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 1h9i_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcAAN SIPYQVSLNX XSGSHFcGGS LINSQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFINA AKIITHPNFN GNTLDNDIML IKLSSPATLN DATA SEQUENCE SRVATVSLPR XScAAXAGTE cLISGWGNTK SSGSSYPSLL QcLKAPVLSD DATA SEQUENCE SScKSSYPGQ ITGNMIcVFL EGKDScQGDS 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 0.000 176.105 176.117 -0.019 0.000 1.063 16 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 17 V N 4.359 124.276 119.914 0.005 0.000 2.465 17 V HA 0.666 4.786 4.120 0.000 0.000 0.279 17 V C 1.239 177.337 176.094 0.006 0.000 1.045 17 V CA 0.649 62.949 62.300 -0.000 0.000 0.938 17 V CB 1.180 33.011 31.823 0.013 0.000 0.986 17 V HN 1.139 nan 8.190 nan 0.000 0.467 18 G N 3.519 112.315 108.800 -0.006 0.000 2.147 18 G HA2 -0.142 3.818 3.960 0.000 0.000 0.244 18 G HA3 -0.142 3.818 3.960 0.000 0.000 0.244 18 G C 0.449 175.360 174.900 0.018 0.000 1.005 18 G CA 0.232 45.327 45.100 -0.009 0.000 0.713 18 G HN 1.287 nan 8.290 nan 0.000 0.515 19 G N -0.730 108.080 108.800 0.016 0.000 2.890 19 G HA2 0.883 4.843 3.960 0.000 0.000 0.189 19 G HA3 0.883 4.843 3.960 0.000 0.000 0.189 19 G C -0.359 174.605 174.900 0.107 0.000 1.342 19 G CA -0.347 44.776 45.100 0.038 0.000 1.026 19 G HN 1.278 nan 8.290 nan 0.000 0.579 20 Y N -2.914 117.372 120.300 -0.023 0.000 2.609 20 Y HA 0.690 5.240 4.550 0.000 0.000 0.342 20 Y C -0.153 175.732 175.900 -0.024 0.000 1.058 20 Y CA -1.458 56.630 58.100 -0.021 0.000 1.055 20 Y CB 0.566 39.017 38.460 -0.016 0.000 1.292 20 Y HN 0.400 nan 8.280 nan 0.000 0.476 21 T N 2.623 117.230 114.554 0.089 0.000 2.853 21 T HA 0.206 4.556 4.350 0.000 0.000 0.298 21 T C -0.038 174.699 174.700 0.062 0.000 0.978 21 T CA -0.233 61.880 62.100 0.023 0.000 1.152 21 T CB -0.581 68.338 68.868 0.084 0.000 0.914 21 T HN 0.770 nan 8.240 nan 0.000 0.539 22 c N 3.114 121.680 118.600 -0.057 0.000 2.689 22 c HA 0.541 5.111 4.570 0.000 0.000 0.409 22 c C 1.514 175.642 174.090 0.063 0.000 1.293 22 c CA -1.253 55.066 56.329 -0.017 0.000 2.136 22 c CB -0.721 41.721 42.510 -0.113 0.000 2.719 22 c HN 1.004 nan 8.230 nan 0.000 0.644 23 A N 2.065 124.898 122.820 0.022 0.000 2.511 23 A HA 0.468 4.788 4.320 0.000 0.000 0.242 23 A C 0.725 178.144 177.584 -0.276 0.000 1.069 23 A CA 0.250 52.243 52.037 -0.073 0.000 0.763 23 A CB -0.130 18.846 19.000 -0.040 0.000 1.001 23 A HN 1.593 nan 8.150 nan 0.000 0.498 24 A N 2.737 125.237 122.820 -0.533 0.000 2.566 24 A HA 0.317 4.637 4.320 0.000 0.000 0.245 24 A C 0.883 178.242 177.584 -0.373 0.000 1.056 24 A CA 0.679 52.179 52.037 -0.894 0.000 0.757 24 A CB -0.928 17.705 19.000 -0.612 0.000 0.979 24 A HN 1.394 nan 8.150 nan 0.000 0.508 25 N N 0.394 118.933 118.700 -0.269 0.000 2.708 25 N HA -0.248 4.492 4.740 0.000 0.000 0.251 25 N C 0.859 176.298 175.510 -0.118 0.000 1.123 25 N CA 1.076 54.054 53.050 -0.120 0.000 0.739 25 N CB -1.313 37.124 38.487 -0.083 0.000 1.113 25 N HN 0.950 nan 8.380 nan 0.000 0.561 26 S N -0.940 114.677 115.700 -0.139 0.000 2.593 26 S HA 0.164 4.634 4.470 0.000 0.000 0.217 26 S C 0.573 175.093 174.600 -0.133 0.000 0.966 26 S CA -0.104 58.035 58.200 -0.103 0.000 0.914 26 S CB 0.363 63.519 63.200 -0.073 0.000 0.776 26 S HN 0.296 nan 8.310 nan 0.000 0.523 27 I N 2.792 123.230 120.570 -0.220 0.000 2.778 27 I HA 0.329 4.499 4.170 0.000 0.000 0.285 27 I C -2.227 173.578 176.117 -0.519 0.000 1.236 27 I CA -2.283 58.747 61.300 -0.450 0.000 1.089 27 I CB 0.461 38.179 38.000 -0.470 0.000 1.601 27 I HN 0.040 nan 8.210 nan 0.000 0.573 28 P HA -0.102 nan 4.420 nan 0.000 0.233 28 P C 1.056 178.301 177.300 -0.093 0.000 1.167 28 P CA 1.079 64.092 63.100 -0.145 0.000 0.770 28 P CB -0.070 31.610 31.700 -0.033 0.000 0.837 29 Y N -1.443 118.872 120.300 0.025 0.000 2.482 29 Y HA 0.376 4.926 4.550 0.000 0.000 0.270 29 Y C 1.148 177.078 175.900 0.050 0.000 1.152 29 Y CA -1.081 57.040 58.100 0.035 0.000 1.292 29 Y CB -1.298 37.180 38.460 0.030 0.000 1.070 29 Y HN -0.157 nan 8.280 nan 0.000 0.528 30 Q N 2.767 122.457 119.800 -0.184 0.000 2.313 30 Q HA 0.400 4.740 4.340 0.000 0.000 0.266 30 Q C -0.404 175.678 176.000 0.136 0.000 0.989 30 Q CA -0.343 55.455 55.803 -0.009 0.000 0.890 30 Q CB 1.182 29.827 28.738 -0.155 0.000 1.200 30 Q HN 0.361 nan 8.270 nan 0.000 0.396 31 V N 0.910 120.943 119.914 0.199 0.000 3.046 31 V HA 0.840 4.960 4.120 0.000 0.000 0.316 31 V C -0.710 175.559 176.094 0.292 0.000 1.104 31 V CA -0.674 61.749 62.300 0.206 0.000 1.006 31 V CB 2.049 33.941 31.823 0.115 0.000 1.058 31 V HN 0.745 nan 8.190 nan 0.000 0.440 32 S N 2.846 118.649 115.700 0.172 0.000 2.454 32 S HA 0.697 5.167 4.470 0.000 0.000 0.306 32 S C -0.665 173.916 174.600 -0.032 0.000 1.100 32 S CA -0.764 57.504 58.200 0.113 0.000 1.087 32 S CB 0.621 63.726 63.200 -0.158 0.000 1.019 32 S HN 0.799 nan 8.310 nan 0.000 0.480 33 L N 5.149 126.236 121.223 -0.226 0.000 2.276 33 L HA 0.527 4.867 4.340 0.000 0.000 0.286 33 L C 0.601 177.241 176.870 -0.385 0.000 1.061 33 L CA -0.672 53.943 54.840 -0.375 0.000 0.807 33 L CB 0.939 42.590 42.059 -0.680 0.000 1.177 33 L HN 0.683 nan 8.230 nan 0.000 0.429 38 G N 1.106 109.901 108.800 -0.009 0.000 2.358 38 G HA2 -0.111 3.849 3.960 0.000 0.000 0.224 38 G HA3 -0.111 3.849 3.960 0.000 0.000 0.224 38 G C 0.229 175.119 174.900 -0.016 0.000 1.073 38 G CA 0.322 45.404 45.100 -0.031 0.000 0.635 38 G HN 2.296 nan 8.290 nan 0.000 0.509 39 S N -1.270 114.445 115.700 0.024 0.000 2.615 39 S HA 0.564 5.034 4.470 0.000 0.000 0.269 39 S C -0.691 173.978 174.600 0.115 0.000 1.161 39 S CA 0.183 58.407 58.200 0.040 0.000 0.817 39 S CB 1.701 64.911 63.200 0.018 0.000 1.131 39 S HN 1.521 nan 8.310 nan 0.000 0.467 40 H N 0.685 119.745 119.070 -0.017 0.000 2.964 40 H HA 0.375 4.931 4.556 0.000 0.000 0.328 40 H C 0.337 175.720 175.328 0.093 0.000 1.030 40 H CA 0.960 56.982 56.048 -0.042 0.000 1.445 40 H CB 0.199 29.866 29.762 -0.158 0.000 1.449 40 H HN 0.669 nan 8.280 nan 0.000 0.581 41 F N 0.802 120.372 119.950 -0.632 0.000 2.912 41 F HA 0.412 4.939 4.527 0.000 0.000 0.357 41 F C -0.577 174.975 175.800 -0.413 0.000 1.003 41 F CA -0.712 57.047 58.000 -0.402 0.000 1.132 41 F CB 0.038 38.927 39.000 -0.186 0.000 1.055 41 F HN 0.461 nan 8.300 nan 0.000 0.572 42 c N 0.843 118.733 118.600 -1.184 0.000 3.288 42 c HA 0.814 5.384 4.570 0.000 0.000 0.318 42 c C 0.749 174.619 174.090 -0.367 0.000 1.356 42 c CA -0.499 55.476 56.329 -0.589 0.000 1.359 42 c CB 1.157 43.358 42.510 -0.516 0.000 1.688 42 c HN 0.698 nan 8.230 nan 0.000 0.467 43 G N -0.093 108.703 108.800 -0.007 0.000 2.557 43 G HA2 0.803 4.763 3.960 0.000 0.000 0.302 43 G HA3 0.803 4.763 3.960 0.000 0.000 0.302 43 G C -0.247 174.680 174.900 0.044 0.000 1.311 43 G CA 0.195 45.385 45.100 0.150 0.000 1.030 43 G HN 1.387 nan 8.290 nan 0.000 0.509 44 G N -2.000 106.863 108.800 0.105 0.000 2.550 44 G HA2 0.521 4.482 3.960 0.000 0.000 0.293 44 G HA3 0.521 4.482 3.960 0.000 0.000 0.293 44 G C -1.420 173.567 174.900 0.144 0.000 1.402 44 G CA -0.293 44.861 45.100 0.091 0.000 0.784 44 G HN 0.872 nan 8.290 nan 0.000 0.482 45 S N -0.615 115.171 115.700 0.144 0.000 2.557 45 S HA 0.507 4.977 4.470 0.000 0.000 0.291 45 S C -0.874 173.822 174.600 0.160 0.000 1.116 45 S CA -0.479 57.834 58.200 0.188 0.000 0.992 45 S CB 1.702 64.992 63.200 0.150 0.000 1.028 45 S HN 0.731 nan 8.310 nan 0.000 0.484 46 L N 4.965 126.299 121.223 0.184 0.000 2.315 46 L HA 0.456 4.796 4.340 0.000 0.000 0.283 46 L C 0.489 177.436 176.870 0.130 0.000 1.089 46 L CA 0.227 55.156 54.840 0.149 0.000 0.833 46 L CB 0.057 42.199 42.059 0.139 0.000 1.170 46 L HN 0.810 nan 8.230 nan 0.000 0.442 47 I N 1.502 122.146 120.570 0.124 0.000 4.082 47 I HA 0.394 4.564 4.170 0.000 0.000 0.337 47 I C 0.301 176.474 176.117 0.094 0.000 1.352 47 I CA -0.149 61.203 61.300 0.086 0.000 1.097 47 I CB -0.043 37.998 38.000 0.069 0.000 1.048 47 I HN 0.615 nan 8.210 nan 0.000 0.393 48 N N 0.877 119.663 118.700 0.143 0.000 2.710 48 N HA 0.068 4.808 4.740 0.000 0.000 0.257 48 N C 0.530 176.127 175.510 0.146 0.000 1.327 48 N CA 0.434 53.577 53.050 0.154 0.000 0.861 48 N CB 2.001 40.627 38.487 0.232 0.000 1.532 48 N HN 0.034 nan 8.380 nan 0.000 0.499 49 S N 0.927 116.694 115.700 0.112 0.000 2.440 49 S HA -0.180 4.290 4.470 0.000 0.000 0.238 49 S C 1.190 175.822 174.600 0.053 0.000 1.010 49 S CA 1.227 59.471 58.200 0.073 0.000 0.972 49 S CB -0.076 63.155 63.200 0.053 0.000 0.774 49 S HN 0.699 nan 8.310 nan 0.000 0.501 50 Q N -1.035 118.816 119.800 0.084 0.000 2.171 50 Q HA 0.304 4.644 4.340 0.000 0.000 0.218 50 Q C -1.380 174.463 176.000 -0.262 0.000 0.822 50 Q CA -0.407 55.344 55.803 -0.087 0.000 0.987 50 Q CB 0.625 29.279 28.738 -0.139 0.000 1.144 50 Q HN 0.658 nan 8.270 nan 0.000 0.494 51 W N -0.298 121.005 121.300 0.005 0.000 2.957 51 W HA 0.545 5.205 4.660 0.000 0.000 0.336 51 W C -1.032 175.497 176.519 0.017 0.000 1.087 51 W CA -0.631 56.716 57.345 0.003 0.000 1.235 51 W CB 1.451 30.904 29.460 -0.012 0.000 1.399 51 W HN -0.341 nan 8.180 nan 0.000 0.480 52 V N 3.591 123.646 119.914 0.236 0.000 2.628 52 V HA 0.632 4.753 4.120 0.000 0.000 0.306 52 V C -0.833 175.372 176.094 0.184 0.000 1.045 52 V CA -1.159 61.240 62.300 0.166 0.000 0.905 52 V CB 1.930 33.809 31.823 0.094 0.000 0.997 52 V HN 0.328 nan 8.190 nan 0.000 0.436 53 V N 3.530 123.532 119.914 0.147 0.000 2.628 53 V HA 0.894 5.014 4.120 0.000 0.000 0.306 53 V C -0.167 175.983 176.094 0.093 0.000 1.045 53 V CA 0.350 62.731 62.300 0.135 0.000 0.905 53 V CB 2.165 34.066 31.823 0.130 0.000 0.997 53 V HN 1.033 nan 8.190 nan 0.000 0.436 54 S N 3.784 119.525 115.700 0.067 0.000 2.790 54 S HA 0.854 5.324 4.470 0.000 0.000 0.292 54 S C -0.576 174.003 174.600 -0.034 0.000 1.197 54 S CA 0.002 58.209 58.200 0.012 0.000 0.851 54 S CB 1.574 64.764 63.200 -0.016 0.000 1.217 54 S HN 1.541 nan 8.310 nan 0.000 0.526 55 A N 0.753 123.503 122.820 -0.117 0.000 2.363 55 A HA 0.694 5.014 4.320 0.000 0.000 0.270 55 A C 1.217 178.622 177.584 -0.297 0.000 1.121 55 A CA 0.269 52.176 52.037 -0.216 0.000 0.800 55 A CB 0.191 18.978 19.000 -0.355 0.000 1.052 55 A HN 1.328 nan 8.150 nan 0.000 0.493 56 A N 1.355 123.938 122.820 -0.395 0.000 1.972 56 A HA -0.152 4.168 4.320 0.000 0.000 0.219 56 A C 1.738 178.990 177.584 -0.553 0.000 1.169 56 A CA 1.712 53.391 52.037 -0.597 0.000 0.635 56 A CB -0.944 17.367 19.000 -1.148 0.000 0.810 56 A HN 1.078 nan 8.150 nan 0.000 0.446 57 H N -2.238 116.607 119.070 -0.375 0.000 2.559 57 H HA -0.004 4.552 4.556 0.000 0.000 0.273 57 H C 1.220 176.600 175.328 0.087 0.000 1.000 57 H CA 1.148 57.179 56.048 -0.029 0.000 1.195 57 H CB -0.636 29.215 29.762 0.149 0.000 1.368 57 H HN 0.397 nan 8.280 nan 0.000 0.592 58 c N 1.269 119.735 118.600 -0.224 0.000 2.573 58 c HA 0.065 4.635 4.570 0.000 0.000 0.273 58 c C 0.853 175.066 174.090 0.206 0.000 1.346 58 c CA -0.652 55.707 56.329 0.049 0.000 1.702 58 c CB -2.465 40.005 42.510 -0.067 0.000 1.751 58 c HN 0.540 nan 8.230 nan 0.000 0.583 59 Y N 2.971 123.281 120.300 0.017 0.000 2.610 59 Y HA 0.258 4.808 4.550 0.000 0.000 0.332 59 Y C 0.401 176.317 175.900 0.027 0.000 1.201 59 Y CA 0.936 59.054 58.100 0.031 0.000 1.465 59 Y CB 0.149 38.611 38.460 0.003 0.000 1.283 59 Y HN 0.268 nan 8.280 nan 0.000 0.563 60 K N 2.406 122.426 120.400 -0.633 0.000 2.512 60 K HA 0.223 4.543 4.320 0.000 0.000 0.263 60 K C 0.325 176.361 176.600 -0.941 0.000 0.966 60 K CA -0.215 55.703 56.287 -0.616 0.000 0.851 60 K CB 2.042 34.314 32.500 -0.381 0.000 1.395 60 K HN 0.586 nan 8.250 nan 0.000 0.440 61 S N 0.461 115.849 115.700 -0.521 0.000 2.489 61 S HA -0.031 4.440 4.470 0.000 0.000 0.228 61 S C 0.678 175.161 174.600 -0.195 0.000 0.995 61 S CA 0.332 58.347 58.200 -0.308 0.000 0.934 61 S CB 0.018 63.188 63.200 -0.051 0.000 0.771 61 S HN 0.566 nan 8.310 nan 0.000 0.522 62 R N -0.003 120.386 120.500 -0.185 0.000 2.574 62 R HA 0.732 5.072 4.340 0.000 0.000 0.288 62 R C -2.006 174.240 176.300 -0.090 0.000 1.004 62 R CA -0.729 55.304 56.100 -0.113 0.000 0.895 62 R CB 1.160 31.413 30.300 -0.079 0.000 1.191 62 R HN 0.311 nan 8.270 nan 0.000 0.444 63 I N 3.046 123.588 120.570 -0.046 0.000 2.607 63 I HA 0.203 4.373 4.170 0.000 0.000 0.290 63 I C -0.922 175.205 176.117 0.016 0.000 1.129 63 I CA -0.770 60.542 61.300 0.021 0.000 1.042 63 I CB 2.504 40.532 38.000 0.046 0.000 1.242 63 I HN 0.590 nan 8.210 nan 0.000 0.421 64 Q N 5.235 125.058 119.800 0.039 0.000 2.303 64 Q HA 0.522 4.862 4.340 0.000 0.000 0.257 64 Q C -1.549 174.479 176.000 0.046 0.000 0.941 64 Q CA -0.593 55.232 55.803 0.038 0.000 0.931 64 Q CB 1.812 30.571 28.738 0.035 0.000 1.215 64 Q HN 0.520 nan 8.270 nan 0.000 0.437 65 V N 5.476 125.415 119.914 0.041 0.000 2.432 65 V HA 0.380 4.500 4.120 0.000 0.000 0.275 65 V C -0.085 176.046 176.094 0.062 0.000 1.043 65 V CA -0.365 61.953 62.300 0.030 0.000 0.925 65 V CB 1.193 33.021 31.823 0.009 0.000 0.985 65 V HN 0.756 nan 8.190 nan 0.000 0.466 66 R N 5.596 126.128 120.500 0.054 0.000 2.288 66 R HA 0.644 4.984 4.340 0.000 0.000 0.326 66 R C -0.978 175.314 176.300 -0.013 0.000 0.959 66 R CA -0.513 55.611 56.100 0.041 0.000 0.834 66 R CB 1.317 31.677 30.300 0.101 0.000 1.157 66 R HN 0.576 nan 8.270 nan 0.000 0.470 70 E N -0.059 120.195 120.200 0.090 0.000 2.313 70 E HA 0.477 4.827 4.350 0.000 0.000 0.272 70 E C 0.398 177.224 176.600 0.376 0.000 1.038 70 E CA -0.299 56.195 56.400 0.157 0.000 0.863 70 E CB 2.121 31.853 29.700 0.054 0.000 1.060 70 E HN 0.355 nan 8.360 nan 0.000 0.402 71 H N 1.325 120.530 119.070 0.225 0.000 1.920 71 H HA 0.124 4.680 4.556 0.000 0.000 0.186 71 H C -0.111 175.418 175.328 0.334 0.000 0.924 71 H CA 0.059 56.268 56.048 0.269 0.000 1.039 71 H CB 0.361 30.194 29.762 0.118 0.000 1.126 71 H HN 0.302 nan 8.280 nan 0.000 0.379 72 N N 1.846 120.575 118.700 0.048 0.000 2.437 72 N HA 0.072 4.812 4.740 0.000 0.000 0.243 72 N C 1.012 176.483 175.510 -0.064 0.000 1.041 72 N CA -0.004 53.024 53.050 -0.036 0.000 0.940 72 N CB 0.394 38.878 38.487 -0.004 0.000 1.133 72 N HN 0.621 nan 8.380 nan 0.000 0.506 73 I N -0.514 119.934 120.570 -0.203 0.000 3.291 73 I HA 0.070 4.240 4.170 0.000 0.000 0.279 73 I C 0.242 176.256 176.117 -0.172 0.000 1.294 73 I CA 0.635 61.724 61.300 -0.352 0.000 1.428 73 I CB 0.125 37.697 38.000 -0.712 0.000 1.070 73 I HN 0.138 nan 8.210 nan 0.000 0.478 74 D N 1.104 121.444 120.400 -0.100 0.000 2.366 74 D HA 0.217 4.857 4.640 0.000 0.000 0.205 74 D C 0.404 176.690 176.300 -0.023 0.000 1.022 74 D CA 0.617 54.584 54.000 -0.055 0.000 0.868 74 D CB 1.242 42.021 40.800 -0.034 0.000 0.953 74 D HN 0.208 nan 8.370 nan 0.000 0.514 75 V N 1.901 121.811 119.914 -0.006 0.000 2.531 75 V HA 0.211 4.331 4.120 0.000 0.000 0.301 75 V C -0.320 175.802 176.094 0.047 0.000 1.034 75 V CA -0.895 61.416 62.300 0.019 0.000 0.865 75 V CB 2.459 34.296 31.823 0.023 0.000 0.995 75 V HN -0.123 nan 8.190 nan 0.000 0.424 76 L N 4.203 125.465 121.223 0.065 0.000 2.410 76 L HA 0.299 4.639 4.340 0.000 0.000 0.273 76 L C 1.208 178.120 176.870 0.071 0.000 1.144 76 L CA 0.955 55.855 54.840 0.101 0.000 0.863 76 L CB 0.391 42.528 42.059 0.130 0.000 1.140 76 L HN 0.725 nan 8.230 nan 0.000 0.463 77 E N 1.824 122.063 120.200 0.066 0.000 2.490 77 E HA 0.257 4.607 4.350 0.000 0.000 0.209 77 E C 1.169 177.791 176.600 0.037 0.000 0.971 77 E CA 0.591 57.023 56.400 0.053 0.000 0.988 77 E CB 0.666 30.408 29.700 0.069 0.000 1.029 77 E HN 0.976 nan 8.360 nan 0.000 0.496 78 G N 1.311 110.127 108.800 0.027 0.000 2.380 78 G HA2 -0.170 3.790 3.960 0.000 0.000 0.197 78 G HA3 -0.170 3.790 3.960 0.000 0.000 0.197 78 G C 0.734 175.623 174.900 -0.018 0.000 1.001 78 G CA -0.188 44.919 45.100 0.011 0.000 0.668 78 G HN 0.092 nan 8.290 nan 0.000 0.483 79 N N 1.051 119.732 118.700 -0.031 0.000 2.236 79 N HA 0.186 4.926 4.740 0.000 0.000 0.196 79 N C 0.103 175.545 175.510 -0.114 0.000 1.114 79 N CA 0.299 53.317 53.050 -0.055 0.000 0.859 79 N CB 0.645 39.114 38.487 -0.031 0.000 0.982 79 N HN 0.546 nan 8.380 nan 0.000 0.493 80 E N 1.115 121.202 120.200 -0.188 0.000 2.390 80 E HA 0.164 4.514 4.350 0.000 0.000 0.261 80 E C -0.127 176.167 176.600 -0.510 0.000 1.076 80 E CA 0.311 56.472 56.400 -0.399 0.000 0.905 80 E CB 0.759 30.072 29.700 -0.646 0.000 0.984 80 E HN 0.088 nan 8.360 nan 0.000 0.427 81 Q N 1.354 120.836 119.800 -0.529 0.000 2.337 81 Q HA 0.456 4.796 4.340 0.000 0.000 0.270 81 Q C -1.166 174.550 176.000 -0.473 0.000 1.043 81 Q CA -0.488 55.063 55.803 -0.420 0.000 0.794 81 Q CB 1.521 30.152 28.738 -0.178 0.000 1.281 81 Q HN 0.429 nan 8.270 nan 0.000 0.446 82 F N 3.165 123.106 119.950 -0.015 0.000 2.375 82 F HA 0.548 5.075 4.527 0.000 0.000 0.361 82 F C -0.146 175.640 175.800 -0.024 0.000 1.117 82 F CA -0.656 57.331 58.000 -0.022 0.000 1.037 82 F CB 0.880 39.865 39.000 -0.024 0.000 1.192 82 F HN 0.265 nan 8.300 nan 0.000 0.452 83 I N 3.297 123.933 120.570 0.110 0.000 2.499 83 I HA 0.282 4.452 4.170 0.000 0.000 0.288 83 I C -0.641 175.491 176.117 0.025 0.000 1.048 83 I CA -0.927 60.400 61.300 0.044 0.000 1.062 83 I CB 1.628 39.628 38.000 -0.000 0.000 1.238 83 I HN 0.464 nan 8.210 nan 0.000 0.426 84 N N 3.631 122.336 118.700 0.009 0.000 2.503 84 N HA 0.394 5.134 4.740 0.000 0.000 0.267 84 N C -0.124 175.362 175.510 -0.039 0.000 1.214 84 N CA -0.283 52.761 53.050 -0.010 0.000 0.959 84 N CB 1.520 39.999 38.487 -0.014 0.000 1.142 84 N HN 0.693 nan 8.380 nan 0.000 0.455 85 A N 0.623 123.417 122.820 -0.043 0.000 2.409 85 A HA 0.479 4.799 4.320 0.000 0.000 0.267 85 A C 0.964 178.503 177.584 -0.075 0.000 1.127 85 A CA -0.057 51.939 52.037 -0.068 0.000 0.795 85 A CB 0.109 19.076 19.000 -0.054 0.000 1.061 85 A HN 0.756 nan 8.150 nan 0.000 0.502 86 A N 2.970 125.725 122.820 -0.109 0.000 1.956 86 A HA 0.287 4.607 4.320 0.000 0.000 0.212 86 A C 0.869 178.408 177.584 -0.075 0.000 1.188 86 A CA 0.908 52.890 52.037 -0.093 0.000 0.675 86 A CB 0.122 19.050 19.000 -0.119 0.000 0.845 86 A HN 0.714 nan 8.150 nan 0.000 0.455 87 K N -0.496 119.845 120.400 -0.098 0.000 2.501 87 K HA 0.676 4.996 4.320 0.000 0.000 0.252 87 K C -1.773 174.834 176.600 0.011 0.000 0.934 87 K CA -0.179 56.090 56.287 -0.030 0.000 0.797 87 K CB 2.425 34.912 32.500 -0.022 0.000 1.270 87 K HN 0.189 nan 8.250 nan 0.000 0.431 88 I N 4.134 124.763 120.570 0.099 0.000 2.439 88 I HA 0.429 4.599 4.170 0.000 0.000 0.285 88 I C -0.824 175.457 176.117 0.274 0.000 1.021 88 I CA -0.639 60.765 61.300 0.173 0.000 1.091 88 I CB 1.357 39.434 38.000 0.128 0.000 1.242 88 I HN 0.403 nan 8.210 nan 0.000 0.439 89 I N 5.508 126.240 120.570 0.270 0.000 2.439 89 I HA 0.294 4.464 4.170 0.000 0.000 0.283 89 I C 0.291 176.594 176.117 0.310 0.000 1.023 89 I CA -0.514 60.949 61.300 0.272 0.000 1.100 89 I CB 1.935 40.097 38.000 0.270 0.000 1.238 89 I HN 0.552 nan 8.210 nan 0.000 0.445 90 T N 1.135 115.809 114.554 0.201 0.000 2.913 90 T HA 0.221 4.571 4.350 0.000 0.000 0.287 90 T C 0.187 174.968 174.700 0.136 0.000 1.008 90 T CA -0.541 61.628 62.100 0.115 0.000 1.067 90 T CB 1.282 70.120 68.868 -0.049 0.000 0.996 90 T HN 0.440 nan 8.240 nan 0.000 0.513 91 H N 3.197 122.169 119.070 -0.163 0.000 3.094 91 H HA 0.054 4.610 4.556 0.000 0.000 0.320 91 H C -1.497 173.752 175.328 -0.131 0.000 1.000 91 H CA -1.215 54.553 56.048 -0.466 0.000 1.413 91 H CB 1.125 30.491 29.762 -0.660 0.000 1.405 91 H HN 0.448 nan 8.280 nan 0.000 0.586 92 P HA -0.063 nan 4.420 nan 0.000 0.226 92 P C 0.302 177.665 177.300 0.106 0.000 1.153 92 P CA 0.853 63.934 63.100 -0.032 0.000 0.777 92 P CB 0.514 32.173 31.700 -0.069 0.000 0.794 93 N N -0.755 118.142 118.700 0.329 0.000 2.273 93 N HA 0.078 4.818 4.740 0.000 0.000 0.231 93 N C -0.032 175.581 175.510 0.171 0.000 1.134 93 N CA -0.489 52.691 53.050 0.216 0.000 0.856 93 N CB -0.332 38.268 38.487 0.189 0.000 1.068 93 N HN 0.099 nan 8.380 nan 0.000 0.510 94 F N 2.456 122.441 119.950 0.057 0.000 2.629 94 F HA 0.082 4.609 4.527 0.000 0.000 0.377 94 F C 0.463 176.249 175.800 -0.023 0.000 1.101 94 F CA -0.146 57.840 58.000 -0.023 0.000 1.301 94 F CB 0.420 39.410 39.000 -0.016 0.000 1.062 94 F HN -0.058 nan 8.300 nan 0.000 0.583 95 N N 3.985 122.172 118.700 -0.855 0.000 2.448 95 N HA 0.254 4.994 4.740 0.000 0.000 0.279 95 N C 0.592 175.430 175.510 -1.120 0.000 1.025 95 N CA 0.077 52.657 53.050 -0.783 0.000 0.898 95 N CB 1.676 39.946 38.487 -0.361 0.000 1.303 95 N HN 0.827 nan 8.380 nan 0.000 0.495 96 G N 2.893 111.103 108.800 -0.983 0.000 2.534 96 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 96 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 96 G C 1.013 175.720 174.900 -0.321 0.000 1.128 96 G CA 0.389 45.128 45.100 -0.601 0.000 0.784 96 G HN 0.649 nan 8.290 nan 0.000 0.542 97 N N -0.214 118.298 118.700 -0.314 0.000 2.349 97 N HA -0.030 4.710 4.740 0.000 0.000 0.180 97 N C 2.313 177.662 175.510 -0.269 0.000 1.024 97 N CA 1.353 54.261 53.050 -0.236 0.000 0.869 97 N CB 0.070 38.448 38.487 -0.181 0.000 1.022 97 N HN 0.300 nan 8.380 nan 0.000 0.433 98 T N -1.275 113.119 114.554 -0.267 0.000 3.067 98 T HA 0.136 4.486 4.350 0.000 0.000 0.257 98 T C 0.700 175.233 174.700 -0.279 0.000 1.105 98 T CA -0.009 61.939 62.100 -0.254 0.000 1.104 98 T CB 0.157 68.927 68.868 -0.163 0.000 0.925 98 T HN 0.006 nan 8.240 nan 0.000 0.498 99 L N 0.896 121.971 121.223 -0.247 0.000 4.232 99 L HA -0.118 4.222 4.340 0.000 0.000 0.415 99 L C -0.007 176.929 176.870 0.111 0.000 1.168 99 L CA 0.216 55.034 54.840 -0.037 0.000 0.966 99 L CB -2.822 39.144 42.059 -0.156 0.000 2.052 99 L HN 0.490 nan 8.230 nan 0.000 0.887 100 D N 1.142 121.551 120.400 0.016 0.000 2.424 100 D HA 0.203 4.843 4.640 0.000 0.000 0.244 100 D C 1.057 177.414 176.300 0.094 0.000 1.134 100 D CA 0.492 54.525 54.000 0.054 0.000 0.881 100 D CB 0.338 41.132 40.800 -0.010 0.000 1.191 100 D HN 0.299 nan 8.370 nan 0.000 0.445 101 N N 2.495 121.233 118.700 0.064 0.000 2.738 101 N HA -0.228 4.512 4.740 0.000 0.000 0.249 101 N C -0.984 174.491 175.510 -0.059 0.000 1.047 101 N CA 0.437 53.411 53.050 -0.127 0.000 0.707 101 N CB -0.955 37.314 38.487 -0.364 0.000 0.937 101 N HN 0.499 nan 8.380 nan 0.000 0.545 102 D N 1.252 121.669 120.400 0.029 0.000 2.619 102 D HA 0.436 5.076 4.640 0.000 0.000 0.224 102 D C -0.030 176.165 176.300 -0.174 0.000 1.133 102 D CA -0.035 53.977 54.000 0.019 0.000 1.017 102 D CB -0.190 40.756 40.800 0.243 0.000 1.077 102 D HN 0.500 nan 8.370 nan 0.000 0.503 103 I N 1.736 122.125 120.570 -0.302 0.000 2.722 103 I HA 0.453 4.623 4.170 0.000 0.000 0.295 103 I C -1.782 174.268 176.117 -0.111 0.000 1.161 103 I CA -0.941 60.211 61.300 -0.247 0.000 1.032 103 I CB 1.849 39.582 38.000 -0.445 0.000 1.244 103 I HN 0.125 nan 8.210 nan 0.000 0.421 104 M N 7.727 127.355 119.600 0.047 0.000 2.433 104 M HA 0.539 5.019 4.480 0.000 0.000 0.290 104 M C -2.258 174.191 176.300 0.249 0.000 1.173 104 M CA -0.570 54.830 55.300 0.166 0.000 0.905 104 M CB 2.175 34.815 32.600 0.066 0.000 1.692 104 M HN 0.510 nan 8.290 nan 0.000 0.462 105 L N 5.115 126.535 121.223 0.327 0.000 2.325 105 L HA 0.638 4.978 4.340 0.000 0.000 0.278 105 L C -1.038 176.005 176.870 0.289 0.000 1.023 105 L CA -0.719 54.307 54.840 0.311 0.000 0.811 105 L CB 1.985 44.216 42.059 0.286 0.000 1.249 105 L HN 0.688 nan 8.230 nan 0.000 0.431 106 I N 3.005 123.719 120.570 0.240 0.000 2.418 106 I HA 0.306 4.476 4.170 0.000 0.000 0.287 106 I C -0.269 175.764 176.117 -0.139 0.000 1.008 106 I CA -0.581 60.761 61.300 0.070 0.000 1.104 106 I CB 1.943 39.963 38.000 0.033 0.000 1.264 106 I HN 0.490 nan 8.210 nan 0.000 0.438 107 K N 7.222 127.347 120.400 -0.458 0.000 2.248 107 K HA 0.524 4.844 4.320 0.000 0.000 0.281 107 K C -0.777 175.523 176.600 -0.501 0.000 1.054 107 K CA -0.535 55.162 56.287 -0.983 0.000 0.903 107 K CB 0.834 32.574 32.500 -1.267 0.000 1.077 107 K HN 0.549 nan 8.250 nan 0.000 0.474 108 L N 3.043 124.003 121.223 -0.438 0.000 2.436 108 L HA 0.050 4.390 4.340 0.000 0.000 0.265 108 L C 1.766 178.511 176.870 -0.208 0.000 1.168 108 L CA -0.251 54.448 54.840 -0.235 0.000 0.815 108 L CB 1.308 43.272 42.059 -0.158 0.000 1.109 108 L HN 0.840 nan 8.230 nan 0.000 0.462 109 S N -0.263 115.359 115.700 -0.129 0.000 2.423 109 S HA -0.052 4.418 4.470 0.000 0.000 0.231 109 S C 0.675 175.224 174.600 -0.084 0.000 1.014 109 S CA 0.483 58.623 58.200 -0.100 0.000 0.965 109 S CB -0.207 62.955 63.200 -0.063 0.000 0.785 109 S HN 0.746 nan 8.310 nan 0.000 0.495 110 S N 0.319 115.975 115.700 -0.075 0.000 2.588 110 S HA 0.727 5.197 4.470 0.000 0.000 0.275 110 S C -3.513 171.051 174.600 -0.059 0.000 1.130 110 S CA -1.833 56.333 58.200 -0.058 0.000 0.855 110 S CB 1.350 64.530 63.200 -0.033 0.000 1.116 110 S HN 0.025 nan 8.310 nan 0.000 0.472 111 P HA 0.385 nan 4.420 nan 0.000 0.271 111 P C -0.455 176.834 177.300 -0.020 0.000 1.216 111 P CA -0.115 62.968 63.100 -0.029 0.000 0.776 111 P CB 0.255 31.951 31.700 -0.007 0.000 0.881 112 A N 2.807 125.618 122.820 -0.014 0.000 2.425 112 A HA 0.278 4.598 4.320 0.000 0.000 0.242 112 A C 0.244 177.825 177.584 -0.005 0.000 1.077 112 A CA 0.255 52.285 52.037 -0.012 0.000 0.781 112 A CB -0.502 18.496 19.000 -0.004 0.000 1.020 112 A HN 0.504 nan 8.150 nan 0.000 0.494 113 T N 3.125 117.672 114.554 -0.011 0.000 2.737 113 T HA 0.401 4.751 4.350 0.000 0.000 0.296 113 T C 0.094 174.792 174.700 -0.003 0.000 0.922 113 T CA 0.170 62.266 62.100 -0.007 0.000 1.079 113 T CB -0.241 68.619 68.868 -0.013 0.000 0.892 113 T HN 0.389 nan 8.240 nan 0.000 0.514 114 L N 4.987 126.214 121.223 0.006 0.000 2.326 114 L HA 0.508 4.848 4.340 0.000 0.000 0.278 114 L C 0.533 177.408 176.870 0.008 0.000 1.092 114 L CA -0.616 54.231 54.840 0.012 0.000 0.810 114 L CB 0.583 42.655 42.059 0.022 0.000 1.153 114 L HN 0.782 nan 8.230 nan 0.000 0.439 115 N N -0.891 117.813 118.700 0.007 0.000 3.522 115 N HA 0.145 4.885 4.740 0.000 0.000 0.328 115 N C 0.223 175.736 175.510 0.005 0.000 1.623 115 N CA -0.206 52.846 53.050 0.003 0.000 0.812 115 N CB 0.398 38.882 38.487 -0.005 0.000 2.008 115 N HN 0.300 nan 8.380 nan 0.000 0.601 116 S N -1.218 114.482 115.700 -0.000 0.000 2.481 116 S HA 0.052 4.522 4.470 0.000 0.000 0.231 116 S C 1.150 175.746 174.600 -0.008 0.000 0.996 116 S CA 0.412 58.611 58.200 -0.001 0.000 0.942 116 S CB -0.360 62.837 63.200 -0.005 0.000 0.768 116 S HN 0.531 nan 8.310 nan 0.000 0.520 117 R N 0.117 120.609 120.500 -0.013 0.000 2.308 117 R HA 0.345 4.685 4.340 0.000 0.000 0.202 117 R C -0.718 175.571 176.300 -0.017 0.000 0.898 117 R CA 0.142 56.229 56.100 -0.022 0.000 1.046 117 R CB 0.717 31.001 30.300 -0.026 0.000 1.026 117 R HN 0.261 nan 8.270 nan 0.000 0.512 118 V N 1.069 120.980 119.914 -0.005 0.000 2.447 118 V HA 0.669 4.789 4.120 0.000 0.000 0.292 118 V C -0.646 175.467 176.094 0.031 0.000 1.021 118 V CA -0.755 61.550 62.300 0.008 0.000 0.850 118 V CB 1.414 33.234 31.823 -0.004 0.000 1.005 118 V HN 0.192 nan 8.190 nan 0.000 0.426 119 A N 3.256 126.112 122.820 0.061 0.000 2.594 119 A HA 0.955 5.275 4.320 0.000 0.000 0.291 119 A C -0.126 177.539 177.584 0.135 0.000 1.105 119 A CA -0.336 51.752 52.037 0.085 0.000 0.694 119 A CB 1.969 21.021 19.000 0.087 0.000 1.291 119 A HN 0.819 nan 8.150 nan 0.000 0.410 120 T N -1.544 113.076 114.554 0.110 0.000 2.902 120 T HA 0.636 4.986 4.350 0.000 0.000 0.280 120 T C -0.187 174.561 174.700 0.080 0.000 0.992 120 T CA -0.509 61.654 62.100 0.106 0.000 1.015 120 T CB 1.384 70.293 68.868 0.069 0.000 1.044 120 T HN 1.677 nan 8.240 nan 0.000 0.520 121 V N 0.748 120.663 119.914 0.002 0.000 2.769 121 V HA 0.656 4.776 4.120 0.000 0.000 0.312 121 V C 0.184 176.222 176.094 -0.094 0.000 1.061 121 V CA -0.733 61.479 62.300 -0.147 0.000 0.931 121 V CB 2.091 33.603 31.823 -0.518 0.000 1.010 121 V HN 1.225 nan 8.190 nan 0.000 0.433 122 S N 5.322 120.967 115.700 -0.092 0.000 2.576 122 S HA 0.475 4.945 4.470 0.000 0.000 0.276 122 S C -0.162 174.404 174.600 -0.058 0.000 1.339 122 S CA -0.464 57.702 58.200 -0.057 0.000 1.039 122 S CB 0.200 63.372 63.200 -0.047 0.000 0.902 122 S HN 0.633 nan 8.310 nan 0.000 0.516 123 L N 4.885 126.090 121.223 -0.030 0.000 2.453 123 L HA 0.380 4.721 4.340 0.000 0.000 0.261 123 L C -1.867 174.994 176.870 -0.015 0.000 1.179 123 L CA -2.012 52.821 54.840 -0.013 0.000 0.813 123 L CB 0.261 42.322 42.059 0.004 0.000 1.110 123 L HN 0.534 nan 8.230 nan 0.000 0.466 124 P HA 0.220 nan 4.420 nan 0.000 0.279 124 P C -0.991 176.306 177.300 -0.005 0.000 1.239 124 P CA -0.352 62.742 63.100 -0.009 0.000 0.789 124 P CB 0.706 32.405 31.700 -0.002 0.000 0.933 128 c N 2.138 120.730 118.600 -0.013 0.000 2.676 128 c HA 0.747 5.317 4.570 0.000 0.000 0.416 128 c C 1.509 175.588 174.090 -0.019 0.000 1.299 128 c CA 0.191 56.512 56.329 -0.013 0.000 2.048 128 c CB -0.508 41.994 42.510 -0.014 0.000 2.713 128 c HN 1.117 nan 8.230 nan 0.000 0.624 129 A N 2.230 125.035 122.820 -0.024 0.000 2.388 129 A HA 0.596 4.916 4.320 0.000 0.000 0.257 129 A C 0.499 178.063 177.584 -0.033 0.000 1.095 129 A CA 0.133 52.151 52.037 -0.032 0.000 0.791 129 A CB 0.128 19.102 19.000 -0.045 0.000 1.029 129 A HN 1.279 nan 8.150 nan 0.000 0.489 133 G N 0.663 109.424 108.800 -0.065 0.000 2.217 133 G HA2 -0.096 3.864 3.960 0.000 0.000 0.246 133 G HA3 -0.096 3.864 3.960 0.000 0.000 0.246 133 G C 0.514 175.378 174.900 -0.061 0.000 0.990 133 G CA 0.627 45.691 45.100 -0.061 0.000 0.627 133 G HN 1.719 nan 8.290 nan 0.000 0.522 134 T N 1.272 115.788 114.554 -0.063 0.000 2.916 134 T HA 0.405 4.755 4.350 0.000 0.000 0.303 134 T C 0.317 174.975 174.700 -0.070 0.000 1.025 134 T CA 0.608 62.673 62.100 -0.057 0.000 1.142 134 T CB 1.635 70.470 68.868 -0.055 0.000 0.947 134 T HN 0.489 nan 8.240 nan 0.000 0.544 135 E N 1.554 121.724 120.200 -0.051 0.000 2.283 135 E HA 0.379 4.729 4.350 0.000 0.000 0.278 135 E C -0.895 175.677 176.600 -0.046 0.000 1.027 135 E CA -0.708 55.663 56.400 -0.048 0.000 0.843 135 E CB 0.442 30.134 29.700 -0.015 0.000 1.062 135 E HN 0.655 nan 8.360 nan 0.000 0.401 136 c N 3.431 121.996 118.600 -0.058 0.000 2.848 136 c HA 0.548 5.118 4.570 0.000 0.000 0.317 136 c C -1.009 173.069 174.090 -0.020 0.000 1.260 136 c CA -0.951 55.345 56.329 -0.056 0.000 1.656 136 c CB 1.074 43.516 42.510 -0.114 0.000 2.174 136 c HN 0.745 nan 8.230 nan 0.000 0.479 137 L N 2.301 123.524 121.223 0.000 0.000 2.305 137 L HA 0.709 5.049 4.340 0.000 0.000 0.284 137 L C -0.768 176.113 176.870 0.018 0.000 1.013 137 L CA -0.071 54.788 54.840 0.032 0.000 0.819 137 L CB 0.458 42.560 42.059 0.072 0.000 1.227 137 L HN 0.569 nan 8.230 nan 0.000 0.417 138 I N 4.056 124.627 120.570 0.001 0.000 2.441 138 I HA 0.663 4.833 4.170 0.000 0.000 0.295 138 I C -0.199 175.897 176.117 -0.035 0.000 0.994 138 I CA -0.367 60.936 61.300 0.005 0.000 1.144 138 I CB 1.907 39.920 38.000 0.022 0.000 1.314 138 I HN 0.725 nan 8.210 nan 0.000 0.445 139 S N 3.101 118.779 115.700 -0.037 0.000 2.588 139 S HA 1.006 5.476 4.470 0.000 0.000 0.275 139 S C -0.524 173.976 174.600 -0.167 0.000 1.130 139 S CA -0.696 57.410 58.200 -0.157 0.000 0.855 139 S CB 2.444 65.513 63.200 -0.218 0.000 1.116 139 S HN 1.161 nan 8.310 nan 0.000 0.472 140 G N -0.300 108.305 108.800 -0.324 0.000 2.313 140 G HA2 0.375 4.335 3.960 0.000 0.000 0.296 140 G HA3 0.375 4.335 3.960 0.000 0.000 0.296 140 G C -1.540 173.127 174.900 -0.389 0.000 1.356 140 G CA -0.812 44.106 45.100 -0.303 0.000 0.833 140 G HN 0.650 nan 8.290 nan 0.000 0.552 141 W N 1.318 122.583 121.300 -0.059 0.000 3.015 141 W HA 0.427 5.087 4.660 0.000 0.000 0.429 141 W C 0.961 177.503 176.519 0.040 0.000 0.976 141 W CA -0.135 57.136 57.345 -0.123 0.000 2.086 141 W CB 0.873 30.080 29.460 -0.421 0.000 1.125 141 W HN 0.796 nan 8.180 nan 0.000 0.721 142 G N 1.055 110.008 108.800 0.256 0.000 2.588 142 G HA2 -0.025 3.935 3.960 0.000 0.000 0.281 142 G HA3 -0.025 3.935 3.960 0.000 0.000 0.281 142 G C 0.000 174.942 174.900 0.069 0.000 1.236 142 G CA -0.475 44.799 45.100 0.291 0.000 0.969 142 G HN -0.063 nan 8.290 nan 0.000 0.504 143 N N -0.639 117.990 118.700 -0.119 0.000 2.356 143 N HA -0.024 4.716 4.740 0.000 0.000 0.252 143 N C 1.506 176.880 175.510 -0.227 0.000 1.241 143 N CA 0.802 53.531 53.050 -0.535 0.000 0.861 143 N CB 0.924 39.126 38.487 -0.475 0.000 1.075 143 N HN 0.483 nan 8.380 nan 0.000 0.461 144 T N -0.452 113.966 114.554 -0.226 0.000 3.069 144 T HA 0.248 4.598 4.350 0.000 0.000 0.252 144 T C 0.373 175.022 174.700 -0.085 0.000 1.053 144 T CA 0.144 62.177 62.100 -0.112 0.000 0.964 144 T CB 0.127 68.945 68.868 -0.083 0.000 1.005 144 T HN 0.323 nan 8.240 nan 0.000 0.532 145 K N 1.180 121.517 120.400 -0.105 0.000 2.259 145 K HA 0.468 4.788 4.320 0.000 0.000 0.249 145 K C 0.806 177.386 176.600 -0.032 0.000 0.942 145 K CA -0.294 55.959 56.287 -0.056 0.000 0.816 145 K CB 1.924 34.392 32.500 -0.055 0.000 1.155 145 K HN 0.117 nan 8.250 nan 0.000 0.428 146 S N -0.152 115.545 115.700 -0.006 0.000 2.470 146 S HA 0.018 4.488 4.470 0.000 0.000 0.225 146 S C 0.834 175.448 174.600 0.023 0.000 1.006 146 S CA 0.187 58.397 58.200 0.016 0.000 0.934 146 S CB 0.066 63.280 63.200 0.024 0.000 0.778 146 S HN 0.605 nan 8.310 nan 0.000 0.517 147 S N -0.033 115.675 115.700 0.014 0.000 2.707 147 S HA 0.714 5.184 4.470 0.000 0.000 0.303 147 S C 0.276 174.885 174.600 0.015 0.000 1.132 147 S CA -0.375 57.838 58.200 0.021 0.000 1.046 147 S CB 0.779 63.992 63.200 0.022 0.000 1.004 147 S HN 1.485 nan 8.310 nan 0.000 0.483 148 G N 1.232 110.046 108.800 0.024 0.000 2.549 148 G HA2 0.307 4.267 3.960 0.000 0.000 0.404 148 G HA3 0.307 4.267 3.960 0.000 0.000 0.404 148 G C -0.459 174.449 174.900 0.015 0.000 1.292 148 G CA -0.220 44.895 45.100 0.026 0.000 0.935 148 G HN 1.466 nan 8.290 nan 0.000 0.512 149 S N -0.626 115.087 115.700 0.023 0.000 2.614 149 S HA 0.779 5.249 4.470 0.000 0.000 0.288 149 S C -0.399 174.183 174.600 -0.030 0.000 1.137 149 S CA 0.336 58.535 58.200 -0.002 0.000 0.992 149 S CB 1.644 64.965 63.200 0.202 0.000 1.026 149 S HN 1.833 nan 8.310 nan 0.000 0.486 150 S N 3.338 118.917 115.700 -0.201 0.000 2.737 150 S HA 0.532 5.002 4.470 0.000 0.000 0.269 150 S C -1.795 172.647 174.600 -0.264 0.000 1.150 150 S CA -0.485 57.650 58.200 -0.109 0.000 1.077 150 S CB 0.214 63.380 63.200 -0.057 0.000 1.075 150 S HN 0.550 nan 8.310 nan 0.000 0.476 151 Y N 5.009 125.341 120.300 0.053 0.000 2.341 151 Y HA 0.482 5.032 4.550 0.000 0.000 0.340 151 Y C -1.513 174.421 175.900 0.057 0.000 0.997 151 Y CA -1.415 56.725 58.100 0.066 0.000 1.149 151 Y CB 0.993 39.499 38.460 0.076 0.000 1.171 151 Y HN 0.538 nan 8.280 nan 0.000 0.494 152 P HA 0.260 nan 4.420 nan 0.000 0.281 152 P C -0.083 177.307 177.300 0.150 0.000 1.264 152 P CA -0.459 62.709 63.100 0.113 0.000 0.824 152 P CB 2.059 33.800 31.700 0.067 0.000 1.092 153 S N -0.334 115.423 115.700 0.095 0.000 2.406 153 S HA 0.104 4.575 4.470 0.000 0.000 0.224 153 S C 1.019 175.690 174.600 0.118 0.000 1.030 153 S CA 0.285 58.524 58.200 0.066 0.000 0.958 153 S CB -0.293 62.917 63.200 0.016 0.000 0.811 153 S HN 0.344 nan 8.310 nan 0.000 0.489 154 L N 2.308 123.557 121.223 0.043 0.000 2.334 154 L HA 0.407 4.747 4.340 0.000 0.000 0.277 154 L C -0.255 176.528 176.870 -0.145 0.000 1.075 154 L CA -0.842 53.921 54.840 -0.130 0.000 0.804 154 L CB 0.577 42.518 42.059 -0.197 0.000 1.174 154 L HN 0.159 nan 8.230 nan 0.000 0.438 155 L N 3.453 124.481 121.223 -0.326 0.000 2.540 155 L HA 0.010 4.350 4.340 0.000 0.000 0.276 155 L C 0.026 176.641 176.870 -0.426 0.000 1.212 155 L CA 0.747 55.138 54.840 -0.749 0.000 0.893 155 L CB 0.117 41.785 42.059 -0.653 0.000 1.138 155 L HN 0.509 nan 8.230 nan 0.000 0.491 156 Q N 4.152 123.667 119.800 -0.475 0.000 2.266 156 Q HA 0.434 4.774 4.340 0.000 0.000 0.261 156 Q C -0.936 174.819 176.000 -0.408 0.000 0.985 156 Q CA -0.390 55.201 55.803 -0.353 0.000 0.873 156 Q CB 1.915 30.506 28.738 -0.244 0.000 1.306 156 Q HN 0.697 nan 8.270 nan 0.000 0.447 157 c N 1.828 120.098 118.600 -0.551 0.000 2.561 157 c HA 0.794 5.364 4.570 0.000 0.000 0.319 157 c C -0.776 172.977 174.090 -0.560 0.000 1.198 157 c CA -0.615 55.341 56.329 -0.620 0.000 1.665 157 c CB 1.477 43.461 42.510 -0.877 0.000 2.258 157 c HN 0.756 nan 8.230 nan 0.000 0.493 158 L N 2.909 124.004 121.223 -0.214 0.000 2.543 158 L HA 0.476 4.816 4.340 0.000 0.000 0.265 158 L C -1.021 175.912 176.870 0.105 0.000 0.945 158 L CA -0.190 54.658 54.840 0.013 0.000 0.869 158 L CB 1.165 43.250 42.059 0.043 0.000 1.294 158 L HN 0.590 nan 8.230 nan 0.000 0.405 159 K N 4.064 124.587 120.400 0.204 0.000 2.227 159 K HA 0.864 5.184 4.320 0.000 0.000 0.280 159 K C -0.861 175.872 176.600 0.222 0.000 1.041 159 K CA -0.372 56.020 56.287 0.174 0.000 0.905 159 K CB 1.674 34.279 32.500 0.175 0.000 1.068 159 K HN 0.739 nan 8.250 nan 0.000 0.470 160 A N 4.446 127.310 122.820 0.073 0.000 2.589 160 A HA 0.587 4.907 4.320 0.000 0.000 0.296 160 A C -2.858 174.591 177.584 -0.224 0.000 1.062 160 A CA -1.334 50.638 52.037 -0.109 0.000 0.686 160 A CB 1.859 20.790 19.000 -0.115 0.000 1.282 160 A HN 0.410 nan 8.150 nan 0.000 0.404 161 P HA 0.488 nan 4.420 nan 0.000 0.285 161 P C -0.449 176.698 177.300 -0.255 0.000 1.269 161 P CA -0.417 62.531 63.100 -0.255 0.000 0.844 161 P CB 1.414 32.974 31.700 -0.234 0.000 1.094 162 V N 2.892 122.696 119.914 -0.183 0.000 2.585 162 V HA 0.027 4.147 4.120 0.000 0.000 0.296 162 V C 0.935 176.952 176.094 -0.128 0.000 1.035 162 V CA 0.257 62.464 62.300 -0.154 0.000 1.084 162 V CB -0.339 31.415 31.823 -0.115 0.000 0.953 162 V HN 0.332 nan 8.190 nan 0.000 0.483 163 L N 4.257 125.414 121.223 -0.110 0.000 2.375 163 L HA 0.503 4.843 4.340 0.000 0.000 0.268 163 L C 0.789 177.628 176.870 -0.052 0.000 1.058 163 L CA -0.368 54.422 54.840 -0.083 0.000 0.803 163 L CB 1.708 43.722 42.059 -0.075 0.000 1.212 163 L HN 0.790 nan 8.230 nan 0.000 0.451 164 S N -1.301 114.375 115.700 -0.040 0.000 2.600 164 S HA 0.007 4.477 4.470 0.000 0.000 0.265 164 S C 0.546 175.137 174.600 -0.015 0.000 1.325 164 S CA -0.489 57.695 58.200 -0.026 0.000 1.002 164 S CB 1.239 64.426 63.200 -0.021 0.000 0.921 164 S HN 0.732 nan 8.310 nan 0.000 0.554 165 D N 1.182 121.578 120.400 -0.008 0.000 2.149 165 D HA -0.159 4.481 4.640 0.000 0.000 0.198 165 D C 2.165 178.470 176.300 0.009 0.000 0.990 165 D CA 2.011 56.014 54.000 0.004 0.000 0.839 165 D CB -0.415 40.388 40.800 0.005 0.000 0.948 165 D HN 0.651 nan 8.370 nan 0.000 0.460 166 S N -0.610 115.092 115.700 0.002 0.000 2.383 166 S HA -0.198 4.272 4.470 0.000 0.000 0.227 166 S C 2.172 176.772 174.600 0.000 0.000 1.026 166 S CA 1.505 59.708 58.200 0.003 0.000 0.981 166 S CB -0.889 62.311 63.200 -0.001 0.000 0.818 166 S HN 0.347 nan 8.310 nan 0.000 0.472 167 S N 0.749 116.444 115.700 -0.008 0.000 2.383 167 S HA -0.132 4.338 4.470 0.000 0.000 0.227 167 S C 2.113 176.705 174.600 -0.013 0.000 1.026 167 S CA 0.849 59.038 58.200 -0.017 0.000 0.981 167 S CB -1.344 61.841 63.200 -0.025 0.000 0.818 167 S HN 0.668 nan 8.310 nan 0.000 0.472 168 c N 2.038 120.643 118.600 0.008 0.000 2.436 168 c HA 0.059 4.629 4.570 0.000 0.000 0.277 168 c C 2.773 176.909 174.090 0.077 0.000 1.241 168 c CA 1.244 57.600 56.329 0.045 0.000 1.721 168 c CB -1.197 41.336 42.510 0.039 0.000 2.043 168 c HN 0.667 nan 8.230 nan 0.000 0.472 169 K N 0.054 120.488 120.400 0.056 0.000 2.217 169 K HA -0.092 4.228 4.320 0.000 0.000 0.202 169 K C 2.319 178.948 176.600 0.047 0.000 1.051 169 K CA 1.328 57.659 56.287 0.073 0.000 0.952 169 K CB -0.294 32.239 32.500 0.054 0.000 0.736 169 K HN 0.481 nan 8.250 nan 0.000 0.453 170 S N 0.394 116.100 115.700 0.010 0.000 2.406 170 S HA -0.070 4.400 4.470 0.000 0.000 0.228 170 S C 1.851 176.409 174.600 -0.071 0.000 1.020 170 S CA 1.180 59.369 58.200 -0.018 0.000 0.965 170 S CB -0.012 63.175 63.200 -0.021 0.000 0.798 170 S HN 0.160 nan 8.310 nan 0.000 0.488 171 S N -0.287 115.337 115.700 -0.127 0.000 2.406 171 S HA 0.109 4.579 4.470 0.000 0.000 0.228 171 S C -0.200 174.079 174.600 -0.534 0.000 1.020 171 S CA 0.625 58.609 58.200 -0.359 0.000 0.965 171 S CB -0.146 62.762 63.200 -0.487 0.000 0.798 171 S HN 0.645 nan 8.310 nan 0.000 0.488 172 Y N 1.156 121.409 120.300 -0.078 0.000 2.511 172 Y HA 0.363 4.913 4.550 0.000 0.000 0.356 172 Y C -2.843 173.088 175.900 0.051 0.000 1.002 172 Y CA -3.223 54.848 58.100 -0.048 0.000 1.127 172 Y CB 0.304 38.738 38.460 -0.042 0.000 1.137 172 Y HN 0.039 nan 8.280 nan 0.000 0.652 173 P HA 0.097 nan 4.420 nan 0.000 0.268 173 P C 1.110 178.493 177.300 0.138 0.000 1.204 173 P CA 1.242 64.413 63.100 0.117 0.000 0.768 173 P CB 1.052 32.799 31.700 0.078 0.000 0.842 174 G N 3.151 112.017 108.800 0.110 0.000 2.196 174 G HA2 -0.340 3.620 3.960 0.000 0.000 0.268 174 G HA3 -0.340 3.620 3.960 0.000 0.000 0.268 174 G C 0.762 175.724 174.900 0.104 0.000 0.975 174 G CA 0.517 45.671 45.100 0.090 0.000 0.648 174 G HN 0.589 nan 8.290 nan 0.000 0.538 175 Q N -0.957 118.942 119.800 0.165 0.000 2.317 175 Q HA 0.344 4.684 4.340 0.000 0.000 0.220 175 Q C 0.658 176.789 176.000 0.218 0.000 0.873 175 Q CA -0.009 55.901 55.803 0.178 0.000 0.936 175 Q CB 0.905 29.822 28.738 0.298 0.000 1.105 175 Q HN 0.495 nan 8.270 nan 0.000 0.520 176 I N 2.405 123.095 120.570 0.199 0.000 2.315 176 I HA 0.144 4.314 4.170 0.000 0.000 0.291 176 I C 0.806 176.991 176.117 0.115 0.000 1.006 176 I CA -0.045 61.361 61.300 0.176 0.000 1.265 176 I CB 0.732 38.816 38.000 0.140 0.000 1.387 176 I HN 0.062 nan 8.210 nan 0.000 0.475 177 T N 1.600 116.221 114.554 0.111 0.000 2.884 177 T HA 0.447 4.797 4.350 0.000 0.000 0.277 177 T C 1.325 176.061 174.700 0.060 0.000 0.976 177 T CA -0.245 61.898 62.100 0.071 0.000 0.956 177 T CB 1.410 70.316 68.868 0.062 0.000 1.113 177 T HN 0.665 nan 8.240 nan 0.000 0.554 178 G N 0.115 108.936 108.800 0.034 0.000 2.535 178 G HA2 -0.097 3.863 3.960 0.000 0.000 0.218 178 G HA3 -0.097 3.863 3.960 0.000 0.000 0.218 178 G C 0.977 175.886 174.900 0.017 0.000 1.122 178 G CA -0.009 45.101 45.100 0.016 0.000 0.769 178 G HN 0.728 nan 8.290 nan 0.000 0.549 179 N N 0.027 118.755 118.700 0.047 0.000 2.251 179 N HA 0.253 4.993 4.740 0.000 0.000 0.217 179 N C -0.019 175.580 175.510 0.149 0.000 1.124 179 N CA 0.184 53.290 53.050 0.094 0.000 0.843 179 N CB 0.569 39.146 38.487 0.150 0.000 1.024 179 N HN 0.308 nan 8.380 nan 0.000 0.501 180 M N 0.948 120.614 119.600 0.110 0.000 2.457 180 M HA 0.528 5.009 4.480 0.000 0.000 0.300 180 M C -0.774 175.567 176.300 0.069 0.000 1.141 180 M CA -0.785 54.580 55.300 0.109 0.000 0.901 180 M CB 2.960 35.634 32.600 0.123 0.000 1.687 180 M HN -0.093 nan 8.290 nan 0.000 0.449 181 I N -1.711 118.900 120.570 0.068 0.000 2.828 181 I HA 0.699 4.869 4.170 0.000 0.000 0.302 181 I C -1.238 174.916 176.117 0.062 0.000 1.101 181 I CA -0.754 60.572 61.300 0.044 0.000 1.031 181 I CB 2.134 40.150 38.000 0.026 0.000 1.231 181 I HN 0.577 nan 8.210 nan 0.000 0.427 182 c N 3.865 122.481 118.600 0.027 0.000 2.319 182 c HA 0.712 5.282 4.570 0.000 0.000 0.335 182 c C 0.195 174.282 174.090 -0.005 0.000 1.274 182 c CA -0.353 56.004 56.329 0.046 0.000 1.806 182 c CB 0.925 43.449 42.510 0.023 0.000 2.329 182 c HN 0.553 nan 8.230 nan 0.000 0.524 183 V N 4.326 124.248 119.914 0.014 0.000 2.385 183 V HA 0.330 4.450 4.120 0.000 0.000 0.277 183 V C -0.840 175.193 176.094 -0.102 0.000 1.012 183 V CA -0.207 61.977 62.300 -0.194 0.000 0.832 183 V CB 0.160 31.638 31.823 -0.575 0.000 1.028 183 V HN 0.714 nan 8.190 nan 0.000 0.436 184 F N 3.884 123.844 119.950 0.018 0.000 2.404 184 F HA 0.460 4.987 4.527 0.000 0.000 0.354 184 F C 1.211 177.011 175.800 0.001 0.000 1.122 184 F CA -0.577 57.427 58.000 0.007 0.000 1.080 184 F CB 1.588 40.594 39.000 0.010 0.000 1.131 184 F HN 0.288 nan 8.300 nan 0.000 0.471 185 L N 2.525 123.821 121.223 0.121 0.000 2.275 185 L HA -0.119 4.221 4.340 0.000 0.000 0.215 185 L C 2.265 179.178 176.870 0.071 0.000 1.119 185 L CA 0.738 55.614 54.840 0.060 0.000 0.790 185 L CB -0.332 41.737 42.059 0.017 0.000 0.919 185 L HN 0.644 nan 8.230 nan 0.000 0.443 186 E N 0.979 121.246 120.200 0.112 0.000 2.482 186 E HA 0.048 4.398 4.350 0.000 0.000 0.196 186 E C 0.789 177.424 176.600 0.059 0.000 1.047 186 E CA 0.716 57.157 56.400 0.068 0.000 0.869 186 E CB -0.025 29.710 29.700 0.059 0.000 0.836 186 E HN 0.270 nan 8.360 nan 0.000 0.520 187 G N 2.024 110.881 108.800 0.095 0.000 3.439 187 G HA2 -0.221 3.739 3.960 0.000 0.000 0.684 187 G HA3 -0.221 3.739 3.960 0.000 0.000 0.684 187 G C -0.704 174.215 174.900 0.032 0.000 1.005 187 G CA -0.203 44.939 45.100 0.071 0.000 0.837 187 G HN 0.198 nan 8.290 nan 0.000 0.470 188 K N 0.565 120.961 120.400 -0.007 0.000 7.156 188 K HA -0.040 4.280 4.320 0.000 0.000 0.723 188 K C -0.326 176.385 176.600 0.184 0.000 2.501 188 K CA 1.598 57.905 56.287 0.035 0.000 1.807 188 K CB -0.141 32.284 32.500 -0.124 0.000 1.947 188 K HN 1.135 nan 8.250 nan 0.000 0.300 189 D N -0.026 120.460 120.400 0.144 0.000 2.725 189 D HA 0.299 4.939 4.640 0.000 0.000 0.292 189 D C -0.921 175.459 176.300 0.133 0.000 1.288 189 D CA 0.213 54.314 54.000 0.168 0.000 0.784 189 D CB 1.156 42.042 40.800 0.144 0.000 1.308 189 D HN 0.346 nan 8.370 nan 0.000 0.429 190 S N -0.476 115.317 115.700 0.155 0.000 2.686 190 S HA 0.777 5.247 4.470 0.000 0.000 0.270 190 S C 0.089 174.740 174.600 0.086 0.000 1.194 190 S CA -0.387 57.885 58.200 0.119 0.000 0.990 190 S CB 1.351 64.646 63.200 0.158 0.000 1.029 190 S HN 0.768 nan 8.310 nan 0.000 0.560 191 c N -0.762 117.891 118.600 0.089 0.000 3.293 191 c HA 0.513 5.083 4.570 0.000 0.000 0.362 191 c C -1.425 172.752 174.090 0.145 0.000 1.539 191 c CA -0.491 55.896 56.329 0.096 0.000 1.201 191 c CB 0.647 43.194 42.510 0.061 0.000 1.770 191 c HN 1.010 nan 8.230 nan 0.000 0.440 192 Q N 0.684 120.590 119.800 0.176 0.000 2.283 192 Q HA 0.411 4.751 4.340 0.000 0.000 0.301 192 Q C 1.015 177.225 176.000 0.349 0.000 1.063 192 Q CA 2.243 58.196 55.803 0.249 0.000 0.952 192 Q CB 0.161 29.061 28.738 0.271 0.000 1.166 192 Q HN 1.610 nan 8.270 nan 0.000 0.381 193 G N 2.601 111.595 108.800 0.322 0.000 2.213 193 G HA2 -0.231 3.729 3.960 0.000 0.000 0.236 193 G HA3 -0.231 3.729 3.960 0.000 0.000 0.236 193 G C 0.455 175.586 174.900 0.386 0.000 0.991 193 G CA 0.174 45.507 45.100 0.389 0.000 0.629 193 G HN 0.635 nan 8.290 nan 0.000 0.517 194 D N 0.737 121.300 120.400 0.272 0.000 2.367 194 D HA 0.211 4.851 4.640 0.000 0.000 0.207 194 D C 1.321 177.727 176.300 0.177 0.000 1.034 194 D CA 0.563 54.694 54.000 0.218 0.000 0.861 194 D CB 0.211 41.105 40.800 0.156 0.000 0.943 194 D HN 0.317 nan 8.370 nan 0.000 0.515 195 S N -0.498 115.307 115.700 0.176 0.000 2.558 195 S HA 0.267 4.737 4.470 0.000 0.000 0.293 195 S C 1.514 176.142 174.600 0.047 0.000 1.292 195 S CA 0.998 59.290 58.200 0.153 0.000 1.063 195 S CB 0.756 64.124 63.200 0.280 0.000 0.831 195 S HN 0.494 nan 8.310 nan 0.000 0.499 196 G N 2.403 111.217 108.800 0.024 0.000 2.225 196 G HA2 -0.193 3.767 3.960 0.000 0.000 0.254 196 G HA3 -0.193 3.767 3.960 0.000 0.000 0.254 196 G C 0.430 175.369 174.900 0.065 0.000 0.988 196 G CA 0.007 45.103 45.100 -0.007 0.000 0.625 196 G HN 1.123 nan 8.290 nan 0.000 0.527 197 G N 0.644 109.509 108.800 0.108 0.000 2.599 197 G HA2 0.609 4.569 3.960 0.000 0.000 0.264 197 G HA3 0.609 4.569 3.960 0.000 0.000 0.264 197 G C -2.069 172.922 174.900 0.153 0.000 1.200 197 G CA -0.334 44.847 45.100 0.136 0.000 0.896 197 G HN 0.326 nan 8.290 nan 0.000 0.536 198 P HA 0.337 nan 4.420 nan 0.000 0.286 198 P C -0.757 176.611 177.300 0.113 0.000 1.261 198 P CA -0.489 62.701 63.100 0.150 0.000 0.821 198 P CB 1.907 33.753 31.700 0.244 0.000 1.013 199 V N 3.750 123.693 119.914 0.048 0.000 2.326 199 V HA 0.228 4.348 4.120 0.000 0.000 0.281 199 V C 0.184 176.244 176.094 -0.057 0.000 1.015 199 V CA -0.627 61.645 62.300 -0.047 0.000 0.823 199 V CB 1.649 33.359 31.823 -0.189 0.000 1.009 199 V HN 0.261 nan 8.190 nan 0.000 0.436 200 V N 4.324 124.212 119.914 -0.043 0.000 2.384 200 V HA 0.454 4.574 4.120 0.000 0.000 0.287 200 V C -0.221 175.839 176.094 -0.056 0.000 1.020 200 V CA -0.334 61.918 62.300 -0.079 0.000 0.850 200 V CB 1.644 33.396 31.823 -0.119 0.000 0.987 200 V HN 0.978 nan 8.190 nan 0.000 0.436 201 c N 4.569 123.130 118.600 -0.066 0.000 2.364 201 c HA 0.502 5.072 4.570 0.000 0.000 0.324 201 c C 0.591 174.655 174.090 -0.043 0.000 1.234 201 c CA -1.172 55.126 56.329 -0.051 0.000 1.417 201 c CB 0.472 42.945 42.510 -0.061 0.000 2.101 201 c HN 0.949 nan 8.230 nan 0.000 0.466 202 N N 1.707 120.390 118.700 -0.028 0.000 2.727 202 N HA -0.183 4.557 4.740 0.000 0.000 0.249 202 N C 1.030 176.522 175.510 -0.030 0.000 1.048 202 N CA 1.825 54.861 53.050 -0.023 0.000 0.714 202 N CB -1.167 37.306 38.487 -0.024 0.000 0.959 202 N HN 1.696 nan 8.380 nan 0.000 0.544 203 G N -1.227 107.550 108.800 -0.037 0.000 2.168 203 G HA2 -0.344 3.616 3.960 0.000 0.000 0.257 203 G HA3 -0.344 3.616 3.960 0.000 0.000 0.257 203 G C 0.051 174.896 174.900 -0.091 0.000 0.997 203 G CA 1.142 46.208 45.100 -0.057 0.000 0.708 203 G HN 0.618 nan 8.290 nan 0.000 0.520 210 Q N 2.399 122.180 119.800 -0.033 0.000 2.350 210 Q HA 0.512 4.852 4.340 0.000 0.000 0.225 210 Q C 0.551 176.559 176.000 0.013 0.000 0.878 210 Q CA 0.794 56.589 55.803 -0.012 0.000 0.935 210 Q CB 1.910 30.623 28.738 -0.042 0.000 1.099 210 Q HN 0.762 nan 8.270 nan 0.000 0.527 211 G N 0.241 109.047 108.800 0.011 0.000 2.672 211 G HA2 0.677 4.637 3.960 0.000 0.000 0.292 211 G HA3 0.677 4.637 3.960 0.000 0.000 0.292 211 G C -1.327 173.659 174.900 0.144 0.000 1.375 211 G CA -0.548 44.596 45.100 0.075 0.000 0.890 211 G HN 0.014 nan 8.290 nan 0.000 0.476 212 I N 0.896 121.600 120.570 0.223 0.000 2.466 212 I HA 0.245 4.415 4.170 0.000 0.000 0.289 212 I C 0.069 176.341 176.117 0.259 0.000 1.026 212 I CA -1.056 60.365 61.300 0.202 0.000 1.078 212 I CB 2.297 40.363 38.000 0.111 0.000 1.249 212 I HN 0.138 nan 8.210 nan 0.000 0.429 213 V N 5.175 125.234 119.914 0.242 0.000 2.509 213 V HA -0.047 4.073 4.120 0.000 0.000 0.297 213 V C 0.832 176.934 176.094 0.012 0.000 1.014 213 V CA 0.865 63.185 62.300 0.034 0.000 1.127 213 V CB 0.778 32.667 31.823 0.110 0.000 0.925 213 V HN 0.987 nan 8.190 nan 0.000 0.480 214 S N 4.836 120.460 115.700 -0.127 0.000 3.526 214 S HA 0.365 4.835 4.470 0.000 0.000 0.222 214 S C -0.119 174.595 174.600 0.191 0.000 1.001 214 S CA 0.034 58.338 58.200 0.174 0.000 0.831 214 S CB 0.574 63.899 63.200 0.208 0.000 0.941 214 S HN 0.882 nan 8.310 nan 0.000 0.585 215 W N 0.143 121.332 121.300 -0.185 0.000 2.923 215 W HA 0.660 5.320 4.660 0.000 0.000 0.373 215 W C -0.496 175.920 176.519 -0.172 0.000 1.205 215 W CA -0.499 56.754 57.345 -0.155 0.000 1.180 215 W CB 0.359 29.733 29.460 -0.144 0.000 1.477 215 W HN 0.603 nan 8.180 nan 0.000 0.581 216 G N -0.232 108.714 108.800 0.244 0.000 2.451 216 G HA2 0.492 4.452 3.960 0.000 0.000 0.292 216 G HA3 0.492 4.452 3.960 0.000 0.000 0.292 216 G C -2.344 172.917 174.900 0.602 0.000 1.427 216 G CA -0.859 44.320 45.100 0.132 0.000 0.792 216 G HN 0.413 nan 8.290 nan 0.000 0.498 220 c N 1.004 119.676 118.600 0.120 0.000 3.359 220 c HA 0.812 5.382 4.570 0.000 0.000 0.194 220 c C -0.506 173.636 174.090 0.086 0.000 1.659 220 c CA -0.674 55.715 56.329 0.100 0.000 1.338 220 c CB -0.829 41.727 42.510 0.077 0.000 2.109 220 c HN 0.603 nan 8.230 nan 0.000 0.518 221 Q N 0.111 119.959 119.800 0.080 0.000 2.920 221 Q HA 0.150 4.490 4.340 0.000 0.000 0.255 221 Q C -1.068 174.960 176.000 0.047 0.000 0.976 221 Q CA -0.429 55.413 55.803 0.065 0.000 0.862 221 Q CB 0.879 29.666 28.738 0.083 0.000 1.952 221 Q HN 0.563 nan 8.270 nan 0.000 0.489 222 K N 1.440 121.860 120.400 0.032 0.000 2.484 222 K HA 0.014 4.334 4.320 0.000 0.000 0.280 222 K C 0.469 177.061 176.600 -0.012 0.000 1.013 222 K CA 0.717 57.014 56.287 0.017 0.000 1.029 222 K CB 0.111 32.620 32.500 0.014 0.000 0.902 222 K HN 0.638 nan 8.250 nan 0.000 0.481 223 N N 2.142 120.825 118.700 -0.029 0.000 2.708 223 N HA -0.167 4.573 4.740 0.000 0.000 0.251 223 N C -1.462 173.930 175.510 -0.197 0.000 1.123 223 N CA 1.153 54.150 53.050 -0.089 0.000 0.739 223 N CB -0.288 38.147 38.487 -0.087 0.000 1.113 223 N HN 0.494 nan 8.380 nan 0.000 0.561 224 K N -0.068 120.247 120.400 -0.142 0.000 2.842 224 K HA 0.338 4.658 4.320 0.000 0.000 0.176 224 K C -2.546 174.058 176.600 0.007 0.000 1.080 224 K CA -1.240 54.911 56.287 -0.225 0.000 0.954 224 K CB 1.622 34.069 32.500 -0.088 0.000 1.203 224 K HN 0.230 nan 8.250 nan 0.000 0.611 225 P HA 0.084 nan 4.420 nan 0.000 0.275 225 P C 0.451 177.818 177.300 0.112 0.000 1.266 225 P CA -0.183 62.975 63.100 0.097 0.000 0.793 225 P CB 0.777 32.513 31.700 0.061 0.000 1.074 226 G N -0.621 108.235 108.800 0.095 0.000 2.527 226 G HA2 0.421 4.381 3.960 0.000 0.000 0.248 226 G HA3 0.421 4.381 3.960 0.000 0.000 0.248 226 G C -0.632 174.141 174.900 -0.212 0.000 1.231 226 G CA -0.369 44.675 45.100 -0.093 0.000 0.838 226 G HN 0.329 nan 8.290 nan 0.000 0.570 227 V N 1.624 121.094 119.914 -0.740 0.000 2.459 227 V HA 0.483 4.603 4.120 0.000 0.000 0.295 227 V C -0.991 174.663 176.094 -0.734 0.000 1.029 227 V CA -0.631 61.199 62.300 -0.783 0.000 0.874 227 V CB 1.035 31.888 31.823 -1.617 0.000 0.985 227 V HN 0.635 nan 8.190 nan 0.000 0.438 228 Y N 0.690 120.863 120.300 -0.211 0.000 2.462 228 Y HA 0.475 5.025 4.550 0.000 0.000 0.346 228 Y C 0.764 176.668 175.900 0.007 0.000 0.976 228 Y CA -0.814 57.247 58.100 -0.065 0.000 1.044 228 Y CB 2.018 40.449 38.460 -0.048 0.000 1.230 228 Y HN 0.559 nan 8.280 nan 0.000 0.455 229 T N 2.706 117.373 114.554 0.188 0.000 2.888 229 T HA 0.045 4.395 4.350 0.000 0.000 0.301 229 T C 0.052 174.870 174.700 0.198 0.000 1.001 229 T CA -0.388 61.817 62.100 0.175 0.000 1.147 229 T CB 0.169 69.096 68.868 0.098 0.000 0.931 229 T HN 0.381 nan 8.240 nan 0.000 0.541 230 K N 3.846 124.382 120.400 0.228 0.000 2.183 230 K HA 0.214 4.534 4.320 0.000 0.000 0.272 230 K C 0.994 177.749 176.600 0.259 0.000 1.113 230 K CA -0.335 56.062 56.287 0.184 0.000 0.949 230 K CB -0.076 32.494 32.500 0.118 0.000 1.365 230 K HN 0.385 nan 8.250 nan 0.000 0.420 231 V N 3.328 123.371 119.914 0.216 0.000 2.490 231 V HA -0.329 3.791 4.120 0.000 0.000 0.250 231 V C 2.288 178.511 176.094 0.215 0.000 1.061 231 V CA 1.874 64.330 62.300 0.261 0.000 1.064 231 V CB -0.885 31.027 31.823 0.150 0.000 0.670 231 V HN 1.004 nan 8.190 nan 0.000 0.461 232 c N 0.180 118.842 118.600 0.104 0.000 2.422 232 c HA -0.047 4.523 4.570 0.000 0.000 0.286 232 c C 2.156 176.244 174.090 -0.003 0.000 1.412 232 c CA 0.505 56.862 56.329 0.046 0.000 1.786 232 c CB -1.681 40.837 42.510 0.014 0.000 1.835 232 c HN 0.562 nan 8.230 nan 0.000 0.533 233 N N -0.131 118.516 118.700 -0.088 0.000 2.467 233 N HA 0.075 4.815 4.740 0.000 0.000 0.184 233 N C 0.523 175.762 175.510 -0.452 0.000 1.106 233 N CA 0.822 53.679 53.050 -0.321 0.000 0.892 233 N CB -0.312 37.830 38.487 -0.576 0.000 0.969 233 N HN 0.757 nan 8.380 nan 0.000 0.454 234 Y N -1.183 119.182 120.300 0.108 0.000 2.531 234 Y HA 0.269 4.819 4.550 0.000 0.000 0.249 234 Y C 1.738 177.768 175.900 0.217 0.000 1.168 234 Y CA -0.280 57.944 58.100 0.207 0.000 1.226 234 Y CB 0.232 38.835 38.460 0.239 0.000 1.177 234 Y HN -0.202 nan 8.280 nan 0.000 0.527 235 V N 0.344 120.381 119.914 0.205 0.000 2.343 235 V HA -0.313 3.807 4.120 0.000 0.000 0.247 235 V C 2.176 178.331 176.094 0.101 0.000 1.051 235 V CA 2.319 64.696 62.300 0.129 0.000 1.036 235 V CB -0.380 31.480 31.823 0.062 0.000 0.654 235 V HN 0.438 nan 8.190 nan 0.000 0.451 236 N N -0.931 117.835 118.700 0.111 0.000 2.142 236 N HA -0.222 4.518 4.740 0.000 0.000 0.186 236 N C 1.507 177.092 175.510 0.124 0.000 1.023 236 N CA 1.626 54.727 53.050 0.086 0.000 0.852 236 N CB -0.355 38.181 38.487 0.082 0.000 0.998 236 N HN 0.606 nan 8.380 nan 0.000 0.424 237 W N 1.024 122.368 121.300 0.073 0.000 2.338 237 W HA -0.021 4.639 4.660 0.000 0.000 0.304 237 W C 1.747 178.278 176.519 0.020 0.000 1.212 237 W CA 1.263 58.658 57.345 0.083 0.000 1.264 237 W CB -0.385 29.216 29.460 0.235 0.000 1.142 237 W HN 0.069 nan 8.180 nan 0.000 0.512 238 I N 0.306 120.829 120.570 -0.079 0.000 2.202 238 I HA -0.342 3.828 4.170 0.000 0.000 0.242 238 I C 2.723 178.572 176.117 -0.447 0.000 1.091 238 I CA 1.273 62.347 61.300 -0.376 0.000 1.368 238 I CB -0.727 37.217 38.000 -0.095 0.000 1.058 238 I HN 0.013 nan 8.210 nan 0.000 0.410 239 Q N 0.199 119.843 119.800 -0.261 0.000 2.061 239 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 239 Q C 2.230 178.063 176.000 -0.278 0.000 0.984 239 Q CA 1.712 57.368 55.803 -0.244 0.000 0.846 239 Q CB -0.344 28.316 28.738 -0.130 0.000 0.902 239 Q HN 0.432 nan 8.270 nan 0.000 0.421 240 Q N -0.165 119.482 119.800 -0.254 0.000 2.119 240 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 240 Q C 1.902 177.714 176.000 -0.314 0.000 0.972 240 Q CA 1.618 57.288 55.803 -0.223 0.000 0.847 240 Q CB -0.219 28.440 28.738 -0.133 0.000 0.903 240 Q HN 0.336 nan 8.270 nan 0.000 0.433 241 T N 0.380 114.613 114.554 -0.536 0.000 2.708 241 T HA -0.078 4.272 4.350 0.000 0.000 0.266 241 T C 1.702 176.124 174.700 -0.464 0.000 1.037 241 T CA 1.310 63.077 62.100 -0.555 0.000 1.146 241 T CB -0.207 68.094 68.868 -0.944 0.000 0.865 241 T HN 0.252 nan 8.240 nan 0.000 0.435 242 I N 1.396 121.572 120.570 -0.658 0.000 2.286 242 I HA -0.169 4.001 4.170 0.000 0.000 0.248 242 I C 2.879 178.831 176.117 -0.276 0.000 1.115 242 I CA 0.977 61.852 61.300 -0.707 0.000 1.392 242 I CB -0.461 36.970 38.000 -0.948 0.000 1.065 242 I HN 0.195 nan 8.210 nan 0.000 0.418 243 A N 0.634 123.317 122.820 -0.228 0.000 2.019 243 A HA -0.050 4.270 4.320 0.000 0.000 0.219 243 A C 2.318 179.864 177.584 -0.064 0.000 1.164 243 A CA 1.682 53.648 52.037 -0.118 0.000 0.644 243 A CB -0.503 18.432 19.000 -0.109 0.000 0.805 243 A HN 0.435 nan 8.150 nan 0.000 0.449 244 A N -1.133 121.644 122.820 -0.073 0.000 2.275 244 A HA 0.259 4.579 4.320 0.000 0.000 0.212 244 A C 0.702 178.303 177.584 0.030 0.000 1.201 244 A CA -0.133 51.891 52.037 -0.022 0.000 0.843 244 A CB -0.084 18.896 19.000 -0.034 0.000 0.873 244 A HN 0.513 nan 8.150 nan 0.000 0.492 245 N N 0.000 118.744 118.700 0.073 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.151 53.050 0.169 0.000 0.885 245 N CB 0.000 38.681 38.487 0.322 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667