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 1mtu_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 0.000 176.100 176.117 -0.029 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 16 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 17 V N 4.080 123.991 119.914 -0.005 0.000 2.427 17 V HA 0.678 4.839 4.120 0.068 0.000 0.286 17 V C 1.145 177.238 176.094 -0.002 0.000 1.034 17 V CA 0.510 62.805 62.300 -0.008 0.000 0.893 17 V CB 1.304 33.128 31.823 0.003 0.000 0.982 17 V HN 1.143 nan 8.190 nan 0.000 0.452 18 G N 3.562 112.355 108.800 -0.011 0.000 2.160 18 G HA2 -0.159 3.842 3.960 0.068 0.000 0.251 18 G HA3 -0.159 3.842 3.960 0.068 0.000 0.251 18 G C 0.495 175.401 174.900 0.009 0.000 1.008 18 G CA 0.292 45.385 45.100 -0.013 0.000 0.724 18 G HN 1.288 nan 8.290 nan 0.000 0.514 19 G N -0.730 108.073 108.800 0.005 0.000 2.641 19 G HA2 0.860 4.860 3.960 0.068 0.000 0.239 19 G HA3 0.860 4.860 3.960 0.068 0.000 0.239 19 G C -0.315 174.631 174.900 0.077 0.000 1.402 19 G CA -0.380 44.726 45.100 0.009 0.000 1.046 19 G HN 1.319 nan 8.290 nan 0.000 0.565 20 Y N -3.328 116.950 120.300 -0.036 0.000 2.615 20 Y HA 0.666 5.259 4.550 0.071 0.000 0.341 20 Y C -0.185 175.687 175.900 -0.046 0.000 1.089 20 Y CA -1.394 56.684 58.100 -0.035 0.000 1.049 20 Y CB 0.593 39.035 38.460 -0.029 0.000 1.296 20 Y HN 0.405 nan 8.280 nan 0.000 0.470 21 T N 1.774 116.382 114.554 0.089 0.000 2.784 21 T HA 0.068 4.458 4.350 0.068 0.000 0.291 21 T C 0.860 175.585 174.700 0.042 0.000 0.942 21 T CA -0.182 61.919 62.100 0.001 0.000 1.161 21 T CB 0.159 69.051 68.868 0.040 0.000 0.885 21 T HN 0.918 nan 8.240 nan 0.000 0.534 22 c N 2.735 121.261 118.600 -0.124 0.000 2.413 22 c HA 0.309 4.920 4.570 0.068 0.000 0.276 22 c C 1.697 175.806 174.090 0.032 0.000 1.236 22 c CA 0.503 56.788 56.329 -0.073 0.000 1.735 22 c CB -1.624 40.773 42.510 -0.188 0.000 2.031 22 c HN 1.238 nan 8.230 nan 0.000 0.474 23 G N -0.767 108.034 108.800 0.002 0.000 2.885 23 G HA2 0.431 4.432 3.960 0.068 0.000 0.685 23 G HA3 0.431 4.432 3.960 0.068 0.000 0.685 23 G C -0.463 174.438 174.900 0.001 0.000 1.216 23 G CA -0.474 44.637 45.100 0.019 0.000 0.790 23 G HN 1.085 nan 8.290 nan 0.000 0.631 24 A N 2.505 125.333 122.820 0.015 0.000 2.573 24 A HA 0.434 4.795 4.320 0.068 0.000 0.250 24 A C 1.545 179.135 177.584 0.010 0.000 1.049 24 A CA 1.252 53.301 52.037 0.021 0.000 0.767 24 A CB -0.237 18.782 19.000 0.031 0.000 0.965 24 A HN 2.018 nan 8.150 nan 0.000 0.514 25 N N 0.931 119.634 118.700 0.005 0.000 2.741 25 N HA -0.206 4.574 4.740 0.068 0.000 0.251 25 N C 0.907 176.398 175.510 -0.032 0.000 1.112 25 N CA 1.626 54.671 53.050 -0.009 0.000 0.750 25 N CB -1.804 36.689 38.487 0.010 0.000 1.119 25 N HN 1.079 nan 8.380 nan 0.000 0.561 26 T N -3.676 110.851 114.554 -0.045 0.000 3.113 26 T HA 0.196 4.587 4.350 0.068 0.000 0.256 26 T C 0.869 175.515 174.700 -0.090 0.000 1.131 26 T CA 0.487 62.564 62.100 -0.039 0.000 1.074 26 T CB 0.363 69.224 68.868 -0.011 0.000 0.944 26 T HN 0.052 nan 8.240 nan 0.000 0.516 27 V N 3.543 123.340 119.914 -0.194 0.000 2.320 27 V HA 0.285 4.446 4.120 0.068 0.000 0.257 27 V C -1.533 174.265 176.094 -0.493 0.000 0.996 27 V CA -1.697 60.338 62.300 -0.442 0.000 0.928 27 V CB 1.110 32.641 31.823 -0.488 0.000 1.169 27 V HN 0.167 nan 8.190 nan 0.000 0.475 28 P HA -0.174 nan 4.420 nan 0.000 0.223 28 P C 1.021 178.276 177.300 -0.075 0.000 1.144 28 P CA 1.431 64.462 63.100 -0.114 0.000 0.783 28 P CB 0.074 31.780 31.700 0.009 0.000 0.771 29 Y N -1.415 118.912 120.300 0.045 0.000 2.482 29 Y HA 0.388 4.983 4.550 0.075 0.000 0.270 29 Y C 1.220 177.159 175.900 0.066 0.000 1.152 29 Y CA -1.121 57.012 58.100 0.054 0.000 1.292 29 Y CB -1.338 37.149 38.460 0.046 0.000 1.070 29 Y HN -0.137 nan 8.280 nan 0.000 0.528 30 Q N 2.027 121.685 119.800 -0.236 0.000 2.313 30 Q HA 0.428 4.809 4.340 0.068 0.000 0.266 30 Q C -1.144 174.938 176.000 0.137 0.000 0.989 30 Q CA -0.103 55.675 55.803 -0.041 0.000 0.890 30 Q CB 1.051 29.667 28.738 -0.203 0.000 1.200 30 Q HN 0.241 nan 8.270 nan 0.000 0.396 31 V N 3.110 123.147 119.914 0.205 0.000 2.864 31 V HA 0.596 4.757 4.120 0.068 0.000 0.314 31 V C -0.757 175.488 176.094 0.252 0.000 1.073 31 V CA -0.779 61.635 62.300 0.190 0.000 0.956 31 V CB 2.215 34.102 31.823 0.106 0.000 1.023 31 V HN 0.823 nan 8.190 nan 0.000 0.435 32 S N 3.945 119.697 115.700 0.088 0.000 2.478 32 S HA 0.669 5.179 4.470 0.068 0.000 0.312 32 S C -0.917 173.540 174.600 -0.239 0.000 1.094 32 S CA -0.607 57.570 58.200 -0.038 0.000 1.081 32 S CB 0.541 63.510 63.200 -0.386 0.000 1.007 32 S HN 0.548 nan 8.310 nan 0.000 0.475 33 L N 5.458 126.401 121.223 -0.467 0.000 2.276 33 L HA 0.512 4.893 4.340 0.068 0.000 0.286 33 L C 0.668 177.029 176.870 -0.849 0.000 1.061 33 L CA -0.597 53.822 54.840 -0.703 0.000 0.807 33 L CB 0.832 42.271 42.059 -1.032 0.000 1.177 33 L HN 0.671 nan 8.230 nan 0.000 0.429 38 G N 0.570 109.248 108.800 -0.203 0.000 2.176 38 G HA2 -0.075 3.926 3.960 0.068 0.000 0.232 38 G HA3 -0.075 3.926 3.960 0.068 0.000 0.232 38 G C -0.182 174.784 174.900 0.110 0.000 0.986 38 G CA 0.667 45.755 45.100 -0.020 0.000 0.643 38 G HN 2.088 nan 8.290 nan 0.000 0.522 39 Y N -2.785 117.489 120.300 -0.043 0.000 2.687 39 Y HA 0.661 5.246 4.550 0.058 0.000 0.338 39 Y C -0.570 175.329 175.900 -0.002 0.000 1.189 39 Y CA -1.364 56.712 58.100 -0.040 0.000 1.097 39 Y CB 0.089 38.523 38.460 -0.044 0.000 1.342 39 Y HN 0.479 nan 8.280 nan 0.000 0.461 40 H N 2.550 121.582 119.070 -0.062 0.000 2.767 40 H HA 0.370 4.979 4.556 0.089 0.000 0.316 40 H C -0.058 175.283 175.328 0.023 0.000 1.059 40 H CA 0.246 56.188 56.048 -0.176 0.000 1.461 40 H CB 0.589 30.211 29.762 -0.233 0.000 1.475 40 H HN 0.655 nan 8.280 nan 0.000 0.531 41 F N 1.209 120.758 119.950 -0.668 0.000 2.789 41 F HA 0.444 5.013 4.527 0.069 0.000 0.320 41 F C -0.471 175.097 175.800 -0.387 0.000 1.079 41 F CA -0.707 57.080 58.000 -0.355 0.000 1.205 41 F CB 0.048 38.913 39.000 -0.225 0.000 1.046 41 F HN 0.450 nan 8.300 nan 0.000 0.586 42 c N 0.508 118.420 118.600 -1.147 0.000 3.312 42 c HA 0.757 5.368 4.570 0.068 0.000 0.332 42 c C 0.568 174.413 174.090 -0.409 0.000 1.340 42 c CA -0.575 55.407 56.329 -0.579 0.000 1.265 42 c CB 1.173 43.416 42.510 -0.445 0.000 1.563 42 c HN 0.696 nan 8.230 nan 0.000 0.471 43 G N -0.106 108.678 108.800 -0.027 0.000 2.552 43 G HA2 0.840 4.841 3.960 0.068 0.000 0.318 43 G HA3 0.840 4.841 3.960 0.068 0.000 0.318 43 G C -0.325 174.601 174.900 0.043 0.000 1.240 43 G CA 0.157 45.346 45.100 0.148 0.000 1.002 43 G HN 1.454 nan 8.290 nan 0.000 0.493 44 G N -1.785 107.077 108.800 0.104 0.000 2.506 44 G HA2 0.522 4.523 3.960 0.068 0.000 0.292 44 G HA3 0.522 4.523 3.960 0.068 0.000 0.292 44 G C -1.382 173.604 174.900 0.145 0.000 1.425 44 G CA -0.319 44.833 45.100 0.087 0.000 0.788 44 G HN 0.871 nan 8.290 nan 0.000 0.490 45 S N -0.567 115.223 115.700 0.151 0.000 2.532 45 S HA 0.525 5.036 4.470 0.068 0.000 0.299 45 S C -0.784 173.921 174.600 0.176 0.000 1.105 45 S CA -0.502 57.821 58.200 0.204 0.000 1.018 45 S CB 1.716 65.023 63.200 0.179 0.000 1.021 45 S HN 0.747 nan 8.310 nan 0.000 0.483 46 L N 4.925 126.269 121.223 0.201 0.000 2.313 46 L HA 0.446 4.827 4.340 0.068 0.000 0.282 46 L C 0.598 177.558 176.870 0.149 0.000 1.092 46 L CA 0.212 55.152 54.840 0.168 0.000 0.831 46 L CB 0.122 42.279 42.059 0.162 0.000 1.159 46 L HN 0.821 nan 8.230 nan 0.000 0.442 47 I N 1.060 121.714 120.570 0.141 0.000 4.070 47 I HA 0.426 4.637 4.170 0.068 0.000 0.328 47 I C -0.101 176.077 176.117 0.101 0.000 1.298 47 I CA -0.165 61.196 61.300 0.102 0.000 1.173 47 I CB -0.051 37.998 38.000 0.081 0.000 1.051 47 I HN 0.700 nan 8.210 nan 0.000 0.409 48 N N -0.477 118.308 118.700 0.142 0.000 3.179 48 N HA 0.117 4.897 4.740 0.068 0.000 0.250 48 N C 0.408 176.002 175.510 0.141 0.000 1.507 48 N CA -0.112 53.019 53.050 0.135 0.000 0.883 48 N CB 0.589 39.163 38.487 0.145 0.000 1.435 48 N HN -0.091 nan 8.380 nan 0.000 0.532 49 S N -1.693 114.076 115.700 0.115 0.000 2.469 49 S HA -0.179 4.332 4.470 0.068 0.000 0.238 49 S C 0.967 175.604 174.600 0.063 0.000 0.998 49 S CA 1.410 59.659 58.200 0.082 0.000 0.957 49 S CB -0.377 62.859 63.200 0.061 0.000 0.764 49 S HN 0.681 nan 8.310 nan 0.000 0.514 50 Q N -1.249 118.606 119.800 0.091 0.000 2.103 50 Q HA 0.311 4.691 4.340 0.068 0.000 0.219 50 Q C -1.441 174.436 176.000 -0.204 0.000 0.784 50 Q CA -0.418 55.347 55.803 -0.063 0.000 1.014 50 Q CB 0.764 29.432 28.738 -0.116 0.000 1.183 50 Q HN 0.637 nan 8.270 nan 0.000 0.469 51 W N -0.087 121.222 121.300 0.015 0.000 2.883 51 W HA 0.595 5.296 4.660 0.067 0.000 0.335 51 W C -0.905 175.630 176.519 0.027 0.000 1.083 51 W CA -0.649 56.703 57.345 0.013 0.000 1.233 51 W CB 1.612 31.072 29.460 -0.000 0.000 1.412 51 W HN -0.315 nan 8.180 nan 0.000 0.490 52 V N 3.484 123.566 119.914 0.281 0.000 2.680 52 V HA 0.567 4.728 4.120 0.068 0.000 0.309 52 V C -0.900 175.315 176.094 0.202 0.000 1.052 52 V CA -1.193 61.220 62.300 0.188 0.000 0.908 52 V CB 1.889 33.776 31.823 0.105 0.000 1.001 52 V HN 0.315 nan 8.190 nan 0.000 0.431 53 V N 3.860 123.869 119.914 0.158 0.000 2.459 53 V HA 0.870 5.031 4.120 0.068 0.000 0.295 53 V C -0.089 176.064 176.094 0.099 0.000 1.029 53 V CA 0.496 62.880 62.300 0.140 0.000 0.874 53 V CB 1.826 33.725 31.823 0.128 0.000 0.985 53 V HN 1.043 nan 8.190 nan 0.000 0.438 54 S N 4.494 120.238 115.700 0.073 0.000 2.903 54 S HA 0.890 5.401 4.470 0.068 0.000 0.314 54 S C -0.494 174.092 174.600 -0.024 0.000 1.177 54 S CA -0.023 58.189 58.200 0.020 0.000 0.859 54 S CB 1.658 64.855 63.200 -0.005 0.000 1.265 54 S HN 1.515 nan 8.310 nan 0.000 0.584 55 A N 0.575 123.334 122.820 -0.101 0.000 2.310 55 A HA 0.748 5.109 4.320 0.068 0.000 0.299 55 A C 1.126 178.573 177.584 -0.228 0.000 1.147 55 A CA 0.139 52.069 52.037 -0.179 0.000 0.818 55 A CB 0.482 19.290 19.000 -0.321 0.000 1.096 55 A HN 1.321 nan 8.150 nan 0.000 0.495 56 A N 1.123 123.764 122.820 -0.297 0.000 1.972 56 A HA -0.160 4.201 4.320 0.068 0.000 0.219 56 A C 1.714 179.054 177.584 -0.406 0.000 1.169 56 A CA 1.752 53.500 52.037 -0.482 0.000 0.635 56 A CB -0.976 17.385 19.000 -1.065 0.000 0.810 56 A HN 1.084 nan 8.150 nan 0.000 0.446 57 H N -2.356 116.557 119.070 -0.261 0.000 2.563 57 H HA 0.015 4.611 4.556 0.067 0.000 0.272 57 H C 1.193 176.570 175.328 0.083 0.000 1.005 57 H CA 1.127 57.176 56.048 0.002 0.000 1.171 57 H CB -0.505 29.333 29.762 0.127 0.000 1.351 57 H HN 0.405 nan 8.280 nan 0.000 0.602 58 c N 0.728 119.243 118.600 -0.143 0.000 2.697 58 c HA 0.084 4.695 4.570 0.068 0.000 0.267 58 c C 0.803 174.975 174.090 0.136 0.000 1.278 58 c CA -0.685 55.662 56.329 0.030 0.000 1.708 58 c CB -1.907 40.575 42.510 -0.048 0.000 1.860 58 c HN 0.574 nan 8.230 nan 0.000 0.589 59 Y N 3.331 123.634 120.300 0.004 0.000 2.811 59 Y HA 0.252 4.844 4.550 0.070 0.000 0.334 59 Y C 0.351 176.241 175.900 -0.016 0.000 1.247 59 Y CA 1.044 59.149 58.100 0.009 0.000 1.526 59 Y CB 0.079 38.530 38.460 -0.014 0.000 1.284 59 Y HN 0.317 nan 8.280 nan 0.000 0.586 60 K N 3.451 123.172 120.400 -1.133 0.000 2.625 60 K HA 0.417 4.778 4.320 0.068 0.000 0.284 60 K C -1.393 174.707 176.600 -0.833 0.000 0.984 60 K CA -0.517 55.254 56.287 -0.860 0.000 0.865 60 K CB 1.177 33.282 32.500 -0.657 0.000 1.468 60 K HN 0.692 nan 8.250 nan 0.000 0.407 61 S N 0.161 115.562 115.700 -0.498 0.000 2.632 61 S HA 0.601 5.111 4.470 0.068 0.000 0.271 61 S C 0.686 175.155 174.600 -0.219 0.000 1.260 61 S CA 0.242 58.276 58.200 -0.276 0.000 1.010 61 S CB 1.182 64.306 63.200 -0.127 0.000 0.965 61 S HN 1.303 nan 8.310 nan 0.000 0.534 62 G N 0.771 109.486 108.800 -0.142 0.000 2.289 62 G HA2 -0.197 3.804 3.960 0.068 0.000 0.280 62 G HA3 -0.197 3.804 3.960 0.068 0.000 0.280 62 G C -0.273 174.556 174.900 -0.118 0.000 1.089 62 G CA -0.048 44.981 45.100 -0.118 0.000 0.939 62 G HN 0.792 nan 8.290 nan 0.000 0.499 63 I N 0.168 120.683 120.570 -0.092 0.000 2.342 63 I HA 0.323 4.533 4.170 0.068 0.000 0.291 63 I C 0.579 176.657 176.117 -0.065 0.000 1.010 63 I CA -0.363 60.915 61.300 -0.036 0.000 1.308 63 I CB 1.640 39.643 38.000 0.005 0.000 1.400 63 I HN 0.317 nan 8.210 nan 0.000 0.488 64 Q N 6.040 125.784 119.800 -0.094 0.000 2.322 64 Q HA 0.450 4.831 4.340 0.068 0.000 0.265 64 Q C -1.508 174.391 176.000 -0.167 0.000 0.985 64 Q CA -0.703 55.021 55.803 -0.132 0.000 0.849 64 Q CB 2.037 30.664 28.738 -0.185 0.000 1.274 64 Q HN 0.482 nan 8.270 nan 0.000 0.449 65 V N 5.113 124.955 119.914 -0.120 0.000 2.432 65 V HA 0.388 4.548 4.120 0.068 0.000 0.275 65 V C -0.093 175.949 176.094 -0.086 0.000 1.043 65 V CA -0.330 61.906 62.300 -0.106 0.000 0.925 65 V CB 1.120 32.911 31.823 -0.053 0.000 0.985 65 V HN 0.727 nan 8.190 nan 0.000 0.466 66 R N 5.438 125.866 120.500 -0.119 0.000 2.288 66 R HA 0.554 4.935 4.340 0.068 0.000 0.326 66 R C -1.068 175.266 176.300 0.057 0.000 0.959 66 R CA -0.691 55.382 56.100 -0.045 0.000 0.834 66 R CB 1.198 31.333 30.300 -0.275 0.000 1.157 66 R HN 0.451 nan 8.270 nan 0.000 0.470 70 E N 0.313 120.616 120.200 0.170 0.000 2.277 70 E HA 0.425 4.815 4.350 0.068 0.000 0.274 70 E C 0.012 176.803 176.600 0.319 0.000 1.022 70 E CA -0.264 56.253 56.400 0.195 0.000 0.853 70 E CB 2.669 32.419 29.700 0.083 0.000 1.086 70 E HN 0.211 nan 8.360 nan 0.000 0.397 71 D N 0.696 121.250 120.400 0.258 0.000 3.106 71 D HA -0.061 4.620 4.640 0.068 0.000 0.216 71 D C -0.146 176.352 176.300 0.330 0.000 1.540 71 D CA -0.107 54.065 54.000 0.286 0.000 1.389 71 D CB 0.236 41.121 40.800 0.142 0.000 1.080 71 D HN 0.248 nan 8.370 nan 0.000 0.270 72 N N 1.273 120.076 118.700 0.172 0.000 2.401 72 N HA 0.072 4.853 4.740 0.068 0.000 0.255 72 N C 1.186 176.713 175.510 0.028 0.000 1.110 72 N CA -0.071 53.053 53.050 0.123 0.000 0.949 72 N CB 0.545 39.079 38.487 0.079 0.000 1.110 72 N HN 0.453 nan 8.380 nan 0.000 0.490 73 I N 1.265 121.777 120.570 -0.095 0.000 3.176 73 I HA -0.043 4.168 4.170 0.068 0.000 0.275 73 I C 0.718 176.759 176.117 -0.127 0.000 1.298 73 I CA 0.343 61.485 61.300 -0.264 0.000 1.445 73 I CB 0.177 37.792 38.000 -0.642 0.000 1.075 73 I HN 0.067 nan 8.210 nan 0.000 0.482 74 N N 1.119 119.791 118.700 -0.047 0.000 2.282 74 N HA 0.214 4.994 4.740 0.068 0.000 0.185 74 N C 0.097 175.616 175.510 0.014 0.000 1.099 74 N CA 0.188 53.230 53.050 -0.013 0.000 0.878 74 N CB 1.122 39.610 38.487 0.001 0.000 0.993 74 N HN 0.236 nan 8.380 nan 0.000 0.481 75 V N 1.343 121.271 119.914 0.023 0.000 2.680 75 V HA 0.327 4.487 4.120 0.068 0.000 0.309 75 V C 0.009 176.126 176.094 0.039 0.000 1.052 75 V CA -0.830 61.489 62.300 0.031 0.000 0.908 75 V CB 2.854 34.694 31.823 0.028 0.000 1.001 75 V HN -0.275 nan 8.190 nan 0.000 0.431 76 V N 4.169 124.101 119.914 0.031 0.000 2.389 76 V HA 0.234 4.395 4.120 0.068 0.000 0.264 76 V C 0.835 176.928 176.094 -0.001 0.000 1.049 76 V CA 0.159 62.466 62.300 0.011 0.000 0.932 76 V CB 0.689 32.500 31.823 -0.020 0.000 1.011 76 V HN 1.040 nan 8.190 nan 0.000 0.475 77 E N 3.515 123.716 120.200 0.003 0.000 2.489 77 E HA 0.438 4.828 4.350 0.068 0.000 0.204 77 E C 0.885 177.480 176.600 -0.009 0.000 1.006 77 E CA 0.398 56.801 56.400 0.004 0.000 0.936 77 E CB 1.006 30.718 29.700 0.021 0.000 1.002 77 E HN 0.926 nan 8.360 nan 0.000 0.488 78 G N 1.554 110.338 108.800 -0.028 0.000 2.650 78 G HA2 -0.172 3.828 3.960 0.068 0.000 0.686 78 G HA3 -0.172 3.828 3.960 0.068 0.000 0.686 78 G C -0.055 174.829 174.900 -0.027 0.000 1.205 78 G CA -0.419 44.658 45.100 -0.037 0.000 0.781 78 G HN 0.063 nan 8.290 nan 0.000 0.648 79 N N -0.801 117.877 118.700 -0.036 0.000 2.980 79 N HA -0.199 4.581 4.740 0.068 0.000 0.213 79 N C -0.248 175.250 175.510 -0.020 0.000 0.892 79 N CA 0.628 53.667 53.050 -0.018 0.000 1.025 79 N CB -0.393 38.098 38.487 0.006 0.000 1.030 79 N HN 0.354 nan 8.380 nan 0.000 0.585 80 E N 0.814 120.981 120.200 -0.056 0.000 2.366 80 E HA 0.164 4.554 4.350 0.068 0.000 0.266 80 E C -0.150 176.374 176.600 -0.126 0.000 1.051 80 E CA 0.127 56.493 56.400 -0.056 0.000 0.884 80 E CB 0.427 30.047 29.700 -0.132 0.000 1.006 80 E HN 0.018 nan 8.360 nan 0.000 0.417 81 Q N 1.780 121.583 119.800 0.005 0.000 2.275 81 Q HA 0.327 4.707 4.340 0.068 0.000 0.266 81 Q C -1.361 174.798 176.000 0.265 0.000 1.002 81 Q CA -0.583 55.232 55.803 0.020 0.000 0.761 81 Q CB 1.150 29.910 28.738 0.037 0.000 1.255 81 Q HN 0.371 nan 8.270 nan 0.000 0.446 82 F N 3.645 123.576 119.950 -0.033 0.000 2.385 82 F HA 0.546 5.105 4.527 0.053 0.000 0.360 82 F C 0.075 175.850 175.800 -0.041 0.000 1.122 82 F CA -1.181 56.794 58.000 -0.042 0.000 1.090 82 F CB 0.604 39.578 39.000 -0.044 0.000 1.150 82 F HN 0.337 nan 8.300 nan 0.000 0.472 83 I N 1.934 122.579 120.570 0.126 0.000 2.533 83 I HA 0.264 4.474 4.170 0.068 0.000 0.290 83 I C -0.064 176.049 176.117 -0.006 0.000 1.056 83 I CA -0.620 60.706 61.300 0.043 0.000 1.057 83 I CB 2.193 40.203 38.000 0.017 0.000 1.240 83 I HN 0.302 nan 8.210 nan 0.000 0.423 84 S N 3.582 119.271 115.700 -0.018 0.000 2.576 84 S HA 0.462 4.973 4.470 0.068 0.000 0.276 84 S C 0.297 174.861 174.600 -0.061 0.000 1.339 84 S CA -0.650 57.525 58.200 -0.042 0.000 1.039 84 S CB 1.209 64.387 63.200 -0.036 0.000 0.902 84 S HN 0.686 nan 8.310 nan 0.000 0.516 85 A N 1.997 124.777 122.820 -0.066 0.000 2.409 85 A HA 0.411 4.771 4.320 0.068 0.000 0.262 85 A C 1.247 178.783 177.584 -0.079 0.000 1.113 85 A CA -0.363 51.626 52.037 -0.079 0.000 0.790 85 A CB 0.130 19.095 19.000 -0.058 0.000 1.046 85 A HN 0.891 nan 8.150 nan 0.000 0.496 86 S N 1.593 117.225 115.700 -0.113 0.000 2.439 86 S HA 0.129 4.640 4.470 0.068 0.000 0.224 86 S C 0.526 175.084 174.600 -0.070 0.000 1.029 86 S CA 0.756 58.899 58.200 -0.096 0.000 0.946 86 S CB -0.287 62.835 63.200 -0.129 0.000 0.797 86 S HN 0.913 nan 8.310 nan 0.000 0.504 87 K N -0.007 120.344 120.400 -0.082 0.000 2.572 87 K HA 0.564 4.924 4.320 0.068 0.000 0.263 87 K C -1.849 174.770 176.600 0.032 0.000 0.932 87 K CA -0.636 55.644 56.287 -0.011 0.000 0.838 87 K CB 1.505 34.002 32.500 -0.005 0.000 1.366 87 K HN -0.059 nan 8.250 nan 0.000 0.425 88 S N 2.517 118.295 115.700 0.131 0.000 2.478 88 S HA 0.509 5.019 4.470 0.068 0.000 0.312 88 S C -0.397 174.326 174.600 0.205 0.000 1.094 88 S CA -0.800 57.523 58.200 0.205 0.000 1.081 88 S CB 0.514 63.909 63.200 0.324 0.000 1.007 88 S HN 0.492 nan 8.310 nan 0.000 0.475 89 I N 3.254 123.954 120.570 0.217 0.000 2.371 89 I HA 0.279 4.489 4.170 0.068 0.000 0.282 89 I C -0.501 175.755 176.117 0.233 0.000 1.031 89 I CA -0.700 60.721 61.300 0.203 0.000 1.180 89 I CB 1.140 39.274 38.000 0.224 0.000 1.336 89 I HN 0.253 nan 8.210 nan 0.000 0.467 90 V N 5.443 125.424 119.914 0.112 0.000 2.614 90 V HA 0.032 4.192 4.120 0.068 0.000 0.291 90 V C 0.798 176.980 176.094 0.147 0.000 1.049 90 V CA -0.366 61.971 62.300 0.061 0.000 1.038 90 V CB 0.775 32.535 31.823 -0.105 0.000 0.980 90 V HN 0.590 nan 8.190 nan 0.000 0.481 91 H N 7.387 126.450 119.070 -0.012 0.000 3.125 91 H HA -0.001 4.595 4.556 0.067 0.000 0.310 91 H C -1.667 173.647 175.328 -0.024 0.000 0.980 91 H CA -0.918 55.016 56.048 -0.190 0.000 1.422 91 H CB 1.404 30.846 29.762 -0.534 0.000 1.432 91 H HN 0.425 nan 8.280 nan 0.000 0.577 92 P HA -0.109 nan 4.420 nan 0.000 0.218 92 P C 0.730 178.089 177.300 0.098 0.000 1.146 92 P CA 1.348 64.446 63.100 -0.003 0.000 0.813 92 P CB 0.361 32.031 31.700 -0.050 0.000 0.778 93 S N -2.720 113.137 115.700 0.261 0.000 2.582 93 S HA 0.084 4.594 4.470 0.068 0.000 0.234 93 S C 0.177 174.880 174.600 0.171 0.000 0.961 93 S CA -0.537 57.791 58.200 0.214 0.000 0.953 93 S CB -0.843 62.482 63.200 0.208 0.000 0.800 93 S HN 0.139 nan 8.310 nan 0.000 0.471 94 Y N 3.808 124.153 120.300 0.076 0.000 2.620 94 Y HA 0.249 4.840 4.550 0.069 0.000 0.330 94 Y C 0.081 175.974 175.900 -0.011 0.000 1.186 94 Y CA -0.505 57.594 58.100 -0.002 0.000 1.467 94 Y CB 0.210 38.673 38.460 0.006 0.000 1.262 94 Y HN 0.050 nan 8.280 nan 0.000 0.550 95 N N 3.633 121.962 118.700 -0.619 0.000 2.443 95 N HA 0.079 4.860 4.740 0.068 0.000 0.269 95 N C 0.215 175.184 175.510 -0.902 0.000 0.985 95 N CA 0.213 52.906 53.050 -0.595 0.000 0.921 95 N CB 1.450 39.762 38.487 -0.291 0.000 1.195 95 N HN 0.787 nan 8.380 nan 0.000 0.492 96 S N 2.845 118.041 115.700 -0.840 0.000 2.474 96 S HA -0.067 4.444 4.470 0.068 0.000 0.235 96 S C 1.010 175.431 174.600 -0.298 0.000 0.997 96 S CA 0.803 58.678 58.200 -0.543 0.000 0.949 96 S CB -0.161 62.900 63.200 -0.232 0.000 0.766 96 S HN 0.660 nan 8.310 nan 0.000 0.517 97 N N 1.154 119.682 118.700 -0.286 0.000 2.387 97 N HA 0.016 4.796 4.740 0.068 0.000 0.176 97 N C 1.789 177.127 175.510 -0.286 0.000 1.022 97 N CA 1.262 54.171 53.050 -0.235 0.000 0.883 97 N CB -0.081 38.298 38.487 -0.181 0.000 1.019 97 N HN 0.664 nan 8.380 nan 0.000 0.435 98 T N -1.471 112.913 114.554 -0.283 0.000 3.037 98 T HA 0.229 4.620 4.350 0.068 0.000 0.252 98 T C 0.911 175.419 174.700 -0.320 0.000 1.073 98 T CA -0.061 61.865 62.100 -0.290 0.000 1.091 98 T CB 0.014 68.771 68.868 -0.185 0.000 0.935 98 T HN 0.133 nan 8.240 nan 0.000 0.488 99 L N 0.207 121.273 121.223 -0.261 0.000 4.496 99 L HA -0.170 4.211 4.340 0.068 0.000 0.419 99 L C 0.110 177.013 176.870 0.054 0.000 1.139 99 L CA 0.153 54.948 54.840 -0.076 0.000 0.975 99 L CB -2.311 39.656 42.059 -0.153 0.000 2.099 99 L HN 0.426 nan 8.230 nan 0.000 0.818 100 N N 1.556 120.243 118.700 -0.022 0.000 2.513 100 N HA 0.176 4.957 4.740 0.068 0.000 0.268 100 N C 0.629 176.177 175.510 0.064 0.000 1.180 100 N CA 1.027 54.096 53.050 0.032 0.000 0.948 100 N CB 0.267 38.746 38.487 -0.013 0.000 1.083 100 N HN 0.275 nan 8.380 nan 0.000 0.455 101 N N 0.345 119.076 118.700 0.051 0.000 2.758 101 N HA -0.215 4.566 4.740 0.068 0.000 0.248 101 N C -1.562 173.915 175.510 -0.056 0.000 1.076 101 N CA 0.426 53.403 53.050 -0.123 0.000 0.696 101 N CB -0.941 37.369 38.487 -0.294 0.000 0.979 101 N HN 0.592 nan 8.380 nan 0.000 0.550 102 D N 1.373 121.796 120.400 0.039 0.000 2.551 102 D HA 0.361 5.041 4.640 0.068 0.000 0.223 102 D C -0.465 175.742 176.300 -0.156 0.000 1.144 102 D CA 0.217 54.241 54.000 0.039 0.000 1.025 102 D CB 0.017 40.944 40.800 0.211 0.000 1.085 102 D HN 0.454 nan 8.370 nan 0.000 0.506 103 I N 2.178 122.585 120.570 -0.272 0.000 2.752 103 I HA 0.418 4.629 4.170 0.068 0.000 0.295 103 I C -1.794 174.269 176.117 -0.089 0.000 1.219 103 I CA -0.889 60.271 61.300 -0.234 0.000 1.030 103 I CB 1.750 39.463 38.000 -0.478 0.000 1.259 103 I HN 0.151 nan 8.210 nan 0.000 0.423 104 M N 7.322 126.942 119.600 0.034 0.000 2.433 104 M HA 0.527 5.047 4.480 0.068 0.000 0.290 104 M C -2.299 174.129 176.300 0.212 0.000 1.173 104 M CA -0.662 54.723 55.300 0.143 0.000 0.905 104 M CB 1.971 34.612 32.600 0.069 0.000 1.692 104 M HN 0.463 nan 8.290 nan 0.000 0.462 105 L N 5.166 126.562 121.223 0.288 0.000 2.317 105 L HA 0.643 5.023 4.340 0.068 0.000 0.281 105 L C -0.837 176.235 176.870 0.336 0.000 1.024 105 L CA -0.227 54.803 54.840 0.318 0.000 0.810 105 L CB 1.793 44.018 42.059 0.278 0.000 1.240 105 L HN 0.648 nan 8.230 nan 0.000 0.427 106 I N 2.930 123.678 120.570 0.296 0.000 2.436 106 I HA 0.380 4.591 4.170 0.068 0.000 0.289 106 I C -0.120 175.940 176.117 -0.096 0.000 1.010 106 I CA -0.759 60.608 61.300 0.111 0.000 1.098 106 I CB 1.754 39.786 38.000 0.054 0.000 1.266 106 I HN 0.487 nan 8.210 nan 0.000 0.434 107 K N 7.030 127.163 120.400 -0.445 0.000 2.183 107 K HA 0.557 4.918 4.320 0.068 0.000 0.274 107 K C -0.874 175.431 176.600 -0.492 0.000 1.009 107 K CA -0.594 55.099 56.287 -0.989 0.000 0.888 107 K CB 1.096 32.795 32.500 -1.335 0.000 1.078 107 K HN 0.559 nan 8.250 nan 0.000 0.459 108 L N 4.359 125.327 121.223 -0.425 0.000 2.417 108 L HA 0.150 4.531 4.340 0.068 0.000 0.268 108 L C 1.615 178.362 176.870 -0.204 0.000 1.158 108 L CA -0.123 54.580 54.840 -0.228 0.000 0.819 108 L CB 0.862 42.830 42.059 -0.152 0.000 1.112 108 L HN 0.776 nan 8.230 nan 0.000 0.458 109 K N 0.814 121.136 120.400 -0.130 0.000 2.097 109 K HA -0.054 4.306 4.320 0.068 0.000 0.206 109 K C 0.136 176.686 176.600 -0.083 0.000 1.049 109 K CA 0.907 57.134 56.287 -0.099 0.000 0.933 109 K CB 0.280 32.742 32.500 -0.065 0.000 0.717 109 K HN 0.666 nan 8.250 nan 0.000 0.442 110 S N -0.824 114.833 115.700 -0.071 0.000 2.570 110 S HA 0.572 5.083 4.470 0.068 0.000 0.286 110 S C -1.248 173.322 174.600 -0.050 0.000 1.099 110 S CA -0.954 57.215 58.200 -0.050 0.000 0.913 110 S CB 1.937 65.120 63.200 -0.029 0.000 1.085 110 S HN 0.311 nan 8.310 nan 0.000 0.480 111 A N 1.319 124.119 122.820 -0.033 0.000 2.425 111 A HA 0.677 5.038 4.320 0.068 0.000 0.249 111 A C 0.550 178.132 177.584 -0.003 0.000 1.084 111 A CA -0.225 51.801 52.037 -0.018 0.000 0.781 111 A CB -0.244 18.756 19.000 0.000 0.000 1.019 111 A HN 1.108 nan 8.150 nan 0.000 0.490 112 A N 1.812 124.637 122.820 0.009 0.000 2.386 112 A HA 0.499 4.860 4.320 0.068 0.000 0.248 112 A C 0.786 178.383 177.584 0.022 0.000 1.082 112 A CA 0.337 52.386 52.037 0.020 0.000 0.789 112 A CB 0.132 19.153 19.000 0.035 0.000 1.025 112 A HN 1.386 nan 8.150 nan 0.000 0.490 113 S N 1.709 117.420 115.700 0.019 0.000 2.409 113 S HA 0.438 4.948 4.470 0.068 0.000 0.308 113 S C -0.200 174.415 174.600 0.025 0.000 1.080 113 S CA -0.546 57.664 58.200 0.017 0.000 1.081 113 S CB -0.983 62.222 63.200 0.008 0.000 1.009 113 S HN 0.475 nan 8.310 nan 0.000 0.502 114 L N 5.629 126.871 121.223 0.031 0.000 2.380 114 L HA 0.435 4.815 4.340 0.068 0.000 0.273 114 L C 0.517 177.406 176.870 0.031 0.000 1.138 114 L CA -0.472 54.391 54.840 0.038 0.000 0.832 114 L CB 0.346 42.431 42.059 0.045 0.000 1.124 114 L HN 0.803 nan 8.230 nan 0.000 0.454 115 N N -0.395 118.325 118.700 0.034 0.000 3.635 115 N HA 0.068 4.849 4.740 0.068 0.000 0.347 115 N C 0.217 175.746 175.510 0.032 0.000 1.596 115 N CA -0.228 52.839 53.050 0.028 0.000 0.778 115 N CB 0.455 38.954 38.487 0.020 0.000 2.436 115 N HN 0.202 nan 8.380 nan 0.000 0.569 116 S N -1.028 114.687 115.700 0.026 0.000 2.383 116 S HA 0.060 4.571 4.470 0.068 0.000 0.227 116 S C 1.221 175.838 174.600 0.028 0.000 1.026 116 S CA 1.085 59.301 58.200 0.027 0.000 0.981 116 S CB -0.273 62.940 63.200 0.021 0.000 0.818 116 S HN 0.484 nan 8.310 nan 0.000 0.472 117 R N -0.279 120.236 120.500 0.025 0.000 2.280 117 R HA 0.266 4.647 4.340 0.068 0.000 0.195 117 R C -0.566 175.752 176.300 0.029 0.000 0.935 117 R CA 0.165 56.278 56.100 0.023 0.000 1.033 117 R CB 0.662 30.974 30.300 0.020 0.000 0.964 117 R HN 0.197 nan 8.270 nan 0.000 0.489 118 V N 0.996 120.934 119.914 0.039 0.000 2.419 118 V HA 0.649 4.809 4.120 0.068 0.000 0.287 118 V C -0.733 175.400 176.094 0.066 0.000 1.017 118 V CA -0.802 61.530 62.300 0.052 0.000 0.844 118 V CB 1.388 33.240 31.823 0.050 0.000 1.011 118 V HN 0.187 nan 8.190 nan 0.000 0.429 119 A N 3.443 126.319 122.820 0.093 0.000 2.556 119 A HA 0.942 5.303 4.320 0.068 0.000 0.294 119 A C -0.117 177.562 177.584 0.158 0.000 1.091 119 A CA -0.401 51.703 52.037 0.111 0.000 0.704 119 A CB 2.040 21.105 19.000 0.109 0.000 1.300 119 A HN 0.954 nan 8.150 nan 0.000 0.406 120 S N 0.210 115.987 115.700 0.128 0.000 2.632 120 S HA 0.681 5.192 4.470 0.068 0.000 0.271 120 S C -0.196 174.460 174.600 0.094 0.000 1.260 120 S CA -0.329 57.945 58.200 0.125 0.000 1.010 120 S CB 0.983 64.237 63.200 0.090 0.000 0.965 120 S HN 1.170 nan 8.310 nan 0.000 0.534 121 I N 1.155 121.740 120.570 0.025 0.000 2.525 121 I HA 0.475 4.686 4.170 0.068 0.000 0.301 121 I C -0.122 175.945 176.117 -0.083 0.000 0.992 121 I CA -0.241 60.974 61.300 -0.141 0.000 1.162 121 I CB 1.918 39.622 38.000 -0.493 0.000 1.332 121 I HN 0.797 nan 8.210 nan 0.000 0.458 122 S N 6.377 122.024 115.700 -0.087 0.000 2.584 122 S HA 0.511 5.022 4.470 0.068 0.000 0.273 122 S C -0.162 174.409 174.600 -0.048 0.000 1.311 122 S CA -0.583 57.588 58.200 -0.049 0.000 1.034 122 S CB 0.497 63.674 63.200 -0.039 0.000 0.939 122 S HN 0.460 nan 8.310 nan 0.000 0.513 123 L N 4.157 125.367 121.223 -0.021 0.000 2.418 123 L HA 0.384 4.765 4.340 0.068 0.000 0.265 123 L C -1.796 175.070 176.870 -0.006 0.000 1.143 123 L CA -1.922 52.916 54.840 -0.003 0.000 0.809 123 L CB 0.305 42.372 42.059 0.013 0.000 1.124 123 L HN 0.390 nan 8.230 nan 0.000 0.456 124 P HA 0.162 nan 4.420 nan 0.000 0.276 124 P C -0.725 176.574 177.300 -0.002 0.000 1.244 124 P CA -0.349 62.746 63.100 -0.008 0.000 0.801 124 P CB 1.122 32.817 31.700 -0.009 0.000 1.006 128 c N 2.054 120.625 118.600 -0.047 0.000 2.604 128 c HA 0.821 5.432 4.570 0.068 0.000 0.396 128 c C 1.462 175.490 174.090 -0.103 0.000 1.282 128 c CA 0.204 56.489 56.329 -0.074 0.000 2.292 128 c CB -0.096 42.374 42.510 -0.068 0.000 2.633 128 c HN 1.122 nan 8.230 nan 0.000 0.620 129 A N 2.539 125.261 122.820 -0.164 0.000 2.302 129 A HA 0.637 4.998 4.320 0.068 0.000 0.285 129 A C 0.424 177.900 177.584 -0.180 0.000 1.105 129 A CA -0.203 51.728 52.037 -0.177 0.000 0.816 129 A CB 0.315 19.174 19.000 -0.235 0.000 1.067 129 A HN 1.052 nan 8.150 nan 0.000 0.489 133 G N 0.460 109.222 108.800 -0.064 0.000 2.258 133 G HA2 -0.105 3.895 3.960 0.068 0.000 0.233 133 G HA3 -0.105 3.895 3.960 0.068 0.000 0.233 133 G C 0.567 175.430 174.900 -0.062 0.000 1.006 133 G CA 0.630 45.697 45.100 -0.056 0.000 0.620 133 G HN 1.794 nan 8.290 nan 0.000 0.511 134 T N 1.819 116.325 114.554 -0.079 0.000 2.867 134 T HA 0.408 4.799 4.350 0.068 0.000 0.297 134 T C 0.343 174.998 174.700 -0.074 0.000 0.989 134 T CA 0.625 62.678 62.100 -0.080 0.000 1.159 134 T CB 1.396 70.199 68.868 -0.109 0.000 0.928 134 T HN 0.444 nan 8.240 nan 0.000 0.538 135 Q N 1.805 121.576 119.800 -0.049 0.000 2.267 135 Q HA 0.430 4.811 4.340 0.068 0.000 0.255 135 Q C -0.950 175.032 176.000 -0.029 0.000 0.923 135 Q CA -0.120 55.664 55.803 -0.031 0.000 0.925 135 Q CB 0.433 29.169 28.738 -0.004 0.000 1.195 135 Q HN 0.823 nan 8.270 nan 0.000 0.417 136 c N 2.595 121.180 118.600 -0.025 0.000 2.971 136 c HA 0.671 5.281 4.570 0.068 0.000 0.310 136 c C -1.128 172.968 174.090 0.010 0.000 1.285 136 c CA -1.089 55.228 56.329 -0.021 0.000 1.593 136 c CB 1.197 43.674 42.510 -0.056 0.000 2.076 136 c HN 0.837 nan 8.230 nan 0.000 0.472 137 L N 2.273 123.512 121.223 0.025 0.000 2.296 137 L HA 0.741 5.122 4.340 0.068 0.000 0.286 137 L C -0.816 176.069 176.870 0.025 0.000 1.023 137 L CA 0.023 54.892 54.840 0.047 0.000 0.812 137 L CB 0.386 42.494 42.059 0.082 0.000 1.223 137 L HN 0.590 nan 8.230 nan 0.000 0.421 138 I N 4.127 124.696 120.570 -0.001 0.000 2.530 138 I HA 0.655 4.866 4.170 0.068 0.000 0.297 138 I C -0.300 175.785 176.117 -0.054 0.000 1.011 138 I CA -0.343 60.952 61.300 -0.009 0.000 1.107 138 I CB 2.043 40.040 38.000 -0.005 0.000 1.285 138 I HN 0.750 nan 8.210 nan 0.000 0.436 139 S N 2.985 118.648 115.700 -0.062 0.000 2.588 139 S HA 1.007 5.517 4.470 0.068 0.000 0.275 139 S C -0.554 173.934 174.600 -0.188 0.000 1.130 139 S CA -0.726 57.364 58.200 -0.182 0.000 0.855 139 S CB 2.425 65.476 63.200 -0.249 0.000 1.116 139 S HN 1.148 nan 8.310 nan 0.000 0.472 140 G N -0.351 108.244 108.800 -0.341 0.000 2.316 140 G HA2 0.393 4.394 3.960 0.068 0.000 0.296 140 G HA3 0.393 4.394 3.960 0.068 0.000 0.296 140 G C -1.500 173.175 174.900 -0.376 0.000 1.399 140 G CA -0.808 44.119 45.100 -0.288 0.000 0.833 140 G HN 0.647 nan 8.290 nan 0.000 0.565 141 W N 1.271 122.523 121.300 -0.080 0.000 3.015 141 W HA 0.410 5.077 4.660 0.013 0.000 0.429 141 W C 1.000 177.562 176.519 0.072 0.000 0.976 141 W CA -0.151 57.105 57.345 -0.147 0.000 2.086 141 W CB 0.910 30.047 29.460 -0.539 0.000 1.125 141 W HN 0.803 nan 8.180 nan 0.000 0.721 142 G N 1.125 110.099 108.800 0.292 0.000 2.621 142 G HA2 -0.050 3.951 3.960 0.068 0.000 0.271 142 G HA3 -0.050 3.951 3.960 0.068 0.000 0.271 142 G C 0.010 174.909 174.900 -0.001 0.000 1.236 142 G CA -0.451 44.834 45.100 0.308 0.000 0.958 142 G HN -0.034 nan 8.290 nan 0.000 0.512 143 N N -0.687 117.835 118.700 -0.297 0.000 2.357 143 N HA -0.025 4.756 4.740 0.068 0.000 0.257 143 N C 1.519 176.895 175.510 -0.223 0.000 1.250 143 N CA 0.818 53.538 53.050 -0.550 0.000 0.862 143 N CB 0.853 39.078 38.487 -0.437 0.000 1.066 143 N HN 0.467 nan 8.380 nan 0.000 0.468 144 T N -0.381 114.055 114.554 -0.197 0.000 3.069 144 T HA 0.230 4.620 4.350 0.068 0.000 0.252 144 T C 0.301 174.958 174.700 -0.071 0.000 1.053 144 T CA 0.173 62.216 62.100 -0.096 0.000 0.964 144 T CB 0.071 68.901 68.868 -0.064 0.000 1.005 144 T HN 0.341 nan 8.240 nan 0.000 0.532 145 K N 0.592 120.940 120.400 -0.087 0.000 2.259 145 K HA 0.589 4.950 4.320 0.068 0.000 0.252 145 K C 0.379 176.958 176.600 -0.034 0.000 0.936 145 K CA -0.621 55.635 56.287 -0.051 0.000 0.810 145 K CB 2.058 34.530 32.500 -0.047 0.000 1.143 145 K HN -0.130 nan 8.250 nan 0.000 0.427 146 S N 0.348 116.040 115.700 -0.015 0.000 2.362 146 S HA -0.024 4.486 4.470 0.068 0.000 0.221 146 S C 0.328 174.930 174.600 0.003 0.000 1.032 146 S CA 0.651 58.851 58.200 -0.000 0.000 0.973 146 S CB 0.235 63.438 63.200 0.006 0.000 0.849 146 S HN 0.534 nan 8.310 nan 0.000 0.465 147 S N 1.151 116.851 115.700 0.000 0.000 2.532 147 S HA 0.685 5.196 4.470 0.068 0.000 0.318 147 S C 0.262 174.862 174.600 0.001 0.000 1.083 147 S CA -0.264 57.939 58.200 0.005 0.000 1.131 147 S CB 1.040 64.244 63.200 0.006 0.000 0.973 147 S HN 0.730 nan 8.310 nan 0.000 0.468 148 G N 2.192 110.994 108.800 0.003 0.000 2.422 148 G HA2 0.067 4.067 3.960 0.068 0.000 0.607 148 G HA3 0.067 4.067 3.960 0.068 0.000 0.607 148 G C -0.961 173.933 174.900 -0.011 0.000 1.270 148 G CA -0.934 44.168 45.100 0.003 0.000 0.992 148 G HN 0.655 nan 8.290 nan 0.000 0.499 149 T N 0.067 114.618 114.554 -0.005 0.000 2.881 149 T HA 0.721 5.112 4.350 0.068 0.000 0.290 149 T C -0.580 174.102 174.700 -0.031 0.000 1.000 149 T CA 0.258 62.339 62.100 -0.031 0.000 0.978 149 T CB 1.643 70.550 68.868 0.066 0.000 0.997 149 T HN 1.509 nan 8.240 nan 0.000 0.443 150 S N 2.621 118.238 115.700 -0.138 0.000 2.614 150 S HA 0.482 4.993 4.470 0.068 0.000 0.259 150 S C -1.727 172.782 174.600 -0.152 0.000 1.118 150 S CA -0.597 57.568 58.200 -0.059 0.000 1.065 150 S CB 0.248 63.427 63.200 -0.034 0.000 1.121 150 S HN 0.559 nan 8.310 nan 0.000 0.458 151 Y N 4.945 125.282 120.300 0.061 0.000 2.320 151 Y HA 0.495 5.075 4.550 0.051 0.000 0.334 151 Y C -1.424 174.521 175.900 0.074 0.000 1.055 151 Y CA -1.368 56.780 58.100 0.079 0.000 1.143 151 Y CB 0.975 39.491 38.460 0.094 0.000 1.193 151 Y HN 0.495 nan 8.280 nan 0.000 0.477 152 P HA 0.157 nan 4.420 nan 0.000 0.278 152 P C -0.472 176.955 177.300 0.212 0.000 1.258 152 P CA -0.280 62.919 63.100 0.166 0.000 0.811 152 P CB 1.814 33.584 31.700 0.116 0.000 1.063 153 D N -0.550 119.948 120.400 0.164 0.000 2.201 153 D HA 0.003 4.683 4.640 0.068 0.000 0.209 153 D C 0.827 177.275 176.300 0.248 0.000 0.961 153 D CA 1.001 55.091 54.000 0.149 0.000 0.861 153 D CB 0.056 40.913 40.800 0.097 0.000 0.997 153 D HN 0.283 nan 8.370 nan 0.000 0.486 154 V N -0.356 119.694 119.914 0.226 0.000 2.973 154 V HA 0.416 4.576 4.120 0.068 0.000 0.314 154 V C 0.105 176.253 176.094 0.090 0.000 1.066 154 V CA -1.229 61.213 62.300 0.235 0.000 1.021 154 V CB 1.631 33.518 31.823 0.106 0.000 1.076 154 V HN -0.094 nan 8.190 nan 0.000 0.462 155 L N 3.131 124.278 121.223 -0.127 0.000 2.455 155 L HA 0.385 4.765 4.340 0.068 0.000 0.272 155 L C 0.216 176.821 176.870 -0.442 0.000 1.174 155 L CA 0.640 55.056 54.840 -0.707 0.000 0.869 155 L CB -0.114 41.490 42.059 -0.758 0.000 1.130 155 L HN 0.734 nan 8.230 nan 0.000 0.474 156 K N 4.168 124.285 120.400 -0.473 0.000 2.156 156 K HA 0.507 4.868 4.320 0.068 0.000 0.254 156 K C -0.979 175.361 176.600 -0.434 0.000 0.950 156 K CA -0.414 55.657 56.287 -0.361 0.000 0.849 156 K CB 1.640 33.997 32.500 -0.239 0.000 1.100 156 K HN 0.607 nan 8.250 nan 0.000 0.434 157 c N 1.776 120.017 118.600 -0.598 0.000 2.667 157 c HA 0.714 5.325 4.570 0.068 0.000 0.323 157 c C -0.928 172.786 174.090 -0.626 0.000 1.214 157 c CA -0.801 55.125 56.329 -0.672 0.000 1.721 157 c CB 1.332 43.281 42.510 -0.935 0.000 2.275 157 c HN 0.768 nan 8.230 nan 0.000 0.491 158 L N 2.325 123.394 121.223 -0.256 0.000 2.526 158 L HA 0.510 4.890 4.340 0.068 0.000 0.263 158 L C -1.142 175.795 176.870 0.111 0.000 0.943 158 L CA -0.189 54.651 54.840 -0.000 0.000 0.859 158 L CB 1.209 43.288 42.059 0.033 0.000 1.313 158 L HN 0.648 nan 8.230 nan 0.000 0.406 159 K N 3.977 124.512 120.400 0.225 0.000 2.211 159 K HA 0.890 5.250 4.320 0.068 0.000 0.275 159 K C -0.902 175.832 176.600 0.222 0.000 1.024 159 K CA -0.288 56.112 56.287 0.189 0.000 0.887 159 K CB 1.678 34.293 32.500 0.192 0.000 1.084 159 K HN 0.719 nan 8.250 nan 0.000 0.463 160 A N 4.154 127.039 122.820 0.108 0.000 2.549 160 A HA 0.634 4.994 4.320 0.068 0.000 0.297 160 A C -2.819 174.704 177.584 -0.102 0.000 1.061 160 A CA -1.556 50.477 52.037 -0.006 0.000 0.690 160 A CB 1.528 20.528 19.000 -0.000 0.000 1.287 160 A HN 0.459 nan 8.150 nan 0.000 0.402 161 P HA 0.524 nan 4.420 nan 0.000 0.287 161 P C -0.673 176.557 177.300 -0.117 0.000 1.270 161 P CA -0.393 62.621 63.100 -0.143 0.000 0.844 161 P CB 1.065 32.675 31.700 -0.151 0.000 1.068 162 I N 2.270 122.789 120.570 -0.085 0.000 2.496 162 I HA 0.121 4.331 4.170 0.068 0.000 0.285 162 I C 0.929 177.029 176.117 -0.028 0.000 1.080 162 I CA -0.350 60.925 61.300 -0.042 0.000 1.404 162 I CB 0.170 38.069 38.000 -0.168 0.000 1.403 162 I HN 0.114 nan 8.210 nan 0.000 0.539 163 L N 5.054 126.296 121.223 0.032 0.000 2.439 163 L HA 0.336 4.716 4.340 0.068 0.000 0.259 163 L C 0.757 177.644 176.870 0.028 0.000 1.129 163 L CA -0.653 54.197 54.840 0.017 0.000 0.803 163 L CB 1.059 43.137 42.059 0.032 0.000 1.161 163 L HN 0.661 nan 8.230 nan 0.000 0.462 164 S N -1.215 114.495 115.700 0.016 0.000 2.585 164 S HA 0.047 4.558 4.470 0.068 0.000 0.273 164 S C 0.325 174.949 174.600 0.041 0.000 1.339 164 S CA -0.577 57.633 58.200 0.017 0.000 1.028 164 S CB 1.023 64.228 63.200 0.008 0.000 0.906 164 S HN 0.615 nan 8.310 nan 0.000 0.528 165 D N 1.446 121.871 120.400 0.041 0.000 2.144 165 D HA -0.112 4.568 4.640 0.068 0.000 0.199 165 D C 2.253 178.585 176.300 0.053 0.000 0.984 165 D CA 1.803 55.839 54.000 0.058 0.000 0.834 165 D CB -0.266 40.564 40.800 0.050 0.000 0.955 165 D HN 0.708 nan 8.370 nan 0.000 0.465 166 S N -0.329 115.393 115.700 0.036 0.000 2.359 166 S HA -0.179 4.331 4.470 0.068 0.000 0.224 166 S C 2.089 176.707 174.600 0.030 0.000 1.035 166 S CA 1.316 59.534 58.200 0.030 0.000 1.018 166 S CB -0.567 62.644 63.200 0.019 0.000 0.876 166 S HN 0.070 nan 8.310 nan 0.000 0.448 167 S N 0.612 116.328 115.700 0.026 0.000 2.383 167 S HA -0.084 4.426 4.470 0.068 0.000 0.227 167 S C 2.153 176.772 174.600 0.030 0.000 1.026 167 S CA 0.896 59.107 58.200 0.019 0.000 0.981 167 S CB -0.917 62.291 63.200 0.012 0.000 0.818 167 S HN 0.746 nan 8.310 nan 0.000 0.472 168 c N 2.224 120.861 118.600 0.062 0.000 2.432 168 c HA -0.027 4.583 4.570 0.068 0.000 0.277 168 c C 2.454 176.622 174.090 0.130 0.000 1.249 168 c CA 0.964 57.357 56.329 0.106 0.000 1.725 168 c CB -1.034 41.548 42.510 0.121 0.000 2.028 168 c HN 0.528 nan 8.230 nan 0.000 0.477 169 K N 0.451 120.913 120.400 0.103 0.000 2.211 169 K HA -0.057 4.304 4.320 0.068 0.000 0.203 169 K C 2.171 178.815 176.600 0.074 0.000 1.050 169 K CA 1.520 57.872 56.287 0.107 0.000 0.945 169 K CB -0.124 32.425 32.500 0.083 0.000 0.732 169 K HN 0.447 nan 8.250 nan 0.000 0.451 170 S N 0.769 116.491 115.700 0.036 0.000 2.406 170 S HA -0.062 4.449 4.470 0.068 0.000 0.228 170 S C 2.041 176.617 174.600 -0.040 0.000 1.020 170 S CA 1.004 59.206 58.200 0.004 0.000 0.965 170 S CB 0.005 63.202 63.200 -0.004 0.000 0.798 170 S HN 0.411 nan 8.310 nan 0.000 0.488 171 A N 0.131 122.899 122.820 -0.087 0.000 1.929 171 A HA 0.100 4.461 4.320 0.068 0.000 0.216 171 A C 0.358 177.674 177.584 -0.447 0.000 1.176 171 A CA 0.859 52.717 52.037 -0.298 0.000 0.628 171 A CB -0.258 18.505 19.000 -0.395 0.000 0.816 171 A HN 0.515 nan 8.150 nan 0.000 0.444 172 Y N -0.476 119.858 120.300 0.057 0.000 2.658 172 Y HA 0.349 4.939 4.550 0.067 0.000 0.362 172 Y C -2.743 173.219 175.900 0.103 0.000 1.017 172 Y CA -3.312 54.855 58.100 0.112 0.000 1.134 172 Y CB 0.196 38.764 38.460 0.181 0.000 1.144 172 Y HN 0.103 nan 8.280 nan 0.000 0.655 173 P HA 0.052 nan 4.420 nan 0.000 0.261 173 P C 1.006 178.378 177.300 0.121 0.000 1.183 173 P CA 1.486 64.655 63.100 0.115 0.000 0.761 173 P CB 0.628 32.369 31.700 0.068 0.000 0.785 174 G N 3.232 112.093 108.800 0.102 0.000 2.166 174 G HA2 -0.325 3.675 3.960 0.068 0.000 0.260 174 G HA3 -0.325 3.675 3.960 0.068 0.000 0.260 174 G C 0.642 175.593 174.900 0.085 0.000 0.986 174 G CA 0.311 45.458 45.100 0.078 0.000 0.683 174 G HN 0.599 nan 8.290 nan 0.000 0.527 175 Q N -1.043 118.846 119.800 0.148 0.000 2.214 175 Q HA 0.346 4.726 4.340 0.068 0.000 0.229 175 Q C 0.568 176.700 176.000 0.221 0.000 0.835 175 Q CA -0.215 55.678 55.803 0.150 0.000 0.953 175 Q CB 1.111 29.977 28.738 0.212 0.000 1.131 175 Q HN 0.495 nan 8.270 nan 0.000 0.501 176 I N 2.699 123.393 120.570 0.207 0.000 2.304 176 I HA 0.159 4.369 4.170 0.068 0.000 0.291 176 I C 0.827 177.019 176.117 0.126 0.000 1.018 176 I CA 0.041 61.452 61.300 0.185 0.000 1.260 176 I CB 0.613 38.710 38.000 0.163 0.000 1.390 176 I HN 0.058 nan 8.210 nan 0.000 0.475 177 T N 1.559 116.184 114.554 0.119 0.000 2.897 177 T HA 0.242 4.633 4.350 0.068 0.000 0.278 177 T C 1.246 175.996 174.700 0.082 0.000 0.981 177 T CA -0.245 61.904 62.100 0.082 0.000 0.973 177 T CB 1.198 70.106 68.868 0.066 0.000 1.092 177 T HN 0.567 nan 8.240 nan 0.000 0.543 178 S N 0.097 115.831 115.700 0.056 0.000 2.547 178 S HA -0.043 4.468 4.470 0.068 0.000 0.235 178 S C 0.976 175.612 174.600 0.061 0.000 0.980 178 S CA 0.107 58.337 58.200 0.049 0.000 0.941 178 S CB -0.616 62.594 63.200 0.017 0.000 0.763 178 S HN 0.703 nan 8.310 nan 0.000 0.532 179 N N 0.885 119.633 118.700 0.080 0.000 2.251 179 N HA 0.386 5.167 4.740 0.068 0.000 0.217 179 N C -0.473 175.151 175.510 0.190 0.000 1.124 179 N CA 0.231 53.358 53.050 0.128 0.000 0.843 179 N CB 0.277 38.854 38.487 0.151 0.000 1.024 179 N HN 0.522 nan 8.380 nan 0.000 0.501 180 M N 0.248 119.948 119.600 0.167 0.000 2.550 180 M HA 0.480 5.001 4.480 0.068 0.000 0.292 180 M C -1.359 175.058 176.300 0.196 0.000 1.221 180 M CA -1.021 54.351 55.300 0.120 0.000 0.873 180 M CB 2.638 35.288 32.600 0.083 0.000 1.727 180 M HN -0.034 nan 8.290 nan 0.000 0.459 181 F N -1.001 118.990 119.950 0.069 0.000 2.631 181 F HA 0.819 5.386 4.527 0.067 0.000 0.308 181 F C -1.584 174.266 175.800 0.084 0.000 1.097 181 F CA -1.249 56.789 58.000 0.064 0.000 0.952 181 F CB 0.788 39.823 39.000 0.059 0.000 1.307 181 F HN 0.499 nan 8.300 nan 0.000 0.450 182 c N 2.273 121.044 118.600 0.285 0.000 2.366 182 c HA 0.932 5.542 4.570 0.068 0.000 0.345 182 c C 0.068 174.358 174.090 0.333 0.000 1.209 182 c CA -0.060 56.385 56.329 0.193 0.000 2.050 182 c CB 0.568 43.155 42.510 0.128 0.000 2.359 182 c HN 1.061 nan 8.230 nan 0.000 0.527 183 A N 2.466 125.470 122.820 0.307 0.000 2.530 183 A HA 0.627 4.987 4.320 0.068 0.000 0.279 183 A C -1.452 176.200 177.584 0.113 0.000 1.109 183 A CA -0.370 51.772 52.037 0.175 0.000 0.763 183 A CB 0.254 19.285 19.000 0.051 0.000 1.257 183 A HN 0.783 nan 8.150 nan 0.000 0.424 184 Y N 2.788 123.122 120.300 0.057 0.000 2.350 184 Y HA 0.302 4.892 4.550 0.067 0.000 0.340 184 Y C 1.316 177.233 175.900 0.028 0.000 1.006 184 Y CA -0.429 57.694 58.100 0.038 0.000 1.166 184 Y CB 1.086 39.566 38.460 0.033 0.000 1.168 184 Y HN 0.644 nan 8.280 nan 0.000 0.502 185 L N 2.297 123.593 121.223 0.121 0.000 2.275 185 L HA -0.146 4.234 4.340 0.068 0.000 0.215 185 L C 2.198 179.112 176.870 0.074 0.000 1.119 185 L CA 0.964 55.845 54.840 0.069 0.000 0.790 185 L CB -0.146 41.932 42.059 0.032 0.000 0.919 185 L HN 0.726 nan 8.230 nan 0.000 0.443 186 E N 1.201 121.466 120.200 0.108 0.000 2.482 186 E HA 0.003 4.394 4.350 0.068 0.000 0.196 186 E C 0.778 177.413 176.600 0.059 0.000 1.047 186 E CA 0.751 57.194 56.400 0.071 0.000 0.869 186 E CB -0.033 29.706 29.700 0.065 0.000 0.836 186 E HN 0.279 nan 8.360 nan 0.000 0.520 187 G N 1.968 110.821 108.800 0.087 0.000 3.421 187 G HA2 -0.239 3.762 3.960 0.068 0.000 0.656 187 G HA3 -0.239 3.762 3.960 0.068 0.000 0.656 187 G C -0.731 174.190 174.900 0.034 0.000 1.007 187 G CA -0.075 45.064 45.100 0.065 0.000 0.811 187 G HN 0.257 nan 8.290 nan 0.000 0.433 188 K N 0.472 120.871 120.400 -0.002 0.000 7.156 188 K HA -0.004 4.357 4.320 0.068 0.000 0.723 188 K C -0.385 176.315 176.600 0.167 0.000 2.501 188 K CA 1.468 57.769 56.287 0.024 0.000 1.807 188 K CB -0.150 32.254 32.500 -0.161 0.000 1.947 188 K HN 1.114 nan 8.250 nan 0.000 0.300 189 D N -0.023 120.456 120.400 0.131 0.000 2.755 189 D HA 0.274 4.954 4.640 0.068 0.000 0.277 189 D C -0.985 175.382 176.300 0.113 0.000 1.261 189 D CA 0.171 54.261 54.000 0.149 0.000 0.759 189 D CB 1.246 42.115 40.800 0.116 0.000 1.279 189 D HN 0.342 nan 8.370 nan 0.000 0.420 190 S N -0.336 115.446 115.700 0.137 0.000 2.681 190 S HA 0.778 5.289 4.470 0.068 0.000 0.270 190 S C 0.114 174.758 174.600 0.072 0.000 1.209 190 S CA -0.446 57.822 58.200 0.114 0.000 0.988 190 S CB 1.469 64.779 63.200 0.183 0.000 1.006 190 S HN 0.742 nan 8.310 nan 0.000 0.558 191 c N -0.568 118.076 118.600 0.074 0.000 3.293 191 c HA 0.441 5.051 4.570 0.068 0.000 0.362 191 c C -1.155 173.004 174.090 0.114 0.000 1.539 191 c CA -0.589 55.780 56.329 0.066 0.000 1.201 191 c CB 0.750 43.277 42.510 0.028 0.000 1.770 191 c HN 1.021 nan 8.230 nan 0.000 0.440 192 Q N 0.683 120.559 119.800 0.126 0.000 2.315 192 Q HA 0.369 4.749 4.340 0.068 0.000 0.289 192 Q C 1.093 177.276 176.000 0.306 0.000 1.044 192 Q CA 1.505 57.432 55.803 0.206 0.000 0.920 192 Q CB 0.312 29.175 28.738 0.208 0.000 1.214 192 Q HN 1.396 nan 8.270 nan 0.000 0.392 193 G N 2.571 111.585 108.800 0.357 0.000 2.254 193 G HA2 -0.236 3.765 3.960 0.068 0.000 0.225 193 G HA3 -0.236 3.765 3.960 0.068 0.000 0.225 193 G C 0.461 175.619 174.900 0.430 0.000 1.003 193 G CA 0.196 45.578 45.100 0.470 0.000 0.622 193 G HN 0.681 nan 8.290 nan 0.000 0.507 194 D N 1.182 121.762 120.400 0.300 0.000 2.333 194 D HA 0.182 4.863 4.640 0.068 0.000 0.208 194 D C 1.389 177.809 176.300 0.199 0.000 0.984 194 D CA 0.796 54.938 54.000 0.236 0.000 0.873 194 D CB 0.002 40.900 40.800 0.162 0.000 0.935 194 D HN 0.373 nan 8.370 nan 0.000 0.521 195 S N -0.305 115.517 115.700 0.203 0.000 2.715 195 S HA 0.197 4.707 4.470 0.068 0.000 0.318 195 S C 1.589 176.215 174.600 0.043 0.000 1.242 195 S CA 0.939 59.239 58.200 0.166 0.000 1.044 195 S CB 0.599 63.968 63.200 0.280 0.000 0.760 195 S HN 0.503 nan 8.310 nan 0.000 0.501 196 G N 2.316 111.120 108.800 0.008 0.000 2.225 196 G HA2 -0.210 3.790 3.960 0.068 0.000 0.254 196 G HA3 -0.210 3.790 3.960 0.068 0.000 0.254 196 G C 0.471 175.406 174.900 0.058 0.000 0.988 196 G CA 0.091 45.180 45.100 -0.019 0.000 0.625 196 G HN 1.167 nan 8.290 nan 0.000 0.527 197 G N 0.930 109.793 108.800 0.104 0.000 2.667 197 G HA2 0.549 4.550 3.960 0.068 0.000 0.250 197 G HA3 0.549 4.550 3.960 0.068 0.000 0.250 197 G C -1.719 173.264 174.900 0.139 0.000 1.212 197 G CA -0.079 45.098 45.100 0.128 0.000 0.874 197 G HN 0.392 nan 8.290 nan 0.000 0.561 198 P HA 0.312 nan 4.420 nan 0.000 0.282 198 P C -0.833 176.531 177.300 0.106 0.000 1.249 198 P CA -0.373 62.819 63.100 0.153 0.000 0.806 198 P CB 1.841 33.704 31.700 0.271 0.000 0.984 199 V N 3.613 123.566 119.914 0.065 0.000 2.357 199 V HA 0.175 4.335 4.120 0.068 0.000 0.281 199 V C 0.120 176.219 176.094 0.009 0.000 1.015 199 V CA -0.624 61.674 62.300 -0.003 0.000 0.827 199 V CB 1.757 33.539 31.823 -0.068 0.000 1.018 199 V HN 0.271 nan 8.190 nan 0.000 0.432 200 V N 3.976 123.890 119.914 0.001 0.000 2.398 200 V HA 0.484 4.645 4.120 0.068 0.000 0.286 200 V C -0.154 175.920 176.094 -0.033 0.000 1.026 200 V CA -0.324 61.950 62.300 -0.043 0.000 0.868 200 V CB 1.642 33.413 31.823 -0.086 0.000 0.982 200 V HN 0.951 nan 8.190 nan 0.000 0.443 201 c N 2.672 121.239 118.600 -0.054 0.000 2.364 201 c HA 0.551 5.161 4.570 0.068 0.000 0.324 201 c C 0.854 174.914 174.090 -0.051 0.000 1.234 201 c CA -0.860 55.437 56.329 -0.053 0.000 1.417 201 c CB 0.436 42.896 42.510 -0.084 0.000 2.101 201 c HN 1.003 nan 8.230 nan 0.000 0.466 202 S N 1.373 117.053 115.700 -0.034 0.000 3.614 202 S HA -0.108 4.403 4.470 0.068 0.000 0.360 202 S C 1.250 175.830 174.600 -0.033 0.000 1.023 202 S CA 1.599 59.782 58.200 -0.029 0.000 1.114 202 S CB -1.483 61.697 63.200 -0.034 0.000 0.907 202 S HN 2.479 nan 8.310 nan 0.000 0.470 203 G N -0.715 108.063 108.800 -0.036 0.000 2.155 203 G HA2 -0.340 3.661 3.960 0.068 0.000 0.257 203 G HA3 -0.340 3.661 3.960 0.068 0.000 0.257 203 G C 0.045 174.892 174.900 -0.088 0.000 0.983 203 G CA 1.008 46.076 45.100 -0.053 0.000 0.676 203 G HN 0.588 nan 8.290 nan 0.000 0.528 210 Q N 2.360 122.176 119.800 0.027 0.000 2.391 210 Q HA 0.500 4.881 4.340 0.068 0.000 0.211 210 Q C 0.614 176.773 176.000 0.266 0.000 0.908 210 Q CA 0.855 56.696 55.803 0.063 0.000 0.920 210 Q CB 1.699 30.391 28.738 -0.075 0.000 1.056 210 Q HN 0.769 nan 8.270 nan 0.000 0.523 211 G N 0.071 109.042 108.800 0.285 0.000 2.694 211 G HA2 0.690 4.690 3.960 0.068 0.000 0.290 211 G HA3 0.690 4.690 3.960 0.068 0.000 0.290 211 G C -1.354 173.662 174.900 0.194 0.000 1.386 211 G CA -0.565 44.746 45.100 0.351 0.000 0.872 211 G HN 0.016 nan 8.290 nan 0.000 0.475 212 I N 0.596 121.278 120.570 0.186 0.000 2.499 212 I HA 0.245 4.455 4.170 0.068 0.000 0.288 212 I C -0.073 176.182 176.117 0.229 0.000 1.048 212 I CA -1.054 60.344 61.300 0.164 0.000 1.062 212 I CB 2.415 40.470 38.000 0.092 0.000 1.238 212 I HN 0.143 nan 8.210 nan 0.000 0.426 213 V N 5.188 125.257 119.914 0.258 0.000 2.475 213 V HA -0.039 4.122 4.120 0.068 0.000 0.292 213 V C 0.824 176.967 176.094 0.082 0.000 1.003 213 V CA 0.814 63.233 62.300 0.198 0.000 1.120 213 V CB 0.718 32.663 31.823 0.205 0.000 0.937 213 V HN 0.966 nan 8.190 nan 0.000 0.476 214 S N 5.058 120.705 115.700 -0.088 0.000 3.200 214 S HA 0.377 4.888 4.470 0.068 0.000 0.209 214 S C 0.061 174.758 174.600 0.161 0.000 0.869 214 S CA 0.068 58.343 58.200 0.126 0.000 0.820 214 S CB 0.485 63.744 63.200 0.098 0.000 0.834 214 S HN 0.880 nan 8.310 nan 0.000 0.622 215 W N -0.106 121.034 121.300 -0.266 0.000 2.962 215 W HA 0.652 5.352 4.660 0.066 0.000 0.405 215 W C -0.386 175.952 176.519 -0.301 0.000 1.121 215 W CA -0.388 56.803 57.345 -0.256 0.000 1.164 215 W CB 0.296 29.603 29.460 -0.255 0.000 1.489 215 W HN 0.643 nan 8.180 nan 0.000 0.599 216 G N 0.124 108.964 108.800 0.067 0.000 2.328 216 G HA2 0.391 4.391 3.960 0.068 0.000 0.295 216 G HA3 0.391 4.391 3.960 0.068 0.000 0.295 216 G C -2.032 173.007 174.900 0.232 0.000 1.413 216 G CA -0.234 44.800 45.100 -0.111 0.000 0.817 216 G HN 0.637 nan 8.290 nan 0.000 0.546 220 c N 0.935 119.568 118.600 0.055 0.000 3.370 220 c HA 0.789 5.400 4.570 0.068 0.000 0.190 220 c C -0.556 173.561 174.090 0.045 0.000 1.647 220 c CA -0.628 55.730 56.329 0.048 0.000 1.277 220 c CB -0.730 41.800 42.510 0.034 0.000 2.037 220 c HN 0.605 nan 8.230 nan 0.000 0.537 221 Q N 0.236 120.067 119.800 0.051 0.000 2.852 221 Q HA 0.146 4.526 4.340 0.068 0.000 0.250 221 Q C -1.054 174.966 176.000 0.033 0.000 0.988 221 Q CA -0.502 55.324 55.803 0.038 0.000 0.905 221 Q CB 0.892 29.653 28.738 0.040 0.000 1.896 221 Q HN 0.432 nan 8.270 nan 0.000 0.464 222 K N 1.994 122.407 120.400 0.022 0.000 2.484 222 K HA 0.117 4.477 4.320 0.068 0.000 0.280 222 K C 0.321 176.917 176.600 -0.007 0.000 1.013 222 K CA 0.742 57.038 56.287 0.015 0.000 1.029 222 K CB 0.132 32.638 32.500 0.009 0.000 0.902 222 K HN 0.586 nan 8.250 nan 0.000 0.481 223 N N 2.534 121.226 118.700 -0.012 0.000 2.753 223 N HA -0.188 4.592 4.740 0.068 0.000 0.251 223 N C -1.166 174.267 175.510 -0.129 0.000 1.097 223 N CA 0.939 53.954 53.050 -0.057 0.000 0.786 223 N CB -0.396 38.053 38.487 -0.063 0.000 1.137 223 N HN 0.547 nan 8.380 nan 0.000 0.566 224 K N 0.054 120.407 120.400 -0.077 0.000 2.842 224 K HA 0.297 4.657 4.320 0.068 0.000 0.176 224 K C -2.297 174.344 176.600 0.069 0.000 1.080 224 K CA -1.095 55.138 56.287 -0.089 0.000 0.954 224 K CB 2.029 34.528 32.500 -0.002 0.000 1.203 224 K HN 0.136 nan 8.250 nan 0.000 0.611 225 P HA 0.055 nan 4.420 nan 0.000 0.274 225 P C 0.426 177.770 177.300 0.074 0.000 1.260 225 P CA -0.159 63.004 63.100 0.104 0.000 0.793 225 P CB 0.812 32.565 31.700 0.088 0.000 1.048 226 G N -0.609 108.200 108.800 0.014 0.000 2.503 226 G HA2 0.441 4.442 3.960 0.068 0.000 0.257 226 G HA3 0.441 4.442 3.960 0.068 0.000 0.257 226 G C -0.660 173.898 174.900 -0.569 0.000 1.214 226 G CA -0.423 44.512 45.100 -0.275 0.000 0.839 226 G HN 0.336 nan 8.290 nan 0.000 0.559 227 V N 1.591 120.842 119.914 -1.106 0.000 2.459 227 V HA 0.497 4.658 4.120 0.068 0.000 0.295 227 V C -0.973 174.342 176.094 -1.300 0.000 1.029 227 V CA -0.610 60.980 62.300 -1.183 0.000 0.874 227 V CB 0.969 31.674 31.823 -1.863 0.000 0.985 227 V HN 0.643 nan 8.190 nan 0.000 0.438 228 Y N 0.570 120.445 120.300 -0.709 0.000 2.499 228 Y HA 0.492 5.082 4.550 0.065 0.000 0.347 228 Y C 0.713 176.292 175.900 -0.534 0.000 0.987 228 Y CA -0.939 56.755 58.100 -0.676 0.000 1.044 228 Y CB 1.841 39.674 38.460 -1.045 0.000 1.245 228 Y HN 0.517 nan 8.280 nan 0.000 0.461 229 T N 2.380 116.888 114.554 -0.077 0.000 2.834 229 T HA 0.068 4.459 4.350 0.068 0.000 0.298 229 T C 0.048 174.875 174.700 0.211 0.000 0.966 229 T CA -0.504 61.636 62.100 0.067 0.000 1.141 229 T CB 0.110 69.010 68.868 0.053 0.000 0.905 229 T HN 0.378 nan 8.240 nan 0.000 0.535 230 K N 4.058 124.672 120.400 0.357 0.000 2.167 230 K HA 0.171 4.531 4.320 0.068 0.000 0.275 230 K C 1.106 177.966 176.600 0.433 0.000 1.103 230 K CA -0.313 56.276 56.287 0.503 0.000 0.963 230 K CB -0.183 32.559 32.500 0.403 0.000 1.243 230 K HN 0.394 nan 8.250 nan 0.000 0.407 231 V N 3.284 123.432 119.914 0.391 0.000 2.392 231 V HA -0.371 3.790 4.120 0.068 0.000 0.249 231 V C 2.339 178.599 176.094 0.277 0.000 1.059 231 V CA 1.978 64.489 62.300 0.352 0.000 1.051 231 V CB -0.988 30.972 31.823 0.229 0.000 0.658 231 V HN 1.007 nan 8.190 nan 0.000 0.455 232 c N 0.403 119.100 118.600 0.161 0.000 2.409 232 c HA -0.111 4.500 4.570 0.068 0.000 0.284 232 c C 2.254 176.363 174.090 0.032 0.000 1.354 232 c CA 0.749 57.123 56.329 0.076 0.000 1.787 232 c CB -1.706 40.817 42.510 0.021 0.000 1.900 232 c HN 0.581 nan 8.230 nan 0.000 0.520 233 N N 0.050 118.734 118.700 -0.028 0.000 2.494 233 N HA 0.047 4.827 4.740 0.068 0.000 0.182 233 N C 0.699 175.965 175.510 -0.406 0.000 1.076 233 N CA 0.967 53.857 53.050 -0.266 0.000 0.908 233 N CB -0.354 37.850 38.487 -0.473 0.000 0.967 233 N HN 0.777 nan 8.380 nan 0.000 0.449 234 Y N -1.082 119.284 120.300 0.109 0.000 2.531 234 Y HA 0.256 4.847 4.550 0.069 0.000 0.249 234 Y C 1.801 177.837 175.900 0.227 0.000 1.168 234 Y CA -0.300 57.917 58.100 0.195 0.000 1.226 234 Y CB 0.178 38.766 38.460 0.213 0.000 1.177 234 Y HN -0.214 nan 8.280 nan 0.000 0.527 235 V N -0.636 119.415 119.914 0.230 0.000 2.282 235 V HA -0.323 3.837 4.120 0.068 0.000 0.249 235 V C 2.115 178.285 176.094 0.126 0.000 1.057 235 V CA 2.513 64.904 62.300 0.152 0.000 1.032 235 V CB -0.743 31.129 31.823 0.081 0.000 0.645 235 V HN 0.379 nan 8.190 nan 0.000 0.447 236 S N -1.501 114.274 115.700 0.126 0.000 2.368 236 S HA -0.258 4.252 4.470 0.068 0.000 0.225 236 S C 1.500 176.181 174.600 0.135 0.000 1.030 236 S CA 1.844 60.102 58.200 0.098 0.000 0.999 236 S CB -0.504 62.750 63.200 0.090 0.000 0.844 236 S HN 0.776 nan 8.310 nan 0.000 0.459 237 W N 2.348 123.689 121.300 0.068 0.000 2.355 237 W HA -0.062 4.638 4.660 0.066 0.000 0.309 237 W C 1.718 178.253 176.519 0.027 0.000 1.206 237 W CA 1.029 58.424 57.345 0.083 0.000 1.284 237 W CB -0.514 29.081 29.460 0.224 0.000 1.145 237 W HN 0.180 nan 8.180 nan 0.000 0.502 238 I N 0.831 121.452 120.570 0.085 0.000 2.127 238 I HA -0.375 3.836 4.170 0.068 0.000 0.241 238 I C 2.447 178.353 176.117 -0.351 0.000 1.075 238 I CA 1.864 63.036 61.300 -0.213 0.000 1.334 238 I CB -0.685 37.326 38.000 0.018 0.000 1.040 238 I HN -0.041 nan 8.210 nan 0.000 0.405 239 K N 0.372 120.656 120.400 -0.194 0.000 2.026 239 K HA -0.222 4.139 4.320 0.068 0.000 0.208 239 K C 2.186 178.636 176.600 -0.249 0.000 1.048 239 K CA 1.477 57.641 56.287 -0.205 0.000 0.929 239 K CB -0.208 32.229 32.500 -0.105 0.000 0.713 239 K HN 0.402 nan 8.250 nan 0.000 0.439 240 Q N -0.117 119.548 119.800 -0.225 0.000 2.124 240 Q HA -0.112 4.269 4.340 0.068 0.000 0.202 240 Q C 2.049 177.860 176.000 -0.316 0.000 0.977 240 Q CA 1.736 57.411 55.803 -0.214 0.000 0.850 240 Q CB -0.051 28.605 28.738 -0.137 0.000 0.901 240 Q HN 0.311 nan 8.270 nan 0.000 0.429 241 T N 1.108 115.346 114.554 -0.526 0.000 2.777 241 T HA -0.067 4.323 4.350 0.068 0.000 0.266 241 T C 1.862 176.236 174.700 -0.543 0.000 1.040 241 T CA 0.817 62.560 62.100 -0.595 0.000 1.141 241 T CB -0.118 68.145 68.868 -1.009 0.000 0.868 241 T HN 0.194 nan 8.240 nan 0.000 0.444 242 I N 1.395 121.538 120.570 -0.712 0.000 2.226 242 I HA -0.172 4.038 4.170 0.068 0.000 0.245 242 I C 2.900 178.795 176.117 -0.369 0.000 1.100 242 I CA 1.055 61.829 61.300 -0.876 0.000 1.374 242 I CB -0.438 36.952 38.000 -1.018 0.000 1.057 242 I HN 0.202 nan 8.210 nan 0.000 0.413 243 A N 0.499 123.158 122.820 -0.269 0.000 1.972 243 A HA -0.172 4.189 4.320 0.068 0.000 0.219 243 A C 2.300 179.838 177.584 -0.078 0.000 1.169 243 A CA 1.942 53.898 52.037 -0.134 0.000 0.635 243 A CB -0.550 18.380 19.000 -0.118 0.000 0.810 243 A HN 0.529 nan 8.150 nan 0.000 0.446 244 S N -0.976 114.665 115.700 -0.098 0.000 2.575 244 S HA 0.177 4.687 4.470 0.068 0.000 0.215 244 S C 0.528 175.131 174.600 0.005 0.000 0.966 244 S CA -0.523 57.648 58.200 -0.047 0.000 0.911 244 S CB -0.099 63.063 63.200 -0.063 0.000 0.780 244 S HN 0.511 nan 8.310 nan 0.000 0.514 245 N N 0.000 118.731 118.700 0.052 0.000 1.763 245 N HA 0.000 4.781 4.740 0.068 0.000 0.220 245 N CA 0.000 53.154 53.050 0.173 0.000 0.885 245 N CB 0.000 38.671 38.487 0.307 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667