000 0.486 87 T N 0.620 115.188 114.554 0.023 0.000 2.841 87 T HA 0.210 4.560 4.350 -0.000 0.000 0.276 87 T C 1.192 175.842 174.700 -0.083 0.000 1.003 87 T CA -1.014 61.034 62.100 -0.087 0.000 0.995 87 T CB 2.155 70.999 68.868 -0.039 0.000 1.260 87 T HN 0.579 nan 8.240 nan 0.000 0.581 88 K N 0.058 120.409 120.400 -0.082 0.000 2.103 88 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 88 K C 1.169 177.783 176.600 0.022 0.000 1.048 88 K CA 1.779 58.038 56.287 -0.046 0.000 0.930 88 K CB -0.062 32.414 32.500 -0.040 0.000 0.716 88 K HN 0.664 nan 8.250 nan 0.000 0.444 89 E N -0.658 119.557 120.200 0.026 0.000 2.538 89 E HA 0.137 4.486 4.350 -0.000 0.000 0.207 89 E C -0.875 175.754 176.600 0.049 0.000 1.002 89 E CA -0.312 56.110 56.400 0.037 0.000 0.952 89 E CB 1.517 31.228 29.700 0.019 0.000 1.031 89 E HN -0.029 nan 8.360 nan 0.000 0.476 90 S N 0.285 116.025 115.700 0.066 0.000 2.533 90 S HA 0.666 5.136 4.470 -0.000 0.000 0.271 90 S C -1.761 172.871 174.600 0.052 0.000 1.143 90 S CA -0.687 57.540 58.200 0.045 0.000 0.891 90 S CB 0.864 64.066 63.200 0.004 0.000 1.105 90 S HN 0.198 nan 8.310 nan 0.000 0.468 91 I N 2.766 123.315 120.570 -0.034 0.000 2.752 91 I HA 0.589 4.759 4.170 -0.000 0.000 0.295 91 I C -1.341 174.596 176.117 -0.299 0.000 1.219 91 I CA -0.111 61.048 61.300 -0.236 0.000 1.030 91 I CB 2.365 40.079 38.000 -0.477 0.000 1.259 91 I HN 0.613 nan 8.210 nan 0.000 0.423 92 T N 6.790 121.085 114.554 -0.432 0.000 2.809 92 T HA 0.534 4.883 4.350 -0.000 0.000 0.284 92 T C -0.855 173.544 174.700 -0.502 0.000 0.992 92 T CA -0.169 61.720 62.100 -0.352 0.000 0.957 92 T CB 0.611 69.357 68.868 -0.204 0.000 0.942 92 T HN 0.212 nan 8.240 nan 0.000 0.439 93 F N 2.628 122.490 119.950 -0.146 0.000 2.399 93 F HA 0.693 5.220 4.527 -0.000 0.000 0.334 93 F C -0.031 175.817 175.800 0.079 0.000 1.097 93 F CA -1.134 56.828 58.000 -0.064 0.000 1.076 93 F CB 1.203 40.069 39.000 -0.223 0.000 1.162 93 F HN 0.287 nan 8.300 nan 0.000 0.495 94 L N 4.599 126.048 121.223 0.376 0.000 2.385 94 L HA 0.710 5.050 4.340 -0.000 0.000 0.273 94 L C -1.893 175.060 176.870 0.140 0.000 0.990 94 L CA -0.777 54.197 54.840 0.223 0.000 0.821 94 L CB 1.648 43.751 42.059 0.073 0.000 1.279 94 L HN 0.561 nan 8.230 nan 0.000 0.412 95 L N 4.645 125.834 121.223 -0.056 0.000 2.349 95 L HA 0.616 4.956 4.340 -0.000 0.000 0.278 95 L C -0.889 175.983 176.870 0.003 0.000 0.996 95 L CA -0.136 54.542 54.840 -0.270 0.000 0.825 95 L CB 1.453 43.093 42.059 -0.699 0.000 1.243 95 L HN 0.660 nan 8.230 nan 0.000 0.412 96 K N 2.851 123.169 120.400 -0.137 0.000 2.185 96 K HA 0.423 4.743 4.320 -0.000 0.000 0.240 96 K C -0.854 175.408 176.600 -0.563 0.000 0.983 96 K CA -0.847 55.235 56.287 -0.341 0.000 0.873 96 K CB 1.051 33.415 32.500 -0.226 0.000 1.118 96 K HN 0.726 nan 8.250 nan 0.000 0.441 97 D N 1.297 121.085 120.400 -1.021 0.000 2.423 97 D HA -0.031 4.609 4.640 -0.000 0.000 0.238 97 D C -0.493 175.624 176.300 -0.306 0.000 1.142 97 D CA 0.062 53.650 54.000 -0.685 0.000 0.884 97 D CB 0.447 40.909 40.800 -0.562 0.000 1.199 97 D HN 0.603 nan 8.370 nan 0.000 0.438 98 N N -0.945 117.637 118.700 -0.198 0.000 3.157 98 N HA 0.087 4.827 4.740 -0.000 0.000 0.291 98 N C 0.456 175.910 175.510 -0.093 0.000 1.515 98 N CA -0.910 52.061 53.050 -0.131 0.000 0.807 98 N CB 1.009 39.426 38.487 -0.116 0.000 1.672 98 N HN 0.469 nan 8.380 nan 0.000 0.592 99 E N -0.718 119.443 120.200 -0.065 0.000 2.085 99 E HA -0.230 4.119 4.350 -0.000 0.000 0.194 99 E C 0.674 177.252 176.600 -0.036 0.000 0.994 99 E CA 1.405 57.781 56.400 -0.040 0.000 0.801 99 E CB 0.082 29.765 29.700 -0.028 0.000 0.743 99 E HN 0.512 nan 8.360 nan 0.000 0.453 100 E N -0.322 119.845 120.200 -0.054 0.000 2.047 100 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 100 E C 2.344 178.890 176.600 -0.091 0.000 0.987 100 E CA 1.771 58.139 56.400 -0.054 0.000 0.799 100 E CB -0.693 28.974 29.700 -0.056 0.000 0.752 100 E HN 0.484 nan 8.360 nan 0.000 0.449 101 T N -0.772 113.665 114.554 -0.194 0.000 2.821 101 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 101 T C 1.933 176.631 174.700 -0.004 0.000 1.046 101 T CA 0.860 62.769 62.100 -0.319 0.000 1.139 101 T CB -0.166 68.377 68.868 -0.541 0.000 0.871 101 T HN 0.044 nan 8.240 nan 0.000 0.454 102 R N 1.026 121.535 120.500 0.015 0.000 2.189 102 R HA 0.099 4.439 4.340 -0.000 0.000 0.223 102 R C 2.587 178.945 176.300 0.096 0.000 1.092 102 R CA 0.972 57.105 56.100 0.056 0.000 0.989 102 R CB -0.146 30.160 30.300 0.009 0.000 0.876 102 R HN 0.474 nan 8.270 nan 0.000 0.457 103 K N 0.230 120.687 120.400 0.095 0.000 2.211 103 K HA -0.077 4.242 4.320 -0.000 0.000 0.203 103 K C 1.807 178.562 176.600 0.259 0.000 1.050 103 K CA 1.417 57.788 56.287 0.142 0.000 0.945 103 K CB 0.251 32.803 32.500 0.087 0.000 0.732 103 K HN 0.167 nan 8.250 nan 0.000 0.451 104 V N -3.664 116.407 119.914 0.262 0.000 3.605 104 V HA 0.209 4.329 4.120 -0.000 0.000 0.284 104 V C -0.482 175.851 176.094 0.399 0.000 1.386 104 V CA -0.334 62.179 62.300 0.355 0.000 1.053 104 V CB -0.176 31.839 31.823 0.321 0.000 0.857 104 V HN 0.157 nan 8.190 nan 0.000 0.436 105 Y N 2.467 122.821 120.300 0.090 0.000 2.278 105 Y HA 0.579 5.129 4.550 -0.000 0.000 0.328 105 Y C -3.054 172.807 175.900 -0.065 0.000 1.166 105 Y CA -2.190 55.939 58.100 0.048 0.000 1.211 105 Y CB 2.459 41.104 38.460 0.309 0.000 1.167 105 Y HN 0.034 nan 8.280 nan 0.000 0.434 106 P HA 0.241 nan 4.420 nan 0.000 0.214 106 P C -1.157 175.555 177.300 -0.980 0.000 1.807 106 P CA 0.460 63.160 63.100 -0.666 0.000 0.921 106 P CB -0.656 30.667 31.700 -0.628 0.000 1.835 107 F N -0.093 119.631 119.950 -0.376 0.000 2.588 107 F HA 0.469 4.996 4.527 -0.000 0.000 0.314 107 F C 0.756 176.609 175.800 0.088 0.000 1.069 107 F CA -1.008 56.865 58.000 -0.211 0.000 0.931 107 F CB 2.303 41.046 39.000 -0.429 0.000 1.260 107 F HN -0.338 nan 8.300 nan 0.000 0.465 108 K N 2.498 123.055 120.400 0.263 0.000 2.159 108 K HA 0.710 5.029 4.320 -0.000 0.000 0.266 108 K C -1.344 175.396 176.600 0.235 0.000 0.975 108 K CA -0.569 55.789 56.287 0.118 0.000 0.865 108 K CB 1.568 34.086 32.500 0.030 0.000 1.087 108 K HN 0.531 nan 8.250 nan 0.000 0.446 109 F N -1.357 118.675 119.950 0.137 0.000 2.713 109 F HA 0.460 4.987 4.527 -0.000 0.000 0.311 109 F C -1.287 174.572 175.800 0.098 0.000 1.141 109 F CA -1.197 56.879 58.000 0.126 0.000 0.939 109 F CB 1.356 40.475 39.000 0.197 0.000 1.325 109 F HN 0.305 nan 8.300 nan 0.000 0.453 110 E N 1.544 121.934 120.200 0.317 0.000 2.185 110 E HA 0.413 4.762 4.350 -0.000 0.000 0.261 110 E C -2.083 174.729 176.600 0.354 0.000 0.879 110 E CA -0.720 55.825 56.400 0.242 0.000 0.756 110 E CB 2.534 32.298 29.700 0.106 0.000 1.152 110 E HN 0.517 nan 8.360 nan 0.000 0.416 111 F N 3.579 123.631 119.950 0.171 0.000 2.427 111 F HA 0.457 4.983 4.527 -0.000 0.000 0.348 111 F C -0.761 175.062 175.800 0.039 0.000 1.125 111 F CA -0.998 56.944 58.000 -0.097 0.000 0.989 111 F CB 0.765 39.437 39.000 -0.547 0.000 1.165 111 F HN 0.274 nan 8.300 nan 0.000 0.442 112 R N 4.667 125.020 120.500 -0.245 0.000 2.445 112 R HA 0.705 5.045 4.340 -0.000 0.000 0.308 112 R C -1.534 174.502 176.300 -0.440 0.000 0.961 112 R CA -0.981 54.963 56.100 -0.260 0.000 0.862 112 R CB 2.276 32.516 30.300 -0.100 0.000 1.144 112 R HN 0.460 nan 8.270 nan 0.000 0.447 113 V N 3.237 122.915 119.914 -0.393 0.000 2.350 113 V HA 0.252 4.371 4.120 -0.000 0.000 0.285 113 V C -0.526 175.364 176.094 -0.339 0.000 1.014 113 V CA -0.934 61.127 62.300 -0.398 0.000 0.831 113 V CB 1.351 32.907 31.823 -0.445 0.000 1.000 113 V HN 0.694 nan 8.190 nan 0.000 0.433 114 N N 3.667 122.101 118.700 -0.444 0.000 2.400 114 N HA 0.526 5.266 4.740 -0.000 0.000 0.288 114 N C -1.488 173.710 175.510 -0.519 0.000 1.024 114 N CA -0.367 52.471 53.050 -0.354 0.000 0.894 114 N CB 1.144 39.481 38.487 -0.250 0.000 1.173 114 N HN 0.509 nan 8.380 nan 0.000 0.487 115 Y N 1.934 122.166 120.300 -0.113 0.000 2.364 115 Y HA 0.423 4.973 4.550 -0.000 0.000 0.340 115 Y C 0.108 175.962 175.900 -0.076 0.000 0.975 115 Y CA -0.875 57.168 58.100 -0.096 0.000 1.089 115 Y CB 1.460 39.902 38.460 -0.029 0.000 1.192 115 Y HN 0.584 nan 8.280 nan 0.000 0.454 116 N N 3.229 121.973 118.700 0.073 0.000 2.396 116 N HA 0.570 5.309 4.740 -0.000 0.000 0.275 116 N C -1.950 173.594 175.510 0.057 0.000 1.218 116 N CA -0.633 52.446 53.050 0.049 0.000 0.812 116 N CB 2.171 40.660 38.487 0.003 0.000 1.592 116 N HN 0.573 nan 8.380 nan 0.000 0.480 120 N N 1.388 120.111 118.700 0.038 0.000 2.313 120 N HA 0.127 4.867 4.740 -0.000 0.000 0.207 120 N C -0.092 175.466 175.510 0.080 0.000 1.141 120 N CA 0.065 53.149 53.050 0.056 0.000 0.830 120 N CB 0.545 39.047 38.487 0.023 0.000 1.008 120 N HN 0.460 nan 8.380 nan 0.000 0.481 121 L N 0.472 121.731 121.223 0.059 0.000 2.307 121 L HA 0.502 4.842 4.340 -0.000 0.000 0.284 121 L C -1.293 175.639 176.870 0.103 0.000 1.023 121 L CA -1.073 53.795 54.840 0.047 0.000 0.810 121 L CB 1.335 43.406 42.059 0.020 0.000 1.231 121 L HN 0.019 nan 8.230 nan 0.000 0.423 122 L N 4.649 125.960 121.223 0.147 0.000 2.325 122 L HA 0.469 4.809 4.340 -0.000 0.000 0.281 122 L C -0.645 176.280 176.870 0.090 0.000 1.004 122 L CA -0.012 54.931 54.840 0.171 0.000 0.823 122 L CB 1.699 43.951 42.059 0.323 0.000 1.236 122 L HN 0.595 nan 8.230 nan 0.000 0.415 123 E N 3.578 123.793 120.200 0.025 0.000 2.301 123 E HA 0.264 4.614 4.350 -0.000 0.000 0.275 123 E C -0.930 175.524 176.600 -0.244 0.000 1.030 123 E CA -0.336 55.994 56.400 -0.117 0.000 0.852 123 E CB 1.428 31.057 29.700 -0.119 0.000 1.060 123 E HN 0.533 nan 8.360 nan 0.000 0.401 124 E N 3.356 123.189 120.200 -0.611 0.000 2.186 124 E HA 0.165 4.514 4.350 -0.000 0.000 0.255 124 E C -1.217 174.698 176.600 -1.142 0.000 0.881 124 E CA -0.658 55.155 56.400 -0.979 0.000 0.752 124 E CB 0.527 29.544 29.700 -1.138 0.000 1.176 124 E HN 0.335 nan 8.360 nan 0.000 0.421 125 N N 3.908 122.048 118.700 -0.933 0.000 2.372 125 N HA 0.363 5.102 4.740 -0.000 0.000 0.291 125 N C -1.332 173.785 175.510 -0.655 0.000 1.024 125 N CA -0.336 52.274 53.050 -0.734 0.000 0.873 125 N CB 0.966 39.198 38.487 -0.425 0.000 1.206 125 N HN 0.281 nan 8.380 nan 0.000 0.486 126 F N 0.183 119.995 119.950 -0.231 0.000 2.469 126 F HA 0.453 4.980 4.527 -0.000 0.000 0.332 126 F C 0.857 176.622 175.800 -0.058 0.000 1.103 126 F CA -0.943 56.998 58.000 -0.097 0.000 0.979 126 F CB 1.732 40.784 39.000 0.087 0.000 1.137 126 F HN 0.198 nan 8.300 nan 0.000 0.463 127 S N 2.320 118.132 115.700 0.187 0.000 2.557 127 S HA 0.832 5.302 4.470 -0.000 0.000 0.291 127 S C -1.680 173.043 174.600 0.206 0.000 1.116 127 S CA -0.488 57.795 58.200 0.139 0.000 0.992 127 S CB 1.213 64.430 63.200 0.028 0.000 1.028 127 S HN 0.380 nan 8.310 nan 0.000 0.484 128 V N 5.114 125.136 119.914 0.181 0.000 2.443 128 V HA 0.510 4.629 4.120 -0.000 0.000 0.293 128 V C -0.652 175.483 176.094 0.068 0.000 1.021 128 V CA -0.660 61.658 62.300 0.030 0.000 0.848 128 V CB 1.675 33.245 31.823 -0.422 0.000 0.998 128 V HN 0.767 nan 8.190 nan 0.000 0.424 129 V N 4.035 124.007 119.914 0.097 0.000 2.398 129 V HA 0.404 4.524 4.120 -0.000 0.000 0.286 129 V C 0.173 176.344 176.094 0.128 0.000 1.026 129 V CA -0.733 61.630 62.300 0.106 0.000 0.868 129 V CB 1.865 33.744 31.823 0.094 0.000 0.982 129 V HN 0.869 nan 8.190 nan 0.000 0.443 130 N N 4.823 123.592 118.700 0.116 0.000 2.420 130 N HA 0.166 4.906 4.740 -0.000 0.000 0.262 130 N C 0.563 176.150 175.510 0.128 0.000 1.144 130 N CA -0.027 53.103 53.050 0.132 0.000 0.952 130 N CB 0.856 39.412 38.487 0.114 0.000 1.081 130 N HN 0.442 nan 8.380 nan 0.000 0.480 131 K N 1.091 121.577 120.400 0.144 0.000 2.372 131 K HA 0.194 4.514 4.320 -0.000 0.000 0.200 131 K C -0.099 176.558 176.600 0.096 0.000 1.022 131 K CA -0.044 56.301 56.287 0.097 0.000 1.125 131 K CB 0.137 32.673 32.500 0.060 0.000 0.855 131 K HN 0.430 nan 8.250 nan 0.000 0.524 132 S N 1.822 117.605 115.700 0.137 0.000 2.669 132 S HA 0.060 4.530 4.470 -0.000 0.000 0.270 132 S C 0.770 175.438 174.600 0.113 0.000 1.225 132 S CA -0.622 57.660 58.200 0.136 0.000 0.991 132 S CB 1.053 64.394 63.200 0.235 0.000 0.987 132 S HN 0.271 nan 8.310 nan 0.000 0.552 133 D N -0.461 119.995 120.400 0.093 0.000 2.340 133 D HA 0.024 4.663 4.640 -0.000 0.000 0.220 133 D C 0.023 176.386 176.300 0.105 0.000 1.039 133 D CA 0.330 54.380 54.000 0.082 0.000 0.866 133 D CB 0.093 40.925 40.800 0.054 0.000 0.913 133 D HN 0.347 nan 8.370 nan 0.000 0.523 134 E N 0.379 120.671 120.200 0.152 0.000 2.235 134 E HA 0.287 4.637 4.350 -0.000 0.000 0.265 134 E C 0.221 176.958 176.600 0.228 0.000 0.940 134 E CA -0.564 55.958 56.400 0.203 0.000 0.819 134 E CB 1.451 31.322 29.700 0.285 0.000 1.206 134 E HN -0.067 nan 8.360 nan 0.000 0.409 138 F N 3.530 123.102 119.950 -0.629 0.000 2.654 138 F HA 0.982 5.508 4.527 -0.000 0.000 0.308 138 F C -0.336 175.129 175.800 -0.558 0.000 1.108 138 F CA -0.813 56.800 58.000 -0.645 0.000 0.957 138 F CB 1.531 40.127 39.000 -0.674 0.000 1.309 138 F HN 0.388 nan 8.300 nan 0.000 0.446 139 G N 0.848 109.363 108.800 -0.475 0.000 2.453 139 G HA2 0.685 4.645 3.960 -0.000 0.000 0.323 139 G HA3 0.685 4.645 3.960 -0.000 0.000 0.323 139 G C -2.161 172.638 174.900 -0.167 0.000 1.198 139 G CA -1.268 43.611 45.100 -0.368 0.000 0.959 139 G HN 1.177 nan 8.290 nan 0.000 0.482 140 V N -0.120 119.779 119.914 -0.025 0.000 3.012 140 V HA 0.989 5.109 4.120 -0.000 0.000 0.307 140 V C -0.087 176.108 176.094 0.169 0.000 1.166 140 V CA 0.441 62.717 62.300 -0.040 0.000 0.974 140 V CB 2.128 33.875 31.823 -0.126 0.000 1.040 140 V HN 1.653 nan 8.190 nan 0.000 0.428 141 G N 2.428 111.280 108.800 0.087 0.000 2.601 141 G HA2 0.663 4.623 3.960 -0.000 0.000 0.291 141 G HA3 0.663 4.623 3.960 -0.000 0.000 0.291 141 G C -0.600 174.650 174.900 0.584 0.000 1.456 141 G CA -0.063 45.351 45.100 0.524 0.000 0.804 141 G HN 1.277 nan 8.290 nan 0.000 0.499 142 G N -1.596 107.670 108.800 0.777 0.000 2.491 142 G HA2 0.539 4.499 3.960 -0.000 0.000 0.327 142 G HA3 0.539 4.499 3.960 -0.000 0.000 0.327 142 G C -0.543 174.616 174.900 0.431 0.000 1.189 142 G CA -0.351 45.174 45.100 0.708 0.000 0.956 142 G HN 0.767 nan 8.290 nan 0.000 0.491 143 H N 0.305 119.562 119.070 0.311 0.000 3.237 143 H HA 0.265 4.821 4.556 -0.000 0.000 0.224 143 H C -2.559 172.918 175.328 0.247 0.000 1.370 143 H CA -0.860 55.320 56.048 0.220 0.000 1.112 143 H CB 1.240 31.110 29.762 0.180 0.000 2.482 143 H HN 0.340 nan 8.280 nan 0.000 0.561 144 P HA 0.201 nan 4.420 nan 0.000 0.271 144 P C 0.531 177.740 177.300 -0.150 0.000 1.216 144 P CA 0.172 63.324 63.100 0.087 0.000 0.776 144 P CB 1.426 33.097 31.700 -0.049 0.000 0.881 145 G N 2.450 111.285 108.800 0.058 0.000 2.368 145 G HA2 0.563 4.523 3.960 -0.000 0.000 0.320 145 G HA3 0.563 4.523 3.960 -0.000 0.000 0.320 145 G C -1.302 173.659 174.900 0.102 0.000 1.158 145 G CA -0.371 44.865 45.100 0.228 0.000 0.912 145 G HN 0.238 nan 8.290 nan 0.000 0.456 146 F N 0.694 120.961 119.950 0.529 0.000 2.458 146 F HA 0.336 4.862 4.527 -0.000 0.000 0.336 146 F C 0.762 176.841 175.800 0.465 0.000 1.114 146 F CA -1.057 57.250 58.000 0.512 0.000 0.987 146 F CB 1.561 40.850 39.000 0.482 0.000 1.130 146 F HN 0.395 nan 8.300 nan 0.000 0.458 147 N N 2.761 121.829 118.700 0.614 0.000 2.407 147 N HA 0.223 4.963 4.740 -0.000 0.000 0.250 147 N C -1.094 174.479 175.510 0.106 0.000 1.236 147 N CA -0.211 53.062 53.050 0.371 0.000 0.879 147 N CB 0.592 39.231 38.487 0.252 0.000 1.088 147 N HN 0.424 nan 8.380 nan 0.000 0.450 148 L N 3.754 124.878 121.223 -0.167 0.000 2.257 148 L HA 0.366 4.705 4.340 -0.000 0.000 0.290 148 L C -2.016 174.521 176.870 -0.555 0.000 1.044 148 L CA -2.027 52.345 54.840 -0.779 0.000 0.810 148 L CB 0.885 42.306 42.059 -1.064 0.000 1.193 148 L HN 0.328 nan 8.230 nan 0.000 0.425 149 P HA 0.051 nan 4.420 nan 0.000 0.268 149 P C 0.220 177.540 177.300 0.034 0.000 1.282 149 P CA -0.036 62.962 63.100 -0.169 0.000 0.880 149 P CB 0.316 31.925 31.700 -0.151 0.000 0.971 150 T N -1.940 112.619 114.554 0.007 0.000 3.393 150 T HA 0.203 4.553 4.350 -0.000 0.000 0.298 150 T C 0.295 174.989 174.700 -0.011 0.000 1.004 150 T CA -0.314 61.823 62.100 0.061 0.000 0.956 150 T CB -0.244 68.650 68.868 0.044 0.000 1.182 150 T HN 0.066 nan 8.240 nan 0.000 0.497 151 D N 1.338 121.676 120.400 -0.103 0.000 2.398 151 D HA 0.081 4.721 4.640 -0.000 0.000 0.210 151 D C 0.180 176.114 176.300 -0.610 0.000 1.094 151 D CA 0.098 53.894 54.000 -0.340 0.000 0.839 151 D CB 0.335 40.868 40.800 -0.444 0.000 0.963 151 D HN 0.558 nan 8.370 nan 0.000 0.506 152 H N -0.788 118.308 119.070 0.044 0.000 2.825 152 H HA 0.368 4.924 4.556 -0.000 0.000 0.226 152 H C 1.137 176.491 175.328 0.044 0.000 1.414 152 H CA 0.235 56.306 56.048 0.039 0.000 1.198 152 H CB 0.965 30.749 29.762 0.036 0.000 2.013 152 H HN 0.149 nan 8.280 nan 0.000 0.530 153 G N 0.975 109.834 108.800 0.097 0.000 2.278 153 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.210 153 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.210 153 G C 0.145 175.090 174.900 0.075 0.000 1.000 153 G CA -0.356 44.792 45.100 0.080 0.000 0.635 153 G HN 0.323 nan 8.290 nan 0.000 0.495 154 E N 0.898 121.159 120.200 0.101 0.000 2.280 154 E HA 0.619 4.969 4.350 -0.000 0.000 0.264 154 E C 0.330 177.028 176.600 0.162 0.000 1.064 154 E CA -0.088 56.385 56.400 0.121 0.000 0.900 154 E CB 0.981 30.770 29.700 0.148 0.000 1.123 154 E HN 0.743 nan 8.360 nan 0.000 0.418 155 N N -1.324 117.491 118.700 0.192 0.000 2.629 155 N HA 0.229 4.968 4.740 -0.000 0.000 0.279 155 N C 0.255 175.953 175.510 0.314 0.000 1.344 155 N CA -0.908 52.257 53.050 0.192 0.000 0.789 155 N CB 0.970 39.526 38.487 0.114 0.000 1.508 155 N HN 0.314 nan 8.380 nan 0.000 0.516 156 K N -0.239 120.297 120.400 0.227 0.000 2.127 156 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 156 K C 0.527 177.328 176.600 0.335 0.000 1.047 156 K CA 1.777 58.214 56.287 0.249 0.000 0.927 156 K CB -0.123 32.444 32.500 0.112 0.000 0.716 156 K HN 0.671 nan 8.250 nan 0.000 0.450 157 E N 0.111 120.439 120.200 0.212 0.000 2.516 157 E HA -0.105 4.244 4.350 -0.000 0.000 0.199 157 E C 0.728 177.412 176.600 0.141 0.000 1.069 157 E CA 0.344 56.840 56.400 0.159 0.000 0.876 157 E CB 0.153 29.908 29.700 0.091 0.000 0.843 157 E HN 0.369 nan 8.360 nan 0.000 0.530 158 D N -0.057 120.421 120.400 0.131 0.000 2.355 158 D HA 0.010 4.650 4.640 -0.000 0.000 0.218 158 D C -0.054 176.097 176.300 -0.247 0.000 1.004 158 D CA 0.582 54.528 54.000 -0.089 0.000 0.880 158 D CB 0.136 40.790 40.800 -0.243 0.000 0.911 158 D HN 0.048 nan 8.370 nan 0.000 0.528 159 F N 0.181 120.208 119.950 0.129 0.000 2.470 159 F HA 0.410 4.937 4.527 -0.000 0.000 0.329 159 F C 0.117 176.041 175.800 0.208 0.000 1.072 159 F CA -1.208 56.862 58.000 0.117 0.000 0.989 159 F CB 1.134 40.201 39.000 0.111 0.000 1.193 159 F HN -0.179 nan 8.300 nan 0.000 0.481 160 Y N 0.017 120.506 120.300 0.315 0.000 2.638 160 Y HA 0.725 5.274 4.550 -0.000 0.000 0.335 160 Y C -1.650 174.418 175.900 0.281 0.000 1.155 160 Y CA -2.568 55.648 58.100 0.193 0.000 1.046 160 Y CB 1.135 39.608 38.460 0.022 0.000 1.303 160 Y HN 0.499 nan 8.280 nan 0.000 0.460 161 F N -0.077 120.072 119.950 0.331 0.000 2.561 161 F HA 0.890 5.417 4.527 -0.000 0.000 0.321 161 F C -1.137 174.828 175.800 0.276 0.000 1.065 161 F CA -0.655 57.485 58.000 0.233 0.000 0.934 161 F CB 2.054 41.158 39.000 0.174 0.000 1.215 161 F HN 0.611 nan 8.300 nan 0.000 0.471 165 P HA 0.114 nan 4.420 nan 0.000 0.272 165 P C -0.300 176.909 177.300 -0.151 0.000 1.230 165 P CA -0.390 62.670 63.100 -0.067 0.000 0.788 165 P CB 0.655 32.332 31.700 -0.038 0.000 0.949 166 S N 0.360 115.884 115.700 -0.293 0.000 3.072 166 S HA 0.320 4.790 4.470 -0.000 0.000 0.306 166 S C 0.307 174.822 174.600 -0.142 0.000 1.207 166 S CA -0.415 57.638 58.200 -0.245 0.000 1.008 166 S CB -1.126 61.888 63.200 -0.310 0.000 1.390 166 S HN 0.342 nan 8.310 nan 0.000 0.523 167 V N 0.430 120.283 119.914 -0.101 0.000 3.007 167 V HA 0.769 4.889 4.120 -0.000 0.000 0.311 167 V C 0.186 176.239 176.094 -0.069 0.000 1.120 167 V CA -1.288 60.969 62.300 -0.072 0.000 0.980 167 V CB 1.358 33.152 31.823 -0.048 0.000 1.033 167 V HN 0.541 nan 8.190 nan 0.000 0.429 168 T N 1.529 116.051 114.554 -0.054 0.000 2.918 168 T HA 0.654 5.004 4.350 -0.000 0.000 0.302 168 T C -0.113 174.573 174.700 -0.024 0.000 1.045 168 T CA -0.381 61.692 62.100 -0.045 0.000 1.114 168 T CB 0.585 69.434 68.868 -0.032 0.000 0.965 168 T HN 0.915 nan 8.240 nan 0.000 0.540 169 R N 1.162 121.658 120.500 -0.007 0.000 2.771 169 R HA 0.570 4.910 4.340 -0.000 0.000 0.274 169 R C -1.063 175.306 176.300 0.116 0.000 0.987 169 R CA -1.079 55.049 56.100 0.046 0.000 0.908 169 R CB 2.319 32.642 30.300 0.038 0.000 1.213 169 R HN 0.516 nan 8.270 nan 0.000 0.468 170 V N 2.781 122.763 119.914 0.112 0.000 2.508 170 V HA 0.155 4.275 4.120 -0.000 0.000 0.281 170 V C 0.557 176.732 176.094 0.135 0.000 1.041 170 V CA 0.060 62.409 62.300 0.080 0.000 1.016 170 V CB 0.711 32.546 31.823 0.020 0.000 0.984 170 V HN 0.546 nan 8.190 nan 0.000 0.478 171 R N 5.278 125.826 120.500 0.079 0.000 2.368 171 R HA 0.544 4.883 4.340 -0.000 0.000 0.302 171 R C -0.890 175.332 176.300 -0.129 0.000 1.002 171 R CA -0.617 55.463 56.100 -0.033 0.000 0.929 171 R CB 0.805 31.084 30.300 -0.035 0.000 1.073 171 R HN 0.693 nan 8.270 nan 0.000 0.464 172 I N 7.244 127.719 120.570 -0.157 0.000 2.330 172 I HA 0.302 4.472 4.170 -0.000 0.000 0.286 172 I C -2.019 174.025 176.117 -0.121 0.000 1.025 172 I CA -2.434 58.761 61.300 -0.174 0.000 1.197 172 I CB 1.549 39.473 38.000 -0.126 0.000 1.358 172 I HN 0.412 nan 8.210 nan 0.000 0.467 173 P HA 0.268 nan 4.420 nan 0.000 0.274 173 P C -0.699 176.585 177.300 -0.026 0.000 1.231 173 P CA -0.254 62.806 63.100 -0.067 0.000 0.790 173 P CB 1.024 32.687 31.700 -0.062 0.000 0.951 174 L N 1.878 123.099 121.223 -0.005 0.000 2.322 174 L HA 0.543 4.883 4.340 -0.000 0.000 0.279 174 L C 0.685 177.563 176.870 0.013 0.000 1.036 174 L CA -0.453 54.395 54.840 0.013 0.000 0.807 174 L CB 1.184 43.259 42.059 0.026 0.000 1.226 174 L HN 0.335 nan 8.230 nan 0.000 0.433 175 K N 2.151 122.562 120.400 0.017 0.000 2.565 175 K HA 0.212 4.532 4.320 -0.000 0.000 0.249 175 K C -1.133 175.478 176.600 0.018 0.000 0.958 175 K CA -0.527 55.771 56.287 0.018 0.000 0.806 175 K CB 1.134 33.644 32.500 0.016 0.000 1.194 175 K HN 0.568 nan 8.250 nan 0.000 0.434 176 D N 3.538 123.951 120.400 0.021 0.000 2.701 176 D HA -0.270 4.370 4.640 -0.000 0.000 0.235 176 D C 0.300 176.604 176.300 0.006 0.000 1.155 176 D CA 1.433 55.444 54.000 0.018 0.000 0.649 176 D CB -1.091 39.719 40.800 0.017 0.000 1.050 176 D HN 0.973 nan 8.370 nan 0.000 0.425 177 A N -2.054 120.766 122.820 0.001 0.000 3.172 177 A HA -0.297 4.023 4.320 -0.000 0.000 0.263 177 A C 0.872 178.435 177.584 -0.036 0.000 1.215 177 A CA 1.705 53.726 52.037 -0.027 0.000 1.065 177 A CB -1.430 17.543 19.000 -0.045 0.000 1.148 177 A HN 0.493 nan 8.150 nan 0.000 0.904 178 S N -0.879 114.814 115.700 -0.011 0.000 2.621 178 S HA 0.711 5.181 4.470 -0.000 0.000 0.302 178 S C 0.215 174.829 174.600 0.023 0.000 1.093 178 S CA -0.711 57.488 58.200 -0.002 0.000 1.017 178 S CB 1.189 64.394 63.200 0.009 0.000 1.077 178 S HN 0.575 nan 8.310 nan 0.000 0.517 179 L N 2.224 123.478 121.223 0.051 0.000 2.477 179 L HA 0.174 4.514 4.340 -0.000 0.000 0.272 179 L C 0.244 177.190 176.870 0.126 0.000 1.157 179 L CA -0.243 54.662 54.840 0.108 0.000 0.889 179 L CB -0.105 42.089 42.059 0.225 0.000 1.158 179 L HN 0.586 nan 8.230 nan 0.000 0.473 180 D N 3.430 123.875 120.400 0.075 0.000 2.608 180 D HA -0.068 4.572 4.640 -0.000 0.000 0.224 180 D C 0.820 177.159 176.300 0.065 0.000 1.123 180 D CA -0.038 53.997 54.000 0.059 0.000 1.030 180 D CB 0.164 40.972 40.800 0.013 0.000 1.093 180 D HN 0.511 nan 8.370 nan 0.000 0.497 181 W N 3.084 124.351 121.300 -0.054 0.000 2.338 181 W HA -0.177 4.483 4.660 -0.000 0.000 0.304 181 W C 0.680 177.167 176.519 -0.053 0.000 1.212 181 W CA 0.628 57.930 57.345 -0.072 0.000 1.264 181 W CB 0.084 29.481 29.460 -0.104 0.000 1.142 181 W HN 0.287 nan 8.180 nan 0.000 0.512 182 N N 0.646 119.390 118.700 0.073 0.000 2.521 182 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 182 N C 0.546 176.009 175.510 -0.079 0.000 1.146 182 N CA 0.692 53.743 53.050 0.003 0.000 0.893 182 N CB -0.505 38.022 38.487 0.067 0.000 0.975 182 N HN 0.172 nan 8.380 nan 0.000 0.451 183 N N 0.653 119.291 118.700 -0.103 0.000 2.268 183 N HA 0.070 4.810 4.740 -0.000 0.000 0.204 183 N C -0.160 175.254 175.510 -0.160 0.000 1.124 183 N CA -0.045 52.942 53.050 -0.105 0.000 0.838 183 N CB 0.478 38.927 38.487 -0.063 0.000 0.994 183 N HN 0.156 nan 8.380 nan 0.000 0.489 184 R N 0.912 121.246 120.500 -0.277 0.000 2.583 184 R HA 0.064 4.404 4.340 -0.000 0.000 0.274 184 R C 0.319 176.511 176.300 -0.180 0.000 0.998 184 R CA 0.576 56.491 56.100 -0.308 0.000 1.081 184 R CB 0.305 30.280 30.300 -0.541 0.000 0.940 184 R HN 0.141 nan 8.270 nan 0.000 0.413 185 S N 2.082 117.709 115.700 -0.122 0.000 2.550 185 S HA 0.354 4.824 4.470 -0.000 0.000 0.270 185 S C -0.636 173.947 174.600 -0.028 0.000 1.145 185 S CA -1.108 57.052 58.200 -0.067 0.000 0.852 185 S CB 1.085 64.255 63.200 -0.050 0.000 1.119 185 S HN 0.391 nan 8.310 nan 0.000 0.465 186 L N 1.973 123.187 121.223 -0.015 0.000 2.410 186 L HA 0.571 4.910 4.340 -0.000 0.000 0.273 186 L C 0.614 177.498 176.870 0.024 0.000 1.152 186 L CA -0.060 54.785 54.840 0.009 0.000 0.855 186 L CB 0.806 42.863 42.059 -0.003 0.000 1.129 186 L HN 0.996 nan 8.230 nan 0.000 0.463 187 A N 6.319 129.175 122.820 0.060 0.000 2.337 187 A HA 0.701 5.021 4.320 -0.000 0.000 0.331 187 A C -2.271 175.318 177.584 0.010 0.000 1.137 187 A CA -1.520 50.565 52.037 0.078 0.000 0.807 187 A CB 0.988 20.137 19.000 0.250 0.000 1.250 187 A HN 0.529 nan 8.150 nan 0.000 0.468 188 P HA 0.065 nan 4.420 nan 0.000 0.225 188 P C 0.528 177.760 177.300 -0.113 0.000 1.768 188 P CA 0.248 63.311 63.100 -0.062 0.000 0.943 188 P CB -0.800 30.863 31.700 -0.062 0.000 1.936 189 T N -3.355 111.113 114.554 -0.143 0.000 3.219 189 T HA -0.024 4.326 4.350 -0.000 0.000 0.249 189 T C 0.832 175.441 174.700 -0.151 0.000 1.099 189 T CA -0.022 61.948 62.100 -0.216 0.000 0.988 189 T CB -0.566 68.098 68.868 -0.341 0.000 0.999 189 T HN 0.163 nan 8.240 nan 0.000 0.550 190 D N 0.236 120.561 120.400 -0.124 0.000 2.339 190 D HA 0.147 4.787 4.640 -0.000 0.000 0.217 190 D C 0.238 176.467 176.300 -0.119 0.000 1.050 190 D CA -0.295 53.635 54.000 -0.117 0.000 0.856 190 D CB 0.105 40.846 40.800 -0.099 0.000 0.922 190 D HN 0.297 nan 8.370 nan 0.000 0.518 191 S N -0.261 115.360 115.700 -0.130 0.000 2.627 191 S HA 0.544 5.014 4.470 -0.000 0.000 0.283 191 S C -0.370 174.122 174.600 -0.181 0.000 1.127 191 S CA -1.037 57.079 58.200 -0.141 0.000 0.863 191 S CB 1.680 64.796 63.200 -0.141 0.000 1.121 191 S HN 0.283 nan 8.310 nan 0.000 0.479 192 L N 0.303 121.400 121.223 -0.210 0.000 2.499 192 L HA 0.513 4.853 4.340 -0.000 0.000 0.281 192 L C -0.652 176.019 176.870 -0.332 0.000 1.234 192 L CA 0.532 55.209 54.840 -0.272 0.000 0.839 192 L CB -0.464 41.331 42.059 -0.442 0.000 1.104 192 L HN 0.512 nan 8.230 nan 0.000 0.500 193 I N 2.307 122.589 120.570 -0.480 0.000 2.410 193 I HA 0.551 4.721 4.170 -0.000 0.000 0.286 193 I C 0.225 176.184 176.117 -0.264 0.000 1.009 193 I CA -0.694 60.314 61.300 -0.488 0.000 1.111 193 I CB 1.527 39.025 38.000 -0.836 0.000 1.262 193 I HN 0.969 nan 8.210 nan 0.000 0.443 194 A N 7.571 130.331 122.820 -0.099 0.000 2.440 194 A HA 0.546 4.866 4.320 -0.000 0.000 0.251 194 A C -0.062 177.573 177.584 0.086 0.000 1.089 194 A CA -0.216 51.851 52.037 0.051 0.000 0.779 194 A CB 0.281 19.292 19.000 0.018 0.000 1.022 194 A HN 0.700 nan 8.150 nan 0.000 0.492 195 L N 2.114 123.457 121.223 0.200 0.000 2.436 195 L HA 0.533 4.873 4.340 -0.000 0.000 0.265 195 L C 0.804 177.738 176.870 0.108 0.000 1.168 195 L CA 0.085 55.040 54.840 0.192 0.000 0.815 195 L CB 1.119 43.354 42.059 0.295 0.000 1.109 195 L HN 0.986 nan 8.230 nan 0.000 0.462 196 S N -1.029 114.700 115.700 0.048 0.000 2.595 196 S HA 0.229 4.699 4.470 -0.000 0.000 0.270 196 S C -0.167 174.455 174.600 0.036 0.000 1.145 196 S CA -0.858 57.362 58.200 0.034 0.000 0.825 196 S CB 1.502 64.698 63.200 -0.007 0.000 1.107 196 S HN 0.555 nan 8.310 nan 0.000 0.461 197 D N 0.935 121.373 120.400 0.065 0.000 2.117 197 D HA -0.034 4.606 4.640 -0.000 0.000 0.197 197 D C 0.903 177.306 176.300 0.172 0.000 0.987 197 D CA 1.587 55.660 54.000 0.122 0.000 0.829 197 D CB -0.267 40.603 40.800 0.116 0.000 0.961 197 D HN 0.630 nan 8.370 nan 0.000 0.460 198 D N -0.231 120.212 120.400 0.071 0.000 2.317 198 D HA -0.063 4.576 4.640 -0.000 0.000 0.211 198 D C 1.994 178.158 176.300 -0.227 0.000 0.966 198 D CA -0.030 53.944 54.000 -0.043 0.000 0.876 198 D CB -0.165 40.620 40.800 -0.025 0.000 0.927 198 D HN 0.089 nan 8.370 nan 0.000 0.519 199 L N -0.240 120.814 121.223 -0.281 0.000 2.081 199 L HA -0.152 4.187 4.340 -0.000 0.000 0.212 199 L C 0.937 177.392 176.870 -0.692 0.000 1.080 199 L CA 1.651 56.167 54.840 -0.539 0.000 0.754 199 L CB -0.418 41.173 42.059 -0.779 0.000 0.893 199 L HN -0.070 nan 8.230 nan 0.000 0.433 200 F N -0.509 119.332 119.950 -0.181 0.000 2.668 200 F HA 0.188 4.715 4.527 -0.000 0.000 0.297 200 F C 1.822 177.415 175.800 -0.345 0.000 1.124 200 F CA -0.065 57.812 58.000 -0.205 0.000 1.353 200 F CB -0.700 38.150 39.000 -0.250 0.000 0.992 200 F HN 0.121 nan 8.300 nan 0.000 0.524 201 K N -0.526 119.549 120.400 -0.543 0.000 2.211 201 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 201 K C 0.151 176.530 176.600 -0.368 0.000 1.047 201 K CA 1.786 57.455 56.287 -1.030 0.000 0.935 201 K CB -0.107 31.776 32.500 -1.030 0.000 0.728 201 K HN 0.092 nan 8.250 nan 0.000 0.452 202 D N 1.697 121.993 120.400 -0.173 0.000 2.525 202 D HA 0.116 4.756 4.640 -0.000 0.000 0.229 202 D C -0.672 175.654 176.300 0.044 0.000 1.202 202 D CA 0.039 54.010 54.000 -0.049 0.000 0.828 202 D CB 0.058 40.824 40.800 -0.057 0.000 1.008 202 D HN 0.223 nan 8.370 nan 0.000 0.493 203 D N 0.276 120.750 120.400 0.123 0.000 3.905 203 D HA -0.181 4.459 4.640 -0.000 0.000 0.274 203 D C 0.250 176.751 176.300 0.336 0.000 2.034 203 D CA 0.599 54.760 54.000 0.268 0.000 1.180 203 D CB -0.753 40.158 40.800 0.186 0.000 0.918 203 D HN 0.223 nan 8.370 nan 0.000 1.125 204 A N 0.131 123.157 122.820 0.344 0.000 2.531 204 A HA 0.366 4.686 4.320 -0.000 0.000 0.236 204 A C 0.583 178.247 177.584 0.134 0.000 1.062 204 A CA 0.205 52.411 52.037 0.282 0.000 0.760 204 A CB -0.052 19.042 19.000 0.157 0.000 0.995 204 A HN 0.330 nan 8.150 nan 0.000 0.501 205 L N 3.046 124.332 121.223 0.106 0.000 2.278 205 L HA 0.363 4.703 4.340 -0.000 0.000 0.287 205 L C -0.410 176.200 176.870 -0.433 0.000 1.072 205 L CA 0.134 54.873 54.840 -0.169 0.000 0.819 205 L CB 0.266 42.304 42.059 -0.035 0.000 1.176 205 L HN 0.524 nan 8.230 nan 0.000 0.435 206 I N 3.543 123.809 120.570 -0.508 0.000 2.378 206 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 206 I C -0.922 174.894 176.117 -0.501 0.000 0.992 206 I CA -0.572 60.482 61.300 -0.411 0.000 1.154 206 I CB 1.236 39.174 38.000 -0.104 0.000 1.315 206 I HN 0.362 nan 8.210 nan 0.000 0.448 207 Y N 3.819 124.127 120.300 0.013 0.000 2.364 207 Y HA 0.360 4.910 4.550 -0.000 0.000 0.340 207 Y C 0.192 176.181 175.900 0.148 0.000 0.975 207 Y CA -0.996 57.143 58.100 0.064 0.000 1.089 207 Y CB 1.303 39.786 38.460 0.040 0.000 1.192 207 Y HN 0.474 nan 8.280 nan 0.000 0.454 208 E N 3.837 124.230 120.200 0.322 0.000 2.344 208 E HA 0.306 4.656 4.350 -0.000 0.000 0.270 208 E C -0.960 175.710 176.600 0.117 0.000 1.021 208 E CA -0.132 56.421 56.400 0.255 0.000 0.887 208 E CB 0.808 30.634 29.700 0.211 0.000 0.997 208 E HN 0.482 nan 8.360 nan 0.000 0.429 209 L N 3.358 124.576 121.223 -0.008 0.000 2.330 209 L HA 0.571 4.911 4.340 -0.000 0.000 0.271 209 L C 0.144 176.979 176.870 -0.059 0.000 1.013 209 L CA -0.831 53.989 54.840 -0.033 0.000 0.816 209 L CB 1.508 43.524 42.059 -0.072 0.000 1.287 209 L HN 0.369 nan 8.230 nan 0.000 0.435 210 R N 0.565 121.055 120.500 -0.017 0.000 2.744 210 R HA 0.745 5.085 4.340 -0.000 0.000 0.279 210 R C -0.165 176.147 176.300 0.020 0.000 0.977 210 R CA -0.366 55.731 56.100 -0.005 0.000 0.906 210 R CB 2.075 32.381 30.300 0.010 0.000 1.197 210 R HN 0.853 nan 8.270 nan 0.000 0.463 211 G N 1.843 110.662 108.800 0.031 0.000 2.693 211 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.226 211 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.226 211 G C -0.342 174.613 174.900 0.093 0.000 1.354 211 G CA 0.109 45.246 45.100 0.062 0.000 0.873 211 G HN 0.807 nan 8.290 nan 0.000 0.562 212 N N -0.271 118.518 118.700 0.148 0.000 2.241 212 N HA 0.209 4.948 4.740 -0.000 0.000 0.238 212 N C 0.518 176.288 175.510 0.432 0.000 1.244 212 N CA 0.928 54.123 53.050 0.241 0.000 0.880 212 N CB 0.598 39.225 38.487 0.234 0.000 1.179 212 N HN 0.690 nan 8.380 nan 0.000 0.513 213 D N -1.016 119.566 120.400 0.304 0.000 2.462 213 D HA 0.096 4.736 4.640 -0.000 0.000 0.221 213 D C -0.800 175.664 176.300 0.273 0.000 1.173 213 D CA -0.413 53.750 54.000 0.272 0.000 0.831 213 D CB -0.925 39.945 40.800 0.117 0.000 1.001 213 D HN 0.094 nan 8.370 nan 0.000 0.499 214 N N 0.924 119.817 118.700 0.320 0.000 2.497 214 N HA 0.224 4.964 4.740 -0.000 0.000 0.271 214 N C -0.525 175.191 175.510 0.342 0.000 1.142 214 N CA 0.079 53.274 53.050 0.241 0.000 0.965 214 N CB 0.995 39.564 38.487 0.136 0.000 1.077 214 N HN -0.016 nan 8.380 nan 0.000 0.462 215 K N 1.438 121.985 120.400 0.246 0.000 2.507 215 K HA 0.416 4.735 4.320 -0.000 0.000 0.251 215 K C -1.447 175.250 176.600 0.160 0.000 0.943 215 K CA -0.756 55.663 56.287 0.220 0.000 0.794 215 K CB 2.369 34.954 32.500 0.141 0.000 1.188 215 K HN 0.153 nan 8.250 nan 0.000 0.428 216 V N 1.920 121.916 119.914 0.137 0.000 2.347 216 V HA 0.227 4.347 4.120 -0.000 0.000 0.280 216 V C -0.173 175.992 176.094 0.119 0.000 1.021 216 V CA -0.566 61.818 62.300 0.141 0.000 0.847 216 V CB 1.369 33.250 31.823 0.096 0.000 0.990 216 V HN 0.745 nan 8.190 nan 0.000 0.444 217 S N 5.599 121.388 115.700 0.148 0.000 2.433 217 S HA 0.653 5.123 4.470 -0.000 0.000 0.310 217 S C -0.860 173.811 174.600 0.119 0.000 1.097 217 S CA -0.545 57.737 58.200 0.138 0.000 1.103 217 S CB 0.883 64.127 63.200 0.073 0.000 0.992 217 S HN 0.616 nan 8.310 nan 0.000 0.469 218 L N 6.722 127.992 121.223 0.079 0.000 2.272 218 L HA 0.713 5.053 4.340 -0.000 0.000 0.289 218 L C -0.340 176.517 176.870 -0.022 0.000 1.032 218 L CA 0.211 55.102 54.840 0.086 0.000 0.810 218 L CB 0.722 42.859 42.059 0.131 0.000 1.205 218 L HN 0.796 nan 8.230 nan 0.000 0.422 219 R N 2.254 122.655 120.500 -0.165 0.000 2.781 219 R HA 0.687 5.027 4.340 -0.000 0.000 0.269 219 R C -1.252 174.879 176.300 -0.282 0.000 1.025 219 R CA -0.978 54.961 56.100 -0.268 0.000 0.914 219 R CB 2.076 31.996 30.300 -0.633 0.000 1.236 219 R HN 0.581 nan 8.270 nan 0.000 0.465 220 T N -1.147 113.314 114.554 -0.155 0.000 2.906 220 T HA 0.231 4.581 4.350 -0.000 0.000 0.295 220 T C -0.628 174.015 174.700 -0.094 0.000 1.061 220 T CA -0.630 61.281 62.100 -0.315 0.000 1.000 220 T CB 1.371 69.785 68.868 -0.756 0.000 1.103 220 T HN 0.460 nan 8.240 nan 0.000 0.486 221 D N 1.687 122.097 120.400 0.017 0.000 2.340 221 D HA 0.150 4.790 4.640 -0.000 0.000 0.220 221 D C 1.533 177.827 176.300 -0.010 0.000 1.039 221 D CA 0.159 54.184 54.000 0.042 0.000 0.866 221 D CB 0.419 41.270 40.800 0.086 0.000 0.913 221 D HN 0.393 nan 8.370 nan 0.000 0.523 222 K N 0.676 121.041 120.400 -0.058 0.000 2.288 222 K HA -0.008 4.312 4.320 -0.000 0.000 0.201 222 K C 0.697 177.296 176.600 -0.001 0.000 1.048 222 K CA 0.639 56.899 56.287 -0.045 0.000 0.956 222 K CB 0.162 32.608 32.500 -0.091 0.000 0.746 222 K HN 0.369 nan 8.250 nan 0.000 0.461 223 N N -1.742 116.971 118.700 0.021 0.000 3.517 223 N HA 0.093 4.833 4.740 -0.000 0.000 0.329 223 N C -0.383 175.182 175.510 0.091 0.000 1.569 223 N CA -0.707 52.385 53.050 0.071 0.000 0.852 223 N CB 0.332 38.884 38.487 0.109 0.000 1.955 223 N HN -0.337 nan 8.380 nan 0.000 0.555 224 K N -1.083 119.398 120.400 0.135 0.000 2.387 224 K HA 0.261 4.581 4.320 -0.000 0.000 0.198 224 K C -0.437 176.271 176.600 0.179 0.000 1.022 224 K CA -0.381 55.941 56.287 0.057 0.000 1.128 224 K CB -0.283 32.210 32.500 -0.011 0.000 0.853 224 K HN 0.353 nan 8.250 nan 0.000 0.523 225 F N 2.731 122.801 119.950 0.200 0.000 2.612 225 F HA -0.111 4.416 4.527 -0.000 0.000 0.389 225 F C -0.040 175.933 175.800 0.289 0.000 1.055 225 F CA 0.719 58.910 58.000 0.319 0.000 1.232 225 F CB 0.066 39.273 39.000 0.345 0.000 1.044 225 F HN 0.116 nan 8.300 nan 0.000 0.560 226 H N 4.863 123.570 119.070 -0.605 0.000 3.128 226 H HA 0.493 5.048 4.556 -0.000 0.000 0.336 226 H C -1.962 173.000 175.328 -0.609 0.000 1.026 226 H CA -0.954 54.764 56.048 -0.550 0.000 1.376 226 H CB 1.302 30.910 29.762 -0.258 0.000 1.882 226 H HN 0.473 nan 8.280 nan 0.000 0.479 227 V N 5.645 125.273 119.914 -0.477 0.000 2.409 227 V HA 0.246 4.365 4.120 -0.000 0.000 0.291 227 V C -0.095 175.748 176.094 -0.419 0.000 1.020 227 V CA -0.777 61.169 62.300 -0.591 0.000 0.848 227 V CB 1.452 32.831 31.823 -0.741 0.000 0.990 227 V HN 0.700 nan 8.190 nan 0.000 0.430 228 N N 3.560 121.946 118.700 -0.523 0.000 2.372 228 N HA 0.507 5.247 4.740 -0.000 0.000 0.285 228 N C -1.390 174.009 175.510 -0.184 0.000 1.008 228 N CA -0.212 52.665 53.050 -0.287 0.000 0.880 228 N CB 2.274 40.542 38.487 -0.365 0.000 1.239 228 N HN 0.395 nan 8.380 nan 0.000 0.484 229 V N 3.988 123.886 119.914 -0.027 0.000 2.357 229 V HA 0.276 4.396 4.120 -0.000 0.000 0.284 229 V C -0.496 175.735 176.094 0.227 0.000 1.018 229 V CA -0.865 61.499 62.300 0.107 0.000 0.841 229 V CB 1.018 32.912 31.823 0.119 0.000 0.991 229 V HN 0.596 nan 8.190 nan 0.000 0.437 230 W N 5.469 126.819 121.300 0.083 0.000 2.332 230 W HA 0.469 5.129 4.660 -0.000 0.000 0.306 230 W C 1.208 177.835 176.519 0.181 0.000 1.149 230 W CA -0.746 56.657 57.345 0.096 0.000 1.271 230 W CB 1.496 30.999 29.460 0.070 0.000 1.243 230 W HN 0.728 nan 8.180 nan 0.000 0.459 231 T N 3.362 117.882 114.554 -0.057 0.000 3.107 231 T HA 0.232 4.582 4.350 -0.000 0.000 0.249 231 T C 1.247 175.779 174.700 -0.279 0.000 1.096 231 T CA 0.253 62.271 62.100 -0.137 0.000 1.012 231 T CB 0.066 68.854 68.868 -0.133 0.000 0.977 231 T HN 0.676 nan 8.240 nan 0.000 0.527 232 R N 1.698 121.684 120.500 -0.856 0.000 3.853 232 R HA -0.195 4.144 4.340 -0.000 0.000 0.440 232 R C 0.316 176.561 176.300 -0.092 0.000 0.241 232 R CA 1.965 57.644 56.100 -0.702 0.000 1.395 232 R CB -1.720 28.191 30.300 -0.649 0.000 0.984 232 R HN 0.633 nan 8.270 nan 0.000 0.570 233 D N 1.336 121.793 120.400 0.095 0.000 2.395 233 D HA 0.302 4.942 4.640 -0.000 0.000 0.226 233 D C -0.057 176.300 176.300 0.095 0.000 1.146 233 D CA 0.436 54.524 54.000 0.146 0.000 0.830 233 D CB -0.086 40.830 40.800 0.193 0.000 0.958 233 D HN 0.679 nan 8.370 nan 0.000 0.501 234 A N 2.295 125.000 122.820 -0.192 0.000 2.567 234 A HA 0.209 4.529 4.320 -0.000 0.000 0.240 234 A C -1.026 176.232 177.584 -0.543 0.000 1.053 234 A CA -0.702 50.756 52.037 -0.965 0.000 0.755 234 A CB 0.383 18.635 19.000 -1.246 0.000 0.978 234 A HN 0.131 nan 8.150 nan 0.000 0.507 235 P HA 0.062 nan 4.420 nan 0.000 0.233 235 P C -0.319 176.448 177.300 -0.888 0.000 1.167 235 P CA 0.983 63.666 63.100 -0.694 0.000 0.770 235 P CB 0.004 31.187 31.700 -0.862 0.000 0.837 236 F N -1.822 118.040 119.950 -0.146 0.000 2.645 236 F HA 0.518 5.045 4.527 -0.000 0.000 0.310 236 F C -0.520 175.116 175.800 -0.273 0.000 1.102 236 F CA -1.378 56.574 58.000 -0.080 0.000 0.952 236 F CB 1.735 40.819 39.000 0.140 0.000 1.326 236 F HN -0.422 nan 8.300 nan 0.000 0.456 237 V N 0.863 120.703 119.914 -0.123 0.000 2.760 237 V HA 0.899 5.019 4.120 -0.000 0.000 0.309 237 V C -0.682 174.990 176.094 -0.703 0.000 1.077 237 V CA -0.305 61.717 62.300 -0.464 0.000 0.910 237 V CB 1.886 33.556 31.823 -0.256 0.000 1.008 237 V HN 0.975 nan 8.190 nan 0.000 0.424 238 G N 5.637 113.685 108.800 -1.252 0.000 2.388 238 G HA2 0.696 4.656 3.960 -0.000 0.000 0.330 238 G HA3 0.696 4.656 3.960 -0.000 0.000 0.330 238 G C -1.408 173.172 174.900 -0.533 0.000 1.142 238 G CA -0.534 43.956 45.100 -1.017 0.000 0.908 238 G HN 0.616 nan 8.290 nan 0.000 0.473 239 I N 1.022 121.419 120.570 -0.288 0.000 2.433 239 I HA 0.623 4.793 4.170 -0.000 0.000 0.292 239 I C -0.801 175.235 176.117 -0.135 0.000 1.001 239 I CA -0.607 60.559 61.300 -0.222 0.000 1.119 239 I CB 1.937 39.767 38.000 -0.283 0.000 1.289 239 I HN 0.648 nan 8.210 nan 0.000 0.438 240 W N 5.659 126.518 121.300 -0.736 0.000 3.296 240 W HA 0.739 5.399 4.660 -0.000 0.000 0.314 240 W C -1.388 174.305 176.519 -1.377 0.000 1.238 240 W CA -0.410 56.284 57.345 -1.086 0.000 1.193 240 W CB 1.828 30.949 29.460 -0.565 0.000 1.383 240 W HN 0.509 nan 8.180 nan 0.000 0.545 241 S N 2.573 116.734 115.700 -2.565 0.000 2.618 241 S HA 0.422 4.891 4.470 -0.000 0.000 0.277 241 S C -1.073 172.261 174.600 -2.110 0.000 1.138 241 S CA -0.598 56.197 58.200 -2.341 0.000 0.844 241 S CB 1.622 63.830 63.200 -1.654 0.000 1.127 241 S HN 0.583 nan 8.310 nan 0.000 0.474 242 Q N 1.194 120.100 119.800 -1.490 0.000 2.432 242 Q HA 0.451 4.791 4.340 -0.000 0.000 0.264 242 Q C -1.666 174.217 176.000 -0.195 0.000 1.035 242 Q CA 0.613 56.035 55.803 -0.636 0.000 0.908 242 Q CB 0.361 28.996 28.738 -0.172 0.000 1.280 242 Q HN 0.601 nan 8.270 nan 0.000 0.455 243 Y N 2.743 122.981 120.300 -0.103 0.000 2.521 243 Y HA 0.329 4.878 4.550 -0.000 0.000 0.328 243 Y C -2.099 173.831 175.900 0.051 0.000 1.151 243 Y CA -1.435 56.655 58.100 -0.016 0.000 1.054 243 Y CB 1.806 40.270 38.460 0.007 0.000 1.338 243 Y HN 0.671 nan 8.280 nan 0.000 0.453 244 P HA 0.055 nan 4.420 nan 0.000 0.240 244 P C -0.789 176.242 177.300 -0.447 0.000 1.190 244 P CA 0.677 63.194 63.100 -0.971 0.000 0.781 244 P CB 0.353 31.669 31.700 -0.640 0.000 0.931 245 K N 1.670 121.964 120.400 -0.176 0.000 2.262 245 K HA 0.219 4.539 4.320 -0.000 0.000 0.288 245 K C 0.534 177.110 176.600 -0.041 0.000 1.090 245 K CA 0.016 56.263 56.287 -0.068 0.000 0.918 245 K CB 0.258 32.770 32.500 0.021 0.000 1.139 245 K HN 0.194 nan 8.250 nan 0.000 0.462 246 T N -0.718 113.804 114.554 -0.054 0.000 2.943 246 T HA 0.429 4.779 4.350 -0.000 0.000 0.284 246 T C -0.287 174.421 174.700 0.014 0.000 1.015 246 T CA -0.820 61.253 62.100 -0.044 0.000 1.042 246 T CB 2.011 70.856 68.868 -0.038 0.000 1.055 246 T HN 0.337 nan 8.240 nan 0.000 0.500 247 D N -0.547 119.846 120.400 -0.012 0.000 2.665 247 D HA 0.261 4.901 4.640 -0.000 0.000 0.287 247 D C -1.019 175.286 176.300 0.009 0.000 1.266 247 D CA -0.689 53.360 54.000 0.082 0.000 0.830 247 D CB 1.717 42.665 40.800 0.246 0.000 1.356 247 D HN 0.492 nan 8.370 nan 0.000 0.437 248 N N 1.476 120.246 118.700 0.117 0.000 3.124 248 N HA 0.190 4.930 4.740 -0.000 0.000 0.284 248 N C -0.917 174.655 175.510 0.104 0.000 1.209 248 N CA 0.062 53.134 53.050 0.037 0.000 1.149 248 N CB -0.243 38.264 38.487 0.034 0.000 1.434 248 N HN 0.289 nan 8.380 nan 0.000 0.529 249 Y N -2.396 117.793 120.300 -0.184 0.000 2.638 249 Y HA 0.717 5.267 4.550 -0.000 0.000 0.335 249 Y C -1.494 174.284 175.900 -0.204 0.000 1.155 249 Y CA -1.303 56.712 58.100 -0.141 0.000 1.046 249 Y CB 0.984 39.309 38.460 -0.224 0.000 1.303 249 Y HN -0.142 nan 8.280 nan 0.000 0.460 250 V N 1.282 121.104 119.914 -0.153 0.000 2.888 250 V HA 0.632 4.751 4.120 -0.000 0.000 0.309 250 V C -1.193 174.918 176.094 0.029 0.000 1.114 250 V CA -0.836 61.275 62.300 -0.316 0.000 0.940 250 V CB 1.694 33.447 31.823 -0.117 0.000 1.021 250 V HN 1.154 nan 8.190 nan 0.000 0.426 251 C N 6.535 125.774 119.300 -0.101 0.000 2.350 251 C HA 0.634 5.094 4.460 -0.000 0.000 0.348 251 C C 0.087 175.047 174.990 -0.051 0.000 1.260 251 C CA -0.587 58.438 59.018 0.012 0.000 1.966 251 C CB 0.069 27.838 27.740 0.048 0.000 2.380 251 C HN 0.671 nan 8.230 nan 0.000 0.535 252 I N 2.840 123.445 120.570 0.058 0.000 2.382 252 I HA 0.292 4.461 4.170 -0.000 0.000 0.286 252 I C -0.184 175.847 176.117 -0.143 0.000 1.002 252 I CA 0.070 61.356 61.300 -0.023 0.000 1.135 252 I CB 0.961 39.064 38.000 0.172 0.000 1.288 252 I HN 0.690 nan 8.210 nan 0.000 0.448 253 E N 7.874 127.853 120.200 -0.369 0.000 2.346 253 E HA 0.305 4.654 4.350 -0.000 0.000 0.239 253 E C -2.552 173.651 176.600 -0.662 0.000 0.943 253 E CA -1.885 54.239 56.400 -0.459 0.000 0.751 253 E CB 1.235 30.616 29.700 -0.532 0.000 1.241 253 E HN 0.254 nan 8.360 nan 0.000 0.423 254 P HA 0.041 nan 4.420 nan 0.000 0.271 254 P C -1.076 176.153 177.300 -0.119 0.000 1.220 254 P CA -0.114 62.690 63.100 -0.494 0.000 0.768 254 P CB 0.443 31.796 31.700 -0.578 0.000 0.848 255 W N 3.421 124.506 121.300 -0.359 0.000 2.739 255 W HA 0.291 4.951 4.660 -0.000 0.000 0.331 255 W C -0.696 175.695 176.519 -0.214 0.000 1.049 255 W CA -0.508 56.790 57.345 -0.077 0.000 1.234 255 W CB 1.232 30.722 29.460 0.049 0.000 1.404 255 W HN 0.478 nan 8.180 nan 0.000 0.477 256 W N 3.719 125.245 121.300 0.377 0.000 1.853 256 W HA 0.479 5.139 4.660 -0.000 0.000 0.290 256 W C 0.357 176.910 176.519 0.057 0.000 0.821 256 W CA -0.674 56.811 57.345 0.233 0.000 2.222 256 W CB 0.870 30.498 29.460 0.280 0.000 2.392 256 W HN 0.532 nan 8.180 nan 0.000 0.420 257 G N 0.688 109.646 108.800 0.263 0.000 2.321 257 G HA2 0.422 4.382 3.960 -0.000 0.000 0.298 257 G HA3 0.422 4.382 3.960 -0.000 0.000 0.298 257 G C -2.201 172.607 174.900 -0.153 0.000 1.385 257 G CA -0.846 44.241 45.100 -0.022 0.000 0.856 257 G HN 0.121 nan 8.290 nan 0.000 0.584 258 I N -0.604 119.764 120.570 -0.338 0.000 2.897 258 I HA 0.633 4.803 4.170 -0.000 0.000 0.299 258 I C 0.382 176.279 176.117 -0.367 0.000 1.527 258 I CA -0.698 60.308 61.300 -0.490 0.000 0.979 258 I CB 1.857 39.501 38.000 -0.593 0.000 1.360 258 I HN 1.448 nan 8.210 nan 0.000 0.495 259 A N 3.247 125.851 122.820 -0.360 0.000 2.492 259 A HA 0.167 4.487 4.320 -0.000 0.000 0.236 259 A C -0.425 177.091 177.584 -0.113 0.000 1.078 259 A CA 0.136 52.034 52.037 -0.232 0.000 0.773 259 A CB -0.100 18.784 19.000 -0.193 0.000 1.023 259 A HN 0.681 nan 8.150 nan 0.000 0.504 260 D N 0.627 120.974 120.400 -0.088 0.000 2.472 260 D HA 0.134 4.774 4.640 -0.000 0.000 0.237 260 D C 0.659 176.954 176.300 -0.008 0.000 1.141 260 D CA 0.719 54.698 54.000 -0.036 0.000 0.875 260 D CB 0.305 41.089 40.800 -0.026 0.000 1.192 260 D HN 0.420 nan 8.370 nan 0.000 0.450 261 R N 1.377 121.872 120.500 -0.008 0.000 2.694 261 R HA -0.006 4.334 4.340 -0.000 0.000 0.268 261 R C 1.256 177.557 176.300 0.002 0.000 1.061 261 R CA -0.378 55.716 56.100 -0.010 0.000 1.133 261 R CB 0.446 30.654 30.300 -0.154 0.000 1.020 261 R HN 0.492 nan 8.270 nan 0.000 0.475 262 D N 1.104 121.525 120.400 0.034 0.000 2.190 262 D HA -0.216 4.424 4.640 -0.000 0.000 0.200 262 D C 0.641 176.948 176.300 0.011 0.000 0.992 262 D CA 1.481 55.498 54.000 0.029 0.000 0.854 262 D CB -0.229 40.600 40.800 0.047 0.000 0.936 262 D HN 0.632 nan 8.370 nan 0.000 0.462 263 D N -0.200 120.194 120.400 -0.010 0.000 2.368 263 D HA 0.274 4.914 4.640 -0.000 0.000 0.218 263 D C 0.314 176.595 176.300 -0.032 0.000 1.112 263 D CA -0.422 53.565 54.000 -0.023 0.000 0.834 263 D CB -0.479 40.300 40.800 -0.036 0.000 0.953 263 D HN 0.316 nan 8.370 nan 0.000 0.505 264 A N 1.497 124.302 122.820 -0.026 0.000 2.540 264 A HA 0.177 4.497 4.320 -0.000 0.000 0.239 264 A C 1.121 178.721 177.584 0.027 0.000 1.061 264 A CA 0.222 52.255 52.037 -0.005 0.000 0.758 264 A CB 0.301 19.305 19.000 0.007 0.000 0.991 264 A HN 0.286 nan 8.150 nan 0.000 0.502 265 D N 1.044 121.477 120.400 0.056 0.000 2.355 265 D HA 0.213 4.853 4.640 -0.000 0.000 0.218 265 D C 1.132 177.485 176.300 0.089 0.000 1.004 265 D CA 1.049 55.096 54.000 0.078 0.000 0.880 265 D CB -0.178 40.692 40.800 0.116 0.000 0.911 265 D HN 1.392 nan 8.370 nan 0.000 0.528 266 G N 0.211 109.067 108.800 0.092 0.000 2.217 266 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.246 266 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.246 266 G C -0.074 174.909 174.900 0.138 0.000 0.990 266 G CA 0.138 45.303 45.100 0.109 0.000 0.627 266 G HN 0.576 nan 8.290 nan 0.000 0.522 267 D N 0.761 121.222 120.400 0.101 0.000 2.371 267 D HA 0.337 4.976 4.640 -0.000 0.000 0.256 267 D C 1.638 177.979 176.300 0.067 0.000 1.193 267 D CA -0.457 53.566 54.000 0.039 0.000 0.881 267 D CB 0.955 41.631 40.800 -0.207 0.000 1.143 267 D HN 0.074 nan 8.370 nan 0.000 0.473 268 L N 4.532 125.858 121.223 0.171 0.000 2.129 268 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 268 L C 1.762 178.675 176.870 0.072 0.000 1.087 268 L CA 1.818 56.708 54.840 0.084 0.000 0.757 268 L CB -0.262 41.860 42.059 0.104 0.000 0.896 268 L HN 0.533 nan 8.230 nan 0.000 0.434 269 E N -1.800 118.461 120.200 0.101 0.000 2.347 269 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 269 E C 1.244 177.956 176.600 0.187 0.000 1.008 269 E CA 0.934 57.412 56.400 0.130 0.000 0.852 269 E CB -0.081 29.652 29.700 0.057 0.000 0.783 269 E HN 0.741 nan 8.360 nan 0.000 0.505 270 H N -0.309 118.828 119.070 0.111 0.000 2.652 270 H HA 0.141 4.696 4.556 -0.000 0.000 0.274 270 H C 0.410 175.769 175.328 0.053 0.000 1.021 270 H CA -0.401 55.689 56.048 0.069 0.000 1.187 270 H CB 0.557 30.346 29.762 0.045 0.000 1.505 270 H HN -0.158 nan 8.280 nan 0.000 0.530 271 K N 2.067 122.551 120.400 0.140 0.000 2.402 271 K HA -0.064 4.255 4.320 -0.000 0.000 0.285 271 K C -0.604 176.032 176.600 0.060 0.000 1.054 271 K CA -0.295 56.029 56.287 0.062 0.000 1.001 271 K CB 0.136 32.615 32.500 -0.035 0.000 0.946 271 K HN 0.137 nan 8.250 nan 0.000 0.473 272 Y N 4.942 125.206 120.300 -0.060 0.000 2.811 272 Y HA 0.146 4.695 4.550 -0.000 0.000 0.334 272 Y C 0.619 176.504 175.900 -0.025 0.000 1.247 272 Y CA 1.847 59.904 58.100 -0.071 0.000 1.526 272 Y CB 0.139 38.487 38.460 -0.186 0.000 1.284 272 Y HN 0.960 nan 8.280 nan 0.000 0.586 276 H N 0.774 119.653 119.070 -0.318 0.000 2.638 276 H HA 0.583 5.139 4.556 -0.000 0.000 0.317 276 H C -1.204 174.104 175.328 -0.033 0.000 1.006 276 H CA -0.466 55.489 56.048 -0.157 0.000 1.222 276 H CB 1.165 30.877 29.762 -0.083 0.000 1.419 276 H HN 0.357 nan 8.280 nan 0.000 0.489 277 L N 3.255 124.535 121.223 0.096 0.000 2.349 277 L HA 0.411 4.751 4.340 -0.000 0.000 0.278 277 L C -0.547 176.402 176.870 0.133 0.000 0.996 277 L CA -0.551 54.393 54.840 0.173 0.000 0.825 277 L CB 0.947 43.180 42.059 0.290 0.000 1.243 277 L HN 0.455 nan 8.230 nan 0.000 0.412 278 K N 5.172 125.651 120.400 0.132 0.000 2.219 278 K HA 0.303 4.623 4.320 -0.000 0.000 0.258 278 K C -2.319 174.346 176.600 0.109 0.000 1.008 278 K CA -1.508 54.847 56.287 0.113 0.000 0.928 278 K CB 0.164 32.724 32.500 0.100 0.000 0.983 278 K HN 0.425 nan 8.250 nan 0.000 0.484 279 P HA -0.116 nan 4.420 nan 0.000 0.264 279 P C 0.557 177.908 177.300 0.085 0.000 1.183 279 P CA 1.044 64.203 63.100 0.097 0.000 0.763 279 P CB 0.356 32.109 31.700 0.088 0.000 0.807 280 G N 1.318 110.169 108.800 0.084 0.000 2.212 280 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.266 280 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.266 280 G C 0.311 175.257 174.900 0.077 0.000 0.978 280 G CA 0.171 45.314 45.100 0.073 0.000 0.632 280 G HN 0.472 nan 8.290 nan 0.000 0.537 281 K N 0.822 121.277 120.400 0.092 0.000 2.107 281 K HA 0.590 4.909 4.320 -0.000 0.000 0.251 281 K C 0.252 176.923 176.600 0.118 0.000 1.012 281 K CA -0.527 55.820 56.287 0.100 0.000 0.920 281 K CB 1.183 33.751 32.500 0.114 0.000 1.033 281 K HN 0.527 nan 8.250 nan 0.000 0.478 282 E N 1.116 121.386 120.200 0.117 0.000 2.199 282 E HA 0.284 4.634 4.350 -0.000 0.000 0.269 282 E C -1.433 175.278 176.600 0.186 0.000 0.899 282 E CA -0.610 55.868 56.400 0.131 0.000 0.772 282 E CB 0.934 30.679 29.700 0.076 0.000 1.155 282 E HN 0.337 nan 8.360 nan 0.000 0.408 283 F N 3.265 123.267 119.950 0.087 0.000 2.443 283 F HA 0.400 4.927 4.527 -0.000 0.000 0.335 283 F C -0.801 175.039 175.800 0.067 0.000 1.104 283 F CA -0.281 57.794 58.000 0.125 0.000 1.013 283 F CB 1.359 40.546 39.000 0.312 0.000 1.136 283 F HN 0.421 nan 8.300 nan 0.000 0.470 284 Q N 4.519 123.897 119.800 -0.703 0.000 2.347 284 Q HA 0.823 5.163 4.340 -0.000 0.000 0.271 284 Q C -1.505 174.002 176.000 -0.821 0.000 1.064 284 Q CA -1.278 54.218 55.803 -0.511 0.000 0.800 284 Q CB 2.385 30.958 28.738 -0.275 0.000 1.304 284 Q HN 0.903 nan 8.270 nan 0.000 0.438 285 A N 0.801 123.298 122.820 -0.538 0.000 2.599 285 A HA 1.003 5.323 4.320 -0.000 0.000 0.290 285 A C -1.022 176.228 177.584 -0.557 0.000 1.101 285 A CA -0.024 51.597 52.037 -0.693 0.000 0.674 285 A CB 1.932 20.148 19.000 -1.306 0.000 1.277 285 A HN 0.830 nan 8.150 nan 0.000 0.419 286 G N -1.366 107.105 108.800 -0.548 0.000 2.322 286 G HA2 0.718 4.678 3.960 -0.000 0.000 0.295 286 G HA3 0.718 4.678 3.960 -0.000 0.000 0.295 286 G C -1.239 173.709 174.900 0.080 0.000 1.369 286 G CA 0.191 45.053 45.100 -0.397 0.000 0.821 286 G HN 2.114 nan 8.290 nan 0.000 0.536 287 F N -1.557 118.321 119.950 -0.121 0.000 2.711 287 F HA 0.913 5.439 4.527 -0.000 0.000 0.313 287 F C -0.261 175.526 175.800 -0.022 0.000 1.141 287 F CA -1.072 56.901 58.000 -0.045 0.000 0.941 287 F CB 1.413 40.501 39.000 0.147 0.000 1.349 287 F HN 0.620 nan 8.300 nan 0.000 0.464 291 Y N 1.627 121.688 120.300 -0.398 0.000 2.364 291 Y HA 0.720 5.269 4.550 -0.000 0.000 0.340 291 Y C 0.411 176.071 175.900 -0.401 0.000 0.975 291 Y CA -0.829 56.864 58.100 -0.678 0.000 1.089 291 Y CB 1.638 39.363 38.460 -1.224 0.000 1.192 291 Y HN 0.839 nan 8.280 nan 0.000 0.454 292 H N 1.583 120.557 119.070 -0.160 0.000 2.589 292 H HA 0.465 5.021 4.556 -0.000 0.000 0.351 292 H C -0.706 174.897 175.328 0.457 0.000 1.074 292 H CA -0.575 55.542 56.048 0.114 0.000 1.203 292 H CB 1.914 31.702 29.762 0.043 0.000 1.558 292 H HN 0.741 nan 8.280 nan 0.000 0.522 293 S N 1.577 117.593 115.700 0.527 0.000 2.596 293 S HA -0.041 4.429 4.470 -0.000 0.000 0.260 293 S C 1.740 176.706 174.600 0.610 0.000 1.336 293 S CA 0.281 58.826 58.200 0.576 0.000 0.993 293 S CB 0.823 64.204 63.200 0.301 0.000 0.923 293 S HN 0.814 nan 8.310 nan 0.000 0.567 294 T N -1.001 113.826 114.554 0.454 0.000 2.803 294 T HA -0.070 4.279 4.350 -0.000 0.000 0.269 294 T C 0.931 175.799 174.700 0.281 0.000 1.052 294 T CA 1.409 63.728 62.100 0.366 0.000 1.136 294 T CB -0.747 68.266 68.868 0.242 0.000 0.864 294 T HN 0.762 nan 8.240 nan 0.000 0.467 295 T N -1.285 113.420 114.554 0.251 0.000 2.940 295 T HA 0.519 4.868 4.350 -0.000 0.000 0.288 295 T C -0.637 174.201 174.700 0.229 0.000 1.045 295 T CA -0.933 61.283 62.100 0.193 0.000 1.018 295 T CB 1.883 70.819 68.868 0.114 0.000 1.151 295 T HN -0.116 nan 8.240 nan 0.000 0.529 296 D N 0.703 121.207 120.400 0.173 0.000 2.460 296 D HA 0.203 4.843 4.640 -0.000 0.000 0.229 296 D C 0.069 176.391 176.300 0.037 0.000 1.170 296 D CA -0.091 53.983 54.000 0.122 0.000 0.827 296 D CB 0.088 40.961 40.800 0.122 0.000 0.973 296 D HN 0.603 nan 8.370 nan 0.000 0.496 297 E N 0.290 120.519 120.200 0.047 0.000 2.373 297 E HA 0.240 4.590 4.350 -0.000 0.000 0.267 297 E C 0.121 176.723 176.600 0.002 0.000 1.032 297 E CA -0.283 56.133 56.400 0.027 0.000 0.889 297 E CB 1.602 31.329 29.700 0.044 0.000 0.984 297 E HN -0.040 nan 8.360 nan 0.000 0.425 298 V N 0.007 119.913 119.914 -0.014 0.000 2.555 298 V HA 0.417 4.537 4.120 -0.000 0.000 0.302 298 V C -0.341 175.819 176.094 0.110 0.000 1.038 298 V CA -1.088 61.206 62.300 -0.011 0.000 0.887 298 V CB 1.604 33.328 31.823 -0.164 0.000 0.991 298 V HN 0.550 nan 8.190 nan 0.000 0.434 299 K N 3.934 124.477 120.400 0.238 0.000 2.297 299 K HA 0.536 4.856 4.320 -0.000 0.000 0.286 299 K C -0.336 176.334 176.600 0.116 0.000 1.053 299 K CA -0.598 55.773 56.287 0.139 0.000 0.940 299 K CB 0.920 33.484 32.500 0.107 0.000 1.019 299 K HN 0.798 nan 8.250 nan 0.000 0.475 300 L N 0.000 121.263 121.223 0.067 0.000 2.949 300 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 300 L CA 0.000 54.870 54.840 0.050 0.000 0.813 300 L CB 0.000 42.079 42.059 0.033 0.000 0.961 300 L HN 0.000 nan 8.230 nan 0.000 0.502