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 3bgp_1_A DATA FIRST_RESID 33 DATA SEQUENCE PLESQYQVGP LLGSGGFGSV YSGIRVSDNL PVAIKHVEKD RISDWGELPN DATA SEQUENCE GTRVPMEVVL LKKVSSGFSG VIRLLDWFER PDSFVLILER PEPVQDLFDF DATA SEQUENCE ITERGALQEE LARSFFWQVL EAVRHCHNCG VLHRDIKDEN ILIDLNRGEL DATA SEQUENCE KLIDFGSGAL LKDTVYTDFD GTRVYSPPEW IRYHRYHGRS AAVWSLGILL DATA SEQUENCE YDMVCGDIPF EHDEEIIRGQ VFFRQRVSXE CQHLIRWCLA LRPSDRPTFE DATA SEQUENCE EIQNHPWMQD VLLPQETAEI HLH 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.031 177.300 -0.448 0.000 1.155 33 P CA 0.000 62.975 63.100 -0.209 0.000 0.800 33 P CB 0.000 31.626 31.700 -0.123 0.000 0.726 34 L N 0.445 121.430 121.223 -0.397 0.000 1.906 34 L HA 0.118 4.459 4.340 0.002 0.000 0.169 34 L C 0.567 177.347 176.870 -0.150 0.000 1.261 34 L CA 0.003 54.523 54.840 -0.534 0.000 1.110 34 L CB 0.357 42.043 42.059 -0.621 0.000 2.318 34 L HN 0.277 nan 8.230 nan 0.000 0.489 35 E N 0.667 120.800 120.200 -0.113 0.000 2.418 35 E HA -0.073 4.278 4.350 0.002 0.000 0.197 35 E C 1.830 178.411 176.600 -0.030 0.000 1.026 35 E CA 1.210 57.589 56.400 -0.036 0.000 0.862 35 E CB -0.074 29.600 29.700 -0.044 0.000 0.799 35 E HN 0.611 nan 8.360 nan 0.000 0.518 36 S N 0.640 116.300 115.700 -0.068 0.000 2.446 36 S HA -0.088 4.383 4.470 0.002 0.000 0.225 36 S C 1.852 176.395 174.600 -0.094 0.000 1.016 36 S CA 0.445 58.602 58.200 -0.072 0.000 0.943 36 S CB -0.134 63.017 63.200 -0.083 0.000 0.786 36 S HN 0.386 nan 8.310 nan 0.000 0.508 37 Q N -1.033 118.681 119.800 -0.143 0.000 2.316 37 Q HA 0.319 4.660 4.340 0.002 0.000 0.235 37 Q C -0.679 175.054 176.000 -0.444 0.000 0.863 37 Q CA -0.135 55.485 55.803 -0.306 0.000 0.939 37 Q CB 0.033 28.520 28.738 -0.419 0.000 1.108 37 Q HN 0.576 nan 8.270 nan 0.000 0.522 38 Y N 1.370 121.689 120.300 0.031 0.000 2.429 38 Y HA 0.370 4.921 4.550 0.002 0.000 0.342 38 Y C -0.526 175.391 175.900 0.027 0.000 1.004 38 Y CA -1.124 57.003 58.100 0.045 0.000 1.075 38 Y CB 2.056 40.564 38.460 0.081 0.000 1.214 38 Y HN -0.053 nan 8.280 nan 0.000 0.455 39 Q N 2.711 122.627 119.800 0.193 0.000 2.466 39 Q HA 0.486 4.827 4.340 0.002 0.000 0.242 39 Q C -1.397 174.669 176.000 0.109 0.000 1.046 39 Q CA -0.537 55.332 55.803 0.111 0.000 0.841 39 Q CB 0.772 29.555 28.738 0.075 0.000 1.193 39 Q HN 0.632 nan 8.270 nan 0.000 0.508 40 V N 3.274 123.238 119.914 0.083 0.000 2.763 40 V HA 0.319 4.440 4.120 0.002 0.000 0.306 40 V C 0.937 177.066 176.094 0.057 0.000 1.059 40 V CA 0.753 63.088 62.300 0.058 0.000 1.138 40 V CB 0.968 32.776 31.823 -0.024 0.000 0.940 40 V HN 0.909 nan 8.190 nan 0.000 0.489 41 G N 4.609 113.467 108.800 0.097 0.000 3.264 41 G HA2 0.639 4.600 3.960 0.002 0.000 0.168 41 G HA3 0.639 4.600 3.960 0.002 0.000 0.168 41 G C -2.712 172.289 174.900 0.169 0.000 1.145 41 G CA -0.672 44.493 45.100 0.108 0.000 0.855 41 G HN 0.606 nan 8.290 nan 0.000 0.629 42 P HA 0.288 nan 4.420 nan 0.000 0.273 42 P C -0.882 176.561 177.300 0.239 0.000 1.250 42 P CA -0.408 62.797 63.100 0.175 0.000 0.793 42 P CB 0.987 32.751 31.700 0.105 0.000 1.011 43 L N 1.173 122.486 121.223 0.151 0.000 2.281 43 L HA 0.150 4.491 4.340 0.002 0.000 0.285 43 L C 0.904 177.747 176.870 -0.046 0.000 1.074 43 L CA 0.076 54.883 54.840 -0.054 0.000 0.817 43 L CB -0.415 41.569 42.059 -0.125 0.000 1.168 43 L HN 0.319 nan 8.230 nan 0.000 0.434 44 L N 3.848 125.034 121.223 -0.063 0.000 2.046 44 L HA 0.350 4.691 4.340 0.002 0.000 0.203 44 L C 1.196 178.065 176.870 -0.003 0.000 1.111 44 L CA 0.788 55.620 54.840 -0.012 0.000 0.769 44 L CB -0.691 41.368 42.059 0.000 0.000 0.914 44 L HN 0.749 nan 8.230 nan 0.000 0.448 45 G N -1.493 107.323 108.800 0.026 0.000 2.644 45 G HA2 0.550 4.511 3.960 0.002 0.000 0.307 45 G HA3 0.550 4.511 3.960 0.002 0.000 0.307 45 G C -1.380 173.643 174.900 0.204 0.000 1.250 45 G CA -0.216 44.982 45.100 0.163 0.000 0.996 45 G HN 0.132 nan 8.290 nan 0.000 0.489 46 S N -2.292 113.525 115.700 0.194 0.000 2.614 46 S HA 0.562 5.033 4.470 0.002 0.000 0.280 46 S C -0.213 174.096 174.600 -0.484 0.000 1.111 46 S CA 0.383 58.436 58.200 -0.245 0.000 0.847 46 S CB 0.976 64.079 63.200 -0.161 0.000 1.079 46 S HN 1.912 nan 8.310 nan 0.000 0.452 47 G N 0.916 109.287 108.800 -0.716 0.000 5.364 47 G HA2 0.391 4.352 3.960 0.002 0.000 0.220 47 G HA3 0.391 4.352 3.960 0.002 0.000 0.220 47 G C 0.713 175.250 174.900 -0.605 0.000 0.838 47 G CA 0.474 45.151 45.100 -0.704 0.000 0.727 47 G HN 1.161 nan 8.290 nan 0.000 0.303 48 G N 0.984 109.361 108.800 -0.705 0.000 2.453 48 G HA2 0.125 4.086 3.960 0.002 0.000 0.215 48 G HA3 0.125 4.086 3.960 0.002 0.000 0.215 48 G C 1.441 176.169 174.900 -0.285 0.000 1.147 48 G CA 0.955 45.831 45.100 -0.373 0.000 0.802 48 G HN 0.558 nan 8.290 nan 0.000 0.535 49 F N 0.186 120.098 119.950 -0.064 0.000 2.661 49 F HA 0.459 4.987 4.527 0.002 0.000 0.298 49 F C 1.081 176.852 175.800 -0.047 0.000 1.137 49 F CA -0.181 57.777 58.000 -0.071 0.000 1.454 49 F CB -0.168 38.784 39.000 -0.081 0.000 1.103 49 F HN 0.357 nan 8.300 nan 0.000 0.577 50 G N 0.032 108.789 108.800 -0.073 0.000 2.353 50 G HA2 0.130 4.092 3.960 0.002 0.000 0.615 50 G HA3 0.130 4.092 3.960 0.002 0.000 0.615 50 G C -1.343 173.596 174.900 0.065 0.000 1.280 50 G CA -0.660 44.489 45.100 0.082 0.000 1.000 50 G HN 0.221 nan 8.290 nan 0.000 0.516 51 S N -0.728 115.054 115.700 0.137 0.000 2.437 51 S HA 0.652 5.123 4.470 0.002 0.000 0.305 51 S C 0.026 174.698 174.600 0.119 0.000 1.109 51 S CA -0.578 57.656 58.200 0.057 0.000 1.099 51 S CB 1.701 64.889 63.200 -0.021 0.000 1.004 51 S HN 1.048 nan 8.310 nan 0.000 0.475 52 V N 4.471 124.404 119.914 0.031 0.000 2.370 52 V HA 0.422 4.543 4.120 0.002 0.000 0.283 52 V C -1.166 174.852 176.094 -0.127 0.000 1.023 52 V CA -0.609 61.712 62.300 0.034 0.000 0.857 52 V CB 0.479 32.326 31.823 0.040 0.000 0.985 52 V HN 0.805 nan 8.190 nan 0.000 0.443 53 Y N 1.816 122.199 120.300 0.138 0.000 2.420 53 Y HA 0.465 5.016 4.550 0.001 0.000 0.334 53 Y C 0.808 176.750 175.900 0.070 0.000 1.094 53 Y CA -0.393 57.772 58.100 0.109 0.000 1.126 53 Y CB 1.949 40.493 38.460 0.140 0.000 1.217 53 Y HN 0.561 nan 8.280 nan 0.000 0.462 54 S N 1.440 117.267 115.700 0.212 0.000 2.505 54 S HA 0.667 5.138 4.470 0.002 0.000 0.276 54 S C 0.035 174.719 174.600 0.140 0.000 1.274 54 S CA -0.136 58.145 58.200 0.134 0.000 1.053 54 S CB -0.287 62.973 63.200 0.100 0.000 0.919 54 S HN 0.929 nan 8.310 nan 0.000 0.490 55 G N 3.051 111.917 108.800 0.109 0.000 2.733 55 G HA2 0.728 4.689 3.960 0.002 0.000 0.288 55 G HA3 0.728 4.689 3.960 0.002 0.000 0.288 55 G C -1.111 173.860 174.900 0.118 0.000 1.373 55 G CA -0.894 44.275 45.100 0.115 0.000 0.895 55 G HN 0.992 nan 8.290 nan 0.000 0.479 56 I N -2.183 118.478 120.570 0.153 0.000 2.619 56 I HA 0.617 4.788 4.170 0.002 0.000 0.292 56 I C -0.392 175.854 176.117 0.215 0.000 1.100 56 I CA -1.164 60.227 61.300 0.152 0.000 1.043 56 I CB 2.532 40.590 38.000 0.096 0.000 1.239 56 I HN 0.463 nan 8.210 nan 0.000 0.420 57 R N 4.157 124.789 120.500 0.220 0.000 2.351 57 R HA 0.283 4.624 4.340 0.002 0.000 0.318 57 R C 0.297 176.595 176.300 -0.003 0.000 1.055 57 R CA -0.175 55.998 56.100 0.121 0.000 0.968 57 R CB 1.263 31.631 30.300 0.113 0.000 0.974 57 R HN 0.806 nan 8.270 nan 0.000 0.439 58 V N 3.282 123.155 119.914 -0.068 0.000 2.720 58 V HA -0.225 3.896 4.120 0.002 0.000 0.256 58 V C 2.327 178.384 176.094 -0.061 0.000 1.082 58 V CA 2.001 64.270 62.300 -0.052 0.000 1.101 58 V CB -0.341 31.444 31.823 -0.064 0.000 0.693 58 V HN 0.859 nan 8.190 nan 0.000 0.479 59 S N 1.361 117.002 115.700 -0.098 0.000 2.353 59 S HA -0.211 4.260 4.470 0.002 0.000 0.222 59 S C 1.527 176.106 174.600 -0.036 0.000 1.035 59 S CA 2.118 60.274 58.200 -0.074 0.000 1.025 59 S CB -0.206 62.938 63.200 -0.093 0.000 0.902 59 S HN 0.885 nan 8.310 nan 0.000 0.440 60 D N -1.396 118.992 120.400 -0.020 0.000 2.539 60 D HA 0.182 4.823 4.640 0.002 0.000 0.232 60 D C -0.018 176.288 176.300 0.010 0.000 1.256 60 D CA -0.178 53.821 54.000 -0.002 0.000 0.810 60 D CB -1.036 39.766 40.800 0.004 0.000 1.090 60 D HN 0.400 nan 8.370 nan 0.000 0.519 61 N N 0.225 118.933 118.700 0.014 0.000 2.741 61 N HA -0.185 4.556 4.740 0.002 0.000 0.251 61 N C -0.399 175.136 175.510 0.041 0.000 1.112 61 N CA 0.337 53.404 53.050 0.028 0.000 0.750 61 N CB -1.241 37.258 38.487 0.021 0.000 1.119 61 N HN 0.335 nan 8.380 nan 0.000 0.561 62 L N 2.545 123.798 121.223 0.049 0.000 2.410 62 L HA 0.298 4.639 4.340 0.002 0.000 0.273 62 L C -1.818 175.098 176.870 0.077 0.000 1.144 62 L CA -0.965 53.910 54.840 0.058 0.000 0.863 62 L CB 0.248 42.345 42.059 0.063 0.000 1.140 62 L HN -0.070 nan 8.230 nan 0.000 0.463 63 P HA 0.163 nan 4.420 nan 0.000 0.271 63 P C -1.026 176.309 177.300 0.059 0.000 1.226 63 P CA 0.002 63.138 63.100 0.060 0.000 0.765 63 P CB 0.954 32.679 31.700 0.041 0.000 0.835 64 V N 0.097 120.051 119.914 0.066 0.000 3.160 64 V HA 0.952 5.073 4.120 0.002 0.000 0.310 64 V C -0.939 175.166 176.094 0.019 0.000 1.181 64 V CA -1.581 60.741 62.300 0.037 0.000 1.047 64 V CB 1.774 33.619 31.823 0.037 0.000 1.068 64 V HN 0.597 nan 8.190 nan 0.000 0.441 65 A N 2.252 125.065 122.820 -0.011 0.000 2.331 65 A HA 0.888 5.209 4.320 0.002 0.000 0.320 65 A C -0.629 176.938 177.584 -0.029 0.000 1.138 65 A CA -0.683 51.354 52.037 0.001 0.000 0.790 65 A CB 0.784 19.778 19.000 -0.010 0.000 1.206 65 A HN 0.901 nan 8.150 nan 0.000 0.470 66 I N 2.434 123.019 120.570 0.025 0.000 2.307 66 I HA 0.294 4.465 4.170 0.002 0.000 0.289 66 I C 0.227 176.374 176.117 0.050 0.000 1.021 66 I CA -0.249 61.041 61.300 -0.016 0.000 1.224 66 I CB 1.324 39.344 38.000 0.033 0.000 1.376 66 I HN 0.652 nan 8.210 nan 0.000 0.470 67 K N 6.429 126.798 120.400 -0.052 0.000 2.206 67 K HA 0.415 4.736 4.320 0.002 0.000 0.264 67 K C -0.889 175.674 176.600 -0.061 0.000 0.967 67 K CA -0.558 55.745 56.287 0.027 0.000 0.844 67 K CB 0.901 33.413 32.500 0.020 0.000 1.099 67 K HN 0.562 nan 8.250 nan 0.000 0.441 68 H N 2.593 121.775 119.070 0.187 0.000 2.466 68 H HA 0.317 4.874 4.556 0.001 0.000 0.338 68 H C -0.875 174.544 175.328 0.151 0.000 1.091 68 H CA -0.797 55.362 56.048 0.185 0.000 1.207 68 H CB 1.855 31.745 29.762 0.214 0.000 1.466 68 H HN 0.207 nan 8.280 nan 0.000 0.493 69 V N 3.226 123.288 119.914 0.245 0.000 2.487 69 V HA 0.076 4.197 4.120 0.002 0.000 0.298 69 V C 0.312 176.524 176.094 0.197 0.000 1.028 69 V CA -0.834 61.571 62.300 0.174 0.000 0.860 69 V CB 2.092 33.971 31.823 0.094 0.000 0.991 69 V HN 0.731 nan 8.190 nan 0.000 0.427 70 E N 3.371 123.659 120.200 0.147 0.000 2.316 70 E HA 0.185 4.536 4.350 0.002 0.000 0.275 70 E C 0.795 177.498 176.600 0.170 0.000 1.029 70 E CA -0.275 56.212 56.400 0.145 0.000 0.871 70 E CB 0.853 30.613 29.700 0.100 0.000 1.022 70 E HN 0.542 nan 8.360 nan 0.000 0.418 71 K N 2.847 123.385 120.400 0.231 0.000 2.209 71 K HA -0.140 4.181 4.320 0.002 0.000 0.204 71 K C 0.793 177.583 176.600 0.318 0.000 1.048 71 K CA 1.243 57.743 56.287 0.355 0.000 0.940 71 K CB 0.143 32.885 32.500 0.405 0.000 0.729 71 K HN 0.505 nan 8.250 nan 0.000 0.451 72 D N 0.320 120.841 120.400 0.202 0.000 2.219 72 D HA -0.107 4.534 4.640 0.002 0.000 0.205 72 D C 1.756 178.137 176.300 0.136 0.000 0.970 72 D CA 0.928 55.024 54.000 0.161 0.000 0.851 72 D CB 0.037 40.901 40.800 0.106 0.000 0.943 72 D HN -0.021 nan 8.370 nan 0.000 0.488 73 R N 0.020 120.582 120.500 0.104 0.000 2.246 73 R HA 0.219 4.560 4.340 0.002 0.000 0.199 73 R C 0.486 176.803 176.300 0.028 0.000 0.984 73 R CA 0.011 56.144 56.100 0.054 0.000 1.015 73 R CB 0.013 30.329 30.300 0.027 0.000 0.930 73 R HN 0.113 nan 8.270 nan 0.000 0.475 74 I N 1.261 121.848 120.570 0.027 0.000 2.533 74 I HA -0.071 4.101 4.170 0.002 0.000 0.284 74 I C 1.198 177.306 176.117 -0.014 0.000 1.109 74 I CA 0.200 61.418 61.300 -0.137 0.000 1.412 74 I CB 1.437 39.142 38.000 -0.491 0.000 1.396 74 I HN 0.251 nan 8.210 nan 0.000 0.543 75 S N 3.479 119.132 115.700 -0.079 0.000 2.452 75 S HA 0.108 4.579 4.470 0.002 0.000 0.225 75 S C 0.396 175.026 174.600 0.050 0.000 1.057 75 S CA -0.205 58.014 58.200 0.033 0.000 0.949 75 S CB 0.209 63.413 63.200 0.006 0.000 0.836 75 S HN 0.556 nan 8.310 nan 0.000 0.518 76 D N 0.982 121.320 120.400 -0.105 0.000 2.198 76 D HA 0.459 5.100 4.640 0.002 0.000 0.245 76 D C -1.555 174.608 176.300 -0.228 0.000 1.079 76 D CA -0.077 53.884 54.000 -0.065 0.000 0.854 76 D CB 0.835 41.586 40.800 -0.083 0.000 1.148 76 D HN 0.395 nan 8.370 nan 0.000 0.456 77 W N 0.787 122.049 121.300 -0.064 0.000 2.702 77 W HA 0.591 5.251 4.660 0.001 0.000 0.331 77 W C 0.423 176.887 176.519 -0.091 0.000 1.049 77 W CA -0.840 56.449 57.345 -0.092 0.000 1.230 77 W CB 2.168 31.593 29.460 -0.059 0.000 1.408 77 W HN 0.334 nan 8.180 nan 0.000 0.492 78 G N 0.338 109.184 108.800 0.077 0.000 2.524 78 G HA2 0.598 4.559 3.960 0.002 0.000 0.310 78 G HA3 0.598 4.559 3.960 0.002 0.000 0.310 78 G C -1.203 173.704 174.900 0.012 0.000 1.279 78 G CA -0.665 44.444 45.100 0.015 0.000 0.974 78 G HN 0.532 nan 8.290 nan 0.000 0.484 79 E N 0.971 121.177 120.200 0.011 0.000 2.331 79 E HA 0.640 4.991 4.350 0.002 0.000 0.272 79 E C -0.091 176.499 176.600 -0.016 0.000 1.036 79 E CA -0.549 55.857 56.400 0.010 0.000 0.864 79 E CB 0.982 30.692 29.700 0.016 0.000 1.035 79 E HN 0.547 nan 8.360 nan 0.000 0.408 80 L N 2.102 123.322 121.223 -0.006 0.000 2.400 80 L HA 0.381 4.722 4.340 0.002 0.000 0.264 80 L C -1.366 175.516 176.870 0.019 0.000 1.061 80 L CA -1.948 52.889 54.840 -0.006 0.000 0.799 80 L CB 1.926 43.992 42.059 0.011 0.000 1.240 80 L HN 0.452 nan 8.230 nan 0.000 0.461 81 P HA -0.117 nan 4.420 nan 0.000 0.219 81 P C 0.891 178.216 177.300 0.041 0.000 1.146 81 P CA 1.456 64.572 63.100 0.026 0.000 0.808 81 P CB -0.079 31.636 31.700 0.024 0.000 0.779 82 N N -0.926 117.812 118.700 0.063 0.000 2.571 82 N HA 0.110 4.851 4.740 0.002 0.000 0.189 82 N C 1.643 177.195 175.510 0.070 0.000 1.154 82 N CA 1.083 54.178 53.050 0.076 0.000 0.907 82 N CB -1.243 37.313 38.487 0.115 0.000 0.977 82 N HN 0.262 nan 8.380 nan 0.000 0.449 83 G N -0.729 108.105 108.800 0.055 0.000 2.377 83 G HA2 -0.293 3.668 3.960 0.002 0.000 0.250 83 G HA3 -0.293 3.668 3.960 0.002 0.000 0.250 83 G C 0.839 175.777 174.900 0.064 0.000 1.039 83 G CA 1.405 46.534 45.100 0.048 0.000 0.625 83 G HN 1.661 nan 8.290 nan 0.000 0.526 84 T N -0.790 113.821 114.554 0.096 0.000 2.933 84 T HA 0.372 4.723 4.350 0.002 0.000 0.306 84 T C 0.350 175.119 174.700 0.114 0.000 1.045 84 T CA 0.536 62.716 62.100 0.134 0.000 1.143 84 T CB 1.450 70.448 68.868 0.217 0.000 1.003 84 T HN 0.671 nan 8.240 nan 0.000 0.540 85 R N 2.060 122.640 120.500 0.133 0.000 2.229 85 R HA 0.569 4.910 4.340 0.002 0.000 0.328 85 R C -0.164 176.279 176.300 0.239 0.000 1.009 85 R CA -0.684 55.501 56.100 0.142 0.000 0.864 85 R CB 0.628 30.988 30.300 0.100 0.000 1.085 85 R HN 0.773 nan 8.270 nan 0.000 0.453 86 V N 1.640 121.605 119.914 0.086 0.000 3.155 86 V HA 0.724 4.845 4.120 0.002 0.000 0.313 86 V C -2.678 173.176 176.094 -0.400 0.000 1.162 86 V CA -3.054 59.103 62.300 -0.239 0.000 1.048 86 V CB 1.850 33.269 31.823 -0.673 0.000 1.092 86 V HN 0.631 nan 8.190 nan 0.000 0.447 87 P HA 0.187 nan 4.420 nan 0.000 0.268 87 P C 0.441 177.394 177.300 -0.578 0.000 1.208 87 P CA -0.060 62.464 63.100 -0.961 0.000 0.777 87 P CB 0.350 31.457 31.700 -0.990 0.000 0.875 88 M N 2.279 121.609 119.600 -0.450 0.000 2.213 88 M HA -0.153 4.328 4.480 0.002 0.000 0.263 88 M C 1.768 177.902 176.300 -0.275 0.000 1.062 88 M CA 1.725 56.857 55.300 -0.280 0.000 1.105 88 M CB -1.023 31.460 32.600 -0.195 0.000 1.385 88 M HN 0.443 nan 8.290 nan 0.000 0.417 89 E N -0.967 119.052 120.200 -0.302 0.000 2.118 89 E HA -0.182 4.169 4.350 0.002 0.000 0.195 89 E C 1.674 178.095 176.600 -0.298 0.000 0.992 89 E CA 1.626 57.883 56.400 -0.238 0.000 0.804 89 E CB 0.004 29.577 29.700 -0.212 0.000 0.741 89 E HN 0.406 nan 8.360 nan 0.000 0.458 90 V N 0.152 119.825 119.914 -0.403 0.000 2.379 90 V HA -0.210 3.911 4.120 0.002 0.000 0.245 90 V C 2.354 178.213 176.094 -0.391 0.000 1.044 90 V CA 1.293 63.313 62.300 -0.466 0.000 1.036 90 V CB -0.151 31.220 31.823 -0.754 0.000 0.664 90 V HN 0.201 nan 8.190 nan 0.000 0.453 91 V N -0.302 119.404 119.914 -0.346 0.000 2.343 91 V HA -0.234 3.888 4.120 0.002 0.000 0.247 91 V C 2.383 178.342 176.094 -0.225 0.000 1.051 91 V CA 1.646 63.796 62.300 -0.251 0.000 1.036 91 V CB -0.626 31.081 31.823 -0.194 0.000 0.654 91 V HN 0.366 nan 8.190 nan 0.000 0.451 92 L N -0.664 120.413 121.223 -0.242 0.000 1.994 92 L HA -0.151 4.190 4.340 0.002 0.000 0.208 92 L C 2.293 178.910 176.870 -0.422 0.000 1.071 92 L CA 1.809 56.482 54.840 -0.278 0.000 0.745 92 L CB -0.989 40.925 42.059 -0.242 0.000 0.892 92 L HN 0.210 nan 8.230 nan 0.000 0.431 93 L N -0.944 119.992 121.223 -0.478 0.000 2.079 93 L HA -0.262 4.079 4.340 0.002 0.000 0.210 93 L C 2.558 179.263 176.870 -0.275 0.000 1.081 93 L CA 1.310 55.869 54.840 -0.469 0.000 0.752 93 L CB -0.519 41.331 42.059 -0.347 0.000 0.896 93 L HN 0.281 nan 8.230 nan 0.000 0.433 94 K N 0.017 120.285 120.400 -0.219 0.000 2.147 94 K HA -0.165 4.156 4.320 0.002 0.000 0.205 94 K C 2.070 178.604 176.600 -0.110 0.000 1.049 94 K CA 1.162 57.370 56.287 -0.132 0.000 0.936 94 K CB 0.043 32.472 32.500 -0.119 0.000 0.722 94 K HN 0.322 nan 8.250 nan 0.000 0.446 95 K N 0.376 120.690 120.400 -0.144 0.000 2.167 95 K HA -0.047 4.274 4.320 0.002 0.000 0.203 95 K C 1.763 178.296 176.600 -0.111 0.000 1.052 95 K CA 1.138 57.354 56.287 -0.117 0.000 0.956 95 K CB 0.276 32.701 32.500 -0.125 0.000 0.735 95 K HN 0.081 nan 8.250 nan 0.000 0.451 96 V N -0.648 119.188 119.914 -0.130 0.000 3.647 96 V HA 0.073 4.194 4.120 0.002 0.000 0.279 96 V C 0.481 176.655 176.094 0.133 0.000 1.314 96 V CA -0.459 61.833 62.300 -0.014 0.000 1.125 96 V CB -0.270 31.520 31.823 -0.055 0.000 0.907 96 V HN 0.079 nan 8.190 nan 0.000 0.434 97 S N 1.833 117.546 115.700 0.021 0.000 2.499 97 S HA 0.738 5.209 4.470 0.002 0.000 0.275 97 S C 0.144 174.788 174.600 0.074 0.000 1.257 97 S CA 0.385 58.606 58.200 0.034 0.000 1.050 97 S CB 0.936 64.126 63.200 -0.016 0.000 0.937 97 S HN 1.352 nan 8.310 nan 0.000 0.490 98 S N 1.867 117.620 115.700 0.089 0.000 2.806 98 S HA 0.551 5.022 4.470 0.002 0.000 0.294 98 S C 0.847 175.487 174.600 0.067 0.000 1.239 98 S CA -0.392 57.860 58.200 0.087 0.000 1.052 98 S CB 0.177 63.460 63.200 0.138 0.000 1.332 98 S HN 1.039 nan 8.310 nan 0.000 0.516 99 G N 0.001 108.846 108.800 0.075 0.000 2.776 99 G HA2 0.181 4.142 3.960 0.002 0.000 0.209 99 G HA3 0.181 4.142 3.960 0.002 0.000 0.209 99 G C 0.050 174.990 174.900 0.067 0.000 1.145 99 G CA -0.007 45.127 45.100 0.055 0.000 0.791 99 G HN 0.562 nan 8.290 nan 0.000 0.530 100 F N 2.433 122.310 119.950 -0.122 0.000 2.438 100 F HA 0.337 4.865 4.527 0.001 0.000 0.356 100 F C 1.454 177.138 175.800 -0.194 0.000 1.099 100 F CA -0.444 57.425 58.000 -0.219 0.000 1.185 100 F CB 1.271 39.964 39.000 -0.512 0.000 1.115 100 F HN 0.039 nan 8.300 nan 0.000 0.526 101 S N 2.629 117.896 115.700 -0.723 0.000 2.597 101 S HA 0.150 4.621 4.470 0.002 0.000 0.224 101 S C 1.539 175.675 174.600 -0.773 0.000 0.955 101 S CA 0.117 57.981 58.200 -0.559 0.000 0.933 101 S CB 0.316 63.319 63.200 -0.329 0.000 0.788 101 S HN 0.832 nan 8.310 nan 0.000 0.488 102 G N 0.684 108.523 108.800 -1.602 0.000 2.623 102 G HA2 0.254 4.215 3.960 0.002 0.000 0.214 102 G HA3 0.254 4.215 3.960 0.002 0.000 0.214 102 G C 0.287 174.970 174.900 -0.362 0.000 1.138 102 G CA 0.472 44.950 45.100 -1.037 0.000 0.794 102 G HN 0.500 nan 8.290 nan 0.000 0.535 103 V N 0.399 120.163 119.914 -0.249 0.000 2.715 103 V HA 0.638 4.759 4.120 0.002 0.000 0.310 103 V C -0.229 175.859 176.094 -0.009 0.000 1.054 103 V CA -1.433 60.890 62.300 0.038 0.000 0.928 103 V CB 2.003 33.986 31.823 0.267 0.000 1.007 103 V HN 0.106 nan 8.190 nan 0.000 0.437 104 I N 4.685 125.293 120.570 0.063 0.000 2.813 104 I HA 0.269 4.440 4.170 0.002 0.000 0.287 104 I C 0.346 176.460 176.117 -0.006 0.000 1.196 104 I CA 0.506 61.815 61.300 0.015 0.000 1.421 104 I CB 0.609 38.639 38.000 0.051 0.000 1.365 104 I HN 0.795 nan 8.210 nan 0.000 0.591 105 R N 6.414 126.895 120.500 -0.031 0.000 2.229 105 R HA 0.461 4.802 4.340 0.002 0.000 0.332 105 R C -1.508 174.770 176.300 -0.036 0.000 0.989 105 R CA -0.596 55.484 56.100 -0.034 0.000 0.842 105 R CB 0.628 30.909 30.300 -0.032 0.000 1.119 105 R HN 0.618 nan 8.270 nan 0.000 0.456 106 L N 6.215 127.409 121.223 -0.048 0.000 2.325 106 L HA 0.241 4.582 4.340 0.002 0.000 0.284 106 L C -0.095 176.764 176.870 -0.019 0.000 1.089 106 L CA 0.437 55.249 54.840 -0.046 0.000 0.836 106 L CB 0.570 42.587 42.059 -0.070 0.000 1.184 106 L HN 0.919 nan 8.230 nan 0.000 0.444 107 L N 2.941 124.152 121.223 -0.019 0.000 2.202 107 L HA 0.289 4.630 4.340 0.002 0.000 0.205 107 L C 0.116 176.983 176.870 -0.005 0.000 1.083 107 L CA 0.426 55.267 54.840 0.003 0.000 0.790 107 L CB -0.024 42.049 42.059 0.024 0.000 0.942 107 L HN 0.682 nan 8.230 nan 0.000 0.452 108 D N -1.815 118.551 120.400 -0.055 0.000 2.728 108 D HA 0.212 4.853 4.640 0.002 0.000 0.249 108 D C -2.059 174.101 176.300 -0.234 0.000 1.225 108 D CA -0.489 53.411 54.000 -0.167 0.000 0.748 108 D CB 1.390 42.047 40.800 -0.239 0.000 1.326 108 D HN 0.006 nan 8.370 nan 0.000 0.426 109 W N 1.896 122.888 121.300 -0.514 0.000 3.033 109 W HA 0.758 5.420 4.660 0.002 0.000 0.336 109 W C -1.815 174.350 176.519 -0.590 0.000 1.173 109 W CA -1.152 55.923 57.345 -0.450 0.000 1.185 109 W CB 0.249 29.609 29.460 -0.166 0.000 1.425 109 W HN 0.281 nan 8.180 nan 0.000 0.536 110 F N 1.162 121.244 119.950 0.220 0.000 2.577 110 F HA 0.355 4.883 4.527 0.001 0.000 0.318 110 F C 0.077 176.051 175.800 0.290 0.000 1.065 110 F CA -1.169 56.864 58.000 0.054 0.000 0.929 110 F CB 2.632 41.632 39.000 0.001 0.000 1.237 110 F HN 0.379 nan 8.300 nan 0.000 0.468 111 E N 2.468 122.865 120.200 0.328 0.000 2.191 111 E HA 0.535 4.886 4.350 0.002 0.000 0.278 111 E C -0.973 175.582 176.600 -0.074 0.000 0.972 111 E CA -0.586 55.798 56.400 -0.027 0.000 0.804 111 E CB 1.178 30.883 29.700 0.009 0.000 1.110 111 E HN 0.613 nan 8.360 nan 0.000 0.394 112 R N 3.491 123.880 120.500 -0.186 0.000 2.873 112 R HA 0.293 4.634 4.340 0.002 0.000 0.264 112 R C -1.911 174.324 176.300 -0.109 0.000 1.026 112 R CA -2.013 54.038 56.100 -0.083 0.000 1.002 112 R CB 0.987 31.284 30.300 -0.005 0.000 1.174 112 R HN 0.379 nan 8.270 nan 0.000 0.488 113 P HA -0.166 nan 4.420 nan 0.000 0.216 113 P C -0.026 177.267 177.300 -0.011 0.000 1.150 113 P CA 1.493 64.576 63.100 -0.027 0.000 0.843 113 P CB 0.285 31.979 31.700 -0.010 0.000 0.787 114 D N -2.441 117.961 120.400 0.003 0.000 2.500 114 D HA 0.108 4.749 4.640 0.002 0.000 0.218 114 D C 0.501 176.846 176.300 0.074 0.000 1.140 114 D CA 0.455 54.482 54.000 0.045 0.000 0.830 114 D CB 0.648 41.476 40.800 0.048 0.000 1.055 114 D HN 0.229 nan 8.370 nan 0.000 0.512 115 S N -0.768 114.952 115.700 0.033 0.000 2.618 115 S HA 0.672 5.143 4.470 0.002 0.000 0.277 115 S C -0.988 173.606 174.600 -0.010 0.000 1.138 115 S CA -0.836 57.425 58.200 0.102 0.000 0.844 115 S CB 1.724 65.025 63.200 0.169 0.000 1.127 115 S HN -0.119 nan 8.310 nan 0.000 0.474 116 F N 0.381 120.428 119.950 0.163 0.000 2.480 116 F HA 0.673 5.200 4.527 0.000 0.000 0.329 116 F C -0.402 175.480 175.800 0.136 0.000 1.091 116 F CA -0.743 57.361 58.000 0.173 0.000 0.972 116 F CB 2.254 41.315 39.000 0.101 0.000 1.150 116 F HN 0.431 nan 8.300 nan 0.000 0.467 117 V N 4.960 125.072 119.914 0.330 0.000 2.376 117 V HA 0.358 4.479 4.120 0.002 0.000 0.287 117 V C -0.349 175.802 176.094 0.095 0.000 1.015 117 V CA -0.730 61.631 62.300 0.101 0.000 0.834 117 V CB 1.307 33.189 31.823 0.098 0.000 1.001 117 V HN 0.510 nan 8.190 nan 0.000 0.428 118 L N 5.604 126.825 121.223 -0.004 0.000 2.289 118 L HA 0.550 4.892 4.340 0.002 0.000 0.285 118 L C -0.521 176.280 176.870 -0.116 0.000 1.049 118 L CA -0.571 54.254 54.840 -0.025 0.000 0.804 118 L CB 1.432 43.474 42.059 -0.028 0.000 1.195 118 L HN 0.386 nan 8.230 nan 0.000 0.428 119 I N 5.156 125.627 120.570 -0.164 0.000 2.321 119 I HA 0.418 4.589 4.170 0.002 0.000 0.291 119 I C -0.035 176.005 176.117 -0.128 0.000 0.998 119 I CA -0.229 60.932 61.300 -0.232 0.000 1.227 119 I CB 1.200 38.964 38.000 -0.394 0.000 1.368 119 I HN 0.466 nan 8.210 nan 0.000 0.466 120 L N 5.601 126.765 121.223 -0.099 0.000 2.354 120 L HA 0.433 4.774 4.340 0.002 0.000 0.269 120 L C 0.429 177.276 176.870 -0.039 0.000 1.005 120 L CA -0.918 53.887 54.840 -0.058 0.000 0.819 120 L CB 2.021 44.048 42.059 -0.052 0.000 1.311 120 L HN 0.592 nan 8.230 nan 0.000 0.423 121 E N 2.217 122.401 120.200 -0.026 0.000 2.413 121 E HA 0.169 4.520 4.350 0.002 0.000 0.263 121 E C -0.527 176.061 176.600 -0.020 0.000 1.015 121 E CA -0.505 55.887 56.400 -0.014 0.000 0.916 121 E CB 1.120 30.809 29.700 -0.019 0.000 0.947 121 E HN 0.459 nan 8.360 nan 0.000 0.440 122 R N 3.678 124.173 120.500 -0.008 0.000 2.409 122 R HA 0.337 4.678 4.340 0.002 0.000 0.313 122 R C -2.578 173.715 176.300 -0.012 0.000 0.953 122 R CA -2.134 53.960 56.100 -0.011 0.000 0.849 122 R CB 1.214 31.517 30.300 0.005 0.000 1.171 122 R HN 0.449 nan 8.270 nan 0.000 0.458 123 P HA 0.065 nan 4.420 nan 0.000 0.270 123 P C -1.440 175.853 177.300 -0.012 0.000 1.223 123 P CA -0.082 63.001 63.100 -0.027 0.000 0.785 123 P CB 0.642 32.312 31.700 -0.050 0.000 0.923 124 E N 1.241 121.438 120.200 -0.005 0.000 2.522 124 E HA 0.200 4.551 4.350 0.002 0.000 0.315 124 E C -2.686 173.921 176.600 0.012 0.000 0.917 124 E CA -1.457 54.947 56.400 0.007 0.000 0.796 124 E CB 1.005 30.715 29.700 0.016 0.000 1.323 124 E HN 0.293 nan 8.360 nan 0.000 0.397 125 P HA 0.238 nan 4.420 nan 0.000 0.272 125 P C -0.999 176.302 177.300 0.000 0.000 1.223 125 P CA -0.474 62.635 63.100 0.015 0.000 0.784 125 P CB 1.336 33.050 31.700 0.024 0.000 0.923 126 V N 1.260 121.176 119.914 0.003 0.000 2.932 126 V HA 0.489 4.610 4.120 0.002 0.000 0.307 126 V C -1.466 174.631 176.094 0.006 0.000 1.147 126 V CA -0.422 61.870 62.300 -0.014 0.000 0.951 126 V CB 2.143 33.949 31.823 -0.028 0.000 1.031 126 V HN 0.820 nan 8.190 nan 0.000 0.426 127 Q N 2.914 122.714 119.800 -0.000 0.000 2.340 127 Q HA 0.456 4.797 4.340 0.002 0.000 0.276 127 Q C -1.700 174.307 176.000 0.012 0.000 1.048 127 Q CA -0.703 55.124 55.803 0.041 0.000 0.832 127 Q CB 2.264 31.071 28.738 0.115 0.000 1.373 127 Q HN 0.994 nan 8.270 nan 0.000 0.409 128 D N 2.044 122.469 120.400 0.041 0.000 2.339 128 D HA 0.050 4.691 4.640 0.002 0.000 0.245 128 D C 0.957 177.313 176.300 0.093 0.000 1.115 128 D CA -0.426 53.589 54.000 0.025 0.000 0.917 128 D CB 0.855 41.677 40.800 0.037 0.000 1.192 128 D HN 0.650 nan 8.370 nan 0.000 0.428 129 L N 0.420 121.669 121.223 0.043 0.000 2.127 129 L HA -0.152 4.189 4.340 0.002 0.000 0.211 129 L C 1.932 178.942 176.870 0.233 0.000 1.089 129 L CA 1.069 55.970 54.840 0.101 0.000 0.757 129 L CB -0.306 41.778 42.059 0.042 0.000 0.899 129 L HN 0.506 nan 8.230 nan 0.000 0.434 130 F N 0.937 120.941 119.950 0.090 0.000 2.075 130 F HA -0.280 4.248 4.527 0.002 0.000 0.297 130 F C 2.234 178.101 175.800 0.111 0.000 1.113 130 F CA 1.967 60.026 58.000 0.099 0.000 1.218 130 F CB -0.141 38.900 39.000 0.067 0.000 0.984 130 F HN 0.141 nan 8.300 nan 0.000 0.472 131 D N -0.068 120.521 120.400 0.314 0.000 2.117 131 D HA -0.223 4.418 4.640 0.002 0.000 0.197 131 D C 2.101 178.467 176.300 0.110 0.000 0.987 131 D CA 1.414 55.528 54.000 0.189 0.000 0.829 131 D CB -0.844 40.081 40.800 0.208 0.000 0.961 131 D HN 0.371 nan 8.370 nan 0.000 0.460 132 F N 1.344 121.314 119.950 0.033 0.000 2.126 132 F HA -0.155 4.373 4.527 0.002 0.000 0.299 132 F C 2.178 177.981 175.800 0.005 0.000 1.096 132 F CA 1.268 59.290 58.000 0.037 0.000 1.255 132 F CB -0.079 38.968 39.000 0.079 0.000 0.997 132 F HN -0.127 nan 8.300 nan 0.000 0.479 133 I N -0.857 119.786 120.570 0.122 0.000 2.406 133 I HA -0.227 3.944 4.170 0.002 0.000 0.249 133 I C 2.123 178.137 176.117 -0.172 0.000 1.122 133 I CA 1.332 62.618 61.300 -0.022 0.000 1.431 133 I CB -0.762 37.249 38.000 0.018 0.000 1.087 133 I HN 0.093 nan 8.210 nan 0.000 0.424 134 T N 0.377 114.783 114.554 -0.248 0.000 2.788 134 T HA -0.165 4.186 4.350 0.002 0.000 0.268 134 T C 1.715 176.321 174.700 -0.157 0.000 1.044 134 T CA 1.334 63.280 62.100 -0.257 0.000 1.139 134 T CB -0.163 68.527 68.868 -0.296 0.000 0.867 134 T HN 0.417 nan 8.240 nan 0.000 0.454 135 E N 0.776 120.884 120.200 -0.153 0.000 2.028 135 E HA 0.016 4.367 4.350 0.002 0.000 0.190 135 E C 2.290 178.783 176.600 -0.178 0.000 0.984 135 E CA 0.726 57.039 56.400 -0.146 0.000 0.800 135 E CB -0.006 29.602 29.700 -0.152 0.000 0.758 135 E HN 0.338 nan 8.360 nan 0.000 0.448 136 R N 0.271 120.609 120.500 -0.270 0.000 2.334 136 R HA 0.158 4.499 4.340 0.002 0.000 0.216 136 R C 0.863 177.059 176.300 -0.173 0.000 0.905 136 R CA 0.280 56.224 56.100 -0.261 0.000 1.064 136 R CB 0.748 30.780 30.300 -0.447 0.000 1.046 136 R HN 0.167 nan 8.270 nan 0.000 0.508 137 G N 1.387 110.098 108.800 -0.148 0.000 2.601 137 G HA2 -0.346 3.615 3.960 0.002 0.000 0.252 137 G HA3 -0.346 3.615 3.960 0.002 0.000 0.252 137 G C -0.197 174.652 174.900 -0.084 0.000 1.294 137 G CA -0.399 44.638 45.100 -0.105 0.000 0.912 137 G HN 0.438 nan 8.290 nan 0.000 0.574 138 A N -0.265 122.512 122.820 -0.071 0.000 2.548 138 A HA 0.482 4.803 4.320 0.002 0.000 0.247 138 A C 1.024 178.582 177.584 -0.043 0.000 1.067 138 A CA 0.576 52.575 52.037 -0.063 0.000 0.757 138 A CB -0.363 18.590 19.000 -0.079 0.000 0.996 138 A HN 1.202 nan 8.150 nan 0.000 0.504 139 L N 2.566 123.781 121.223 -0.013 0.000 2.417 139 L HA 0.226 4.567 4.340 0.002 0.000 0.268 139 L C 1.115 177.967 176.870 -0.031 0.000 1.158 139 L CA -0.517 54.321 54.840 -0.003 0.000 0.819 139 L CB 0.474 42.555 42.059 0.036 0.000 1.112 139 L HN 0.920 nan 8.230 nan 0.000 0.458 140 Q N 1.354 121.127 119.800 -0.045 0.000 2.354 140 Q HA 0.132 4.473 4.340 0.002 0.000 0.244 140 Q C 0.204 176.186 176.000 -0.031 0.000 0.969 140 Q CA -0.661 55.126 55.803 -0.026 0.000 0.885 140 Q CB 1.173 29.913 28.738 0.004 0.000 1.241 140 Q HN 0.525 nan 8.270 nan 0.000 0.461 141 E N 1.485 121.709 120.200 0.040 0.000 2.160 141 E HA -0.283 4.068 4.350 0.002 0.000 0.195 141 E C 1.530 178.126 176.600 -0.007 0.000 0.991 141 E CA 1.596 58.087 56.400 0.152 0.000 0.810 141 E CB 0.019 29.875 29.700 0.260 0.000 0.742 141 E HN 0.846 nan 8.360 nan 0.000 0.466 142 E N 0.788 120.939 120.200 -0.083 0.000 2.077 142 E HA -0.195 4.156 4.350 0.002 0.000 0.193 142 E C 2.153 178.585 176.600 -0.280 0.000 0.989 142 E CA 0.630 56.940 56.400 -0.150 0.000 0.800 142 E CB 0.057 29.745 29.700 -0.020 0.000 0.746 142 E HN 0.107 nan 8.360 nan 0.000 0.452 143 L N 0.628 121.574 121.223 -0.462 0.000 2.095 143 L HA 0.056 4.397 4.340 0.002 0.000 0.204 143 L C 2.247 178.788 176.870 -0.549 0.000 1.080 143 L CA 1.939 56.318 54.840 -0.769 0.000 0.759 143 L CB -0.638 40.832 42.059 -0.982 0.000 0.914 143 L HN 0.128 nan 8.230 nan 0.000 0.439 144 A N -0.265 122.420 122.820 -0.224 0.000 1.972 144 A HA -0.252 4.069 4.320 0.002 0.000 0.219 144 A C 2.523 180.235 177.584 0.214 0.000 1.169 144 A CA 1.810 53.880 52.037 0.056 0.000 0.635 144 A CB -0.643 18.474 19.000 0.196 0.000 0.810 144 A HN 0.522 nan 8.150 nan 0.000 0.446 145 R N -0.620 119.876 120.500 -0.006 0.000 2.092 145 R HA -0.082 4.259 4.340 0.002 0.000 0.231 145 R C 2.427 178.754 176.300 0.045 0.000 1.119 145 R CA 1.695 57.679 56.100 -0.193 0.000 0.970 145 R CB -0.343 29.555 30.300 -0.669 0.000 0.864 145 R HN 0.467 nan 8.270 nan 0.000 0.440 146 S N -0.290 115.392 115.700 -0.030 0.000 2.355 146 S HA -0.086 4.385 4.470 0.002 0.000 0.222 146 S C 1.780 176.581 174.600 0.336 0.000 1.031 146 S CA 1.048 59.292 58.200 0.075 0.000 0.993 146 S CB -0.339 62.839 63.200 -0.036 0.000 0.859 146 S HN 0.456 nan 8.310 nan 0.000 0.453 147 F N -0.020 119.986 119.950 0.093 0.000 2.075 147 F HA -0.068 4.461 4.527 0.002 0.000 0.297 147 F C 2.225 178.141 175.800 0.194 0.000 1.113 147 F CA 1.140 59.196 58.000 0.094 0.000 1.218 147 F CB -0.471 38.557 39.000 0.046 0.000 0.984 147 F HN 0.280 nan 8.300 nan 0.000 0.472 148 F N 0.551 120.710 119.950 0.349 0.000 2.126 148 F HA -0.288 4.240 4.527 0.001 0.000 0.299 148 F C 2.358 178.319 175.800 0.268 0.000 1.096 148 F CA 1.455 59.623 58.000 0.281 0.000 1.255 148 F CB -0.727 38.482 39.000 0.349 0.000 0.997 148 F HN 0.131 nan 8.300 nan 0.000 0.479 149 W N 1.415 122.818 121.300 0.171 0.000 2.335 149 W HA -0.247 4.414 4.660 0.002 0.000 0.311 149 W C 2.087 178.606 176.519 -0.000 0.000 1.213 149 W CA 2.166 59.543 57.345 0.053 0.000 1.274 149 W CB -0.637 28.868 29.460 0.075 0.000 1.148 149 W HN 0.193 nan 8.180 nan 0.000 0.498 150 Q N -0.057 119.890 119.800 0.245 0.000 2.084 150 Q HA -0.198 4.143 4.340 0.002 0.000 0.202 150 Q C 2.186 178.162 176.000 -0.040 0.000 0.978 150 Q CA 2.015 57.886 55.803 0.112 0.000 0.844 150 Q CB -0.663 28.143 28.738 0.114 0.000 0.898 150 Q HN 0.154 nan 8.270 nan 0.000 0.426 151 V N 1.373 121.233 119.914 -0.089 0.000 2.287 151 V HA -0.268 3.853 4.120 0.002 0.000 0.248 151 V C 2.326 178.279 176.094 -0.235 0.000 1.053 151 V CA 1.341 63.541 62.300 -0.167 0.000 1.027 151 V CB -0.569 31.145 31.823 -0.182 0.000 0.646 151 V HN 0.383 nan 8.190 nan 0.000 0.447 152 L N -0.135 120.865 121.223 -0.371 0.000 2.013 152 L HA -0.186 4.155 4.340 0.002 0.000 0.212 152 L C 2.726 179.414 176.870 -0.304 0.000 1.073 152 L CA 2.039 56.673 54.840 -0.344 0.000 0.753 152 L CB -1.304 40.464 42.059 -0.486 0.000 0.890 152 L HN 0.442 nan 8.230 nan 0.000 0.432 153 E N -0.458 119.549 120.200 -0.322 0.000 2.106 153 E HA -0.140 4.211 4.350 0.002 0.000 0.192 153 E C 2.195 178.755 176.600 -0.067 0.000 0.984 153 E CA 1.238 57.507 56.400 -0.219 0.000 0.806 153 E CB -0.003 29.642 29.700 -0.092 0.000 0.750 153 E HN 0.457 nan 8.360 nan 0.000 0.458 154 A N 0.904 123.751 122.820 0.044 0.000 1.872 154 A HA -0.095 4.226 4.320 0.002 0.000 0.214 154 A C 2.590 180.176 177.584 0.004 0.000 1.187 154 A CA 1.170 53.321 52.037 0.190 0.000 0.614 154 A CB -0.598 18.459 19.000 0.096 0.000 0.826 154 A HN 0.123 nan 8.150 nan 0.000 0.442 155 V N 0.249 120.057 119.914 -0.176 0.000 2.407 155 V HA -0.257 3.864 4.120 0.002 0.000 0.248 155 V C 2.573 178.241 176.094 -0.710 0.000 1.055 155 V CA 2.135 64.210 62.300 -0.375 0.000 1.049 155 V CB -0.878 30.756 31.823 -0.315 0.000 0.662 155 V HN 0.501 nan 8.190 nan 0.000 0.455 156 R N -0.729 119.393 120.500 -0.631 0.000 2.120 156 R HA -0.190 4.152 4.340 0.002 0.000 0.234 156 R C 2.299 178.368 176.300 -0.384 0.000 1.123 156 R CA 1.670 57.389 56.100 -0.636 0.000 0.975 156 R CB -0.454 29.567 30.300 -0.466 0.000 0.866 156 R HN 0.673 nan 8.270 nan 0.000 0.446 157 H N -0.104 118.731 119.070 -0.392 0.000 2.357 157 H HA -0.077 4.480 4.556 0.002 0.000 0.301 157 H C 1.910 177.132 175.328 -0.176 0.000 1.082 157 H CA 1.802 57.645 56.048 -0.342 0.000 1.342 157 H CB -0.158 29.344 29.762 -0.434 0.000 1.389 157 H HN 0.125 nan 8.280 nan 0.000 0.511 158 C N 0.450 119.676 119.300 -0.123 0.000 2.429 158 C HA -0.110 4.351 4.460 0.002 0.000 0.277 158 C C 2.525 177.516 174.990 0.002 0.000 1.262 158 C CA 0.993 59.992 59.018 -0.032 0.000 1.733 158 C CB -0.995 26.840 27.740 0.158 0.000 2.010 158 C HN 0.694 nan 8.230 nan 0.000 0.483 159 H N 0.817 119.788 119.070 -0.165 0.000 2.387 159 H HA -0.062 4.495 4.556 0.002 0.000 0.299 159 H C 1.997 177.224 175.328 -0.168 0.000 1.090 159 H CA 1.136 57.087 56.048 -0.161 0.000 1.332 159 H CB -0.855 28.756 29.762 -0.251 0.000 1.386 159 H HN 0.613 nan 8.280 nan 0.000 0.516 160 N N -0.362 118.276 118.700 -0.103 0.000 2.512 160 N HA -0.083 4.658 4.740 0.002 0.000 0.183 160 N C 0.470 175.877 175.510 -0.173 0.000 1.073 160 N CA 0.579 53.540 53.050 -0.148 0.000 0.911 160 N CB 0.172 38.539 38.487 -0.200 0.000 0.964 160 N HN 0.231 nan 8.380 nan 0.000 0.447 161 C N -0.159 119.019 119.300 -0.204 0.000 2.884 161 C HA 0.319 4.780 4.460 0.002 0.000 0.287 161 C C 1.491 176.422 174.990 -0.100 0.000 1.310 161 C CA -0.276 58.630 59.018 -0.187 0.000 1.725 161 C CB -0.517 27.051 27.740 -0.287 0.000 2.060 161 C HN 0.565 nan 8.230 nan 0.000 0.618 162 G N 1.175 109.941 108.800 -0.056 0.000 2.147 162 G HA2 -0.194 3.767 3.960 0.002 0.000 0.244 162 G HA3 -0.194 3.767 3.960 0.002 0.000 0.244 162 G C -0.113 174.794 174.900 0.012 0.000 1.005 162 G CA 0.453 45.540 45.100 -0.021 0.000 0.713 162 G HN 0.433 nan 8.290 nan 0.000 0.515 163 V N 0.361 120.301 119.914 0.044 0.000 2.555 163 V HA 0.767 4.888 4.120 0.002 0.000 0.302 163 V C 0.014 176.237 176.094 0.215 0.000 1.038 163 V CA -0.959 61.403 62.300 0.103 0.000 0.887 163 V CB 1.863 33.737 31.823 0.084 0.000 0.991 163 V HN 0.412 nan 8.190 nan 0.000 0.434 164 L N 3.559 124.897 121.223 0.191 0.000 2.325 164 L HA 0.499 4.840 4.340 0.002 0.000 0.281 164 L C 1.017 177.993 176.870 0.176 0.000 1.004 164 L CA 0.072 55.036 54.840 0.207 0.000 0.823 164 L CB 1.239 43.343 42.059 0.074 0.000 1.236 164 L HN 0.735 nan 8.230 nan 0.000 0.415 165 H N 4.590 123.708 119.070 0.080 0.000 2.333 165 H HA 0.033 4.590 4.556 0.002 0.000 0.302 165 H C 0.648 175.901 175.328 -0.126 0.000 1.075 165 H CA 1.905 57.888 56.048 -0.108 0.000 1.348 165 H CB 0.546 30.140 29.762 -0.280 0.000 1.393 165 H HN 0.742 nan 8.280 nan 0.000 0.509 166 R N -0.544 120.033 120.500 0.128 0.000 3.922 166 R HA -0.173 4.168 4.340 0.002 0.000 0.447 166 R C -0.521 175.819 176.300 0.067 0.000 1.035 166 R CA 1.206 57.339 56.100 0.055 0.000 1.289 166 R CB -1.531 28.734 30.300 -0.058 0.000 1.906 166 R HN 0.343 nan 8.270 nan 0.000 0.540 167 D N 0.524 121.049 120.400 0.207 0.000 2.945 167 D HA 0.264 4.905 4.640 0.002 0.000 0.369 167 D C -0.373 175.925 176.300 -0.003 0.000 1.294 167 D CA -0.273 53.771 54.000 0.073 0.000 0.778 167 D CB 0.192 40.960 40.800 -0.054 0.000 1.188 167 D HN 0.164 nan 8.370 nan 0.000 0.479 168 I N 2.515 123.020 120.570 -0.107 0.000 2.483 168 I HA 0.100 4.271 4.170 0.002 0.000 0.291 168 I C 0.670 176.578 176.117 -0.348 0.000 1.112 168 I CA 0.359 61.476 61.300 -0.305 0.000 1.350 168 I CB -0.032 37.860 38.000 -0.181 0.000 1.419 168 I HN 0.058 nan 8.210 nan 0.000 0.523 169 K N 3.508 123.645 120.400 -0.439 0.000 2.466 169 K HA 0.376 4.697 4.320 0.002 0.000 0.277 169 K C -0.005 176.468 176.600 -0.212 0.000 1.039 169 K CA -0.825 55.088 56.287 -0.623 0.000 0.904 169 K CB 0.896 32.725 32.500 -1.118 0.000 1.506 169 K HN 0.249 nan 8.250 nan 0.000 0.441 170 D N 0.477 120.872 120.400 -0.008 0.000 2.178 170 D HA -0.197 4.444 4.640 0.002 0.000 0.201 170 D C 0.989 177.337 176.300 0.081 0.000 0.980 170 D CA 1.384 55.453 54.000 0.115 0.000 0.842 170 D CB -0.186 40.779 40.800 0.275 0.000 0.948 170 D HN 0.663 nan 8.370 nan 0.000 0.472 171 E N -0.163 120.055 120.200 0.029 0.000 2.150 171 E HA -0.049 4.302 4.350 0.002 0.000 0.193 171 E C 0.887 177.427 176.600 -0.101 0.000 0.985 171 E CA 0.541 56.922 56.400 -0.031 0.000 0.814 171 E CB -0.080 29.547 29.700 -0.123 0.000 0.752 171 E HN 0.263 nan 8.360 nan 0.000 0.466 172 N N 0.467 119.079 118.700 -0.146 0.000 2.313 172 N HA 0.140 4.881 4.740 0.002 0.000 0.207 172 N C -0.391 175.005 175.510 -0.190 0.000 1.141 172 N CA 0.352 53.294 53.050 -0.179 0.000 0.830 172 N CB 0.608 38.985 38.487 -0.183 0.000 1.008 172 N HN 0.122 nan 8.380 nan 0.000 0.481 173 I N 1.159 121.636 120.570 -0.155 0.000 2.406 173 I HA 0.247 4.418 4.170 0.002 0.000 0.290 173 I C -0.699 175.321 176.117 -0.162 0.000 0.999 173 I CA -0.831 60.366 61.300 -0.171 0.000 1.124 173 I CB 1.726 39.623 38.000 -0.171 0.000 1.289 173 I HN -0.315 nan 8.210 nan 0.000 0.441 174 L N 7.098 128.215 121.223 -0.177 0.000 2.343 174 L HA 0.526 4.867 4.340 0.002 0.000 0.275 174 L C -0.191 176.536 176.870 -0.239 0.000 1.056 174 L CA -0.313 54.427 54.840 -0.167 0.000 0.804 174 L CB 1.459 43.439 42.059 -0.132 0.000 1.203 174 L HN 0.376 nan 8.230 nan 0.000 0.440 175 I N 2.009 122.440 120.570 -0.230 0.000 2.382 175 I HA 0.183 4.354 4.170 0.002 0.000 0.285 175 I C -0.452 175.559 176.117 -0.177 0.000 1.007 175 I CA -0.709 60.412 61.300 -0.298 0.000 1.142 175 I CB 1.488 39.251 38.000 -0.394 0.000 1.289 175 I HN 0.460 nan 8.210 nan 0.000 0.453 176 D N 7.355 127.657 120.400 -0.162 0.000 2.383 176 D HA 0.106 4.747 4.640 0.002 0.000 0.245 176 D C 1.076 177.324 176.300 -0.086 0.000 1.263 176 D CA 0.116 54.055 54.000 -0.102 0.000 0.936 176 D CB 0.846 41.590 40.800 -0.094 0.000 1.053 176 D HN 0.487 nan 8.370 nan 0.000 0.507 177 L N 3.062 124.244 121.223 -0.067 0.000 2.127 177 L HA -0.180 4.161 4.340 0.002 0.000 0.211 177 L C 1.904 178.705 176.870 -0.115 0.000 1.089 177 L CA 0.964 55.763 54.840 -0.070 0.000 0.757 177 L CB -0.300 41.741 42.059 -0.031 0.000 0.899 177 L HN 0.412 nan 8.230 nan 0.000 0.434 178 N N -0.349 118.317 118.700 -0.057 0.000 2.207 178 N HA -0.081 4.660 4.740 0.002 0.000 0.182 178 N C 1.688 177.221 175.510 0.038 0.000 1.020 178 N CA 0.655 53.706 53.050 0.001 0.000 0.858 178 N CB 0.113 38.638 38.487 0.062 0.000 0.991 178 N HN 0.287 nan 8.380 nan 0.000 0.427 179 R N -0.032 120.473 120.500 0.009 0.000 2.290 179 R HA 0.159 4.500 4.340 0.002 0.000 0.197 179 R C 0.816 177.125 176.300 0.015 0.000 0.913 179 R CA 0.494 56.607 56.100 0.020 0.000 1.040 179 R CB 0.554 30.851 30.300 -0.006 0.000 0.992 179 R HN 0.190 nan 8.270 nan 0.000 0.500 180 G N 2.213 111.009 108.800 -0.007 0.000 2.160 180 G HA2 -0.300 3.661 3.960 0.002 0.000 0.251 180 G HA3 -0.300 3.661 3.960 0.002 0.000 0.251 180 G C -0.373 174.528 174.900 0.002 0.000 1.008 180 G CA 0.217 45.332 45.100 0.026 0.000 0.724 180 G HN 0.407 nan 8.290 nan 0.000 0.514 181 E N -0.320 119.840 120.200 -0.066 0.000 2.175 181 E HA 0.577 4.928 4.350 0.002 0.000 0.278 181 E C 0.454 176.937 176.600 -0.196 0.000 0.969 181 E CA -0.730 55.605 56.400 -0.108 0.000 0.796 181 E CB 1.431 31.061 29.700 -0.116 0.000 1.104 181 E HN 0.283 nan 8.360 nan 0.000 0.395 182 L N 3.153 124.236 121.223 -0.234 0.000 2.312 182 L HA 0.382 4.723 4.340 0.002 0.000 0.281 182 L C 0.177 176.905 176.870 -0.237 0.000 1.070 182 L CA -0.455 54.205 54.840 -0.300 0.000 0.805 182 L CB 0.681 42.523 42.059 -0.362 0.000 1.174 182 L HN 0.326 nan 8.230 nan 0.000 0.434 183 K N 3.415 123.685 120.400 -0.216 0.000 2.323 183 K HA 0.417 4.738 4.320 0.002 0.000 0.259 183 K C -1.059 175.455 176.600 -0.143 0.000 0.947 183 K CA -0.977 55.205 56.287 -0.176 0.000 0.819 183 K CB 2.634 35.045 32.500 -0.150 0.000 1.109 183 K HN 0.270 nan 8.250 nan 0.000 0.429 184 L N 5.459 126.621 121.223 -0.102 0.000 2.313 184 L HA 0.325 4.666 4.340 0.002 0.000 0.282 184 L C -0.780 176.085 176.870 -0.008 0.000 1.092 184 L CA -0.164 54.609 54.840 -0.112 0.000 0.831 184 L CB 0.155 42.151 42.059 -0.105 0.000 1.159 184 L HN 0.520 nan 8.230 nan 0.000 0.442 185 I N 1.472 122.000 120.570 -0.069 0.000 2.892 185 I HA 0.744 4.915 4.170 0.002 0.000 0.306 185 I C -0.764 175.329 176.117 -0.039 0.000 1.078 185 I CA -0.789 60.512 61.300 0.002 0.000 1.032 185 I CB 1.771 39.728 38.000 -0.072 0.000 1.229 185 I HN 0.606 nan 8.210 nan 0.000 0.435 186 D N 2.751 123.149 120.400 -0.003 0.000 4.494 186 D HA -0.189 4.452 4.640 0.002 0.000 0.243 186 D C -1.157 174.942 176.300 -0.335 0.000 1.082 186 D CA 0.551 54.482 54.000 -0.115 0.000 1.170 186 D CB -0.802 39.865 40.800 -0.220 0.000 0.792 186 D HN 0.555 nan 8.370 nan 0.000 0.376 187 F N 1.144 120.919 119.950 -0.293 0.000 2.730 187 F HA 0.409 4.937 4.527 0.001 0.000 0.295 187 F C 2.153 177.761 175.800 -0.320 0.000 1.143 187 F CA 0.125 57.873 58.000 -0.421 0.000 1.367 187 F CB 0.627 39.458 39.000 -0.281 0.000 0.970 187 F HN 0.383 nan 8.300 nan 0.000 0.514 188 G N -0.552 108.161 108.800 -0.145 0.000 2.443 188 G HA2 -0.172 3.789 3.960 0.002 0.000 0.219 188 G HA3 -0.172 3.789 3.960 0.002 0.000 0.219 188 G C 1.543 176.345 174.900 -0.162 0.000 1.131 188 G CA 0.887 45.911 45.100 -0.127 0.000 0.775 188 G HN 0.344 nan 8.290 nan 0.000 0.547 189 S N -0.074 115.495 115.700 -0.219 0.000 2.539 189 S HA 0.349 4.820 4.470 0.002 0.000 0.221 189 S C 1.419 175.893 174.600 -0.210 0.000 0.987 189 S CA -0.068 57.994 58.200 -0.231 0.000 0.929 189 S CB 0.654 63.676 63.200 -0.296 0.000 0.832 189 S HN 0.545 nan 8.310 nan 0.000 0.492 190 G N 1.295 109.973 108.800 -0.203 0.000 2.611 190 G HA2 0.646 4.607 3.960 0.002 0.000 0.273 190 G HA3 0.646 4.607 3.960 0.002 0.000 0.273 190 G C -0.344 174.533 174.900 -0.039 0.000 1.305 190 G CA 0.178 45.207 45.100 -0.117 0.000 1.010 190 G HN 0.551 nan 8.290 nan 0.000 0.509 191 A N -1.628 121.205 122.820 0.022 0.000 2.586 191 A HA 0.578 4.899 4.320 0.002 0.000 0.290 191 A C -0.640 177.000 177.584 0.093 0.000 1.086 191 A CA -0.782 51.293 52.037 0.064 0.000 0.665 191 A CB 0.430 19.515 19.000 0.141 0.000 1.279 191 A HN 0.733 nan 8.150 nan 0.000 0.423 192 L N 0.924 122.199 121.223 0.087 0.000 2.490 192 L HA 0.159 4.500 4.340 0.002 0.000 0.274 192 L C 0.061 177.015 176.870 0.141 0.000 1.201 192 L CA -0.369 54.515 54.840 0.074 0.000 0.869 192 L CB 0.374 42.453 42.059 0.033 0.000 1.123 192 L HN 0.684 nan 8.230 nan 0.000 0.484 193 L N 5.409 126.694 121.223 0.104 0.000 2.360 193 L HA 0.232 4.573 4.340 0.002 0.000 0.276 193 L C 0.013 176.935 176.870 0.088 0.000 1.121 193 L CA 0.397 55.310 54.840 0.122 0.000 0.845 193 L CB 0.213 42.288 42.059 0.026 0.000 1.143 193 L HN 0.610 nan 8.230 nan 0.000 0.452 194 K N 2.362 122.835 120.400 0.121 0.000 2.482 194 K HA 0.461 4.782 4.320 0.002 0.000 0.257 194 K C -0.681 175.928 176.600 0.015 0.000 0.969 194 K CA -0.836 55.442 56.287 -0.015 0.000 0.842 194 K CB 1.590 33.985 32.500 -0.175 0.000 1.359 194 K HN 0.438 nan 8.250 nan 0.000 0.441 195 D N 1.101 121.501 120.400 0.000 0.000 2.354 195 D HA -0.044 4.597 4.640 0.002 0.000 0.209 195 D C 0.337 176.694 176.300 0.094 0.000 1.015 195 D CA 0.732 54.771 54.000 0.066 0.000 0.867 195 D CB 0.512 41.338 40.800 0.042 0.000 0.933 195 D HN 0.767 nan 8.370 nan 0.000 0.520 196 T N -1.106 113.415 114.554 -0.055 0.000 2.816 196 T HA 0.249 4.600 4.350 0.002 0.000 0.282 196 T C 0.548 175.034 174.700 -0.356 0.000 0.993 196 T CA -0.788 61.240 62.100 -0.119 0.000 0.994 196 T CB 2.218 70.989 68.868 -0.162 0.000 1.025 196 T HN -0.181 nan 8.240 nan 0.000 0.529 197 V N 1.624 121.273 119.914 -0.442 0.000 2.740 197 V HA 0.257 4.378 4.120 0.002 0.000 0.303 197 V C -1.052 174.702 176.094 -0.567 0.000 1.054 197 V CA -0.460 61.426 62.300 -0.688 0.000 1.106 197 V CB -0.357 31.195 31.823 -0.452 0.000 0.957 197 V HN 0.780 nan 8.190 nan 0.000 0.486 198 Y N 3.916 123.848 120.300 -0.613 0.000 2.323 198 Y HA 0.391 4.942 4.550 0.001 0.000 0.331 198 Y C 1.409 177.058 175.900 -0.418 0.000 1.092 198 Y CA 0.252 57.997 58.100 -0.591 0.000 1.150 198 Y CB 1.940 39.785 38.460 -1.026 0.000 1.200 198 Y HN 0.783 nan 8.280 nan 0.000 0.472 199 T N -3.272 111.297 114.554 0.025 0.000 2.985 199 T HA 0.082 4.433 4.350 0.002 0.000 0.254 199 T C -0.105 174.861 174.700 0.443 0.000 1.021 199 T CA -0.261 61.972 62.100 0.221 0.000 0.957 199 T CB -0.024 68.917 68.868 0.123 0.000 1.047 199 T HN 0.631 nan 8.240 nan 0.000 0.511 200 D N 0.457 121.059 120.400 0.336 0.000 2.228 200 D HA 0.508 5.149 4.640 0.002 0.000 0.247 200 D C -1.231 175.214 176.300 0.240 0.000 0.995 200 D CA -0.855 53.355 54.000 0.351 0.000 0.903 200 D CB 2.239 43.168 40.800 0.215 0.000 1.205 200 D HN 0.249 nan 8.370 nan 0.000 0.459 201 F N 0.619 120.484 119.950 -0.142 0.000 2.623 201 F HA 0.209 4.736 4.527 0.001 0.000 0.323 201 F C -1.405 174.265 175.800 -0.217 0.000 1.158 201 F CA -0.643 57.068 58.000 -0.482 0.000 1.030 201 F CB 2.200 40.223 39.000 -1.628 0.000 1.280 201 F HN 0.263 nan 8.300 nan 0.000 0.474 202 D N 3.216 123.074 120.400 -0.904 0.000 2.540 202 D HA 0.265 4.906 4.640 0.002 0.000 0.229 202 D C 0.610 176.433 176.300 -0.795 0.000 1.250 202 D CA 0.405 54.044 54.000 -0.602 0.000 0.817 202 D CB 0.638 41.267 40.800 -0.285 0.000 1.060 202 D HN 0.706 nan 8.370 nan 0.000 0.508 203 G N -0.738 107.094 108.800 -1.613 0.000 2.525 203 G HA2 0.343 4.304 3.960 0.002 0.000 0.287 203 G HA3 0.343 4.304 3.960 0.002 0.000 0.287 203 G C -0.004 174.664 174.900 -0.386 0.000 1.350 203 G CA -0.291 44.275 45.100 -0.891 0.000 1.039 203 G HN 0.103 nan 8.290 nan 0.000 0.513 204 T N -0.262 114.286 114.554 -0.010 0.000 2.916 204 T HA 0.114 4.465 4.350 0.002 0.000 0.303 204 T C 1.570 176.513 174.700 0.406 0.000 1.025 204 T CA -0.041 62.165 62.100 0.177 0.000 1.142 204 T CB 1.553 70.519 68.868 0.165 0.000 0.947 204 T HN 0.563 nan 8.240 nan 0.000 0.544 205 R N 2.433 123.149 120.500 0.360 0.000 2.073 205 R HA -0.062 4.279 4.340 0.002 0.000 0.229 205 R C 2.249 178.741 176.300 0.320 0.000 1.120 205 R CA 1.384 57.714 56.100 0.383 0.000 0.967 205 R CB -0.417 30.064 30.300 0.302 0.000 0.862 205 R HN 0.627 nan 8.270 nan 0.000 0.436 206 V N -1.520 118.573 119.914 0.298 0.000 3.026 206 V HA -0.122 3.999 4.120 0.002 0.000 0.265 206 V C 1.072 177.281 176.094 0.191 0.000 1.121 206 V CA 1.243 63.674 62.300 0.218 0.000 1.142 206 V CB -0.784 31.121 31.823 0.137 0.000 0.730 206 V HN 0.263 nan 8.190 nan 0.000 0.503 207 Y N 1.504 121.947 120.300 0.239 0.000 2.449 207 Y HA 0.362 4.912 4.550 0.001 0.000 0.254 207 Y C 1.764 177.865 175.900 0.335 0.000 1.140 207 Y CA 0.137 58.394 58.100 0.261 0.000 1.272 207 Y CB 0.162 38.733 38.460 0.185 0.000 1.114 207 Y HN 0.420 nan 8.280 nan 0.000 0.525 208 S N 2.054 117.937 115.700 0.307 0.000 2.584 208 S HA 0.331 4.802 4.470 0.002 0.000 0.273 208 S C -2.620 171.810 174.600 -0.285 0.000 1.311 208 S CA -1.553 56.573 58.200 -0.123 0.000 1.034 208 S CB 1.245 64.170 63.200 -0.458 0.000 0.939 208 S HN -0.049 nan 8.310 nan 0.000 0.513 209 P HA 0.257 nan 4.420 nan 0.000 0.272 209 P C -2.191 174.587 177.300 -0.871 0.000 1.240 209 P CA -1.543 60.733 63.100 -1.374 0.000 0.791 209 P CB -0.266 30.958 31.700 -0.792 0.000 0.978 210 P HA -0.161 nan 4.420 nan 0.000 0.217 210 P C 1.434 178.545 177.300 -0.314 0.000 1.150 210 P CA 1.594 64.366 63.100 -0.548 0.000 0.832 210 P CB -0.235 31.163 31.700 -0.504 0.000 0.787 211 E N -0.942 119.146 120.200 -0.187 0.000 2.418 211 E HA -0.185 4.166 4.350 0.002 0.000 0.197 211 E C 1.825 178.495 176.600 0.115 0.000 1.026 211 E CA 0.718 57.173 56.400 0.093 0.000 0.862 211 E CB -1.196 28.605 29.700 0.168 0.000 0.799 211 E HN 0.490 nan 8.360 nan 0.000 0.518 212 W N 1.447 122.607 121.300 -0.233 0.000 2.526 212 W HA -0.013 4.647 4.660 0.000 0.000 0.294 212 W C 1.552 177.809 176.519 -0.437 0.000 1.181 212 W CA 0.187 57.368 57.345 -0.274 0.000 1.373 212 W CB 0.099 29.253 29.460 -0.509 0.000 1.112 212 W HN -0.107 nan 8.180 nan 0.000 0.545 213 I N 1.349 121.617 120.570 -0.503 0.000 2.361 213 I HA -0.221 3.950 4.170 0.002 0.000 0.251 213 I C 2.362 178.105 176.117 -0.623 0.000 1.133 213 I CA 1.620 62.572 61.300 -0.581 0.000 1.413 213 I CB -1.225 36.580 38.000 -0.326 0.000 1.073 213 I HN 0.110 nan 8.210 nan 0.000 0.424 214 R N -1.466 118.687 120.500 -0.578 0.000 2.335 214 R HA 0.013 4.354 4.340 0.002 0.000 0.210 214 R C 0.954 176.692 176.300 -0.938 0.000 0.892 214 R CA 0.410 56.069 56.100 -0.735 0.000 1.048 214 R CB 0.519 30.323 30.300 -0.825 0.000 1.067 214 R HN 0.192 nan 8.270 nan 0.000 0.524 215 Y N -2.405 117.756 120.300 -0.233 0.000 2.563 215 Y HA 0.244 4.795 4.550 0.001 0.000 0.273 215 Y C -0.235 175.638 175.900 -0.044 0.000 1.034 215 Y CA -0.653 57.391 58.100 -0.093 0.000 1.217 215 Y CB 0.548 38.989 38.460 -0.031 0.000 1.380 215 Y HN 0.039 nan 8.280 nan 0.000 0.568 216 H N 0.597 119.552 119.070 -0.192 0.000 2.791 216 H HA -0.144 4.415 4.556 0.004 0.000 0.302 216 H C -0.266 175.202 175.328 0.235 0.000 1.198 216 H CA 1.086 56.925 56.048 -0.348 0.000 1.145 216 H CB -1.057 28.444 29.762 -0.436 0.000 1.385 216 H HN 0.413 nan 8.280 nan 0.000 0.409 217 R N -0.221 120.530 120.500 0.418 0.000 2.698 217 R HA 0.579 4.920 4.340 0.002 0.000 0.275 217 R C -0.947 175.595 176.300 0.403 0.000 1.001 217 R CA -0.771 55.524 56.100 0.324 0.000 0.896 217 R CB 2.595 32.989 30.300 0.156 0.000 1.218 217 R HN 0.181 nan 8.270 nan 0.000 0.462 218 Y N -2.136 118.263 120.300 0.165 0.000 2.774 218 Y HA 0.462 5.013 4.550 0.001 0.000 0.346 218 Y C -1.687 174.253 175.900 0.066 0.000 1.222 218 Y CA -1.327 56.860 58.100 0.145 0.000 1.088 218 Y CB 0.877 39.399 38.460 0.103 0.000 1.354 218 Y HN 0.538 nan 8.280 nan 0.000 0.455 219 H N 0.301 119.565 119.070 0.323 0.000 2.529 219 H HA 0.536 5.093 4.556 0.003 0.000 0.348 219 H C 0.889 176.437 175.328 0.366 0.000 1.152 219 H CA -0.061 56.161 56.048 0.290 0.000 1.202 219 H CB 2.160 32.022 29.762 0.167 0.000 1.562 219 H HN 1.024 nan 8.280 nan 0.000 0.515 220 G N 1.495 110.554 108.800 0.431 0.000 2.545 220 G HA2 -0.284 3.677 3.960 0.002 0.000 0.217 220 G HA3 -0.284 3.677 3.960 0.002 0.000 0.217 220 G C 1.415 176.436 174.900 0.201 0.000 1.218 220 G CA 0.651 45.884 45.100 0.221 0.000 0.787 220 G HN 0.559 nan 8.290 nan 0.000 0.571 221 R N 0.333 120.940 120.500 0.178 0.000 2.096 221 R HA 0.003 4.344 4.340 0.002 0.000 0.235 221 R C 3.042 179.470 176.300 0.214 0.000 1.127 221 R CA 1.333 57.581 56.100 0.247 0.000 0.968 221 R CB -0.341 30.094 30.300 0.225 0.000 0.861 221 R HN 0.329 nan 8.270 nan 0.000 0.440 222 S N 1.009 116.822 115.700 0.188 0.000 2.356 222 S HA -0.147 4.324 4.470 0.002 0.000 0.223 222 S C 2.153 176.844 174.600 0.153 0.000 1.032 222 S CA 1.307 59.593 58.200 0.145 0.000 1.005 222 S CB -0.226 63.074 63.200 0.166 0.000 0.867 222 S HN 0.487 nan 8.310 nan 0.000 0.449 223 A N 1.549 124.470 122.820 0.169 0.000 1.930 223 A HA 0.196 4.517 4.320 0.002 0.000 0.217 223 A C 2.347 180.014 177.584 0.138 0.000 1.175 223 A CA 1.550 53.634 52.037 0.079 0.000 0.627 223 A CB -1.028 17.895 19.000 -0.128 0.000 0.815 223 A HN 0.508 nan 8.150 nan 0.000 0.443 224 A N -0.475 122.447 122.820 0.170 0.000 1.972 224 A HA -0.005 4.316 4.320 0.002 0.000 0.219 224 A C 2.178 179.838 177.584 0.127 0.000 1.169 224 A CA 1.765 53.929 52.037 0.211 0.000 0.635 224 A CB -0.809 18.439 19.000 0.414 0.000 0.810 224 A HN 0.382 nan 8.150 nan 0.000 0.446 225 V N -1.177 118.753 119.914 0.028 0.000 2.427 225 V HA -0.240 3.881 4.120 0.002 0.000 0.248 225 V C 2.237 178.355 176.094 0.040 0.000 1.051 225 V CA 1.641 63.878 62.300 -0.105 0.000 1.048 225 V CB -0.916 30.788 31.823 -0.198 0.000 0.666 225 V HN 0.881 nan 8.190 nan 0.000 0.456 226 W N 1.742 123.022 121.300 -0.033 0.000 2.355 226 W HA -0.239 4.423 4.660 0.003 0.000 0.309 226 W C 2.733 179.274 176.519 0.037 0.000 1.206 226 W CA 2.462 59.806 57.345 -0.002 0.000 1.284 226 W CB -0.472 28.986 29.460 -0.004 0.000 1.145 226 W HN 0.503 nan 8.180 nan 0.000 0.502 227 S N 0.920 116.780 115.700 0.267 0.000 2.368 227 S HA -0.229 4.242 4.470 0.002 0.000 0.225 227 S C 2.103 176.814 174.600 0.184 0.000 1.030 227 S CA 1.507 59.870 58.200 0.271 0.000 0.999 227 S CB -1.135 62.244 63.200 0.299 0.000 0.844 227 S HN 0.346 nan 8.310 nan 0.000 0.459 228 L N 1.477 122.785 121.223 0.142 0.000 2.131 228 L HA 0.019 4.360 4.340 0.002 0.000 0.210 228 L C 2.985 179.967 176.870 0.187 0.000 1.092 228 L CA 1.122 56.098 54.840 0.227 0.000 0.759 228 L CB -1.230 40.935 42.059 0.178 0.000 0.903 228 L HN 0.543 nan 8.230 nan 0.000 0.435 229 G N 0.268 109.040 108.800 -0.046 0.000 2.422 229 G HA2 -0.189 3.772 3.960 0.002 0.000 0.218 229 G HA3 -0.189 3.772 3.960 0.002 0.000 0.218 229 G C 1.525 176.239 174.900 -0.311 0.000 1.146 229 G CA 0.323 45.284 45.100 -0.231 0.000 0.769 229 G HN 0.151 nan 8.290 nan 0.000 0.547 230 I N 0.414 120.775 120.570 -0.348 0.000 2.252 230 I HA -0.039 4.132 4.170 0.002 0.000 0.245 230 I C 2.603 178.650 176.117 -0.117 0.000 1.102 230 I CA 0.618 61.684 61.300 -0.390 0.000 1.385 230 I CB -1.055 36.615 38.000 -0.550 0.000 1.064 230 I HN 0.149 nan 8.210 nan 0.000 0.414 231 L N 0.857 122.149 121.223 0.115 0.000 2.012 231 L HA -0.181 4.160 4.340 0.002 0.000 0.210 231 L C 2.399 179.339 176.870 0.116 0.000 1.073 231 L CA 1.710 56.698 54.840 0.246 0.000 0.748 231 L CB -0.801 41.458 42.059 0.333 0.000 0.891 231 L HN 0.120 nan 8.230 nan 0.000 0.431 232 L N -1.819 119.385 121.223 -0.033 0.000 2.017 232 L HA -0.277 4.064 4.340 0.002 0.000 0.208 232 L C 2.546 179.288 176.870 -0.212 0.000 1.073 232 L CA 1.733 56.370 54.840 -0.337 0.000 0.745 232 L CB -0.444 41.100 42.059 -0.858 0.000 0.894 232 L HN 0.444 nan 8.230 nan 0.000 0.432 233 Y N 0.691 120.819 120.300 -0.288 0.000 2.224 233 Y HA -0.336 4.215 4.550 0.002 0.000 0.289 233 Y C 2.225 178.014 175.900 -0.186 0.000 1.146 233 Y CA 2.134 60.075 58.100 -0.264 0.000 1.182 233 Y CB -0.217 37.994 38.460 -0.416 0.000 0.983 233 Y HN 0.376 nan 8.280 nan 0.000 0.524 234 D N -0.474 119.944 120.400 0.031 0.000 2.178 234 D HA -0.206 4.435 4.640 0.002 0.000 0.201 234 D C 1.977 178.267 176.300 -0.016 0.000 0.980 234 D CA 1.717 55.737 54.000 0.032 0.000 0.842 234 D CB -0.132 40.733 40.800 0.110 0.000 0.948 234 D HN 0.440 nan 8.370 nan 0.000 0.472 235 M N -0.328 119.271 119.600 -0.002 0.000 2.156 235 M HA -0.068 4.413 4.480 0.002 0.000 0.264 235 M C 2.266 178.538 176.300 -0.047 0.000 1.067 235 M CA 1.078 56.398 55.300 0.034 0.000 1.131 235 M CB -0.051 32.612 32.600 0.104 0.000 1.368 235 M HN 0.089 nan 8.290 nan 0.000 0.416 236 V N -3.957 115.872 119.914 -0.141 0.000 2.951 236 V HA -0.055 4.066 4.120 0.002 0.000 0.255 236 V C 1.559 177.517 176.094 -0.226 0.000 1.088 236 V CA 0.879 63.078 62.300 -0.169 0.000 1.109 236 V CB -0.722 30.971 31.823 -0.216 0.000 0.724 236 V HN 0.529 nan 8.190 nan 0.000 0.471 237 C N 0.746 119.840 119.300 -0.344 0.000 3.230 237 C HA 0.689 5.150 4.460 0.002 0.000 0.300 237 C C 2.116 176.993 174.990 -0.187 0.000 1.292 237 C CA 0.296 59.105 59.018 -0.348 0.000 1.707 237 C CB -0.366 26.926 27.740 -0.746 0.000 2.181 237 C HN 0.932 nan 8.230 nan 0.000 0.655 238 G N 1.244 109.961 108.800 -0.138 0.000 2.179 238 G HA2 -0.182 3.779 3.960 0.002 0.000 0.260 238 G HA3 -0.182 3.779 3.960 0.002 0.000 0.260 238 G C -0.384 174.479 174.900 -0.061 0.000 0.977 238 G CA 0.806 45.856 45.100 -0.083 0.000 0.641 238 G HN 0.506 nan 8.290 nan 0.000 0.533 239 D N -0.790 119.587 120.400 -0.038 0.000 2.639 239 D HA 0.513 5.154 4.640 0.002 0.000 0.271 239 D C 0.377 176.734 176.300 0.095 0.000 1.254 239 D CA -0.228 53.786 54.000 0.023 0.000 0.810 239 D CB 1.325 42.142 40.800 0.029 0.000 1.351 239 D HN 0.659 nan 8.370 nan 0.000 0.427 240 I N -0.800 119.792 120.570 0.037 0.000 2.532 240 I HA 0.469 4.641 4.170 0.002 0.000 0.292 240 I C -1.570 174.403 176.117 -0.240 0.000 1.014 240 I CA -1.483 59.758 61.300 -0.098 0.000 1.340 240 I CB 1.503 39.365 38.000 -0.230 0.000 1.422 240 I HN 0.159 nan 8.210 nan 0.000 0.528 241 P HA 0.001 nan 4.420 nan 0.000 0.215 241 P C -0.002 176.913 177.300 -0.641 0.000 1.157 241 P CA 1.213 63.612 63.100 -1.168 0.000 0.856 241 P CB 0.057 30.411 31.700 -2.243 0.000 0.786 242 F N -0.172 119.591 119.950 -0.312 0.000 2.443 242 F HA 0.385 4.914 4.527 0.002 0.000 0.335 242 F C 1.604 177.297 175.800 -0.179 0.000 1.104 242 F CA -1.135 56.748 58.000 -0.196 0.000 1.013 242 F CB 0.987 39.923 39.000 -0.108 0.000 1.136 242 F HN -0.194 nan 8.300 nan 0.000 0.470 243 E N 1.280 121.455 120.200 -0.041 0.000 2.228 243 E HA 0.062 4.413 4.350 0.002 0.000 0.197 243 E C -0.233 176.213 176.600 -0.256 0.000 0.909 243 E CA 0.737 56.985 56.400 -0.253 0.000 0.911 243 E CB 0.194 29.567 29.700 -0.545 0.000 0.887 243 E HN 0.778 nan 8.360 nan 0.000 0.481 244 H N -0.239 118.870 119.070 0.065 0.000 2.615 244 H HA 0.243 4.799 4.556 0.002 0.000 0.346 244 H C 0.278 175.606 175.328 -0.001 0.000 1.200 244 H CA -0.662 55.404 56.048 0.030 0.000 1.264 244 H CB 1.080 30.846 29.762 0.007 0.000 1.699 244 H HN -0.151 nan 8.280 nan 0.000 0.567 245 D N 0.868 121.336 120.400 0.115 0.000 2.218 245 D HA -0.121 4.520 4.640 0.002 0.000 0.204 245 D C 1.287 177.550 176.300 -0.062 0.000 0.976 245 D CA 1.078 55.076 54.000 -0.003 0.000 0.853 245 D CB 0.020 40.800 40.800 -0.033 0.000 0.939 245 D HN 0.577 nan 8.370 nan 0.000 0.481 246 E N 0.982 121.171 120.200 -0.019 0.000 2.072 246 E HA -0.132 4.219 4.350 0.002 0.000 0.191 246 E C 1.939 178.472 176.600 -0.112 0.000 0.985 246 E CA 0.851 57.215 56.400 -0.059 0.000 0.801 246 E CB -0.221 29.466 29.700 -0.022 0.000 0.750 246 E HN 0.432 nan 8.360 nan 0.000 0.452 247 E N 0.331 120.472 120.200 -0.098 0.000 2.150 247 E HA -0.106 4.245 4.350 0.002 0.000 0.193 247 E C 2.075 178.268 176.600 -0.677 0.000 0.985 247 E CA 0.719 56.982 56.400 -0.229 0.000 0.814 247 E CB -0.113 29.567 29.700 -0.033 0.000 0.752 247 E HN 0.292 nan 8.360 nan 0.000 0.466 248 I N 1.646 121.907 120.570 -0.515 0.000 2.202 248 I HA -0.220 3.952 4.170 0.002 0.000 0.242 248 I C 2.690 178.559 176.117 -0.412 0.000 1.091 248 I CA 1.032 62.003 61.300 -0.548 0.000 1.368 248 I CB -0.420 37.481 38.000 -0.164 0.000 1.058 248 I HN 0.169 nan 8.210 nan 0.000 0.410 249 I N -0.989 119.401 120.570 -0.300 0.000 2.546 249 I HA -0.172 3.999 4.170 0.002 0.000 0.255 249 I C 2.682 178.685 176.117 -0.191 0.000 1.163 249 I CA 1.176 62.328 61.300 -0.246 0.000 1.457 249 I CB -0.493 37.376 38.000 -0.218 0.000 1.092 249 I HN 0.143 nan 8.210 nan 0.000 0.434 250 R N 1.857 122.234 120.500 -0.205 0.000 2.057 250 R HA 0.017 4.358 4.340 0.002 0.000 0.229 250 R C 1.754 177.982 176.300 -0.120 0.000 1.136 250 R CA 1.635 57.652 56.100 -0.140 0.000 0.952 250 R CB -0.336 29.890 30.300 -0.124 0.000 0.848 250 R HN 0.550 nan 8.270 nan 0.000 0.430 251 G N 0.761 109.406 108.800 -0.258 0.000 2.147 251 G HA2 -0.303 3.658 3.960 0.002 0.000 0.244 251 G HA3 -0.303 3.658 3.960 0.002 0.000 0.244 251 G C -0.303 174.658 174.900 0.102 0.000 1.005 251 G CA 0.517 45.560 45.100 -0.095 0.000 0.713 251 G HN 0.490 nan 8.290 nan 0.000 0.515 252 Q N 0.259 120.099 119.800 0.066 0.000 2.288 252 Q HA 0.553 4.894 4.340 0.002 0.000 0.258 252 Q C 0.003 176.128 176.000 0.209 0.000 0.957 252 Q CA -0.324 55.554 55.803 0.126 0.000 0.919 252 Q CB 1.381 30.169 28.738 0.083 0.000 1.185 252 Q HN 0.382 nan 8.270 nan 0.000 0.408 253 V N 6.635 126.614 119.914 0.108 0.000 2.328 253 V HA 0.359 4.480 4.120 0.002 0.000 0.278 253 V C -0.602 175.461 176.094 -0.052 0.000 1.021 253 V CA -0.657 61.587 62.300 -0.093 0.000 0.838 253 V CB 0.289 31.951 31.823 -0.268 0.000 0.999 253 V HN 0.766 nan 8.190 nan 0.000 0.447 254 F N 5.913 125.747 119.950 -0.194 0.000 2.421 254 F HA 0.699 5.227 4.527 0.002 0.000 0.337 254 F C -0.696 175.026 175.800 -0.130 0.000 1.105 254 F CA -0.898 57.060 58.000 -0.070 0.000 1.049 254 F CB 1.023 40.016 39.000 -0.011 0.000 1.139 254 F HN 0.353 nan 8.300 nan 0.000 0.479 255 F N 5.945 125.459 119.950 -0.726 0.000 2.404 255 F HA 0.374 4.903 4.527 0.002 0.000 0.354 255 F C 1.161 176.489 175.800 -0.787 0.000 1.122 255 F CA -0.488 57.209 58.000 -0.505 0.000 1.080 255 F CB 1.503 40.286 39.000 -0.362 0.000 1.131 255 F HN 0.553 nan 8.300 nan 0.000 0.471 256 R N 0.527 120.955 120.500 -0.120 0.000 2.276 256 R HA 0.212 4.553 4.340 0.002 0.000 0.196 256 R C -0.102 176.197 176.300 -0.001 0.000 0.961 256 R CA 0.314 56.455 56.100 0.069 0.000 1.024 256 R CB 0.182 30.609 30.300 0.211 0.000 0.940 256 R HN 0.432 nan 8.270 nan 0.000 0.480 257 Q N 0.924 120.694 119.800 -0.049 0.000 2.416 257 Q HA 0.289 4.630 4.340 0.002 0.000 0.279 257 Q C -0.869 175.075 176.000 -0.094 0.000 1.101 257 Q CA -1.117 54.648 55.803 -0.064 0.000 0.830 257 Q CB 1.717 30.402 28.738 -0.087 0.000 1.402 257 Q HN -0.019 nan 8.270 nan 0.000 0.445 258 R N 1.493 121.937 120.500 -0.092 0.000 2.399 258 R HA 0.210 4.551 4.340 0.002 0.000 0.324 258 R C -1.179 175.028 176.300 -0.156 0.000 1.030 258 R CA 0.192 56.222 56.100 -0.116 0.000 0.984 258 R CB -0.687 29.566 30.300 -0.080 0.000 0.961 258 R HN 0.319 nan 8.270 nan 0.000 0.433 259 V N 3.840 123.601 119.914 -0.254 0.000 2.680 259 V HA 0.232 4.353 4.120 0.002 0.000 0.309 259 V C 0.634 176.543 176.094 -0.308 0.000 1.052 259 V CA -0.779 61.325 62.300 -0.328 0.000 0.908 259 V CB 1.958 33.426 31.823 -0.591 0.000 1.001 259 V HN 0.950 nan 8.190 nan 0.000 0.431 263 C N 1.781 120.875 119.300 -0.343 0.000 2.425 263 C HA -0.042 4.419 4.460 0.002 0.000 0.277 263 C C 2.461 177.122 174.990 -0.549 0.000 1.280 263 C CA 1.641 60.100 59.018 -0.931 0.000 1.744 263 C CB -0.758 26.262 27.740 -1.199 0.000 1.989 263 C HN 0.501 nan 8.230 nan 0.000 0.491 264 Q N -0.757 118.779 119.800 -0.440 0.000 2.096 264 Q HA -0.248 4.093 4.340 0.002 0.000 0.204 264 Q C 2.229 178.203 176.000 -0.045 0.000 0.982 264 Q CA 1.983 57.573 55.803 -0.355 0.000 0.850 264 Q CB -0.614 27.762 28.738 -0.604 0.000 0.901 264 Q HN 0.830 nan 8.270 nan 0.000 0.422 265 H N 0.910 119.933 119.070 -0.078 0.000 2.267 265 H HA -0.160 4.397 4.556 0.002 0.000 0.297 265 H C 2.184 177.579 175.328 0.112 0.000 1.080 265 H CA 1.633 57.715 56.048 0.057 0.000 1.278 265 H CB -0.102 29.744 29.762 0.139 0.000 1.365 265 H HN 0.221 nan 8.280 nan 0.000 0.489 266 L N 1.272 122.549 121.223 0.090 0.000 2.042 266 L HA -0.161 4.180 4.340 0.002 0.000 0.210 266 L C 2.608 179.405 176.870 -0.123 0.000 1.076 266 L CA 1.412 56.169 54.840 -0.137 0.000 0.749 266 L CB -0.844 40.799 42.059 -0.692 0.000 0.893 266 L HN 0.339 nan 8.230 nan 0.000 0.432 267 I N -0.833 119.625 120.570 -0.187 0.000 2.179 267 I HA -0.302 3.869 4.170 0.002 0.000 0.242 267 I C 2.549 178.616 176.117 -0.083 0.000 1.088 267 I CA 1.324 62.534 61.300 -0.150 0.000 1.357 267 I CB -0.365 37.620 38.000 -0.025 0.000 1.051 267 I HN 0.253 nan 8.210 nan 0.000 0.409 268 R N -0.543 119.953 120.500 -0.006 0.000 2.189 268 R HA -0.193 4.148 4.340 0.002 0.000 0.223 268 R C 2.060 178.399 176.300 0.064 0.000 1.092 268 R CA 1.063 57.169 56.100 0.009 0.000 0.989 268 R CB -0.273 30.048 30.300 0.035 0.000 0.876 268 R HN 0.463 nan 8.270 nan 0.000 0.457 269 W N 0.679 121.863 121.300 -0.194 0.000 2.443 269 W HA -0.096 4.565 4.660 0.002 0.000 0.296 269 W C 1.693 178.173 176.519 -0.065 0.000 1.202 269 W CA -0.087 57.168 57.345 -0.149 0.000 1.312 269 W CB -0.686 28.662 29.460 -0.186 0.000 1.120 269 W HN -0.034 nan 8.180 nan 0.000 0.536 270 C N 0.247 119.539 119.300 -0.013 0.000 2.432 270 C HA -0.062 4.399 4.460 0.002 0.000 0.280 270 C C 2.396 177.358 174.990 -0.047 0.000 1.353 270 C CA 0.593 59.538 59.018 -0.121 0.000 1.766 270 C CB -1.427 26.219 27.740 -0.157 0.000 1.924 270 C HN 0.110 nan 8.230 nan 0.000 0.509 271 L N 0.911 122.080 121.223 -0.091 0.000 2.685 271 L HA 0.241 4.582 4.340 0.002 0.000 0.233 271 L C 1.223 178.268 176.870 0.293 0.000 1.173 271 L CA -0.402 54.332 54.840 -0.177 0.000 0.961 271 L CB -0.594 41.203 42.059 -0.436 0.000 1.217 271 L HN 0.148 nan 8.230 nan 0.000 0.478 272 A N 0.118 123.108 122.820 0.283 0.000 2.545 272 A HA 0.060 4.382 4.320 0.002 0.000 0.253 272 A C 1.144 178.928 177.584 0.334 0.000 1.074 272 A CA -0.197 52.012 52.037 0.288 0.000 0.760 272 A CB 0.281 19.449 19.000 0.280 0.000 1.005 272 A HN 0.232 nan 8.150 nan 0.000 0.506 273 L N 2.398 123.775 121.223 0.258 0.000 1.989 273 L HA -0.112 4.229 4.340 0.002 0.000 0.211 273 L C 2.014 178.942 176.870 0.097 0.000 1.071 273 L CA 1.815 56.748 54.840 0.154 0.000 0.749 273 L CB -0.568 41.543 42.059 0.086 0.000 0.890 273 L HN 0.800 nan 8.230 nan 0.000 0.431 274 R N 0.532 121.097 120.500 0.108 0.000 2.351 274 R HA 0.017 4.358 4.340 0.002 0.000 0.318 274 R C -1.644 174.720 176.300 0.106 0.000 1.055 274 R CA -1.162 54.992 56.100 0.090 0.000 0.968 274 R CB 0.711 31.061 30.300 0.083 0.000 0.974 274 R HN 0.016 nan 8.270 nan 0.000 0.439 275 P HA -0.113 nan 4.420 nan 0.000 0.216 275 P C 0.646 177.994 177.300 0.079 0.000 1.150 275 P CA 1.233 64.388 63.100 0.093 0.000 0.837 275 P CB 0.289 32.042 31.700 0.089 0.000 0.786 276 S N -0.673 115.065 115.700 0.064 0.000 2.447 276 S HA -0.109 4.362 4.470 0.002 0.000 0.233 276 S C 1.325 175.988 174.600 0.105 0.000 1.006 276 S CA 1.166 59.402 58.200 0.059 0.000 0.957 276 S CB -0.847 62.377 63.200 0.039 0.000 0.773 276 S HN 0.233 nan 8.310 nan 0.000 0.507 277 D N 1.083 121.566 120.400 0.138 0.000 2.347 277 D HA 0.061 4.702 4.640 0.002 0.000 0.215 277 D C 0.781 177.264 176.300 0.304 0.000 0.976 277 D CA 0.365 54.495 54.000 0.217 0.000 0.884 277 D CB 0.047 40.964 40.800 0.196 0.000 0.915 277 D HN 0.351 nan 8.370 nan 0.000 0.526 278 R N 1.088 121.679 120.500 0.153 0.000 2.641 278 R HA 0.249 4.590 4.340 0.002 0.000 0.269 278 R C -2.221 173.930 176.300 -0.250 0.000 1.074 278 R CA -1.288 54.800 56.100 -0.020 0.000 1.133 278 R CB 0.030 30.330 30.300 -0.001 0.000 1.029 278 R HN -0.051 nan 8.270 nan 0.000 0.488 279 P HA -0.009 nan 4.420 nan 0.000 0.271 279 P C -0.420 176.616 177.300 -0.441 0.000 1.233 279 P CA -0.156 62.376 63.100 -0.947 0.000 0.789 279 P CB 0.530 31.394 31.700 -1.393 0.000 0.951 280 T N -2.313 112.070 114.554 -0.284 0.000 2.927 280 T HA 0.335 4.686 4.350 0.002 0.000 0.281 280 T C 0.893 175.494 174.700 -0.164 0.000 0.998 280 T CA -0.322 61.695 62.100 -0.137 0.000 1.019 280 T CB 0.105 68.985 68.868 0.020 0.000 1.061 280 T HN 0.084 nan 8.240 nan 0.000 0.518 281 F N 0.078 119.996 119.950 -0.053 0.000 2.202 281 F HA 0.008 4.536 4.527 0.001 0.000 0.301 281 F C 2.672 178.433 175.800 -0.066 0.000 1.082 281 F CA 1.665 59.620 58.000 -0.076 0.000 1.313 281 F CB -0.345 38.612 39.000 -0.071 0.000 1.024 281 F HN 0.811 nan 8.300 nan 0.000 0.495 282 E N 0.544 120.833 120.200 0.147 0.000 2.077 282 E HA -0.219 4.132 4.350 0.002 0.000 0.193 282 E C 1.952 178.615 176.600 0.106 0.000 0.989 282 E CA 1.482 57.945 56.400 0.105 0.000 0.800 282 E CB -0.082 29.678 29.700 0.101 0.000 0.746 282 E HN 0.498 nan 8.360 nan 0.000 0.452 283 E N 0.266 120.507 120.200 0.069 0.000 2.106 283 E HA -0.150 4.201 4.350 0.002 0.000 0.192 283 E C 2.228 178.907 176.600 0.132 0.000 0.984 283 E CA 0.975 57.437 56.400 0.104 0.000 0.806 283 E CB -0.028 29.672 29.700 0.000 0.000 0.750 283 E HN 0.409 nan 8.360 nan 0.000 0.458 284 I N 1.178 121.753 120.570 0.009 0.000 2.252 284 I HA -0.283 3.888 4.170 0.002 0.000 0.245 284 I C 2.340 178.630 176.117 0.288 0.000 1.102 284 I CA 1.255 62.615 61.300 0.099 0.000 1.385 284 I CB -0.269 37.721 38.000 -0.015 0.000 1.064 284 I HN 0.101 nan 8.210 nan 0.000 0.414 285 Q N 0.343 120.266 119.800 0.206 0.000 2.311 285 Q HA -0.101 4.240 4.340 0.002 0.000 0.203 285 Q C 1.540 177.798 176.000 0.431 0.000 0.954 285 Q CA 1.006 56.991 55.803 0.304 0.000 0.885 285 Q CB -0.156 28.557 28.738 -0.042 0.000 0.963 285 Q HN 0.611 nan 8.270 nan 0.000 0.471 286 N N -0.305 118.590 118.700 0.325 0.000 2.415 286 N HA -0.073 4.668 4.740 0.002 0.000 0.176 286 N C 0.396 176.101 175.510 0.324 0.000 1.042 286 N CA -0.180 53.044 53.050 0.291 0.000 0.902 286 N CB 0.160 38.783 38.487 0.226 0.000 0.986 286 N HN 0.192 nan 8.380 nan 0.000 0.447 287 H N 2.670 121.932 119.070 0.320 0.000 3.092 287 H HA -0.032 4.525 4.556 0.002 0.000 0.332 287 H C -1.499 174.011 175.328 0.302 0.000 1.029 287 H CA -0.645 55.620 56.048 0.361 0.000 1.376 287 H CB 1.115 31.152 29.762 0.458 0.000 1.329 287 H HN 0.130 nan 8.280 nan 0.000 0.598 288 P HA -0.175 nan 4.420 nan 0.000 0.218 288 P C 1.627 179.102 177.300 0.291 0.000 1.148 288 P CA 1.237 64.402 63.100 0.109 0.000 0.822 288 P CB -0.287 31.384 31.700 -0.048 0.000 0.784 289 W N 0.291 121.831 121.300 0.401 0.000 2.421 289 W HA -0.023 4.638 4.660 0.002 0.000 0.270 289 W C 1.694 178.347 176.519 0.222 0.000 1.233 289 W CA 1.162 58.677 57.345 0.283 0.000 1.226 289 W CB -0.463 29.168 29.460 0.286 0.000 1.121 289 W HN -0.227 nan 8.180 nan 0.000 0.579 290 M N 0.896 120.696 119.600 0.334 0.000 2.494 290 M HA 0.083 4.564 4.480 0.002 0.000 0.232 290 M C 0.133 176.419 176.300 -0.023 0.000 1.137 290 M CA 0.651 56.066 55.300 0.192 0.000 1.012 290 M CB -0.769 32.182 32.600 0.585 0.000 1.567 290 M HN -0.173 nan 8.290 nan 0.000 0.486 291 Q N 0.877 120.637 119.800 -0.066 0.000 2.259 291 Q HA 0.163 4.504 4.340 0.002 0.000 0.246 291 Q C -0.119 175.744 176.000 -0.227 0.000 0.920 291 Q CA 0.190 55.914 55.803 -0.131 0.000 0.895 291 Q CB 0.818 29.531 28.738 -0.043 0.000 1.220 291 Q HN 0.240 nan 8.270 nan 0.000 0.439 292 D N -0.012 120.240 120.400 -0.247 0.000 2.760 292 D HA -0.152 4.489 4.640 0.002 0.000 0.244 292 D C -0.559 175.563 176.300 -0.297 0.000 1.123 292 D CA 0.393 54.253 54.000 -0.233 0.000 0.719 292 D CB -1.138 39.564 40.800 -0.164 0.000 1.045 292 D HN 0.282 nan 8.370 nan 0.000 0.426 293 V N 0.605 120.262 119.914 -0.428 0.000 2.649 293 V HA 0.277 4.398 4.120 0.002 0.000 0.292 293 V C 0.834 176.752 176.094 -0.293 0.000 1.055 293 V CA -0.573 61.465 62.300 -0.436 0.000 1.023 293 V CB 1.182 32.556 31.823 -0.750 0.000 0.992 293 V HN 0.211 nan 8.190 nan 0.000 0.480 294 L N 6.572 127.681 121.223 -0.189 0.000 2.456 294 L HA 0.252 4.593 4.340 0.002 0.000 0.272 294 L C 0.289 177.112 176.870 -0.077 0.000 1.189 294 L CA -0.111 54.668 54.840 -0.101 0.000 0.846 294 L CB 0.392 42.429 42.059 -0.037 0.000 1.111 294 L HN 0.521 nan 8.230 nan 0.000 0.475 295 L N 3.793 124.990 121.223 -0.045 0.000 2.473 295 L HA 0.047 4.388 4.340 0.002 0.000 0.268 295 L C -1.276 175.613 176.870 0.031 0.000 1.215 295 L CA -1.349 53.488 54.840 -0.006 0.000 0.823 295 L CB 0.068 42.127 42.059 -0.000 0.000 1.099 295 L HN 0.439 nan 8.230 nan 0.000 0.483 296 P HA -0.195 nan 4.420 nan 0.000 0.215 296 P C 1.239 178.581 177.300 0.071 0.000 1.157 296 P CA 1.051 64.193 63.100 0.069 0.000 0.874 296 P CB 0.139 31.868 31.700 0.049 0.000 0.790 297 Q N -0.126 119.709 119.800 0.059 0.000 2.084 297 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 297 Q C 2.084 178.136 176.000 0.086 0.000 0.978 297 Q CA 1.531 57.380 55.803 0.076 0.000 0.844 297 Q CB -0.623 28.150 28.738 0.059 0.000 0.898 297 Q HN 0.470 nan 8.270 nan 0.000 0.426 298 E N -0.424 119.812 120.200 0.059 0.000 2.058 298 E HA -0.153 4.198 4.350 0.002 0.000 0.194 298 E C 1.961 178.609 176.600 0.081 0.000 0.997 298 E CA 1.629 58.059 56.400 0.050 0.000 0.801 298 E CB -0.116 29.596 29.700 0.020 0.000 0.746 298 E HN 0.322 nan 8.360 nan 0.000 0.450 299 T N 1.010 115.626 114.554 0.103 0.000 2.788 299 T HA -0.148 4.203 4.350 0.002 0.000 0.268 299 T C 2.009 176.815 174.700 0.175 0.000 1.044 299 T CA 1.214 63.414 62.100 0.166 0.000 1.139 299 T CB -0.199 68.745 68.868 0.127 0.000 0.867 299 T HN 0.269 nan 8.240 nan 0.000 0.454 300 A N 1.656 124.552 122.820 0.128 0.000 1.898 300 A HA -0.104 4.217 4.320 0.002 0.000 0.216 300 A C 2.217 179.882 177.584 0.136 0.000 1.181 300 A CA 1.435 53.511 52.037 0.066 0.000 0.620 300 A CB -0.447 18.571 19.000 0.030 0.000 0.819 300 A HN 0.566 nan 8.150 nan 0.000 0.442 301 E N -0.358 119.994 120.200 0.254 0.000 2.072 301 E HA -0.090 4.261 4.350 0.002 0.000 0.191 301 E C 1.796 178.456 176.600 0.099 0.000 0.985 301 E CA 1.206 57.773 56.400 0.277 0.000 0.801 301 E CB -0.222 29.556 29.700 0.129 0.000 0.750 301 E HN 0.694 nan 8.360 nan 0.000 0.452 302 I N 0.161 120.728 120.570 -0.005 0.000 2.716 302 I HA -0.134 4.037 4.170 0.002 0.000 0.259 302 I C 1.713 177.600 176.117 -0.384 0.000 1.172 302 I CA 0.839 62.005 61.300 -0.224 0.000 1.478 302 I CB 0.021 37.814 38.000 -0.345 0.000 1.104 302 I HN 0.168 nan 8.210 nan 0.000 0.439 303 H N -0.948 118.146 119.070 0.041 0.000 3.440 303 H HA 0.346 4.903 4.556 0.002 0.000 0.259 303 H C 1.629 177.018 175.328 0.102 0.000 1.120 303 H CA 0.313 56.392 56.048 0.053 0.000 1.191 303 H CB 1.406 31.176 29.762 0.015 0.000 1.537 303 H HN 0.249 nan 8.280 nan 0.000 0.547 304 L N -0.782 120.529 121.223 0.147 0.000 2.730 304 L HA 0.188 4.530 4.340 0.002 0.000 0.236 304 L C 0.577 177.425 176.870 -0.038 0.000 1.061 304 L CA 0.071 54.954 54.840 0.072 0.000 0.898 304 L CB 0.303 42.351 42.059 -0.019 0.000 1.270 304 L HN 0.076 nan 8.230 nan 0.000 0.500 305 H N 0.000 119.116 119.070 0.077 0.000 2.539 305 H HA 0.000 4.557 4.556 0.002 0.000 0.296 305 H CA 0.000 56.076 56.048 0.047 0.000 1.023 305 H CB 0.000 29.779 29.762 0.028 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496