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 1yf4_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcAAN SIPYQVSLNX XSGSHFcGGS LINSQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFINA AKIITHPNFN GNTLDNDIML IKLSSPATLN DATA SEQUENCE SRVATVSLPR XScAAXAGTE cLISGWGNTK SSGSSYPSLL 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 0.000 176.098 176.117 -0.032 0.000 1.063 16 I CA 0.000 61.283 61.300 -0.029 0.000 1.566 16 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 17 V N 4.081 123.993 119.914 -0.002 0.000 2.439 17 V HA 0.693 4.815 4.120 0.003 0.000 0.282 17 V C 1.208 177.311 176.094 0.015 0.000 1.039 17 V CA 0.457 62.756 62.300 -0.002 0.000 0.913 17 V CB 1.271 33.099 31.823 0.009 0.000 0.983 17 V HN 1.129 nan 8.190 nan 0.000 0.460 18 G N 3.375 112.178 108.800 0.005 0.000 2.176 18 G HA2 -0.135 3.827 3.960 0.003 0.000 0.252 18 G HA3 -0.135 3.827 3.960 0.003 0.000 0.252 18 G C 0.438 175.360 174.900 0.036 0.000 1.024 18 G CA 0.234 45.341 45.100 0.013 0.000 0.755 18 G HN 1.314 nan 8.290 nan 0.000 0.507 19 G N -0.819 107.993 108.800 0.020 0.000 2.736 19 G HA2 0.896 4.858 3.960 0.003 0.000 0.229 19 G HA3 0.896 4.858 3.960 0.003 0.000 0.229 19 G C -0.379 174.566 174.900 0.076 0.000 1.380 19 G CA -0.435 44.675 45.100 0.016 0.000 1.040 19 G HN 1.260 nan 8.290 nan 0.000 0.568 20 Y N -3.052 117.239 120.300 -0.015 0.000 2.609 20 Y HA 0.689 5.240 4.550 0.002 0.000 0.342 20 Y C -0.128 175.758 175.900 -0.023 0.000 1.058 20 Y CA -1.419 56.672 58.100 -0.016 0.000 1.055 20 Y CB 0.620 39.075 38.460 -0.008 0.000 1.292 20 Y HN 0.405 nan 8.280 nan 0.000 0.476 21 T N 2.550 117.170 114.554 0.111 0.000 2.799 21 T HA 0.191 4.543 4.350 0.003 0.000 0.296 21 T C -0.057 174.713 174.700 0.117 0.000 0.947 21 T CA -0.254 61.865 62.100 0.032 0.000 1.141 21 T CB -0.548 68.356 68.868 0.059 0.000 0.891 21 T HN 0.766 nan 8.240 nan 0.000 0.533 22 c N 3.313 121.906 118.600 -0.011 0.000 2.703 22 c HA 0.497 5.069 4.570 0.003 0.000 0.411 22 c C 1.525 175.729 174.090 0.191 0.000 1.290 22 c CA -1.142 55.227 56.329 0.066 0.000 2.054 22 c CB -0.797 41.685 42.510 -0.048 0.000 2.732 22 c HN 1.003 nan 8.230 nan 0.000 0.650 23 A N 2.429 125.333 122.820 0.139 0.000 2.498 23 A HA 0.480 4.802 4.320 0.003 0.000 0.239 23 A C 0.742 178.277 177.584 -0.082 0.000 1.068 23 A CA 0.207 52.283 52.037 0.065 0.000 0.766 23 A CB -0.068 18.956 19.000 0.039 0.000 1.003 23 A HN 1.659 nan 8.150 nan 0.000 0.497 24 A N 3.643 126.326 122.820 -0.228 0.000 2.572 24 A HA 0.233 4.555 4.320 0.003 0.000 0.256 24 A C 0.784 178.105 177.584 -0.438 0.000 1.041 24 A CA 0.443 52.052 52.037 -0.714 0.000 0.790 24 A CB -0.687 18.082 19.000 -0.385 0.000 0.947 24 A HN 1.233 nan 8.150 nan 0.000 0.518 25 N N 1.288 119.701 118.700 -0.478 0.000 2.688 25 N HA -0.186 4.556 4.740 0.003 0.000 0.258 25 N C 0.686 176.113 175.510 -0.138 0.000 1.016 25 N CA 1.271 54.198 53.050 -0.205 0.000 0.747 25 N CB -1.354 37.049 38.487 -0.140 0.000 0.895 25 N HN 1.121 nan 8.380 nan 0.000 0.543 26 S N -1.515 114.108 115.700 -0.129 0.000 2.539 26 S HA 0.346 4.818 4.470 0.003 0.000 0.221 26 S C 0.598 175.128 174.600 -0.118 0.000 0.987 26 S CA -0.379 57.774 58.200 -0.078 0.000 0.929 26 S CB 0.404 63.585 63.200 -0.031 0.000 0.832 26 S HN 0.374 nan 8.310 nan 0.000 0.492 27 I N 2.513 122.949 120.570 -0.224 0.000 2.926 27 I HA 0.289 4.461 4.170 0.003 0.000 0.295 27 I C -2.102 173.700 176.117 -0.526 0.000 1.463 27 I CA -1.825 59.164 61.300 -0.518 0.000 0.892 27 I CB 1.785 39.490 38.000 -0.491 0.000 1.874 27 I HN 0.000 nan 8.210 nan 0.000 0.620 28 P HA -0.165 nan 4.420 nan 0.000 0.228 28 P C 0.898 178.155 177.300 -0.073 0.000 1.151 28 P CA 1.299 64.320 63.100 -0.130 0.000 0.770 28 P CB -0.106 31.581 31.700 -0.021 0.000 0.786 29 Y N -1.383 118.945 120.300 0.046 0.000 2.466 29 Y HA 0.406 4.958 4.550 0.003 0.000 0.272 29 Y C 1.136 177.077 175.900 0.068 0.000 1.169 29 Y CA -1.228 56.905 58.100 0.055 0.000 1.285 29 Y CB -1.289 37.197 38.460 0.043 0.000 1.078 29 Y HN -0.137 nan 8.280 nan 0.000 0.523 30 Q N 2.621 122.335 119.800 -0.144 0.000 2.314 30 Q HA 0.463 4.805 4.340 0.003 0.000 0.258 30 Q C -0.497 175.601 176.000 0.163 0.000 0.954 30 Q CA -0.431 55.380 55.803 0.014 0.000 0.890 30 Q CB 1.421 30.064 28.738 -0.157 0.000 1.210 30 Q HN 0.344 nan 8.270 nan 0.000 0.410 31 V N 0.500 120.548 119.914 0.224 0.000 3.001 31 V HA 0.852 4.974 4.120 0.003 0.000 0.314 31 V C -0.924 175.350 176.094 0.300 0.000 1.099 31 V CA -0.666 61.772 62.300 0.229 0.000 0.989 31 V CB 2.097 34.002 31.823 0.137 0.000 1.040 31 V HN 0.737 nan 8.190 nan 0.000 0.434 32 S N 3.121 118.920 115.700 0.165 0.000 2.478 32 S HA 0.701 5.172 4.470 0.003 0.000 0.312 32 S C -0.707 173.833 174.600 -0.100 0.000 1.094 32 S CA -0.742 57.513 58.200 0.092 0.000 1.081 32 S CB 0.661 63.736 63.200 -0.209 0.000 1.007 32 S HN 0.815 nan 8.310 nan 0.000 0.475 33 L N 5.321 126.372 121.223 -0.287 0.000 2.290 33 L HA 0.505 4.847 4.340 0.003 0.000 0.284 33 L C 0.694 177.276 176.870 -0.482 0.000 1.078 33 L CA -0.612 53.951 54.840 -0.461 0.000 0.815 33 L CB 0.753 42.331 42.059 -0.802 0.000 1.162 33 L HN 0.663 nan 8.230 nan 0.000 0.435 38 G N 0.815 109.582 108.800 -0.055 0.000 2.376 38 G HA2 0.049 4.011 3.960 0.003 0.000 0.208 38 G HA3 0.049 4.011 3.960 0.003 0.000 0.208 38 G C 0.130 174.998 174.900 -0.054 0.000 1.032 38 G CA 0.267 45.330 45.100 -0.061 0.000 0.641 38 G HN 2.250 nan 8.290 nan 0.000 0.503 39 S N -1.194 114.489 115.700 -0.028 0.000 2.611 39 S HA 0.538 5.009 4.470 0.003 0.000 0.268 39 S C -0.753 173.872 174.600 0.041 0.000 1.156 39 S CA 0.172 58.360 58.200 -0.021 0.000 0.817 39 S CB 1.535 64.717 63.200 -0.030 0.000 1.122 39 S HN 1.569 nan 8.310 nan 0.000 0.466 40 H N 0.843 119.860 119.070 -0.088 0.000 3.034 40 H HA 0.389 4.947 4.556 0.003 0.000 0.324 40 H C 0.367 175.716 175.328 0.035 0.000 1.015 40 H CA 0.962 56.945 56.048 -0.108 0.000 1.429 40 H CB 0.188 29.836 29.762 -0.189 0.000 1.429 40 H HN 0.672 nan 8.280 nan 0.000 0.585 41 F N 0.820 120.364 119.950 -0.677 0.000 2.876 41 F HA 0.428 4.957 4.527 0.003 0.000 0.344 41 F C -0.546 174.991 175.800 -0.439 0.000 1.029 41 F CA -0.681 57.059 58.000 -0.435 0.000 1.154 41 F CB 0.043 38.907 39.000 -0.228 0.000 1.040 41 F HN 0.487 nan 8.300 nan 0.000 0.576 42 c N 0.527 118.396 118.600 -1.219 0.000 3.312 42 c HA 0.780 5.352 4.570 0.003 0.000 0.332 42 c C 0.584 174.449 174.090 -0.374 0.000 1.340 42 c CA -0.482 55.460 56.329 -0.645 0.000 1.265 42 c CB 1.187 43.343 42.510 -0.590 0.000 1.563 42 c HN 0.709 nan 8.230 nan 0.000 0.471 43 G N -0.229 108.553 108.800 -0.030 0.000 2.705 43 G HA2 0.860 4.822 3.960 0.003 0.000 0.299 43 G HA3 0.860 4.822 3.960 0.003 0.000 0.299 43 G C -0.299 174.629 174.900 0.046 0.000 1.315 43 G CA 0.143 45.331 45.100 0.148 0.000 1.045 43 G HN 1.497 nan 8.290 nan 0.000 0.517 44 G N -1.668 107.196 108.800 0.108 0.000 2.430 44 G HA2 0.643 4.605 3.960 0.003 0.000 0.300 44 G HA3 0.643 4.605 3.960 0.003 0.000 0.300 44 G C -1.011 173.977 174.900 0.146 0.000 1.330 44 G CA 0.388 45.543 45.100 0.091 0.000 0.813 44 G HN 1.613 nan 8.290 nan 0.000 0.487 45 S N -1.151 114.639 115.700 0.150 0.000 2.540 45 S HA 0.650 5.121 4.470 0.003 0.000 0.275 45 S C -1.318 173.386 174.600 0.174 0.000 1.123 45 S CA -0.708 57.614 58.200 0.203 0.000 0.907 45 S CB 1.990 65.317 63.200 0.213 0.000 1.081 45 S HN 1.225 nan 8.310 nan 0.000 0.476 46 L N 2.993 124.335 121.223 0.198 0.000 2.315 46 L HA 0.483 4.825 4.340 0.003 0.000 0.283 46 L C 0.401 177.356 176.870 0.143 0.000 1.089 46 L CA -0.481 54.459 54.840 0.166 0.000 0.833 46 L CB 0.380 42.536 42.059 0.161 0.000 1.170 46 L HN 0.836 nan 8.230 nan 0.000 0.442 47 I N 1.337 121.986 120.570 0.132 0.000 3.941 47 I HA 0.448 4.620 4.170 0.003 0.000 0.321 47 I C -0.059 176.113 176.117 0.092 0.000 1.284 47 I CA -0.023 61.331 61.300 0.091 0.000 1.226 47 I CB -0.732 37.310 38.000 0.070 0.000 1.045 47 I HN 0.677 nan 8.210 nan 0.000 0.420 48 N N -1.125 117.655 118.700 0.134 0.000 3.348 48 N HA 0.102 4.844 4.740 0.003 0.000 0.233 48 N C 0.447 176.044 175.510 0.146 0.000 1.440 48 N CA -0.096 53.032 53.050 0.130 0.000 0.887 48 N CB 0.206 38.771 38.487 0.131 0.000 1.410 48 N HN -0.105 nan 8.380 nan 0.000 0.502 49 S N -0.977 114.794 115.700 0.118 0.000 2.440 49 S HA -0.237 4.235 4.470 0.003 0.000 0.240 49 S C 0.707 175.352 174.600 0.076 0.000 1.014 49 S CA 1.381 59.635 58.200 0.089 0.000 0.980 49 S CB -0.505 62.737 63.200 0.069 0.000 0.775 49 S HN 0.658 nan 8.310 nan 0.000 0.499 50 Q N -1.390 118.480 119.800 0.117 0.000 2.164 50 Q HA 0.260 4.601 4.340 0.003 0.000 0.226 50 Q C -1.175 174.709 176.000 -0.192 0.000 0.813 50 Q CA -0.204 55.578 55.803 -0.034 0.000 0.978 50 Q CB 0.697 29.387 28.738 -0.081 0.000 1.149 50 Q HN 0.623 nan 8.270 nan 0.000 0.489 51 W N 0.451 121.759 121.300 0.013 0.000 2.819 51 W HA 0.544 5.206 4.660 0.003 0.000 0.337 51 W C -0.672 175.862 176.519 0.025 0.000 1.077 51 W CA -0.590 56.761 57.345 0.010 0.000 1.226 51 W CB 1.416 30.871 29.460 -0.010 0.000 1.419 51 W HN -0.360 nan 8.180 nan 0.000 0.502 52 V N 3.420 123.491 119.914 0.261 0.000 2.680 52 V HA 0.569 4.691 4.120 0.003 0.000 0.309 52 V C -0.836 175.375 176.094 0.194 0.000 1.052 52 V CA -1.206 61.203 62.300 0.181 0.000 0.908 52 V CB 1.827 33.713 31.823 0.105 0.000 1.001 52 V HN 0.332 nan 8.190 nan 0.000 0.431 53 V N 3.904 123.911 119.914 0.156 0.000 2.513 53 V HA 0.886 5.008 4.120 0.003 0.000 0.299 53 V C -0.082 176.072 176.094 0.100 0.000 1.035 53 V CA 0.521 62.906 62.300 0.140 0.000 0.889 53 V CB 1.871 33.770 31.823 0.126 0.000 0.988 53 V HN 1.051 nan 8.190 nan 0.000 0.440 54 S N 4.296 120.041 115.700 0.075 0.000 2.973 54 S HA 0.875 5.347 4.470 0.003 0.000 0.317 54 S C -0.570 174.015 174.600 -0.025 0.000 1.196 54 S CA -0.016 58.197 58.200 0.021 0.000 0.894 54 S CB 1.509 64.705 63.200 -0.008 0.000 1.292 54 S HN 1.560 nan 8.310 nan 0.000 0.614 55 A N 0.556 123.315 122.820 -0.102 0.000 2.306 55 A HA 0.759 5.081 4.320 0.003 0.000 0.314 55 A C 1.079 178.500 177.584 -0.271 0.000 1.164 55 A CA 0.152 52.078 52.037 -0.186 0.000 0.822 55 A CB 0.556 19.378 19.000 -0.297 0.000 1.130 55 A HN 1.307 nan 8.150 nan 0.000 0.496 56 A N 1.188 123.771 122.820 -0.395 0.000 1.969 56 A HA -0.135 4.186 4.320 0.003 0.000 0.218 56 A C 1.723 178.972 177.584 -0.559 0.000 1.169 56 A CA 1.688 53.339 52.037 -0.643 0.000 0.635 56 A CB -0.948 17.228 19.000 -1.374 0.000 0.810 56 A HN 1.076 nan 8.150 nan 0.000 0.445 57 H N -2.201 116.645 119.070 -0.375 0.000 2.559 57 H HA -0.002 4.555 4.556 0.003 0.000 0.273 57 H C 1.116 176.502 175.328 0.098 0.000 1.000 57 H CA 1.165 57.221 56.048 0.013 0.000 1.195 57 H CB -0.612 29.266 29.762 0.193 0.000 1.368 57 H HN 0.386 nan 8.280 nan 0.000 0.592 58 c N 1.341 119.812 118.600 -0.215 0.000 2.613 58 c HA 0.089 4.661 4.570 0.003 0.000 0.273 58 c C 0.711 174.914 174.090 0.188 0.000 1.304 58 c CA -0.721 55.614 56.329 0.010 0.000 1.702 58 c CB -2.398 40.056 42.510 -0.093 0.000 1.792 58 c HN 0.523 nan 8.230 nan 0.000 0.588 59 Y N 2.962 123.267 120.300 0.009 0.000 2.702 59 Y HA 0.263 4.814 4.550 0.003 0.000 0.336 59 Y C 0.409 176.310 175.900 0.001 0.000 1.235 59 Y CA 0.902 59.014 58.100 0.020 0.000 1.492 59 Y CB 0.156 38.616 38.460 0.001 0.000 1.308 59 Y HN 0.250 nan 8.280 nan 0.000 0.589 60 K N 2.514 122.391 120.400 -0.872 0.000 2.562 60 K HA 0.156 4.478 4.320 0.003 0.000 0.267 60 K C 0.243 176.319 176.600 -0.873 0.000 0.938 60 K CA -0.060 55.793 56.287 -0.724 0.000 0.840 60 K CB 1.999 34.182 32.500 -0.527 0.000 1.390 60 K HN 0.602 nan 8.250 nan 0.000 0.428 61 S N 0.698 116.070 115.700 -0.547 0.000 2.481 61 S HA -0.048 4.424 4.470 0.003 0.000 0.231 61 S C 0.721 175.197 174.600 -0.208 0.000 0.996 61 S CA 0.611 58.619 58.200 -0.320 0.000 0.942 61 S CB -0.011 63.109 63.200 -0.132 0.000 0.768 61 S HN 0.496 nan 8.310 nan 0.000 0.520 62 R N 0.490 120.862 120.500 -0.214 0.000 2.483 62 R HA 0.715 5.057 4.340 0.003 0.000 0.303 62 R C -1.794 174.436 176.300 -0.117 0.000 0.987 62 R CA -0.638 55.380 56.100 -0.138 0.000 0.881 62 R CB 0.642 30.870 30.300 -0.120 0.000 1.177 62 R HN 0.360 nan 8.270 nan 0.000 0.451 63 I N 3.350 123.883 120.570 -0.061 0.000 2.571 63 I HA 0.308 4.480 4.170 0.003 0.000 0.289 63 I C -0.889 175.221 176.117 -0.012 0.000 1.115 63 I CA -0.780 60.527 61.300 0.012 0.000 1.045 63 I CB 2.437 40.465 38.000 0.047 0.000 1.238 63 I HN 0.549 nan 8.210 nan 0.000 0.424 64 Q N 5.639 125.428 119.800 -0.018 0.000 2.325 64 Q HA 0.550 4.891 4.340 0.003 0.000 0.262 64 Q C -1.625 174.322 176.000 -0.088 0.000 0.968 64 Q CA -0.639 55.126 55.803 -0.063 0.000 0.877 64 Q CB 2.165 30.835 28.738 -0.113 0.000 1.253 64 Q HN 0.521 nan 8.270 nan 0.000 0.448 65 V N 5.087 124.966 119.914 -0.058 0.000 2.465 65 V HA 0.408 4.530 4.120 0.003 0.000 0.279 65 V C -0.055 176.024 176.094 -0.025 0.000 1.045 65 V CA -0.374 61.898 62.300 -0.045 0.000 0.938 65 V CB 1.240 33.058 31.823 -0.008 0.000 0.986 65 V HN 0.741 nan 8.190 nan 0.000 0.467 66 R N 5.402 125.873 120.500 -0.048 0.000 2.310 66 R HA 0.671 5.013 4.340 0.003 0.000 0.324 66 R C -1.009 175.368 176.300 0.128 0.000 0.955 66 R CA -0.515 55.608 56.100 0.037 0.000 0.830 66 R CB 1.430 31.603 30.300 -0.211 0.000 1.154 66 R HN 0.578 nan 8.270 nan 0.000 0.458 70 E N 0.028 120.358 120.200 0.217 0.000 2.301 70 E HA 0.463 4.815 4.350 0.003 0.000 0.275 70 E C 0.326 177.194 176.600 0.448 0.000 1.030 70 E CA -0.408 56.149 56.400 0.261 0.000 0.852 70 E CB 2.300 32.074 29.700 0.124 0.000 1.060 70 E HN 0.339 nan 8.360 nan 0.000 0.401 71 H N 1.662 120.889 119.070 0.262 0.000 2.027 71 H HA 0.125 4.683 4.556 0.003 0.000 0.209 71 H C -0.157 175.378 175.328 0.344 0.000 0.903 71 H CA 0.209 56.422 56.048 0.275 0.000 1.078 71 H CB 0.560 30.401 29.762 0.132 0.000 1.248 71 H HN 0.319 nan 8.280 nan 0.000 0.432 72 N N 1.883 120.667 118.700 0.140 0.000 2.527 72 N HA 0.078 4.820 4.740 0.003 0.000 0.236 72 N C 0.967 176.458 175.510 -0.032 0.000 0.999 72 N CA -0.123 52.941 53.050 0.025 0.000 0.935 72 N CB 0.392 38.882 38.487 0.005 0.000 1.132 72 N HN 0.599 nan 8.380 nan 0.000 0.511 73 I N -0.772 119.671 120.570 -0.210 0.000 3.241 73 I HA 0.017 4.188 4.170 0.003 0.000 0.280 73 I C -0.009 175.990 176.117 -0.197 0.000 1.320 73 I CA 0.837 61.905 61.300 -0.386 0.000 1.413 73 I CB 0.085 37.571 38.000 -0.856 0.000 1.060 73 I HN 0.138 nan 8.210 nan 0.000 0.500 74 D N 0.946 121.285 120.400 -0.103 0.000 2.379 74 D HA 0.257 4.899 4.640 0.003 0.000 0.208 74 D C 0.223 176.514 176.300 -0.015 0.000 1.065 74 D CA 0.446 54.413 54.000 -0.053 0.000 0.848 74 D CB 1.510 42.289 40.800 -0.035 0.000 0.949 74 D HN 0.213 nan 8.370 nan 0.000 0.509 75 V N 1.912 121.825 119.914 -0.001 0.000 2.577 75 V HA 0.240 4.362 4.120 0.003 0.000 0.303 75 V C 0.040 176.154 176.094 0.034 0.000 1.042 75 V CA -0.777 61.535 62.300 0.018 0.000 0.872 75 V CB 2.673 34.508 31.823 0.020 0.000 0.998 75 V HN -0.034 nan 8.190 nan 0.000 0.423 76 L N 4.459 125.701 121.223 0.032 0.000 2.530 76 L HA 0.211 4.553 4.340 0.003 0.000 0.273 76 L C 1.174 178.050 176.870 0.010 0.000 1.141 76 L CA 0.332 55.183 54.840 0.020 0.000 0.905 76 L CB 0.352 42.410 42.059 -0.003 0.000 1.202 76 L HN 0.768 nan 8.230 nan 0.000 0.473 77 E N 2.121 122.331 120.200 0.017 0.000 2.276 77 E HA 0.094 4.446 4.350 0.003 0.000 0.193 77 E C 1.477 178.077 176.600 -0.000 0.000 0.983 77 E CA 0.615 57.029 56.400 0.023 0.000 0.861 77 E CB 0.404 30.139 29.700 0.059 0.000 0.817 77 E HN 0.991 nan 8.360 nan 0.000 0.485 78 G N 0.965 109.749 108.800 -0.028 0.000 2.255 78 G HA2 -0.231 3.730 3.960 0.003 0.000 0.196 78 G HA3 -0.231 3.730 3.960 0.003 0.000 0.196 78 G C 0.638 175.510 174.900 -0.048 0.000 0.998 78 G CA 0.086 45.160 45.100 -0.044 0.000 0.656 78 G HN 0.247 nan 8.290 nan 0.000 0.490 79 N N 0.501 119.183 118.700 -0.030 0.000 2.236 79 N HA 0.216 4.957 4.740 0.003 0.000 0.196 79 N C -0.120 175.372 175.510 -0.029 0.000 1.114 79 N CA -0.148 52.889 53.050 -0.021 0.000 0.859 79 N CB 0.423 38.913 38.487 0.004 0.000 0.982 79 N HN 0.430 nan 8.380 nan 0.000 0.493 80 E N 1.354 121.512 120.200 -0.070 0.000 2.383 80 E HA 0.150 4.502 4.350 0.003 0.000 0.264 80 E C -0.420 176.064 176.600 -0.193 0.000 1.050 80 E CA 0.411 56.753 56.400 -0.096 0.000 0.896 80 E CB 0.707 30.305 29.700 -0.171 0.000 0.982 80 E HN 0.099 nan 8.360 nan 0.000 0.424 81 Q N 1.640 121.406 119.800 -0.056 0.000 2.292 81 Q HA 0.371 4.712 4.340 0.003 0.000 0.270 81 Q C -1.263 174.868 176.000 0.218 0.000 1.024 81 Q CA -0.618 55.168 55.803 -0.027 0.000 0.768 81 Q CB 1.240 29.994 28.738 0.026 0.000 1.250 81 Q HN 0.373 nan 8.270 nan 0.000 0.447 82 F N 3.573 123.514 119.950 -0.015 0.000 2.361 82 F HA 0.470 4.998 4.527 0.003 0.000 0.364 82 F C -0.181 175.606 175.800 -0.022 0.000 1.117 82 F CA -1.218 56.769 58.000 -0.021 0.000 1.071 82 F CB 0.761 39.746 39.000 -0.025 0.000 1.188 82 F HN 0.335 nan 8.300 nan 0.000 0.464 83 I N 3.760 124.423 120.570 0.155 0.000 2.465 83 I HA 0.261 4.433 4.170 0.003 0.000 0.291 83 I C -0.058 176.071 176.117 0.019 0.000 1.014 83 I CA -0.935 60.404 61.300 0.064 0.000 1.093 83 I CB 1.564 39.584 38.000 0.033 0.000 1.267 83 I HN 0.366 nan 8.210 nan 0.000 0.431 84 N N 3.549 122.251 118.700 0.002 0.000 2.508 84 N HA 0.296 5.038 4.740 0.003 0.000 0.264 84 N C 0.076 175.559 175.510 -0.044 0.000 1.216 84 N CA -0.189 52.848 53.050 -0.022 0.000 0.943 84 N CB 1.390 39.864 38.487 -0.021 0.000 1.113 84 N HN 0.709 nan 8.380 nan 0.000 0.447 85 A N 0.639 123.429 122.820 -0.050 0.000 2.409 85 A HA 0.519 4.841 4.320 0.003 0.000 0.262 85 A C 0.874 178.412 177.584 -0.076 0.000 1.113 85 A CA -0.086 51.909 52.037 -0.070 0.000 0.790 85 A CB 0.364 19.334 19.000 -0.050 0.000 1.046 85 A HN 0.769 nan 8.150 nan 0.000 0.496 86 A N 2.849 125.601 122.820 -0.113 0.000 1.909 86 A HA 0.271 4.593 4.320 0.003 0.000 0.209 86 A C 0.952 178.485 177.584 -0.084 0.000 1.247 86 A CA 0.748 52.725 52.037 -0.100 0.000 0.660 86 A CB 0.063 18.984 19.000 -0.130 0.000 0.910 86 A HN 0.693 nan 8.150 nan 0.000 0.465 87 K N 0.180 120.501 120.400 -0.132 0.000 2.244 87 K HA 0.669 4.991 4.320 0.003 0.000 0.260 87 K C -1.647 174.947 176.600 -0.009 0.000 0.951 87 K CA -0.165 56.083 56.287 -0.065 0.000 0.826 87 K CB 1.950 34.393 32.500 -0.095 0.000 1.108 87 K HN 0.277 nan 8.250 nan 0.000 0.433 88 I N 4.828 125.453 120.570 0.091 0.000 2.448 88 I HA 0.307 4.479 4.170 0.003 0.000 0.281 88 I C -0.825 175.433 176.117 0.234 0.000 1.027 88 I CA -0.816 60.590 61.300 0.176 0.000 1.111 88 I CB 1.132 39.260 38.000 0.214 0.000 1.236 88 I HN 0.331 nan 8.210 nan 0.000 0.452 89 I N 5.271 125.985 120.570 0.239 0.000 2.411 89 I HA 0.272 4.444 4.170 0.003 0.000 0.284 89 I C 0.572 176.853 176.117 0.273 0.000 1.012 89 I CA -0.487 60.956 61.300 0.240 0.000 1.119 89 I CB 1.404 39.557 38.000 0.256 0.000 1.261 89 I HN 0.499 nan 8.210 nan 0.000 0.448 90 T N 2.077 116.723 114.554 0.153 0.000 2.913 90 T HA 0.264 4.615 4.350 0.003 0.000 0.287 90 T C 0.296 175.073 174.700 0.128 0.000 1.008 90 T CA -0.464 61.682 62.100 0.075 0.000 1.067 90 T CB 1.389 70.196 68.868 -0.102 0.000 0.996 90 T HN 0.508 nan 8.240 nan 0.000 0.513 91 H N 3.627 122.611 119.070 -0.143 0.000 3.001 91 H HA 0.057 4.615 4.556 0.003 0.000 0.334 91 H C -1.342 173.914 175.328 -0.119 0.000 1.034 91 H CA -1.343 54.452 56.048 -0.421 0.000 1.420 91 H CB 1.146 30.495 29.762 -0.688 0.000 1.405 91 H HN 0.467 nan 8.280 nan 0.000 0.593 92 P HA -0.108 nan 4.420 nan 0.000 0.222 92 P C 0.078 177.424 177.300 0.077 0.000 1.147 92 P CA 1.266 64.326 63.100 -0.068 0.000 0.790 92 P CB 0.299 31.934 31.700 -0.108 0.000 0.780 93 N N -1.357 117.534 118.700 0.319 0.000 2.238 93 N HA 0.082 4.824 4.740 0.003 0.000 0.222 93 N C -0.131 175.489 175.510 0.182 0.000 1.133 93 N CA -0.609 52.590 53.050 0.248 0.000 0.854 93 N CB -0.151 38.484 38.487 0.247 0.000 1.041 93 N HN 0.019 nan 8.380 nan 0.000 0.510 94 F N 2.441 122.423 119.950 0.054 0.000 2.578 94 F HA 0.094 4.622 4.527 0.003 0.000 0.376 94 F C 0.267 176.046 175.800 -0.036 0.000 1.085 94 F CA -0.444 57.536 58.000 -0.032 0.000 1.260 94 F CB 0.316 39.299 39.000 -0.029 0.000 1.095 94 F HN -0.025 nan 8.300 nan 0.000 0.573 95 N N 4.484 122.742 118.700 -0.737 0.000 2.518 95 N HA 0.211 4.953 4.740 0.003 0.000 0.254 95 N C 0.881 175.767 175.510 -1.040 0.000 0.979 95 N CA 0.238 52.875 53.050 -0.689 0.000 0.930 95 N CB 1.532 39.812 38.487 -0.344 0.000 1.152 95 N HN 0.889 nan 8.380 nan 0.000 0.505 96 G N 2.904 111.114 108.800 -0.984 0.000 2.498 96 G HA2 -0.228 3.733 3.960 0.003 0.000 0.219 96 G HA3 -0.228 3.733 3.960 0.003 0.000 0.219 96 G C 1.180 175.863 174.900 -0.363 0.000 1.119 96 G CA 0.397 45.102 45.100 -0.658 0.000 0.766 96 G HN 0.565 nan 8.290 nan 0.000 0.552 97 N N 0.050 118.552 118.700 -0.330 0.000 2.368 97 N HA -0.059 4.683 4.740 0.003 0.000 0.176 97 N C 2.358 177.690 175.510 -0.296 0.000 1.021 97 N CA 1.685 54.584 53.050 -0.252 0.000 0.888 97 N CB -0.016 38.356 38.487 -0.192 0.000 0.995 97 N HN 0.490 nan 8.380 nan 0.000 0.437 98 T N -1.907 112.454 114.554 -0.321 0.000 2.990 98 T HA 0.293 4.645 4.350 0.003 0.000 0.250 98 T C 0.978 175.434 174.700 -0.406 0.000 1.041 98 T CA -0.139 61.753 62.100 -0.346 0.000 1.010 98 T CB 0.326 69.056 68.868 -0.230 0.000 1.003 98 T HN 0.116 nan 8.240 nan 0.000 0.499 99 L N 0.731 121.755 121.223 -0.332 0.000 4.291 99 L HA -0.148 4.194 4.340 0.003 0.000 0.413 99 L C -0.190 176.705 176.870 0.042 0.000 1.162 99 L CA 0.391 55.161 54.840 -0.117 0.000 0.961 99 L CB -2.021 39.887 42.059 -0.251 0.000 2.095 99 L HN 0.403 nan 8.230 nan 0.000 0.838 100 D N 0.976 121.347 120.400 -0.048 0.000 2.389 100 D HA 0.260 4.902 4.640 0.003 0.000 0.247 100 D C 0.813 177.159 176.300 0.077 0.000 1.128 100 D CA 0.689 54.704 54.000 0.024 0.000 0.884 100 D CB 0.359 41.140 40.800 -0.032 0.000 1.194 100 D HN 0.300 nan 8.370 nan 0.000 0.441 101 N N 1.751 120.486 118.700 0.058 0.000 2.783 101 N HA -0.219 4.523 4.740 0.003 0.000 0.247 101 N C -1.215 174.276 175.510 -0.032 0.000 1.089 101 N CA 0.438 53.411 53.050 -0.129 0.000 0.690 101 N CB -0.738 37.558 38.487 -0.318 0.000 0.991 101 N HN 0.386 nan 8.380 nan 0.000 0.552 102 D N 1.212 121.654 120.400 0.070 0.000 2.608 102 D HA 0.237 4.879 4.640 0.003 0.000 0.224 102 D C -0.553 175.646 176.300 -0.168 0.000 1.123 102 D CA 0.078 54.098 54.000 0.034 0.000 1.030 102 D CB 0.048 41.002 40.800 0.256 0.000 1.093 102 D HN 0.314 nan 8.370 nan 0.000 0.497 103 I N 2.669 123.050 120.570 -0.315 0.000 2.722 103 I HA 0.478 4.650 4.170 0.003 0.000 0.295 103 I C -1.819 174.215 176.117 -0.139 0.000 1.161 103 I CA -0.900 60.245 61.300 -0.258 0.000 1.032 103 I CB 1.941 39.650 38.000 -0.485 0.000 1.244 103 I HN 0.272 nan 8.210 nan 0.000 0.421 104 M N 7.661 127.274 119.600 0.022 0.000 2.484 104 M HA 0.547 5.029 4.480 0.003 0.000 0.289 104 M C -2.304 174.139 176.300 0.239 0.000 1.206 104 M CA -0.639 54.748 55.300 0.146 0.000 0.892 104 M CB 2.576 35.205 32.600 0.047 0.000 1.712 104 M HN 0.502 nan 8.290 nan 0.000 0.462 105 L N 4.768 126.180 121.223 0.315 0.000 2.329 105 L HA 0.655 4.996 4.340 0.003 0.000 0.279 105 L C -1.149 175.909 176.870 0.314 0.000 1.014 105 L CA -0.728 54.303 54.840 0.319 0.000 0.814 105 L CB 2.166 44.386 42.059 0.269 0.000 1.257 105 L HN 0.695 nan 8.230 nan 0.000 0.424 106 I N 3.102 123.834 120.570 0.271 0.000 2.436 106 I HA 0.335 4.507 4.170 0.003 0.000 0.289 106 I C -0.405 175.602 176.117 -0.183 0.000 1.010 106 I CA -0.606 60.736 61.300 0.069 0.000 1.098 106 I CB 2.136 40.158 38.000 0.037 0.000 1.266 106 I HN 0.484 nan 8.210 nan 0.000 0.434 107 K N 7.272 127.339 120.400 -0.554 0.000 2.240 107 K HA 0.550 4.872 4.320 0.003 0.000 0.271 107 K C -0.786 175.505 176.600 -0.515 0.000 1.018 107 K CA -0.603 55.043 56.287 -1.067 0.000 0.874 107 K CB 1.005 32.578 32.500 -1.544 0.000 1.098 107 K HN 0.542 nan 8.250 nan 0.000 0.458 108 L N 3.023 124.005 121.223 -0.400 0.000 2.461 108 L HA 0.004 4.346 4.340 0.003 0.000 0.272 108 L C 1.772 178.527 176.870 -0.192 0.000 1.197 108 L CA -0.177 54.537 54.840 -0.211 0.000 0.836 108 L CB 1.019 42.998 42.059 -0.133 0.000 1.105 108 L HN 0.836 nan 8.230 nan 0.000 0.477 109 S N -0.198 115.431 115.700 -0.119 0.000 2.423 109 S HA -0.055 4.417 4.470 0.003 0.000 0.231 109 S C 0.690 175.246 174.600 -0.074 0.000 1.014 109 S CA 0.449 58.594 58.200 -0.092 0.000 0.965 109 S CB -0.203 62.962 63.200 -0.058 0.000 0.785 109 S HN 0.759 nan 8.310 nan 0.000 0.495 110 S N 0.346 116.008 115.700 -0.062 0.000 2.564 110 S HA 0.718 5.190 4.470 0.003 0.000 0.274 110 S C -3.516 171.060 174.600 -0.039 0.000 1.124 110 S CA -1.792 56.383 58.200 -0.042 0.000 0.869 110 S CB 1.378 64.564 63.200 -0.023 0.000 1.105 110 S HN 0.005 nan 8.310 nan 0.000 0.472 111 P HA 0.373 nan 4.420 nan 0.000 0.268 111 P C -0.705 176.597 177.300 0.004 0.000 1.205 111 P CA -0.085 63.010 63.100 -0.008 0.000 0.771 111 P CB 0.319 32.023 31.700 0.006 0.000 0.858 112 A N 2.587 125.417 122.820 0.016 0.000 2.340 112 A HA 0.405 4.727 4.320 0.003 0.000 0.268 112 A C 0.155 177.756 177.584 0.027 0.000 1.100 112 A CA -0.039 52.014 52.037 0.026 0.000 0.803 112 A CB -0.159 18.867 19.000 0.042 0.000 1.043 112 A HN 0.465 nan 8.150 nan 0.000 0.488 113 T N 3.354 117.921 114.554 0.022 0.000 2.729 113 T HA 0.390 4.742 4.350 0.003 0.000 0.296 113 T C 0.056 174.771 174.700 0.026 0.000 0.928 113 T CA 0.174 62.285 62.100 0.019 0.000 1.045 113 T CB -0.309 68.564 68.868 0.008 0.000 0.902 113 T HN 0.404 nan 8.240 nan 0.000 0.500 114 L N 5.480 126.720 121.223 0.029 0.000 2.319 114 L HA 0.420 4.762 4.340 0.003 0.000 0.280 114 L C 0.648 177.534 176.870 0.027 0.000 1.099 114 L CA -0.483 54.377 54.840 0.035 0.000 0.828 114 L CB 0.179 42.262 42.059 0.040 0.000 1.150 114 L HN 0.755 nan 8.230 nan 0.000 0.442 115 N N -0.355 118.361 118.700 0.026 0.000 3.574 115 N HA 0.194 4.935 4.740 0.003 0.000 0.340 115 N C 0.490 176.012 175.510 0.019 0.000 1.650 115 N CA -0.191 52.870 53.050 0.018 0.000 0.762 115 N CB 0.198 38.691 38.487 0.011 0.000 2.206 115 N HN 0.265 nan 8.380 nan 0.000 0.621 116 S N -1.553 114.153 115.700 0.011 0.000 2.423 116 S HA 0.018 4.490 4.470 0.003 0.000 0.231 116 S C 1.132 175.733 174.600 0.002 0.000 1.014 116 S CA 0.521 58.725 58.200 0.007 0.000 0.965 116 S CB -0.291 62.908 63.200 -0.001 0.000 0.785 116 S HN 0.441 nan 8.310 nan 0.000 0.495 117 R N 0.476 120.977 120.500 0.002 0.000 2.334 117 R HA 0.445 4.786 4.340 0.003 0.000 0.212 117 R C -0.481 175.827 176.300 0.015 0.000 0.897 117 R CA 0.006 56.105 56.100 -0.002 0.000 1.056 117 R CB 0.075 30.374 30.300 -0.003 0.000 1.046 117 R HN 0.377 nan 8.270 nan 0.000 0.513 118 V N 0.936 120.868 119.914 0.029 0.000 2.419 118 V HA 0.731 4.853 4.120 0.003 0.000 0.287 118 V C -0.543 175.587 176.094 0.061 0.000 1.017 118 V CA -0.991 61.338 62.300 0.048 0.000 0.844 118 V CB 1.459 33.312 31.823 0.050 0.000 1.011 118 V HN 0.188 nan 8.190 nan 0.000 0.429 119 A N 3.213 126.085 122.820 0.087 0.000 2.527 119 A HA 0.969 5.291 4.320 0.003 0.000 0.293 119 A C -0.034 177.644 177.584 0.157 0.000 1.117 119 A CA -0.364 51.738 52.037 0.107 0.000 0.723 119 A CB 2.020 21.084 19.000 0.106 0.000 1.313 119 A HN 0.823 nan 8.150 nan 0.000 0.411 120 T N -1.566 113.065 114.554 0.129 0.000 2.918 120 T HA 0.599 4.951 4.350 0.003 0.000 0.283 120 T C -0.227 174.530 174.700 0.096 0.000 1.001 120 T CA -0.529 61.646 62.100 0.124 0.000 1.041 120 T CB 1.308 70.226 68.868 0.083 0.000 1.028 120 T HN 1.520 nan 8.240 nan 0.000 0.511 121 V N 1.508 121.435 119.914 0.021 0.000 2.581 121 V HA 0.569 4.691 4.120 0.003 0.000 0.303 121 V C 0.074 176.111 176.094 -0.095 0.000 1.041 121 V CA -0.601 61.607 62.300 -0.154 0.000 0.907 121 V CB 2.016 33.525 31.823 -0.523 0.000 0.994 121 V HN 1.179 nan 8.190 nan 0.000 0.442 122 S N 6.176 121.818 115.700 -0.096 0.000 2.580 122 S HA 0.501 4.973 4.470 0.003 0.000 0.274 122 S C -0.154 174.413 174.600 -0.055 0.000 1.329 122 S CA -0.381 57.785 58.200 -0.056 0.000 1.036 122 S CB 0.823 63.997 63.200 -0.043 0.000 0.919 122 S HN 0.620 nan 8.310 nan 0.000 0.515 123 L N 4.130 125.336 121.223 -0.028 0.000 2.453 123 L HA 0.334 4.676 4.340 0.003 0.000 0.261 123 L C -1.749 175.113 176.870 -0.014 0.000 1.179 123 L CA -1.890 52.942 54.840 -0.013 0.000 0.813 123 L CB 0.246 42.306 42.059 0.001 0.000 1.110 123 L HN 0.398 nan 8.230 nan 0.000 0.466 124 P HA 0.184 nan 4.420 nan 0.000 0.275 124 P C -0.922 176.375 177.300 -0.004 0.000 1.227 124 P CA -0.248 62.847 63.100 -0.008 0.000 0.781 124 P CB 1.007 32.706 31.700 -0.001 0.000 0.906 128 c N 2.241 120.833 118.600 -0.013 0.000 2.676 128 c HA 0.739 5.311 4.570 0.003 0.000 0.416 128 c C 1.530 175.609 174.090 -0.018 0.000 1.299 128 c CA 0.259 56.580 56.329 -0.014 0.000 2.048 128 c CB -0.447 42.053 42.510 -0.015 0.000 2.713 128 c HN 1.121 nan 8.230 nan 0.000 0.624 129 A N 2.326 125.133 122.820 -0.022 0.000 2.401 129 A HA 0.587 4.908 4.320 0.003 0.000 0.259 129 A C 0.481 178.048 177.584 -0.029 0.000 1.103 129 A CA 0.144 52.163 52.037 -0.030 0.000 0.789 129 A CB 0.131 19.106 19.000 -0.042 0.000 1.035 129 A HN 1.261 nan 8.150 nan 0.000 0.491 133 G N 0.450 109.221 108.800 -0.048 0.000 2.258 133 G HA2 -0.103 3.859 3.960 0.003 0.000 0.233 133 G HA3 -0.103 3.859 3.960 0.003 0.000 0.233 133 G C 0.557 175.431 174.900 -0.044 0.000 1.006 133 G CA 0.604 45.678 45.100 -0.042 0.000 0.620 133 G HN 1.829 nan 8.290 nan 0.000 0.511 134 T N 1.818 116.344 114.554 -0.047 0.000 2.871 134 T HA 0.377 4.729 4.350 0.003 0.000 0.296 134 T C 0.320 174.985 174.700 -0.058 0.000 0.998 134 T CA 0.692 62.766 62.100 -0.045 0.000 1.162 134 T CB 1.415 70.255 68.868 -0.046 0.000 0.947 134 T HN 0.490 nan 8.240 nan 0.000 0.536 135 E N 1.888 122.064 120.200 -0.040 0.000 2.289 135 E HA 0.327 4.679 4.350 0.003 0.000 0.278 135 E C -0.681 175.896 176.600 -0.039 0.000 1.032 135 E CA -0.661 55.717 56.400 -0.037 0.000 0.854 135 E CB 0.399 30.098 29.700 -0.002 0.000 1.046 135 E HN 0.689 nan 8.360 nan 0.000 0.409 136 c N 3.321 121.887 118.600 -0.057 0.000 2.913 136 c HA 0.540 5.112 4.570 0.003 0.000 0.322 136 c C -0.973 173.103 174.090 -0.024 0.000 1.292 136 c CA -0.997 55.299 56.329 -0.055 0.000 1.649 136 c CB 0.985 43.428 42.510 -0.112 0.000 2.139 136 c HN 0.713 nan 8.230 nan 0.000 0.475 137 L N 2.131 123.351 121.223 -0.005 0.000 2.298 137 L HA 0.693 5.035 4.340 0.003 0.000 0.284 137 L C -0.762 176.111 176.870 0.006 0.000 1.013 137 L CA -0.124 54.732 54.840 0.026 0.000 0.824 137 L CB 0.262 42.366 42.059 0.074 0.000 1.221 137 L HN 0.567 nan 8.230 nan 0.000 0.418 138 I N 4.148 124.706 120.570 -0.020 0.000 2.412 138 I HA 0.640 4.811 4.170 0.003 0.000 0.296 138 I C -0.129 175.956 176.117 -0.054 0.000 0.987 138 I CA -0.339 60.950 61.300 -0.018 0.000 1.180 138 I CB 1.915 39.911 38.000 -0.006 0.000 1.340 138 I HN 0.749 nan 8.210 nan 0.000 0.455 139 S N 3.195 118.862 115.700 -0.057 0.000 2.588 139 S HA 1.001 5.473 4.470 0.003 0.000 0.275 139 S C -0.558 173.926 174.600 -0.194 0.000 1.130 139 S CA -0.744 57.350 58.200 -0.175 0.000 0.855 139 S CB 2.438 65.498 63.200 -0.233 0.000 1.116 139 S HN 1.122 nan 8.310 nan 0.000 0.472 140 G N -0.306 108.283 108.800 -0.353 0.000 2.338 140 G HA2 0.400 4.362 3.960 0.003 0.000 0.295 140 G HA3 0.400 4.362 3.960 0.003 0.000 0.295 140 G C -1.443 173.206 174.900 -0.418 0.000 1.461 140 G CA -0.809 44.094 45.100 -0.328 0.000 0.817 140 G HN 0.638 nan 8.290 nan 0.000 0.556 141 W N 1.360 122.607 121.300 -0.087 0.000 3.015 141 W HA 0.406 5.067 4.660 0.002 0.000 0.429 141 W C 1.007 177.545 176.519 0.031 0.000 0.976 141 W CA -0.156 57.097 57.345 -0.153 0.000 2.086 141 W CB 0.819 29.984 29.460 -0.492 0.000 1.125 141 W HN 0.802 nan 8.180 nan 0.000 0.721 142 G N 1.087 110.023 108.800 0.227 0.000 2.588 142 G HA2 -0.050 3.912 3.960 0.003 0.000 0.278 142 G HA3 -0.050 3.912 3.960 0.003 0.000 0.278 142 G C 0.044 174.921 174.900 -0.038 0.000 1.307 142 G CA -0.455 44.789 45.100 0.239 0.000 1.016 142 G HN -0.055 nan 8.290 nan 0.000 0.503 143 N N -0.688 117.842 118.700 -0.283 0.000 2.412 143 N HA -0.005 4.736 4.740 0.003 0.000 0.254 143 N C 1.442 176.799 175.510 -0.255 0.000 1.232 143 N CA 0.780 53.467 53.050 -0.605 0.000 0.880 143 N CB 0.964 39.160 38.487 -0.484 0.000 1.076 143 N HN 0.481 nan 8.380 nan 0.000 0.458 144 T N -0.709 113.707 114.554 -0.230 0.000 3.054 144 T HA 0.246 4.598 4.350 0.003 0.000 0.255 144 T C 0.275 174.925 174.700 -0.083 0.000 1.035 144 T CA -0.003 62.028 62.100 -0.114 0.000 0.941 144 T CB 0.236 69.053 68.868 -0.085 0.000 1.026 144 T HN 0.175 nan 8.240 nan 0.000 0.533 145 K N 1.097 121.436 120.400 -0.102 0.000 2.207 145 K HA 0.504 4.826 4.320 0.003 0.000 0.255 145 K C 0.757 177.333 176.600 -0.040 0.000 0.941 145 K CA -0.463 55.789 56.287 -0.058 0.000 0.825 145 K CB 1.975 34.442 32.500 -0.055 0.000 1.119 145 K HN 0.024 nan 8.250 nan 0.000 0.430 146 S N 0.626 116.318 115.700 -0.014 0.000 2.446 146 S HA 0.048 4.519 4.470 0.003 0.000 0.225 146 S C 0.293 174.895 174.600 0.002 0.000 1.016 146 S CA 0.544 58.745 58.200 0.002 0.000 0.943 146 S CB 0.318 63.527 63.200 0.016 0.000 0.786 146 S HN 0.537 nan 8.310 nan 0.000 0.508 147 S N 0.187 115.887 115.700 -0.000 0.000 2.513 147 S HA 0.683 5.155 4.470 0.003 0.000 0.299 147 S C 0.383 174.984 174.600 0.002 0.000 1.087 147 S CA -0.417 57.785 58.200 0.004 0.000 1.012 147 S CB 1.337 64.542 63.200 0.008 0.000 1.044 147 S HN 0.808 nan 8.310 nan 0.000 0.485 148 G N 2.364 111.170 108.800 0.010 0.000 2.564 148 G HA2 -0.128 3.833 3.960 0.003 0.000 0.273 148 G HA3 -0.128 3.833 3.960 0.003 0.000 0.273 148 G C -0.110 174.798 174.900 0.014 0.000 1.242 148 G CA 0.090 45.202 45.100 0.019 0.000 0.951 148 G HN 1.889 nan 8.290 nan 0.000 0.564 149 S N -2.444 113.266 115.700 0.018 0.000 2.588 149 S HA 0.801 5.273 4.470 0.003 0.000 0.269 149 S C -0.661 173.925 174.600 -0.024 0.000 1.157 149 S CA 0.658 58.848 58.200 -0.017 0.000 0.824 149 S CB 1.837 65.105 63.200 0.114 0.000 1.126 149 S HN 2.448 nan 8.310 nan 0.000 0.464 150 S N 0.703 116.313 115.700 -0.148 0.000 2.550 150 S HA 0.449 4.921 4.470 0.003 0.000 0.274 150 S C -2.289 172.185 174.600 -0.210 0.000 1.110 150 S CA -0.555 57.603 58.200 -0.070 0.000 1.013 150 S CB 0.141 63.312 63.200 -0.048 0.000 1.152 150 S HN 0.638 nan 8.310 nan 0.000 0.450 151 Y N 5.059 125.388 120.300 0.048 0.000 2.335 151 Y HA 0.493 5.044 4.550 0.003 0.000 0.339 151 Y C -1.513 174.419 175.900 0.054 0.000 0.987 151 Y CA -1.420 56.717 58.100 0.063 0.000 1.140 151 Y CB 1.116 39.620 38.460 0.074 0.000 1.173 151 Y HN 0.480 nan 8.280 nan 0.000 0.486 152 P HA 0.131 nan 4.420 nan 0.000 0.277 152 P C 0.121 177.520 177.300 0.165 0.000 1.240 152 P CA -0.389 62.782 63.100 0.119 0.000 0.798 152 P CB 1.934 33.674 31.700 0.067 0.000 0.979 153 S N 1.448 117.211 115.700 0.105 0.000 2.458 153 S HA 0.076 4.547 4.470 0.003 0.000 0.223 153 S C 0.907 175.590 174.600 0.139 0.000 1.019 153 S CA -0.002 58.240 58.200 0.071 0.000 0.937 153 S CB -0.415 62.797 63.200 0.020 0.000 0.788 153 S HN 0.343 nan 8.310 nan 0.000 0.511 154 L N 2.239 123.523 121.223 0.102 0.000 2.309 154 L HA 0.490 4.832 4.340 0.003 0.000 0.282 154 L C -0.249 176.600 176.870 -0.036 0.000 1.036 154 L CA -1.042 53.794 54.840 -0.007 0.000 0.806 154 L CB 1.343 43.297 42.059 -0.175 0.000 1.220 154 L HN 0.156 nan 8.230 nan 0.000 0.429 155 L N 3.696 124.816 121.223 -0.173 0.000 2.578 155 L HA -0.005 4.337 4.340 0.003 0.000 0.279 155 L C -0.082 176.529 176.870 -0.431 0.000 1.227 155 L CA 0.831 55.250 54.840 -0.701 0.000 0.900 155 L CB 0.024 41.703 42.059 -0.633 0.000 1.144 155 L HN 0.506 nan 8.230 nan 0.000 0.496 156 Q N 4.102 123.621 119.800 -0.468 0.000 2.235 156 Q HA 0.406 4.748 4.340 0.003 0.000 0.256 156 Q C -0.879 174.874 176.000 -0.411 0.000 0.951 156 Q CA -0.343 55.251 55.803 -0.348 0.000 0.890 156 Q CB 1.869 30.461 28.738 -0.242 0.000 1.279 156 Q HN 0.713 nan 8.270 nan 0.000 0.444 157 c N 1.934 120.187 118.600 -0.578 0.000 2.614 157 c HA 0.795 5.367 4.570 0.003 0.000 0.320 157 c C -0.777 172.924 174.090 -0.648 0.000 1.200 157 c CA -0.585 55.332 56.329 -0.687 0.000 1.700 157 c CB 1.438 43.361 42.510 -0.977 0.000 2.275 157 c HN 0.753 nan 8.230 nan 0.000 0.492 158 L N 2.976 124.035 121.223 -0.273 0.000 2.543 158 L HA 0.484 4.826 4.340 0.003 0.000 0.265 158 L C -1.057 175.864 176.870 0.086 0.000 0.945 158 L CA -0.164 54.662 54.840 -0.023 0.000 0.869 158 L CB 1.150 43.223 42.059 0.023 0.000 1.294 158 L HN 0.622 nan 8.230 nan 0.000 0.405 159 K N 4.046 124.569 120.400 0.205 0.000 2.183 159 K HA 0.903 5.225 4.320 0.003 0.000 0.274 159 K C -0.899 175.808 176.600 0.179 0.000 1.009 159 K CA -0.448 55.939 56.287 0.166 0.000 0.888 159 K CB 1.795 34.409 32.500 0.190 0.000 1.078 159 K HN 0.727 nan 8.250 nan 0.000 0.459 160 A N 3.949 126.785 122.820 0.026 0.000 2.574 160 A HA 0.583 4.905 4.320 0.003 0.000 0.297 160 A C -2.853 174.592 177.584 -0.231 0.000 1.062 160 A CA -1.400 50.535 52.037 -0.170 0.000 0.686 160 A CB 1.693 20.540 19.000 -0.255 0.000 1.285 160 A HN 0.451 nan 8.150 nan 0.000 0.403 161 P HA 0.446 nan 4.420 nan 0.000 0.284 161 P C -0.440 176.724 177.300 -0.227 0.000 1.258 161 P CA -0.252 62.714 63.100 -0.223 0.000 0.824 161 P CB 1.394 32.984 31.700 -0.185 0.000 1.038 162 V N 3.455 123.275 119.914 -0.157 0.000 2.614 162 V HA 0.078 4.199 4.120 0.003 0.000 0.291 162 V C 0.970 177.000 176.094 -0.105 0.000 1.049 162 V CA -0.056 62.163 62.300 -0.134 0.000 1.038 162 V CB 0.044 31.808 31.823 -0.098 0.000 0.980 162 V HN 0.362 nan 8.190 nan 0.000 0.481 163 L N 3.977 125.147 121.223 -0.088 0.000 2.360 163 L HA 0.451 4.792 4.340 0.003 0.000 0.271 163 L C 0.847 177.698 176.870 -0.031 0.000 1.057 163 L CA -0.392 54.413 54.840 -0.058 0.000 0.803 163 L CB 1.726 43.758 42.059 -0.045 0.000 1.207 163 L HN 0.824 nan 8.230 nan 0.000 0.445 164 S N -0.944 114.744 115.700 -0.021 0.000 2.573 164 S HA -0.065 4.407 4.470 0.003 0.000 0.277 164 S C 0.639 175.239 174.600 0.001 0.000 1.346 164 S CA -0.497 57.697 58.200 -0.010 0.000 1.034 164 S CB 1.038 64.234 63.200 -0.007 0.000 0.879 164 S HN 0.726 nan 8.310 nan 0.000 0.528 165 D N 1.642 122.045 120.400 0.005 0.000 2.144 165 D HA -0.098 4.544 4.640 0.003 0.000 0.199 165 D C 1.881 178.194 176.300 0.023 0.000 0.984 165 D CA 1.620 55.630 54.000 0.016 0.000 0.834 165 D CB -0.448 40.360 40.800 0.014 0.000 0.955 165 D HN 0.575 nan 8.370 nan 0.000 0.465 166 S N -0.520 115.189 115.700 0.015 0.000 2.353 166 S HA -0.150 4.322 4.470 0.003 0.000 0.222 166 S C 2.203 176.814 174.600 0.019 0.000 1.035 166 S CA 1.381 59.591 58.200 0.016 0.000 1.025 166 S CB -0.390 62.815 63.200 0.008 0.000 0.902 166 S HN 0.249 nan 8.310 nan 0.000 0.440 167 S N 0.477 116.185 115.700 0.014 0.000 2.370 167 S HA -0.176 4.296 4.470 0.003 0.000 0.226 167 S C 2.168 176.787 174.600 0.031 0.000 1.033 167 S CA 1.096 59.303 58.200 0.013 0.000 1.011 167 S CB -0.755 62.448 63.200 0.004 0.000 0.852 167 S HN 0.669 nan 8.310 nan 0.000 0.457 168 c N 2.159 120.788 118.600 0.048 0.000 2.413 168 c HA -0.107 4.465 4.570 0.003 0.000 0.277 168 c C 2.561 176.733 174.090 0.137 0.000 1.228 168 c CA 1.081 57.466 56.329 0.094 0.000 1.731 168 c CB -1.114 41.436 42.510 0.068 0.000 2.042 168 c HN 0.558 nan 8.230 nan 0.000 0.468 169 K N 0.832 121.289 120.400 0.096 0.000 2.097 169 K HA -0.107 4.215 4.320 0.003 0.000 0.205 169 K C 2.147 178.795 176.600 0.080 0.000 1.050 169 K CA 1.771 58.120 56.287 0.104 0.000 0.938 169 K CB -0.295 32.247 32.500 0.070 0.000 0.718 169 K HN 0.712 nan 8.250 nan 0.000 0.442 170 S N 0.266 115.990 115.700 0.040 0.000 2.447 170 S HA -0.043 4.429 4.470 0.003 0.000 0.233 170 S C 1.922 176.498 174.600 -0.039 0.000 1.006 170 S CA 1.136 59.338 58.200 0.004 0.000 0.957 170 S CB 0.016 63.212 63.200 -0.007 0.000 0.773 170 S HN 0.044 nan 8.310 nan 0.000 0.507 171 S N -0.009 115.662 115.700 -0.048 0.000 2.446 171 S HA 0.214 4.686 4.470 0.003 0.000 0.225 171 S C -0.283 174.069 174.600 -0.412 0.000 1.016 171 S CA 0.252 58.315 58.200 -0.230 0.000 0.943 171 S CB -0.216 62.853 63.200 -0.217 0.000 0.786 171 S HN 0.693 nan 8.310 nan 0.000 0.508 172 Y N 0.923 121.235 120.300 0.020 0.000 2.511 172 Y HA 0.377 4.929 4.550 0.003 0.000 0.356 172 Y C -2.912 173.038 175.900 0.084 0.000 1.002 172 Y CA -2.869 55.279 58.100 0.080 0.000 1.127 172 Y CB 0.151 38.703 38.460 0.154 0.000 1.137 172 Y HN 0.010 nan 8.280 nan 0.000 0.652 173 P HA -0.040 nan 4.420 nan 0.000 0.257 173 P C 1.002 178.368 177.300 0.110 0.000 1.162 173 P CA 1.817 64.974 63.100 0.094 0.000 0.762 173 P CB 0.468 32.194 31.700 0.043 0.000 0.753 174 G N 3.332 112.187 108.800 0.093 0.000 2.187 174 G HA2 -0.330 3.632 3.960 0.003 0.000 0.261 174 G HA3 -0.330 3.632 3.960 0.003 0.000 0.261 174 G C 0.638 175.592 174.900 0.090 0.000 1.000 174 G CA 0.386 45.531 45.100 0.075 0.000 0.718 174 G HN 0.604 nan 8.290 nan 0.000 0.519 175 Q N -1.173 118.719 119.800 0.154 0.000 2.185 175 Q HA 0.335 4.677 4.340 0.003 0.000 0.234 175 Q C 0.545 176.674 176.000 0.216 0.000 0.819 175 Q CA -0.229 55.677 55.803 0.171 0.000 0.961 175 Q CB 1.075 29.987 28.738 0.290 0.000 1.140 175 Q HN 0.495 nan 8.270 nan 0.000 0.492 176 I N 2.523 123.208 120.570 0.193 0.000 2.312 176 I HA 0.173 4.345 4.170 0.003 0.000 0.290 176 I C 0.828 177.010 176.117 0.109 0.000 1.008 176 I CA -0.061 61.342 61.300 0.171 0.000 1.226 176 I CB 0.631 38.717 38.000 0.144 0.000 1.371 176 I HN 0.056 nan 8.210 nan 0.000 0.468 177 T N 1.637 116.253 114.554 0.104 0.000 2.849 177 T HA 0.417 4.769 4.350 0.003 0.000 0.276 177 T C 1.304 176.037 174.700 0.054 0.000 0.971 177 T CA -0.245 61.892 62.100 0.063 0.000 0.949 177 T CB 1.442 70.340 68.868 0.051 0.000 1.093 177 T HN 0.667 nan 8.240 nan 0.000 0.545 178 G N -0.052 108.765 108.800 0.028 0.000 2.776 178 G HA2 -0.042 3.919 3.960 0.003 0.000 0.209 178 G HA3 -0.042 3.919 3.960 0.003 0.000 0.209 178 G C 0.909 175.814 174.900 0.009 0.000 1.145 178 G CA -0.183 44.925 45.100 0.012 0.000 0.791 178 G HN 0.722 nan 8.290 nan 0.000 0.530 179 N N 0.172 118.895 118.700 0.039 0.000 2.251 179 N HA 0.248 4.990 4.740 0.003 0.000 0.217 179 N C -0.029 175.564 175.510 0.138 0.000 1.124 179 N CA 0.192 53.287 53.050 0.075 0.000 0.843 179 N CB 0.596 39.155 38.487 0.119 0.000 1.024 179 N HN 0.308 nan 8.380 nan 0.000 0.501 180 M N 0.945 120.610 119.600 0.110 0.000 2.518 180 M HA 0.535 5.017 4.480 0.003 0.000 0.300 180 M C -0.725 175.620 176.300 0.075 0.000 1.175 180 M CA -0.802 54.568 55.300 0.117 0.000 0.890 180 M CB 2.979 35.664 32.600 0.141 0.000 1.710 180 M HN -0.091 nan 8.290 nan 0.000 0.453 181 I N -1.746 118.870 120.570 0.076 0.000 2.828 181 I HA 0.719 4.891 4.170 0.003 0.000 0.302 181 I C -1.268 174.890 176.117 0.069 0.000 1.101 181 I CA -0.734 60.597 61.300 0.052 0.000 1.031 181 I CB 2.152 40.173 38.000 0.035 0.000 1.231 181 I HN 0.596 nan 8.210 nan 0.000 0.427 182 c N 3.871 122.493 118.600 0.037 0.000 2.341 182 c HA 0.727 5.299 4.570 0.003 0.000 0.338 182 c C 0.161 174.257 174.090 0.009 0.000 1.257 182 c CA -0.355 56.009 56.329 0.057 0.000 1.883 182 c CB 1.003 43.538 42.510 0.042 0.000 2.334 182 c HN 0.555 nan 8.230 nan 0.000 0.524 183 V N 4.284 124.216 119.914 0.031 0.000 2.385 183 V HA 0.336 4.457 4.120 0.003 0.000 0.277 183 V C -0.801 175.229 176.094 -0.107 0.000 1.012 183 V CA -0.235 61.959 62.300 -0.176 0.000 0.832 183 V CB 0.204 31.705 31.823 -0.537 0.000 1.028 183 V HN 0.701 nan 8.190 nan 0.000 0.436 184 F N 3.716 123.688 119.950 0.038 0.000 2.410 184 F HA 0.455 4.985 4.527 0.004 0.000 0.349 184 F C 1.321 177.134 175.800 0.021 0.000 1.117 184 F CA -0.643 57.372 58.000 0.025 0.000 1.104 184 F CB 1.358 40.371 39.000 0.023 0.000 1.122 184 F HN 0.287 nan 8.300 nan 0.000 0.483 185 L N 1.974 123.293 121.223 0.160 0.000 2.201 185 L HA -0.163 4.179 4.340 0.003 0.000 0.212 185 L C 2.133 179.055 176.870 0.087 0.000 1.105 185 L CA 1.196 56.087 54.840 0.086 0.000 0.775 185 L CB -0.505 41.582 42.059 0.047 0.000 0.913 185 L HN 0.704 nan 8.230 nan 0.000 0.440 186 E N 0.730 121.004 120.200 0.122 0.000 2.347 186 E HA 0.067 4.419 4.350 0.003 0.000 0.196 186 E C 0.886 177.525 176.600 0.066 0.000 1.008 186 E CA 0.460 56.904 56.400 0.072 0.000 0.852 186 E CB -0.162 29.568 29.700 0.050 0.000 0.783 186 E HN 0.292 nan 8.360 nan 0.000 0.505 187 G N 2.097 110.966 108.800 0.115 0.000 3.450 187 G HA2 -0.269 3.693 3.960 0.003 0.000 0.668 187 G HA3 -0.269 3.693 3.960 0.003 0.000 0.668 187 G C -0.716 174.221 174.900 0.062 0.000 0.941 187 G CA -0.172 44.989 45.100 0.101 0.000 0.766 187 G HN 0.250 nan 8.290 nan 0.000 0.451 188 K N 0.598 121.038 120.400 0.068 0.000 6.729 188 K HA -0.042 4.280 4.320 0.003 0.000 0.698 188 K C -0.243 176.494 176.600 0.229 0.000 2.405 188 K CA 1.644 58.006 56.287 0.125 0.000 1.737 188 K CB -0.073 32.479 32.500 0.086 0.000 1.870 188 K HN 1.088 nan 8.250 nan 0.000 0.294 189 D N -0.195 120.302 120.400 0.161 0.000 2.755 189 D HA 0.253 4.895 4.640 0.003 0.000 0.277 189 D C -1.024 175.346 176.300 0.117 0.000 1.261 189 D CA 0.134 54.230 54.000 0.160 0.000 0.759 189 D CB 1.185 42.068 40.800 0.139 0.000 1.279 189 D HN 0.342 nan 8.370 nan 0.000 0.420 190 S N -0.418 115.361 115.700 0.132 0.000 2.681 190 S HA 0.785 5.256 4.470 0.003 0.000 0.270 190 S C 0.102 174.738 174.600 0.061 0.000 1.209 190 S CA -0.454 57.806 58.200 0.100 0.000 0.988 190 S CB 1.506 64.791 63.200 0.142 0.000 1.006 190 S HN 0.736 nan 8.310 nan 0.000 0.558 191 c N -0.527 118.108 118.600 0.058 0.000 3.293 191 c HA 0.519 5.091 4.570 0.003 0.000 0.362 191 c C -1.398 172.752 174.090 0.100 0.000 1.539 191 c CA -0.505 55.858 56.329 0.057 0.000 1.201 191 c CB 0.747 43.271 42.510 0.023 0.000 1.770 191 c HN 0.992 nan 8.230 nan 0.000 0.440 192 Q N 0.703 120.574 119.800 0.118 0.000 2.283 192 Q HA 0.415 4.757 4.340 0.003 0.000 0.301 192 Q C 0.961 177.134 176.000 0.289 0.000 1.063 192 Q CA 2.181 58.100 55.803 0.194 0.000 0.952 192 Q CB 0.171 29.033 28.738 0.207 0.000 1.166 192 Q HN 1.545 nan 8.270 nan 0.000 0.381 193 G N 2.605 111.586 108.800 0.301 0.000 2.218 193 G HA2 -0.208 3.754 3.960 0.003 0.000 0.216 193 G HA3 -0.208 3.754 3.960 0.003 0.000 0.216 193 G C 0.446 175.567 174.900 0.368 0.000 0.994 193 G CA 0.123 45.455 45.100 0.387 0.000 0.637 193 G HN 0.614 nan 8.290 nan 0.000 0.505 194 D N 0.883 121.432 120.400 0.248 0.000 2.366 194 D HA 0.223 4.865 4.640 0.003 0.000 0.205 194 D C 1.342 177.736 176.300 0.157 0.000 1.022 194 D CA 0.596 54.713 54.000 0.195 0.000 0.868 194 D CB 0.187 41.066 40.800 0.131 0.000 0.953 194 D HN 0.314 nan 8.370 nan 0.000 0.514 195 S N -0.420 115.374 115.700 0.156 0.000 2.573 195 S HA 0.260 4.732 4.470 0.003 0.000 0.297 195 S C 1.545 176.157 174.600 0.020 0.000 1.280 195 S CA 1.020 59.296 58.200 0.126 0.000 1.061 195 S CB 0.723 64.065 63.200 0.237 0.000 0.812 195 S HN 0.500 nan 8.310 nan 0.000 0.500 196 G N 2.382 111.187 108.800 0.009 0.000 2.241 196 G HA2 -0.197 3.765 3.960 0.003 0.000 0.244 196 G HA3 -0.197 3.765 3.960 0.003 0.000 0.244 196 G C 0.458 175.394 174.900 0.060 0.000 0.998 196 G CA 0.004 45.096 45.100 -0.013 0.000 0.621 196 G HN 1.153 nan 8.290 nan 0.000 0.519 197 G N 1.137 109.996 108.800 0.098 0.000 2.636 197 G HA2 0.523 4.485 3.960 0.003 0.000 0.246 197 G HA3 0.523 4.485 3.960 0.003 0.000 0.246 197 G C -1.718 173.266 174.900 0.140 0.000 1.216 197 G CA 0.063 45.236 45.100 0.121 0.000 0.854 197 G HN 0.421 nan 8.290 nan 0.000 0.572 198 P HA 0.376 nan 4.420 nan 0.000 0.284 198 P C -0.912 176.446 177.300 0.096 0.000 1.258 198 P CA -0.521 62.661 63.100 0.137 0.000 0.824 198 P CB 2.070 33.895 31.700 0.209 0.000 1.038 199 V N 2.929 122.860 119.914 0.029 0.000 2.380 199 V HA 0.206 4.328 4.120 0.003 0.000 0.286 199 V C 0.105 176.158 176.094 -0.068 0.000 1.015 199 V CA -0.632 61.628 62.300 -0.066 0.000 0.834 199 V CB 1.758 33.455 31.823 -0.209 0.000 1.009 199 V HN 0.266 nan 8.190 nan 0.000 0.428 200 V N 3.919 123.803 119.914 -0.050 0.000 2.417 200 V HA 0.458 4.580 4.120 0.003 0.000 0.291 200 V C -0.170 175.890 176.094 -0.057 0.000 1.024 200 V CA -0.393 61.859 62.300 -0.079 0.000 0.861 200 V CB 1.658 33.416 31.823 -0.109 0.000 0.985 200 V HN 0.951 nan 8.190 nan 0.000 0.436 201 c N 4.706 123.267 118.600 -0.065 0.000 2.322 201 c HA 0.494 5.066 4.570 0.003 0.000 0.324 201 c C 0.541 174.607 174.090 -0.040 0.000 1.249 201 c CA -1.132 55.168 56.329 -0.049 0.000 1.453 201 c CB 0.088 42.563 42.510 -0.058 0.000 2.145 201 c HN 0.968 nan 8.230 nan 0.000 0.466 202 N N 1.941 120.627 118.700 -0.024 0.000 2.725 202 N HA -0.187 4.555 4.740 0.003 0.000 0.251 202 N C 1.077 176.572 175.510 -0.026 0.000 1.031 202 N CA 1.698 54.738 53.050 -0.017 0.000 0.720 202 N CB -1.143 37.334 38.487 -0.018 0.000 0.930 202 N HN 1.628 nan 8.380 nan 0.000 0.543 203 G N -1.249 107.532 108.800 -0.032 0.000 2.175 203 G HA2 -0.355 3.607 3.960 0.003 0.000 0.265 203 G HA3 -0.355 3.607 3.960 0.003 0.000 0.265 203 G C 0.106 174.948 174.900 -0.095 0.000 0.979 203 G CA 1.223 46.291 45.100 -0.054 0.000 0.663 203 G HN 0.621 nan 8.290 nan 0.000 0.533 210 Q N 2.461 122.240 119.800 -0.035 0.000 2.378 210 Q HA 0.511 4.853 4.340 0.003 0.000 0.229 210 Q C 0.572 176.580 176.000 0.013 0.000 0.882 210 Q CA 0.769 56.563 55.803 -0.014 0.000 0.936 210 Q CB 1.986 30.699 28.738 -0.042 0.000 1.092 210 Q HN 0.761 nan 8.270 nan 0.000 0.535 211 G N 0.258 109.063 108.800 0.009 0.000 2.690 211 G HA2 0.689 4.651 3.960 0.003 0.000 0.291 211 G HA3 0.689 4.651 3.960 0.003 0.000 0.291 211 G C -1.378 173.601 174.900 0.133 0.000 1.403 211 G CA -0.553 44.589 45.100 0.071 0.000 0.864 211 G HN 0.012 nan 8.290 nan 0.000 0.480 212 I N 0.505 121.211 120.570 0.226 0.000 2.533 212 I HA 0.262 4.434 4.170 0.003 0.000 0.290 212 I C -0.089 176.202 176.117 0.290 0.000 1.056 212 I CA -1.107 60.319 61.300 0.210 0.000 1.057 212 I CB 2.468 40.541 38.000 0.122 0.000 1.240 212 I HN 0.160 nan 8.210 nan 0.000 0.423 213 V N 4.900 124.970 119.914 0.260 0.000 2.493 213 V HA -0.014 4.108 4.120 0.003 0.000 0.292 213 V C 0.795 176.913 176.094 0.040 0.000 1.016 213 V CA 0.760 63.104 62.300 0.073 0.000 1.097 213 V CB 0.719 32.611 31.823 0.115 0.000 0.947 213 V HN 0.975 nan 8.190 nan 0.000 0.479 214 S N 5.000 120.641 115.700 -0.099 0.000 3.142 214 S HA 0.367 4.839 4.470 0.003 0.000 0.223 214 S C 0.008 174.731 174.600 0.205 0.000 0.939 214 S CA 0.046 58.356 58.200 0.183 0.000 0.826 214 S CB 0.526 63.872 63.200 0.243 0.000 0.823 214 S HN 0.877 nan 8.310 nan 0.000 0.612 215 W N -0.027 121.153 121.300 -0.200 0.000 2.940 215 W HA 0.660 5.322 4.660 0.003 0.000 0.394 215 W C -0.427 175.976 176.519 -0.193 0.000 1.155 215 W CA -0.432 56.802 57.345 -0.185 0.000 1.165 215 W CB 0.294 29.645 29.460 -0.181 0.000 1.492 215 W HN 0.643 nan 8.180 nan 0.000 0.593 216 G N -0.423 108.428 108.800 0.085 0.000 2.328 216 G HA2 0.391 4.353 3.960 0.003 0.000 0.295 216 G HA3 0.391 4.353 3.960 0.003 0.000 0.295 216 G C -2.731 172.385 174.900 0.360 0.000 1.413 216 G CA -0.892 44.197 45.100 -0.019 0.000 0.817 216 G HN 0.888 nan 8.290 nan 0.000 0.546 220 c N 1.023 119.657 118.600 0.057 0.000 3.370 220 c HA 0.791 5.363 4.570 0.003 0.000 0.190 220 c C -0.566 173.572 174.090 0.081 0.000 1.647 220 c CA -0.584 55.786 56.329 0.068 0.000 1.277 220 c CB -0.766 41.768 42.510 0.039 0.000 2.037 220 c HN 0.572 nan 8.230 nan 0.000 0.537 221 Q N 0.968 120.843 119.800 0.125 0.000 2.852 221 Q HA 0.124 4.465 4.340 0.003 0.000 0.250 221 Q C -1.137 174.913 176.000 0.084 0.000 0.988 221 Q CA -0.364 55.514 55.803 0.125 0.000 0.905 221 Q CB 0.986 29.857 28.738 0.222 0.000 1.896 221 Q HN 0.782 nan 8.270 nan 0.000 0.464 222 K N 1.273 121.704 120.400 0.051 0.000 2.436 222 K HA 0.308 4.629 4.320 0.003 0.000 0.275 222 K C 0.154 176.739 176.600 -0.025 0.000 0.999 222 K CA 0.112 56.413 56.287 0.024 0.000 0.980 222 K CB 0.452 32.960 32.500 0.013 0.000 0.919 222 K HN 0.573 nan 8.250 nan 0.000 0.484 223 N N 0.331 119.012 118.700 -0.031 0.000 2.828 223 N HA -0.158 4.583 4.740 0.003 0.000 0.248 223 N C -1.114 174.288 175.510 -0.179 0.000 1.044 223 N CA 1.251 54.245 53.050 -0.093 0.000 0.851 223 N CB -0.737 37.676 38.487 -0.122 0.000 1.136 223 N HN 0.612 nan 8.380 nan 0.000 0.572 224 K N 0.301 120.639 120.400 -0.104 0.000 2.842 224 K HA 0.310 4.632 4.320 0.003 0.000 0.176 224 K C -2.399 174.266 176.600 0.109 0.000 1.080 224 K CA -1.285 54.933 56.287 -0.116 0.000 0.954 224 K CB 1.602 34.074 32.500 -0.046 0.000 1.203 224 K HN 0.092 nan 8.250 nan 0.000 0.611 225 P HA 0.131 nan 4.420 nan 0.000 0.274 225 P C 0.249 177.633 177.300 0.140 0.000 1.246 225 P CA -0.393 62.794 63.100 0.145 0.000 0.795 225 P CB 0.835 32.594 31.700 0.099 0.000 1.006 226 G N -0.077 108.784 108.800 0.102 0.000 2.491 226 G HA2 0.376 4.338 3.960 0.003 0.000 0.242 226 G HA3 0.376 4.338 3.960 0.003 0.000 0.242 226 G C -0.493 174.263 174.900 -0.241 0.000 1.266 226 G CA -0.351 44.692 45.100 -0.095 0.000 0.844 226 G HN 0.341 nan 8.290 nan 0.000 0.571 227 V N 2.110 121.564 119.914 -0.766 0.000 2.435 227 V HA 0.482 4.604 4.120 0.003 0.000 0.290 227 V C -0.896 174.766 176.094 -0.719 0.000 1.030 227 V CA -0.571 61.260 62.300 -0.782 0.000 0.881 227 V CB 0.894 31.732 31.823 -1.642 0.000 0.983 227 V HN 0.620 nan 8.190 nan 0.000 0.445 228 Y N 0.645 120.831 120.300 -0.191 0.000 2.536 228 Y HA 0.486 5.037 4.550 0.003 0.000 0.347 228 Y C 0.722 176.637 175.900 0.025 0.000 1.000 228 Y CA -1.027 57.043 58.100 -0.051 0.000 1.051 228 Y CB 1.711 40.150 38.460 -0.036 0.000 1.259 228 Y HN 0.526 nan 8.280 nan 0.000 0.468 229 T N 2.302 116.987 114.554 0.218 0.000 2.853 229 T HA 0.051 4.403 4.350 0.003 0.000 0.298 229 T C 0.090 174.919 174.700 0.216 0.000 0.978 229 T CA -0.423 61.797 62.100 0.201 0.000 1.152 229 T CB 0.086 69.032 68.868 0.131 0.000 0.914 229 T HN 0.386 nan 8.240 nan 0.000 0.539 230 K N 4.038 124.575 120.400 0.228 0.000 2.171 230 K HA 0.176 4.498 4.320 0.003 0.000 0.274 230 K C 1.092 177.835 176.600 0.238 0.000 1.110 230 K CA -0.331 56.057 56.287 0.168 0.000 0.952 230 K CB -0.147 32.409 32.500 0.094 0.000 1.309 230 K HN 0.397 nan 8.250 nan 0.000 0.414 231 V N 3.374 123.419 119.914 0.218 0.000 2.380 231 V HA -0.365 3.757 4.120 0.003 0.000 0.251 231 V C 2.315 178.527 176.094 0.196 0.000 1.063 231 V CA 1.984 64.441 62.300 0.262 0.000 1.055 231 V CB -1.007 30.907 31.823 0.152 0.000 0.657 231 V HN 1.012 nan 8.190 nan 0.000 0.455 232 c N 0.122 118.774 118.600 0.087 0.000 2.422 232 c HA -0.063 4.509 4.570 0.003 0.000 0.286 232 c C 2.147 176.223 174.090 -0.023 0.000 1.412 232 c CA 0.718 57.066 56.329 0.032 0.000 1.786 232 c CB -1.783 40.730 42.510 0.005 0.000 1.835 232 c HN 0.565 nan 8.230 nan 0.000 0.533 233 N N -0.435 118.197 118.700 -0.113 0.000 2.412 233 N HA 0.111 4.853 4.740 0.003 0.000 0.184 233 N C 0.625 175.843 175.510 -0.486 0.000 1.101 233 N CA 0.734 53.576 53.050 -0.347 0.000 0.881 233 N CB -0.253 37.898 38.487 -0.560 0.000 0.969 233 N HN 0.747 nan 8.380 nan 0.000 0.459 234 Y N -1.219 119.141 120.300 0.100 0.000 2.531 234 Y HA 0.267 4.819 4.550 0.003 0.000 0.249 234 Y C 1.720 177.747 175.900 0.212 0.000 1.168 234 Y CA -0.311 57.906 58.100 0.195 0.000 1.226 234 Y CB 0.127 38.725 38.460 0.231 0.000 1.177 234 Y HN -0.194 nan 8.280 nan 0.000 0.527 235 V N 0.507 120.543 119.914 0.202 0.000 2.282 235 V HA -0.384 3.738 4.120 0.003 0.000 0.249 235 V C 1.759 177.918 176.094 0.109 0.000 1.057 235 V CA 2.539 64.916 62.300 0.129 0.000 1.032 235 V CB -0.624 31.237 31.823 0.062 0.000 0.645 235 V HN 0.547 nan 8.190 nan 0.000 0.447 236 N N -1.282 117.487 118.700 0.115 0.000 2.043 236 N HA -0.275 4.466 4.740 0.003 0.000 0.193 236 N C 1.702 177.287 175.510 0.125 0.000 1.037 236 N CA 1.762 54.868 53.050 0.093 0.000 0.851 236 N CB -0.302 38.242 38.487 0.095 0.000 1.027 236 N HN 0.639 nan 8.380 nan 0.000 0.422 237 W N 2.204 123.543 121.300 0.065 0.000 2.338 237 W HA -0.063 4.599 4.660 0.003 0.000 0.304 237 W C 1.783 178.309 176.519 0.011 0.000 1.212 237 W CA 1.117 58.505 57.345 0.072 0.000 1.264 237 W CB -0.376 29.210 29.460 0.209 0.000 1.142 237 W HN 0.001 nan 8.180 nan 0.000 0.512 238 I N 0.370 120.933 120.570 -0.012 0.000 2.142 238 I HA -0.382 3.790 4.170 0.003 0.000 0.240 238 I C 2.574 178.450 176.117 -0.401 0.000 1.078 238 I CA 1.853 62.974 61.300 -0.300 0.000 1.343 238 I CB -0.856 37.119 38.000 -0.042 0.000 1.046 238 I HN 0.080 nan 8.210 nan 0.000 0.405 239 Q N 0.282 119.945 119.800 -0.229 0.000 2.084 239 Q HA -0.274 4.068 4.340 0.003 0.000 0.202 239 Q C 2.236 178.074 176.000 -0.271 0.000 0.978 239 Q CA 1.497 57.160 55.803 -0.232 0.000 0.844 239 Q CB -0.225 28.439 28.738 -0.123 0.000 0.898 239 Q HN 0.600 nan 8.270 nan 0.000 0.426 240 Q N -0.254 119.397 119.800 -0.248 0.000 2.079 240 Q HA -0.105 4.237 4.340 0.003 0.000 0.200 240 Q C 2.094 177.894 176.000 -0.332 0.000 0.974 240 Q CA 1.639 57.306 55.803 -0.227 0.000 0.840 240 Q CB 0.038 28.688 28.738 -0.146 0.000 0.898 240 Q HN 0.333 nan 8.270 nan 0.000 0.430 241 T N 1.128 115.352 114.554 -0.550 0.000 2.777 241 T HA -0.083 4.269 4.350 0.003 0.000 0.266 241 T C 1.846 176.181 174.700 -0.608 0.000 1.040 241 T CA 0.878 62.607 62.100 -0.618 0.000 1.141 241 T CB -0.123 68.139 68.868 -1.011 0.000 0.868 241 T HN 0.191 nan 8.240 nan 0.000 0.444 242 I N 1.276 121.361 120.570 -0.808 0.000 2.252 242 I HA -0.156 4.016 4.170 0.003 0.000 0.245 242 I C 2.907 178.786 176.117 -0.397 0.000 1.102 242 I CA 1.060 61.767 61.300 -0.989 0.000 1.385 242 I CB -0.428 36.955 38.000 -1.028 0.000 1.064 242 I HN 0.194 nan 8.210 nan 0.000 0.414 243 A N 0.569 123.216 122.820 -0.287 0.000 1.972 243 A HA -0.094 4.228 4.320 0.003 0.000 0.219 243 A C 2.415 179.950 177.584 -0.082 0.000 1.169 243 A CA 1.731 53.684 52.037 -0.141 0.000 0.635 243 A CB -0.616 18.309 19.000 -0.123 0.000 0.810 243 A HN 0.438 nan 8.150 nan 0.000 0.446 244 A N -0.935 121.822 122.820 -0.105 0.000 2.123 244 A HA 0.202 4.524 4.320 0.003 0.000 0.214 244 A C 0.744 178.336 177.584 0.013 0.000 1.152 244 A CA 0.773 52.782 52.037 -0.047 0.000 0.728 244 A CB -0.210 18.751 19.000 -0.066 0.000 0.814 244 A HN 0.616 nan 8.150 nan 0.000 0.464 245 N N 0.000 118.738 118.700 0.063 0.000 1.763 245 N HA 0.000 4.742 4.740 0.003 0.000 0.220 245 N CA 0.000 53.166 53.050 0.194 0.000 0.885 245 N CB 0.000 38.678 38.487 0.318 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667