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 1c9p_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcAAN SIPYQVSLNX XSGSHFcGGS LINSQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFINA AKIITHPNFN GNTLDNDIML IKLSSPATLD 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 0.000 176.111 176.117 -0.010 0.000 1.063 16 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.054 0.000 1.214 17 V N 4.259 124.185 119.914 0.020 0.000 2.432 17 V HA 0.653 4.773 4.120 0.000 0.000 0.275 17 V C 1.252 177.370 176.094 0.039 0.000 1.043 17 V CA 0.515 62.827 62.300 0.021 0.000 0.925 17 V CB 1.142 32.985 31.823 0.034 0.000 0.985 17 V HN 1.123 nan 8.190 nan 0.000 0.466 18 G N 3.508 112.322 108.800 0.024 0.000 2.225 18 G HA2 -0.101 3.859 3.960 0.000 0.000 0.264 18 G HA3 -0.101 3.859 3.960 0.000 0.000 0.264 18 G C 0.366 175.301 174.900 0.058 0.000 1.060 18 G CA 0.168 45.285 45.100 0.028 0.000 0.833 18 G HN 1.320 nan 8.290 nan 0.000 0.498 19 G N -0.894 107.935 108.800 0.049 0.000 2.971 19 G HA2 0.958 4.918 3.960 0.000 0.000 0.235 19 G HA3 0.958 4.918 3.960 0.000 0.000 0.235 19 G C -0.510 174.465 174.900 0.125 0.000 1.351 19 G CA -0.445 44.693 45.100 0.064 0.000 1.039 19 G HN 1.324 nan 8.290 nan 0.000 0.563 20 Y N -2.904 117.394 120.300 -0.004 0.000 2.609 20 Y HA 0.693 5.243 4.550 0.000 0.000 0.342 20 Y C -0.174 175.722 175.900 -0.006 0.000 1.058 20 Y CA -1.439 56.658 58.100 -0.004 0.000 1.055 20 Y CB 0.647 39.107 38.460 -0.000 0.000 1.292 20 Y HN 0.416 nan 8.280 nan 0.000 0.476 21 T N 2.661 117.272 114.554 0.095 0.000 2.817 21 T HA 0.174 4.525 4.350 0.000 0.000 0.295 21 T C -0.026 174.721 174.700 0.079 0.000 0.958 21 T CA -0.209 61.907 62.100 0.028 0.000 1.157 21 T CB -0.662 68.251 68.868 0.074 0.000 0.898 21 T HN 0.772 nan 8.240 nan 0.000 0.536 22 c N 3.581 122.143 118.600 -0.064 0.000 2.665 22 c HA 0.461 5.031 4.570 0.000 0.000 0.416 22 c C 1.643 175.807 174.090 0.123 0.000 1.305 22 c CA -0.929 55.388 56.329 -0.021 0.000 1.903 22 c CB -0.924 41.503 42.510 -0.138 0.000 2.704 22 c HN 1.031 nan 8.230 nan 0.000 0.629 23 A N 2.612 125.491 122.820 0.099 0.000 2.325 23 A HA 0.513 4.833 4.320 0.000 0.000 0.260 23 A C 1.438 178.964 177.584 -0.098 0.000 1.133 23 A CA 0.433 52.509 52.037 0.065 0.000 0.801 23 A CB -0.360 18.671 19.000 0.052 0.000 1.092 23 A HN 1.323 nan 8.150 nan 0.000 0.504 24 A N 0.283 123.043 122.820 -0.101 0.000 1.842 24 A HA -0.144 4.176 4.320 0.000 0.000 0.217 24 A C 1.219 178.625 177.584 -0.296 0.000 1.206 24 A CA 1.856 53.731 52.037 -0.270 0.000 0.630 24 A CB -0.567 18.394 19.000 -0.066 0.000 0.839 24 A HN 0.764 nan 8.150 nan 0.000 0.447 25 N N -0.233 118.380 118.700 -0.144 0.000 2.546 25 N HA 0.111 4.851 4.740 0.000 0.000 0.286 25 N C 0.806 176.263 175.510 -0.089 0.000 1.259 25 N CA 0.752 53.734 53.050 -0.113 0.000 0.939 25 N CB 0.644 39.096 38.487 -0.058 0.000 1.243 25 N HN 0.606 nan 8.380 nan 0.000 0.511 26 S N -0.660 114.972 115.700 -0.114 0.000 2.470 26 S HA 0.159 4.629 4.470 0.000 0.000 0.222 26 S C 0.761 175.294 174.600 -0.110 0.000 1.024 26 S CA 0.285 58.444 58.200 -0.068 0.000 0.931 26 S CB 0.352 63.533 63.200 -0.032 0.000 0.791 26 S HN 0.057 nan 8.310 nan 0.000 0.513 27 I N 2.344 122.768 120.570 -0.245 0.000 2.862 27 I HA 0.380 4.550 4.170 0.000 0.000 0.285 27 I C -2.606 173.172 176.117 -0.566 0.000 1.339 27 I CA -2.270 58.713 61.300 -0.529 0.000 1.002 27 I CB 0.487 38.162 38.000 -0.541 0.000 1.618 27 I HN -0.010 nan 8.210 nan 0.000 0.593 28 P HA -0.125 nan 4.420 nan 0.000 0.219 28 P C 1.492 178.717 177.300 -0.126 0.000 1.150 28 P CA 1.362 64.365 63.100 -0.162 0.000 0.814 28 P CB -0.031 31.661 31.700 -0.015 0.000 0.787 29 Y N -1.105 119.205 120.300 0.016 0.000 2.561 29 Y HA 0.157 4.708 4.550 0.000 0.000 0.291 29 Y C 1.109 177.035 175.900 0.042 0.000 1.141 29 Y CA -0.679 57.439 58.100 0.030 0.000 1.303 29 Y CB -1.553 36.920 38.460 0.022 0.000 1.015 29 Y HN -0.107 nan 8.280 nan 0.000 0.547 30 Q N 2.505 122.147 119.800 -0.262 0.000 2.332 30 Q HA 0.426 4.767 4.340 0.000 0.000 0.263 30 Q C -0.437 175.621 176.000 0.096 0.000 0.979 30 Q CA -0.205 55.547 55.803 -0.085 0.000 0.885 30 Q CB 1.230 29.806 28.738 -0.270 0.000 1.218 30 Q HN 0.351 nan 8.270 nan 0.000 0.405 31 V N 0.129 120.153 119.914 0.184 0.000 3.102 31 V HA 0.851 4.971 4.120 0.000 0.000 0.312 31 V C -0.912 175.378 176.094 0.328 0.000 1.135 31 V CA -0.701 61.737 62.300 0.231 0.000 1.022 31 V CB 2.063 33.974 31.823 0.147 0.000 1.056 31 V HN 0.716 nan 8.190 nan 0.000 0.436 32 S N 1.997 117.848 115.700 0.251 0.000 2.552 32 S HA 0.695 5.165 4.470 0.000 0.000 0.314 32 S C -0.756 173.864 174.600 0.033 0.000 1.099 32 S CA -0.705 57.634 58.200 0.231 0.000 1.070 32 S CB 0.597 63.836 63.200 0.064 0.000 0.998 32 S HN 0.796 nan 8.310 nan 0.000 0.474 33 L N 5.295 126.434 121.223 -0.139 0.000 2.290 33 L HA 0.500 4.840 4.340 0.000 0.000 0.284 33 L C 0.674 177.457 176.870 -0.145 0.000 1.078 33 L CA -0.596 54.084 54.840 -0.268 0.000 0.815 33 L CB 0.748 42.411 42.059 -0.659 0.000 1.162 33 L HN 0.655 nan 8.230 nan 0.000 0.435 38 G N 1.027 109.754 108.800 -0.122 0.000 2.541 38 G HA2 -0.112 3.848 3.960 0.000 0.000 0.201 38 G HA3 -0.112 3.848 3.960 0.000 0.000 0.201 38 G C 0.026 174.875 174.900 -0.086 0.000 1.026 38 G CA 0.425 45.460 45.100 -0.107 0.000 0.687 38 G HN 1.861 nan 8.290 nan 0.000 0.492 39 S N -1.188 114.477 115.700 -0.060 0.000 2.636 39 S HA 0.550 5.021 4.470 0.000 0.000 0.268 39 S C -0.809 173.833 174.600 0.070 0.000 1.159 39 S CA -0.014 58.173 58.200 -0.023 0.000 0.815 39 S CB 1.667 64.848 63.200 -0.031 0.000 1.130 39 S HN 1.395 nan 8.310 nan 0.000 0.471 40 H N 0.869 119.925 119.070 -0.023 0.000 3.004 40 H HA 0.382 4.939 4.556 0.000 0.000 0.316 40 H C 0.351 175.769 175.328 0.150 0.000 1.014 40 H CA 0.673 56.727 56.048 0.011 0.000 1.454 40 H CB 0.128 29.829 29.762 -0.102 0.000 1.472 40 H HN 0.636 nan 8.280 nan 0.000 0.571 41 F N 1.092 120.685 119.950 -0.596 0.000 2.876 41 F HA 0.422 4.949 4.527 0.000 0.000 0.344 41 F C -0.478 175.093 175.800 -0.381 0.000 1.029 41 F CA -0.849 56.928 58.000 -0.371 0.000 1.154 41 F CB -0.125 38.759 39.000 -0.193 0.000 1.040 41 F HN 0.452 nan 8.300 nan 0.000 0.576 42 c N 0.463 118.356 118.600 -1.178 0.000 3.311 42 c HA 0.804 5.374 4.570 0.000 0.000 0.325 42 c C 0.599 174.441 174.090 -0.413 0.000 1.352 42 c CA -0.505 55.396 56.329 -0.713 0.000 1.308 42 c CB 1.220 43.266 42.510 -0.772 0.000 1.619 42 c HN 0.713 nan 8.230 nan 0.000 0.469 43 G N -0.282 108.478 108.800 -0.066 0.000 2.705 43 G HA2 0.854 4.814 3.960 0.000 0.000 0.299 43 G HA3 0.854 4.814 3.960 0.000 0.000 0.299 43 G C -0.357 174.560 174.900 0.029 0.000 1.315 43 G CA 0.126 45.304 45.100 0.130 0.000 1.045 43 G HN 1.420 nan 8.290 nan 0.000 0.517 44 G N -1.821 107.035 108.800 0.092 0.000 2.550 44 G HA2 0.540 4.500 3.960 0.000 0.000 0.293 44 G HA3 0.540 4.500 3.960 0.000 0.000 0.293 44 G C -1.421 173.557 174.900 0.130 0.000 1.402 44 G CA -0.263 44.884 45.100 0.078 0.000 0.784 44 G HN 0.903 nan 8.290 nan 0.000 0.482 45 S N -0.869 114.912 115.700 0.135 0.000 2.538 45 S HA 0.576 5.046 4.470 0.000 0.000 0.288 45 S C -1.158 173.538 174.600 0.161 0.000 1.108 45 S CA -0.477 57.833 58.200 0.183 0.000 0.971 45 S CB 1.790 65.087 63.200 0.160 0.000 1.041 45 S HN 0.744 nan 8.310 nan 0.000 0.483 46 L N 4.678 126.012 121.223 0.185 0.000 2.260 46 L HA 0.536 4.876 4.340 0.000 0.000 0.289 46 L C 0.417 177.371 176.870 0.139 0.000 1.057 46 L CA 0.020 54.953 54.840 0.155 0.000 0.811 46 L CB 0.278 42.426 42.059 0.147 0.000 1.184 46 L HN 0.825 nan 8.230 nan 0.000 0.429 47 I N 1.699 122.344 120.570 0.125 0.000 4.139 47 I HA 0.386 4.557 4.170 0.000 0.000 0.335 47 I C 0.117 176.286 176.117 0.086 0.000 1.327 47 I CA -0.139 61.210 61.300 0.082 0.000 1.112 47 I CB 0.086 38.122 38.000 0.059 0.000 1.058 47 I HN 0.634 nan 8.210 nan 0.000 0.396 48 N N 1.120 119.899 118.700 0.132 0.000 2.745 48 N HA 0.003 4.743 4.740 0.000 0.000 0.256 48 N C 0.372 175.971 175.510 0.149 0.000 1.268 48 N CA 0.381 53.514 53.050 0.138 0.000 0.887 48 N CB 1.681 40.270 38.487 0.169 0.000 1.575 48 N HN 0.018 nan 8.380 nan 0.000 0.496 49 S N 1.177 116.946 115.700 0.114 0.000 2.484 49 S HA -0.183 4.287 4.470 0.000 0.000 0.250 49 S C 0.899 175.539 174.600 0.067 0.000 0.995 49 S CA 1.296 59.545 58.200 0.083 0.000 0.967 49 S CB -0.215 63.023 63.200 0.064 0.000 0.752 49 S HN 0.707 nan 8.310 nan 0.000 0.517 50 Q N -1.544 118.319 119.800 0.105 0.000 2.113 50 Q HA 0.272 4.612 4.340 0.000 0.000 0.225 50 Q C -1.215 174.640 176.000 -0.241 0.000 0.786 50 Q CA -0.276 55.495 55.803 -0.053 0.000 0.989 50 Q CB 0.794 29.480 28.738 -0.087 0.000 1.174 50 Q HN 0.627 nan 8.270 nan 0.000 0.470 51 W N 0.322 121.624 121.300 0.005 0.000 2.844 51 W HA 0.599 5.259 4.660 0.000 0.000 0.340 51 W C -0.645 175.882 176.519 0.014 0.000 1.093 51 W CA -0.616 56.729 57.345 -0.001 0.000 1.212 51 W CB 1.354 30.799 29.460 -0.025 0.000 1.422 51 W HN -0.355 nan 8.180 nan 0.000 0.515 52 V N 2.719 122.771 119.914 0.231 0.000 2.823 52 V HA 0.639 4.759 4.120 0.000 0.000 0.312 52 V C -0.617 175.579 176.094 0.170 0.000 1.072 52 V CA -1.188 61.207 62.300 0.159 0.000 0.937 52 V CB 1.845 33.723 31.823 0.091 0.000 1.013 52 V HN 0.293 nan 8.190 nan 0.000 0.430 53 V N 2.155 122.150 119.914 0.136 0.000 2.581 53 V HA 0.870 4.990 4.120 0.000 0.000 0.303 53 V C 0.025 176.168 176.094 0.082 0.000 1.041 53 V CA -0.150 62.224 62.300 0.123 0.000 0.907 53 V CB 1.755 33.646 31.823 0.114 0.000 0.994 53 V HN 0.971 nan 8.190 nan 0.000 0.442 54 S N 1.528 117.262 115.700 0.056 0.000 2.672 54 S HA 0.830 5.300 4.470 0.000 0.000 0.271 54 S C -0.703 173.868 174.600 -0.048 0.000 1.171 54 S CA 0.116 58.311 58.200 -0.007 0.000 0.817 54 S CB 1.656 64.828 63.200 -0.047 0.000 1.150 54 S HN 1.311 nan 8.310 nan 0.000 0.478 55 A N 0.735 123.472 122.820 -0.137 0.000 2.322 55 A HA 0.736 5.056 4.320 0.000 0.000 0.269 55 A C 1.247 178.655 177.584 -0.294 0.000 1.094 55 A CA 0.250 52.165 52.037 -0.204 0.000 0.807 55 A CB 0.158 18.970 19.000 -0.313 0.000 1.047 55 A HN 1.440 nan 8.150 nan 0.000 0.487 56 A N 0.681 123.276 122.820 -0.374 0.000 2.014 56 A HA -0.085 4.235 4.320 0.000 0.000 0.218 56 A C 1.623 178.920 177.584 -0.478 0.000 1.163 56 A CA 1.485 53.184 52.037 -0.563 0.000 0.652 56 A CB -0.875 17.405 19.000 -1.199 0.000 0.808 56 A HN 1.036 nan 8.150 nan 0.000 0.449 57 H N -2.280 116.603 119.070 -0.312 0.000 2.562 57 H HA 0.052 4.608 4.556 0.000 0.000 0.272 57 H C 1.064 176.444 175.328 0.088 0.000 1.019 57 H CA 0.999 57.037 56.048 -0.016 0.000 1.160 57 H CB -0.651 29.192 29.762 0.136 0.000 1.334 57 H HN 0.389 nan 8.280 nan 0.000 0.611 58 c N 0.396 118.875 118.600 -0.202 0.000 2.791 58 c HA 0.090 4.660 4.570 0.000 0.000 0.270 58 c C 0.782 174.993 174.090 0.202 0.000 1.257 58 c CA -0.684 55.637 56.329 -0.013 0.000 1.699 58 c CB -1.759 40.610 42.510 -0.235 0.000 1.904 58 c HN 0.582 nan 8.230 nan 0.000 0.603 59 Y N 3.472 123.778 120.300 0.011 0.000 2.805 59 Y HA 0.177 4.727 4.550 0.000 0.000 0.331 59 Y C 0.338 176.276 175.900 0.064 0.000 1.241 59 Y CA 1.069 59.190 58.100 0.035 0.000 1.546 59 Y CB -0.008 38.442 38.460 -0.017 0.000 1.248 59 Y HN 0.262 nan 8.280 nan 0.000 0.559 60 K N 3.212 123.211 120.400 -0.670 0.000 2.502 60 K HA 0.201 4.521 4.320 0.000 0.000 0.257 60 K C 0.565 176.704 176.600 -0.768 0.000 0.938 60 K CA -0.150 55.786 56.287 -0.585 0.000 0.819 60 K CB 2.048 34.336 32.500 -0.352 0.000 1.333 60 K HN 0.621 nan 8.250 nan 0.000 0.434 61 S N 1.214 116.609 115.700 -0.509 0.000 2.447 61 S HA -0.072 4.398 4.470 0.000 0.000 0.233 61 S C 0.514 174.989 174.600 -0.207 0.000 1.006 61 S CA 0.547 58.562 58.200 -0.309 0.000 0.957 61 S CB -0.090 63.035 63.200 -0.125 0.000 0.773 61 S HN 0.484 nan 8.310 nan 0.000 0.507 62 R N 0.425 120.803 120.500 -0.204 0.000 2.451 62 R HA 0.699 5.039 4.340 0.000 0.000 0.307 62 R C -1.372 174.850 176.300 -0.131 0.000 0.965 62 R CA -0.250 55.765 56.100 -0.141 0.000 0.865 62 R CB 1.518 31.745 30.300 -0.122 0.000 1.174 62 R HN 0.274 nan 8.270 nan 0.000 0.455 63 I N 2.023 122.545 120.570 -0.080 0.000 2.569 63 I HA 0.227 4.397 4.170 0.000 0.000 0.290 63 I C -0.692 175.413 176.117 -0.020 0.000 1.088 63 I CA -0.764 60.528 61.300 -0.013 0.000 1.047 63 I CB 2.592 40.610 38.000 0.031 0.000 1.237 63 I HN 0.467 nan 8.210 nan 0.000 0.421 64 Q N 5.541 125.332 119.800 -0.015 0.000 2.307 64 Q HA 0.567 4.907 4.340 0.000 0.000 0.262 64 Q C -1.676 174.299 176.000 -0.042 0.000 0.961 64 Q CA -0.638 55.137 55.803 -0.047 0.000 0.882 64 Q CB 2.203 30.879 28.738 -0.104 0.000 1.264 64 Q HN 0.520 nan 8.270 nan 0.000 0.446 65 V N 4.944 124.848 119.914 -0.017 0.000 2.439 65 V HA 0.465 4.586 4.120 0.000 0.000 0.282 65 V C -0.123 176.001 176.094 0.049 0.000 1.039 65 V CA -0.628 61.676 62.300 0.007 0.000 0.913 65 V CB 1.288 33.123 31.823 0.021 0.000 0.983 65 V HN 0.733 nan 8.190 nan 0.000 0.460 66 R N 4.989 125.521 120.500 0.055 0.000 2.343 66 R HA 0.670 5.010 4.340 0.000 0.000 0.320 66 R C -1.295 175.127 176.300 0.203 0.000 0.956 66 R CA -0.593 55.618 56.100 0.184 0.000 0.836 66 R CB 1.520 31.828 30.300 0.014 0.000 1.151 66 R HN 0.437 nan 8.270 nan 0.000 0.450 70 E N -0.074 120.251 120.200 0.208 0.000 2.204 70 E HA 0.429 4.779 4.350 0.000 0.000 0.276 70 E C -0.056 176.803 176.600 0.432 0.000 0.974 70 E CA -0.626 55.937 56.400 0.271 0.000 0.815 70 E CB 2.445 32.264 29.700 0.198 0.000 1.119 70 E HN 0.485 nan 8.360 nan 0.000 0.393 71 H N 1.646 120.870 119.070 0.256 0.000 2.027 71 H HA 0.129 4.685 4.556 0.000 0.000 0.209 71 H C 0.089 175.610 175.328 0.322 0.000 0.903 71 H CA -0.196 56.004 56.048 0.252 0.000 1.078 71 H CB 0.990 30.825 29.762 0.121 0.000 1.248 71 H HN 0.276 nan 8.280 nan 0.000 0.432 72 N N 2.329 121.150 118.700 0.202 0.000 2.527 72 N HA 0.069 4.809 4.740 0.000 0.000 0.236 72 N C 1.002 176.505 175.510 -0.012 0.000 0.999 72 N CA -0.202 52.882 53.050 0.057 0.000 0.935 72 N CB 0.761 39.233 38.487 -0.024 0.000 1.132 72 N HN 0.557 nan 8.380 nan 0.000 0.511 73 I N -0.722 119.743 120.570 -0.175 0.000 3.241 73 I HA -0.015 4.155 4.170 0.000 0.000 0.280 73 I C 0.016 176.027 176.117 -0.178 0.000 1.320 73 I CA 0.808 61.896 61.300 -0.353 0.000 1.413 73 I CB 0.060 37.573 38.000 -0.810 0.000 1.060 73 I HN 0.150 nan 8.210 nan 0.000 0.500 74 D N 0.904 121.247 120.400 -0.095 0.000 2.417 74 D HA 0.241 4.882 4.640 0.000 0.000 0.207 74 D C 0.486 176.773 176.300 -0.020 0.000 1.075 74 D CA 0.484 54.453 54.000 -0.052 0.000 0.851 74 D CB 1.381 42.160 40.800 -0.034 0.000 0.976 74 D HN 0.207 nan 8.370 nan 0.000 0.505 75 V N 1.762 121.668 119.914 -0.012 0.000 2.604 75 V HA 0.230 4.350 4.120 0.000 0.000 0.305 75 V C -0.313 175.790 176.094 0.015 0.000 1.043 75 V CA -0.840 61.461 62.300 0.002 0.000 0.888 75 V CB 2.690 34.513 31.823 0.000 0.000 0.995 75 V HN -0.095 nan 8.190 nan 0.000 0.429 76 L N 4.241 125.473 121.223 0.015 0.000 2.385 76 L HA 0.337 4.677 4.340 0.000 0.000 0.285 76 L C 1.238 178.109 176.870 0.001 0.000 1.125 76 L CA 0.730 55.575 54.840 0.009 0.000 0.890 76 L CB 0.237 42.296 42.059 0.001 0.000 1.251 76 L HN 0.696 nan 8.230 nan 0.000 0.445 77 E N 2.532 122.739 120.200 0.012 0.000 2.502 77 E HA 0.132 4.482 4.350 0.000 0.000 0.194 77 E C 1.456 178.057 176.600 0.001 0.000 1.062 77 E CA 0.561 56.972 56.400 0.018 0.000 0.867 77 E CB 0.187 29.919 29.700 0.052 0.000 0.888 77 E HN 0.974 nan 8.360 nan 0.000 0.510 78 G N 1.441 110.225 108.800 -0.026 0.000 2.241 78 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 78 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 78 G C 0.953 175.823 174.900 -0.051 0.000 0.998 78 G CA 0.302 45.376 45.100 -0.043 0.000 0.621 78 G HN 0.224 nan 8.290 nan 0.000 0.519 79 N N 1.038 119.718 118.700 -0.033 0.000 2.392 79 N HA 0.116 4.856 4.740 0.000 0.000 0.177 79 N C 0.702 176.181 175.510 -0.051 0.000 1.066 79 N CA 0.758 53.791 53.050 -0.028 0.000 0.895 79 N CB 0.149 38.638 38.487 0.004 0.000 0.988 79 N HN 0.633 nan 8.380 nan 0.000 0.457 80 E N 1.195 121.343 120.200 -0.087 0.000 2.458 80 E HA 0.038 4.389 4.350 0.000 0.000 0.264 80 E C -0.127 176.334 176.600 -0.232 0.000 1.097 80 E CA 0.707 57.023 56.400 -0.140 0.000 0.973 80 E CB 0.412 29.956 29.700 -0.259 0.000 0.963 80 E HN 0.107 nan 8.360 nan 0.000 0.451 81 Q N 0.853 120.559 119.800 -0.156 0.000 2.263 81 Q HA 0.328 4.668 4.340 0.000 0.000 0.262 81 Q C -1.424 174.669 176.000 0.155 0.000 0.984 81 Q CA -0.512 55.232 55.803 -0.097 0.000 0.813 81 Q CB 1.154 29.890 28.738 -0.003 0.000 1.299 81 Q HN 0.332 nan 8.270 nan 0.000 0.428 82 F N 3.520 123.466 119.950 -0.007 0.000 2.361 82 F HA 0.543 5.070 4.527 0.000 0.000 0.364 82 F C 0.023 175.815 175.800 -0.014 0.000 1.117 82 F CA -1.048 56.946 58.000 -0.011 0.000 1.071 82 F CB 0.526 39.517 39.000 -0.015 0.000 1.188 82 F HN 0.325 nan 8.300 nan 0.000 0.464 83 I N 3.003 123.675 120.570 0.170 0.000 2.569 83 I HA 0.330 4.500 4.170 0.000 0.000 0.296 83 I C -0.255 175.879 176.117 0.029 0.000 1.028 83 I CA -0.725 60.618 61.300 0.071 0.000 1.082 83 I CB 2.248 40.271 38.000 0.038 0.000 1.264 83 I HN 0.446 nan 8.210 nan 0.000 0.429 84 N N 2.872 121.573 118.700 0.002 0.000 2.509 84 N HA 0.529 5.269 4.740 0.000 0.000 0.287 84 N C -0.334 175.147 175.510 -0.048 0.000 1.121 84 N CA -0.634 52.402 53.050 -0.023 0.000 0.977 84 N CB 1.576 40.048 38.487 -0.025 0.000 1.167 84 N HN 0.683 nan 8.380 nan 0.000 0.476 85 A N 0.958 123.745 122.820 -0.054 0.000 2.488 85 A HA 0.390 4.710 4.320 0.000 0.000 0.249 85 A C 0.762 178.297 177.584 -0.082 0.000 1.083 85 A CA -0.039 51.953 52.037 -0.075 0.000 0.768 85 A CB 0.288 19.253 19.000 -0.059 0.000 1.017 85 A HN 0.856 nan 8.150 nan 0.000 0.496 86 A N 3.108 125.857 122.820 -0.118 0.000 1.909 86 A HA 0.273 4.593 4.320 0.000 0.000 0.210 86 A C 0.944 178.476 177.584 -0.087 0.000 1.273 86 A CA 0.727 52.702 52.037 -0.104 0.000 0.654 86 A CB 0.073 18.992 19.000 -0.136 0.000 0.945 86 A HN 0.702 nan 8.150 nan 0.000 0.471 87 K N 0.315 120.633 120.400 -0.136 0.000 2.274 87 K HA 0.649 4.969 4.320 0.000 0.000 0.262 87 K C -1.592 175.002 176.600 -0.011 0.000 0.961 87 K CA -0.113 56.135 56.287 -0.064 0.000 0.833 87 K CB 1.901 34.349 32.500 -0.088 0.000 1.102 87 K HN 0.279 nan 8.250 nan 0.000 0.436 88 I N 5.310 125.937 120.570 0.096 0.000 2.464 88 I HA 0.318 4.488 4.170 0.000 0.000 0.277 88 I C -0.582 175.697 176.117 0.270 0.000 1.040 88 I CA -0.528 60.885 61.300 0.188 0.000 1.153 88 I CB 0.744 38.864 38.000 0.200 0.000 1.274 88 I HN 0.416 nan 8.210 nan 0.000 0.469 89 I N 5.587 126.309 120.570 0.254 0.000 2.359 89 I HA 0.237 4.407 4.170 0.000 0.000 0.284 89 I C 0.632 176.917 176.117 0.279 0.000 1.018 89 I CA -0.415 61.038 61.300 0.256 0.000 1.173 89 I CB 1.566 39.739 38.000 0.289 0.000 1.326 89 I HN 0.503 nan 8.210 nan 0.000 0.462 90 T N 1.614 116.246 114.554 0.129 0.000 2.922 90 T HA 0.217 4.567 4.350 0.000 0.000 0.285 90 T C 0.186 174.922 174.700 0.060 0.000 1.005 90 T CA -0.587 61.538 62.100 0.043 0.000 1.061 90 T CB 1.274 70.033 68.868 -0.182 0.000 1.007 90 T HN 0.419 nan 8.240 nan 0.000 0.502 91 H N 2.703 121.663 119.070 -0.183 0.000 3.064 91 H HA 0.058 4.615 4.556 0.000 0.000 0.329 91 H C -1.709 173.514 175.328 -0.175 0.000 1.020 91 H CA -1.137 54.631 56.048 -0.466 0.000 1.402 91 H CB 0.966 30.335 29.762 -0.655 0.000 1.379 91 H HN 0.437 nan 8.280 nan 0.000 0.594 92 P HA -0.112 nan 4.420 nan 0.000 0.216 92 P C 0.078 177.437 177.300 0.098 0.000 1.150 92 P CA 1.738 64.794 63.100 -0.073 0.000 0.843 92 P CB 0.276 31.880 31.700 -0.161 0.000 0.787 93 N N -1.941 116.947 118.700 0.313 0.000 2.273 93 N HA 0.114 4.854 4.740 0.000 0.000 0.231 93 N C -0.288 175.284 175.510 0.103 0.000 1.134 93 N CA -0.475 52.674 53.050 0.164 0.000 0.856 93 N CB -0.342 38.216 38.487 0.119 0.000 1.068 93 N HN 0.039 nan 8.380 nan 0.000 0.510 94 F N 1.988 121.947 119.950 0.016 0.000 2.578 94 F HA 0.118 4.646 4.527 0.000 0.000 0.376 94 F C 0.289 176.063 175.800 -0.043 0.000 1.085 94 F CA -0.434 57.538 58.000 -0.046 0.000 1.260 94 F CB 0.378 39.356 39.000 -0.037 0.000 1.095 94 F HN 0.032 nan 8.300 nan 0.000 0.573 95 N N 4.393 122.523 118.700 -0.950 0.000 2.518 95 N HA 0.209 4.949 4.740 0.000 0.000 0.254 95 N C 0.847 175.679 175.510 -1.131 0.000 0.979 95 N CA 0.254 52.833 53.050 -0.784 0.000 0.930 95 N CB 1.563 39.812 38.487 -0.398 0.000 1.152 95 N HN 0.905 nan 8.380 nan 0.000 0.505 96 G N 3.032 111.263 108.800 -0.949 0.000 2.470 96 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 96 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 96 G C 1.041 175.763 174.900 -0.297 0.000 1.121 96 G CA 0.581 45.352 45.100 -0.548 0.000 0.766 96 G HN 0.643 nan 8.290 nan 0.000 0.553 97 N N -0.552 117.972 118.700 -0.292 0.000 2.409 97 N HA 0.011 4.752 4.740 0.000 0.000 0.174 97 N C 2.060 177.414 175.510 -0.260 0.000 1.037 97 N CA 1.242 54.161 53.050 -0.219 0.000 0.898 97 N CB 0.207 38.591 38.487 -0.172 0.000 1.010 97 N HN 0.372 nan 8.380 nan 0.000 0.445 98 T N -1.913 112.460 114.554 -0.302 0.000 2.985 98 T HA 0.273 4.623 4.350 0.000 0.000 0.254 98 T C 0.709 175.192 174.700 -0.362 0.000 1.021 98 T CA -0.270 61.638 62.100 -0.319 0.000 0.957 98 T CB 0.081 68.810 68.868 -0.232 0.000 1.047 98 T HN 0.075 nan 8.240 nan 0.000 0.511 99 L N 1.209 122.244 121.223 -0.313 0.000 3.865 99 L HA -0.154 4.186 4.340 0.000 0.000 0.408 99 L C -0.237 176.644 176.870 0.017 0.000 1.209 99 L CA 0.397 55.175 54.840 -0.103 0.000 0.940 99 L CB -2.066 39.883 42.059 -0.184 0.000 1.971 99 L HN 0.436 nan 8.230 nan 0.000 0.899 100 D N 0.663 121.011 120.400 -0.087 0.000 2.302 100 D HA 0.305 4.945 4.640 0.000 0.000 0.248 100 D C 0.801 177.134 176.300 0.056 0.000 1.094 100 D CA 0.372 54.369 54.000 -0.006 0.000 0.897 100 D CB 0.485 41.245 40.800 -0.067 0.000 1.200 100 D HN 0.270 nan 8.370 nan 0.000 0.429 101 N N 1.681 120.422 118.700 0.068 0.000 2.758 101 N HA -0.233 4.507 4.740 0.000 0.000 0.248 101 N C -1.288 174.230 175.510 0.013 0.000 1.076 101 N CA 0.412 53.421 53.050 -0.068 0.000 0.696 101 N CB -0.734 37.597 38.487 -0.259 0.000 0.979 101 N HN 0.413 nan 8.380 nan 0.000 0.550 102 D N 1.395 121.856 120.400 0.101 0.000 2.558 102 D HA 0.395 5.035 4.640 0.000 0.000 0.221 102 D C -0.448 175.783 176.300 -0.116 0.000 1.143 102 D CA 0.105 54.170 54.000 0.109 0.000 1.010 102 D CB 0.144 41.126 40.800 0.303 0.000 1.068 102 D HN 0.403 nan 8.370 nan 0.000 0.511 103 I N 2.089 122.507 120.570 -0.253 0.000 2.802 103 I HA 0.477 4.647 4.170 0.000 0.000 0.298 103 I C -1.784 174.290 176.117 -0.072 0.000 1.176 103 I CA -1.043 60.135 61.300 -0.204 0.000 1.025 103 I CB 1.856 39.613 38.000 -0.406 0.000 1.243 103 I HN 0.182 nan 8.210 nan 0.000 0.424 104 M N 7.432 127.072 119.600 0.067 0.000 2.371 104 M HA 0.505 4.985 4.480 0.000 0.000 0.287 104 M C -2.283 174.160 176.300 0.238 0.000 1.149 104 M CA -0.608 54.790 55.300 0.163 0.000 0.929 104 M CB 2.191 34.820 32.600 0.049 0.000 1.683 104 M HN 0.476 nan 8.290 nan 0.000 0.470 105 L N 5.513 126.925 121.223 0.316 0.000 2.307 105 L HA 0.638 4.979 4.340 0.000 0.000 0.284 105 L C -1.041 176.004 176.870 0.293 0.000 1.023 105 L CA -0.680 54.342 54.840 0.304 0.000 0.810 105 L CB 1.918 44.123 42.059 0.243 0.000 1.231 105 L HN 0.684 nan 8.230 nan 0.000 0.423 106 I N 3.453 124.161 120.570 0.230 0.000 2.466 106 I HA 0.335 4.505 4.170 0.000 0.000 0.289 106 I C -0.382 175.602 176.117 -0.221 0.000 1.026 106 I CA -0.624 60.696 61.300 0.034 0.000 1.078 106 I CB 2.235 40.246 38.000 0.018 0.000 1.249 106 I HN 0.511 nan 8.210 nan 0.000 0.429 107 K N 7.185 127.249 120.400 -0.560 0.000 2.185 107 K HA 0.570 4.890 4.320 0.000 0.000 0.269 107 K C -0.993 175.305 176.600 -0.504 0.000 0.987 107 K CA -0.616 55.055 56.287 -1.028 0.000 0.865 107 K CB 1.167 32.761 32.500 -1.510 0.000 1.090 107 K HN 0.551 nan 8.250 nan 0.000 0.450 108 L N 3.755 124.734 121.223 -0.407 0.000 2.367 108 L HA 0.060 4.400 4.340 0.000 0.000 0.275 108 L C 1.628 178.386 176.870 -0.187 0.000 1.129 108 L CA -0.320 54.392 54.840 -0.213 0.000 0.839 108 L CB 1.290 43.268 42.059 -0.135 0.000 1.133 108 L HN 0.853 nan 8.230 nan 0.000 0.453 109 S N 0.400 116.027 115.700 -0.123 0.000 2.500 109 S HA -0.093 4.377 4.470 0.000 0.000 0.239 109 S C 0.723 175.281 174.600 -0.070 0.000 0.989 109 S CA 0.559 58.704 58.200 -0.092 0.000 0.951 109 S CB -0.073 63.091 63.200 -0.061 0.000 0.759 109 S HN 0.668 nan 8.310 nan 0.000 0.523 110 S N 1.034 116.696 115.700 -0.065 0.000 2.546 110 S HA 0.613 5.084 4.470 0.000 0.000 0.272 110 S C -3.348 171.229 174.600 -0.039 0.000 1.140 110 S CA -1.508 56.668 58.200 -0.041 0.000 0.920 110 S CB 1.450 64.637 63.200 -0.022 0.000 1.083 110 S HN -0.007 nan 8.310 nan 0.000 0.476 111 P HA 0.313 nan 4.420 nan 0.000 0.269 111 P C -1.003 176.298 177.300 0.001 0.000 1.209 111 P CA -0.138 62.956 63.100 -0.010 0.000 0.776 111 P CB 0.474 32.178 31.700 0.005 0.000 0.876 112 A N 2.538 125.366 122.820 0.013 0.000 2.316 112 A HA 0.422 4.742 4.320 0.000 0.000 0.284 112 A C 0.096 177.693 177.584 0.022 0.000 1.115 112 A CA -0.097 51.953 52.037 0.021 0.000 0.812 112 A CB -0.149 18.872 19.000 0.036 0.000 1.064 112 A HN 0.471 nan 8.150 nan 0.000 0.489 113 T N 3.403 117.967 114.554 0.016 0.000 2.737 113 T HA 0.404 4.754 4.350 0.000 0.000 0.296 113 T C 0.126 174.837 174.700 0.019 0.000 0.922 113 T CA 0.201 62.309 62.100 0.014 0.000 1.079 113 T CB -0.261 68.609 68.868 0.004 0.000 0.892 113 T HN 0.398 nan 8.240 nan 0.000 0.514 114 L N 4.155 125.392 121.223 0.023 0.000 2.357 114 L HA 0.399 4.739 4.340 0.000 0.000 0.273 114 L C 1.398 178.279 176.870 0.020 0.000 1.080 114 L CA -0.827 54.029 54.840 0.027 0.000 0.803 114 L CB 0.747 42.826 42.059 0.033 0.000 1.174 114 L HN 0.749 nan 8.230 nan 0.000 0.443 115 D N 0.494 120.906 120.400 0.020 0.000 2.567 115 D HA 0.047 4.687 4.640 0.000 0.000 0.272 115 D C 0.784 177.092 176.300 0.015 0.000 1.208 115 D CA 0.017 54.025 54.000 0.013 0.000 1.046 115 D CB 0.385 41.191 40.800 0.010 0.000 0.949 115 D HN 0.391 nan 8.370 nan 0.000 0.264 116 S N -1.098 114.605 115.700 0.006 0.000 2.599 116 S HA 0.126 4.596 4.470 0.000 0.000 0.236 116 S C 1.923 176.517 174.600 -0.009 0.000 1.077 116 S CA -0.151 58.049 58.200 -0.000 0.000 0.906 116 S CB 0.454 63.651 63.200 -0.005 0.000 0.804 116 S HN 0.151 nan 8.310 nan 0.000 0.497 117 R N 1.092 121.587 120.500 -0.008 0.000 2.093 117 R HA 0.211 4.551 4.340 0.000 0.000 0.224 117 R C 0.120 176.419 176.300 -0.002 0.000 1.101 117 R CA 0.579 56.671 56.100 -0.013 0.000 0.979 117 R CB -0.160 30.138 30.300 -0.003 0.000 0.877 117 R HN 0.165 nan 8.270 nan 0.000 0.441 118 V N 0.484 120.407 119.914 0.014 0.000 2.378 118 V HA 0.780 4.901 4.120 0.000 0.000 0.288 118 V C -0.553 175.568 176.094 0.045 0.000 1.016 118 V CA -0.724 61.596 62.300 0.032 0.000 0.840 118 V CB 1.257 33.103 31.823 0.038 0.000 0.994 118 V HN 0.292 nan 8.190 nan 0.000 0.431 119 A N 3.433 126.294 122.820 0.069 0.000 2.594 119 A HA 0.950 5.270 4.320 0.000 0.000 0.291 119 A C -0.111 177.557 177.584 0.140 0.000 1.105 119 A CA -0.283 51.809 52.037 0.092 0.000 0.694 119 A CB 2.012 21.067 19.000 0.092 0.000 1.291 119 A HN 0.818 nan 8.150 nan 0.000 0.410 120 T N -1.808 112.818 114.554 0.120 0.000 2.881 120 T HA 0.659 5.009 4.350 0.000 0.000 0.278 120 T C -0.206 174.552 174.700 0.096 0.000 0.982 120 T CA -0.442 61.730 62.100 0.120 0.000 0.989 120 T CB 1.330 70.244 68.868 0.077 0.000 1.058 120 T HN 1.725 nan 8.240 nan 0.000 0.529 121 V N 0.495 120.420 119.914 0.019 0.000 2.769 121 V HA 0.686 4.806 4.120 0.000 0.000 0.312 121 V C 0.099 176.134 176.094 -0.099 0.000 1.061 121 V CA -0.673 61.533 62.300 -0.157 0.000 0.931 121 V CB 2.068 33.613 31.823 -0.464 0.000 1.010 121 V HN 1.229 nan 8.190 nan 0.000 0.433 122 S N 4.950 120.583 115.700 -0.111 0.000 2.601 122 S HA 0.601 5.071 4.470 0.000 0.000 0.271 122 S C -0.351 174.211 174.600 -0.064 0.000 1.305 122 S CA -0.542 57.617 58.200 -0.067 0.000 1.022 122 S CB 0.541 63.708 63.200 -0.056 0.000 0.940 122 S HN 0.646 nan 8.310 nan 0.000 0.525 123 L N 3.660 124.861 121.223 -0.037 0.000 2.421 123 L HA 0.408 4.748 4.340 0.000 0.000 0.263 123 L C -2.134 174.725 176.870 -0.018 0.000 1.122 123 L CA -2.383 52.444 54.840 -0.020 0.000 0.804 123 L CB 0.579 42.633 42.059 -0.008 0.000 1.150 123 L HN 0.500 nan 8.230 nan 0.000 0.457 124 P HA 0.103 nan 4.420 nan 0.000 0.266 124 P C -0.816 176.481 177.300 -0.005 0.000 1.215 124 P CA 0.157 63.254 63.100 -0.005 0.000 0.763 124 P CB 0.458 32.164 31.700 0.010 0.000 0.806 128 c N 2.381 120.974 118.600 -0.012 0.000 2.644 128 c HA 0.732 5.302 4.570 0.000 0.000 0.417 128 c C 1.545 175.625 174.090 -0.017 0.000 1.304 128 c CA 0.298 56.620 56.329 -0.012 0.000 2.035 128 c CB -0.534 41.968 42.510 -0.013 0.000 2.673 128 c HN 1.105 nan 8.230 nan 0.000 0.602 129 A N 2.842 125.650 122.820 -0.021 0.000 2.425 129 A HA 0.566 4.887 4.320 0.000 0.000 0.249 129 A C 0.492 178.059 177.584 -0.028 0.000 1.084 129 A CA 0.224 52.243 52.037 -0.029 0.000 0.781 129 A CB 0.149 19.124 19.000 -0.041 0.000 1.019 129 A HN 1.242 nan 8.150 nan 0.000 0.490 133 G N 0.351 109.125 108.800 -0.042 0.000 2.268 133 G HA2 -0.121 3.839 3.960 0.000 0.000 0.240 133 G HA3 -0.121 3.839 3.960 0.000 0.000 0.240 133 G C 0.601 175.479 174.900 -0.038 0.000 1.010 133 G CA 0.728 45.807 45.100 -0.035 0.000 0.618 133 G HN 1.837 nan 8.290 nan 0.000 0.516 134 T N 1.581 116.109 114.554 -0.043 0.000 2.871 134 T HA 0.380 4.730 4.350 0.000 0.000 0.296 134 T C 0.370 175.037 174.700 -0.054 0.000 0.998 134 T CA 0.796 62.870 62.100 -0.043 0.000 1.162 134 T CB 1.379 70.220 68.868 -0.046 0.000 0.947 134 T HN 0.517 nan 8.240 nan 0.000 0.536 135 E N 2.189 122.368 120.200 -0.036 0.000 2.257 135 E HA 0.270 4.620 4.350 0.000 0.000 0.278 135 E C -0.744 175.832 176.600 -0.041 0.000 1.049 135 E CA -0.294 56.088 56.400 -0.030 0.000 0.876 135 E CB 0.135 29.835 29.700 -0.001 0.000 1.035 135 E HN 0.645 nan 8.360 nan 0.000 0.419 136 c N 3.733 122.295 118.600 -0.063 0.000 2.771 136 c HA 0.619 5.190 4.570 0.000 0.000 0.333 136 c C -0.929 173.135 174.090 -0.044 0.000 1.267 136 c CA -0.945 55.340 56.329 -0.073 0.000 1.721 136 c CB 0.920 43.348 42.510 -0.137 0.000 2.222 136 c HN 0.749 nan 8.230 nan 0.000 0.485 137 L N 2.270 123.475 121.223 -0.030 0.000 2.325 137 L HA 0.708 5.048 4.340 0.000 0.000 0.281 137 L C -0.766 176.096 176.870 -0.015 0.000 1.004 137 L CA 0.013 54.856 54.840 0.006 0.000 0.823 137 L CB 0.492 42.583 42.059 0.054 0.000 1.236 137 L HN 0.569 nan 8.230 nan 0.000 0.415 138 I N 3.678 124.228 120.570 -0.033 0.000 2.562 138 I HA 0.713 4.883 4.170 0.000 0.000 0.301 138 I C -0.219 175.864 176.117 -0.057 0.000 1.003 138 I CA -0.464 60.818 61.300 -0.031 0.000 1.127 138 I CB 2.041 40.026 38.000 -0.025 0.000 1.304 138 I HN 0.726 nan 8.210 nan 0.000 0.446 139 S N 2.669 118.332 115.700 -0.062 0.000 2.556 139 S HA 0.974 5.444 4.470 0.000 0.000 0.271 139 S C -0.654 173.829 174.600 -0.196 0.000 1.135 139 S CA -0.676 57.419 58.200 -0.175 0.000 0.858 139 S CB 2.284 65.344 63.200 -0.234 0.000 1.114 139 S HN 1.187 nan 8.310 nan 0.000 0.468 140 G N 0.069 108.672 108.800 -0.327 0.000 2.328 140 G HA2 0.427 4.387 3.960 0.000 0.000 0.295 140 G HA3 0.427 4.387 3.960 0.000 0.000 0.295 140 G C -1.350 173.333 174.900 -0.361 0.000 1.413 140 G CA -0.758 44.159 45.100 -0.305 0.000 0.817 140 G HN 0.631 nan 8.290 nan 0.000 0.546 141 W N 1.203 122.484 121.300 -0.032 0.000 3.067 141 W HA 0.387 5.047 4.660 -0.000 0.000 0.417 141 W C 1.056 177.628 176.519 0.089 0.000 1.029 141 W CA -0.159 57.139 57.345 -0.078 0.000 1.992 141 W CB 0.791 30.030 29.460 -0.369 0.000 1.122 141 W HN 0.794 nan 8.180 nan 0.000 0.681 142 G N 1.185 110.153 108.800 0.279 0.000 2.616 142 G HA2 -0.047 3.913 3.960 0.000 0.000 0.268 142 G HA3 -0.047 3.913 3.960 0.000 0.000 0.268 142 G C -0.013 174.885 174.900 -0.002 0.000 1.213 142 G CA -0.446 44.831 45.100 0.296 0.000 0.926 142 G HN 0.010 nan 8.290 nan 0.000 0.523 143 N N -0.896 117.607 118.700 -0.329 0.000 2.357 143 N HA -0.007 4.734 4.740 0.000 0.000 0.257 143 N C 1.315 176.639 175.510 -0.309 0.000 1.250 143 N CA 0.859 53.424 53.050 -0.809 0.000 0.862 143 N CB 0.707 38.798 38.487 -0.659 0.000 1.066 143 N HN 0.461 nan 8.380 nan 0.000 0.468 144 T N -0.019 114.374 114.554 -0.268 0.000 3.223 144 T HA 0.274 4.624 4.350 0.000 0.000 0.259 144 T C 0.013 174.662 174.700 -0.085 0.000 1.015 144 T CA -0.181 61.847 62.100 -0.120 0.000 0.908 144 T CB -0.332 68.489 68.868 -0.078 0.000 1.054 144 T HN 0.372 nan 8.240 nan 0.000 0.567 145 K N 1.028 121.368 120.400 -0.099 0.000 2.482 145 K HA 0.366 4.686 4.320 0.000 0.000 0.251 145 K C 0.485 177.073 176.600 -0.020 0.000 0.936 145 K CA -0.439 55.820 56.287 -0.048 0.000 0.791 145 K CB 2.024 34.498 32.500 -0.044 0.000 1.213 145 K HN 0.136 nan 8.250 nan 0.000 0.428 146 S N -0.145 115.558 115.700 0.005 0.000 2.603 146 S HA -0.038 4.432 4.470 0.000 0.000 0.220 146 S C 1.221 175.840 174.600 0.031 0.000 0.967 146 S CA 0.969 59.185 58.200 0.027 0.000 0.920 146 S CB 0.169 63.390 63.200 0.035 0.000 0.773 146 S HN 0.501 nan 8.310 nan 0.000 0.529 147 S N -0.541 115.173 115.700 0.022 0.000 3.640 147 S HA 0.435 4.905 4.470 0.000 0.000 0.246 147 S C 1.147 175.763 174.600 0.027 0.000 1.133 147 S CA 0.361 58.578 58.200 0.027 0.000 0.882 147 S CB -0.390 62.825 63.200 0.024 0.000 1.015 147 S HN 0.620 nan 8.310 nan 0.000 0.469 148 G N 1.166 109.977 108.800 0.018 0.000 2.546 148 G HA2 0.537 4.497 3.960 0.000 0.000 0.239 148 G HA3 0.537 4.497 3.960 0.000 0.000 0.239 148 G C -0.841 174.072 174.900 0.022 0.000 1.476 148 G CA -0.022 45.092 45.100 0.022 0.000 1.064 148 G HN 0.507 nan 8.290 nan 0.000 0.561 149 S N -1.237 114.479 115.700 0.027 0.000 2.668 149 S HA 0.584 5.054 4.470 0.000 0.000 0.277 149 S C -0.875 173.735 174.600 0.016 0.000 1.170 149 S CA -0.405 57.816 58.200 0.035 0.000 0.994 149 S CB 1.638 64.928 63.200 0.151 0.000 1.051 149 S HN 0.714 nan 8.310 nan 0.000 0.484 150 S N 2.655 118.278 115.700 -0.129 0.000 2.614 150 S HA 0.480 4.950 4.470 0.000 0.000 0.259 150 S C -1.904 172.568 174.600 -0.213 0.000 1.118 150 S CA -0.447 57.715 58.200 -0.065 0.000 1.065 150 S CB 0.209 63.387 63.200 -0.036 0.000 1.121 150 S HN 0.535 nan 8.310 nan 0.000 0.458 151 Y N 4.987 125.324 120.300 0.062 0.000 2.341 151 Y HA 0.478 5.028 4.550 0.000 0.000 0.340 151 Y C -1.469 174.474 175.900 0.073 0.000 0.997 151 Y CA -1.615 56.532 58.100 0.079 0.000 1.149 151 Y CB 0.798 39.310 38.460 0.087 0.000 1.171 151 Y HN 0.466 nan 8.280 nan 0.000 0.494 152 P HA 0.214 nan 4.420 nan 0.000 0.281 152 P C -0.155 177.259 177.300 0.192 0.000 1.249 152 P CA -0.376 62.809 63.100 0.142 0.000 0.810 152 P CB 2.085 33.844 31.700 0.098 0.000 1.008 153 S N 0.541 116.316 115.700 0.126 0.000 2.425 153 S HA 0.072 4.542 4.470 0.000 0.000 0.225 153 S C 1.030 175.745 174.600 0.191 0.000 1.024 153 S CA 0.356 58.612 58.200 0.094 0.000 0.951 153 S CB -0.284 62.934 63.200 0.030 0.000 0.796 153 S HN 0.367 nan 8.310 nan 0.000 0.498 154 L N 2.147 123.471 121.223 0.169 0.000 2.307 154 L HA 0.414 4.755 4.340 0.000 0.000 0.282 154 L C -0.355 176.597 176.870 0.137 0.000 1.051 154 L CA -0.788 54.143 54.840 0.152 0.000 0.804 154 L CB 0.936 42.954 42.059 -0.068 0.000 1.197 154 L HN 0.140 nan 8.230 nan 0.000 0.431 155 L N 4.044 125.311 121.223 0.073 0.000 2.628 155 L HA -0.035 4.306 4.340 0.000 0.000 0.274 155 L C 0.069 176.729 176.870 -0.351 0.000 1.209 155 L CA 0.769 55.253 54.840 -0.592 0.000 0.930 155 L CB -0.076 41.636 42.059 -0.579 0.000 1.183 155 L HN 0.503 nan 8.230 nan 0.000 0.492 156 Q N 4.095 123.660 119.800 -0.391 0.000 2.221 156 Q HA 0.398 4.738 4.340 0.000 0.000 0.242 156 Q C -0.662 175.106 176.000 -0.387 0.000 0.940 156 Q CA -0.274 55.347 55.803 -0.303 0.000 0.896 156 Q CB 1.684 30.301 28.738 -0.201 0.000 1.226 156 Q HN 0.751 nan 8.270 nan 0.000 0.463 157 c N 1.473 119.741 118.600 -0.554 0.000 2.707 157 c HA 0.825 5.395 4.570 0.000 0.000 0.313 157 c C -0.940 172.815 174.090 -0.560 0.000 1.209 157 c CA -0.594 55.335 56.329 -0.666 0.000 1.635 157 c CB 1.716 43.588 42.510 -1.063 0.000 2.206 157 c HN 0.756 nan 8.230 nan 0.000 0.485 158 L N 2.407 123.497 121.223 -0.221 0.000 2.549 158 L HA 0.514 4.854 4.340 0.000 0.000 0.259 158 L C -1.430 175.503 176.870 0.105 0.000 0.934 158 L CA -0.299 54.560 54.840 0.031 0.000 0.865 158 L CB 1.343 43.431 42.059 0.048 0.000 1.352 158 L HN 0.665 nan 8.230 nan 0.000 0.410 159 K N 3.964 124.486 120.400 0.203 0.000 2.265 159 K HA 0.908 5.228 4.320 0.000 0.000 0.267 159 K C -1.046 175.656 176.600 0.169 0.000 0.994 159 K CA -0.477 55.902 56.287 0.153 0.000 0.860 159 K CB 1.878 34.478 32.500 0.167 0.000 1.099 159 K HN 0.756 nan 8.250 nan 0.000 0.448 160 A N 4.226 127.046 122.820 0.001 0.000 2.486 160 A HA 0.637 4.957 4.320 0.000 0.000 0.300 160 A C -2.775 174.670 177.584 -0.232 0.000 1.048 160 A CA -1.611 50.298 52.037 -0.214 0.000 0.696 160 A CB 1.493 20.261 19.000 -0.386 0.000 1.278 160 A HN 0.437 nan 8.150 nan 0.000 0.405 161 P HA 0.394 nan 4.420 nan 0.000 0.284 161 P C -0.464 176.714 177.300 -0.205 0.000 1.258 161 P CA -0.226 62.766 63.100 -0.181 0.000 0.824 161 P CB 1.350 32.977 31.700 -0.122 0.000 1.038 162 V N 3.334 123.160 119.914 -0.145 0.000 2.555 162 V HA 0.094 4.214 4.120 0.000 0.000 0.286 162 V C 0.955 176.990 176.094 -0.098 0.000 1.044 162 V CA -0.136 62.086 62.300 -0.129 0.000 1.026 162 V CB 0.113 31.878 31.823 -0.096 0.000 0.981 162 V HN 0.354 nan 8.190 nan 0.000 0.480 163 L N 4.022 125.193 121.223 -0.088 0.000 2.399 163 L HA 0.451 4.791 4.340 0.000 0.000 0.265 163 L C 0.879 177.728 176.870 -0.035 0.000 1.089 163 L CA -0.371 54.433 54.840 -0.060 0.000 0.802 163 L CB 1.529 43.555 42.059 -0.056 0.000 1.180 163 L HN 0.806 nan 8.230 nan 0.000 0.454 164 S N -1.054 114.632 115.700 -0.024 0.000 2.573 164 S HA -0.057 4.413 4.470 0.000 0.000 0.277 164 S C 0.608 175.205 174.600 -0.005 0.000 1.346 164 S CA -0.377 57.815 58.200 -0.014 0.000 1.034 164 S CB 1.080 64.274 63.200 -0.010 0.000 0.879 164 S HN 0.759 nan 8.310 nan 0.000 0.528 165 D N 1.712 122.112 120.400 0.000 0.000 2.149 165 D HA -0.157 4.483 4.640 0.000 0.000 0.198 165 D C 1.999 178.308 176.300 0.016 0.000 0.990 165 D CA 1.807 55.813 54.000 0.011 0.000 0.839 165 D CB -0.287 40.519 40.800 0.010 0.000 0.948 165 D HN 0.567 nan 8.370 nan 0.000 0.460 166 S N -0.833 114.872 115.700 0.010 0.000 2.353 166 S HA -0.209 4.261 4.470 0.000 0.000 0.222 166 S C 2.120 176.725 174.600 0.009 0.000 1.035 166 S CA 2.291 60.498 58.200 0.010 0.000 1.025 166 S CB -0.720 62.483 63.200 0.005 0.000 0.902 166 S HN 0.472 nan 8.310 nan 0.000 0.440 167 S N 0.058 115.759 115.700 0.002 0.000 2.402 167 S HA -0.129 4.341 4.470 0.000 0.000 0.229 167 S C 2.261 176.861 174.600 -0.001 0.000 1.021 167 S CA 1.152 59.348 58.200 -0.006 0.000 0.974 167 S CB -1.481 61.712 63.200 -0.012 0.000 0.800 167 S HN 0.715 nan 8.310 nan 0.000 0.484 168 c N 2.187 120.799 118.600 0.020 0.000 2.425 168 c HA 0.060 4.631 4.570 0.000 0.000 0.277 168 c C 2.620 176.775 174.090 0.108 0.000 1.280 168 c CA 1.085 57.451 56.329 0.062 0.000 1.744 168 c CB -1.205 41.335 42.510 0.050 0.000 1.989 168 c HN 0.649 nan 8.230 nan 0.000 0.491 169 K N 0.028 120.471 120.400 0.073 0.000 2.228 169 K HA -0.048 4.272 4.320 0.000 0.000 0.202 169 K C 2.317 178.948 176.600 0.051 0.000 1.051 169 K CA 1.187 57.526 56.287 0.086 0.000 0.960 169 K CB -0.264 32.273 32.500 0.062 0.000 0.743 169 K HN 0.455 nan 8.250 nan 0.000 0.458 170 S N 0.452 116.159 115.700 0.012 0.000 2.428 170 S HA -0.060 4.410 4.470 0.000 0.000 0.230 170 S C 1.797 176.355 174.600 -0.070 0.000 1.014 170 S CA 1.171 59.361 58.200 -0.016 0.000 0.957 170 S CB 0.010 63.198 63.200 -0.020 0.000 0.784 170 S HN 0.161 nan 8.310 nan 0.000 0.499 171 S N -0.336 115.287 115.700 -0.128 0.000 2.425 171 S HA 0.162 4.633 4.470 0.000 0.000 0.225 171 S C -0.214 174.047 174.600 -0.565 0.000 1.024 171 S CA 0.433 58.415 58.200 -0.364 0.000 0.951 171 S CB -0.132 62.785 63.200 -0.472 0.000 0.796 171 S HN 0.626 nan 8.310 nan 0.000 0.498 172 Y N 1.297 121.556 120.300 -0.068 0.000 2.747 172 Y HA 0.404 4.954 4.550 0.000 0.000 0.362 172 Y C -2.917 173.016 175.900 0.056 0.000 1.026 172 Y CA -3.095 54.999 58.100 -0.011 0.000 1.135 172 Y CB 0.025 38.513 38.460 0.045 0.000 1.175 172 Y HN 0.039 nan 8.280 nan 0.000 0.643 173 P HA 0.061 nan 4.420 nan 0.000 0.263 173 P C 0.952 178.328 177.300 0.127 0.000 1.195 173 P CA 1.237 64.403 63.100 0.110 0.000 0.762 173 P CB 0.697 32.442 31.700 0.074 0.000 0.799 174 G N 3.085 111.945 108.800 0.100 0.000 2.203 174 G HA2 -0.321 3.639 3.960 0.000 0.000 0.263 174 G HA3 -0.321 3.639 3.960 0.000 0.000 0.263 174 G C 0.620 175.571 174.900 0.084 0.000 1.012 174 G CA 0.328 45.474 45.100 0.078 0.000 0.749 174 G HN 0.621 nan 8.290 nan 0.000 0.512 175 Q N -1.340 118.545 119.800 0.142 0.000 2.179 175 Q HA 0.305 4.645 4.340 0.000 0.000 0.244 175 Q C 0.569 176.680 176.000 0.185 0.000 0.808 175 Q CA -0.303 55.578 55.803 0.129 0.000 0.955 175 Q CB 1.108 29.962 28.738 0.193 0.000 1.141 175 Q HN 0.486 nan 8.270 nan 0.000 0.485 176 I N 2.842 123.536 120.570 0.207 0.000 2.325 176 I HA 0.144 4.314 4.170 0.000 0.000 0.291 176 I C 0.960 177.147 176.117 0.116 0.000 1.019 176 I CA 0.197 61.612 61.300 0.192 0.000 1.302 176 I CB 0.826 38.920 38.000 0.158 0.000 1.401 176 I HN 0.082 nan 8.210 nan 0.000 0.485 177 T N 1.803 116.422 114.554 0.109 0.000 2.880 177 T HA 0.437 4.787 4.350 0.000 0.000 0.279 177 T C 1.259 175.992 174.700 0.056 0.000 0.990 177 T CA -0.176 61.963 62.100 0.064 0.000 0.938 177 T CB 1.438 70.336 68.868 0.050 0.000 1.206 177 T HN 0.651 nan 8.240 nan 0.000 0.573 178 G N -0.085 108.733 108.800 0.030 0.000 2.679 178 G HA2 -0.012 3.948 3.960 0.000 0.000 0.212 178 G HA3 -0.012 3.948 3.960 0.000 0.000 0.212 178 G C 0.872 175.782 174.900 0.017 0.000 1.137 178 G CA -0.182 44.926 45.100 0.014 0.000 0.787 178 G HN 0.719 nan 8.290 nan 0.000 0.534 179 N N 0.362 119.093 118.700 0.052 0.000 2.321 179 N HA 0.286 5.026 4.740 0.000 0.000 0.242 179 N C -0.217 175.387 175.510 0.156 0.000 1.141 179 N CA 0.195 53.307 53.050 0.104 0.000 0.864 179 N CB 0.598 39.184 38.487 0.165 0.000 1.100 179 N HN 0.297 nan 8.380 nan 0.000 0.510 180 M N 0.925 120.594 119.600 0.115 0.000 2.484 180 M HA 0.532 5.013 4.480 0.000 0.000 0.289 180 M C -0.923 175.417 176.300 0.067 0.000 1.206 180 M CA -0.788 54.580 55.300 0.113 0.000 0.892 180 M CB 3.045 35.728 32.600 0.139 0.000 1.712 180 M HN -0.087 nan 8.290 nan 0.000 0.462 181 I N -1.647 118.958 120.570 0.058 0.000 2.769 181 I HA 0.693 4.863 4.170 0.000 0.000 0.298 181 I C -1.245 174.896 176.117 0.038 0.000 1.128 181 I CA -0.739 60.583 61.300 0.036 0.000 1.031 181 I CB 2.115 40.132 38.000 0.029 0.000 1.235 181 I HN 0.612 nan 8.210 nan 0.000 0.423 182 c N 4.370 122.977 118.600 0.011 0.000 2.330 182 c HA 0.674 5.244 4.570 0.000 0.000 0.344 182 c C 0.292 174.375 174.090 -0.011 0.000 1.273 182 c CA -0.366 55.974 56.329 0.020 0.000 1.879 182 c CB 0.736 43.254 42.510 0.013 0.000 2.376 182 c HN 0.541 nan 8.230 nan 0.000 0.534 183 V N 4.692 124.607 119.914 0.002 0.000 2.340 183 V HA 0.340 4.460 4.120 0.000 0.000 0.277 183 V C -0.745 175.241 176.094 -0.181 0.000 1.017 183 V CA -0.244 61.939 62.300 -0.195 0.000 0.820 183 V CB 0.100 31.642 31.823 -0.469 0.000 1.028 183 V HN 0.681 nan 8.190 nan 0.000 0.436 184 F N 4.023 123.984 119.950 0.020 0.000 2.410 184 F HA 0.464 4.991 4.527 0.000 0.000 0.349 184 F C 1.167 176.967 175.800 0.001 0.000 1.117 184 F CA -0.781 57.224 58.000 0.009 0.000 1.104 184 F CB 1.336 40.343 39.000 0.011 0.000 1.122 184 F HN 0.286 nan 8.300 nan 0.000 0.483 185 L N 2.254 123.557 121.223 0.133 0.000 2.552 185 L HA -0.040 4.301 4.340 0.000 0.000 0.227 185 L C 1.522 178.433 176.870 0.068 0.000 1.146 185 L CA 0.796 55.671 54.840 0.059 0.000 0.858 185 L CB -0.466 41.608 42.059 0.024 0.000 0.969 185 L HN 0.677 nan 8.230 nan 0.000 0.451 186 E N 0.405 120.674 120.200 0.115 0.000 2.474 186 E HA 0.219 4.569 4.350 0.000 0.000 0.194 186 E C 0.769 177.408 176.600 0.066 0.000 1.041 186 E CA 0.346 56.790 56.400 0.074 0.000 0.874 186 E CB 0.234 29.975 29.700 0.068 0.000 0.914 186 E HN 0.250 nan 8.360 nan 0.000 0.498 187 G N 2.809 111.677 108.800 0.113 0.000 3.445 187 G HA2 -0.283 3.677 3.960 0.000 0.000 0.634 187 G HA3 -0.283 3.677 3.960 0.000 0.000 0.634 187 G C -0.593 174.343 174.900 0.060 0.000 0.909 187 G CA -0.124 45.033 45.100 0.096 0.000 0.740 187 G HN 0.190 nan 8.290 nan 0.000 0.441 188 K N 0.603 121.063 120.400 0.100 0.000 6.252 188 K HA -0.026 4.295 4.320 0.000 0.000 0.630 188 K C -0.040 176.741 176.600 0.302 0.000 2.448 188 K CA 1.797 58.201 56.287 0.196 0.000 1.821 188 K CB 0.028 32.657 32.500 0.216 0.000 1.885 188 K HN 1.170 nan 8.250 nan 0.000 0.271 189 D N -0.343 120.175 120.400 0.197 0.000 2.807 189 D HA 0.180 4.820 4.640 0.000 0.000 0.279 189 D C -1.256 175.122 176.300 0.130 0.000 1.247 189 D CA 0.135 54.237 54.000 0.171 0.000 0.749 189 D CB 0.974 41.860 40.800 0.145 0.000 1.264 189 D HN 0.386 nan 8.370 nan 0.000 0.421 190 S N -0.062 115.725 115.700 0.144 0.000 2.617 190 S HA 0.716 5.186 4.470 0.000 0.000 0.269 190 S C 0.025 174.669 174.600 0.074 0.000 1.292 190 S CA -0.496 57.773 58.200 0.115 0.000 1.010 190 S CB 1.308 64.605 63.200 0.161 0.000 0.944 190 S HN 0.710 nan 8.310 nan 0.000 0.536 191 c N 0.506 119.151 118.600 0.075 0.000 3.318 191 c HA 0.545 5.115 4.570 0.000 0.000 0.329 191 c C -1.041 173.124 174.090 0.125 0.000 1.449 191 c CA -0.534 55.843 56.329 0.079 0.000 1.397 191 c CB 1.231 43.768 42.510 0.045 0.000 1.810 191 c HN 1.014 nan 8.230 nan 0.000 0.449 192 Q N 0.883 120.774 119.800 0.151 0.000 2.436 192 Q HA 0.379 4.719 4.340 0.000 0.000 0.326 192 Q C 0.967 177.159 176.000 0.319 0.000 1.079 192 Q CA 2.183 58.119 55.803 0.222 0.000 1.049 192 Q CB -0.036 28.847 28.738 0.243 0.000 1.047 192 Q HN 1.462 nan 8.270 nan 0.000 0.386 193 G N 2.692 111.672 108.800 0.299 0.000 2.201 193 G HA2 -0.186 3.774 3.960 0.000 0.000 0.212 193 G HA3 -0.186 3.774 3.960 0.000 0.000 0.212 193 G C 0.334 175.448 174.900 0.357 0.000 0.994 193 G CA 0.049 45.376 45.100 0.378 0.000 0.644 193 G HN 0.622 nan 8.290 nan 0.000 0.508 194 D N 0.946 121.489 120.400 0.239 0.000 2.369 194 D HA 0.223 4.863 4.640 0.000 0.000 0.211 194 D C 1.096 177.482 176.300 0.144 0.000 1.077 194 D CA 0.400 54.512 54.000 0.187 0.000 0.842 194 D CB 0.430 41.311 40.800 0.134 0.000 0.947 194 D HN 0.313 nan 8.370 nan 0.000 0.509 195 S N -0.361 115.420 115.700 0.135 0.000 2.558 195 S HA 0.298 4.768 4.470 0.000 0.000 0.288 195 S C 1.577 176.179 174.600 0.005 0.000 1.318 195 S CA 0.790 59.050 58.200 0.101 0.000 1.056 195 S CB 1.063 64.370 63.200 0.178 0.000 0.853 195 S HN 0.474 nan 8.310 nan 0.000 0.505 196 G N 2.104 110.903 108.800 -0.002 0.000 2.267 196 G HA2 -0.211 3.749 3.960 0.000 0.000 0.257 196 G HA3 -0.211 3.749 3.960 0.000 0.000 0.257 196 G C 0.466 175.395 174.900 0.049 0.000 0.998 196 G CA 0.007 45.092 45.100 -0.024 0.000 0.620 196 G HN 1.141 nan 8.290 nan 0.000 0.529 197 G N 0.612 109.464 108.800 0.087 0.000 2.636 197 G HA2 0.532 4.493 3.960 0.000 0.000 0.246 197 G HA3 0.532 4.493 3.960 0.000 0.000 0.246 197 G C -2.087 172.891 174.900 0.130 0.000 1.216 197 G CA -0.314 44.850 45.100 0.108 0.000 0.854 197 G HN 0.319 nan 8.290 nan 0.000 0.572 198 P HA 0.307 nan 4.420 nan 0.000 0.275 198 P C -0.493 176.856 177.300 0.082 0.000 1.228 198 P CA -0.417 62.766 63.100 0.138 0.000 0.786 198 P CB 1.472 33.343 31.700 0.284 0.000 0.927 199 V N 3.584 123.504 119.914 0.011 0.000 2.383 199 V HA 0.119 4.239 4.120 0.000 0.000 0.264 199 V C -0.204 175.837 176.094 -0.087 0.000 1.001 199 V CA -0.543 61.702 62.300 -0.093 0.000 0.828 199 V CB 1.311 32.995 31.823 -0.232 0.000 1.069 199 V HN 0.239 nan 8.190 nan 0.000 0.451 200 V N 2.639 122.515 119.914 -0.063 0.000 2.461 200 V HA 0.299 4.419 4.120 0.000 0.000 0.275 200 V C 0.170 176.219 176.094 -0.075 0.000 1.047 200 V CA -0.199 62.041 62.300 -0.099 0.000 0.955 200 V CB 1.071 32.810 31.823 -0.139 0.000 0.988 200 V HN 0.865 nan 8.190 nan 0.000 0.471 201 c N 4.396 122.948 118.600 -0.080 0.000 2.344 201 c HA 0.486 5.056 4.570 0.000 0.000 0.326 201 c C 0.819 174.877 174.090 -0.053 0.000 1.201 201 c CA -1.044 55.247 56.329 -0.062 0.000 1.410 201 c CB -0.455 42.014 42.510 -0.068 0.000 2.070 201 c HN 1.078 nan 8.230 nan 0.000 0.445 202 N N 1.402 120.079 118.700 -0.039 0.000 2.829 202 N HA -0.141 4.600 4.740 0.000 0.000 0.250 202 N C 0.895 176.381 175.510 -0.041 0.000 1.090 202 N CA 1.634 54.665 53.050 -0.033 0.000 0.781 202 N CB -1.123 37.346 38.487 -0.030 0.000 1.124 202 N HN 1.571 nan 8.380 nan 0.000 0.559 203 G N -1.485 107.280 108.800 -0.059 0.000 2.141 203 G HA2 -0.319 3.641 3.960 0.000 0.000 0.242 203 G HA3 -0.319 3.641 3.960 0.000 0.000 0.242 203 G C -0.102 174.732 174.900 -0.110 0.000 0.982 203 G CA 0.694 45.747 45.100 -0.079 0.000 0.662 203 G HN 0.522 nan 8.290 nan 0.000 0.527 210 Q N 2.278 122.054 119.800 -0.041 0.000 2.373 210 Q HA 0.506 4.846 4.340 0.000 0.000 0.210 210 Q C 0.644 176.649 176.000 0.009 0.000 0.913 210 Q CA 0.934 56.726 55.803 -0.019 0.000 0.911 210 Q CB 1.465 30.175 28.738 -0.048 0.000 1.040 210 Q HN 0.771 nan 8.270 nan 0.000 0.521 211 G N 0.034 108.834 108.800 0.000 0.000 2.660 211 G HA2 0.656 4.617 3.960 0.000 0.000 0.294 211 G HA3 0.656 4.617 3.960 0.000 0.000 0.294 211 G C -1.339 173.641 174.900 0.133 0.000 1.369 211 G CA -0.557 44.580 45.100 0.063 0.000 0.912 211 G HN 0.016 nan 8.290 nan 0.000 0.479 212 I N 1.272 121.974 120.570 0.220 0.000 2.418 212 I HA 0.220 4.390 4.170 0.000 0.000 0.287 212 I C 0.172 176.455 176.117 0.277 0.000 1.008 212 I CA -1.000 60.423 61.300 0.205 0.000 1.104 212 I CB 2.156 40.226 38.000 0.117 0.000 1.264 212 I HN 0.132 nan 8.210 nan 0.000 0.438 213 V N 5.572 125.656 119.914 0.283 0.000 2.584 213 V HA -0.079 4.041 4.120 0.000 0.000 0.303 213 V C 0.795 176.890 176.094 0.002 0.000 1.035 213 V CA 0.918 63.258 62.300 0.067 0.000 1.172 213 V CB 0.723 32.615 31.823 0.115 0.000 0.896 213 V HN 0.979 nan 8.190 nan 0.000 0.486 214 S N 4.842 120.431 115.700 -0.185 0.000 3.517 214 S HA 0.421 4.891 4.470 0.000 0.000 0.173 214 S C -0.013 174.639 174.600 0.087 0.000 0.785 214 S CA 0.073 58.328 58.200 0.092 0.000 0.932 214 S CB 0.518 63.807 63.200 0.149 0.000 1.213 214 S HN 0.867 nan 8.310 nan 0.000 0.772 215 W N 0.618 121.786 121.300 -0.221 0.000 3.624 215 W HA 0.704 5.364 4.660 0.000 0.000 0.359 215 W C -0.033 176.376 176.519 -0.183 0.000 1.122 215 W CA -0.285 56.950 57.345 -0.184 0.000 1.009 215 W CB 0.102 29.458 29.460 -0.173 0.000 1.586 215 W HN 0.924 nan 8.180 nan 0.000 0.610 216 G N -0.911 108.003 108.800 0.190 0.000 2.368 216 G HA2 0.265 4.225 3.960 0.000 0.000 0.302 216 G HA3 0.265 4.225 3.960 0.000 0.000 0.302 216 G C -2.106 173.100 174.900 0.509 0.000 1.329 216 G CA -1.088 44.040 45.100 0.048 0.000 0.935 216 G HN 0.486 nan 8.290 nan 0.000 0.590 220 c N 1.005 119.674 118.600 0.114 0.000 3.471 220 c HA 0.816 5.386 4.570 0.000 0.000 0.191 220 c C -0.633 173.510 174.090 0.089 0.000 1.480 220 c CA -0.700 55.686 56.329 0.095 0.000 1.281 220 c CB -0.608 41.946 42.510 0.072 0.000 1.898 220 c HN 0.578 nan 8.230 nan 0.000 0.533 221 Q N 0.519 120.374 119.800 0.092 0.000 2.837 221 Q HA 0.147 4.488 4.340 0.000 0.000 0.239 221 Q C -1.033 175.004 176.000 0.061 0.000 1.001 221 Q CA -0.328 55.523 55.803 0.081 0.000 0.960 221 Q CB 1.076 29.881 28.738 0.110 0.000 1.923 221 Q HN 0.640 nan 8.270 nan 0.000 0.471 222 K N 1.493 121.922 120.400 0.047 0.000 2.447 222 K HA 0.075 4.395 4.320 0.000 0.000 0.281 222 K C -0.095 176.508 176.600 0.005 0.000 1.031 222 K CA 0.664 56.970 56.287 0.032 0.000 1.019 222 K CB 0.059 32.574 32.500 0.026 0.000 0.918 222 K HN 0.645 nan 8.250 nan 0.000 0.476 223 N N 2.276 120.968 118.700 -0.013 0.000 2.776 223 N HA -0.136 4.605 4.740 0.000 0.000 0.250 223 N C -1.547 173.856 175.510 -0.178 0.000 1.112 223 N CA 1.003 54.008 53.050 -0.075 0.000 0.733 223 N CB -0.302 38.142 38.487 -0.072 0.000 1.097 223 N HN 0.525 nan 8.380 nan 0.000 0.558 224 K N -0.571 119.753 120.400 -0.128 0.000 3.157 224 K HA 0.269 4.590 4.320 0.000 0.000 0.173 224 K C -2.718 173.875 176.600 -0.012 0.000 1.127 224 K CA -1.076 55.086 56.287 -0.209 0.000 0.849 224 K CB 1.407 33.847 32.500 -0.100 0.000 1.038 224 K HN 0.158 nan 8.250 nan 0.000 0.603 225 P HA 0.055 nan 4.420 nan 0.000 0.272 225 P C 0.420 177.749 177.300 0.049 0.000 1.230 225 P CA -0.081 63.051 63.100 0.054 0.000 0.788 225 P CB 0.924 32.636 31.700 0.020 0.000 0.949 226 G N 0.685 109.494 108.800 0.015 0.000 2.442 226 G HA2 0.353 4.313 3.960 0.000 0.000 0.249 226 G HA3 0.353 4.313 3.960 0.000 0.000 0.249 226 G C -0.364 174.305 174.900 -0.386 0.000 1.263 226 G CA -0.406 44.568 45.100 -0.209 0.000 0.846 226 G HN 0.348 nan 8.290 nan 0.000 0.555 227 V N 2.526 121.908 119.914 -0.888 0.000 2.407 227 V HA 0.375 4.495 4.120 0.000 0.000 0.278 227 V C -0.771 174.854 176.094 -0.783 0.000 1.037 227 V CA -0.509 61.243 62.300 -0.913 0.000 0.900 227 V CB 0.465 31.184 31.823 -1.839 0.000 0.983 227 V HN 0.584 nan 8.190 nan 0.000 0.459 228 Y N 1.109 121.274 120.300 -0.224 0.000 2.468 228 Y HA 0.488 5.038 4.550 0.000 0.000 0.342 228 Y C 0.868 176.771 175.900 0.005 0.000 1.021 228 Y CA -0.995 57.060 58.100 -0.074 0.000 1.079 228 Y CB 1.534 39.962 38.460 -0.054 0.000 1.226 228 Y HN 0.528 nan 8.280 nan 0.000 0.460 229 T N 2.200 116.872 114.554 0.197 0.000 2.916 229 T HA 0.056 4.406 4.350 0.000 0.000 0.303 229 T C 0.152 174.980 174.700 0.213 0.000 1.025 229 T CA -0.499 61.714 62.100 0.189 0.000 1.142 229 T CB 0.175 69.114 68.868 0.120 0.000 0.947 229 T HN 0.401 nan 8.240 nan 0.000 0.544 230 K N 3.857 124.404 120.400 0.245 0.000 2.111 230 K HA 0.188 4.508 4.320 0.000 0.000 0.249 230 K C 1.133 177.904 176.600 0.285 0.000 1.157 230 K CA -0.303 56.101 56.287 0.196 0.000 1.048 230 K CB -0.357 32.216 32.500 0.122 0.000 1.498 230 K HN 0.404 nan 8.250 nan 0.000 0.344 231 V N 2.544 122.612 119.914 0.257 0.000 2.370 231 V HA -0.392 3.728 4.120 0.000 0.000 0.252 231 V C 2.334 178.572 176.094 0.241 0.000 1.068 231 V CA 2.048 64.533 62.300 0.308 0.000 1.061 231 V CB -1.092 30.834 31.823 0.173 0.000 0.656 231 V HN 0.984 nan 8.190 nan 0.000 0.455 232 c N 0.293 118.962 118.600 0.115 0.000 2.409 232 c HA -0.069 4.501 4.570 0.000 0.000 0.288 232 c C 2.049 176.137 174.090 -0.002 0.000 1.395 232 c CA 0.658 57.018 56.329 0.050 0.000 1.792 232 c CB -1.713 40.807 42.510 0.016 0.000 1.847 232 c HN 0.599 nan 8.230 nan 0.000 0.534 233 N N -0.430 118.220 118.700 -0.084 0.000 2.336 233 N HA 0.116 4.856 4.740 0.000 0.000 0.189 233 N C 0.419 175.629 175.510 -0.499 0.000 1.113 233 N CA 0.660 53.516 53.050 -0.324 0.000 0.858 233 N CB -0.221 37.957 38.487 -0.514 0.000 0.970 233 N HN 0.750 nan 8.380 nan 0.000 0.471 234 Y N -1.165 119.213 120.300 0.129 0.000 2.500 234 Y HA 0.254 4.805 4.550 0.000 0.000 0.246 234 Y C 1.828 177.865 175.900 0.229 0.000 1.146 234 Y CA -0.290 57.956 58.100 0.243 0.000 1.230 234 Y CB 0.181 38.824 38.460 0.306 0.000 1.214 234 Y HN -0.219 nan 8.280 nan 0.000 0.526 235 V N 0.604 120.643 119.914 0.208 0.000 2.282 235 V HA -0.378 3.742 4.120 0.000 0.000 0.249 235 V C 2.216 178.367 176.094 0.094 0.000 1.057 235 V CA 2.538 64.910 62.300 0.120 0.000 1.032 235 V CB -0.540 31.317 31.823 0.056 0.000 0.645 235 V HN 0.461 nan 8.190 nan 0.000 0.447 236 N N -0.907 117.856 118.700 0.104 0.000 2.084 236 N HA -0.251 4.489 4.740 0.000 0.000 0.190 236 N C 1.552 177.134 175.510 0.120 0.000 1.030 236 N CA 2.010 55.109 53.050 0.083 0.000 0.849 236 N CB -0.402 38.133 38.487 0.079 0.000 1.012 236 N HN 0.604 nan 8.380 nan 0.000 0.423 237 W N 1.233 122.568 121.300 0.059 0.000 2.335 237 W HA -0.085 4.575 4.660 0.000 0.000 0.311 237 W C 1.798 178.318 176.519 0.003 0.000 1.213 237 W CA 1.486 58.867 57.345 0.061 0.000 1.274 237 W CB -0.583 28.989 29.460 0.187 0.000 1.148 237 W HN 0.113 nan 8.180 nan 0.000 0.498 238 I N 0.481 120.954 120.570 -0.162 0.000 2.076 238 I HA -0.424 3.746 4.170 0.000 0.000 0.237 238 I C 2.669 178.494 176.117 -0.487 0.000 1.059 238 I CA 2.097 63.114 61.300 -0.471 0.000 1.317 238 I CB -1.035 36.877 38.000 -0.146 0.000 1.037 238 I HN 0.075 nan 8.210 nan 0.000 0.398 239 Q N 0.106 119.741 119.800 -0.275 0.000 2.152 239 Q HA -0.262 4.078 4.340 0.000 0.000 0.206 239 Q C 2.312 178.145 176.000 -0.279 0.000 0.985 239 Q CA 1.362 57.011 55.803 -0.256 0.000 0.863 239 Q CB -0.124 28.530 28.738 -0.140 0.000 0.904 239 Q HN 0.522 nan 8.270 nan 0.000 0.422 240 Q N -0.324 119.324 119.800 -0.252 0.000 2.016 240 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 240 Q C 2.199 178.015 176.000 -0.306 0.000 0.978 240 Q CA 1.597 57.273 55.803 -0.212 0.000 0.833 240 Q CB -0.747 27.918 28.738 -0.122 0.000 0.895 240 Q HN 0.355 nan 8.270 nan 0.000 0.427 241 T N 2.079 116.334 114.554 -0.499 0.000 2.720 241 T HA -0.099 4.251 4.350 0.000 0.000 0.268 241 T C 2.015 176.376 174.700 -0.565 0.000 1.037 241 T CA 1.055 62.832 62.100 -0.538 0.000 1.144 241 T CB -0.231 68.121 68.868 -0.859 0.000 0.864 241 T HN 0.199 nan 8.240 nan 0.000 0.444 242 I N 1.124 121.225 120.570 -0.782 0.000 2.315 242 I HA -0.139 4.031 4.170 0.000 0.000 0.248 242 I C 2.890 178.774 176.117 -0.388 0.000 1.117 242 I CA 0.998 61.734 61.300 -0.940 0.000 1.404 242 I CB -0.470 36.910 38.000 -1.033 0.000 1.071 242 I HN 0.190 nan 8.210 nan 0.000 0.419 243 A N 0.699 123.348 122.820 -0.285 0.000 1.969 243 A HA -0.062 4.258 4.320 0.000 0.000 0.218 243 A C 2.455 179.988 177.584 -0.084 0.000 1.169 243 A CA 1.710 53.660 52.037 -0.145 0.000 0.635 243 A CB -0.545 18.379 19.000 -0.126 0.000 0.810 243 A HN 0.431 nan 8.150 nan 0.000 0.445 244 A N -0.864 121.898 122.820 -0.097 0.000 2.072 244 A HA 0.119 4.439 4.320 0.000 0.000 0.216 244 A C 1.134 178.729 177.584 0.018 0.000 1.156 244 A CA 0.309 52.324 52.037 -0.037 0.000 0.701 244 A CB -0.112 18.862 19.000 -0.043 0.000 0.816 244 A HN 0.526 nan 8.150 nan 0.000 0.458 245 N N 0.000 118.732 118.700 0.054 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.160 53.050 0.184 0.000 0.885 245 N CB 0.000 38.693 38.487 0.344 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667