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 3l33_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcEEN SLPYQVSLNX XSGSHFcGGS LISEQWVVSA AHcYKTRIQV DATA SEQUENCE RLXGEHNIKV LEGNEQFINA AKIIRHPKYN RDTLDNDIML IKLSSPAVIN DATA SEQUENCE ARVSTISLPT XAPPAXAGTE cLISGWGNTL SFGADYPDEL KcLDAPVLTQ DATA SEQUENCE AEcKASYPGK ITNSMFcVFL EGKDScQRDA GGPVVcNGQX XXXLQGVVSW DATA SEQUENCE GHXGcWKNRP GVYTKVYNYV DWIKDTIAAN S 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 0.000 176.073 176.117 -0.074 0.000 1.063 16 I CA 0.000 61.259 61.300 -0.069 0.000 1.566 16 I CB 0.000 37.936 38.000 -0.106 0.000 1.214 17 V N 4.242 124.122 119.914 -0.058 0.000 2.481 17 V HA 0.679 4.791 4.120 -0.014 0.000 0.286 17 V C 1.203 177.273 176.094 -0.040 0.000 1.042 17 V CA 0.724 62.987 62.300 -0.062 0.000 0.928 17 V CB 1.459 33.237 31.823 -0.074 0.000 0.986 17 V HN 1.135 nan 8.190 nan 0.000 0.462 18 G N 3.522 112.298 108.800 -0.040 0.000 2.179 18 G HA2 -0.162 3.789 3.960 -0.014 0.000 0.257 18 G HA3 -0.162 3.789 3.960 -0.014 0.000 0.257 18 G C 0.484 175.385 174.900 0.002 0.000 1.010 18 G CA 0.338 45.419 45.100 -0.033 0.000 0.736 18 G HN 1.297 nan 8.290 nan 0.000 0.513 19 G N -0.793 108.009 108.800 0.004 0.000 2.736 19 G HA2 0.877 4.829 3.960 -0.014 0.000 0.229 19 G HA3 0.877 4.829 3.960 -0.014 0.000 0.229 19 G C -0.354 174.613 174.900 0.111 0.000 1.380 19 G CA -0.371 44.750 45.100 0.035 0.000 1.040 19 G HN 1.238 nan 8.290 nan 0.000 0.568 20 Y N -3.128 117.152 120.300 -0.033 0.000 2.609 20 Y HA 0.692 5.234 4.550 -0.013 0.000 0.342 20 Y C -0.138 175.743 175.900 -0.032 0.000 1.058 20 Y CA -1.527 56.557 58.100 -0.026 0.000 1.055 20 Y CB 0.468 38.918 38.460 -0.016 0.000 1.292 20 Y HN 0.417 nan 8.280 nan 0.000 0.476 21 T N 2.205 116.793 114.554 0.058 0.000 2.834 21 T HA 0.223 4.565 4.350 -0.014 0.000 0.298 21 T C -0.081 174.648 174.700 0.049 0.000 0.966 21 T CA -0.288 61.810 62.100 -0.004 0.000 1.141 21 T CB -0.356 68.557 68.868 0.075 0.000 0.905 21 T HN 0.778 nan 8.240 nan 0.000 0.535 22 c N 3.694 122.262 118.600 -0.054 0.000 2.679 22 c HA 0.122 4.684 4.570 -0.014 0.000 0.417 22 c C 1.371 175.539 174.090 0.131 0.000 1.302 22 c CA -0.812 55.525 56.329 0.014 0.000 1.973 22 c CB -0.632 41.833 42.510 -0.074 0.000 2.715 22 c HN 0.809 nan 8.230 nan 0.000 0.628 23 E N 1.376 121.633 120.200 0.094 0.000 2.452 23 E HA -0.054 4.287 4.350 -0.014 0.000 0.261 23 E C 0.836 177.401 176.600 -0.059 0.000 0.987 23 E CA 0.165 56.580 56.400 0.024 0.000 0.926 23 E CB 0.423 30.138 29.700 0.026 0.000 0.934 23 E HN 0.693 nan 8.360 nan 0.000 0.452 24 E N 2.751 122.817 120.200 -0.224 0.000 2.160 24 E HA -0.229 4.113 4.350 -0.014 0.000 0.195 24 E C 1.223 177.731 176.600 -0.154 0.000 0.991 24 E CA 0.839 56.988 56.400 -0.417 0.000 0.810 24 E CB -0.037 29.366 29.700 -0.494 0.000 0.742 24 E HN 0.473 nan 8.360 nan 0.000 0.466 25 N N -0.364 118.283 118.700 -0.088 0.000 2.203 25 N HA -0.182 4.550 4.740 -0.014 0.000 0.234 25 N C 0.651 176.147 175.510 -0.023 0.000 1.221 25 N CA 1.806 54.834 53.050 -0.036 0.000 0.880 25 N CB 0.069 38.545 38.487 -0.019 0.000 0.912 25 N HN -0.013 nan 8.380 nan 0.000 0.382 26 S N -2.487 113.212 115.700 -0.002 0.000 2.858 26 S HA -0.230 4.232 4.470 -0.014 0.000 0.251 26 S C 0.066 174.652 174.600 -0.024 0.000 1.305 26 S CA 1.160 59.363 58.200 0.004 0.000 2.860 26 S CB -1.210 61.991 63.200 0.001 0.000 0.782 26 S HN 0.414 nan 8.310 nan 0.000 0.478 27 L N 3.434 124.570 121.223 -0.144 0.000 2.935 27 L HA 0.360 4.691 4.340 -0.014 0.000 0.243 27 L C -1.777 174.794 176.870 -0.499 0.000 1.313 27 L CA -1.104 53.455 54.840 -0.469 0.000 0.969 27 L CB 0.635 42.348 42.059 -0.577 0.000 1.320 27 L HN 0.259 nan 8.230 nan 0.000 0.511 28 P HA -0.196 nan 4.420 nan 0.000 0.231 28 P C 0.829 178.125 177.300 -0.006 0.000 1.158 28 P CA 1.159 64.231 63.100 -0.046 0.000 0.763 28 P CB -0.112 31.619 31.700 0.052 0.000 0.805 29 Y N -1.368 118.964 120.300 0.053 0.000 2.500 29 Y HA 0.333 4.875 4.550 -0.014 0.000 0.270 29 Y C 1.225 177.167 175.900 0.069 0.000 1.134 29 Y CA -0.953 57.182 58.100 0.059 0.000 1.293 29 Y CB -1.273 37.218 38.460 0.051 0.000 1.063 29 Y HN -0.160 nan 8.280 nan 0.000 0.534 30 Q N 2.924 122.535 119.800 -0.315 0.000 2.289 30 Q HA 0.361 4.692 4.340 -0.014 0.000 0.273 30 Q C -0.330 175.722 176.000 0.087 0.000 1.029 30 Q CA -0.289 55.444 55.803 -0.117 0.000 0.896 30 Q CB 1.027 29.606 28.738 -0.265 0.000 1.182 30 Q HN 0.377 nan 8.270 nan 0.000 0.385 31 V N 1.325 121.333 119.914 0.157 0.000 3.103 31 V HA 0.923 5.035 4.120 -0.014 0.000 0.318 31 V C -0.625 175.607 176.094 0.230 0.000 1.114 31 V CA -0.319 62.079 62.300 0.163 0.000 1.020 31 V CB 1.985 33.868 31.823 0.099 0.000 1.085 31 V HN 0.869 nan 8.190 nan 0.000 0.446 32 S N 2.815 118.567 115.700 0.086 0.000 2.502 32 S HA 0.744 5.206 4.470 -0.014 0.000 0.304 32 S C -0.806 173.763 174.600 -0.052 0.000 1.097 32 S CA -0.807 57.427 58.200 0.058 0.000 1.045 32 S CB 1.102 64.023 63.200 -0.465 0.000 1.019 32 S HN 0.900 nan 8.310 nan 0.000 0.481 33 L N 3.874 124.986 121.223 -0.185 0.000 2.307 33 L HA 0.612 4.943 4.340 -0.014 0.000 0.282 33 L C 0.642 177.279 176.870 -0.387 0.000 1.051 33 L CA -0.694 53.916 54.840 -0.383 0.000 0.804 33 L CB 0.962 42.609 42.059 -0.686 0.000 1.197 33 L HN 0.743 nan 8.230 nan 0.000 0.431 38 G N 1.702 110.456 108.800 -0.077 0.000 2.513 38 G HA2 0.021 3.973 3.960 -0.014 0.000 0.219 38 G HA3 0.021 3.973 3.960 -0.014 0.000 0.219 38 G C 0.556 175.433 174.900 -0.038 0.000 1.160 38 G CA 1.884 46.948 45.100 -0.060 0.000 0.767 38 G HN 1.511 nan 8.290 nan 0.000 0.571 39 S N -2.932 112.766 115.700 -0.004 0.000 2.703 39 S HA 0.379 4.841 4.470 -0.014 0.000 0.273 39 S C -1.057 173.591 174.600 0.080 0.000 1.178 39 S CA -0.810 57.393 58.200 0.005 0.000 0.838 39 S CB 1.338 64.526 63.200 -0.020 0.000 1.178 39 S HN 0.339 nan 8.310 nan 0.000 0.494 40 H N 1.144 120.161 119.070 -0.088 0.000 3.091 40 H HA 0.368 4.916 4.556 -0.013 0.000 0.289 40 H C 0.317 175.646 175.328 0.002 0.000 0.995 40 H CA 0.222 56.192 56.048 -0.131 0.000 1.461 40 H CB -0.105 29.491 29.762 -0.276 0.000 1.510 40 H HN 0.612 nan 8.280 nan 0.000 0.546 41 F N 1.081 120.704 119.950 -0.545 0.000 2.789 41 F HA 0.421 4.948 4.527 -0.001 0.000 0.320 41 F C -0.311 175.259 175.800 -0.383 0.000 1.079 41 F CA -0.648 57.121 58.000 -0.385 0.000 1.205 41 F CB 0.103 38.978 39.000 -0.207 0.000 1.046 41 F HN 0.417 nan 8.300 nan 0.000 0.586 42 c N 0.640 118.566 118.600 -1.123 0.000 3.288 42 c HA 0.786 5.348 4.570 -0.014 0.000 0.318 42 c C 0.711 174.571 174.090 -0.383 0.000 1.356 42 c CA -0.503 55.440 56.329 -0.644 0.000 1.359 42 c CB 1.166 43.305 42.510 -0.619 0.000 1.688 42 c HN 0.677 nan 8.230 nan 0.000 0.467 43 G N -0.138 108.628 108.800 -0.057 0.000 2.557 43 G HA2 0.806 4.758 3.960 -0.014 0.000 0.302 43 G HA3 0.806 4.758 3.960 -0.014 0.000 0.302 43 G C -0.244 174.678 174.900 0.037 0.000 1.311 43 G CA 0.209 45.387 45.100 0.129 0.000 1.030 43 G HN 1.410 nan 8.290 nan 0.000 0.509 44 G N -2.074 106.786 108.800 0.100 0.000 2.550 44 G HA2 0.512 4.464 3.960 -0.014 0.000 0.293 44 G HA3 0.512 4.464 3.960 -0.014 0.000 0.293 44 G C -1.485 173.501 174.900 0.142 0.000 1.402 44 G CA -0.264 44.889 45.100 0.089 0.000 0.784 44 G HN 0.859 nan 8.290 nan 0.000 0.482 45 S N -0.563 115.229 115.700 0.155 0.000 2.594 45 S HA 0.473 4.935 4.470 -0.014 0.000 0.296 45 S C -0.852 173.859 174.600 0.186 0.000 1.124 45 S CA -0.455 57.871 58.200 0.211 0.000 1.011 45 S CB 1.591 64.910 63.200 0.198 0.000 1.016 45 S HN 0.734 nan 8.310 nan 0.000 0.485 46 L N 5.466 126.813 121.223 0.208 0.000 2.369 46 L HA 0.443 4.775 4.340 -0.014 0.000 0.279 46 L C 0.541 177.508 176.870 0.161 0.000 1.108 46 L CA 0.389 55.334 54.840 0.174 0.000 0.852 46 L CB 0.041 42.198 42.059 0.162 0.000 1.169 46 L HN 0.817 nan 8.230 nan 0.000 0.452 47 I N 0.882 121.544 120.570 0.152 0.000 4.312 47 I HA 0.387 4.548 4.170 -0.014 0.000 0.324 47 I C 0.490 176.674 176.117 0.112 0.000 1.298 47 I CA 0.214 61.583 61.300 0.114 0.000 1.231 47 I CB 0.249 38.307 38.000 0.097 0.000 1.152 47 I HN 0.579 nan 8.210 nan 0.000 0.421 48 S N 0.147 115.947 115.700 0.167 0.000 2.705 48 S HA 0.407 4.868 4.470 -0.014 0.000 0.280 48 S C 0.167 174.870 174.600 0.171 0.000 1.174 48 S CA -0.487 57.809 58.200 0.160 0.000 0.823 48 S CB 1.622 64.922 63.200 0.166 0.000 1.162 48 S HN 0.104 nan 8.310 nan 0.000 0.487 49 E N 0.402 120.685 120.200 0.138 0.000 2.267 49 E HA -0.074 4.268 4.350 -0.014 0.000 0.197 49 E C 1.385 178.028 176.600 0.071 0.000 0.998 49 E CA 1.402 57.859 56.400 0.095 0.000 0.830 49 E CB -0.139 29.605 29.700 0.072 0.000 0.751 49 E HN 0.671 nan 8.360 nan 0.000 0.491 50 Q N -1.538 118.325 119.800 0.104 0.000 2.149 50 Q HA 0.151 4.483 4.340 -0.014 0.000 0.221 50 Q C -1.068 174.715 176.000 -0.361 0.000 0.807 50 Q CA -0.267 55.472 55.803 -0.106 0.000 1.000 50 Q CB 0.629 29.282 28.738 -0.142 0.000 1.157 50 Q HN 0.166 nan 8.270 nan 0.000 0.487 51 W N -0.121 121.187 121.300 0.014 0.000 2.839 51 W HA 0.535 5.187 4.660 -0.013 0.000 0.334 51 W C -0.959 175.575 176.519 0.026 0.000 1.064 51 W CA -0.616 56.735 57.345 0.009 0.000 1.236 51 W CB 1.471 30.925 29.460 -0.010 0.000 1.405 51 W HN -0.328 nan 8.180 nan 0.000 0.478 52 V N 3.691 123.749 119.914 0.240 0.000 2.628 52 V HA 0.566 4.678 4.120 -0.014 0.000 0.306 52 V C -0.466 175.747 176.094 0.198 0.000 1.045 52 V CA -1.120 61.286 62.300 0.178 0.000 0.905 52 V CB 1.845 33.727 31.823 0.098 0.000 0.997 52 V HN 0.271 nan 8.190 nan 0.000 0.436 53 V N 3.188 123.203 119.914 0.168 0.000 2.472 53 V HA 0.741 4.853 4.120 -0.014 0.000 0.290 53 V C 0.161 176.324 176.094 0.114 0.000 1.037 53 V CA 0.132 62.526 62.300 0.156 0.000 0.908 53 V CB 1.670 33.585 31.823 0.153 0.000 0.985 53 V HN 0.958 nan 8.190 nan 0.000 0.454 54 S N 1.902 117.655 115.700 0.089 0.000 2.819 54 S HA 0.841 5.303 4.470 -0.014 0.000 0.299 54 S C -0.561 174.032 174.600 -0.012 0.000 1.192 54 S CA 0.058 58.276 58.200 0.030 0.000 0.847 54 S CB 1.673 64.869 63.200 -0.006 0.000 1.224 54 S HN 1.108 nan 8.310 nan 0.000 0.537 55 A N 0.683 123.445 122.820 -0.098 0.000 2.354 55 A HA 0.684 4.996 4.320 -0.014 0.000 0.269 55 A C 1.194 178.634 177.584 -0.240 0.000 1.109 55 A CA 0.300 52.223 52.037 -0.189 0.000 0.800 55 A CB 0.153 18.931 19.000 -0.370 0.000 1.045 55 A HN 1.241 nan 8.150 nan 0.000 0.489 56 A N 1.134 123.763 122.820 -0.318 0.000 2.019 56 A HA -0.144 4.168 4.320 -0.014 0.000 0.219 56 A C 1.701 179.014 177.584 -0.453 0.000 1.164 56 A CA 1.679 53.414 52.037 -0.504 0.000 0.644 56 A CB -0.911 17.450 19.000 -1.065 0.000 0.805 56 A HN 1.074 nan 8.150 nan 0.000 0.449 57 H N -2.320 116.575 119.070 -0.293 0.000 2.556 57 H HA 0.043 4.589 4.556 -0.016 0.000 0.268 57 H C 0.840 176.211 175.328 0.072 0.000 0.996 57 H CA 1.017 57.044 56.048 -0.035 0.000 1.157 57 H CB -0.564 29.259 29.762 0.102 0.000 1.355 57 H HN 0.387 nan 8.280 nan 0.000 0.597 58 c N 1.237 119.719 118.600 -0.197 0.000 2.693 58 c HA 0.116 4.678 4.570 -0.014 0.000 0.286 58 c C 0.619 174.836 174.090 0.213 0.000 1.277 58 c CA -0.742 55.618 56.329 0.053 0.000 1.705 58 c CB -2.454 40.020 42.510 -0.060 0.000 1.879 58 c HN 0.540 nan 8.230 nan 0.000 0.607 59 Y N 3.284 123.598 120.300 0.024 0.000 2.526 59 Y HA 0.288 4.827 4.550 -0.018 0.000 0.330 59 Y C 0.479 176.387 175.900 0.014 0.000 1.156 59 Y CA 0.894 59.012 58.100 0.030 0.000 1.419 59 Y CB 0.188 38.644 38.460 -0.007 0.000 1.250 59 Y HN 0.274 nan 8.280 nan 0.000 0.540 60 K N 3.251 123.240 120.400 -0.685 0.000 2.466 60 K HA 0.265 4.577 4.320 -0.014 0.000 0.260 60 K C 0.387 176.406 176.600 -0.968 0.000 1.011 60 K CA -0.838 55.044 56.287 -0.675 0.000 0.871 60 K CB 1.870 34.099 32.500 -0.451 0.000 1.404 60 K HN 0.490 nan 8.250 nan 0.000 0.450 61 T N 0.753 115.009 114.554 -0.497 0.000 2.904 61 T HA 0.015 4.356 4.350 -0.014 0.000 0.267 61 T C 0.211 174.787 174.700 -0.207 0.000 1.059 61 T CA 1.150 63.083 62.100 -0.278 0.000 1.137 61 T CB 0.078 68.898 68.868 -0.080 0.000 0.879 61 T HN 0.126 nan 8.240 nan 0.000 0.467 62 R N 0.379 120.760 120.500 -0.200 0.000 2.574 62 R HA 0.624 4.955 4.340 -0.014 0.000 0.288 62 R C -1.256 174.978 176.300 -0.111 0.000 1.004 62 R CA -0.462 55.561 56.100 -0.128 0.000 0.895 62 R CB 1.712 31.958 30.300 -0.090 0.000 1.191 62 R HN 0.217 nan 8.270 nan 0.000 0.444 63 I N 1.597 122.130 120.570 -0.062 0.000 2.656 63 I HA 0.250 4.412 4.170 -0.014 0.000 0.292 63 I C -0.394 175.717 176.117 -0.010 0.000 1.144 63 I CA -0.771 60.535 61.300 0.009 0.000 1.038 63 I CB 2.953 40.981 38.000 0.047 0.000 1.244 63 I HN 0.343 nan 8.210 nan 0.000 0.420 64 Q N 5.290 125.085 119.800 -0.008 0.000 2.290 64 Q HA 0.540 4.872 4.340 -0.014 0.000 0.259 64 Q C -1.617 174.339 176.000 -0.073 0.000 0.941 64 Q CA -0.613 55.161 55.803 -0.049 0.000 0.912 64 Q CB 1.968 30.657 28.738 -0.082 0.000 1.244 64 Q HN 0.513 nan 8.270 nan 0.000 0.441 65 V N 5.033 124.912 119.914 -0.059 0.000 2.498 65 V HA 0.398 4.510 4.120 -0.014 0.000 0.279 65 V C 0.013 176.065 176.094 -0.071 0.000 1.048 65 V CA -0.331 61.933 62.300 -0.059 0.000 0.967 65 V CB 1.217 33.026 31.823 -0.023 0.000 0.988 65 V HN 0.774 nan 8.190 nan 0.000 0.473 66 R N 4.620 125.051 120.500 -0.115 0.000 2.387 66 R HA 0.681 5.013 4.340 -0.014 0.000 0.314 66 R C -1.324 174.993 176.300 0.029 0.000 0.958 66 R CA -0.650 55.392 56.100 -0.096 0.000 0.846 66 R CB 1.544 31.618 30.300 -0.377 0.000 1.147 66 R HN 0.472 nan 8.270 nan 0.000 0.447 70 E N 0.002 120.301 120.200 0.165 0.000 2.231 70 E HA 0.589 4.931 4.350 -0.014 0.000 0.277 70 E C 0.642 177.453 176.600 0.352 0.000 0.999 70 E CA -0.718 55.800 56.400 0.196 0.000 0.827 70 E CB 1.093 30.825 29.700 0.053 0.000 1.101 70 E HN 0.267 nan 8.360 nan 0.000 0.393 71 H N 3.119 122.318 119.070 0.215 0.000 2.179 71 H HA 0.152 4.700 4.556 -0.013 0.000 0.246 71 H C -0.303 175.226 175.328 0.335 0.000 0.904 71 H CA -0.077 56.120 56.048 0.248 0.000 1.113 71 H CB 0.839 30.668 29.762 0.111 0.000 1.396 71 H HN 0.394 nan 8.280 nan 0.000 0.484 72 N N 2.371 121.178 118.700 0.179 0.000 2.501 72 N HA 0.088 4.820 4.740 -0.014 0.000 0.245 72 N C 1.267 176.765 175.510 -0.020 0.000 0.974 72 N CA -0.226 52.871 53.050 0.079 0.000 0.941 72 N CB 0.760 39.321 38.487 0.124 0.000 1.122 72 N HN 0.547 nan 8.380 nan 0.000 0.507 73 I N 0.469 120.913 120.570 -0.209 0.000 2.916 73 I HA -0.064 4.098 4.170 -0.014 0.000 0.267 73 I C 0.918 176.910 176.117 -0.208 0.000 1.263 73 I CA 0.973 62.031 61.300 -0.405 0.000 1.471 73 I CB 0.053 37.510 38.000 -0.905 0.000 1.089 73 I HN 0.208 nan 8.210 nan 0.000 0.468 74 K N 0.851 121.188 120.400 -0.104 0.000 2.353 74 K HA 0.331 4.642 4.320 -0.014 0.000 0.195 74 K C -0.075 176.521 176.600 -0.007 0.000 1.031 74 K CA 0.058 56.316 56.287 -0.049 0.000 1.079 74 K CB 1.143 33.627 32.500 -0.027 0.000 0.857 74 K HN 0.157 nan 8.250 nan 0.000 0.535 75 V N 2.325 122.246 119.914 0.011 0.000 2.448 75 V HA 0.199 4.311 4.120 -0.014 0.000 0.295 75 V C -0.676 175.445 176.094 0.044 0.000 1.025 75 V CA -1.070 61.249 62.300 0.032 0.000 0.859 75 V CB 1.736 33.588 31.823 0.049 0.000 0.988 75 V HN 0.074 nan 8.190 nan 0.000 0.431 76 L N 4.516 125.763 121.223 0.040 0.000 2.361 76 L HA 0.357 4.689 4.340 -0.014 0.000 0.278 76 L C 0.862 177.747 176.870 0.025 0.000 1.113 76 L CA 0.923 55.786 54.840 0.038 0.000 0.849 76 L CB 0.665 42.735 42.059 0.018 0.000 1.155 76 L HN 0.758 nan 8.230 nan 0.000 0.452 77 E N 3.244 123.461 120.200 0.029 0.000 2.490 77 E HA 0.314 4.655 4.350 -0.014 0.000 0.209 77 E C 1.218 177.820 176.600 0.003 0.000 0.971 77 E CA 0.520 56.936 56.400 0.026 0.000 0.988 77 E CB 0.552 30.283 29.700 0.052 0.000 1.029 77 E HN 1.023 nan 8.360 nan 0.000 0.496 78 G N 1.457 110.247 108.800 -0.018 0.000 2.259 78 G HA2 -0.254 3.698 3.960 -0.014 0.000 0.217 78 G HA3 -0.254 3.698 3.960 -0.014 0.000 0.217 78 G C 0.892 175.767 174.900 -0.040 0.000 1.001 78 G CA 0.203 45.281 45.100 -0.037 0.000 0.627 78 G HN 0.203 nan 8.290 nan 0.000 0.501 79 N N 1.224 119.916 118.700 -0.015 0.000 2.412 79 N HA 0.111 4.843 4.740 -0.014 0.000 0.184 79 N C 0.154 175.663 175.510 -0.003 0.000 1.101 79 N CA 0.748 53.796 53.050 -0.003 0.000 0.881 79 N CB 0.287 38.788 38.487 0.022 0.000 0.969 79 N HN 0.585 nan 8.380 nan 0.000 0.459 80 E N 1.249 121.434 120.200 -0.024 0.000 2.354 80 E HA 0.184 4.525 4.350 -0.014 0.000 0.269 80 E C -0.298 176.254 176.600 -0.081 0.000 1.036 80 E CA 0.055 56.463 56.400 0.014 0.000 0.876 80 E CB 0.784 30.561 29.700 0.127 0.000 1.009 80 E HN 0.112 nan 8.360 nan 0.000 0.416 81 Q N 1.871 121.707 119.800 0.060 0.000 2.307 81 Q HA 0.388 4.720 4.340 -0.014 0.000 0.262 81 Q C -1.030 175.177 176.000 0.345 0.000 0.961 81 Q CA -0.651 55.189 55.803 0.061 0.000 0.882 81 Q CB 1.088 29.860 28.738 0.057 0.000 1.264 81 Q HN 0.385 nan 8.270 nan 0.000 0.446 82 F N 3.653 123.589 119.950 -0.023 0.000 2.361 82 F HA 0.496 5.016 4.527 -0.012 0.000 0.364 82 F C -0.043 175.740 175.800 -0.028 0.000 1.117 82 F CA -1.312 56.671 58.000 -0.028 0.000 1.071 82 F CB 0.379 39.360 39.000 -0.030 0.000 1.188 82 F HN 0.330 nan 8.300 nan 0.000 0.464 83 I N 3.653 124.306 120.570 0.140 0.000 2.466 83 I HA 0.290 4.452 4.170 -0.014 0.000 0.289 83 I C -0.128 175.995 176.117 0.010 0.000 1.026 83 I CA -0.907 60.425 61.300 0.054 0.000 1.078 83 I CB 1.592 39.606 38.000 0.023 0.000 1.249 83 I HN 0.317 nan 8.210 nan 0.000 0.429 84 N N 3.618 122.317 118.700 -0.001 0.000 2.453 84 N HA 0.276 5.008 4.740 -0.014 0.000 0.253 84 N C -0.069 175.412 175.510 -0.049 0.000 1.252 84 N CA -0.121 52.915 53.050 -0.024 0.000 0.917 84 N CB 1.124 39.599 38.487 -0.021 0.000 1.117 84 N HN 0.721 nan 8.380 nan 0.000 0.442 85 A N 0.572 123.359 122.820 -0.054 0.000 2.362 85 A HA 0.516 4.828 4.320 -0.014 0.000 0.276 85 A C 0.900 178.438 177.584 -0.077 0.000 1.153 85 A CA -0.105 51.888 52.037 -0.074 0.000 0.813 85 A CB 0.204 19.169 19.000 -0.058 0.000 1.081 85 A HN 0.741 nan 8.150 nan 0.000 0.507 86 A N 2.970 125.725 122.820 -0.109 0.000 2.014 86 A HA 0.284 4.596 4.320 -0.014 0.000 0.210 86 A C 0.911 178.453 177.584 -0.070 0.000 1.188 86 A CA 0.819 52.802 52.037 -0.089 0.000 0.731 86 A CB 0.165 19.100 19.000 -0.107 0.000 0.858 86 A HN 0.698 nan 8.150 nan 0.000 0.464 87 K N -0.311 120.032 120.400 -0.094 0.000 2.422 87 K HA 0.691 5.003 4.320 -0.014 0.000 0.251 87 K C -1.730 174.880 176.600 0.016 0.000 0.933 87 K CA -0.305 55.968 56.287 -0.024 0.000 0.798 87 K CB 2.344 34.836 32.500 -0.014 0.000 1.238 87 K HN 0.187 nan 8.250 nan 0.000 0.428 88 I N 4.193 124.826 120.570 0.106 0.000 2.439 88 I HA 0.390 4.551 4.170 -0.014 0.000 0.283 88 I C -0.761 175.527 176.117 0.284 0.000 1.023 88 I CA -0.618 60.793 61.300 0.184 0.000 1.100 88 I CB 1.250 39.340 38.000 0.150 0.000 1.238 88 I HN 0.404 nan 8.210 nan 0.000 0.445 89 I N 5.989 126.722 120.570 0.273 0.000 2.437 89 I HA 0.414 4.576 4.170 -0.014 0.000 0.279 89 I C 0.127 176.431 176.117 0.313 0.000 1.028 89 I CA -0.551 60.912 61.300 0.272 0.000 1.142 89 I CB 1.042 39.205 38.000 0.271 0.000 1.266 89 I HN 0.497 nan 8.210 nan 0.000 0.461 90 R N 3.224 123.835 120.500 0.185 0.000 2.594 90 R HA 0.182 4.514 4.340 -0.014 0.000 0.272 90 R C 0.464 176.857 176.300 0.155 0.000 1.074 90 R CA -0.566 55.596 56.100 0.105 0.000 1.105 90 R CB 0.472 30.728 30.300 -0.074 0.000 1.008 90 R HN 0.500 nan 8.270 nan 0.000 0.472 91 H N 4.218 123.214 119.070 -0.123 0.000 3.001 91 H HA -0.013 4.534 4.556 -0.014 0.000 0.334 91 H C -1.541 173.696 175.328 -0.152 0.000 1.034 91 H CA -1.104 54.674 56.048 -0.449 0.000 1.420 91 H CB 1.248 30.544 29.762 -0.776 0.000 1.405 91 H HN 0.391 nan 8.280 nan 0.000 0.593 92 P HA -0.036 nan 4.420 nan 0.000 0.230 92 P C 0.231 177.517 177.300 -0.023 0.000 1.158 92 P CA 1.237 64.253 63.100 -0.140 0.000 0.769 92 P CB 0.213 31.817 31.700 -0.161 0.000 0.807 93 K N -1.614 118.864 120.400 0.129 0.000 2.514 93 K HA 0.102 4.413 4.320 -0.014 0.000 0.207 93 K C -0.076 176.630 176.600 0.176 0.000 1.035 93 K CA -0.708 55.684 56.287 0.176 0.000 1.113 93 K CB -0.080 32.541 32.500 0.202 0.000 0.846 93 K HN 0.017 nan 8.250 nan 0.000 0.491 94 Y N 2.383 122.715 120.300 0.053 0.000 2.620 94 Y HA -0.030 4.510 4.550 -0.016 0.000 0.330 94 Y C -0.104 175.785 175.900 -0.018 0.000 1.186 94 Y CA -0.224 57.870 58.100 -0.009 0.000 1.467 94 Y CB 0.230 38.678 38.460 -0.020 0.000 1.262 94 Y HN 0.029 nan 8.280 nan 0.000 0.550 95 N N 6.437 124.763 118.700 -0.624 0.000 2.476 95 N HA 0.130 4.861 4.740 -0.014 0.000 0.257 95 N C 0.772 175.755 175.510 -0.879 0.000 0.970 95 N CA -0.377 52.326 53.050 -0.578 0.000 0.938 95 N CB 0.812 39.129 38.487 -0.284 0.000 1.144 95 N HN 0.847 nan 8.380 nan 0.000 0.500 96 R N 2.902 122.949 120.500 -0.755 0.000 2.148 96 R HA -0.068 4.264 4.340 -0.014 0.000 0.227 96 R C -0.195 175.925 176.300 -0.300 0.000 1.103 96 R CA 1.233 57.027 56.100 -0.509 0.000 0.983 96 R CB 0.180 30.355 30.300 -0.208 0.000 0.874 96 R HN 0.589 nan 8.270 nan 0.000 0.451 97 D N -0.950 119.289 120.400 -0.268 0.000 2.183 97 D HA -0.057 4.575 4.640 -0.014 0.000 0.205 97 D C 1.635 177.791 176.300 -0.240 0.000 0.962 97 D CA 1.886 55.761 54.000 -0.209 0.000 0.849 97 D CB 0.064 40.770 40.800 -0.157 0.000 0.978 97 D HN 0.413 nan 8.370 nan 0.000 0.488 98 T N -2.045 112.358 114.554 -0.253 0.000 3.014 98 T HA 0.175 4.517 4.350 -0.014 0.000 0.250 98 T C 1.447 175.975 174.700 -0.287 0.000 1.060 98 T CA -0.075 61.877 62.100 -0.247 0.000 1.040 98 T CB 0.310 69.080 68.868 -0.162 0.000 0.971 98 T HN 0.152 nan 8.240 nan 0.000 0.497 99 L N 0.052 121.107 121.223 -0.279 0.000 4.937 99 L HA -0.155 4.177 4.340 -0.014 0.000 0.422 99 L C -0.009 176.876 176.870 0.025 0.000 1.059 99 L CA 0.479 55.238 54.840 -0.135 0.000 1.111 99 L CB -2.231 39.663 42.059 -0.275 0.000 2.033 99 L HN 0.358 nan 8.230 nan 0.000 0.708 100 D N 1.749 122.126 120.400 -0.039 0.000 2.488 100 D HA 0.064 4.696 4.640 -0.014 0.000 0.238 100 D C 0.990 177.339 176.300 0.082 0.000 1.138 100 D CA 0.863 54.883 54.000 0.033 0.000 0.873 100 D CB 0.302 41.095 40.800 -0.012 0.000 1.183 100 D HN 0.274 nan 8.370 nan 0.000 0.458 101 N N 2.185 120.937 118.700 0.087 0.000 2.758 101 N HA -0.225 4.506 4.740 -0.014 0.000 0.248 101 N C -0.920 174.581 175.510 -0.014 0.000 1.076 101 N CA 0.511 53.525 53.050 -0.061 0.000 0.696 101 N CB -1.133 37.261 38.487 -0.155 0.000 0.979 101 N HN 0.510 nan 8.380 nan 0.000 0.550 102 D N 1.250 121.709 120.400 0.097 0.000 2.545 102 D HA 0.407 5.039 4.640 -0.014 0.000 0.227 102 D C 0.211 176.442 176.300 -0.115 0.000 1.150 102 D CA 0.186 54.239 54.000 0.089 0.000 1.046 102 D CB -0.249 40.706 40.800 0.259 0.000 1.098 102 D HN 0.519 nan 8.370 nan 0.000 0.502 103 I N 1.596 122.015 120.570 -0.251 0.000 3.004 103 I HA 0.451 4.612 4.170 -0.014 0.000 0.305 103 I C -1.925 174.132 176.117 -0.101 0.000 1.312 103 I CA -0.911 60.261 61.300 -0.214 0.000 0.992 103 I CB 1.903 39.665 38.000 -0.397 0.000 1.282 103 I HN 0.136 nan 8.210 nan 0.000 0.449 104 M N 6.636 126.285 119.600 0.080 0.000 2.414 104 M HA 0.506 4.978 4.480 -0.014 0.000 0.287 104 M C -2.298 174.175 176.300 0.287 0.000 1.181 104 M CA -0.532 54.893 55.300 0.208 0.000 0.933 104 M CB 2.191 34.849 32.600 0.097 0.000 1.732 104 M HN 0.482 nan 8.290 nan 0.000 0.486 105 L N 4.731 126.167 121.223 0.356 0.000 2.334 105 L HA 0.653 4.985 4.340 -0.014 0.000 0.276 105 L C -1.073 175.969 176.870 0.287 0.000 1.014 105 L CA -0.713 54.316 54.840 0.314 0.000 0.815 105 L CB 2.105 44.327 42.059 0.270 0.000 1.268 105 L HN 0.648 nan 8.230 nan 0.000 0.428 106 I N 2.951 123.659 120.570 0.229 0.000 2.418 106 I HA 0.281 4.443 4.170 -0.014 0.000 0.287 106 I C -0.192 175.819 176.117 -0.176 0.000 1.008 106 I CA -0.540 60.795 61.300 0.059 0.000 1.104 106 I CB 1.801 39.814 38.000 0.021 0.000 1.264 106 I HN 0.485 nan 8.210 nan 0.000 0.438 107 K N 7.425 127.528 120.400 -0.494 0.000 2.276 107 K HA 0.446 4.758 4.320 -0.014 0.000 0.285 107 K C -0.572 175.705 176.600 -0.539 0.000 1.062 107 K CA -0.533 55.111 56.287 -1.072 0.000 0.918 107 K CB 0.719 32.435 32.500 -1.306 0.000 1.055 107 K HN 0.567 nan 8.250 nan 0.000 0.477 108 L N 3.186 124.125 121.223 -0.473 0.000 2.461 108 L HA -0.024 4.308 4.340 -0.014 0.000 0.272 108 L C 1.693 178.431 176.870 -0.221 0.000 1.197 108 L CA -0.095 54.594 54.840 -0.252 0.000 0.836 108 L CB 1.075 43.030 42.059 -0.174 0.000 1.105 108 L HN 0.822 nan 8.230 nan 0.000 0.477 109 S N -0.625 114.994 115.700 -0.135 0.000 2.489 109 S HA 0.043 4.504 4.470 -0.014 0.000 0.228 109 S C 0.580 175.134 174.600 -0.077 0.000 0.995 109 S CA -0.193 57.946 58.200 -0.102 0.000 0.934 109 S CB 0.111 63.271 63.200 -0.067 0.000 0.771 109 S HN 0.581 nan 8.310 nan 0.000 0.522 110 S N 2.342 118.002 115.700 -0.068 0.000 2.541 110 S HA 0.614 5.076 4.470 -0.014 0.000 0.280 110 S C -3.087 171.485 174.600 -0.047 0.000 1.112 110 S CA -1.337 56.835 58.200 -0.047 0.000 0.925 110 S CB 1.778 64.963 63.200 -0.025 0.000 1.067 110 S HN 0.082 nan 8.310 nan 0.000 0.479 111 P HA 0.216 nan 4.420 nan 0.000 0.266 111 P C -0.699 176.600 177.300 -0.002 0.000 1.195 111 P CA -0.108 62.983 63.100 -0.016 0.000 0.768 111 P CB 0.205 31.907 31.700 0.004 0.000 0.838 112 A N 3.185 126.011 122.820 0.011 0.000 2.425 112 A HA 0.260 4.571 4.320 -0.014 0.000 0.242 112 A C -0.079 177.520 177.584 0.025 0.000 1.077 112 A CA -0.289 51.762 52.037 0.023 0.000 0.781 112 A CB -0.008 19.016 19.000 0.040 0.000 1.020 112 A HN 0.393 nan 8.150 nan 0.000 0.494 113 V N 4.153 124.081 119.914 0.023 0.000 2.408 113 V HA 0.133 4.245 4.120 -0.014 0.000 0.267 113 V C 0.172 176.283 176.094 0.028 0.000 1.047 113 V CA -0.452 61.861 62.300 0.020 0.000 0.937 113 V CB 0.512 32.341 31.823 0.010 0.000 0.999 113 V HN 0.588 nan 8.190 nan 0.000 0.472 114 I N 6.174 126.763 120.570 0.032 0.000 2.496 114 I HA 0.343 4.504 4.170 -0.014 0.000 0.285 114 I C 0.324 176.459 176.117 0.031 0.000 1.080 114 I CA 0.481 61.804 61.300 0.038 0.000 1.404 114 I CB 0.459 38.483 38.000 0.041 0.000 1.403 114 I HN 0.980 nan 8.210 nan 0.000 0.539 115 N N 3.900 122.621 118.700 0.034 0.000 3.575 115 N HA 0.390 5.122 4.740 -0.014 0.000 0.343 115 N C 0.194 175.723 175.510 0.031 0.000 1.574 115 N CA -0.254 52.812 53.050 0.027 0.000 0.832 115 N CB 0.229 38.728 38.487 0.019 0.000 2.151 115 N HN 0.279 nan 8.380 nan 0.000 0.552 116 A N -1.014 121.821 122.820 0.024 0.000 2.067 116 A HA 0.022 4.334 4.320 -0.014 0.000 0.219 116 A C 1.384 178.984 177.584 0.027 0.000 1.158 116 A CA 0.921 52.973 52.037 0.025 0.000 0.661 116 A CB -0.491 18.518 19.000 0.016 0.000 0.801 116 A HN 0.459 nan 8.150 nan 0.000 0.452 117 R N -1.300 119.216 120.500 0.026 0.000 2.335 117 R HA 0.261 4.593 4.340 -0.014 0.000 0.210 117 R C -0.644 175.679 176.300 0.039 0.000 0.892 117 R CA 0.377 56.494 56.100 0.028 0.000 1.048 117 R CB 0.401 30.715 30.300 0.025 0.000 1.067 117 R HN 0.267 nan 8.270 nan 0.000 0.524 118 V N 0.922 120.864 119.914 0.047 0.000 2.482 118 V HA 0.434 4.546 4.120 -0.014 0.000 0.295 118 V C -0.540 175.598 176.094 0.072 0.000 1.026 118 V CA -0.567 61.770 62.300 0.061 0.000 0.856 118 V CB 1.884 33.741 31.823 0.057 0.000 1.001 118 V HN 0.141 nan 8.190 nan 0.000 0.424 119 S N 3.123 118.883 115.700 0.100 0.000 2.615 119 S HA 0.744 5.206 4.470 -0.014 0.000 0.269 119 S C -0.340 174.355 174.600 0.159 0.000 1.161 119 S CA 0.065 58.334 58.200 0.114 0.000 0.817 119 S CB 2.289 65.554 63.200 0.108 0.000 1.131 119 S HN 1.025 nan 8.310 nan 0.000 0.467 120 T N 0.514 115.146 114.554 0.130 0.000 2.902 120 T HA 0.735 5.077 4.350 -0.014 0.000 0.280 120 T C -0.298 174.454 174.700 0.087 0.000 0.992 120 T CA -0.531 61.643 62.100 0.124 0.000 1.015 120 T CB 1.001 69.921 68.868 0.086 0.000 1.044 120 T HN 0.569 nan 8.240 nan 0.000 0.520 121 I N 1.777 122.357 120.570 0.016 0.000 2.530 121 I HA 0.533 4.695 4.170 -0.014 0.000 0.297 121 I C 0.209 176.280 176.117 -0.076 0.000 1.011 121 I CA -0.369 60.841 61.300 -0.150 0.000 1.107 121 I CB 2.145 39.855 38.000 -0.483 0.000 1.285 121 I HN 1.007 nan 8.210 nan 0.000 0.436 122 S N 6.762 122.416 115.700 -0.076 0.000 2.610 122 S HA 0.591 5.052 4.470 -0.014 0.000 0.273 122 S C -0.037 174.548 174.600 -0.023 0.000 1.274 122 S CA -0.795 57.386 58.200 -0.032 0.000 1.023 122 S CB 0.685 63.872 63.200 -0.022 0.000 0.962 122 S HN 0.610 nan 8.310 nan 0.000 0.523 123 L N 2.036 123.261 121.223 0.004 0.000 2.452 123 L HA 0.354 4.686 4.340 -0.014 0.000 0.267 123 L C -2.008 174.888 176.870 0.043 0.000 1.188 123 L CA -1.997 52.860 54.840 0.029 0.000 0.821 123 L CB -0.049 42.029 42.059 0.032 0.000 1.102 123 L HN 0.512 nan 8.230 nan 0.000 0.470 124 P HA 0.139 nan 4.420 nan 0.000 0.272 124 P C -0.592 176.799 177.300 0.151 0.000 1.223 124 P CA -0.388 62.771 63.100 0.098 0.000 0.784 124 P CB 0.757 32.544 31.700 0.145 0.000 0.923 128 P HA 0.492 nan 4.420 nan 0.000 0.274 128 P C -2.681 174.389 177.300 -0.384 0.000 1.256 128 P CA -1.053 61.646 63.100 -0.667 0.000 0.795 128 P CB -0.294 31.062 31.700 -0.572 0.000 1.038 129 P HA 0.348 nan 4.420 nan 0.000 0.285 129 P C -0.882 176.298 177.300 -0.201 0.000 1.259 129 P CA -0.328 62.616 63.100 -0.259 0.000 0.794 129 P CB 0.728 32.238 31.700 -0.316 0.000 0.940 133 G N 0.802 109.584 108.800 -0.030 0.000 2.284 133 G HA2 -0.099 3.853 3.960 -0.014 0.000 0.230 133 G HA3 -0.099 3.853 3.960 -0.014 0.000 0.230 133 G C 0.601 175.480 174.900 -0.035 0.000 1.021 133 G CA 0.551 45.630 45.100 -0.035 0.000 0.619 133 G HN 1.776 nan 8.290 nan 0.000 0.510 134 T N 1.599 116.133 114.554 -0.033 0.000 2.908 134 T HA 0.366 4.707 4.350 -0.014 0.000 0.301 134 T C 0.346 175.028 174.700 -0.030 0.000 1.019 134 T CA 0.784 62.866 62.100 -0.030 0.000 1.152 134 T CB 1.398 70.245 68.868 -0.035 0.000 0.966 134 T HN 0.491 nan 8.240 nan 0.000 0.540 135 E N 1.578 121.768 120.200 -0.018 0.000 2.289 135 E HA 0.319 4.661 4.350 -0.014 0.000 0.278 135 E C -0.740 175.858 176.600 -0.004 0.000 1.032 135 E CA -0.605 55.789 56.400 -0.009 0.000 0.854 135 E CB 0.367 30.076 29.700 0.016 0.000 1.046 135 E HN 0.648 nan 8.360 nan 0.000 0.409 136 c N 3.561 122.154 118.600 -0.011 0.000 2.719 136 c HA 0.533 5.095 4.570 -0.014 0.000 0.327 136 c C -0.867 173.229 174.090 0.010 0.000 1.238 136 c CA -0.910 55.412 56.329 -0.012 0.000 1.727 136 c CB 0.962 43.444 42.510 -0.046 0.000 2.256 136 c HN 0.701 nan 8.230 nan 0.000 0.489 137 L N 2.508 123.741 121.223 0.017 0.000 2.280 137 L HA 0.681 5.013 4.340 -0.014 0.000 0.287 137 L C -0.684 176.188 176.870 0.003 0.000 1.023 137 L CA 0.083 54.944 54.840 0.034 0.000 0.819 137 L CB 0.282 42.385 42.059 0.073 0.000 1.212 137 L HN 0.536 nan 8.230 nan 0.000 0.420 138 I N 3.914 124.470 120.570 -0.024 0.000 2.493 138 I HA 0.692 4.854 4.170 -0.014 0.000 0.298 138 I C -0.265 175.812 176.117 -0.066 0.000 0.998 138 I CA -0.460 60.818 61.300 -0.037 0.000 1.137 138 I CB 2.016 39.988 38.000 -0.046 0.000 1.310 138 I HN 0.711 nan 8.210 nan 0.000 0.445 139 S N 2.947 118.605 115.700 -0.071 0.000 2.550 139 S HA 0.986 5.448 4.470 -0.014 0.000 0.270 139 S C -0.619 173.856 174.600 -0.209 0.000 1.145 139 S CA -0.574 57.516 58.200 -0.183 0.000 0.852 139 S CB 2.375 65.439 63.200 -0.227 0.000 1.119 139 S HN 1.242 nan 8.310 nan 0.000 0.465 140 G N 0.013 108.590 108.800 -0.371 0.000 2.320 140 G HA2 0.347 4.299 3.960 -0.014 0.000 0.297 140 G HA3 0.347 4.299 3.960 -0.014 0.000 0.297 140 G C -1.398 173.272 174.900 -0.384 0.000 1.344 140 G CA -0.801 44.089 45.100 -0.351 0.000 0.851 140 G HN 0.661 nan 8.290 nan 0.000 0.567 141 W N 1.420 122.750 121.300 0.050 0.000 3.151 141 W HA 0.409 5.062 4.660 -0.012 0.000 0.424 141 W C 1.093 177.701 176.519 0.148 0.000 1.012 141 W CA -0.128 57.252 57.345 0.058 0.000 2.018 141 W CB 0.655 30.125 29.460 0.017 0.000 1.087 141 W HN 0.807 nan 8.180 nan 0.000 0.740 142 G N 1.188 110.130 108.800 0.237 0.000 2.653 142 G HA2 -0.086 3.866 3.960 -0.014 0.000 0.265 142 G HA3 -0.086 3.866 3.960 -0.014 0.000 0.265 142 G C 0.177 175.075 174.900 -0.004 0.000 1.237 142 G CA -0.420 44.795 45.100 0.190 0.000 0.946 142 G HN -0.046 nan 8.290 nan 0.000 0.522 143 N N -0.770 117.781 118.700 -0.247 0.000 2.353 143 N HA -0.046 4.686 4.740 -0.014 0.000 0.248 143 N C 1.615 176.946 175.510 -0.299 0.000 1.240 143 N CA 0.843 53.510 53.050 -0.640 0.000 0.862 143 N CB 0.968 39.088 38.487 -0.611 0.000 1.086 143 N HN 0.517 nan 8.380 nan 0.000 0.453 144 T N 0.127 114.520 114.554 -0.268 0.000 3.040 144 T HA 0.259 4.601 4.350 -0.014 0.000 0.250 144 T C 0.764 175.387 174.700 -0.129 0.000 1.058 144 T CA 0.011 62.021 62.100 -0.149 0.000 0.988 144 T CB -0.083 68.727 68.868 -0.097 0.000 0.993 144 T HN 0.286 nan 8.240 nan 0.000 0.519 145 L N 0.898 122.029 121.223 -0.154 0.000 2.334 145 L HA 0.533 4.865 4.340 -0.014 0.000 0.273 145 L C 1.181 177.947 176.870 -0.173 0.000 1.013 145 L CA -0.904 53.862 54.840 -0.124 0.000 0.816 145 L CB 1.919 43.940 42.059 -0.064 0.000 1.278 145 L HN -0.080 nan 8.230 nan 0.000 0.431 146 S N 1.019 116.551 115.700 -0.280 0.000 2.428 146 S HA 0.143 4.605 4.470 -0.014 0.000 0.230 146 S C -0.136 174.064 174.600 -0.667 0.000 1.014 146 S CA 0.979 58.873 58.200 -0.509 0.000 0.957 146 S CB -0.076 62.650 63.200 -0.791 0.000 0.784 146 S HN 0.324 nan 8.310 nan 0.000 0.499 147 F N 0.581 120.597 119.950 0.111 0.000 2.539 147 F HA 0.636 5.155 4.527 -0.014 0.000 0.318 147 F C 0.778 176.615 175.800 0.062 0.000 1.135 147 F CA -0.723 57.339 58.000 0.104 0.000 0.915 147 F CB 1.028 40.072 39.000 0.074 0.000 1.176 147 F HN 0.210 nan 8.300 nan 0.000 0.440 148 G N 1.338 110.275 108.800 0.229 0.000 2.642 148 G HA2 0.352 4.304 3.960 -0.014 0.000 0.231 148 G HA3 0.352 4.304 3.960 -0.014 0.000 0.231 148 G C -1.223 173.723 174.900 0.076 0.000 1.338 148 G CA -0.390 44.796 45.100 0.143 0.000 0.883 148 G HN 1.540 nan 8.290 nan 0.000 0.570 149 A N -0.354 122.507 122.820 0.069 0.000 2.381 149 A HA 0.687 4.999 4.320 -0.014 0.000 0.299 149 A C -0.990 176.605 177.584 0.017 0.000 1.049 149 A CA 0.517 52.575 52.037 0.035 0.000 0.715 149 A CB 2.086 21.232 19.000 0.243 0.000 1.222 149 A HN 1.168 nan 8.150 nan 0.000 0.428 150 D N 1.729 122.048 120.400 -0.136 0.000 2.328 150 D HA 0.327 4.959 4.640 -0.014 0.000 0.243 150 D C -1.721 174.496 176.300 -0.139 0.000 1.324 150 D CA 0.085 54.052 54.000 -0.054 0.000 0.966 150 D CB 0.277 41.051 40.800 -0.043 0.000 1.324 150 D HN 0.380 nan 8.370 nan 0.000 0.549 151 Y N 3.146 123.477 120.300 0.052 0.000 2.365 151 Y HA 0.351 4.894 4.550 -0.011 0.000 0.340 151 Y C -1.424 174.521 175.900 0.074 0.000 1.016 151 Y CA -1.445 56.696 58.100 0.070 0.000 1.196 151 Y CB 0.931 39.437 38.460 0.075 0.000 1.167 151 Y HN 0.175 nan 8.280 nan 0.000 0.509 152 P HA 0.127 nan 4.420 nan 0.000 0.279 152 P C -0.446 176.980 177.300 0.211 0.000 1.239 152 P CA -0.339 62.852 63.100 0.151 0.000 0.789 152 P CB 1.628 33.385 31.700 0.095 0.000 0.933 153 D N 0.266 120.751 120.400 0.142 0.000 2.289 153 D HA -0.011 4.621 4.640 -0.014 0.000 0.207 153 D C 0.360 176.770 176.300 0.183 0.000 0.966 153 D CA 1.043 55.109 54.000 0.111 0.000 0.868 153 D CB 0.407 41.238 40.800 0.051 0.000 0.943 153 D HN 0.518 nan 8.370 nan 0.000 0.514 154 E N 0.414 120.691 120.200 0.129 0.000 2.214 154 E HA 0.278 4.620 4.350 -0.014 0.000 0.274 154 E C -0.501 175.982 176.600 -0.196 0.000 0.977 154 E CA -1.016 55.345 56.400 -0.065 0.000 0.827 154 E CB 2.187 31.813 29.700 -0.122 0.000 1.130 154 E HN -0.088 nan 8.360 nan 0.000 0.394 155 L N 3.278 124.176 121.223 -0.540 0.000 2.462 155 L HA 0.082 4.413 4.340 -0.014 0.000 0.272 155 L C -0.586 175.953 176.870 -0.551 0.000 1.166 155 L CA 0.428 54.726 54.840 -0.904 0.000 0.880 155 L CB 0.093 41.640 42.059 -0.853 0.000 1.142 155 L HN 0.259 nan 8.230 nan 0.000 0.473 156 K N 4.527 124.599 120.400 -0.547 0.000 2.164 156 K HA 0.490 4.802 4.320 -0.014 0.000 0.258 156 K C -0.996 175.341 176.600 -0.439 0.000 0.951 156 K CA -0.433 55.617 56.287 -0.396 0.000 0.844 156 K CB 1.611 33.946 32.500 -0.276 0.000 1.099 156 K HN 0.624 nan 8.250 nan 0.000 0.435 157 c N 2.054 120.298 118.600 -0.592 0.000 2.614 157 c HA 0.683 5.245 4.570 -0.014 0.000 0.320 157 c C -0.808 172.931 174.090 -0.585 0.000 1.200 157 c CA -0.834 55.115 56.329 -0.632 0.000 1.700 157 c CB 1.166 43.189 42.510 -0.811 0.000 2.275 157 c HN 0.759 nan 8.230 nan 0.000 0.492 158 L N 2.560 123.647 121.223 -0.226 0.000 2.505 158 L HA 0.516 4.848 4.340 -0.014 0.000 0.266 158 L C -1.458 175.486 176.870 0.122 0.000 0.954 158 L CA 0.098 54.943 54.840 0.008 0.000 0.852 158 L CB 1.605 43.680 42.059 0.026 0.000 1.282 158 L HN 0.594 nan 8.230 nan 0.000 0.403 159 D N 5.029 125.576 120.400 0.244 0.000 2.295 159 D HA 0.647 5.279 4.640 -0.014 0.000 0.248 159 D C -0.448 176.002 176.300 0.251 0.000 1.154 159 D CA 0.261 54.386 54.000 0.208 0.000 0.857 159 D CB 1.751 42.675 40.800 0.207 0.000 1.117 159 D HN 0.742 nan 8.370 nan 0.000 0.468 160 A N 3.624 126.515 122.820 0.119 0.000 2.520 160 A HA 0.658 4.970 4.320 -0.014 0.000 0.298 160 A C -2.890 174.598 177.584 -0.159 0.000 1.051 160 A CA -1.409 50.620 52.037 -0.014 0.000 0.690 160 A CB 2.166 21.164 19.000 -0.003 0.000 1.281 160 A HN 0.227 nan 8.150 nan 0.000 0.402 161 P HA 0.407 nan 4.420 nan 0.000 0.286 161 P C -0.332 176.864 177.300 -0.175 0.000 1.261 161 P CA -0.353 62.622 63.100 -0.209 0.000 0.821 161 P CB 1.091 32.654 31.700 -0.229 0.000 1.013 162 V N 3.705 123.579 119.914 -0.068 0.000 2.529 162 V HA 0.006 4.117 4.120 -0.014 0.000 0.292 162 V C 0.968 177.061 176.094 -0.002 0.000 1.028 162 V CA 0.211 62.525 62.300 0.024 0.000 1.074 162 V CB -0.489 31.385 31.823 0.085 0.000 0.958 162 V HN 0.354 nan 8.190 nan 0.000 0.481 163 L N 4.349 125.583 121.223 0.019 0.000 2.439 163 L HA 0.411 4.743 4.340 -0.014 0.000 0.259 163 L C 1.023 177.923 176.870 0.049 0.000 1.129 163 L CA -0.524 54.321 54.840 0.009 0.000 0.803 163 L CB 1.338 43.399 42.059 0.004 0.000 1.161 163 L HN 0.787 nan 8.230 nan 0.000 0.462 164 T N -2.212 112.361 114.554 0.031 0.000 2.898 164 T HA -0.000 4.342 4.350 -0.014 0.000 0.301 164 T C 0.751 175.487 174.700 0.059 0.000 1.049 164 T CA -0.403 61.719 62.100 0.036 0.000 1.095 164 T CB 1.168 70.050 68.868 0.022 0.000 0.976 164 T HN 0.718 nan 8.240 nan 0.000 0.539 165 Q N 1.540 121.376 119.800 0.059 0.000 2.096 165 Q HA -0.250 4.082 4.340 -0.014 0.000 0.208 165 Q C 2.393 178.431 176.000 0.064 0.000 0.993 165 Q CA 2.140 57.985 55.803 0.070 0.000 0.862 165 Q CB -0.848 27.922 28.738 0.053 0.000 0.915 165 Q HN 0.945 nan 8.270 nan 0.000 0.416 166 A N 0.489 123.337 122.820 0.047 0.000 1.902 166 A HA -0.245 4.067 4.320 -0.014 0.000 0.217 166 A C 1.808 179.419 177.584 0.045 0.000 1.181 166 A CA 1.784 53.846 52.037 0.042 0.000 0.623 166 A CB -0.617 18.401 19.000 0.029 0.000 0.818 166 A HN 0.604 nan 8.150 nan 0.000 0.443 167 E N -1.222 119.003 120.200 0.042 0.000 2.110 167 E HA -0.184 4.157 4.350 -0.014 0.000 0.193 167 E C 2.045 178.678 176.600 0.056 0.000 0.988 167 E CA 1.066 57.488 56.400 0.037 0.000 0.804 167 E CB -0.359 29.358 29.700 0.027 0.000 0.745 167 E HN 0.676 nan 8.360 nan 0.000 0.458 168 c N 1.176 119.826 118.600 0.082 0.000 2.453 168 c HA -0.102 4.460 4.570 -0.014 0.000 0.277 168 c C 2.338 176.528 174.090 0.166 0.000 1.262 168 c CA 0.881 57.288 56.329 0.130 0.000 1.718 168 c CB -0.508 42.077 42.510 0.125 0.000 2.031 168 c HN 0.328 nan 8.230 nan 0.000 0.480 169 K N 0.648 121.122 120.400 0.124 0.000 2.057 169 K HA -0.045 4.267 4.320 -0.014 0.000 0.206 169 K C 2.226 178.884 176.600 0.096 0.000 1.050 169 K CA 1.441 57.803 56.287 0.125 0.000 0.935 169 K CB -0.387 32.169 32.500 0.093 0.000 0.715 169 K HN 0.521 nan 8.250 nan 0.000 0.439 170 A N 1.224 124.079 122.820 0.057 0.000 1.972 170 A HA -0.129 4.183 4.320 -0.014 0.000 0.219 170 A C 2.158 179.731 177.584 -0.018 0.000 1.169 170 A CA 1.664 53.715 52.037 0.023 0.000 0.635 170 A CB -0.373 18.635 19.000 0.014 0.000 0.810 170 A HN 0.155 nan 8.150 nan 0.000 0.446 171 S N -2.003 113.672 115.700 -0.042 0.000 2.406 171 S HA 0.010 4.472 4.470 -0.014 0.000 0.228 171 S C -0.149 174.174 174.600 -0.462 0.000 1.020 171 S CA 0.736 58.785 58.200 -0.253 0.000 0.965 171 S CB -0.232 62.804 63.200 -0.272 0.000 0.798 171 S HN 0.627 nan 8.310 nan 0.000 0.488 172 Y N 0.779 121.117 120.300 0.063 0.000 2.535 172 Y HA 0.367 4.909 4.550 -0.013 0.000 0.351 172 Y C -2.941 173.016 175.900 0.096 0.000 1.050 172 Y CA -2.910 55.254 58.100 0.108 0.000 1.168 172 Y CB 0.291 38.869 38.460 0.195 0.000 1.116 172 Y HN 0.005 nan 8.280 nan 0.000 0.654 173 P HA 0.083 nan 4.420 nan 0.000 0.262 173 P C 1.068 178.435 177.300 0.111 0.000 1.182 173 P CA 1.540 64.702 63.100 0.105 0.000 0.761 173 P CB 0.771 32.505 31.700 0.056 0.000 0.795 174 G N 2.868 111.725 108.800 0.096 0.000 2.184 174 G HA2 -0.278 3.674 3.960 -0.014 0.000 0.264 174 G HA3 -0.278 3.674 3.960 -0.014 0.000 0.264 174 G C 0.876 175.823 174.900 0.078 0.000 0.975 174 G CA 0.090 45.232 45.100 0.070 0.000 0.642 174 G HN 0.549 nan 8.290 nan 0.000 0.536 175 K N -0.591 119.893 120.400 0.140 0.000 2.412 175 K HA 0.329 4.640 4.320 -0.014 0.000 0.202 175 K C 0.571 177.291 176.600 0.199 0.000 1.102 175 K CA -0.130 56.244 56.287 0.144 0.000 1.027 175 K CB 1.112 33.752 32.500 0.234 0.000 0.931 175 K HN 0.351 nan 8.250 nan 0.000 0.557 176 I N 3.594 124.281 120.570 0.195 0.000 2.304 176 I HA 0.065 4.227 4.170 -0.014 0.000 0.291 176 I C 1.007 177.207 176.117 0.139 0.000 1.018 176 I CA -0.047 61.368 61.300 0.192 0.000 1.260 176 I CB 0.726 38.830 38.000 0.174 0.000 1.390 176 I HN 0.051 nan 8.210 nan 0.000 0.475 177 T N 2.010 116.649 114.554 0.142 0.000 2.880 177 T HA 0.196 4.538 4.350 -0.014 0.000 0.279 177 T C 1.135 175.898 174.700 0.106 0.000 0.990 177 T CA -0.573 61.588 62.100 0.103 0.000 0.938 177 T CB 1.268 70.186 68.868 0.085 0.000 1.206 177 T HN 0.549 nan 8.240 nan 0.000 0.573 178 N N 0.028 118.774 118.700 0.076 0.000 2.443 178 N HA -0.135 4.597 4.740 -0.014 0.000 0.184 178 N C 1.739 177.299 175.510 0.084 0.000 1.037 178 N CA 1.336 54.423 53.050 0.062 0.000 0.896 178 N CB -0.157 38.343 38.487 0.023 0.000 0.959 178 N HN 0.743 nan 8.380 nan 0.000 0.442 179 S N -0.754 115.023 115.700 0.128 0.000 2.593 179 S HA 0.157 4.619 4.470 -0.014 0.000 0.217 179 S C 0.787 175.551 174.600 0.274 0.000 0.966 179 S CA -0.176 58.148 58.200 0.207 0.000 0.914 179 S CB 0.124 63.475 63.200 0.251 0.000 0.776 179 S HN 0.128 nan 8.310 nan 0.000 0.523 180 M N 1.446 121.196 119.600 0.250 0.000 2.598 180 M HA 0.689 5.161 4.480 -0.014 0.000 0.317 180 M C -0.976 175.550 176.300 0.377 0.000 1.179 180 M CA -1.051 54.416 55.300 0.280 0.000 0.936 180 M CB 2.093 34.812 32.600 0.198 0.000 1.713 180 M HN 0.339 nan 8.290 nan 0.000 0.460 181 F N -0.791 119.206 119.950 0.078 0.000 2.686 181 F HA 0.797 5.316 4.527 -0.014 0.000 0.311 181 F C -1.787 174.063 175.800 0.083 0.000 1.128 181 F CA -1.787 56.252 58.000 0.065 0.000 0.946 181 F CB 0.649 39.684 39.000 0.059 0.000 1.336 181 F HN 0.516 nan 8.300 nan 0.000 0.457 182 c N 1.541 120.117 118.600 -0.040 0.000 2.376 182 c HA 0.851 5.412 4.570 -0.014 0.000 0.335 182 c C -0.380 173.642 174.090 -0.114 0.000 1.229 182 c CA -0.774 55.493 56.329 -0.103 0.000 1.867 182 c CB 1.049 43.561 42.510 0.003 0.000 2.319 182 c HN 0.658 nan 8.230 nan 0.000 0.515 183 V N 3.411 123.257 119.914 -0.113 0.000 2.398 183 V HA 0.341 4.453 4.120 -0.014 0.000 0.282 183 V C -0.999 175.040 176.094 -0.092 0.000 1.014 183 V CA -0.195 61.996 62.300 -0.182 0.000 0.838 183 V CB 0.309 31.843 31.823 -0.481 0.000 1.018 183 V HN 0.714 nan 8.190 nan 0.000 0.432 184 F N 4.275 124.247 119.950 0.037 0.000 2.361 184 F HA 0.455 4.973 4.527 -0.014 0.000 0.364 184 F C 1.327 177.151 175.800 0.039 0.000 1.120 184 F CA -0.740 57.281 58.000 0.034 0.000 1.102 184 F CB 1.364 40.383 39.000 0.032 0.000 1.183 184 F HN 0.312 nan 8.300 nan 0.000 0.476 185 L N 2.387 123.704 121.223 0.155 0.000 2.263 185 L HA -0.195 4.137 4.340 -0.014 0.000 0.216 185 L C 2.220 179.165 176.870 0.125 0.000 1.111 185 L CA 1.075 55.982 54.840 0.111 0.000 0.773 185 L CB -0.420 41.678 42.059 0.066 0.000 0.906 185 L HN 0.642 nan 8.230 nan 0.000 0.439 186 E N 1.046 121.341 120.200 0.158 0.000 2.358 186 E HA 0.054 4.395 4.350 -0.014 0.000 0.195 186 E C 0.970 177.633 176.600 0.105 0.000 1.010 186 E CA 0.769 57.237 56.400 0.113 0.000 0.856 186 E CB -0.047 29.712 29.700 0.098 0.000 0.795 186 E HN 0.318 nan 8.360 nan 0.000 0.504 187 G N 2.211 111.097 108.800 0.143 0.000 3.439 187 G HA2 -0.199 3.752 3.960 -0.014 0.000 0.684 187 G HA3 -0.199 3.752 3.960 -0.014 0.000 0.684 187 G C -0.683 174.249 174.900 0.055 0.000 1.005 187 G CA -0.243 44.932 45.100 0.126 0.000 0.837 187 G HN 0.179 nan 8.290 nan 0.000 0.470 188 K N 0.601 120.988 120.400 -0.022 0.000 7.454 188 K HA -0.038 4.273 4.320 -0.014 0.000 0.649 188 K C -0.412 176.268 176.600 0.134 0.000 2.590 188 K CA 1.463 57.753 56.287 0.006 0.000 1.946 188 K CB -0.121 32.300 32.500 -0.132 0.000 2.011 188 K HN 1.166 nan 8.250 nan 0.000 0.289 189 D N -0.322 120.132 120.400 0.091 0.000 2.807 189 D HA 0.205 4.837 4.640 -0.014 0.000 0.279 189 D C -1.044 175.285 176.300 0.049 0.000 1.247 189 D CA 0.230 54.285 54.000 0.093 0.000 0.749 189 D CB 1.163 41.993 40.800 0.050 0.000 1.264 189 D HN 0.398 nan 8.370 nan 0.000 0.421 190 S N -0.422 115.312 115.700 0.057 0.000 2.681 190 S HA 0.809 5.270 4.470 -0.014 0.000 0.270 190 S C 0.082 174.664 174.600 -0.031 0.000 1.209 190 S CA -0.445 57.771 58.200 0.026 0.000 0.988 190 S CB 1.619 64.868 63.200 0.082 0.000 1.006 190 S HN 0.717 nan 8.310 nan 0.000 0.558 191 c N -0.498 118.087 118.600 -0.025 0.000 3.316 191 c HA 0.537 5.099 4.570 -0.014 0.000 0.360 191 c C -1.279 172.823 174.090 0.021 0.000 1.560 191 c CA -0.499 55.805 56.329 -0.042 0.000 1.229 191 c CB 0.936 43.397 42.510 -0.082 0.000 1.823 191 c HN 1.015 nan 8.230 nan 0.000 0.440 192 Q N 0.972 120.800 119.800 0.048 0.000 2.283 192 Q HA 0.314 4.645 4.340 -0.014 0.000 0.301 192 Q C 0.736 176.887 176.000 0.251 0.000 1.063 192 Q CA 1.443 57.335 55.803 0.149 0.000 0.952 192 Q CB 0.049 28.902 28.738 0.191 0.000 1.166 192 Q HN 0.638 nan 8.270 nan 0.000 0.381 193 R N 1.440 122.057 120.500 0.195 0.000 3.296 193 R HA -0.192 4.139 4.340 -0.014 0.000 0.488 193 R C -0.177 176.215 176.300 0.153 0.000 0.695 193 R CA 1.066 57.262 56.100 0.160 0.000 1.396 193 R CB -0.902 29.570 30.300 0.287 0.000 2.084 193 R HN 0.739 nan 8.270 nan 0.000 0.427 194 D N 0.436 120.919 120.400 0.138 0.000 2.323 194 D HA 0.137 4.768 4.640 -0.014 0.000 0.209 194 D C 0.705 177.057 176.300 0.086 0.000 0.973 194 D CA 1.020 55.089 54.000 0.114 0.000 0.874 194 D CB 0.007 40.854 40.800 0.078 0.000 0.930 194 D HN 0.481 nan 8.370 nan 0.000 0.521 195 A N -0.005 122.862 122.820 0.079 0.000 2.565 195 A HA 0.348 4.660 4.320 -0.014 0.000 0.237 195 A C 1.610 179.179 177.584 -0.024 0.000 1.053 195 A CA 1.036 53.107 52.037 0.058 0.000 0.755 195 A CB -0.071 19.010 19.000 0.135 0.000 0.980 195 A HN 0.378 nan 8.150 nan 0.000 0.506 196 G N 1.441 110.231 108.800 -0.018 0.000 2.225 196 G HA2 -0.015 3.937 3.960 -0.014 0.000 0.254 196 G HA3 -0.015 3.937 3.960 -0.014 0.000 0.254 196 G C 1.023 175.955 174.900 0.053 0.000 0.988 196 G CA 0.547 45.635 45.100 -0.021 0.000 0.625 196 G HN 2.051 nan 8.290 nan 0.000 0.527 197 G N 0.805 109.654 108.800 0.082 0.000 2.606 197 G HA2 0.557 4.508 3.960 -0.014 0.000 0.252 197 G HA3 0.557 4.508 3.960 -0.014 0.000 0.252 197 G C -1.889 173.092 174.900 0.135 0.000 1.206 197 G CA -0.211 44.955 45.100 0.109 0.000 0.861 197 G HN 0.326 nan 8.290 nan 0.000 0.561 198 P HA 0.259 nan 4.420 nan 0.000 0.279 198 P C -0.600 176.759 177.300 0.098 0.000 1.239 198 P CA -0.351 62.842 63.100 0.155 0.000 0.789 198 P CB 1.680 33.542 31.700 0.270 0.000 0.933 199 V N 4.505 124.451 119.914 0.053 0.000 2.328 199 V HA 0.202 4.314 4.120 -0.014 0.000 0.278 199 V C 0.352 176.448 176.094 0.003 0.000 1.021 199 V CA -0.608 61.668 62.300 -0.040 0.000 0.838 199 V CB 1.599 33.303 31.823 -0.197 0.000 0.999 199 V HN 0.271 nan 8.190 nan 0.000 0.447 200 V N 4.294 124.211 119.914 0.003 0.000 2.398 200 V HA 0.417 4.529 4.120 -0.014 0.000 0.286 200 V C -0.166 175.920 176.094 -0.013 0.000 1.026 200 V CA -0.361 61.927 62.300 -0.021 0.000 0.868 200 V CB 1.665 33.460 31.823 -0.046 0.000 0.982 200 V HN 0.963 nan 8.190 nan 0.000 0.443 201 c N 3.910 122.496 118.600 -0.024 0.000 2.344 201 c HA 0.431 4.992 4.570 -0.014 0.000 0.326 201 c C 0.651 174.724 174.090 -0.028 0.000 1.201 201 c CA -1.210 55.107 56.329 -0.021 0.000 1.410 201 c CB -0.410 42.086 42.510 -0.025 0.000 2.070 201 c HN 1.088 nan 8.230 nan 0.000 0.445 202 N N 2.034 120.723 118.700 -0.017 0.000 2.696 202 N HA -0.151 4.581 4.740 -0.014 0.000 0.256 202 N C 0.996 176.490 175.510 -0.027 0.000 1.031 202 N CA 0.894 53.933 53.050 -0.018 0.000 0.730 202 N CB -0.828 37.645 38.487 -0.023 0.000 0.894 202 N HN 1.476 nan 8.380 nan 0.000 0.544 203 G N -1.240 107.540 108.800 -0.033 0.000 2.155 203 G HA2 -0.357 3.595 3.960 -0.014 0.000 0.257 203 G HA3 -0.357 3.595 3.960 -0.014 0.000 0.257 203 G C -0.008 174.843 174.900 -0.083 0.000 0.983 203 G CA 1.040 46.108 45.100 -0.054 0.000 0.676 203 G HN 0.584 nan 8.290 nan 0.000 0.528 210 Q N 2.385 122.220 119.800 0.059 0.000 2.391 210 Q HA 0.485 4.817 4.340 -0.014 0.000 0.211 210 Q C 0.582 176.723 176.000 0.234 0.000 0.908 210 Q CA 0.796 56.650 55.803 0.086 0.000 0.920 210 Q CB 1.767 30.516 28.738 0.019 0.000 1.056 210 Q HN 0.758 nan 8.270 nan 0.000 0.523 211 G N -0.222 108.734 108.800 0.259 0.000 2.660 211 G HA2 0.522 4.474 3.960 -0.014 0.000 0.294 211 G HA3 0.522 4.474 3.960 -0.014 0.000 0.294 211 G C -1.479 173.569 174.900 0.246 0.000 1.369 211 G CA -0.354 44.958 45.100 0.352 0.000 0.912 211 G HN -0.076 nan 8.290 nan 0.000 0.479 212 V N 0.912 120.997 119.914 0.285 0.000 2.448 212 V HA 0.356 4.468 4.120 -0.014 0.000 0.295 212 V C 0.404 176.669 176.094 0.286 0.000 1.025 212 V CA -0.738 61.697 62.300 0.225 0.000 0.859 212 V CB 1.622 33.533 31.823 0.147 0.000 0.988 212 V HN 0.637 nan 8.190 nan 0.000 0.431 213 V N 4.131 124.208 119.914 0.272 0.000 2.617 213 V HA 0.116 4.228 4.120 -0.014 0.000 0.304 213 V C 0.968 177.074 176.094 0.020 0.000 1.040 213 V CA 1.200 63.577 62.300 0.128 0.000 1.149 213 V CB 0.777 32.679 31.823 0.132 0.000 0.914 213 V HN 1.079 nan 8.190 nan 0.000 0.487 214 S N 4.327 119.942 115.700 -0.141 0.000 3.600 214 S HA 0.425 4.886 4.470 -0.014 0.000 0.179 214 S C -0.262 174.421 174.600 0.137 0.000 0.816 214 S CA -0.040 58.227 58.200 0.112 0.000 0.916 214 S CB 0.599 63.865 63.200 0.111 0.000 1.164 214 S HN 0.880 nan 8.310 nan 0.000 0.709 215 W N 0.520 121.667 121.300 -0.255 0.000 3.003 215 W HA 0.709 5.361 4.660 -0.013 0.000 0.362 215 W C -0.446 175.886 176.519 -0.312 0.000 1.213 215 W CA -0.515 56.672 57.345 -0.263 0.000 1.157 215 W CB 0.431 29.740 29.460 -0.252 0.000 1.493 215 W HN 0.717 nan 8.180 nan 0.000 0.589 216 G N -0.393 108.416 108.800 0.015 0.000 2.466 216 G HA2 0.313 4.264 3.960 -0.014 0.000 0.291 216 G HA3 0.313 4.264 3.960 -0.014 0.000 0.291 216 G C -2.279 172.716 174.900 0.159 0.000 1.460 216 G CA -0.884 44.130 45.100 -0.143 0.000 0.791 216 G HN 0.980 nan 8.290 nan 0.000 0.505 220 c N 0.124 118.283 118.600 -0.736 0.000 2.955 220 c HA 0.696 5.258 4.570 -0.014 0.000 0.229 220 c C -1.382 172.632 174.090 -0.126 0.000 1.842 220 c CA -0.623 55.524 56.329 -0.303 0.000 1.539 220 c CB -1.814 40.575 42.510 -0.201 0.000 2.869 220 c HN 0.476 nan 8.230 nan 0.000 0.503 221 W N 0.262 121.563 121.300 0.002 0.000 3.544 221 W HA 0.229 4.881 4.660 -0.013 0.000 0.295 221 W C -0.616 175.938 176.519 0.058 0.000 1.154 221 W CA -1.583 55.791 57.345 0.048 0.000 1.122 221 W CB 0.128 29.645 29.460 0.095 0.000 1.338 221 W HN 0.124 nan 8.180 nan 0.000 0.569 222 K N 3.243 123.791 120.400 0.248 0.000 2.524 222 K HA -0.051 4.261 4.320 -0.014 0.000 0.279 222 K C 0.924 177.611 176.600 0.145 0.000 0.993 222 K CA 1.191 57.569 56.287 0.152 0.000 1.030 222 K CB 0.193 32.746 32.500 0.088 0.000 0.891 222 K HN 0.531 nan 8.250 nan 0.000 0.488 223 N N 1.935 120.691 118.700 0.093 0.000 2.713 223 N HA -0.187 4.545 4.740 -0.014 0.000 0.251 223 N C -1.148 174.343 175.510 -0.032 0.000 1.117 223 N CA 1.083 54.150 53.050 0.029 0.000 0.770 223 N CB -0.547 37.944 38.487 0.007 0.000 1.137 223 N HN 0.598 nan 8.380 nan 0.000 0.566 224 R N -0.324 120.210 120.500 0.056 0.000 2.494 224 R HA 0.352 4.684 4.340 -0.014 0.000 0.284 224 R C -2.480 173.899 176.300 0.133 0.000 1.525 224 R CA -1.369 54.745 56.100 0.024 0.000 1.460 224 R CB 1.044 31.448 30.300 0.172 0.000 1.134 224 R HN 0.114 nan 8.270 nan 0.000 0.592 225 P HA 0.116 nan 4.420 nan 0.000 0.274 225 P C 0.465 177.789 177.300 0.040 0.000 1.256 225 P CA -0.144 63.020 63.100 0.106 0.000 0.795 225 P CB 0.799 32.546 31.700 0.078 0.000 1.038 226 G N -0.200 108.576 108.800 -0.040 0.000 2.491 226 G HA2 0.372 4.323 3.960 -0.014 0.000 0.242 226 G HA3 0.372 4.323 3.960 -0.014 0.000 0.242 226 G C -0.500 174.061 174.900 -0.565 0.000 1.266 226 G CA -0.346 44.557 45.100 -0.328 0.000 0.844 226 G HN 0.337 nan 8.290 nan 0.000 0.571 227 V N 2.090 121.370 119.914 -1.057 0.000 2.435 227 V HA 0.442 4.553 4.120 -0.014 0.000 0.290 227 V C -0.855 174.586 176.094 -1.088 0.000 1.030 227 V CA -0.617 61.034 62.300 -1.081 0.000 0.881 227 V CB 0.753 31.534 31.823 -1.736 0.000 0.983 227 V HN 0.614 nan 8.190 nan 0.000 0.445 228 Y N 0.881 120.869 120.300 -0.521 0.000 2.524 228 Y HA 0.517 5.059 4.550 -0.013 0.000 0.344 228 Y C 0.760 176.628 175.900 -0.053 0.000 1.012 228 Y CA -0.888 57.003 58.100 -0.350 0.000 1.068 228 Y CB 1.853 39.958 38.460 -0.591 0.000 1.249 228 Y HN 0.504 nan 8.280 nan 0.000 0.468 229 T N 2.607 117.316 114.554 0.258 0.000 2.832 229 T HA 0.113 4.455 4.350 -0.014 0.000 0.296 229 T C -0.075 174.929 174.700 0.505 0.000 0.968 229 T CA -0.661 61.637 62.100 0.331 0.000 1.107 229 T CB 0.179 69.163 68.868 0.193 0.000 0.916 229 T HN 0.362 nan 8.240 nan 0.000 0.517 230 K N 4.146 124.863 120.400 0.528 0.000 2.220 230 K HA 0.194 4.506 4.320 -0.014 0.000 0.283 230 K C 1.081 177.888 176.600 0.345 0.000 1.098 230 K CA -0.322 56.192 56.287 0.378 0.000 0.928 230 K CB 0.018 32.614 32.500 0.160 0.000 1.214 230 K HN 0.377 nan 8.250 nan 0.000 0.442 231 V N 4.468 124.575 119.914 0.322 0.000 2.392 231 V HA -0.308 3.804 4.120 -0.014 0.000 0.249 231 V C 1.792 178.039 176.094 0.255 0.000 1.059 231 V CA 1.700 64.191 62.300 0.319 0.000 1.051 231 V CB -0.909 31.051 31.823 0.228 0.000 0.658 231 V HN 0.796 nan 8.190 nan 0.000 0.455 232 Y N 2.455 122.785 120.300 0.049 0.000 2.181 232 Y HA -0.307 4.234 4.550 -0.014 0.000 0.284 232 Y C 2.259 178.130 175.900 -0.048 0.000 1.179 232 Y CA 2.119 60.210 58.100 -0.014 0.000 1.179 232 Y CB -0.491 37.921 38.460 -0.081 0.000 0.973 232 Y HN 0.340 nan 8.280 nan 0.000 0.519 233 N N -0.901 117.695 118.700 -0.174 0.000 2.585 233 N HA -0.161 4.571 4.740 -0.014 0.000 0.188 233 N C 0.085 175.180 175.510 -0.691 0.000 1.102 233 N CA 1.307 54.054 53.050 -0.505 0.000 0.920 233 N CB -0.385 37.743 38.487 -0.597 0.000 0.963 233 N HN 0.556 nan 8.380 nan 0.000 0.447 234 Y N -1.748 118.531 120.300 -0.035 0.000 2.641 234 Y HA 0.289 4.831 4.550 -0.012 0.000 0.248 234 Y C 1.627 177.602 175.900 0.125 0.000 1.170 234 Y CA -0.347 57.819 58.100 0.111 0.000 1.201 234 Y CB 0.183 38.764 38.460 0.203 0.000 1.232 234 Y HN -0.213 nan 8.280 nan 0.000 0.537 235 V N 0.252 120.190 119.914 0.040 0.000 2.287 235 V HA -0.312 3.800 4.120 -0.014 0.000 0.248 235 V C 1.817 177.916 176.094 0.009 0.000 1.053 235 V CA 2.376 64.677 62.300 0.002 0.000 1.027 235 V CB -0.193 31.571 31.823 -0.098 0.000 0.646 235 V HN 0.424 nan 8.190 nan 0.000 0.447 236 D N -1.425 118.975 120.400 0.000 0.000 2.097 236 D HA -0.221 4.411 4.640 -0.014 0.000 0.195 236 D C 1.777 178.123 176.300 0.077 0.000 0.989 236 D CA 1.599 55.608 54.000 0.014 0.000 0.827 236 D CB -0.281 40.522 40.800 0.005 0.000 0.966 236 D HN 0.657 nan 8.370 nan 0.000 0.456 237 W N 1.951 123.264 121.300 0.022 0.000 2.338 237 W HA -0.157 4.493 4.660 -0.016 0.000 0.304 237 W C 2.123 178.645 176.519 0.006 0.000 1.212 237 W CA 1.185 58.566 57.345 0.061 0.000 1.264 237 W CB -0.518 29.080 29.460 0.229 0.000 1.142 237 W HN -0.121 nan 8.180 nan 0.000 0.512 238 I N 0.636 121.169 120.570 -0.062 0.000 2.179 238 I HA -0.336 3.826 4.170 -0.014 0.000 0.242 238 I C 2.469 178.329 176.117 -0.429 0.000 1.088 238 I CA 1.750 62.846 61.300 -0.340 0.000 1.357 238 I CB -0.563 37.402 38.000 -0.058 0.000 1.051 238 I HN -0.068 nan 8.210 nan 0.000 0.409 239 K N 0.452 120.698 120.400 -0.257 0.000 2.025 239 K HA -0.174 4.138 4.320 -0.014 0.000 0.207 239 K C 1.733 178.161 176.600 -0.287 0.000 1.049 239 K CA 1.581 57.714 56.287 -0.256 0.000 0.933 239 K CB -0.189 32.223 32.500 -0.147 0.000 0.714 239 K HN 0.249 nan 8.250 nan 0.000 0.438 240 D N 0.135 120.388 120.400 -0.245 0.000 2.117 240 D HA -0.122 4.510 4.640 -0.014 0.000 0.197 240 D C 1.830 177.942 176.300 -0.314 0.000 0.987 240 D CA 1.305 55.176 54.000 -0.215 0.000 0.829 240 D CB -0.427 40.292 40.800 -0.135 0.000 0.961 240 D HN 0.117 nan 8.370 nan 0.000 0.460 241 T N 0.694 114.937 114.554 -0.518 0.000 2.821 241 T HA -0.005 4.337 4.350 -0.014 0.000 0.267 241 T C 2.176 176.510 174.700 -0.611 0.000 1.046 241 T CA 0.375 62.119 62.100 -0.594 0.000 1.139 241 T CB -0.067 68.208 68.868 -0.988 0.000 0.871 241 T HN 0.140 nan 8.240 nan 0.000 0.454 242 I N 1.179 121.261 120.570 -0.813 0.000 2.252 242 I HA -0.132 4.030 4.170 -0.014 0.000 0.245 242 I C 2.881 178.767 176.117 -0.386 0.000 1.102 242 I CA 0.967 61.670 61.300 -0.995 0.000 1.385 242 I CB -0.422 36.929 38.000 -1.082 0.000 1.064 242 I HN 0.174 nan 8.210 nan 0.000 0.414 243 A N 0.773 123.423 122.820 -0.284 0.000 1.908 243 A HA -0.175 4.136 4.320 -0.014 0.000 0.218 243 A C 2.404 179.941 177.584 -0.080 0.000 1.181 243 A CA 1.893 53.847 52.037 -0.139 0.000 0.627 243 A CB -0.806 18.120 19.000 -0.124 0.000 0.818 243 A HN 0.437 nan 8.150 nan 0.000 0.445 244 A N -1.134 121.626 122.820 -0.100 0.000 2.239 244 A HA 0.028 4.340 4.320 -0.014 0.000 0.209 244 A C 1.147 178.740 177.584 0.015 0.000 1.171 244 A CA 0.928 52.940 52.037 -0.042 0.000 0.768 244 A CB -0.235 18.731 19.000 -0.056 0.000 0.790 244 A HN 0.522 nan 8.150 nan 0.000 0.478 245 N N -0.471 118.264 118.700 0.058 0.000 2.377 245 N HA 0.207 4.939 4.740 -0.014 0.000 0.259 245 N C -0.949 174.715 175.510 0.257 0.000 1.332 245 N CA 0.184 53.346 53.050 0.187 0.000 0.877 245 N CB 1.015 39.713 38.487 0.351 0.000 1.299 245 N HN 0.198 nan 8.380 nan 0.000 0.501 246 S N 0.000 115.795 115.700 0.159 0.000 2.498 246 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 246 S CA 0.000 58.296 58.200 0.160 0.000 1.107 246 S CB 0.000 63.335 63.200 0.225 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517