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 3bc3_1_B DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSXWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDT GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESXXXXXN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.639 177.584 0.092 0.000 1.274 1 A CA 0.000 52.091 52.037 0.089 0.000 0.836 1 A CB 0.000 19.069 19.000 0.114 0.000 0.831 2 P HA 0.293 nan 4.420 nan 0.000 0.269 2 P C 0.717 178.090 177.300 0.121 0.000 1.217 2 P CA -0.490 62.637 63.100 0.045 0.000 0.783 2 P CB 0.510 32.177 31.700 -0.056 0.000 0.898 3 R N -0.239 120.298 120.500 0.062 0.000 2.148 3 R HA 0.084 4.437 4.340 0.022 0.000 0.223 3 R C 0.177 176.586 176.300 0.182 0.000 1.088 3 R CA 0.964 57.117 56.100 0.088 0.000 0.985 3 R CB -0.231 30.083 30.300 0.024 0.000 0.880 3 R HN 0.443 nan 8.270 nan 0.000 0.451 4 S N -0.683 115.008 115.700 -0.015 0.000 2.546 4 S HA 0.577 5.060 4.470 0.022 0.000 0.274 4 S C -1.038 173.212 174.600 -0.584 0.000 1.121 4 S CA -0.684 57.348 58.200 -0.280 0.000 0.887 4 S CB 3.148 66.269 63.200 -0.131 0.000 1.094 4 S HN -0.144 nan 8.310 nan 0.000 0.474 5 V N 1.789 121.170 119.914 -0.888 0.000 2.932 5 V HA 0.646 4.779 4.120 0.022 0.000 0.307 5 V C -1.581 174.140 176.094 -0.621 0.000 1.147 5 V CA -0.644 61.148 62.300 -0.847 0.000 0.951 5 V CB 2.280 33.480 31.823 -1.038 0.000 1.031 5 V HN 0.929 nan 8.190 nan 0.000 0.426 6 D N 1.950 121.995 120.400 -0.591 0.000 2.445 6 D HA 0.213 4.866 4.640 0.022 0.000 0.236 6 D C 0.073 176.188 176.300 -0.308 0.000 1.315 6 D CA -0.408 53.394 54.000 -0.331 0.000 0.924 6 D CB 0.682 41.361 40.800 -0.202 0.000 1.447 6 D HN 0.520 nan 8.370 nan 0.000 0.532 7 W N 2.049 123.279 121.300 -0.118 0.000 2.538 7 W HA -0.018 4.655 4.660 0.022 0.000 0.254 7 W C 2.133 178.620 176.519 -0.053 0.000 1.249 7 W CA 0.016 57.255 57.345 -0.176 0.000 1.253 7 W CB 0.156 29.443 29.460 -0.288 0.000 1.130 7 W HN 0.228 nan 8.180 nan 0.000 0.618 8 R N 0.505 121.091 120.500 0.144 0.000 2.152 8 R HA -0.144 4.209 4.340 0.022 0.000 0.232 8 R C 1.627 177.962 176.300 0.059 0.000 1.117 8 R CA 1.453 57.611 56.100 0.096 0.000 0.981 8 R CB -0.389 29.917 30.300 0.010 0.000 0.870 8 R HN 0.376 nan 8.270 nan 0.000 0.451 9 E N 0.523 120.739 120.200 0.027 0.000 2.204 9 E HA -0.130 4.233 4.350 0.022 0.000 0.195 9 E C 1.208 177.861 176.600 0.089 0.000 0.990 9 E CA 0.798 57.209 56.400 0.018 0.000 0.821 9 E CB 0.192 29.868 29.700 -0.039 0.000 0.750 9 E HN 0.129 nan 8.360 nan 0.000 0.477 10 K N -0.598 119.918 120.400 0.192 0.000 2.374 10 K HA 0.145 4.478 4.320 0.022 0.000 0.196 10 K C 0.920 177.693 176.600 0.288 0.000 1.023 10 K CA 0.624 57.114 56.287 0.339 0.000 1.103 10 K CB 1.148 34.002 32.500 0.590 0.000 0.848 10 K HN 0.228 nan 8.250 nan 0.000 0.528 11 G N 1.410 110.250 108.800 0.067 0.000 2.132 11 G HA2 -0.289 3.684 3.960 0.022 0.000 0.228 11 G HA3 -0.289 3.684 3.960 0.022 0.000 0.228 11 G C 0.308 174.699 174.900 -0.849 0.000 1.000 11 G CA -0.045 44.856 45.100 -0.330 0.000 0.693 11 G HN 0.277 nan 8.290 nan 0.000 0.515 12 Y N -0.520 119.499 120.300 -0.468 0.000 2.523 12 Y HA 0.385 4.955 4.550 0.034 0.000 0.279 12 Y C 1.505 177.317 175.900 -0.146 0.000 1.139 12 Y CA 0.492 58.396 58.100 -0.326 0.000 1.296 12 Y CB 0.742 39.193 38.460 -0.016 0.000 1.045 12 Y HN 0.235 nan 8.280 nan 0.000 0.538 13 V N 0.708 120.663 119.914 0.069 0.000 2.495 13 V HA 0.339 4.472 4.120 0.022 0.000 0.298 13 V C 0.260 176.390 176.094 0.059 0.000 1.031 13 V CA -1.160 61.203 62.300 0.106 0.000 0.871 13 V CB 1.305 33.248 31.823 0.200 0.000 0.988 13 V HN 0.179 nan 8.190 nan 0.000 0.432 14 T N 3.136 117.730 114.554 0.067 0.000 2.816 14 T HA 0.540 4.903 4.350 0.022 0.000 0.282 14 T C -2.368 172.390 174.700 0.097 0.000 0.993 14 T CA -1.608 60.528 62.100 0.059 0.000 0.994 14 T CB 1.033 69.932 68.868 0.051 0.000 1.025 14 T HN 0.463 nan 8.240 nan 0.000 0.529 15 P HA 0.224 nan 4.420 nan 0.000 0.271 15 P C -0.527 176.842 177.300 0.115 0.000 1.244 15 P CA -0.629 62.537 63.100 0.111 0.000 0.793 15 P CB 0.235 31.986 31.700 0.084 0.000 0.984 16 V N 1.774 121.769 119.914 0.134 0.000 2.572 16 V HA 0.035 4.168 4.120 0.022 0.000 0.291 16 V C 0.768 176.896 176.094 0.056 0.000 1.039 16 V CA 0.583 62.934 62.300 0.084 0.000 1.055 16 V CB -0.120 31.770 31.823 0.111 0.000 0.969 16 V HN 0.460 nan 8.190 nan 0.000 0.482 17 K N 3.386 123.794 120.400 0.014 0.000 2.245 17 K HA 0.467 4.800 4.320 0.022 0.000 0.234 17 K C -0.361 176.145 176.600 -0.158 0.000 1.021 17 K CA -0.969 55.315 56.287 -0.006 0.000 0.898 17 K CB 0.917 33.497 32.500 0.132 0.000 1.163 17 K HN 0.526 nan 8.250 nan 0.000 0.459 18 N N 1.788 120.369 118.700 -0.199 0.000 2.491 18 N HA 0.011 4.764 4.740 0.022 0.000 0.274 18 N C 0.130 175.397 175.510 -0.404 0.000 1.023 18 N CA -0.173 52.737 53.050 -0.233 0.000 0.902 18 N CB 1.533 39.998 38.487 -0.037 0.000 1.267 18 N HN 0.664 nan 8.380 nan 0.000 0.503 19 Q N 2.545 121.940 119.800 -0.676 0.000 2.369 19 Q HA 0.136 4.489 4.340 0.022 0.000 0.206 19 Q C 0.949 177.004 176.000 0.092 0.000 0.963 19 Q CA 0.742 56.217 55.803 -0.547 0.000 0.894 19 Q CB -0.020 28.396 28.738 -0.537 0.000 0.965 19 Q HN 0.695 nan 8.270 nan 0.000 0.475 20 G N 1.583 110.386 108.800 0.005 0.000 2.569 20 G HA2 -0.361 3.612 3.960 0.022 0.000 0.259 20 G HA3 -0.361 3.612 3.960 0.022 0.000 0.259 20 G C -0.561 174.320 174.900 -0.032 0.000 1.263 20 G CA 0.120 45.233 45.100 0.022 0.000 0.928 20 G HN 0.455 nan 8.290 nan 0.000 0.572 21 Q N -0.030 119.757 119.800 -0.021 0.000 3.247 21 Q HA 0.456 4.809 4.340 0.022 0.000 0.326 21 Q C -0.081 175.921 176.000 0.003 0.000 1.402 21 Q CA 0.125 55.903 55.803 -0.042 0.000 0.994 21 Q CB 0.106 28.815 28.738 -0.048 0.000 1.647 21 Q HN 0.731 nan 8.270 nan 0.000 0.523 22 c N -1.127 117.499 118.600 0.043 0.000 2.891 22 c HA 0.578 5.161 4.570 0.022 0.000 0.342 22 c C 1.030 175.197 174.090 0.128 0.000 1.126 22 c CA -0.557 55.830 56.329 0.097 0.000 1.322 22 c CB 1.143 43.744 42.510 0.153 0.000 1.763 22 c HN 0.721 nan 8.230 nan 0.000 0.491 23 G N 4.201 113.091 108.800 0.150 0.000 3.392 23 G HA2 0.381 4.354 3.960 0.022 0.000 0.247 23 G HA3 0.381 4.354 3.960 0.022 0.000 0.247 23 G C 0.494 175.577 174.900 0.305 0.000 1.161 23 G CA 0.648 45.871 45.100 0.205 0.000 1.739 23 G HN 1.211 nan 8.290 nan 0.000 0.619 27 A N 1.352 123.510 122.820 -1.103 0.000 1.897 27 A HA 0.073 4.406 4.320 0.022 0.000 0.215 27 A C 1.758 178.984 177.584 -0.595 0.000 1.181 27 A CA 1.864 53.304 52.037 -0.994 0.000 0.620 27 A CB -1.158 16.989 19.000 -1.422 0.000 0.821 27 A HN 0.149 nan 8.150 nan 0.000 0.443 28 F N 0.041 119.712 119.950 -0.465 0.000 2.146 28 F HA -0.102 4.438 4.527 0.022 0.000 0.298 28 F C 2.959 178.628 175.800 -0.219 0.000 1.096 28 F CA 1.482 59.291 58.000 -0.319 0.000 1.275 28 F CB -0.490 38.322 39.000 -0.314 0.000 1.008 28 F HN 0.260 nan 8.300 nan 0.000 0.480 29 S N -0.034 115.638 115.700 -0.046 0.000 2.382 29 S HA -0.189 4.294 4.470 0.022 0.000 0.228 29 S C 2.271 176.868 174.600 -0.004 0.000 1.027 29 S CA 1.186 59.356 58.200 -0.051 0.000 0.991 29 S CB -0.515 62.628 63.200 -0.096 0.000 0.823 29 S HN 0.292 nan 8.310 nan 0.000 0.469 30 A N 0.961 123.725 122.820 -0.093 0.000 1.873 30 A HA -0.052 4.281 4.320 0.022 0.000 0.215 30 A C 2.493 180.147 177.584 0.116 0.000 1.186 30 A CA 2.295 54.286 52.037 -0.076 0.000 0.616 30 A CB -1.680 17.113 19.000 -0.346 0.000 0.823 30 A HN 0.775 nan 8.150 nan 0.000 0.442 31 T N -2.361 112.170 114.554 -0.038 0.000 2.788 31 T HA -0.006 4.357 4.350 0.022 0.000 0.268 31 T C 1.922 176.650 174.700 0.047 0.000 1.044 31 T CA 1.597 63.686 62.100 -0.019 0.000 1.139 31 T CB -1.023 67.749 68.868 -0.161 0.000 0.867 31 T HN 0.435 nan 8.240 nan 0.000 0.454 32 G N 1.479 110.307 108.800 0.046 0.000 2.446 32 G HA2 0.005 3.978 3.960 0.022 0.000 0.217 32 G HA3 0.005 3.978 3.960 0.022 0.000 0.217 32 G C 1.923 176.892 174.900 0.114 0.000 1.168 32 G CA 0.941 46.086 45.100 0.074 0.000 0.771 32 G HN 0.753 nan 8.290 nan 0.000 0.551 33 A N 0.178 123.097 122.820 0.166 0.000 1.898 33 A HA 0.186 4.519 4.320 0.022 0.000 0.216 33 A C 2.400 180.068 177.584 0.139 0.000 1.181 33 A CA 1.124 53.269 52.037 0.181 0.000 0.620 33 A CB -0.379 18.804 19.000 0.305 0.000 0.819 33 A HN 0.351 nan 8.150 nan 0.000 0.442 34 L N -0.587 120.745 121.223 0.181 0.000 2.056 34 L HA -0.177 4.176 4.340 0.022 0.000 0.207 34 L C 2.567 179.492 176.870 0.092 0.000 1.078 34 L CA 1.624 56.540 54.840 0.127 0.000 0.749 34 L CB -0.444 41.720 42.059 0.174 0.000 0.901 34 L HN 0.523 nan 8.230 nan 0.000 0.433 35 E N -0.545 119.711 120.200 0.092 0.000 2.118 35 E HA -0.204 4.159 4.350 0.022 0.000 0.195 35 E C 2.017 178.672 176.600 0.091 0.000 0.992 35 E CA 1.091 57.539 56.400 0.080 0.000 0.804 35 E CB -0.277 29.462 29.700 0.065 0.000 0.741 35 E HN 0.606 nan 8.360 nan 0.000 0.458 36 G N 0.774 109.637 108.800 0.104 0.000 2.394 36 G HA2 -0.237 3.736 3.960 0.022 0.000 0.215 36 G HA3 -0.237 3.736 3.960 0.022 0.000 0.215 36 G C 1.557 176.510 174.900 0.087 0.000 1.165 36 G CA 0.270 45.459 45.100 0.148 0.000 0.784 36 G HN 0.059 nan 8.290 nan 0.000 0.535 37 Q N -0.282 119.546 119.800 0.047 0.000 2.172 37 Q HA 0.120 4.473 4.340 0.022 0.000 0.200 37 Q C 2.651 178.638 176.000 -0.022 0.000 0.964 37 Q CA 0.560 56.364 55.803 0.001 0.000 0.855 37 Q CB -0.283 28.457 28.738 0.004 0.000 0.918 37 Q HN 0.355 nan 8.270 nan 0.000 0.444 38 M N -0.664 118.942 119.600 0.010 0.000 2.200 38 M HA -0.074 4.419 4.480 0.022 0.000 0.265 38 M C 1.952 178.234 176.300 -0.031 0.000 1.066 38 M CA 0.814 56.115 55.300 0.001 0.000 1.127 38 M CB -0.965 31.658 32.600 0.039 0.000 1.379 38 M HN 0.114 nan 8.290 nan 0.000 0.420 39 F N 1.338 121.180 119.950 -0.180 0.000 2.134 39 F HA -0.196 4.336 4.527 0.009 0.000 0.299 39 F C 2.609 178.197 175.800 -0.353 0.000 1.097 39 F CA 1.765 59.599 58.000 -0.276 0.000 1.264 39 F CB -0.414 38.342 39.000 -0.406 0.000 1.001 39 F HN 0.106 nan 8.300 nan 0.000 0.479 40 R N 0.615 120.829 120.500 -0.478 0.000 2.115 40 R HA -0.164 4.189 4.340 0.022 0.000 0.230 40 R C 2.390 178.509 176.300 -0.302 0.000 1.111 40 R CA 1.684 57.514 56.100 -0.450 0.000 0.976 40 R CB -0.374 29.806 30.300 -0.200 0.000 0.870 40 R HN 0.325 nan 8.270 nan 0.000 0.445 41 K N -0.376 119.898 120.400 -0.209 0.000 2.116 41 K HA -0.058 4.275 4.320 0.022 0.000 0.203 41 K C 1.380 177.889 176.600 -0.152 0.000 1.052 41 K CA 1.679 57.882 56.287 -0.140 0.000 0.952 41 K CB 0.233 32.684 32.500 -0.081 0.000 0.729 41 K HN 0.365 nan 8.250 nan 0.000 0.446 42 T N -4.750 109.693 114.554 -0.185 0.000 2.959 42 T HA 0.234 4.597 4.350 0.022 0.000 0.254 42 T C 1.193 175.759 174.700 -0.223 0.000 1.003 42 T CA 0.565 62.574 62.100 -0.152 0.000 0.950 42 T CB 0.788 69.608 68.868 -0.080 0.000 1.090 42 T HN 0.302 nan 8.240 nan 0.000 0.503 43 G N 1.960 110.496 108.800 -0.441 0.000 2.159 43 G HA2 -0.226 3.747 3.960 0.022 0.000 0.256 43 G HA3 -0.226 3.747 3.960 0.022 0.000 0.256 43 G C 0.025 174.758 174.900 -0.278 0.000 0.977 43 G CA -0.039 44.704 45.100 -0.594 0.000 0.652 43 G HN 0.716 nan 8.290 nan 0.000 0.531 44 R N -0.596 119.862 120.500 -0.069 0.000 2.480 44 R HA 0.584 4.938 4.340 0.022 0.000 0.306 44 R C -0.862 175.614 176.300 0.294 0.000 0.958 44 R CA -0.971 55.222 56.100 0.155 0.000 0.861 44 R CB 1.969 32.309 30.300 0.068 0.000 1.171 44 R HN 0.172 nan 8.270 nan 0.000 0.445 45 L N 4.744 126.161 121.223 0.323 0.000 2.261 45 L HA 0.419 4.773 4.340 0.022 0.000 0.289 45 L C -1.222 175.700 176.870 0.087 0.000 1.059 45 L CA -0.209 54.726 54.840 0.158 0.000 0.816 45 L CB 0.636 42.660 42.059 -0.059 0.000 1.191 45 L HN 0.473 nan 8.230 nan 0.000 0.431 46 I N 3.778 124.395 120.570 0.079 0.000 2.466 46 I HA 0.323 4.506 4.170 0.022 0.000 0.289 46 I C 0.203 176.352 176.117 0.052 0.000 1.026 46 I CA -0.176 61.162 61.300 0.064 0.000 1.078 46 I CB 1.968 40.010 38.000 0.070 0.000 1.249 46 I HN 0.523 nan 8.210 nan 0.000 0.429 47 S N 6.195 121.921 115.700 0.043 0.000 2.516 47 S HA 0.453 4.936 4.470 0.022 0.000 0.282 47 S C -0.132 174.484 174.600 0.026 0.000 1.286 47 S CA -0.260 57.959 58.200 0.032 0.000 1.066 47 S CB -0.017 63.202 63.200 0.032 0.000 0.884 47 S HN 0.409 nan 8.310 nan 0.000 0.491 48 L N 3.558 124.784 121.223 0.004 0.000 2.375 48 L HA 0.448 4.801 4.340 0.022 0.000 0.268 48 L C 0.704 177.530 176.870 -0.073 0.000 1.058 48 L CA -0.730 54.106 54.840 -0.007 0.000 0.803 48 L CB 1.343 43.404 42.059 0.003 0.000 1.212 48 L HN 0.536 nan 8.230 nan 0.000 0.451 49 S N 0.112 115.773 115.700 -0.065 0.000 2.405 49 S HA 0.099 4.582 4.470 0.022 0.000 0.291 49 S C 0.689 175.109 174.600 -0.299 0.000 1.137 49 S CA -0.532 57.584 58.200 -0.141 0.000 1.061 49 S CB 0.411 63.553 63.200 -0.097 0.000 1.001 49 S HN 0.598 nan 8.310 nan 0.000 0.507 50 E N 3.244 123.178 120.200 -0.444 0.000 2.152 50 E HA -0.086 4.277 4.350 0.022 0.000 0.192 50 E C 1.884 178.233 176.600 -0.418 0.000 0.983 50 E CA 0.770 56.777 56.400 -0.656 0.000 0.818 50 E CB -0.122 28.743 29.700 -1.392 0.000 0.758 50 E HN 0.690 nan 8.360 nan 0.000 0.467 51 Q N 0.750 120.415 119.800 -0.224 0.000 2.124 51 Q HA -0.152 4.201 4.340 0.022 0.000 0.202 51 Q C 1.734 177.402 176.000 -0.552 0.000 0.977 51 Q CA 1.809 57.502 55.803 -0.184 0.000 0.850 51 Q CB -0.318 28.426 28.738 0.010 0.000 0.901 51 Q HN 0.406 nan 8.270 nan 0.000 0.429 52 N N -1.239 116.898 118.700 -0.939 0.000 2.069 52 N HA -0.167 4.586 4.740 0.022 0.000 0.191 52 N C 1.561 176.794 175.510 -0.462 0.000 1.031 52 N CA 1.202 53.664 53.050 -0.980 0.000 0.852 52 N CB -0.065 38.081 38.487 -0.568 0.000 1.018 52 N HN 0.269 nan 8.380 nan 0.000 0.423 53 L N 0.192 121.185 121.223 -0.383 0.000 2.027 53 L HA -0.123 4.230 4.340 0.022 0.000 0.206 53 L C 2.365 179.147 176.870 -0.146 0.000 1.074 53 L CA 0.685 55.328 54.840 -0.330 0.000 0.745 53 L CB -0.456 41.456 42.059 -0.245 0.000 0.898 53 L HN 0.105 nan 8.230 nan 0.000 0.433 54 V N 0.001 119.833 119.914 -0.136 0.000 2.332 54 V HA -0.292 3.841 4.120 0.022 0.000 0.248 54 V C 1.934 178.057 176.094 0.048 0.000 1.055 54 V CA 1.974 64.308 62.300 0.057 0.000 1.038 54 V CB -0.516 31.313 31.823 0.010 0.000 0.651 54 V HN 0.469 nan 8.190 nan 0.000 0.450 55 D N -1.216 119.165 120.400 -0.032 0.000 2.249 55 D HA -0.027 4.626 4.640 0.022 0.000 0.205 55 D C 1.781 178.073 176.300 -0.013 0.000 0.962 55 D CA 1.204 55.218 54.000 0.023 0.000 0.860 55 D CB -0.002 40.871 40.800 0.122 0.000 0.955 55 D HN 0.517 nan 8.370 nan 0.000 0.505 56 c N 0.194 118.706 118.600 -0.147 0.000 3.188 56 c HA 0.118 4.701 4.570 0.022 0.000 0.315 56 c C 2.058 175.922 174.090 -0.377 0.000 1.285 56 c CA -0.138 56.072 56.329 -0.199 0.000 1.729 56 c CB -0.491 41.928 42.510 -0.153 0.000 2.257 56 c HN 0.247 nan 8.230 nan 0.000 0.645 57 S N 1.140 116.539 115.700 -0.501 0.000 2.803 57 S HA 0.164 4.647 4.470 0.022 0.000 0.228 57 S C 1.552 176.059 174.600 -0.155 0.000 0.953 57 S CA 0.687 58.670 58.200 -0.363 0.000 0.983 57 S CB -0.452 62.571 63.200 -0.296 0.000 0.784 57 S HN 0.583 nan 8.310 nan 0.000 0.498 58 G N 3.070 111.805 108.800 -0.109 0.000 2.440 58 G HA2 -0.104 3.869 3.960 0.022 0.000 0.218 58 G HA3 -0.104 3.869 3.960 0.022 0.000 0.218 58 G C -0.682 174.158 174.900 -0.101 0.000 1.154 58 G CA 0.626 45.671 45.100 -0.091 0.000 0.767 58 G HN 0.533 nan 8.290 nan 0.000 0.552 59 P HA -0.064 nan 4.420 nan 0.000 0.218 59 P C 1.574 178.790 177.300 -0.139 0.000 1.148 59 P CA 1.030 64.090 63.100 -0.068 0.000 0.822 59 P CB 0.045 31.739 31.700 -0.009 0.000 0.784 60 Q N -1.800 117.904 119.800 -0.159 0.000 2.488 60 Q HA 0.200 4.553 4.340 0.022 0.000 0.211 60 Q C 1.472 177.031 176.000 -0.736 0.000 0.967 60 Q CA 1.221 56.836 55.803 -0.314 0.000 0.926 60 Q CB -0.617 28.028 28.738 -0.155 0.000 0.992 60 Q HN 0.285 nan 8.270 nan 0.000 0.506 61 G N -1.094 107.405 108.800 -0.502 0.000 2.205 61 G HA2 -0.173 3.800 3.960 0.022 0.000 0.180 61 G HA3 -0.173 3.800 3.960 0.022 0.000 0.180 61 G C -0.072 174.743 174.900 -0.141 0.000 1.004 61 G CA -0.478 44.334 45.100 -0.481 0.000 0.670 61 G HN 0.203 nan 8.290 nan 0.000 0.496 62 N N 0.979 119.546 118.700 -0.222 0.000 2.483 62 N HA 0.437 5.190 4.740 0.022 0.000 0.269 62 N C 0.157 175.502 175.510 -0.274 0.000 1.209 62 N CA 0.070 52.868 53.050 -0.420 0.000 0.969 62 N CB 0.807 38.794 38.487 -0.834 0.000 1.173 62 N HN 0.201 nan 8.380 nan 0.000 0.475 63 E N 0.686 120.723 120.200 -0.273 0.000 2.939 63 E HA 0.219 4.582 4.350 0.022 0.000 0.215 63 E C 1.069 177.694 176.600 0.043 0.000 1.025 63 E CA -0.461 55.886 56.400 -0.089 0.000 1.259 63 E CB -0.072 29.583 29.700 -0.075 0.000 1.228 63 E HN 0.840 nan 8.360 nan 0.000 0.443 64 G N 1.157 110.047 108.800 0.150 0.000 2.651 64 G HA2 -0.421 3.552 3.960 0.022 0.000 0.315 64 G HA3 -0.421 3.552 3.960 0.022 0.000 0.315 64 G C 1.180 176.300 174.900 0.366 0.000 1.258 64 G CA 0.523 45.795 45.100 0.287 0.000 1.002 64 G HN 0.476 nan 8.290 nan 0.000 0.551 65 c N 1.572 120.304 118.600 0.220 0.000 2.539 65 c HA 0.169 4.752 4.570 0.022 0.000 0.271 65 c C 2.179 176.372 174.090 0.171 0.000 1.412 65 c CA 0.762 57.211 56.329 0.200 0.000 1.729 65 c CB -1.437 41.143 42.510 0.116 0.000 1.739 65 c HN 0.559 nan 8.230 nan 0.000 0.570 66 N N 0.713 119.498 118.700 0.142 0.000 2.336 66 N HA 0.248 5.001 4.740 0.022 0.000 0.189 66 N C 0.783 176.338 175.510 0.074 0.000 1.113 66 N CA 0.874 53.973 53.050 0.082 0.000 0.858 66 N CB 0.600 39.109 38.487 0.036 0.000 0.970 66 N HN 0.638 nan 8.380 nan 0.000 0.471 67 G N -1.218 107.673 108.800 0.151 0.000 2.392 67 G HA2 0.343 4.316 3.960 0.022 0.000 0.677 67 G HA3 0.343 4.316 3.960 0.022 0.000 0.677 67 G C -0.589 174.045 174.900 -0.444 0.000 1.334 67 G CA -0.546 44.580 45.100 0.043 0.000 0.961 67 G HN 0.462 nan 8.290 nan 0.000 0.616 68 G N -1.582 106.734 108.800 -0.806 0.000 2.341 68 G HA2 0.669 4.642 3.960 0.022 0.000 0.299 68 G HA3 0.669 4.642 3.960 0.022 0.000 0.299 68 G C -1.753 172.662 174.900 -0.809 0.000 1.274 68 G CA -0.288 43.997 45.100 -1.358 0.000 0.853 68 G HN 1.327 nan 8.290 nan 0.000 0.493 69 L N 0.150 120.932 121.223 -0.735 0.000 2.401 69 L HA 0.393 4.746 4.340 0.022 0.000 0.266 69 L C 1.073 177.762 176.870 -0.301 0.000 0.991 69 L CA -0.997 53.539 54.840 -0.507 0.000 0.818 69 L CB 2.253 43.749 42.059 -0.939 0.000 1.321 69 L HN 0.591 nan 8.230 nan 0.000 0.413 70 M N 0.396 119.826 119.600 -0.284 0.000 2.117 70 M HA -0.150 4.343 4.480 0.022 0.000 0.262 70 M C 1.321 177.096 176.300 -0.875 0.000 1.065 70 M CA 1.678 56.670 55.300 -0.513 0.000 1.114 70 M CB -0.411 31.939 32.600 -0.417 0.000 1.361 70 M HN 0.558 nan 8.290 nan 0.000 0.408 71 D N -1.018 119.013 120.400 -0.616 0.000 2.117 71 D HA -0.163 4.490 4.640 0.022 0.000 0.197 71 D C 1.966 178.036 176.300 -0.384 0.000 0.987 71 D CA 1.267 54.822 54.000 -0.740 0.000 0.829 71 D CB -0.290 39.923 40.800 -0.978 0.000 0.961 71 D HN 0.313 nan 8.370 nan 0.000 0.460 72 Y N 1.018 121.087 120.300 -0.386 0.000 2.224 72 Y HA -0.044 4.519 4.550 0.021 0.000 0.289 72 Y C 2.420 178.248 175.900 -0.120 0.000 1.146 72 Y CA 0.378 58.340 58.100 -0.229 0.000 1.182 72 Y CB -1.070 37.217 38.460 -0.289 0.000 0.983 72 Y HN -0.079 nan 8.280 nan 0.000 0.524 73 A N -0.177 122.634 122.820 -0.014 0.000 1.873 73 A HA -0.141 4.192 4.320 0.022 0.000 0.215 73 A C 2.003 179.664 177.584 0.128 0.000 1.186 73 A CA 1.373 53.444 52.037 0.056 0.000 0.616 73 A CB -1.228 17.746 19.000 -0.043 0.000 0.823 73 A HN 0.271 nan 8.150 nan 0.000 0.442 74 F N 0.040 120.058 119.950 0.113 0.000 2.161 74 F HA -0.177 4.362 4.527 0.021 0.000 0.300 74 F C 2.513 178.421 175.800 0.180 0.000 1.089 74 F CA 1.557 59.637 58.000 0.134 0.000 1.282 74 F CB -1.065 38.014 39.000 0.132 0.000 1.010 74 F HN 0.290 nan 8.300 nan 0.000 0.485 75 Q N -0.428 119.589 119.800 0.361 0.000 2.119 75 Q HA -0.224 4.129 4.340 0.022 0.000 0.201 75 Q C 2.152 178.254 176.000 0.171 0.000 0.972 75 Q CA 1.553 57.533 55.803 0.295 0.000 0.847 75 Q CB -0.873 28.032 28.738 0.278 0.000 0.903 75 Q HN 0.537 nan 8.270 nan 0.000 0.433 76 Y N -0.455 119.884 120.300 0.065 0.000 2.145 76 Y HA -0.188 4.375 4.550 0.021 0.000 0.286 76 Y C 1.823 177.722 175.900 -0.002 0.000 1.145 76 Y CA 1.815 59.920 58.100 0.008 0.000 1.148 76 Y CB -0.446 38.013 38.460 -0.003 0.000 0.981 76 Y HN -0.021 nan 8.280 nan 0.000 0.507 77 V N 1.330 121.191 119.914 -0.088 0.000 2.392 77 V HA -0.363 3.770 4.120 0.022 0.000 0.249 77 V C 2.491 178.476 176.094 -0.181 0.000 1.059 77 V CA 2.367 64.554 62.300 -0.188 0.000 1.051 77 V CB -0.964 30.913 31.823 0.090 0.000 0.658 77 V HN 0.584 nan 8.190 nan 0.000 0.455 78 Q N -0.184 119.584 119.800 -0.054 0.000 2.046 78 Q HA -0.230 4.123 4.340 0.022 0.000 0.200 78 Q C 1.965 177.904 176.000 -0.101 0.000 0.975 78 Q CA 1.987 57.765 55.803 -0.041 0.000 0.836 78 Q CB -0.130 28.626 28.738 0.030 0.000 0.896 78 Q HN 0.627 nan 8.270 nan 0.000 0.428 79 D N 0.287 120.611 120.400 -0.127 0.000 2.117 79 D HA -0.150 4.503 4.640 0.022 0.000 0.197 79 D C 1.529 177.696 176.300 -0.220 0.000 0.987 79 D CA 1.263 55.181 54.000 -0.137 0.000 0.829 79 D CB -0.433 40.304 40.800 -0.105 0.000 0.961 79 D HN 0.308 nan 8.370 nan 0.000 0.460 80 N N -0.086 118.353 118.700 -0.435 0.000 2.459 80 N HA -0.059 4.694 4.740 0.022 0.000 0.181 80 N C 1.081 176.393 175.510 -0.330 0.000 1.046 80 N CA 1.293 54.022 53.050 -0.535 0.000 0.904 80 N CB 0.060 37.847 38.487 -1.166 0.000 0.964 80 N HN 0.179 nan 8.380 nan 0.000 0.444 81 G N -1.833 106.831 108.800 -0.228 0.000 2.153 81 G HA2 -0.077 3.896 3.960 0.022 0.000 0.252 81 G HA3 -0.077 3.896 3.960 0.022 0.000 0.252 81 G C 0.328 175.196 174.900 -0.053 0.000 0.994 81 G CA 0.559 45.599 45.100 -0.100 0.000 0.698 81 G HN 0.875 nan 8.290 nan 0.000 0.521 82 G N -1.939 106.785 108.800 -0.127 0.000 2.316 82 G HA2 0.612 4.585 3.960 0.022 0.000 0.296 82 G HA3 0.612 4.585 3.960 0.022 0.000 0.296 82 G C -1.916 172.967 174.900 -0.027 0.000 1.399 82 G CA 0.011 45.118 45.100 0.012 0.000 0.833 82 G HN 1.561 nan 8.290 nan 0.000 0.565 83 L N 0.378 121.709 121.223 0.180 0.000 2.526 83 L HA 0.610 4.963 4.340 0.022 0.000 0.263 83 L C -1.162 175.897 176.870 0.316 0.000 0.943 83 L CA -0.720 54.261 54.840 0.235 0.000 0.859 83 L CB 2.103 44.253 42.059 0.152 0.000 1.313 83 L HN 0.585 nan 8.230 nan 0.000 0.406 84 D N 1.828 122.468 120.400 0.400 0.000 2.362 84 D HA 0.291 4.944 4.640 0.022 0.000 0.242 84 D C 0.047 176.472 176.300 0.209 0.000 1.132 84 D CA 0.223 54.429 54.000 0.343 0.000 0.907 84 D CB 1.365 42.443 40.800 0.465 0.000 1.195 84 D HN 0.666 nan 8.370 nan 0.000 0.429 85 S N 0.377 116.186 115.700 0.181 0.000 2.593 85 S HA 0.005 4.488 4.470 0.022 0.000 0.269 85 S C 1.149 175.807 174.600 0.096 0.000 1.334 85 S CA -0.496 57.773 58.200 0.115 0.000 1.015 85 S CB 1.582 64.841 63.200 0.098 0.000 0.912 85 S HN 0.460 nan 8.310 nan 0.000 0.541 86 E N 0.911 121.146 120.200 0.058 0.000 2.085 86 E HA -0.229 4.134 4.350 0.022 0.000 0.194 86 E C 1.918 178.557 176.600 0.065 0.000 0.994 86 E CA 1.921 58.351 56.400 0.050 0.000 0.801 86 E CB -0.324 29.392 29.700 0.028 0.000 0.743 86 E HN 0.895 nan 8.360 nan 0.000 0.453 87 E N -0.273 119.953 120.200 0.042 0.000 2.110 87 E HA -0.201 4.162 4.350 0.022 0.000 0.193 87 E C 1.850 178.431 176.600 -0.032 0.000 0.988 87 E CA 1.653 58.061 56.400 0.014 0.000 0.804 87 E CB -0.181 29.522 29.700 0.005 0.000 0.745 87 E HN 0.359 nan 8.360 nan 0.000 0.458 88 S N -0.946 114.722 115.700 -0.053 0.000 2.425 88 S HA -0.109 4.374 4.470 0.022 0.000 0.225 88 S C 0.776 175.335 174.600 -0.067 0.000 1.024 88 S CA 0.122 58.201 58.200 -0.202 0.000 0.951 88 S CB -0.047 62.949 63.200 -0.341 0.000 0.796 88 S HN 0.356 nan 8.310 nan 0.000 0.498 89 Y N 3.370 123.641 120.300 -0.048 0.000 2.747 89 Y HA 0.554 5.115 4.550 0.019 0.000 0.362 89 Y C -2.968 172.945 175.900 0.022 0.000 1.026 89 Y CA -3.567 54.534 58.100 0.002 0.000 1.135 89 Y CB 0.258 38.752 38.460 0.057 0.000 1.175 89 Y HN 0.132 nan 8.280 nan 0.000 0.643 90 P HA -0.132 nan 4.420 nan 0.000 0.269 90 P C -1.032 176.411 177.300 0.240 0.000 1.205 90 P CA 0.493 63.702 63.100 0.181 0.000 0.780 90 P CB 0.462 32.223 31.700 0.102 0.000 0.858 91 Y N 1.543 121.887 120.300 0.074 0.000 2.336 91 Y HA 0.145 4.708 4.550 0.022 0.000 0.335 91 Y C 1.155 177.101 175.900 0.076 0.000 1.046 91 Y CA 0.204 58.342 58.100 0.064 0.000 1.198 91 Y CB 0.730 39.244 38.460 0.089 0.000 1.182 91 Y HN 0.457 nan 8.280 nan 0.000 0.502 92 E N 4.119 124.018 120.200 -0.502 0.000 2.511 92 E HA 0.281 4.645 4.350 0.022 0.000 0.209 92 E C 0.748 177.006 176.600 -0.569 0.000 0.986 92 E CA 0.383 56.551 56.400 -0.386 0.000 0.974 92 E CB 0.412 30.010 29.700 -0.170 0.000 1.030 92 E HN 0.843 nan 8.360 nan 0.000 0.490 93 A N 1.388 123.477 122.820 -1.219 0.000 2.832 93 A HA -0.192 4.141 4.320 0.022 0.000 0.280 93 A C 0.419 177.861 177.584 -0.237 0.000 1.464 93 A CA 1.560 53.187 52.037 -0.684 0.000 0.804 93 A CB -2.097 16.730 19.000 -0.288 0.000 1.020 93 A HN 0.243 nan 8.150 nan 0.000 0.563 94 T N -1.384 113.046 114.554 -0.206 0.000 3.159 94 T HA 0.425 4.788 4.350 0.022 0.000 0.343 94 T C -0.889 173.789 174.700 -0.036 0.000 1.364 94 T CA 0.191 62.246 62.100 -0.075 0.000 1.102 94 T CB 1.246 70.075 68.868 -0.065 0.000 1.263 94 T HN 0.672 nan 8.240 nan 0.000 0.477 95 E N 2.845 123.051 120.200 0.011 0.000 2.376 95 E HA 0.260 4.623 4.350 0.022 0.000 0.266 95 E C -0.128 176.490 176.600 0.029 0.000 1.009 95 E CA 0.040 56.461 56.400 0.034 0.000 0.902 95 E CB 0.484 30.214 29.700 0.051 0.000 0.972 95 E HN 0.488 nan 8.360 nan 0.000 0.439 96 E N 1.607 121.837 120.200 0.048 0.000 2.440 96 E HA 0.206 4.569 4.350 0.022 0.000 0.263 96 E C -0.677 175.967 176.600 0.072 0.000 0.938 96 E CA -0.768 55.664 56.400 0.054 0.000 0.831 96 E CB 1.063 30.799 29.700 0.062 0.000 1.456 96 E HN 0.568 nan 8.360 nan 0.000 0.427 97 S N -0.625 115.116 115.700 0.067 0.000 2.572 97 S HA 0.049 4.532 4.470 0.022 0.000 0.279 97 S C 0.560 175.235 174.600 0.124 0.000 1.341 97 S CA -0.801 57.444 58.200 0.075 0.000 1.043 97 S CB 0.453 63.685 63.200 0.054 0.000 0.887 97 S HN 0.603 nan 8.310 nan 0.000 0.516 98 c N 4.006 122.688 118.600 0.136 0.000 2.648 98 c HA 0.278 4.861 4.570 0.022 0.000 0.406 98 c C 0.983 175.208 174.090 0.224 0.000 1.406 98 c CA -0.269 56.187 56.329 0.211 0.000 1.610 98 c CB -1.695 40.926 42.510 0.184 0.000 2.451 98 c HN 0.977 nan 8.230 nan 0.000 0.608 99 K N 4.863 125.437 120.400 0.290 0.000 2.593 99 K HA 0.063 4.396 4.320 0.022 0.000 0.208 99 K C -0.224 176.471 176.600 0.159 0.000 1.051 99 K CA -0.357 55.976 56.287 0.076 0.000 1.111 99 K CB 0.189 32.550 32.500 -0.231 0.000 0.849 99 K HN 0.791 nan 8.250 nan 0.000 0.479 100 Y N 2.446 122.939 120.300 0.322 0.000 2.810 100 Y HA -0.074 4.488 4.550 0.020 0.000 0.332 100 Y C -0.164 175.856 175.900 0.201 0.000 1.243 100 Y CA 0.163 58.474 58.100 0.351 0.000 1.537 100 Y CB 0.249 38.905 38.460 0.326 0.000 1.265 100 Y HN 0.077 nan 8.280 nan 0.000 0.572 101 N N 8.539 126.875 118.700 -0.606 0.000 2.491 101 N HA 0.270 5.023 4.740 0.022 0.000 0.274 101 N C -2.190 172.818 175.510 -0.838 0.000 1.023 101 N CA -2.208 50.513 53.050 -0.549 0.000 0.902 101 N CB 2.053 40.486 38.487 -0.091 0.000 1.267 101 N HN 0.377 nan 8.380 nan 0.000 0.503 102 P HA -0.193 nan 4.420 nan 0.000 0.217 102 P C 1.030 178.185 177.300 -0.242 0.000 1.148 102 P CA 1.148 64.025 63.100 -0.372 0.000 0.828 102 P CB 0.634 32.263 31.700 -0.119 0.000 0.783 103 K N -0.618 119.563 120.400 -0.365 0.000 2.211 103 K HA -0.156 4.177 4.320 0.022 0.000 0.204 103 K C 1.055 177.380 176.600 -0.458 0.000 1.047 103 K CA 1.215 57.231 56.287 -0.452 0.000 0.935 103 K CB -0.325 31.773 32.500 -0.670 0.000 0.728 103 K HN 0.130 nan 8.250 nan 0.000 0.452 104 Y N 0.046 120.309 120.300 -0.062 0.000 2.524 104 Y HA 0.239 4.798 4.550 0.016 0.000 0.266 104 Y C 0.427 176.359 175.900 0.052 0.000 1.180 104 Y CA -0.510 57.588 58.100 -0.003 0.000 1.244 104 Y CB 0.301 38.762 38.460 0.001 0.000 1.125 104 Y HN -0.108 nan 8.280 nan 0.000 0.524 105 S N 0.931 116.721 115.700 0.150 0.000 2.531 105 S HA 0.288 4.771 4.470 0.022 0.000 0.279 105 S C 0.911 175.601 174.600 0.150 0.000 1.305 105 S CA -0.089 58.235 58.200 0.208 0.000 1.058 105 S CB 0.591 63.933 63.200 0.236 0.000 0.899 105 S HN 0.286 nan 8.310 nan 0.000 0.493 106 V N 1.946 121.948 119.914 0.147 0.000 3.330 106 V HA 0.774 4.907 4.120 0.022 0.000 0.309 106 V C 0.172 176.320 176.094 0.089 0.000 1.481 106 V CA 0.242 62.606 62.300 0.106 0.000 1.068 106 V CB -0.615 31.271 31.823 0.104 0.000 0.935 106 V HN 0.919 nan 8.190 nan 0.000 0.453 107 A N 0.348 123.227 122.820 0.099 0.000 2.609 107 A HA 0.831 5.164 4.320 0.022 0.000 0.291 107 A C -1.076 176.551 177.584 0.072 0.000 1.096 107 A CA -0.418 51.667 52.037 0.079 0.000 0.684 107 A CB 2.044 21.095 19.000 0.085 0.000 1.282 107 A HN 0.388 nan 8.150 nan 0.000 0.412 108 N N -0.846 117.886 118.700 0.053 0.000 3.116 108 N HA 0.561 5.314 4.740 0.022 0.000 0.244 108 N C -2.501 173.029 175.510 0.034 0.000 1.485 108 N CA -0.226 52.847 53.050 0.037 0.000 0.884 108 N CB 2.025 40.525 38.487 0.022 0.000 1.415 108 N HN 0.878 nan 8.380 nan 0.000 0.524 109 D N -1.457 118.960 120.400 0.028 0.000 2.654 109 D HA 0.234 4.887 4.640 0.022 0.000 0.231 109 D C -1.330 174.976 176.300 0.011 0.000 1.239 109 D CA -0.376 53.636 54.000 0.020 0.000 0.790 109 D CB 1.463 42.285 40.800 0.035 0.000 1.480 109 D HN 0.226 nan 8.370 nan 0.000 0.442 110 T N 0.603 115.151 114.554 -0.010 0.000 3.242 110 T HA 0.667 5.030 4.350 0.022 0.000 0.253 110 T C 0.584 175.256 174.700 -0.047 0.000 0.946 110 T CA 0.136 62.221 62.100 -0.025 0.000 0.944 110 T CB -0.389 68.457 68.868 -0.036 0.000 1.122 110 T HN 0.971 nan 8.240 nan 0.000 0.546 111 G N 1.968 110.769 108.800 0.001 0.000 2.378 111 G HA2 0.175 4.148 3.960 0.022 0.000 0.198 111 G HA3 0.175 4.148 3.960 0.022 0.000 0.198 111 G C -1.163 173.751 174.900 0.024 0.000 1.223 111 G CA -0.470 44.618 45.100 -0.019 0.000 1.088 111 G HN 0.591 nan 8.290 nan 0.000 0.530 112 F N -2.702 117.178 119.950 -0.116 0.000 2.745 112 F HA 0.843 5.382 4.527 0.020 0.000 0.316 112 F C -0.660 174.959 175.800 -0.302 0.000 1.155 112 F CA -1.492 56.358 58.000 -0.250 0.000 0.937 112 F CB 1.490 40.456 39.000 -0.057 0.000 1.361 112 F HN 0.709 nan 8.300 nan 0.000 0.472 113 V N 1.333 121.057 119.914 -0.317 0.000 2.483 113 V HA 0.326 4.459 4.120 0.022 0.000 0.297 113 V C -1.307 174.718 176.094 -0.115 0.000 1.027 113 V CA -0.716 61.351 62.300 -0.388 0.000 0.855 113 V CB 1.535 32.868 31.823 -0.816 0.000 0.995 113 V HN 0.710 nan 8.190 nan 0.000 0.424 114 D N 5.050 125.482 120.400 0.053 0.000 2.313 114 D HA 0.427 5.080 4.640 0.022 0.000 0.239 114 D C 0.055 176.394 176.300 0.064 0.000 1.142 114 D CA 0.012 54.075 54.000 0.105 0.000 0.847 114 D CB 1.922 42.808 40.800 0.143 0.000 1.082 114 D HN 0.371 nan 8.370 nan 0.000 0.480 115 I N 3.355 123.978 120.570 0.088 0.000 2.575 115 I HA 0.095 4.278 4.170 0.022 0.000 0.285 115 I C -1.861 174.293 176.117 0.061 0.000 1.085 115 I CA -1.641 59.716 61.300 0.096 0.000 1.403 115 I CB 0.253 38.328 38.000 0.126 0.000 1.409 115 I HN 0.026 nan 8.210 nan 0.000 0.557 116 P HA -0.013 nan 4.420 nan 0.000 0.264 116 P C -0.772 176.550 177.300 0.036 0.000 1.183 116 P CA -0.100 63.025 63.100 0.042 0.000 0.763 116 P CB 0.264 31.990 31.700 0.044 0.000 0.807 117 K N 2.622 123.038 120.400 0.026 0.000 2.978 117 K HA 0.017 4.350 4.320 0.022 0.000 0.261 117 K C 0.069 176.686 176.600 0.028 0.000 1.181 117 K CA 0.274 56.572 56.287 0.018 0.000 1.164 117 K CB -0.423 32.084 32.500 0.012 0.000 1.331 117 K HN 0.425 nan 8.250 nan 0.000 0.266 118 Q N -0.167 119.657 119.800 0.039 0.000 2.359 118 Q HA 0.148 4.501 4.340 0.022 0.000 0.274 118 Q C 0.141 176.193 176.000 0.086 0.000 1.074 118 Q CA -0.456 55.383 55.803 0.059 0.000 0.810 118 Q CB 1.877 30.649 28.738 0.056 0.000 1.342 118 Q HN 0.165 nan 8.270 nan 0.000 0.427 119 E N 1.052 121.334 120.200 0.137 0.000 2.150 119 E HA -0.181 4.182 4.350 0.022 0.000 0.193 119 E C 0.650 177.405 176.600 0.257 0.000 0.985 119 E CA 0.957 57.520 56.400 0.272 0.000 0.814 119 E CB 0.291 30.209 29.700 0.364 0.000 0.752 119 E HN 0.408 nan 8.360 nan 0.000 0.466 120 K N 0.514 120.995 120.400 0.134 0.000 2.057 120 K HA -0.091 4.242 4.320 0.022 0.000 0.206 120 K C 2.197 178.855 176.600 0.096 0.000 1.050 120 K CA 1.090 57.427 56.287 0.083 0.000 0.935 120 K CB -0.099 32.428 32.500 0.045 0.000 0.715 120 K HN 0.021 nan 8.250 nan 0.000 0.439 121 A N 1.432 124.307 122.820 0.092 0.000 1.933 121 A HA -0.144 4.190 4.320 0.022 0.000 0.218 121 A C 2.097 179.745 177.584 0.108 0.000 1.175 121 A CA 1.090 53.179 52.037 0.088 0.000 0.628 121 A CB -0.475 18.568 19.000 0.073 0.000 0.814 121 A HN 0.232 nan 8.150 nan 0.000 0.444 122 L N -0.627 120.659 121.223 0.106 0.000 2.046 122 L HA -0.126 4.227 4.340 0.022 0.000 0.208 122 L C 2.455 179.452 176.870 0.212 0.000 1.077 122 L CA 2.536 57.414 54.840 0.064 0.000 0.747 122 L CB -0.518 41.435 42.059 -0.175 0.000 0.896 122 L HN 0.543 nan 8.230 nan 0.000 0.432 123 M N -0.767 119.045 119.600 0.353 0.000 2.065 123 M HA -0.282 4.212 4.480 0.022 0.000 0.259 123 M C 2.236 178.659 176.300 0.205 0.000 1.069 123 M CA 1.986 57.431 55.300 0.241 0.000 1.110 123 M CB -0.198 32.336 32.600 -0.110 0.000 1.328 123 M HN 0.185 nan 8.290 nan 0.000 0.405 124 K N 0.184 120.670 120.400 0.143 0.000 2.063 124 K HA -0.164 4.169 4.320 0.022 0.000 0.208 124 K C 2.014 178.706 176.600 0.153 0.000 1.048 124 K CA 1.519 57.887 56.287 0.136 0.000 0.928 124 K CB -0.371 32.187 32.500 0.097 0.000 0.713 124 K HN 0.503 nan 8.250 nan 0.000 0.442 125 A N 1.083 123.989 122.820 0.143 0.000 1.858 125 A HA -0.135 4.198 4.320 0.022 0.000 0.216 125 A C 2.405 180.061 177.584 0.119 0.000 1.190 125 A CA 1.543 53.635 52.037 0.091 0.000 0.617 125 A CB -0.768 18.290 19.000 0.096 0.000 0.827 125 A HN 0.070 nan 8.150 nan 0.000 0.443 126 V N 0.004 120.068 119.914 0.250 0.000 2.287 126 V HA -0.295 3.838 4.120 0.022 0.000 0.248 126 V C 3.060 179.466 176.094 0.519 0.000 1.053 126 V CA 2.125 64.666 62.300 0.402 0.000 1.027 126 V CB -1.333 30.830 31.823 0.567 0.000 0.646 126 V HN 0.633 nan 8.190 nan 0.000 0.447 127 A N 0.509 123.583 122.820 0.425 0.000 1.902 127 A HA -0.216 4.117 4.320 0.022 0.000 0.217 127 A C 2.428 180.223 177.584 0.353 0.000 1.181 127 A CA 2.637 54.876 52.037 0.336 0.000 0.623 127 A CB -0.761 18.401 19.000 0.270 0.000 0.818 127 A HN 0.657 nan 8.150 nan 0.000 0.443 128 T N -4.501 110.197 114.554 0.239 0.000 3.040 128 T HA 0.181 4.544 4.350 0.022 0.000 0.252 128 T C 1.508 176.235 174.700 0.045 0.000 1.064 128 T CA 1.006 63.199 62.100 0.154 0.000 1.110 128 T CB 0.112 69.034 68.868 0.090 0.000 0.921 128 T HN 0.041 nan 8.240 nan 0.000 0.480 129 V N 0.835 120.713 119.914 -0.061 0.000 2.521 129 V HA 0.603 4.736 4.120 0.022 0.000 0.239 129 V C 1.643 177.483 176.094 -0.424 0.000 1.053 129 V CA 1.036 63.160 62.300 -0.294 0.000 1.073 129 V CB -0.366 31.074 31.823 -0.638 0.000 0.746 129 V HN 0.952 nan 8.190 nan 0.000 0.476 130 G N -0.416 108.101 108.800 -0.471 0.000 2.270 130 G HA2 0.041 4.014 3.960 0.022 0.000 0.268 130 G HA3 0.041 4.014 3.960 0.022 0.000 0.268 130 G C -3.235 171.419 174.900 -0.411 0.000 1.312 130 G CA -0.746 43.694 45.100 -1.099 0.000 1.050 130 G HN 0.133 nan 8.290 nan 0.000 0.474 131 P HA 0.385 nan 4.420 nan 0.000 0.264 131 P C -0.238 177.093 177.300 0.051 0.000 1.183 131 P CA 0.143 63.275 63.100 0.053 0.000 0.763 131 P CB 0.360 32.119 31.700 0.098 0.000 0.807 132 I N 1.738 122.370 120.570 0.103 0.000 2.465 132 I HA 0.186 4.369 4.170 0.022 0.000 0.291 132 I C 0.386 176.566 176.117 0.105 0.000 1.014 132 I CA -0.591 60.774 61.300 0.108 0.000 1.093 132 I CB 1.396 39.449 38.000 0.088 0.000 1.267 132 I HN 0.163 nan 8.210 nan 0.000 0.431 133 S N 5.239 121.035 115.700 0.161 0.000 2.510 133 S HA 0.465 4.949 4.470 0.022 0.000 0.279 133 S C 0.105 174.725 174.600 0.033 0.000 1.284 133 S CA -0.467 57.804 58.200 0.119 0.000 1.059 133 S CB 0.698 64.038 63.200 0.234 0.000 0.901 133 S HN 0.512 nan 8.310 nan 0.000 0.491 134 V N 0.253 120.138 119.914 -0.049 0.000 3.078 134 V HA 1.027 5.160 4.120 0.022 0.000 0.311 134 V C -0.592 175.416 176.094 -0.143 0.000 1.138 134 V CA -1.271 60.968 62.300 -0.102 0.000 1.007 134 V CB 1.662 33.391 31.823 -0.157 0.000 1.045 134 V HN 0.867 nan 8.190 nan 0.000 0.432 135 A N 3.261 125.995 122.820 -0.143 0.000 2.355 135 A HA 0.998 5.331 4.320 0.022 0.000 0.317 135 A C -0.693 176.798 177.584 -0.155 0.000 1.094 135 A CA -0.550 51.393 52.037 -0.157 0.000 0.764 135 A CB 1.163 20.087 19.000 -0.127 0.000 1.230 135 A HN 1.915 nan 8.150 nan 0.000 0.448 136 I N -1.416 119.048 120.570 -0.177 0.000 3.145 136 I HA 0.641 4.824 4.170 0.022 0.000 0.313 136 I C -0.695 175.312 176.117 -0.182 0.000 1.122 136 I CA -0.881 60.312 61.300 -0.178 0.000 0.987 136 I CB 1.831 39.708 38.000 -0.205 0.000 1.236 136 I HN 0.399 nan 8.210 nan 0.000 0.453 137 D N 2.537 122.834 120.400 -0.170 0.000 2.365 137 D HA 0.582 5.235 4.640 0.022 0.000 0.237 137 D C 0.257 176.434 176.300 -0.204 0.000 1.190 137 D CA -0.093 53.833 54.000 -0.124 0.000 0.867 137 D CB 1.265 42.042 40.800 -0.037 0.000 1.050 137 D HN 0.810 nan 8.370 nan 0.000 0.491 138 A N 3.014 125.649 122.820 -0.308 0.000 2.503 138 A HA 0.390 4.723 4.320 0.022 0.000 0.263 138 A C 1.310 178.794 177.584 -0.167 0.000 1.258 138 A CA -0.087 51.598 52.037 -0.586 0.000 0.936 138 A CB 0.188 18.545 19.000 -1.073 0.000 1.070 138 A HN 0.520 nan 8.150 nan 0.000 0.522 139 G N 0.537 109.228 108.800 -0.183 0.000 3.284 139 G HA2 0.434 4.408 3.960 0.022 0.000 0.251 139 G HA3 0.434 4.408 3.960 0.022 0.000 0.251 139 G C -0.337 174.159 174.900 -0.673 0.000 0.913 139 G CA 0.064 44.961 45.100 -0.338 0.000 1.947 139 G HN 0.609 nan 8.290 nan 0.000 0.635 140 H N -1.907 117.209 119.070 0.075 0.000 2.996 140 H HA 0.212 4.781 4.556 0.021 0.000 0.368 140 H C 0.705 176.141 175.328 0.179 0.000 1.185 140 H CA -0.781 55.347 56.048 0.133 0.000 1.160 140 H CB 1.761 31.632 29.762 0.182 0.000 1.820 140 H HN 0.181 nan 8.280 nan 0.000 0.547 141 E N 1.104 121.461 120.200 0.261 0.000 2.110 141 E HA -0.196 4.167 4.350 0.022 0.000 0.193 141 E C 1.514 178.301 176.600 0.312 0.000 0.988 141 E CA 1.723 58.242 56.400 0.199 0.000 0.804 141 E CB 0.191 30.055 29.700 0.272 0.000 0.745 141 E HN 0.647 nan 8.360 nan 0.000 0.458 142 S N 0.012 115.963 115.700 0.418 0.000 2.387 142 S HA -0.234 4.249 4.470 0.022 0.000 0.230 142 S C 1.866 176.861 174.600 0.658 0.000 1.035 142 S CA 1.253 59.758 58.200 0.509 0.000 1.014 142 S CB -0.697 62.784 63.200 0.468 0.000 0.836 142 S HN 0.447 nan 8.310 nan 0.000 0.466 143 F N 1.495 121.716 119.950 0.452 0.000 2.187 143 F HA 0.228 4.767 4.527 0.021 0.000 0.295 143 F C 1.988 178.064 175.800 0.460 0.000 1.091 143 F CA 0.535 58.685 58.000 0.249 0.000 1.308 143 F CB -0.470 38.557 39.000 0.045 0.000 1.030 143 F HN 0.171 nan 8.300 nan 0.000 0.487 144 L N -0.487 120.957 121.223 0.368 0.000 2.043 144 L HA -0.211 4.142 4.340 0.022 0.000 0.212 144 L C 1.087 177.928 176.870 -0.048 0.000 1.075 144 L CA 1.912 56.744 54.840 -0.013 0.000 0.752 144 L CB -0.768 40.940 42.059 -0.586 0.000 0.891 144 L HN 0.100 nan 8.230 nan 0.000 0.432 145 F N -2.623 117.557 119.950 0.383 0.000 2.772 145 F HA 0.220 4.760 4.527 0.022 0.000 0.302 145 F C 0.232 176.124 175.800 0.152 0.000 1.136 145 F CA -1.495 56.654 58.000 0.249 0.000 1.322 145 F CB -1.316 37.778 39.000 0.155 0.000 0.967 145 F HN -0.095 nan 8.300 nan 0.000 0.513 146 Y N 2.009 122.396 120.300 0.145 0.000 2.702 146 Y HA 0.096 4.658 4.550 0.021 0.000 0.336 146 Y C 0.927 176.623 175.900 -0.341 0.000 1.235 146 Y CA 0.173 58.226 58.100 -0.078 0.000 1.492 146 Y CB 0.725 39.041 38.460 -0.240 0.000 1.308 146 Y HN 0.145 nan 8.280 nan 0.000 0.589 147 K N 2.520 122.288 120.400 -1.052 0.000 2.354 147 K HA 0.161 4.494 4.320 0.022 0.000 0.210 147 K C -0.626 175.305 176.600 -1.114 0.000 1.184 147 K CA 0.492 56.249 56.287 -0.885 0.000 0.880 147 K CB 0.446 32.694 32.500 -0.420 0.000 1.328 147 K HN 0.688 nan 8.250 nan 0.000 0.466 148 E N -0.844 118.742 120.200 -1.024 0.000 2.454 148 E HA 0.582 4.945 4.350 0.022 0.000 0.279 148 E C -0.172 176.306 176.600 -0.203 0.000 1.029 148 E CA -0.581 55.481 56.400 -0.563 0.000 0.831 148 E CB 0.675 30.202 29.700 -0.287 0.000 1.405 148 E HN 0.178 nan 8.360 nan 0.000 0.463 149 G N -0.381 108.417 108.800 -0.003 0.000 2.796 149 G HA2 -0.119 3.854 3.960 0.022 0.000 0.571 149 G HA3 -0.119 3.854 3.960 0.022 0.000 0.571 149 G C -0.624 174.409 174.900 0.222 0.000 1.370 149 G CA -0.484 44.665 45.100 0.081 0.000 0.856 149 G HN 0.713 nan 8.290 nan 0.000 0.538 150 I N 0.849 121.508 120.570 0.147 0.000 2.379 150 I HA 0.199 4.382 4.170 0.022 0.000 0.290 150 I C 0.489 176.788 176.117 0.303 0.000 1.063 150 I CA -0.382 61.032 61.300 0.190 0.000 1.351 150 I CB 0.698 38.789 38.000 0.153 0.000 1.410 150 I HN 0.497 nan 8.210 nan 0.000 0.505 151 Y N 8.148 128.570 120.300 0.203 0.000 2.496 151 Y HA 0.227 4.791 4.550 0.022 0.000 0.334 151 Y C -0.986 175.115 175.900 0.336 0.000 1.080 151 Y CA -0.118 58.122 58.100 0.233 0.000 1.355 151 Y CB 0.382 38.883 38.460 0.068 0.000 1.193 151 Y HN 0.410 nan 8.280 nan 0.000 0.523 152 F N 6.574 126.275 119.950 -0.414 0.000 2.671 152 F HA 0.331 4.871 4.527 0.021 0.000 0.332 152 F C -1.486 174.076 175.800 -0.397 0.000 1.189 152 F CA -0.838 56.918 58.000 -0.407 0.000 0.988 152 F CB 0.984 39.785 39.000 -0.330 0.000 1.258 152 F HN 0.482 nan 8.300 nan 0.000 0.471 153 E N 8.286 128.089 120.200 -0.661 0.000 2.102 153 E HA 0.492 4.855 4.350 0.022 0.000 0.263 153 E C -2.339 173.944 176.600 -0.529 0.000 0.894 153 E CA -2.774 53.293 56.400 -0.555 0.000 0.746 153 E CB 1.666 31.081 29.700 -0.474 0.000 1.129 153 E HN 0.297 nan 8.360 nan 0.000 0.416 154 P HA -0.140 nan 4.420 nan 0.000 0.217 154 P C 0.214 177.410 177.300 -0.172 0.000 1.148 154 P CA 1.113 64.069 63.100 -0.239 0.000 0.834 154 P CB 0.336 31.997 31.700 -0.066 0.000 0.783 155 D N -1.997 118.281 120.400 -0.202 0.000 2.340 155 D HA 0.004 4.657 4.640 0.022 0.000 0.220 155 D C 0.226 176.406 176.300 -0.199 0.000 1.039 155 D CA 0.159 54.079 54.000 -0.134 0.000 0.866 155 D CB -0.239 40.546 40.800 -0.025 0.000 0.913 155 D HN 0.127 nan 8.370 nan 0.000 0.523 156 c N 0.707 119.085 118.600 -0.370 0.000 2.676 156 c HA 0.209 4.792 4.570 0.022 0.000 0.416 156 c C 0.997 174.993 174.090 -0.156 0.000 1.299 156 c CA -0.093 56.032 56.329 -0.340 0.000 2.048 156 c CB 0.370 42.509 42.510 -0.618 0.000 2.713 156 c HN 0.151 nan 8.230 nan 0.000 0.624 157 S N 1.156 116.814 115.700 -0.069 0.000 2.593 157 S HA 0.511 4.994 4.470 0.022 0.000 0.297 157 S C 0.573 175.134 174.600 -0.065 0.000 1.112 157 S CA -0.138 58.038 58.200 -0.041 0.000 1.043 157 S CB 1.261 64.459 63.200 -0.004 0.000 1.054 157 S HN 0.951 nan 8.310 nan 0.000 0.516 158 S N 1.204 116.881 115.700 -0.038 0.000 2.650 158 S HA 0.260 4.743 4.470 0.022 0.000 0.240 158 S C 0.434 175.019 174.600 -0.025 0.000 1.007 158 S CA 0.020 58.201 58.200 -0.032 0.000 0.984 158 S CB -0.370 62.830 63.200 -0.001 0.000 0.910 158 S HN 0.869 nan 8.310 nan 0.000 0.509 159 E N 0.883 121.067 120.200 -0.026 0.000 2.743 159 E HA 0.118 4.481 4.350 0.022 0.000 0.222 159 E C -0.124 176.457 176.600 -0.032 0.000 0.959 159 E CA 0.027 56.412 56.400 -0.025 0.000 1.198 159 E CB 0.130 29.822 29.700 -0.014 0.000 1.100 159 E HN 0.429 nan 8.360 nan 0.000 0.518 160 D N 1.038 121.416 120.400 -0.038 0.000 2.692 160 D HA 0.119 4.772 4.640 0.022 0.000 0.290 160 D C -0.024 176.244 176.300 -0.053 0.000 1.455 160 D CA -0.542 53.433 54.000 -0.042 0.000 0.796 160 D CB -0.218 40.562 40.800 -0.033 0.000 1.131 160 D HN -0.058 nan 8.370 nan 0.000 0.467 161 M N 1.933 121.495 119.600 -0.063 0.000 2.175 161 M HA 0.022 4.515 4.480 0.022 0.000 0.355 161 M C 0.797 177.057 176.300 -0.067 0.000 1.102 161 M CA 0.969 56.223 55.300 -0.077 0.000 0.886 161 M CB 0.275 32.821 32.600 -0.090 0.000 1.730 161 M HN 0.133 nan 8.290 nan 0.000 0.475 162 D N -1.093 119.272 120.400 -0.058 0.000 2.525 162 D HA 0.115 4.768 4.640 0.022 0.000 0.231 162 D C -0.444 175.885 176.300 0.048 0.000 1.216 162 D CA -0.052 53.933 54.000 -0.025 0.000 0.813 162 D CB -0.052 40.723 40.800 -0.041 0.000 1.108 162 D HN 0.622 nan 8.370 nan 0.000 0.524 163 H N 0.160 119.153 119.070 -0.130 0.000 2.840 163 H HA 0.627 5.197 4.556 0.022 0.000 0.340 163 H C -0.428 174.809 175.328 -0.153 0.000 1.004 163 H CA -0.601 55.365 56.048 -0.136 0.000 1.288 163 H CB 1.761 31.384 29.762 -0.230 0.000 1.607 163 H HN 0.037 nan 8.280 nan 0.000 0.522 164 G N 3.734 112.319 108.800 -0.358 0.000 2.353 164 G HA2 0.526 4.499 3.960 0.022 0.000 0.284 164 G HA3 0.526 4.499 3.960 0.022 0.000 0.284 164 G C -0.446 174.107 174.900 -0.579 0.000 1.172 164 G CA 0.194 45.083 45.100 -0.352 0.000 0.854 164 G HN 0.704 nan 8.290 nan 0.000 0.485 165 V N 0.539 120.207 119.914 -0.410 0.000 3.084 165 V HA 0.859 4.992 4.120 0.022 0.000 0.311 165 V C -1.066 174.922 176.094 -0.176 0.000 1.311 165 V CA -1.355 60.728 62.300 -0.361 0.000 1.062 165 V CB 1.680 33.279 31.823 -0.373 0.000 1.113 165 V HN 0.707 nan 8.190 nan 0.000 0.468 166 L N 0.672 121.820 121.223 -0.125 0.000 2.376 166 L HA 0.767 5.120 4.340 0.022 0.000 0.275 166 L C -0.811 176.083 176.870 0.039 0.000 0.987 166 L CA -0.344 54.481 54.840 -0.026 0.000 0.828 166 L CB 1.831 43.889 42.059 -0.001 0.000 1.249 166 L HN 0.632 nan 8.230 nan 0.000 0.409 167 V N 6.130 126.090 119.914 0.077 0.000 2.389 167 V HA 0.159 4.293 4.120 0.022 0.000 0.264 167 V C 0.917 177.166 176.094 0.259 0.000 1.049 167 V CA 0.119 62.522 62.300 0.172 0.000 0.932 167 V CB 1.199 33.089 31.823 0.111 0.000 1.011 167 V HN 0.697 nan 8.190 nan 0.000 0.475 168 V N 2.180 122.290 119.914 0.327 0.000 3.621 168 V HA 0.793 4.926 4.120 0.022 0.000 0.285 168 V C 0.713 177.021 176.094 0.356 0.000 1.346 168 V CA 0.855 63.381 62.300 0.377 0.000 1.104 168 V CB -0.230 31.824 31.823 0.386 0.000 0.913 168 V HN 0.969 nan 8.190 nan 0.000 0.432 169 G N -0.115 108.884 108.800 0.330 0.000 2.335 169 G HA2 0.520 4.493 3.960 0.022 0.000 0.291 169 G HA3 0.520 4.493 3.960 0.022 0.000 0.291 169 G C -1.531 173.559 174.900 0.316 0.000 1.261 169 G CA -0.059 45.128 45.100 0.144 0.000 0.871 169 G HN 1.180 nan 8.290 nan 0.000 0.491 170 Y N -2.419 117.912 120.300 0.051 0.000 2.662 170 Y HA 0.816 5.379 4.550 0.023 0.000 0.334 170 Y C 0.083 175.773 175.900 -0.349 0.000 1.185 170 Y CA -0.482 57.537 58.100 -0.135 0.000 1.074 170 Y CB 0.941 39.254 38.460 -0.245 0.000 1.330 170 Y HN 1.898 nan 8.280 nan 0.000 0.458 171 G N 0.598 109.052 108.800 -0.576 0.000 2.578 171 G HA2 0.633 4.606 3.960 0.022 0.000 0.302 171 G HA3 0.633 4.606 3.960 0.022 0.000 0.302 171 G C -2.052 172.462 174.900 -0.643 0.000 1.243 171 G CA -0.311 44.471 45.100 -0.529 0.000 0.843 171 G HN 1.303 nan 8.290 nan 0.000 0.486 172 F N -1.376 118.336 119.950 -0.398 0.000 2.685 172 F HA 0.854 5.394 4.527 0.022 0.000 0.315 172 F C -1.043 174.849 175.800 0.155 0.000 1.126 172 F CA -1.519 56.419 58.000 -0.105 0.000 0.950 172 F CB 1.307 40.246 39.000 -0.100 0.000 1.360 172 F HN 0.464 nan 8.300 nan 0.000 0.469 173 E N 1.284 121.583 120.200 0.166 0.000 2.171 173 E HA 0.483 4.846 4.350 0.022 0.000 0.271 173 E C -0.707 175.947 176.600 0.088 0.000 0.916 173 E CA -1.011 55.410 56.400 0.034 0.000 0.774 173 E CB 2.032 31.787 29.700 0.091 0.000 1.128 173 E HN 0.667 nan 8.360 nan 0.000 0.403 181 K N 0.617 121.060 120.400 0.071 0.000 2.109 181 K HA 0.526 4.859 4.320 0.022 0.000 0.243 181 K C -0.943 175.689 176.600 0.054 0.000 1.006 181 K CA -0.455 55.820 56.287 -0.019 0.000 0.917 181 K CB 0.913 33.313 32.500 -0.167 0.000 1.081 181 K HN 0.234 nan 8.250 nan 0.000 0.468 182 Y N -2.788 117.470 120.300 -0.071 0.000 2.662 182 Y HA 0.412 4.974 4.550 0.021 0.000 0.334 182 Y C -2.165 173.705 175.900 -0.051 0.000 1.185 182 Y CA -1.687 56.402 58.100 -0.018 0.000 1.074 182 Y CB 0.422 38.944 38.460 0.104 0.000 1.330 182 Y HN 0.538 nan 8.280 nan 0.000 0.458 183 W N 2.917 124.454 121.300 0.396 0.000 2.469 183 W HA 0.659 5.332 4.660 0.021 0.000 0.320 183 W C -0.716 176.066 176.519 0.439 0.000 1.086 183 W CA -0.871 56.677 57.345 0.339 0.000 1.211 183 W CB 1.708 31.316 29.460 0.246 0.000 1.298 183 W HN 0.507 nan 8.180 nan 0.000 0.525 184 L N 4.424 126.029 121.223 0.637 0.000 2.342 184 L HA 0.324 4.677 4.340 0.022 0.000 0.285 184 L C -0.513 176.636 176.870 0.464 0.000 1.095 184 L CA -0.416 54.737 54.840 0.522 0.000 0.843 184 L CB 0.071 42.374 42.059 0.408 0.000 1.201 184 L HN 0.163 nan 8.230 nan 0.000 0.445 185 V N 5.122 125.278 119.914 0.403 0.000 2.417 185 V HA 0.275 4.408 4.120 0.022 0.000 0.291 185 V C 0.155 176.273 176.094 0.040 0.000 1.024 185 V CA -0.852 61.585 62.300 0.230 0.000 0.861 185 V CB 1.829 33.749 31.823 0.161 0.000 0.985 185 V HN 0.582 nan 8.190 nan 0.000 0.436 186 K N 4.069 124.352 120.400 -0.195 0.000 2.248 186 K HA 0.322 4.655 4.320 0.022 0.000 0.281 186 K C -0.265 176.092 176.600 -0.404 0.000 1.054 186 K CA -0.370 55.486 56.287 -0.719 0.000 0.903 186 K CB 0.703 32.866 32.500 -0.563 0.000 1.077 186 K HN 0.719 nan 8.250 nan 0.000 0.474 187 N N 0.816 119.282 118.700 -0.391 0.000 2.530 187 N HA 0.200 4.953 4.740 0.022 0.000 0.283 187 N C -0.703 174.587 175.510 -0.367 0.000 1.238 187 N CA -0.540 52.264 53.050 -0.410 0.000 0.971 187 N CB 1.448 39.598 38.487 -0.563 0.000 1.195 187 N HN 0.520 nan 8.380 nan 0.000 0.583 188 S N -0.408 115.027 115.700 -0.442 0.000 2.592 188 S HA 0.283 4.766 4.470 0.022 0.000 0.243 188 S C -0.560 173.932 174.600 -0.179 0.000 1.160 188 S CA -0.666 57.304 58.200 -0.383 0.000 1.145 188 S CB -0.540 62.315 63.200 -0.576 0.000 0.909 188 S HN 0.533 nan 8.310 nan 0.000 0.487 189 W N 2.124 123.227 121.300 -0.328 0.000 2.926 189 W HA 0.620 5.293 4.660 0.022 0.000 0.419 189 W C 1.036 177.483 176.519 -0.120 0.000 0.993 189 W CA -0.528 56.633 57.345 -0.307 0.000 2.025 189 W CB -0.321 28.816 29.460 -0.538 0.000 1.152 189 W HN 0.744 nan 8.180 nan 0.000 0.659 190 G N 1.454 110.318 108.800 0.107 0.000 2.712 190 G HA2 -0.257 3.716 3.960 0.022 0.000 0.686 190 G HA3 -0.257 3.716 3.960 0.022 0.000 0.686 190 G C 0.709 175.727 174.900 0.197 0.000 1.321 190 G CA -0.176 44.999 45.100 0.124 0.000 0.813 190 G HN 0.329 nan 8.290 nan 0.000 0.599 191 E N -0.325 119.969 120.200 0.158 0.000 2.427 191 E HA 0.020 4.383 4.350 0.022 0.000 0.196 191 E C 1.384 178.083 176.600 0.165 0.000 1.028 191 E CA 1.191 57.693 56.400 0.171 0.000 0.864 191 E CB 0.107 29.885 29.700 0.130 0.000 0.813 191 E HN 0.411 nan 8.360 nan 0.000 0.514 192 E N 0.417 120.718 120.200 0.169 0.000 2.299 192 E HA -0.034 4.329 4.350 0.022 0.000 0.193 192 E C -0.160 176.546 176.600 0.178 0.000 0.998 192 E CA 0.307 56.790 56.400 0.139 0.000 0.851 192 E CB -0.192 29.579 29.700 0.118 0.000 0.795 192 E HN 0.384 nan 8.360 nan 0.000 0.492 193 W N 1.641 122.991 121.300 0.084 0.000 2.261 193 W HA 0.386 5.059 4.660 0.020 0.000 0.323 193 W C 1.261 177.836 176.519 0.094 0.000 1.243 193 W CA 0.976 58.384 57.345 0.105 0.000 1.210 193 W CB 0.492 30.057 29.460 0.176 0.000 1.149 193 W HN 0.292 nan 8.180 nan 0.000 0.562 194 G N 4.473 112.632 108.800 -1.069 0.000 2.614 194 G HA2 -0.348 3.625 3.960 0.022 0.000 0.303 194 G HA3 -0.348 3.625 3.960 0.022 0.000 0.303 194 G C -0.127 174.545 174.900 -0.380 0.000 1.270 194 G CA 0.750 45.252 45.100 -0.997 0.000 0.988 194 G HN 0.712 nan 8.290 nan 0.000 0.551 195 M N 1.964 121.472 119.600 -0.154 0.000 2.852 195 M HA 0.445 4.938 4.480 0.022 0.000 0.321 195 M C 1.316 177.681 176.300 0.109 0.000 1.337 195 M CA 0.788 56.072 55.300 -0.027 0.000 1.406 195 M CB 0.412 33.020 32.600 0.013 0.000 1.152 195 M HN 2.020 nan 8.290 nan 0.000 0.508 196 G N 1.099 109.953 108.800 0.089 0.000 2.203 196 G HA2 -0.219 3.754 3.960 0.022 0.000 0.263 196 G HA3 -0.219 3.754 3.960 0.022 0.000 0.263 196 G C 0.768 175.846 174.900 0.298 0.000 1.012 196 G CA 0.493 45.689 45.100 0.160 0.000 0.749 196 G HN 1.190 nan 8.290 nan 0.000 0.512 197 G N -2.971 106.016 108.800 0.311 0.000 2.179 197 G HA2 -0.167 3.806 3.960 0.022 0.000 0.220 197 G HA3 -0.167 3.806 3.960 0.022 0.000 0.220 197 G C 0.226 175.339 174.900 0.355 0.000 0.990 197 G CA 0.590 45.922 45.100 0.386 0.000 0.646 197 G HN 1.171 nan 8.290 nan 0.000 0.517 198 Y N -0.902 119.529 120.300 0.218 0.000 2.534 198 Y HA 0.756 5.318 4.550 0.020 0.000 0.329 198 Y C 0.400 176.402 175.900 0.170 0.000 1.154 198 Y CA -0.721 57.501 58.100 0.204 0.000 1.192 198 Y CB 2.180 40.715 38.460 0.125 0.000 1.275 198 Y HN 0.364 nan 8.280 nan 0.000 0.491 199 V N 2.208 122.297 119.914 0.291 0.000 2.808 199 V HA 0.447 4.580 4.120 0.022 0.000 0.308 199 V C -1.459 174.704 176.094 0.116 0.000 1.099 199 V CA -1.176 61.150 62.300 0.042 0.000 0.920 199 V CB 1.884 33.568 31.823 -0.231 0.000 1.014 199 V HN 0.716 nan 8.190 nan 0.000 0.425 200 K N 7.177 127.621 120.400 0.072 0.000 2.250 200 K HA 0.488 4.821 4.320 0.022 0.000 0.280 200 K C -0.606 176.148 176.600 0.256 0.000 1.098 200 K CA -0.459 55.902 56.287 0.124 0.000 0.916 200 K CB 0.875 33.236 32.500 -0.231 0.000 1.209 200 K HN 0.545 nan 8.250 nan 0.000 0.461 201 M N 2.258 122.101 119.600 0.405 0.000 2.146 201 M HA 0.178 4.671 4.480 0.022 0.000 0.357 201 M C 0.337 176.965 176.300 0.547 0.000 1.261 201 M CA -0.703 54.896 55.300 0.499 0.000 1.106 201 M CB 0.909 33.803 32.600 0.491 0.000 1.612 201 M HN 0.604 nan 8.290 nan 0.000 0.470 202 A N 4.383 127.502 122.820 0.498 0.000 2.583 202 A HA -0.002 4.331 4.320 0.022 0.000 0.249 202 A C 0.365 178.176 177.584 0.377 0.000 1.035 202 A CA 0.565 52.822 52.037 0.367 0.000 0.777 202 A CB -0.285 18.895 19.000 0.300 0.000 0.942 202 A HN 0.818 nan 8.150 nan 0.000 0.516 203 K N 2.159 122.646 120.400 0.146 0.000 2.156 203 K HA 0.362 4.695 4.320 0.022 0.000 0.250 203 K C -0.600 175.983 176.600 -0.028 0.000 0.955 203 K CA -0.490 55.753 56.287 -0.074 0.000 0.855 203 K CB 0.690 32.728 32.500 -0.771 0.000 1.101 203 K HN 0.686 nan 8.250 nan 0.000 0.434 204 D N 2.042 122.467 120.400 0.041 0.000 2.708 204 D HA -0.163 4.490 4.640 0.022 0.000 0.236 204 D C -0.729 175.603 176.300 0.054 0.000 1.146 204 D CA 0.676 54.694 54.000 0.029 0.000 0.662 204 D CB -0.308 40.444 40.800 -0.081 0.000 1.059 204 D HN 0.497 nan 8.370 nan 0.000 0.428 205 R N 0.329 120.911 120.500 0.136 0.000 3.026 205 R HA 0.224 4.578 4.340 0.022 0.000 0.317 205 R C 0.343 176.773 176.300 0.217 0.000 1.278 205 R CA -0.575 55.608 56.100 0.140 0.000 1.407 205 R CB 0.147 30.534 30.300 0.145 0.000 1.368 205 R HN 0.215 nan 8.270 nan 0.000 0.612 206 R N 1.020 121.616 120.500 0.161 0.000 3.267 206 R HA -0.243 4.110 4.340 0.022 0.000 0.254 206 R C -0.180 176.230 176.300 0.182 0.000 0.993 206 R CA 0.666 56.858 56.100 0.153 0.000 0.670 206 R CB -1.683 28.704 30.300 0.144 0.000 1.125 206 R HN 0.570 nan 8.270 nan 0.000 0.434 207 N N 0.549 119.369 118.700 0.201 0.000 2.705 207 N HA -0.244 4.509 4.740 0.022 0.000 0.255 207 N C -0.367 175.265 175.510 0.203 0.000 1.008 207 N CA 1.396 54.562 53.050 0.193 0.000 0.742 207 N CB -0.634 37.920 38.487 0.111 0.000 0.906 207 N HN 0.564 nan 8.380 nan 0.000 0.541 208 H N 0.701 119.882 119.070 0.185 0.000 3.167 208 H HA 0.086 4.654 4.556 0.022 0.000 0.306 208 H C 1.151 176.541 175.328 0.104 0.000 0.965 208 H CA 1.409 57.551 56.048 0.157 0.000 1.408 208 H CB -0.028 29.890 29.762 0.260 0.000 1.406 208 H HN 0.477 nan 8.280 nan 0.000 0.576 209 c N 2.970 121.328 118.600 -0.404 0.000 4.326 209 c HA -0.167 4.416 4.570 0.022 0.000 0.284 209 c C 1.672 175.684 174.090 -0.130 0.000 1.419 209 c CA 1.094 57.243 56.329 -0.300 0.000 1.920 209 c CB -2.367 39.973 42.510 -0.284 0.000 1.306 209 c HN 1.476 nan 8.230 nan 0.000 0.786 210 G N -0.224 108.535 108.800 -0.069 0.000 2.249 210 G HA2 -0.348 3.625 3.960 0.022 0.000 0.273 210 G HA3 -0.348 3.625 3.960 0.022 0.000 0.273 210 G C 0.572 175.429 174.900 -0.072 0.000 1.036 210 G CA 0.521 45.591 45.100 -0.049 0.000 0.824 210 G HN 1.029 nan 8.290 nan 0.000 0.504 211 I N -0.624 119.903 120.570 -0.073 0.000 2.423 211 I HA 0.024 4.207 4.170 0.022 0.000 0.254 211 I C 2.406 178.391 176.117 -0.220 0.000 1.151 211 I CA 2.080 63.283 61.300 -0.161 0.000 1.421 211 I CB 0.040 37.918 38.000 -0.204 0.000 1.079 211 I HN 0.414 nan 8.210 nan 0.000 0.431 212 A N -1.333 121.400 122.820 -0.145 0.000 2.387 212 A HA 0.163 4.497 4.320 0.022 0.000 0.234 212 A C 1.998 179.544 177.584 -0.062 0.000 1.253 212 A CA 0.303 52.263 52.037 -0.128 0.000 0.894 212 A CB -0.131 18.831 19.000 -0.064 0.000 0.963 212 A HN 0.355 nan 8.150 nan 0.000 0.508 213 S N -0.207 115.459 115.700 -0.057 0.000 2.470 213 S HA 0.282 4.766 4.470 0.022 0.000 0.225 213 S C 1.103 175.678 174.600 -0.043 0.000 1.006 213 S CA 0.812 58.989 58.200 -0.038 0.000 0.934 213 S CB 0.217 63.395 63.200 -0.036 0.000 0.778 213 S HN 0.831 nan 8.310 nan 0.000 0.517 214 A N 0.895 123.678 122.820 -0.061 0.000 3.234 214 A HA 0.748 5.081 4.320 0.022 0.000 0.247 214 A C 0.021 177.575 177.584 -0.050 0.000 0.938 214 A CA -0.415 51.587 52.037 -0.059 0.000 1.039 214 A CB 0.030 18.980 19.000 -0.084 0.000 1.197 214 A HN 0.315 nan 8.150 nan 0.000 0.498 215 A N 0.810 123.612 122.820 -0.029 0.000 2.310 215 A HA 0.893 5.226 4.320 0.022 0.000 0.299 215 A C 0.428 178.057 177.584 0.076 0.000 1.147 215 A CA 0.331 52.368 52.037 0.000 0.000 0.818 215 A CB 0.533 19.512 19.000 -0.034 0.000 1.096 215 A HN 1.815 nan 8.150 nan 0.000 0.495 216 S N 0.119 115.906 115.700 0.145 0.000 2.636 216 S HA 0.786 5.269 4.470 0.022 0.000 0.266 216 S C -1.051 173.734 174.600 0.309 0.000 1.147 216 S CA -0.360 57.963 58.200 0.205 0.000 0.815 216 S CB 0.771 64.086 63.200 0.192 0.000 1.119 216 S HN 1.953 nan 8.310 nan 0.000 0.470 217 Y N -2.063 118.271 120.300 0.055 0.000 2.609 217 Y HA 0.888 5.451 4.550 0.021 0.000 0.336 217 Y C -3.419 172.210 175.900 -0.451 0.000 1.129 217 Y CA -2.324 55.671 58.100 -0.176 0.000 1.040 217 Y CB 1.008 39.413 38.460 -0.091 0.000 1.310 217 Y HN 0.617 nan 8.280 nan 0.000 0.460 218 P HA 0.220 nan 4.420 nan 0.000 0.286 218 P C -0.667 176.537 177.300 -0.159 0.000 1.261 218 P CA -0.270 62.454 63.100 -0.626 0.000 0.821 218 P CB 1.885 33.091 31.700 -0.823 0.000 1.013 219 T N 0.012 114.487 114.554 -0.133 0.000 2.743 219 T HA 0.500 4.864 4.350 0.022 0.000 0.293 219 T C 0.485 175.171 174.700 -0.025 0.000 0.945 219 T CA -0.518 61.562 62.100 -0.035 0.000 1.030 219 T CB 0.185 69.010 68.868 -0.072 0.000 0.912 219 T HN 0.329 nan 8.240 nan 0.000 0.483 220 V N 0.000 119.913 119.914 -0.002 0.000 2.409 220 V HA 0.000 4.133 4.120 0.022 0.000 0.244 220 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 220 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556