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 1fmg_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcAAN SIPYQVSLNX XSGSHFcGGS LINSQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFINA AKIITHPNFN GNTLDNDIML IKLSSPATLN DATA SEQUENCE SRVATVSLPR XScAAXAGTE cLISGWGNTK SSGSSYPSLL QcLKAPVLSN DATA SEQUENCE SScKSSYPGQ ITGNMIcVFL QGKDScQGDS GGPVVcNGQX XXXLQGIVSW DATA SEQUENCE GYXGcQKNKP GVYTKVcNYV NWIQQTIAAN 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 0.000 176.089 176.117 -0.047 0.000 1.063 16 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 16 I CB 0.000 37.953 38.000 -0.079 0.000 1.214 17 V N 4.127 124.031 119.914 -0.017 0.000 2.427 17 V HA 0.721 4.842 4.120 0.002 0.000 0.286 17 V C 1.115 177.205 176.094 -0.007 0.000 1.034 17 V CA 0.610 62.901 62.300 -0.016 0.000 0.893 17 V CB 1.230 33.052 31.823 -0.003 0.000 0.982 17 V HN 1.181 nan 8.190 nan 0.000 0.452 18 G N 3.515 112.305 108.800 -0.015 0.000 2.136 18 G HA2 -0.134 3.828 3.960 0.002 0.000 0.242 18 G HA3 -0.134 3.828 3.960 0.002 0.000 0.242 18 G C 0.438 175.340 174.900 0.004 0.000 0.989 18 G CA 0.105 45.195 45.100 -0.016 0.000 0.682 18 G HN 1.282 nan 8.290 nan 0.000 0.522 19 G N -0.720 108.079 108.800 -0.001 0.000 2.606 19 G HA2 0.868 4.830 3.960 0.002 0.000 0.262 19 G HA3 0.868 4.830 3.960 0.002 0.000 0.262 19 G C -0.345 174.596 174.900 0.068 0.000 1.394 19 G CA -0.400 44.696 45.100 -0.007 0.000 1.044 19 G HN 1.337 nan 8.290 nan 0.000 0.553 20 Y N -3.117 117.168 120.300 -0.025 0.000 2.581 20 Y HA 0.678 5.229 4.550 0.002 0.000 0.345 20 Y C -0.159 175.727 175.900 -0.023 0.000 1.036 20 Y CA -1.370 56.718 58.100 -0.022 0.000 1.042 20 Y CB 0.672 39.123 38.460 -0.016 0.000 1.289 20 Y HN 0.413 nan 8.280 nan 0.000 0.471 21 T N 2.695 117.307 114.554 0.097 0.000 2.799 21 T HA 0.187 4.538 4.350 0.002 0.000 0.296 21 T C -0.033 174.730 174.700 0.105 0.000 0.947 21 T CA -0.217 61.909 62.100 0.044 0.000 1.141 21 T CB -0.598 68.324 68.868 0.090 0.000 0.891 21 T HN 0.757 nan 8.240 nan 0.000 0.533 22 c N 3.306 121.898 118.600 -0.013 0.000 2.689 22 c HA 0.519 5.090 4.570 0.002 0.000 0.409 22 c C 1.553 175.665 174.090 0.036 0.000 1.293 22 c CA -1.057 55.271 56.329 -0.000 0.000 2.136 22 c CB -0.643 41.804 42.510 -0.106 0.000 2.719 22 c HN 1.012 nan 8.230 nan 0.000 0.644 23 A N 2.264 125.087 122.820 0.005 0.000 2.498 23 A HA 0.463 4.785 4.320 0.002 0.000 0.239 23 A C 0.705 178.087 177.584 -0.336 0.000 1.068 23 A CA 0.235 52.214 52.037 -0.098 0.000 0.766 23 A CB -0.069 18.901 19.000 -0.050 0.000 1.003 23 A HN 1.593 nan 8.150 nan 0.000 0.497 24 A N 2.604 125.129 122.820 -0.491 0.000 2.573 24 A HA 0.319 4.640 4.320 0.002 0.000 0.250 24 A C 0.851 178.219 177.584 -0.360 0.000 1.049 24 A CA 0.745 52.335 52.037 -0.745 0.000 0.767 24 A CB -1.054 17.733 19.000 -0.356 0.000 0.965 24 A HN 1.471 nan 8.150 nan 0.000 0.514 25 N N 0.479 118.995 118.700 -0.306 0.000 2.782 25 N HA -0.228 4.514 4.740 0.002 0.000 0.251 25 N C 0.746 176.183 175.510 -0.121 0.000 1.101 25 N CA 1.158 54.131 53.050 -0.128 0.000 0.764 25 N CB -1.593 36.856 38.487 -0.062 0.000 1.122 25 N HN 0.955 nan 8.380 nan 0.000 0.561 26 S N -1.087 114.522 115.700 -0.152 0.000 2.575 26 S HA 0.229 4.700 4.470 0.002 0.000 0.215 26 S C 0.520 175.043 174.600 -0.129 0.000 0.966 26 S CA -0.150 57.987 58.200 -0.105 0.000 0.911 26 S CB 0.431 63.584 63.200 -0.078 0.000 0.780 26 S HN 0.288 nan 8.310 nan 0.000 0.514 27 I N 2.841 123.281 120.570 -0.218 0.000 2.905 27 I HA 0.319 4.490 4.170 0.002 0.000 0.297 27 I C -2.276 173.526 176.117 -0.524 0.000 1.358 27 I CA -2.123 58.909 61.300 -0.447 0.000 0.975 27 I CB 0.809 38.543 38.000 -0.443 0.000 1.857 27 I HN 0.027 nan 8.210 nan 0.000 0.612 28 P HA -0.086 nan 4.420 nan 0.000 0.236 28 P C 1.205 178.465 177.300 -0.067 0.000 1.177 28 P CA 0.968 63.995 63.100 -0.122 0.000 0.773 28 P CB -0.059 31.638 31.700 -0.005 0.000 0.878 29 Y N -0.948 119.378 120.300 0.044 0.000 2.544 29 Y HA 0.279 4.831 4.550 0.003 0.000 0.286 29 Y C 1.183 177.124 175.900 0.069 0.000 1.141 29 Y CA -0.910 57.222 58.100 0.054 0.000 1.299 29 Y CB -1.387 37.099 38.460 0.044 0.000 1.030 29 Y HN -0.142 nan 8.280 nan 0.000 0.543 30 Q N 2.716 122.394 119.800 -0.203 0.000 2.313 30 Q HA 0.395 4.736 4.340 0.002 0.000 0.266 30 Q C -0.377 175.715 176.000 0.154 0.000 0.989 30 Q CA -0.394 55.401 55.803 -0.012 0.000 0.890 30 Q CB 1.245 29.883 28.738 -0.166 0.000 1.200 30 Q HN 0.355 nan 8.270 nan 0.000 0.396 31 V N 0.959 121.000 119.914 0.211 0.000 3.019 31 V HA 0.836 4.958 4.120 0.002 0.000 0.317 31 V C -0.663 175.600 176.094 0.282 0.000 1.094 31 V CA -0.679 61.748 62.300 0.212 0.000 1.000 31 V CB 2.030 33.922 31.823 0.116 0.000 1.060 31 V HN 0.747 nan 8.190 nan 0.000 0.443 32 S N 2.553 118.324 115.700 0.117 0.000 2.449 32 S HA 0.708 5.180 4.470 0.002 0.000 0.310 32 S C -0.709 173.785 174.600 -0.178 0.000 1.096 32 S CA -0.749 57.451 58.200 -0.000 0.000 1.095 32 S CB 0.472 63.485 63.200 -0.312 0.000 1.007 32 S HN 0.774 nan 8.310 nan 0.000 0.474 33 L N 5.155 126.144 121.223 -0.391 0.000 2.307 33 L HA 0.566 4.908 4.340 0.002 0.000 0.282 33 L C 0.679 177.156 176.870 -0.655 0.000 1.051 33 L CA -0.713 53.796 54.840 -0.551 0.000 0.804 33 L CB 1.010 42.578 42.059 -0.818 0.000 1.197 33 L HN 0.655 nan 8.230 nan 0.000 0.431 38 G N 1.408 110.180 108.800 -0.046 0.000 2.475 38 G HA2 -0.101 3.861 3.960 0.002 0.000 0.209 38 G HA3 -0.101 3.861 3.960 0.002 0.000 0.209 38 G C 0.218 175.087 174.900 -0.051 0.000 1.127 38 G CA 0.348 45.416 45.100 -0.052 0.000 0.681 38 G HN 2.263 nan 8.290 nan 0.000 0.517 39 S N -0.853 114.832 115.700 -0.025 0.000 2.651 39 S HA 0.597 5.068 4.470 0.002 0.000 0.279 39 S C -0.525 174.087 174.600 0.019 0.000 1.148 39 S CA 0.305 58.490 58.200 -0.024 0.000 0.837 39 S CB 1.787 64.969 63.200 -0.030 0.000 1.138 39 S HN 1.495 nan 8.310 nan 0.000 0.478 40 H N 0.801 119.799 119.070 -0.121 0.000 3.125 40 H HA 0.257 4.814 4.556 0.003 0.000 0.310 40 H C 0.353 175.677 175.328 -0.007 0.000 0.980 40 H CA 1.105 57.057 56.048 -0.160 0.000 1.422 40 H CB 0.075 29.695 29.762 -0.237 0.000 1.432 40 H HN 0.654 nan 8.280 nan 0.000 0.577 41 F N 1.068 120.625 119.950 -0.654 0.000 2.819 41 F HA 0.419 4.947 4.527 0.002 0.000 0.325 41 F C -0.373 175.167 175.800 -0.434 0.000 1.041 41 F CA -0.631 57.114 58.000 -0.426 0.000 1.184 41 F CB 0.102 38.968 39.000 -0.222 0.000 1.019 41 F HN 0.465 nan 8.300 nan 0.000 0.590 42 c N 0.492 118.385 118.600 -1.179 0.000 3.321 42 c HA 0.796 5.367 4.570 0.002 0.000 0.329 42 c C 0.663 174.530 174.090 -0.371 0.000 1.394 42 c CA -0.441 55.568 56.329 -0.535 0.000 1.291 42 c CB 1.192 43.476 42.510 -0.377 0.000 1.606 42 c HN 0.691 nan 8.230 nan 0.000 0.463 43 G N -0.345 108.435 108.800 -0.034 0.000 2.642 43 G HA2 0.843 4.805 3.960 0.002 0.000 0.291 43 G HA3 0.843 4.805 3.960 0.002 0.000 0.291 43 G C -0.289 174.631 174.900 0.033 0.000 1.345 43 G CA 0.149 45.314 45.100 0.108 0.000 1.043 43 G HN 1.478 nan 8.290 nan 0.000 0.528 44 G N -2.134 106.726 108.800 0.099 0.000 2.488 44 G HA2 0.520 4.481 3.960 0.002 0.000 0.301 44 G HA3 0.520 4.481 3.960 0.002 0.000 0.301 44 G C -1.537 173.450 174.900 0.146 0.000 1.339 44 G CA -0.166 44.988 45.100 0.090 0.000 0.803 44 G HN 0.949 nan 8.290 nan 0.000 0.482 45 S N -0.881 114.909 115.700 0.151 0.000 2.575 45 S HA 0.517 4.988 4.470 0.002 0.000 0.278 45 S C -1.117 173.586 174.600 0.173 0.000 1.139 45 S CA -0.479 57.844 58.200 0.204 0.000 0.954 45 S CB 1.712 65.008 63.200 0.160 0.000 1.054 45 S HN 0.748 nan 8.310 nan 0.000 0.483 46 L N 5.127 126.467 121.223 0.195 0.000 2.313 46 L HA 0.464 4.806 4.340 0.002 0.000 0.282 46 L C 0.654 177.609 176.870 0.142 0.000 1.092 46 L CA 0.351 55.289 54.840 0.164 0.000 0.831 46 L CB 0.184 42.338 42.059 0.158 0.000 1.159 46 L HN 0.811 nan 8.230 nan 0.000 0.442 47 I N 0.932 121.583 120.570 0.135 0.000 4.187 47 I HA 0.414 4.586 4.170 0.002 0.000 0.326 47 I C 0.069 176.245 176.117 0.099 0.000 1.302 47 I CA -0.189 61.168 61.300 0.096 0.000 1.196 47 I CB 0.178 38.226 38.000 0.081 0.000 1.095 47 I HN 0.646 nan 8.210 nan 0.000 0.411 48 N N 0.414 119.201 118.700 0.145 0.000 3.243 48 N HA 0.152 4.893 4.740 0.002 0.000 0.280 48 N C 0.457 176.053 175.510 0.144 0.000 1.545 48 N CA 0.060 53.193 53.050 0.138 0.000 0.854 48 N CB 0.858 39.428 38.487 0.138 0.000 1.612 48 N HN -0.073 nan 8.380 nan 0.000 0.577 49 S N -1.259 114.512 115.700 0.119 0.000 2.447 49 S HA -0.105 4.367 4.470 0.002 0.000 0.233 49 S C 0.768 175.409 174.600 0.070 0.000 1.006 49 S CA 0.984 59.235 58.200 0.086 0.000 0.957 49 S CB -0.490 62.748 63.200 0.064 0.000 0.773 49 S HN 0.646 nan 8.310 nan 0.000 0.507 50 Q N -1.122 118.742 119.800 0.106 0.000 2.217 50 Q HA 0.280 4.621 4.340 0.002 0.000 0.217 50 Q C -1.129 174.739 176.000 -0.220 0.000 0.844 50 Q CA -0.165 55.607 55.803 -0.052 0.000 0.957 50 Q CB 0.502 29.184 28.738 -0.094 0.000 1.127 50 Q HN 0.621 nan 8.270 nan 0.000 0.503 51 W N 0.403 121.713 121.300 0.017 0.000 2.839 51 W HA 0.485 5.147 4.660 0.002 0.000 0.334 51 W C -0.962 175.575 176.519 0.030 0.000 1.064 51 W CA -0.630 56.724 57.345 0.015 0.000 1.236 51 W CB 1.490 30.948 29.460 -0.003 0.000 1.405 51 W HN -0.349 nan 8.180 nan 0.000 0.478 52 V N 3.974 124.033 119.914 0.241 0.000 2.483 52 V HA 0.474 4.595 4.120 0.002 0.000 0.295 52 V C -0.537 175.676 176.094 0.199 0.000 1.035 52 V CA -1.103 61.303 62.300 0.177 0.000 0.896 52 V CB 1.572 33.458 31.823 0.105 0.000 0.986 52 V HN 0.333 nan 8.190 nan 0.000 0.447 53 V N 4.462 124.475 119.914 0.164 0.000 2.472 53 V HA 0.796 4.917 4.120 0.002 0.000 0.290 53 V C 0.132 176.289 176.094 0.106 0.000 1.037 53 V CA 0.575 62.964 62.300 0.148 0.000 0.908 53 V CB 1.875 33.781 31.823 0.138 0.000 0.985 53 V HN 1.045 nan 8.190 nan 0.000 0.454 54 S N 4.204 119.955 115.700 0.085 0.000 2.880 54 S HA 0.860 5.332 4.470 0.002 0.000 0.308 54 S C -0.665 173.927 174.600 -0.015 0.000 1.195 54 S CA -0.026 58.192 58.200 0.030 0.000 0.866 54 S CB 1.661 64.866 63.200 0.009 0.000 1.254 54 S HN 1.353 nan 8.310 nan 0.000 0.571 55 A N 0.777 123.544 122.820 -0.089 0.000 2.290 55 A HA 0.728 5.050 4.320 0.002 0.000 0.310 55 A C 1.131 178.573 177.584 -0.237 0.000 1.202 55 A CA 0.141 52.071 52.037 -0.179 0.000 0.837 55 A CB 0.434 19.236 19.000 -0.329 0.000 1.139 55 A HN 1.318 nan 8.150 nan 0.000 0.509 56 A N 1.595 124.223 122.820 -0.321 0.000 1.986 56 A HA -0.207 4.114 4.320 0.002 0.000 0.220 56 A C 1.783 179.078 177.584 -0.481 0.000 1.171 56 A CA 1.915 53.647 52.037 -0.509 0.000 0.640 56 A CB -1.033 17.356 19.000 -1.018 0.000 0.811 56 A HN 1.108 nan 8.150 nan 0.000 0.451 57 H N -2.322 116.516 119.070 -0.388 0.000 2.546 57 H HA -0.023 4.535 4.556 0.002 0.000 0.277 57 H C 1.373 176.718 175.328 0.029 0.000 1.004 57 H CA 1.210 57.196 56.048 -0.104 0.000 1.231 57 H CB -0.521 29.278 29.762 0.062 0.000 1.382 57 H HN 0.414 nan 8.280 nan 0.000 0.580 58 c N 1.064 119.562 118.600 -0.170 0.000 2.626 58 c HA 0.051 4.622 4.570 0.002 0.000 0.266 58 c C 0.837 175.003 174.090 0.127 0.000 1.317 58 c CA -0.659 55.686 56.329 0.026 0.000 1.716 58 c CB -2.215 40.302 42.510 0.012 0.000 1.819 58 c HN 0.559 nan 8.230 nan 0.000 0.578 59 Y N 3.275 123.558 120.300 -0.029 0.000 2.895 59 Y HA 0.135 4.687 4.550 0.003 0.000 0.334 59 Y C 0.462 176.323 175.900 -0.066 0.000 1.261 59 Y CA 1.061 59.147 58.100 -0.022 0.000 1.560 59 Y CB 0.058 38.495 38.460 -0.039 0.000 1.253 59 Y HN 0.299 nan 8.280 nan 0.000 0.582 60 K N 2.304 122.201 120.400 -0.838 0.000 2.495 60 K HA 0.305 4.627 4.320 0.002 0.000 0.268 60 K C 0.200 176.221 176.600 -0.964 0.000 1.008 60 K CA -0.221 55.575 56.287 -0.817 0.000 0.882 60 K CB 2.059 34.185 32.500 -0.625 0.000 1.443 60 K HN 0.526 nan 8.250 nan 0.000 0.447 61 S N -0.123 115.238 115.700 -0.565 0.000 2.535 61 S HA 0.032 4.503 4.470 0.002 0.000 0.214 61 S C 0.452 174.940 174.600 -0.186 0.000 0.980 61 S CA -0.134 57.858 58.200 -0.348 0.000 0.907 61 S CB -0.139 63.002 63.200 -0.098 0.000 0.790 61 S HN 0.549 nan 8.310 nan 0.000 0.510 62 R N 0.745 121.137 120.500 -0.181 0.000 2.393 62 R HA 0.752 5.093 4.340 0.002 0.000 0.315 62 R C -1.412 174.831 176.300 -0.094 0.000 0.952 62 R CA -0.543 55.491 56.100 -0.110 0.000 0.842 62 R CB 0.558 30.806 30.300 -0.086 0.000 1.163 62 R HN 0.268 nan 8.270 nan 0.000 0.450 63 I N 2.889 123.430 120.570 -0.049 0.000 2.582 63 I HA 0.327 4.498 4.170 0.002 0.000 0.292 63 I C -0.699 175.408 176.117 -0.017 0.000 1.066 63 I CA -1.040 60.271 61.300 0.017 0.000 1.053 63 I CB 2.439 40.469 38.000 0.050 0.000 1.241 63 I HN 0.655 nan 8.210 nan 0.000 0.421 64 Q N 4.908 124.689 119.800 -0.031 0.000 2.293 64 Q HA 0.517 4.859 4.340 0.002 0.000 0.261 64 Q C -1.562 174.376 176.000 -0.104 0.000 0.960 64 Q CA -0.676 55.084 55.803 -0.071 0.000 0.882 64 Q CB 2.089 30.764 28.738 -0.105 0.000 1.275 64 Q HN 0.510 nan 8.270 nan 0.000 0.445 65 V N 5.019 124.889 119.914 -0.073 0.000 2.432 65 V HA 0.379 4.501 4.120 0.002 0.000 0.275 65 V C -0.162 175.904 176.094 -0.046 0.000 1.043 65 V CA -0.364 61.898 62.300 -0.065 0.000 0.925 65 V CB 1.056 32.865 31.823 -0.023 0.000 0.985 65 V HN 0.737 nan 8.190 nan 0.000 0.466 66 R N 5.286 125.739 120.500 -0.078 0.000 2.288 66 R HA 0.643 4.985 4.340 0.002 0.000 0.326 66 R C -1.026 175.332 176.300 0.097 0.000 0.959 66 R CA -0.526 55.574 56.100 0.001 0.000 0.834 66 R CB 1.185 31.326 30.300 -0.264 0.000 1.157 66 R HN 0.548 nan 8.270 nan 0.000 0.470 70 E N 0.094 120.424 120.200 0.217 0.000 2.354 70 E HA 0.347 4.698 4.350 0.002 0.000 0.269 70 E C 0.481 177.328 176.600 0.411 0.000 1.036 70 E CA -0.215 56.346 56.400 0.268 0.000 0.876 70 E CB 1.978 31.783 29.700 0.174 0.000 1.009 70 E HN 0.361 nan 8.360 nan 0.000 0.416 71 H N 1.723 120.937 119.070 0.240 0.000 2.258 71 H HA 0.114 4.671 4.556 0.003 0.000 0.250 71 H C -0.059 175.465 175.328 0.326 0.000 0.908 71 H CA 0.228 56.436 56.048 0.267 0.000 1.096 71 H CB 0.603 30.441 29.762 0.127 0.000 1.422 71 H HN 0.281 nan 8.280 nan 0.000 0.469 72 N N 1.549 120.306 118.700 0.095 0.000 2.485 72 N HA 0.075 4.816 4.740 0.002 0.000 0.243 72 N C 0.989 176.481 175.510 -0.030 0.000 0.987 72 N CA -0.151 52.894 53.050 -0.008 0.000 0.940 72 N CB 0.463 38.944 38.487 -0.010 0.000 1.122 72 N HN 0.581 nan 8.380 nan 0.000 0.509 73 I N -0.673 119.804 120.570 -0.154 0.000 3.176 73 I HA 0.075 4.246 4.170 0.002 0.000 0.275 73 I C 0.129 176.149 176.117 -0.161 0.000 1.298 73 I CA 0.882 61.998 61.300 -0.306 0.000 1.445 73 I CB 0.145 37.728 38.000 -0.694 0.000 1.075 73 I HN 0.130 nan 8.210 nan 0.000 0.482 74 D N 0.979 121.327 120.400 -0.086 0.000 2.369 74 D HA 0.273 4.915 4.640 0.002 0.000 0.211 74 D C 0.093 176.385 176.300 -0.013 0.000 1.077 74 D CA 0.476 54.447 54.000 -0.049 0.000 0.842 74 D CB 1.401 42.180 40.800 -0.035 0.000 0.947 74 D HN 0.210 nan 8.370 nan 0.000 0.509 75 V N 1.839 121.755 119.914 0.003 0.000 2.733 75 V HA 0.174 4.295 4.120 0.002 0.000 0.306 75 V C -0.377 175.741 176.094 0.040 0.000 1.084 75 V CA -0.882 61.431 62.300 0.021 0.000 0.905 75 V CB 3.205 35.039 31.823 0.018 0.000 1.010 75 V HN -0.037 nan 8.190 nan 0.000 0.424 76 L N 4.299 125.546 121.223 0.040 0.000 2.369 76 L HA 0.392 4.733 4.340 0.002 0.000 0.279 76 L C 1.007 177.884 176.870 0.013 0.000 1.108 76 L CA 0.820 55.680 54.840 0.032 0.000 0.852 76 L CB 1.034 43.097 42.059 0.008 0.000 1.169 76 L HN 0.859 nan 8.230 nan 0.000 0.452 77 E N 2.694 122.904 120.200 0.017 0.000 2.413 77 E HA 0.227 4.578 4.350 0.002 0.000 0.203 77 E C 1.119 177.721 176.600 0.003 0.000 0.957 77 E CA 0.580 56.994 56.400 0.024 0.000 0.950 77 E CB 0.570 30.305 29.700 0.057 0.000 0.957 77 E HN 0.955 nan 8.360 nan 0.000 0.497 78 G N 1.517 110.304 108.800 -0.022 0.000 2.192 78 G HA2 -0.220 3.742 3.960 0.002 0.000 0.193 78 G HA3 -0.220 3.742 3.960 0.002 0.000 0.193 78 G C 0.384 175.261 174.900 -0.039 0.000 0.999 78 G CA 0.096 45.169 45.100 -0.045 0.000 0.659 78 G HN 0.234 nan 8.290 nan 0.000 0.503 79 N N 0.483 119.173 118.700 -0.016 0.000 2.270 79 N HA 0.334 5.076 4.740 0.002 0.000 0.198 79 N C 0.324 175.825 175.510 -0.015 0.000 1.117 79 N CA 0.161 53.206 53.050 -0.008 0.000 0.845 79 N CB 0.410 38.908 38.487 0.018 0.000 0.980 79 N HN 0.503 nan 8.380 nan 0.000 0.486 80 E N 0.920 121.085 120.200 -0.058 0.000 2.349 80 E HA 0.239 4.590 4.350 0.002 0.000 0.265 80 E C -0.364 176.161 176.600 -0.125 0.000 1.064 80 E CA -0.058 56.308 56.400 -0.057 0.000 0.886 80 E CB 0.828 30.460 29.700 -0.114 0.000 1.036 80 E HN 0.131 nan 8.360 nan 0.000 0.413 81 Q N 1.539 121.338 119.800 -0.002 0.000 2.337 81 Q HA 0.433 4.775 4.340 0.002 0.000 0.270 81 Q C -1.218 174.907 176.000 0.208 0.000 1.043 81 Q CA -0.724 55.075 55.803 -0.006 0.000 0.794 81 Q CB 1.463 30.219 28.738 0.031 0.000 1.281 81 Q HN 0.359 nan 8.270 nan 0.000 0.446 82 F N 3.179 123.119 119.950 -0.017 0.000 2.402 82 F HA 0.572 5.100 4.527 0.002 0.000 0.355 82 F C -0.073 175.711 175.800 -0.026 0.000 1.123 82 F CA -1.226 56.759 58.000 -0.025 0.000 1.021 82 F CB 0.700 39.683 39.000 -0.029 0.000 1.160 82 F HN 0.329 nan 8.300 nan 0.000 0.451 83 I N 2.772 123.426 120.570 0.141 0.000 2.619 83 I HA 0.302 4.473 4.170 0.002 0.000 0.292 83 I C -0.485 175.640 176.117 0.013 0.000 1.100 83 I CA -0.717 60.618 61.300 0.057 0.000 1.043 83 I CB 2.433 40.450 38.000 0.029 0.000 1.239 83 I HN 0.442 nan 8.210 nan 0.000 0.420 84 N N 2.574 121.272 118.700 -0.004 0.000 2.515 84 N HA 0.550 5.292 4.740 0.002 0.000 0.279 84 N C -0.233 175.250 175.510 -0.046 0.000 1.164 84 N CA -0.498 52.537 53.050 -0.024 0.000 0.982 84 N CB 1.270 39.744 38.487 -0.022 0.000 1.170 84 N HN 0.715 nan 8.380 nan 0.000 0.474 85 A N 0.734 123.524 122.820 -0.051 0.000 2.409 85 A HA 0.456 4.778 4.320 0.002 0.000 0.262 85 A C 0.759 178.300 177.584 -0.071 0.000 1.113 85 A CA -0.231 51.764 52.037 -0.069 0.000 0.790 85 A CB 0.351 19.320 19.000 -0.051 0.000 1.046 85 A HN 0.839 nan 8.150 nan 0.000 0.496 86 A N 2.615 125.371 122.820 -0.106 0.000 2.014 86 A HA 0.312 4.634 4.320 0.002 0.000 0.210 86 A C 0.940 178.479 177.584 -0.074 0.000 1.188 86 A CA 0.886 52.868 52.037 -0.090 0.000 0.731 86 A CB 0.165 19.097 19.000 -0.115 0.000 0.858 86 A HN 0.698 nan 8.150 nan 0.000 0.464 87 K N -0.517 119.823 120.400 -0.100 0.000 2.498 87 K HA 0.684 5.005 4.320 0.002 0.000 0.254 87 K C -1.912 174.697 176.600 0.016 0.000 0.933 87 K CA -0.337 55.930 56.287 -0.032 0.000 0.806 87 K CB 2.232 34.702 32.500 -0.051 0.000 1.301 87 K HN 0.190 nan 8.250 nan 0.000 0.432 88 I N 4.248 124.881 120.570 0.106 0.000 2.439 88 I HA 0.401 4.572 4.170 0.002 0.000 0.285 88 I C -0.829 175.422 176.117 0.222 0.000 1.021 88 I CA -0.519 60.892 61.300 0.184 0.000 1.091 88 I CB 1.497 39.645 38.000 0.247 0.000 1.242 88 I HN 0.390 nan 8.210 nan 0.000 0.439 89 I N 5.863 126.580 120.570 0.244 0.000 2.448 89 I HA 0.247 4.419 4.170 0.002 0.000 0.281 89 I C 0.188 176.479 176.117 0.291 0.000 1.027 89 I CA -0.432 61.015 61.300 0.244 0.000 1.111 89 I CB 1.851 40.004 38.000 0.254 0.000 1.236 89 I HN 0.540 nan 8.210 nan 0.000 0.452 90 T N 1.407 116.072 114.554 0.185 0.000 2.909 90 T HA 0.248 4.600 4.350 0.002 0.000 0.286 90 T C 0.070 174.881 174.700 0.186 0.000 1.002 90 T CA -0.554 61.624 62.100 0.130 0.000 1.074 90 T CB 1.422 70.263 68.868 -0.045 0.000 0.984 90 T HN 0.414 nan 8.240 nan 0.000 0.495 91 H N 3.976 123.026 119.070 -0.033 0.000 2.964 91 H HA 0.105 4.662 4.556 0.002 0.000 0.328 91 H C -1.388 173.915 175.328 -0.041 0.000 1.030 91 H CA -1.565 54.332 56.048 -0.252 0.000 1.445 91 H CB 1.341 30.770 29.762 -0.556 0.000 1.449 91 H HN 0.486 nan 8.280 nan 0.000 0.581 92 P HA -0.097 nan 4.420 nan 0.000 0.222 92 P C -0.058 177.300 177.300 0.096 0.000 1.147 92 P CA 1.150 64.239 63.100 -0.018 0.000 0.790 92 P CB 0.326 31.988 31.700 -0.063 0.000 0.780 93 N N -1.117 117.759 118.700 0.292 0.000 2.251 93 N HA 0.095 4.836 4.740 0.002 0.000 0.217 93 N C -0.038 175.583 175.510 0.184 0.000 1.124 93 N CA -0.544 52.641 53.050 0.226 0.000 0.843 93 N CB -0.389 38.214 38.487 0.193 0.000 1.024 93 N HN 0.033 nan 8.380 nan 0.000 0.501 94 F N 2.181 122.180 119.950 0.083 0.000 2.608 94 F HA 0.094 4.622 4.527 0.002 0.000 0.380 94 F C 0.220 176.008 175.800 -0.020 0.000 1.083 94 F CA -0.420 57.573 58.000 -0.010 0.000 1.266 94 F CB 0.325 39.321 39.000 -0.007 0.000 1.076 94 F HN 0.003 nan 8.300 nan 0.000 0.574 95 N N 4.284 122.491 118.700 -0.821 0.000 2.479 95 N HA 0.268 5.009 4.740 0.002 0.000 0.261 95 N C 0.701 175.543 175.510 -1.112 0.000 0.979 95 N CA 0.074 52.669 53.050 -0.757 0.000 0.930 95 N CB 1.512 39.778 38.487 -0.368 0.000 1.172 95 N HN 0.830 nan 8.380 nan 0.000 0.499 96 G N 2.809 111.022 108.800 -0.979 0.000 2.598 96 G HA2 -0.198 3.763 3.960 0.002 0.000 0.215 96 G HA3 -0.198 3.763 3.960 0.002 0.000 0.215 96 G C 1.182 175.879 174.900 -0.339 0.000 1.131 96 G CA 0.236 44.971 45.100 -0.609 0.000 0.785 96 G HN 0.694 nan 8.290 nan 0.000 0.539 97 N N 0.097 118.606 118.700 -0.320 0.000 2.197 97 N HA -0.115 4.626 4.740 0.002 0.000 0.184 97 N C 2.315 177.645 175.510 -0.300 0.000 1.030 97 N CA 1.674 54.572 53.050 -0.252 0.000 0.851 97 N CB 0.072 38.446 38.487 -0.188 0.000 1.003 97 N HN 0.242 nan 8.380 nan 0.000 0.430 98 T N -1.782 112.587 114.554 -0.308 0.000 3.065 98 T HA 0.155 4.507 4.350 0.002 0.000 0.252 98 T C 0.899 175.359 174.700 -0.400 0.000 1.099 98 T CA -0.101 61.803 62.100 -0.325 0.000 1.063 98 T CB 0.270 69.013 68.868 -0.208 0.000 0.948 98 T HN 0.161 nan 8.240 nan 0.000 0.506 99 L N 1.008 122.020 121.223 -0.352 0.000 4.496 99 L HA -0.122 4.220 4.340 0.002 0.000 0.419 99 L C -0.034 176.837 176.870 0.002 0.000 1.139 99 L CA 0.530 55.269 54.840 -0.168 0.000 0.975 99 L CB -2.825 39.041 42.059 -0.322 0.000 2.099 99 L HN 0.519 nan 8.230 nan 0.000 0.818 100 D N 0.612 120.971 120.400 -0.068 0.000 2.372 100 D HA 0.267 4.908 4.640 0.002 0.000 0.243 100 D C 0.945 177.274 176.300 0.048 0.000 1.121 100 D CA 0.633 54.642 54.000 0.014 0.000 0.898 100 D CB 0.324 41.104 40.800 -0.034 0.000 1.202 100 D HN 0.351 nan 8.370 nan 0.000 0.428 101 N N 1.493 120.214 118.700 0.034 0.000 2.705 101 N HA -0.247 4.494 4.740 0.002 0.000 0.255 101 N C -1.196 174.308 175.510 -0.010 0.000 1.008 101 N CA 0.467 53.443 53.050 -0.124 0.000 0.742 101 N CB -0.719 37.520 38.487 -0.414 0.000 0.906 101 N HN 0.362 nan 8.380 nan 0.000 0.541 102 D N 1.072 121.510 120.400 0.064 0.000 2.508 102 D HA 0.414 5.056 4.640 0.002 0.000 0.224 102 D C -0.396 175.816 176.300 -0.147 0.000 1.171 102 D CA 0.060 54.102 54.000 0.070 0.000 1.006 102 D CB 0.034 40.977 40.800 0.238 0.000 1.073 102 D HN 0.489 nan 8.370 nan 0.000 0.513 103 I N 2.247 122.666 120.570 -0.252 0.000 2.775 103 I HA 0.418 4.590 4.170 0.002 0.000 0.295 103 I C -1.928 174.137 176.117 -0.087 0.000 1.287 103 I CA -0.839 60.327 61.300 -0.224 0.000 1.029 103 I CB 1.749 39.493 38.000 -0.427 0.000 1.282 103 I HN 0.186 nan 8.210 nan 0.000 0.426 104 M N 7.642 127.284 119.600 0.071 0.000 2.421 104 M HA 0.536 5.017 4.480 0.002 0.000 0.287 104 M C -2.297 174.171 176.300 0.279 0.000 1.183 104 M CA -0.547 54.867 55.300 0.190 0.000 0.916 104 M CB 2.212 34.864 32.600 0.086 0.000 1.701 104 M HN 0.489 nan 8.290 nan 0.000 0.470 105 L N 5.167 126.604 121.223 0.358 0.000 2.329 105 L HA 0.655 4.997 4.340 0.002 0.000 0.279 105 L C -1.188 175.888 176.870 0.344 0.000 1.014 105 L CA -0.800 54.250 54.840 0.350 0.000 0.814 105 L CB 2.089 44.337 42.059 0.315 0.000 1.257 105 L HN 0.687 nan 8.230 nan 0.000 0.424 106 I N 2.980 123.723 120.570 0.290 0.000 2.418 106 I HA 0.310 4.482 4.170 0.002 0.000 0.287 106 I C -0.235 175.797 176.117 -0.143 0.000 1.008 106 I CA -0.504 60.852 61.300 0.093 0.000 1.104 106 I CB 1.951 39.982 38.000 0.052 0.000 1.264 106 I HN 0.460 nan 8.210 nan 0.000 0.438 107 K N 6.985 127.052 120.400 -0.555 0.000 2.227 107 K HA 0.509 4.830 4.320 0.002 0.000 0.280 107 K C -0.667 175.639 176.600 -0.490 0.000 1.041 107 K CA -0.541 55.134 56.287 -1.020 0.000 0.905 107 K CB 0.803 32.470 32.500 -1.389 0.000 1.068 107 K HN 0.564 nan 8.250 nan 0.000 0.470 108 L N 3.013 123.997 121.223 -0.399 0.000 2.452 108 L HA 0.027 4.368 4.340 0.002 0.000 0.267 108 L C 1.684 178.438 176.870 -0.193 0.000 1.188 108 L CA -0.190 54.522 54.840 -0.214 0.000 0.821 108 L CB 1.210 43.183 42.059 -0.144 0.000 1.102 108 L HN 0.829 nan 8.230 nan 0.000 0.470 109 S N -0.548 115.081 115.700 -0.118 0.000 2.489 109 S HA 0.002 4.473 4.470 0.002 0.000 0.228 109 S C 0.588 175.145 174.600 -0.072 0.000 0.995 109 S CA 0.208 58.353 58.200 -0.093 0.000 0.934 109 S CB -0.090 63.074 63.200 -0.060 0.000 0.771 109 S HN 0.742 nan 8.310 nan 0.000 0.522 110 S N 0.515 116.177 115.700 -0.064 0.000 2.556 110 S HA 0.660 5.131 4.470 0.002 0.000 0.271 110 S C -3.498 171.077 174.600 -0.042 0.000 1.135 110 S CA -1.657 56.516 58.200 -0.046 0.000 0.858 110 S CB 1.257 64.442 63.200 -0.026 0.000 1.114 110 S HN 0.061 nan 8.310 nan 0.000 0.468 111 P HA 0.304 nan 4.420 nan 0.000 0.268 111 P C -0.178 177.123 177.300 0.001 0.000 1.204 111 P CA 0.086 63.178 63.100 -0.013 0.000 0.768 111 P CB 0.087 31.789 31.700 0.004 0.000 0.842 112 A N 3.645 126.472 122.820 0.012 0.000 2.511 112 A HA 0.271 4.593 4.320 0.002 0.000 0.242 112 A C 0.424 178.024 177.584 0.026 0.000 1.069 112 A CA 0.248 52.300 52.037 0.025 0.000 0.763 112 A CB -0.575 18.450 19.000 0.041 0.000 1.001 112 A HN 0.524 nan 8.150 nan 0.000 0.498 113 T N 3.871 118.439 114.554 0.022 0.000 2.749 113 T HA 0.443 4.794 4.350 0.002 0.000 0.295 113 T C 0.088 174.805 174.700 0.028 0.000 0.936 113 T CA 0.007 62.120 62.100 0.021 0.000 1.060 113 T CB 0.045 68.920 68.868 0.012 0.000 0.904 113 T HN 0.416 nan 8.240 nan 0.000 0.500 114 L N 4.874 126.116 121.223 0.031 0.000 2.326 114 L HA 0.551 4.892 4.340 0.002 0.000 0.278 114 L C 0.550 177.438 176.870 0.030 0.000 1.092 114 L CA -0.638 54.224 54.840 0.037 0.000 0.810 114 L CB 0.418 42.503 42.059 0.043 0.000 1.153 114 L HN 0.785 nan 8.230 nan 0.000 0.439 115 N N -0.733 117.986 118.700 0.031 0.000 3.517 115 N HA 0.108 4.850 4.740 0.002 0.000 0.329 115 N C 0.403 175.928 175.510 0.025 0.000 1.569 115 N CA -0.176 52.888 53.050 0.024 0.000 0.852 115 N CB 0.145 38.642 38.487 0.017 0.000 1.955 115 N HN 0.306 nan 8.380 nan 0.000 0.555 116 S N -0.991 114.720 115.700 0.018 0.000 2.382 116 S HA -0.070 4.402 4.470 0.002 0.000 0.228 116 S C 1.372 175.980 174.600 0.013 0.000 1.027 116 S CA 1.060 59.269 58.200 0.015 0.000 0.991 116 S CB -0.268 62.937 63.200 0.008 0.000 0.823 116 S HN 0.497 nan 8.310 nan 0.000 0.469 117 R N 0.071 120.580 120.500 0.015 0.000 2.362 117 R HA 0.492 4.834 4.340 0.002 0.000 0.227 117 R C -0.890 175.425 176.300 0.026 0.000 0.905 117 R CA 0.036 56.144 56.100 0.013 0.000 1.067 117 R CB 0.853 31.163 30.300 0.016 0.000 1.078 117 R HN 0.365 nan 8.270 nan 0.000 0.516 118 V N 0.164 120.099 119.914 0.036 0.000 2.559 118 V HA 0.779 4.900 4.120 0.002 0.000 0.289 118 V C -1.013 175.120 176.094 0.065 0.000 1.036 118 V CA -0.913 61.419 62.300 0.052 0.000 0.887 118 V CB 1.515 33.369 31.823 0.052 0.000 1.022 118 V HN 0.121 nan 8.190 nan 0.000 0.442 119 A N 2.870 125.744 122.820 0.091 0.000 2.572 119 A HA 0.940 5.261 4.320 0.002 0.000 0.295 119 A C -0.088 177.590 177.584 0.156 0.000 1.072 119 A CA -0.271 51.832 52.037 0.110 0.000 0.691 119 A CB 1.937 21.002 19.000 0.109 0.000 1.291 119 A HN 0.928 nan 8.150 nan 0.000 0.404 120 T N -1.176 113.453 114.554 0.126 0.000 2.904 120 T HA 0.538 4.890 4.350 0.002 0.000 0.290 120 T C -0.016 174.738 174.700 0.090 0.000 1.018 120 T CA -0.355 61.815 62.100 0.117 0.000 1.075 120 T CB 1.200 70.115 68.868 0.078 0.000 0.986 120 T HN 1.660 nan 8.240 nan 0.000 0.523 121 V N 1.882 121.804 119.914 0.012 0.000 2.581 121 V HA 0.532 4.653 4.120 0.002 0.000 0.303 121 V C 0.158 176.194 176.094 -0.097 0.000 1.041 121 V CA -0.672 61.531 62.300 -0.161 0.000 0.907 121 V CB 1.936 33.430 31.823 -0.549 0.000 0.994 121 V HN 1.190 nan 8.190 nan 0.000 0.442 122 S N 6.501 122.145 115.700 -0.094 0.000 2.562 122 S HA 0.400 4.871 4.470 0.002 0.000 0.281 122 S C -0.033 174.535 174.600 -0.053 0.000 1.333 122 S CA -0.318 57.850 58.200 -0.054 0.000 1.052 122 S CB 0.506 63.681 63.200 -0.042 0.000 0.884 122 S HN 0.618 nan 8.310 nan 0.000 0.506 123 L N 3.583 124.793 121.223 -0.023 0.000 2.472 123 L HA 0.302 4.643 4.340 0.002 0.000 0.260 123 L C -1.945 174.921 176.870 -0.006 0.000 1.209 123 L CA -1.970 52.867 54.840 -0.005 0.000 0.817 123 L CB -0.008 42.058 42.059 0.012 0.000 1.106 123 L HN 0.363 nan 8.230 nan 0.000 0.479 124 P HA 0.207 nan 4.420 nan 0.000 0.276 124 P C -0.798 176.504 177.300 0.004 0.000 1.230 124 P CA -0.187 62.914 63.100 0.002 0.000 0.776 124 P CB 0.673 32.381 31.700 0.013 0.000 0.888 128 c N 1.665 120.265 118.600 0.000 0.000 2.580 128 c HA 0.878 5.450 4.570 0.002 0.000 0.371 128 c C 1.306 175.392 174.090 -0.007 0.000 1.308 128 c CA 0.302 56.631 56.329 0.001 0.000 2.428 128 c CB 0.155 42.666 42.510 0.001 0.000 2.529 128 c HN 1.094 nan 8.230 nan 0.000 0.657 129 A N 1.024 123.837 122.820 -0.011 0.000 2.303 129 A HA 0.725 5.047 4.320 0.002 0.000 0.317 129 A C 0.254 177.826 177.584 -0.020 0.000 1.149 129 A CA -0.053 51.973 52.037 -0.019 0.000 0.822 129 A CB 0.346 19.328 19.000 -0.030 0.000 1.131 129 A HN 1.281 nan 8.150 nan 0.000 0.493 133 G N 0.590 109.360 108.800 -0.051 0.000 2.241 133 G HA2 -0.100 3.862 3.960 0.002 0.000 0.244 133 G HA3 -0.100 3.862 3.960 0.002 0.000 0.244 133 G C 0.549 175.418 174.900 -0.052 0.000 0.998 133 G CA 0.630 45.700 45.100 -0.050 0.000 0.621 133 G HN 1.717 nan 8.290 nan 0.000 0.519 134 T N 1.386 115.909 114.554 -0.052 0.000 2.916 134 T HA 0.406 4.758 4.350 0.002 0.000 0.303 134 T C 0.352 175.015 174.700 -0.061 0.000 1.025 134 T CA 0.685 62.757 62.100 -0.047 0.000 1.142 134 T CB 1.546 70.387 68.868 -0.046 0.000 0.947 134 T HN 0.523 nan 8.240 nan 0.000 0.544 135 E N 1.560 121.734 120.200 -0.044 0.000 2.283 135 E HA 0.384 4.735 4.350 0.002 0.000 0.278 135 E C -0.849 175.726 176.600 -0.041 0.000 1.027 135 E CA -0.721 55.654 56.400 -0.041 0.000 0.843 135 E CB 0.444 30.139 29.700 -0.009 0.000 1.062 135 E HN 0.670 nan 8.360 nan 0.000 0.401 136 c N 3.187 121.755 118.600 -0.053 0.000 3.044 136 c HA 0.590 5.162 4.570 0.002 0.000 0.315 136 c C -1.038 173.042 174.090 -0.017 0.000 1.320 136 c CA -0.994 55.306 56.329 -0.050 0.000 1.582 136 c CB 0.974 43.420 42.510 -0.106 0.000 2.039 136 c HN 0.788 nan 8.230 nan 0.000 0.466 137 L N 1.733 122.956 121.223 0.000 0.000 2.333 137 L HA 0.790 5.131 4.340 0.002 0.000 0.280 137 L C -0.994 175.883 176.870 0.012 0.000 1.004 137 L CA -0.099 54.759 54.840 0.029 0.000 0.820 137 L CB 0.635 42.735 42.059 0.068 0.000 1.247 137 L HN 0.622 nan 8.230 nan 0.000 0.416 138 I N 3.968 124.533 120.570 -0.007 0.000 2.530 138 I HA 0.674 4.846 4.170 0.002 0.000 0.297 138 I C -0.458 175.630 176.117 -0.048 0.000 1.011 138 I CA -0.322 60.974 61.300 -0.007 0.000 1.107 138 I CB 2.180 40.183 38.000 0.005 0.000 1.285 138 I HN 0.751 nan 8.210 nan 0.000 0.436 139 S N 3.147 118.816 115.700 -0.052 0.000 2.546 139 S HA 1.003 5.474 4.470 0.002 0.000 0.274 139 S C -0.586 173.904 174.600 -0.183 0.000 1.121 139 S CA -0.673 57.425 58.200 -0.169 0.000 0.887 139 S CB 2.366 65.433 63.200 -0.222 0.000 1.094 139 S HN 1.163 nan 8.310 nan 0.000 0.474 140 G N 0.178 108.779 108.800 -0.332 0.000 2.313 140 G HA2 0.393 4.354 3.960 0.002 0.000 0.296 140 G HA3 0.393 4.354 3.960 0.002 0.000 0.296 140 G C -1.545 173.144 174.900 -0.352 0.000 1.356 140 G CA -0.797 44.138 45.100 -0.275 0.000 0.833 140 G HN 0.641 nan 8.290 nan 0.000 0.552 141 W N 1.448 122.697 121.300 -0.086 0.000 2.937 141 W HA 0.431 5.092 4.660 0.002 0.000 0.435 141 W C 0.900 177.391 176.519 -0.048 0.000 0.912 141 W CA -0.123 57.116 57.345 -0.176 0.000 2.209 141 W CB 0.911 30.067 29.460 -0.506 0.000 1.144 141 W HN 0.810 nan 8.180 nan 0.000 0.762 142 G N 0.993 109.891 108.800 0.163 0.000 2.508 142 G HA2 -0.016 3.945 3.960 0.002 0.000 0.278 142 G HA3 -0.016 3.945 3.960 0.002 0.000 0.278 142 G C -0.068 174.705 174.900 -0.213 0.000 1.389 142 G CA -0.472 44.702 45.100 0.124 0.000 1.050 142 G HN -0.056 nan 8.290 nan 0.000 0.522 143 N N -0.594 117.814 118.700 -0.487 0.000 2.458 143 N HA 0.044 4.785 4.740 0.002 0.000 0.258 143 N C 1.469 176.807 175.510 -0.287 0.000 1.219 143 N CA 0.692 53.336 53.050 -0.677 0.000 0.902 143 N CB 1.096 39.264 38.487 -0.531 0.000 1.076 143 N HN 0.452 nan 8.380 nan 0.000 0.455 144 T N -0.969 113.445 114.554 -0.232 0.000 3.069 144 T HA 0.173 4.524 4.350 0.002 0.000 0.252 144 T C 0.050 174.704 174.700 -0.077 0.000 1.053 144 T CA 0.138 62.167 62.100 -0.118 0.000 0.964 144 T CB 0.046 68.863 68.868 -0.085 0.000 1.005 144 T HN 0.396 nan 8.240 nan 0.000 0.532 145 K N 0.633 120.985 120.400 -0.081 0.000 2.378 145 K HA 0.593 4.915 4.320 0.002 0.000 0.252 145 K C 0.273 176.859 176.600 -0.023 0.000 0.931 145 K CA -0.727 55.536 56.287 -0.039 0.000 0.794 145 K CB 2.256 34.742 32.500 -0.024 0.000 1.181 145 K HN -0.119 nan 8.250 nan 0.000 0.425 146 S N 1.041 116.737 115.700 -0.006 0.000 2.335 146 S HA -0.044 4.428 4.470 0.002 0.000 0.216 146 S C 0.563 175.171 174.600 0.014 0.000 1.032 146 S CA 1.000 59.205 58.200 0.009 0.000 1.000 146 S CB 0.064 63.272 63.200 0.014 0.000 0.928 146 S HN 0.622 nan 8.310 nan 0.000 0.434 147 S N 0.891 116.599 115.700 0.013 0.000 2.416 147 S HA 0.559 5.030 4.470 0.002 0.000 0.287 147 S C 0.552 175.162 174.600 0.017 0.000 1.139 147 S CA 0.116 58.327 58.200 0.017 0.000 1.058 147 S CB 0.517 63.727 63.200 0.017 0.000 0.967 147 S HN 0.795 nan 8.310 nan 0.000 0.495 148 G N 3.028 111.842 108.800 0.023 0.000 2.513 148 G HA2 -0.083 3.879 3.960 0.002 0.000 0.227 148 G HA3 -0.083 3.879 3.960 0.002 0.000 0.227 148 G C -0.319 174.602 174.900 0.036 0.000 1.176 148 G CA -0.246 44.873 45.100 0.032 0.000 0.967 148 G HN 0.944 nan 8.290 nan 0.000 0.587 149 S N -0.379 115.347 115.700 0.044 0.000 2.317 149 S HA 0.583 5.055 4.470 0.002 0.000 0.208 149 S C -0.602 174.064 174.600 0.110 0.000 0.849 149 S CA 0.798 59.052 58.200 0.090 0.000 1.042 149 S CB 0.300 63.593 63.200 0.156 0.000 1.316 149 S HN 2.037 nan 8.310 nan 0.000 0.386 150 S N 3.387 119.104 115.700 0.028 0.000 2.733 150 S HA 0.660 5.132 4.470 0.002 0.000 0.294 150 S C -1.244 173.355 174.600 -0.001 0.000 1.149 150 S CA -0.419 57.826 58.200 0.076 0.000 1.034 150 S CB 0.557 63.786 63.200 0.048 0.000 1.015 150 S HN 0.474 nan 8.310 nan 0.000 0.486 151 Y N 4.249 124.572 120.300 0.039 0.000 2.350 151 Y HA 0.439 4.990 4.550 0.002 0.000 0.340 151 Y C -1.678 174.246 175.900 0.040 0.000 1.006 151 Y CA -1.652 56.478 58.100 0.049 0.000 1.166 151 Y CB 0.903 39.399 38.460 0.059 0.000 1.168 151 Y HN 0.575 nan 8.280 nan 0.000 0.502 152 P HA 0.067 nan 4.420 nan 0.000 0.274 152 P C 0.367 177.756 177.300 0.148 0.000 1.231 152 P CA -0.311 62.851 63.100 0.104 0.000 0.790 152 P CB 1.528 33.262 31.700 0.057 0.000 0.951 153 S N 1.560 117.313 115.700 0.089 0.000 2.425 153 S HA 0.046 4.517 4.470 0.002 0.000 0.225 153 S C 0.799 175.475 174.600 0.126 0.000 1.024 153 S CA 0.138 58.376 58.200 0.063 0.000 0.951 153 S CB -0.611 62.592 63.200 0.004 0.000 0.796 153 S HN 0.355 nan 8.310 nan 0.000 0.498 154 L N 2.073 123.323 121.223 0.044 0.000 2.325 154 L HA 0.533 4.874 4.340 0.002 0.000 0.279 154 L C -0.217 176.559 176.870 -0.157 0.000 1.054 154 L CA -1.125 53.630 54.840 -0.142 0.000 0.804 154 L CB 1.060 42.979 42.059 -0.234 0.000 1.200 154 L HN 0.134 nan 8.230 nan 0.000 0.436 155 L N 3.227 124.260 121.223 -0.317 0.000 2.540 155 L HA 0.065 4.407 4.340 0.002 0.000 0.276 155 L C -0.042 176.569 176.870 -0.433 0.000 1.212 155 L CA 0.700 55.099 54.840 -0.734 0.000 0.893 155 L CB 0.083 41.793 42.059 -0.582 0.000 1.138 155 L HN 0.511 nan 8.230 nan 0.000 0.491 156 Q N 4.272 123.788 119.800 -0.473 0.000 2.214 156 Q HA 0.426 4.767 4.340 0.002 0.000 0.251 156 Q C -0.820 174.935 176.000 -0.409 0.000 0.936 156 Q CA -0.448 55.145 55.803 -0.351 0.000 0.894 156 Q CB 1.845 30.433 28.738 -0.250 0.000 1.252 156 Q HN 0.725 nan 8.270 nan 0.000 0.448 157 c N 1.334 119.597 118.600 -0.561 0.000 2.667 157 c HA 0.747 5.319 4.570 0.002 0.000 0.323 157 c C -0.391 173.367 174.090 -0.553 0.000 1.214 157 c CA -0.644 55.314 56.329 -0.617 0.000 1.721 157 c CB 1.483 43.479 42.510 -0.856 0.000 2.275 157 c HN 0.710 nan 8.230 nan 0.000 0.491 158 L N 2.122 123.211 121.223 -0.223 0.000 2.562 158 L HA 0.389 4.731 4.340 0.002 0.000 0.266 158 L C -1.005 175.924 176.870 0.099 0.000 0.949 158 L CA -0.254 54.585 54.840 -0.001 0.000 0.879 158 L CB 1.391 43.473 42.059 0.038 0.000 1.278 158 L HN 0.762 nan 8.230 nan 0.000 0.404 159 K N 3.652 124.178 120.400 0.210 0.000 2.234 159 K HA 0.751 5.072 4.320 0.002 0.000 0.282 159 K C -0.487 176.249 176.600 0.226 0.000 1.039 159 K CA -0.158 56.237 56.287 0.181 0.000 0.928 159 K CB 1.837 34.450 32.500 0.188 0.000 1.039 159 K HN 0.595 nan 8.250 nan 0.000 0.470 160 A N 4.122 126.986 122.820 0.073 0.000 2.609 160 A HA 0.641 4.963 4.320 0.002 0.000 0.291 160 A C -2.884 174.567 177.584 -0.222 0.000 1.096 160 A CA -1.420 50.548 52.037 -0.115 0.000 0.684 160 A CB 1.680 20.587 19.000 -0.154 0.000 1.282 160 A HN 0.425 nan 8.150 nan 0.000 0.412 161 P HA 0.460 nan 4.420 nan 0.000 0.293 161 P C -0.564 176.598 177.300 -0.231 0.000 1.291 161 P CA -0.430 62.523 63.100 -0.245 0.000 0.867 161 P CB 1.378 32.935 31.700 -0.238 0.000 1.074 162 V N 3.965 123.783 119.914 -0.161 0.000 2.450 162 V HA -0.024 4.098 4.120 0.002 0.000 0.281 162 V C 0.933 176.964 176.094 -0.106 0.000 1.019 162 V CA 0.259 62.481 62.300 -0.130 0.000 1.062 162 V CB -0.727 31.040 31.823 -0.094 0.000 0.979 162 V HN 0.324 nan 8.190 nan 0.000 0.477 163 L N 4.898 126.065 121.223 -0.094 0.000 2.436 163 L HA 0.327 4.668 4.340 0.002 0.000 0.265 163 L C 1.082 177.932 176.870 -0.035 0.000 1.168 163 L CA -0.275 54.526 54.840 -0.064 0.000 0.815 163 L CB 0.907 42.938 42.059 -0.047 0.000 1.109 163 L HN 0.798 nan 8.230 nan 0.000 0.462 164 S N 0.663 116.348 115.700 -0.025 0.000 2.563 164 S HA -0.107 4.365 4.470 0.002 0.000 0.269 164 S C 1.080 175.681 174.600 0.003 0.000 1.364 164 S CA -0.077 58.117 58.200 -0.011 0.000 1.010 164 S CB 0.335 63.532 63.200 -0.006 0.000 0.877 164 S HN 0.853 nan 8.310 nan 0.000 0.549 165 N N 1.425 120.130 118.700 0.008 0.000 2.223 165 N HA -0.200 4.541 4.740 0.002 0.000 0.185 165 N C 1.724 177.249 175.510 0.025 0.000 1.016 165 N CA 1.980 55.042 53.050 0.020 0.000 0.863 165 N CB -0.937 37.561 38.487 0.019 0.000 0.983 165 N HN 0.768 nan 8.380 nan 0.000 0.429 166 S N -0.395 115.315 115.700 0.016 0.000 2.383 166 S HA 0.002 4.474 4.470 0.002 0.000 0.227 166 S C 1.930 176.539 174.600 0.016 0.000 1.026 166 S CA 1.227 59.436 58.200 0.016 0.000 0.981 166 S CB -0.565 62.641 63.200 0.010 0.000 0.818 166 S HN 0.334 nan 8.310 nan 0.000 0.472 167 S N 0.082 115.789 115.700 0.011 0.000 2.461 167 S HA 0.015 4.487 4.470 0.002 0.000 0.228 167 S C 1.982 176.596 174.600 0.023 0.000 1.005 167 S CA 0.676 58.880 58.200 0.007 0.000 0.942 167 S CB -0.680 62.519 63.200 -0.002 0.000 0.776 167 S HN 0.759 nan 8.310 nan 0.000 0.514 168 c N 2.302 120.927 118.600 0.043 0.000 2.476 168 c HA 0.072 4.644 4.570 0.002 0.000 0.278 168 c C 2.431 176.601 174.090 0.133 0.000 1.274 168 c CA 0.736 57.119 56.329 0.090 0.000 1.713 168 c CB -0.897 41.654 42.510 0.069 0.000 2.039 168 c HN 0.525 nan 8.230 nan 0.000 0.484 169 K N 1.179 121.635 120.400 0.094 0.000 2.155 169 K HA -0.094 4.228 4.320 0.002 0.000 0.203 169 K C 2.192 178.837 176.600 0.075 0.000 1.052 169 K CA 1.643 57.992 56.287 0.103 0.000 0.948 169 K CB -0.320 32.224 32.500 0.074 0.000 0.728 169 K HN 0.666 nan 8.250 nan 0.000 0.448 170 S N 0.663 116.384 115.700 0.035 0.000 2.399 170 S HA -0.114 4.358 4.470 0.002 0.000 0.231 170 S C 2.010 176.586 174.600 -0.040 0.000 1.022 170 S CA 1.499 59.700 58.200 0.002 0.000 0.983 170 S CB -0.194 63.000 63.200 -0.010 0.000 0.803 170 S HN 0.084 nan 8.310 nan 0.000 0.480 171 S N 0.231 115.892 115.700 -0.065 0.000 2.406 171 S HA 0.121 4.593 4.470 0.002 0.000 0.228 171 S C -0.244 174.107 174.600 -0.415 0.000 1.020 171 S CA 0.583 58.617 58.200 -0.276 0.000 0.965 171 S CB -0.288 62.705 63.200 -0.347 0.000 0.798 171 S HN 0.765 nan 8.310 nan 0.000 0.488 172 Y N 0.881 121.206 120.300 0.040 0.000 2.584 172 Y HA 0.392 4.943 4.550 0.002 0.000 0.358 172 Y C -2.942 173.014 175.900 0.092 0.000 1.028 172 Y CA -2.769 55.388 58.100 0.096 0.000 1.148 172 Y CB 0.394 38.968 38.460 0.191 0.000 1.126 172 Y HN -0.009 nan 8.280 nan 0.000 0.658 173 P HA 0.102 nan 4.420 nan 0.000 0.267 173 P C 1.049 178.415 177.300 0.110 0.000 1.205 173 P CA 1.252 64.413 63.100 0.102 0.000 0.765 173 P CB 1.002 32.731 31.700 0.049 0.000 0.828 174 G N 3.288 112.144 108.800 0.093 0.000 2.189 174 G HA2 -0.318 3.643 3.960 0.002 0.000 0.267 174 G HA3 -0.318 3.643 3.960 0.002 0.000 0.267 174 G C 0.632 175.585 174.900 0.089 0.000 0.975 174 G CA 0.255 45.401 45.100 0.075 0.000 0.644 174 G HN 0.601 nan 8.290 nan 0.000 0.537 175 Q N -0.879 119.011 119.800 0.149 0.000 2.164 175 Q HA 0.343 4.684 4.340 0.002 0.000 0.226 175 Q C 0.489 176.624 176.000 0.225 0.000 0.813 175 Q CA -0.275 55.623 55.803 0.159 0.000 0.978 175 Q CB 1.141 30.023 28.738 0.239 0.000 1.149 175 Q HN 0.504 nan 8.270 nan 0.000 0.489 176 I N 2.899 123.594 120.570 0.208 0.000 2.304 176 I HA 0.146 4.318 4.170 0.002 0.000 0.291 176 I C 0.951 177.141 176.117 0.122 0.000 1.018 176 I CA 0.159 61.570 61.300 0.185 0.000 1.260 176 I CB 0.586 38.677 38.000 0.152 0.000 1.390 176 I HN 0.065 nan 8.210 nan 0.000 0.475 177 T N 1.775 116.401 114.554 0.120 0.000 2.880 177 T HA 0.426 4.778 4.350 0.002 0.000 0.279 177 T C 1.292 176.032 174.700 0.067 0.000 0.990 177 T CA -0.160 61.985 62.100 0.075 0.000 0.938 177 T CB 1.470 70.374 68.868 0.059 0.000 1.206 177 T HN 0.634 nan 8.240 nan 0.000 0.573 178 G N -0.094 108.731 108.800 0.042 0.000 2.679 178 G HA2 -0.014 3.947 3.960 0.002 0.000 0.212 178 G HA3 -0.014 3.947 3.960 0.002 0.000 0.212 178 G C 0.866 175.787 174.900 0.036 0.000 1.137 178 G CA -0.182 44.935 45.100 0.028 0.000 0.787 178 G HN 0.736 nan 8.290 nan 0.000 0.534 179 N N 0.364 119.103 118.700 0.066 0.000 2.321 179 N HA 0.263 5.005 4.740 0.002 0.000 0.242 179 N C -0.207 175.402 175.510 0.165 0.000 1.141 179 N CA 0.171 53.294 53.050 0.122 0.000 0.864 179 N CB 0.646 39.241 38.487 0.180 0.000 1.100 179 N HN 0.294 nan 8.380 nan 0.000 0.510 180 M N 1.004 120.680 119.600 0.126 0.000 2.457 180 M HA 0.522 5.004 4.480 0.002 0.000 0.300 180 M C -0.742 175.609 176.300 0.085 0.000 1.141 180 M CA -0.803 54.571 55.300 0.123 0.000 0.901 180 M CB 2.806 35.490 32.600 0.141 0.000 1.687 180 M HN -0.068 nan 8.290 nan 0.000 0.449 181 I N -1.659 118.963 120.570 0.087 0.000 2.892 181 I HA 0.708 4.880 4.170 0.002 0.000 0.306 181 I C -1.076 175.087 176.117 0.077 0.000 1.078 181 I CA -0.750 60.587 61.300 0.062 0.000 1.032 181 I CB 2.083 40.109 38.000 0.043 0.000 1.229 181 I HN 0.559 nan 8.210 nan 0.000 0.435 182 c N 3.517 122.144 118.600 0.045 0.000 2.319 182 c HA 0.672 5.243 4.570 0.002 0.000 0.335 182 c C 0.209 174.310 174.090 0.017 0.000 1.274 182 c CA -0.350 56.018 56.329 0.065 0.000 1.806 182 c CB 0.839 43.377 42.510 0.047 0.000 2.329 182 c HN 0.544 nan 8.230 nan 0.000 0.524 183 V N 4.770 124.709 119.914 0.042 0.000 2.340 183 V HA 0.361 4.482 4.120 0.002 0.000 0.277 183 V C -0.698 175.349 176.094 -0.078 0.000 1.017 183 V CA -0.191 62.018 62.300 -0.152 0.000 0.820 183 V CB 0.025 31.555 31.823 -0.489 0.000 1.028 183 V HN 0.704 nan 8.190 nan 0.000 0.436 184 F N 3.623 123.595 119.950 0.036 0.000 2.420 184 F HA 0.481 5.010 4.527 0.003 0.000 0.342 184 F C 1.216 177.028 175.800 0.020 0.000 1.113 184 F CA -0.694 57.320 58.000 0.023 0.000 1.059 184 F CB 1.686 40.699 39.000 0.021 0.000 1.128 184 F HN 0.257 nan 8.300 nan 0.000 0.475 185 L N 1.585 122.908 121.223 0.167 0.000 2.240 185 L HA -0.136 4.206 4.340 0.002 0.000 0.211 185 L C 2.187 179.106 176.870 0.083 0.000 1.106 185 L CA 0.728 55.621 54.840 0.089 0.000 0.793 185 L CB -0.381 41.703 42.059 0.043 0.000 0.927 185 L HN 0.692 nan 8.230 nan 0.000 0.446 186 Q N 1.499 121.362 119.800 0.106 0.000 2.515 186 Q HA 0.089 4.431 4.340 0.002 0.000 0.212 186 Q C 0.670 176.700 176.000 0.050 0.000 0.970 186 Q CA 0.730 56.570 55.803 0.062 0.000 0.941 186 Q CB -0.034 28.730 28.738 0.043 0.000 0.998 186 Q HN 0.287 nan 8.270 nan 0.000 0.518 187 G N 1.535 110.382 108.800 0.079 0.000 3.429 187 G HA2 -0.239 3.723 3.960 0.002 0.000 0.605 187 G HA3 -0.239 3.723 3.960 0.002 0.000 0.605 187 G C -1.047 173.871 174.900 0.030 0.000 0.973 187 G CA -0.204 44.934 45.100 0.063 0.000 0.774 187 G HN 0.450 nan 8.290 nan 0.000 0.422 188 K N 0.413 120.817 120.400 0.006 0.000 6.865 188 K HA -0.039 4.283 4.320 0.002 0.000 0.761 188 K C -0.316 176.388 176.600 0.174 0.000 2.274 188 K CA 1.596 57.909 56.287 0.043 0.000 1.700 188 K CB -0.245 32.205 32.500 -0.082 0.000 1.937 188 K HN 1.090 nan 8.250 nan 0.000 0.307 189 D N -0.028 120.449 120.400 0.129 0.000 2.738 189 D HA 0.321 4.962 4.640 0.002 0.000 0.308 189 D C -1.095 175.273 176.300 0.115 0.000 1.311 189 D CA 0.154 54.247 54.000 0.156 0.000 0.799 189 D CB 1.177 42.057 40.800 0.133 0.000 1.332 189 D HN 0.288 nan 8.370 nan 0.000 0.441 190 S N -0.543 115.239 115.700 0.137 0.000 2.652 190 S HA 0.768 5.239 4.470 0.002 0.000 0.270 190 S C -0.002 174.634 174.600 0.059 0.000 1.243 190 S CA -0.505 57.755 58.200 0.101 0.000 0.999 190 S CB 1.445 64.735 63.200 0.149 0.000 0.973 190 S HN 0.689 nan 8.310 nan 0.000 0.544 191 c N 0.016 118.646 118.600 0.050 0.000 3.335 191 c HA 0.559 5.131 4.570 0.002 0.000 0.356 191 c C -1.200 172.937 174.090 0.078 0.000 1.570 191 c CA -0.485 55.869 56.329 0.041 0.000 1.271 191 c CB 1.096 43.603 42.510 -0.005 0.000 1.873 191 c HN 0.998 nan 8.230 nan 0.000 0.439 192 Q N 0.609 120.465 119.800 0.094 0.000 2.286 192 Q HA 0.422 4.763 4.340 0.002 0.000 0.290 192 Q C 0.975 177.126 176.000 0.250 0.000 1.049 192 Q CA 2.164 58.073 55.803 0.176 0.000 0.923 192 Q CB 0.258 29.120 28.738 0.207 0.000 1.183 192 Q HN 1.469 nan 8.270 nan 0.000 0.383 193 G N 2.700 111.678 108.800 0.296 0.000 2.279 193 G HA2 -0.241 3.720 3.960 0.002 0.000 0.223 193 G HA3 -0.241 3.720 3.960 0.002 0.000 0.223 193 G C 0.545 175.657 174.900 0.352 0.000 1.015 193 G CA 0.156 45.492 45.100 0.393 0.000 0.621 193 G HN 0.631 nan 8.290 nan 0.000 0.506 194 D N 1.416 121.955 120.400 0.232 0.000 2.347 194 D HA 0.185 4.827 4.640 0.002 0.000 0.213 194 D C 1.371 177.764 176.300 0.156 0.000 0.985 194 D CA 0.830 54.942 54.000 0.187 0.000 0.879 194 D CB 0.059 40.933 40.800 0.123 0.000 0.919 194 D HN 0.420 nan 8.370 nan 0.000 0.526 195 S N -0.464 115.327 115.700 0.152 0.000 2.558 195 S HA 0.312 4.783 4.470 0.002 0.000 0.291 195 S C 1.601 176.214 174.600 0.021 0.000 1.306 195 S CA 0.652 58.915 58.200 0.105 0.000 1.056 195 S CB 1.101 64.380 63.200 0.132 0.000 0.836 195 S HN 0.458 nan 8.310 nan 0.000 0.504 196 G N 1.644 110.444 108.800 -0.000 0.000 2.234 196 G HA2 -0.155 3.806 3.960 0.002 0.000 0.235 196 G HA3 -0.155 3.806 3.960 0.002 0.000 0.235 196 G C 0.373 175.307 174.900 0.056 0.000 0.997 196 G CA -0.147 44.942 45.100 -0.019 0.000 0.623 196 G HN 1.126 nan 8.290 nan 0.000 0.514 197 G N 0.638 109.497 108.800 0.098 0.000 2.580 197 G HA2 0.650 4.612 3.960 0.002 0.000 0.278 197 G HA3 0.650 4.612 3.960 0.002 0.000 0.278 197 G C -2.346 172.640 174.900 0.144 0.000 1.212 197 G CA -0.574 44.603 45.100 0.127 0.000 0.939 197 G HN 0.282 nan 8.290 nan 0.000 0.513 198 P HA 0.343 nan 4.420 nan 0.000 0.288 198 P C -0.799 176.563 177.300 0.103 0.000 1.267 198 P CA -0.446 62.743 63.100 0.148 0.000 0.815 198 P CB 1.934 33.797 31.700 0.273 0.000 0.989 199 V N 4.158 124.095 119.914 0.038 0.000 2.350 199 V HA 0.247 4.368 4.120 0.002 0.000 0.285 199 V C 0.139 176.196 176.094 -0.062 0.000 1.014 199 V CA -0.620 61.647 62.300 -0.055 0.000 0.831 199 V CB 1.833 33.533 31.823 -0.206 0.000 1.000 199 V HN 0.260 nan 8.190 nan 0.000 0.433 200 V N 4.102 123.990 119.914 -0.044 0.000 2.448 200 V HA 0.503 4.624 4.120 0.002 0.000 0.295 200 V C -0.310 175.753 176.094 -0.052 0.000 1.025 200 V CA -0.379 61.879 62.300 -0.072 0.000 0.859 200 V CB 1.747 33.509 31.823 -0.103 0.000 0.988 200 V HN 0.958 nan 8.190 nan 0.000 0.431 201 c N 4.354 122.917 118.600 -0.061 0.000 2.397 201 c HA 0.498 5.069 4.570 0.002 0.000 0.325 201 c C 0.499 174.566 174.090 -0.037 0.000 1.201 201 c CA -1.094 55.208 56.329 -0.047 0.000 1.377 201 c CB 0.518 42.993 42.510 -0.057 0.000 2.038 201 c HN 0.975 nan 8.230 nan 0.000 0.457 202 N N 1.802 120.488 118.700 -0.023 0.000 2.727 202 N HA -0.180 4.562 4.740 0.002 0.000 0.249 202 N C 1.013 176.508 175.510 -0.024 0.000 1.048 202 N CA 1.933 54.972 53.050 -0.018 0.000 0.714 202 N CB -1.193 37.282 38.487 -0.019 0.000 0.959 202 N HN 1.680 nan 8.380 nan 0.000 0.544 203 G N -1.552 107.230 108.800 -0.030 0.000 2.162 203 G HA2 -0.342 3.620 3.960 0.002 0.000 0.260 203 G HA3 -0.342 3.620 3.960 0.002 0.000 0.260 203 G C 0.041 174.895 174.900 -0.076 0.000 0.976 203 G CA 1.021 46.094 45.100 -0.044 0.000 0.655 203 G HN 0.603 nan 8.290 nan 0.000 0.533 210 Q N 2.871 122.651 119.800 -0.033 0.000 2.316 210 Q HA 0.491 4.832 4.340 0.002 0.000 0.235 210 Q C 0.485 176.493 176.000 0.013 0.000 0.863 210 Q CA 0.738 56.536 55.803 -0.009 0.000 0.939 210 Q CB 2.020 30.739 28.738 -0.032 0.000 1.108 210 Q HN 0.776 nan 8.270 nan 0.000 0.522 211 G N 0.436 109.238 108.800 0.004 0.000 2.612 211 G HA2 0.677 4.639 3.960 0.002 0.000 0.298 211 G HA3 0.677 4.639 3.960 0.002 0.000 0.298 211 G C -1.138 173.835 174.900 0.123 0.000 1.336 211 G CA -0.517 44.621 45.100 0.063 0.000 0.953 211 G HN -0.004 nan 8.290 nan 0.000 0.482 212 I N 0.935 121.619 120.570 0.190 0.000 2.474 212 I HA 0.250 4.422 4.170 0.002 0.000 0.294 212 I C 0.151 176.435 176.117 0.277 0.000 1.005 212 I CA -1.118 60.291 61.300 0.183 0.000 1.113 212 I CB 2.288 40.339 38.000 0.085 0.000 1.289 212 I HN 0.098 nan 8.210 nan 0.000 0.436 213 V N 5.051 125.119 119.914 0.257 0.000 2.509 213 V HA -0.046 4.076 4.120 0.002 0.000 0.297 213 V C 0.825 176.936 176.094 0.028 0.000 1.014 213 V CA 0.833 63.185 62.300 0.088 0.000 1.127 213 V CB 0.686 32.586 31.823 0.127 0.000 0.925 213 V HN 0.992 nan 8.190 nan 0.000 0.480 214 S N 4.945 120.581 115.700 -0.106 0.000 3.526 214 S HA 0.344 4.815 4.470 0.002 0.000 0.222 214 S C -0.066 174.672 174.600 0.231 0.000 1.001 214 S CA 0.040 58.342 58.200 0.170 0.000 0.831 214 S CB 0.570 63.891 63.200 0.201 0.000 0.941 214 S HN 0.886 nan 8.310 nan 0.000 0.585 215 W N 0.259 121.444 121.300 -0.192 0.000 2.923 215 W HA 0.644 5.305 4.660 0.002 0.000 0.373 215 W C -0.493 175.910 176.519 -0.194 0.000 1.205 215 W CA -0.419 56.816 57.345 -0.183 0.000 1.180 215 W CB 0.355 29.706 29.460 -0.181 0.000 1.477 215 W HN 0.596 nan 8.180 nan 0.000 0.581 216 G N -0.253 108.640 108.800 0.154 0.000 2.430 216 G HA2 0.439 4.400 3.960 0.002 0.000 0.300 216 G HA3 0.439 4.400 3.960 0.002 0.000 0.300 216 G C -2.894 172.242 174.900 0.393 0.000 1.330 216 G CA -0.829 44.288 45.100 0.029 0.000 0.813 216 G HN 0.799 nan 8.290 nan 0.000 0.487 220 c N 0.729 119.372 118.600 0.073 0.000 3.359 220 c HA 0.801 5.372 4.570 0.002 0.000 0.194 220 c C -0.155 173.982 174.090 0.077 0.000 1.659 220 c CA -0.440 55.932 56.329 0.071 0.000 1.338 220 c CB -1.237 41.298 42.510 0.042 0.000 2.109 220 c HN 0.617 nan 8.230 nan 0.000 0.518 221 Q N 0.581 120.438 119.800 0.096 0.000 2.837 221 Q HA 0.123 4.464 4.340 0.002 0.000 0.239 221 Q C -1.115 174.922 176.000 0.062 0.000 1.001 221 Q CA -0.594 55.260 55.803 0.085 0.000 0.960 221 Q CB 1.155 29.966 28.738 0.122 0.000 1.923 221 Q HN 0.522 nan 8.270 nan 0.000 0.471 222 K N 2.234 122.658 120.400 0.040 0.000 2.524 222 K HA -0.066 4.256 4.320 0.002 0.000 0.279 222 K C -0.023 176.573 176.600 -0.005 0.000 0.993 222 K CA 0.765 57.066 56.287 0.023 0.000 1.030 222 K CB 0.203 32.709 32.500 0.011 0.000 0.891 222 K HN 0.742 nan 8.250 nan 0.000 0.488 223 N N 1.982 120.675 118.700 -0.011 0.000 2.713 223 N HA -0.159 4.583 4.740 0.002 0.000 0.251 223 N C -1.114 174.317 175.510 -0.132 0.000 1.117 223 N CA 1.062 54.075 53.050 -0.063 0.000 0.770 223 N CB -0.350 38.087 38.487 -0.083 0.000 1.137 223 N HN 0.591 nan 8.380 nan 0.000 0.566 224 K N 0.164 120.526 120.400 -0.063 0.000 2.842 224 K HA 0.301 4.623 4.320 0.002 0.000 0.176 224 K C -2.385 174.288 176.600 0.121 0.000 1.080 224 K CA -1.173 55.071 56.287 -0.071 0.000 0.954 224 K CB 1.849 34.375 32.500 0.042 0.000 1.203 224 K HN 0.111 nan 8.250 nan 0.000 0.611 225 P HA 0.027 nan 4.420 nan 0.000 0.272 225 P C 0.498 177.883 177.300 0.142 0.000 1.240 225 P CA -0.092 63.094 63.100 0.144 0.000 0.791 225 P CB 0.721 32.486 31.700 0.108 0.000 0.978 226 G N 0.113 108.974 108.800 0.102 0.000 2.491 226 G HA2 0.431 4.392 3.960 0.002 0.000 0.242 226 G HA3 0.431 4.392 3.960 0.002 0.000 0.242 226 G C -0.154 174.615 174.900 -0.218 0.000 1.266 226 G CA -0.389 44.657 45.100 -0.091 0.000 0.844 226 G HN 0.521 nan 8.290 nan 0.000 0.571 227 V N 0.509 119.996 119.914 -0.713 0.000 2.715 227 V HA 0.874 4.995 4.120 0.002 0.000 0.310 227 V C -1.296 174.352 176.094 -0.743 0.000 1.054 227 V CA -1.333 60.550 62.300 -0.694 0.000 0.928 227 V CB 1.472 32.507 31.823 -1.313 0.000 1.007 227 V HN 0.607 nan 8.190 nan 0.000 0.437 228 Y N 0.496 120.683 120.300 -0.188 0.000 2.524 228 Y HA 0.624 5.175 4.550 0.002 0.000 0.347 228 Y C 0.666 176.573 175.900 0.011 0.000 1.005 228 Y CA -0.730 57.338 58.100 -0.053 0.000 1.025 228 Y CB 2.265 40.702 38.460 -0.038 0.000 1.275 228 Y HN 0.757 nan 8.280 nan 0.000 0.460 229 T N 2.468 117.127 114.554 0.175 0.000 2.916 229 T HA 0.072 4.424 4.350 0.002 0.000 0.303 229 T C 0.001 174.798 174.700 0.161 0.000 1.025 229 T CA -0.426 61.753 62.100 0.132 0.000 1.142 229 T CB 0.206 69.084 68.868 0.016 0.000 0.947 229 T HN 0.406 nan 8.240 nan 0.000 0.544 230 K N 3.742 124.268 120.400 0.210 0.000 2.183 230 K HA 0.241 4.562 4.320 0.002 0.000 0.272 230 K C 0.876 177.638 176.600 0.269 0.000 1.113 230 K CA -0.342 56.060 56.287 0.193 0.000 0.949 230 K CB -0.065 32.523 32.500 0.146 0.000 1.365 230 K HN 0.363 nan 8.250 nan 0.000 0.420 231 V N 3.562 123.597 119.914 0.201 0.000 2.626 231 V HA -0.301 3.820 4.120 0.002 0.000 0.252 231 V C 2.268 178.509 176.094 0.245 0.000 1.067 231 V CA 1.710 64.156 62.300 0.243 0.000 1.081 231 V CB -0.901 31.001 31.823 0.132 0.000 0.686 231 V HN 1.016 nan 8.190 nan 0.000 0.468 232 c N 0.448 119.132 118.600 0.139 0.000 2.419 232 c HA -0.084 4.487 4.570 0.002 0.000 0.281 232 c C 2.207 176.325 174.090 0.048 0.000 1.336 232 c CA 0.515 56.892 56.329 0.080 0.000 1.770 232 c CB -1.642 40.892 42.510 0.039 0.000 1.929 232 c HN 0.582 nan 8.230 nan 0.000 0.509 233 N N 0.240 118.938 118.700 -0.005 0.000 2.571 233 N HA 0.004 4.746 4.740 0.002 0.000 0.189 233 N C 0.520 175.829 175.510 -0.335 0.000 1.154 233 N CA 0.968 53.880 53.050 -0.230 0.000 0.907 233 N CB -0.441 37.770 38.487 -0.460 0.000 0.977 233 N HN 0.788 nan 8.380 nan 0.000 0.449 234 Y N -1.400 118.956 120.300 0.093 0.000 2.588 234 Y HA 0.250 4.801 4.550 0.003 0.000 0.247 234 Y C 1.741 177.764 175.900 0.205 0.000 1.157 234 Y CA -0.293 57.913 58.100 0.177 0.000 1.215 234 Y CB 0.345 38.917 38.460 0.188 0.000 1.245 234 Y HN -0.198 nan 8.280 nan 0.000 0.534 235 V N 0.344 120.385 119.914 0.213 0.000 2.295 235 V HA -0.338 3.783 4.120 0.002 0.000 0.246 235 V C 1.824 177.983 176.094 0.108 0.000 1.049 235 V CA 2.389 64.771 62.300 0.136 0.000 1.024 235 V CB -0.535 31.331 31.823 0.072 0.000 0.648 235 V HN 0.541 nan 8.190 nan 0.000 0.447 236 N N -1.243 117.521 118.700 0.105 0.000 2.069 236 N HA -0.273 4.468 4.740 0.002 0.000 0.191 236 N C 1.723 177.305 175.510 0.120 0.000 1.031 236 N CA 1.768 54.868 53.050 0.083 0.000 0.852 236 N CB -0.251 38.281 38.487 0.075 0.000 1.018 236 N HN 0.669 nan 8.380 nan 0.000 0.423 237 W N 2.070 123.405 121.300 0.058 0.000 2.358 237 W HA -0.023 4.638 4.660 0.002 0.000 0.303 237 W C 1.759 178.289 176.519 0.018 0.000 1.208 237 W CA 0.938 58.326 57.345 0.072 0.000 1.274 237 W CB -0.282 29.305 29.460 0.211 0.000 1.138 237 W HN -0.019 nan 8.180 nan 0.000 0.515 238 I N 0.254 120.827 120.570 0.005 0.000 2.252 238 I HA -0.303 3.868 4.170 0.002 0.000 0.245 238 I C 2.487 178.372 176.117 -0.387 0.000 1.102 238 I CA 1.683 62.815 61.300 -0.280 0.000 1.385 238 I CB -0.585 37.410 38.000 -0.008 0.000 1.064 238 I HN 0.041 nan 8.210 nan 0.000 0.414 239 Q N 0.785 120.452 119.800 -0.221 0.000 2.046 239 Q HA -0.237 4.104 4.340 0.002 0.000 0.200 239 Q C 2.172 178.011 176.000 -0.268 0.000 0.975 239 Q CA 1.760 57.433 55.803 -0.217 0.000 0.836 239 Q CB -0.083 28.589 28.738 -0.110 0.000 0.896 239 Q HN 0.415 nan 8.270 nan 0.000 0.428 240 Q N -1.196 118.458 119.800 -0.244 0.000 2.084 240 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 240 Q C 2.000 177.793 176.000 -0.344 0.000 0.978 240 Q CA 1.926 57.589 55.803 -0.234 0.000 0.844 240 Q CB -0.024 28.610 28.738 -0.173 0.000 0.898 240 Q HN 0.396 nan 8.270 nan 0.000 0.426 241 T N 0.876 115.092 114.554 -0.564 0.000 2.746 241 T HA -0.098 4.254 4.350 0.002 0.000 0.267 241 T C 1.768 176.089 174.700 -0.630 0.000 1.039 241 T CA 0.939 62.660 62.100 -0.632 0.000 1.142 241 T CB -0.142 68.130 68.868 -0.993 0.000 0.866 241 T HN 0.216 nan 8.240 nan 0.000 0.444 242 I N 1.289 121.374 120.570 -0.809 0.000 2.286 242 I HA -0.165 4.006 4.170 0.002 0.000 0.248 242 I C 2.862 178.758 176.117 -0.367 0.000 1.115 242 I CA 1.030 61.773 61.300 -0.929 0.000 1.392 242 I CB -0.418 36.974 38.000 -1.014 0.000 1.065 242 I HN 0.192 nan 8.210 nan 0.000 0.418 243 A N 0.538 123.196 122.820 -0.270 0.000 1.969 243 A HA 0.004 4.325 4.320 0.002 0.000 0.218 243 A C 2.258 179.796 177.584 -0.076 0.000 1.169 243 A CA 1.588 53.545 52.037 -0.133 0.000 0.635 243 A CB -0.494 18.436 19.000 -0.117 0.000 0.810 243 A HN 0.418 nan 8.150 nan 0.000 0.445 244 A N -1.226 121.537 122.820 -0.095 0.000 2.307 244 A HA 0.441 4.762 4.320 0.002 0.000 0.218 244 A C 0.341 177.934 177.584 0.014 0.000 1.228 244 A CA 0.103 52.114 52.037 -0.043 0.000 0.857 244 A CB -0.224 18.735 19.000 -0.068 0.000 0.897 244 A HN 0.581 nan 8.150 nan 0.000 0.495 245 N N 0.000 118.746 118.700 0.076 0.000 1.763 245 N HA 0.000 4.741 4.740 0.002 0.000 0.220 245 N CA 0.000 53.163 53.050 0.188 0.000 0.885 245 N CB 0.000 38.653 38.487 0.276 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667