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 1tld_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.108 176.117 -0.015 0.000 1.063 16 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 17 V N 4.383 124.299 119.914 0.004 0.000 2.394 17 V HA 0.688 4.805 4.120 -0.005 0.000 0.282 17 V C 1.157 177.251 176.094 0.001 0.000 1.031 17 V CA 0.662 62.961 62.300 -0.002 0.000 0.881 17 V CB 1.200 33.027 31.823 0.007 0.000 0.982 17 V HN 1.151 nan 8.190 nan 0.000 0.451 18 G N 3.613 112.407 108.800 -0.009 0.000 2.143 18 G HA2 -0.149 3.808 3.960 -0.005 0.000 0.249 18 G HA3 -0.149 3.808 3.960 -0.005 0.000 0.249 18 G C 0.474 175.381 174.900 0.011 0.000 0.981 18 G CA 0.163 45.255 45.100 -0.014 0.000 0.665 18 G HN 1.271 nan 8.290 nan 0.000 0.528 19 G N -0.701 108.106 108.800 0.011 0.000 2.641 19 G HA2 0.851 4.808 3.960 -0.005 0.000 0.239 19 G HA3 0.851 4.808 3.960 -0.005 0.000 0.239 19 G C -0.301 174.655 174.900 0.093 0.000 1.402 19 G CA -0.411 44.702 45.100 0.022 0.000 1.046 19 G HN 1.268 nan 8.290 nan 0.000 0.565 20 Y N -3.251 117.027 120.300 -0.037 0.000 2.609 20 Y HA 0.666 5.217 4.550 0.001 0.000 0.342 20 Y C -0.094 175.776 175.900 -0.050 0.000 1.058 20 Y CA -1.329 56.749 58.100 -0.037 0.000 1.055 20 Y CB 0.707 39.149 38.460 -0.031 0.000 1.292 20 Y HN 0.384 nan 8.280 nan 0.000 0.476 21 T N 1.748 116.358 114.554 0.093 0.000 2.784 21 T HA 0.034 4.381 4.350 -0.005 0.000 0.291 21 T C 0.867 175.592 174.700 0.041 0.000 0.942 21 T CA -0.161 61.944 62.100 0.009 0.000 1.161 21 T CB -0.001 68.892 68.868 0.041 0.000 0.885 21 T HN 0.909 nan 8.240 nan 0.000 0.534 22 c N 2.758 121.283 118.600 -0.126 0.000 2.413 22 c HA 0.263 4.830 4.570 -0.005 0.000 0.276 22 c C 1.725 175.832 174.090 0.028 0.000 1.248 22 c CA 0.537 56.814 56.329 -0.087 0.000 1.742 22 c CB -1.656 40.732 42.510 -0.205 0.000 2.017 22 c HN 1.248 nan 8.230 nan 0.000 0.481 23 G N -0.603 108.198 108.800 0.001 0.000 3.069 23 G HA2 0.414 4.371 3.960 -0.005 0.000 0.686 23 G HA3 0.414 4.371 3.960 -0.005 0.000 0.686 23 G C -0.435 174.462 174.900 -0.004 0.000 1.161 23 G CA -0.465 44.644 45.100 0.015 0.000 0.804 23 G HN 1.081 nan 8.290 nan 0.000 0.608 24 A N 2.690 125.517 122.820 0.013 0.000 2.566 24 A HA 0.472 4.789 4.320 -0.005 0.000 0.245 24 A C 1.529 179.118 177.584 0.008 0.000 1.056 24 A CA 1.142 53.191 52.037 0.019 0.000 0.757 24 A CB -0.122 18.897 19.000 0.033 0.000 0.979 24 A HN 2.058 nan 8.150 nan 0.000 0.508 25 N N 0.856 119.558 118.700 0.003 0.000 2.708 25 N HA -0.210 4.527 4.740 -0.005 0.000 0.251 25 N C 0.935 176.429 175.510 -0.026 0.000 1.123 25 N CA 1.643 54.689 53.050 -0.007 0.000 0.739 25 N CB -1.863 36.632 38.487 0.014 0.000 1.113 25 N HN 1.096 nan 8.380 nan 0.000 0.561 26 T N -3.791 110.738 114.554 -0.042 0.000 3.085 26 T HA 0.171 4.517 4.350 -0.005 0.000 0.263 26 T C 0.885 175.537 174.700 -0.079 0.000 1.127 26 T CA 0.639 62.719 62.100 -0.034 0.000 1.103 26 T CB 0.294 69.155 68.868 -0.011 0.000 0.921 26 T HN 0.054 nan 8.240 nan 0.000 0.510 27 V N 2.923 122.725 119.914 -0.185 0.000 2.320 27 V HA 0.315 4.432 4.120 -0.005 0.000 0.257 27 V C -1.924 173.852 176.094 -0.530 0.000 0.996 27 V CA -1.554 60.485 62.300 -0.435 0.000 0.928 27 V CB 1.017 32.540 31.823 -0.500 0.000 1.169 27 V HN 0.161 nan 8.190 nan 0.000 0.475 28 P HA -0.083 nan 4.420 nan 0.000 0.233 28 P C 1.039 178.313 177.300 -0.043 0.000 1.167 28 P CA 0.939 63.986 63.100 -0.089 0.000 0.770 28 P CB -0.014 31.708 31.700 0.037 0.000 0.837 29 Y N -1.500 118.826 120.300 0.043 0.000 2.482 29 Y HA 0.345 4.891 4.550 -0.007 0.000 0.270 29 Y C 1.106 177.046 175.900 0.066 0.000 1.152 29 Y CA -0.979 57.153 58.100 0.054 0.000 1.292 29 Y CB -1.231 37.257 38.460 0.046 0.000 1.070 29 Y HN -0.161 nan 8.280 nan 0.000 0.528 30 Q N 2.799 122.431 119.800 -0.280 0.000 2.313 30 Q HA 0.388 4.725 4.340 -0.005 0.000 0.266 30 Q C -0.420 175.652 176.000 0.120 0.000 0.989 30 Q CA -0.387 55.365 55.803 -0.084 0.000 0.890 30 Q CB 1.274 29.863 28.738 -0.249 0.000 1.200 30 Q HN 0.360 nan 8.270 nan 0.000 0.396 31 V N 1.184 121.211 119.914 0.189 0.000 2.919 31 V HA 0.808 4.925 4.120 -0.005 0.000 0.316 31 V C -0.714 175.542 176.094 0.269 0.000 1.077 31 V CA -0.657 61.762 62.300 0.199 0.000 0.977 31 V CB 2.079 33.964 31.823 0.103 0.000 1.039 31 V HN 0.758 nan 8.190 nan 0.000 0.441 32 S N 3.428 119.189 115.700 0.103 0.000 2.437 32 S HA 0.670 5.137 4.470 -0.005 0.000 0.305 32 S C -0.628 173.841 174.600 -0.217 0.000 1.109 32 S CA -0.741 57.438 58.200 -0.035 0.000 1.099 32 S CB 0.362 63.333 63.200 -0.381 0.000 1.004 32 S HN 0.775 nan 8.310 nan 0.000 0.475 33 L N 5.555 126.518 121.223 -0.433 0.000 2.276 33 L HA 0.513 4.850 4.340 -0.005 0.000 0.286 33 L C 0.695 177.031 176.870 -0.890 0.000 1.061 33 L CA -0.581 53.840 54.840 -0.699 0.000 0.807 33 L CB 0.867 42.297 42.059 -1.048 0.000 1.177 33 L HN 0.677 nan 8.230 nan 0.000 0.429 38 G N 0.640 109.332 108.800 -0.179 0.000 2.157 38 G HA2 -0.126 3.831 3.960 -0.005 0.000 0.248 38 G HA3 -0.126 3.831 3.960 -0.005 0.000 0.248 38 G C -0.189 174.775 174.900 0.107 0.000 0.979 38 G CA 0.838 45.925 45.100 -0.020 0.000 0.650 38 G HN 2.099 nan 8.290 nan 0.000 0.529 39 Y N -3.015 117.251 120.300 -0.056 0.000 2.687 39 Y HA 0.665 5.212 4.550 -0.005 0.000 0.338 39 Y C -0.559 175.327 175.900 -0.023 0.000 1.189 39 Y CA -1.546 56.523 58.100 -0.052 0.000 1.097 39 Y CB 0.139 38.565 38.460 -0.056 0.000 1.342 39 Y HN 0.474 nan 8.280 nan 0.000 0.461 40 H N 2.816 121.811 119.070 -0.126 0.000 2.848 40 H HA 0.361 4.914 4.556 -0.005 0.000 0.317 40 H C -0.079 175.227 175.328 -0.036 0.000 1.046 40 H CA 0.235 56.150 56.048 -0.223 0.000 1.470 40 H CB 0.588 30.198 29.762 -0.254 0.000 1.483 40 H HN 0.667 nan 8.280 nan 0.000 0.548 41 F N 1.067 120.483 119.950 -0.890 0.000 2.834 41 F HA 0.443 4.968 4.527 -0.004 0.000 0.332 41 F C -0.445 175.071 175.800 -0.473 0.000 1.056 41 F CA -0.681 57.020 58.000 -0.499 0.000 1.178 41 F CB 0.061 38.871 39.000 -0.316 0.000 1.037 41 F HN 0.467 nan 8.300 nan 0.000 0.580 42 c N 0.481 118.387 118.600 -1.156 0.000 3.312 42 c HA 0.757 5.324 4.570 -0.005 0.000 0.332 42 c C 0.658 174.527 174.090 -0.369 0.000 1.340 42 c CA -0.514 55.486 56.329 -0.549 0.000 1.265 42 c CB 1.168 43.399 42.510 -0.465 0.000 1.563 42 c HN 0.696 nan 8.230 nan 0.000 0.471 43 G N -0.155 108.639 108.800 -0.010 0.000 2.557 43 G HA2 0.824 4.781 3.960 -0.005 0.000 0.302 43 G HA3 0.824 4.781 3.960 -0.005 0.000 0.302 43 G C -0.224 174.695 174.900 0.033 0.000 1.311 43 G CA 0.199 45.382 45.100 0.138 0.000 1.030 43 G HN 1.528 nan 8.290 nan 0.000 0.509 44 G N -2.067 106.790 108.800 0.095 0.000 2.441 44 G HA2 0.511 4.468 3.960 -0.005 0.000 0.294 44 G HA3 0.511 4.468 3.960 -0.005 0.000 0.294 44 G C -1.410 173.577 174.900 0.144 0.000 1.393 44 G CA -0.278 44.876 45.100 0.089 0.000 0.796 44 G HN 0.925 nan 8.290 nan 0.000 0.494 45 S N -0.652 115.143 115.700 0.159 0.000 2.557 45 S HA 0.529 4.996 4.470 -0.005 0.000 0.291 45 S C -0.798 173.913 174.600 0.186 0.000 1.116 45 S CA -0.519 57.813 58.200 0.220 0.000 0.992 45 S CB 1.748 65.071 63.200 0.205 0.000 1.028 45 S HN 0.797 nan 8.310 nan 0.000 0.484 46 L N 4.766 126.114 121.223 0.208 0.000 2.369 46 L HA 0.415 4.752 4.340 -0.005 0.000 0.279 46 L C 0.531 177.492 176.870 0.153 0.000 1.108 46 L CA 0.272 55.216 54.840 0.173 0.000 0.852 46 L CB -0.025 42.134 42.059 0.166 0.000 1.169 46 L HN 0.808 nan 8.230 nan 0.000 0.452 47 I N 2.060 122.716 120.570 0.143 0.000 4.057 47 I HA 0.359 4.526 4.170 -0.005 0.000 0.334 47 I C 0.241 176.421 176.117 0.105 0.000 1.308 47 I CA -0.177 61.185 61.300 0.103 0.000 1.125 47 I CB -0.389 37.662 38.000 0.084 0.000 1.034 47 I HN 0.716 nan 8.210 nan 0.000 0.401 48 N N 0.037 118.824 118.700 0.144 0.000 3.373 48 N HA -0.001 4.736 4.740 -0.005 0.000 0.275 48 N C 0.181 175.774 175.510 0.139 0.000 1.489 48 N CA 0.085 53.215 53.050 0.135 0.000 0.872 48 N CB 0.634 39.206 38.487 0.142 0.000 1.555 48 N HN -0.058 nan 8.380 nan 0.000 0.500 49 S N -1.151 114.617 115.700 0.113 0.000 2.442 49 S HA -0.203 4.264 4.470 -0.005 0.000 0.236 49 S C 1.328 175.963 174.600 0.059 0.000 1.007 49 S CA 1.506 59.754 58.200 0.080 0.000 0.965 49 S CB -0.302 62.932 63.200 0.057 0.000 0.773 49 S HN 0.660 nan 8.310 nan 0.000 0.504 50 Q N -1.028 118.822 119.800 0.082 0.000 2.189 50 Q HA 0.349 4.686 4.340 -0.005 0.000 0.223 50 Q C -1.243 174.625 176.000 -0.221 0.000 0.828 50 Q CA -0.400 55.355 55.803 -0.080 0.000 0.967 50 Q CB 0.578 29.241 28.738 -0.124 0.000 1.139 50 Q HN 0.670 nan 8.270 nan 0.000 0.497 51 W N -0.267 121.043 121.300 0.016 0.000 2.957 51 W HA 0.575 5.232 4.660 -0.006 0.000 0.336 51 W C -1.217 175.319 176.519 0.029 0.000 1.087 51 W CA -0.734 56.619 57.345 0.014 0.000 1.235 51 W CB 1.632 31.092 29.460 -0.000 0.000 1.399 51 W HN -0.339 nan 8.180 nan 0.000 0.480 52 V N 3.615 123.697 119.914 0.280 0.000 2.628 52 V HA 0.569 4.686 4.120 -0.005 0.000 0.306 52 V C -0.481 175.738 176.094 0.207 0.000 1.045 52 V CA -1.104 61.313 62.300 0.195 0.000 0.905 52 V CB 1.816 33.708 31.823 0.114 0.000 0.997 52 V HN 0.278 nan 8.190 nan 0.000 0.436 53 V N 3.183 123.196 119.914 0.166 0.000 2.483 53 V HA 0.754 4.871 4.120 -0.005 0.000 0.295 53 V C 0.193 176.353 176.094 0.110 0.000 1.035 53 V CA 0.202 62.592 62.300 0.149 0.000 0.896 53 V CB 1.760 33.666 31.823 0.138 0.000 0.986 53 V HN 1.003 nan 8.190 nan 0.000 0.447 54 S N 2.741 118.494 115.700 0.087 0.000 2.973 54 S HA 0.871 5.338 4.470 -0.005 0.000 0.317 54 S C -0.651 173.948 174.600 -0.002 0.000 1.196 54 S CA 0.097 58.317 58.200 0.035 0.000 0.894 54 S CB 1.613 64.816 63.200 0.004 0.000 1.292 54 S HN 1.131 nan 8.310 nan 0.000 0.614 55 A N 0.584 123.361 122.820 -0.071 0.000 2.310 55 A HA 0.758 5.075 4.320 -0.005 0.000 0.299 55 A C 1.231 178.708 177.584 -0.178 0.000 1.147 55 A CA 0.143 52.105 52.037 -0.125 0.000 0.818 55 A CB 0.398 19.259 19.000 -0.231 0.000 1.096 55 A HN 1.398 nan 8.150 nan 0.000 0.495 56 A N 1.102 123.773 122.820 -0.249 0.000 1.940 56 A HA -0.196 4.121 4.320 -0.005 0.000 0.219 56 A C 1.757 179.104 177.584 -0.396 0.000 1.176 56 A CA 1.906 53.667 52.037 -0.460 0.000 0.631 56 A CB -1.050 17.299 19.000 -1.085 0.000 0.814 56 A HN 1.106 nan 8.150 nan 0.000 0.446 57 H N -2.195 116.701 119.070 -0.289 0.000 2.563 57 H HA 0.009 4.562 4.556 -0.005 0.000 0.272 57 H C 1.336 176.702 175.328 0.062 0.000 1.005 57 H CA 1.146 57.178 56.048 -0.028 0.000 1.171 57 H CB -0.624 29.207 29.762 0.116 0.000 1.351 57 H HN 0.408 nan 8.280 nan 0.000 0.602 58 c N 0.849 119.327 118.600 -0.204 0.000 2.626 58 c HA 0.063 4.630 4.570 -0.005 0.000 0.266 58 c C 0.957 175.106 174.090 0.098 0.000 1.317 58 c CA -0.607 55.711 56.329 -0.017 0.000 1.716 58 c CB -2.061 40.404 42.510 -0.075 0.000 1.819 58 c HN 0.601 nan 8.230 nan 0.000 0.578 59 Y N 3.138 123.431 120.300 -0.011 0.000 2.721 59 Y HA 0.178 4.725 4.550 -0.005 0.000 0.329 59 Y C 0.458 176.344 175.900 -0.023 0.000 1.211 59 Y CA 1.132 59.233 58.100 0.001 0.000 1.512 59 Y CB 0.056 38.503 38.460 -0.021 0.000 1.249 59 Y HN 0.241 nan 8.280 nan 0.000 0.549 60 K N 3.318 123.044 120.400 -1.124 0.000 2.495 60 K HA 0.420 4.737 4.320 -0.005 0.000 0.268 60 K C -0.969 175.078 176.600 -0.922 0.000 1.008 60 K CA -0.968 54.745 56.287 -0.957 0.000 0.882 60 K CB 2.043 34.141 32.500 -0.670 0.000 1.443 60 K HN 0.665 nan 8.250 nan 0.000 0.447 61 S N -0.814 114.585 115.700 -0.501 0.000 2.652 61 S HA 0.534 5.001 4.470 -0.005 0.000 0.270 61 S C 0.815 175.301 174.600 -0.190 0.000 1.243 61 S CA 0.050 58.112 58.200 -0.230 0.000 0.999 61 S CB 1.168 64.316 63.200 -0.086 0.000 0.973 61 S HN 0.949 nan 8.310 nan 0.000 0.544 62 G N 0.159 108.892 108.800 -0.112 0.000 2.132 62 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.228 62 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.228 62 G C -0.162 174.684 174.900 -0.090 0.000 1.000 62 G CA -0.297 44.744 45.100 -0.099 0.000 0.693 62 G HN 0.681 nan 8.290 nan 0.000 0.515 63 I N 0.750 121.282 120.570 -0.063 0.000 2.441 63 I HA 0.292 4.459 4.170 -0.005 0.000 0.287 63 I C 0.699 176.785 176.117 -0.051 0.000 1.049 63 I CA -0.130 61.162 61.300 -0.013 0.000 1.381 63 I CB 1.444 39.464 38.000 0.032 0.000 1.409 63 I HN 0.233 nan 8.210 nan 0.000 0.523 64 Q N 5.821 125.570 119.800 -0.085 0.000 2.307 64 Q HA 0.432 4.769 4.340 -0.005 0.000 0.262 64 Q C -1.369 174.537 176.000 -0.157 0.000 0.961 64 Q CA -0.750 54.980 55.803 -0.121 0.000 0.882 64 Q CB 1.922 30.558 28.738 -0.171 0.000 1.264 64 Q HN 0.489 nan 8.270 nan 0.000 0.446 65 V N 5.126 124.976 119.914 -0.106 0.000 2.432 65 V HA 0.352 4.469 4.120 -0.005 0.000 0.271 65 V C -0.055 176.000 176.094 -0.065 0.000 1.046 65 V CA -0.260 61.984 62.300 -0.092 0.000 0.945 65 V CB 0.953 32.752 31.823 -0.040 0.000 0.992 65 V HN 0.715 nan 8.190 nan 0.000 0.471 66 R N 5.567 126.005 120.500 -0.102 0.000 2.288 66 R HA 0.640 4.977 4.340 -0.005 0.000 0.326 66 R C -0.874 175.472 176.300 0.077 0.000 0.959 66 R CA -0.495 55.599 56.100 -0.009 0.000 0.834 66 R CB 1.264 31.415 30.300 -0.248 0.000 1.157 66 R HN 0.592 nan 8.270 nan 0.000 0.470 70 E N 0.334 120.643 120.200 0.183 0.000 2.343 70 E HA 0.374 4.721 4.350 -0.005 0.000 0.269 70 E C 0.195 176.982 176.600 0.311 0.000 1.047 70 E CA -0.097 56.426 56.400 0.205 0.000 0.874 70 E CB 2.436 32.189 29.700 0.089 0.000 1.033 70 E HN 0.228 nan 8.360 nan 0.000 0.409 71 D N 0.511 121.067 120.400 0.259 0.000 3.195 71 D HA -0.061 4.576 4.640 -0.005 0.000 0.245 71 D C -0.121 176.391 176.300 0.353 0.000 1.462 71 D CA -0.095 54.084 54.000 0.297 0.000 1.259 71 D CB 0.285 41.173 40.800 0.146 0.000 1.199 71 D HN 0.218 nan 8.370 nan 0.000 0.345 72 N N 1.164 119.974 118.700 0.183 0.000 2.401 72 N HA 0.087 4.824 4.740 -0.005 0.000 0.255 72 N C 1.122 176.644 175.510 0.020 0.000 1.110 72 N CA -0.079 53.047 53.050 0.127 0.000 0.949 72 N CB 0.687 39.223 38.487 0.081 0.000 1.110 72 N HN 0.436 nan 8.380 nan 0.000 0.490 73 I N 0.343 120.845 120.570 -0.114 0.000 3.291 73 I HA 0.076 4.243 4.170 -0.005 0.000 0.279 73 I C 0.575 176.608 176.117 -0.140 0.000 1.294 73 I CA 0.460 61.583 61.300 -0.294 0.000 1.428 73 I CB -0.040 37.546 38.000 -0.689 0.000 1.070 73 I HN 0.214 nan 8.210 nan 0.000 0.478 74 N N 0.852 119.519 118.700 -0.055 0.000 2.282 74 N HA 0.227 4.964 4.740 -0.005 0.000 0.185 74 N C 0.011 175.529 175.510 0.013 0.000 1.099 74 N CA 0.352 53.393 53.050 -0.016 0.000 0.878 74 N CB 1.573 40.061 38.487 0.002 0.000 0.993 74 N HN 0.189 nan 8.380 nan 0.000 0.481 75 V N 1.233 121.162 119.914 0.024 0.000 2.680 75 V HA 0.340 4.457 4.120 -0.005 0.000 0.309 75 V C 0.040 176.161 176.094 0.045 0.000 1.052 75 V CA -0.892 61.429 62.300 0.034 0.000 0.908 75 V CB 2.785 34.627 31.823 0.031 0.000 1.001 75 V HN -0.281 nan 8.190 nan 0.000 0.431 76 V N 3.959 123.898 119.914 0.041 0.000 2.405 76 V HA 0.219 4.336 4.120 -0.005 0.000 0.264 76 V C 0.886 176.983 176.094 0.005 0.000 1.048 76 V CA 0.186 62.499 62.300 0.021 0.000 0.966 76 V CB 0.585 32.402 31.823 -0.009 0.000 1.015 76 V HN 1.041 nan 8.190 nan 0.000 0.477 77 E N 3.505 123.709 120.200 0.007 0.000 2.447 77 E HA 0.437 4.784 4.350 -0.005 0.000 0.204 77 E C 0.948 177.545 176.600 -0.006 0.000 0.977 77 E CA 0.508 56.912 56.400 0.007 0.000 0.950 77 E CB 0.953 30.668 29.700 0.025 0.000 0.975 77 E HN 0.932 nan 8.360 nan 0.000 0.496 78 G N 1.411 110.197 108.800 -0.023 0.000 2.440 78 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.684 78 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.684 78 G C -0.378 174.507 174.900 -0.025 0.000 1.309 78 G CA -0.487 44.594 45.100 -0.031 0.000 0.931 78 G HN 0.044 nan 8.290 nan 0.000 0.612 79 N N -1.158 117.524 118.700 -0.030 0.000 2.713 79 N HA -0.171 4.566 4.740 -0.005 0.000 0.251 79 N C 0.251 175.751 175.510 -0.017 0.000 1.117 79 N CA 2.167 55.207 53.050 -0.016 0.000 0.770 79 N CB -0.583 37.908 38.487 0.008 0.000 1.137 79 N HN 0.846 nan 8.380 nan 0.000 0.566 80 E N 0.598 120.760 120.200 -0.064 0.000 2.266 80 E HA 0.400 4.747 4.350 -0.005 0.000 0.277 80 E C -0.025 176.495 176.600 -0.134 0.000 1.018 80 E CA -0.091 56.267 56.400 -0.070 0.000 0.840 80 E CB 1.041 30.645 29.700 -0.160 0.000 1.082 80 E HN 0.116 nan 8.360 nan 0.000 0.395 81 Q N 2.097 121.884 119.800 -0.022 0.000 2.292 81 Q HA 0.385 4.722 4.340 -0.005 0.000 0.270 81 Q C -1.074 175.048 176.000 0.203 0.000 1.024 81 Q CA -0.320 55.470 55.803 -0.020 0.000 0.768 81 Q CB 1.744 30.494 28.738 0.019 0.000 1.250 81 Q HN 0.502 nan 8.270 nan 0.000 0.447 82 F N 3.978 123.909 119.950 -0.032 0.000 2.385 82 F HA 0.539 5.062 4.527 -0.006 0.000 0.360 82 F C 0.099 175.874 175.800 -0.040 0.000 1.122 82 F CA -0.905 57.070 58.000 -0.042 0.000 1.090 82 F CB 0.915 39.888 39.000 -0.045 0.000 1.150 82 F HN 0.271 nan 8.300 nan 0.000 0.472 83 I N 2.343 122.995 120.570 0.137 0.000 2.499 83 I HA 0.187 4.354 4.170 -0.005 0.000 0.288 83 I C -0.256 175.864 176.117 0.004 0.000 1.048 83 I CA -0.633 60.697 61.300 0.050 0.000 1.062 83 I CB 2.091 40.104 38.000 0.021 0.000 1.238 83 I HN 0.414 nan 8.210 nan 0.000 0.426 84 S N 3.839 119.534 115.700 -0.009 0.000 2.560 84 S HA 0.339 4.806 4.470 -0.005 0.000 0.284 84 S C 0.430 175.000 174.600 -0.050 0.000 1.327 84 S CA -0.612 57.569 58.200 -0.032 0.000 1.055 84 S CB 0.958 64.141 63.200 -0.028 0.000 0.868 84 S HN 0.692 nan 8.310 nan 0.000 0.506 85 A N 2.131 124.920 122.820 -0.052 0.000 2.440 85 A HA 0.381 4.698 4.320 -0.005 0.000 0.251 85 A C 1.277 178.823 177.584 -0.063 0.000 1.089 85 A CA -0.209 51.790 52.037 -0.063 0.000 0.779 85 A CB 0.370 19.350 19.000 -0.034 0.000 1.022 85 A HN 0.797 nan 8.150 nan 0.000 0.492 86 S N 1.654 117.295 115.700 -0.097 0.000 2.452 86 S HA 0.169 4.636 4.470 -0.005 0.000 0.225 86 S C 0.683 175.246 174.600 -0.063 0.000 1.057 86 S CA 0.837 58.984 58.200 -0.089 0.000 0.949 86 S CB -0.141 62.978 63.200 -0.136 0.000 0.836 86 S HN 0.690 nan 8.310 nan 0.000 0.518 87 K N 0.678 121.027 120.400 -0.085 0.000 2.422 87 K HA 0.588 4.905 4.320 -0.005 0.000 0.251 87 K C -1.650 174.967 176.600 0.029 0.000 0.933 87 K CA -0.310 55.964 56.287 -0.022 0.000 0.798 87 K CB 2.210 34.688 32.500 -0.037 0.000 1.238 87 K HN -0.014 nan 8.250 nan 0.000 0.428 88 S N 2.468 118.232 115.700 0.107 0.000 2.774 88 S HA 0.455 4.922 4.470 -0.005 0.000 0.297 88 S C -0.718 173.971 174.600 0.149 0.000 1.143 88 S CA -0.636 57.669 58.200 0.174 0.000 1.090 88 S CB 0.253 63.631 63.200 0.298 0.000 1.019 88 S HN 0.411 nan 8.310 nan 0.000 0.482 89 I N 3.557 124.232 120.570 0.175 0.000 2.347 89 I HA 0.275 4.442 4.170 -0.005 0.000 0.283 89 I C -0.208 176.031 176.117 0.204 0.000 1.058 89 I CA -0.644 60.756 61.300 0.167 0.000 1.202 89 I CB 0.951 39.063 38.000 0.187 0.000 1.386 89 I HN 0.226 nan 8.210 nan 0.000 0.475 90 V N 5.500 125.465 119.914 0.085 0.000 2.637 90 V HA -0.014 4.103 4.120 -0.005 0.000 0.296 90 V C 0.865 177.053 176.094 0.156 0.000 1.046 90 V CA -0.295 62.039 62.300 0.058 0.000 1.066 90 V CB 0.582 32.350 31.823 -0.091 0.000 0.968 90 V HN 0.583 nan 8.190 nan 0.000 0.483 91 H N 8.153 127.229 119.070 0.009 0.000 3.094 91 H HA 0.015 4.568 4.556 -0.005 0.000 0.320 91 H C -1.609 173.707 175.328 -0.019 0.000 1.000 91 H CA -1.078 54.865 56.048 -0.175 0.000 1.413 91 H CB 1.529 30.979 29.762 -0.519 0.000 1.405 91 H HN 0.411 nan 8.280 nan 0.000 0.586 92 P HA -0.069 nan 4.420 nan 0.000 0.223 92 P C 0.708 178.084 177.300 0.126 0.000 1.144 92 P CA 0.962 64.063 63.100 0.003 0.000 0.783 92 P CB 0.419 32.094 31.700 -0.040 0.000 0.771 93 S N -2.216 113.686 115.700 0.337 0.000 2.575 93 S HA 0.105 4.572 4.470 -0.005 0.000 0.237 93 S C 0.154 174.858 174.600 0.174 0.000 0.975 93 S CA -0.648 57.696 58.200 0.240 0.000 0.960 93 S CB -0.892 62.453 63.200 0.241 0.000 0.822 93 S HN 0.189 nan 8.310 nan 0.000 0.472 94 Y N 3.514 123.871 120.300 0.095 0.000 2.721 94 Y HA 0.082 4.629 4.550 -0.005 0.000 0.329 94 Y C 0.253 176.148 175.900 -0.008 0.000 1.211 94 Y CA 0.154 58.257 58.100 0.005 0.000 1.512 94 Y CB 0.272 38.746 38.460 0.023 0.000 1.249 94 Y HN 0.085 nan 8.280 nan 0.000 0.549 95 N N 3.905 122.240 118.700 -0.608 0.000 2.446 95 N HA 0.055 4.792 4.740 -0.005 0.000 0.265 95 N C 0.026 174.999 175.510 -0.894 0.000 0.975 95 N CA 0.059 52.738 53.050 -0.619 0.000 0.928 95 N CB 1.545 39.848 38.487 -0.307 0.000 1.160 95 N HN 0.776 nan 8.380 nan 0.000 0.495 96 S N 2.439 117.627 115.700 -0.854 0.000 2.607 96 S HA 0.033 4.500 4.470 -0.005 0.000 0.224 96 S C 0.959 175.378 174.600 -0.302 0.000 0.969 96 S CA 0.360 58.221 58.200 -0.566 0.000 0.927 96 S CB -0.203 62.852 63.200 -0.242 0.000 0.772 96 S HN 0.642 nan 8.310 nan 0.000 0.533 97 N N 1.155 119.679 118.700 -0.293 0.000 2.402 97 N HA 0.003 4.740 4.740 -0.005 0.000 0.174 97 N C 1.707 177.047 175.510 -0.284 0.000 1.027 97 N CA 1.262 54.171 53.050 -0.235 0.000 0.891 97 N CB 0.090 38.469 38.487 -0.181 0.000 1.016 97 N HN 0.668 nan 8.380 nan 0.000 0.439 98 T N -1.647 112.728 114.554 -0.297 0.000 3.037 98 T HA 0.224 4.571 4.350 -0.005 0.000 0.252 98 T C 0.907 175.373 174.700 -0.390 0.000 1.073 98 T CA -0.097 61.808 62.100 -0.325 0.000 1.091 98 T CB 0.048 68.787 68.868 -0.215 0.000 0.935 98 T HN 0.118 nan 8.240 nan 0.000 0.488 99 L N 0.795 121.835 121.223 -0.305 0.000 4.232 99 L HA -0.185 4.152 4.340 -0.005 0.000 0.415 99 L C 0.373 177.247 176.870 0.007 0.000 1.168 99 L CA 0.189 54.960 54.840 -0.115 0.000 0.966 99 L CB -2.365 39.558 42.059 -0.228 0.000 2.052 99 L HN 0.587 nan 8.230 nan 0.000 0.887 100 N N 1.337 120.003 118.700 -0.056 0.000 2.492 100 N HA 0.065 4.802 4.740 -0.005 0.000 0.262 100 N C 0.568 176.102 175.510 0.039 0.000 1.202 100 N CA 0.685 53.739 53.050 0.007 0.000 0.926 100 N CB 0.259 38.725 38.487 -0.035 0.000 1.078 100 N HN 0.374 nan 8.380 nan 0.000 0.454 101 N N 0.978 119.695 118.700 0.027 0.000 2.780 101 N HA -0.202 4.535 4.740 -0.005 0.000 0.248 101 N C -1.477 173.981 175.510 -0.086 0.000 1.102 101 N CA 0.342 53.300 53.050 -0.154 0.000 0.697 101 N CB -0.887 37.376 38.487 -0.374 0.000 1.028 101 N HN 0.601 nan 8.380 nan 0.000 0.554 102 D N 1.250 121.657 120.400 0.012 0.000 2.551 102 D HA 0.370 5.007 4.640 -0.005 0.000 0.223 102 D C -0.465 175.760 176.300 -0.125 0.000 1.144 102 D CA 0.118 54.149 54.000 0.051 0.000 1.025 102 D CB 0.009 40.942 40.800 0.222 0.000 1.085 102 D HN 0.479 nan 8.370 nan 0.000 0.506 103 I N 2.034 122.464 120.570 -0.234 0.000 2.692 103 I HA 0.421 4.588 4.170 -0.005 0.000 0.293 103 I C -1.843 174.245 176.117 -0.049 0.000 1.200 103 I CA -0.901 60.281 61.300 -0.197 0.000 1.036 103 I CB 1.682 39.412 38.000 -0.451 0.000 1.258 103 I HN 0.141 nan 8.210 nan 0.000 0.421 104 M N 7.398 127.038 119.600 0.066 0.000 2.433 104 M HA 0.521 4.997 4.480 -0.005 0.000 0.290 104 M C -2.205 174.232 176.300 0.228 0.000 1.173 104 M CA -0.697 54.701 55.300 0.164 0.000 0.905 104 M CB 1.819 34.468 32.600 0.081 0.000 1.692 104 M HN 0.423 nan 8.290 nan 0.000 0.462 105 L N 4.945 126.341 121.223 0.289 0.000 2.334 105 L HA 0.654 4.991 4.340 -0.005 0.000 0.275 105 L C -0.720 176.341 176.870 0.319 0.000 1.036 105 L CA -0.414 54.609 54.840 0.305 0.000 0.807 105 L CB 1.657 43.877 42.059 0.267 0.000 1.231 105 L HN 0.713 nan 8.230 nan 0.000 0.438 106 I N 2.245 122.998 120.570 0.305 0.000 2.466 106 I HA 0.329 4.496 4.170 -0.005 0.000 0.289 106 I C -0.117 175.962 176.117 -0.063 0.000 1.026 106 I CA -0.717 60.660 61.300 0.128 0.000 1.078 106 I CB 2.066 40.108 38.000 0.069 0.000 1.249 106 I HN 0.463 nan 8.210 nan 0.000 0.429 107 K N 6.961 127.111 120.400 -0.417 0.000 2.227 107 K HA 0.520 4.837 4.320 -0.005 0.000 0.280 107 K C -0.712 175.602 176.600 -0.477 0.000 1.041 107 K CA -0.546 55.177 56.287 -0.940 0.000 0.905 107 K CB 0.889 32.635 32.500 -1.257 0.000 1.068 107 K HN 0.554 nan 8.250 nan 0.000 0.470 108 L N 4.225 125.198 121.223 -0.417 0.000 2.439 108 L HA 0.070 4.407 4.340 -0.005 0.000 0.269 108 L C 1.464 178.210 176.870 -0.206 0.000 1.179 108 L CA -0.230 54.475 54.840 -0.225 0.000 0.828 108 L CB 0.556 42.524 42.059 -0.152 0.000 1.106 108 L HN 0.698 nan 8.230 nan 0.000 0.467 109 K N 0.769 121.091 120.400 -0.130 0.000 2.097 109 K HA -0.085 4.232 4.320 -0.005 0.000 0.206 109 K C 0.634 177.183 176.600 -0.085 0.000 1.049 109 K CA 0.844 57.072 56.287 -0.098 0.000 0.933 109 K CB 0.137 32.600 32.500 -0.061 0.000 0.717 109 K HN 0.550 nan 8.250 nan 0.000 0.442 110 S N -1.481 114.176 115.700 -0.073 0.000 2.570 110 S HA 0.689 5.156 4.470 -0.005 0.000 0.286 110 S C -1.375 173.193 174.600 -0.053 0.000 1.099 110 S CA -0.795 57.374 58.200 -0.053 0.000 0.913 110 S CB 1.468 64.649 63.200 -0.031 0.000 1.085 110 S HN 0.242 nan 8.310 nan 0.000 0.480 111 A N 2.565 125.362 122.820 -0.038 0.000 2.488 111 A HA 0.624 4.941 4.320 -0.005 0.000 0.249 111 A C 0.779 178.359 177.584 -0.006 0.000 1.083 111 A CA 0.202 52.226 52.037 -0.021 0.000 0.768 111 A CB -0.470 18.528 19.000 -0.003 0.000 1.017 111 A HN 1.378 nan 8.150 nan 0.000 0.496 112 A N 2.520 125.343 122.820 0.005 0.000 2.406 112 A HA 0.493 4.810 4.320 -0.005 0.000 0.243 112 A C 0.688 178.284 177.584 0.019 0.000 1.082 112 A CA -0.019 52.028 52.037 0.017 0.000 0.786 112 A CB -0.001 19.019 19.000 0.033 0.000 1.029 112 A HN 0.979 nan 8.150 nan 0.000 0.495 113 S N 1.374 117.084 115.700 0.017 0.000 2.399 113 S HA 0.374 4.841 4.470 -0.005 0.000 0.301 113 S C -0.377 174.237 174.600 0.024 0.000 1.093 113 S CA -0.462 57.748 58.200 0.016 0.000 1.077 113 S CB -0.112 63.092 63.200 0.006 0.000 0.980 113 S HN 0.449 nan 8.310 nan 0.000 0.494 114 L N 4.933 126.174 121.223 0.030 0.000 2.349 114 L HA 0.484 4.821 4.340 -0.005 0.000 0.275 114 L C 0.526 177.415 176.870 0.031 0.000 1.115 114 L CA 0.328 55.191 54.840 0.038 0.000 0.820 114 L CB 0.020 42.105 42.059 0.044 0.000 1.135 114 L HN 0.787 nan 8.230 nan 0.000 0.445 115 N N -0.976 117.745 118.700 0.034 0.000 3.522 115 N HA 0.227 4.964 4.740 -0.005 0.000 0.328 115 N C 0.386 175.916 175.510 0.033 0.000 1.623 115 N CA -0.065 53.002 53.050 0.028 0.000 0.812 115 N CB 0.109 38.608 38.487 0.020 0.000 2.008 115 N HN 0.202 nan 8.380 nan 0.000 0.601 116 S N -1.032 114.685 115.700 0.028 0.000 2.447 116 S HA -0.004 4.463 4.470 -0.005 0.000 0.233 116 S C 1.432 176.051 174.600 0.033 0.000 1.006 116 S CA 0.704 58.922 58.200 0.031 0.000 0.957 116 S CB -0.279 62.936 63.200 0.024 0.000 0.773 116 S HN 0.509 nan 8.310 nan 0.000 0.507 117 R N 0.080 120.598 120.500 0.029 0.000 2.223 117 R HA 0.375 4.712 4.340 -0.005 0.000 0.198 117 R C -0.492 175.830 176.300 0.036 0.000 0.984 117 R CA 0.336 56.453 56.100 0.028 0.000 1.018 117 R CB 0.495 30.809 30.300 0.023 0.000 0.945 117 R HN 0.303 nan 8.270 nan 0.000 0.479 118 V N 0.662 120.602 119.914 0.045 0.000 2.398 118 V HA 0.712 4.829 4.120 -0.005 0.000 0.282 118 V C -0.995 175.143 176.094 0.073 0.000 1.014 118 V CA -0.755 61.580 62.300 0.058 0.000 0.838 118 V CB 1.346 33.200 31.823 0.052 0.000 1.018 118 V HN 0.170 nan 8.190 nan 0.000 0.432 119 A N 3.393 126.274 122.820 0.102 0.000 2.572 119 A HA 0.914 5.231 4.320 -0.005 0.000 0.295 119 A C -0.114 177.568 177.584 0.163 0.000 1.072 119 A CA -0.353 51.754 52.037 0.118 0.000 0.691 119 A CB 2.038 21.109 19.000 0.119 0.000 1.291 119 A HN 0.953 nan 8.150 nan 0.000 0.404 120 S N 0.473 116.248 115.700 0.125 0.000 2.617 120 S HA 0.665 5.132 4.470 -0.005 0.000 0.269 120 S C -0.198 174.445 174.600 0.072 0.000 1.292 120 S CA -0.278 57.991 58.200 0.116 0.000 1.010 120 S CB 0.915 64.166 63.200 0.085 0.000 0.944 120 S HN 1.179 nan 8.310 nan 0.000 0.536 121 I N 1.658 122.230 120.570 0.002 0.000 2.441 121 I HA 0.431 4.598 4.170 -0.005 0.000 0.295 121 I C -0.160 175.899 176.117 -0.095 0.000 0.994 121 I CA -0.174 61.019 61.300 -0.178 0.000 1.144 121 I CB 1.821 39.500 38.000 -0.534 0.000 1.314 121 I HN 0.831 nan 8.210 nan 0.000 0.445 122 S N 6.846 122.489 115.700 -0.095 0.000 2.565 122 S HA 0.477 4.944 4.470 -0.005 0.000 0.276 122 S C -0.073 174.499 174.600 -0.047 0.000 1.326 122 S CA -0.604 57.565 58.200 -0.052 0.000 1.045 122 S CB 0.440 63.612 63.200 -0.046 0.000 0.918 122 S HN 0.478 nan 8.310 nan 0.000 0.505 123 L N 3.369 124.580 121.223 -0.020 0.000 2.418 123 L HA 0.383 4.720 4.340 -0.005 0.000 0.265 123 L C -1.988 174.879 176.870 -0.005 0.000 1.143 123 L CA -2.189 52.650 54.840 -0.001 0.000 0.809 123 L CB 0.264 42.333 42.059 0.016 0.000 1.124 123 L HN 0.374 nan 8.230 nan 0.000 0.456 124 P HA 0.103 nan 4.420 nan 0.000 0.272 124 P C -0.482 176.816 177.300 -0.003 0.000 1.223 124 P CA -0.379 62.717 63.100 -0.006 0.000 0.784 124 P CB 0.591 32.290 31.700 -0.001 0.000 0.923 128 c N 2.226 120.797 118.600 -0.048 0.000 2.657 128 c HA 0.788 5.355 4.570 -0.005 0.000 0.404 128 c C 1.539 175.566 174.090 -0.106 0.000 1.291 128 c CA 0.279 56.563 56.329 -0.075 0.000 2.218 128 c CB -0.201 42.267 42.510 -0.069 0.000 2.687 128 c HN 1.132 nan 8.230 nan 0.000 0.634 129 A N 2.642 125.362 122.820 -0.166 0.000 2.322 129 A HA 0.598 4.915 4.320 -0.005 0.000 0.269 129 A C 0.464 177.939 177.584 -0.182 0.000 1.094 129 A CA -0.070 51.858 52.037 -0.182 0.000 0.807 129 A CB 0.281 19.134 19.000 -0.245 0.000 1.047 129 A HN 1.097 nan 8.150 nan 0.000 0.487 133 G N 0.844 109.607 108.800 -0.062 0.000 2.199 133 G HA2 -0.103 3.854 3.960 -0.005 0.000 0.254 133 G HA3 -0.103 3.854 3.960 -0.005 0.000 0.254 133 G C 0.487 175.352 174.900 -0.060 0.000 0.982 133 G CA 0.641 45.708 45.100 -0.055 0.000 0.632 133 G HN 1.720 nan 8.290 nan 0.000 0.529 134 T N 1.131 115.639 114.554 -0.077 0.000 2.888 134 T HA 0.388 4.735 4.350 -0.005 0.000 0.301 134 T C 0.415 175.072 174.700 -0.071 0.000 1.001 134 T CA 0.651 62.706 62.100 -0.076 0.000 1.147 134 T CB 1.433 70.237 68.868 -0.105 0.000 0.931 134 T HN 0.555 nan 8.240 nan 0.000 0.541 135 Q N 2.056 121.828 119.800 -0.046 0.000 2.267 135 Q HA 0.416 4.753 4.340 -0.005 0.000 0.255 135 Q C -1.038 174.947 176.000 -0.025 0.000 0.923 135 Q CA -0.428 55.358 55.803 -0.029 0.000 0.925 135 Q CB 0.365 29.102 28.738 -0.002 0.000 1.195 135 Q HN 0.781 nan 8.270 nan 0.000 0.417 136 c N 2.856 121.443 118.600 -0.022 0.000 2.913 136 c HA 0.658 5.225 4.570 -0.005 0.000 0.322 136 c C -1.105 172.994 174.090 0.015 0.000 1.292 136 c CA -0.980 55.340 56.329 -0.015 0.000 1.649 136 c CB 1.260 43.743 42.510 -0.044 0.000 2.139 136 c HN 0.867 nan 8.230 nan 0.000 0.475 137 L N 2.110 123.349 121.223 0.027 0.000 2.298 137 L HA 0.690 5.027 4.340 -0.005 0.000 0.284 137 L C -0.813 176.071 176.870 0.023 0.000 1.013 137 L CA 0.007 54.873 54.840 0.043 0.000 0.824 137 L CB 0.390 42.496 42.059 0.078 0.000 1.221 137 L HN 0.557 nan 8.230 nan 0.000 0.418 138 I N 4.190 124.755 120.570 -0.008 0.000 2.412 138 I HA 0.618 4.785 4.170 -0.005 0.000 0.296 138 I C -0.183 175.896 176.117 -0.063 0.000 0.987 138 I CA -0.350 60.941 61.300 -0.016 0.000 1.180 138 I CB 1.795 39.790 38.000 -0.009 0.000 1.340 138 I HN 0.724 nan 8.210 nan 0.000 0.455 139 S N 3.312 118.972 115.700 -0.068 0.000 2.588 139 S HA 0.998 5.465 4.470 -0.005 0.000 0.275 139 S C -0.521 173.963 174.600 -0.193 0.000 1.130 139 S CA -0.797 57.287 58.200 -0.193 0.000 0.855 139 S CB 2.489 65.526 63.200 -0.272 0.000 1.116 139 S HN 1.081 nan 8.310 nan 0.000 0.472 140 G N -0.383 108.217 108.800 -0.334 0.000 2.356 140 G HA2 0.434 4.391 3.960 -0.005 0.000 0.294 140 G HA3 0.434 4.391 3.960 -0.005 0.000 0.294 140 G C -1.459 173.227 174.900 -0.358 0.000 1.423 140 G CA -0.799 44.158 45.100 -0.238 0.000 0.806 140 G HN 0.650 nan 8.290 nan 0.000 0.527 141 W N 1.156 122.382 121.300 -0.124 0.000 3.067 141 W HA 0.394 5.053 4.660 -0.002 0.000 0.417 141 W C 0.966 177.501 176.519 0.026 0.000 1.029 141 W CA -0.176 57.050 57.345 -0.200 0.000 1.992 141 W CB 1.065 30.159 29.460 -0.610 0.000 1.122 141 W HN 0.790 nan 8.180 nan 0.000 0.681 142 G N 1.111 110.082 108.800 0.286 0.000 2.588 142 G HA2 -0.025 3.932 3.960 -0.005 0.000 0.281 142 G HA3 -0.025 3.932 3.960 -0.005 0.000 0.281 142 G C -0.027 174.959 174.900 0.144 0.000 1.236 142 G CA -0.448 44.861 45.100 0.349 0.000 0.969 142 G HN -0.034 nan 8.290 nan 0.000 0.504 143 N N -0.843 117.835 118.700 -0.037 0.000 2.293 143 N HA -0.029 4.708 4.740 -0.005 0.000 0.253 143 N C 1.488 176.902 175.510 -0.159 0.000 1.248 143 N CA 0.891 53.709 53.050 -0.388 0.000 0.845 143 N CB 0.853 39.141 38.487 -0.331 0.000 1.073 143 N HN 0.478 nan 8.380 nan 0.000 0.464 144 T N -0.752 113.704 114.554 -0.163 0.000 3.069 144 T HA 0.243 4.590 4.350 -0.005 0.000 0.252 144 T C 0.138 174.799 174.700 -0.065 0.000 1.053 144 T CA -0.008 62.044 62.100 -0.080 0.000 0.964 144 T CB 0.156 68.991 68.868 -0.056 0.000 1.005 144 T HN 0.169 nan 8.240 nan 0.000 0.532 145 K N 1.197 121.546 120.400 -0.086 0.000 2.270 145 K HA 0.592 4.909 4.320 -0.005 0.000 0.255 145 K C 0.533 177.111 176.600 -0.036 0.000 0.936 145 K CA -0.531 55.724 56.287 -0.054 0.000 0.809 145 K CB 2.023 34.488 32.500 -0.060 0.000 1.131 145 K HN -0.004 nan 8.250 nan 0.000 0.427 146 S N 0.370 116.061 115.700 -0.015 0.000 2.414 146 S HA -0.055 4.412 4.470 -0.005 0.000 0.227 146 S C 0.811 175.413 174.600 0.003 0.000 1.022 146 S CA 0.554 58.755 58.200 0.001 0.000 0.958 146 S CB 0.198 63.402 63.200 0.007 0.000 0.797 146 S HN 0.555 nan 8.310 nan 0.000 0.493 147 S N 0.337 116.035 115.700 -0.002 0.000 2.664 147 S HA 0.618 5.085 4.470 -0.005 0.000 0.262 147 S C -0.028 174.568 174.600 -0.005 0.000 1.229 147 S CA 0.142 58.343 58.200 0.001 0.000 1.151 147 S CB 0.076 63.278 63.200 0.004 0.000 1.054 147 S HN 0.704 nan 8.310 nan 0.000 0.483 148 G N 1.972 110.768 108.800 -0.006 0.000 2.306 148 G HA2 0.144 4.101 3.960 -0.005 0.000 0.262 148 G HA3 0.144 4.101 3.960 -0.005 0.000 0.262 148 G C -0.485 174.399 174.900 -0.027 0.000 1.263 148 G CA -0.153 44.943 45.100 -0.007 0.000 1.088 148 G HN 1.213 nan 8.290 nan 0.000 0.489 149 T N -1.603 112.933 114.554 -0.030 0.000 2.881 149 T HA 0.727 5.074 4.350 -0.005 0.000 0.290 149 T C -0.776 173.867 174.700 -0.096 0.000 1.000 149 T CA 0.706 62.758 62.100 -0.079 0.000 0.978 149 T CB 1.535 70.417 68.868 0.024 0.000 0.997 149 T HN 2.046 nan 8.240 nan 0.000 0.443 150 S N 3.952 119.511 115.700 -0.235 0.000 2.614 150 S HA 0.466 4.933 4.470 -0.005 0.000 0.259 150 S C -1.842 172.598 174.600 -0.267 0.000 1.118 150 S CA -0.595 57.517 58.200 -0.145 0.000 1.065 150 S CB 0.260 63.420 63.200 -0.067 0.000 1.121 150 S HN 0.662 nan 8.310 nan 0.000 0.458 151 Y N 4.526 124.863 120.300 0.063 0.000 2.313 151 Y HA 0.483 5.030 4.550 -0.005 0.000 0.332 151 Y C -1.596 174.350 175.900 0.077 0.000 1.071 151 Y CA -1.489 56.660 58.100 0.082 0.000 1.169 151 Y CB 0.740 39.257 38.460 0.095 0.000 1.192 151 Y HN 0.491 nan 8.280 nan 0.000 0.487 152 P HA 0.168 nan 4.420 nan 0.000 0.276 152 P C -0.317 177.111 177.300 0.213 0.000 1.252 152 P CA -0.268 62.931 63.100 0.166 0.000 0.802 152 P CB 1.494 33.270 31.700 0.128 0.000 1.035 153 D N -0.757 119.745 120.400 0.169 0.000 2.201 153 D HA -0.001 4.636 4.640 -0.005 0.000 0.209 153 D C 0.657 177.118 176.300 0.268 0.000 0.961 153 D CA 0.928 55.024 54.000 0.159 0.000 0.861 153 D CB 0.023 40.884 40.800 0.102 0.000 0.997 153 D HN 0.274 nan 8.370 nan 0.000 0.486 154 V N -0.361 119.697 119.914 0.240 0.000 2.732 154 V HA 0.450 4.567 4.120 -0.005 0.000 0.310 154 V C -0.041 176.081 176.094 0.047 0.000 1.053 154 V CA -1.269 61.171 62.300 0.233 0.000 0.957 154 V CB 1.887 33.775 31.823 0.109 0.000 1.018 154 V HN -0.097 nan 8.190 nan 0.000 0.452 155 L N 3.697 124.831 121.223 -0.149 0.000 2.455 155 L HA 0.406 4.743 4.340 -0.005 0.000 0.272 155 L C 0.185 176.772 176.870 -0.472 0.000 1.174 155 L CA 0.685 55.055 54.840 -0.784 0.000 0.869 155 L CB -0.074 41.516 42.059 -0.781 0.000 1.130 155 L HN 0.754 nan 8.230 nan 0.000 0.474 156 K N 4.112 124.216 120.400 -0.493 0.000 2.156 156 K HA 0.516 4.833 4.320 -0.005 0.000 0.254 156 K C -1.039 175.300 176.600 -0.436 0.000 0.950 156 K CA -0.383 55.685 56.287 -0.366 0.000 0.849 156 K CB 1.631 33.989 32.500 -0.237 0.000 1.100 156 K HN 0.619 nan 8.250 nan 0.000 0.434 157 c N 1.954 120.195 118.600 -0.597 0.000 2.707 157 c HA 0.700 5.267 4.570 -0.005 0.000 0.313 157 c C -0.937 172.752 174.090 -0.669 0.000 1.209 157 c CA -0.823 55.080 56.329 -0.710 0.000 1.635 157 c CB 1.265 43.168 42.510 -1.011 0.000 2.206 157 c HN 0.742 nan 8.230 nan 0.000 0.485 158 L N 2.565 123.622 121.223 -0.277 0.000 2.526 158 L HA 0.511 4.848 4.340 -0.005 0.000 0.263 158 L C -1.071 175.860 176.870 0.101 0.000 0.943 158 L CA -0.211 54.625 54.840 -0.007 0.000 0.859 158 L CB 1.241 43.317 42.059 0.029 0.000 1.313 158 L HN 0.638 nan 8.230 nan 0.000 0.406 159 K N 3.990 124.524 120.400 0.223 0.000 2.234 159 K HA 0.868 5.185 4.320 -0.005 0.000 0.277 159 K C -0.910 175.821 176.600 0.219 0.000 1.038 159 K CA -0.338 56.062 56.287 0.189 0.000 0.888 159 K CB 1.614 34.230 32.500 0.193 0.000 1.091 159 K HN 0.710 nan 8.250 nan 0.000 0.467 160 A N 4.407 127.289 122.820 0.104 0.000 2.475 160 A HA 0.682 4.999 4.320 -0.005 0.000 0.301 160 A C -2.779 174.739 177.584 -0.109 0.000 1.059 160 A CA -1.673 50.355 52.037 -0.016 0.000 0.710 160 A CB 1.406 20.395 19.000 -0.019 0.000 1.288 160 A HN 0.408 nan 8.150 nan 0.000 0.408 161 P HA 0.511 nan 4.420 nan 0.000 0.285 161 P C -0.634 176.600 177.300 -0.109 0.000 1.269 161 P CA -0.460 62.555 63.100 -0.142 0.000 0.844 161 P CB 0.745 32.350 31.700 -0.159 0.000 1.094 162 I N 1.813 122.337 120.570 -0.077 0.000 2.517 162 I HA 0.067 4.234 4.170 -0.005 0.000 0.285 162 I C 0.989 177.095 176.117 -0.019 0.000 1.106 162 I CA -0.173 61.108 61.300 -0.031 0.000 1.402 162 I CB -0.132 37.771 38.000 -0.161 0.000 1.399 162 I HN 0.099 nan 8.210 nan 0.000 0.535 163 L N 5.309 126.557 121.223 0.040 0.000 2.475 163 L HA 0.227 4.564 4.340 -0.005 0.000 0.253 163 L C 0.935 177.824 176.870 0.030 0.000 1.198 163 L CA -0.476 54.378 54.840 0.024 0.000 0.814 163 L CB 0.517 42.600 42.059 0.039 0.000 1.134 163 L HN 0.683 nan 8.230 nan 0.000 0.478 164 S N -1.512 114.199 115.700 0.019 0.000 2.585 164 S HA 0.012 4.479 4.470 -0.005 0.000 0.273 164 S C 0.647 175.274 174.600 0.046 0.000 1.339 164 S CA -0.691 57.522 58.200 0.021 0.000 1.028 164 S CB 1.124 64.330 63.200 0.011 0.000 0.906 164 S HN 0.651 nan 8.310 nan 0.000 0.528 165 D N 1.274 121.702 120.400 0.046 0.000 2.182 165 D HA -0.097 4.540 4.640 -0.005 0.000 0.201 165 D C 1.805 178.139 176.300 0.056 0.000 0.986 165 D CA 1.204 55.242 54.000 0.063 0.000 0.847 165 D CB 0.004 40.833 40.800 0.048 0.000 0.942 165 D HN 0.596 nan 8.370 nan 0.000 0.467 166 S N -0.134 115.589 115.700 0.038 0.000 2.348 166 S HA -0.105 4.362 4.470 -0.005 0.000 0.221 166 S C 2.159 176.777 174.600 0.030 0.000 1.033 166 S CA 0.971 59.189 58.200 0.031 0.000 1.010 166 S CB 0.015 63.227 63.200 0.019 0.000 0.891 166 S HN 0.173 nan 8.310 nan 0.000 0.442 167 S N 0.009 115.724 115.700 0.026 0.000 2.423 167 S HA -0.111 4.356 4.470 -0.005 0.000 0.231 167 S C 2.058 176.674 174.600 0.027 0.000 1.014 167 S CA 0.797 59.007 58.200 0.017 0.000 0.965 167 S CB -0.516 62.690 63.200 0.011 0.000 0.785 167 S HN 0.688 nan 8.310 nan 0.000 0.495 168 c N 2.287 120.924 118.600 0.062 0.000 2.453 168 c HA 0.002 4.569 4.570 -0.005 0.000 0.277 168 c C 2.488 176.661 174.090 0.140 0.000 1.262 168 c CA 0.793 57.189 56.329 0.113 0.000 1.718 168 c CB -0.987 41.603 42.510 0.133 0.000 2.031 168 c HN 0.535 nan 8.230 nan 0.000 0.480 169 K N 1.102 121.567 120.400 0.107 0.000 2.097 169 K HA -0.100 4.217 4.320 -0.005 0.000 0.205 169 K C 2.180 178.820 176.600 0.067 0.000 1.050 169 K CA 1.770 58.120 56.287 0.105 0.000 0.938 169 K CB -0.291 32.259 32.500 0.082 0.000 0.718 169 K HN 0.704 nan 8.250 nan 0.000 0.442 170 S N 1.054 116.773 115.700 0.031 0.000 2.402 170 S HA -0.071 4.396 4.470 -0.005 0.000 0.229 170 S C 2.271 176.842 174.600 -0.049 0.000 1.021 170 S CA 0.853 59.052 58.200 -0.001 0.000 0.974 170 S CB -0.177 63.019 63.200 -0.007 0.000 0.800 170 S HN 0.287 nan 8.310 nan 0.000 0.484 171 A N 0.280 123.038 122.820 -0.103 0.000 1.929 171 A HA 0.219 4.536 4.320 -0.005 0.000 0.216 171 A C 0.748 178.042 177.584 -0.484 0.000 1.176 171 A CA 0.573 52.414 52.037 -0.328 0.000 0.628 171 A CB -0.455 18.271 19.000 -0.458 0.000 0.816 171 A HN 0.662 nan 8.150 nan 0.000 0.444 172 Y N -0.111 120.221 120.300 0.053 0.000 2.511 172 Y HA 0.282 4.829 4.550 -0.006 0.000 0.356 172 Y C -2.624 173.336 175.900 0.101 0.000 1.002 172 Y CA -2.581 55.582 58.100 0.105 0.000 1.127 172 Y CB 0.866 39.421 38.460 0.159 0.000 1.137 172 Y HN 0.139 nan 8.280 nan 0.000 0.652 173 P HA 0.056 nan 4.420 nan 0.000 0.264 173 P C 1.077 178.448 177.300 0.119 0.000 1.193 173 P CA 1.384 64.553 63.100 0.115 0.000 0.763 173 P CB 1.022 32.761 31.700 0.065 0.000 0.810 174 G N 3.258 112.118 108.800 0.101 0.000 2.189 174 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.267 174 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.267 174 G C 0.669 175.620 174.900 0.085 0.000 0.975 174 G CA 0.334 45.479 45.100 0.076 0.000 0.644 174 G HN 0.583 nan 8.290 nan 0.000 0.537 175 Q N -0.661 119.227 119.800 0.145 0.000 2.217 175 Q HA 0.389 4.726 4.340 -0.005 0.000 0.217 175 Q C 0.369 176.494 176.000 0.208 0.000 0.844 175 Q CA -0.086 55.800 55.803 0.137 0.000 0.957 175 Q CB 1.031 29.888 28.738 0.198 0.000 1.127 175 Q HN 0.496 nan 8.270 nan 0.000 0.503 176 I N 2.092 122.780 120.570 0.197 0.000 2.355 176 I HA 0.216 4.383 4.170 -0.005 0.000 0.288 176 I C 0.697 176.892 176.117 0.129 0.000 0.999 176 I CA -0.231 61.185 61.300 0.193 0.000 1.163 176 I CB 0.964 39.071 38.000 0.179 0.000 1.316 176 I HN 0.025 nan 8.210 nan 0.000 0.454 177 T N 1.299 115.926 114.554 0.122 0.000 2.884 177 T HA 0.243 4.590 4.350 -0.005 0.000 0.277 177 T C 1.301 176.052 174.700 0.086 0.000 0.976 177 T CA -0.102 62.048 62.100 0.083 0.000 0.956 177 T CB 1.238 70.144 68.868 0.063 0.000 1.113 177 T HN 0.568 nan 8.240 nan 0.000 0.554 178 S N 0.172 115.907 115.700 0.058 0.000 2.500 178 S HA -0.080 4.387 4.470 -0.005 0.000 0.239 178 S C 1.079 175.717 174.600 0.063 0.000 0.989 178 S CA 0.451 58.680 58.200 0.048 0.000 0.951 178 S CB -0.681 62.527 63.200 0.012 0.000 0.759 178 S HN 0.690 nan 8.310 nan 0.000 0.523 179 N N 0.853 119.605 118.700 0.086 0.000 2.251 179 N HA 0.384 5.121 4.740 -0.005 0.000 0.217 179 N C -0.397 175.238 175.510 0.208 0.000 1.124 179 N CA 0.235 53.367 53.050 0.136 0.000 0.843 179 N CB 0.281 38.866 38.487 0.163 0.000 1.024 179 N HN 0.552 nan 8.380 nan 0.000 0.501 180 M N 0.125 119.836 119.600 0.185 0.000 2.619 180 M HA 0.499 4.976 4.480 -0.005 0.000 0.297 180 M C -1.181 175.264 176.300 0.241 0.000 1.229 180 M CA -1.028 54.365 55.300 0.155 0.000 0.860 180 M CB 2.551 35.218 32.600 0.112 0.000 1.741 180 M HN -0.053 nan 8.290 nan 0.000 0.462 181 F N -1.346 118.655 119.950 0.085 0.000 2.662 181 F HA 0.807 5.331 4.527 -0.005 0.000 0.312 181 F C -1.581 174.276 175.800 0.095 0.000 1.113 181 F CA -1.253 56.791 58.000 0.074 0.000 0.951 181 F CB 0.809 39.849 39.000 0.067 0.000 1.344 181 F HN 0.492 nan 8.300 nan 0.000 0.462 182 c N 2.125 120.895 118.600 0.284 0.000 2.358 182 c HA 0.913 5.480 4.570 -0.005 0.000 0.342 182 c C 0.081 174.365 174.090 0.323 0.000 1.234 182 c CA -0.097 56.348 56.329 0.193 0.000 1.969 182 c CB 0.459 43.053 42.510 0.141 0.000 2.346 182 c HN 1.022 nan 8.230 nan 0.000 0.525 183 A N 2.738 125.730 122.820 0.286 0.000 2.599 183 A HA 0.628 4.945 4.320 -0.005 0.000 0.281 183 A C -1.429 176.212 177.584 0.095 0.000 1.137 183 A CA -0.339 51.794 52.037 0.161 0.000 0.767 183 A CB 0.221 19.243 19.000 0.038 0.000 1.266 183 A HN 0.798 nan 8.150 nan 0.000 0.420 184 Y N 2.487 122.821 120.300 0.056 0.000 2.341 184 Y HA 0.352 4.896 4.550 -0.009 0.000 0.340 184 Y C 1.181 177.097 175.900 0.027 0.000 0.997 184 Y CA -0.474 57.649 58.100 0.037 0.000 1.149 184 Y CB 1.413 39.893 38.460 0.033 0.000 1.171 184 Y HN 0.623 nan 8.280 nan 0.000 0.494 185 L N 1.933 123.234 121.223 0.129 0.000 2.395 185 L HA -0.068 4.269 4.340 -0.005 0.000 0.218 185 L C 1.122 178.035 176.870 0.071 0.000 1.130 185 L CA 0.864 55.745 54.840 0.070 0.000 0.826 185 L CB -0.091 41.988 42.059 0.033 0.000 0.941 185 L HN 0.696 nan 8.230 nan 0.000 0.451 186 E N 0.507 120.768 120.200 0.102 0.000 2.478 186 E HA 0.114 4.461 4.350 -0.005 0.000 0.198 186 E C 0.842 177.476 176.600 0.056 0.000 1.046 186 E CA 0.521 56.961 56.400 0.067 0.000 0.870 186 E CB -0.052 29.686 29.700 0.064 0.000 0.818 186 E HN 0.359 nan 8.360 nan 0.000 0.527 187 G N 1.833 110.683 108.800 0.083 0.000 3.445 187 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.680 187 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.680 187 G C -0.861 174.057 174.900 0.030 0.000 0.972 187 G CA -0.353 44.782 45.100 0.059 0.000 0.798 187 G HN 0.129 nan 8.290 nan 0.000 0.461 188 K N 0.600 120.993 120.400 -0.011 0.000 6.826 188 K HA -0.048 4.269 4.320 -0.005 0.000 0.788 188 K C -0.487 176.204 176.600 0.151 0.000 2.287 188 K CA 1.337 57.628 56.287 0.008 0.000 1.704 188 K CB -0.290 32.090 32.500 -0.200 0.000 2.053 188 K HN 0.965 nan 8.250 nan 0.000 0.296 189 D N -0.080 120.393 120.400 0.122 0.000 2.692 189 D HA 0.368 5.005 4.640 -0.005 0.000 0.303 189 D C -0.925 175.448 176.300 0.121 0.000 1.278 189 D CA 0.108 54.196 54.000 0.147 0.000 0.852 189 D CB 1.424 42.291 40.800 0.112 0.000 1.375 189 D HN 0.328 nan 8.370 nan 0.000 0.453 190 S N -0.669 115.117 115.700 0.144 0.000 2.669 190 S HA 0.751 5.218 4.470 -0.005 0.000 0.270 190 S C 0.010 174.660 174.600 0.083 0.000 1.225 190 S CA -0.462 57.810 58.200 0.121 0.000 0.991 190 S CB 1.405 64.716 63.200 0.184 0.000 0.987 190 S HN 0.652 nan 8.310 nan 0.000 0.552 191 c N -0.033 118.620 118.600 0.088 0.000 3.316 191 c HA 0.481 5.048 4.570 -0.005 0.000 0.360 191 c C -1.162 173.011 174.090 0.137 0.000 1.560 191 c CA -0.606 55.775 56.329 0.086 0.000 1.229 191 c CB 0.881 43.423 42.510 0.053 0.000 1.823 191 c HN 1.058 nan 8.230 nan 0.000 0.440 192 Q N 0.868 120.759 119.800 0.152 0.000 2.308 192 Q HA 0.359 4.696 4.340 -0.005 0.000 0.313 192 Q C 1.069 177.262 176.000 0.321 0.000 1.075 192 Q CA 1.837 57.775 55.803 0.225 0.000 0.995 192 Q CB 0.058 28.933 28.738 0.229 0.000 1.107 192 Q HN 1.404 nan 8.270 nan 0.000 0.380 193 G N 2.523 111.519 108.800 0.326 0.000 2.232 193 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.226 193 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.226 193 G C 0.466 175.618 174.900 0.419 0.000 0.996 193 G CA 0.132 45.479 45.100 0.412 0.000 0.626 193 G HN 0.668 nan 8.290 nan 0.000 0.509 194 D N 1.120 121.695 120.400 0.291 0.000 2.289 194 D HA 0.142 4.779 4.640 -0.005 0.000 0.207 194 D C 1.451 177.864 176.300 0.189 0.000 0.966 194 D CA 0.836 54.974 54.000 0.229 0.000 0.868 194 D CB -0.020 40.877 40.800 0.162 0.000 0.943 194 D HN 0.380 nan 8.370 nan 0.000 0.514 195 S N -0.544 115.263 115.700 0.179 0.000 2.561 195 S HA 0.235 4.702 4.470 -0.005 0.000 0.294 195 S C 1.587 176.202 174.600 0.026 0.000 1.294 195 S CA 0.887 59.161 58.200 0.124 0.000 1.055 195 S CB 0.845 64.132 63.200 0.145 0.000 0.819 195 S HN 0.494 nan 8.310 nan 0.000 0.503 196 G N 2.046 110.853 108.800 0.012 0.000 2.284 196 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.247 196 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.247 196 G C 0.441 175.381 174.900 0.067 0.000 1.012 196 G CA 0.063 45.158 45.100 -0.008 0.000 0.618 196 G HN 1.141 nan 8.290 nan 0.000 0.521 197 G N 0.817 109.682 108.800 0.108 0.000 2.616 197 G HA2 0.617 4.574 3.960 -0.005 0.000 0.268 197 G HA3 0.617 4.574 3.960 -0.005 0.000 0.268 197 G C -2.084 172.904 174.900 0.147 0.000 1.213 197 G CA -0.365 44.813 45.100 0.130 0.000 0.926 197 G HN 0.325 nan 8.290 nan 0.000 0.523 198 P HA 0.306 nan 4.420 nan 0.000 0.278 198 P C -0.681 176.693 177.300 0.124 0.000 1.238 198 P CA -0.383 62.822 63.100 0.174 0.000 0.794 198 P CB 1.602 33.491 31.700 0.314 0.000 0.955 199 V N 3.656 123.626 119.914 0.094 0.000 2.340 199 V HA 0.185 4.302 4.120 -0.005 0.000 0.277 199 V C 0.058 176.173 176.094 0.035 0.000 1.017 199 V CA -0.628 61.687 62.300 0.026 0.000 0.820 199 V CB 1.726 33.514 31.823 -0.058 0.000 1.028 199 V HN 0.243 nan 8.190 nan 0.000 0.436 200 V N 3.875 123.806 119.914 0.027 0.000 2.398 200 V HA 0.492 4.609 4.120 -0.005 0.000 0.286 200 V C -0.171 175.912 176.094 -0.018 0.000 1.026 200 V CA -0.241 62.048 62.300 -0.017 0.000 0.868 200 V CB 1.619 33.415 31.823 -0.045 0.000 0.982 200 V HN 0.961 nan 8.190 nan 0.000 0.443 201 c N 2.807 121.382 118.600 -0.042 0.000 2.446 201 c HA 0.488 5.055 4.570 -0.005 0.000 0.329 201 c C 0.713 174.775 174.090 -0.047 0.000 1.166 201 c CA -0.949 55.353 56.329 -0.045 0.000 1.341 201 c CB 0.561 43.026 42.510 -0.074 0.000 1.970 201 c HN 1.020 nan 8.230 nan 0.000 0.452 202 S N 1.145 116.825 115.700 -0.032 0.000 3.559 202 S HA -0.111 4.356 4.470 -0.005 0.000 0.369 202 S C 1.219 175.799 174.600 -0.034 0.000 0.987 202 S CA 1.417 59.600 58.200 -0.028 0.000 1.187 202 S CB -1.618 61.562 63.200 -0.033 0.000 0.914 202 S HN 2.566 nan 8.310 nan 0.000 0.480 203 G N -0.782 107.995 108.800 -0.038 0.000 2.168 203 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.257 203 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.257 203 G C 0.055 174.900 174.900 -0.093 0.000 0.997 203 G CA 0.980 46.045 45.100 -0.059 0.000 0.708 203 G HN 0.621 nan 8.290 nan 0.000 0.520 210 Q N 1.993 121.819 119.800 0.044 0.000 2.339 210 Q HA 0.467 4.804 4.340 -0.005 0.000 0.205 210 Q C 0.666 176.830 176.000 0.274 0.000 0.925 210 Q CA 0.890 56.740 55.803 0.079 0.000 0.898 210 Q CB 1.456 30.161 28.738 -0.055 0.000 1.013 210 Q HN 0.739 nan 8.270 nan 0.000 0.504 211 G N 0.182 109.166 108.800 0.307 0.000 2.619 211 G HA2 0.675 4.632 3.960 -0.005 0.000 0.296 211 G HA3 0.675 4.632 3.960 -0.005 0.000 0.296 211 G C -1.213 173.819 174.900 0.220 0.000 1.334 211 G CA -0.569 44.758 45.100 0.377 0.000 0.934 211 G HN 0.013 nan 8.290 nan 0.000 0.476 212 I N 0.722 121.418 120.570 0.211 0.000 2.465 212 I HA 0.245 4.412 4.170 -0.005 0.000 0.291 212 I C 0.034 176.297 176.117 0.243 0.000 1.014 212 I CA -1.089 60.322 61.300 0.185 0.000 1.093 212 I CB 2.375 40.442 38.000 0.112 0.000 1.267 212 I HN 0.119 nan 8.210 nan 0.000 0.431 213 V N 5.160 125.234 119.914 0.266 0.000 2.475 213 V HA -0.043 4.074 4.120 -0.005 0.000 0.292 213 V C 0.823 176.957 176.094 0.068 0.000 1.003 213 V CA 0.767 63.174 62.300 0.177 0.000 1.120 213 V CB 0.581 32.522 31.823 0.197 0.000 0.937 213 V HN 0.983 nan 8.190 nan 0.000 0.476 214 S N 5.265 120.905 115.700 -0.100 0.000 3.200 214 S HA 0.382 4.849 4.470 -0.005 0.000 0.209 214 S C -0.001 174.685 174.600 0.144 0.000 0.869 214 S CA 0.041 58.311 58.200 0.118 0.000 0.820 214 S CB 0.550 63.810 63.200 0.101 0.000 0.834 214 S HN 0.878 nan 8.310 nan 0.000 0.622 215 W N -0.029 121.102 121.300 -0.282 0.000 2.961 215 W HA 0.649 5.307 4.660 -0.003 0.000 0.368 215 W C -0.435 175.898 176.519 -0.309 0.000 1.213 215 W CA -0.463 56.721 57.345 -0.268 0.000 1.173 215 W CB 0.350 29.644 29.460 -0.277 0.000 1.487 215 W HN 0.658 nan 8.180 nan 0.000 0.585 216 G N 0.146 108.955 108.800 0.015 0.000 2.349 216 G HA2 0.402 4.359 3.960 -0.005 0.000 0.294 216 G HA3 0.402 4.359 3.960 -0.005 0.000 0.294 216 G C -2.009 173.001 174.900 0.182 0.000 1.380 216 G CA -0.308 44.677 45.100 -0.193 0.000 0.811 216 G HN 0.641 nan 8.290 nan 0.000 0.519 220 c N 0.145 118.780 118.600 0.059 0.000 3.370 220 c HA 0.825 5.392 4.570 -0.005 0.000 0.190 220 c C -0.256 173.864 174.090 0.049 0.000 1.647 220 c CA -0.417 55.944 56.329 0.053 0.000 1.277 220 c CB -0.489 42.046 42.510 0.043 0.000 2.037 220 c HN 0.739 nan 8.230 nan 0.000 0.537 221 Q N 1.012 120.843 119.800 0.050 0.000 2.944 221 Q HA 0.169 4.506 4.340 -0.005 0.000 0.247 221 Q C -0.966 175.054 176.000 0.033 0.000 0.985 221 Q CA -0.335 55.491 55.803 0.038 0.000 0.872 221 Q CB 0.722 29.483 28.738 0.040 0.000 2.052 221 Q HN 0.593 nan 8.270 nan 0.000 0.515 222 K N 1.429 121.842 120.400 0.020 0.000 2.326 222 K HA 0.327 4.644 4.320 -0.005 0.000 0.275 222 K C -0.412 176.183 176.600 -0.009 0.000 1.018 222 K CA 0.676 56.972 56.287 0.015 0.000 0.962 222 K CB 0.140 32.647 32.500 0.010 0.000 0.953 222 K HN 0.693 nan 8.250 nan 0.000 0.475 223 N N 0.980 119.670 118.700 -0.015 0.000 2.713 223 N HA -0.152 4.585 4.740 -0.005 0.000 0.251 223 N C -1.286 174.143 175.510 -0.136 0.000 1.117 223 N CA 1.097 54.110 53.050 -0.062 0.000 0.770 223 N CB -0.379 38.066 38.487 -0.068 0.000 1.137 223 N HN 0.571 nan 8.380 nan 0.000 0.566 224 K N -0.133 120.216 120.400 -0.084 0.000 2.679 224 K HA 0.307 4.624 4.320 -0.005 0.000 0.188 224 K C -2.572 174.067 176.600 0.065 0.000 1.055 224 K CA -1.362 54.863 56.287 -0.104 0.000 1.006 224 K CB 1.349 33.850 32.500 0.000 0.000 1.317 224 K HN 0.099 nan 8.250 nan 0.000 0.584 225 P HA 0.083 nan 4.420 nan 0.000 0.274 225 P C 0.517 177.872 177.300 0.092 0.000 1.256 225 P CA -0.225 62.942 63.100 0.112 0.000 0.795 225 P CB 0.695 32.454 31.700 0.098 0.000 1.038 226 G N -0.546 108.278 108.800 0.040 0.000 2.527 226 G HA2 0.447 4.404 3.960 -0.005 0.000 0.248 226 G HA3 0.447 4.404 3.960 -0.005 0.000 0.248 226 G C -0.818 173.780 174.900 -0.502 0.000 1.231 226 G CA -0.361 44.597 45.100 -0.236 0.000 0.838 226 G HN 0.340 nan 8.290 nan 0.000 0.570 227 V N 1.290 120.573 119.914 -1.051 0.000 2.495 227 V HA 0.482 4.599 4.120 -0.005 0.000 0.298 227 V C -1.096 174.244 176.094 -1.257 0.000 1.031 227 V CA -0.670 60.942 62.300 -1.147 0.000 0.871 227 V CB 1.100 31.845 31.823 -1.797 0.000 0.988 227 V HN 0.645 nan 8.190 nan 0.000 0.432 228 Y N 0.689 120.582 120.300 -0.679 0.000 2.462 228 Y HA 0.497 5.045 4.550 -0.003 0.000 0.346 228 Y C 0.744 176.361 175.900 -0.470 0.000 0.976 228 Y CA -0.856 56.846 58.100 -0.664 0.000 1.044 228 Y CB 2.020 39.798 38.460 -1.137 0.000 1.230 228 Y HN 0.547 nan 8.280 nan 0.000 0.455 229 T N 2.749 117.278 114.554 -0.042 0.000 2.834 229 T HA 0.068 4.415 4.350 -0.005 0.000 0.298 229 T C 0.060 174.916 174.700 0.260 0.000 0.966 229 T CA -0.534 61.626 62.100 0.101 0.000 1.141 229 T CB 0.171 69.082 68.868 0.070 0.000 0.905 229 T HN 0.412 nan 8.240 nan 0.000 0.535 230 K N 4.117 124.752 120.400 0.392 0.000 2.150 230 K HA 0.211 4.528 4.320 -0.005 0.000 0.261 230 K C 1.021 177.873 176.600 0.421 0.000 1.127 230 K CA -0.326 56.269 56.287 0.514 0.000 0.989 230 K CB -0.221 32.540 32.500 0.436 0.000 1.475 230 K HN 0.388 nan 8.250 nan 0.000 0.391 231 V N 3.172 123.319 119.914 0.389 0.000 2.469 231 V HA -0.366 3.751 4.120 -0.005 0.000 0.251 231 V C 2.379 178.639 176.094 0.278 0.000 1.064 231 V CA 1.937 64.458 62.300 0.369 0.000 1.066 231 V CB -1.085 30.885 31.823 0.245 0.000 0.667 231 V HN 1.017 nan 8.190 nan 0.000 0.461 232 c N 0.590 119.286 118.600 0.160 0.000 2.401 232 c HA -0.135 4.432 4.570 -0.005 0.000 0.286 232 c C 2.268 176.368 174.090 0.017 0.000 1.332 232 c CA 0.802 57.173 56.329 0.070 0.000 1.795 232 c CB -1.739 40.781 42.510 0.017 0.000 1.922 232 c HN 0.594 nan 8.230 nan 0.000 0.520 233 N N 0.050 118.719 118.700 -0.053 0.000 2.494 233 N HA 0.023 4.760 4.740 -0.005 0.000 0.182 233 N C 0.795 176.061 175.510 -0.406 0.000 1.076 233 N CA 1.078 53.953 53.050 -0.293 0.000 0.908 233 N CB -0.377 37.799 38.487 -0.518 0.000 0.967 233 N HN 0.771 nan 8.380 nan 0.000 0.449 234 Y N -1.036 119.330 120.300 0.110 0.000 2.481 234 Y HA 0.246 4.793 4.550 -0.006 0.000 0.247 234 Y C 1.856 177.896 175.900 0.234 0.000 1.151 234 Y CA -0.276 57.942 58.100 0.197 0.000 1.238 234 Y CB 0.194 38.783 38.460 0.216 0.000 1.179 234 Y HN -0.210 nan 8.280 nan 0.000 0.524 235 V N -0.762 119.282 119.914 0.217 0.000 2.332 235 V HA -0.311 3.806 4.120 -0.005 0.000 0.248 235 V C 2.141 178.309 176.094 0.123 0.000 1.055 235 V CA 2.429 64.821 62.300 0.153 0.000 1.038 235 V CB -0.742 31.132 31.823 0.084 0.000 0.651 235 V HN 0.352 nan 8.190 nan 0.000 0.450 236 S N -1.489 114.284 115.700 0.122 0.000 2.368 236 S HA -0.254 4.213 4.470 -0.005 0.000 0.225 236 S C 1.500 176.179 174.600 0.131 0.000 1.030 236 S CA 1.848 60.105 58.200 0.095 0.000 0.999 236 S CB -0.461 62.790 63.200 0.086 0.000 0.844 236 S HN 0.797 nan 8.310 nan 0.000 0.459 237 W N 2.185 123.525 121.300 0.066 0.000 2.379 237 W HA -0.027 4.630 4.660 -0.006 0.000 0.307 237 W C 1.676 178.209 176.519 0.023 0.000 1.200 237 W CA 0.917 58.310 57.345 0.081 0.000 1.297 237 W CB -0.491 29.106 29.460 0.228 0.000 1.140 237 W HN 0.181 nan 8.180 nan 0.000 0.507 238 I N 0.945 121.575 120.570 0.101 0.000 2.163 238 I HA -0.367 3.800 4.170 -0.005 0.000 0.243 238 I C 2.356 178.266 176.117 -0.346 0.000 1.085 238 I CA 1.879 63.055 61.300 -0.205 0.000 1.347 238 I CB -0.576 37.437 38.000 0.022 0.000 1.044 238 I HN -0.053 nan 8.210 nan 0.000 0.408 239 K N 0.185 120.471 120.400 -0.191 0.000 2.103 239 K HA -0.153 4.164 4.320 -0.005 0.000 0.204 239 K C 2.154 178.612 176.600 -0.238 0.000 1.052 239 K CA 1.094 57.259 56.287 -0.204 0.000 0.945 239 K CB -0.117 32.321 32.500 -0.104 0.000 0.722 239 K HN 0.393 nan 8.250 nan 0.000 0.443 240 Q N -0.077 119.593 119.800 -0.217 0.000 2.119 240 Q HA -0.091 4.246 4.340 -0.005 0.000 0.201 240 Q C 1.921 177.735 176.000 -0.310 0.000 0.972 240 Q CA 1.538 57.216 55.803 -0.209 0.000 0.847 240 Q CB -0.002 28.660 28.738 -0.128 0.000 0.903 240 Q HN 0.264 nan 8.270 nan 0.000 0.433 241 T N 1.170 115.414 114.554 -0.517 0.000 2.770 241 T HA -0.047 4.300 4.350 -0.005 0.000 0.263 241 T C 1.866 176.244 174.700 -0.537 0.000 1.039 241 T CA 0.799 62.545 62.100 -0.591 0.000 1.142 241 T CB -0.106 68.147 68.868 -1.026 0.000 0.868 241 T HN 0.191 nan 8.240 nan 0.000 0.435 242 I N 1.410 121.551 120.570 -0.716 0.000 2.361 242 I HA -0.137 4.030 4.170 -0.005 0.000 0.251 242 I C 2.781 178.682 176.117 -0.361 0.000 1.133 242 I CA 0.911 61.687 61.300 -0.875 0.000 1.413 242 I CB -0.385 36.944 38.000 -1.117 0.000 1.073 242 I HN 0.191 nan 8.210 nan 0.000 0.424 243 A N 0.149 122.813 122.820 -0.262 0.000 2.119 243 A HA -0.090 4.227 4.320 -0.005 0.000 0.217 243 A C 2.170 179.710 177.584 -0.074 0.000 1.153 243 A CA 1.562 53.523 52.037 -0.128 0.000 0.692 243 A CB -0.331 18.599 19.000 -0.116 0.000 0.799 243 A HN 0.464 nan 8.150 nan 0.000 0.458 244 S N -0.398 115.244 115.700 -0.096 0.000 2.540 244 S HA 0.206 4.673 4.470 -0.005 0.000 0.218 244 S C 0.486 175.093 174.600 0.011 0.000 0.977 244 S CA -0.612 57.562 58.200 -0.043 0.000 0.918 244 S CB 0.093 63.259 63.200 -0.057 0.000 0.806 244 S HN 0.506 nan 8.310 nan 0.000 0.496 245 N N 0.000 118.741 118.700 0.069 0.000 1.763 245 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 245 N CA 0.000 53.173 53.050 0.205 0.000 0.885 245 N CB 0.000 38.700 38.487 0.355 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667