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 2qy1_1_B DATA FIRST_RESID 24 DATA SEQUENCE GPVGYGAGTT GGGNKVPVNV ATFEAMQSAI DSYSGSGGLV LNYTGKFDFG DATA SEQUENCE TIKDVcAQWK LPAKTVQIKN KSDVTIKGAN GSAANFGIRV VGNAHNVIIQ DATA SEQUENCE NMTIGLLQGG EDADSISLEG NSSGEPSKIW VDHNTVFASL TKcSGAGDAS DATA SEQUENCE FDGGIDMKKG VHHVTVSYNY VYNYQKVALN GYSDSDTKNS AARTTYHHNR DATA SEQUENCE FENVESRVPL QRFGLSHIYN NYFNNVTTSG INVRMGGIAK IESNYFENIK DATA SEQUENCE NPVTSRDSSE IGYWDLINNY VGSGITWGTP DGSKPYANAT NWISTKVFPE DATA SEQUENCE SLGYIYTVTP AAQVKAKVIA TAGAGKNLAE 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 24 G C 0.000 174.576 174.900 -0.540 0.000 0.946 24 G CA 0.000 44.953 45.100 -0.246 0.000 0.502 25 P HA 0.412 nan 4.420 nan 0.000 0.268 25 P C -0.512 176.539 177.300 -0.414 0.000 1.204 25 P CA -0.072 62.294 63.100 -1.223 0.000 0.768 25 P CB 1.492 32.257 31.700 -1.559 0.000 0.842 26 V N 2.546 122.387 119.914 -0.121 0.000 2.495 26 V HA 0.750 4.849 4.120 -0.035 0.000 0.298 26 V C 0.783 176.757 176.094 -0.201 0.000 1.031 26 V CA 0.718 62.973 62.300 -0.074 0.000 0.871 26 V CB 0.812 32.665 31.823 0.049 0.000 0.988 26 V HN 1.145 nan 8.190 nan 0.000 0.432 27 G N 3.433 111.862 108.800 -0.619 0.000 2.378 27 G HA2 -0.187 3.752 3.960 -0.035 0.000 0.198 27 G HA3 -0.187 3.752 3.960 -0.035 0.000 0.198 27 G C -0.091 174.195 174.900 -1.024 0.000 1.223 27 G CA 0.023 44.315 45.100 -1.346 0.000 1.088 27 G HN 0.444 nan 8.290 nan 0.000 0.530 28 Y N 1.526 121.564 120.300 -0.436 0.000 2.403 28 Y HA 0.141 4.671 4.550 -0.034 0.000 0.291 28 Y C 2.864 178.805 175.900 0.068 0.000 1.143 28 Y CA 2.186 60.290 58.100 0.006 0.000 1.257 28 Y CB -0.195 38.320 38.460 0.093 0.000 0.984 28 Y HN 0.686 nan 8.280 nan 0.000 0.550 29 G N -0.636 108.227 108.800 0.106 0.000 3.233 29 G HA2 0.291 4.230 3.960 -0.035 0.000 0.227 29 G HA3 0.291 4.230 3.960 -0.035 0.000 0.227 29 G C 0.504 175.360 174.900 -0.074 0.000 1.175 29 G CA 0.216 45.355 45.100 0.064 0.000 0.781 29 G HN 0.367 nan 8.290 nan 0.000 0.542 30 A N -0.531 122.226 122.820 -0.105 0.000 2.531 30 A HA 0.491 4.790 4.320 -0.035 0.000 0.236 30 A C 1.716 179.257 177.584 -0.072 0.000 1.062 30 A CA 1.016 52.969 52.037 -0.139 0.000 0.760 30 A CB -0.100 18.840 19.000 -0.100 0.000 0.995 30 A HN 1.583 nan 8.150 nan 0.000 0.501 31 G N 1.482 110.221 108.800 -0.102 0.000 2.217 31 G HA2 -0.214 3.724 3.960 -0.035 0.000 0.246 31 G HA3 -0.214 3.724 3.960 -0.035 0.000 0.246 31 G C 0.476 175.355 174.900 -0.035 0.000 0.990 31 G CA 0.410 45.480 45.100 -0.050 0.000 0.627 31 G HN 1.283 nan 8.290 nan 0.000 0.522 32 T N 2.007 116.531 114.554 -0.051 0.000 2.829 32 T HA 0.415 4.744 4.350 -0.035 0.000 0.293 32 T C 1.594 176.318 174.700 0.040 0.000 0.970 32 T CA 1.178 63.291 62.100 0.022 0.000 1.168 32 T CB 1.076 69.991 68.868 0.079 0.000 0.911 32 T HN 0.815 nan 8.240 nan 0.000 0.535 33 T N 0.059 114.660 114.554 0.077 0.000 2.975 33 T HA 0.470 4.799 4.350 -0.035 0.000 0.257 33 T C 1.464 176.235 174.700 0.119 0.000 1.003 33 T CA 0.260 62.414 62.100 0.090 0.000 0.932 33 T CB -0.039 68.865 68.868 0.059 0.000 1.087 33 T HN 0.920 nan 8.240 nan 0.000 0.512 34 G N 1.437 110.312 108.800 0.125 0.000 2.583 34 G HA2 -0.203 3.736 3.960 -0.035 0.000 0.292 34 G HA3 -0.203 3.736 3.960 -0.035 0.000 0.292 34 G C 1.058 176.004 174.900 0.077 0.000 1.203 34 G CA 0.120 45.286 45.100 0.110 0.000 0.987 34 G HN 1.095 nan 8.290 nan 0.000 0.554 35 G N 0.733 109.560 108.800 0.045 0.000 2.848 35 G HA2 0.468 4.407 3.960 -0.035 0.000 0.208 35 G HA3 0.468 4.407 3.960 -0.035 0.000 0.208 35 G C 1.914 176.832 174.900 0.030 0.000 1.152 35 G CA 1.531 46.639 45.100 0.013 0.000 0.789 35 G HN 2.530 nan 8.290 nan 0.000 0.531 36 G N 1.153 109.983 108.800 0.050 0.000 2.622 36 G HA2 -0.371 3.568 3.960 -0.035 0.000 0.307 36 G HA3 -0.371 3.568 3.960 -0.035 0.000 0.307 36 G C 0.787 175.708 174.900 0.036 0.000 1.226 36 G CA 0.409 45.538 45.100 0.048 0.000 0.997 36 G HN 0.391 nan 8.290 nan 0.000 0.551 37 N N 1.316 120.034 118.700 0.030 0.000 2.276 37 N HA 0.137 4.856 4.740 -0.035 0.000 0.212 37 N C 0.665 176.185 175.510 0.016 0.000 1.127 37 N CA 0.356 53.420 53.050 0.023 0.000 0.834 37 N CB 0.691 39.192 38.487 0.022 0.000 1.014 37 N HN 0.556 nan 8.380 nan 0.000 0.491 38 K N 1.004 121.412 120.400 0.013 0.000 2.489 38 K HA 0.054 4.353 4.320 -0.035 0.000 0.278 38 K C -0.083 176.516 176.600 -0.001 0.000 1.000 38 K CA -0.065 56.225 56.287 0.005 0.000 1.012 38 K CB 0.539 33.035 32.500 -0.008 0.000 0.903 38 K HN -0.204 nan 8.250 nan 0.000 0.485 39 V N 7.894 127.808 119.914 0.000 0.000 2.539 39 V HA 0.011 4.110 4.120 -0.035 0.000 0.300 39 V C -1.839 174.249 176.094 -0.009 0.000 1.019 39 V CA -0.859 61.440 62.300 -0.002 0.000 1.160 39 V CB -0.204 31.619 31.823 0.000 0.000 0.901 39 V HN 0.850 nan 8.190 nan 0.000 0.481 40 P HA 0.344 nan 4.420 nan 0.000 0.275 40 P C -0.733 176.561 177.300 -0.010 0.000 1.228 40 P CA -0.131 62.962 63.100 -0.011 0.000 0.786 40 P CB 0.843 32.541 31.700 -0.004 0.000 0.927 41 V N -0.614 119.293 119.914 -0.012 0.000 2.680 41 V HA 0.568 4.667 4.120 -0.035 0.000 0.309 41 V C -0.302 175.794 176.094 0.002 0.000 1.052 41 V CA -1.028 61.267 62.300 -0.007 0.000 0.908 41 V CB 1.874 33.690 31.823 -0.012 0.000 1.001 41 V HN 0.274 nan 8.190 nan 0.000 0.431 42 N N 2.308 121.009 118.700 0.003 0.000 2.514 42 N HA 0.550 5.269 4.740 -0.035 0.000 0.277 42 N C -0.383 175.139 175.510 0.020 0.000 1.126 42 N CA -0.166 52.889 53.050 0.008 0.000 0.978 42 N CB 1.669 40.151 38.487 -0.008 0.000 1.106 42 N HN 1.014 nan 8.380 nan 0.000 0.461 43 V N -1.232 118.714 119.914 0.053 0.000 2.443 43 V HA 0.709 4.808 4.120 -0.035 0.000 0.293 43 V C 0.702 176.868 176.094 0.119 0.000 1.021 43 V CA -0.935 61.414 62.300 0.083 0.000 0.848 43 V CB 1.073 32.954 31.823 0.097 0.000 0.998 43 V HN 0.615 nan 8.190 nan 0.000 0.424 44 A N 3.679 126.541 122.820 0.070 0.000 2.147 44 A HA 0.479 4.778 4.320 -0.035 0.000 0.211 44 A C 1.165 178.853 177.584 0.174 0.000 1.160 44 A CA 1.065 53.117 52.037 0.025 0.000 0.781 44 A CB -0.168 18.832 19.000 -0.000 0.000 0.842 44 A HN 1.329 nan 8.150 nan 0.000 0.475 45 T N -6.266 108.433 114.554 0.242 0.000 2.883 45 T HA 0.467 4.796 4.350 -0.035 0.000 0.296 45 T C 0.531 175.312 174.700 0.135 0.000 1.117 45 T CA -0.211 62.056 62.100 0.277 0.000 1.006 45 T CB 0.708 69.670 68.868 0.158 0.000 1.191 45 T HN 0.249 nan 8.240 nan 0.000 0.508 46 F N 1.774 121.606 119.950 -0.197 0.000 2.087 46 F HA -0.141 4.360 4.527 -0.042 0.000 0.299 46 F C 2.046 177.626 175.800 -0.368 0.000 1.100 46 F CA 2.206 59.782 58.000 -0.708 0.000 1.226 46 F CB -0.423 38.219 39.000 -0.597 0.000 0.983 46 F HN 0.745 nan 8.300 nan 0.000 0.479 47 E N 0.494 120.573 120.200 -0.202 0.000 2.077 47 E HA -0.119 4.209 4.350 -0.035 0.000 0.193 47 E C 2.364 178.836 176.600 -0.213 0.000 0.989 47 E CA 1.412 57.672 56.400 -0.235 0.000 0.800 47 E CB -0.745 28.938 29.700 -0.027 0.000 0.746 47 E HN 0.500 nan 8.360 nan 0.000 0.452 48 A N 0.642 123.394 122.820 -0.114 0.000 1.902 48 A HA -0.186 4.113 4.320 -0.035 0.000 0.217 48 A C 2.183 179.703 177.584 -0.106 0.000 1.181 48 A CA 1.653 53.646 52.037 -0.072 0.000 0.623 48 A CB -0.524 18.474 19.000 -0.004 0.000 0.818 48 A HN 0.305 nan 8.150 nan 0.000 0.443 49 M N -1.245 118.262 119.600 -0.154 0.000 2.086 49 M HA -0.220 4.239 4.480 -0.035 0.000 0.261 49 M C 2.377 178.543 176.300 -0.223 0.000 1.067 49 M CA 2.390 57.593 55.300 -0.162 0.000 1.116 49 M CB -0.161 32.322 32.600 -0.196 0.000 1.348 49 M HN 0.459 nan 8.290 nan 0.000 0.407 50 Q N 0.210 119.782 119.800 -0.380 0.000 2.050 50 Q HA -0.139 4.180 4.340 -0.035 0.000 0.202 50 Q C 1.841 177.724 176.000 -0.196 0.000 0.980 50 Q CA 2.710 58.307 55.803 -0.343 0.000 0.840 50 Q CB -0.416 28.000 28.738 -0.537 0.000 0.898 50 Q HN 0.574 nan 8.270 nan 0.000 0.424 51 S N 0.074 115.669 115.700 -0.174 0.000 2.370 51 S HA -0.197 4.252 4.470 -0.035 0.000 0.226 51 S C 1.901 176.467 174.600 -0.057 0.000 1.033 51 S CA 1.113 59.254 58.200 -0.098 0.000 1.011 51 S CB -0.654 62.498 63.200 -0.080 0.000 0.852 51 S HN 0.607 nan 8.310 nan 0.000 0.457 52 A N 1.241 124.025 122.820 -0.060 0.000 1.902 52 A HA -0.027 4.272 4.320 -0.035 0.000 0.217 52 A C 2.075 179.658 177.584 -0.001 0.000 1.181 52 A CA 1.183 53.202 52.037 -0.031 0.000 0.623 52 A CB -0.676 18.297 19.000 -0.044 0.000 0.818 52 A HN 0.485 nan 8.150 nan 0.000 0.443 53 I N 0.020 120.579 120.570 -0.019 0.000 2.226 53 I HA -0.239 3.909 4.170 -0.035 0.000 0.245 53 I C 1.786 177.947 176.117 0.074 0.000 1.100 53 I CA 1.463 62.786 61.300 0.039 0.000 1.374 53 I CB -0.450 37.546 38.000 -0.007 0.000 1.057 53 I HN 0.225 nan 8.210 nan 0.000 0.413 54 D N 0.409 120.814 120.400 0.009 0.000 2.144 54 D HA -0.138 4.481 4.640 -0.035 0.000 0.199 54 D C 2.349 178.664 176.300 0.026 0.000 0.984 54 D CA 1.296 55.298 54.000 0.003 0.000 0.834 54 D CB -0.164 40.618 40.800 -0.029 0.000 0.955 54 D HN 0.177 nan 8.370 nan 0.000 0.465 55 S N -0.497 115.228 115.700 0.042 0.000 2.461 55 S HA -0.092 4.357 4.470 -0.035 0.000 0.228 55 S C 0.571 175.233 174.600 0.104 0.000 1.005 55 S CA -0.258 57.972 58.200 0.051 0.000 0.942 55 S CB -0.116 63.107 63.200 0.038 0.000 0.776 55 S HN 0.287 nan 8.310 nan 0.000 0.514 56 Y N 3.398 123.687 120.300 -0.018 0.000 2.610 56 Y HA 0.062 4.590 4.550 -0.037 0.000 0.332 56 Y C 1.600 177.496 175.900 -0.006 0.000 1.201 56 Y CA -0.597 57.497 58.100 -0.009 0.000 1.465 56 Y CB 0.442 38.897 38.460 -0.009 0.000 1.283 56 Y HN 0.146 nan 8.280 nan 0.000 0.563 57 S N 2.999 118.514 115.700 -0.309 0.000 2.399 57 S HA 0.017 4.465 4.470 -0.035 0.000 0.231 57 S C 1.582 175.847 174.600 -0.559 0.000 1.022 57 S CA 0.969 58.956 58.200 -0.355 0.000 0.983 57 S CB -0.605 62.463 63.200 -0.220 0.000 0.803 57 S HN 1.711 nan 8.310 nan 0.000 0.480 58 G N 0.161 108.210 108.800 -1.252 0.000 2.211 58 G HA2 -0.090 3.849 3.960 -0.035 0.000 0.201 58 G HA3 -0.090 3.849 3.960 -0.035 0.000 0.201 58 G C 0.092 174.680 174.900 -0.520 0.000 0.997 58 G CA 0.190 44.803 45.100 -0.811 0.000 0.652 58 G HN 1.690 nan 8.290 nan 0.000 0.500 59 S N -1.910 113.495 115.700 -0.492 0.000 2.596 59 S HA 0.826 5.275 4.470 -0.035 0.000 0.270 59 S C 0.847 175.506 174.600 0.099 0.000 1.155 59 S CA 0.749 58.918 58.200 -0.052 0.000 0.827 59 S CB 1.627 64.809 63.200 -0.031 0.000 1.130 59 S HN 2.143 nan 8.310 nan 0.000 0.467 60 G N -0.060 108.841 108.800 0.167 0.000 2.313 60 G HA2 0.385 4.324 3.960 -0.035 0.000 0.215 60 G HA3 0.385 4.324 3.960 -0.035 0.000 0.215 60 G C 1.071 176.078 174.900 0.178 0.000 1.023 60 G CA 0.325 45.520 45.100 0.158 0.000 0.626 60 G HN 2.746 nan 8.290 nan 0.000 0.503 61 G N -1.111 107.851 108.800 0.271 0.000 2.801 61 G HA2 0.492 4.431 3.960 -0.035 0.000 0.648 61 G HA3 0.492 4.431 3.960 -0.035 0.000 0.648 61 G C -1.315 173.503 174.900 -0.136 0.000 1.415 61 G CA 0.022 45.176 45.100 0.089 0.000 0.887 61 G HN 1.673 nan 8.290 nan 0.000 0.627 62 L N 2.473 123.484 121.223 -0.352 0.000 2.439 62 L HA 0.812 5.131 4.340 -0.035 0.000 0.270 62 L C -0.793 175.935 176.870 -0.237 0.000 0.972 62 L CA -0.834 53.711 54.840 -0.491 0.000 0.836 62 L CB 2.312 43.724 42.059 -1.079 0.000 1.255 62 L HN 0.686 nan 8.230 nan 0.000 0.404 63 V N 6.498 126.326 119.914 -0.142 0.000 2.378 63 V HA 0.481 4.579 4.120 -0.035 0.000 0.288 63 V C -0.316 175.747 176.094 -0.053 0.000 1.016 63 V CA -0.436 61.822 62.300 -0.070 0.000 0.840 63 V CB 1.509 33.313 31.823 -0.031 0.000 0.994 63 V HN 0.573 nan 8.190 nan 0.000 0.431 64 L N 4.856 126.060 121.223 -0.032 0.000 2.298 64 L HA 0.531 4.850 4.340 -0.035 0.000 0.284 64 L C 0.233 177.131 176.870 0.046 0.000 1.013 64 L CA -0.235 54.606 54.840 0.002 0.000 0.824 64 L CB 1.446 43.506 42.059 0.002 0.000 1.221 64 L HN 0.613 nan 8.230 nan 0.000 0.418 65 N N 2.963 121.694 118.700 0.051 0.000 2.462 65 N HA 0.076 4.795 4.740 -0.035 0.000 0.242 65 N C -1.157 174.421 175.510 0.113 0.000 1.010 65 N CA -0.505 52.585 53.050 0.066 0.000 0.939 65 N CB 0.784 39.287 38.487 0.026 0.000 1.127 65 N HN 0.448 nan 8.380 nan 0.000 0.509 66 Y N 3.908 124.233 120.300 0.043 0.000 2.436 66 Y HA 0.076 4.607 4.550 -0.031 0.000 0.336 66 Y C 1.180 177.121 175.900 0.068 0.000 1.049 66 Y CA 0.222 58.370 58.100 0.080 0.000 1.294 66 Y CB 0.712 39.251 38.460 0.132 0.000 1.179 66 Y HN 0.496 nan 8.280 nan 0.000 0.520 67 T N 1.372 115.616 114.554 -0.518 0.000 3.044 67 T HA 0.328 4.657 4.350 -0.035 0.000 0.260 67 T C 0.828 175.199 174.700 -0.547 0.000 1.019 67 T CA 0.105 61.954 62.100 -0.418 0.000 0.921 67 T CB -0.324 68.434 68.868 -0.182 0.000 1.053 67 T HN 0.787 nan 8.240 nan 0.000 0.533 68 G N 1.183 109.354 108.800 -1.048 0.000 2.441 68 G HA2 0.413 4.352 3.960 -0.035 0.000 0.243 68 G HA3 0.413 4.352 3.960 -0.035 0.000 0.243 68 G C -0.518 174.228 174.900 -0.256 0.000 1.281 68 G CA -0.650 44.153 45.100 -0.495 0.000 0.854 68 G HN 0.397 nan 8.290 nan 0.000 0.560 69 K N 2.057 122.429 120.400 -0.048 0.000 2.562 69 K HA 0.147 4.446 4.320 -0.035 0.000 0.206 69 K C -0.806 175.801 176.600 0.011 0.000 1.033 69 K CA -0.535 55.750 56.287 -0.002 0.000 1.029 69 K CB 0.802 33.281 32.500 -0.035 0.000 1.393 69 K HN 0.460 nan 8.250 nan 0.000 0.539 70 F N 2.248 122.127 119.950 -0.118 0.000 2.538 70 F HA -0.004 4.505 4.527 -0.030 0.000 0.371 70 F C 0.634 176.186 175.800 -0.414 0.000 1.087 70 F CA -0.010 57.826 58.000 -0.273 0.000 1.250 70 F CB 0.491 39.247 39.000 -0.408 0.000 1.110 70 F HN 0.344 nan 8.300 nan 0.000 0.570 71 D N 6.082 125.930 120.400 -0.920 0.000 2.411 71 D HA 0.073 4.692 4.640 -0.035 0.000 0.225 71 D C 0.567 176.483 176.300 -0.640 0.000 1.156 71 D CA -0.114 53.533 54.000 -0.588 0.000 0.874 71 D CB 0.055 40.621 40.800 -0.389 0.000 1.034 71 D HN 0.422 nan 8.370 nan 0.000 0.502 72 F N 1.742 121.715 119.950 0.038 0.000 2.451 72 F HA 0.082 4.587 4.527 -0.038 0.000 0.299 72 F C 2.536 178.414 175.800 0.129 0.000 1.101 72 F CA 0.695 58.850 58.000 0.259 0.000 1.436 72 F CB -0.238 39.001 39.000 0.398 0.000 1.074 72 F HN 0.517 nan 8.300 nan 0.000 0.553 73 G N -0.461 108.439 108.800 0.166 0.000 2.498 73 G HA2 -0.232 3.707 3.960 -0.035 0.000 0.219 73 G HA3 -0.232 3.707 3.960 -0.035 0.000 0.219 73 G C 1.719 176.646 174.900 0.045 0.000 1.119 73 G CA 1.300 46.458 45.100 0.097 0.000 0.766 73 G HN 0.422 nan 8.290 nan 0.000 0.552 74 T N -1.033 113.503 114.554 -0.031 0.000 3.035 74 T HA 0.177 4.506 4.350 -0.035 0.000 0.268 74 T C 1.159 175.896 174.700 0.063 0.000 1.109 74 T CA 0.001 62.075 62.100 -0.043 0.000 1.119 74 T CB -0.170 68.588 68.868 -0.184 0.000 0.900 74 T HN 0.154 nan 8.240 nan 0.000 0.503 75 I N 2.309 122.974 120.570 0.158 0.000 2.278 75 I HA 0.226 4.375 4.170 -0.035 0.000 0.296 75 I C 1.124 177.333 176.117 0.152 0.000 1.121 75 I CA -0.628 60.791 61.300 0.199 0.000 1.267 75 I CB 0.930 39.115 38.000 0.308 0.000 1.447 75 I HN -0.025 nan 8.210 nan 0.000 0.509 76 K N 2.745 123.208 120.400 0.106 0.000 2.243 76 K HA 0.050 4.349 4.320 -0.035 0.000 0.201 76 K C 0.184 176.837 176.600 0.088 0.000 1.051 76 K CA 0.641 56.978 56.287 0.084 0.000 0.970 76 K CB 0.021 32.555 32.500 0.056 0.000 0.755 76 K HN 0.470 nan 8.250 nan 0.000 0.465 77 D N 0.240 120.698 120.400 0.097 0.000 2.473 77 D HA 0.105 4.724 4.640 -0.035 0.000 0.253 77 D C 0.866 177.246 176.300 0.132 0.000 1.233 77 D CA -0.347 53.711 54.000 0.097 0.000 0.908 77 D CB 1.582 42.422 40.800 0.068 0.000 1.170 77 D HN -0.341 nan 8.370 nan 0.000 0.558 78 V N 2.512 122.526 119.914 0.166 0.000 2.453 78 V HA -0.266 3.833 4.120 -0.035 0.000 0.252 78 V C 2.011 178.242 176.094 0.228 0.000 1.068 78 V CA 1.555 64.007 62.300 0.252 0.000 1.070 78 V CB -0.272 31.708 31.823 0.261 0.000 0.664 78 V HN 0.756 nan 8.190 nan 0.000 0.461 79 c N -0.050 118.651 118.600 0.167 0.000 2.576 79 c HA 0.305 4.853 4.570 -0.035 0.000 0.267 79 c C 2.632 176.783 174.090 0.102 0.000 1.364 79 c CA 0.073 56.519 56.329 0.194 0.000 1.723 79 c CB -1.499 41.132 42.510 0.201 0.000 1.778 79 c HN 0.610 nan 8.230 nan 0.000 0.572 80 A N -0.009 122.821 122.820 0.017 0.000 2.067 80 A HA -0.088 4.211 4.320 -0.035 0.000 0.217 80 A C 2.180 179.647 177.584 -0.196 0.000 1.156 80 A CA 1.089 53.064 52.037 -0.104 0.000 0.683 80 A CB -0.202 18.775 19.000 -0.037 0.000 0.808 80 A HN 0.548 nan 8.150 nan 0.000 0.455 81 Q N -0.243 119.491 119.800 -0.110 0.000 2.083 81 Q HA -0.156 4.163 4.340 -0.035 0.000 0.198 81 Q C 2.143 178.022 176.000 -0.201 0.000 0.969 81 Q CA 1.539 57.272 55.803 -0.115 0.000 0.838 81 Q CB -0.690 28.048 28.738 -0.001 0.000 0.900 81 Q HN 1.068 nan 8.270 nan 0.000 0.436 82 W N 1.912 123.024 121.300 -0.314 0.000 2.392 82 W HA -0.096 4.536 4.660 -0.046 0.000 0.279 82 W C 0.891 177.314 176.519 -0.160 0.000 1.225 82 W CA 0.827 58.002 57.345 -0.284 0.000 1.233 82 W CB -0.460 28.803 29.460 -0.327 0.000 1.122 82 W HN 0.104 nan 8.180 nan 0.000 0.561 83 K N 0.771 120.564 120.400 -1.011 0.000 2.288 83 K HA 0.060 4.359 4.320 -0.035 0.000 0.201 83 K C 1.055 177.399 176.600 -0.426 0.000 1.048 83 K CA 0.537 56.243 56.287 -0.968 0.000 0.956 83 K CB -0.171 31.700 32.500 -1.047 0.000 0.746 83 K HN 0.143 nan 8.250 nan 0.000 0.461 84 L N 1.814 122.858 121.223 -0.299 0.000 2.399 84 L HA 0.287 4.606 4.340 -0.035 0.000 0.265 84 L C -2.326 174.473 176.870 -0.119 0.000 1.089 84 L CA -2.666 52.066 54.840 -0.179 0.000 0.802 84 L CB 0.458 42.431 42.059 -0.145 0.000 1.180 84 L HN -0.213 nan 8.230 nan 0.000 0.454 85 P HA 0.089 nan 4.420 nan 0.000 0.269 85 P C -0.840 176.419 177.300 -0.069 0.000 1.209 85 P CA -0.325 62.736 63.100 -0.066 0.000 0.776 85 P CB 0.608 32.273 31.700 -0.058 0.000 0.876 86 A N 3.285 126.078 122.820 -0.046 0.000 2.445 86 A HA 0.207 4.506 4.320 -0.035 0.000 0.242 86 A C 0.070 177.602 177.584 -0.087 0.000 1.075 86 A CA 0.018 52.028 52.037 -0.045 0.000 0.777 86 A CB -0.148 18.849 19.000 -0.004 0.000 1.013 86 A HN 0.448 nan 8.150 nan 0.000 0.493 87 K N 1.713 122.026 120.400 -0.146 0.000 2.389 87 K HA 0.457 4.756 4.320 -0.035 0.000 0.261 87 K C -1.222 175.337 176.600 -0.068 0.000 1.014 87 K CA -0.101 55.983 56.287 -0.340 0.000 0.920 87 K CB 1.590 33.684 32.500 -0.677 0.000 1.149 87 K HN 0.673 nan 8.250 nan 0.000 0.444 88 T N 1.454 116.125 114.554 0.194 0.000 2.881 88 T HA 0.185 4.514 4.350 -0.035 0.000 0.291 88 T C -0.188 174.732 174.700 0.368 0.000 0.990 88 T CA -0.650 61.624 62.100 0.291 0.000 0.976 88 T CB 1.589 70.543 68.868 0.144 0.000 0.970 88 T HN 0.101 nan 8.240 nan 0.000 0.438 89 V N 3.766 123.856 119.914 0.294 0.000 2.637 89 V HA 0.238 4.337 4.120 -0.035 0.000 0.296 89 V C 0.125 176.232 176.094 0.022 0.000 1.046 89 V CA -0.111 62.193 62.300 0.007 0.000 1.066 89 V CB 1.155 32.937 31.823 -0.069 0.000 0.968 89 V HN 0.785 nan 8.190 nan 0.000 0.483 90 Q N 3.766 123.548 119.800 -0.030 0.000 2.331 90 Q HA 0.576 4.895 4.340 -0.035 0.000 0.267 90 Q C -0.835 175.156 176.000 -0.015 0.000 1.006 90 Q CA -0.115 55.683 55.803 -0.008 0.000 0.818 90 Q CB 1.987 30.723 28.738 -0.004 0.000 1.276 90 Q HN 0.680 nan 8.270 nan 0.000 0.450 91 I N 3.001 123.572 120.570 0.001 0.000 2.347 91 I HA 0.284 4.433 4.170 -0.035 0.000 0.283 91 I C -0.437 175.682 176.117 0.003 0.000 1.058 91 I CA -0.665 60.642 61.300 0.012 0.000 1.202 91 I CB 0.670 38.683 38.000 0.022 0.000 1.386 91 I HN 0.269 nan 8.210 nan 0.000 0.475 92 K N 5.749 126.150 120.400 0.001 0.000 2.339 92 K HA 0.375 4.674 4.320 -0.035 0.000 0.264 92 K C 0.006 176.598 176.600 -0.014 0.000 0.986 92 K CA -0.283 55.997 56.287 -0.011 0.000 0.866 92 K CB 0.555 33.049 32.500 -0.011 0.000 1.103 92 K HN 0.401 nan 8.250 nan 0.000 0.441 93 N N 2.239 120.922 118.700 -0.028 0.000 2.716 93 N HA -0.221 4.498 4.740 -0.035 0.000 0.250 93 N C -1.540 173.959 175.510 -0.019 0.000 1.033 93 N CA 1.233 54.267 53.050 -0.028 0.000 0.727 93 N CB -0.843 37.634 38.487 -0.017 0.000 0.950 93 N HN 0.677 nan 8.380 nan 0.000 0.541 94 K N -0.527 119.872 120.400 -0.001 0.000 2.426 94 K HA 0.678 4.976 4.320 -0.035 0.000 0.251 94 K C -0.553 176.101 176.600 0.090 0.000 0.941 94 K CA -0.713 55.591 56.287 0.029 0.000 0.808 94 K CB 2.150 34.697 32.500 0.078 0.000 1.265 94 K HN -0.033 nan 8.250 nan 0.000 0.432 95 S N 0.755 116.539 115.700 0.140 0.000 2.677 95 S HA 0.329 4.778 4.470 -0.035 0.000 0.304 95 S C -1.253 173.500 174.600 0.255 0.000 1.108 95 S CA -0.752 57.551 58.200 0.172 0.000 0.944 95 S CB 1.102 64.400 63.200 0.164 0.000 1.127 95 S HN 0.778 nan 8.310 nan 0.000 0.511 96 D N 0.370 120.881 120.400 0.186 0.000 2.760 96 D HA -0.109 4.510 4.640 -0.035 0.000 0.244 96 D C -1.094 175.270 176.300 0.106 0.000 1.123 96 D CA 0.491 54.586 54.000 0.158 0.000 0.719 96 D CB -1.520 39.386 40.800 0.176 0.000 1.045 96 D HN 0.193 nan 8.370 nan 0.000 0.426 97 V N 0.484 120.442 119.914 0.073 0.000 2.540 97 V HA 0.522 4.620 4.120 -0.035 0.000 0.302 97 V C 0.532 176.634 176.094 0.014 0.000 1.035 97 V CA -0.426 61.869 62.300 -0.009 0.000 0.873 97 V CB 2.462 34.290 31.823 0.008 0.000 0.992 97 V HN 0.162 nan 8.190 nan 0.000 0.428 98 T N 6.027 120.573 114.554 -0.013 0.000 2.770 98 T HA 0.573 4.901 4.350 -0.035 0.000 0.283 98 T C -0.458 174.241 174.700 -0.001 0.000 0.988 98 T CA -0.279 61.829 62.100 0.013 0.000 0.957 98 T CB 0.835 69.719 68.868 0.026 0.000 0.930 98 T HN 0.301 nan 8.240 nan 0.000 0.443 99 I N 4.125 124.700 120.570 0.009 0.000 2.354 99 I HA 0.398 4.547 4.170 -0.035 0.000 0.286 99 I C 0.168 176.297 176.117 0.021 0.000 1.007 99 I CA -0.655 60.658 61.300 0.021 0.000 1.167 99 I CB 0.879 38.893 38.000 0.022 0.000 1.320 99 I HN 0.477 nan 8.210 nan 0.000 0.458 100 K N 4.158 124.584 120.400 0.043 0.000 2.376 100 K HA 0.556 4.854 4.320 -0.035 0.000 0.257 100 K C 0.251 176.908 176.600 0.095 0.000 0.939 100 K CA -0.585 55.724 56.287 0.035 0.000 0.809 100 K CB 2.656 35.163 32.500 0.011 0.000 1.121 100 K HN 0.739 nan 8.250 nan 0.000 0.425 101 G N 1.461 110.324 108.800 0.105 0.000 2.403 101 G HA2 0.407 4.346 3.960 -0.035 0.000 0.259 101 G HA3 0.407 4.346 3.960 -0.035 0.000 0.259 101 G C -0.028 174.923 174.900 0.084 0.000 1.244 101 G CA -0.435 44.770 45.100 0.175 0.000 0.849 101 G HN 0.655 nan 8.290 nan 0.000 0.532 102 A N 2.395 125.249 122.820 0.056 0.000 2.406 102 A HA 0.352 4.651 4.320 -0.035 0.000 0.243 102 A C 0.816 178.407 177.584 0.011 0.000 1.082 102 A CA -0.380 51.661 52.037 0.007 0.000 0.786 102 A CB 0.120 19.102 19.000 -0.031 0.000 1.029 102 A HN 0.852 nan 8.150 nan 0.000 0.495 103 N N 0.066 118.764 118.700 -0.003 0.000 2.411 103 N HA 0.327 5.046 4.740 -0.035 0.000 0.261 103 N C 1.159 176.675 175.510 0.010 0.000 1.248 103 N CA 1.815 54.866 53.050 0.003 0.000 0.885 103 N CB 0.185 38.665 38.487 -0.011 0.000 1.062 103 N HN 1.402 nan 8.380 nan 0.000 0.471 104 G N 1.537 110.358 108.800 0.034 0.000 2.176 104 G HA2 -0.300 3.639 3.960 -0.035 0.000 0.253 104 G HA3 -0.300 3.639 3.960 -0.035 0.000 0.253 104 G C 0.164 175.096 174.900 0.055 0.000 0.979 104 G CA 0.390 45.516 45.100 0.043 0.000 0.641 104 G HN 1.062 nan 8.290 nan 0.000 0.530 105 S N -0.134 115.597 115.700 0.051 0.000 2.585 105 S HA 0.793 5.242 4.470 -0.035 0.000 0.273 105 S C 0.167 174.884 174.600 0.195 0.000 1.339 105 S CA 0.793 59.026 58.200 0.054 0.000 1.028 105 S CB 2.096 65.297 63.200 0.001 0.000 0.906 105 S HN 2.075 nan 8.310 nan 0.000 0.528 106 A N 0.914 123.892 122.820 0.264 0.000 2.520 106 A HA 0.827 5.126 4.320 -0.035 0.000 0.298 106 A C -0.589 177.172 177.584 0.295 0.000 1.051 106 A CA -0.471 51.756 52.037 0.317 0.000 0.690 106 A CB 1.279 20.469 19.000 0.316 0.000 1.281 106 A HN 1.758 nan 8.150 nan 0.000 0.402 107 A N 1.090 123.934 122.820 0.041 0.000 2.355 107 A HA 0.684 4.983 4.320 -0.035 0.000 0.317 107 A C -0.269 177.010 177.584 -0.508 0.000 1.094 107 A CA -0.580 51.180 52.037 -0.462 0.000 0.764 107 A CB 0.965 19.148 19.000 -1.360 0.000 1.230 107 A HN 0.866 nan 8.150 nan 0.000 0.448 108 N N 1.167 119.448 118.700 -0.697 0.000 2.546 108 N HA 0.405 5.124 4.740 -0.035 0.000 0.286 108 N C -1.068 174.220 175.510 -0.370 0.000 1.259 108 N CA -0.194 52.400 53.050 -0.760 0.000 0.939 108 N CB -0.411 37.046 38.487 -1.716 0.000 1.243 108 N HN 0.538 nan 8.380 nan 0.000 0.511 109 F N -2.664 117.126 119.950 -0.268 0.000 2.613 109 F HA 0.863 5.366 4.527 -0.040 0.000 0.310 109 F C 0.375 176.111 175.800 -0.107 0.000 1.085 109 F CA -1.420 56.462 58.000 -0.197 0.000 0.945 109 F CB 0.564 39.483 39.000 -0.135 0.000 1.298 109 F HN -0.135 nan 8.300 nan 0.000 0.455 110 G N 0.993 109.900 108.800 0.178 0.000 2.552 110 G HA2 0.743 4.682 3.960 -0.035 0.000 0.318 110 G HA3 0.743 4.682 3.960 -0.035 0.000 0.318 110 G C -1.439 173.593 174.900 0.220 0.000 1.240 110 G CA -1.080 44.084 45.100 0.107 0.000 1.002 110 G HN 0.768 nan 8.290 nan 0.000 0.493 111 I N -0.408 120.231 120.570 0.115 0.000 2.647 111 I HA 0.500 4.649 4.170 -0.035 0.000 0.295 111 I C -0.225 175.929 176.117 0.062 0.000 1.078 111 I CA -0.786 60.577 61.300 0.104 0.000 1.048 111 I CB 2.573 40.618 38.000 0.075 0.000 1.239 111 I HN 0.346 nan 8.210 nan 0.000 0.421 112 R N 5.098 125.630 120.500 0.053 0.000 2.575 112 R HA 0.717 5.036 4.340 -0.035 0.000 0.293 112 R C -2.048 174.264 176.300 0.020 0.000 0.983 112 R CA -0.512 55.608 56.100 0.034 0.000 0.887 112 R CB 2.255 32.575 30.300 0.034 0.000 1.184 112 R HN 0.466 nan 8.270 nan 0.000 0.445 113 V N 4.953 124.875 119.914 0.012 0.000 2.370 113 V HA 0.469 4.568 4.120 -0.035 0.000 0.283 113 V C -0.455 175.630 176.094 -0.014 0.000 1.023 113 V CA -0.652 61.647 62.300 -0.002 0.000 0.857 113 V CB 1.451 33.273 31.823 -0.003 0.000 0.985 113 V HN 0.534 nan 8.190 nan 0.000 0.443 114 V N 5.226 125.125 119.914 -0.025 0.000 2.760 114 V HA 0.966 5.065 4.120 -0.035 0.000 0.309 114 V C 0.374 176.442 176.094 -0.044 0.000 1.077 114 V CA 0.770 63.054 62.300 -0.028 0.000 0.910 114 V CB 1.301 33.114 31.823 -0.015 0.000 1.008 114 V HN 1.476 nan 8.190 nan 0.000 0.424 115 G N 5.537 114.312 108.800 -0.042 0.000 2.498 115 G HA2 -0.267 3.672 3.960 -0.035 0.000 0.245 115 G HA3 -0.267 3.672 3.960 -0.035 0.000 0.245 115 G C 0.085 174.934 174.900 -0.085 0.000 1.204 115 G CA 0.362 45.439 45.100 -0.038 0.000 0.933 115 G HN 1.532 nan 8.290 nan 0.000 0.574 116 N N 2.137 120.803 118.700 -0.055 0.000 3.103 116 N HA 0.531 5.249 4.740 -0.035 0.000 0.305 116 N C 0.057 175.439 175.510 -0.214 0.000 1.232 116 N CA 1.103 54.122 53.050 -0.051 0.000 1.190 116 N CB -0.726 37.807 38.487 0.077 0.000 1.461 116 N HN 1.317 nan 8.380 nan 0.000 0.538 117 A N 2.894 125.387 122.820 -0.546 0.000 2.353 117 A HA 0.569 4.868 4.320 -0.035 0.000 0.299 117 A C -1.117 176.078 177.584 -0.647 0.000 1.089 117 A CA -0.712 51.085 52.037 -0.399 0.000 0.736 117 A CB 0.999 19.895 19.000 -0.174 0.000 1.195 117 A HN 0.607 nan 8.150 nan 0.000 0.447 118 H N 1.113 120.205 119.070 0.037 0.000 2.928 118 H HA 0.423 4.960 4.556 -0.032 0.000 0.371 118 H C -0.376 174.982 175.328 0.050 0.000 1.186 118 H CA -0.509 55.556 56.048 0.028 0.000 1.134 118 H CB 1.639 31.412 29.762 0.018 0.000 1.824 118 H HN 0.860 nan 8.280 nan 0.000 0.554 119 N N 0.689 119.492 118.700 0.170 0.000 2.621 119 N HA -0.169 4.549 4.740 -0.035 0.000 0.269 119 N C -1.898 173.686 175.510 0.123 0.000 1.154 119 N CA 0.312 53.443 53.050 0.134 0.000 0.696 119 N CB -1.095 37.467 38.487 0.124 0.000 0.878 119 N HN 0.366 nan 8.380 nan 0.000 0.550 120 V N 3.678 123.664 119.914 0.121 0.000 2.588 120 V HA 0.584 4.683 4.120 -0.035 0.000 0.304 120 V C 0.595 176.772 176.094 0.139 0.000 1.042 120 V CA -0.700 61.664 62.300 0.106 0.000 0.877 120 V CB 1.918 33.783 31.823 0.069 0.000 0.996 120 V HN 0.287 nan 8.190 nan 0.000 0.425 121 I N 5.441 126.085 120.570 0.124 0.000 2.404 121 I HA 0.541 4.690 4.170 -0.035 0.000 0.293 121 I C -0.791 175.340 176.117 0.022 0.000 0.992 121 I CA -0.445 60.927 61.300 0.119 0.000 1.149 121 I CB 1.860 39.959 38.000 0.166 0.000 1.315 121 I HN 0.425 nan 8.210 nan 0.000 0.446 122 I N 6.210 126.758 120.570 -0.037 0.000 2.411 122 I HA 0.399 4.547 4.170 -0.035 0.000 0.284 122 I C -0.539 175.490 176.117 -0.146 0.000 1.012 122 I CA -0.299 60.963 61.300 -0.063 0.000 1.119 122 I CB 1.583 39.559 38.000 -0.039 0.000 1.261 122 I HN 0.586 nan 8.210 nan 0.000 0.448 123 Q N 4.880 124.603 119.800 -0.128 0.000 2.345 123 Q HA 0.334 4.653 4.340 -0.035 0.000 0.275 123 Q C -0.140 175.815 176.000 -0.076 0.000 1.063 123 Q CA -0.599 55.099 55.803 -0.174 0.000 0.819 123 Q CB 1.711 30.292 28.738 -0.263 0.000 1.356 123 Q HN 0.573 nan 8.270 nan 0.000 0.418 124 N N 1.542 120.214 118.700 -0.047 0.000 2.714 124 N HA -0.157 4.562 4.740 -0.035 0.000 0.250 124 N C -1.230 174.305 175.510 0.042 0.000 1.117 124 N CA 1.047 54.100 53.050 0.005 0.000 0.719 124 N CB -0.238 38.238 38.487 -0.019 0.000 1.081 124 N HN 0.503 nan 8.380 nan 0.000 0.557 125 M N 0.183 119.796 119.600 0.022 0.000 2.233 125 M HA 0.254 4.713 4.480 -0.035 0.000 0.355 125 M C 0.217 176.540 176.300 0.037 0.000 1.191 125 M CA 0.066 55.382 55.300 0.026 0.000 1.101 125 M CB 1.058 33.627 32.600 -0.050 0.000 1.592 125 M HN -0.014 nan 8.290 nan 0.000 0.461 126 T N 5.059 119.666 114.554 0.087 0.000 2.770 126 T HA 0.657 4.985 4.350 -0.035 0.000 0.297 126 T C 0.021 174.769 174.700 0.082 0.000 0.997 126 T CA -0.315 61.871 62.100 0.143 0.000 0.949 126 T CB 0.340 69.379 68.868 0.284 0.000 0.941 126 T HN 0.446 nan 8.240 nan 0.000 0.457 127 I N 2.943 123.466 120.570 -0.078 0.000 2.411 127 I HA 0.623 4.772 4.170 -0.035 0.000 0.284 127 I C 0.522 176.327 176.117 -0.519 0.000 1.012 127 I CA -0.635 60.522 61.300 -0.238 0.000 1.119 127 I CB 1.776 39.623 38.000 -0.255 0.000 1.261 127 I HN 0.689 nan 8.210 nan 0.000 0.448 128 G N 5.451 113.886 108.800 -0.609 0.000 2.620 128 G HA2 0.624 4.563 3.960 -0.035 0.000 0.301 128 G HA3 0.624 4.563 3.960 -0.035 0.000 0.301 128 G C -0.253 174.261 174.900 -0.644 0.000 1.347 128 G CA -0.809 43.424 45.100 -1.445 0.000 0.971 128 G HN 0.637 nan 8.290 nan 0.000 0.488 129 L N 0.374 121.183 121.223 -0.691 0.000 3.762 129 L HA -0.186 4.133 4.340 -0.035 0.000 0.460 129 L C 0.272 177.173 176.870 0.053 0.000 1.255 129 L CA -0.136 54.549 54.840 -0.258 0.000 0.783 129 L CB -1.411 40.637 42.059 -0.018 0.000 1.600 129 L HN 0.401 nan 8.230 nan 0.000 0.862 130 L N 0.240 121.491 121.223 0.047 0.000 2.439 130 L HA 0.163 4.482 4.340 -0.035 0.000 0.269 130 L C 1.090 178.049 176.870 0.148 0.000 1.179 130 L CA -0.102 54.775 54.840 0.061 0.000 0.828 130 L CB 0.441 42.518 42.059 0.029 0.000 1.106 130 L HN 0.331 nan 8.230 nan 0.000 0.467 131 Q N 0.904 120.718 119.800 0.022 0.000 2.354 131 Q HA 0.374 4.693 4.340 -0.035 0.000 0.244 131 Q C 0.852 176.843 176.000 -0.015 0.000 0.969 131 Q CA 0.472 56.264 55.803 -0.019 0.000 0.885 131 Q CB 0.979 29.678 28.738 -0.066 0.000 1.241 131 Q HN 0.928 nan 8.270 nan 0.000 0.461 132 G N -0.152 108.629 108.800 -0.033 0.000 2.336 132 G HA2 -0.103 3.836 3.960 -0.035 0.000 0.194 132 G HA3 -0.103 3.836 3.960 -0.035 0.000 0.194 132 G C 0.628 175.546 174.900 0.029 0.000 0.999 132 G CA -0.130 44.967 45.100 -0.006 0.000 0.669 132 G HN 1.224 nan 8.290 nan 0.000 0.482 133 G N 0.725 109.533 108.800 0.013 0.000 2.620 133 G HA2 -0.423 3.516 3.960 -0.035 0.000 0.315 133 G HA3 -0.423 3.516 3.960 -0.035 0.000 0.315 133 G C 0.960 175.873 174.900 0.021 0.000 1.179 133 G CA 1.543 46.653 45.100 0.018 0.000 0.971 133 G HN 1.392 nan 8.290 nan 0.000 0.544 134 E N 0.545 120.764 120.200 0.031 0.000 2.265 134 E HA -0.112 4.217 4.350 -0.035 0.000 0.196 134 E C 1.323 177.949 176.600 0.044 0.000 0.996 134 E CA 1.407 57.826 56.400 0.032 0.000 0.832 134 E CB -0.150 29.566 29.700 0.026 0.000 0.756 134 E HN 0.502 nan 8.360 nan 0.000 0.491 135 D N -0.247 120.179 120.400 0.043 0.000 2.339 135 D HA 0.049 4.668 4.640 -0.035 0.000 0.217 135 D C 0.031 176.360 176.300 0.048 0.000 1.050 135 D CA 0.255 54.279 54.000 0.039 0.000 0.856 135 D CB 0.617 41.433 40.800 0.028 0.000 0.922 135 D HN 0.123 nan 8.370 nan 0.000 0.518 136 A N 1.213 124.071 122.820 0.064 0.000 3.074 136 A HA 0.040 4.339 4.320 -0.035 0.000 0.251 136 A C 0.239 177.889 177.584 0.109 0.000 1.695 136 A CA -0.273 51.816 52.037 0.087 0.000 1.343 136 A CB -0.295 18.784 19.000 0.132 0.000 1.078 136 A HN -0.157 nan 8.150 nan 0.000 0.644 137 D N 0.031 120.482 120.400 0.085 0.000 2.304 137 D HA 0.283 4.901 4.640 -0.035 0.000 0.250 137 D C 0.855 177.194 176.300 0.064 0.000 1.107 137 D CA 0.240 54.292 54.000 0.086 0.000 0.885 137 D CB 1.441 42.282 40.800 0.068 0.000 1.192 137 D HN 0.267 nan 8.370 nan 0.000 0.436 138 S N 2.319 118.049 115.700 0.050 0.000 2.327 138 S HA 0.157 4.606 4.470 -0.035 0.000 0.213 138 S C 0.909 175.497 174.600 -0.019 0.000 1.032 138 S CA 0.351 58.544 58.200 -0.012 0.000 0.960 138 S CB 0.305 63.461 63.200 -0.073 0.000 0.900 138 S HN 0.501 nan 8.310 nan 0.000 0.469 139 I N 1.142 121.701 120.570 -0.018 0.000 2.476 139 I HA 0.346 4.495 4.170 -0.035 0.000 0.281 139 I C -0.838 175.290 176.117 0.019 0.000 1.040 139 I CA -0.151 61.146 61.300 -0.005 0.000 1.094 139 I CB 1.936 39.921 38.000 -0.025 0.000 1.219 139 I HN 0.061 nan 8.210 nan 0.000 0.450 140 S N 7.595 123.313 115.700 0.029 0.000 2.519 140 S HA 0.747 5.196 4.470 -0.035 0.000 0.309 140 S C -0.898 173.722 174.600 0.032 0.000 1.100 140 S CA -0.515 57.707 58.200 0.038 0.000 1.059 140 S CB 0.857 64.081 63.200 0.039 0.000 1.008 140 S HN 0.460 nan 8.310 nan 0.000 0.478 141 L N 4.046 125.293 121.223 0.039 0.000 2.341 141 L HA 0.680 4.999 4.340 -0.035 0.000 0.278 141 L C -0.195 176.695 176.870 0.033 0.000 1.005 141 L CA -0.527 54.331 54.840 0.030 0.000 0.818 141 L CB 1.758 43.838 42.059 0.035 0.000 1.259 141 L HN 0.670 nan 8.230 nan 0.000 0.418 142 E N 1.838 122.047 120.200 0.016 0.000 2.274 142 E HA 0.466 4.795 4.350 -0.035 0.000 0.269 142 E C -0.586 176.018 176.600 0.008 0.000 0.891 142 E CA -0.577 55.831 56.400 0.012 0.000 0.784 142 E CB 1.994 31.690 29.700 -0.007 0.000 1.225 142 E HN 0.723 nan 8.360 nan 0.000 0.412 143 G N 3.202 112.019 108.800 0.028 0.000 2.503 143 G HA2 0.328 4.267 3.960 -0.035 0.000 0.257 143 G HA3 0.328 4.267 3.960 -0.035 0.000 0.257 143 G C -0.321 174.587 174.900 0.013 0.000 1.214 143 G CA -0.181 44.939 45.100 0.033 0.000 0.839 143 G HN 0.788 nan 8.290 nan 0.000 0.559 144 N N -2.241 116.468 118.700 0.015 0.000 3.418 144 N HA 0.232 4.951 4.740 -0.035 0.000 0.316 144 N C 1.248 176.768 175.510 0.017 0.000 1.601 144 N CA -0.010 53.044 53.050 0.006 0.000 0.805 144 N CB 0.718 39.200 38.487 -0.008 0.000 1.873 144 N HN 0.419 nan 8.380 nan 0.000 0.615 145 S N -0.570 115.137 115.700 0.012 0.000 2.469 145 S HA -0.171 4.278 4.470 -0.035 0.000 0.238 145 S C 1.720 176.333 174.600 0.021 0.000 0.998 145 S CA 1.511 59.721 58.200 0.016 0.000 0.957 145 S CB -0.736 62.471 63.200 0.011 0.000 0.764 145 S HN 0.632 nan 8.310 nan 0.000 0.514 146 S N 0.319 116.030 115.700 0.019 0.000 2.501 146 S HA 0.545 4.994 4.470 -0.035 0.000 0.220 146 S C 0.959 175.584 174.600 0.042 0.000 0.997 146 S CA 0.225 58.440 58.200 0.024 0.000 0.919 146 S CB -0.180 63.028 63.200 0.014 0.000 0.778 146 S HN 1.251 nan 8.310 nan 0.000 0.523 147 G N -0.211 108.617 108.800 0.047 0.000 2.356 147 G HA2 0.415 4.354 3.960 -0.035 0.000 0.300 147 G HA3 0.415 4.354 3.960 -0.035 0.000 0.300 147 G C -2.407 172.536 174.900 0.072 0.000 1.331 147 G CA -0.970 44.178 45.100 0.081 0.000 0.905 147 G HN 0.183 nan 8.290 nan 0.000 0.587 148 E N 0.655 120.931 120.200 0.127 0.000 2.199 148 E HA 0.573 4.902 4.350 -0.035 0.000 0.265 148 E C -2.584 174.051 176.600 0.058 0.000 0.882 148 E CA -1.615 54.855 56.400 0.116 0.000 0.759 148 E CB 2.382 32.207 29.700 0.209 0.000 1.148 148 E HN 0.311 nan 8.360 nan 0.000 0.412 149 P HA 0.018 nan 4.420 nan 0.000 0.266 149 P C -0.859 176.374 177.300 -0.112 0.000 1.195 149 P CA 0.060 63.053 63.100 -0.179 0.000 0.768 149 P CB 0.670 32.310 31.700 -0.101 0.000 0.838 150 S N 0.819 116.508 115.700 -0.019 0.000 2.579 150 S HA 0.538 4.987 4.470 -0.035 0.000 0.272 150 S C -1.109 173.528 174.600 0.061 0.000 1.141 150 S CA -1.050 57.085 58.200 -0.108 0.000 0.843 150 S CB 1.333 64.307 63.200 -0.377 0.000 1.122 150 S HN 0.354 nan 8.310 nan 0.000 0.468 151 K N 0.696 121.130 120.400 0.057 0.000 3.939 151 K HA -0.102 4.197 4.320 -0.035 0.000 0.281 151 K C -0.925 175.744 176.600 0.115 0.000 0.981 151 K CA 0.531 56.878 56.287 0.101 0.000 0.833 151 K CB -1.520 31.032 32.500 0.085 0.000 1.501 151 K HN 0.594 nan 8.250 nan 0.000 0.445 152 I N 0.608 121.252 120.570 0.124 0.000 2.474 152 I HA 0.330 4.478 4.170 -0.035 0.000 0.294 152 I C -0.016 176.247 176.117 0.244 0.000 1.005 152 I CA -0.437 60.951 61.300 0.147 0.000 1.113 152 I CB 1.291 39.345 38.000 0.090 0.000 1.289 152 I HN 0.274 nan 8.210 nan 0.000 0.436 153 W N 6.963 128.281 121.300 0.030 0.000 2.393 153 W HA 0.579 5.217 4.660 -0.036 0.000 0.315 153 W C -1.363 175.169 176.519 0.022 0.000 1.009 153 W CA -1.153 56.210 57.345 0.030 0.000 1.313 153 W CB 1.328 30.816 29.460 0.047 0.000 1.269 153 W HN 0.116 nan 8.180 nan 0.000 0.420 154 V N 6.546 126.479 119.914 0.032 0.000 2.318 154 V HA 0.239 4.338 4.120 -0.035 0.000 0.271 154 V C -0.654 175.271 176.094 -0.281 0.000 1.030 154 V CA -0.307 61.917 62.300 -0.127 0.000 0.844 154 V CB 0.908 32.707 31.823 -0.040 0.000 1.015 154 V HN 0.458 nan 8.190 nan 0.000 0.460 155 D N 1.879 121.997 120.400 -0.470 0.000 2.879 155 D HA 0.513 5.132 4.640 -0.035 0.000 0.236 155 D C 0.016 176.173 176.300 -0.239 0.000 1.171 155 D CA -0.509 53.180 54.000 -0.519 0.000 0.868 155 D CB 0.968 41.001 40.800 -1.278 0.000 1.598 155 D HN 0.679 nan 8.370 nan 0.000 0.497 156 H N 1.081 120.057 119.070 -0.157 0.000 2.713 156 H HA -0.183 4.352 4.556 -0.035 0.000 0.311 156 H C -0.595 174.690 175.328 -0.071 0.000 1.175 156 H CA 0.817 56.812 56.048 -0.089 0.000 1.143 156 H CB -1.166 28.512 29.762 -0.141 0.000 1.434 156 H HN 0.316 nan 8.280 nan 0.000 0.418 157 N N 0.219 118.917 118.700 -0.004 0.000 2.466 157 N HA 0.342 5.061 4.740 -0.035 0.000 0.294 157 N C -0.040 175.493 175.510 0.039 0.000 1.129 157 N CA -0.336 52.717 53.050 0.004 0.000 0.931 157 N CB 1.715 40.172 38.487 -0.049 0.000 1.193 157 N HN 0.079 nan 8.380 nan 0.000 0.500 158 T N 0.749 115.337 114.554 0.057 0.000 2.786 158 T HA 0.421 4.750 4.350 -0.035 0.000 0.283 158 T C -0.332 174.360 174.700 -0.014 0.000 0.992 158 T CA -0.481 61.663 62.100 0.074 0.000 0.954 158 T CB 1.082 70.054 68.868 0.173 0.000 0.934 158 T HN 0.090 nan 8.240 nan 0.000 0.440 159 V N 5.648 125.485 119.914 -0.129 0.000 2.531 159 V HA 0.789 4.888 4.120 -0.035 0.000 0.301 159 V C -0.799 175.089 176.094 -0.343 0.000 1.034 159 V CA -0.944 61.193 62.300 -0.272 0.000 0.865 159 V CB 0.936 32.543 31.823 -0.360 0.000 0.995 159 V HN 0.886 nan 8.190 nan 0.000 0.424 160 F N 2.818 122.478 119.950 -0.484 0.000 2.645 160 F HA 1.029 5.538 4.527 -0.030 0.000 0.310 160 F C -0.190 175.378 175.800 -0.387 0.000 1.102 160 F CA -0.246 57.393 58.000 -0.602 0.000 0.952 160 F CB 1.443 39.617 39.000 -1.376 0.000 1.326 160 F HN 0.662 nan 8.300 nan 0.000 0.456 161 A N 0.872 123.476 122.820 -0.360 0.000 3.069 161 A HA 0.866 5.165 4.320 -0.035 0.000 0.173 161 A C -0.988 176.260 177.584 -0.560 0.000 0.939 161 A CA 0.166 51.710 52.037 -0.821 0.000 1.472 161 A CB 0.541 18.628 19.000 -1.521 0.000 2.157 161 A HN 1.328 nan 8.150 nan 0.000 0.821 162 S N -1.603 113.684 115.700 -0.689 0.000 2.556 162 S HA 0.537 4.986 4.470 -0.035 0.000 0.271 162 S C -0.869 173.653 174.600 -0.131 0.000 1.135 162 S CA -0.480 57.580 58.200 -0.235 0.000 0.858 162 S CB 1.375 64.557 63.200 -0.030 0.000 1.114 162 S HN 0.564 nan 8.310 nan 0.000 0.468 163 L N 2.708 123.907 121.223 -0.040 0.000 2.591 163 L HA 0.309 4.628 4.340 -0.035 0.000 0.228 163 L C 1.178 178.061 176.870 0.021 0.000 1.133 163 L CA 0.917 55.750 54.840 -0.012 0.000 0.880 163 L CB -0.941 41.118 42.059 0.001 0.000 1.033 163 L HN 0.695 nan 8.230 nan 0.000 0.450 164 T N 1.310 115.897 114.554 0.055 0.000 2.928 164 T HA 0.035 4.364 4.350 -0.035 0.000 0.305 164 T C 0.610 175.335 174.700 0.042 0.000 1.035 164 T CA 0.197 62.333 62.100 0.059 0.000 1.145 164 T CB 0.220 69.143 68.868 0.091 0.000 0.963 164 T HN 0.116 nan 8.240 nan 0.000 0.545 165 K N 2.966 123.364 120.400 -0.005 0.000 2.300 165 K HA 0.327 4.625 4.320 -0.035 0.000 0.264 165 K C -0.348 176.200 176.600 -0.088 0.000 1.083 165 K CA -0.570 55.681 56.287 -0.060 0.000 0.958 165 K CB 0.421 32.882 32.500 -0.065 0.000 1.318 165 K HN 0.573 nan 8.250 nan 0.000 0.448 166 c N 1.760 120.273 118.600 -0.144 0.000 2.644 166 c HA 0.057 4.606 4.570 -0.035 0.000 0.417 166 c C 1.396 175.369 174.090 -0.194 0.000 1.304 166 c CA -0.509 55.744 56.329 -0.127 0.000 2.035 166 c CB 0.414 42.856 42.510 -0.113 0.000 2.673 166 c HN 0.755 nan 8.230 nan 0.000 0.602 167 S N 1.616 117.284 115.700 -0.053 0.000 2.544 167 S HA 0.372 4.821 4.470 -0.035 0.000 0.290 167 S C 1.320 175.879 174.600 -0.069 0.000 1.276 167 S CA 0.997 59.172 58.200 -0.041 0.000 1.075 167 S CB -0.286 62.937 63.200 0.037 0.000 0.849 167 S HN 1.814 nan 8.310 nan 0.000 0.494 168 G N 3.415 112.119 108.800 -0.160 0.000 2.205 168 G HA2 -0.267 3.672 3.960 -0.035 0.000 0.261 168 G HA3 -0.267 3.672 3.960 -0.035 0.000 0.261 168 G C 0.824 175.321 174.900 -0.672 0.000 0.980 168 G CA 0.291 45.278 45.100 -0.189 0.000 0.632 168 G HN 1.472 nan 8.290 nan 0.000 0.533 169 A N 0.067 122.230 122.820 -1.096 0.000 2.208 169 A HA 0.571 4.870 4.320 -0.035 0.000 0.209 169 A C 2.623 179.776 177.584 -0.718 0.000 1.161 169 A CA 1.746 52.824 52.037 -1.598 0.000 0.782 169 A CB -0.573 17.335 19.000 -1.819 0.000 0.816 169 A HN 2.580 nan 8.150 nan 0.000 0.477 170 G N 0.038 108.570 108.800 -0.447 0.000 2.550 170 G HA2 -0.313 3.626 3.960 -0.035 0.000 0.277 170 G HA3 -0.313 3.626 3.960 -0.035 0.000 0.277 170 G C 0.104 174.864 174.900 -0.233 0.000 1.190 170 G CA 0.404 45.349 45.100 -0.259 0.000 0.971 170 G HN 0.291 nan 8.290 nan 0.000 0.559 171 D N 1.785 122.085 120.400 -0.167 0.000 2.388 171 D HA 0.506 5.125 4.640 -0.035 0.000 0.221 171 D C 1.126 177.349 176.300 -0.127 0.000 1.133 171 D CA 0.919 54.842 54.000 -0.129 0.000 0.831 171 D CB 0.327 41.080 40.800 -0.079 0.000 0.962 171 D HN 0.923 nan 8.370 nan 0.000 0.502 172 A N 0.151 122.860 122.820 -0.185 0.000 3.201 172 A HA 0.321 4.620 4.320 -0.035 0.000 0.312 172 A C 1.387 178.826 177.584 -0.242 0.000 1.011 172 A CA -0.382 51.565 52.037 -0.150 0.000 0.987 172 A CB 0.259 19.204 19.000 -0.093 0.000 1.060 172 A HN -0.089 nan 8.150 nan 0.000 0.505 173 S N -0.028 115.497 115.700 -0.292 0.000 2.402 173 S HA 0.172 4.621 4.470 -0.035 0.000 0.229 173 S C 0.164 174.315 174.600 -0.749 0.000 1.021 173 S CA 1.260 59.187 58.200 -0.455 0.000 0.974 173 S CB -0.197 62.817 63.200 -0.311 0.000 0.800 173 S HN 0.628 nan 8.310 nan 0.000 0.484 174 F N -0.823 119.070 119.950 -0.095 0.000 2.824 174 F HA 0.523 5.028 4.527 -0.038 0.000 0.330 174 F C 0.286 176.030 175.800 -0.092 0.000 1.175 174 F CA -1.190 56.742 58.000 -0.113 0.000 0.974 174 F CB 1.061 39.903 39.000 -0.264 0.000 1.430 174 F HN -0.182 nan 8.300 nan 0.000 0.507 175 D N -0.938 119.559 120.400 0.161 0.000 3.093 175 D HA 0.474 5.093 4.640 -0.035 0.000 0.200 175 D C -0.203 176.234 176.300 0.229 0.000 1.344 175 D CA -0.099 53.980 54.000 0.133 0.000 1.133 175 D CB 0.653 41.517 40.800 0.105 0.000 1.188 175 D HN 0.724 nan 8.370 nan 0.000 0.583 176 G N -1.594 107.334 108.800 0.214 0.000 2.503 176 G HA2 0.437 4.376 3.960 -0.035 0.000 0.257 176 G HA3 0.437 4.376 3.960 -0.035 0.000 0.257 176 G C 0.522 175.553 174.900 0.219 0.000 1.214 176 G CA 0.114 45.350 45.100 0.225 0.000 0.839 176 G HN 0.398 nan 8.290 nan 0.000 0.559 177 G N -0.060 108.748 108.800 0.014 0.000 2.664 177 G HA2 0.224 4.163 3.960 -0.035 0.000 0.216 177 G HA3 0.224 4.163 3.960 -0.035 0.000 0.216 177 G C 0.370 175.176 174.900 -0.156 0.000 1.243 177 G CA -0.100 44.777 45.100 -0.373 0.000 0.859 177 G HN 0.558 nan 8.290 nan 0.000 0.574 178 I N 1.987 122.516 120.570 -0.068 0.000 2.495 178 I HA 0.354 4.502 4.170 -0.035 0.000 0.277 178 I C -1.629 174.537 176.117 0.082 0.000 1.045 178 I CA -0.599 60.712 61.300 0.017 0.000 1.135 178 I CB 1.851 39.884 38.000 0.056 0.000 1.241 178 I HN 0.001 nan 8.210 nan 0.000 0.469 179 D N 7.790 128.235 120.400 0.075 0.000 2.340 179 D HA 0.722 5.340 4.640 -0.035 0.000 0.240 179 D C -0.375 175.987 176.300 0.102 0.000 1.001 179 D CA -0.298 53.763 54.000 0.101 0.000 0.888 179 D CB 2.283 43.138 40.800 0.091 0.000 1.310 179 D HN 0.425 nan 8.370 nan 0.000 0.474 180 M N -0.720 118.957 119.600 0.128 0.000 2.520 180 M HA 0.644 5.103 4.480 -0.035 0.000 0.283 180 M C -1.697 174.691 176.300 0.147 0.000 1.237 180 M CA -0.849 54.521 55.300 0.118 0.000 0.885 180 M CB 3.341 36.007 32.600 0.110 0.000 1.727 180 M HN 0.280 nan 8.290 nan 0.000 0.468 181 K N 0.318 120.800 120.400 0.136 0.000 2.579 181 K HA 0.535 4.833 4.320 -0.035 0.000 0.284 181 K C -1.153 175.538 176.600 0.151 0.000 0.990 181 K CA -1.031 55.367 56.287 0.185 0.000 0.880 181 K CB 1.677 34.313 32.500 0.226 0.000 1.488 181 K HN 0.820 nan 8.250 nan 0.000 0.425 182 K N -0.024 120.490 120.400 0.190 0.000 3.117 182 K HA -0.219 4.080 4.320 -0.035 0.000 0.269 182 K C 0.450 177.109 176.600 0.098 0.000 1.098 182 K CA 0.816 57.184 56.287 0.135 0.000 0.785 182 K CB -1.959 30.599 32.500 0.096 0.000 1.242 182 K HN 1.249 nan 8.250 nan 0.000 0.491 183 G N -1.052 107.811 108.800 0.105 0.000 2.141 183 G HA2 -0.277 3.661 3.960 -0.035 0.000 0.231 183 G HA3 -0.277 3.661 3.960 -0.035 0.000 0.231 183 G C 0.198 175.220 174.900 0.204 0.000 0.984 183 G CA -0.152 45.019 45.100 0.119 0.000 0.660 183 G HN 0.265 nan 8.290 nan 0.000 0.525 184 V N 1.916 121.925 119.914 0.159 0.000 2.644 184 V HA 0.433 4.531 4.120 -0.035 0.000 0.305 184 V C 0.755 176.957 176.094 0.180 0.000 1.053 184 V CA 1.156 63.536 62.300 0.133 0.000 1.186 184 V CB 0.014 31.884 31.823 0.079 0.000 0.895 184 V HN 0.845 nan 8.190 nan 0.000 0.490 185 H N 1.094 120.227 119.070 0.105 0.000 2.895 185 H HA 0.690 5.224 4.556 -0.037 0.000 0.373 185 H C -0.516 174.914 175.328 0.170 0.000 1.174 185 H CA -1.222 54.871 56.048 0.076 0.000 1.144 185 H CB 0.780 30.612 29.762 0.116 0.000 1.793 185 H HN 0.678 nan 8.280 nan 0.000 0.551 186 H N -0.686 118.438 119.070 0.089 0.000 2.969 186 H HA 0.011 4.545 4.556 -0.036 0.000 0.347 186 H C -1.437 173.948 175.328 0.095 0.000 1.235 186 H CA 0.708 56.828 56.048 0.120 0.000 1.179 186 H CB -1.487 28.375 29.762 0.166 0.000 1.578 186 H HN 0.568 nan 8.280 nan 0.000 0.431 187 V N 1.384 121.386 119.914 0.146 0.000 2.656 187 V HA 0.519 4.617 4.120 -0.035 0.000 0.307 187 V C 0.515 176.672 176.094 0.104 0.000 1.051 187 V CA -0.580 61.784 62.300 0.107 0.000 0.893 187 V CB 2.485 34.330 31.823 0.036 0.000 0.999 187 V HN 0.469 nan 8.190 nan 0.000 0.426 188 T N 3.574 118.210 114.554 0.138 0.000 2.770 188 T HA 0.514 4.843 4.350 -0.035 0.000 0.283 188 T C -0.448 174.349 174.700 0.162 0.000 0.988 188 T CA -0.295 61.897 62.100 0.154 0.000 0.957 188 T CB 1.405 70.387 68.868 0.190 0.000 0.930 188 T HN 0.364 nan 8.240 nan 0.000 0.443 189 V N 4.690 124.581 119.914 -0.037 0.000 2.293 189 V HA 0.549 4.647 4.120 -0.035 0.000 0.275 189 V C 0.048 176.058 176.094 -0.140 0.000 1.021 189 V CA -0.641 61.614 62.300 -0.074 0.000 0.815 189 V CB 0.606 32.334 31.823 -0.158 0.000 1.025 189 V HN 1.026 nan 8.190 nan 0.000 0.448 190 S N 2.912 118.510 115.700 -0.170 0.000 2.536 190 S HA 0.704 5.153 4.470 -0.035 0.000 0.287 190 S C -0.438 173.973 174.600 -0.314 0.000 1.101 190 S CA -0.676 57.255 58.200 -0.447 0.000 0.950 190 S CB 1.157 64.056 63.200 -0.502 0.000 1.056 190 S HN 0.679 nan 8.310 nan 0.000 0.481 191 Y N -0.501 119.522 120.300 -0.462 0.000 4.079 191 Y HA -0.231 4.297 4.550 -0.036 0.000 0.223 191 Y C 0.248 175.875 175.900 -0.456 0.000 1.155 191 Y CA 0.518 58.281 58.100 -0.562 0.000 1.805 191 Y CB -2.320 35.459 38.460 -1.134 0.000 1.571 191 Y HN 0.727 nan 8.280 nan 0.000 0.654 192 N N 0.261 118.816 118.700 -0.241 0.000 2.524 192 N HA 0.245 4.964 4.740 -0.035 0.000 0.283 192 N C -0.816 174.638 175.510 -0.093 0.000 1.142 192 N CA -0.346 52.623 53.050 -0.135 0.000 0.984 192 N CB 0.974 39.397 38.487 -0.107 0.000 1.155 192 N HN 0.157 nan 8.380 nan 0.000 0.467 193 Y N 1.607 121.828 120.300 -0.131 0.000 2.338 193 Y HA 0.378 4.908 4.550 -0.034 0.000 0.328 193 Y C -1.219 174.691 175.900 0.015 0.000 0.965 193 Y CA -1.157 56.898 58.100 -0.075 0.000 1.208 193 Y CB 0.469 38.937 38.460 0.014 0.000 1.132 193 Y HN 0.110 nan 8.280 nan 0.000 0.469 194 V N 9.080 129.072 119.914 0.129 0.000 2.409 194 V HA 0.455 4.554 4.120 -0.035 0.000 0.291 194 V C -1.020 175.129 176.094 0.091 0.000 1.020 194 V CA -0.791 61.500 62.300 -0.016 0.000 0.848 194 V CB 0.688 32.523 31.823 0.020 0.000 0.990 194 V HN 0.649 nan 8.190 nan 0.000 0.430 195 Y N 2.420 122.637 120.300 -0.139 0.000 2.615 195 Y HA 0.642 5.172 4.550 -0.032 0.000 0.341 195 Y C 0.088 176.013 175.900 0.041 0.000 1.089 195 Y CA -1.661 56.400 58.100 -0.064 0.000 1.049 195 Y CB 1.155 39.478 38.460 -0.229 0.000 1.296 195 Y HN 0.450 nan 8.280 nan 0.000 0.470 196 N N 0.328 119.135 118.700 0.179 0.000 2.705 196 N HA -0.286 4.433 4.740 -0.035 0.000 0.255 196 N C -1.886 173.610 175.510 -0.023 0.000 1.008 196 N CA 1.246 54.334 53.050 0.065 0.000 0.742 196 N CB -1.502 37.019 38.487 0.056 0.000 0.906 196 N HN 0.808 nan 8.380 nan 0.000 0.541 197 Y N -0.444 119.803 120.300 -0.089 0.000 2.421 197 Y HA 0.255 4.780 4.550 -0.041 0.000 0.339 197 Y C 1.306 177.177 175.900 -0.048 0.000 0.996 197 Y CA -0.716 57.318 58.100 -0.111 0.000 1.046 197 Y CB 1.366 39.753 38.460 -0.121 0.000 1.226 197 Y HN 0.030 nan 8.280 nan 0.000 0.445 198 Q N 2.421 122.163 119.800 -0.096 0.000 2.008 198 Q HA 0.036 4.355 4.340 -0.035 0.000 0.196 198 Q C -0.391 175.663 176.000 0.090 0.000 0.973 198 Q CA 1.052 56.852 55.803 -0.005 0.000 0.826 198 Q CB 0.213 28.920 28.738 -0.052 0.000 0.894 198 Q HN 0.424 nan 8.270 nan 0.000 0.439 199 K N 0.764 121.265 120.400 0.169 0.000 2.414 199 K HA 0.223 4.522 4.320 -0.035 0.000 0.251 199 K C 0.259 177.003 176.600 0.240 0.000 1.037 199 K CA -0.274 56.112 56.287 0.164 0.000 0.980 199 K CB 1.872 34.443 32.500 0.119 0.000 1.280 199 K HN -0.075 nan 8.250 nan 0.000 0.451 200 V N 1.303 121.274 119.914 0.096 0.000 2.255 200 V HA -0.061 4.038 4.120 -0.035 0.000 0.243 200 V C 0.613 176.666 176.094 -0.068 0.000 1.038 200 V CA 1.374 63.650 62.300 -0.040 0.000 1.008 200 V CB -0.037 31.691 31.823 -0.157 0.000 0.645 200 V HN 0.783 nan 8.190 nan 0.000 0.449 201 A N 0.042 122.827 122.820 -0.057 0.000 2.442 201 A HA 0.662 4.961 4.320 -0.035 0.000 0.284 201 A C -1.353 176.252 177.584 0.035 0.000 1.058 201 A CA -0.336 51.702 52.037 0.003 0.000 0.738 201 A CB 1.211 20.209 19.000 -0.004 0.000 1.242 201 A HN 0.215 nan 8.150 nan 0.000 0.421 202 L N 2.170 123.447 121.223 0.090 0.000 2.307 202 L HA 0.649 4.968 4.340 -0.035 0.000 0.282 202 L C -0.290 176.676 176.870 0.160 0.000 1.051 202 L CA -0.063 54.844 54.840 0.112 0.000 0.804 202 L CB 1.220 43.352 42.059 0.121 0.000 1.197 202 L HN 0.667 nan 8.230 nan 0.000 0.431 203 N N 3.730 122.533 118.700 0.170 0.000 2.690 203 N HA 0.527 5.246 4.740 -0.035 0.000 0.255 203 N C -0.920 174.716 175.510 0.210 0.000 1.195 203 N CA 0.335 53.511 53.050 0.210 0.000 0.790 203 N CB 1.162 39.810 38.487 0.268 0.000 1.216 203 N HN 0.909 nan 8.380 nan 0.000 0.528 204 G N 2.849 111.783 108.800 0.224 0.000 3.444 204 G HA2 -0.230 3.709 3.960 -0.035 0.000 0.685 204 G HA3 -0.230 3.709 3.960 -0.035 0.000 0.685 204 G C 0.075 175.105 174.900 0.216 0.000 1.145 204 G CA -0.189 45.061 45.100 0.250 0.000 0.973 204 G HN 0.549 nan 8.290 nan 0.000 0.525 205 Y N 1.247 121.625 120.300 0.129 0.000 2.475 205 Y HA 0.543 5.110 4.550 0.028 0.000 0.289 205 Y C 1.136 177.094 175.900 0.096 0.000 1.121 205 Y CA 0.852 59.010 58.100 0.097 0.000 1.257 205 Y CB 0.200 38.705 38.460 0.075 0.000 1.026 205 Y HN 1.483 nan 8.280 nan 0.000 0.555 206 S N -1.461 113.919 115.700 -0.533 0.000 2.636 206 S HA 0.238 4.686 4.470 -0.035 0.000 0.268 206 S C -0.562 173.945 174.600 -0.156 0.000 1.159 206 S CA -0.525 57.445 58.200 -0.384 0.000 0.815 206 S CB 0.885 63.741 63.200 -0.573 0.000 1.130 206 S HN 0.065 nan 8.310 nan 0.000 0.471 207 D N 1.477 121.838 120.400 -0.065 0.000 2.350 207 D HA 0.039 4.658 4.640 -0.035 0.000 0.216 207 D C 1.649 178.048 176.300 0.166 0.000 0.968 207 D CA 1.526 55.555 54.000 0.047 0.000 0.894 207 D CB -0.145 40.647 40.800 -0.014 0.000 0.909 207 D HN 0.613 nan 8.370 nan 0.000 0.520 208 S N -0.622 115.084 115.700 0.010 0.000 2.577 208 S HA -0.017 4.431 4.470 -0.035 0.000 0.219 208 S C 0.750 175.296 174.600 -0.090 0.000 0.962 208 S CA -0.482 57.716 58.200 -0.003 0.000 0.921 208 S CB 0.281 63.469 63.200 -0.019 0.000 0.789 208 S HN -0.150 nan 8.310 nan 0.000 0.497 209 D N 3.319 123.631 120.400 -0.148 0.000 2.801 209 D HA 0.110 4.729 4.640 -0.035 0.000 0.232 209 D C 1.510 177.483 176.300 -0.544 0.000 1.128 209 D CA 0.340 54.224 54.000 -0.194 0.000 1.003 209 D CB 0.080 40.800 40.800 -0.133 0.000 1.110 209 D HN 0.493 nan 8.370 nan 0.000 0.477 210 T N -1.783 112.434 114.554 -0.561 0.000 2.962 210 T HA -0.127 4.202 4.350 -0.035 0.000 0.270 210 T C 1.739 176.112 174.700 -0.544 0.000 1.088 210 T CA 0.658 62.265 62.100 -0.822 0.000 1.127 210 T CB -0.049 68.602 68.868 -0.361 0.000 0.883 210 T HN 0.176 nan 8.240 nan 0.000 0.493 211 K N 1.194 121.423 120.400 -0.285 0.000 2.211 211 K HA -0.046 4.253 4.320 -0.035 0.000 0.204 211 K C 2.228 178.751 176.600 -0.129 0.000 1.047 211 K CA 1.030 57.232 56.287 -0.143 0.000 0.935 211 K CB -0.289 32.188 32.500 -0.039 0.000 0.728 211 K HN 0.463 nan 8.250 nan 0.000 0.452 212 N N 0.910 119.494 118.700 -0.193 0.000 2.571 212 N HA -0.088 4.631 4.740 -0.035 0.000 0.189 212 N C 1.320 176.843 175.510 0.020 0.000 1.154 212 N CA 0.614 53.645 53.050 -0.033 0.000 0.907 212 N CB 0.179 38.723 38.487 0.095 0.000 0.977 212 N HN 0.184 nan 8.380 nan 0.000 0.449 213 S N -0.068 115.576 115.700 -0.093 0.000 2.419 213 S HA -0.090 4.359 4.470 -0.035 0.000 0.233 213 S C 1.999 176.611 174.600 0.019 0.000 1.016 213 S CA 0.882 59.103 58.200 0.035 0.000 0.974 213 S CB -0.179 63.017 63.200 -0.008 0.000 0.786 213 S HN 0.317 nan 8.310 nan 0.000 0.492 214 A N 1.698 124.510 122.820 -0.014 0.000 2.119 214 A HA 0.579 4.878 4.320 -0.035 0.000 0.217 214 A C 1.358 178.938 177.584 -0.007 0.000 1.153 214 A CA 0.553 52.569 52.037 -0.035 0.000 0.692 214 A CB -1.113 17.847 19.000 -0.067 0.000 0.799 214 A HN 0.892 nan 8.150 nan 0.000 0.458 215 A N 0.888 123.734 122.820 0.043 0.000 2.548 215 A HA 0.416 4.715 4.320 -0.035 0.000 0.247 215 A C 0.226 177.761 177.584 -0.082 0.000 1.067 215 A CA 0.155 52.221 52.037 0.047 0.000 0.757 215 A CB 0.013 19.081 19.000 0.112 0.000 0.996 215 A HN 0.331 nan 8.150 nan 0.000 0.504 216 R N 2.540 122.893 120.500 -0.246 0.000 2.507 216 R HA 0.438 4.756 4.340 -0.035 0.000 0.298 216 R C -1.353 174.671 176.300 -0.460 0.000 1.087 216 R CA -0.221 55.460 56.100 -0.698 0.000 0.917 216 R CB 1.314 30.765 30.300 -1.415 0.000 1.173 216 R HN 0.710 nan 8.270 nan 0.000 0.472 217 T N 0.996 115.531 114.554 -0.033 0.000 2.881 217 T HA 0.413 4.742 4.350 -0.035 0.000 0.290 217 T C -0.213 174.715 174.700 0.381 0.000 1.000 217 T CA -0.530 61.654 62.100 0.141 0.000 0.978 217 T CB 2.204 71.082 68.868 0.017 0.000 0.997 217 T HN 0.216 nan 8.240 nan 0.000 0.443 218 T N 3.255 117.965 114.554 0.260 0.000 2.772 218 T HA 0.450 4.779 4.350 -0.035 0.000 0.288 218 T C -1.043 173.680 174.700 0.037 0.000 0.994 218 T CA -0.468 61.787 62.100 0.258 0.000 0.951 218 T CB 0.105 69.096 68.868 0.205 0.000 0.933 218 T HN 0.432 nan 8.240 nan 0.000 0.447 219 Y N 3.773 124.166 120.300 0.155 0.000 2.342 219 Y HA 0.489 5.016 4.550 -0.039 0.000 0.338 219 Y C 0.686 176.504 175.900 -0.137 0.000 0.965 219 Y CA -0.945 57.184 58.100 0.048 0.000 1.159 219 Y CB 0.601 39.141 38.460 0.134 0.000 1.157 219 Y HN 0.810 nan 8.280 nan 0.000 0.486 220 H N -1.831 117.067 119.070 -0.286 0.000 2.930 220 H HA 0.491 5.026 4.556 -0.035 0.000 0.371 220 H C -0.663 174.314 175.328 -0.586 0.000 1.169 220 H CA -1.608 54.024 56.048 -0.693 0.000 1.157 220 H CB 0.912 29.829 29.762 -1.408 0.000 1.789 220 H HN 0.663 nan 8.280 nan 0.000 0.547 221 H N -0.896 117.802 119.070 -0.619 0.000 2.861 221 H HA -0.216 4.318 4.556 -0.036 0.000 0.289 221 H C -0.790 174.125 175.328 -0.687 0.000 1.176 221 H CA 1.006 56.630 56.048 -0.707 0.000 1.146 221 H CB -1.819 27.215 29.762 -1.214 0.000 1.330 221 H HN 0.806 nan 8.280 nan 0.000 0.379 222 N N 0.667 119.017 118.700 -0.584 0.000 2.515 222 N HA 0.302 5.021 4.740 -0.035 0.000 0.279 222 N C 0.213 175.198 175.510 -0.876 0.000 1.164 222 N CA -0.677 51.925 53.050 -0.746 0.000 0.982 222 N CB 0.981 38.887 38.487 -0.969 0.000 1.170 222 N HN 0.238 nan 8.380 nan 0.000 0.474 223 R N 1.920 121.969 120.500 -0.752 0.000 2.310 223 R HA 0.333 4.652 4.340 -0.035 0.000 0.324 223 R C -1.532 174.465 176.300 -0.503 0.000 0.955 223 R CA -0.455 55.339 56.100 -0.510 0.000 0.830 223 R CB 0.268 30.381 30.300 -0.311 0.000 1.154 223 R HN 0.434 nan 8.270 nan 0.000 0.458 224 F N 2.913 122.723 119.950 -0.234 0.000 2.382 224 F HA 0.383 4.889 4.527 -0.035 0.000 0.361 224 F C -0.072 175.656 175.800 -0.121 0.000 1.109 224 F CA -0.734 57.160 58.000 -0.176 0.000 1.031 224 F CB 1.697 40.489 39.000 -0.347 0.000 1.234 224 F HN 0.471 nan 8.300 nan 0.000 0.445 225 E N 2.758 123.081 120.200 0.205 0.000 2.275 225 E HA 0.354 4.683 4.350 -0.035 0.000 0.270 225 E C -0.718 175.990 176.600 0.181 0.000 0.882 225 E CA -0.606 55.880 56.400 0.143 0.000 0.758 225 E CB 0.875 30.669 29.700 0.156 0.000 1.195 225 E HN 0.524 nan 8.360 nan 0.000 0.419 226 N N 1.285 120.058 118.700 0.121 0.000 2.708 226 N HA -0.152 4.566 4.740 -0.035 0.000 0.255 226 N C -0.807 174.775 175.510 0.120 0.000 1.046 226 N CA 1.343 54.460 53.050 0.112 0.000 0.715 226 N CB -1.433 37.126 38.487 0.120 0.000 0.895 226 N HN 0.362 nan 8.380 nan 0.000 0.545 227 V N -3.595 116.383 119.914 0.107 0.000 3.074 227 V HA 0.536 4.634 4.120 -0.035 0.000 0.314 227 V C 1.017 177.148 176.094 0.061 0.000 1.117 227 V CA -0.712 61.650 62.300 0.102 0.000 1.014 227 V CB 2.445 34.341 31.823 0.122 0.000 1.057 227 V HN 0.108 nan 8.190 nan 0.000 0.438 228 E N 1.225 121.452 120.200 0.046 0.000 2.152 228 E HA 0.260 4.589 4.350 -0.035 0.000 0.195 228 E C 0.593 177.194 176.600 0.002 0.000 0.934 228 E CA 1.111 57.521 56.400 0.018 0.000 0.869 228 E CB 0.721 30.426 29.700 0.008 0.000 0.842 228 E HN 0.959 nan 8.360 nan 0.000 0.472 229 S N -0.884 114.818 115.700 0.003 0.000 2.672 229 S HA 0.466 4.915 4.470 -0.035 0.000 0.271 229 S C -1.053 173.528 174.600 -0.033 0.000 1.171 229 S CA -0.985 57.204 58.200 -0.020 0.000 0.817 229 S CB 1.692 64.881 63.200 -0.017 0.000 1.150 229 S HN 0.199 nan 8.310 nan 0.000 0.478 230 R N -0.475 119.995 120.500 -0.049 0.000 3.076 230 R HA -0.076 4.242 4.340 -0.035 0.000 0.261 230 R C -0.830 175.375 176.300 -0.158 0.000 0.930 230 R CA 0.666 56.727 56.100 -0.066 0.000 0.649 230 R CB -2.421 27.867 30.300 -0.021 0.000 1.350 230 R HN 0.717 nan 8.270 nan 0.000 0.453 231 V N -0.160 119.637 119.914 -0.195 0.000 2.666 231 V HA 0.226 4.325 4.120 -0.035 0.000 0.306 231 V C -1.570 174.341 176.094 -0.305 0.000 1.156 231 V CA -0.995 61.076 62.300 -0.382 0.000 1.274 231 V CB 0.593 32.245 31.823 -0.284 0.000 1.536 231 V HN 0.262 nan 8.190 nan 0.000 0.640 232 P HA 0.364 nan 4.420 nan 0.000 0.283 232 P C -0.551 176.678 177.300 -0.118 0.000 1.278 232 P CA -0.758 62.169 63.100 -0.289 0.000 0.834 232 P CB 2.344 33.779 31.700 -0.442 0.000 1.150 233 L N 1.170 122.363 121.223 -0.051 0.000 2.268 233 L HA 0.274 4.593 4.340 -0.035 0.000 0.289 233 L C 0.204 177.101 176.870 0.044 0.000 1.064 233 L CA -0.325 54.515 54.840 -0.000 0.000 0.824 233 L CB -0.001 42.066 42.059 0.013 0.000 1.202 233 L HN 0.388 nan 8.230 nan 0.000 0.433 234 Q N 5.966 125.800 119.800 0.057 0.000 2.325 234 Q HA 0.426 4.745 4.340 -0.035 0.000 0.262 234 Q C -1.170 174.868 176.000 0.064 0.000 0.968 234 Q CA -0.728 55.139 55.803 0.106 0.000 0.877 234 Q CB 1.206 30.033 28.738 0.149 0.000 1.253 234 Q HN 0.640 nan 8.270 nan 0.000 0.448 235 R N 3.607 124.161 120.500 0.090 0.000 2.437 235 R HA 0.474 4.793 4.340 -0.035 0.000 0.310 235 R C -0.948 175.454 176.300 0.171 0.000 0.955 235 R CA -0.392 55.696 56.100 -0.021 0.000 0.851 235 R CB 0.947 31.262 30.300 0.025 0.000 1.161 235 R HN 0.662 nan 8.270 nan 0.000 0.446 236 F N 0.573 120.556 119.950 0.054 0.000 2.183 236 F HA -0.236 4.268 4.527 -0.038 0.000 0.318 236 F C 1.176 177.020 175.800 0.075 0.000 0.210 236 F CA 1.434 59.466 58.000 0.054 0.000 0.912 236 F CB -1.287 37.737 39.000 0.039 0.000 4.135 236 F HN 0.890 nan 8.300 nan 0.000 0.137 237 G N -0.516 108.453 108.800 0.280 0.000 2.750 237 G HA2 -0.021 3.917 3.960 -0.035 0.000 0.228 237 G HA3 -0.021 3.917 3.960 -0.035 0.000 0.228 237 G C -1.435 173.554 174.900 0.148 0.000 1.367 237 G CA -0.469 44.730 45.100 0.166 0.000 0.871 237 G HN 1.151 nan 8.290 nan 0.000 0.560 238 L N 0.568 121.869 121.223 0.130 0.000 2.365 238 L HA 0.744 5.063 4.340 -0.035 0.000 0.273 238 L C 0.547 177.645 176.870 0.380 0.000 1.000 238 L CA -0.296 54.687 54.840 0.239 0.000 0.819 238 L CB 2.274 44.432 42.059 0.164 0.000 1.284 238 L HN 1.164 nan 8.230 nan 0.000 0.418 239 S N 0.008 116.049 115.700 0.568 0.000 2.595 239 S HA 0.496 4.945 4.470 -0.035 0.000 0.281 239 S C -1.232 173.756 174.600 0.647 0.000 1.117 239 S CA -0.749 57.810 58.200 0.598 0.000 0.873 239 S CB 1.960 65.482 63.200 0.538 0.000 1.108 239 S HN 0.754 nan 8.310 nan 0.000 0.477 240 H N 1.280 120.627 119.070 0.461 0.000 2.800 240 H HA 0.548 5.083 4.556 -0.036 0.000 0.322 240 H C -1.399 174.174 175.328 0.408 0.000 0.979 240 H CA -0.903 55.318 56.048 0.288 0.000 1.277 240 H CB 0.615 30.455 29.762 0.130 0.000 1.484 240 H HN 0.607 nan 8.280 nan 0.000 0.512 241 I N 7.636 128.427 120.570 0.370 0.000 2.405 241 I HA 0.165 4.314 4.170 -0.035 0.000 0.280 241 I C -1.186 175.069 176.117 0.230 0.000 1.027 241 I CA -0.772 60.711 61.300 0.305 0.000 1.161 241 I CB 0.420 38.624 38.000 0.340 0.000 1.300 241 I HN 0.473 nan 8.210 nan 0.000 0.463 242 Y N 4.448 124.706 120.300 -0.069 0.000 2.553 242 Y HA 0.512 5.041 4.550 -0.035 0.000 0.347 242 Y C 0.296 176.123 175.900 -0.123 0.000 1.019 242 Y CA -1.399 56.638 58.100 -0.105 0.000 1.032 242 Y CB 1.068 39.349 38.460 -0.298 0.000 1.284 242 Y HN 0.458 nan 8.280 nan 0.000 0.466 243 N N 1.130 119.811 118.700 -0.031 0.000 2.708 243 N HA -0.241 4.478 4.740 -0.035 0.000 0.249 243 N C -1.369 173.910 175.510 -0.384 0.000 1.097 243 N CA 1.092 53.971 53.050 -0.285 0.000 0.710 243 N CB -1.220 36.841 38.487 -0.710 0.000 1.032 243 N HN 0.798 nan 8.380 nan 0.000 0.551 244 N N 0.223 118.809 118.700 -0.191 0.000 2.492 244 N HA 0.217 4.935 4.740 -0.035 0.000 0.289 244 N C -0.530 174.893 175.510 -0.144 0.000 1.133 244 N CA -0.242 52.648 53.050 -0.265 0.000 0.961 244 N CB 1.026 39.357 38.487 -0.260 0.000 1.186 244 N HN 0.144 nan 8.380 nan 0.000 0.493 245 Y N 1.579 121.623 120.300 -0.427 0.000 2.328 245 Y HA 0.450 4.980 4.550 -0.035 0.000 0.337 245 Y C -1.481 174.261 175.900 -0.264 0.000 0.966 245 Y CA -1.213 56.747 58.100 -0.234 0.000 1.136 245 Y CB 0.276 38.576 38.460 -0.266 0.000 1.170 245 Y HN 0.341 nan 8.280 nan 0.000 0.470 246 F N 5.885 125.601 119.950 -0.391 0.000 2.444 246 F HA 0.429 4.934 4.527 -0.037 0.000 0.342 246 F C 0.003 175.535 175.800 -0.447 0.000 1.121 246 F CA -0.613 57.222 58.000 -0.275 0.000 0.997 246 F CB 1.426 40.418 39.000 -0.013 0.000 1.130 246 F HN 0.559 nan 8.300 nan 0.000 0.454 247 N N 2.596 121.142 118.700 -0.256 0.000 2.369 247 N HA 0.217 4.935 4.740 -0.035 0.000 0.287 247 N C -1.423 174.081 175.510 -0.010 0.000 1.067 247 N CA -0.611 52.345 53.050 -0.157 0.000 0.888 247 N CB 1.178 39.486 38.487 -0.299 0.000 1.616 247 N HN 0.834 nan 8.380 nan 0.000 0.482 248 N N 0.898 119.622 118.700 0.040 0.000 2.681 248 N HA -0.163 4.555 4.740 -0.035 0.000 0.259 248 N C -1.492 174.050 175.510 0.054 0.000 1.066 248 N CA 0.211 53.288 53.050 0.046 0.000 0.717 248 N CB -0.509 38.007 38.487 0.047 0.000 0.885 248 N HN 0.160 nan 8.380 nan 0.000 0.547 249 V N 0.908 120.857 119.914 0.058 0.000 2.311 249 V HA 0.267 4.366 4.120 -0.035 0.000 0.275 249 V C 1.459 177.556 176.094 0.006 0.000 1.022 249 V CA 0.104 62.438 62.300 0.056 0.000 0.830 249 V CB 1.275 33.165 31.823 0.111 0.000 1.012 249 V HN 0.552 nan 8.190 nan 0.000 0.452 250 T N -0.536 114.018 114.554 0.001 0.000 3.037 250 T HA -0.006 4.322 4.350 -0.035 0.000 0.251 250 T C 1.272 175.950 174.700 -0.037 0.000 1.079 250 T CA 0.859 62.949 62.100 -0.018 0.000 1.067 250 T CB 0.392 69.258 68.868 -0.004 0.000 0.948 250 T HN 0.526 nan 8.240 nan 0.000 0.496 251 T N 1.755 116.286 114.554 -0.039 0.000 3.151 251 T HA 0.368 4.697 4.350 -0.035 0.000 0.239 251 T C 0.473 175.130 174.700 -0.071 0.000 0.979 251 T CA 0.546 62.616 62.100 -0.049 0.000 1.194 251 T CB 0.295 69.141 68.868 -0.037 0.000 0.982 251 T HN 0.642 nan 8.240 nan 0.000 0.428 252 S N -0.689 114.969 115.700 -0.070 0.000 2.567 252 S HA 0.699 5.148 4.470 -0.035 0.000 0.270 252 S C 0.071 174.620 174.600 -0.085 0.000 1.152 252 S CA -0.467 57.675 58.200 -0.097 0.000 0.835 252 S CB 1.424 64.578 63.200 -0.078 0.000 1.115 252 S HN 0.336 nan 8.310 nan 0.000 0.459 253 G N 0.548 109.275 108.800 -0.122 0.000 3.223 253 G HA2 0.517 4.456 3.960 -0.035 0.000 0.198 253 G HA3 0.517 4.456 3.960 -0.035 0.000 0.198 253 G C -0.226 174.623 174.900 -0.085 0.000 1.980 253 G CA -0.917 44.132 45.100 -0.084 0.000 0.828 253 G HN 0.802 nan 8.290 nan 0.000 0.680 254 I N 2.131 122.633 120.570 -0.113 0.000 2.505 254 I HA 0.121 4.269 4.170 -0.035 0.000 0.287 254 I C -0.483 175.583 176.117 -0.084 0.000 1.104 254 I CA -0.100 61.154 61.300 -0.077 0.000 1.387 254 I CB 0.586 38.559 38.000 -0.046 0.000 1.404 254 I HN 0.128 nan 8.210 nan 0.000 0.528 255 N N 7.085 125.767 118.700 -0.029 0.000 2.626 255 N HA 0.305 5.024 4.740 -0.035 0.000 0.249 255 N C -1.146 174.399 175.510 0.058 0.000 1.021 255 N CA -0.382 52.674 53.050 0.010 0.000 0.886 255 N CB 1.275 39.757 38.487 -0.009 0.000 1.149 255 N HN 0.218 nan 8.380 nan 0.000 0.517 256 V N 3.979 123.977 119.914 0.141 0.000 2.407 256 V HA 0.591 4.689 4.120 -0.035 0.000 0.278 256 V C 0.447 176.559 176.094 0.029 0.000 1.037 256 V CA -0.496 61.889 62.300 0.141 0.000 0.900 256 V CB 0.879 32.872 31.823 0.284 0.000 0.983 256 V HN 0.503 nan 8.190 nan 0.000 0.459 257 R N 3.261 123.726 120.500 -0.058 0.000 2.817 257 R HA 0.673 4.992 4.340 -0.035 0.000 0.268 257 R C -0.450 175.669 176.300 -0.301 0.000 1.027 257 R CA -1.105 54.895 56.100 -0.166 0.000 0.928 257 R CB 1.138 31.357 30.300 -0.135 0.000 1.228 257 R HN 0.464 nan 8.270 nan 0.000 0.469 258 M N 0.704 120.074 119.600 -0.383 0.000 2.360 258 M HA -0.197 4.261 4.480 -0.035 0.000 0.202 258 M C 0.607 176.635 176.300 -0.453 0.000 0.390 258 M CA 1.511 56.453 55.300 -0.597 0.000 0.470 258 M CB -2.488 29.323 32.600 -1.315 0.000 1.637 258 M HN 1.194 nan 8.290 nan 0.000 0.885 259 G N -1.344 107.335 108.800 -0.201 0.000 2.189 259 G HA2 -0.179 3.759 3.960 -0.035 0.000 0.267 259 G HA3 -0.179 3.759 3.960 -0.035 0.000 0.267 259 G C 0.577 175.539 174.900 0.103 0.000 0.975 259 G CA 0.724 45.853 45.100 0.049 0.000 0.644 259 G HN 1.372 nan 8.290 nan 0.000 0.537 260 G N -0.478 108.326 108.800 0.008 0.000 2.554 260 G HA2 0.493 4.432 3.960 -0.035 0.000 0.238 260 G HA3 0.493 4.432 3.960 -0.035 0.000 0.238 260 G C -0.026 174.979 174.900 0.175 0.000 1.259 260 G CA -0.020 45.140 45.100 0.100 0.000 0.843 260 G HN 0.802 nan 8.290 nan 0.000 0.582 261 I N 0.806 121.495 120.570 0.199 0.000 2.498 261 I HA 0.527 4.676 4.170 -0.035 0.000 0.290 261 I C 0.157 176.499 176.117 0.376 0.000 1.032 261 I CA -0.819 60.632 61.300 0.252 0.000 1.073 261 I CB 2.280 40.354 38.000 0.123 0.000 1.251 261 I HN 0.563 nan 8.210 nan 0.000 0.426 262 A N 5.733 128.818 122.820 0.442 0.000 2.318 262 A HA 0.480 4.779 4.320 -0.035 0.000 0.317 262 A C -0.484 177.411 177.584 0.519 0.000 1.159 262 A CA -0.696 51.638 52.037 0.494 0.000 0.799 262 A CB 1.034 20.283 19.000 0.415 0.000 1.194 262 A HN 0.722 nan 8.150 nan 0.000 0.479 263 K N 3.694 124.389 120.400 0.493 0.000 2.292 263 K HA 0.411 4.710 4.320 -0.035 0.000 0.290 263 K C -1.113 175.732 176.600 0.408 0.000 1.083 263 K CA -0.038 56.457 56.287 0.346 0.000 0.918 263 K CB -0.037 32.428 32.500 -0.059 0.000 1.089 263 K HN 0.672 nan 8.250 nan 0.000 0.473 264 I N 4.331 125.134 120.570 0.388 0.000 2.306 264 I HA 0.178 4.327 4.170 -0.035 0.000 0.288 264 I C -0.227 176.110 176.117 0.367 0.000 1.036 264 I CA -0.310 61.220 61.300 0.383 0.000 1.221 264 I CB 1.121 39.338 38.000 0.363 0.000 1.385 264 I HN 0.597 nan 8.210 nan 0.000 0.472 265 E N 4.580 124.994 120.200 0.357 0.000 2.246 265 E HA 0.332 4.661 4.350 -0.035 0.000 0.266 265 E C -0.261 176.516 176.600 0.295 0.000 0.880 265 E CA -0.491 56.101 56.400 0.319 0.000 0.762 265 E CB 1.400 31.304 29.700 0.341 0.000 1.180 265 E HN 0.549 nan 8.360 nan 0.000 0.416 266 S N 2.137 117.986 115.700 0.249 0.000 3.549 266 S HA -0.235 4.214 4.470 -0.035 0.000 0.366 266 S C -0.390 174.322 174.600 0.187 0.000 1.012 266 S CA 1.121 59.447 58.200 0.210 0.000 1.141 266 S CB -1.618 61.703 63.200 0.202 0.000 0.910 266 S HN 0.696 nan 8.310 nan 0.000 0.471 267 N N -0.171 118.641 118.700 0.186 0.000 2.434 267 N HA 0.585 5.304 4.740 -0.035 0.000 0.266 267 N C -0.446 175.105 175.510 0.069 0.000 1.223 267 N CA -0.481 52.612 53.050 0.071 0.000 0.972 267 N CB 0.460 38.894 38.487 -0.088 0.000 1.207 267 N HN 0.374 nan 8.380 nan 0.000 0.525 268 Y N 0.856 121.114 120.300 -0.070 0.000 2.345 268 Y HA 0.434 4.963 4.550 -0.036 0.000 0.331 268 Y C -1.489 174.458 175.900 0.079 0.000 0.959 268 Y CA -0.806 57.358 58.100 0.106 0.000 1.204 268 Y CB 0.330 38.866 38.460 0.127 0.000 1.135 268 Y HN 0.389 nan 8.280 nan 0.000 0.477 269 F N 4.958 125.061 119.950 0.256 0.000 2.427 269 F HA 0.440 4.945 4.527 -0.036 0.000 0.346 269 F C -0.352 175.549 175.800 0.168 0.000 1.120 269 F CA -0.568 57.547 58.000 0.193 0.000 1.033 269 F CB 1.487 40.490 39.000 0.004 0.000 1.126 269 F HN 0.485 nan 8.300 nan 0.000 0.462 270 E N 0.577 121.015 120.200 0.397 0.000 2.392 270 E HA 0.400 4.728 4.350 -0.035 0.000 0.279 270 E C -1.138 175.572 176.600 0.184 0.000 0.964 270 E CA -1.352 55.218 56.400 0.283 0.000 0.777 270 E CB 1.302 31.233 29.700 0.385 0.000 1.249 270 E HN 0.634 nan 8.360 nan 0.000 0.449 271 N N 0.250 119.020 118.700 0.117 0.000 2.705 271 N HA -0.227 4.492 4.740 -0.035 0.000 0.255 271 N C -1.201 174.331 175.510 0.037 0.000 1.008 271 N CA 0.902 53.991 53.050 0.065 0.000 0.742 271 N CB -1.091 37.441 38.487 0.076 0.000 0.906 271 N HN 0.579 nan 8.380 nan 0.000 0.541 272 I N -0.458 120.108 120.570 -0.006 0.000 2.569 272 I HA 0.286 4.435 4.170 -0.035 0.000 0.290 272 I C -0.748 175.239 176.117 -0.216 0.000 1.088 272 I CA -0.885 60.382 61.300 -0.056 0.000 1.047 272 I CB 1.352 39.368 38.000 0.027 0.000 1.237 272 I HN -0.013 nan 8.210 nan 0.000 0.421 273 K N 5.917 126.187 120.400 -0.216 0.000 2.156 273 K HA 0.402 4.701 4.320 -0.035 0.000 0.271 273 K C -0.111 176.248 176.600 -0.400 0.000 0.995 273 K CA -0.213 55.888 56.287 -0.311 0.000 0.890 273 K CB 0.689 33.086 32.500 -0.171 0.000 1.073 273 K HN 0.795 nan 8.250 nan 0.000 0.454 274 N N 3.714 122.032 118.700 -0.637 0.000 2.688 274 N HA -0.161 4.558 4.740 -0.035 0.000 0.258 274 N C -2.172 172.998 175.510 -0.566 0.000 1.016 274 N CA -0.076 52.642 53.050 -0.553 0.000 0.747 274 N CB -0.395 38.011 38.487 -0.136 0.000 0.895 274 N HN 0.568 nan 8.380 nan 0.000 0.543 275 P HA -0.119 nan 4.420 nan 0.000 0.216 275 P C 0.129 177.072 177.300 -0.595 0.000 1.150 275 P CA 1.237 63.950 63.100 -0.646 0.000 0.837 275 P CB 0.460 31.665 31.700 -0.825 0.000 0.786 276 V N -0.650 118.880 119.914 -0.640 0.000 2.447 276 V HA 0.469 4.568 4.120 -0.035 0.000 0.292 276 V C -0.108 175.609 176.094 -0.628 0.000 1.021 276 V CA -0.273 61.595 62.300 -0.719 0.000 0.850 276 V CB 1.651 32.817 31.823 -1.096 0.000 1.005 276 V HN 0.034 nan 8.190 nan 0.000 0.426 277 T N 2.607 116.897 114.554 -0.440 0.000 2.843 277 T HA 0.640 4.969 4.350 -0.035 0.000 0.302 277 T C -1.349 173.455 174.700 0.172 0.000 1.232 277 T CA -0.360 61.680 62.100 -0.101 0.000 1.009 277 T CB 2.105 70.997 68.868 0.040 0.000 1.254 277 T HN 0.655 nan 8.240 nan 0.000 0.504 278 S N 1.418 117.314 115.700 0.325 0.000 2.707 278 S HA 0.762 5.210 4.470 -0.035 0.000 0.303 278 S C -1.052 173.630 174.600 0.138 0.000 1.132 278 S CA -0.762 57.564 58.200 0.210 0.000 1.046 278 S CB 0.188 63.464 63.200 0.125 0.000 1.004 278 S HN 0.888 nan 8.310 nan 0.000 0.483 279 R N 2.883 123.426 120.500 0.072 0.000 2.680 279 R HA 0.576 4.894 4.340 -0.035 0.000 0.269 279 R C -1.106 175.197 176.300 0.005 0.000 1.026 279 R CA -0.754 55.380 56.100 0.057 0.000 0.889 279 R CB 0.649 30.968 30.300 0.033 0.000 1.241 279 R HN 0.440 nan 8.270 nan 0.000 0.463 280 D N -0.756 119.643 120.400 -0.001 0.000 2.876 280 D HA -0.134 4.485 4.640 -0.035 0.000 0.196 280 D C -0.591 175.692 176.300 -0.029 0.000 1.014 280 D CA 1.600 55.589 54.000 -0.018 0.000 1.012 280 D CB -0.849 39.937 40.800 -0.024 0.000 1.080 280 D HN 0.516 nan 8.370 nan 0.000 0.438 281 S N -0.775 114.900 115.700 -0.042 0.000 2.722 281 S HA 0.419 4.868 4.470 -0.035 0.000 0.292 281 S C 1.472 176.036 174.600 -0.060 0.000 1.135 281 S CA 0.042 58.202 58.200 -0.066 0.000 1.003 281 S CB 1.988 65.119 63.200 -0.114 0.000 1.067 281 S HN 0.235 nan 8.310 nan 0.000 0.546 282 S N 0.598 116.261 115.700 -0.062 0.000 2.402 282 S HA 0.014 4.463 4.470 -0.035 0.000 0.229 282 S C 0.203 174.765 174.600 -0.064 0.000 1.021 282 S CA 0.666 58.838 58.200 -0.048 0.000 0.974 282 S CB -0.267 62.913 63.200 -0.032 0.000 0.800 282 S HN 0.712 nan 8.310 nan 0.000 0.484 283 E N 0.892 121.031 120.200 -0.102 0.000 2.266 283 E HA 0.570 4.898 4.350 -0.035 0.000 0.268 283 E C -0.431 176.056 176.600 -0.189 0.000 0.879 283 E CA -0.873 55.453 56.400 -0.124 0.000 0.762 283 E CB 2.134 31.767 29.700 -0.113 0.000 1.199 283 E HN 0.499 nan 8.360 nan 0.000 0.422 284 I N -1.018 119.410 120.570 -0.237 0.000 2.945 284 I HA 0.576 4.725 4.170 -0.035 0.000 0.292 284 I C 0.534 176.303 176.117 -0.580 0.000 1.093 284 I CA -0.243 60.839 61.300 -0.364 0.000 1.336 284 I CB 0.644 38.394 38.000 -0.417 0.000 1.435 284 I HN 0.469 nan 8.210 nan 0.000 0.593 285 G N 2.507 110.966 108.800 -0.569 0.000 2.667 285 G HA2 0.674 4.613 3.960 -0.035 0.000 0.310 285 G HA3 0.674 4.613 3.960 -0.035 0.000 0.310 285 G C -1.649 172.704 174.900 -0.912 0.000 1.259 285 G CA -0.683 44.069 45.100 -0.580 0.000 1.019 285 G HN 0.655 nan 8.290 nan 0.000 0.496 286 Y N -1.841 118.351 120.300 -0.180 0.000 2.609 286 Y HA 0.654 5.183 4.550 -0.035 0.000 0.342 286 Y C -0.892 174.963 175.900 -0.074 0.000 1.058 286 Y CA -0.864 56.989 58.100 -0.412 0.000 1.055 286 Y CB 2.197 40.474 38.460 -0.304 0.000 1.292 286 Y HN 0.824 nan 8.280 nan 0.000 0.476 287 W N -0.204 121.233 121.300 0.229 0.000 3.138 287 W HA 0.626 5.263 4.660 -0.037 0.000 0.331 287 W C -1.846 174.789 176.519 0.194 0.000 1.166 287 W CA -1.008 56.456 57.345 0.198 0.000 1.212 287 W CB 1.081 30.625 29.460 0.139 0.000 1.399 287 W HN 0.321 nan 8.180 nan 0.000 0.514 288 D N 2.794 123.473 120.400 0.466 0.000 2.441 288 D HA 0.387 5.006 4.640 -0.035 0.000 0.231 288 D C -1.241 175.279 176.300 0.366 0.000 1.073 288 D CA -0.307 53.908 54.000 0.359 0.000 0.850 288 D CB 0.867 41.858 40.800 0.320 0.000 1.062 288 D HN 0.562 nan 8.370 nan 0.000 0.524 289 L N 4.529 125.971 121.223 0.364 0.000 2.275 289 L HA 0.564 4.882 4.340 -0.035 0.000 0.288 289 L C 0.094 177.125 176.870 0.267 0.000 1.046 289 L CA -0.763 54.282 54.840 0.342 0.000 0.805 289 L CB 1.710 43.999 42.059 0.382 0.000 1.193 289 L HN 0.371 nan 8.230 nan 0.000 0.426 290 I N 3.921 124.640 120.570 0.249 0.000 2.586 290 I HA 0.351 4.499 4.170 -0.035 0.000 0.288 290 I C -0.597 175.626 176.117 0.177 0.000 1.147 290 I CA -0.217 61.197 61.300 0.190 0.000 1.047 290 I CB 1.220 39.320 38.000 0.166 0.000 1.244 290 I HN 0.687 nan 8.210 nan 0.000 0.429 291 N N 3.427 122.205 118.700 0.130 0.000 2.725 291 N HA -0.226 4.493 4.740 -0.035 0.000 0.249 291 N C -0.727 174.852 175.510 0.114 0.000 1.103 291 N CA 0.896 54.009 53.050 0.105 0.000 0.707 291 N CB -1.682 36.873 38.487 0.114 0.000 1.043 291 N HN 0.724 nan 8.380 nan 0.000 0.553 292 N N 0.074 118.833 118.700 0.099 0.000 2.520 292 N HA 0.120 4.838 4.740 -0.035 0.000 0.273 292 N C -0.157 175.334 175.510 -0.032 0.000 1.155 292 N CA -0.249 52.862 53.050 0.103 0.000 0.967 292 N CB 0.422 39.008 38.487 0.165 0.000 1.092 292 N HN 0.219 nan 8.380 nan 0.000 0.457 293 Y N 2.465 122.711 120.300 -0.091 0.000 2.452 293 Y HA 0.305 4.834 4.550 -0.036 0.000 0.348 293 Y C -0.700 175.014 175.900 -0.310 0.000 0.985 293 Y CA -0.637 57.322 58.100 -0.234 0.000 1.214 293 Y CB 0.460 38.742 38.460 -0.296 0.000 1.136 293 Y HN 0.206 nan 8.280 nan 0.000 0.523 294 V N 7.941 127.437 119.914 -0.697 0.000 2.304 294 V HA 0.427 4.526 4.120 -0.035 0.000 0.269 294 V C 0.751 176.527 176.094 -0.529 0.000 1.036 294 V CA -0.142 61.818 62.300 -0.565 0.000 0.840 294 V CB 0.392 31.738 31.823 -0.796 0.000 1.036 294 V HN 1.006 nan 8.190 nan 0.000 0.466 295 G N 3.786 112.448 108.800 -0.231 0.000 2.582 295 G HA2 0.455 4.394 3.960 -0.035 0.000 0.232 295 G HA3 0.455 4.394 3.960 -0.035 0.000 0.232 295 G C 0.321 175.221 174.900 0.000 0.000 1.458 295 G CA 0.077 45.145 45.100 -0.054 0.000 1.062 295 G HN 0.781 nan 8.290 nan 0.000 0.566 296 S N -2.190 113.558 115.700 0.079 0.000 2.652 296 S HA 0.494 4.943 4.470 -0.035 0.000 0.270 296 S C 1.029 175.670 174.600 0.070 0.000 1.243 296 S CA 0.486 58.725 58.200 0.065 0.000 0.999 296 S CB 1.122 64.368 63.200 0.077 0.000 0.973 296 S HN 2.353 nan 8.310 nan 0.000 0.544 297 G N 0.022 108.850 108.800 0.046 0.000 2.176 297 G HA2 -0.210 3.729 3.960 -0.035 0.000 0.252 297 G HA3 -0.210 3.729 3.960 -0.035 0.000 0.252 297 G C -0.280 174.616 174.900 -0.006 0.000 1.024 297 G CA 0.070 45.188 45.100 0.030 0.000 0.755 297 G HN 0.720 nan 8.290 nan 0.000 0.507 298 I N 2.098 122.657 120.570 -0.018 0.000 2.416 298 I HA 0.524 4.672 4.170 -0.035 0.000 0.288 298 I C 1.077 177.087 176.117 -0.177 0.000 1.051 298 I CA 0.620 61.847 61.300 -0.121 0.000 1.375 298 I CB 1.326 39.297 38.000 -0.049 0.000 1.407 298 I HN 0.363 nan 8.210 nan 0.000 0.516 299 T N 1.317 115.665 114.554 -0.343 0.000 2.907 299 T HA 0.744 5.073 4.350 -0.035 0.000 0.290 299 T C -1.133 173.247 174.700 -0.532 0.000 1.066 299 T CA -0.862 61.083 62.100 -0.259 0.000 1.012 299 T CB 1.262 70.066 68.868 -0.107 0.000 1.184 299 T HN 0.374 nan 8.240 nan 0.000 0.522 300 W N -0.852 120.424 121.300 -0.040 0.000 3.032 300 W HA 0.701 5.340 4.660 -0.036 0.000 0.335 300 W C 0.104 176.593 176.519 -0.050 0.000 1.154 300 W CA -0.728 56.581 57.345 -0.059 0.000 1.204 300 W CB 2.585 32.009 29.460 -0.060 0.000 1.416 300 W HN 1.173 nan 8.180 nan 0.000 0.521 301 G N 0.066 108.974 108.800 0.180 0.000 2.680 301 G HA2 0.650 4.588 3.960 -0.035 0.000 0.290 301 G HA3 0.650 4.588 3.960 -0.035 0.000 0.290 301 G C -1.535 173.346 174.900 -0.031 0.000 1.355 301 G CA -0.797 44.334 45.100 0.053 0.000 0.903 301 G HN 0.161 nan 8.290 nan 0.000 0.474 302 T N 2.869 117.351 114.554 -0.119 0.000 2.767 302 T HA 0.572 4.901 4.350 -0.035 0.000 0.284 302 T C -1.992 172.493 174.700 -0.358 0.000 0.973 302 T CA -0.628 61.265 62.100 -0.345 0.000 0.996 302 T CB 1.602 70.366 68.868 -0.174 0.000 0.927 302 T HN 0.461 nan 8.240 nan 0.000 0.456 303 P HA 0.290 nan 4.420 nan 0.000 0.274 303 P C -0.590 176.580 177.300 -0.216 0.000 1.231 303 P CA -0.529 62.385 63.100 -0.311 0.000 0.790 303 P CB 0.728 32.241 31.700 -0.311 0.000 0.951 304 D N -0.146 120.179 120.400 -0.125 0.000 2.357 304 D HA 0.434 5.053 4.640 -0.035 0.000 0.242 304 D C 1.093 177.359 176.300 -0.057 0.000 1.153 304 D CA 0.998 54.951 54.000 -0.078 0.000 0.918 304 D CB 0.604 41.370 40.800 -0.056 0.000 1.181 304 D HN 0.723 nan 8.370 nan 0.000 0.435 305 G N -0.035 108.746 108.800 -0.033 0.000 2.549 305 G HA2 -0.124 3.815 3.960 -0.035 0.000 0.404 305 G HA3 -0.124 3.815 3.960 -0.035 0.000 0.404 305 G C 0.279 175.180 174.900 0.002 0.000 1.292 305 G CA 0.110 45.200 45.100 -0.016 0.000 0.935 305 G HN 0.635 nan 8.290 nan 0.000 0.512 306 S N -0.965 114.740 115.700 0.008 0.000 2.554 306 S HA 0.370 4.819 4.470 -0.035 0.000 0.226 306 S C 0.634 175.250 174.600 0.027 0.000 0.980 306 S CA 0.462 58.673 58.200 0.018 0.000 0.939 306 S CB 0.255 63.461 63.200 0.009 0.000 0.832 306 S HN 0.685 nan 8.310 nan 0.000 0.486 307 K N 2.564 122.983 120.400 0.031 0.000 2.237 307 K HA 0.417 4.716 4.320 -0.035 0.000 0.270 307 K C -2.591 174.061 176.600 0.087 0.000 1.015 307 K CA -1.677 54.632 56.287 0.037 0.000 0.949 307 K CB 0.120 32.633 32.500 0.023 0.000 0.976 307 K HN 0.166 nan 8.250 nan 0.000 0.472 308 P HA 0.088 nan 4.420 nan 0.000 0.274 308 P C -1.382 175.996 177.300 0.130 0.000 1.237 308 P CA -0.174 62.957 63.100 0.052 0.000 0.793 308 P CB 0.313 31.991 31.700 -0.037 0.000 0.977 309 Y N -1.672 118.602 120.300 -0.044 0.000 2.655 309 Y HA 0.841 5.370 4.550 -0.035 0.000 0.336 309 Y C -1.662 174.222 175.900 -0.026 0.000 1.154 309 Y CA -1.867 56.213 58.100 -0.033 0.000 1.055 309 Y CB 0.693 39.144 38.460 -0.015 0.000 1.295 309 Y HN 0.530 nan 8.280 nan 0.000 0.465 310 A N 2.080 124.957 122.820 0.094 0.000 2.422 310 A HA 0.742 5.041 4.320 -0.035 0.000 0.302 310 A C -1.844 175.881 177.584 0.235 0.000 1.041 310 A CA -0.864 51.202 52.037 0.049 0.000 0.708 310 A CB 1.245 20.280 19.000 0.058 0.000 1.257 310 A HN 0.707 nan 8.150 nan 0.000 0.414 311 N N 0.891 119.616 118.700 0.041 0.000 2.346 311 N HA 0.522 5.241 4.740 -0.035 0.000 0.289 311 N C -0.251 174.952 175.510 -0.512 0.000 1.027 311 N CA -0.099 52.841 53.050 -0.184 0.000 0.864 311 N CB 1.975 40.307 38.487 -0.259 0.000 1.370 311 N HN 0.774 nan 8.380 nan 0.000 0.481 312 A N 1.295 123.704 122.820 -0.685 0.000 3.029 312 A HA 0.082 4.381 4.320 -0.035 0.000 0.251 312 A C 1.494 178.391 177.584 -1.146 0.000 1.749 312 A CA -0.095 51.506 52.037 -0.726 0.000 1.386 312 A CB -1.120 17.318 19.000 -0.936 0.000 1.043 312 A HN 0.699 nan 8.150 nan 0.000 0.638 313 T N -2.237 111.580 114.554 -1.228 0.000 2.881 313 T HA -0.165 4.164 4.350 -0.035 0.000 0.270 313 T C 1.042 175.487 174.700 -0.425 0.000 1.068 313 T CA 1.936 63.334 62.100 -1.169 0.000 1.131 313 T CB -0.445 67.807 68.868 -1.027 0.000 0.871 313 T HN 0.606 nan 8.240 nan 0.000 0.479 314 N N -0.682 117.848 118.700 -0.283 0.000 2.230 314 N HA 0.266 4.985 4.740 -0.035 0.000 0.202 314 N C -0.930 174.684 175.510 0.173 0.000 1.119 314 N CA -0.525 52.526 53.050 0.001 0.000 0.851 314 N CB -0.002 38.473 38.487 -0.019 0.000 0.990 314 N HN 0.412 nan 8.380 nan 0.000 0.497 315 W N 0.929 122.202 121.300 -0.046 0.000 5.361 315 W HA -0.204 4.435 4.660 -0.035 0.000 0.385 315 W C -0.914 175.640 176.519 0.060 0.000 1.458 315 W CA -0.158 57.181 57.345 -0.010 0.000 0.922 315 W CB -2.160 27.288 29.460 -0.019 0.000 2.606 315 W HN -0.005 nan 8.180 nan 0.000 1.450 316 I N 0.907 121.595 120.570 0.196 0.000 2.359 316 I HA 0.225 4.374 4.170 -0.035 0.000 0.294 316 I C 1.067 177.363 176.117 0.297 0.000 0.987 316 I CA -0.802 60.618 61.300 0.200 0.000 1.225 316 I CB 1.111 39.178 38.000 0.111 0.000 1.366 316 I HN -0.184 nan 8.210 nan 0.000 0.466 317 S N 2.979 118.840 115.700 0.268 0.000 2.560 317 S HA 0.037 4.486 4.470 -0.035 0.000 0.284 317 S C 1.196 175.845 174.600 0.082 0.000 1.327 317 S CA -0.274 58.088 58.200 0.270 0.000 1.055 317 S CB 0.850 64.173 63.200 0.205 0.000 0.868 317 S HN 0.839 nan 8.310 nan 0.000 0.506 318 T N -0.305 114.183 114.554 -0.110 0.000 2.990 318 T HA 0.317 4.646 4.350 -0.035 0.000 0.249 318 T C 0.248 174.859 174.700 -0.149 0.000 1.039 318 T CA 0.084 62.062 62.100 -0.203 0.000 1.036 318 T CB 0.094 68.685 68.868 -0.461 0.000 0.994 318 T HN 0.434 nan 8.240 nan 0.000 0.489 319 K N 1.536 121.874 120.400 -0.104 0.000 2.542 319 K HA 0.526 4.825 4.320 -0.035 0.000 0.259 319 K C -1.032 175.574 176.600 0.011 0.000 0.932 319 K CA -0.882 55.335 56.287 -0.117 0.000 0.820 319 K CB 3.418 35.767 32.500 -0.253 0.000 1.345 319 K HN 0.144 nan 8.250 nan 0.000 0.432 320 V N 0.171 120.090 119.914 0.009 0.000 2.686 320 V HA 0.360 4.458 4.120 -0.035 0.000 0.295 320 V C 0.072 176.233 176.094 0.111 0.000 1.055 320 V CA -0.538 61.813 62.300 0.085 0.000 1.050 320 V CB 0.333 32.194 31.823 0.062 0.000 0.984 320 V HN 0.644 nan 8.190 nan 0.000 0.482 321 F N 7.779 127.758 119.950 0.047 0.000 2.590 321 F HA 0.329 4.835 4.527 -0.037 0.000 0.389 321 F C -0.736 175.081 175.800 0.028 0.000 1.049 321 F CA -1.460 56.571 58.000 0.053 0.000 1.199 321 F CB 0.870 39.903 39.000 0.055 0.000 1.058 321 F HN 0.573 nan 8.300 nan 0.000 0.556 322 P HA -0.063 nan 4.420 nan 0.000 0.231 322 P C -0.838 176.393 177.300 -0.115 0.000 1.168 322 P CA 0.823 63.802 63.100 -0.201 0.000 0.779 322 P CB 0.109 31.661 31.700 -0.247 0.000 0.844 323 E N -1.657 118.484 120.200 -0.099 0.000 2.456 323 E HA 0.428 4.757 4.350 -0.035 0.000 0.276 323 E C -1.001 175.733 176.600 0.224 0.000 0.981 323 E CA -1.083 55.351 56.400 0.056 0.000 0.814 323 E CB 0.698 30.417 29.700 0.033 0.000 1.382 323 E HN -0.295 nan 8.360 nan 0.000 0.459 324 S N 0.314 116.107 115.700 0.155 0.000 2.537 324 S HA 0.070 4.518 4.470 -0.035 0.000 0.286 324 S C 1.070 175.763 174.600 0.155 0.000 1.299 324 S CA -0.397 57.875 58.200 0.119 0.000 1.067 324 S CB 0.038 63.276 63.200 0.063 0.000 0.864 324 S HN 0.560 nan 8.310 nan 0.000 0.494 325 L N 4.642 125.844 121.223 -0.035 0.000 2.131 325 L HA 0.061 4.380 4.340 -0.035 0.000 0.210 325 L C 2.127 178.847 176.870 -0.250 0.000 1.092 325 L CA 0.965 55.617 54.840 -0.313 0.000 0.759 325 L CB -0.785 40.665 42.059 -1.015 0.000 0.903 325 L HN 1.058 nan 8.230 nan 0.000 0.435 326 G N -0.958 107.756 108.800 -0.143 0.000 2.143 326 G HA2 -0.314 3.625 3.960 -0.035 0.000 0.248 326 G HA3 -0.314 3.625 3.960 -0.035 0.000 0.248 326 G C -0.036 174.926 174.900 0.103 0.000 0.991 326 G CA 0.374 45.497 45.100 0.039 0.000 0.689 326 G HN 0.524 nan 8.290 nan 0.000 0.522 327 Y N -2.274 118.033 120.300 0.012 0.000 2.597 327 Y HA 0.801 5.330 4.550 -0.035 0.000 0.340 327 Y C -0.445 175.503 175.900 0.080 0.000 1.097 327 Y CA -2.360 55.757 58.100 0.029 0.000 1.037 327 Y CB 0.957 39.416 38.460 -0.001 0.000 1.305 327 Y HN 0.023 nan 8.280 nan 0.000 0.463 328 I N 3.277 124.023 120.570 0.294 0.000 2.428 328 I HA 0.334 4.483 4.170 -0.035 0.000 0.296 328 I C -0.641 175.677 176.117 0.334 0.000 0.985 328 I CA -1.094 60.309 61.300 0.172 0.000 1.260 328 I CB 0.745 38.778 38.000 0.055 0.000 1.389 328 I HN 0.837 nan 8.210 nan 0.000 0.484 329 Y N 1.463 121.805 120.300 0.070 0.000 2.544 329 Y HA 0.620 5.149 4.550 -0.034 0.000 0.342 329 Y C -0.611 175.292 175.900 0.004 0.000 1.062 329 Y CA -1.264 56.865 58.100 0.049 0.000 1.023 329 Y CB 0.746 39.218 38.460 0.020 0.000 1.308 329 Y HN 0.387 nan 8.280 nan 0.000 0.457 330 T N 3.158 117.813 114.554 0.169 0.000 2.744 330 T HA 0.479 4.808 4.350 -0.035 0.000 0.291 330 T C -0.593 174.262 174.700 0.258 0.000 0.957 330 T CA -0.588 61.589 62.100 0.127 0.000 1.002 330 T CB 0.899 69.855 68.868 0.147 0.000 0.919 330 T HN 0.566 nan 8.240 nan 0.000 0.468 331 V N 4.741 124.746 119.914 0.151 0.000 2.364 331 V HA 0.216 4.315 4.120 -0.035 0.000 0.272 331 V C 0.795 177.013 176.094 0.208 0.000 1.036 331 V CA -0.684 61.751 62.300 0.223 0.000 0.880 331 V CB 1.034 32.935 31.823 0.131 0.000 0.991 331 V HN 0.952 nan 8.190 nan 0.000 0.460 332 T N 8.746 123.462 114.554 0.271 0.000 2.853 332 T HA 0.162 4.491 4.350 -0.035 0.000 0.298 332 T C -2.321 172.464 174.700 0.141 0.000 0.978 332 T CA -0.638 61.586 62.100 0.206 0.000 1.152 332 T CB 0.594 69.614 68.868 0.252 0.000 0.914 332 T HN 0.444 nan 8.240 nan 0.000 0.539 333 P HA 0.047 nan 4.420 nan 0.000 0.260 333 P C 0.577 177.936 177.300 0.099 0.000 1.172 333 P CA 0.013 63.169 63.100 0.093 0.000 0.760 333 P CB 0.317 32.059 31.700 0.069 0.000 0.773 334 A N 5.214 128.110 122.820 0.127 0.000 1.917 334 A HA -0.256 4.043 4.320 -0.035 0.000 0.219 334 A C 2.145 179.812 177.584 0.138 0.000 1.182 334 A CA 2.309 54.442 52.037 0.160 0.000 0.633 334 A CB -1.574 17.546 19.000 0.200 0.000 0.819 334 A HN 0.547 nan 8.150 nan 0.000 0.448 335 A N -1.197 121.674 122.820 0.084 0.000 2.076 335 A HA -0.178 4.121 4.320 -0.035 0.000 0.220 335 A C 1.972 179.503 177.584 -0.089 0.000 1.160 335 A CA 1.602 53.565 52.037 -0.124 0.000 0.653 335 A CB -0.394 18.620 19.000 0.024 0.000 0.801 335 A HN 0.708 nan 8.150 nan 0.000 0.455 336 Q N -0.963 118.818 119.800 -0.032 0.000 2.319 336 Q HA 0.141 4.460 4.340 -0.035 0.000 0.202 336 Q C 1.585 177.513 176.000 -0.121 0.000 0.896 336 Q CA 0.179 55.935 55.803 -0.077 0.000 0.942 336 Q CB 0.297 29.020 28.738 -0.024 0.000 1.083 336 Q HN 0.458 nan 8.270 nan 0.000 0.510 337 V N 1.595 121.462 119.914 -0.079 0.000 2.343 337 V HA -0.310 3.789 4.120 -0.035 0.000 0.247 337 V C 2.336 178.216 176.094 -0.356 0.000 1.051 337 V CA 2.055 64.290 62.300 -0.109 0.000 1.036 337 V CB -0.413 31.420 31.823 0.017 0.000 0.654 337 V HN 0.344 nan 8.190 nan 0.000 0.451 338 K N 0.427 120.366 120.400 -0.769 0.000 2.001 338 K HA -0.246 4.053 4.320 -0.035 0.000 0.214 338 K C 2.197 178.292 176.600 -0.842 0.000 1.050 338 K CA 1.972 57.461 56.287 -1.331 0.000 0.934 338 K CB -0.445 30.878 32.500 -1.961 0.000 0.718 338 K HN 0.400 nan 8.250 nan 0.000 0.443 339 A N 1.357 123.841 122.820 -0.560 0.000 1.877 339 A HA -0.219 4.079 4.320 -0.035 0.000 0.216 339 A C 2.060 179.495 177.584 -0.247 0.000 1.186 339 A CA 2.146 53.973 52.037 -0.350 0.000 0.620 339 A CB -0.630 18.225 19.000 -0.242 0.000 0.822 339 A HN 0.406 nan 8.150 nan 0.000 0.443 340 K N -0.038 120.253 120.400 -0.182 0.000 2.032 340 K HA -0.089 4.210 4.320 -0.035 0.000 0.209 340 K C 1.677 178.246 176.600 -0.052 0.000 1.048 340 K CA 2.150 58.400 56.287 -0.061 0.000 0.927 340 K CB -0.882 31.641 32.500 0.038 0.000 0.712 340 K HN 0.182 nan 8.250 nan 0.000 0.441 341 V N 0.974 120.814 119.914 -0.124 0.000 2.307 341 V HA -0.184 3.914 4.120 -0.035 0.000 0.245 341 V C 2.345 178.321 176.094 -0.196 0.000 1.045 341 V CA 1.895 64.117 62.300 -0.130 0.000 1.024 341 V CB -0.379 31.340 31.823 -0.174 0.000 0.651 341 V HN 0.302 nan 8.190 nan 0.000 0.449 342 I N 0.589 120.984 120.570 -0.292 0.000 2.194 342 I HA -0.300 3.849 4.170 -0.035 0.000 0.246 342 I C 2.558 178.548 176.117 -0.213 0.000 1.093 342 I CA 1.700 62.823 61.300 -0.296 0.000 1.355 342 I CB -0.475 37.328 38.000 -0.328 0.000 1.046 342 I HN 0.313 nan 8.210 nan 0.000 0.413 343 A N 0.023 122.750 122.820 -0.155 0.000 2.014 343 A HA -0.146 4.153 4.320 -0.035 0.000 0.218 343 A C 2.284 179.839 177.584 -0.049 0.000 1.163 343 A CA 2.049 54.028 52.037 -0.098 0.000 0.652 343 A CB -0.662 18.291 19.000 -0.080 0.000 0.808 343 A HN 0.522 nan 8.150 nan 0.000 0.449 344 T N -4.107 110.443 114.554 -0.007 0.000 2.969 344 T HA 0.570 4.899 4.350 -0.035 0.000 0.250 344 T C 0.763 175.551 174.700 0.146 0.000 1.021 344 T CA 0.491 62.646 62.100 0.091 0.000 1.003 344 T CB -0.217 68.756 68.868 0.175 0.000 1.040 344 T HN 0.549 nan 8.240 nan 0.000 0.492 345 A N 0.875 123.712 122.820 0.028 0.000 2.363 345 A HA 0.738 5.037 4.320 -0.035 0.000 0.270 345 A C 0.982 178.575 177.584 0.015 0.000 1.121 345 A CA 0.237 52.255 52.037 -0.031 0.000 0.800 345 A CB -0.578 18.322 19.000 -0.167 0.000 1.052 345 A HN 1.575 nan 8.150 nan 0.000 0.493 346 G N -0.249 108.606 108.800 0.090 0.000 2.541 346 G HA2 0.495 4.433 3.960 -0.035 0.000 0.686 346 G HA3 0.495 4.433 3.960 -0.035 0.000 0.686 346 G C -0.060 174.965 174.900 0.209 0.000 1.286 346 G CA -0.244 44.974 45.100 0.197 0.000 0.894 346 G HN 2.178 nan 8.290 nan 0.000 0.575 347 A N -0.802 122.122 122.820 0.173 0.000 2.332 347 A HA 0.827 5.126 4.320 -0.035 0.000 0.258 347 A C 1.899 179.544 177.584 0.101 0.000 1.087 347 A CA 1.675 53.786 52.037 0.124 0.000 0.802 347 A CB 0.344 19.412 19.000 0.114 0.000 1.042 347 A HN 2.976 nan 8.150 nan 0.000 0.489 348 G N 0.196 109.027 108.800 0.051 0.000 2.148 348 G HA2 -0.204 3.735 3.960 -0.035 0.000 0.254 348 G HA3 -0.204 3.735 3.960 -0.035 0.000 0.254 348 G C 0.517 175.419 174.900 0.003 0.000 0.981 348 G CA 0.619 45.737 45.100 0.029 0.000 0.670 348 G HN 0.643 nan 8.290 nan 0.000 0.528 349 K N 0.116 120.508 120.400 -0.013 0.000 2.372 349 K HA 0.190 4.489 4.320 -0.035 0.000 0.200 349 K C 1.056 177.584 176.600 -0.121 0.000 1.022 349 K CA -0.068 56.195 56.287 -0.041 0.000 1.125 349 K CB 0.076 32.588 32.500 0.020 0.000 0.855 349 K HN 0.409 nan 8.250 nan 0.000 0.524 350 N N 1.061 119.677 118.700 -0.141 0.000 2.725 350 N HA -0.198 4.520 4.740 -0.035 0.000 0.249 350 N C -0.488 174.841 175.510 -0.301 0.000 1.103 350 N CA 0.720 53.665 53.050 -0.174 0.000 0.707 350 N CB -1.372 37.046 38.487 -0.115 0.000 1.043 350 N HN 0.319 nan 8.380 nan 0.000 0.553 351 L N -4.811 116.071 121.223 -0.568 0.000 4.001 351 L HA -0.309 4.010 4.340 -0.035 0.000 0.413 351 L C 0.631 177.056 176.870 -0.741 0.000 1.185 351 L CA 0.561 54.743 54.840 -1.097 0.000 0.963 351 L CB -2.567 39.141 42.059 -0.586 0.000 1.976 351 L HN 0.426 nan 8.230 nan 0.000 0.939 352 A N 0.440 123.009 122.820 -0.417 0.000 2.498 352 A HA 0.463 4.762 4.320 -0.035 0.000 0.239 352 A C 0.695 178.156 177.584 -0.206 0.000 1.068 352 A CA 0.573 52.490 52.037 -0.200 0.000 0.766 352 A CB 0.363 19.301 19.000 -0.103 0.000 1.003 352 A HN 0.476 nan 8.150 nan 0.000 0.497 353 E N 0.000 120.079 120.200 -0.201 0.000 2.725 353 E HA 0.000 4.329 4.350 -0.035 0.000 0.291 353 E CA 0.000 56.256 56.400 -0.240 0.000 0.976 353 E CB 0.000 29.567 29.700 -0.221 0.000 0.812 353 E HN 0.000 nan 8.360 nan 0.000 0.440