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 1jpg_1_A DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGLEEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGc DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GEcVEWLHRY LKNGNATLLR TDSPKAHVTH HPRSKGEVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQDMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQNYTcRV YHEGLPEPLT LRWEP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.992 177.300 -0.514 0.000 1.155 2 P CA 0.000 62.827 63.100 -0.455 0.000 0.800 2 P CB 0.000 31.491 31.700 -0.348 0.000 0.726 3 H N 0.877 119.729 119.070 -0.365 0.000 2.505 3 H HA 0.786 5.318 4.556 -0.040 0.000 0.358 3 H C 0.540 175.765 175.328 -0.172 0.000 1.304 3 H CA 0.364 56.240 56.048 -0.286 0.000 1.393 3 H CB 1.802 31.321 29.762 -0.406 0.000 1.591 3 H HN 0.245 nan 8.280 nan 0.000 0.595 4 S N 0.112 115.839 115.700 0.044 0.000 2.615 4 S HA 0.479 4.926 4.470 -0.040 0.000 0.268 4 S C -0.990 173.655 174.600 0.075 0.000 1.146 4 S CA -1.069 57.160 58.200 0.048 0.000 0.818 4 S CB 2.226 65.436 63.200 0.015 0.000 1.111 4 S HN 0.619 nan 8.310 nan 0.000 0.465 5 M N 1.429 121.106 119.600 0.128 0.000 2.378 5 M HA 0.697 5.153 4.480 -0.040 0.000 0.289 5 M C -1.935 174.510 176.300 0.242 0.000 1.136 5 M CA -0.324 55.083 55.300 0.178 0.000 0.917 5 M CB 1.726 34.491 32.600 0.274 0.000 1.669 5 M HN 0.820 nan 8.290 nan 0.000 0.461 6 R N 2.991 123.631 120.500 0.234 0.000 2.771 6 R HA 0.506 4.822 4.340 -0.040 0.000 0.274 6 R C -2.151 174.346 176.300 0.329 0.000 0.987 6 R CA -0.601 55.703 56.100 0.341 0.000 0.908 6 R CB 1.898 32.384 30.300 0.310 0.000 1.213 6 R HN 0.767 nan 8.270 nan 0.000 0.468 7 Y N 1.118 121.723 120.300 0.509 0.000 2.338 7 Y HA 0.438 4.965 4.550 -0.038 0.000 0.333 7 Y C -0.521 175.739 175.900 0.600 0.000 0.968 7 Y CA -0.579 57.805 58.100 0.474 0.000 1.123 7 Y CB 1.447 40.100 38.460 0.321 0.000 1.165 7 Y HN 0.321 nan 8.280 nan 0.000 0.452 8 F N 3.029 123.179 119.950 0.334 0.000 2.361 8 F HA 0.399 4.904 4.527 -0.037 0.000 0.364 8 F C 0.089 175.997 175.800 0.180 0.000 1.117 8 F CA -1.480 56.665 58.000 0.242 0.000 1.071 8 F CB 0.958 40.117 39.000 0.265 0.000 1.188 8 F HN 0.411 nan 8.300 nan 0.000 0.464 9 E N 1.703 122.059 120.200 0.259 0.000 2.195 9 E HA 0.665 4.992 4.350 -0.040 0.000 0.271 9 E C -0.814 175.843 176.600 0.095 0.000 0.923 9 E CA -0.838 55.629 56.400 0.111 0.000 0.790 9 E CB 2.265 32.065 29.700 0.168 0.000 1.155 9 E HN 0.360 nan 8.360 nan 0.000 0.402 10 T N 0.898 115.411 114.554 -0.069 0.000 2.916 10 T HA 0.639 4.966 4.350 -0.040 0.000 0.298 10 T C -1.241 173.459 174.700 0.001 0.000 1.031 10 T CA -0.767 61.357 62.100 0.040 0.000 0.993 10 T CB 1.621 70.513 68.868 0.039 0.000 1.045 10 T HN 0.519 nan 8.240 nan 0.000 0.454 11 A N 2.264 125.199 122.820 0.193 0.000 2.381 11 A HA 0.784 5.081 4.320 -0.040 0.000 0.299 11 A C -1.046 176.677 177.584 0.231 0.000 1.049 11 A CA -0.677 51.511 52.037 0.251 0.000 0.715 11 A CB 1.147 20.415 19.000 0.446 0.000 1.222 11 A HN 0.686 nan 8.150 nan 0.000 0.428 12 V N 2.354 122.363 119.914 0.159 0.000 2.483 12 V HA 0.603 4.699 4.120 -0.040 0.000 0.297 12 V C 0.514 176.672 176.094 0.107 0.000 1.027 12 V CA -0.439 61.932 62.300 0.118 0.000 0.855 12 V CB 1.486 33.347 31.823 0.063 0.000 0.995 12 V HN 1.082 nan 8.190 nan 0.000 0.424 13 S N 5.472 121.241 115.700 0.114 0.000 2.610 13 S HA 0.784 5.231 4.470 -0.040 0.000 0.273 13 S C -0.250 174.371 174.600 0.036 0.000 1.274 13 S CA -0.843 57.416 58.200 0.098 0.000 1.023 13 S CB 1.178 64.470 63.200 0.154 0.000 0.962 13 S HN 0.880 nan 8.310 nan 0.000 0.523 14 R N 0.189 120.708 120.500 0.030 0.000 2.744 14 R HA 0.581 4.897 4.340 -0.040 0.000 0.279 14 R C -3.381 172.922 176.300 0.005 0.000 0.977 14 R CA -2.401 53.700 56.100 0.002 0.000 0.906 14 R CB -0.116 30.188 30.300 0.006 0.000 1.197 14 R HN 0.313 nan 8.270 nan 0.000 0.463 15 P HA 0.040 nan 4.420 nan 0.000 0.259 15 P C 0.112 177.417 177.300 0.008 0.000 1.163 15 P CA 1.592 64.690 63.100 -0.002 0.000 0.760 15 P CB 0.385 32.079 31.700 -0.011 0.000 0.762 16 G N 2.226 111.035 108.800 0.014 0.000 2.409 16 G HA2 -0.098 3.839 3.960 -0.040 0.000 0.421 16 G HA3 -0.098 3.839 3.960 -0.040 0.000 0.421 16 G C -0.775 174.137 174.900 0.020 0.000 1.259 16 G CA -0.566 44.543 45.100 0.015 0.000 1.011 16 G HN 0.546 nan 8.290 nan 0.000 0.497 17 L N 1.167 122.401 121.223 0.018 0.000 2.791 17 L HA 0.417 4.733 4.340 -0.040 0.000 0.239 17 L C 1.125 178.007 176.870 0.021 0.000 1.203 17 L CA 0.319 55.170 54.840 0.019 0.000 1.002 17 L CB -0.481 41.586 42.059 0.014 0.000 1.295 17 L HN 0.609 nan 8.230 nan 0.000 0.504 18 E N -0.227 119.986 120.200 0.023 0.000 2.152 18 E HA 0.110 4.436 4.350 -0.040 0.000 0.285 18 E C -0.259 176.362 176.600 0.035 0.000 1.043 18 E CA -0.497 55.917 56.400 0.025 0.000 0.839 18 E CB 0.674 30.386 29.700 0.020 0.000 1.069 18 E HN 0.262 nan 8.360 nan 0.000 0.399 19 E N 4.348 124.572 120.200 0.039 0.000 2.565 19 E HA -0.064 4.262 4.350 -0.040 0.000 0.268 19 E C -1.628 175.012 176.600 0.067 0.000 1.000 19 E CA -1.066 55.365 56.400 0.053 0.000 0.964 19 E CB 0.479 30.211 29.700 0.054 0.000 0.955 19 E HN 0.426 nan 8.360 nan 0.000 0.459 20 P HA -0.007 nan 4.420 nan 0.000 0.272 20 P C -0.900 176.471 177.300 0.118 0.000 1.230 20 P CA 0.089 63.253 63.100 0.105 0.000 0.788 20 P CB 0.558 32.342 31.700 0.141 0.000 0.949 21 R N 1.689 122.252 120.500 0.105 0.000 2.308 21 R HA 0.251 4.568 4.340 -0.040 0.000 0.305 21 R C -1.160 175.230 176.300 0.151 0.000 1.053 21 R CA -0.525 55.635 56.100 0.101 0.000 0.957 21 R CB 0.173 30.499 30.300 0.044 0.000 1.022 21 R HN 0.505 nan 8.270 nan 0.000 0.461 22 Y N 5.743 126.065 120.300 0.036 0.000 2.328 22 Y HA 0.476 5.004 4.550 -0.037 0.000 0.337 22 Y C -1.244 174.677 175.900 0.034 0.000 0.966 22 Y CA -0.949 57.152 58.100 0.001 0.000 1.136 22 Y CB 0.903 39.367 38.460 0.005 0.000 1.170 22 Y HN 0.499 nan 8.280 nan 0.000 0.470 23 I N 5.196 125.384 120.570 -0.637 0.000 2.498 23 I HA 0.372 4.518 4.170 -0.040 0.000 0.290 23 I C -0.716 174.995 176.117 -0.675 0.000 1.032 23 I CA -0.708 60.276 61.300 -0.527 0.000 1.073 23 I CB 2.024 39.889 38.000 -0.225 0.000 1.251 23 I HN 0.579 nan 8.210 nan 0.000 0.426 24 S N 5.388 120.785 115.700 -0.505 0.000 2.561 24 S HA 0.748 5.194 4.470 -0.040 0.000 0.303 24 S C -1.035 173.575 174.600 0.017 0.000 1.110 24 S CA -0.457 57.613 58.200 -0.218 0.000 1.034 24 S CB 1.349 64.454 63.200 -0.158 0.000 1.010 24 S HN 0.296 nan 8.310 nan 0.000 0.482 25 V N 3.754 123.741 119.914 0.122 0.000 2.588 25 V HA 0.775 4.871 4.120 -0.040 0.000 0.304 25 V C 0.751 176.783 176.094 -0.104 0.000 1.042 25 V CA -0.618 61.677 62.300 -0.009 0.000 0.877 25 V CB 1.723 33.500 31.823 -0.075 0.000 0.996 25 V HN 0.947 nan 8.190 nan 0.000 0.425 26 G N 2.536 111.088 108.800 -0.413 0.000 2.400 26 G HA2 0.699 4.636 3.960 -0.040 0.000 0.333 26 G HA3 0.699 4.636 3.960 -0.040 0.000 0.333 26 G C -1.764 172.859 174.900 -0.461 0.000 1.143 26 G CA -0.328 44.337 45.100 -0.726 0.000 0.914 26 G HN 0.477 nan 8.290 nan 0.000 0.480 27 Y N -0.481 119.822 120.300 0.005 0.000 2.524 27 Y HA 0.562 5.088 4.550 -0.040 0.000 0.347 27 Y C -0.274 175.593 175.900 -0.055 0.000 1.005 27 Y CA -0.931 57.200 58.100 0.051 0.000 1.025 27 Y CB 2.909 41.277 38.460 -0.155 0.000 1.275 27 Y HN 0.371 nan 8.280 nan 0.000 0.460 28 V N 2.151 122.098 119.914 0.056 0.000 2.482 28 V HA 0.277 4.373 4.120 -0.040 0.000 0.295 28 V C -0.984 175.160 176.094 0.083 0.000 1.026 28 V CA -1.175 61.098 62.300 -0.044 0.000 0.856 28 V CB 1.341 33.041 31.823 -0.205 0.000 1.001 28 V HN 0.909 nan 8.190 nan 0.000 0.424 29 D N 4.040 124.479 120.400 0.066 0.000 2.772 29 D HA -0.190 4.426 4.640 -0.040 0.000 0.233 29 D C 0.791 177.126 176.300 0.059 0.000 1.143 29 D CA 1.334 55.370 54.000 0.061 0.000 0.700 29 D CB -0.983 39.880 40.800 0.104 0.000 1.076 29 D HN 0.846 nan 8.370 nan 0.000 0.430 30 N N -2.331 116.400 118.700 0.052 0.000 2.850 30 N HA -0.216 4.501 4.740 -0.040 0.000 0.249 30 N C -0.131 175.506 175.510 0.211 0.000 1.060 30 N CA 1.045 54.105 53.050 0.016 0.000 0.825 30 N CB -0.476 37.969 38.487 -0.070 0.000 1.132 30 N HN 0.374 nan 8.380 nan 0.000 0.564 31 K N 2.138 122.720 120.400 0.303 0.000 2.274 31 K HA 0.239 4.536 4.320 -0.040 0.000 0.262 31 K C -0.245 176.517 176.600 0.270 0.000 0.961 31 K CA -0.246 56.239 56.287 0.330 0.000 0.833 31 K CB 1.206 33.903 32.500 0.328 0.000 1.102 31 K HN 0.184 nan 8.250 nan 0.000 0.436 32 E N 3.681 123.950 120.200 0.114 0.000 2.417 32 E HA -0.066 4.260 4.350 -0.040 0.000 0.261 32 E C 0.068 176.630 176.600 -0.064 0.000 1.000 32 E CA 0.158 56.402 56.400 -0.260 0.000 0.919 32 E CB 0.211 29.740 29.700 -0.286 0.000 0.955 32 E HN 0.508 nan 8.360 nan 0.000 0.455 33 F N 4.064 123.797 119.950 -0.362 0.000 2.789 33 F HA 0.251 4.753 4.527 -0.042 0.000 0.320 33 F C -0.578 175.048 175.800 -0.290 0.000 1.079 33 F CA -0.293 57.467 58.000 -0.401 0.000 1.205 33 F CB 0.172 38.871 39.000 -0.502 0.000 1.046 33 F HN 0.124 nan 8.300 nan 0.000 0.586 34 V N -0.621 118.825 119.914 -0.781 0.000 3.087 34 V HA 0.761 4.857 4.120 -0.040 0.000 0.306 34 V C -1.037 174.982 176.094 -0.126 0.000 1.187 34 V CA -1.188 60.839 62.300 -0.455 0.000 0.999 34 V CB 1.896 33.300 31.823 -0.697 0.000 1.049 34 V HN 0.440 nan 8.190 nan 0.000 0.431 35 R N 1.783 122.379 120.500 0.161 0.000 2.643 35 R HA 0.755 5.071 4.340 -0.040 0.000 0.269 35 R C -2.543 173.739 176.300 -0.029 0.000 1.037 35 R CA -0.517 55.620 56.100 0.060 0.000 0.894 35 R CB 2.368 32.621 30.300 -0.079 0.000 1.238 35 R HN 0.949 nan 8.270 nan 0.000 0.459 36 F N 2.758 122.446 119.950 -0.436 0.000 2.581 36 F HA 0.514 5.018 4.527 -0.038 0.000 0.311 36 F C -1.691 173.879 175.800 -0.383 0.000 1.113 36 F CA -0.555 57.100 58.000 -0.575 0.000 0.935 36 F CB 2.115 40.453 39.000 -1.104 0.000 1.232 36 F HN 0.473 nan 8.300 nan 0.000 0.445 37 D N 2.373 122.190 120.400 -0.973 0.000 2.964 37 D HA 0.185 4.801 4.640 -0.040 0.000 0.234 37 D C 0.131 176.012 176.300 -0.697 0.000 1.223 37 D CA -0.000 53.653 54.000 -0.579 0.000 0.889 37 D CB 2.412 42.996 40.800 -0.359 0.000 1.609 37 D HN 0.571 nan 8.370 nan 0.000 0.523 38 S N 2.324 117.879 115.700 -0.240 0.000 2.489 38 S HA -0.083 4.363 4.470 -0.040 0.000 0.228 38 S C 1.061 175.607 174.600 -0.090 0.000 0.995 38 S CA 0.669 58.832 58.200 -0.062 0.000 0.934 38 S CB 0.228 63.547 63.200 0.198 0.000 0.771 38 S HN 0.350 nan 8.310 nan 0.000 0.522 39 D N 2.439 122.771 120.400 -0.113 0.000 2.194 39 D HA 0.325 4.941 4.640 -0.040 0.000 0.204 39 D C 1.163 177.397 176.300 -0.110 0.000 0.964 39 D CA 0.860 54.809 54.000 -0.085 0.000 0.846 39 D CB -0.451 40.305 40.800 -0.074 0.000 0.962 39 D HN 0.619 nan 8.370 nan 0.000 0.490 40 A N 1.164 123.882 122.820 -0.171 0.000 2.577 40 A HA -0.054 4.243 4.320 -0.040 0.000 0.233 40 A C 1.472 178.981 177.584 -0.124 0.000 1.076 40 A CA 0.459 52.397 52.037 -0.165 0.000 0.767 40 A CB 0.052 18.910 19.000 -0.236 0.000 1.017 40 A HN 0.333 nan 8.150 nan 0.000 0.511 41 E N 1.329 121.469 120.200 -0.100 0.000 2.002 41 E HA -0.206 4.121 4.350 -0.040 0.000 0.213 41 E C -0.115 176.445 176.600 -0.066 0.000 1.024 41 E CA 1.224 57.582 56.400 -0.071 0.000 0.876 41 E CB -0.325 29.337 29.700 -0.063 0.000 0.799 41 E HN 0.613 nan 8.360 nan 0.000 0.497 42 N N 2.555 121.213 118.700 -0.070 0.000 2.589 42 N HA 0.252 4.969 4.740 -0.040 0.000 0.232 42 N C -2.548 172.911 175.510 -0.084 0.000 1.015 42 N CA -1.407 51.613 53.050 -0.051 0.000 0.931 42 N CB 1.423 39.892 38.487 -0.030 0.000 1.150 42 N HN 0.062 nan 8.380 nan 0.000 0.512 43 P HA 0.119 nan 4.420 nan 0.000 0.265 43 P C -0.335 176.935 177.300 -0.049 0.000 1.222 43 P CA 0.395 63.355 63.100 -0.234 0.000 0.767 43 P CB 0.635 32.221 31.700 -0.190 0.000 0.801 44 R N 2.182 122.622 120.500 -0.101 0.000 2.734 44 R HA 0.372 4.688 4.340 -0.040 0.000 0.271 44 R C -1.042 175.414 176.300 0.261 0.000 1.021 44 R CA -0.962 55.253 56.100 0.191 0.000 0.893 44 R CB 0.908 31.283 30.300 0.126 0.000 1.244 44 R HN 0.255 nan 8.270 nan 0.000 0.464 45 Y N 1.432 121.988 120.300 0.427 0.000 2.346 45 Y HA 0.113 4.638 4.550 -0.042 0.000 0.330 45 Y C 0.354 176.413 175.900 0.265 0.000 1.178 45 Y CA 0.725 59.088 58.100 0.438 0.000 1.331 45 Y CB 0.841 39.574 38.460 0.456 0.000 1.253 45 Y HN 0.280 nan 8.280 nan 0.000 0.529 46 E N 5.485 125.893 120.200 0.346 0.000 2.288 46 E HA 0.347 4.673 4.350 -0.040 0.000 0.268 46 E C -2.697 173.843 176.600 -0.101 0.000 0.885 46 E CA -2.236 54.109 56.400 -0.091 0.000 0.767 46 E CB 1.775 31.395 29.700 -0.134 0.000 1.220 46 E HN 0.348 nan 8.360 nan 0.000 0.427 47 P HA 0.206 nan 4.420 nan 0.000 0.271 47 P C 0.311 177.511 177.300 -0.167 0.000 1.218 47 P CA -0.157 62.835 63.100 -0.181 0.000 0.780 47 P CB 0.786 32.315 31.700 -0.285 0.000 0.901 48 R N 0.605 120.997 120.500 -0.181 0.000 2.539 48 R HA 0.475 4.791 4.340 -0.040 0.000 0.342 48 R C -0.414 175.754 176.300 -0.219 0.000 0.941 48 R CA -0.073 55.914 56.100 -0.188 0.000 1.146 48 R CB 0.859 31.047 30.300 -0.186 0.000 1.541 48 R HN 0.495 nan 8.270 nan 0.000 0.525 49 A N 1.546 124.168 122.820 -0.330 0.000 2.422 49 A HA 0.550 4.846 4.320 -0.040 0.000 0.302 49 A C -2.067 175.258 177.584 -0.432 0.000 1.041 49 A CA -1.200 50.557 52.037 -0.467 0.000 0.708 49 A CB 1.812 20.242 19.000 -0.950 0.000 1.257 49 A HN -0.183 nan 8.150 nan 0.000 0.414 50 P HA -0.169 nan 4.420 nan 0.000 0.217 50 P C 1.135 178.445 177.300 0.016 0.000 1.148 50 P CA 1.508 64.563 63.100 -0.075 0.000 0.828 50 P CB -0.149 31.559 31.700 0.013 0.000 0.783 51 W N -1.739 119.609 121.300 0.080 0.000 2.961 51 W HA 0.162 4.800 4.660 -0.036 0.000 0.240 51 W C 0.879 177.479 176.519 0.135 0.000 1.305 51 W CA -0.188 57.214 57.345 0.093 0.000 1.465 51 W CB -1.173 28.336 29.460 0.082 0.000 1.135 51 W HN -0.128 nan 8.180 nan 0.000 0.688 52 M N 1.123 120.734 119.600 0.019 0.000 2.465 52 M HA 0.042 4.498 4.480 -0.040 0.000 0.249 52 M C 1.412 177.890 176.300 0.296 0.000 1.130 52 M CA 0.651 56.043 55.300 0.153 0.000 1.067 52 M CB -0.589 32.027 32.600 0.027 0.000 1.394 52 M HN 0.107 nan 8.290 nan 0.000 0.483 53 E N 0.178 120.488 120.200 0.183 0.000 2.409 53 E HA -0.172 4.155 4.350 -0.040 0.000 0.198 53 E C 1.706 178.436 176.600 0.217 0.000 1.024 53 E CA 0.550 57.052 56.400 0.169 0.000 0.861 53 E CB -0.020 29.715 29.700 0.058 0.000 0.788 53 E HN 0.599 nan 8.360 nan 0.000 0.521 54 Q N 0.885 120.815 119.800 0.217 0.000 2.050 54 Q HA -0.112 4.205 4.340 -0.040 0.000 0.202 54 Q C 0.362 176.472 176.000 0.184 0.000 0.980 54 Q CA 0.717 56.629 55.803 0.181 0.000 0.840 54 Q CB -0.009 28.834 28.738 0.175 0.000 0.898 54 Q HN 0.221 nan 8.270 nan 0.000 0.424 55 E N 1.225 121.527 120.200 0.169 0.000 2.529 55 E HA 0.012 4.338 4.350 -0.040 0.000 0.259 55 E C 0.271 177.052 176.600 0.302 0.000 0.966 55 E CA 0.410 56.852 56.400 0.071 0.000 0.937 55 E CB 0.186 29.584 29.700 -0.503 0.000 0.923 55 E HN 0.256 nan 8.360 nan 0.000 0.468 56 G N 3.684 112.624 108.800 0.234 0.000 2.570 56 G HA2 0.119 4.055 3.960 -0.040 0.000 0.276 56 G HA3 0.119 4.055 3.960 -0.040 0.000 0.276 56 G C -1.484 173.653 174.900 0.396 0.000 1.346 56 G CA -0.833 44.433 45.100 0.276 0.000 1.034 56 G HN 0.296 nan 8.290 nan 0.000 0.512 57 P HA -0.078 nan 4.420 nan 0.000 0.215 57 P C 1.531 179.005 177.300 0.291 0.000 1.157 57 P CA 1.445 64.740 63.100 0.326 0.000 0.868 57 P CB 0.140 31.959 31.700 0.200 0.000 0.788 58 E N -1.245 119.080 120.200 0.208 0.000 2.086 58 E HA -0.261 4.065 4.350 -0.040 0.000 0.205 58 E C 2.014 178.688 176.600 0.123 0.000 1.027 58 E CA 1.493 57.984 56.400 0.152 0.000 0.830 58 E CB -1.674 28.108 29.700 0.137 0.000 0.751 58 E HN 0.377 nan 8.360 nan 0.000 0.456 59 Y N -0.408 119.882 120.300 -0.016 0.000 2.128 59 Y HA -0.261 4.265 4.550 -0.040 0.000 0.284 59 Y C 1.869 177.592 175.900 -0.295 0.000 1.154 59 Y CA 1.808 59.786 58.100 -0.202 0.000 1.149 59 Y CB -0.552 37.715 38.460 -0.320 0.000 0.976 59 Y HN 0.091 nan 8.280 nan 0.000 0.505 60 W N 0.444 121.890 121.300 0.243 0.000 2.402 60 W HA -0.091 4.548 4.660 -0.036 0.000 0.286 60 W C 2.449 178.999 176.519 0.052 0.000 1.221 60 W CA 1.236 58.666 57.345 0.143 0.000 1.257 60 W CB -0.456 29.130 29.460 0.209 0.000 1.120 60 W HN 0.132 nan 8.180 nan 0.000 0.551 61 E N 1.030 121.359 120.200 0.216 0.000 2.047 61 E HA -0.199 4.127 4.350 -0.040 0.000 0.191 61 E C 2.149 178.770 176.600 0.034 0.000 0.987 61 E CA 1.521 58.002 56.400 0.136 0.000 0.799 61 E CB -0.330 29.439 29.700 0.114 0.000 0.752 61 E HN 0.116 nan 8.360 nan 0.000 0.449 62 R N 0.050 120.512 120.500 -0.063 0.000 2.080 62 R HA -0.144 4.172 4.340 -0.040 0.000 0.236 62 R C 2.091 178.270 176.300 -0.201 0.000 1.137 62 R CA 1.678 57.693 56.100 -0.141 0.000 0.943 62 R CB -0.139 30.036 30.300 -0.208 0.000 0.846 62 R HN 0.158 nan 8.270 nan 0.000 0.431 63 E N -0.264 119.733 120.200 -0.339 0.000 2.110 63 E HA -0.142 4.184 4.350 -0.040 0.000 0.193 63 E C 1.942 178.588 176.600 0.077 0.000 0.988 63 E CA 1.744 57.949 56.400 -0.326 0.000 0.804 63 E CB -0.328 28.959 29.700 -0.689 0.000 0.745 63 E HN 0.410 nan 8.360 nan 0.000 0.458 64 T N 1.804 116.461 114.554 0.170 0.000 2.788 64 T HA -0.132 4.194 4.350 -0.040 0.000 0.268 64 T C 1.795 176.517 174.700 0.037 0.000 1.044 64 T CA 0.970 63.204 62.100 0.223 0.000 1.139 64 T CB -0.003 69.032 68.868 0.279 0.000 0.867 64 T HN 0.056 nan 8.240 nan 0.000 0.454 65 Q N 1.494 121.299 119.800 0.007 0.000 1.993 65 Q HA -0.008 4.308 4.340 -0.040 0.000 0.202 65 Q C 2.406 178.354 176.000 -0.087 0.000 0.984 65 Q CA 1.395 57.179 55.803 -0.031 0.000 0.837 65 Q CB -0.428 28.295 28.738 -0.026 0.000 0.902 65 Q HN 0.521 nan 8.270 nan 0.000 0.423 66 K N 0.598 120.933 120.400 -0.108 0.000 2.089 66 K HA -0.185 4.111 4.320 -0.040 0.000 0.210 66 K C 2.043 178.542 176.600 -0.168 0.000 1.048 66 K CA 1.535 57.740 56.287 -0.137 0.000 0.926 66 K CB -0.299 32.094 32.500 -0.178 0.000 0.714 66 K HN 0.197 nan 8.250 nan 0.000 0.448 67 A N 1.576 124.271 122.820 -0.209 0.000 1.972 67 A HA -0.179 4.118 4.320 -0.040 0.000 0.219 67 A C 1.884 179.170 177.584 -0.498 0.000 1.169 67 A CA 1.450 53.235 52.037 -0.421 0.000 0.635 67 A CB -0.238 18.179 19.000 -0.973 0.000 0.810 67 A HN 0.217 nan 8.150 nan 0.000 0.446 68 K N -0.853 119.351 120.400 -0.328 0.000 2.155 68 K HA -0.043 4.253 4.320 -0.040 0.000 0.203 68 K C 2.076 178.588 176.600 -0.146 0.000 1.052 68 K CA 0.809 56.989 56.287 -0.179 0.000 0.948 68 K CB -0.271 32.204 32.500 -0.042 0.000 0.728 68 K HN 0.471 nan 8.250 nan 0.000 0.448 69 G N 0.954 109.676 108.800 -0.131 0.000 2.402 69 G HA2 -0.230 3.706 3.960 -0.040 0.000 0.216 69 G HA3 -0.230 3.706 3.960 -0.040 0.000 0.216 69 G C 1.385 176.249 174.900 -0.061 0.000 1.162 69 G CA 0.237 45.297 45.100 -0.067 0.000 0.777 69 G HN 0.141 nan 8.290 nan 0.000 0.539 70 Q N 0.297 119.994 119.800 -0.172 0.000 2.061 70 Q HA -0.146 4.171 4.340 -0.040 0.000 0.204 70 Q C 2.347 178.170 176.000 -0.294 0.000 0.984 70 Q CA 1.583 57.282 55.803 -0.174 0.000 0.846 70 Q CB -0.488 28.075 28.738 -0.292 0.000 0.902 70 Q HN 0.758 nan 8.270 nan 0.000 0.421 71 E N 0.086 119.842 120.200 -0.741 0.000 2.085 71 E HA -0.228 4.098 4.350 -0.040 0.000 0.194 71 E C 1.859 178.410 176.600 -0.081 0.000 0.994 71 E CA 1.031 57.055 56.400 -0.626 0.000 0.801 71 E CB 0.266 29.769 29.700 -0.328 0.000 0.743 71 E HN 0.249 nan 8.360 nan 0.000 0.453 72 Q N -0.365 119.428 119.800 -0.012 0.000 2.079 72 Q HA -0.171 4.146 4.340 -0.040 0.000 0.200 72 Q C 1.758 177.845 176.000 0.145 0.000 0.974 72 Q CA 1.398 57.237 55.803 0.060 0.000 0.840 72 Q CB -0.767 27.994 28.738 0.039 0.000 0.898 72 Q HN 0.506 nan 8.270 nan 0.000 0.430 73 W N 0.535 121.839 121.300 0.007 0.000 2.338 73 W HA -0.231 4.405 4.660 -0.039 0.000 0.304 73 W C 1.607 178.153 176.519 0.046 0.000 1.212 73 W CA 1.337 58.696 57.345 0.024 0.000 1.264 73 W CB -0.275 29.215 29.460 0.049 0.000 1.142 73 W HN 0.048 nan 8.180 nan 0.000 0.512 74 F N 0.186 120.356 119.950 0.367 0.000 2.293 74 F HA -0.052 4.453 4.527 -0.038 0.000 0.300 74 F C 2.650 178.475 175.800 0.042 0.000 1.086 74 F CA 1.796 59.961 58.000 0.274 0.000 1.375 74 F CB -1.068 38.125 39.000 0.322 0.000 1.045 74 F HN -0.171 nan 8.300 nan 0.000 0.516 75 R N 0.341 120.953 120.500 0.185 0.000 2.070 75 R HA -0.149 4.167 4.340 -0.040 0.000 0.232 75 R C 2.193 178.463 176.300 -0.051 0.000 1.138 75 R CA 1.926 58.068 56.100 0.071 0.000 0.936 75 R CB -0.673 29.657 30.300 0.051 0.000 0.839 75 R HN 0.131 nan 8.270 nan 0.000 0.429 76 V N 0.527 120.366 119.914 -0.126 0.000 2.233 76 V HA -0.278 3.818 4.120 -0.040 0.000 0.247 76 V C 2.343 178.218 176.094 -0.365 0.000 1.050 76 V CA 2.270 64.430 62.300 -0.235 0.000 1.010 76 V CB -0.606 31.049 31.823 -0.279 0.000 0.637 76 V HN 0.412 nan 8.190 nan 0.000 0.444 77 S N -0.123 115.237 115.700 -0.567 0.000 2.387 77 S HA -0.211 4.235 4.470 -0.040 0.000 0.230 77 S C 1.853 176.149 174.600 -0.505 0.000 1.035 77 S CA 1.563 59.340 58.200 -0.705 0.000 1.014 77 S CB -0.471 62.059 63.200 -1.116 0.000 0.836 77 S HN 0.352 nan 8.310 nan 0.000 0.466 78 L N 1.593 122.640 121.223 -0.293 0.000 2.131 78 L HA 0.025 4.342 4.340 -0.040 0.000 0.210 78 L C 2.357 179.099 176.870 -0.214 0.000 1.092 78 L CA 1.558 56.297 54.840 -0.168 0.000 0.759 78 L CB -0.593 41.481 42.059 0.024 0.000 0.903 78 L HN 0.194 nan 8.230 nan 0.000 0.435 79 R N -0.890 119.477 120.500 -0.221 0.000 2.075 79 R HA -0.099 4.217 4.340 -0.040 0.000 0.226 79 R C 1.942 178.058 176.300 -0.307 0.000 1.114 79 R CA 1.122 57.102 56.100 -0.200 0.000 0.972 79 R CB -0.038 30.170 30.300 -0.153 0.000 0.869 79 R HN 0.415 nan 8.270 nan 0.000 0.437 80 N N 1.098 119.538 118.700 -0.433 0.000 2.104 80 N HA -0.180 4.536 4.740 -0.040 0.000 0.190 80 N C 1.885 176.811 175.510 -0.973 0.000 1.024 80 N CA 1.104 53.768 53.050 -0.645 0.000 0.853 80 N CB -0.338 37.713 38.487 -0.727 0.000 1.008 80 N HN 0.231 nan 8.380 nan 0.000 0.424 81 L N 0.081 120.776 121.223 -0.881 0.000 2.083 81 L HA -0.140 4.176 4.340 -0.040 0.000 0.209 81 L C 2.019 178.658 176.870 -0.385 0.000 1.083 81 L CA 0.480 54.830 54.840 -0.817 0.000 0.752 81 L CB -0.370 41.048 42.059 -1.069 0.000 0.899 81 L HN 0.112 nan 8.230 nan 0.000 0.433 82 L N 0.120 121.154 121.223 -0.316 0.000 2.051 82 L HA -0.192 4.125 4.340 -0.040 0.000 0.214 82 L C 2.433 179.259 176.870 -0.074 0.000 1.076 82 L CA 2.202 56.941 54.840 -0.170 0.000 0.758 82 L CB -1.607 40.366 42.059 -0.144 0.000 0.890 82 L HN 0.250 nan 8.230 nan 0.000 0.433 83 G N -2.290 106.443 108.800 -0.111 0.000 2.424 83 G HA2 -0.271 3.665 3.960 -0.040 0.000 0.214 83 G HA3 -0.271 3.665 3.960 -0.040 0.000 0.214 83 G C 1.409 176.362 174.900 0.089 0.000 1.202 83 G CA 0.565 45.659 45.100 -0.009 0.000 0.793 83 G HN 0.289 nan 8.290 nan 0.000 0.534 84 Y N 0.279 120.481 120.300 -0.164 0.000 2.133 84 Y HA -0.199 4.327 4.550 -0.039 0.000 0.279 84 Y C 2.312 177.984 175.900 -0.380 0.000 1.209 84 Y CA 0.766 58.691 58.100 -0.292 0.000 1.152 84 Y CB -1.107 37.137 38.460 -0.360 0.000 0.961 84 Y HN 0.371 nan 8.280 nan 0.000 0.512 85 Y N -0.724 119.631 120.300 0.093 0.000 2.458 85 Y HA 0.169 4.695 4.550 -0.039 0.000 0.256 85 Y C 0.477 176.405 175.900 0.047 0.000 1.159 85 Y CA -0.276 57.869 58.100 0.076 0.000 1.261 85 Y CB -0.093 38.437 38.460 0.118 0.000 1.119 85 Y HN 0.079 nan 8.280 nan 0.000 0.524 86 N N 1.792 120.565 118.700 0.122 0.000 2.771 86 N HA -0.204 4.512 4.740 -0.040 0.000 0.249 86 N C -0.957 174.606 175.510 0.089 0.000 1.069 86 N CA 0.597 53.695 53.050 0.079 0.000 0.688 86 N CB -1.284 37.242 38.487 0.065 0.000 0.928 86 N HN 0.528 nan 8.380 nan 0.000 0.551 87 Q N 0.036 119.880 119.800 0.073 0.000 2.312 87 Q HA 0.439 4.756 4.340 -0.040 0.000 0.263 87 Q C -0.124 175.914 176.000 0.062 0.000 0.995 87 Q CA -0.545 55.302 55.803 0.074 0.000 0.853 87 Q CB 1.425 30.172 28.738 0.015 0.000 1.300 87 Q HN 0.160 nan 8.270 nan 0.000 0.448 88 S N 1.131 116.884 115.700 0.088 0.000 2.568 88 S HA 0.047 4.493 4.470 -0.040 0.000 0.282 88 S C 0.880 175.535 174.600 0.091 0.000 1.338 88 S CA -0.074 58.170 58.200 0.073 0.000 1.045 88 S CB 0.886 64.127 63.200 0.068 0.000 0.873 88 S HN 0.792 nan 8.310 nan 0.000 0.516 89 A N 1.830 124.685 122.820 0.059 0.000 2.264 89 A HA 0.285 4.581 4.320 -0.040 0.000 0.207 89 A C 1.298 178.926 177.584 0.074 0.000 1.196 89 A CA 0.565 52.638 52.037 0.059 0.000 0.778 89 A CB -0.602 18.416 19.000 0.029 0.000 0.779 89 A HN 0.922 nan 8.150 nan 0.000 0.483 90 G N -0.891 107.957 108.800 0.080 0.000 4.828 90 G HA2 0.495 4.432 3.960 -0.040 0.000 0.294 90 G HA3 0.495 4.432 3.960 -0.040 0.000 0.294 90 G C 0.253 175.180 174.900 0.044 0.000 1.288 90 G CA 0.442 45.576 45.100 0.057 0.000 0.987 90 G HN 0.630 nan 8.290 nan 0.000 0.587 91 G N -0.150 108.687 108.800 0.063 0.000 3.175 91 G HA2 0.571 4.507 3.960 -0.040 0.000 0.255 91 G HA3 0.571 4.507 3.960 -0.040 0.000 0.255 91 G C -0.702 174.045 174.900 -0.254 0.000 1.352 91 G CA -0.517 44.539 45.100 -0.074 0.000 1.037 91 G HN 0.220 nan 8.290 nan 0.000 0.556 92 S N 0.519 115.929 115.700 -0.485 0.000 2.438 92 S HA 0.601 5.048 4.470 -0.040 0.000 0.316 92 S C -0.996 173.147 174.600 -0.762 0.000 1.084 92 S CA -0.575 57.367 58.200 -0.431 0.000 1.107 92 S CB 0.651 63.710 63.200 -0.235 0.000 0.981 92 S HN 0.493 nan 8.310 nan 0.000 0.466 93 H N 1.015 120.075 119.070 -0.017 0.000 2.865 93 H HA 0.581 5.114 4.556 -0.039 0.000 0.372 93 H C -0.688 174.624 175.328 -0.027 0.000 1.173 93 H CA -0.666 55.345 56.048 -0.061 0.000 1.147 93 H CB 2.021 31.801 29.762 0.029 0.000 1.805 93 H HN 0.435 nan 8.280 nan 0.000 0.553 94 T N 2.434 116.994 114.554 0.010 0.000 2.879 94 T HA 0.330 4.657 4.350 -0.040 0.000 0.290 94 T C -0.629 174.170 174.700 0.165 0.000 0.993 94 T CA -0.627 61.516 62.100 0.072 0.000 0.975 94 T CB 1.432 70.305 68.868 0.008 0.000 0.981 94 T HN 0.227 nan 8.240 nan 0.000 0.439 95 L N 3.528 124.953 121.223 0.337 0.000 2.356 95 L HA 0.622 4.938 4.340 -0.040 0.000 0.277 95 L C -0.794 176.389 176.870 0.523 0.000 0.996 95 L CA -0.124 54.991 54.840 0.458 0.000 0.822 95 L CB 1.641 43.986 42.059 0.476 0.000 1.256 95 L HN 0.643 nan 8.230 nan 0.000 0.413 96 Q N 3.510 123.586 119.800 0.460 0.000 2.387 96 Q HA 0.616 4.932 4.340 -0.040 0.000 0.273 96 Q C -1.547 174.694 176.000 0.400 0.000 1.089 96 Q CA -0.706 55.338 55.803 0.403 0.000 0.824 96 Q CB 2.763 31.619 28.738 0.196 0.000 1.367 96 Q HN 0.665 nan 8.270 nan 0.000 0.443 97 Q N 1.796 121.754 119.800 0.264 0.000 2.379 97 Q HA 0.620 4.937 4.340 -0.040 0.000 0.278 97 Q C -1.789 174.126 176.000 -0.141 0.000 1.068 97 Q CA -0.524 55.236 55.803 -0.071 0.000 0.816 97 Q CB 2.003 30.728 28.738 -0.022 0.000 1.387 97 Q HN 0.648 nan 8.270 nan 0.000 0.413 98 M N 2.453 121.892 119.600 -0.268 0.000 2.327 98 M HA 0.461 4.918 4.480 -0.040 0.000 0.298 98 M C -1.278 174.988 176.300 -0.055 0.000 1.065 98 M CA -0.608 54.561 55.300 -0.219 0.000 0.916 98 M CB 2.449 34.784 32.600 -0.441 0.000 1.630 98 M HN 0.813 nan 8.290 nan 0.000 0.442 99 S N 1.377 117.165 115.700 0.146 0.000 2.588 99 S HA 1.055 5.501 4.470 -0.040 0.000 0.275 99 S C -0.535 174.294 174.600 0.382 0.000 1.130 99 S CA -0.426 57.909 58.200 0.226 0.000 0.855 99 S CB 2.638 65.947 63.200 0.182 0.000 1.116 99 S HN 1.150 nan 8.310 nan 0.000 0.472 100 G N -0.580 108.465 108.800 0.409 0.000 2.341 100 G HA2 0.470 4.407 3.960 -0.040 0.000 0.293 100 G HA3 0.470 4.407 3.960 -0.040 0.000 0.293 100 G C -0.969 174.151 174.900 0.367 0.000 1.298 100 G CA -0.133 45.212 45.100 0.407 0.000 0.868 100 G HN 2.039 nan 8.290 nan 0.000 0.540 101 c N -0.931 117.844 118.600 0.292 0.000 2.898 101 c HA 0.910 5.456 4.570 -0.040 0.000 0.304 101 c C -1.253 172.963 174.090 0.210 0.000 1.237 101 c CA -1.245 55.234 56.329 0.250 0.000 1.529 101 c CB 1.799 44.391 42.510 0.137 0.000 2.021 101 c HN 0.746 nan 8.230 nan 0.000 0.474 102 D N 1.298 121.822 120.400 0.206 0.000 2.350 102 D HA 0.704 5.320 4.640 -0.040 0.000 0.245 102 D C -0.697 175.637 176.300 0.057 0.000 1.036 102 D CA -0.078 53.997 54.000 0.125 0.000 0.848 102 D CB 1.924 42.826 40.800 0.169 0.000 1.307 102 D HN 0.617 nan 8.370 nan 0.000 0.469 103 L N 1.094 122.308 121.223 -0.015 0.000 2.329 103 L HA 0.621 4.937 4.340 -0.040 0.000 0.279 103 L C 1.167 177.960 176.870 -0.127 0.000 1.014 103 L CA -0.882 53.926 54.840 -0.052 0.000 0.814 103 L CB 1.904 43.903 42.059 -0.101 0.000 1.257 103 L HN 0.318 nan 8.230 nan 0.000 0.424 104 G N 0.471 109.223 108.800 -0.079 0.000 2.525 104 G HA2 0.227 4.163 3.960 -0.040 0.000 0.287 104 G HA3 0.227 4.163 3.960 -0.040 0.000 0.287 104 G C 0.806 175.622 174.900 -0.139 0.000 1.350 104 G CA -0.240 44.806 45.100 -0.091 0.000 1.039 104 G HN 0.648 nan 8.290 nan 0.000 0.513 105 S N 0.634 116.286 115.700 -0.080 0.000 2.389 105 S HA -0.211 4.236 4.470 -0.040 0.000 0.231 105 S C 1.882 176.558 174.600 0.127 0.000 1.052 105 S CA 2.043 60.226 58.200 -0.029 0.000 1.053 105 S CB -0.318 62.891 63.200 0.016 0.000 0.886 105 S HN 0.807 nan 8.310 nan 0.000 0.456 106 D N -1.285 119.211 120.400 0.161 0.000 2.363 106 D HA -0.089 4.528 4.640 -0.040 0.000 0.226 106 D C -0.012 176.595 176.300 0.513 0.000 1.020 106 D CA 0.044 54.225 54.000 0.303 0.000 0.892 106 D CB -0.641 40.258 40.800 0.165 0.000 0.900 106 D HN 0.562 nan 8.370 nan 0.000 0.531 107 W N 0.091 121.428 121.300 0.061 0.000 2.829 107 W HA -0.228 4.408 4.660 -0.040 0.000 0.293 107 W C -0.011 176.608 176.519 0.167 0.000 1.133 107 W CA -0.233 57.168 57.345 0.093 0.000 0.572 107 W CB -2.445 27.078 29.460 0.105 0.000 2.175 107 W HN -0.009 nan 8.180 nan 0.000 1.311 108 R N 0.393 121.038 120.500 0.241 0.000 2.573 108 R HA 0.570 4.886 4.340 -0.040 0.000 0.272 108 R C 0.186 176.549 176.300 0.106 0.000 1.009 108 R CA -1.487 54.711 56.100 0.164 0.000 1.059 108 R CB 0.766 31.129 30.300 0.106 0.000 1.112 108 R HN -0.105 nan 8.270 nan 0.000 0.517 109 L N 2.853 124.125 121.223 0.082 0.000 2.559 109 L HA -0.083 4.233 4.340 -0.040 0.000 0.274 109 L C 0.453 177.341 176.870 0.030 0.000 1.205 109 L CA 0.709 55.581 54.840 0.054 0.000 0.907 109 L CB 0.406 42.484 42.059 0.032 0.000 1.153 109 L HN 0.609 nan 8.230 nan 0.000 0.490 110 L N 5.064 126.301 121.223 0.024 0.000 2.500 110 L HA 0.347 4.663 4.340 -0.040 0.000 0.219 110 L C 0.444 177.306 176.870 -0.014 0.000 1.057 110 L CA 0.640 55.484 54.840 0.007 0.000 0.854 110 L CB -0.145 41.918 42.059 0.007 0.000 1.078 110 L HN 0.900 nan 8.230 nan 0.000 0.480 111 R N -1.061 119.433 120.500 -0.009 0.000 2.728 111 R HA 0.451 4.767 4.340 -0.040 0.000 0.259 111 R C -1.171 175.079 176.300 -0.084 0.000 1.057 111 R CA -0.068 55.969 56.100 -0.106 0.000 0.908 111 R CB 1.178 31.358 30.300 -0.201 0.000 1.259 111 R HN 0.094 nan 8.270 nan 0.000 0.472 112 G N 1.765 110.452 108.800 -0.187 0.000 2.454 112 G HA2 0.661 4.598 3.960 -0.040 0.000 0.329 112 G HA3 0.661 4.598 3.960 -0.040 0.000 0.329 112 G C -1.795 172.973 174.900 -0.220 0.000 1.177 112 G CA -0.326 44.745 45.100 -0.049 0.000 0.951 112 G HN 0.346 nan 8.290 nan 0.000 0.485 113 Y N -0.362 119.972 120.300 0.057 0.000 2.512 113 Y HA 0.696 5.223 4.550 -0.038 0.000 0.348 113 Y C -0.295 175.620 175.900 0.025 0.000 0.990 113 Y CA -1.202 56.922 58.100 0.039 0.000 1.033 113 Y CB 2.845 41.339 38.460 0.058 0.000 1.259 113 Y HN 0.403 nan 8.280 nan 0.000 0.461 114 L N 4.386 125.686 121.223 0.128 0.000 2.845 114 L HA 0.307 4.623 4.340 -0.040 0.000 0.253 114 L C -1.824 175.056 176.870 0.016 0.000 0.959 114 L CA -0.197 54.634 54.840 -0.015 0.000 1.001 114 L CB 1.287 43.277 42.059 -0.114 0.000 1.374 114 L HN 1.006 nan 8.230 nan 0.000 0.469 115 Q N 2.853 122.586 119.800 -0.112 0.000 2.495 115 Q HA 0.758 5.074 4.340 -0.040 0.000 0.287 115 Q C -1.794 174.041 176.000 -0.274 0.000 1.078 115 Q CA -0.869 54.932 55.803 -0.002 0.000 0.793 115 Q CB 2.937 31.730 28.738 0.091 0.000 1.459 115 Q HN 0.369 nan 8.270 nan 0.000 0.422 116 F N -0.350 119.758 119.950 0.264 0.000 2.599 116 F HA 0.856 5.359 4.527 -0.039 0.000 0.311 116 F C -0.577 175.381 175.800 0.264 0.000 1.076 116 F CA -0.744 57.416 58.000 0.267 0.000 0.937 116 F CB 2.627 41.824 39.000 0.328 0.000 1.282 116 F HN 0.824 nan 8.300 nan 0.000 0.460 117 A N 1.370 124.448 122.820 0.429 0.000 2.498 117 A HA 0.789 5.086 4.320 -0.040 0.000 0.298 117 A C -2.490 175.294 177.584 0.334 0.000 1.075 117 A CA -0.663 51.573 52.037 0.333 0.000 0.714 117 A CB 1.656 20.777 19.000 0.201 0.000 1.299 117 A HN 0.719 nan 8.150 nan 0.000 0.407 118 Y N 0.654 121.014 120.300 0.101 0.000 2.421 118 Y HA 0.474 5.000 4.550 -0.039 0.000 0.339 118 Y C 0.190 176.079 175.900 -0.018 0.000 0.996 118 Y CA -0.660 57.433 58.100 -0.012 0.000 1.046 118 Y CB 1.482 39.836 38.460 -0.175 0.000 1.226 118 Y HN 0.901 nan 8.280 nan 0.000 0.445 119 E N 3.645 123.502 120.200 -0.571 0.000 2.660 119 E HA -0.246 4.080 4.350 -0.040 0.000 0.260 119 E C 1.040 177.549 176.600 -0.152 0.000 1.122 119 E CA 1.504 57.652 56.400 -0.420 0.000 0.755 119 E CB -1.645 27.741 29.700 -0.523 0.000 1.345 119 E HN 1.464 nan 8.360 nan 0.000 0.421 120 G N -0.418 108.347 108.800 -0.058 0.000 2.176 120 G HA2 -0.355 3.582 3.960 -0.040 0.000 0.253 120 G HA3 -0.355 3.582 3.960 -0.040 0.000 0.253 120 G C 0.231 175.153 174.900 0.036 0.000 0.979 120 G CA 0.523 45.622 45.100 -0.001 0.000 0.641 120 G HN 0.330 nan 8.290 nan 0.000 0.530 121 R N 0.258 120.798 120.500 0.067 0.000 2.740 121 R HA 0.455 4.771 4.340 -0.040 0.000 0.282 121 R C -0.974 175.436 176.300 0.183 0.000 0.969 121 R CA -1.124 55.041 56.100 0.108 0.000 0.918 121 R CB 1.138 31.500 30.300 0.102 0.000 1.175 121 R HN 0.078 nan 8.270 nan 0.000 0.464 122 D N 1.507 122.009 120.400 0.169 0.000 2.583 122 D HA -0.126 4.490 4.640 -0.040 0.000 0.232 122 D C -0.109 176.365 176.300 0.291 0.000 1.128 122 D CA 0.979 55.105 54.000 0.210 0.000 0.859 122 D CB 0.560 41.452 40.800 0.153 0.000 1.169 122 D HN 0.503 nan 8.370 nan 0.000 0.481 123 Y N 2.938 123.361 120.300 0.206 0.000 2.583 123 Y HA 0.364 4.890 4.550 -0.039 0.000 0.270 123 Y C 0.178 176.179 175.900 0.168 0.000 1.113 123 Y CA 0.042 58.260 58.100 0.197 0.000 1.307 123 Y CB 0.689 39.281 38.460 0.221 0.000 1.369 123 Y HN 0.418 nan 8.280 nan 0.000 0.506 124 I N 0.834 121.603 120.570 0.332 0.000 2.722 124 I HA 0.659 4.806 4.170 -0.040 0.000 0.292 124 I C -1.838 174.591 176.117 0.519 0.000 1.267 124 I CA -0.911 60.543 61.300 0.258 0.000 1.036 124 I CB 1.924 39.957 38.000 0.055 0.000 1.281 124 I HN 0.186 nan 8.210 nan 0.000 0.423 125 A N 6.347 129.462 122.820 0.491 0.000 2.435 125 A HA 0.730 5.026 4.320 -0.040 0.000 0.304 125 A C -1.692 176.160 177.584 0.447 0.000 1.064 125 A CA -0.565 51.744 52.037 0.454 0.000 0.727 125 A CB 1.710 20.862 19.000 0.253 0.000 1.284 125 A HN 0.677 nan 8.150 nan 0.000 0.415 126 L N 1.809 123.153 121.223 0.201 0.000 2.349 126 L HA 0.370 4.687 4.340 -0.040 0.000 0.275 126 L C -0.086 176.664 176.870 -0.201 0.000 1.115 126 L CA -0.141 54.495 54.840 -0.341 0.000 0.820 126 L CB 0.374 42.126 42.059 -0.512 0.000 1.135 126 L HN 0.702 nan 8.230 nan 0.000 0.445 127 N N 2.816 121.362 118.700 -0.257 0.000 2.445 127 N HA 0.051 4.767 4.740 -0.040 0.000 0.264 127 N C 0.615 176.019 175.510 -0.177 0.000 1.227 127 N CA -0.258 52.700 53.050 -0.153 0.000 0.963 127 N CB 0.682 39.100 38.487 -0.114 0.000 1.188 127 N HN 0.722 nan 8.380 nan 0.000 0.491 128 E N 0.206 120.317 120.200 -0.148 0.000 2.219 128 E HA -0.238 4.088 4.350 -0.040 0.000 0.198 128 E C 0.185 176.705 176.600 -0.134 0.000 0.998 128 E CA 1.394 57.696 56.400 -0.164 0.000 0.818 128 E CB 0.076 29.694 29.700 -0.136 0.000 0.741 128 E HN 0.570 nan 8.360 nan 0.000 0.477 129 D N -0.465 119.866 120.400 -0.115 0.000 2.310 129 D HA -0.159 4.457 4.640 -0.040 0.000 0.212 129 D C 0.742 176.979 176.300 -0.106 0.000 0.965 129 D CA 0.300 54.244 54.000 -0.093 0.000 0.879 129 D CB -0.051 40.705 40.800 -0.073 0.000 0.921 129 D HN 0.150 nan 8.370 nan 0.000 0.510 130 L N -1.644 119.486 121.223 -0.156 0.000 4.089 130 L HA -0.237 4.079 4.340 -0.040 0.000 0.408 130 L C 0.745 177.518 176.870 -0.162 0.000 1.184 130 L CA 0.922 55.663 54.840 -0.164 0.000 0.947 130 L CB -1.939 40.066 42.059 -0.090 0.000 2.066 130 L HN 0.243 nan 8.230 nan 0.000 0.851 131 K N -2.354 117.926 120.400 -0.200 0.000 2.598 131 K HA 0.251 4.547 4.320 -0.040 0.000 0.214 131 K C 0.574 177.070 176.600 -0.173 0.000 1.575 131 K CA 0.737 56.945 56.287 -0.133 0.000 1.042 131 K CB 1.288 33.764 32.500 -0.040 0.000 1.338 131 K HN 0.411 nan 8.250 nan 0.000 0.590 132 T N -1.430 112.983 114.554 -0.234 0.000 2.885 132 T HA 0.559 4.885 4.350 -0.040 0.000 0.285 132 T C -0.800 173.737 174.700 -0.272 0.000 1.019 132 T CA -0.767 61.249 62.100 -0.139 0.000 1.010 132 T CB 1.149 70.008 68.868 -0.015 0.000 1.022 132 T HN 0.046 nan 8.240 nan 0.000 0.466 133 W N 0.518 121.886 121.300 0.113 0.000 2.578 133 W HA 0.579 5.215 4.660 -0.040 0.000 0.353 133 W C -0.074 176.488 176.519 0.071 0.000 1.088 133 W CA -0.843 56.576 57.345 0.124 0.000 1.235 133 W CB 1.513 31.080 29.460 0.178 0.000 1.362 133 W HN 0.564 nan 8.180 nan 0.000 0.592 134 T N 2.293 117.040 114.554 0.321 0.000 3.155 134 T HA 0.549 4.876 4.350 -0.040 0.000 0.384 134 T C -0.060 174.730 174.700 0.150 0.000 1.351 134 T CA -0.527 61.679 62.100 0.177 0.000 1.198 134 T CB 0.061 69.004 68.868 0.124 0.000 1.106 134 T HN 0.529 nan 8.240 nan 0.000 0.564 135 A N 1.771 124.635 122.820 0.073 0.000 2.407 135 A HA 0.727 5.023 4.320 -0.040 0.000 0.248 135 A C 1.490 179.050 177.584 -0.041 0.000 1.082 135 A CA -0.164 51.838 52.037 -0.058 0.000 0.785 135 A CB 0.232 19.126 19.000 -0.177 0.000 1.020 135 A HN 0.864 nan 8.150 nan 0.000 0.489 136 A N 1.248 124.032 122.820 -0.059 0.000 2.021 136 A HA 0.307 4.603 4.320 -0.040 0.000 0.216 136 A C 0.747 178.329 177.584 -0.004 0.000 1.163 136 A CA 1.572 53.612 52.037 0.005 0.000 0.676 136 A CB -0.261 18.778 19.000 0.065 0.000 0.818 136 A HN 0.966 nan 8.150 nan 0.000 0.453 137 D N -3.516 116.853 120.400 -0.051 0.000 2.812 137 D HA 0.158 4.774 4.640 -0.040 0.000 0.318 137 D C 1.003 177.247 176.300 -0.093 0.000 1.234 137 D CA -0.207 53.778 54.000 -0.026 0.000 0.989 137 D CB -0.191 40.646 40.800 0.061 0.000 1.442 137 D HN -0.031 nan 8.370 nan 0.000 0.537 138 M N 0.582 120.136 119.600 -0.078 0.000 2.084 138 M HA -0.139 4.317 4.480 -0.040 0.000 0.259 138 M C 1.894 178.064 176.300 -0.217 0.000 1.072 138 M CA 2.734 57.956 55.300 -0.130 0.000 1.107 138 M CB -0.728 31.809 32.600 -0.105 0.000 1.299 138 M HN 0.531 nan 8.290 nan 0.000 0.413 139 A N 0.601 123.277 122.820 -0.239 0.000 1.915 139 A HA -0.207 4.090 4.320 -0.040 0.000 0.220 139 A C 2.369 179.737 177.584 -0.360 0.000 1.198 139 A CA 2.817 54.628 52.037 -0.376 0.000 0.647 139 A CB -1.512 17.132 19.000 -0.593 0.000 0.825 139 A HN 0.800 nan 8.150 nan 0.000 0.456 140 A N -1.983 120.595 122.820 -0.402 0.000 2.070 140 A HA -0.139 4.157 4.320 -0.040 0.000 0.220 140 A C 2.056 179.313 177.584 -0.544 0.000 1.159 140 A CA 1.560 53.107 52.037 -0.817 0.000 0.656 140 A CB -0.391 18.016 19.000 -0.989 0.000 0.800 140 A HN 0.518 nan 8.150 nan 0.000 0.453 141 Q N -0.045 119.530 119.800 -0.376 0.000 2.084 141 Q HA -0.135 4.181 4.340 -0.040 0.000 0.202 141 Q C 2.044 177.842 176.000 -0.338 0.000 0.978 141 Q CA 1.399 57.026 55.803 -0.294 0.000 0.844 141 Q CB -0.373 28.236 28.738 -0.215 0.000 0.898 141 Q HN 0.799 nan 8.270 nan 0.000 0.426 142 I N 0.161 120.475 120.570 -0.427 0.000 2.118 142 I HA -0.337 3.809 4.170 -0.040 0.000 0.241 142 I C 2.182 178.030 176.117 -0.448 0.000 1.070 142 I CA 1.667 62.680 61.300 -0.480 0.000 1.327 142 I CB -0.629 36.886 38.000 -0.808 0.000 1.034 142 I HN 0.165 nan 8.210 nan 0.000 0.405 143 T N 0.210 114.463 114.554 -0.502 0.000 2.708 143 T HA -0.219 4.107 4.350 -0.040 0.000 0.266 143 T C 2.022 176.259 174.700 -0.771 0.000 1.037 143 T CA 1.330 63.040 62.100 -0.649 0.000 1.146 143 T CB -0.327 68.140 68.868 -0.669 0.000 0.865 143 T HN 0.308 nan 8.240 nan 0.000 0.435 144 R N 0.877 121.035 120.500 -0.571 0.000 2.083 144 R HA -0.069 4.247 4.340 -0.040 0.000 0.237 144 R C 2.633 178.813 176.300 -0.200 0.000 1.137 144 R CA 1.416 57.282 56.100 -0.390 0.000 0.951 144 R CB -0.192 29.989 30.300 -0.198 0.000 0.851 144 R HN 0.269 nan 8.270 nan 0.000 0.434 145 R N 0.806 121.198 120.500 -0.180 0.000 2.070 145 R HA -0.180 4.136 4.340 -0.040 0.000 0.233 145 R C 2.392 178.658 176.300 -0.056 0.000 1.137 145 R CA 2.076 58.121 56.100 -0.091 0.000 0.945 145 R CB -0.213 30.017 30.300 -0.117 0.000 0.845 145 R HN 0.140 nan 8.270 nan 0.000 0.430 146 K N -0.447 119.882 120.400 -0.117 0.000 2.044 146 K HA -0.193 4.103 4.320 -0.040 0.000 0.210 146 K C 1.761 178.454 176.600 0.154 0.000 1.049 146 K CA 1.803 58.074 56.287 -0.028 0.000 0.927 146 K CB -0.177 32.260 32.500 -0.105 0.000 0.713 146 K HN 0.245 nan 8.250 nan 0.000 0.443 147 W N 1.601 122.815 121.300 -0.144 0.000 2.436 147 W HA -0.001 4.635 4.660 -0.040 0.000 0.284 147 W C 1.830 178.367 176.519 0.029 0.000 1.225 147 W CA 0.548 57.817 57.345 -0.127 0.000 1.271 147 W CB -0.515 28.676 29.460 -0.448 0.000 1.114 147 W HN 0.280 nan 8.180 nan 0.000 0.559 148 E N -0.038 120.314 120.200 0.254 0.000 2.046 148 E HA -0.189 4.137 4.350 -0.040 0.000 0.190 148 E C 1.439 178.147 176.600 0.180 0.000 0.982 148 E CA 0.928 57.486 56.400 0.262 0.000 0.800 148 E CB -0.497 29.325 29.700 0.203 0.000 0.756 148 E HN 0.227 nan 8.360 nan 0.000 0.449 149 Q N 0.274 120.150 119.800 0.126 0.000 2.425 149 Q HA -0.017 4.299 4.340 -0.040 0.000 0.213 149 Q C 0.354 176.411 176.000 0.094 0.000 0.950 149 Q CA 0.545 56.402 55.803 0.089 0.000 0.979 149 Q CB 0.118 28.888 28.738 0.053 0.000 0.997 149 Q HN 0.162 nan 8.270 nan 0.000 0.509 150 S N -4.634 111.140 115.700 0.125 0.000 2.822 150 S HA 0.206 4.652 4.470 -0.040 0.000 0.251 150 S C 0.965 175.627 174.600 0.104 0.000 0.946 150 S CA -0.110 58.150 58.200 0.101 0.000 1.377 150 S CB 0.342 63.604 63.200 0.104 0.000 1.230 150 S HN 0.377 nan 8.310 nan 0.000 0.671 151 G N 1.696 110.586 108.800 0.149 0.000 2.258 151 G HA2 -0.216 3.720 3.960 -0.040 0.000 0.274 151 G HA3 -0.216 3.720 3.960 -0.040 0.000 0.274 151 G C 1.135 176.140 174.900 0.174 0.000 1.021 151 G CA 0.458 45.654 45.100 0.159 0.000 0.798 151 G HN 1.525 nan 8.290 nan 0.000 0.507 152 A N -0.286 122.649 122.820 0.192 0.000 1.986 152 A HA 0.185 4.481 4.320 -0.040 0.000 0.220 152 A C 2.853 180.659 177.584 0.369 0.000 1.171 152 A CA 2.577 54.687 52.037 0.122 0.000 0.640 152 A CB -0.759 18.144 19.000 -0.162 0.000 0.811 152 A HN 1.895 nan 8.150 nan 0.000 0.451 153 A N -0.405 122.757 122.820 0.570 0.000 1.908 153 A HA -0.225 4.072 4.320 -0.040 0.000 0.218 153 A C 2.013 179.746 177.584 0.248 0.000 1.181 153 A CA 1.894 54.208 52.037 0.461 0.000 0.627 153 A CB -0.585 18.546 19.000 0.219 0.000 0.818 153 A HN 0.694 nan 8.150 nan 0.000 0.445 154 E N -1.114 119.192 120.200 0.177 0.000 2.085 154 E HA -0.327 3.999 4.350 -0.040 0.000 0.194 154 E C 1.879 178.533 176.600 0.088 0.000 0.994 154 E CA 1.599 58.064 56.400 0.108 0.000 0.801 154 E CB -0.266 29.488 29.700 0.091 0.000 0.743 154 E HN 0.811 nan 8.360 nan 0.000 0.453 155 H N -0.735 118.301 119.070 -0.056 0.000 2.319 155 H HA -0.202 4.330 4.556 -0.040 0.000 0.297 155 H C 1.550 176.772 175.328 -0.176 0.000 1.097 155 H CA 2.410 58.343 56.048 -0.191 0.000 1.285 155 H CB -0.414 29.106 29.762 -0.403 0.000 1.368 155 H HN 0.268 nan 8.280 nan 0.000 0.495 156 Y N 0.624 120.903 120.300 -0.035 0.000 2.200 156 Y HA -0.085 4.441 4.550 -0.040 0.000 0.290 156 Y C 2.773 178.679 175.900 0.010 0.000 1.137 156 Y CA 1.436 59.511 58.100 -0.042 0.000 1.163 156 Y CB -0.448 38.055 38.460 0.072 0.000 0.988 156 Y HN 0.206 nan 8.280 nan 0.000 0.518 157 K N 0.538 121.021 120.400 0.138 0.000 2.044 157 K HA -0.259 4.037 4.320 -0.040 0.000 0.210 157 K C 2.302 178.925 176.600 0.038 0.000 1.049 157 K CA 1.536 57.863 56.287 0.066 0.000 0.927 157 K CB -0.393 32.129 32.500 0.036 0.000 0.713 157 K HN 0.247 nan 8.250 nan 0.000 0.443 158 A N 0.475 123.308 122.820 0.021 0.000 1.865 158 A HA -0.235 4.062 4.320 -0.040 0.000 0.217 158 A C 2.135 179.733 177.584 0.024 0.000 1.191 158 A CA 1.796 53.840 52.037 0.013 0.000 0.623 158 A CB -1.150 17.854 19.000 0.007 0.000 0.826 158 A HN 0.640 nan 8.150 nan 0.000 0.444 159 Y N 0.648 120.901 120.300 -0.079 0.000 2.128 159 Y HA -0.190 4.336 4.550 -0.040 0.000 0.284 159 Y C 1.948 177.875 175.900 0.046 0.000 1.154 159 Y CA 1.946 60.025 58.100 -0.035 0.000 1.149 159 Y CB -0.466 37.941 38.460 -0.087 0.000 0.976 159 Y HN 0.212 nan 8.280 nan 0.000 0.505 160 L N -0.020 121.129 121.223 -0.123 0.000 2.131 160 L HA -0.199 4.117 4.340 -0.040 0.000 0.210 160 L C 2.060 178.854 176.870 -0.125 0.000 1.092 160 L CA 1.879 56.627 54.840 -0.153 0.000 0.759 160 L CB -0.455 41.627 42.059 0.037 0.000 0.903 160 L HN 0.315 nan 8.230 nan 0.000 0.435 161 E N -0.825 119.329 120.200 -0.076 0.000 2.415 161 E HA 0.047 4.374 4.350 -0.040 0.000 0.197 161 E C 1.667 178.237 176.600 -0.050 0.000 1.007 161 E CA 0.410 56.783 56.400 -0.044 0.000 0.890 161 E CB 0.315 30.002 29.700 -0.021 0.000 0.891 161 E HN 0.496 nan 8.360 nan 0.000 0.496 162 G N 1.364 110.121 108.800 -0.072 0.000 2.766 162 G HA2 -0.086 3.850 3.960 -0.040 0.000 0.206 162 G HA3 -0.086 3.850 3.960 -0.040 0.000 0.206 162 G C 0.969 175.854 174.900 -0.024 0.000 2.072 162 G CA -0.109 44.969 45.100 -0.035 0.000 0.798 162 G HN -0.054 nan 8.290 nan 0.000 0.703 163 E N -0.249 119.968 120.200 0.027 0.000 2.114 163 E HA -0.176 4.150 4.350 -0.040 0.000 0.199 163 E C 2.278 178.967 176.600 0.149 0.000 1.008 163 E CA 1.172 57.698 56.400 0.210 0.000 0.810 163 E CB -0.799 29.090 29.700 0.315 0.000 0.739 163 E HN 0.330 nan 8.360 nan 0.000 0.456 164 c N -0.211 118.201 118.600 -0.312 0.000 2.398 164 c HA -0.154 4.393 4.570 -0.040 0.000 0.276 164 c C 2.579 176.716 174.090 0.078 0.000 1.222 164 c CA 1.080 57.286 56.329 -0.206 0.000 1.746 164 c CB -0.805 41.431 42.510 -0.457 0.000 2.039 164 c HN 0.276 nan 8.230 nan 0.000 0.470 165 V N 0.655 120.592 119.914 0.038 0.000 2.379 165 V HA -0.167 3.930 4.120 -0.040 0.000 0.245 165 V C 2.465 178.640 176.094 0.135 0.000 1.044 165 V CA 2.234 64.607 62.300 0.121 0.000 1.036 165 V CB -0.892 30.969 31.823 0.063 0.000 0.664 165 V HN 0.677 nan 8.190 nan 0.000 0.453 166 E N -0.717 119.501 120.200 0.031 0.000 2.077 166 E HA -0.262 4.064 4.350 -0.040 0.000 0.193 166 E C 2.014 178.474 176.600 -0.232 0.000 0.989 166 E CA 1.886 58.209 56.400 -0.128 0.000 0.800 166 E CB -0.202 29.392 29.700 -0.176 0.000 0.746 166 E HN 0.705 nan 8.360 nan 0.000 0.452 167 W N 0.385 121.634 121.300 -0.084 0.000 2.476 167 W HA 0.014 4.650 4.660 -0.041 0.000 0.281 167 W C 2.120 178.398 176.519 -0.401 0.000 1.230 167 W CA 0.056 57.215 57.345 -0.310 0.000 1.287 167 W CB -0.320 29.027 29.460 -0.190 0.000 1.108 167 W HN 0.203 nan 8.180 nan 0.000 0.567 168 L N -0.084 121.235 121.223 0.161 0.000 2.056 168 L HA -0.182 4.134 4.340 -0.040 0.000 0.207 168 L C 2.175 179.078 176.870 0.054 0.000 1.078 168 L CA 2.169 57.120 54.840 0.186 0.000 0.749 168 L CB -1.269 40.903 42.059 0.187 0.000 0.901 168 L HN -0.017 nan 8.230 nan 0.000 0.433 169 H N -0.803 118.254 119.070 -0.021 0.000 2.319 169 H HA -0.186 4.346 4.556 -0.039 0.000 0.299 169 H C 2.348 177.602 175.328 -0.124 0.000 1.092 169 H CA 2.185 58.223 56.048 -0.017 0.000 1.302 169 H CB -0.063 29.674 29.762 -0.042 0.000 1.373 169 H HN 0.217 nan 8.280 nan 0.000 0.497 170 R N 0.122 120.541 120.500 -0.135 0.000 2.082 170 R HA -0.179 4.137 4.340 -0.040 0.000 0.234 170 R C 1.745 177.972 176.300 -0.122 0.000 1.136 170 R CA 1.752 57.703 56.100 -0.247 0.000 0.935 170 R CB -0.964 29.020 30.300 -0.526 0.000 0.842 170 R HN 0.318 nan 8.270 nan 0.000 0.430 171 Y N 0.705 121.030 120.300 0.042 0.000 2.207 171 Y HA -0.140 4.388 4.550 -0.037 0.000 0.287 171 Y C 2.125 177.802 175.900 -0.373 0.000 1.156 171 Y CA 1.097 59.180 58.100 -0.027 0.000 1.182 171 Y CB -0.664 37.826 38.460 0.050 0.000 0.979 171 Y HN 0.050 nan 8.280 nan 0.000 0.521 172 L N -0.253 120.875 121.223 -0.157 0.000 2.083 172 L HA -0.220 4.097 4.340 -0.040 0.000 0.209 172 L C 2.483 179.202 176.870 -0.252 0.000 1.083 172 L CA 1.580 56.249 54.840 -0.285 0.000 0.752 172 L CB -0.488 41.433 42.059 -0.231 0.000 0.899 172 L HN 0.145 nan 8.230 nan 0.000 0.433 173 K N 0.234 120.534 120.400 -0.167 0.000 2.025 173 K HA -0.136 4.160 4.320 -0.040 0.000 0.207 173 K C 2.014 178.529 176.600 -0.142 0.000 1.049 173 K CA 1.282 57.485 56.287 -0.139 0.000 0.933 173 K CB 0.092 32.528 32.500 -0.107 0.000 0.714 173 K HN 0.221 nan 8.250 nan 0.000 0.438 174 N N 0.057 118.686 118.700 -0.117 0.000 2.084 174 N HA -0.100 4.616 4.740 -0.040 0.000 0.190 174 N C 1.148 176.549 175.510 -0.182 0.000 1.030 174 N CA 1.565 54.589 53.050 -0.044 0.000 0.849 174 N CB -0.348 38.234 38.487 0.159 0.000 1.012 174 N HN 0.295 nan 8.380 nan 0.000 0.423 175 G N 0.361 108.762 108.800 -0.666 0.000 4.084 175 G HA2 0.053 3.990 3.960 -0.040 0.000 0.293 175 G HA3 0.053 3.990 3.960 -0.040 0.000 0.293 175 G C 0.885 175.378 174.900 -0.679 0.000 1.303 175 G CA -0.414 44.006 45.100 -1.133 0.000 1.289 175 G HN 0.156 nan 8.290 nan 0.000 0.609 176 N N 1.782 120.277 118.700 -0.341 0.000 2.006 176 N HA -0.131 4.586 4.740 -0.040 0.000 0.196 176 N C 2.547 177.992 175.510 -0.109 0.000 1.070 176 N CA 2.126 55.059 53.050 -0.195 0.000 0.859 176 N CB -0.121 38.296 38.487 -0.117 0.000 1.060 176 N HN 0.218 nan 8.380 nan 0.000 0.424 177 A N -0.758 122.028 122.820 -0.056 0.000 1.908 177 A HA -0.136 4.160 4.320 -0.040 0.000 0.218 177 A C 2.297 179.894 177.584 0.021 0.000 1.181 177 A CA 2.320 54.356 52.037 -0.001 0.000 0.627 177 A CB -1.407 17.601 19.000 0.012 0.000 0.818 177 A HN 0.541 nan 8.150 nan 0.000 0.445 178 T N 0.312 114.871 114.554 0.008 0.000 2.580 178 T HA -0.205 4.121 4.350 -0.040 0.000 0.265 178 T C 1.780 176.548 174.700 0.113 0.000 1.063 178 T CA 1.768 63.916 62.100 0.080 0.000 1.170 178 T CB -0.498 68.471 68.868 0.169 0.000 0.863 178 T HN 0.228 nan 8.240 nan 0.000 0.418 179 L N 0.132 121.382 121.223 0.045 0.000 2.081 179 L HA 0.001 4.317 4.340 -0.040 0.000 0.212 179 L C 1.588 178.558 176.870 0.166 0.000 1.080 179 L CA 1.201 56.117 54.840 0.127 0.000 0.754 179 L CB -0.671 41.383 42.059 -0.008 0.000 0.893 179 L HN 0.208 nan 8.230 nan 0.000 0.433 180 L N 0.184 121.472 121.223 0.109 0.000 2.939 180 L HA 0.137 4.453 4.340 -0.040 0.000 0.239 180 L C 0.830 177.785 176.870 0.141 0.000 1.325 180 L CA 0.198 55.111 54.840 0.121 0.000 1.170 180 L CB -0.919 41.195 42.059 0.092 0.000 1.538 180 L HN 0.233 nan 8.230 nan 0.000 0.452 181 R N -1.492 119.132 120.500 0.207 0.000 2.782 181 R HA 0.886 5.202 4.340 -0.040 0.000 0.258 181 R C -0.758 175.734 176.300 0.320 0.000 1.055 181 R CA -0.350 55.879 56.100 0.215 0.000 1.065 181 R CB 1.298 31.702 30.300 0.174 0.000 1.172 181 R HN 0.147 nan 8.270 nan 0.000 0.510 182 T N -1.636 113.090 114.554 0.287 0.000 2.889 182 T HA 0.393 4.720 4.350 -0.040 0.000 0.315 182 T C -1.477 173.405 174.700 0.303 0.000 1.291 182 T CA -1.094 61.226 62.100 0.368 0.000 1.028 182 T CB 1.903 70.951 68.868 0.300 0.000 1.235 182 T HN 0.561 nan 8.240 nan 0.000 0.491 183 D N 1.695 122.303 120.400 0.346 0.000 2.549 183 D HA 0.452 5.068 4.640 -0.040 0.000 0.251 183 D C -0.294 176.108 176.300 0.171 0.000 1.153 183 D CA -0.400 53.732 54.000 0.221 0.000 0.861 183 D CB 2.148 43.064 40.800 0.193 0.000 1.207 183 D HN 0.555 nan 8.370 nan 0.000 0.543 184 S N 2.756 118.530 115.700 0.123 0.000 2.579 184 S HA 0.280 4.726 4.470 -0.040 0.000 0.275 184 S C -2.020 172.597 174.600 0.028 0.000 1.345 184 S CA -0.749 57.480 58.200 0.048 0.000 1.031 184 S CB 0.688 63.936 63.200 0.080 0.000 0.892 184 S HN 0.385 nan 8.310 nan 0.000 0.529 185 P HA 0.345 nan 4.420 nan 0.000 0.279 185 P C -1.330 176.030 177.300 0.099 0.000 1.252 185 P CA -0.673 62.491 63.100 0.107 0.000 0.811 185 P CB 0.646 32.297 31.700 -0.082 0.000 1.035 186 K N 0.920 121.418 120.400 0.164 0.000 2.358 186 K HA 0.674 4.970 4.320 -0.040 0.000 0.260 186 K C -0.434 176.289 176.600 0.205 0.000 0.956 186 K CA -0.571 55.802 56.287 0.143 0.000 0.834 186 K CB 1.878 34.454 32.500 0.128 0.000 1.102 186 K HN 0.476 nan 8.250 nan 0.000 0.431 187 A N 2.873 125.793 122.820 0.167 0.000 2.330 187 A HA 0.731 5.028 4.320 -0.040 0.000 0.329 187 A C -0.994 176.750 177.584 0.267 0.000 1.135 187 A CA -0.528 51.624 52.037 0.192 0.000 0.817 187 A CB 0.715 19.758 19.000 0.072 0.000 1.269 187 A HN 0.915 nan 8.150 nan 0.000 0.469 188 H N -1.565 117.606 119.070 0.169 0.000 3.068 188 H HA 0.593 5.124 4.556 -0.040 0.000 0.342 188 H C -2.266 173.229 175.328 0.278 0.000 1.284 188 H CA -0.749 55.400 56.048 0.168 0.000 1.181 188 H CB 0.468 30.292 29.762 0.103 0.000 1.898 188 H HN 0.469 nan 8.280 nan 0.000 0.540 189 V N 2.118 122.225 119.914 0.322 0.000 2.581 189 V HA 0.476 4.572 4.120 -0.040 0.000 0.303 189 V C 0.372 176.739 176.094 0.455 0.000 1.041 189 V CA -0.255 62.263 62.300 0.363 0.000 0.907 189 V CB 1.665 33.757 31.823 0.449 0.000 0.994 189 V HN 1.018 nan 8.190 nan 0.000 0.442 190 T N 0.380 115.063 114.554 0.216 0.000 2.912 190 T HA 0.562 4.888 4.350 -0.040 0.000 0.288 190 T C -0.737 173.504 174.700 -0.764 0.000 1.030 190 T CA -0.626 61.424 62.100 -0.083 0.000 1.020 190 T CB 1.539 70.480 68.868 0.123 0.000 1.056 190 T HN 0.806 nan 8.240 nan 0.000 0.480 191 H N 0.866 119.132 119.070 -1.339 0.000 2.466 191 H HA 0.508 5.040 4.556 -0.040 0.000 0.338 191 H C -1.059 173.673 175.328 -0.993 0.000 1.091 191 H CA -0.825 54.409 56.048 -1.357 0.000 1.207 191 H CB 0.868 29.590 29.762 -1.733 0.000 1.466 191 H HN 0.837 nan 8.280 nan 0.000 0.493 192 H N 4.735 123.784 119.070 -0.035 0.000 2.759 192 H HA 0.238 4.769 4.556 -0.040 0.000 0.354 192 H C -2.550 172.733 175.328 -0.074 0.000 1.074 192 H CA -1.970 54.007 56.048 -0.119 0.000 1.226 192 H CB 1.960 31.662 29.762 -0.099 0.000 1.648 192 H HN 0.552 nan 8.280 nan 0.000 0.529 193 P HA 0.233 nan 4.420 nan 0.000 0.274 193 P C -0.358 176.944 177.300 0.004 0.000 1.256 193 P CA -0.214 62.879 63.100 -0.012 0.000 0.795 193 P CB 2.021 33.694 31.700 -0.046 0.000 1.038 194 R N -1.519 118.979 120.500 -0.003 0.000 4.217 194 R HA 0.290 4.606 4.340 -0.040 0.000 0.251 194 R C -0.569 175.724 176.300 -0.011 0.000 0.929 194 R CA -0.785 55.309 56.100 -0.010 0.000 0.710 194 R CB -1.078 29.212 30.300 -0.016 0.000 1.905 194 R HN 0.192 nan 8.270 nan 0.000 0.380 195 S N 0.978 116.669 115.700 -0.015 0.000 2.657 195 S HA -0.080 4.367 4.470 -0.040 0.000 0.318 195 S C -0.508 174.086 174.600 -0.009 0.000 1.244 195 S CA 0.670 58.862 58.200 -0.014 0.000 1.024 195 S CB -0.081 63.107 63.200 -0.019 0.000 0.714 195 S HN 0.345 nan 8.310 nan 0.000 0.478 196 K N 2.342 122.738 120.400 -0.006 0.000 2.430 196 K HA 0.258 4.554 4.320 -0.040 0.000 0.280 196 K C 1.490 178.088 176.600 -0.003 0.000 1.063 196 K CA 0.484 56.769 56.287 -0.003 0.000 1.071 196 K CB -0.395 32.104 32.500 -0.002 0.000 0.899 196 K HN 0.869 nan 8.250 nan 0.000 0.473 197 G N 3.182 111.982 108.800 0.001 0.000 4.365 197 G HA2 -0.329 3.607 3.960 -0.040 0.000 0.214 197 G HA3 -0.329 3.607 3.960 -0.040 0.000 0.214 197 G C 0.025 174.920 174.900 -0.008 0.000 1.450 197 G CA -0.217 44.883 45.100 0.001 0.000 0.937 197 G HN 0.643 nan 8.290 nan 0.000 0.625 198 E N 0.400 120.588 120.200 -0.021 0.000 2.438 198 E HA 0.446 4.772 4.350 -0.040 0.000 0.261 198 E C -0.202 176.370 176.600 -0.047 0.000 1.103 198 E CA 0.682 57.054 56.400 -0.046 0.000 0.959 198 E CB 1.753 31.423 29.700 -0.050 0.000 0.958 198 E HN 0.502 nan 8.360 nan 0.000 0.447 199 V N 1.057 120.917 119.914 -0.090 0.000 3.202 199 V HA 0.335 4.431 4.120 -0.040 0.000 0.306 199 V C -1.045 174.953 176.094 -0.159 0.000 1.283 199 V CA -0.500 61.757 62.300 -0.071 0.000 1.065 199 V CB 2.951 34.770 31.823 -0.006 0.000 1.079 199 V HN 0.705 nan 8.190 nan 0.000 0.448 200 T N 3.518 118.001 114.554 -0.120 0.000 2.829 200 T HA 0.676 5.002 4.350 -0.040 0.000 0.280 200 T C -0.937 173.594 174.700 -0.282 0.000 0.999 200 T CA -0.234 61.759 62.100 -0.178 0.000 0.983 200 T CB 1.052 69.887 68.868 -0.055 0.000 0.968 200 T HN 0.430 nan 8.240 nan 0.000 0.446 201 L N 3.044 124.043 121.223 -0.374 0.000 2.333 201 L HA 0.629 4.945 4.340 -0.040 0.000 0.280 201 L C 0.096 176.924 176.870 -0.071 0.000 1.004 201 L CA -0.794 53.828 54.840 -0.362 0.000 0.820 201 L CB 1.884 43.638 42.059 -0.508 0.000 1.247 201 L HN 0.358 nan 8.230 nan 0.000 0.416 202 R N 2.306 122.819 120.500 0.021 0.000 2.480 202 R HA 0.449 4.765 4.340 -0.040 0.000 0.306 202 R C -1.356 175.030 176.300 0.144 0.000 0.958 202 R CA -0.453 55.675 56.100 0.047 0.000 0.861 202 R CB 1.821 31.979 30.300 -0.238 0.000 1.171 202 R HN 0.689 nan 8.270 nan 0.000 0.445 203 c N 6.461 125.134 118.600 0.121 0.000 2.285 203 c HA 0.538 5.085 4.570 -0.040 0.000 0.335 203 c C -0.928 173.132 174.090 -0.050 0.000 1.267 203 c CA -0.653 55.665 56.329 -0.018 0.000 1.762 203 c CB -0.619 41.666 42.510 -0.375 0.000 2.365 203 c HN 0.818 nan 8.230 nan 0.000 0.527 204 W N 4.237 125.443 121.300 -0.158 0.000 2.496 204 W HA 0.622 5.257 4.660 -0.041 0.000 0.327 204 W C -0.023 176.499 176.519 0.003 0.000 1.086 204 W CA -0.503 56.800 57.345 -0.071 0.000 1.222 204 W CB 1.260 30.539 29.460 -0.303 0.000 1.304 204 W HN 0.894 nan 8.180 nan 0.000 0.547 205 A N 4.210 127.257 122.820 0.379 0.000 2.332 205 A HA 0.867 5.164 4.320 -0.040 0.000 0.300 205 A C -1.333 176.611 177.584 0.601 0.000 1.153 205 A CA -0.553 51.679 52.037 0.326 0.000 0.764 205 A CB 0.455 19.492 19.000 0.061 0.000 1.174 205 A HN 0.687 nan 8.150 nan 0.000 0.467 206 L N 1.104 122.636 121.223 0.515 0.000 2.309 206 L HA 0.767 5.083 4.340 -0.040 0.000 0.261 206 L C 1.312 178.371 176.870 0.315 0.000 1.021 206 L CA -0.353 54.735 54.840 0.414 0.000 0.823 206 L CB 1.861 44.110 42.059 0.316 0.000 1.366 206 L HN 1.182 nan 8.230 nan 0.000 0.423 207 G N 1.003 109.864 108.800 0.102 0.000 2.233 207 G HA2 -0.310 3.626 3.960 -0.040 0.000 0.270 207 G HA3 -0.310 3.626 3.960 -0.040 0.000 0.270 207 G C -0.177 174.763 174.900 0.068 0.000 1.011 207 G CA 0.842 45.965 45.100 0.037 0.000 0.762 207 G HN 0.527 nan 8.290 nan 0.000 0.511 208 F N -1.619 118.383 119.950 0.087 0.000 2.403 208 F HA 0.844 5.353 4.527 -0.030 0.000 0.326 208 F C -0.169 175.806 175.800 0.292 0.000 1.081 208 F CA -2.520 55.495 58.000 0.025 0.000 1.041 208 F CB 1.145 39.971 39.000 -0.291 0.000 1.234 208 F HN 0.146 nan 8.300 nan 0.000 0.503 209 Y N 2.884 123.383 120.300 0.333 0.000 2.442 209 Y HA 0.474 5.005 4.550 -0.032 0.000 0.330 209 Y C -2.904 173.291 175.900 0.491 0.000 1.100 209 Y CA -2.446 55.906 58.100 0.421 0.000 1.034 209 Y CB 2.266 40.885 38.460 0.264 0.000 1.285 209 Y HN 0.511 nan 8.280 nan 0.000 0.440 210 P HA 0.168 nan 4.420 nan 0.000 0.286 210 P C -0.084 177.204 177.300 -0.020 0.000 1.293 210 P CA 0.383 63.143 63.100 -0.566 0.000 0.770 210 P CB 0.883 32.254 31.700 -0.548 0.000 1.206 211 A N -0.881 121.683 122.820 -0.427 0.000 2.121 211 A HA -0.090 4.207 4.320 -0.040 0.000 0.218 211 A C 0.925 178.484 177.584 -0.042 0.000 1.154 211 A CA 0.903 52.631 52.037 -0.515 0.000 0.679 211 A CB -1.334 16.888 19.000 -1.296 0.000 0.795 211 A HN 0.561 nan 8.150 nan 0.000 0.458 212 D N -0.233 120.122 120.400 -0.076 0.000 2.401 212 D HA 0.408 5.024 4.640 -0.040 0.000 0.254 212 D C -0.406 175.885 176.300 -0.015 0.000 1.192 212 D CA 0.539 54.495 54.000 -0.074 0.000 0.885 212 D CB 0.163 40.879 40.800 -0.140 0.000 1.147 212 D HN 0.324 nan 8.370 nan 0.000 0.478 213 I N 1.742 122.290 120.570 -0.037 0.000 3.066 213 I HA 0.386 4.532 4.170 -0.040 0.000 0.307 213 I C -1.399 174.677 176.117 -0.069 0.000 1.366 213 I CA -0.423 60.836 61.300 -0.069 0.000 0.972 213 I CB 2.289 40.114 38.000 -0.293 0.000 1.307 213 I HN 0.255 nan 8.210 nan 0.000 0.470 214 T N 5.879 120.414 114.554 -0.031 0.000 2.879 214 T HA 0.541 4.867 4.350 -0.040 0.000 0.290 214 T C -0.923 173.804 174.700 0.044 0.000 0.993 214 T CA -0.406 61.689 62.100 -0.008 0.000 0.975 214 T CB 1.248 70.093 68.868 -0.039 0.000 0.981 214 T HN 0.278 nan 8.240 nan 0.000 0.439 215 L N 4.066 125.285 121.223 -0.008 0.000 2.305 215 L HA 0.672 4.988 4.340 -0.040 0.000 0.284 215 L C 0.451 177.307 176.870 -0.024 0.000 1.013 215 L CA -0.798 54.021 54.840 -0.036 0.000 0.819 215 L CB 1.675 43.686 42.059 -0.080 0.000 1.227 215 L HN 0.757 nan 8.230 nan 0.000 0.417 216 T N -1.844 112.697 114.554 -0.022 0.000 2.907 216 T HA 0.584 4.911 4.350 -0.040 0.000 0.292 216 T C -1.145 173.538 174.700 -0.030 0.000 1.043 216 T CA -0.694 61.425 62.100 0.033 0.000 1.003 216 T CB 1.763 70.703 68.868 0.121 0.000 1.084 216 T HN 0.460 nan 8.240 nan 0.000 0.483 217 W N 0.657 122.016 121.300 0.097 0.000 2.736 217 W HA 0.609 5.246 4.660 -0.039 0.000 0.335 217 W C -0.285 176.302 176.519 0.114 0.000 1.059 217 W CA -0.697 56.715 57.345 0.113 0.000 1.226 217 W CB 2.278 31.803 29.460 0.108 0.000 1.416 217 W HN 0.679 nan 8.180 nan 0.000 0.505 218 Q N 2.569 122.679 119.800 0.517 0.000 2.416 218 Q HA 0.520 4.836 4.340 -0.040 0.000 0.281 218 Q C -1.806 174.284 176.000 0.149 0.000 1.067 218 Q CA -1.366 54.596 55.803 0.265 0.000 0.809 218 Q CB 3.081 31.923 28.738 0.174 0.000 1.418 218 Q HN 0.308 nan 8.270 nan 0.000 0.411 219 L N 2.310 123.517 121.223 -0.027 0.000 2.343 219 L HA 0.461 4.777 4.340 -0.040 0.000 0.278 219 L C -1.077 175.692 176.870 -0.169 0.000 0.996 219 L CA 0.052 54.710 54.840 -0.304 0.000 0.831 219 L CB 0.982 42.805 42.059 -0.393 0.000 1.232 219 L HN 0.679 nan 8.230 nan 0.000 0.413 220 N N 4.221 122.823 118.700 -0.163 0.000 2.714 220 N HA -0.165 4.552 4.740 -0.040 0.000 0.253 220 N C 0.926 176.414 175.510 -0.036 0.000 1.024 220 N CA 1.428 54.427 53.050 -0.085 0.000 0.726 220 N CB -1.157 37.277 38.487 -0.089 0.000 0.908 220 N HN 1.258 nan 8.380 nan 0.000 0.542 221 G N -1.151 107.643 108.800 -0.009 0.000 2.168 221 G HA2 -0.345 3.592 3.960 -0.040 0.000 0.257 221 G HA3 -0.345 3.592 3.960 -0.040 0.000 0.257 221 G C -0.313 174.600 174.900 0.022 0.000 0.997 221 G CA 0.685 45.795 45.100 0.016 0.000 0.708 221 G HN 0.606 nan 8.290 nan 0.000 0.520 222 E N 0.630 120.841 120.200 0.018 0.000 2.176 222 E HA 0.316 4.643 4.350 -0.040 0.000 0.267 222 E C -0.321 176.311 176.600 0.054 0.000 0.893 222 E CA -0.882 55.533 56.400 0.025 0.000 0.761 222 E CB 1.123 30.826 29.700 0.006 0.000 1.133 222 E HN 0.194 nan 8.360 nan 0.000 0.409 223 E N 2.343 122.577 120.200 0.057 0.000 2.603 223 E HA -0.080 4.246 4.350 -0.040 0.000 0.242 223 E C -0.264 176.387 176.600 0.086 0.000 1.083 223 E CA 0.123 56.569 56.400 0.077 0.000 0.950 223 E CB 0.310 30.040 29.700 0.049 0.000 0.952 223 E HN 0.275 nan 8.360 nan 0.000 0.498 224 L N 5.015 126.318 121.223 0.133 0.000 2.536 224 L HA 0.057 4.373 4.340 -0.040 0.000 0.242 224 L C 1.093 178.043 176.870 0.132 0.000 1.280 224 L CA 0.180 55.099 54.840 0.133 0.000 1.221 224 L CB -0.357 41.812 42.059 0.184 0.000 1.449 224 L HN 0.290 nan 8.230 nan 0.000 0.405 225 T N -1.215 113.394 114.554 0.090 0.000 3.380 225 T HA 0.043 4.369 4.350 -0.040 0.000 0.250 225 T C 0.584 175.319 174.700 0.058 0.000 1.082 225 T CA -0.097 62.047 62.100 0.075 0.000 0.968 225 T CB -0.461 68.435 68.868 0.047 0.000 1.027 225 T HN 0.583 nan 8.240 nan 0.000 0.575 226 Q N 2.145 121.981 119.800 0.060 0.000 2.466 226 Q HA 0.207 4.523 4.340 -0.040 0.000 0.242 226 Q C -0.986 175.035 176.000 0.034 0.000 1.046 226 Q CA -0.464 55.363 55.803 0.041 0.000 0.841 226 Q CB -0.024 28.735 28.738 0.035 0.000 1.193 226 Q HN 0.390 nan 8.270 nan 0.000 0.508 227 D N 3.388 123.807 120.400 0.031 0.000 2.872 227 D HA -0.205 4.411 4.640 -0.040 0.000 0.248 227 D C -0.839 175.479 176.300 0.030 0.000 1.104 227 D CA 0.822 54.835 54.000 0.022 0.000 0.784 227 D CB -0.888 39.915 40.800 0.005 0.000 1.036 227 D HN 0.643 nan 8.370 nan 0.000 0.426 228 M N 1.053 120.691 119.600 0.063 0.000 2.181 228 M HA 0.238 4.695 4.480 -0.040 0.000 0.323 228 M C -0.397 175.975 176.300 0.120 0.000 1.004 228 M CA -0.536 54.830 55.300 0.111 0.000 0.941 228 M CB 1.401 34.108 32.600 0.179 0.000 1.579 228 M HN -0.094 nan 8.290 nan 0.000 0.427 229 E N 3.659 123.953 120.200 0.157 0.000 2.324 229 E HA 0.323 4.649 4.350 -0.040 0.000 0.271 229 E C -1.373 175.344 176.600 0.196 0.000 1.028 229 E CA -0.081 56.434 56.400 0.192 0.000 0.890 229 E CB 1.025 30.903 29.700 0.297 0.000 1.004 229 E HN 0.440 nan 8.360 nan 0.000 0.431 230 L N 4.499 125.727 121.223 0.009 0.000 2.491 230 L HA 0.241 4.558 4.340 -0.040 0.000 0.267 230 L C -0.943 175.722 176.870 -0.342 0.000 0.971 230 L CA -0.871 53.888 54.840 -0.135 0.000 0.857 230 L CB 1.665 43.691 42.059 -0.055 0.000 1.226 230 L HN 0.390 nan 8.230 nan 0.000 0.408 231 V N 0.956 120.441 119.914 -0.713 0.000 2.785 231 V HA 0.573 4.670 4.120 -0.040 0.000 0.300 231 V C 0.376 176.240 176.094 -0.383 0.000 1.062 231 V CA -0.796 61.106 62.300 -0.663 0.000 1.029 231 V CB 0.990 32.167 31.823 -1.076 0.000 1.024 231 V HN 0.671 nan 8.190 nan 0.000 0.477 232 E N 1.660 121.711 120.200 -0.247 0.000 2.384 232 E HA 0.154 4.480 4.350 -0.040 0.000 0.266 232 E C 0.382 176.915 176.600 -0.111 0.000 1.012 232 E CA 0.172 56.487 56.400 -0.142 0.000 0.901 232 E CB 0.640 30.285 29.700 -0.091 0.000 0.967 232 E HN 0.861 nan 8.360 nan 0.000 0.435 233 T N 3.821 118.345 114.554 -0.051 0.000 2.933 233 T HA 0.097 4.424 4.350 -0.040 0.000 0.306 233 T C 0.490 175.236 174.700 0.076 0.000 1.045 233 T CA 0.320 62.443 62.100 0.039 0.000 1.143 233 T CB 0.104 69.000 68.868 0.046 0.000 1.003 233 T HN 0.339 nan 8.240 nan 0.000 0.540 234 R N 3.132 123.726 120.500 0.158 0.000 2.686 234 R HA 0.592 4.908 4.340 -0.040 0.000 0.283 234 R C -3.145 173.311 176.300 0.261 0.000 0.978 234 R CA -2.406 53.801 56.100 0.179 0.000 0.897 234 R CB 1.089 31.444 30.300 0.090 0.000 1.192 234 R HN 0.268 nan 8.270 nan 0.000 0.457 235 P HA 0.047 nan 4.420 nan 0.000 0.276 235 P C -0.218 177.008 177.300 -0.123 0.000 1.235 235 P CA -0.192 62.839 63.100 -0.115 0.000 0.772 235 P CB 1.716 33.376 31.700 -0.067 0.000 0.871 236 A N 3.196 125.882 122.820 -0.224 0.000 2.021 236 A HA 0.303 4.599 4.320 -0.040 0.000 0.216 236 A C 1.667 179.188 177.584 -0.104 0.000 1.163 236 A CA 1.530 53.497 52.037 -0.116 0.000 0.676 236 A CB -1.045 17.884 19.000 -0.119 0.000 0.818 236 A HN 0.676 nan 8.150 nan 0.000 0.453 237 G N -0.085 108.623 108.800 -0.154 0.000 2.316 237 G HA2 -0.232 3.704 3.960 -0.040 0.000 0.203 237 G HA3 -0.232 3.704 3.960 -0.040 0.000 0.203 237 G C 0.407 175.236 174.900 -0.118 0.000 0.999 237 G CA 0.703 45.737 45.100 -0.110 0.000 0.649 237 G HN 0.734 nan 8.290 nan 0.000 0.489 238 D N 0.321 120.637 120.400 -0.139 0.000 2.368 238 D HA 0.447 5.064 4.640 -0.040 0.000 0.218 238 D C 1.682 177.884 176.300 -0.163 0.000 1.112 238 D CA 0.549 54.474 54.000 -0.125 0.000 0.834 238 D CB -0.173 40.568 40.800 -0.099 0.000 0.953 238 D HN 1.622 nan 8.370 nan 0.000 0.505 239 G N -0.160 108.502 108.800 -0.229 0.000 2.176 239 G HA2 -0.237 3.700 3.960 -0.040 0.000 0.232 239 G HA3 -0.237 3.700 3.960 -0.040 0.000 0.232 239 G C 0.454 175.155 174.900 -0.331 0.000 0.986 239 G CA 0.415 45.358 45.100 -0.261 0.000 0.643 239 G HN 0.813 nan 8.290 nan 0.000 0.522 240 T N -1.838 112.481 114.554 -0.391 0.000 2.919 240 T HA 0.847 5.174 4.350 -0.040 0.000 0.282 240 T C -0.225 174.025 174.700 -0.750 0.000 1.020 240 T CA -0.889 60.996 62.100 -0.358 0.000 0.994 240 T CB 2.321 71.083 68.868 -0.176 0.000 1.180 240 T HN 0.436 nan 8.240 nan 0.000 0.566 241 F N 0.022 119.656 119.950 -0.526 0.000 2.631 241 F HA 0.638 5.152 4.527 -0.021 0.000 0.328 241 F C 0.054 175.247 175.800 -1.012 0.000 1.067 241 F CA -0.967 56.608 58.000 -0.709 0.000 0.969 241 F CB 2.256 40.852 39.000 -0.673 0.000 1.332 241 F HN 0.735 nan 8.300 nan 0.000 0.490 242 Q N 0.854 120.564 119.800 -0.149 0.000 2.456 242 Q HA 0.715 5.032 4.340 -0.040 0.000 0.284 242 Q C -1.676 174.575 176.000 0.418 0.000 1.061 242 Q CA -1.347 54.606 55.803 0.250 0.000 0.799 242 Q CB 3.693 32.605 28.738 0.290 0.000 1.445 242 Q HN 0.600 nan 8.270 nan 0.000 0.411 243 K N 1.131 121.813 120.400 0.469 0.000 2.578 243 K HA 0.466 4.762 4.320 -0.040 0.000 0.269 243 K C -2.045 174.650 176.600 0.159 0.000 0.941 243 K CA -0.554 55.844 56.287 0.186 0.000 0.847 243 K CB 2.063 34.677 32.500 0.190 0.000 1.397 243 K HN 0.859 nan 8.250 nan 0.000 0.422 244 W N 1.326 122.558 121.300 -0.114 0.000 3.107 244 W HA 0.813 5.447 4.660 -0.043 0.000 0.331 244 W C -1.902 174.495 176.519 -0.202 0.000 1.204 244 W CA -1.072 56.105 57.345 -0.280 0.000 1.184 244 W CB 1.400 30.406 29.460 -0.756 0.000 1.421 244 W HN 0.694 nan 8.180 nan 0.000 0.544 245 A N 2.110 125.154 122.820 0.374 0.000 2.435 245 A HA 0.850 5.146 4.320 -0.040 0.000 0.304 245 A C -0.692 177.195 177.584 0.505 0.000 1.064 245 A CA -0.405 51.867 52.037 0.392 0.000 0.727 245 A CB 1.842 20.945 19.000 0.171 0.000 1.284 245 A HN 1.015 nan 8.150 nan 0.000 0.415 246 S N -0.489 115.526 115.700 0.524 0.000 2.671 246 S HA 0.889 5.335 4.470 -0.040 0.000 0.277 246 S C -0.707 173.950 174.600 0.095 0.000 1.165 246 S CA -0.106 58.328 58.200 0.390 0.000 0.822 246 S CB 1.202 64.446 63.200 0.074 0.000 1.150 246 S HN 2.170 nan 8.310 nan 0.000 0.479 247 V N -2.040 117.713 119.914 -0.268 0.000 3.087 247 V HA 0.798 4.894 4.120 -0.040 0.000 0.306 247 V C -0.932 174.933 176.094 -0.383 0.000 1.187 247 V CA -0.970 61.108 62.300 -0.369 0.000 0.999 247 V CB 1.310 32.746 31.823 -0.645 0.000 1.049 247 V HN 0.854 nan 8.190 nan 0.000 0.431 248 V N 2.986 122.737 119.914 -0.272 0.000 2.385 248 V HA 0.548 4.644 4.120 -0.040 0.000 0.269 248 V C 0.066 175.970 176.094 -0.315 0.000 1.043 248 V CA -0.132 62.023 62.300 -0.243 0.000 0.906 248 V CB 1.207 32.949 31.823 -0.135 0.000 0.995 248 V HN 0.738 nan 8.190 nan 0.000 0.467 249 V N 7.706 127.382 119.914 -0.397 0.000 2.715 249 V HA 0.496 4.592 4.120 -0.040 0.000 0.310 249 V C -2.263 173.688 176.094 -0.238 0.000 1.054 249 V CA -2.083 59.946 62.300 -0.452 0.000 0.928 249 V CB 2.695 33.996 31.823 -0.871 0.000 1.007 249 V HN 0.711 nan 8.190 nan 0.000 0.437 250 P HA 0.119 nan 4.420 nan 0.000 0.276 250 P C -0.337 176.936 177.300 -0.045 0.000 1.253 250 P CA -0.277 62.793 63.100 -0.050 0.000 0.766 250 P CB 0.936 32.639 31.700 0.004 0.000 0.845 251 L N 4.287 125.487 121.223 -0.039 0.000 2.581 251 L HA 0.063 4.380 4.340 -0.040 0.000 0.299 251 L C 1.559 178.436 176.870 0.012 0.000 1.261 251 L CA 2.510 57.340 54.840 -0.015 0.000 0.866 251 L CB -1.097 40.974 42.059 0.020 0.000 1.113 251 L HN 0.870 nan 8.230 nan 0.000 0.514 252 G N 3.115 111.933 108.800 0.029 0.000 2.708 252 G HA2 -0.377 3.559 3.960 -0.040 0.000 0.229 252 G HA3 -0.377 3.559 3.960 -0.040 0.000 0.229 252 G C 0.965 175.901 174.900 0.061 0.000 1.236 252 G CA 0.458 45.588 45.100 0.051 0.000 0.749 252 G HN 0.688 nan 8.290 nan 0.000 0.515 253 K N 1.595 122.033 120.400 0.063 0.000 2.630 253 K HA 0.215 4.512 4.320 -0.040 0.000 0.204 253 K C 1.714 178.428 176.600 0.191 0.000 1.024 253 K CA 0.657 57.013 56.287 0.113 0.000 1.157 253 K CB -0.002 32.574 32.500 0.127 0.000 0.899 253 K HN 0.698 nan 8.250 nan 0.000 0.501 254 E N 1.251 121.513 120.200 0.103 0.000 2.017 254 E HA -0.234 4.092 4.350 -0.040 0.000 0.193 254 E C 1.437 178.176 176.600 0.231 0.000 0.997 254 E CA 0.984 57.429 56.400 0.075 0.000 0.804 254 E CB -0.009 29.703 29.700 0.020 0.000 0.757 254 E HN 0.238 nan 8.360 nan 0.000 0.448 255 Q N 0.716 120.638 119.800 0.203 0.000 2.476 255 Q HA -0.015 4.301 4.340 -0.040 0.000 0.215 255 Q C 0.399 176.498 176.000 0.165 0.000 0.966 255 Q CA 0.226 56.145 55.803 0.193 0.000 0.976 255 Q CB -0.248 28.566 28.738 0.125 0.000 0.988 255 Q HN 0.213 nan 8.270 nan 0.000 0.526 256 N N -0.957 117.864 118.700 0.202 0.000 2.203 256 N HA 0.069 4.785 4.740 -0.040 0.000 0.207 256 N C -1.347 174.071 175.510 -0.154 0.000 1.130 256 N CA -0.157 52.898 53.050 0.008 0.000 0.861 256 N CB 0.583 39.019 38.487 -0.085 0.000 1.005 256 N HN 0.088 nan 8.380 nan 0.000 0.507 257 Y N -0.173 120.173 120.300 0.076 0.000 2.425 257 Y HA 0.318 4.844 4.550 -0.039 0.000 0.344 257 Y C 0.145 176.254 175.900 0.348 0.000 0.969 257 Y CA -1.173 57.011 58.100 0.141 0.000 1.052 257 Y CB 1.749 40.167 38.460 -0.070 0.000 1.215 257 Y HN -0.170 nan 8.280 nan 0.000 0.451 258 T N -1.172 113.714 114.554 0.553 0.000 2.863 258 T HA 0.537 4.863 4.350 -0.040 0.000 0.285 258 T C -0.879 174.005 174.700 0.306 0.000 1.009 258 T CA -0.791 61.558 62.100 0.415 0.000 0.989 258 T CB 1.350 70.334 68.868 0.193 0.000 1.004 258 T HN 0.816 nan 8.240 nan 0.000 0.455 259 c N 3.510 122.038 118.600 -0.121 0.000 2.341 259 c HA 0.760 5.306 4.570 -0.040 0.000 0.338 259 c C -0.103 173.827 174.090 -0.268 0.000 1.257 259 c CA -0.601 55.369 56.329 -0.599 0.000 1.883 259 c CB -0.258 41.704 42.510 -0.913 0.000 2.334 259 c HN 1.009 nan 8.230 nan 0.000 0.524 260 R N 4.418 124.785 120.500 -0.221 0.000 2.534 260 R HA 0.693 5.009 4.340 -0.040 0.000 0.301 260 R C -1.512 174.661 176.300 -0.211 0.000 0.961 260 R CA -0.630 55.357 56.100 -0.188 0.000 0.871 260 R CB 1.985 32.260 30.300 -0.042 0.000 1.170 260 R HN 0.568 nan 8.270 nan 0.000 0.446 261 V N 3.979 123.688 119.914 -0.342 0.000 2.409 261 V HA 0.372 4.468 4.120 -0.040 0.000 0.291 261 V C -1.171 174.709 176.094 -0.357 0.000 1.020 261 V CA -0.845 61.312 62.300 -0.239 0.000 0.848 261 V CB 1.082 32.799 31.823 -0.178 0.000 0.990 261 V HN 0.595 nan 8.190 nan 0.000 0.430 262 Y N 3.693 123.948 120.300 -0.074 0.000 2.328 262 Y HA 0.720 5.246 4.550 -0.040 0.000 0.336 262 Y C -0.053 175.832 175.900 -0.025 0.000 0.960 262 Y CA -0.608 57.464 58.100 -0.046 0.000 1.134 262 Y CB 1.467 39.893 38.460 -0.058 0.000 1.166 262 Y HN 0.787 nan 8.280 nan 0.000 0.464 263 H N 0.427 119.502 119.070 0.008 0.000 2.930 263 H HA 0.223 4.756 4.556 -0.038 0.000 0.371 263 H C 0.667 176.001 175.328 0.011 0.000 1.169 263 H CA -0.658 55.374 56.048 -0.027 0.000 1.157 263 H CB 1.780 31.494 29.762 -0.079 0.000 1.789 263 H HN 0.754 nan 8.280 nan 0.000 0.547 264 E N 2.179 122.036 120.200 -0.573 0.000 2.267 264 E HA -0.107 4.219 4.350 -0.040 0.000 0.197 264 E C 1.074 177.655 176.600 -0.032 0.000 0.998 264 E CA 1.331 57.561 56.400 -0.283 0.000 0.830 264 E CB -0.191 29.295 29.700 -0.356 0.000 0.751 264 E HN 0.823 nan 8.360 nan 0.000 0.491 265 G N 0.348 109.298 108.800 0.250 0.000 2.986 265 G HA2 0.128 4.064 3.960 -0.040 0.000 0.213 265 G HA3 0.128 4.064 3.960 -0.040 0.000 0.213 265 G C 0.496 175.521 174.900 0.208 0.000 1.156 265 G CA -0.395 44.889 45.100 0.307 0.000 0.763 265 G HN 0.036 nan 8.290 nan 0.000 0.547 266 L N 1.557 122.891 121.223 0.184 0.000 2.371 266 L HA 0.244 4.560 4.340 -0.040 0.000 0.272 266 L C -0.489 176.417 176.870 0.060 0.000 1.124 266 L CA -1.578 53.320 54.840 0.098 0.000 0.816 266 L CB 1.578 43.676 42.059 0.065 0.000 1.129 266 L HN -0.020 nan 8.230 nan 0.000 0.448 267 P HA -0.106 nan 4.420 nan 0.000 0.221 267 P C -0.321 176.991 177.300 0.019 0.000 1.150 267 P CA 1.040 64.159 63.100 0.032 0.000 0.800 267 P CB 0.319 32.035 31.700 0.027 0.000 0.787 268 E N -1.236 118.968 120.200 0.007 0.000 2.380 268 E HA 0.441 4.768 4.350 -0.040 0.000 0.281 268 E C -3.254 173.314 176.600 -0.052 0.000 0.999 268 E CA -2.311 54.082 56.400 -0.011 0.000 0.800 268 E CB 0.770 30.463 29.700 -0.012 0.000 1.228 268 E HN -0.245 nan 8.360 nan 0.000 0.436 269 P HA 0.013 nan 4.420 nan 0.000 0.270 269 P C -0.756 176.404 177.300 -0.234 0.000 1.216 269 P CA 0.168 63.106 63.100 -0.270 0.000 0.788 269 P CB 0.400 31.829 31.700 -0.453 0.000 0.883 270 L N 0.685 121.731 121.223 -0.295 0.000 2.334 270 L HA 0.580 4.897 4.340 -0.040 0.000 0.273 270 L C 0.077 176.826 176.870 -0.200 0.000 1.013 270 L CA -0.402 54.326 54.840 -0.186 0.000 0.816 270 L CB 1.966 43.946 42.059 -0.133 0.000 1.278 270 L HN 0.272 nan 8.230 nan 0.000 0.431 271 T N 3.695 118.181 114.554 -0.114 0.000 2.921 271 T HA 0.734 5.060 4.350 -0.040 0.000 0.297 271 T C -0.801 173.879 174.700 -0.033 0.000 1.013 271 T CA -0.561 61.491 62.100 -0.079 0.000 0.990 271 T CB 1.726 70.567 68.868 -0.046 0.000 1.023 271 T HN 0.529 nan 8.240 nan 0.000 0.447 272 L N 0.218 121.431 121.223 -0.016 0.000 2.518 272 L HA 0.849 5.166 4.340 -0.040 0.000 0.257 272 L C -1.268 175.663 176.870 0.103 0.000 0.980 272 L CA -1.400 53.461 54.840 0.036 0.000 0.837 272 L CB 2.222 44.303 42.059 0.035 0.000 1.410 272 L HN 0.443 nan 8.230 nan 0.000 0.410 273 R N 0.490 121.084 120.500 0.157 0.000 2.888 273 R HA 0.396 4.712 4.340 -0.040 0.000 0.266 273 R C -1.326 175.165 176.300 0.317 0.000 1.020 273 R CA -0.637 55.621 56.100 0.264 0.000 0.963 273 R CB 2.127 32.553 30.300 0.210 0.000 1.197 273 R HN 0.811 nan 8.270 nan 0.000 0.481 274 W N 2.427 123.820 121.300 0.156 0.000 2.314 274 W HA -0.047 4.589 4.660 -0.041 0.000 0.339 274 W C -0.925 175.639 176.519 0.075 0.000 1.293 274 W CA 0.510 57.915 57.345 0.101 0.000 1.288 274 W CB 0.617 30.094 29.460 0.029 0.000 1.186 274 W HN 0.529 nan 8.180 nan 0.000 0.566 275 E N 7.250 127.086 120.200 -0.607 0.000 2.795 275 E HA 0.160 4.486 4.350 -0.040 0.000 0.226 275 E C -1.660 174.259 176.600 -1.135 0.000 1.088 275 E CA -1.511 54.478 56.400 -0.684 0.000 0.812 275 E CB 0.867 30.395 29.700 -0.288 0.000 1.328 275 E HN 0.312 nan 8.360 nan 0.000 0.410 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.640 63.100 -0.766 0.000 0.800 276 P CB 0.000 31.483 31.700 -0.361 0.000 0.726