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 2qx3_1_A DATA FIRST_RESID 24 DATA SEQUENCE GPVGYGAATT 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 QRRGLSHIYN 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 4.117 3.960 0.261 0.000 0.244 24 G C 0.000 174.550 174.900 -0.583 0.000 0.946 24 G CA 0.000 44.954 45.100 -0.243 0.000 0.502 25 P HA 0.473 nan 4.420 nan 0.000 0.271 25 P C -0.607 176.420 177.300 -0.455 0.000 1.216 25 P CA -0.147 62.172 63.100 -1.301 0.000 0.776 25 P CB 1.658 32.357 31.700 -1.668 0.000 0.881 26 V N 2.348 122.165 119.914 -0.162 0.000 2.459 26 V HA 0.736 5.013 4.120 0.261 0.000 0.295 26 V C 0.794 176.744 176.094 -0.240 0.000 1.029 26 V CA 0.740 62.977 62.300 -0.106 0.000 0.874 26 V CB 0.674 32.503 31.823 0.010 0.000 0.985 26 V HN 1.157 nan 8.190 nan 0.000 0.438 27 G N 3.534 111.944 108.800 -0.650 0.000 2.384 27 G HA2 -0.191 3.926 3.960 0.261 0.000 0.204 27 G HA3 -0.191 3.926 3.960 0.261 0.000 0.204 27 G C -0.094 174.228 174.900 -0.963 0.000 1.237 27 G CA 0.011 44.277 45.100 -1.391 0.000 1.060 27 G HN 0.449 nan 8.290 nan 0.000 0.514 28 Y N 1.414 121.469 120.300 -0.409 0.000 2.403 28 Y HA 0.152 4.853 4.550 0.252 0.000 0.291 28 Y C 2.800 178.756 175.900 0.095 0.000 1.143 28 Y CA 2.136 60.267 58.100 0.052 0.000 1.257 28 Y CB -0.133 38.432 38.460 0.174 0.000 0.984 28 Y HN 0.714 nan 8.280 nan 0.000 0.550 29 G N -1.359 107.509 108.800 0.113 0.000 3.448 29 G HA2 0.270 4.387 3.960 0.261 0.000 0.261 29 G HA3 0.270 4.387 3.960 0.261 0.000 0.261 29 G C 1.576 176.427 174.900 -0.082 0.000 1.173 29 G CA 0.424 45.563 45.100 0.066 0.000 0.835 29 G HN 0.364 nan 8.290 nan 0.000 0.534 30 A N 0.765 123.515 122.820 -0.115 0.000 2.019 30 A HA 0.227 4.704 4.320 0.261 0.000 0.219 30 A C 2.563 180.073 177.584 -0.124 0.000 1.164 30 A CA 1.866 53.796 52.037 -0.178 0.000 0.644 30 A CB -0.236 18.682 19.000 -0.136 0.000 0.805 30 A HN 0.694 nan 8.150 nan 0.000 0.449 31 A N -0.789 122.005 122.820 -0.045 0.000 2.206 31 A HA 0.212 4.689 4.320 0.261 0.000 0.211 31 A C 1.146 178.722 177.584 -0.014 0.000 1.158 31 A CA 0.848 52.872 52.037 -0.022 0.000 0.761 31 A CB -0.798 18.203 19.000 0.002 0.000 0.801 31 A HN 0.330 nan 8.150 nan 0.000 0.473 32 T N 1.278 115.820 114.554 -0.021 0.000 2.867 32 T HA 0.279 4.785 4.350 0.261 0.000 0.297 32 T C 1.354 176.085 174.700 0.051 0.000 0.989 32 T CA 0.974 63.101 62.100 0.044 0.000 1.159 32 T CB 0.832 69.767 68.868 0.111 0.000 0.928 32 T HN 0.531 nan 8.240 nan 0.000 0.538 33 T N -0.402 114.205 114.554 0.089 0.000 2.975 33 T HA 0.473 4.980 4.350 0.261 0.000 0.261 33 T C 1.433 176.208 174.700 0.124 0.000 0.984 33 T CA 0.292 62.450 62.100 0.097 0.000 0.911 33 T CB -0.049 68.858 68.868 0.065 0.000 1.127 33 T HN 0.954 nan 8.240 nan 0.000 0.514 34 G N 1.539 110.417 108.800 0.131 0.000 2.611 34 G HA2 -0.188 3.929 3.960 0.261 0.000 0.301 34 G HA3 -0.188 3.929 3.960 0.261 0.000 0.301 34 G C 0.993 175.941 174.900 0.081 0.000 1.233 34 G CA 0.163 45.330 45.100 0.112 0.000 0.993 34 G HN 1.190 nan 8.290 nan 0.000 0.553 35 G N 0.767 109.598 108.800 0.051 0.000 3.088 35 G HA2 0.517 4.634 3.960 0.261 0.000 0.212 35 G HA3 0.517 4.634 3.960 0.261 0.000 0.212 35 G C 1.731 176.655 174.900 0.040 0.000 1.173 35 G CA 1.428 46.543 45.100 0.026 0.000 0.779 35 G HN 2.453 nan 8.290 nan 0.000 0.540 36 G N 1.219 110.054 108.800 0.058 0.000 2.634 36 G HA2 -0.384 3.733 3.960 0.261 0.000 0.309 36 G HA3 -0.384 3.733 3.960 0.261 0.000 0.309 36 G C 0.821 175.748 174.900 0.044 0.000 1.265 36 G CA 0.389 45.522 45.100 0.055 0.000 0.998 36 G HN 0.342 nan 8.290 nan 0.000 0.551 37 N N 1.679 120.401 118.700 0.037 0.000 2.313 37 N HA 0.114 5.011 4.740 0.261 0.000 0.207 37 N C 0.445 175.969 175.510 0.024 0.000 1.141 37 N CA 0.303 53.371 53.050 0.029 0.000 0.830 37 N CB 0.102 38.605 38.487 0.027 0.000 1.008 37 N HN 0.349 nan 8.380 nan 0.000 0.481 38 K N 0.700 121.114 120.400 0.023 0.000 2.436 38 K HA 0.070 4.546 4.320 0.261 0.000 0.275 38 K C 0.126 176.732 176.600 0.010 0.000 0.999 38 K CA -0.152 56.146 56.287 0.018 0.000 0.980 38 K CB 0.989 33.497 32.500 0.014 0.000 0.919 38 K HN -0.178 nan 8.250 nan 0.000 0.484 39 V N 5.912 125.832 119.914 0.010 0.000 2.475 39 V HA -0.049 4.228 4.120 0.261 0.000 0.292 39 V C -1.815 174.279 176.094 0.001 0.000 1.003 39 V CA -0.895 61.409 62.300 0.007 0.000 1.120 39 V CB -0.397 31.431 31.823 0.008 0.000 0.937 39 V HN 0.604 nan 8.190 nan 0.000 0.476 40 P HA 0.097 nan 4.420 nan 0.000 0.266 40 P C -0.514 176.785 177.300 -0.002 0.000 1.195 40 P CA -0.043 63.056 63.100 -0.002 0.000 0.768 40 P CB 0.417 32.119 31.700 0.003 0.000 0.838 41 V N 4.538 124.449 119.914 -0.006 0.000 2.348 41 V HA 0.124 4.401 4.120 0.261 0.000 0.270 41 V C 0.398 176.499 176.094 0.012 0.000 1.037 41 V CA -0.620 61.679 62.300 -0.001 0.000 0.872 41 V CB 0.213 32.030 31.823 -0.010 0.000 1.002 41 V HN 0.500 nan 8.190 nan 0.000 0.464 42 N N 3.971 122.678 118.700 0.011 0.000 2.483 42 N HA 0.266 5.163 4.740 0.261 0.000 0.264 42 N C -0.357 175.170 175.510 0.029 0.000 1.197 42 N CA 0.026 53.086 53.050 0.016 0.000 0.927 42 N CB 1.516 40.004 38.487 0.001 0.000 1.065 42 N HN 0.613 nan 8.380 nan 0.000 0.461 43 V N -1.369 118.582 119.914 0.063 0.000 2.525 43 V HA 0.739 5.016 4.120 0.261 0.000 0.299 43 V C 0.599 176.773 176.094 0.134 0.000 1.034 43 V CA -0.948 61.410 62.300 0.097 0.000 0.863 43 V CB 1.264 33.159 31.823 0.120 0.000 0.999 43 V HN 0.569 nan 8.190 nan 0.000 0.423 44 A N 3.617 126.489 122.820 0.086 0.000 2.169 44 A HA 0.541 5.018 4.320 0.261 0.000 0.210 44 A C 1.133 178.838 177.584 0.200 0.000 1.168 44 A CA 1.044 53.111 52.037 0.051 0.000 0.813 44 A CB -0.117 18.890 19.000 0.011 0.000 0.861 44 A HN 1.377 nan 8.150 nan 0.000 0.481 45 T N -4.957 109.743 114.554 0.243 0.000 2.865 45 T HA 0.464 4.971 4.350 0.261 0.000 0.294 45 T C 0.581 175.323 174.700 0.071 0.000 1.119 45 T CA -0.008 62.242 62.100 0.251 0.000 1.007 45 T CB 0.724 69.640 68.868 0.080 0.000 1.225 45 T HN 0.564 nan 8.240 nan 0.000 0.515 46 F N 0.240 119.977 119.950 -0.356 0.000 2.407 46 F HA 0.229 4.914 4.527 0.264 0.000 0.299 46 F C 1.905 177.445 175.800 -0.433 0.000 1.097 46 F CA 0.735 58.192 58.000 -0.904 0.000 1.422 46 F CB -0.514 37.420 39.000 -1.777 0.000 1.067 46 F HN 0.636 nan 8.300 nan 0.000 0.539 47 E N 1.207 120.879 120.200 -0.881 0.000 2.072 47 E HA -0.124 4.383 4.350 0.261 0.000 0.191 47 E C 2.507 178.905 176.600 -0.335 0.000 0.985 47 E CA 0.977 56.965 56.400 -0.687 0.000 0.801 47 E CB -0.328 29.058 29.700 -0.524 0.000 0.750 47 E HN 0.549 nan 8.360 nan 0.000 0.452 48 A N 1.355 124.050 122.820 -0.208 0.000 1.933 48 A HA -0.194 4.283 4.320 0.261 0.000 0.218 48 A C 2.124 179.657 177.584 -0.084 0.000 1.175 48 A CA 1.326 53.302 52.037 -0.102 0.000 0.628 48 A CB -0.466 18.514 19.000 -0.034 0.000 0.814 48 A HN 0.225 nan 8.150 nan 0.000 0.444 49 M N -1.258 118.283 119.600 -0.098 0.000 2.086 49 M HA -0.228 4.409 4.480 0.261 0.000 0.261 49 M C 2.383 178.629 176.300 -0.090 0.000 1.067 49 M CA 2.374 57.632 55.300 -0.070 0.000 1.116 49 M CB -0.143 32.403 32.600 -0.091 0.000 1.348 49 M HN 0.485 nan 8.290 nan 0.000 0.407 50 Q N -0.131 119.577 119.800 -0.154 0.000 2.050 50 Q HA -0.172 4.325 4.340 0.261 0.000 0.202 50 Q C 2.082 178.033 176.000 -0.081 0.000 0.980 50 Q CA 2.528 58.261 55.803 -0.117 0.000 0.840 50 Q CB -0.556 28.076 28.738 -0.176 0.000 0.898 50 Q HN 0.560 nan 8.270 nan 0.000 0.424 51 S N -0.753 114.886 115.700 -0.102 0.000 2.370 51 S HA -0.201 4.426 4.470 0.261 0.000 0.226 51 S C 1.910 176.496 174.600 -0.024 0.000 1.033 51 S CA 1.511 59.674 58.200 -0.063 0.000 1.011 51 S CB -0.610 62.546 63.200 -0.074 0.000 0.852 51 S HN 0.553 nan 8.310 nan 0.000 0.457 52 A N 1.202 124.008 122.820 -0.023 0.000 1.902 52 A HA -0.009 4.468 4.320 0.261 0.000 0.217 52 A C 2.135 179.738 177.584 0.031 0.000 1.181 52 A CA 1.589 53.626 52.037 -0.000 0.000 0.623 52 A CB -0.816 18.174 19.000 -0.015 0.000 0.818 52 A HN 0.629 nan 8.150 nan 0.000 0.443 53 I N 0.121 120.703 120.570 0.021 0.000 2.163 53 I HA -0.270 4.057 4.170 0.261 0.000 0.243 53 I C 1.828 178.016 176.117 0.118 0.000 1.085 53 I CA 1.637 62.982 61.300 0.075 0.000 1.347 53 I CB -0.457 37.569 38.000 0.043 0.000 1.044 53 I HN 0.260 nan 8.210 nan 0.000 0.408 54 D N 0.314 120.747 120.400 0.055 0.000 2.178 54 D HA -0.132 4.665 4.640 0.261 0.000 0.201 54 D C 2.342 178.673 176.300 0.052 0.000 0.980 54 D CA 1.288 55.313 54.000 0.041 0.000 0.842 54 D CB -0.189 40.615 40.800 0.006 0.000 0.948 54 D HN 0.220 nan 8.370 nan 0.000 0.472 55 S N -0.378 115.361 115.700 0.065 0.000 2.436 55 S HA -0.097 4.530 4.470 0.261 0.000 0.228 55 S C 0.647 175.315 174.600 0.113 0.000 1.014 55 S CA -0.251 57.989 58.200 0.066 0.000 0.950 55 S CB -0.164 63.068 63.200 0.053 0.000 0.784 55 S HN 0.301 nan 8.310 nan 0.000 0.504 56 Y N 3.483 123.783 120.300 0.000 0.000 2.712 56 Y HA 0.033 4.740 4.550 0.261 0.000 0.333 56 Y C 1.600 177.506 175.900 0.009 0.000 1.225 56 Y CA -0.464 57.640 58.100 0.007 0.000 1.499 56 Y CB 0.459 38.925 38.460 0.011 0.000 1.288 56 Y HN 0.143 nan 8.280 nan 0.000 0.575 57 S N 2.815 118.281 115.700 -0.390 0.000 2.423 57 S HA 0.063 4.690 4.470 0.261 0.000 0.231 57 S C 1.541 175.818 174.600 -0.537 0.000 1.014 57 S CA 0.837 58.812 58.200 -0.375 0.000 0.965 57 S CB -0.498 62.557 63.200 -0.242 0.000 0.785 57 S HN 1.696 nan 8.310 nan 0.000 0.495 58 G N 0.126 108.226 108.800 -1.168 0.000 2.255 58 G HA2 -0.066 4.050 3.960 0.261 0.000 0.196 58 G HA3 -0.066 4.050 3.960 0.261 0.000 0.196 58 G C 0.098 174.736 174.900 -0.437 0.000 0.998 58 G CA 0.182 44.866 45.100 -0.692 0.000 0.656 58 G HN 1.690 nan 8.290 nan 0.000 0.490 59 S N -2.089 113.338 115.700 -0.456 0.000 2.615 59 S HA 0.788 5.414 4.470 0.261 0.000 0.269 59 S C 0.894 175.540 174.600 0.076 0.000 1.161 59 S CA 0.794 58.975 58.200 -0.031 0.000 0.817 59 S CB 1.445 64.641 63.200 -0.008 0.000 1.131 59 S HN 2.148 nan 8.310 nan 0.000 0.467 60 G N -0.317 108.575 108.800 0.153 0.000 2.279 60 G HA2 0.382 4.499 3.960 0.261 0.000 0.223 60 G HA3 0.382 4.499 3.960 0.261 0.000 0.223 60 G C 1.164 176.174 174.900 0.183 0.000 1.015 60 G CA 0.393 45.579 45.100 0.144 0.000 0.621 60 G HN 2.767 nan 8.290 nan 0.000 0.506 61 G N -1.184 107.790 108.800 0.290 0.000 2.957 61 G HA2 0.496 4.613 3.960 0.261 0.000 0.636 61 G HA3 0.496 4.613 3.960 0.261 0.000 0.636 61 G C -1.211 173.689 174.900 -0.000 0.000 1.401 61 G CA -0.017 45.167 45.100 0.141 0.000 0.941 61 G HN 1.757 nan 8.290 nan 0.000 0.610 62 L N 2.557 123.638 121.223 -0.237 0.000 2.470 62 L HA 0.853 5.350 4.340 0.261 0.000 0.268 62 L C -0.915 175.829 176.870 -0.211 0.000 0.964 62 L CA -0.879 53.724 54.840 -0.395 0.000 0.839 62 L CB 2.405 43.831 42.059 -1.055 0.000 1.276 62 L HN 0.728 nan 8.230 nan 0.000 0.403 63 V N 6.172 126.014 119.914 -0.120 0.000 2.409 63 V HA 0.505 4.782 4.120 0.261 0.000 0.291 63 V C -0.345 175.722 176.094 -0.045 0.000 1.020 63 V CA -0.469 61.795 62.300 -0.059 0.000 0.848 63 V CB 1.582 33.393 31.823 -0.020 0.000 0.990 63 V HN 0.615 nan 8.190 nan 0.000 0.430 64 L N 4.718 125.927 121.223 -0.024 0.000 2.298 64 L HA 0.528 5.025 4.340 0.261 0.000 0.284 64 L C 0.319 177.223 176.870 0.057 0.000 1.013 64 L CA -0.211 54.637 54.840 0.013 0.000 0.824 64 L CB 1.259 43.328 42.059 0.018 0.000 1.221 64 L HN 0.644 nan 8.230 nan 0.000 0.418 65 N N 2.965 121.701 118.700 0.060 0.000 2.500 65 N HA 0.072 4.969 4.740 0.261 0.000 0.236 65 N C -1.248 174.337 175.510 0.125 0.000 1.022 65 N CA -0.504 52.590 53.050 0.073 0.000 0.935 65 N CB 0.731 39.236 38.487 0.030 0.000 1.147 65 N HN 0.476 nan 8.380 nan 0.000 0.512 66 Y N 3.927 124.257 120.300 0.051 0.000 2.393 66 Y HA 0.113 4.821 4.550 0.265 0.000 0.338 66 Y C 1.230 177.175 175.900 0.075 0.000 1.029 66 Y CA 0.098 58.252 58.100 0.089 0.000 1.239 66 Y CB 0.867 39.418 38.460 0.152 0.000 1.170 66 Y HN 0.510 nan 8.280 nan 0.000 0.515 67 T N 1.241 115.462 114.554 -0.556 0.000 3.010 67 T HA 0.318 4.824 4.350 0.261 0.000 0.257 67 T C 0.891 175.247 174.700 -0.572 0.000 1.020 67 T CA 0.168 62.003 62.100 -0.442 0.000 0.938 67 T CB -0.357 68.398 68.868 -0.190 0.000 1.049 67 T HN 0.788 nan 8.240 nan 0.000 0.522 68 G N 1.545 109.728 108.800 -1.029 0.000 2.491 68 G HA2 0.400 4.517 3.960 0.261 0.000 0.238 68 G HA3 0.400 4.517 3.960 0.261 0.000 0.238 68 G C -0.511 174.256 174.900 -0.221 0.000 1.277 68 G CA -0.708 44.135 45.100 -0.428 0.000 0.851 68 G HN 0.488 nan 8.290 nan 0.000 0.573 69 K N 2.278 122.661 120.400 -0.029 0.000 2.679 69 K HA 0.141 4.617 4.320 0.261 0.000 0.188 69 K C -0.860 175.747 176.600 0.012 0.000 1.055 69 K CA -0.540 55.749 56.287 0.004 0.000 1.006 69 K CB 1.132 33.612 32.500 -0.032 0.000 1.317 69 K HN 0.435 nan 8.250 nan 0.000 0.584 70 F N 2.535 122.414 119.950 -0.119 0.000 2.578 70 F HA -0.020 4.667 4.527 0.265 0.000 0.376 70 F C 0.620 176.173 175.800 -0.413 0.000 1.085 70 F CA 0.022 57.859 58.000 -0.272 0.000 1.260 70 F CB 0.467 39.220 39.000 -0.412 0.000 1.095 70 F HN 0.362 nan 8.300 nan 0.000 0.573 71 D N 6.102 125.925 120.400 -0.961 0.000 2.411 71 D HA 0.074 4.871 4.640 0.261 0.000 0.225 71 D C 0.575 176.513 176.300 -0.603 0.000 1.156 71 D CA -0.117 53.534 54.000 -0.582 0.000 0.874 71 D CB 0.045 40.612 40.800 -0.389 0.000 1.034 71 D HN 0.420 nan 8.370 nan 0.000 0.502 72 F N 1.738 121.718 119.950 0.050 0.000 2.451 72 F HA 0.083 4.767 4.527 0.263 0.000 0.299 72 F C 2.547 178.433 175.800 0.143 0.000 1.101 72 F CA 0.733 58.899 58.000 0.277 0.000 1.436 72 F CB -0.224 39.014 39.000 0.397 0.000 1.074 72 F HN 0.522 nan 8.300 nan 0.000 0.553 73 G N -0.554 108.356 108.800 0.184 0.000 2.509 73 G HA2 -0.218 3.899 3.960 0.261 0.000 0.218 73 G HA3 -0.218 3.899 3.960 0.261 0.000 0.218 73 G C 1.681 176.614 174.900 0.055 0.000 1.124 73 G CA 1.278 46.442 45.100 0.107 0.000 0.776 73 G HN 0.422 nan 8.290 nan 0.000 0.547 74 T N -0.991 113.553 114.554 -0.016 0.000 3.035 74 T HA 0.180 4.686 4.350 0.261 0.000 0.268 74 T C 1.155 175.906 174.700 0.084 0.000 1.109 74 T CA -0.005 62.079 62.100 -0.026 0.000 1.119 74 T CB -0.137 68.630 68.868 -0.168 0.000 0.900 74 T HN 0.160 nan 8.240 nan 0.000 0.503 75 I N 2.276 122.954 120.570 0.180 0.000 2.294 75 I HA 0.237 4.564 4.170 0.261 0.000 0.295 75 I C 1.044 177.258 176.117 0.161 0.000 1.098 75 I CA -0.618 60.809 61.300 0.212 0.000 1.277 75 I CB 0.921 39.109 38.000 0.312 0.000 1.434 75 I HN -0.062 nan 8.210 nan 0.000 0.498 76 K N 2.834 123.303 120.400 0.115 0.000 2.361 76 K HA 0.089 4.566 4.320 0.261 0.000 0.196 76 K C -0.004 176.652 176.600 0.093 0.000 1.039 76 K CA 0.511 56.853 56.287 0.091 0.000 1.001 76 K CB -0.022 32.517 32.500 0.063 0.000 0.795 76 K HN 0.502 nan 8.250 nan 0.000 0.495 77 D N -0.311 120.152 120.400 0.105 0.000 2.736 77 D HA 0.093 4.890 4.640 0.261 0.000 0.243 77 D C 0.234 176.618 176.300 0.139 0.000 1.304 77 D CA -0.329 53.733 54.000 0.104 0.000 0.934 77 D CB 1.717 42.563 40.800 0.076 0.000 1.382 77 D HN -0.346 nan 8.370 nan 0.000 0.571 78 V N 2.679 122.694 119.914 0.168 0.000 3.510 78 V HA -0.036 4.240 4.120 0.261 0.000 0.270 78 V C 1.208 177.452 176.094 0.251 0.000 1.201 78 V CA 0.829 63.281 62.300 0.253 0.000 1.166 78 V CB -0.291 31.684 31.823 0.253 0.000 0.825 78 V HN 0.770 nan 8.190 nan 0.000 0.484 79 c N -0.669 118.036 118.600 0.176 0.000 3.183 79 c HA 0.423 5.149 4.570 0.261 0.000 0.285 79 c C 2.473 176.635 174.090 0.120 0.000 1.313 79 c CA 0.026 56.482 56.329 0.211 0.000 1.711 79 c CB -0.519 42.119 42.510 0.213 0.000 2.135 79 c HN 0.599 nan 8.230 nan 0.000 0.651 80 A N 0.232 123.073 122.820 0.035 0.000 2.066 80 A HA -0.106 4.371 4.320 0.261 0.000 0.218 80 A C 2.130 179.615 177.584 -0.165 0.000 1.157 80 A CA 1.283 53.272 52.037 -0.080 0.000 0.670 80 A CB -0.198 18.792 19.000 -0.017 0.000 0.804 80 A HN 0.555 nan 8.150 nan 0.000 0.453 81 Q N -0.273 119.478 119.800 -0.081 0.000 2.083 81 Q HA -0.155 4.342 4.340 0.261 0.000 0.198 81 Q C 2.142 178.033 176.000 -0.181 0.000 0.969 81 Q CA 1.518 57.267 55.803 -0.091 0.000 0.838 81 Q CB -0.671 28.081 28.738 0.024 0.000 0.900 81 Q HN 1.075 nan 8.270 nan 0.000 0.436 82 W N 1.350 122.463 121.300 -0.312 0.000 2.392 82 W HA -0.042 4.774 4.660 0.259 0.000 0.279 82 W C 1.358 177.780 176.519 -0.162 0.000 1.225 82 W CA 0.773 57.943 57.345 -0.292 0.000 1.233 82 W CB -0.581 28.672 29.460 -0.344 0.000 1.122 82 W HN 0.103 nan 8.180 nan 0.000 0.561 83 K N 0.892 120.767 120.400 -0.874 0.000 2.103 83 K HA 0.007 4.484 4.320 0.261 0.000 0.204 83 K C 1.236 177.631 176.600 -0.342 0.000 1.052 83 K CA 0.511 56.331 56.287 -0.780 0.000 0.945 83 K CB -0.322 31.640 32.500 -0.896 0.000 0.722 83 K HN 0.041 nan 8.250 nan 0.000 0.443 84 L N 2.807 123.872 121.223 -0.263 0.000 2.439 84 L HA 0.147 4.644 4.340 0.261 0.000 0.269 84 L C -2.056 174.757 176.870 -0.095 0.000 1.179 84 L CA -2.129 52.622 54.840 -0.148 0.000 0.828 84 L CB 0.255 42.247 42.059 -0.112 0.000 1.106 84 L HN 0.097 nan 8.230 nan 0.000 0.467 85 P HA 0.075 nan 4.420 nan 0.000 0.271 85 P C -0.783 176.493 177.300 -0.040 0.000 1.218 85 P CA -0.433 62.643 63.100 -0.039 0.000 0.780 85 P CB 0.722 32.410 31.700 -0.020 0.000 0.901 86 A N 3.517 126.317 122.820 -0.033 0.000 2.483 86 A HA 0.143 4.620 4.320 0.261 0.000 0.238 86 A C 0.216 177.749 177.584 -0.085 0.000 1.070 86 A CA 0.132 52.139 52.037 -0.051 0.000 0.770 86 A CB -0.351 18.631 19.000 -0.030 0.000 1.008 86 A HN 0.456 nan 8.150 nan 0.000 0.497 87 K N 1.592 121.880 120.400 -0.186 0.000 2.389 87 K HA 0.491 4.967 4.320 0.261 0.000 0.261 87 K C -1.184 175.172 176.600 -0.406 0.000 1.014 87 K CA -0.033 55.988 56.287 -0.442 0.000 0.920 87 K CB 1.677 33.760 32.500 -0.695 0.000 1.149 87 K HN 0.673 nan 8.250 nan 0.000 0.444 88 T N 1.286 115.711 114.554 -0.215 0.000 2.928 88 T HA 0.248 4.754 4.350 0.261 0.000 0.296 88 T C -0.436 174.321 174.700 0.096 0.000 1.000 88 T CA -0.694 61.384 62.100 -0.037 0.000 0.989 88 T CB 1.602 70.469 68.868 -0.001 0.000 1.005 88 T HN 0.078 nan 8.240 nan 0.000 0.442 89 V N 3.369 123.353 119.914 0.116 0.000 2.607 89 V HA 0.394 4.670 4.120 0.261 0.000 0.289 89 V C 0.150 176.284 176.094 0.067 0.000 1.053 89 V CA -0.458 61.905 62.300 0.105 0.000 0.996 89 V CB 1.504 33.363 31.823 0.060 0.000 0.995 89 V HN 0.799 nan 8.190 nan 0.000 0.476 90 Q N 3.285 123.113 119.800 0.048 0.000 2.325 90 Q HA 0.567 5.064 4.340 0.261 0.000 0.270 90 Q C -1.225 174.794 176.000 0.032 0.000 1.020 90 Q CA -0.491 55.333 55.803 0.035 0.000 0.785 90 Q CB 2.031 30.786 28.738 0.029 0.000 1.259 90 Q HN 0.675 nan 8.270 nan 0.000 0.452 91 I N 3.605 124.194 120.570 0.031 0.000 2.330 91 I HA 0.303 4.630 4.170 0.261 0.000 0.286 91 I C -0.369 175.764 176.117 0.026 0.000 1.025 91 I CA -0.257 61.067 61.300 0.040 0.000 1.197 91 I CB 0.909 38.934 38.000 0.042 0.000 1.358 91 I HN 0.240 nan 8.210 nan 0.000 0.467 92 K N 5.820 126.237 120.400 0.029 0.000 2.413 92 K HA 0.357 4.834 4.320 0.261 0.000 0.257 92 K C -0.151 176.458 176.600 0.014 0.000 0.946 92 K CA -0.514 55.781 56.287 0.012 0.000 0.823 92 K CB 0.743 33.250 32.500 0.011 0.000 1.109 92 K HN 0.469 nan 8.250 nan 0.000 0.427 93 N N 2.379 121.079 118.700 -0.000 0.000 2.716 93 N HA -0.209 4.688 4.740 0.261 0.000 0.250 93 N C -1.679 173.846 175.510 0.025 0.000 1.033 93 N CA 1.244 54.298 53.050 0.007 0.000 0.727 93 N CB -0.667 37.826 38.487 0.011 0.000 0.950 93 N HN 0.594 nan 8.380 nan 0.000 0.541 94 K N -0.529 119.899 120.400 0.047 0.000 2.426 94 K HA 0.660 5.137 4.320 0.261 0.000 0.251 94 K C -0.650 176.038 176.600 0.147 0.000 0.941 94 K CA -0.691 55.654 56.287 0.097 0.000 0.808 94 K CB 2.132 34.729 32.500 0.162 0.000 1.265 94 K HN -0.033 nan 8.250 nan 0.000 0.432 95 S N 0.720 116.542 115.700 0.204 0.000 2.671 95 S HA 0.348 4.974 4.470 0.261 0.000 0.299 95 S C -1.244 173.522 174.600 0.276 0.000 1.116 95 S CA -0.670 57.656 58.200 0.210 0.000 0.912 95 S CB 1.157 64.474 63.200 0.195 0.000 1.130 95 S HN 0.778 nan 8.310 nan 0.000 0.501 96 D N 0.322 120.839 120.400 0.196 0.000 2.737 96 D HA -0.106 4.691 4.640 0.261 0.000 0.243 96 D C -1.141 175.220 176.300 0.101 0.000 1.109 96 D CA 0.511 54.612 54.000 0.167 0.000 0.702 96 D CB -1.482 39.442 40.800 0.207 0.000 1.068 96 D HN 0.201 nan 8.370 nan 0.000 0.432 97 V N 0.500 120.451 119.914 0.062 0.000 2.531 97 V HA 0.488 4.765 4.120 0.261 0.000 0.301 97 V C 0.524 176.622 176.094 0.007 0.000 1.034 97 V CA -0.467 61.816 62.300 -0.028 0.000 0.865 97 V CB 2.413 34.218 31.823 -0.031 0.000 0.995 97 V HN 0.116 nan 8.190 nan 0.000 0.424 98 T N 6.088 120.633 114.554 -0.014 0.000 2.771 98 T HA 0.648 5.155 4.350 0.261 0.000 0.281 98 T C -0.245 174.452 174.700 -0.005 0.000 0.982 98 T CA -0.113 61.992 62.100 0.009 0.000 0.978 98 T CB 0.910 69.791 68.868 0.023 0.000 0.930 98 T HN 0.400 nan 8.240 nan 0.000 0.447 99 I N 4.460 125.033 120.570 0.005 0.000 2.330 99 I HA 0.398 4.725 4.170 0.261 0.000 0.289 99 I C 0.104 176.232 176.117 0.018 0.000 1.001 99 I CA -0.743 60.569 61.300 0.020 0.000 1.193 99 I CB 0.975 38.992 38.000 0.027 0.000 1.345 99 I HN 0.546 nan 8.210 nan 0.000 0.461 100 K N 4.859 125.284 120.400 0.043 0.000 2.427 100 K HA 0.732 5.209 4.320 0.261 0.000 0.252 100 K C -0.364 176.296 176.600 0.101 0.000 0.931 100 K CA -0.757 55.552 56.287 0.037 0.000 0.793 100 K CB 1.974 34.474 32.500 0.001 0.000 1.211 100 K HN 0.534 nan 8.250 nan 0.000 0.426 101 G N 1.520 110.383 108.800 0.106 0.000 2.380 101 G HA2 0.457 4.573 3.960 0.261 0.000 0.262 101 G HA3 0.457 4.573 3.960 0.261 0.000 0.262 101 G C -0.093 174.855 174.900 0.079 0.000 1.243 101 G CA -0.622 44.581 45.100 0.172 0.000 0.865 101 G HN 0.841 nan 8.290 nan 0.000 0.513 102 A N 2.426 125.276 122.820 0.049 0.000 2.448 102 A HA 0.316 4.793 4.320 0.261 0.000 0.239 102 A C 0.843 178.431 177.584 0.006 0.000 1.080 102 A CA -0.260 51.778 52.037 0.001 0.000 0.779 102 A CB 0.080 19.057 19.000 -0.038 0.000 1.026 102 A HN 0.863 nan 8.150 nan 0.000 0.499 103 N N -0.069 118.627 118.700 -0.005 0.000 2.454 103 N HA 0.348 5.245 4.740 0.261 0.000 0.260 103 N C 1.184 176.698 175.510 0.007 0.000 1.218 103 N CA 1.698 54.748 53.050 0.001 0.000 0.904 103 N CB 0.292 38.772 38.487 -0.011 0.000 1.065 103 N HN 1.443 nan 8.380 nan 0.000 0.462 104 G N 1.461 110.279 108.800 0.030 0.000 2.184 104 G HA2 -0.310 3.807 3.960 0.261 0.000 0.264 104 G HA3 -0.310 3.807 3.960 0.261 0.000 0.264 104 G C 0.142 175.071 174.900 0.048 0.000 0.975 104 G CA 0.570 45.694 45.100 0.040 0.000 0.642 104 G HN 1.100 nan 8.290 nan 0.000 0.536 105 S N -0.193 115.533 115.700 0.043 0.000 2.576 105 S HA 0.774 5.401 4.470 0.261 0.000 0.276 105 S C 0.147 174.852 174.600 0.176 0.000 1.339 105 S CA 0.714 58.938 58.200 0.040 0.000 1.039 105 S CB 2.071 65.262 63.200 -0.015 0.000 0.902 105 S HN 2.019 nan 8.310 nan 0.000 0.516 106 A N 1.428 124.386 122.820 0.231 0.000 2.455 106 A HA 0.837 5.314 4.320 0.261 0.000 0.300 106 A C -0.477 177.266 177.584 0.265 0.000 1.040 106 A CA -0.522 51.685 52.037 0.283 0.000 0.697 106 A CB 1.402 20.566 19.000 0.272 0.000 1.265 106 A HN 1.703 nan 8.150 nan 0.000 0.407 107 A N 1.407 124.241 122.820 0.023 0.000 2.343 107 A HA 0.664 5.141 4.320 0.261 0.000 0.316 107 A C -0.050 177.212 177.584 -0.537 0.000 1.104 107 A CA -0.557 51.193 52.037 -0.479 0.000 0.768 107 A CB 0.774 18.982 19.000 -1.321 0.000 1.213 107 A HN 0.859 nan 8.150 nan 0.000 0.456 108 N N 2.172 120.454 118.700 -0.696 0.000 2.453 108 N HA 0.318 5.215 4.740 0.261 0.000 0.270 108 N C -1.085 174.147 175.510 -0.464 0.000 1.195 108 N CA 0.023 52.602 53.050 -0.784 0.000 0.902 108 N CB 0.023 37.449 38.487 -1.768 0.000 1.186 108 N HN 0.586 nan 8.380 nan 0.000 0.510 109 F N -2.150 117.549 119.950 -0.418 0.000 2.643 109 F HA 0.808 5.493 4.527 0.264 0.000 0.314 109 F C 0.050 175.666 175.800 -0.307 0.000 1.096 109 F CA -1.085 56.640 58.000 -0.458 0.000 0.953 109 F CB 0.581 39.174 39.000 -0.678 0.000 1.345 109 F HN -0.205 nan 8.300 nan 0.000 0.468 110 G N 0.538 109.331 108.800 -0.012 0.000 2.667 110 G HA2 0.761 4.878 3.960 0.261 0.000 0.310 110 G HA3 0.761 4.878 3.960 0.261 0.000 0.310 110 G C -1.688 173.269 174.900 0.095 0.000 1.259 110 G CA -1.146 43.937 45.100 -0.028 0.000 1.019 110 G HN 0.757 nan 8.290 nan 0.000 0.496 111 I N -0.197 120.395 120.570 0.038 0.000 2.534 111 I HA 0.424 4.751 4.170 0.261 0.000 0.288 111 I C -0.325 175.806 176.117 0.025 0.000 1.077 111 I CA -0.584 60.749 61.300 0.054 0.000 1.051 111 I CB 2.546 40.571 38.000 0.042 0.000 1.234 111 I HN 0.261 nan 8.210 nan 0.000 0.425 112 R N 4.519 125.035 120.500 0.028 0.000 2.562 112 R HA 0.754 5.251 4.340 0.261 0.000 0.298 112 R C -1.339 174.969 176.300 0.013 0.000 0.961 112 R CA -0.853 55.256 56.100 0.015 0.000 0.881 112 R CB 2.665 32.972 30.300 0.012 0.000 1.159 112 R HN 0.301 nan 8.270 nan 0.000 0.450 113 V N 4.034 123.950 119.914 0.004 0.000 2.378 113 V HA 0.384 4.661 4.120 0.261 0.000 0.288 113 V C -0.479 175.602 176.094 -0.020 0.000 1.016 113 V CA -0.700 61.597 62.300 -0.005 0.000 0.840 113 V CB 1.716 33.534 31.823 -0.008 0.000 0.994 113 V HN 0.443 nan 8.190 nan 0.000 0.431 114 V N 4.301 124.200 119.914 -0.024 0.000 2.588 114 V HA 0.940 5.217 4.120 0.261 0.000 0.304 114 V C 0.812 176.881 176.094 -0.042 0.000 1.042 114 V CA 0.477 62.761 62.300 -0.027 0.000 0.877 114 V CB 0.964 32.778 31.823 -0.014 0.000 0.996 114 V HN 1.210 nan 8.190 nan 0.000 0.425 115 G N 4.713 113.488 108.800 -0.043 0.000 2.527 115 G HA2 -0.303 3.814 3.960 0.261 0.000 0.268 115 G HA3 -0.303 3.814 3.960 0.261 0.000 0.268 115 G C 0.279 175.128 174.900 -0.084 0.000 1.175 115 G CA 0.480 45.558 45.100 -0.036 0.000 0.962 115 G HN 0.954 nan 8.290 nan 0.000 0.560 116 N N 2.330 121.004 118.700 -0.044 0.000 3.193 116 N HA 0.531 5.428 4.740 0.261 0.000 0.312 116 N C 0.036 175.459 175.510 -0.145 0.000 1.261 116 N CA 1.127 54.162 53.050 -0.025 0.000 1.208 116 N CB -0.715 37.827 38.487 0.091 0.000 1.471 116 N HN 1.220 nan 8.380 nan 0.000 0.548 117 A N 2.441 124.995 122.820 -0.443 0.000 2.335 117 A HA 0.564 5.041 4.320 0.261 0.000 0.304 117 A C -1.108 176.154 177.584 -0.536 0.000 1.118 117 A CA -0.689 51.166 52.037 -0.302 0.000 0.757 117 A CB 0.952 19.871 19.000 -0.134 0.000 1.188 117 A HN 0.582 nan 8.150 nan 0.000 0.460 118 H N 1.205 120.304 119.070 0.048 0.000 2.895 118 H HA 0.409 5.122 4.556 0.262 0.000 0.373 118 H C -0.425 174.938 175.328 0.058 0.000 1.174 118 H CA -0.418 55.654 56.048 0.039 0.000 1.144 118 H CB 1.744 31.525 29.762 0.033 0.000 1.793 118 H HN 0.883 nan 8.280 nan 0.000 0.551 119 N N 0.784 119.592 118.700 0.179 0.000 2.688 119 N HA -0.168 4.729 4.740 0.261 0.000 0.261 119 N C -1.961 173.626 175.510 0.127 0.000 1.116 119 N CA 0.274 53.409 53.050 0.142 0.000 0.689 119 N CB -1.139 37.429 38.487 0.135 0.000 0.882 119 N HN 0.344 nan 8.380 nan 0.000 0.554 120 V N 3.335 123.321 119.914 0.120 0.000 2.588 120 V HA 0.581 4.858 4.120 0.261 0.000 0.304 120 V C 0.633 176.805 176.094 0.130 0.000 1.042 120 V CA -0.685 61.676 62.300 0.102 0.000 0.877 120 V CB 1.838 33.701 31.823 0.067 0.000 0.996 120 V HN 0.282 nan 8.190 nan 0.000 0.425 121 I N 5.610 126.249 120.570 0.116 0.000 2.404 121 I HA 0.536 4.863 4.170 0.261 0.000 0.293 121 I C -0.746 175.376 176.117 0.009 0.000 0.992 121 I CA -0.440 60.924 61.300 0.107 0.000 1.149 121 I CB 1.798 39.886 38.000 0.147 0.000 1.315 121 I HN 0.421 nan 8.210 nan 0.000 0.446 122 I N 6.179 126.717 120.570 -0.054 0.000 2.410 122 I HA 0.417 4.743 4.170 0.261 0.000 0.286 122 I C -0.556 175.464 176.117 -0.161 0.000 1.009 122 I CA -0.333 60.921 61.300 -0.077 0.000 1.111 122 I CB 1.671 39.639 38.000 -0.053 0.000 1.262 122 I HN 0.582 nan 8.210 nan 0.000 0.443 123 Q N 4.565 124.283 119.800 -0.136 0.000 2.340 123 Q HA 0.332 4.829 4.340 0.261 0.000 0.276 123 Q C -0.175 175.777 176.000 -0.081 0.000 1.048 123 Q CA -0.615 55.082 55.803 -0.176 0.000 0.832 123 Q CB 1.742 30.329 28.738 -0.251 0.000 1.373 123 Q HN 0.583 nan 8.270 nan 0.000 0.409 124 N N 1.463 120.131 118.700 -0.053 0.000 2.714 124 N HA -0.160 4.737 4.740 0.261 0.000 0.250 124 N C -1.256 174.274 175.510 0.032 0.000 1.117 124 N CA 1.017 54.065 53.050 -0.003 0.000 0.719 124 N CB -0.213 38.258 38.487 -0.027 0.000 1.081 124 N HN 0.483 nan 8.380 nan 0.000 0.557 125 M N 0.219 119.825 119.600 0.011 0.000 2.233 125 M HA 0.267 4.903 4.480 0.261 0.000 0.355 125 M C 0.205 176.517 176.300 0.019 0.000 1.191 125 M CA 0.035 55.342 55.300 0.011 0.000 1.101 125 M CB 1.091 33.652 32.600 -0.066 0.000 1.592 125 M HN -0.014 nan 8.290 nan 0.000 0.461 126 T N 5.088 119.683 114.554 0.068 0.000 2.756 126 T HA 0.674 5.181 4.350 0.261 0.000 0.290 126 T C -0.013 174.722 174.700 0.059 0.000 0.985 126 T CA -0.312 61.861 62.100 0.122 0.000 0.955 126 T CB 0.432 69.460 68.868 0.267 0.000 0.930 126 T HN 0.452 nan 8.240 nan 0.000 0.451 127 I N 2.987 123.498 120.570 -0.099 0.000 2.439 127 I HA 0.608 4.935 4.170 0.261 0.000 0.283 127 I C 0.481 176.267 176.117 -0.551 0.000 1.023 127 I CA -0.607 60.531 61.300 -0.270 0.000 1.100 127 I CB 1.783 39.603 38.000 -0.300 0.000 1.238 127 I HN 0.704 nan 8.210 nan 0.000 0.445 128 G N 5.443 113.844 108.800 -0.664 0.000 2.612 128 G HA2 0.652 4.769 3.960 0.261 0.000 0.298 128 G HA3 0.652 4.769 3.960 0.261 0.000 0.298 128 G C -0.254 174.236 174.900 -0.684 0.000 1.336 128 G CA -0.792 43.411 45.100 -1.495 0.000 0.953 128 G HN 0.620 nan 8.290 nan 0.000 0.482 129 L N 0.121 120.917 121.223 -0.713 0.000 3.601 129 L HA -0.169 4.328 4.340 0.261 0.000 0.469 129 L C -0.021 176.860 176.870 0.019 0.000 1.294 129 L CA -0.119 54.551 54.840 -0.284 0.000 0.829 129 L CB -1.355 40.690 42.059 -0.022 0.000 1.628 129 L HN 0.390 nan 8.230 nan 0.000 0.868 130 L N 0.304 121.547 121.223 0.034 0.000 2.395 130 L HA 0.253 4.750 4.340 0.261 0.000 0.269 130 L C 1.017 177.972 176.870 0.142 0.000 1.133 130 L CA -0.312 54.548 54.840 0.035 0.000 0.812 130 L CB 0.707 42.757 42.059 -0.015 0.000 1.125 130 L HN 0.287 nan 8.230 nan 0.000 0.452 131 Q N 1.133 120.942 119.800 0.015 0.000 2.394 131 Q HA 0.344 4.841 4.340 0.261 0.000 0.248 131 Q C 0.860 176.849 176.000 -0.020 0.000 0.992 131 Q CA 0.552 56.345 55.803 -0.016 0.000 0.888 131 Q CB 0.819 29.527 28.738 -0.051 0.000 1.257 131 Q HN 0.947 nan 8.270 nan 0.000 0.462 132 G N 0.163 108.944 108.800 -0.033 0.000 2.296 132 G HA2 -0.110 4.007 3.960 0.261 0.000 0.188 132 G HA3 -0.110 4.007 3.960 0.261 0.000 0.188 132 G C 0.636 175.548 174.900 0.020 0.000 1.000 132 G CA -0.143 44.950 45.100 -0.012 0.000 0.672 132 G HN 1.201 nan 8.290 nan 0.000 0.483 133 G N 0.695 109.496 108.800 0.003 0.000 2.634 133 G HA2 -0.441 3.676 3.960 0.261 0.000 0.318 133 G HA3 -0.441 3.676 3.960 0.261 0.000 0.318 133 G C 0.939 175.844 174.900 0.009 0.000 1.207 133 G CA 1.543 46.644 45.100 0.001 0.000 0.987 133 G HN 1.341 nan 8.290 nan 0.000 0.547 134 E N 0.482 120.695 120.200 0.020 0.000 2.267 134 E HA -0.104 4.402 4.350 0.261 0.000 0.197 134 E C 1.336 177.952 176.600 0.028 0.000 0.998 134 E CA 1.346 57.757 56.400 0.018 0.000 0.830 134 E CB -0.115 29.594 29.700 0.015 0.000 0.751 134 E HN 0.499 nan 8.360 nan 0.000 0.491 135 D N -0.367 120.050 120.400 0.028 0.000 2.339 135 D HA 0.053 4.850 4.640 0.261 0.000 0.217 135 D C -0.032 176.281 176.300 0.022 0.000 1.050 135 D CA 0.209 54.221 54.000 0.021 0.000 0.856 135 D CB 0.574 41.382 40.800 0.013 0.000 0.922 135 D HN 0.103 nan 8.370 nan 0.000 0.518 136 A N 2.078 124.921 122.820 0.038 0.000 3.048 136 A HA 0.161 4.637 4.320 0.261 0.000 0.264 136 A C -0.241 177.385 177.584 0.070 0.000 1.796 136 A CA -0.531 51.539 52.037 0.055 0.000 1.445 136 A CB -1.066 18.000 19.000 0.110 0.000 1.074 136 A HN 0.032 nan 8.150 nan 0.000 0.621 137 D N 0.151 120.576 120.400 0.041 0.000 2.312 137 D HA 0.367 5.164 4.640 0.261 0.000 0.252 137 D C 0.765 177.075 176.300 0.015 0.000 1.150 137 D CA -0.110 53.916 54.000 0.043 0.000 0.870 137 D CB 1.180 41.998 40.800 0.029 0.000 1.153 137 D HN 0.045 nan 8.370 nan 0.000 0.457 138 S N 1.988 117.696 115.700 0.014 0.000 2.315 138 S HA 0.158 4.784 4.470 0.261 0.000 0.211 138 S C 0.788 175.350 174.600 -0.064 0.000 1.029 138 S CA 0.263 58.431 58.200 -0.053 0.000 0.956 138 S CB -0.110 63.029 63.200 -0.102 0.000 0.918 138 S HN 0.546 nan 8.310 nan 0.000 0.470 139 I N 1.167 121.706 120.570 -0.052 0.000 2.468 139 I HA 0.354 4.681 4.170 0.261 0.000 0.284 139 I C -0.880 175.232 176.117 -0.008 0.000 1.038 139 I CA -0.180 61.099 61.300 -0.035 0.000 1.083 139 I CB 1.929 39.899 38.000 -0.051 0.000 1.223 139 I HN 0.088 nan 8.210 nan 0.000 0.443 140 S N 7.935 123.637 115.700 0.003 0.000 2.605 140 S HA 0.731 5.358 4.470 0.261 0.000 0.308 140 S C -0.968 173.639 174.600 0.012 0.000 1.113 140 S CA -0.530 57.678 58.200 0.014 0.000 1.049 140 S CB 0.796 64.005 63.200 0.015 0.000 1.001 140 S HN 0.482 nan 8.310 nan 0.000 0.480 141 L N 4.390 125.624 121.223 0.018 0.000 2.305 141 L HA 0.671 5.168 4.340 0.261 0.000 0.284 141 L C -0.414 176.464 176.870 0.013 0.000 1.013 141 L CA -0.542 54.305 54.840 0.011 0.000 0.819 141 L CB 1.595 43.662 42.059 0.013 0.000 1.227 141 L HN 0.618 nan 8.230 nan 0.000 0.417 142 E N 2.217 122.416 120.200 -0.002 0.000 2.265 142 E HA 0.414 4.921 4.350 0.261 0.000 0.262 142 E C -0.234 176.362 176.600 -0.006 0.000 0.889 142 E CA -0.655 55.743 56.400 -0.005 0.000 0.789 142 E CB 2.304 31.990 29.700 -0.022 0.000 1.221 142 E HN 0.733 nan 8.360 nan 0.000 0.414 143 G N 2.667 111.476 108.800 0.016 0.000 2.527 143 G HA2 0.346 4.463 3.960 0.261 0.000 0.248 143 G HA3 0.346 4.463 3.960 0.261 0.000 0.248 143 G C -0.079 174.828 174.900 0.011 0.000 1.231 143 G CA -0.052 45.064 45.100 0.027 0.000 0.838 143 G HN 0.617 nan 8.290 nan 0.000 0.570 144 N N -2.714 115.997 118.700 0.017 0.000 3.364 144 N HA 0.208 5.104 4.740 0.261 0.000 0.294 144 N C 0.970 176.495 175.510 0.026 0.000 1.562 144 N CA 0.009 53.065 53.050 0.010 0.000 0.862 144 N CB 0.389 38.872 38.487 -0.007 0.000 1.691 144 N HN 0.427 nan 8.380 nan 0.000 0.572 145 S N -1.229 114.483 115.700 0.021 0.000 2.474 145 S HA -0.136 4.490 4.470 0.261 0.000 0.235 145 S C 1.366 175.985 174.600 0.032 0.000 0.997 145 S CA 1.328 59.545 58.200 0.028 0.000 0.949 145 S CB -0.969 62.245 63.200 0.022 0.000 0.766 145 S HN 0.768 nan 8.310 nan 0.000 0.517 146 S N 0.344 116.062 115.700 0.029 0.000 2.528 146 S HA 0.531 5.157 4.470 0.261 0.000 0.219 146 S C 0.980 175.612 174.600 0.053 0.000 0.985 146 S CA 0.203 58.424 58.200 0.035 0.000 0.914 146 S CB -0.321 62.894 63.200 0.025 0.000 0.776 146 S HN 1.341 nan 8.310 nan 0.000 0.526 147 G N -0.180 108.655 108.800 0.058 0.000 2.369 147 G HA2 0.382 4.499 3.960 0.261 0.000 0.307 147 G HA3 0.382 4.499 3.960 0.261 0.000 0.307 147 G C -2.363 172.579 174.900 0.070 0.000 1.327 147 G CA -0.996 44.157 45.100 0.089 0.000 0.963 147 G HN 0.211 nan 8.290 nan 0.000 0.590 148 E N 0.599 120.865 120.200 0.109 0.000 2.224 148 E HA 0.583 5.090 4.350 0.261 0.000 0.265 148 E C -2.591 174.005 176.600 -0.006 0.000 0.878 148 E CA -1.597 54.852 56.400 0.081 0.000 0.759 148 E CB 2.378 32.182 29.700 0.172 0.000 1.164 148 E HN 0.356 nan 8.360 nan 0.000 0.414 149 P HA 0.023 nan 4.420 nan 0.000 0.266 149 P C -0.812 176.387 177.300 -0.167 0.000 1.193 149 P CA 0.081 63.039 63.100 -0.236 0.000 0.770 149 P CB 0.651 32.271 31.700 -0.132 0.000 0.836 150 S N 0.195 115.848 115.700 -0.077 0.000 2.596 150 S HA 0.547 5.174 4.470 0.261 0.000 0.270 150 S C -1.321 173.318 174.600 0.064 0.000 1.155 150 S CA -1.147 56.979 58.200 -0.123 0.000 0.827 150 S CB 1.229 64.225 63.200 -0.341 0.000 1.130 150 S HN 0.346 nan 8.310 nan 0.000 0.467 151 K N 0.567 121.013 120.400 0.078 0.000 4.387 151 K HA -0.114 4.363 4.320 0.261 0.000 0.290 151 K C -0.889 175.783 176.600 0.119 0.000 0.936 151 K CA 0.606 56.961 56.287 0.113 0.000 0.890 151 K CB -1.678 30.883 32.500 0.102 0.000 1.617 151 K HN 0.564 nan 8.250 nan 0.000 0.437 152 I N 0.662 121.305 120.570 0.123 0.000 2.509 152 I HA 0.338 4.664 4.170 0.261 0.000 0.293 152 I C -0.193 176.064 176.117 0.234 0.000 1.020 152 I CA -0.436 60.948 61.300 0.141 0.000 1.088 152 I CB 1.350 39.398 38.000 0.079 0.000 1.267 152 I HN 0.322 nan 8.210 nan 0.000 0.430 153 W N 7.242 128.555 121.300 0.021 0.000 2.424 153 W HA 0.594 5.406 4.660 0.252 0.000 0.318 153 W C -1.456 175.068 176.519 0.009 0.000 1.016 153 W CA -1.165 56.191 57.345 0.019 0.000 1.268 153 W CB 1.346 30.828 29.460 0.037 0.000 1.297 153 W HN 0.118 nan 8.180 nan 0.000 0.428 154 V N 6.667 126.605 119.914 0.040 0.000 2.311 154 V HA 0.254 4.531 4.120 0.261 0.000 0.275 154 V C -0.787 175.149 176.094 -0.263 0.000 1.022 154 V CA -0.330 61.894 62.300 -0.126 0.000 0.830 154 V CB 1.011 32.807 31.823 -0.046 0.000 1.012 154 V HN 0.452 nan 8.190 nan 0.000 0.452 155 D N 1.987 122.118 120.400 -0.449 0.000 2.896 155 D HA 0.518 5.315 4.640 0.261 0.000 0.241 155 D C -0.059 176.097 176.300 -0.239 0.000 1.188 155 D CA -0.452 53.251 54.000 -0.495 0.000 0.879 155 D CB 0.903 40.977 40.800 -1.210 0.000 1.553 155 D HN 0.690 nan 8.370 nan 0.000 0.515 156 H N 1.175 120.155 119.070 -0.150 0.000 2.770 156 H HA -0.173 4.546 4.556 0.272 0.000 0.309 156 H C -0.642 174.641 175.328 -0.075 0.000 1.206 156 H CA 0.736 56.730 56.048 -0.090 0.000 1.147 156 H CB -1.163 28.514 29.762 -0.141 0.000 1.422 156 H HN 0.321 nan 8.280 nan 0.000 0.420 157 N N 0.315 119.011 118.700 -0.008 0.000 2.466 157 N HA 0.331 5.228 4.740 0.261 0.000 0.294 157 N C -0.086 175.441 175.510 0.030 0.000 1.129 157 N CA -0.368 52.679 53.050 -0.006 0.000 0.931 157 N CB 1.760 40.209 38.487 -0.063 0.000 1.193 157 N HN 0.089 nan 8.380 nan 0.000 0.500 158 T N 0.845 115.427 114.554 0.047 0.000 2.772 158 T HA 0.396 4.903 4.350 0.261 0.000 0.288 158 T C -0.252 174.430 174.700 -0.031 0.000 0.994 158 T CA -0.467 61.670 62.100 0.063 0.000 0.951 158 T CB 0.896 69.858 68.868 0.156 0.000 0.933 158 T HN 0.084 nan 8.240 nan 0.000 0.447 159 V N 5.904 125.728 119.914 -0.149 0.000 2.444 159 V HA 0.748 5.025 4.120 0.261 0.000 0.294 159 V C -0.724 175.144 176.094 -0.377 0.000 1.022 159 V CA -0.944 61.178 62.300 -0.296 0.000 0.850 159 V CB 0.737 32.334 31.823 -0.376 0.000 0.992 159 V HN 0.869 nan 8.190 nan 0.000 0.426 160 F N 3.039 122.676 119.950 -0.523 0.000 2.626 160 F HA 1.033 5.713 4.527 0.256 0.000 0.311 160 F C -0.124 175.443 175.800 -0.387 0.000 1.088 160 F CA -0.307 57.320 58.000 -0.622 0.000 0.949 160 F CB 1.556 39.718 39.000 -1.396 0.000 1.322 160 F HN 0.615 nan 8.300 nan 0.000 0.461 161 A N 0.937 123.550 122.820 -0.345 0.000 3.077 161 A HA 0.868 5.345 4.320 0.261 0.000 0.179 161 A C -0.881 176.358 177.584 -0.575 0.000 0.929 161 A CA 0.181 51.710 52.037 -0.847 0.000 1.294 161 A CB 0.537 18.619 19.000 -1.529 0.000 1.984 161 A HN 1.276 nan 8.150 nan 0.000 0.732 162 S N -1.678 113.620 115.700 -0.671 0.000 2.537 162 S HA 0.520 5.147 4.470 0.261 0.000 0.270 162 S C -0.808 173.727 174.600 -0.110 0.000 1.142 162 S CA -0.497 57.575 58.200 -0.213 0.000 0.870 162 S CB 1.338 64.533 63.200 -0.008 0.000 1.112 162 S HN 0.535 nan 8.310 nan 0.000 0.466 163 L N 2.742 123.946 121.223 -0.032 0.000 2.554 163 L HA 0.290 4.787 4.340 0.261 0.000 0.226 163 L C 1.207 178.089 176.870 0.019 0.000 1.137 163 L CA 1.004 55.839 54.840 -0.010 0.000 0.863 163 L CB -0.983 41.078 42.059 0.003 0.000 0.985 163 L HN 0.719 nan 8.230 nan 0.000 0.451 164 T N 1.690 116.275 114.554 0.053 0.000 2.871 164 T HA -0.004 4.503 4.350 0.261 0.000 0.296 164 T C 0.621 175.337 174.700 0.027 0.000 0.998 164 T CA 0.255 62.388 62.100 0.054 0.000 1.162 164 T CB 0.069 68.991 68.868 0.090 0.000 0.947 164 T HN 0.128 nan 8.240 nan 0.000 0.536 165 K N 3.238 123.625 120.400 -0.022 0.000 2.266 165 K HA 0.302 4.779 4.320 0.261 0.000 0.274 165 K C -0.272 176.261 176.600 -0.111 0.000 1.090 165 K CA -0.571 55.666 56.287 -0.085 0.000 0.925 165 K CB 0.462 32.912 32.500 -0.083 0.000 1.225 165 K HN 0.577 nan 8.250 nan 0.000 0.458 166 c N 1.841 120.329 118.600 -0.186 0.000 2.644 166 c HA 0.054 4.781 4.570 0.261 0.000 0.417 166 c C 1.437 175.403 174.090 -0.206 0.000 1.304 166 c CA -0.497 55.737 56.329 -0.158 0.000 2.035 166 c CB 0.452 42.860 42.510 -0.168 0.000 2.673 166 c HN 0.765 nan 8.230 nan 0.000 0.602 167 S N 1.642 117.314 115.700 -0.047 0.000 2.575 167 S HA 0.358 4.985 4.470 0.261 0.000 0.295 167 S C 1.326 175.908 174.600 -0.029 0.000 1.267 167 S CA 1.066 59.252 58.200 -0.023 0.000 1.074 167 S CB -0.353 62.877 63.200 0.051 0.000 0.829 167 S HN 1.827 nan 8.310 nan 0.000 0.497 168 G N 3.445 112.175 108.800 -0.117 0.000 2.205 168 G HA2 -0.264 3.853 3.960 0.261 0.000 0.261 168 G HA3 -0.264 3.853 3.960 0.261 0.000 0.261 168 G C 0.858 175.452 174.900 -0.511 0.000 0.980 168 G CA 0.303 45.334 45.100 -0.114 0.000 0.632 168 G HN 1.490 nan 8.290 nan 0.000 0.533 169 A N 0.133 122.375 122.820 -0.963 0.000 2.206 169 A HA 0.554 5.031 4.320 0.261 0.000 0.211 169 A C 2.650 179.818 177.584 -0.693 0.000 1.158 169 A CA 1.816 52.937 52.037 -1.527 0.000 0.761 169 A CB -0.609 17.344 19.000 -1.744 0.000 0.801 169 A HN 2.608 nan 8.150 nan 0.000 0.473 170 G N 0.882 109.432 108.800 -0.416 0.000 2.550 170 G HA2 -0.363 3.754 3.960 0.261 0.000 0.277 170 G HA3 -0.363 3.754 3.960 0.261 0.000 0.277 170 G C 0.339 175.097 174.900 -0.235 0.000 1.190 170 G CA 0.489 45.442 45.100 -0.244 0.000 0.971 170 G HN 0.880 nan 8.290 nan 0.000 0.559 171 D N 0.923 121.221 120.400 -0.171 0.000 2.336 171 D HA 0.482 5.279 4.640 0.261 0.000 0.228 171 D C 0.986 177.195 176.300 -0.151 0.000 1.120 171 D CA 1.033 54.949 54.000 -0.141 0.000 0.839 171 D CB -0.019 40.729 40.800 -0.087 0.000 0.932 171 D HN 1.377 nan 8.370 nan 0.000 0.509 172 A N 0.188 122.877 122.820 -0.219 0.000 3.253 172 A HA 0.404 4.880 4.320 0.261 0.000 0.290 172 A C 1.097 178.507 177.584 -0.289 0.000 0.950 172 A CA -0.613 51.313 52.037 -0.185 0.000 0.986 172 A CB 0.343 19.273 19.000 -0.116 0.000 1.104 172 A HN 0.038 nan 8.150 nan 0.000 0.481 173 S N -0.060 115.426 115.700 -0.357 0.000 2.423 173 S HA 0.198 4.824 4.470 0.261 0.000 0.231 173 S C 0.139 174.266 174.600 -0.790 0.000 1.014 173 S CA 1.191 59.076 58.200 -0.524 0.000 0.965 173 S CB -0.199 62.762 63.200 -0.399 0.000 0.785 173 S HN 0.617 nan 8.310 nan 0.000 0.495 174 F N -0.699 119.178 119.950 -0.121 0.000 2.754 174 F HA 0.531 5.215 4.527 0.262 0.000 0.320 174 F C 0.202 175.923 175.800 -0.131 0.000 1.156 174 F CA -1.253 56.660 58.000 -0.146 0.000 0.950 174 F CB 1.123 39.941 39.000 -0.303 0.000 1.388 174 F HN -0.170 nan 8.300 nan 0.000 0.485 175 D N -0.895 119.578 120.400 0.123 0.000 2.947 175 D HA 0.498 5.295 4.640 0.261 0.000 0.211 175 D C -0.238 176.185 176.300 0.204 0.000 1.326 175 D CA -0.184 53.877 54.000 0.103 0.000 1.095 175 D CB 0.831 41.683 40.800 0.086 0.000 1.206 175 D HN 0.741 nan 8.370 nan 0.000 0.619 176 G N -1.602 107.316 108.800 0.198 0.000 2.467 176 G HA2 0.435 4.551 3.960 0.261 0.000 0.257 176 G HA3 0.435 4.551 3.960 0.261 0.000 0.257 176 G C 0.548 175.581 174.900 0.221 0.000 1.227 176 G CA 0.096 45.326 45.100 0.216 0.000 0.835 176 G HN 0.411 nan 8.290 nan 0.000 0.556 177 G N 0.244 109.062 108.800 0.030 0.000 2.610 177 G HA2 0.190 4.307 3.960 0.261 0.000 0.215 177 G HA3 0.190 4.307 3.960 0.261 0.000 0.215 177 G C 0.409 175.201 174.900 -0.179 0.000 1.243 177 G CA -0.053 44.805 45.100 -0.403 0.000 0.847 177 G HN 0.560 nan 8.290 nan 0.000 0.560 178 I N 1.928 122.447 120.570 -0.085 0.000 2.464 178 I HA 0.338 4.665 4.170 0.261 0.000 0.277 178 I C -1.617 174.540 176.117 0.066 0.000 1.040 178 I CA -0.583 60.717 61.300 0.000 0.000 1.153 178 I CB 1.820 39.844 38.000 0.039 0.000 1.274 178 I HN -0.005 nan 8.210 nan 0.000 0.469 179 D N 7.808 128.241 120.400 0.055 0.000 2.248 179 D HA 0.673 5.470 4.640 0.261 0.000 0.246 179 D C -0.364 175.983 176.300 0.078 0.000 1.027 179 D CA -0.269 53.779 54.000 0.079 0.000 0.853 179 D CB 2.182 43.023 40.800 0.068 0.000 1.243 179 D HN 0.422 nan 8.370 nan 0.000 0.462 180 M N -0.335 119.326 119.600 0.102 0.000 2.550 180 M HA 0.678 5.315 4.480 0.261 0.000 0.292 180 M C -1.581 174.787 176.300 0.112 0.000 1.221 180 M CA -0.804 54.550 55.300 0.090 0.000 0.873 180 M CB 3.334 35.983 32.600 0.081 0.000 1.727 180 M HN 0.278 nan 8.290 nan 0.000 0.459 181 K N 0.307 120.769 120.400 0.104 0.000 2.579 181 K HA 0.497 4.973 4.320 0.261 0.000 0.284 181 K C -1.080 175.598 176.600 0.130 0.000 0.990 181 K CA -0.989 55.388 56.287 0.149 0.000 0.880 181 K CB 1.529 34.140 32.500 0.184 0.000 1.488 181 K HN 0.820 nan 8.250 nan 0.000 0.425 182 K N -0.073 120.436 120.400 0.182 0.000 3.069 182 K HA -0.234 4.243 4.320 0.261 0.000 0.267 182 K C 0.395 177.068 176.600 0.121 0.000 1.082 182 K CA 0.976 57.355 56.287 0.153 0.000 0.782 182 K CB -1.915 30.647 32.500 0.104 0.000 1.230 182 K HN 1.263 nan 8.250 nan 0.000 0.488 183 G N -0.718 108.157 108.800 0.125 0.000 2.130 183 G HA2 -0.260 3.856 3.960 0.261 0.000 0.216 183 G HA3 -0.260 3.856 3.960 0.261 0.000 0.216 183 G C 0.138 175.154 174.900 0.192 0.000 0.999 183 G CA -0.182 45.002 45.100 0.140 0.000 0.686 183 G HN 0.244 nan 8.290 nan 0.000 0.515 184 V N 1.811 121.803 119.914 0.129 0.000 2.625 184 V HA 0.392 4.669 4.120 0.261 0.000 0.305 184 V C 0.798 176.961 176.094 0.115 0.000 1.055 184 V CA 1.244 63.594 62.300 0.083 0.000 1.209 184 V CB -0.286 31.563 31.823 0.043 0.000 0.877 184 V HN 0.896 nan 8.190 nan 0.000 0.489 185 H N 1.193 120.301 119.070 0.063 0.000 2.895 185 H HA 0.684 5.397 4.556 0.262 0.000 0.373 185 H C -0.513 174.863 175.328 0.081 0.000 1.174 185 H CA -1.240 54.801 56.048 -0.012 0.000 1.144 185 H CB 0.760 30.510 29.762 -0.019 0.000 1.793 185 H HN 0.693 nan 8.280 nan 0.000 0.551 186 H N -0.513 118.628 119.070 0.120 0.000 3.025 186 H HA 0.047 4.761 4.556 0.263 0.000 0.350 186 H C -1.482 173.906 175.328 0.099 0.000 1.201 186 H CA 0.725 56.859 56.048 0.144 0.000 1.164 186 H CB -1.400 28.483 29.762 0.202 0.000 1.593 186 H HN 0.574 nan 8.280 nan 0.000 0.420 187 V N 1.762 121.773 119.914 0.161 0.000 2.760 187 V HA 0.474 4.751 4.120 0.261 0.000 0.309 187 V C 0.367 176.520 176.094 0.098 0.000 1.077 187 V CA -0.594 61.768 62.300 0.104 0.000 0.910 187 V CB 2.517 34.356 31.823 0.026 0.000 1.008 187 V HN 0.478 nan 8.190 nan 0.000 0.424 188 T N 3.701 118.328 114.554 0.122 0.000 2.779 188 T HA 0.552 5.058 4.350 0.261 0.000 0.280 188 T C -0.479 174.309 174.700 0.146 0.000 0.987 188 T CA -0.322 61.856 62.100 0.131 0.000 0.966 188 T CB 1.489 70.446 68.868 0.148 0.000 0.933 188 T HN 0.364 nan 8.240 nan 0.000 0.442 189 V N 4.579 124.465 119.914 -0.048 0.000 2.293 189 V HA 0.563 4.840 4.120 0.261 0.000 0.275 189 V C -0.033 175.981 176.094 -0.133 0.000 1.021 189 V CA -0.656 61.596 62.300 -0.081 0.000 0.815 189 V CB 0.750 32.462 31.823 -0.185 0.000 1.025 189 V HN 1.036 nan 8.190 nan 0.000 0.448 190 S N 2.915 118.524 115.700 -0.151 0.000 2.536 190 S HA 0.707 5.333 4.470 0.261 0.000 0.287 190 S C -0.451 173.975 174.600 -0.289 0.000 1.101 190 S CA -0.681 57.278 58.200 -0.402 0.000 0.950 190 S CB 1.154 64.113 63.200 -0.401 0.000 1.056 190 S HN 0.677 nan 8.310 nan 0.000 0.481 191 Y N -0.311 119.705 120.300 -0.475 0.000 4.079 191 Y HA -0.237 4.469 4.550 0.262 0.000 0.223 191 Y C 0.242 175.859 175.900 -0.472 0.000 1.155 191 Y CA 0.594 58.355 58.100 -0.565 0.000 1.805 191 Y CB -2.219 35.579 38.460 -1.103 0.000 1.571 191 Y HN 0.733 nan 8.280 nan 0.000 0.654 192 N N 0.202 118.753 118.700 -0.248 0.000 2.515 192 N HA 0.227 5.124 4.740 0.261 0.000 0.279 192 N C -0.808 174.651 175.510 -0.085 0.000 1.164 192 N CA -0.403 52.565 53.050 -0.138 0.000 0.982 192 N CB 1.005 39.427 38.487 -0.109 0.000 1.170 192 N HN 0.129 nan 8.380 nan 0.000 0.474 193 Y N 1.576 121.804 120.300 -0.121 0.000 2.345 193 Y HA 0.362 5.061 4.550 0.249 0.000 0.331 193 Y C -1.154 174.755 175.900 0.015 0.000 0.959 193 Y CA -1.209 56.855 58.100 -0.059 0.000 1.204 193 Y CB 0.431 38.907 38.460 0.027 0.000 1.135 193 Y HN 0.109 nan 8.280 nan 0.000 0.477 194 V N 9.358 129.384 119.914 0.187 0.000 2.376 194 V HA 0.388 4.665 4.120 0.261 0.000 0.287 194 V C -1.034 175.134 176.094 0.123 0.000 1.015 194 V CA -0.761 61.549 62.300 0.016 0.000 0.834 194 V CB 0.469 32.319 31.823 0.047 0.000 1.001 194 V HN 0.628 nan 8.190 nan 0.000 0.428 195 Y N 2.634 122.867 120.300 -0.111 0.000 2.609 195 Y HA 0.658 5.365 4.550 0.262 0.000 0.342 195 Y C 0.143 176.071 175.900 0.046 0.000 1.058 195 Y CA -1.662 56.410 58.100 -0.048 0.000 1.055 195 Y CB 1.207 39.542 38.460 -0.208 0.000 1.292 195 Y HN 0.439 nan 8.280 nan 0.000 0.476 196 N N 0.478 119.294 118.700 0.193 0.000 2.705 196 N HA -0.286 4.611 4.740 0.261 0.000 0.255 196 N C -1.911 173.592 175.510 -0.011 0.000 1.008 196 N CA 1.296 54.391 53.050 0.076 0.000 0.742 196 N CB -1.547 36.977 38.487 0.063 0.000 0.906 196 N HN 0.824 nan 8.380 nan 0.000 0.541 197 Y N -0.456 119.793 120.300 -0.084 0.000 2.396 197 Y HA 0.227 4.970 4.550 0.322 0.000 0.332 197 Y C 1.186 177.057 175.900 -0.049 0.000 1.034 197 Y CA -0.713 57.321 58.100 -0.110 0.000 1.057 197 Y CB 1.246 39.630 38.460 -0.127 0.000 1.220 197 Y HN 0.016 nan 8.280 nan 0.000 0.440 198 Q N 2.699 122.438 119.800 -0.101 0.000 2.033 198 Q HA 0.008 4.505 4.340 0.261 0.000 0.196 198 Q C -0.354 175.690 176.000 0.074 0.000 0.970 198 Q CA 1.052 56.847 55.803 -0.013 0.000 0.828 198 Q CB 0.238 28.940 28.738 -0.060 0.000 0.895 198 Q HN 0.454 nan 8.270 nan 0.000 0.440 199 K N 0.893 121.384 120.400 0.152 0.000 2.473 199 K HA 0.222 4.699 4.320 0.261 0.000 0.246 199 K C 0.456 177.197 176.600 0.236 0.000 1.011 199 K CA -0.259 56.120 56.287 0.154 0.000 0.984 199 K CB 1.804 34.369 32.500 0.107 0.000 1.250 199 K HN -0.107 nan 8.250 nan 0.000 0.454 200 V N 1.174 121.147 119.914 0.098 0.000 2.244 200 V HA -0.088 4.189 4.120 0.261 0.000 0.244 200 V C 0.661 176.717 176.094 -0.064 0.000 1.042 200 V CA 1.441 63.721 62.300 -0.033 0.000 1.006 200 V CB -0.096 31.631 31.823 -0.160 0.000 0.641 200 V HN 0.766 nan 8.190 nan 0.000 0.446 201 A N 0.017 122.803 122.820 -0.057 0.000 2.476 201 A HA 0.651 5.128 4.320 0.261 0.000 0.280 201 A C -1.310 176.290 177.584 0.027 0.000 1.081 201 A CA -0.347 51.690 52.037 0.000 0.000 0.753 201 A CB 1.116 20.115 19.000 -0.002 0.000 1.248 201 A HN 0.215 nan 8.150 nan 0.000 0.424 202 L N 2.104 123.371 121.223 0.074 0.000 2.334 202 L HA 0.644 5.141 4.340 0.261 0.000 0.277 202 L C -0.234 176.714 176.870 0.130 0.000 1.075 202 L CA -0.019 54.874 54.840 0.088 0.000 0.804 202 L CB 1.153 43.269 42.059 0.095 0.000 1.174 202 L HN 0.664 nan 8.230 nan 0.000 0.438 203 N N 3.643 122.421 118.700 0.130 0.000 2.675 203 N HA 0.512 5.409 4.740 0.261 0.000 0.254 203 N C -0.921 174.666 175.510 0.128 0.000 1.224 203 N CA 0.355 53.500 53.050 0.157 0.000 0.777 203 N CB 1.132 39.749 38.487 0.217 0.000 1.256 203 N HN 0.911 nan 8.380 nan 0.000 0.531 204 G N 2.861 111.743 108.800 0.136 0.000 3.434 204 G HA2 -0.240 3.876 3.960 0.261 0.000 0.686 204 G HA3 -0.240 3.876 3.960 0.261 0.000 0.686 204 G C 0.107 175.076 174.900 0.116 0.000 1.099 204 G CA -0.157 45.015 45.100 0.121 0.000 0.931 204 G HN 0.559 nan 8.290 nan 0.000 0.520 205 Y N 1.236 121.560 120.300 0.040 0.000 2.475 205 Y HA 0.537 5.240 4.550 0.254 0.000 0.289 205 Y C 1.161 177.077 175.900 0.027 0.000 1.121 205 Y CA 0.875 58.995 58.100 0.034 0.000 1.257 205 Y CB 0.183 38.661 38.460 0.031 0.000 1.026 205 Y HN 1.488 nan 8.280 nan 0.000 0.555 206 S N -1.403 113.912 115.700 -0.641 0.000 2.615 206 S HA 0.253 4.880 4.470 0.261 0.000 0.269 206 S C -0.457 173.942 174.600 -0.335 0.000 1.161 206 S CA -0.505 57.399 58.200 -0.493 0.000 0.817 206 S CB 0.984 63.772 63.200 -0.687 0.000 1.131 206 S HN 0.073 nan 8.310 nan 0.000 0.467 207 D N 1.669 121.949 120.400 -0.200 0.000 2.263 207 D HA -0.026 4.771 4.640 0.261 0.000 0.208 207 D C 1.854 178.079 176.300 -0.125 0.000 0.971 207 D CA 1.795 55.721 54.000 -0.124 0.000 0.867 207 D CB -0.274 40.479 40.800 -0.078 0.000 0.929 207 D HN 0.647 nan 8.370 nan 0.000 0.492 208 S N -0.285 115.310 115.700 -0.175 0.000 2.593 208 S HA -0.073 4.554 4.470 0.261 0.000 0.217 208 S C 0.754 175.284 174.600 -0.116 0.000 0.966 208 S CA -0.313 57.815 58.200 -0.121 0.000 0.914 208 S CB 0.130 63.278 63.200 -0.087 0.000 0.776 208 S HN -0.117 nan 8.310 nan 0.000 0.523 209 D N 3.238 123.517 120.400 -0.201 0.000 2.600 209 D HA 0.103 4.900 4.640 0.261 0.000 0.226 209 D C 1.431 177.736 176.300 0.010 0.000 1.119 209 D CA 0.339 54.297 54.000 -0.069 0.000 1.051 209 D CB 0.315 41.051 40.800 -0.107 0.000 1.106 209 D HN 0.490 nan 8.370 nan 0.000 0.491 210 T N -0.774 113.794 114.554 0.024 0.000 2.995 210 T HA -0.100 4.407 4.350 0.261 0.000 0.269 210 T C 1.656 176.381 174.700 0.040 0.000 1.091 210 T CA 0.558 62.672 62.100 0.024 0.000 1.128 210 T CB 0.018 68.898 68.868 0.020 0.000 0.891 210 T HN 0.190 nan 8.240 nan 0.000 0.492 211 K N 1.135 121.574 120.400 0.064 0.000 2.280 211 K HA -0.017 4.460 4.320 0.261 0.000 0.202 211 K C 1.810 178.451 176.600 0.070 0.000 1.047 211 K CA 0.995 57.324 56.287 0.070 0.000 0.942 211 K CB -0.305 32.249 32.500 0.091 0.000 0.739 211 K HN 0.299 nan 8.250 nan 0.000 0.457 212 N N 0.821 119.565 118.700 0.073 0.000 2.550 212 N HA -0.087 4.810 4.740 0.261 0.000 0.186 212 N C 1.392 176.930 175.510 0.048 0.000 1.110 212 N CA 0.743 53.837 53.050 0.072 0.000 0.912 212 N CB 0.020 38.556 38.487 0.081 0.000 0.968 212 N HN 0.141 nan 8.380 nan 0.000 0.448 213 S N -1.007 114.711 115.700 0.031 0.000 2.419 213 S HA -0.134 4.493 4.470 0.261 0.000 0.235 213 S C 1.967 176.562 174.600 -0.008 0.000 1.019 213 S CA 0.934 59.142 58.200 0.013 0.000 0.982 213 S CB -0.412 62.792 63.200 0.005 0.000 0.789 213 S HN 0.325 nan 8.310 nan 0.000 0.490 214 A N 1.651 124.467 122.820 -0.006 0.000 2.119 214 A HA 0.594 5.071 4.320 0.261 0.000 0.217 214 A C 1.334 178.888 177.584 -0.050 0.000 1.153 214 A CA 0.526 52.536 52.037 -0.046 0.000 0.692 214 A CB -1.011 17.962 19.000 -0.046 0.000 0.799 214 A HN 0.839 nan 8.150 nan 0.000 0.458 215 A N 0.777 123.596 122.820 -0.002 0.000 2.520 215 A HA 0.473 4.950 4.320 0.261 0.000 0.245 215 A C 0.198 177.699 177.584 -0.139 0.000 1.072 215 A CA 0.060 52.092 52.037 -0.009 0.000 0.761 215 A CB 0.081 19.112 19.000 0.052 0.000 1.004 215 A HN 0.319 nan 8.150 nan 0.000 0.499 216 R N 2.215 122.541 120.500 -0.290 0.000 2.507 216 R HA 0.467 4.964 4.340 0.261 0.000 0.298 216 R C -1.432 174.629 176.300 -0.397 0.000 1.087 216 R CA -0.241 55.443 56.100 -0.694 0.000 0.917 216 R CB 1.376 30.872 30.300 -1.340 0.000 1.173 216 R HN 0.717 nan 8.270 nan 0.000 0.472 217 T N 1.098 115.652 114.554 -0.000 0.000 2.881 217 T HA 0.396 4.902 4.350 0.261 0.000 0.290 217 T C -0.298 174.634 174.700 0.386 0.000 1.000 217 T CA -0.520 61.670 62.100 0.151 0.000 0.978 217 T CB 2.178 71.052 68.868 0.009 0.000 0.997 217 T HN 0.234 nan 8.240 nan 0.000 0.443 218 T N 3.334 118.046 114.554 0.263 0.000 2.756 218 T HA 0.439 4.946 4.350 0.261 0.000 0.290 218 T C -1.006 173.711 174.700 0.027 0.000 0.985 218 T CA -0.456 61.790 62.100 0.244 0.000 0.955 218 T CB 0.094 69.069 68.868 0.179 0.000 0.930 218 T HN 0.430 nan 8.240 nan 0.000 0.451 219 Y N 3.878 124.261 120.300 0.137 0.000 2.369 219 Y HA 0.468 5.038 4.550 0.033 0.000 0.337 219 Y C 0.688 176.504 175.900 -0.141 0.000 0.961 219 Y CA -0.945 57.177 58.100 0.038 0.000 1.186 219 Y CB 0.498 39.037 38.460 0.132 0.000 1.139 219 Y HN 0.797 nan 8.280 nan 0.000 0.494 220 H N -1.652 117.251 119.070 -0.278 0.000 2.930 220 H HA 0.491 5.212 4.556 0.274 0.000 0.371 220 H C -0.598 174.371 175.328 -0.598 0.000 1.169 220 H CA -1.622 54.016 56.048 -0.685 0.000 1.157 220 H CB 0.916 29.871 29.762 -1.345 0.000 1.789 220 H HN 0.657 nan 8.280 nan 0.000 0.547 221 H N -0.752 117.923 119.070 -0.658 0.000 2.958 221 H HA -0.194 4.515 4.556 0.256 0.000 0.274 221 H C -0.572 174.304 175.328 -0.754 0.000 1.184 221 H CA 0.975 56.546 56.048 -0.795 0.000 1.143 221 H CB -1.436 27.449 29.762 -1.461 0.000 1.297 221 H HN 0.721 nan 8.280 nan 0.000 0.356 222 N N 1.090 119.399 118.700 -0.651 0.000 2.530 222 N HA 0.208 5.104 4.740 0.261 0.000 0.277 222 N C 0.368 175.310 175.510 -0.947 0.000 1.168 222 N CA -0.421 52.143 53.050 -0.810 0.000 0.979 222 N CB 1.184 39.044 38.487 -1.045 0.000 1.141 222 N HN 0.315 nan 8.380 nan 0.000 0.459 223 R N 1.891 121.953 120.500 -0.730 0.000 2.229 223 R HA 0.289 4.786 4.340 0.261 0.000 0.332 223 R C -1.196 174.813 176.300 -0.485 0.000 0.989 223 R CA -0.399 55.394 56.100 -0.511 0.000 0.842 223 R CB 0.199 30.293 30.300 -0.343 0.000 1.119 223 R HN 0.329 nan 8.270 nan 0.000 0.456 224 F N 3.014 122.806 119.950 -0.263 0.000 2.366 224 F HA 0.380 4.998 4.527 0.152 0.000 0.366 224 F C 0.022 175.745 175.800 -0.129 0.000 1.096 224 F CA -0.674 57.209 58.000 -0.195 0.000 1.060 224 F CB 1.461 40.242 39.000 -0.364 0.000 1.282 224 F HN 0.423 nan 8.300 nan 0.000 0.450 225 E N 1.656 121.977 120.200 0.203 0.000 2.256 225 E HA 0.320 4.827 4.350 0.261 0.000 0.268 225 E C -0.660 176.049 176.600 0.181 0.000 0.877 225 E CA -0.874 55.611 56.400 0.141 0.000 0.757 225 E CB 1.212 31.002 29.700 0.150 0.000 1.183 225 E HN 0.492 nan 8.360 nan 0.000 0.418 226 N N 1.626 120.397 118.700 0.118 0.000 2.681 226 N HA -0.177 4.719 4.740 0.261 0.000 0.259 226 N C -1.448 174.133 175.510 0.118 0.000 1.066 226 N CA 1.179 54.294 53.050 0.109 0.000 0.717 226 N CB -0.884 37.672 38.487 0.115 0.000 0.885 226 N HN 0.296 nan 8.380 nan 0.000 0.547 227 V N -2.560 117.415 119.914 0.101 0.000 3.130 227 V HA 0.695 4.972 4.120 0.261 0.000 0.310 227 V C 0.889 177.015 176.094 0.054 0.000 1.158 227 V CA -0.662 61.695 62.300 0.095 0.000 1.029 227 V CB 2.279 34.171 31.823 0.114 0.000 1.057 227 V HN 0.066 nan 8.190 nan 0.000 0.436 228 E N 1.488 121.712 120.200 0.039 0.000 2.110 228 E HA 0.248 4.755 4.350 0.261 0.000 0.193 228 E C 0.801 177.398 176.600 -0.005 0.000 0.950 228 E CA 1.436 57.843 56.400 0.011 0.000 0.840 228 E CB 0.638 30.339 29.700 0.002 0.000 0.809 228 E HN 1.000 nan 8.360 nan 0.000 0.465 229 S N -1.114 114.582 115.700 -0.006 0.000 2.703 229 S HA 0.493 5.120 4.470 0.261 0.000 0.273 229 S C -1.010 173.565 174.600 -0.042 0.000 1.178 229 S CA -0.900 57.282 58.200 -0.029 0.000 0.838 229 S CB 1.835 65.019 63.200 -0.027 0.000 1.178 229 S HN 0.164 nan 8.310 nan 0.000 0.494 230 R N -0.613 119.851 120.500 -0.059 0.000 3.144 230 R HA -0.085 4.412 4.340 0.261 0.000 0.255 230 R C -0.236 175.964 176.300 -0.168 0.000 0.949 230 R CA 0.702 56.757 56.100 -0.076 0.000 0.649 230 R CB -2.452 27.830 30.300 -0.030 0.000 1.229 230 R HN 1.505 nan 8.270 nan 0.000 0.440 231 V N -1.778 118.011 119.914 -0.208 0.000 2.468 231 V HA 0.484 4.761 4.120 0.261 0.000 0.256 231 V C -2.224 173.711 176.094 -0.265 0.000 0.998 231 V CA -1.412 60.650 62.300 -0.396 0.000 1.114 231 V CB 1.178 32.792 31.823 -0.348 0.000 1.378 231 V HN 0.113 nan 8.190 nan 0.000 0.573 232 P HA 0.446 nan 4.420 nan 0.000 0.304 232 P C -0.804 176.419 177.300 -0.129 0.000 1.310 232 P CA -0.930 61.994 63.100 -0.293 0.000 0.796 232 P CB 2.552 33.980 31.700 -0.454 0.000 1.297 233 L N 0.765 121.948 121.223 -0.065 0.000 2.255 233 L HA 0.318 4.815 4.340 0.261 0.000 0.289 233 L C 0.084 176.972 176.870 0.031 0.000 1.046 233 L CA -0.383 54.451 54.840 -0.009 0.000 0.816 233 L CB 0.166 42.227 42.059 0.004 0.000 1.197 233 L HN 0.343 nan 8.230 nan 0.000 0.427 234 Q N 5.868 125.699 119.800 0.052 0.000 2.325 234 Q HA 0.405 4.901 4.340 0.261 0.000 0.262 234 Q C -1.133 174.915 176.000 0.080 0.000 0.968 234 Q CA -0.719 55.141 55.803 0.095 0.000 0.877 234 Q CB 1.166 29.987 28.738 0.138 0.000 1.253 234 Q HN 0.628 nan 8.270 nan 0.000 0.448 235 R N 3.941 124.485 120.500 0.073 0.000 2.310 235 R HA 0.478 4.975 4.340 0.261 0.000 0.324 235 R C -0.515 175.819 176.300 0.057 0.000 0.955 235 R CA -0.457 55.671 56.100 0.047 0.000 0.830 235 R CB 1.251 31.560 30.300 0.015 0.000 1.154 235 R HN 0.810 nan 8.270 nan 0.000 0.458 236 R N 0.764 121.297 120.500 0.055 0.000 3.936 236 R HA -0.209 4.287 4.340 0.261 0.000 0.451 236 R C 0.346 176.690 176.300 0.074 0.000 0.241 236 R CA 0.593 56.727 56.100 0.056 0.000 1.423 236 R CB -1.269 29.053 30.300 0.037 0.000 1.085 236 R HN 0.980 nan 8.270 nan 0.000 0.524 237 G N -0.564 108.267 108.800 0.052 0.000 2.749 237 G HA2 -0.192 3.925 3.960 0.261 0.000 0.242 237 G HA3 -0.192 3.925 3.960 0.261 0.000 0.242 237 G C -0.750 174.196 174.900 0.076 0.000 1.364 237 G CA -0.072 45.053 45.100 0.041 0.000 0.888 237 G HN 0.527 nan 8.290 nan 0.000 0.566 238 L N 0.440 121.711 121.223 0.079 0.000 2.362 238 L HA 0.749 5.246 4.340 0.261 0.000 0.271 238 L C 0.544 177.631 176.870 0.361 0.000 1.002 238 L CA -0.290 54.684 54.840 0.223 0.000 0.818 238 L CB 2.322 44.481 42.059 0.165 0.000 1.298 238 L HN 1.157 nan 8.230 nan 0.000 0.420 239 S N -0.317 115.716 115.700 0.556 0.000 2.595 239 S HA 0.493 5.119 4.470 0.261 0.000 0.281 239 S C -1.248 173.717 174.600 0.607 0.000 1.117 239 S CA -0.757 57.793 58.200 0.583 0.000 0.873 239 S CB 1.891 65.403 63.200 0.520 0.000 1.108 239 S HN 0.759 nan 8.310 nan 0.000 0.477 240 H N 1.204 120.537 119.070 0.438 0.000 2.800 240 H HA 0.564 5.279 4.556 0.265 0.000 0.322 240 H C -1.399 174.158 175.328 0.382 0.000 0.979 240 H CA -0.945 55.260 56.048 0.261 0.000 1.277 240 H CB 0.616 30.451 29.762 0.122 0.000 1.484 240 H HN 0.606 nan 8.280 nan 0.000 0.512 241 I N 7.649 128.468 120.570 0.414 0.000 2.405 241 I HA 0.159 4.485 4.170 0.261 0.000 0.280 241 I C -1.210 175.068 176.117 0.267 0.000 1.027 241 I CA -0.748 60.749 61.300 0.328 0.000 1.161 241 I CB 0.351 38.560 38.000 0.349 0.000 1.300 241 I HN 0.471 nan 8.210 nan 0.000 0.463 242 Y N 4.454 124.733 120.300 -0.034 0.000 2.553 242 Y HA 0.515 5.231 4.550 0.277 0.000 0.347 242 Y C 0.350 176.172 175.900 -0.129 0.000 1.019 242 Y CA -1.428 56.624 58.100 -0.079 0.000 1.032 242 Y CB 1.047 39.355 38.460 -0.252 0.000 1.284 242 Y HN 0.444 nan 8.280 nan 0.000 0.466 243 N N 1.012 119.701 118.700 -0.019 0.000 2.693 243 N HA -0.245 4.652 4.740 0.261 0.000 0.249 243 N C -1.342 173.921 175.510 -0.410 0.000 1.119 243 N CA 1.118 53.993 53.050 -0.292 0.000 0.717 243 N CB -1.234 36.805 38.487 -0.747 0.000 1.071 243 N HN 0.792 nan 8.380 nan 0.000 0.555 244 N N 0.373 118.937 118.700 -0.227 0.000 2.509 244 N HA 0.150 5.047 4.740 0.261 0.000 0.287 244 N C -0.415 174.977 175.510 -0.197 0.000 1.121 244 N CA -0.184 52.673 53.050 -0.322 0.000 0.977 244 N CB 0.886 39.181 38.487 -0.321 0.000 1.167 244 N HN 0.155 nan 8.380 nan 0.000 0.476 245 Y N 1.950 121.971 120.300 -0.466 0.000 2.331 245 Y HA 0.439 5.146 4.550 0.262 0.000 0.338 245 Y C -1.426 174.289 175.900 -0.309 0.000 0.976 245 Y CA -1.220 56.718 58.100 -0.270 0.000 1.137 245 Y CB 0.251 38.529 38.460 -0.303 0.000 1.172 245 Y HN 0.334 nan 8.280 nan 0.000 0.478 246 F N 5.423 125.126 119.950 -0.412 0.000 2.467 246 F HA 0.425 5.113 4.527 0.269 0.000 0.336 246 F C -0.242 175.279 175.800 -0.466 0.000 1.123 246 F CA -0.727 57.093 58.000 -0.299 0.000 0.964 246 F CB 1.599 40.577 39.000 -0.037 0.000 1.136 246 F HN 0.519 nan 8.300 nan 0.000 0.447 247 N N 2.160 120.698 118.700 -0.271 0.000 2.324 247 N HA 0.300 5.196 4.740 0.261 0.000 0.285 247 N C -1.139 174.364 175.510 -0.011 0.000 1.076 247 N CA -0.651 52.307 53.050 -0.152 0.000 0.864 247 N CB 0.943 39.269 38.487 -0.269 0.000 1.632 247 N HN 0.508 nan 8.380 nan 0.000 0.478 248 N N 0.993 119.716 118.700 0.039 0.000 2.708 248 N HA -0.130 4.767 4.740 0.261 0.000 0.255 248 N C -1.390 174.150 175.510 0.051 0.000 1.046 248 N CA 0.617 53.693 53.050 0.044 0.000 0.715 248 N CB -0.950 37.564 38.487 0.045 0.000 0.895 248 N HN 0.298 nan 8.380 nan 0.000 0.545 249 V N 1.033 120.979 119.914 0.053 0.000 2.328 249 V HA 0.260 4.537 4.120 0.261 0.000 0.278 249 V C 1.655 177.748 176.094 -0.002 0.000 1.021 249 V CA 0.081 62.409 62.300 0.047 0.000 0.838 249 V CB 1.414 33.292 31.823 0.092 0.000 0.999 249 V HN 0.508 nan 8.190 nan 0.000 0.447 250 T N -0.351 114.200 114.554 -0.005 0.000 3.057 250 T HA -0.015 4.492 4.350 0.261 0.000 0.254 250 T C 1.235 175.912 174.700 -0.039 0.000 1.094 250 T CA 0.957 63.044 62.100 -0.020 0.000 1.088 250 T CB 0.328 69.192 68.868 -0.006 0.000 0.934 250 T HN 0.549 nan 8.240 nan 0.000 0.497 251 T N 1.573 116.101 114.554 -0.044 0.000 3.151 251 T HA 0.366 4.873 4.350 0.261 0.000 0.239 251 T C 0.481 175.135 174.700 -0.077 0.000 0.979 251 T CA 0.445 62.512 62.100 -0.054 0.000 1.194 251 T CB 0.365 69.209 68.868 -0.041 0.000 0.982 251 T HN 0.627 nan 8.240 nan 0.000 0.428 252 S N -0.506 115.148 115.700 -0.077 0.000 2.565 252 S HA 0.737 5.364 4.470 0.261 0.000 0.269 252 S C 0.135 174.675 174.600 -0.101 0.000 1.153 252 S CA -0.452 57.684 58.200 -0.107 0.000 0.835 252 S CB 1.561 64.711 63.200 -0.083 0.000 1.122 252 S HN 0.356 nan 8.310 nan 0.000 0.462 253 G N 0.509 109.221 108.800 -0.145 0.000 3.223 253 G HA2 0.498 4.614 3.960 0.261 0.000 0.198 253 G HA3 0.498 4.614 3.960 0.261 0.000 0.198 253 G C -0.219 174.611 174.900 -0.116 0.000 1.980 253 G CA -0.931 44.098 45.100 -0.119 0.000 0.828 253 G HN 0.788 nan 8.290 nan 0.000 0.680 254 I N 2.159 122.641 120.570 -0.147 0.000 2.505 254 I HA 0.105 4.432 4.170 0.261 0.000 0.287 254 I C -0.454 175.601 176.117 -0.105 0.000 1.104 254 I CA -0.092 61.147 61.300 -0.101 0.000 1.387 254 I CB 0.503 38.463 38.000 -0.066 0.000 1.404 254 I HN 0.127 nan 8.210 nan 0.000 0.528 255 N N 7.158 125.832 118.700 -0.043 0.000 2.564 255 N HA 0.303 5.200 4.740 0.261 0.000 0.248 255 N C -1.165 174.385 175.510 0.067 0.000 0.986 255 N CA -0.383 52.669 53.050 0.004 0.000 0.921 255 N CB 1.269 39.751 38.487 -0.008 0.000 1.136 255 N HN 0.218 nan 8.380 nan 0.000 0.509 256 V N 4.228 124.235 119.914 0.155 0.000 2.370 256 V HA 0.575 4.851 4.120 0.261 0.000 0.279 256 V C 0.423 176.578 176.094 0.102 0.000 1.029 256 V CA -0.527 61.882 62.300 0.182 0.000 0.870 256 V CB 0.792 32.813 31.823 0.329 0.000 0.984 256 V HN 0.497 nan 8.190 nan 0.000 0.451 257 R N 3.417 123.945 120.500 0.046 0.000 2.836 257 R HA 0.675 5.172 4.340 0.261 0.000 0.269 257 R C -0.303 175.986 176.300 -0.019 0.000 1.010 257 R CA -1.110 54.986 56.100 -0.007 0.000 0.930 257 R CB 1.144 31.448 30.300 0.007 0.000 1.218 257 R HN 0.454 nan 8.270 nan 0.000 0.473 258 M N 0.739 120.315 119.600 -0.040 0.000 2.302 258 M HA -0.210 4.427 4.480 0.261 0.000 0.200 258 M C 0.633 176.938 176.300 0.008 0.000 0.366 258 M CA 1.551 56.839 55.300 -0.020 0.000 0.440 258 M CB -2.434 30.159 32.600 -0.012 0.000 1.475 258 M HN 1.205 nan 8.290 nan 0.000 0.905 259 G N -1.535 107.267 108.800 0.003 0.000 2.184 259 G HA2 -0.180 3.937 3.960 0.261 0.000 0.264 259 G HA3 -0.180 3.937 3.960 0.261 0.000 0.264 259 G C 0.573 175.561 174.900 0.146 0.000 0.975 259 G CA 0.632 45.808 45.100 0.127 0.000 0.642 259 G HN 1.368 nan 8.290 nan 0.000 0.536 260 G N -0.363 108.492 108.800 0.091 0.000 2.559 260 G HA2 0.465 4.582 3.960 0.261 0.000 0.235 260 G HA3 0.465 4.582 3.960 0.261 0.000 0.235 260 G C -0.058 174.955 174.900 0.190 0.000 1.266 260 G CA 0.127 45.301 45.100 0.125 0.000 0.847 260 G HN 0.822 nan 8.290 nan 0.000 0.583 261 I N 0.932 121.628 120.570 0.210 0.000 2.466 261 I HA 0.513 4.840 4.170 0.261 0.000 0.289 261 I C 0.256 176.611 176.117 0.395 0.000 1.026 261 I CA -0.720 60.746 61.300 0.277 0.000 1.078 261 I CB 2.227 40.326 38.000 0.165 0.000 1.249 261 I HN 0.570 nan 8.210 nan 0.000 0.429 262 A N 5.864 128.952 122.820 0.447 0.000 2.303 262 A HA 0.517 4.994 4.320 0.261 0.000 0.320 262 A C -0.458 177.420 177.584 0.489 0.000 1.192 262 A CA -0.679 51.647 52.037 0.480 0.000 0.821 262 A CB 0.982 20.226 19.000 0.406 0.000 1.188 262 A HN 0.710 nan 8.150 nan 0.000 0.492 263 K N 3.721 124.368 120.400 0.411 0.000 2.263 263 K HA 0.466 4.943 4.320 0.261 0.000 0.282 263 K C -1.188 175.625 176.600 0.355 0.000 1.089 263 K CA -0.110 56.324 56.287 0.245 0.000 0.907 263 K CB 0.067 32.400 32.500 -0.279 0.000 1.148 263 K HN 0.675 nan 8.250 nan 0.000 0.470 264 I N 4.363 125.151 120.570 0.363 0.000 2.337 264 I HA 0.206 4.533 4.170 0.261 0.000 0.285 264 I C -0.312 176.030 176.117 0.375 0.000 1.041 264 I CA -0.435 61.097 61.300 0.387 0.000 1.199 264 I CB 1.192 39.416 38.000 0.372 0.000 1.370 264 I HN 0.618 nan 8.210 nan 0.000 0.470 265 E N 4.453 124.881 120.200 0.380 0.000 2.234 265 E HA 0.328 4.835 4.350 0.261 0.000 0.266 265 E C -0.172 176.620 176.600 0.319 0.000 0.877 265 E CA -0.507 56.095 56.400 0.336 0.000 0.758 265 E CB 1.496 31.408 29.700 0.354 0.000 1.170 265 E HN 0.559 nan 8.360 nan 0.000 0.415 266 S N 2.481 118.341 115.700 0.265 0.000 3.549 266 S HA -0.190 4.437 4.470 0.261 0.000 0.366 266 S C -0.092 174.630 174.600 0.205 0.000 1.012 266 S CA 0.719 59.053 58.200 0.225 0.000 1.141 266 S CB -1.460 61.865 63.200 0.208 0.000 0.910 266 S HN 0.610 nan 8.310 nan 0.000 0.471 267 N N 0.161 118.991 118.700 0.218 0.000 2.445 267 N HA 0.329 5.226 4.740 0.261 0.000 0.264 267 N C -0.380 175.200 175.510 0.118 0.000 1.227 267 N CA -0.124 52.987 53.050 0.101 0.000 0.963 267 N CB 0.501 38.958 38.487 -0.051 0.000 1.188 267 N HN 0.412 nan 8.380 nan 0.000 0.491 268 Y N 0.976 121.264 120.300 -0.021 0.000 2.356 268 Y HA 0.354 5.059 4.550 0.259 0.000 0.334 268 Y C -1.121 174.854 175.900 0.125 0.000 0.958 268 Y CA -0.778 57.411 58.100 0.149 0.000 1.196 268 Y CB 0.298 38.840 38.460 0.136 0.000 1.137 268 Y HN 0.318 nan 8.280 nan 0.000 0.485 269 F N 4.665 124.834 119.950 0.365 0.000 2.436 269 F HA 0.444 5.128 4.527 0.262 0.000 0.340 269 F C -0.367 175.586 175.800 0.255 0.000 1.113 269 F CA -0.610 57.553 58.000 0.272 0.000 1.022 269 F CB 1.511 40.554 39.000 0.071 0.000 1.128 269 F HN 0.474 nan 8.300 nan 0.000 0.466 270 E N 0.583 121.043 120.200 0.434 0.000 2.372 270 E HA 0.386 4.893 4.350 0.261 0.000 0.279 270 E C -1.234 175.483 176.600 0.195 0.000 0.946 270 E CA -1.335 55.252 56.400 0.312 0.000 0.769 270 E CB 1.240 31.192 29.700 0.419 0.000 1.230 270 E HN 0.635 nan 8.360 nan 0.000 0.442 271 N N 0.414 119.190 118.700 0.127 0.000 2.688 271 N HA -0.223 4.674 4.740 0.261 0.000 0.258 271 N C -1.229 174.306 175.510 0.042 0.000 1.016 271 N CA 1.045 54.137 53.050 0.071 0.000 0.747 271 N CB -1.089 37.444 38.487 0.078 0.000 0.895 271 N HN 0.600 nan 8.380 nan 0.000 0.543 272 I N -0.823 119.746 120.570 -0.003 0.000 2.607 272 I HA 0.308 4.635 4.170 0.261 0.000 0.290 272 I C -0.837 175.156 176.117 -0.208 0.000 1.129 272 I CA -0.889 60.378 61.300 -0.055 0.000 1.042 272 I CB 1.388 39.399 38.000 0.017 0.000 1.242 272 I HN -0.005 nan 8.210 nan 0.000 0.421 273 K N 5.765 126.038 120.400 -0.213 0.000 2.156 273 K HA 0.408 4.885 4.320 0.261 0.000 0.271 273 K C -0.131 176.221 176.600 -0.414 0.000 0.995 273 K CA -0.208 55.894 56.287 -0.309 0.000 0.890 273 K CB 0.697 33.095 32.500 -0.170 0.000 1.073 273 K HN 0.811 nan 8.250 nan 0.000 0.454 274 N N 3.610 121.905 118.700 -0.675 0.000 2.688 274 N HA -0.160 4.737 4.740 0.261 0.000 0.258 274 N C -2.201 172.930 175.510 -0.632 0.000 1.016 274 N CA -0.092 52.578 53.050 -0.632 0.000 0.747 274 N CB -0.396 37.993 38.487 -0.163 0.000 0.895 274 N HN 0.562 nan 8.380 nan 0.000 0.543 275 P HA -0.130 nan 4.420 nan 0.000 0.215 275 P C 0.119 177.050 177.300 -0.614 0.000 1.153 275 P CA 1.285 63.980 63.100 -0.675 0.000 0.853 275 P CB 0.425 31.633 31.700 -0.821 0.000 0.788 276 V N -0.697 118.818 119.914 -0.665 0.000 2.447 276 V HA 0.473 4.750 4.120 0.261 0.000 0.292 276 V C -0.075 175.614 176.094 -0.675 0.000 1.021 276 V CA -0.325 61.529 62.300 -0.744 0.000 0.850 276 V CB 1.504 32.669 31.823 -1.097 0.000 1.005 276 V HN 0.064 nan 8.190 nan 0.000 0.426 277 T N 2.452 116.703 114.554 -0.504 0.000 2.816 277 T HA 0.669 5.176 4.350 0.261 0.000 0.299 277 T C -1.318 173.455 174.700 0.123 0.000 1.230 277 T CA -0.357 61.655 62.100 -0.145 0.000 1.007 277 T CB 2.167 71.066 68.868 0.052 0.000 1.289 277 T HN 0.662 nan 8.240 nan 0.000 0.508 278 S N 1.193 117.087 115.700 0.323 0.000 2.707 278 S HA 0.758 5.385 4.470 0.261 0.000 0.303 278 S C -1.083 173.622 174.600 0.176 0.000 1.132 278 S CA -0.761 57.584 58.200 0.242 0.000 1.046 278 S CB 0.196 63.508 63.200 0.186 0.000 1.004 278 S HN 0.907 nan 8.310 nan 0.000 0.483 279 R N 2.797 123.363 120.500 0.110 0.000 2.663 279 R HA 0.569 5.066 4.340 0.261 0.000 0.267 279 R C -1.156 175.167 176.300 0.037 0.000 1.038 279 R CA -0.764 55.391 56.100 0.092 0.000 0.886 279 R CB 0.553 30.893 30.300 0.066 0.000 1.249 279 R HN 0.424 nan 8.270 nan 0.000 0.463 280 D N -0.714 119.701 120.400 0.024 0.000 3.006 280 D HA -0.133 4.664 4.640 0.261 0.000 0.205 280 D C -0.703 175.596 176.300 -0.003 0.000 1.075 280 D CA 1.583 55.584 54.000 0.001 0.000 1.000 280 D CB -0.837 39.957 40.800 -0.010 0.000 1.097 280 D HN 0.507 nan 8.370 nan 0.000 0.426 281 S N -0.964 114.736 115.700 0.000 0.000 2.681 281 S HA 0.416 5.043 4.470 0.261 0.000 0.299 281 S C 1.376 175.969 174.600 -0.011 0.000 1.113 281 S CA 0.014 58.207 58.200 -0.012 0.000 1.013 281 S CB 1.982 65.171 63.200 -0.019 0.000 1.076 281 S HN 0.205 nan 8.310 nan 0.000 0.534 282 S N 0.621 116.310 115.700 -0.018 0.000 2.447 282 S HA 0.033 4.660 4.470 0.261 0.000 0.233 282 S C 0.237 174.827 174.600 -0.017 0.000 1.006 282 S CA 0.721 58.913 58.200 -0.015 0.000 0.957 282 S CB -0.178 63.012 63.200 -0.017 0.000 0.773 282 S HN 0.691 nan 8.310 nan 0.000 0.507 283 E N 0.282 120.466 120.200 -0.027 0.000 2.356 283 E HA 0.563 5.070 4.350 0.261 0.000 0.275 283 E C -0.457 176.092 176.600 -0.085 0.000 0.904 283 E CA -0.814 55.561 56.400 -0.042 0.000 0.757 283 E CB 2.238 31.924 29.700 -0.024 0.000 1.232 283 E HN 0.456 nan 8.360 nan 0.000 0.442 284 I N -0.912 119.566 120.570 -0.154 0.000 2.945 284 I HA 0.683 5.010 4.170 0.261 0.000 0.292 284 I C 0.466 176.271 176.117 -0.520 0.000 1.093 284 I CA -0.218 60.909 61.300 -0.290 0.000 1.336 284 I CB 0.730 38.522 38.000 -0.346 0.000 1.435 284 I HN 0.459 nan 8.210 nan 0.000 0.593 285 G N 2.522 110.997 108.800 -0.541 0.000 2.735 285 G HA2 0.680 4.797 3.960 0.261 0.000 0.301 285 G HA3 0.680 4.797 3.960 0.261 0.000 0.301 285 G C -1.744 172.598 174.900 -0.930 0.000 1.279 285 G CA -0.683 44.074 45.100 -0.571 0.000 1.019 285 G HN 0.652 nan 8.290 nan 0.000 0.497 286 Y N -1.705 118.512 120.300 -0.139 0.000 2.605 286 Y HA 0.665 5.372 4.550 0.261 0.000 0.343 286 Y C -0.784 175.090 175.900 -0.044 0.000 1.036 286 Y CA -0.896 56.965 58.100 -0.397 0.000 1.065 286 Y CB 2.112 40.395 38.460 -0.294 0.000 1.288 286 Y HN 0.810 nan 8.280 nan 0.000 0.481 287 W N -0.292 121.148 121.300 0.233 0.000 3.032 287 W HA 0.650 5.466 4.660 0.260 0.000 0.335 287 W C -1.665 174.972 176.519 0.195 0.000 1.154 287 W CA -0.920 56.544 57.345 0.199 0.000 1.204 287 W CB 1.087 30.629 29.460 0.137 0.000 1.416 287 W HN 0.295 nan 8.180 nan 0.000 0.521 288 D N 2.576 123.244 120.400 0.447 0.000 2.453 288 D HA 0.380 5.176 4.640 0.261 0.000 0.238 288 D C -1.295 175.212 176.300 0.346 0.000 1.088 288 D CA -0.304 53.898 54.000 0.337 0.000 0.854 288 D CB 1.043 42.023 40.800 0.301 0.000 1.076 288 D HN 0.545 nan 8.370 nan 0.000 0.533 289 L N 4.290 125.720 121.223 0.345 0.000 2.295 289 L HA 0.554 5.051 4.340 0.261 0.000 0.285 289 L C -0.487 176.539 176.870 0.261 0.000 1.035 289 L CA -0.802 54.238 54.840 0.335 0.000 0.806 289 L CB 1.174 43.461 42.059 0.380 0.000 1.214 289 L HN 0.309 nan 8.230 nan 0.000 0.426 290 I N 1.661 122.379 120.570 0.247 0.000 2.722 290 I HA 0.432 4.758 4.170 0.261 0.000 0.292 290 I C -0.137 176.088 176.117 0.180 0.000 1.267 290 I CA -0.684 60.729 61.300 0.188 0.000 1.036 290 I CB 1.767 39.859 38.000 0.154 0.000 1.281 290 I HN 0.422 nan 8.210 nan 0.000 0.423 291 N N 1.759 120.537 118.700 0.130 0.000 2.741 291 N HA -0.230 4.667 4.740 0.261 0.000 0.251 291 N C -0.521 175.062 175.510 0.122 0.000 1.112 291 N CA 0.735 53.850 53.050 0.109 0.000 0.750 291 N CB -1.548 37.009 38.487 0.117 0.000 1.119 291 N HN 0.921 nan 8.380 nan 0.000 0.561 292 N N 0.235 119.007 118.700 0.119 0.000 2.497 292 N HA 0.083 4.980 4.740 0.261 0.000 0.268 292 N C -0.142 175.359 175.510 -0.015 0.000 1.171 292 N CA -0.250 52.881 53.050 0.136 0.000 0.948 292 N CB 0.360 38.979 38.487 0.220 0.000 1.069 292 N HN 0.224 nan 8.380 nan 0.000 0.460 293 Y N 2.893 123.145 120.300 -0.081 0.000 2.486 293 Y HA 0.266 4.971 4.550 0.260 0.000 0.348 293 Y C -0.629 175.093 175.900 -0.296 0.000 1.000 293 Y CA -0.617 57.338 58.100 -0.243 0.000 1.253 293 Y CB 0.421 38.667 38.460 -0.356 0.000 1.140 293 Y HN 0.217 nan 8.280 nan 0.000 0.526 294 V N 8.167 127.664 119.914 -0.695 0.000 2.294 294 V HA 0.394 4.671 4.120 0.261 0.000 0.272 294 V C 0.808 176.574 176.094 -0.546 0.000 1.027 294 V CA -0.134 61.821 62.300 -0.574 0.000 0.823 294 V CB 0.296 31.612 31.823 -0.846 0.000 1.030 294 V HN 1.017 nan 8.190 nan 0.000 0.457 295 G N 3.798 112.448 108.800 -0.250 0.000 2.504 295 G HA2 0.417 4.534 3.960 0.261 0.000 0.257 295 G HA3 0.417 4.534 3.960 0.261 0.000 0.257 295 G C 0.362 175.260 174.900 -0.004 0.000 1.451 295 G CA 0.110 45.168 45.100 -0.070 0.000 1.059 295 G HN 0.774 nan 8.290 nan 0.000 0.550 296 S N -2.261 113.488 115.700 0.083 0.000 2.652 296 S HA 0.507 5.134 4.470 0.261 0.000 0.270 296 S C 0.977 175.625 174.600 0.080 0.000 1.243 296 S CA 0.455 58.695 58.200 0.067 0.000 0.999 296 S CB 1.183 64.428 63.200 0.075 0.000 0.973 296 S HN 2.350 nan 8.310 nan 0.000 0.544 297 G N 0.233 109.066 108.800 0.054 0.000 2.137 297 G HA2 -0.174 3.943 3.960 0.261 0.000 0.237 297 G HA3 -0.174 3.943 3.960 0.261 0.000 0.237 297 G C -0.109 174.794 174.900 0.005 0.000 1.002 297 G CA -0.073 45.051 45.100 0.040 0.000 0.702 297 G HN 0.685 nan 8.290 nan 0.000 0.515 298 I N 2.355 122.923 120.570 -0.004 0.000 2.396 298 I HA 0.381 4.708 4.170 0.261 0.000 0.289 298 I C 1.112 177.144 176.117 -0.141 0.000 1.056 298 I CA 0.331 61.570 61.300 -0.101 0.000 1.365 298 I CB 0.021 38.005 38.000 -0.027 0.000 1.407 298 I HN 0.339 nan 8.210 nan 0.000 0.509 299 T N 2.139 116.526 114.554 -0.278 0.000 2.924 299 T HA 0.707 5.213 4.350 0.261 0.000 0.291 299 T C -1.007 173.436 174.700 -0.428 0.000 1.045 299 T CA -0.804 61.177 62.100 -0.199 0.000 1.015 299 T CB 1.834 70.649 68.868 -0.088 0.000 1.103 299 T HN 0.454 nan 8.240 nan 0.000 0.496 300 W N -0.578 120.703 121.300 -0.031 0.000 2.950 300 W HA 0.715 5.533 4.660 0.263 0.000 0.340 300 W C 0.186 176.682 176.519 -0.038 0.000 1.139 300 W CA -0.699 56.617 57.345 -0.049 0.000 1.188 300 W CB 2.672 32.102 29.460 -0.050 0.000 1.426 300 W HN 1.187 nan 8.180 nan 0.000 0.531 301 G N 0.015 108.945 108.800 0.216 0.000 2.690 301 G HA2 0.615 4.732 3.960 0.261 0.000 0.291 301 G HA3 0.615 4.732 3.960 0.261 0.000 0.291 301 G C -1.642 173.267 174.900 0.016 0.000 1.403 301 G CA -0.774 44.375 45.100 0.082 0.000 0.864 301 G HN 0.162 nan 8.290 nan 0.000 0.480 302 T N 2.857 117.360 114.554 -0.085 0.000 2.795 302 T HA 0.618 5.124 4.350 0.261 0.000 0.282 302 T C -2.069 172.431 174.700 -0.334 0.000 0.980 302 T CA -0.675 61.241 62.100 -0.307 0.000 1.012 302 T CB 1.695 70.449 68.868 -0.189 0.000 0.936 302 T HN 0.478 nan 8.240 nan 0.000 0.457 303 P HA 0.324 nan 4.420 nan 0.000 0.274 303 P C -0.642 176.526 177.300 -0.220 0.000 1.231 303 P CA -0.577 62.347 63.100 -0.293 0.000 0.790 303 P CB 0.721 32.254 31.700 -0.279 0.000 0.951 304 D N 0.040 120.363 120.400 -0.129 0.000 2.357 304 D HA 0.421 5.218 4.640 0.261 0.000 0.242 304 D C 1.077 177.335 176.300 -0.070 0.000 1.153 304 D CA 1.001 54.949 54.000 -0.086 0.000 0.918 304 D CB 0.529 41.293 40.800 -0.061 0.000 1.181 304 D HN 0.726 nan 8.370 nan 0.000 0.435 305 G N -0.057 108.715 108.800 -0.046 0.000 2.631 305 G HA2 -0.109 4.008 3.960 0.261 0.000 0.504 305 G HA3 -0.109 4.008 3.960 0.261 0.000 0.504 305 G C 0.344 175.237 174.900 -0.013 0.000 1.306 305 G CA 0.104 45.188 45.100 -0.027 0.000 0.897 305 G HN 0.544 nan 8.290 nan 0.000 0.520 306 S N -1.097 114.604 115.700 0.002 0.000 2.540 306 S HA 0.301 4.928 4.470 0.261 0.000 0.222 306 S C 0.745 175.365 174.600 0.032 0.000 1.008 306 S CA 0.510 58.721 58.200 0.018 0.000 0.939 306 S CB 0.358 63.564 63.200 0.011 0.000 0.865 306 S HN 0.735 nan 8.310 nan 0.000 0.499 307 K N 3.484 123.900 120.400 0.027 0.000 2.485 307 K HA 0.193 4.670 4.320 0.261 0.000 0.277 307 K C -2.358 174.291 176.600 0.082 0.000 0.990 307 K CA -1.160 55.148 56.287 0.036 0.000 0.994 307 K CB -0.043 32.471 32.500 0.022 0.000 0.906 307 K HN 0.236 nan 8.250 nan 0.000 0.488 308 P HA -0.033 nan 4.420 nan 0.000 0.269 308 P C -1.279 176.116 177.300 0.158 0.000 1.215 308 P CA 0.157 63.306 63.100 0.081 0.000 0.780 308 P CB 0.305 32.008 31.700 0.005 0.000 0.898 309 Y N -1.155 119.132 120.300 -0.023 0.000 2.655 309 Y HA 0.784 5.489 4.550 0.260 0.000 0.336 309 Y C -1.973 173.928 175.900 0.001 0.000 1.154 309 Y CA -1.682 56.414 58.100 -0.006 0.000 1.055 309 Y CB 0.917 39.380 38.460 0.004 0.000 1.295 309 Y HN 0.631 nan 8.280 nan 0.000 0.465 310 A N 2.547 125.370 122.820 0.006 0.000 2.459 310 A HA 0.662 5.139 4.320 0.261 0.000 0.296 310 A C -2.009 175.683 177.584 0.181 0.000 1.039 310 A CA -0.905 51.100 52.037 -0.053 0.000 0.698 310 A CB 1.192 20.206 19.000 0.023 0.000 1.261 310 A HN 0.709 nan 8.150 nan 0.000 0.405 311 N N 1.205 119.902 118.700 -0.005 0.000 2.392 311 N HA 0.518 5.414 4.740 0.261 0.000 0.283 311 N C 0.062 175.266 175.510 -0.510 0.000 1.003 311 N CA -0.033 52.901 53.050 -0.193 0.000 0.892 311 N CB 1.915 40.222 38.487 -0.299 0.000 1.193 311 N HN 0.784 nan 8.380 nan 0.000 0.487 312 A N 1.859 124.295 122.820 -0.640 0.000 2.958 312 A HA 0.061 4.538 4.320 0.261 0.000 0.247 312 A C 1.423 178.343 177.584 -1.107 0.000 1.679 312 A CA -0.039 51.591 52.037 -0.680 0.000 1.345 312 A CB -0.858 17.609 19.000 -0.889 0.000 1.013 312 A HN 0.628 nan 8.150 nan 0.000 0.641 313 T N 0.608 114.413 114.554 -1.248 0.000 2.737 313 T HA -0.115 4.392 4.350 0.261 0.000 0.269 313 T C 1.505 175.938 174.700 -0.445 0.000 1.040 313 T CA 1.838 63.211 62.100 -1.212 0.000 1.142 313 T CB -0.195 68.093 68.868 -0.965 0.000 0.861 313 T HN 0.665 nan 8.240 nan 0.000 0.456 314 N N -0.994 117.539 118.700 -0.279 0.000 2.203 314 N HA 0.066 4.963 4.740 0.261 0.000 0.207 314 N C -0.612 175.022 175.510 0.207 0.000 1.130 314 N CA -0.042 53.021 53.050 0.021 0.000 0.861 314 N CB 0.337 38.820 38.487 -0.008 0.000 1.005 314 N HN 0.460 nan 8.380 nan 0.000 0.507 315 W N 0.911 122.188 121.300 -0.038 0.000 4.949 315 W HA -0.179 4.634 4.660 0.256 0.000 0.380 315 W C -0.637 175.922 176.519 0.067 0.000 1.446 315 W CA -0.093 57.251 57.345 -0.001 0.000 0.869 315 W CB -2.443 27.007 29.460 -0.016 0.000 2.591 315 W HN -0.031 nan 8.180 nan 0.000 1.398 316 I N 1.089 121.778 120.570 0.198 0.000 2.354 316 I HA 0.223 4.550 4.170 0.261 0.000 0.292 316 I C 1.034 177.318 176.117 0.279 0.000 0.989 316 I CA -0.717 60.701 61.300 0.196 0.000 1.188 316 I CB 1.109 39.172 38.000 0.106 0.000 1.342 316 I HN -0.167 nan 8.210 nan 0.000 0.457 317 S N 3.035 118.889 115.700 0.256 0.000 2.558 317 S HA 0.018 4.644 4.470 0.261 0.000 0.288 317 S C 1.175 175.810 174.600 0.058 0.000 1.318 317 S CA -0.102 58.247 58.200 0.249 0.000 1.056 317 S CB 0.713 64.028 63.200 0.192 0.000 0.853 317 S HN 0.836 nan 8.310 nan 0.000 0.505 318 T N -0.609 113.863 114.554 -0.138 0.000 2.985 318 T HA 0.366 4.873 4.350 0.261 0.000 0.254 318 T C 0.186 174.785 174.700 -0.168 0.000 1.021 318 T CA -0.071 61.892 62.100 -0.228 0.000 0.957 318 T CB 0.099 68.658 68.868 -0.515 0.000 1.047 318 T HN 0.449 nan 8.240 nan 0.000 0.511 319 K N 0.412 120.749 120.400 -0.105 0.000 2.562 319 K HA 0.543 5.020 4.320 0.261 0.000 0.267 319 K C -1.804 174.805 176.600 0.014 0.000 0.938 319 K CA -0.769 55.454 56.287 -0.107 0.000 0.840 319 K CB 3.546 35.920 32.500 -0.210 0.000 1.390 319 K HN 0.005 nan 8.250 nan 0.000 0.428 320 V N 3.546 123.462 119.914 0.003 0.000 2.583 320 V HA 0.240 4.517 4.120 0.261 0.000 0.287 320 V C -0.435 175.721 176.094 0.103 0.000 1.051 320 V CA -0.241 62.102 62.300 0.072 0.000 1.010 320 V CB 0.286 32.134 31.823 0.042 0.000 0.988 320 V HN 0.630 nan 8.190 nan 0.000 0.478 321 F N 10.212 130.185 119.950 0.039 0.000 2.571 321 F HA 0.286 4.967 4.527 0.258 0.000 0.390 321 F C -0.954 174.859 175.800 0.023 0.000 1.043 321 F CA -1.459 56.569 58.000 0.046 0.000 1.164 321 F CB 0.873 39.901 39.000 0.046 0.000 1.049 321 F HN 0.505 nan 8.300 nan 0.000 0.552 322 P HA -0.028 nan 4.420 nan 0.000 0.245 322 P C -1.009 176.190 177.300 -0.168 0.000 1.212 322 P CA 0.632 63.593 63.100 -0.231 0.000 0.774 322 P CB -0.035 31.512 31.700 -0.254 0.000 0.999 323 E N -2.461 117.647 120.200 -0.154 0.000 2.447 323 E HA 0.354 4.860 4.350 0.261 0.000 0.279 323 E C -1.261 175.457 176.600 0.196 0.000 1.053 323 E CA -0.978 55.430 56.400 0.013 0.000 0.840 323 E CB 0.387 30.079 29.700 -0.013 0.000 1.409 323 E HN -0.272 nan 8.360 nan 0.000 0.461 324 S N 0.138 115.923 115.700 0.142 0.000 2.562 324 S HA 0.117 4.744 4.470 0.261 0.000 0.281 324 S C 0.984 175.679 174.600 0.158 0.000 1.333 324 S CA -0.393 57.878 58.200 0.119 0.000 1.052 324 S CB 0.144 63.381 63.200 0.061 0.000 0.884 324 S HN 0.511 nan 8.310 nan 0.000 0.506 325 L N 4.281 125.487 121.223 -0.030 0.000 2.376 325 L HA 0.178 4.675 4.340 0.261 0.000 0.219 325 L C 2.094 178.788 176.870 -0.295 0.000 1.133 325 L CA 0.615 55.272 54.840 -0.306 0.000 0.816 325 L CB -0.767 40.693 42.059 -0.998 0.000 0.933 325 L HN 1.042 nan 8.230 nan 0.000 0.449 326 G N -0.232 108.493 108.800 -0.125 0.000 2.168 326 G HA2 -0.327 3.790 3.960 0.261 0.000 0.257 326 G HA3 -0.327 3.790 3.960 0.261 0.000 0.257 326 G C 0.028 174.989 174.900 0.103 0.000 0.997 326 G CA 0.679 45.804 45.100 0.042 0.000 0.708 326 G HN 0.549 nan 8.290 nan 0.000 0.520 327 Y N -2.358 117.960 120.300 0.030 0.000 2.597 327 Y HA 0.785 5.494 4.550 0.264 0.000 0.340 327 Y C -0.341 175.614 175.900 0.092 0.000 1.097 327 Y CA -2.454 55.670 58.100 0.039 0.000 1.037 327 Y CB 1.000 39.462 38.460 0.005 0.000 1.305 327 Y HN 0.003 nan 8.280 nan 0.000 0.463 328 I N 3.620 124.377 120.570 0.311 0.000 2.396 328 I HA 0.286 4.613 4.170 0.261 0.000 0.292 328 I C -0.545 175.784 176.117 0.354 0.000 0.999 328 I CA -1.018 60.403 61.300 0.201 0.000 1.310 328 I CB 0.236 38.287 38.000 0.085 0.000 1.404 328 I HN 0.830 nan 8.210 nan 0.000 0.496 329 Y N 2.126 122.475 120.300 0.081 0.000 2.562 329 Y HA 0.723 5.435 4.550 0.269 0.000 0.345 329 Y C -0.338 175.553 175.900 -0.015 0.000 1.045 329 Y CA -1.511 56.617 58.100 0.047 0.000 1.028 329 Y CB 1.188 39.661 38.460 0.022 0.000 1.297 329 Y HN 0.551 nan 8.280 nan 0.000 0.463 330 T N 0.412 115.017 114.554 0.085 0.000 2.807 330 T HA 0.691 5.198 4.350 0.261 0.000 0.279 330 T C -1.137 173.664 174.700 0.168 0.000 0.993 330 T CA -0.706 61.407 62.100 0.022 0.000 0.970 330 T CB 1.013 69.916 68.868 0.059 0.000 0.950 330 T HN 0.698 nan 8.240 nan 0.000 0.441 331 V N 4.405 124.369 119.914 0.083 0.000 2.432 331 V HA 0.331 4.608 4.120 0.261 0.000 0.275 331 V C 0.904 177.114 176.094 0.193 0.000 1.043 331 V CA -0.624 61.787 62.300 0.184 0.000 0.925 331 V CB 1.226 33.110 31.823 0.102 0.000 0.985 331 V HN 1.101 nan 8.190 nan 0.000 0.466 332 T N 8.267 122.982 114.554 0.269 0.000 2.870 332 T HA 0.202 4.709 4.350 0.261 0.000 0.300 332 T C -2.343 172.444 174.700 0.144 0.000 0.989 332 T CA -0.707 61.518 62.100 0.208 0.000 1.139 332 T CB 0.755 69.782 68.868 0.265 0.000 0.920 332 T HN 0.468 nan 8.240 nan 0.000 0.537 333 P HA 0.055 nan 4.420 nan 0.000 0.261 333 P C 0.534 177.893 177.300 0.100 0.000 1.173 333 P CA 0.001 63.156 63.100 0.092 0.000 0.760 333 P CB 0.334 32.075 31.700 0.068 0.000 0.783 334 A N 4.952 127.845 122.820 0.123 0.000 1.917 334 A HA -0.244 4.233 4.320 0.261 0.000 0.219 334 A C 2.112 179.774 177.584 0.130 0.000 1.182 334 A CA 2.280 54.408 52.037 0.153 0.000 0.633 334 A CB -1.509 17.602 19.000 0.186 0.000 0.819 334 A HN 0.552 nan 8.150 nan 0.000 0.448 335 A N -1.124 121.739 122.820 0.071 0.000 2.067 335 A HA -0.125 4.352 4.320 0.261 0.000 0.219 335 A C 1.960 179.519 177.584 -0.041 0.000 1.158 335 A CA 1.416 53.389 52.037 -0.106 0.000 0.661 335 A CB -0.382 18.618 19.000 0.001 0.000 0.801 335 A HN 0.685 nan 8.150 nan 0.000 0.452 336 Q N -0.699 119.098 119.800 -0.006 0.000 2.403 336 Q HA 0.088 4.585 4.340 0.261 0.000 0.203 336 Q C 1.649 177.591 176.000 -0.097 0.000 0.932 336 Q CA 0.326 56.099 55.803 -0.049 0.000 0.945 336 Q CB 0.107 28.840 28.738 -0.008 0.000 1.045 336 Q HN 0.479 nan 8.270 nan 0.000 0.511 337 V N 1.379 121.259 119.914 -0.057 0.000 2.307 337 V HA -0.305 3.971 4.120 0.261 0.000 0.245 337 V C 2.309 178.186 176.094 -0.362 0.000 1.045 337 V CA 2.023 64.262 62.300 -0.102 0.000 1.024 337 V CB -0.439 31.398 31.823 0.024 0.000 0.651 337 V HN 0.348 nan 8.190 nan 0.000 0.449 338 K N 0.479 120.402 120.400 -0.794 0.000 2.015 338 K HA -0.286 4.191 4.320 0.261 0.000 0.216 338 K C 2.127 178.206 176.600 -0.868 0.000 1.052 338 K CA 2.244 57.691 56.287 -1.399 0.000 0.937 338 K CB -0.474 30.797 32.500 -2.048 0.000 0.719 338 K HN 0.412 nan 8.250 nan 0.000 0.446 339 A N 0.930 123.408 122.820 -0.571 0.000 1.898 339 A HA -0.172 4.304 4.320 0.261 0.000 0.216 339 A C 2.033 179.468 177.584 -0.247 0.000 1.181 339 A CA 1.942 53.764 52.037 -0.359 0.000 0.620 339 A CB -0.535 18.317 19.000 -0.247 0.000 0.819 339 A HN 0.399 nan 8.150 nan 0.000 0.442 340 K N 0.084 120.372 120.400 -0.185 0.000 2.026 340 K HA -0.069 4.408 4.320 0.261 0.000 0.208 340 K C 1.672 178.238 176.600 -0.058 0.000 1.048 340 K CA 2.091 58.339 56.287 -0.065 0.000 0.929 340 K CB -0.885 31.634 32.500 0.031 0.000 0.713 340 K HN 0.162 nan 8.250 nan 0.000 0.439 341 V N 1.109 120.944 119.914 -0.132 0.000 2.295 341 V HA -0.208 4.068 4.120 0.261 0.000 0.246 341 V C 2.344 178.318 176.094 -0.199 0.000 1.049 341 V CA 1.968 64.184 62.300 -0.140 0.000 1.024 341 V CB -0.403 31.305 31.823 -0.191 0.000 0.648 341 V HN 0.302 nan 8.190 nan 0.000 0.447 342 I N 0.599 120.994 120.570 -0.292 0.000 2.194 342 I HA -0.303 4.024 4.170 0.261 0.000 0.246 342 I C 2.578 178.573 176.117 -0.204 0.000 1.093 342 I CA 1.692 62.816 61.300 -0.293 0.000 1.355 342 I CB -0.516 37.290 38.000 -0.324 0.000 1.046 342 I HN 0.307 nan 8.210 nan 0.000 0.413 343 A N 0.045 122.777 122.820 -0.148 0.000 1.968 343 A HA -0.165 4.312 4.320 0.261 0.000 0.217 343 A C 2.304 179.864 177.584 -0.040 0.000 1.169 343 A CA 2.216 54.200 52.037 -0.089 0.000 0.638 343 A CB -0.691 18.267 19.000 -0.070 0.000 0.812 343 A HN 0.531 nan 8.150 nan 0.000 0.446 344 T N -4.264 110.294 114.554 0.006 0.000 2.964 344 T HA 0.568 5.074 4.350 0.261 0.000 0.249 344 T C 0.835 175.643 174.700 0.181 0.000 1.000 344 T CA 0.509 62.675 62.100 0.110 0.000 0.992 344 T CB -0.380 68.608 68.868 0.200 0.000 1.087 344 T HN 0.591 nan 8.240 nan 0.000 0.489 345 A N 1.037 123.893 122.820 0.059 0.000 2.425 345 A HA 0.671 5.148 4.320 0.261 0.000 0.249 345 A C 1.129 178.743 177.584 0.050 0.000 1.084 345 A CA 0.380 52.413 52.037 -0.006 0.000 0.781 345 A CB -0.885 18.012 19.000 -0.171 0.000 1.019 345 A HN 1.695 nan 8.150 nan 0.000 0.490 346 G N -0.379 108.487 108.800 0.110 0.000 2.655 346 G HA2 0.462 4.579 3.960 0.261 0.000 0.680 346 G HA3 0.462 4.579 3.960 0.261 0.000 0.680 346 G C 0.050 175.080 174.900 0.217 0.000 1.302 346 G CA -0.266 44.957 45.100 0.205 0.000 0.872 346 G HN 2.262 nan 8.290 nan 0.000 0.540 347 A N -0.779 122.143 122.820 0.170 0.000 2.332 347 A HA 0.803 5.280 4.320 0.261 0.000 0.258 347 A C 1.936 179.574 177.584 0.089 0.000 1.087 347 A CA 1.688 53.794 52.037 0.115 0.000 0.802 347 A CB 0.226 19.288 19.000 0.104 0.000 1.042 347 A HN 2.967 nan 8.150 nan 0.000 0.489 348 G N 0.226 109.050 108.800 0.039 0.000 2.160 348 G HA2 -0.200 3.917 3.960 0.261 0.000 0.251 348 G HA3 -0.200 3.917 3.960 0.261 0.000 0.251 348 G C 0.421 175.318 174.900 -0.006 0.000 1.008 348 G CA 0.616 45.727 45.100 0.018 0.000 0.724 348 G HN 0.624 nan 8.290 nan 0.000 0.514 349 K N 0.324 120.703 120.400 -0.035 0.000 2.399 349 K HA 0.148 4.625 4.320 0.261 0.000 0.204 349 K C 1.214 177.729 176.600 -0.141 0.000 1.023 349 K CA -0.102 56.149 56.287 -0.060 0.000 1.127 349 K CB 0.069 32.569 32.500 0.001 0.000 0.856 349 K HN 0.394 nan 8.250 nan 0.000 0.514 350 N N 1.217 119.826 118.700 -0.151 0.000 2.693 350 N HA -0.212 4.685 4.740 0.261 0.000 0.249 350 N C -0.080 175.249 175.510 -0.302 0.000 1.119 350 N CA 0.990 53.935 53.050 -0.176 0.000 0.717 350 N CB -1.686 36.729 38.487 -0.119 0.000 1.071 350 N HN 0.395 nan 8.380 nan 0.000 0.555 351 L N -3.895 116.996 121.223 -0.553 0.000 3.843 351 L HA -0.277 4.220 4.340 0.261 0.000 0.411 351 L C 0.697 177.095 176.870 -0.786 0.000 1.205 351 L CA 0.752 54.938 54.840 -1.090 0.000 0.945 351 L CB -2.385 39.329 42.059 -0.574 0.000 1.929 351 L HN 0.428 nan 8.230 nan 0.000 0.934 352 A N 0.303 122.848 122.820 -0.459 0.000 2.498 352 A HA 0.482 4.958 4.320 0.261 0.000 0.239 352 A C 0.675 178.109 177.584 -0.249 0.000 1.068 352 A CA 0.427 52.333 52.037 -0.219 0.000 0.766 352 A CB 0.385 19.321 19.000 -0.107 0.000 1.003 352 A HN 0.488 nan 8.150 nan 0.000 0.497 353 E N 0.000 120.050 120.200 -0.250 0.000 2.725 353 E HA 0.000 4.507 4.350 0.261 0.000 0.291 353 E CA 0.000 56.189 56.400 -0.352 0.000 0.976 353 E CB 0.000 29.555 29.700 -0.242 0.000 0.812 353 E HN 0.000 nan 8.360 nan 0.000 0.440