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 2qxz_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 QRFGLSHIYN NYFNNVTTSG INVRMGGIAK IESNYFENIK DATA SEQUENCE NPVTSRDSSE IGYWDLINNY VGSGITWGTP DGSKPYANAT NWISTKVFPE DATA SEQUENCE SLGYIYTVTP AAQVKAKVIA TAGAGKNLAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.936 3.960 -0.040 0.000 0.244 24 G C 0.000 174.557 174.900 -0.571 0.000 0.946 24 G CA 0.000 44.953 45.100 -0.245 0.000 0.502 25 P HA 0.445 nan 4.420 nan 0.000 0.271 25 P C -0.541 176.505 177.300 -0.425 0.000 1.216 25 P CA -0.100 62.238 63.100 -1.271 0.000 0.776 25 P CB 1.643 32.414 31.700 -1.548 0.000 0.881 26 V N 2.390 122.229 119.914 -0.126 0.000 2.628 26 V HA 0.746 4.842 4.120 -0.040 0.000 0.306 26 V C 0.790 176.751 176.094 -0.221 0.000 1.045 26 V CA 0.734 62.983 62.300 -0.086 0.000 0.905 26 V CB 0.907 32.756 31.823 0.043 0.000 0.997 26 V HN 1.139 nan 8.190 nan 0.000 0.436 27 G N 3.215 111.637 108.800 -0.631 0.000 2.416 27 G HA2 -0.214 3.722 3.960 -0.040 0.000 0.203 27 G HA3 -0.214 3.722 3.960 -0.040 0.000 0.203 27 G C -0.032 174.305 174.900 -0.938 0.000 1.227 27 G CA 0.217 44.496 45.100 -1.368 0.000 1.041 27 G HN 0.500 nan 8.290 nan 0.000 0.546 28 Y N 1.463 121.539 120.300 -0.373 0.000 2.352 28 Y HA 0.160 4.687 4.550 -0.038 0.000 0.292 28 Y C 2.886 178.849 175.900 0.106 0.000 1.136 28 Y CA 2.142 60.284 58.100 0.070 0.000 1.227 28 Y CB -0.209 38.357 38.460 0.177 0.000 0.991 28 Y HN 0.707 nan 8.280 nan 0.000 0.545 29 G N -1.170 107.716 108.800 0.142 0.000 3.314 29 G HA2 0.220 4.156 3.960 -0.040 0.000 0.238 29 G HA3 0.220 4.156 3.960 -0.040 0.000 0.238 29 G C 1.618 176.483 174.900 -0.058 0.000 1.184 29 G CA 0.458 45.612 45.100 0.091 0.000 0.806 29 G HN 0.379 nan 8.290 nan 0.000 0.536 30 A N 0.713 123.476 122.820 -0.096 0.000 2.019 30 A HA 0.244 4.540 4.320 -0.040 0.000 0.219 30 A C 2.534 180.045 177.584 -0.122 0.000 1.164 30 A CA 1.811 53.747 52.037 -0.169 0.000 0.644 30 A CB -0.209 18.710 19.000 -0.135 0.000 0.805 30 A HN 0.669 nan 8.150 nan 0.000 0.449 31 A N -0.786 122.008 122.820 -0.043 0.000 2.238 31 A HA 0.240 4.536 4.320 -0.040 0.000 0.208 31 A C 1.075 178.648 177.584 -0.018 0.000 1.177 31 A CA 0.726 52.748 52.037 -0.024 0.000 0.804 31 A CB -0.728 18.273 19.000 0.002 0.000 0.823 31 A HN 0.313 nan 8.150 nan 0.000 0.482 32 T N 1.379 115.917 114.554 -0.028 0.000 2.853 32 T HA 0.280 4.606 4.350 -0.040 0.000 0.298 32 T C 1.348 176.069 174.700 0.035 0.000 0.978 32 T CA 0.928 63.050 62.100 0.035 0.000 1.152 32 T CB 0.840 69.772 68.868 0.106 0.000 0.914 32 T HN 0.518 nan 8.240 nan 0.000 0.539 33 T N -0.260 114.339 114.554 0.076 0.000 2.975 33 T HA 0.464 4.790 4.350 -0.040 0.000 0.261 33 T C 1.487 176.259 174.700 0.119 0.000 0.984 33 T CA 0.244 62.395 62.100 0.085 0.000 0.911 33 T CB -0.065 68.837 68.868 0.057 0.000 1.127 33 T HN 0.919 nan 8.240 nan 0.000 0.514 34 G N 1.581 110.459 108.800 0.130 0.000 2.634 34 G HA2 -0.228 3.708 3.960 -0.040 0.000 0.309 34 G HA3 -0.228 3.708 3.960 -0.040 0.000 0.309 34 G C 1.110 176.062 174.900 0.087 0.000 1.265 34 G CA 0.243 45.414 45.100 0.118 0.000 0.998 34 G HN 1.119 nan 8.290 nan 0.000 0.551 35 G N 0.630 109.466 108.800 0.059 0.000 2.848 35 G HA2 0.476 4.412 3.960 -0.040 0.000 0.208 35 G HA3 0.476 4.412 3.960 -0.040 0.000 0.208 35 G C 1.815 176.739 174.900 0.040 0.000 1.152 35 G CA 1.496 46.613 45.100 0.028 0.000 0.789 35 G HN 2.526 nan 8.290 nan 0.000 0.531 36 G N 0.877 109.712 108.800 0.058 0.000 2.574 36 G HA2 -0.366 3.570 3.960 -0.040 0.000 0.286 36 G HA3 -0.366 3.570 3.960 -0.040 0.000 0.286 36 G C 0.721 175.647 174.900 0.043 0.000 1.212 36 G CA 0.308 45.440 45.100 0.054 0.000 0.979 36 G HN 0.323 nan 8.290 nan 0.000 0.557 37 N N 1.596 120.318 118.700 0.036 0.000 2.362 37 N HA 0.120 4.836 4.740 -0.040 0.000 0.204 37 N C 0.439 175.962 175.510 0.022 0.000 1.166 37 N CA 0.313 53.380 53.050 0.028 0.000 0.831 37 N CB -0.008 38.495 38.487 0.025 0.000 1.008 37 N HN 0.345 nan 8.380 nan 0.000 0.472 38 K N 0.505 120.917 120.400 0.019 0.000 2.436 38 K HA 0.074 4.370 4.320 -0.040 0.000 0.275 38 K C 0.075 176.679 176.600 0.006 0.000 0.999 38 K CA -0.181 56.113 56.287 0.012 0.000 0.980 38 K CB 0.852 33.353 32.500 0.003 0.000 0.919 38 K HN -0.185 nan 8.250 nan 0.000 0.484 39 V N 5.749 125.667 119.914 0.006 0.000 2.509 39 V HA -0.038 4.058 4.120 -0.040 0.000 0.297 39 V C -1.800 174.291 176.094 -0.003 0.000 1.014 39 V CA -0.946 61.356 62.300 0.003 0.000 1.127 39 V CB -0.277 31.549 31.823 0.004 0.000 0.925 39 V HN 0.610 nan 8.190 nan 0.000 0.480 40 P HA 0.096 nan 4.420 nan 0.000 0.266 40 P C -0.581 176.716 177.300 -0.005 0.000 1.195 40 P CA -0.035 63.062 63.100 -0.004 0.000 0.768 40 P CB 0.398 32.101 31.700 0.004 0.000 0.838 41 V N 4.244 124.153 119.914 -0.009 0.000 2.364 41 V HA 0.152 4.248 4.120 -0.040 0.000 0.272 41 V C 0.335 176.435 176.094 0.009 0.000 1.036 41 V CA -0.650 61.646 62.300 -0.005 0.000 0.880 41 V CB 0.461 32.274 31.823 -0.018 0.000 0.991 41 V HN 0.486 nan 8.190 nan 0.000 0.460 42 N N 3.980 122.686 118.700 0.009 0.000 2.452 42 N HA 0.268 4.984 4.740 -0.040 0.000 0.266 42 N C -0.355 175.172 175.510 0.028 0.000 1.175 42 N CA 0.001 53.061 53.050 0.015 0.000 0.945 42 N CB 1.576 40.063 38.487 0.001 0.000 1.063 42 N HN 0.625 nan 8.380 nan 0.000 0.472 43 V N -0.881 119.071 119.914 0.062 0.000 2.443 43 V HA 0.715 4.811 4.120 -0.040 0.000 0.293 43 V C 0.707 176.884 176.094 0.137 0.000 1.021 43 V CA -0.936 61.422 62.300 0.097 0.000 0.848 43 V CB 1.185 33.079 31.823 0.119 0.000 0.998 43 V HN 0.552 nan 8.190 nan 0.000 0.424 44 A N 3.780 126.652 122.820 0.086 0.000 2.195 44 A HA 0.510 4.806 4.320 -0.040 0.000 0.210 44 A C 1.141 178.844 177.584 0.197 0.000 1.165 44 A CA 1.014 53.079 52.037 0.047 0.000 0.806 44 A CB -0.185 18.821 19.000 0.011 0.000 0.847 44 A HN 1.384 nan 8.150 nan 0.000 0.482 45 T N -6.231 108.477 114.554 0.256 0.000 2.896 45 T HA 0.452 4.778 4.350 -0.040 0.000 0.297 45 T C 0.513 175.275 174.700 0.103 0.000 1.108 45 T CA -0.209 62.055 62.100 0.273 0.000 1.004 45 T CB 0.642 69.591 68.868 0.135 0.000 1.159 45 T HN 0.297 nan 8.240 nan 0.000 0.499 46 F N 2.114 121.890 119.950 -0.290 0.000 2.048 46 F HA -0.193 4.307 4.527 -0.045 0.000 0.296 46 F C 1.936 177.483 175.800 -0.422 0.000 1.109 46 F CA 2.407 59.912 58.000 -0.825 0.000 1.214 46 F CB -0.732 37.886 39.000 -0.636 0.000 0.963 46 F HN 0.774 nan 8.300 nan 0.000 0.491 47 E N 0.411 120.314 120.200 -0.496 0.000 2.072 47 E HA -0.058 4.268 4.350 -0.040 0.000 0.191 47 E C 2.370 178.789 176.600 -0.301 0.000 0.985 47 E CA 1.335 57.428 56.400 -0.511 0.000 0.801 47 E CB -0.759 28.777 29.700 -0.274 0.000 0.750 47 E HN 0.495 nan 8.360 nan 0.000 0.452 48 A N 0.752 123.474 122.820 -0.163 0.000 1.933 48 A HA -0.188 4.108 4.320 -0.040 0.000 0.218 48 A C 2.167 179.694 177.584 -0.096 0.000 1.175 48 A CA 1.601 53.584 52.037 -0.089 0.000 0.628 48 A CB -0.512 18.479 19.000 -0.016 0.000 0.814 48 A HN 0.297 nan 8.150 nan 0.000 0.444 49 M N -1.266 118.259 119.600 -0.126 0.000 2.067 49 M HA -0.215 4.241 4.480 -0.040 0.000 0.260 49 M C 2.381 178.590 176.300 -0.151 0.000 1.069 49 M CA 2.369 57.604 55.300 -0.109 0.000 1.117 49 M CB -0.158 32.367 32.600 -0.125 0.000 1.334 49 M HN 0.457 nan 8.290 nan 0.000 0.407 50 Q N -0.007 119.631 119.800 -0.270 0.000 2.061 50 Q HA -0.188 4.128 4.340 -0.040 0.000 0.204 50 Q C 2.085 177.993 176.000 -0.154 0.000 0.984 50 Q CA 2.602 58.260 55.803 -0.241 0.000 0.846 50 Q CB -0.601 27.897 28.738 -0.401 0.000 0.902 50 Q HN 0.582 nan 8.270 nan 0.000 0.421 51 S N -0.883 114.722 115.700 -0.158 0.000 2.370 51 S HA -0.183 4.263 4.470 -0.040 0.000 0.226 51 S C 1.892 176.462 174.600 -0.049 0.000 1.033 51 S CA 1.472 59.614 58.200 -0.096 0.000 1.011 51 S CB -0.570 62.575 63.200 -0.092 0.000 0.852 51 S HN 0.556 nan 8.310 nan 0.000 0.457 52 A N 1.037 123.829 122.820 -0.047 0.000 1.930 52 A HA 0.048 4.344 4.320 -0.040 0.000 0.217 52 A C 2.117 179.706 177.584 0.008 0.000 1.175 52 A CA 1.411 53.436 52.037 -0.020 0.000 0.627 52 A CB -0.721 18.259 19.000 -0.032 0.000 0.815 52 A HN 0.622 nan 8.150 nan 0.000 0.443 53 I N 0.102 120.670 120.570 -0.003 0.000 2.179 53 I HA -0.252 3.894 4.170 -0.040 0.000 0.242 53 I C 1.809 177.982 176.117 0.093 0.000 1.088 53 I CA 1.558 62.890 61.300 0.053 0.000 1.357 53 I CB -0.420 37.591 38.000 0.019 0.000 1.051 53 I HN 0.233 nan 8.210 nan 0.000 0.409 54 D N 0.371 120.788 120.400 0.028 0.000 2.144 54 D HA -0.133 4.483 4.640 -0.040 0.000 0.199 54 D C 2.334 178.657 176.300 0.038 0.000 0.984 54 D CA 1.326 55.337 54.000 0.019 0.000 0.834 54 D CB -0.188 40.600 40.800 -0.019 0.000 0.955 54 D HN 0.218 nan 8.370 nan 0.000 0.465 55 S N -0.437 115.295 115.700 0.052 0.000 2.461 55 S HA -0.093 4.353 4.470 -0.040 0.000 0.228 55 S C 0.635 175.303 174.600 0.112 0.000 1.005 55 S CA -0.279 57.956 58.200 0.058 0.000 0.942 55 S CB -0.146 63.080 63.200 0.043 0.000 0.776 55 S HN 0.291 nan 8.310 nan 0.000 0.514 56 Y N 3.662 123.957 120.300 -0.008 0.000 2.610 56 Y HA 0.066 4.590 4.550 -0.042 0.000 0.332 56 Y C 1.571 177.472 175.900 0.002 0.000 1.201 56 Y CA -0.629 57.471 58.100 -0.000 0.000 1.465 56 Y CB 0.438 38.900 38.460 0.003 0.000 1.283 56 Y HN 0.146 nan 8.280 nan 0.000 0.563 57 S N 2.832 118.363 115.700 -0.281 0.000 2.419 57 S HA 0.038 4.484 4.470 -0.040 0.000 0.233 57 S C 1.558 175.843 174.600 -0.524 0.000 1.016 57 S CA 0.860 58.864 58.200 -0.327 0.000 0.974 57 S CB -0.525 62.554 63.200 -0.202 0.000 0.786 57 S HN 1.681 nan 8.310 nan 0.000 0.492 58 G N 0.158 108.248 108.800 -1.184 0.000 2.229 58 G HA2 -0.080 3.856 3.960 -0.040 0.000 0.189 58 G HA3 -0.080 3.856 3.960 -0.040 0.000 0.189 58 G C 0.088 174.672 174.900 -0.527 0.000 1.000 58 G CA 0.153 44.784 45.100 -0.782 0.000 0.663 58 G HN 1.690 nan 8.290 nan 0.000 0.493 59 S N -2.091 113.305 115.700 -0.506 0.000 2.588 59 S HA 0.795 5.241 4.470 -0.040 0.000 0.269 59 S C 0.811 175.458 174.600 0.078 0.000 1.157 59 S CA 0.774 58.942 58.200 -0.054 0.000 0.824 59 S CB 1.490 64.678 63.200 -0.020 0.000 1.126 59 S HN 2.145 nan 8.310 nan 0.000 0.464 60 G N -0.292 108.604 108.800 0.161 0.000 2.284 60 G HA2 0.398 4.334 3.960 -0.040 0.000 0.216 60 G HA3 0.398 4.334 3.960 -0.040 0.000 0.216 60 G C 1.095 176.103 174.900 0.182 0.000 1.009 60 G CA 0.365 45.555 45.100 0.150 0.000 0.625 60 G HN 2.754 nan 8.290 nan 0.000 0.501 61 G N -1.095 107.874 108.800 0.282 0.000 3.088 61 G HA2 0.485 4.421 3.960 -0.040 0.000 0.620 61 G HA3 0.485 4.421 3.960 -0.040 0.000 0.620 61 G C -1.243 173.631 174.900 -0.045 0.000 1.375 61 G CA 0.019 45.195 45.100 0.126 0.000 1.016 61 G HN 1.688 nan 8.290 nan 0.000 0.590 62 L N 2.717 123.771 121.223 -0.283 0.000 2.438 62 L HA 0.859 5.175 4.340 -0.040 0.000 0.270 62 L C -0.757 175.982 176.870 -0.218 0.000 0.972 62 L CA -0.934 53.639 54.840 -0.444 0.000 0.831 62 L CB 2.373 43.782 42.059 -1.083 0.000 1.273 62 L HN 0.690 nan 8.230 nan 0.000 0.405 63 V N 6.250 126.087 119.914 -0.129 0.000 2.409 63 V HA 0.502 4.598 4.120 -0.040 0.000 0.291 63 V C -0.316 175.751 176.094 -0.045 0.000 1.020 63 V CA -0.489 61.775 62.300 -0.060 0.000 0.848 63 V CB 1.578 33.389 31.823 -0.021 0.000 0.990 63 V HN 0.600 nan 8.190 nan 0.000 0.430 64 L N 4.768 125.979 121.223 -0.020 0.000 2.305 64 L HA 0.531 4.847 4.340 -0.040 0.000 0.284 64 L C 0.295 177.200 176.870 0.058 0.000 1.013 64 L CA -0.228 54.621 54.840 0.015 0.000 0.819 64 L CB 1.390 43.462 42.059 0.021 0.000 1.227 64 L HN 0.657 nan 8.230 nan 0.000 0.417 65 N N 2.994 121.731 118.700 0.061 0.000 2.500 65 N HA 0.075 4.791 4.740 -0.040 0.000 0.236 65 N C -1.237 174.348 175.510 0.125 0.000 1.022 65 N CA -0.515 52.580 53.050 0.074 0.000 0.935 65 N CB 0.733 39.239 38.487 0.032 0.000 1.147 65 N HN 0.470 nan 8.380 nan 0.000 0.512 66 Y N 3.944 124.274 120.300 0.051 0.000 2.393 66 Y HA 0.105 4.634 4.550 -0.035 0.000 0.338 66 Y C 1.192 177.136 175.900 0.073 0.000 1.029 66 Y CA 0.145 58.298 58.100 0.088 0.000 1.239 66 Y CB 0.826 39.373 38.460 0.144 0.000 1.170 66 Y HN 0.513 nan 8.280 nan 0.000 0.515 67 T N 1.232 115.465 114.554 -0.536 0.000 3.044 67 T HA 0.328 4.654 4.350 -0.040 0.000 0.260 67 T C 0.863 175.229 174.700 -0.557 0.000 1.019 67 T CA 0.154 62.001 62.100 -0.422 0.000 0.921 67 T CB -0.316 68.441 68.868 -0.185 0.000 1.053 67 T HN 0.774 nan 8.240 nan 0.000 0.533 68 G N 1.385 109.564 108.800 -1.034 0.000 2.491 68 G HA2 0.441 4.377 3.960 -0.040 0.000 0.242 68 G HA3 0.441 4.377 3.960 -0.040 0.000 0.242 68 G C -0.589 174.161 174.900 -0.251 0.000 1.266 68 G CA -0.751 44.067 45.100 -0.469 0.000 0.844 68 G HN 0.457 nan 8.290 nan 0.000 0.571 69 K N 1.992 122.365 120.400 -0.045 0.000 2.679 69 K HA 0.140 4.436 4.320 -0.040 0.000 0.188 69 K C -0.809 175.791 176.600 0.000 0.000 1.055 69 K CA -0.533 55.750 56.287 -0.007 0.000 1.006 69 K CB 1.121 33.598 32.500 -0.038 0.000 1.317 69 K HN 0.441 nan 8.250 nan 0.000 0.584 70 F N 2.705 122.579 119.950 -0.127 0.000 2.578 70 F HA -0.044 4.463 4.527 -0.035 0.000 0.381 70 F C 0.644 176.190 175.800 -0.424 0.000 1.069 70 F CA 0.001 57.834 58.000 -0.279 0.000 1.231 70 F CB 0.381 39.136 39.000 -0.409 0.000 1.086 70 F HN 0.380 nan 8.300 nan 0.000 0.564 71 D N 6.376 126.219 120.400 -0.929 0.000 2.393 71 D HA 0.042 4.658 4.640 -0.040 0.000 0.232 71 D C 0.690 176.574 176.300 -0.694 0.000 1.192 71 D CA -0.086 53.551 54.000 -0.606 0.000 0.882 71 D CB -0.028 40.540 40.800 -0.387 0.000 1.038 71 D HN 0.433 nan 8.370 nan 0.000 0.499 72 F N 1.883 121.828 119.950 -0.009 0.000 2.333 72 F HA 0.042 4.544 4.527 -0.043 0.000 0.300 72 F C 2.559 178.435 175.800 0.127 0.000 1.083 72 F CA 0.925 59.078 58.000 0.255 0.000 1.395 72 F CB -0.296 38.944 39.000 0.400 0.000 1.056 72 F HN 0.526 nan 8.300 nan 0.000 0.529 73 G N -0.700 108.198 108.800 0.163 0.000 2.559 73 G HA2 -0.191 3.745 3.960 -0.040 0.000 0.216 73 G HA3 -0.191 3.745 3.960 -0.040 0.000 0.216 73 G C 1.663 176.588 174.900 0.041 0.000 1.126 73 G CA 1.149 46.308 45.100 0.098 0.000 0.778 73 G HN 0.421 nan 8.290 nan 0.000 0.543 74 T N -0.877 113.654 114.554 -0.039 0.000 3.035 74 T HA 0.148 4.474 4.350 -0.040 0.000 0.268 74 T C 1.162 175.906 174.700 0.073 0.000 1.109 74 T CA 0.060 62.135 62.100 -0.041 0.000 1.119 74 T CB -0.177 68.585 68.868 -0.177 0.000 0.900 74 T HN 0.166 nan 8.240 nan 0.000 0.503 75 I N 1.796 122.467 120.570 0.168 0.000 2.278 75 I HA 0.281 4.427 4.170 -0.040 0.000 0.296 75 I C 0.949 177.160 176.117 0.156 0.000 1.121 75 I CA -0.560 60.865 61.300 0.209 0.000 1.267 75 I CB 1.084 39.275 38.000 0.319 0.000 1.447 75 I HN -0.029 nan 8.210 nan 0.000 0.509 76 K N 2.223 122.689 120.400 0.111 0.000 2.314 76 K HA 0.024 4.320 4.320 -0.040 0.000 0.198 76 K C 0.029 176.683 176.600 0.091 0.000 1.045 76 K CA 0.565 56.905 56.287 0.087 0.000 0.988 76 K CB 0.092 32.628 32.500 0.060 0.000 0.783 76 K HN 0.412 nan 8.250 nan 0.000 0.484 77 D N -0.666 119.796 120.400 0.103 0.000 2.542 77 D HA 0.097 4.713 4.640 -0.040 0.000 0.252 77 D C 0.628 177.015 176.300 0.144 0.000 1.222 77 D CA -0.380 53.683 54.000 0.105 0.000 0.895 77 D CB 1.536 42.382 40.800 0.077 0.000 1.207 77 D HN -0.276 nan 8.370 nan 0.000 0.558 78 V N 2.393 122.413 119.914 0.177 0.000 2.453 78 V HA -0.249 3.847 4.120 -0.040 0.000 0.252 78 V C 1.995 178.255 176.094 0.277 0.000 1.068 78 V CA 1.476 63.939 62.300 0.272 0.000 1.070 78 V CB -0.279 31.700 31.823 0.260 0.000 0.664 78 V HN 0.755 nan 8.190 nan 0.000 0.461 79 c N 0.020 118.741 118.600 0.201 0.000 2.576 79 c HA 0.312 4.858 4.570 -0.040 0.000 0.267 79 c C 2.628 176.792 174.090 0.123 0.000 1.364 79 c CA 0.087 56.557 56.329 0.234 0.000 1.723 79 c CB -1.510 41.139 42.510 0.233 0.000 1.778 79 c HN 0.608 nan 8.230 nan 0.000 0.572 80 A N -0.021 122.821 122.820 0.037 0.000 2.067 80 A HA -0.089 4.207 4.320 -0.040 0.000 0.217 80 A C 2.190 179.668 177.584 -0.177 0.000 1.156 80 A CA 1.080 53.066 52.037 -0.086 0.000 0.683 80 A CB -0.206 18.783 19.000 -0.018 0.000 0.808 80 A HN 0.548 nan 8.150 nan 0.000 0.455 81 Q N -0.251 119.497 119.800 -0.088 0.000 2.083 81 Q HA -0.151 4.165 4.340 -0.040 0.000 0.198 81 Q C 2.127 178.012 176.000 -0.193 0.000 0.969 81 Q CA 1.511 57.255 55.803 -0.099 0.000 0.838 81 Q CB -0.645 28.106 28.738 0.022 0.000 0.900 81 Q HN 1.072 nan 8.270 nan 0.000 0.436 82 W N 1.045 122.157 121.300 -0.312 0.000 2.425 82 W HA -0.013 4.616 4.660 -0.052 0.000 0.277 82 W C 0.945 177.364 176.519 -0.166 0.000 1.231 82 W CA 0.570 57.737 57.345 -0.297 0.000 1.248 82 W CB -0.449 28.805 29.460 -0.343 0.000 1.117 82 W HN 0.068 nan 8.180 nan 0.000 0.568 83 K N 0.572 120.475 120.400 -0.827 0.000 2.400 83 K HA 0.146 4.442 4.320 -0.040 0.000 0.194 83 K C 0.973 177.357 176.600 -0.360 0.000 1.033 83 K CA 0.058 55.882 56.287 -0.772 0.000 1.021 83 K CB 0.005 31.857 32.500 -1.079 0.000 0.808 83 K HN 0.060 nan 8.250 nan 0.000 0.505 84 L N 2.383 123.446 121.223 -0.268 0.000 2.399 84 L HA 0.236 4.552 4.340 -0.040 0.000 0.266 84 L C -2.125 174.682 176.870 -0.104 0.000 1.114 84 L CA -2.330 52.416 54.840 -0.157 0.000 0.804 84 L CB 0.324 42.309 42.059 -0.124 0.000 1.146 84 L HN -0.085 nan 8.230 nan 0.000 0.451 85 P HA 0.092 nan 4.420 nan 0.000 0.271 85 P C -0.736 176.532 177.300 -0.053 0.000 1.218 85 P CA -0.423 62.648 63.100 -0.048 0.000 0.780 85 P CB 0.660 32.341 31.700 -0.030 0.000 0.901 86 A N 3.343 126.139 122.820 -0.040 0.000 2.466 86 A HA 0.143 4.439 4.320 -0.040 0.000 0.238 86 A C 0.152 177.679 177.584 -0.094 0.000 1.074 86 A CA 0.225 52.231 52.037 -0.053 0.000 0.774 86 A CB -0.366 18.622 19.000 -0.021 0.000 1.015 86 A HN 0.465 nan 8.150 nan 0.000 0.498 87 K N 1.327 121.613 120.400 -0.191 0.000 2.449 87 K HA 0.499 4.795 4.320 -0.040 0.000 0.257 87 K C -1.226 175.172 176.600 -0.336 0.000 0.989 87 K CA 0.001 56.012 56.287 -0.461 0.000 0.916 87 K CB 1.794 33.830 32.500 -0.773 0.000 1.136 87 K HN 0.640 nan 8.250 nan 0.000 0.439 88 T N 1.375 115.902 114.554 -0.046 0.000 2.937 88 T HA 0.215 4.541 4.350 -0.040 0.000 0.297 88 T C -0.435 174.472 174.700 0.345 0.000 0.991 88 T CA -0.700 61.487 62.100 0.145 0.000 0.990 88 T CB 1.410 70.330 68.868 0.086 0.000 0.991 88 T HN 0.091 nan 8.240 nan 0.000 0.440 89 V N 4.883 124.993 119.914 0.326 0.000 2.555 89 V HA 0.219 4.315 4.120 -0.040 0.000 0.286 89 V C 0.203 176.357 176.094 0.099 0.000 1.044 89 V CA -0.281 62.126 62.300 0.178 0.000 1.026 89 V CB 0.814 32.705 31.823 0.113 0.000 0.981 89 V HN 0.754 nan 8.190 nan 0.000 0.480 90 Q N 5.448 125.276 119.800 0.048 0.000 2.322 90 Q HA 0.559 4.875 4.340 -0.040 0.000 0.265 90 Q C -0.935 175.080 176.000 0.025 0.000 0.985 90 Q CA -0.470 55.353 55.803 0.035 0.000 0.849 90 Q CB 2.565 31.319 28.738 0.025 0.000 1.274 90 Q HN 0.628 nan 8.270 nan 0.000 0.449 91 I N 2.419 123.007 120.570 0.031 0.000 2.330 91 I HA 0.284 4.430 4.170 -0.040 0.000 0.286 91 I C -0.095 176.035 176.117 0.023 0.000 1.025 91 I CA -0.356 60.966 61.300 0.037 0.000 1.197 91 I CB 0.820 38.848 38.000 0.046 0.000 1.358 91 I HN 0.321 nan 8.210 nan 0.000 0.467 92 K N 5.846 126.258 120.400 0.021 0.000 2.450 92 K HA 0.367 4.663 4.320 -0.040 0.000 0.257 92 K C -0.231 176.370 176.600 0.003 0.000 0.953 92 K CA -0.467 55.823 56.287 0.005 0.000 0.844 92 K CB 0.634 33.136 32.500 0.003 0.000 1.103 92 K HN 0.492 nan 8.250 nan 0.000 0.429 93 N N 2.307 121.000 118.700 -0.012 0.000 2.735 93 N HA -0.195 4.521 4.740 -0.040 0.000 0.248 93 N C -1.706 173.805 175.510 0.002 0.000 1.083 93 N CA 1.196 54.240 53.050 -0.010 0.000 0.703 93 N CB -0.668 37.817 38.487 -0.003 0.000 1.005 93 N HN 0.607 nan 8.380 nan 0.000 0.550 94 K N -0.484 119.929 120.400 0.021 0.000 2.426 94 K HA 0.692 4.988 4.320 -0.040 0.000 0.251 94 K C -0.699 175.970 176.600 0.114 0.000 0.941 94 K CA -0.691 55.630 56.287 0.058 0.000 0.808 94 K CB 2.155 34.723 32.500 0.113 0.000 1.265 94 K HN -0.019 nan 8.250 nan 0.000 0.432 95 S N 0.763 116.563 115.700 0.167 0.000 2.632 95 S HA 0.346 4.792 4.470 -0.040 0.000 0.289 95 S C -1.346 173.414 174.600 0.268 0.000 1.115 95 S CA -0.722 57.592 58.200 0.190 0.000 0.889 95 S CB 1.238 64.545 63.200 0.178 0.000 1.116 95 S HN 0.783 nan 8.310 nan 0.000 0.486 96 D N 0.343 120.863 120.400 0.200 0.000 2.778 96 D HA -0.107 4.509 4.640 -0.040 0.000 0.246 96 D C -1.069 175.308 176.300 0.128 0.000 1.107 96 D CA 0.494 54.599 54.000 0.175 0.000 0.732 96 D CB -1.511 39.409 40.800 0.200 0.000 1.055 96 D HN 0.204 nan 8.370 nan 0.000 0.429 97 V N 0.419 120.387 119.914 0.090 0.000 2.604 97 V HA 0.539 4.635 4.120 -0.040 0.000 0.305 97 V C 0.530 176.641 176.094 0.028 0.000 1.043 97 V CA -0.410 61.895 62.300 0.008 0.000 0.888 97 V CB 2.458 34.294 31.823 0.020 0.000 0.995 97 V HN 0.141 nan 8.190 nan 0.000 0.429 98 T N 5.869 120.423 114.554 -0.000 0.000 2.770 98 T HA 0.628 4.954 4.350 -0.040 0.000 0.283 98 T C -0.314 174.392 174.700 0.010 0.000 0.988 98 T CA -0.108 62.007 62.100 0.024 0.000 0.957 98 T CB 0.805 69.694 68.868 0.035 0.000 0.930 98 T HN 0.399 nan 8.240 nan 0.000 0.443 99 I N 3.988 124.570 120.570 0.020 0.000 2.328 99 I HA 0.385 4.531 4.170 -0.040 0.000 0.287 99 I C 0.107 176.242 176.117 0.031 0.000 1.012 99 I CA -0.570 60.750 61.300 0.033 0.000 1.195 99 I CB 0.907 38.930 38.000 0.039 0.000 1.350 99 I HN 0.310 nan 8.210 nan 0.000 0.464 100 K N 4.741 125.174 120.400 0.054 0.000 2.463 100 K HA 0.475 4.771 4.320 -0.040 0.000 0.255 100 K C -0.033 176.630 176.600 0.104 0.000 0.942 100 K CA -0.634 55.680 56.287 0.045 0.000 0.814 100 K CB 2.334 34.845 32.500 0.020 0.000 1.122 100 K HN 0.715 nan 8.250 nan 0.000 0.425 101 G N 1.513 110.381 108.800 0.113 0.000 2.406 101 G HA2 0.396 4.332 3.960 -0.040 0.000 0.251 101 G HA3 0.396 4.332 3.960 -0.040 0.000 0.251 101 G C 0.045 174.997 174.900 0.086 0.000 1.271 101 G CA -0.415 44.793 45.100 0.180 0.000 0.859 101 G HN 0.660 nan 8.290 nan 0.000 0.540 102 A N 2.460 125.313 122.820 0.055 0.000 2.406 102 A HA 0.325 4.621 4.320 -0.040 0.000 0.243 102 A C 0.844 178.433 177.584 0.009 0.000 1.082 102 A CA -0.315 51.725 52.037 0.005 0.000 0.786 102 A CB 0.086 19.065 19.000 -0.035 0.000 1.029 102 A HN 0.864 nan 8.150 nan 0.000 0.495 103 N N -0.064 118.634 118.700 -0.003 0.000 2.411 103 N HA 0.325 5.041 4.740 -0.040 0.000 0.261 103 N C 1.188 176.702 175.510 0.007 0.000 1.248 103 N CA 1.792 54.843 53.050 0.002 0.000 0.885 103 N CB 0.191 38.671 38.487 -0.011 0.000 1.062 103 N HN 1.405 nan 8.380 nan 0.000 0.471 104 G N 1.510 110.328 108.800 0.030 0.000 2.199 104 G HA2 -0.307 3.629 3.960 -0.040 0.000 0.254 104 G HA3 -0.307 3.629 3.960 -0.040 0.000 0.254 104 G C 0.145 175.073 174.900 0.047 0.000 0.982 104 G CA 0.445 45.568 45.100 0.039 0.000 0.632 104 G HN 1.058 nan 8.290 nan 0.000 0.529 105 S N -0.150 115.575 115.700 0.041 0.000 2.576 105 S HA 0.775 5.221 4.470 -0.040 0.000 0.276 105 S C 0.137 174.845 174.600 0.181 0.000 1.339 105 S CA 0.718 58.939 58.200 0.034 0.000 1.039 105 S CB 2.092 65.276 63.200 -0.025 0.000 0.902 105 S HN 2.037 nan 8.310 nan 0.000 0.516 106 A N 1.261 124.225 122.820 0.240 0.000 2.488 106 A HA 0.819 5.115 4.320 -0.040 0.000 0.298 106 A C -0.465 177.285 177.584 0.276 0.000 1.044 106 A CA -0.497 51.715 52.037 0.292 0.000 0.693 106 A CB 1.315 20.476 19.000 0.268 0.000 1.272 106 A HN 1.671 nan 8.150 nan 0.000 0.402 107 A N 1.313 124.149 122.820 0.028 0.000 2.342 107 A HA 0.672 4.968 4.320 -0.040 0.000 0.323 107 A C -0.108 177.158 177.584 -0.531 0.000 1.125 107 A CA -0.585 51.161 52.037 -0.486 0.000 0.785 107 A CB 0.804 18.968 19.000 -1.393 0.000 1.221 107 A HN 0.866 nan 8.150 nan 0.000 0.463 108 N N 1.089 119.371 118.700 -0.697 0.000 2.453 108 N HA 0.381 5.097 4.740 -0.040 0.000 0.270 108 N C -1.002 174.236 175.510 -0.453 0.000 1.195 108 N CA -0.193 52.387 53.050 -0.783 0.000 0.902 108 N CB -0.336 37.106 38.487 -1.742 0.000 1.186 108 N HN 0.545 nan 8.380 nan 0.000 0.510 109 F N -2.677 117.045 119.950 -0.381 0.000 2.613 109 F HA 0.892 5.392 4.527 -0.045 0.000 0.314 109 F C 0.476 176.131 175.800 -0.241 0.000 1.075 109 F CA -1.384 56.384 58.000 -0.386 0.000 0.945 109 F CB 0.592 39.274 39.000 -0.529 0.000 1.310 109 F HN -0.147 nan 8.300 nan 0.000 0.467 110 G N 0.733 109.547 108.800 0.023 0.000 2.613 110 G HA2 0.750 4.686 3.960 -0.040 0.000 0.303 110 G HA3 0.750 4.686 3.960 -0.040 0.000 0.303 110 G C -1.536 173.454 174.900 0.150 0.000 1.312 110 G CA -1.088 44.020 45.100 0.013 0.000 1.036 110 G HN 0.753 nan 8.290 nan 0.000 0.513 111 I N -0.434 120.184 120.570 0.080 0.000 2.569 111 I HA 0.459 4.605 4.170 -0.040 0.000 0.290 111 I C -0.255 175.896 176.117 0.056 0.000 1.088 111 I CA -0.631 60.725 61.300 0.094 0.000 1.047 111 I CB 2.632 40.674 38.000 0.070 0.000 1.237 111 I HN 0.321 nan 8.210 nan 0.000 0.421 112 R N 5.023 125.557 120.500 0.057 0.000 2.513 112 R HA 0.752 5.068 4.340 -0.040 0.000 0.301 112 R C -1.807 174.511 176.300 0.030 0.000 0.968 112 R CA -0.579 55.544 56.100 0.039 0.000 0.872 112 R CB 2.111 32.433 30.300 0.037 0.000 1.177 112 R HN 0.434 nan 8.270 nan 0.000 0.444 113 V N 5.083 125.009 119.914 0.020 0.000 2.384 113 V HA 0.480 4.576 4.120 -0.040 0.000 0.287 113 V C -0.564 175.526 176.094 -0.006 0.000 1.020 113 V CA -0.654 61.651 62.300 0.008 0.000 0.850 113 V CB 1.511 33.338 31.823 0.006 0.000 0.987 113 V HN 0.524 nan 8.190 nan 0.000 0.436 114 V N 5.065 124.969 119.914 -0.016 0.000 2.841 114 V HA 0.968 5.064 4.120 -0.040 0.000 0.310 114 V C 0.415 176.488 176.094 -0.036 0.000 1.090 114 V CA 0.752 63.040 62.300 -0.021 0.000 0.930 114 V CB 1.389 33.206 31.823 -0.009 0.000 1.014 114 V HN 1.477 nan 8.190 nan 0.000 0.425 115 G N 5.411 114.189 108.800 -0.036 0.000 2.525 115 G HA2 -0.277 3.659 3.960 -0.040 0.000 0.248 115 G HA3 -0.277 3.659 3.960 -0.040 0.000 0.248 115 G C 0.145 174.996 174.900 -0.082 0.000 1.238 115 G CA 0.398 45.478 45.100 -0.034 0.000 0.926 115 G HN 1.444 nan 8.290 nan 0.000 0.574 116 N N 2.178 120.848 118.700 -0.051 0.000 3.127 116 N HA 0.510 5.226 4.740 -0.040 0.000 0.317 116 N C 0.132 175.528 175.510 -0.191 0.000 1.242 116 N CA 1.109 54.129 53.050 -0.050 0.000 1.203 116 N CB -0.809 37.725 38.487 0.079 0.000 1.462 116 N HN 1.243 nan 8.380 nan 0.000 0.546 117 A N 2.671 125.217 122.820 -0.456 0.000 2.335 117 A HA 0.537 4.833 4.320 -0.040 0.000 0.304 117 A C -0.993 176.259 177.584 -0.554 0.000 1.118 117 A CA -0.696 51.144 52.037 -0.328 0.000 0.757 117 A CB 0.868 19.786 19.000 -0.137 0.000 1.188 117 A HN 0.570 nan 8.150 nan 0.000 0.460 118 H N 1.240 120.337 119.070 0.045 0.000 2.821 118 H HA 0.418 4.953 4.556 -0.036 0.000 0.373 118 H C -0.340 175.023 175.328 0.058 0.000 1.165 118 H CA -0.464 55.606 56.048 0.036 0.000 1.154 118 H CB 1.664 31.443 29.762 0.028 0.000 1.765 118 H HN 0.864 nan 8.280 nan 0.000 0.549 119 N N 0.720 119.528 118.700 0.180 0.000 2.688 119 N HA -0.169 4.547 4.740 -0.040 0.000 0.261 119 N C -1.916 173.673 175.510 0.132 0.000 1.116 119 N CA 0.273 53.409 53.050 0.143 0.000 0.689 119 N CB -1.174 37.392 38.487 0.133 0.000 0.882 119 N HN 0.346 nan 8.380 nan 0.000 0.554 120 V N 3.317 123.307 119.914 0.128 0.000 2.588 120 V HA 0.575 4.671 4.120 -0.040 0.000 0.304 120 V C 0.691 176.872 176.094 0.145 0.000 1.042 120 V CA -0.676 61.692 62.300 0.114 0.000 0.877 120 V CB 1.844 33.715 31.823 0.079 0.000 0.996 120 V HN 0.276 nan 8.190 nan 0.000 0.425 121 I N 5.582 126.232 120.570 0.133 0.000 2.378 121 I HA 0.523 4.669 4.170 -0.040 0.000 0.291 121 I C -0.726 175.409 176.117 0.031 0.000 0.992 121 I CA -0.386 60.993 61.300 0.131 0.000 1.154 121 I CB 1.749 39.858 38.000 0.182 0.000 1.315 121 I HN 0.435 nan 8.210 nan 0.000 0.448 122 I N 6.389 126.940 120.570 -0.031 0.000 2.382 122 I HA 0.414 4.560 4.170 -0.040 0.000 0.286 122 I C -0.492 175.539 176.117 -0.144 0.000 1.002 122 I CA -0.315 60.950 61.300 -0.059 0.000 1.135 122 I CB 1.591 39.569 38.000 -0.037 0.000 1.288 122 I HN 0.581 nan 8.210 nan 0.000 0.448 123 Q N 4.985 124.712 119.800 -0.121 0.000 2.340 123 Q HA 0.305 4.621 4.340 -0.040 0.000 0.276 123 Q C -0.263 175.693 176.000 -0.075 0.000 1.048 123 Q CA -0.595 55.106 55.803 -0.170 0.000 0.832 123 Q CB 1.679 30.264 28.738 -0.254 0.000 1.373 123 Q HN 0.600 nan 8.270 nan 0.000 0.409 124 N N 1.602 120.273 118.700 -0.047 0.000 2.741 124 N HA -0.154 4.562 4.740 -0.040 0.000 0.250 124 N C -1.233 174.301 175.510 0.040 0.000 1.115 124 N CA 1.046 54.099 53.050 0.004 0.000 0.724 124 N CB -0.222 38.254 38.487 -0.018 0.000 1.090 124 N HN 0.497 nan 8.380 nan 0.000 0.558 125 M N 0.166 119.778 119.600 0.020 0.000 2.233 125 M HA 0.270 4.726 4.480 -0.040 0.000 0.355 125 M C 0.224 176.543 176.300 0.033 0.000 1.191 125 M CA 0.046 55.360 55.300 0.024 0.000 1.101 125 M CB 1.092 33.659 32.600 -0.055 0.000 1.592 125 M HN -0.004 nan 8.290 nan 0.000 0.461 126 T N 4.921 119.525 114.554 0.083 0.000 2.770 126 T HA 0.635 4.961 4.350 -0.040 0.000 0.297 126 T C 0.059 174.803 174.700 0.073 0.000 0.997 126 T CA -0.314 61.870 62.100 0.138 0.000 0.949 126 T CB 0.285 69.322 68.868 0.282 0.000 0.941 126 T HN 0.438 nan 8.240 nan 0.000 0.457 127 I N 3.045 123.557 120.570 -0.098 0.000 2.382 127 I HA 0.609 4.755 4.170 -0.040 0.000 0.285 127 I C 0.574 176.352 176.117 -0.564 0.000 1.007 127 I CA -0.651 60.489 61.300 -0.268 0.000 1.142 127 I CB 1.648 39.480 38.000 -0.281 0.000 1.289 127 I HN 0.671 nan 8.210 nan 0.000 0.453 128 G N 5.491 113.909 108.800 -0.638 0.000 2.638 128 G HA2 0.610 4.546 3.960 -0.040 0.000 0.302 128 G HA3 0.610 4.546 3.960 -0.040 0.000 0.302 128 G C -0.217 174.288 174.900 -0.659 0.000 1.365 128 G CA -0.778 43.430 45.100 -1.486 0.000 0.987 128 G HN 0.643 nan 8.290 nan 0.000 0.495 129 L N 0.428 121.239 121.223 -0.686 0.000 3.762 129 L HA -0.186 4.130 4.340 -0.040 0.000 0.460 129 L C 0.315 177.211 176.870 0.044 0.000 1.255 129 L CA -0.135 54.550 54.840 -0.259 0.000 0.783 129 L CB -1.360 40.682 42.059 -0.028 0.000 1.600 129 L HN 0.412 nan 8.230 nan 0.000 0.862 130 L N 0.235 121.479 121.223 0.034 0.000 2.439 130 L HA 0.134 4.450 4.340 -0.040 0.000 0.269 130 L C 1.117 178.061 176.870 0.124 0.000 1.179 130 L CA -0.030 54.830 54.840 0.033 0.000 0.828 130 L CB 0.421 42.477 42.059 -0.004 0.000 1.106 130 L HN 0.330 nan 8.230 nan 0.000 0.467 131 Q N 0.973 120.773 119.800 0.000 0.000 2.394 131 Q HA 0.346 4.662 4.340 -0.040 0.000 0.248 131 Q C 0.876 176.856 176.000 -0.033 0.000 0.992 131 Q CA 0.579 56.364 55.803 -0.031 0.000 0.888 131 Q CB 0.938 29.635 28.738 -0.068 0.000 1.257 131 Q HN 0.928 nan 8.270 nan 0.000 0.462 132 G N -0.066 108.706 108.800 -0.047 0.000 2.336 132 G HA2 -0.098 3.838 3.960 -0.040 0.000 0.194 132 G HA3 -0.098 3.838 3.960 -0.040 0.000 0.194 132 G C 0.607 175.512 174.900 0.008 0.000 0.999 132 G CA -0.151 44.937 45.100 -0.021 0.000 0.669 132 G HN 1.233 nan 8.290 nan 0.000 0.482 133 G N 0.603 109.392 108.800 -0.018 0.000 2.602 133 G HA2 -0.402 3.534 3.960 -0.040 0.000 0.310 133 G HA3 -0.402 3.534 3.960 -0.040 0.000 0.310 133 G C 0.854 175.749 174.900 -0.009 0.000 1.183 133 G CA 1.380 46.472 45.100 -0.014 0.000 0.979 133 G HN 1.265 nan 8.290 nan 0.000 0.545 134 E N 0.519 120.724 120.200 0.009 0.000 2.267 134 E HA -0.109 4.217 4.350 -0.040 0.000 0.197 134 E C 1.295 177.911 176.600 0.026 0.000 0.998 134 E CA 1.346 57.754 56.400 0.013 0.000 0.830 134 E CB -0.121 29.586 29.700 0.012 0.000 0.751 134 E HN 0.490 nan 8.360 nan 0.000 0.491 135 D N -0.418 119.997 120.400 0.025 0.000 2.328 135 D HA 0.043 4.659 4.640 -0.040 0.000 0.221 135 D C -0.115 176.201 176.300 0.027 0.000 1.072 135 D CA 0.182 54.196 54.000 0.023 0.000 0.850 135 D CB 0.605 41.414 40.800 0.015 0.000 0.922 135 D HN 0.082 nan 8.370 nan 0.000 0.516 136 A N 2.137 124.981 122.820 0.040 0.000 3.091 136 A HA 0.152 4.448 4.320 -0.040 0.000 0.264 136 A C -0.276 177.362 177.584 0.090 0.000 1.673 136 A CA -0.614 51.461 52.037 0.063 0.000 1.362 136 A CB -0.697 18.368 19.000 0.108 0.000 1.137 136 A HN -0.046 nan 8.150 nan 0.000 0.617 137 D N 0.184 120.622 120.400 0.063 0.000 2.312 137 D HA 0.328 4.944 4.640 -0.040 0.000 0.252 137 D C 0.693 177.018 176.300 0.042 0.000 1.150 137 D CA -0.174 53.867 54.000 0.068 0.000 0.870 137 D CB 1.156 41.986 40.800 0.051 0.000 1.153 137 D HN 0.038 nan 8.370 nan 0.000 0.457 138 S N 1.758 117.481 115.700 0.038 0.000 2.327 138 S HA 0.151 4.597 4.470 -0.040 0.000 0.213 138 S C 0.849 175.425 174.600 -0.041 0.000 1.032 138 S CA 0.319 58.499 58.200 -0.034 0.000 0.960 138 S CB -0.104 63.041 63.200 -0.091 0.000 0.900 138 S HN 0.541 nan 8.310 nan 0.000 0.469 139 I N 0.862 121.414 120.570 -0.030 0.000 2.500 139 I HA 0.383 4.529 4.170 -0.040 0.000 0.286 139 I C -0.903 175.222 176.117 0.014 0.000 1.063 139 I CA -0.182 61.111 61.300 -0.013 0.000 1.062 139 I CB 2.123 40.104 38.000 -0.031 0.000 1.223 139 I HN 0.056 nan 8.210 nan 0.000 0.435 140 S N 7.563 123.277 115.700 0.025 0.000 2.614 140 S HA 0.737 5.183 4.470 -0.040 0.000 0.288 140 S C -1.120 173.499 174.600 0.032 0.000 1.137 140 S CA -0.522 57.699 58.200 0.035 0.000 0.992 140 S CB 0.912 64.132 63.200 0.034 0.000 1.026 140 S HN 0.472 nan 8.310 nan 0.000 0.486 141 L N 4.799 126.045 121.223 0.039 0.000 2.333 141 L HA 0.696 5.012 4.340 -0.040 0.000 0.280 141 L C -0.518 176.373 176.870 0.035 0.000 1.004 141 L CA -0.610 54.249 54.840 0.032 0.000 0.820 141 L CB 1.697 43.778 42.059 0.037 0.000 1.247 141 L HN 0.694 nan 8.230 nan 0.000 0.416 142 E N 1.958 122.169 120.200 0.018 0.000 2.291 142 E HA 0.519 4.845 4.350 -0.040 0.000 0.276 142 E C -0.563 176.044 176.600 0.011 0.000 0.896 142 E CA -0.934 55.476 56.400 0.017 0.000 0.774 142 E CB 1.989 31.686 29.700 -0.004 0.000 1.227 142 E HN 0.598 nan 8.360 nan 0.000 0.413 143 G N 2.312 111.132 108.800 0.032 0.000 2.569 143 G HA2 0.357 4.293 3.960 -0.040 0.000 0.249 143 G HA3 0.357 4.293 3.960 -0.040 0.000 0.249 143 G C -0.230 174.680 174.900 0.018 0.000 1.216 143 G CA -0.229 44.892 45.100 0.035 0.000 0.845 143 G HN 0.815 nan 8.290 nan 0.000 0.568 144 N N -2.495 116.216 118.700 0.018 0.000 3.344 144 N HA 0.189 4.905 4.740 -0.040 0.000 0.296 144 N C 1.197 176.719 175.510 0.021 0.000 1.571 144 N CA -0.022 53.035 53.050 0.011 0.000 0.844 144 N CB 0.675 39.160 38.487 -0.003 0.000 1.718 144 N HN 0.415 nan 8.380 nan 0.000 0.589 145 S N -0.529 115.181 115.700 0.016 0.000 2.465 145 S HA -0.205 4.241 4.470 -0.040 0.000 0.241 145 S C 1.739 176.353 174.600 0.024 0.000 1.000 145 S CA 1.584 59.796 58.200 0.020 0.000 0.964 145 S CB -0.723 62.486 63.200 0.015 0.000 0.763 145 S HN 0.654 nan 8.310 nan 0.000 0.512 146 S N 0.509 116.222 115.700 0.023 0.000 2.501 146 S HA 0.532 4.978 4.470 -0.040 0.000 0.220 146 S C 0.921 175.547 174.600 0.044 0.000 0.997 146 S CA 0.234 58.450 58.200 0.027 0.000 0.919 146 S CB -0.175 63.036 63.200 0.018 0.000 0.778 146 S HN 1.284 nan 8.310 nan 0.000 0.523 147 G N -0.241 108.588 108.800 0.049 0.000 2.368 147 G HA2 0.398 4.334 3.960 -0.040 0.000 0.302 147 G HA3 0.398 4.334 3.960 -0.040 0.000 0.302 147 G C -2.377 172.563 174.900 0.066 0.000 1.329 147 G CA -0.981 44.166 45.100 0.079 0.000 0.935 147 G HN 0.200 nan 8.290 nan 0.000 0.590 148 E N 0.648 120.915 120.200 0.112 0.000 2.224 148 E HA 0.564 4.890 4.350 -0.040 0.000 0.265 148 E C -2.588 174.033 176.600 0.036 0.000 0.878 148 E CA -1.580 54.881 56.400 0.102 0.000 0.759 148 E CB 2.481 32.297 29.700 0.192 0.000 1.164 148 E HN 0.330 nan 8.360 nan 0.000 0.414 149 P HA 0.018 nan 4.420 nan 0.000 0.267 149 P C -0.847 176.377 177.300 -0.128 0.000 1.200 149 P CA 0.084 63.072 63.100 -0.186 0.000 0.772 149 P CB 0.684 32.322 31.700 -0.103 0.000 0.855 150 S N 0.640 116.303 115.700 -0.062 0.000 2.607 150 S HA 0.519 4.965 4.470 -0.040 0.000 0.273 150 S C -1.208 173.423 174.600 0.052 0.000 1.148 150 S CA -1.066 57.053 58.200 -0.134 0.000 0.833 150 S CB 1.311 64.253 63.200 -0.430 0.000 1.130 150 S HN 0.371 nan 8.310 nan 0.000 0.470 151 K N 0.761 121.198 120.400 0.062 0.000 3.974 151 K HA -0.111 4.185 4.320 -0.040 0.000 0.280 151 K C -0.885 175.788 176.600 0.121 0.000 0.949 151 K CA 0.554 56.905 56.287 0.107 0.000 0.817 151 K CB -1.667 30.890 32.500 0.094 0.000 1.535 151 K HN 0.599 nan 8.250 nan 0.000 0.444 152 I N 0.485 121.133 120.570 0.129 0.000 2.474 152 I HA 0.336 4.482 4.170 -0.040 0.000 0.294 152 I C -0.032 176.233 176.117 0.246 0.000 1.005 152 I CA -0.439 60.952 61.300 0.151 0.000 1.113 152 I CB 1.289 39.344 38.000 0.093 0.000 1.289 152 I HN 0.291 nan 8.210 nan 0.000 0.436 153 W N 7.125 128.446 121.300 0.035 0.000 2.393 153 W HA 0.581 5.217 4.660 -0.041 0.000 0.315 153 W C -1.456 175.078 176.519 0.026 0.000 1.009 153 W CA -1.144 56.222 57.345 0.034 0.000 1.313 153 W CB 1.313 30.803 29.460 0.050 0.000 1.269 153 W HN 0.126 nan 8.180 nan 0.000 0.420 154 V N 6.627 126.554 119.914 0.022 0.000 2.318 154 V HA 0.244 4.340 4.120 -0.040 0.000 0.271 154 V C -0.703 175.218 176.094 -0.288 0.000 1.030 154 V CA -0.268 61.953 62.300 -0.131 0.000 0.844 154 V CB 0.945 32.744 31.823 -0.041 0.000 1.015 154 V HN 0.452 nan 8.190 nan 0.000 0.460 155 D N 2.013 122.128 120.400 -0.475 0.000 2.896 155 D HA 0.513 5.129 4.640 -0.040 0.000 0.241 155 D C -0.039 176.103 176.300 -0.264 0.000 1.188 155 D CA -0.466 53.206 54.000 -0.546 0.000 0.879 155 D CB 0.923 40.920 40.800 -1.337 0.000 1.553 155 D HN 0.681 nan 8.370 nan 0.000 0.515 156 H N 1.116 120.083 119.070 -0.171 0.000 2.770 156 H HA -0.173 4.359 4.556 -0.040 0.000 0.309 156 H C -0.589 174.693 175.328 -0.078 0.000 1.206 156 H CA 0.783 56.771 56.048 -0.100 0.000 1.147 156 H CB -1.166 28.506 29.762 -0.150 0.000 1.422 156 H HN 0.325 nan 8.280 nan 0.000 0.420 157 N N 0.190 118.883 118.700 -0.011 0.000 2.472 157 N HA 0.382 5.098 4.740 -0.040 0.000 0.289 157 N C -0.058 175.472 175.510 0.034 0.000 1.156 157 N CA -0.359 52.690 53.050 -0.003 0.000 0.940 157 N CB 1.730 40.182 38.487 -0.058 0.000 1.200 157 N HN 0.083 nan 8.380 nan 0.000 0.511 158 T N 0.655 115.238 114.554 0.048 0.000 2.809 158 T HA 0.404 4.730 4.350 -0.040 0.000 0.284 158 T C -0.382 174.299 174.700 -0.031 0.000 0.992 158 T CA -0.482 61.658 62.100 0.065 0.000 0.957 158 T CB 1.067 70.039 68.868 0.173 0.000 0.942 158 T HN 0.088 nan 8.240 nan 0.000 0.439 159 V N 5.697 125.519 119.914 -0.154 0.000 2.444 159 V HA 0.769 4.865 4.120 -0.040 0.000 0.294 159 V C -0.792 175.081 176.094 -0.368 0.000 1.022 159 V CA -0.936 61.183 62.300 -0.302 0.000 0.850 159 V CB 0.823 32.414 31.823 -0.386 0.000 0.992 159 V HN 0.879 nan 8.190 nan 0.000 0.426 160 F N 3.074 122.735 119.950 -0.481 0.000 2.631 160 F HA 1.020 5.526 4.527 -0.035 0.000 0.308 160 F C -0.194 175.367 175.800 -0.398 0.000 1.097 160 F CA -0.290 57.344 58.000 -0.610 0.000 0.952 160 F CB 1.515 39.710 39.000 -1.341 0.000 1.307 160 F HN 0.628 nan 8.300 nan 0.000 0.450 161 A N 1.161 123.782 122.820 -0.332 0.000 3.077 161 A HA 0.879 5.175 4.320 -0.040 0.000 0.179 161 A C -0.938 176.270 177.584 -0.626 0.000 0.929 161 A CA 0.123 51.672 52.037 -0.813 0.000 1.294 161 A CB 0.618 18.774 19.000 -1.406 0.000 1.984 161 A HN 1.256 nan 8.150 nan 0.000 0.732 162 S N -1.649 113.578 115.700 -0.787 0.000 2.556 162 S HA 0.533 4.979 4.470 -0.040 0.000 0.271 162 S C -0.763 173.736 174.600 -0.167 0.000 1.135 162 S CA -0.482 57.539 58.200 -0.297 0.000 0.858 162 S CB 1.387 64.528 63.200 -0.099 0.000 1.114 162 S HN 0.550 nan 8.310 nan 0.000 0.468 163 L N 2.711 123.897 121.223 -0.062 0.000 2.558 163 L HA 0.307 4.623 4.340 -0.040 0.000 0.225 163 L C 1.176 178.053 176.870 0.012 0.000 1.128 163 L CA 0.975 55.800 54.840 -0.026 0.000 0.868 163 L CB -0.983 41.071 42.059 -0.009 0.000 1.006 163 L HN 0.716 nan 8.230 nan 0.000 0.454 164 T N 1.205 115.786 114.554 0.046 0.000 2.902 164 T HA 0.009 4.335 4.350 -0.040 0.000 0.301 164 T C 0.621 175.344 174.700 0.039 0.000 1.012 164 T CA 0.270 62.403 62.100 0.056 0.000 1.151 164 T CB 0.217 69.139 68.868 0.091 0.000 0.946 164 T HN 0.087 nan 8.240 nan 0.000 0.542 165 K N 2.959 123.353 120.400 -0.010 0.000 2.300 165 K HA 0.318 4.614 4.320 -0.040 0.000 0.264 165 K C -0.335 176.206 176.600 -0.098 0.000 1.083 165 K CA -0.547 55.698 56.287 -0.070 0.000 0.958 165 K CB 0.388 32.844 32.500 -0.073 0.000 1.318 165 K HN 0.598 nan 8.250 nan 0.000 0.448 166 c N 1.857 120.360 118.600 -0.162 0.000 2.662 166 c HA 0.045 4.591 4.570 -0.040 0.000 0.420 166 c C 1.345 175.311 174.090 -0.207 0.000 1.314 166 c CA -0.501 55.741 56.329 -0.145 0.000 1.963 166 c CB 0.318 42.733 42.510 -0.158 0.000 2.686 166 c HN 0.754 nan 8.230 nan 0.000 0.609 167 S N 1.832 117.500 115.700 -0.052 0.000 2.575 167 S HA 0.349 4.795 4.470 -0.040 0.000 0.295 167 S C 1.359 175.926 174.600 -0.055 0.000 1.267 167 S CA 1.059 59.240 58.200 -0.032 0.000 1.074 167 S CB -0.302 62.927 63.200 0.048 0.000 0.829 167 S HN 1.836 nan 8.310 nan 0.000 0.497 168 G N 3.467 112.184 108.800 -0.138 0.000 2.205 168 G HA2 -0.279 3.657 3.960 -0.040 0.000 0.261 168 G HA3 -0.279 3.657 3.960 -0.040 0.000 0.261 168 G C 0.864 175.422 174.900 -0.570 0.000 0.980 168 G CA 0.348 45.360 45.100 -0.147 0.000 0.632 168 G HN 1.508 nan 8.290 nan 0.000 0.533 169 A N 0.090 122.277 122.820 -1.054 0.000 2.208 169 A HA 0.553 4.849 4.320 -0.040 0.000 0.209 169 A C 2.671 179.840 177.584 -0.693 0.000 1.161 169 A CA 1.782 52.882 52.037 -1.562 0.000 0.782 169 A CB -0.609 17.270 19.000 -1.868 0.000 0.816 169 A HN 2.594 nan 8.150 nan 0.000 0.477 170 G N -0.021 108.523 108.800 -0.426 0.000 2.556 170 G HA2 -0.396 3.540 3.960 -0.040 0.000 0.283 170 G HA3 -0.396 3.540 3.960 -0.040 0.000 0.283 170 G C 0.487 175.253 174.900 -0.223 0.000 1.177 170 G CA 0.608 45.560 45.100 -0.246 0.000 0.978 170 G HN 0.437 nan 8.290 nan 0.000 0.554 171 D N 1.497 121.800 120.400 -0.161 0.000 2.328 171 D HA 0.500 5.116 4.640 -0.040 0.000 0.221 171 D C 1.168 177.386 176.300 -0.136 0.000 1.072 171 D CA 1.321 55.246 54.000 -0.126 0.000 0.850 171 D CB -0.277 40.477 40.800 -0.076 0.000 0.922 171 D HN 1.085 nan 8.370 nan 0.000 0.516 172 A N -0.276 122.425 122.820 -0.199 0.000 3.258 172 A HA 0.385 4.681 4.320 -0.040 0.000 0.318 172 A C 1.202 178.622 177.584 -0.273 0.000 0.990 172 A CA -0.465 51.469 52.037 -0.171 0.000 0.885 172 A CB 0.339 19.277 19.000 -0.104 0.000 1.090 172 A HN 0.014 nan 8.150 nan 0.000 0.479 173 S N 0.067 115.572 115.700 -0.324 0.000 2.406 173 S HA 0.219 4.665 4.470 -0.040 0.000 0.228 173 S C 0.128 174.242 174.600 -0.809 0.000 1.020 173 S CA 1.163 59.065 58.200 -0.497 0.000 0.965 173 S CB -0.184 62.813 63.200 -0.339 0.000 0.798 173 S HN 0.629 nan 8.310 nan 0.000 0.488 174 F N -0.455 119.426 119.950 -0.114 0.000 2.692 174 F HA 0.540 5.042 4.527 -0.042 0.000 0.320 174 F C 0.086 175.811 175.800 -0.124 0.000 1.123 174 F CA -1.332 56.586 58.000 -0.138 0.000 0.961 174 F CB 1.212 40.041 39.000 -0.286 0.000 1.383 174 F HN -0.139 nan 8.300 nan 0.000 0.483 175 D N -0.749 119.724 120.400 0.123 0.000 2.831 175 D HA 0.524 5.140 4.640 -0.040 0.000 0.240 175 D C -0.145 176.279 176.300 0.208 0.000 1.183 175 D CA -0.364 53.700 54.000 0.107 0.000 1.079 175 D CB 1.108 41.960 40.800 0.088 0.000 1.262 175 D HN 0.763 nan 8.370 nan 0.000 0.634 176 G N -1.711 107.207 108.800 0.197 0.000 2.491 176 G HA2 0.403 4.339 3.960 -0.040 0.000 0.242 176 G HA3 0.403 4.339 3.960 -0.040 0.000 0.242 176 G C 0.638 175.677 174.900 0.232 0.000 1.266 176 G CA 0.089 45.322 45.100 0.221 0.000 0.844 176 G HN 0.448 nan 8.290 nan 0.000 0.571 177 G N 0.453 109.294 108.800 0.069 0.000 2.610 177 G HA2 0.177 4.113 3.960 -0.040 0.000 0.215 177 G HA3 0.177 4.113 3.960 -0.040 0.000 0.215 177 G C 0.424 175.236 174.900 -0.148 0.000 1.243 177 G CA 0.046 44.936 45.100 -0.350 0.000 0.847 177 G HN 0.562 nan 8.290 nan 0.000 0.560 178 I N 1.791 122.325 120.570 -0.060 0.000 2.495 178 I HA 0.335 4.481 4.170 -0.040 0.000 0.277 178 I C -1.677 174.490 176.117 0.084 0.000 1.045 178 I CA -0.579 60.731 61.300 0.018 0.000 1.135 178 I CB 1.953 39.983 38.000 0.050 0.000 1.241 178 I HN -0.030 nan 8.210 nan 0.000 0.469 179 D N 7.661 128.106 120.400 0.076 0.000 2.252 179 D HA 0.708 5.324 4.640 -0.040 0.000 0.245 179 D C -0.369 175.992 176.300 0.102 0.000 1.009 179 D CA -0.269 53.792 54.000 0.101 0.000 0.870 179 D CB 2.108 42.961 40.800 0.090 0.000 1.251 179 D HN 0.412 nan 8.370 nan 0.000 0.460 180 M N -0.488 119.189 119.600 0.128 0.000 2.531 180 M HA 0.655 5.111 4.480 -0.040 0.000 0.286 180 M C -1.614 174.774 176.300 0.148 0.000 1.232 180 M CA -0.840 54.531 55.300 0.119 0.000 0.877 180 M CB 3.254 35.920 32.600 0.111 0.000 1.726 180 M HN 0.266 nan 8.290 nan 0.000 0.463 181 K N 0.428 120.911 120.400 0.138 0.000 2.579 181 K HA 0.544 4.840 4.320 -0.040 0.000 0.284 181 K C -1.119 175.576 176.600 0.158 0.000 0.990 181 K CA -1.031 55.369 56.287 0.189 0.000 0.880 181 K CB 1.664 34.303 32.500 0.231 0.000 1.488 181 K HN 0.820 nan 8.250 nan 0.000 0.425 182 K N -0.057 120.463 120.400 0.201 0.000 3.117 182 K HA -0.213 4.083 4.320 -0.040 0.000 0.269 182 K C 0.404 177.067 176.600 0.104 0.000 1.098 182 K CA 0.811 57.186 56.287 0.147 0.000 0.785 182 K CB -1.943 30.626 32.500 0.114 0.000 1.242 182 K HN 1.250 nan 8.250 nan 0.000 0.491 183 G N -0.975 107.890 108.800 0.109 0.000 2.131 183 G HA2 -0.273 3.663 3.960 -0.040 0.000 0.223 183 G HA3 -0.273 3.663 3.960 -0.040 0.000 0.223 183 G C 0.166 175.181 174.900 0.191 0.000 0.990 183 G CA -0.128 45.042 45.100 0.117 0.000 0.671 183 G HN 0.253 nan 8.290 nan 0.000 0.521 184 V N 1.899 121.903 119.914 0.150 0.000 2.617 184 V HA 0.456 4.552 4.120 -0.040 0.000 0.304 184 V C 0.751 176.941 176.094 0.161 0.000 1.040 184 V CA 1.040 63.415 62.300 0.124 0.000 1.149 184 V CB 0.119 31.987 31.823 0.075 0.000 0.914 184 V HN 0.823 nan 8.190 nan 0.000 0.487 185 H N 1.164 120.283 119.070 0.082 0.000 2.895 185 H HA 0.686 5.218 4.556 -0.042 0.000 0.373 185 H C -0.527 174.875 175.328 0.122 0.000 1.174 185 H CA -1.220 54.846 56.048 0.030 0.000 1.144 185 H CB 0.756 30.544 29.762 0.043 0.000 1.793 185 H HN 0.701 nan 8.280 nan 0.000 0.551 186 H N -0.588 118.544 119.070 0.103 0.000 3.006 186 H HA 0.030 4.562 4.556 -0.040 0.000 0.340 186 H C -1.466 173.923 175.328 0.103 0.000 1.118 186 H CA 0.781 56.907 56.048 0.131 0.000 1.110 186 H CB -1.372 28.495 29.762 0.176 0.000 1.608 186 H HN 0.572 nan 8.280 nan 0.000 0.395 187 V N 1.908 121.923 119.914 0.169 0.000 2.686 187 V HA 0.461 4.557 4.120 -0.040 0.000 0.306 187 V C 0.368 176.532 176.094 0.117 0.000 1.065 187 V CA -0.609 61.762 62.300 0.119 0.000 0.894 187 V CB 2.527 34.377 31.823 0.045 0.000 1.004 187 V HN 0.495 nan 8.190 nan 0.000 0.424 188 T N 3.769 118.416 114.554 0.155 0.000 2.770 188 T HA 0.524 4.850 4.350 -0.040 0.000 0.283 188 T C -0.432 174.375 174.700 0.179 0.000 0.988 188 T CA -0.299 61.907 62.100 0.177 0.000 0.957 188 T CB 1.416 70.421 68.868 0.228 0.000 0.930 188 T HN 0.367 nan 8.240 nan 0.000 0.443 189 V N 4.756 124.662 119.914 -0.013 0.000 2.293 189 V HA 0.545 4.641 4.120 -0.040 0.000 0.275 189 V C 0.025 176.061 176.094 -0.098 0.000 1.021 189 V CA -0.638 61.632 62.300 -0.050 0.000 0.815 189 V CB 0.591 32.342 31.823 -0.120 0.000 1.025 189 V HN 1.028 nan 8.190 nan 0.000 0.448 190 S N 2.810 118.426 115.700 -0.140 0.000 2.548 190 S HA 0.703 5.149 4.470 -0.040 0.000 0.286 190 S C -0.420 173.993 174.600 -0.311 0.000 1.098 190 S CA -0.698 57.267 58.200 -0.391 0.000 0.930 190 S CB 1.156 64.113 63.200 -0.405 0.000 1.070 190 S HN 0.658 nan 8.310 nan 0.000 0.480 191 Y N -0.728 119.277 120.300 -0.492 0.000 3.978 191 Y HA -0.227 4.298 4.550 -0.041 0.000 0.219 191 Y C 0.163 175.776 175.900 -0.478 0.000 1.153 191 Y CA 0.544 58.294 58.100 -0.584 0.000 1.718 191 Y CB -2.296 35.470 38.460 -1.156 0.000 1.541 191 Y HN 0.706 nan 8.280 nan 0.000 0.640 192 N N 0.180 118.727 118.700 -0.256 0.000 2.515 192 N HA 0.244 4.960 4.740 -0.040 0.000 0.279 192 N C -0.779 174.675 175.510 -0.094 0.000 1.164 192 N CA -0.385 52.577 53.050 -0.145 0.000 0.982 192 N CB 0.612 39.027 38.487 -0.120 0.000 1.170 192 N HN 0.160 nan 8.380 nan 0.000 0.474 193 Y N 1.585 121.805 120.300 -0.134 0.000 2.388 193 Y HA 0.414 4.941 4.550 -0.039 0.000 0.328 193 Y C -1.210 174.693 175.900 0.006 0.000 0.963 193 Y CA -1.241 56.814 58.100 -0.074 0.000 1.240 193 Y CB 0.390 38.859 38.460 0.016 0.000 1.118 193 Y HN 0.125 nan 8.280 nan 0.000 0.484 194 V N 9.149 129.139 119.914 0.127 0.000 2.378 194 V HA 0.433 4.529 4.120 -0.040 0.000 0.288 194 V C -0.989 175.166 176.094 0.101 0.000 1.016 194 V CA -0.774 61.517 62.300 -0.015 0.000 0.840 194 V CB 0.540 32.381 31.823 0.030 0.000 0.994 194 V HN 0.638 nan 8.190 nan 0.000 0.431 195 Y N 2.546 122.763 120.300 -0.139 0.000 2.615 195 Y HA 0.635 5.163 4.550 -0.037 0.000 0.341 195 Y C 0.109 176.029 175.900 0.034 0.000 1.089 195 Y CA -1.606 56.456 58.100 -0.063 0.000 1.049 195 Y CB 1.232 39.563 38.460 -0.216 0.000 1.296 195 Y HN 0.443 nan 8.280 nan 0.000 0.470 196 N N 0.432 119.229 118.700 0.163 0.000 2.714 196 N HA -0.289 4.427 4.740 -0.040 0.000 0.252 196 N C -1.872 173.616 175.510 -0.036 0.000 1.014 196 N CA 1.265 54.345 53.050 0.049 0.000 0.735 196 N CB -1.520 36.984 38.487 0.028 0.000 0.924 196 N HN 0.813 nan 8.380 nan 0.000 0.540 197 Y N -0.284 119.958 120.300 -0.096 0.000 2.386 197 Y HA 0.233 4.755 4.550 -0.046 0.000 0.334 197 Y C 1.168 177.037 175.900 -0.051 0.000 1.002 197 Y CA -0.697 57.334 58.100 -0.116 0.000 1.068 197 Y CB 1.419 39.805 38.460 -0.122 0.000 1.203 197 Y HN 0.080 nan 8.280 nan 0.000 0.443 198 Q N 3.058 122.762 119.800 -0.161 0.000 1.994 198 Q HA 0.004 4.320 4.340 -0.040 0.000 0.198 198 Q C -0.367 175.673 176.000 0.066 0.000 0.976 198 Q CA 1.298 57.080 55.803 -0.035 0.000 0.828 198 Q CB 0.276 28.974 28.738 -0.067 0.000 0.894 198 Q HN 0.558 nan 8.270 nan 0.000 0.432 199 K N 0.555 121.035 120.400 0.135 0.000 2.473 199 K HA 0.217 4.513 4.320 -0.040 0.000 0.246 199 K C 0.413 177.175 176.600 0.270 0.000 1.011 199 K CA -0.412 55.973 56.287 0.162 0.000 0.984 199 K CB 1.942 34.505 32.500 0.105 0.000 1.250 199 K HN -0.009 nan 8.250 nan 0.000 0.454 200 V N 1.294 121.286 119.914 0.130 0.000 2.255 200 V HA -0.041 4.055 4.120 -0.040 0.000 0.243 200 V C 0.575 176.646 176.094 -0.038 0.000 1.038 200 V CA 1.306 63.608 62.300 0.003 0.000 1.008 200 V CB -0.020 31.733 31.823 -0.116 0.000 0.645 200 V HN 0.761 nan 8.190 nan 0.000 0.449 201 A N 0.049 122.849 122.820 -0.033 0.000 2.497 201 A HA 0.655 4.951 4.320 -0.040 0.000 0.280 201 A C -1.358 176.251 177.584 0.041 0.000 1.065 201 A CA -0.339 51.708 52.037 0.017 0.000 0.781 201 A CB 1.181 20.184 19.000 0.006 0.000 1.289 201 A HN 0.199 nan 8.150 nan 0.000 0.415 202 L N 2.034 123.314 121.223 0.094 0.000 2.325 202 L HA 0.679 4.995 4.340 -0.040 0.000 0.279 202 L C -0.245 176.722 176.870 0.161 0.000 1.054 202 L CA -0.062 54.845 54.840 0.113 0.000 0.804 202 L CB 1.253 43.384 42.059 0.121 0.000 1.200 202 L HN 0.672 nan 8.230 nan 0.000 0.436 203 N N 3.444 122.245 118.700 0.168 0.000 2.675 203 N HA 0.502 5.218 4.740 -0.040 0.000 0.254 203 N C -0.948 174.685 175.510 0.204 0.000 1.224 203 N CA 0.378 53.553 53.050 0.208 0.000 0.777 203 N CB 1.139 39.785 38.487 0.266 0.000 1.256 203 N HN 0.928 nan 8.380 nan 0.000 0.531 204 G N 2.794 111.727 108.800 0.222 0.000 3.434 204 G HA2 -0.238 3.698 3.960 -0.040 0.000 0.686 204 G HA3 -0.238 3.698 3.960 -0.040 0.000 0.686 204 G C -0.008 175.019 174.900 0.212 0.000 1.099 204 G CA -0.154 45.095 45.100 0.247 0.000 0.931 204 G HN 0.578 nan 8.290 nan 0.000 0.520 205 Y N 1.143 121.522 120.300 0.132 0.000 2.510 205 Y HA 0.598 5.163 4.550 0.026 0.000 0.273 205 Y C 1.079 177.035 175.900 0.092 0.000 1.119 205 Y CA 0.724 58.882 58.100 0.096 0.000 1.286 205 Y CB 0.303 38.809 38.460 0.077 0.000 1.061 205 Y HN 1.557 nan 8.280 nan 0.000 0.542 206 S N -1.375 114.026 115.700 -0.497 0.000 2.615 206 S HA 0.210 4.656 4.470 -0.040 0.000 0.268 206 S C -0.664 173.837 174.600 -0.164 0.000 1.146 206 S CA -0.533 57.446 58.200 -0.369 0.000 0.818 206 S CB 0.704 63.575 63.200 -0.549 0.000 1.111 206 S HN 0.082 nan 8.310 nan 0.000 0.465 207 D N 1.501 121.858 120.400 -0.072 0.000 2.378 207 D HA 0.039 4.655 4.640 -0.040 0.000 0.222 207 D C 1.697 178.100 176.300 0.171 0.000 0.980 207 D CA 1.487 55.511 54.000 0.041 0.000 0.907 207 D CB -0.163 40.627 40.800 -0.018 0.000 0.899 207 D HN 0.616 nan 8.370 nan 0.000 0.527 208 S N -0.590 115.117 115.700 0.012 0.000 2.556 208 S HA -0.037 4.409 4.470 -0.040 0.000 0.216 208 S C 0.866 175.419 174.600 -0.077 0.000 0.970 208 S CA -0.413 57.784 58.200 -0.004 0.000 0.912 208 S CB 0.278 63.461 63.200 -0.027 0.000 0.790 208 S HN -0.143 nan 8.310 nan 0.000 0.504 209 D N 3.359 123.688 120.400 -0.117 0.000 2.885 209 D HA 0.107 4.723 4.640 -0.040 0.000 0.234 209 D C 1.518 177.540 176.300 -0.463 0.000 1.129 209 D CA 0.396 54.306 54.000 -0.149 0.000 0.991 209 D CB -0.012 40.725 40.800 -0.105 0.000 1.137 209 D HN 0.496 nan 8.370 nan 0.000 0.459 210 T N -1.913 112.301 114.554 -0.566 0.000 2.929 210 T HA -0.141 4.185 4.350 -0.040 0.000 0.271 210 T C 1.702 176.065 174.700 -0.562 0.000 1.085 210 T CA 0.646 62.216 62.100 -0.884 0.000 1.125 210 T CB -0.079 68.534 68.868 -0.425 0.000 0.874 210 T HN 0.171 nan 8.240 nan 0.000 0.494 211 K N 1.193 121.422 120.400 -0.286 0.000 2.281 211 K HA -0.047 4.249 4.320 -0.040 0.000 0.203 211 K C 2.073 178.599 176.600 -0.123 0.000 1.046 211 K CA 0.875 57.076 56.287 -0.144 0.000 0.938 211 K CB -0.319 32.157 32.500 -0.040 0.000 0.737 211 K HN 0.492 nan 8.250 nan 0.000 0.458 212 N N 1.163 119.756 118.700 -0.179 0.000 2.521 212 N HA -0.074 4.642 4.740 -0.040 0.000 0.188 212 N C 1.342 176.872 175.510 0.033 0.000 1.146 212 N CA 0.451 53.495 53.050 -0.010 0.000 0.893 212 N CB 0.208 38.780 38.487 0.142 0.000 0.975 212 N HN 0.170 nan 8.380 nan 0.000 0.451 213 S N -0.356 115.286 115.700 -0.096 0.000 2.447 213 S HA -0.038 4.408 4.470 -0.040 0.000 0.233 213 S C 1.939 176.542 174.600 0.006 0.000 1.006 213 S CA 0.739 58.951 58.200 0.020 0.000 0.957 213 S CB -0.047 63.133 63.200 -0.032 0.000 0.773 213 S HN 0.300 nan 8.310 nan 0.000 0.507 214 A N 1.543 124.348 122.820 -0.025 0.000 2.119 214 A HA 0.620 4.916 4.320 -0.040 0.000 0.216 214 A C 1.356 178.920 177.584 -0.033 0.000 1.152 214 A CA 0.485 52.491 52.037 -0.050 0.000 0.708 214 A CB -1.053 17.901 19.000 -0.077 0.000 0.805 214 A HN 0.873 nan 8.150 nan 0.000 0.460 215 A N 0.855 123.690 122.820 0.026 0.000 2.546 215 A HA 0.421 4.717 4.320 -0.040 0.000 0.243 215 A C 0.208 177.730 177.584 -0.103 0.000 1.063 215 A CA 0.188 52.242 52.037 0.027 0.000 0.757 215 A CB 0.027 19.088 19.000 0.102 0.000 0.991 215 A HN 0.330 nan 8.150 nan 0.000 0.503 216 R N 2.347 122.687 120.500 -0.267 0.000 2.507 216 R HA 0.441 4.757 4.340 -0.040 0.000 0.298 216 R C -1.381 174.672 176.300 -0.412 0.000 1.087 216 R CA -0.233 55.455 56.100 -0.686 0.000 0.917 216 R CB 1.382 30.841 30.300 -1.402 0.000 1.173 216 R HN 0.715 nan 8.270 nan 0.000 0.472 217 T N 1.129 115.683 114.554 -0.001 0.000 2.848 217 T HA 0.390 4.716 4.350 -0.040 0.000 0.285 217 T C -0.199 174.736 174.700 0.391 0.000 0.995 217 T CA -0.500 61.689 62.100 0.149 0.000 0.970 217 T CB 2.146 71.010 68.868 -0.006 0.000 0.976 217 T HN 0.212 nan 8.240 nan 0.000 0.441 218 T N 3.419 118.140 114.554 0.278 0.000 2.756 218 T HA 0.430 4.756 4.350 -0.040 0.000 0.290 218 T C -0.978 173.750 174.700 0.047 0.000 0.985 218 T CA -0.424 61.833 62.100 0.261 0.000 0.955 218 T CB 0.046 69.032 68.868 0.197 0.000 0.930 218 T HN 0.426 nan 8.240 nan 0.000 0.451 219 Y N 3.924 124.327 120.300 0.172 0.000 2.369 219 Y HA 0.480 5.004 4.550 -0.044 0.000 0.337 219 Y C 0.710 176.549 175.900 -0.102 0.000 0.961 219 Y CA -0.926 57.218 58.100 0.073 0.000 1.186 219 Y CB 0.549 39.099 38.460 0.150 0.000 1.139 219 Y HN 0.804 nan 8.280 nan 0.000 0.494 220 H N -1.883 117.035 119.070 -0.254 0.000 2.961 220 H HA 0.472 5.004 4.556 -0.040 0.000 0.371 220 H C -0.598 174.377 175.328 -0.587 0.000 1.190 220 H CA -1.577 54.071 56.048 -0.665 0.000 1.138 220 H CB 0.877 29.812 29.762 -1.378 0.000 1.816 220 H HN 0.655 nan 8.280 nan 0.000 0.551 221 H N -0.960 117.716 119.070 -0.657 0.000 2.822 221 H HA -0.225 4.306 4.556 -0.041 0.000 0.295 221 H C -0.734 174.142 175.328 -0.753 0.000 1.151 221 H CA 1.060 56.636 56.048 -0.786 0.000 1.151 221 H CB -1.741 27.179 29.762 -1.404 0.000 1.343 221 H HN 0.784 nan 8.280 nan 0.000 0.382 222 N N 0.643 118.974 118.700 -0.616 0.000 2.513 222 N HA 0.283 4.999 4.740 -0.040 0.000 0.274 222 N C 0.235 175.211 175.510 -0.889 0.000 1.189 222 N CA -0.620 51.966 53.050 -0.773 0.000 0.975 222 N CB 0.910 38.791 38.487 -1.010 0.000 1.157 222 N HN 0.234 nan 8.380 nan 0.000 0.465 223 R N 1.835 121.878 120.500 -0.762 0.000 2.288 223 R HA 0.321 4.637 4.340 -0.040 0.000 0.326 223 R C -1.526 174.490 176.300 -0.473 0.000 0.959 223 R CA -0.469 55.331 56.100 -0.500 0.000 0.834 223 R CB 0.250 30.363 30.300 -0.311 0.000 1.157 223 R HN 0.435 nan 8.270 nan 0.000 0.470 224 F N 2.844 122.656 119.950 -0.230 0.000 2.347 224 F HA 0.387 4.890 4.527 -0.040 0.000 0.366 224 F C -0.007 175.726 175.800 -0.113 0.000 1.107 224 F CA -0.716 57.175 58.000 -0.182 0.000 1.058 224 F CB 1.661 40.435 39.000 -0.376 0.000 1.236 224 F HN 0.451 nan 8.300 nan 0.000 0.456 225 E N 2.001 122.331 120.200 0.215 0.000 2.275 225 E HA 0.399 4.725 4.350 -0.040 0.000 0.270 225 E C -0.908 175.804 176.600 0.186 0.000 0.882 225 E CA -0.805 55.690 56.400 0.158 0.000 0.758 225 E CB 0.919 30.730 29.700 0.185 0.000 1.195 225 E HN 0.632 nan 8.360 nan 0.000 0.419 226 N N 0.932 119.706 118.700 0.123 0.000 2.671 226 N HA -0.198 4.518 4.740 -0.040 0.000 0.261 226 N C -0.917 174.662 175.510 0.116 0.000 1.053 226 N CA 0.943 54.060 53.050 0.110 0.000 0.732 226 N CB -1.055 37.503 38.487 0.119 0.000 0.887 226 N HN 0.271 nan 8.380 nan 0.000 0.546 227 V N -3.895 116.080 119.914 0.103 0.000 3.102 227 V HA 0.506 4.602 4.120 -0.040 0.000 0.312 227 V C 0.788 176.916 176.094 0.056 0.000 1.135 227 V CA -0.713 61.646 62.300 0.098 0.000 1.022 227 V CB 2.403 34.300 31.823 0.122 0.000 1.056 227 V HN 0.142 nan 8.190 nan 0.000 0.436 228 E N 1.012 121.237 120.200 0.042 0.000 2.110 228 E HA 0.248 4.574 4.350 -0.040 0.000 0.193 228 E C 0.650 177.250 176.600 -0.001 0.000 0.950 228 E CA 1.210 57.618 56.400 0.013 0.000 0.840 228 E CB 0.703 30.404 29.700 0.003 0.000 0.809 228 E HN 0.981 nan 8.360 nan 0.000 0.465 229 S N -1.171 114.529 115.700 0.000 0.000 2.703 229 S HA 0.424 4.870 4.470 -0.040 0.000 0.273 229 S C -1.172 173.409 174.600 -0.032 0.000 1.178 229 S CA -0.957 57.230 58.200 -0.022 0.000 0.838 229 S CB 1.466 64.652 63.200 -0.023 0.000 1.178 229 S HN 0.208 nan 8.310 nan 0.000 0.494 230 R N -0.466 120.005 120.500 -0.049 0.000 3.076 230 R HA -0.077 4.239 4.340 -0.040 0.000 0.261 230 R C -0.775 175.432 176.300 -0.155 0.000 0.930 230 R CA 0.683 56.744 56.100 -0.065 0.000 0.649 230 R CB -2.486 27.804 30.300 -0.017 0.000 1.350 230 R HN 0.759 nan 8.270 nan 0.000 0.453 231 V N -0.401 119.395 119.914 -0.197 0.000 2.666 231 V HA 0.232 4.328 4.120 -0.040 0.000 0.306 231 V C -1.640 174.257 176.094 -0.329 0.000 1.156 231 V CA -1.010 61.055 62.300 -0.391 0.000 1.274 231 V CB 0.628 32.267 31.823 -0.306 0.000 1.536 231 V HN 0.262 nan 8.190 nan 0.000 0.640 232 P HA 0.381 nan 4.420 nan 0.000 0.285 232 P C -0.572 176.650 177.300 -0.130 0.000 1.280 232 P CA -0.770 62.143 63.100 -0.310 0.000 0.862 232 P CB 2.449 33.846 31.700 -0.504 0.000 1.153 233 L N 1.378 122.565 121.223 -0.060 0.000 2.295 233 L HA 0.263 4.579 4.340 -0.040 0.000 0.288 233 L C 0.222 177.114 176.870 0.037 0.000 1.079 233 L CA -0.299 54.537 54.840 -0.007 0.000 0.830 233 L CB -0.031 42.034 42.059 0.009 0.000 1.200 233 L HN 0.397 nan 8.230 nan 0.000 0.438 234 Q N 6.026 125.855 119.800 0.048 0.000 2.325 234 Q HA 0.409 4.725 4.340 -0.040 0.000 0.262 234 Q C -1.135 174.895 176.000 0.051 0.000 0.968 234 Q CA -0.709 55.153 55.803 0.097 0.000 0.877 234 Q CB 1.143 29.966 28.738 0.141 0.000 1.253 234 Q HN 0.632 nan 8.270 nan 0.000 0.448 235 R N 3.664 124.205 120.500 0.069 0.000 2.437 235 R HA 0.458 4.774 4.340 -0.040 0.000 0.310 235 R C -0.890 175.483 176.300 0.121 0.000 0.955 235 R CA -0.398 55.670 56.100 -0.054 0.000 0.851 235 R CB 0.916 31.196 30.300 -0.033 0.000 1.161 235 R HN 0.661 nan 8.270 nan 0.000 0.446 236 F N 0.532 120.515 119.950 0.055 0.000 2.183 236 F HA -0.258 4.242 4.527 -0.044 0.000 0.318 236 F C 1.210 177.055 175.800 0.075 0.000 0.130 236 F CA 1.500 59.533 58.000 0.055 0.000 0.912 236 F CB -1.338 37.684 39.000 0.037 0.000 4.134 236 F HN 0.890 nan 8.300 nan 0.000 0.138 237 G N -0.545 108.425 108.800 0.283 0.000 2.752 237 G HA2 -0.036 3.900 3.960 -0.040 0.000 0.234 237 G HA3 -0.036 3.900 3.960 -0.040 0.000 0.234 237 G C -1.381 173.609 174.900 0.150 0.000 1.367 237 G CA -0.428 44.770 45.100 0.163 0.000 0.879 237 G HN 1.135 nan 8.290 nan 0.000 0.563 238 L N 0.531 121.831 121.223 0.128 0.000 2.362 238 L HA 0.757 5.073 4.340 -0.040 0.000 0.271 238 L C 0.558 177.650 176.870 0.369 0.000 1.002 238 L CA -0.259 54.726 54.840 0.241 0.000 0.818 238 L CB 2.305 44.465 42.059 0.170 0.000 1.298 238 L HN 1.195 nan 8.230 nan 0.000 0.420 239 S N -0.157 115.880 115.700 0.561 0.000 2.595 239 S HA 0.498 4.944 4.470 -0.040 0.000 0.281 239 S C -1.281 173.695 174.600 0.627 0.000 1.117 239 S CA -0.754 57.801 58.200 0.592 0.000 0.873 239 S CB 1.954 65.476 63.200 0.538 0.000 1.108 239 S HN 0.761 nan 8.310 nan 0.000 0.477 240 H N 1.015 120.357 119.070 0.452 0.000 2.800 240 H HA 0.554 5.085 4.556 -0.040 0.000 0.322 240 H C -1.466 174.104 175.328 0.403 0.000 0.979 240 H CA -0.893 55.319 56.048 0.275 0.000 1.277 240 H CB 0.637 30.473 29.762 0.123 0.000 1.484 240 H HN 0.604 nan 8.280 nan 0.000 0.512 241 I N 7.624 128.423 120.570 0.382 0.000 2.371 241 I HA 0.164 4.310 4.170 -0.040 0.000 0.282 241 I C -1.176 175.088 176.117 0.244 0.000 1.031 241 I CA -0.723 60.765 61.300 0.313 0.000 1.180 241 I CB 0.361 38.567 38.000 0.343 0.000 1.336 241 I HN 0.465 nan 8.210 nan 0.000 0.467 242 Y N 4.468 124.732 120.300 -0.060 0.000 2.524 242 Y HA 0.515 5.042 4.550 -0.040 0.000 0.347 242 Y C 0.314 176.142 175.900 -0.121 0.000 1.005 242 Y CA -1.397 56.650 58.100 -0.090 0.000 1.025 242 Y CB 1.106 39.414 38.460 -0.252 0.000 1.275 242 Y HN 0.451 nan 8.280 nan 0.000 0.460 243 N N 1.035 119.703 118.700 -0.052 0.000 2.714 243 N HA -0.240 4.476 4.740 -0.040 0.000 0.250 243 N C -1.340 173.929 175.510 -0.402 0.000 1.117 243 N CA 1.083 53.944 53.050 -0.315 0.000 0.719 243 N CB -1.233 36.781 38.487 -0.789 0.000 1.081 243 N HN 0.807 nan 8.380 nan 0.000 0.557 244 N N 0.305 118.886 118.700 -0.199 0.000 2.509 244 N HA 0.200 4.916 4.740 -0.040 0.000 0.287 244 N C -0.465 174.975 175.510 -0.117 0.000 1.121 244 N CA -0.189 52.714 53.050 -0.246 0.000 0.977 244 N CB 0.980 39.355 38.487 -0.187 0.000 1.167 244 N HN 0.163 nan 8.380 nan 0.000 0.476 245 Y N 1.730 121.796 120.300 -0.390 0.000 2.328 245 Y HA 0.463 4.989 4.550 -0.039 0.000 0.337 245 Y C -1.493 174.271 175.900 -0.227 0.000 0.966 245 Y CA -1.162 56.814 58.100 -0.206 0.000 1.136 245 Y CB 0.361 38.662 38.460 -0.265 0.000 1.170 245 Y HN 0.344 nan 8.280 nan 0.000 0.470 246 F N 5.708 125.406 119.950 -0.421 0.000 2.482 246 F HA 0.447 4.950 4.527 -0.041 0.000 0.331 246 F C -0.047 175.470 175.800 -0.472 0.000 1.115 246 F CA -0.677 57.155 58.000 -0.280 0.000 0.955 246 F CB 1.590 40.603 39.000 0.022 0.000 1.136 246 F HN 0.576 nan 8.300 nan 0.000 0.452 247 N N 2.264 120.825 118.700 -0.232 0.000 2.406 247 N HA 0.205 4.921 4.740 -0.040 0.000 0.283 247 N C -1.543 173.966 175.510 -0.002 0.000 1.074 247 N CA -0.633 52.332 53.050 -0.141 0.000 0.916 247 N CB 1.186 39.510 38.487 -0.271 0.000 1.639 247 N HN 0.836 nan 8.380 nan 0.000 0.485 248 N N 0.821 119.546 118.700 0.042 0.000 2.671 248 N HA -0.165 4.551 4.740 -0.040 0.000 0.261 248 N C -1.519 174.023 175.510 0.054 0.000 1.053 248 N CA 0.270 53.348 53.050 0.046 0.000 0.732 248 N CB -0.511 38.005 38.487 0.048 0.000 0.887 248 N HN 0.167 nan 8.380 nan 0.000 0.546 249 V N 0.856 120.803 119.914 0.055 0.000 2.328 249 V HA 0.285 4.381 4.120 -0.040 0.000 0.278 249 V C 1.485 177.578 176.094 -0.000 0.000 1.021 249 V CA 0.114 62.445 62.300 0.051 0.000 0.838 249 V CB 1.356 33.239 31.823 0.100 0.000 0.999 249 V HN 0.574 nan 8.190 nan 0.000 0.447 250 T N -0.414 114.137 114.554 -0.005 0.000 3.037 250 T HA -0.008 4.318 4.350 -0.040 0.000 0.251 250 T C 1.252 175.926 174.700 -0.042 0.000 1.079 250 T CA 0.904 62.991 62.100 -0.022 0.000 1.067 250 T CB 0.386 69.249 68.868 -0.008 0.000 0.948 250 T HN 0.534 nan 8.240 nan 0.000 0.496 251 T N 1.705 116.233 114.554 -0.044 0.000 3.151 251 T HA 0.372 4.698 4.350 -0.040 0.000 0.239 251 T C 0.395 175.048 174.700 -0.077 0.000 0.979 251 T CA 0.518 62.586 62.100 -0.054 0.000 1.194 251 T CB 0.333 69.178 68.868 -0.039 0.000 0.982 251 T HN 0.638 nan 8.240 nan 0.000 0.428 252 S N -0.525 115.128 115.700 -0.078 0.000 2.552 252 S HA 0.690 5.136 4.470 -0.040 0.000 0.272 252 S C 0.112 174.653 174.600 -0.099 0.000 1.150 252 S CA -0.458 57.677 58.200 -0.108 0.000 0.849 252 S CB 1.446 64.596 63.200 -0.083 0.000 1.113 252 S HN 0.332 nan 8.310 nan 0.000 0.458 253 G N 0.815 109.527 108.800 -0.146 0.000 2.992 253 G HA2 0.494 4.430 3.960 -0.040 0.000 0.201 253 G HA3 0.494 4.430 3.960 -0.040 0.000 0.201 253 G C -0.180 174.656 174.900 -0.107 0.000 2.057 253 G CA -0.850 44.184 45.100 -0.110 0.000 0.800 253 G HN 0.789 nan 8.290 nan 0.000 0.700 254 I N 2.110 122.590 120.570 -0.149 0.000 2.436 254 I HA 0.136 4.282 4.170 -0.040 0.000 0.289 254 I C -0.490 175.561 176.117 -0.109 0.000 1.083 254 I CA -0.165 61.073 61.300 -0.104 0.000 1.372 254 I CB 0.668 38.625 38.000 -0.072 0.000 1.408 254 I HN 0.113 nan 8.210 nan 0.000 0.516 255 N N 7.033 125.705 118.700 -0.048 0.000 2.564 255 N HA 0.326 5.042 4.740 -0.040 0.000 0.248 255 N C -1.198 174.341 175.510 0.048 0.000 0.986 255 N CA -0.376 52.671 53.050 -0.005 0.000 0.921 255 N CB 1.323 39.799 38.487 -0.019 0.000 1.136 255 N HN 0.215 nan 8.380 nan 0.000 0.509 256 V N 4.263 124.256 119.914 0.132 0.000 2.370 256 V HA 0.588 4.684 4.120 -0.040 0.000 0.279 256 V C 0.371 176.485 176.094 0.034 0.000 1.029 256 V CA -0.546 61.839 62.300 0.141 0.000 0.870 256 V CB 0.902 32.900 31.823 0.291 0.000 0.984 256 V HN 0.522 nan 8.190 nan 0.000 0.451 257 R N 3.320 123.788 120.500 -0.054 0.000 2.855 257 R HA 0.686 5.002 4.340 -0.040 0.000 0.266 257 R C -0.388 175.739 176.300 -0.289 0.000 1.034 257 R CA -1.110 54.894 56.100 -0.159 0.000 0.944 257 R CB 1.083 31.302 30.300 -0.136 0.000 1.219 257 R HN 0.452 nan 8.270 nan 0.000 0.474 258 M N 0.789 120.169 119.600 -0.366 0.000 2.249 258 M HA -0.202 4.254 4.480 -0.040 0.000 0.198 258 M C 0.635 176.684 176.300 -0.418 0.000 0.394 258 M CA 1.520 56.472 55.300 -0.579 0.000 0.427 258 M CB -2.480 29.337 32.600 -1.305 0.000 1.307 258 M HN 1.190 nan 8.290 nan 0.000 0.924 259 G N -1.415 107.292 108.800 -0.154 0.000 2.189 259 G HA2 -0.195 3.741 3.960 -0.040 0.000 0.267 259 G HA3 -0.195 3.741 3.960 -0.040 0.000 0.267 259 G C 0.608 175.580 174.900 0.120 0.000 0.975 259 G CA 0.741 45.889 45.100 0.080 0.000 0.644 259 G HN 1.393 nan 8.290 nan 0.000 0.537 260 G N -0.416 108.402 108.800 0.030 0.000 2.484 260 G HA2 0.452 4.388 3.960 -0.040 0.000 0.235 260 G HA3 0.452 4.388 3.960 -0.040 0.000 0.235 260 G C -0.025 174.984 174.900 0.183 0.000 1.282 260 G CA 0.154 45.322 45.100 0.113 0.000 0.857 260 G HN 0.820 nan 8.290 nan 0.000 0.571 261 I N 0.836 121.535 120.570 0.216 0.000 2.498 261 I HA 0.534 4.680 4.170 -0.040 0.000 0.290 261 I C 0.125 176.483 176.117 0.402 0.000 1.032 261 I CA -0.827 60.639 61.300 0.277 0.000 1.073 261 I CB 2.314 40.412 38.000 0.164 0.000 1.251 261 I HN 0.579 nan 8.210 nan 0.000 0.426 262 A N 5.774 128.867 122.820 0.455 0.000 2.319 262 A HA 0.487 4.783 4.320 -0.040 0.000 0.310 262 A C -0.569 177.307 177.584 0.486 0.000 1.152 262 A CA -0.689 51.639 52.037 0.485 0.000 0.783 262 A CB 1.078 20.322 19.000 0.407 0.000 1.184 262 A HN 0.717 nan 8.150 nan 0.000 0.474 263 K N 3.734 124.379 120.400 0.408 0.000 2.292 263 K HA 0.459 4.755 4.320 -0.040 0.000 0.290 263 K C -1.139 175.678 176.600 0.362 0.000 1.083 263 K CA -0.054 56.380 56.287 0.245 0.000 0.918 263 K CB 0.062 32.401 32.500 -0.268 0.000 1.089 263 K HN 0.671 nan 8.250 nan 0.000 0.473 264 I N 4.556 125.342 120.570 0.359 0.000 2.359 264 I HA 0.205 4.351 4.170 -0.040 0.000 0.284 264 I C -0.382 175.952 176.117 0.361 0.000 1.018 264 I CA -0.455 61.068 61.300 0.372 0.000 1.173 264 I CB 1.298 39.507 38.000 0.349 0.000 1.326 264 I HN 0.644 nan 8.210 nan 0.000 0.462 265 E N 4.619 125.036 120.200 0.362 0.000 2.256 265 E HA 0.340 4.666 4.350 -0.040 0.000 0.268 265 E C -0.258 176.525 176.600 0.304 0.000 0.877 265 E CA -0.517 56.078 56.400 0.325 0.000 0.757 265 E CB 1.575 31.483 29.700 0.346 0.000 1.183 265 E HN 0.530 nan 8.360 nan 0.000 0.418 266 S N 2.052 117.903 115.700 0.252 0.000 3.581 266 S HA -0.231 4.215 4.470 -0.040 0.000 0.354 266 S C -0.339 174.370 174.600 0.181 0.000 1.059 266 S CA 1.181 59.508 58.200 0.211 0.000 1.060 266 S CB -1.663 61.663 63.200 0.210 0.000 0.908 266 S HN 0.711 nan 8.310 nan 0.000 0.475 267 N N -0.249 118.555 118.700 0.172 0.000 2.379 267 N HA 0.585 5.301 4.740 -0.040 0.000 0.260 267 N C -0.408 175.127 175.510 0.043 0.000 1.254 267 N CA -0.414 52.660 53.050 0.041 0.000 0.958 267 N CB 0.422 38.822 38.487 -0.145 0.000 1.208 267 N HN 0.378 nan 8.380 nan 0.000 0.532 268 Y N 0.654 120.884 120.300 -0.118 0.000 2.332 268 Y HA 0.433 4.959 4.550 -0.041 0.000 0.326 268 Y C -1.555 174.373 175.900 0.045 0.000 0.978 268 Y CA -0.834 57.317 58.100 0.084 0.000 1.205 268 Y CB 0.392 38.926 38.460 0.123 0.000 1.131 268 Y HN 0.379 nan 8.280 nan 0.000 0.462 269 F N 4.941 125.084 119.950 0.321 0.000 2.436 269 F HA 0.474 4.976 4.527 -0.041 0.000 0.340 269 F C -0.287 175.640 175.800 0.213 0.000 1.113 269 F CA -0.531 57.605 58.000 0.228 0.000 1.022 269 F CB 1.589 40.607 39.000 0.031 0.000 1.128 269 F HN 0.491 nan 8.300 nan 0.000 0.466 270 E N 0.449 120.894 120.200 0.408 0.000 2.407 270 E HA 0.367 4.693 4.350 -0.040 0.000 0.279 270 E C -1.211 175.498 176.600 0.181 0.000 1.012 270 E CA -1.341 55.231 56.400 0.286 0.000 0.800 270 E CB 1.215 31.145 29.700 0.382 0.000 1.276 270 E HN 0.631 nan 8.360 nan 0.000 0.452 271 N N 0.142 118.912 118.700 0.116 0.000 2.686 271 N HA -0.229 4.487 4.740 -0.040 0.000 0.261 271 N C -1.142 174.389 175.510 0.035 0.000 1.001 271 N CA 1.023 54.111 53.050 0.063 0.000 0.764 271 N CB -1.125 37.407 38.487 0.074 0.000 0.898 271 N HN 0.567 nan 8.380 nan 0.000 0.544 272 I N -0.618 119.946 120.570 -0.010 0.000 2.569 272 I HA 0.296 4.442 4.170 -0.040 0.000 0.290 272 I C -0.681 175.304 176.117 -0.219 0.000 1.088 272 I CA -0.928 60.335 61.300 -0.061 0.000 1.047 272 I CB 1.353 39.360 38.000 0.012 0.000 1.237 272 I HN 0.002 nan 8.210 nan 0.000 0.421 273 K N 5.696 125.963 120.400 -0.222 0.000 2.130 273 K HA 0.402 4.698 4.320 -0.040 0.000 0.268 273 K C -0.068 176.277 176.600 -0.426 0.000 0.983 273 K CA -0.213 55.882 56.287 -0.321 0.000 0.893 273 K CB 0.722 33.115 32.500 -0.179 0.000 1.066 273 K HN 0.780 nan 8.250 nan 0.000 0.450 274 N N 3.566 121.865 118.700 -0.667 0.000 2.686 274 N HA -0.166 4.550 4.740 -0.040 0.000 0.261 274 N C -2.171 172.960 175.510 -0.632 0.000 1.001 274 N CA -0.028 52.651 53.050 -0.618 0.000 0.764 274 N CB -0.387 38.003 38.487 -0.162 0.000 0.898 274 N HN 0.569 nan 8.380 nan 0.000 0.544 275 P HA -0.120 nan 4.420 nan 0.000 0.216 275 P C 0.108 177.002 177.300 -0.675 0.000 1.150 275 P CA 1.232 63.899 63.100 -0.721 0.000 0.837 275 P CB 0.467 31.644 31.700 -0.872 0.000 0.786 276 V N -0.602 118.887 119.914 -0.708 0.000 2.447 276 V HA 0.461 4.557 4.120 -0.040 0.000 0.292 276 V C -0.099 175.582 176.094 -0.689 0.000 1.021 276 V CA -0.265 61.567 62.300 -0.779 0.000 0.850 276 V CB 1.602 32.746 31.823 -1.131 0.000 1.005 276 V HN 0.046 nan 8.190 nan 0.000 0.426 277 T N 2.561 116.814 114.554 -0.503 0.000 2.816 277 T HA 0.665 4.991 4.350 -0.040 0.000 0.299 277 T C -1.371 173.424 174.700 0.159 0.000 1.230 277 T CA -0.356 61.667 62.100 -0.128 0.000 1.007 277 T CB 2.117 71.001 68.868 0.026 0.000 1.289 277 T HN 0.660 nan 8.240 nan 0.000 0.508 278 S N 1.344 117.232 115.700 0.313 0.000 2.733 278 S HA 0.732 5.178 4.470 -0.040 0.000 0.294 278 S C -1.127 173.554 174.600 0.134 0.000 1.149 278 S CA -0.762 57.561 58.200 0.205 0.000 1.034 278 S CB 0.181 63.457 63.200 0.128 0.000 1.015 278 S HN 0.904 nan 8.310 nan 0.000 0.486 279 R N 2.821 123.365 120.500 0.074 0.000 2.680 279 R HA 0.586 4.902 4.340 -0.040 0.000 0.269 279 R C -1.135 175.171 176.300 0.010 0.000 1.026 279 R CA -0.768 55.370 56.100 0.063 0.000 0.889 279 R CB 0.616 30.945 30.300 0.048 0.000 1.241 279 R HN 0.411 nan 8.270 nan 0.000 0.463 280 D N -0.712 119.689 120.400 0.001 0.000 2.911 280 D HA -0.131 4.485 4.640 -0.040 0.000 0.199 280 D C -0.698 175.585 176.300 -0.028 0.000 1.041 280 D CA 1.566 55.556 54.000 -0.017 0.000 1.013 280 D CB -0.875 39.912 40.800 -0.022 0.000 1.093 280 D HN 0.514 nan 8.370 nan 0.000 0.431 281 S N -0.798 114.877 115.700 -0.041 0.000 2.638 281 S HA 0.406 4.852 4.470 -0.040 0.000 0.298 281 S C 1.399 175.964 174.600 -0.058 0.000 1.111 281 S CA 0.007 58.167 58.200 -0.067 0.000 1.027 281 S CB 1.987 65.117 63.200 -0.117 0.000 1.064 281 S HN 0.213 nan 8.310 nan 0.000 0.525 282 S N 0.759 116.425 115.700 -0.058 0.000 2.442 282 S HA -0.009 4.437 4.470 -0.040 0.000 0.236 282 S C 0.252 174.819 174.600 -0.054 0.000 1.007 282 S CA 0.805 58.980 58.200 -0.042 0.000 0.965 282 S CB -0.225 62.959 63.200 -0.027 0.000 0.773 282 S HN 0.720 nan 8.310 nan 0.000 0.504 283 E N 0.304 120.450 120.200 -0.090 0.000 2.331 283 E HA 0.542 4.868 4.350 -0.040 0.000 0.275 283 E C -0.522 175.975 176.600 -0.171 0.000 0.895 283 E CA -0.841 55.493 56.400 -0.109 0.000 0.753 283 E CB 2.243 31.890 29.700 -0.089 0.000 1.216 283 E HN 0.445 nan 8.360 nan 0.000 0.434 284 I N -1.034 119.403 120.570 -0.221 0.000 2.945 284 I HA 0.653 4.799 4.170 -0.040 0.000 0.292 284 I C 0.456 176.245 176.117 -0.547 0.000 1.093 284 I CA -0.197 60.891 61.300 -0.354 0.000 1.336 284 I CB 0.732 38.475 38.000 -0.430 0.000 1.435 284 I HN 0.470 nan 8.210 nan 0.000 0.593 285 G N 2.506 110.974 108.800 -0.552 0.000 2.667 285 G HA2 0.669 4.605 3.960 -0.040 0.000 0.310 285 G HA3 0.669 4.605 3.960 -0.040 0.000 0.310 285 G C -1.718 172.647 174.900 -0.891 0.000 1.259 285 G CA -0.686 44.092 45.100 -0.538 0.000 1.019 285 G HN 0.660 nan 8.290 nan 0.000 0.496 286 Y N -1.703 118.490 120.300 -0.178 0.000 2.576 286 Y HA 0.652 5.178 4.550 -0.040 0.000 0.346 286 Y C -0.809 175.049 175.900 -0.069 0.000 1.018 286 Y CA -0.828 57.032 58.100 -0.401 0.000 1.050 286 Y CB 2.216 40.500 38.460 -0.293 0.000 1.280 286 Y HN 0.819 nan 8.280 nan 0.000 0.474 287 W N -0.213 121.221 121.300 0.223 0.000 3.032 287 W HA 0.650 5.285 4.660 -0.042 0.000 0.335 287 W C -1.810 174.824 176.519 0.192 0.000 1.154 287 W CA -0.976 56.485 57.345 0.192 0.000 1.204 287 W CB 1.070 30.607 29.460 0.127 0.000 1.416 287 W HN 0.299 nan 8.180 nan 0.000 0.521 288 D N 2.507 123.185 120.400 0.463 0.000 2.453 288 D HA 0.396 5.012 4.640 -0.040 0.000 0.238 288 D C -1.351 175.158 176.300 0.349 0.000 1.088 288 D CA -0.322 53.887 54.000 0.349 0.000 0.854 288 D CB 1.071 42.060 40.800 0.315 0.000 1.076 288 D HN 0.568 nan 8.370 nan 0.000 0.533 289 L N 4.409 125.838 121.223 0.344 0.000 2.282 289 L HA 0.549 4.865 4.340 -0.040 0.000 0.288 289 L C -0.525 176.500 176.870 0.259 0.000 1.033 289 L CA -0.815 54.221 54.840 0.328 0.000 0.807 289 L CB 1.189 43.469 42.059 0.369 0.000 1.209 289 L HN 0.285 nan 8.230 nan 0.000 0.423 290 I N 2.623 123.338 120.570 0.242 0.000 2.607 290 I HA 0.425 4.571 4.170 -0.040 0.000 0.290 290 I C -0.033 176.190 176.117 0.177 0.000 1.129 290 I CA -0.592 60.819 61.300 0.186 0.000 1.042 290 I CB 1.763 39.857 38.000 0.157 0.000 1.242 290 I HN 0.433 nan 8.210 nan 0.000 0.421 291 N N 2.121 120.898 118.700 0.129 0.000 2.708 291 N HA -0.234 4.482 4.740 -0.040 0.000 0.251 291 N C -0.482 175.098 175.510 0.118 0.000 1.123 291 N CA 0.662 53.776 53.050 0.107 0.000 0.739 291 N CB -1.478 37.078 38.487 0.116 0.000 1.113 291 N HN 0.869 nan 8.380 nan 0.000 0.561 292 N N 0.160 118.929 118.700 0.114 0.000 2.497 292 N HA 0.090 4.806 4.740 -0.040 0.000 0.268 292 N C -0.159 175.341 175.510 -0.016 0.000 1.171 292 N CA -0.231 52.896 53.050 0.128 0.000 0.948 292 N CB 0.371 38.998 38.487 0.234 0.000 1.069 292 N HN 0.215 nan 8.380 nan 0.000 0.460 293 Y N 2.798 123.045 120.300 -0.089 0.000 2.404 293 Y HA 0.288 4.814 4.550 -0.041 0.000 0.344 293 Y C -0.662 175.061 175.900 -0.295 0.000 0.995 293 Y CA -0.632 57.321 58.100 -0.245 0.000 1.201 293 Y CB 0.469 38.720 38.460 -0.348 0.000 1.151 293 Y HN 0.207 nan 8.280 nan 0.000 0.517 294 V N 8.011 127.516 119.914 -0.682 0.000 2.294 294 V HA 0.422 4.518 4.120 -0.040 0.000 0.272 294 V C 0.760 176.533 176.094 -0.535 0.000 1.027 294 V CA -0.179 61.792 62.300 -0.549 0.000 0.823 294 V CB 0.379 31.716 31.823 -0.810 0.000 1.030 294 V HN 1.016 nan 8.190 nan 0.000 0.457 295 G N 3.792 112.454 108.800 -0.231 0.000 2.546 295 G HA2 0.434 4.370 3.960 -0.040 0.000 0.239 295 G HA3 0.434 4.370 3.960 -0.040 0.000 0.239 295 G C 0.382 175.279 174.900 -0.004 0.000 1.476 295 G CA 0.173 45.237 45.100 -0.059 0.000 1.064 295 G HN 0.786 nan 8.290 nan 0.000 0.561 296 S N -2.337 113.408 115.700 0.076 0.000 2.669 296 S HA 0.499 4.945 4.470 -0.040 0.000 0.270 296 S C 1.086 175.728 174.600 0.071 0.000 1.225 296 S CA 0.516 58.752 58.200 0.061 0.000 0.991 296 S CB 1.077 64.318 63.200 0.069 0.000 0.987 296 S HN 2.354 nan 8.310 nan 0.000 0.552 297 G N -0.034 108.794 108.800 0.048 0.000 2.147 297 G HA2 -0.180 3.756 3.960 -0.040 0.000 0.244 297 G HA3 -0.180 3.756 3.960 -0.040 0.000 0.244 297 G C -0.063 174.833 174.900 -0.006 0.000 1.005 297 G CA 0.047 45.166 45.100 0.031 0.000 0.713 297 G HN 0.700 nan 8.290 nan 0.000 0.515 298 I N 2.361 122.923 120.570 -0.015 0.000 2.379 298 I HA 0.361 4.507 4.170 -0.040 0.000 0.290 298 I C 1.143 177.160 176.117 -0.166 0.000 1.063 298 I CA 0.441 61.673 61.300 -0.113 0.000 1.351 298 I CB -0.112 37.872 38.000 -0.027 0.000 1.410 298 I HN 0.336 nan 8.210 nan 0.000 0.505 299 T N 2.141 116.507 114.554 -0.313 0.000 2.940 299 T HA 0.731 5.057 4.350 -0.040 0.000 0.288 299 T C -1.047 173.347 174.700 -0.510 0.000 1.045 299 T CA -0.803 61.154 62.100 -0.238 0.000 1.018 299 T CB 1.933 70.740 68.868 -0.101 0.000 1.151 299 T HN 0.461 nan 8.240 nan 0.000 0.529 300 W N -0.987 120.288 121.300 -0.042 0.000 3.032 300 W HA 0.683 5.319 4.660 -0.041 0.000 0.335 300 W C 0.047 176.535 176.519 -0.053 0.000 1.154 300 W CA -0.760 56.548 57.345 -0.062 0.000 1.204 300 W CB 2.639 32.062 29.460 -0.062 0.000 1.416 300 W HN 1.168 nan 8.180 nan 0.000 0.521 301 G N 0.162 109.077 108.800 0.192 0.000 2.660 301 G HA2 0.625 4.561 3.960 -0.040 0.000 0.294 301 G HA3 0.625 4.561 3.960 -0.040 0.000 0.294 301 G C -1.524 173.375 174.900 -0.002 0.000 1.369 301 G CA -0.770 44.370 45.100 0.065 0.000 0.912 301 G HN 0.160 nan 8.290 nan 0.000 0.479 302 T N 3.012 117.509 114.554 -0.094 0.000 2.799 302 T HA 0.565 4.891 4.350 -0.040 0.000 0.286 302 T C -2.024 172.476 174.700 -0.333 0.000 0.973 302 T CA -0.655 61.261 62.100 -0.306 0.000 1.035 302 T CB 1.591 70.331 68.868 -0.213 0.000 0.932 302 T HN 0.462 nan 8.240 nan 0.000 0.469 303 P HA 0.258 nan 4.420 nan 0.000 0.275 303 P C -0.730 176.439 177.300 -0.218 0.000 1.227 303 P CA -0.531 62.392 63.100 -0.295 0.000 0.781 303 P CB 0.662 32.190 31.700 -0.287 0.000 0.906 304 D N 1.041 121.362 120.400 -0.131 0.000 2.425 304 D HA 0.426 5.042 4.640 -0.040 0.000 0.247 304 D C 1.117 177.373 176.300 -0.074 0.000 1.147 304 D CA 1.202 55.149 54.000 -0.089 0.000 0.879 304 D CB 0.716 41.478 40.800 -0.064 0.000 1.179 304 D HN 0.718 nan 8.370 nan 0.000 0.456 305 G N 0.726 109.492 108.800 -0.056 0.000 2.343 305 G HA2 -0.083 3.853 3.960 -0.040 0.000 0.562 305 G HA3 -0.083 3.853 3.960 -0.040 0.000 0.562 305 G C 0.336 175.224 174.900 -0.021 0.000 1.269 305 G CA 0.072 45.151 45.100 -0.035 0.000 1.011 305 G HN 0.342 nan 8.290 nan 0.000 0.498 306 S N -0.803 114.893 115.700 -0.006 0.000 2.514 306 S HA 0.245 4.691 4.470 -0.040 0.000 0.223 306 S C 1.161 175.776 174.600 0.025 0.000 1.046 306 S CA 1.007 59.213 58.200 0.009 0.000 0.914 306 S CB -0.270 62.932 63.200 0.004 0.000 0.807 306 S HN 0.584 nan 8.310 nan 0.000 0.497 307 K N 2.850 123.261 120.400 0.019 0.000 2.494 307 K HA 0.110 4.406 4.320 -0.040 0.000 0.273 307 K C -2.399 174.243 176.600 0.070 0.000 0.970 307 K CA -0.912 55.390 56.287 0.025 0.000 0.963 307 K CB 0.070 32.575 32.500 0.008 0.000 0.913 307 K HN 0.284 nan 8.250 nan 0.000 0.502 308 P HA -0.037 nan 4.420 nan 0.000 0.269 308 P C -1.347 176.022 177.300 0.116 0.000 1.209 308 P CA 0.219 63.347 63.100 0.048 0.000 0.776 308 P CB 0.293 31.976 31.700 -0.029 0.000 0.876 309 Y N -0.651 119.618 120.300 -0.052 0.000 2.625 309 Y HA 0.785 5.310 4.550 -0.040 0.000 0.338 309 Y C -1.965 173.915 175.900 -0.034 0.000 1.123 309 Y CA -1.599 56.478 58.100 -0.038 0.000 1.046 309 Y CB 0.992 39.440 38.460 -0.020 0.000 1.299 309 Y HN 0.640 nan 8.280 nan 0.000 0.464 310 A N 2.609 125.428 122.820 -0.001 0.000 2.488 310 A HA 0.672 4.968 4.320 -0.040 0.000 0.298 310 A C -2.040 175.668 177.584 0.206 0.000 1.044 310 A CA -0.908 51.098 52.037 -0.053 0.000 0.693 310 A CB 1.340 20.313 19.000 -0.045 0.000 1.272 310 A HN 0.716 nan 8.150 nan 0.000 0.402 311 N N 1.008 119.731 118.700 0.038 0.000 2.372 311 N HA 0.540 5.256 4.740 -0.040 0.000 0.285 311 N C -0.134 175.099 175.510 -0.462 0.000 1.008 311 N CA -0.052 52.910 53.050 -0.147 0.000 0.880 311 N CB 1.984 40.333 38.487 -0.230 0.000 1.239 311 N HN 0.807 nan 8.380 nan 0.000 0.484 312 A N 1.791 124.245 122.820 -0.610 0.000 3.074 312 A HA 0.120 4.416 4.320 -0.040 0.000 0.251 312 A C 1.211 178.154 177.584 -1.067 0.000 1.695 312 A CA -0.130 51.512 52.037 -0.657 0.000 1.343 312 A CB -0.820 17.654 19.000 -0.878 0.000 1.078 312 A HN 0.616 nan 8.150 nan 0.000 0.644 313 T N 0.300 114.166 114.554 -1.146 0.000 2.833 313 T HA -0.096 4.230 4.350 -0.040 0.000 0.269 313 T C 1.485 175.945 174.700 -0.400 0.000 1.054 313 T CA 1.573 62.991 62.100 -1.137 0.000 1.135 313 T CB -0.146 68.142 68.868 -0.967 0.000 0.869 313 T HN 0.669 nan 8.240 nan 0.000 0.466 314 N N -0.901 117.649 118.700 -0.250 0.000 2.203 314 N HA 0.051 4.767 4.740 -0.040 0.000 0.207 314 N C -0.635 175.008 175.510 0.223 0.000 1.130 314 N CA -0.056 53.019 53.050 0.041 0.000 0.861 314 N CB 0.407 38.895 38.487 0.001 0.000 1.005 314 N HN 0.439 nan 8.380 nan 0.000 0.507 315 W N 1.040 122.317 121.300 -0.037 0.000 4.949 315 W HA -0.156 4.480 4.660 -0.040 0.000 0.380 315 W C -0.193 176.366 176.519 0.067 0.000 1.446 315 W CA -0.083 57.261 57.345 -0.002 0.000 0.869 315 W CB -1.900 27.552 29.460 -0.013 0.000 2.591 315 W HN 0.017 nan 8.180 nan 0.000 1.398 316 I N 1.372 122.060 120.570 0.197 0.000 2.359 316 I HA 0.279 4.425 4.170 -0.040 0.000 0.294 316 I C 0.886 177.178 176.117 0.291 0.000 0.987 316 I CA -0.199 61.222 61.300 0.201 0.000 1.225 316 I CB 1.232 39.300 38.000 0.112 0.000 1.366 316 I HN -0.148 nan 8.210 nan 0.000 0.466 317 S N 4.712 120.564 115.700 0.254 0.000 2.537 317 S HA 0.041 4.487 4.470 -0.040 0.000 0.286 317 S C 1.285 175.936 174.600 0.085 0.000 1.299 317 S CA -0.086 58.267 58.200 0.255 0.000 1.067 317 S CB 0.675 63.993 63.200 0.196 0.000 0.864 317 S HN 0.784 nan 8.310 nan 0.000 0.494 318 T N 0.438 114.938 114.554 -0.090 0.000 3.014 318 T HA 0.325 4.651 4.350 -0.040 0.000 0.250 318 T C 0.297 174.924 174.700 -0.123 0.000 1.060 318 T CA 0.122 62.100 62.100 -0.202 0.000 1.040 318 T CB 0.110 68.656 68.868 -0.535 0.000 0.971 318 T HN 0.437 nan 8.240 nan 0.000 0.497 319 K N 0.444 120.803 120.400 -0.069 0.000 2.546 319 K HA 0.546 4.842 4.320 -0.040 0.000 0.264 319 K C -1.690 174.933 176.600 0.037 0.000 0.937 319 K CA -0.810 55.432 56.287 -0.074 0.000 0.833 319 K CB 3.518 35.915 32.500 -0.171 0.000 1.378 319 K HN 0.007 nan 8.250 nan 0.000 0.432 320 V N 3.757 123.685 119.914 0.023 0.000 2.555 320 V HA 0.198 4.294 4.120 -0.040 0.000 0.286 320 V C -0.404 175.760 176.094 0.118 0.000 1.044 320 V CA -0.149 62.203 62.300 0.086 0.000 1.026 320 V CB 0.156 32.011 31.823 0.052 0.000 0.981 320 V HN 0.628 nan 8.190 nan 0.000 0.480 321 F N 10.377 130.356 119.950 0.047 0.000 2.590 321 F HA 0.281 4.783 4.527 -0.041 0.000 0.389 321 F C -0.909 174.907 175.800 0.026 0.000 1.049 321 F CA -1.396 56.635 58.000 0.052 0.000 1.199 321 F CB 0.896 39.927 39.000 0.052 0.000 1.058 321 F HN 0.529 nan 8.300 nan 0.000 0.556 322 P HA -0.061 nan 4.420 nan 0.000 0.236 322 P C -0.791 176.417 177.300 -0.153 0.000 1.177 322 P CA 0.812 63.782 63.100 -0.215 0.000 0.773 322 P CB 0.096 31.647 31.700 -0.249 0.000 0.878 323 E N -1.763 118.328 120.200 -0.181 0.000 2.458 323 E HA 0.407 4.733 4.350 -0.040 0.000 0.278 323 E C -1.076 175.632 176.600 0.179 0.000 1.004 323 E CA -1.029 55.369 56.400 -0.004 0.000 0.823 323 E CB 0.668 30.355 29.700 -0.023 0.000 1.396 323 E HN -0.290 nan 8.360 nan 0.000 0.463 324 S N 0.163 115.942 115.700 0.133 0.000 2.549 324 S HA 0.100 4.546 4.470 -0.040 0.000 0.283 324 S C 1.130 175.817 174.600 0.144 0.000 1.320 324 S CA -0.419 57.848 58.200 0.111 0.000 1.058 324 S CB 0.095 63.327 63.200 0.054 0.000 0.882 324 S HN 0.542 nan 8.310 nan 0.000 0.498 325 L N 4.522 125.722 121.223 -0.038 0.000 2.083 325 L HA 0.084 4.400 4.340 -0.040 0.000 0.209 325 L C 2.124 178.826 176.870 -0.279 0.000 1.083 325 L CA 0.983 55.616 54.840 -0.346 0.000 0.752 325 L CB -0.790 40.597 42.059 -1.120 0.000 0.899 325 L HN 1.045 nan 8.230 nan 0.000 0.433 326 G N -1.070 107.629 108.800 -0.168 0.000 2.136 326 G HA2 -0.303 3.633 3.960 -0.040 0.000 0.242 326 G HA3 -0.303 3.633 3.960 -0.040 0.000 0.242 326 G C -0.043 174.912 174.900 0.091 0.000 0.989 326 G CA 0.235 45.350 45.100 0.025 0.000 0.682 326 G HN 0.528 nan 8.290 nan 0.000 0.522 327 Y N -2.091 118.225 120.300 0.027 0.000 2.609 327 Y HA 0.779 5.305 4.550 -0.040 0.000 0.336 327 Y C -0.409 175.545 175.900 0.089 0.000 1.129 327 Y CA -2.317 55.803 58.100 0.034 0.000 1.040 327 Y CB 0.994 39.450 38.460 -0.007 0.000 1.310 327 Y HN 0.034 nan 8.280 nan 0.000 0.460 328 I N 3.544 124.321 120.570 0.345 0.000 2.385 328 I HA 0.311 4.457 4.170 -0.040 0.000 0.294 328 I C -0.679 175.658 176.117 0.366 0.000 0.988 328 I CA -0.952 60.485 61.300 0.229 0.000 1.265 328 I CB 0.538 38.597 38.000 0.097 0.000 1.388 328 I HN 0.828 nan 8.210 nan 0.000 0.480 329 Y N 1.777 122.127 120.300 0.083 0.000 2.544 329 Y HA 0.634 5.161 4.550 -0.038 0.000 0.342 329 Y C -0.718 175.186 175.900 0.008 0.000 1.062 329 Y CA -1.245 56.884 58.100 0.048 0.000 1.023 329 Y CB 0.914 39.379 38.460 0.008 0.000 1.308 329 Y HN 0.387 nan 8.280 nan 0.000 0.457 330 T N 3.836 118.468 114.554 0.130 0.000 2.749 330 T HA 0.505 4.831 4.350 -0.040 0.000 0.287 330 T C -0.422 174.411 174.700 0.223 0.000 0.970 330 T CA -0.685 61.464 62.100 0.081 0.000 0.980 330 T CB 0.733 69.666 68.868 0.108 0.000 0.924 330 T HN 0.836 nan 8.240 nan 0.000 0.456 331 V N 2.141 122.130 119.914 0.126 0.000 2.432 331 V HA 0.521 4.617 4.120 -0.040 0.000 0.275 331 V C 0.386 176.608 176.094 0.213 0.000 1.043 331 V CA -0.748 61.688 62.300 0.228 0.000 0.925 331 V CB 0.599 32.508 31.823 0.143 0.000 0.985 331 V HN 0.808 nan 8.190 nan 0.000 0.466 332 T N 7.855 122.578 114.554 0.281 0.000 2.870 332 T HA 0.276 4.602 4.350 -0.040 0.000 0.300 332 T C -2.313 172.476 174.700 0.148 0.000 0.989 332 T CA -0.358 61.871 62.100 0.216 0.000 1.139 332 T CB 0.578 69.609 68.868 0.272 0.000 0.920 332 T HN 0.714 nan 8.240 nan 0.000 0.537 333 P HA 0.056 nan 4.420 nan 0.000 0.261 333 P C 0.575 177.935 177.300 0.101 0.000 1.173 333 P CA -0.001 63.156 63.100 0.094 0.000 0.760 333 P CB 0.334 32.076 31.700 0.070 0.000 0.783 334 A N 4.980 127.874 122.820 0.124 0.000 1.892 334 A HA -0.249 4.047 4.320 -0.040 0.000 0.218 334 A C 2.134 179.798 177.584 0.134 0.000 1.188 334 A CA 2.331 54.461 52.037 0.154 0.000 0.631 334 A CB -1.585 17.528 19.000 0.189 0.000 0.822 334 A HN 0.551 nan 8.150 nan 0.000 0.447 335 A N -1.157 121.706 122.820 0.071 0.000 2.070 335 A HA -0.158 4.138 4.320 -0.040 0.000 0.220 335 A C 1.983 179.530 177.584 -0.061 0.000 1.159 335 A CA 1.537 53.492 52.037 -0.137 0.000 0.656 335 A CB -0.417 18.574 19.000 -0.015 0.000 0.800 335 A HN 0.694 nan 8.150 nan 0.000 0.453 336 Q N -0.773 119.018 119.800 -0.015 0.000 2.425 336 Q HA 0.091 4.407 4.340 -0.040 0.000 0.204 336 Q C 1.663 177.604 176.000 -0.100 0.000 0.933 336 Q CA 0.338 56.108 55.803 -0.056 0.000 0.939 336 Q CB 0.112 28.843 28.738 -0.011 0.000 1.044 336 Q HN 0.474 nan 8.270 nan 0.000 0.513 337 V N 1.373 121.252 119.914 -0.057 0.000 2.343 337 V HA -0.306 3.790 4.120 -0.040 0.000 0.247 337 V C 2.297 178.182 176.094 -0.349 0.000 1.051 337 V CA 1.956 64.198 62.300 -0.096 0.000 1.036 337 V CB -0.417 31.418 31.823 0.020 0.000 0.654 337 V HN 0.346 nan 8.190 nan 0.000 0.451 338 K N 0.469 120.409 120.400 -0.767 0.000 1.987 338 K HA -0.266 4.030 4.320 -0.040 0.000 0.216 338 K C 2.185 178.294 176.600 -0.818 0.000 1.051 338 K CA 2.113 57.616 56.287 -1.307 0.000 0.942 338 K CB -0.477 30.913 32.500 -1.850 0.000 0.722 338 K HN 0.401 nan 8.250 nan 0.000 0.444 339 A N 1.195 123.687 122.820 -0.546 0.000 1.902 339 A HA -0.210 4.086 4.320 -0.040 0.000 0.217 339 A C 2.042 179.482 177.584 -0.240 0.000 1.181 339 A CA 2.131 53.962 52.037 -0.343 0.000 0.623 339 A CB -0.602 18.256 19.000 -0.237 0.000 0.818 339 A HN 0.432 nan 8.150 nan 0.000 0.443 340 K N 0.017 120.311 120.400 -0.177 0.000 2.026 340 K HA -0.074 4.222 4.320 -0.040 0.000 0.208 340 K C 1.646 178.213 176.600 -0.055 0.000 1.048 340 K CA 2.125 58.374 56.287 -0.063 0.000 0.929 340 K CB -0.881 31.640 32.500 0.034 0.000 0.713 340 K HN 0.171 nan 8.250 nan 0.000 0.439 341 V N 1.075 120.913 119.914 -0.126 0.000 2.307 341 V HA -0.193 3.903 4.120 -0.040 0.000 0.245 341 V C 2.357 178.331 176.094 -0.201 0.000 1.045 341 V CA 1.936 64.155 62.300 -0.135 0.000 1.024 341 V CB -0.389 31.324 31.823 -0.183 0.000 0.651 341 V HN 0.306 nan 8.190 nan 0.000 0.449 342 I N 0.631 121.021 120.570 -0.300 0.000 2.194 342 I HA -0.307 3.839 4.170 -0.040 0.000 0.246 342 I C 2.596 178.585 176.117 -0.213 0.000 1.093 342 I CA 1.728 62.846 61.300 -0.303 0.000 1.355 342 I CB -0.531 37.269 38.000 -0.334 0.000 1.046 342 I HN 0.309 nan 8.210 nan 0.000 0.413 343 A N 0.056 122.783 122.820 -0.155 0.000 2.015 343 A HA -0.174 4.122 4.320 -0.040 0.000 0.219 343 A C 2.284 179.838 177.584 -0.050 0.000 1.163 343 A CA 2.264 54.243 52.037 -0.097 0.000 0.646 343 A CB -0.715 18.238 19.000 -0.078 0.000 0.806 343 A HN 0.547 nan 8.150 nan 0.000 0.448 344 T N -4.372 110.178 114.554 -0.007 0.000 2.955 344 T HA 0.577 4.903 4.350 -0.040 0.000 0.251 344 T C 0.780 175.581 174.700 0.168 0.000 1.002 344 T CA 0.495 62.650 62.100 0.092 0.000 0.970 344 T CB -0.287 68.690 68.868 0.180 0.000 1.091 344 T HN 0.580 nan 8.240 nan 0.000 0.495 345 A N 0.918 123.771 122.820 0.054 0.000 2.388 345 A HA 0.727 5.023 4.320 -0.040 0.000 0.257 345 A C 1.052 178.658 177.584 0.037 0.000 1.095 345 A CA 0.295 52.332 52.037 -0.000 0.000 0.791 345 A CB -0.650 18.256 19.000 -0.158 0.000 1.029 345 A HN 1.632 nan 8.150 nan 0.000 0.489 346 G N -0.447 108.419 108.800 0.110 0.000 2.592 346 G HA2 0.478 4.414 3.960 -0.040 0.000 0.684 346 G HA3 0.478 4.414 3.960 -0.040 0.000 0.684 346 G C 0.007 175.030 174.900 0.205 0.000 1.291 346 G CA -0.253 44.968 45.100 0.202 0.000 0.891 346 G HN 2.218 nan 8.290 nan 0.000 0.544 347 A N -0.912 122.010 122.820 0.169 0.000 2.287 347 A HA 0.836 5.132 4.320 -0.040 0.000 0.273 347 A C 1.942 179.582 177.584 0.094 0.000 1.091 347 A CA 1.684 53.792 52.037 0.118 0.000 0.817 347 A CB 0.342 19.408 19.000 0.110 0.000 1.069 347 A HN 2.986 nan 8.150 nan 0.000 0.492 348 G N -0.047 108.780 108.800 0.046 0.000 2.148 348 G HA2 -0.207 3.729 3.960 -0.040 0.000 0.254 348 G HA3 -0.207 3.729 3.960 -0.040 0.000 0.254 348 G C 0.528 175.425 174.900 -0.005 0.000 0.981 348 G CA 0.641 45.755 45.100 0.024 0.000 0.670 348 G HN 0.620 nan 8.290 nan 0.000 0.528 349 K N 0.432 120.817 120.400 -0.025 0.000 2.397 349 K HA 0.156 4.452 4.320 -0.040 0.000 0.202 349 K C 1.204 177.722 176.600 -0.136 0.000 1.022 349 K CA -0.049 56.206 56.287 -0.055 0.000 1.141 349 K CB 0.015 32.518 32.500 0.005 0.000 0.857 349 K HN 0.365 nan 8.250 nan 0.000 0.514 350 N N 1.004 119.616 118.700 -0.146 0.000 2.714 350 N HA -0.210 4.506 4.740 -0.040 0.000 0.250 350 N C -0.067 175.269 175.510 -0.290 0.000 1.117 350 N CA 0.973 53.922 53.050 -0.169 0.000 0.719 350 N CB -1.666 36.752 38.487 -0.115 0.000 1.081 350 N HN 0.391 nan 8.380 nan 0.000 0.557 351 L N -4.414 116.488 121.223 -0.535 0.000 4.040 351 L HA -0.285 4.031 4.340 -0.040 0.000 0.410 351 L C 0.687 177.092 176.870 -0.774 0.000 1.187 351 L CA 0.720 54.939 54.840 -1.035 0.000 0.956 351 L CB -2.375 39.359 42.059 -0.542 0.000 2.022 351 L HN 0.421 nan 8.230 nan 0.000 0.897 352 A N 0.414 122.964 122.820 -0.450 0.000 2.531 352 A HA 0.416 4.712 4.320 -0.040 0.000 0.236 352 A C 0.696 178.113 177.584 -0.279 0.000 1.062 352 A CA 0.678 52.575 52.037 -0.232 0.000 0.760 352 A CB 0.326 19.253 19.000 -0.121 0.000 0.995 352 A HN 0.466 nan 8.150 nan 0.000 0.501 353 E N 0.000 120.045 120.200 -0.258 0.000 2.725 353 E HA 0.000 4.326 4.350 -0.040 0.000 0.291 353 E CA 0.000 56.190 56.400 -0.350 0.000 0.976 353 E CB 0.000 29.572 29.700 -0.213 0.000 0.812 353 E HN 0.000 nan 8.360 nan 0.000 0.440