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 3dcl_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXRTNKDRLV RISVVGEIAP AKXRSPYSVT TEGTVRVIPV LGGITYNVKV DATA SEQUENCE GDSAYGWAGD HVEPGVSVXA RRKEEEIPLX TLSCIGNEVI VXSGDAKGSR DATA SEQUENCE GFVTGKHGGV NHVLVHFEEE VLGKLXVGDK ILIKAWGQGL KLLDHPDVKV DATA SEQUENCE XNIDPDLFEK LGIQEKNGKI HVPVVAKIPA HXXGSGIGAS SSASTDYDIX DATA SEQUENCE ASNPEDLGVA DLKLGDIVAI QDHDNSYGVG KYRKGAVSIG VVVHSACVSA DATA SEQUENCE GHGPGVVVIX TGDESKILPE EVERANISDY L 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.360 175.328 0.053 0.000 0.993 0 H CA 0.000 56.063 56.048 0.025 0.000 1.023 0 H CB 0.000 29.775 29.762 0.022 0.000 1.292 3 T N -1.492 113.074 114.554 0.021 0.000 2.888 3 T HA 0.311 4.661 4.350 0.000 0.000 0.288 3 T C 0.500 175.191 174.700 -0.014 0.000 1.063 3 T CA -0.872 61.219 62.100 -0.016 0.000 1.010 3 T CB 1.409 70.242 68.868 -0.057 0.000 1.214 3 T HN 0.550 nan 8.240 nan 0.000 0.533 4 N N -0.206 118.474 118.700 -0.034 0.000 2.322 4 N HA 0.043 4.783 4.740 0.000 0.000 0.216 4 N C 1.050 176.559 175.510 -0.002 0.000 1.144 4 N CA -0.374 52.667 53.050 -0.015 0.000 0.830 4 N CB 0.015 38.489 38.487 -0.023 0.000 1.034 4 N HN 0.823 nan 8.380 nan 0.000 0.484 5 K N 0.820 121.219 120.400 -0.003 0.000 2.144 5 K HA -0.216 4.105 4.320 0.000 0.000 0.209 5 K C 0.263 176.946 176.600 0.138 0.000 1.047 5 K CA 1.960 58.270 56.287 0.039 0.000 0.927 5 K CB 0.020 32.553 32.500 0.055 0.000 0.716 5 K HN 0.054 nan 8.250 nan 0.000 0.454 6 D N -0.168 120.293 120.400 0.103 0.000 2.312 6 D HA -0.072 4.568 4.640 0.000 0.000 0.211 6 D C 1.269 177.623 176.300 0.090 0.000 0.964 6 D CA 0.785 54.847 54.000 0.104 0.000 0.877 6 D CB 0.084 40.925 40.800 0.068 0.000 0.924 6 D HN 0.327 nan 8.370 nan 0.000 0.515 7 R N -0.234 120.310 120.500 0.073 0.000 2.317 7 R HA 0.130 4.470 4.340 0.000 0.000 0.208 7 R C -0.027 176.319 176.300 0.077 0.000 0.914 7 R CA -0.408 55.727 56.100 0.058 0.000 1.060 7 R CB 0.448 30.768 30.300 0.032 0.000 1.015 7 R HN 0.018 nan 8.270 nan 0.000 0.498 8 L N 1.154 122.453 121.223 0.127 0.000 2.397 8 L HA 0.145 4.485 4.340 0.000 0.000 0.271 8 L C 0.066 177.070 176.870 0.223 0.000 1.148 8 L CA -0.248 54.692 54.840 0.166 0.000 0.825 8 L CB 1.402 43.569 42.059 0.180 0.000 1.117 8 L HN -0.230 nan 8.230 nan 0.000 0.456 9 V N 4.260 124.286 119.914 0.186 0.000 2.427 9 V HA 0.470 4.590 4.120 0.000 0.000 0.286 9 V C 0.244 176.465 176.094 0.212 0.000 1.034 9 V CA -0.813 61.576 62.300 0.148 0.000 0.893 9 V CB 1.395 33.271 31.823 0.088 0.000 0.982 9 V HN 0.668 nan 8.190 nan 0.000 0.452 10 R N 4.664 125.236 120.500 0.121 0.000 2.338 10 R HA 0.769 5.110 4.340 0.000 0.000 0.317 10 R C -1.295 175.028 176.300 0.039 0.000 0.968 10 R CA -0.438 55.706 56.100 0.072 0.000 0.849 10 R CB 1.261 31.456 30.300 -0.176 0.000 1.128 10 R HN 0.795 nan 8.270 nan 0.000 0.448 11 I N 2.361 122.969 120.570 0.064 0.000 2.894 11 I HA 0.254 4.424 4.170 0.000 0.000 0.302 11 I C -0.709 175.435 176.117 0.045 0.000 1.188 11 I CA -0.678 60.649 61.300 0.045 0.000 1.014 11 I CB 2.522 40.552 38.000 0.050 0.000 1.242 11 I HN 0.821 nan 8.210 nan 0.000 0.430 12 S N 5.558 121.277 115.700 0.032 0.000 2.488 12 S HA 0.447 4.917 4.470 0.000 0.000 0.278 12 S C -0.616 174.007 174.600 0.038 0.000 1.259 12 S CA -0.552 57.668 58.200 0.033 0.000 1.061 12 S CB 0.740 63.954 63.200 0.023 0.000 0.910 12 S HN 0.366 nan 8.310 nan 0.000 0.491 13 V N 4.855 124.796 119.914 0.045 0.000 2.378 13 V HA 0.514 4.634 4.120 0.000 0.000 0.288 13 V C 0.133 176.252 176.094 0.041 0.000 1.016 13 V CA -0.692 61.635 62.300 0.044 0.000 0.840 13 V CB 1.451 33.305 31.823 0.052 0.000 0.994 13 V HN 0.953 nan 8.190 nan 0.000 0.431 14 V N 2.953 122.887 119.914 0.034 0.000 2.732 14 V HA 1.129 5.249 4.120 0.000 0.000 0.310 14 V C 0.230 176.341 176.094 0.029 0.000 1.053 14 V CA 0.160 62.479 62.300 0.031 0.000 0.957 14 V CB 1.446 33.284 31.823 0.024 0.000 1.018 14 V HN 0.952 nan 8.190 nan 0.000 0.452 15 G N 2.813 111.629 108.800 0.027 0.000 2.731 15 G HA2 0.745 4.705 3.960 0.000 0.000 0.309 15 G HA3 0.745 4.705 3.960 0.000 0.000 0.309 15 G C -1.295 173.612 174.900 0.011 0.000 1.273 15 G CA -0.177 44.936 45.100 0.021 0.000 0.798 15 G HN 1.236 nan 8.290 nan 0.000 0.509 16 E N -1.272 118.927 120.200 -0.001 0.000 2.433 16 E HA 0.556 4.906 4.350 0.000 0.000 0.278 16 E C -1.079 175.499 176.600 -0.038 0.000 0.976 16 E CA -1.013 55.378 56.400 -0.014 0.000 0.793 16 E CB 2.107 31.798 29.700 -0.016 0.000 1.311 16 E HN 0.403 nan 8.360 nan 0.000 0.460 17 I N 1.639 122.182 120.570 -0.047 0.000 2.598 17 I HA 0.182 4.352 4.170 0.000 0.000 0.284 17 I C 0.409 176.466 176.117 -0.101 0.000 1.140 17 I CA -0.058 61.196 61.300 -0.077 0.000 1.420 17 I CB 0.657 38.613 38.000 -0.074 0.000 1.387 17 I HN 0.608 nan 8.210 nan 0.000 0.553 18 A N 9.797 132.515 122.820 -0.171 0.000 2.340 18 A HA 0.583 4.904 4.320 0.000 0.000 0.268 18 A C -2.221 175.280 177.584 -0.138 0.000 1.100 18 A CA -1.326 50.594 52.037 -0.195 0.000 0.803 18 A CB 0.008 18.727 19.000 -0.469 0.000 1.043 18 A HN 0.476 nan 8.150 nan 0.000 0.488 19 P HA 0.326 nan 4.420 nan 0.000 0.276 19 P C -0.182 177.097 177.300 -0.036 0.000 1.252 19 P CA -0.119 62.953 63.100 -0.047 0.000 0.802 19 P CB 0.739 32.428 31.700 -0.019 0.000 1.035 20 A N 2.257 125.059 122.820 -0.030 0.000 2.540 20 A HA 0.140 4.461 4.320 0.000 0.000 0.239 20 A C 0.442 178.031 177.584 0.008 0.000 1.061 20 A CA 0.574 52.603 52.037 -0.013 0.000 0.758 20 A CB -0.593 18.397 19.000 -0.016 0.000 0.991 20 A HN 0.485 nan 8.150 nan 0.000 0.502 24 S N 0.144 115.843 115.700 -0.002 0.000 2.550 24 S HA 0.418 4.888 4.470 0.000 0.000 0.270 24 S C -2.197 172.378 174.600 -0.041 0.000 1.145 24 S CA -1.164 57.039 58.200 0.005 0.000 0.852 24 S CB 1.660 64.901 63.200 0.068 0.000 1.119 24 S HN -0.078 nan 8.310 nan 0.000 0.465 25 P HA 0.054 nan 4.420 nan 0.000 0.220 25 P C -0.395 176.766 177.300 -0.231 0.000 1.148 25 P CA 1.024 63.974 63.100 -0.251 0.000 0.803 25 P CB -0.156 31.269 31.700 -0.457 0.000 0.782 26 Y N 0.041 120.347 120.300 0.010 0.000 2.310 26 Y HA 0.345 4.895 4.550 0.000 0.000 0.326 26 Y C 0.940 176.847 175.900 0.012 0.000 1.151 26 Y CA -0.647 57.461 58.100 0.013 0.000 1.195 26 Y CB 0.966 39.434 38.460 0.013 0.000 1.210 26 Y HN -0.241 nan 8.280 nan 0.000 0.483 27 S N 2.025 117.843 115.700 0.196 0.000 2.451 27 S HA 0.511 4.981 4.470 0.000 0.000 0.301 27 S C -0.663 174.000 174.600 0.106 0.000 1.116 27 S CA -0.859 57.413 58.200 0.120 0.000 1.093 27 S CB 1.135 64.389 63.200 0.091 0.000 1.017 27 S HN 0.347 nan 8.310 nan 0.000 0.482 28 V N 4.028 123.987 119.914 0.074 0.000 2.432 28 V HA 0.352 4.472 4.120 0.000 0.000 0.275 28 V C 1.015 177.141 176.094 0.053 0.000 1.043 28 V CA -0.576 61.754 62.300 0.049 0.000 0.925 28 V CB 0.991 32.837 31.823 0.038 0.000 0.985 28 V HN 1.047 nan 8.190 nan 0.000 0.466 29 T N 0.888 115.469 114.554 0.045 0.000 2.824 29 T HA 0.160 4.510 4.350 0.000 0.000 0.277 29 T C 1.446 176.176 174.700 0.051 0.000 0.975 29 T CA 0.204 62.335 62.100 0.051 0.000 0.966 29 T CB 1.106 70.000 68.868 0.044 0.000 1.054 29 T HN 0.795 nan 8.240 nan 0.000 0.533 30 T N -1.812 112.775 114.554 0.056 0.000 2.962 30 T HA -0.024 4.326 4.350 0.000 0.000 0.270 30 T C 1.263 175.986 174.700 0.038 0.000 1.088 30 T CA 0.930 63.063 62.100 0.054 0.000 1.127 30 T CB -0.454 68.448 68.868 0.057 0.000 0.883 30 T HN 0.627 nan 8.240 nan 0.000 0.493 31 E N 1.086 121.305 120.200 0.031 0.000 2.489 31 E HA 0.361 4.711 4.350 0.000 0.000 0.193 31 E C 1.456 178.064 176.600 0.013 0.000 1.057 31 E CA 0.422 56.834 56.400 0.021 0.000 0.866 31 E CB -0.482 29.229 29.700 0.019 0.000 0.916 31 E HN 0.647 nan 8.360 nan 0.000 0.500 32 G N 1.188 109.997 108.800 0.015 0.000 2.176 32 G HA2 -0.289 3.671 3.960 0.000 0.000 0.252 32 G HA3 -0.289 3.671 3.960 0.000 0.000 0.252 32 G C 0.437 175.330 174.900 -0.013 0.000 1.024 32 G CA 0.676 45.778 45.100 0.003 0.000 0.755 32 G HN 0.385 nan 8.290 nan 0.000 0.507 33 T N -3.042 111.507 114.554 -0.008 0.000 2.949 33 T HA 0.842 5.192 4.350 0.000 0.000 0.287 33 T C 0.159 174.844 174.700 -0.025 0.000 1.034 33 T CA -0.305 61.782 62.100 -0.023 0.000 1.018 33 T CB 2.623 71.488 68.868 -0.005 0.000 1.135 33 T HN 1.629 nan 8.240 nan 0.000 0.532 34 V N -0.875 119.007 119.914 -0.052 0.000 2.628 34 V HA 0.850 4.971 4.120 0.000 0.000 0.306 34 V C -0.654 175.491 176.094 0.084 0.000 1.045 34 V CA -1.228 61.052 62.300 -0.033 0.000 0.905 34 V CB 1.360 32.992 31.823 -0.318 0.000 0.997 34 V HN 1.031 nan 8.190 nan 0.000 0.436 35 R N 2.357 122.959 120.500 0.170 0.000 2.686 35 R HA 0.753 5.094 4.340 0.000 0.000 0.283 35 R C -1.671 174.750 176.300 0.201 0.000 0.978 35 R CA -0.852 55.348 56.100 0.167 0.000 0.897 35 R CB 2.739 33.103 30.300 0.106 0.000 1.192 35 R HN 0.660 nan 8.270 nan 0.000 0.457 36 V N 5.229 125.227 119.914 0.140 0.000 2.294 36 V HA 0.439 4.559 4.120 0.000 0.000 0.272 36 V C 0.063 176.181 176.094 0.041 0.000 1.027 36 V CA -0.352 61.977 62.300 0.049 0.000 0.823 36 V CB 0.333 32.142 31.823 -0.023 0.000 1.030 36 V HN 0.595 nan 8.190 nan 0.000 0.457 37 I N 2.677 123.271 120.570 0.039 0.000 3.006 37 I HA 0.744 4.914 4.170 0.000 0.000 0.306 37 I C -2.885 173.251 176.117 0.032 0.000 1.250 37 I CA -2.659 58.669 61.300 0.046 0.000 0.996 37 I CB 2.341 40.381 38.000 0.067 0.000 1.261 37 I HN 0.277 nan 8.210 nan 0.000 0.442 38 P HA 0.334 nan 4.420 nan 0.000 0.269 38 P C -0.285 177.025 177.300 0.017 0.000 1.215 38 P CA -0.225 62.885 63.100 0.017 0.000 0.780 38 P CB 1.203 32.913 31.700 0.015 0.000 0.898 39 V N 0.587 120.504 119.914 0.004 0.000 6.625 39 V HA 0.365 4.485 4.120 0.000 0.000 0.279 39 V C 0.423 176.511 176.094 -0.011 0.000 1.662 39 V CA -0.550 61.754 62.300 0.007 0.000 0.603 39 V CB -0.504 31.322 31.823 0.004 0.000 1.529 39 V HN 0.391 nan 8.190 nan 0.000 0.377 40 L N -0.049 121.168 121.223 -0.010 0.000 2.440 40 L HA 1.035 5.375 4.340 0.000 0.000 0.262 40 L C 0.441 177.343 176.870 0.053 0.000 1.072 40 L CA 0.393 55.238 54.840 0.008 0.000 0.798 40 L CB -0.072 41.984 42.059 -0.004 0.000 1.307 40 L HN 1.202 nan 8.230 nan 0.000 0.475 41 G N -2.014 106.853 108.800 0.112 0.000 2.698 41 G HA2 0.428 4.388 3.960 0.000 0.000 0.225 41 G HA3 0.428 4.388 3.960 0.000 0.000 0.225 41 G C 0.197 175.046 174.900 -0.085 0.000 1.345 41 G CA -0.324 44.798 45.100 0.036 0.000 0.871 41 G HN 2.568 nan 8.290 nan 0.000 0.540 42 G N -1.687 107.032 108.800 -0.134 0.000 2.752 42 G HA2 0.173 4.133 3.960 0.000 0.000 0.234 42 G HA3 0.173 4.133 3.960 0.000 0.000 0.234 42 G C -0.047 174.732 174.900 -0.201 0.000 1.367 42 G CA 0.247 45.259 45.100 -0.147 0.000 0.879 42 G HN 1.774 nan 8.290 nan 0.000 0.563 43 I N 1.030 121.435 120.570 -0.275 0.000 2.297 43 I HA 0.361 4.532 4.170 0.000 0.000 0.291 43 I C 0.614 176.353 176.117 -0.631 0.000 1.033 43 I CA -0.206 60.832 61.300 -0.436 0.000 1.253 43 I CB 1.511 39.189 38.000 -0.537 0.000 1.396 43 I HN 0.422 nan 8.210 nan 0.000 0.476 44 T N 6.136 120.420 114.554 -0.449 0.000 2.738 44 T HA 0.203 4.554 4.350 0.000 0.000 0.298 44 T C 0.724 175.210 174.700 -0.357 0.000 0.962 44 T CA -0.146 61.734 62.100 -0.367 0.000 0.972 44 T CB 0.294 69.012 68.868 -0.250 0.000 0.928 44 T HN 0.319 nan 8.240 nan 0.000 0.474 45 Y N 2.189 122.438 120.300 -0.085 0.000 2.457 45 Y HA 0.014 4.564 4.550 0.000 0.000 0.292 45 Y C 2.055 177.918 175.900 -0.063 0.000 1.125 45 Y CA 0.397 58.459 58.100 -0.063 0.000 1.254 45 Y CB 0.103 38.538 38.460 -0.042 0.000 1.012 45 Y HN 0.607 nan 8.280 nan 0.000 0.555 46 N N -1.208 117.503 118.700 0.017 0.000 2.305 46 N HA 0.148 4.888 4.740 0.000 0.000 0.248 46 N C -1.237 174.158 175.510 -0.191 0.000 1.290 46 N CA 0.151 53.200 53.050 -0.002 0.000 0.873 46 N CB 0.001 38.535 38.487 0.078 0.000 1.261 46 N HN -0.045 nan 8.380 nan 0.000 0.504 47 V N 1.192 120.931 119.914 -0.292 0.000 2.525 47 V HA 0.504 4.624 4.120 0.000 0.000 0.299 47 V C -0.503 175.479 176.094 -0.187 0.000 1.034 47 V CA -0.790 61.251 62.300 -0.431 0.000 0.863 47 V CB 1.856 33.215 31.823 -0.773 0.000 0.999 47 V HN 0.388 nan 8.190 nan 0.000 0.423 48 K N 2.675 123.036 120.400 -0.066 0.000 2.480 48 K HA 0.780 5.101 4.320 0.000 0.000 0.258 48 K C -0.950 175.673 176.600 0.039 0.000 0.990 48 K CA -0.928 55.369 56.287 0.017 0.000 0.857 48 K CB 2.447 35.003 32.500 0.093 0.000 1.384 48 K HN 0.317 nan 8.250 nan 0.000 0.446 49 V N 1.545 121.489 119.914 0.050 0.000 2.720 49 V HA 0.221 4.341 4.120 0.000 0.000 0.307 49 V C 1.102 177.212 176.094 0.026 0.000 1.071 49 V CA 2.625 64.944 62.300 0.031 0.000 1.199 49 V CB -0.112 31.731 31.823 0.034 0.000 0.900 49 V HN 1.140 nan 8.190 nan 0.000 0.494 50 G N 4.464 113.280 108.800 0.026 0.000 2.279 50 G HA2 -0.184 3.776 3.960 0.000 0.000 0.223 50 G HA3 -0.184 3.776 3.960 0.000 0.000 0.223 50 G C 0.014 174.953 174.900 0.065 0.000 1.015 50 G CA 0.139 45.252 45.100 0.022 0.000 0.621 50 G HN 0.750 nan 8.290 nan 0.000 0.506 51 D N 0.987 121.452 120.400 0.108 0.000 2.357 51 D HA 0.473 5.113 4.640 0.000 0.000 0.242 51 D C 0.855 177.276 176.300 0.202 0.000 1.153 51 D CA 0.598 54.714 54.000 0.193 0.000 0.918 51 D CB 1.251 42.238 40.800 0.312 0.000 1.181 51 D HN 0.241 nan 8.370 nan 0.000 0.435 52 S N -0.122 115.716 115.700 0.230 0.000 2.558 52 S HA 0.145 4.615 4.470 0.000 0.000 0.288 52 S C 1.057 175.839 174.600 0.305 0.000 1.318 52 S CA -0.068 58.259 58.200 0.210 0.000 1.056 52 S CB 0.654 63.928 63.200 0.123 0.000 0.853 52 S HN 0.436 nan 8.310 nan 0.000 0.505 53 A N 4.526 127.445 122.820 0.165 0.000 2.119 53 A HA 0.222 4.542 4.320 0.000 0.000 0.216 53 A C 0.213 177.736 177.584 -0.103 0.000 1.152 53 A CA 0.641 52.675 52.037 -0.004 0.000 0.708 53 A CB -0.237 18.631 19.000 -0.220 0.000 0.805 53 A HN 0.818 nan 8.150 nan 0.000 0.460 54 Y N -2.147 118.226 120.300 0.121 0.000 2.596 54 Y HA 0.503 5.054 4.550 0.000 0.000 0.326 54 Y C 1.512 177.326 175.900 -0.142 0.000 1.167 54 Y CA -0.241 57.880 58.100 0.035 0.000 1.246 54 Y CB 0.871 39.322 38.460 -0.014 0.000 1.347 54 Y HN 0.248 nan 8.280 nan 0.000 0.515 55 G N -0.614 108.189 108.800 0.005 0.000 2.147 55 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 55 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 55 G C -0.869 173.738 174.900 -0.489 0.000 1.005 55 G CA -0.303 44.647 45.100 -0.250 0.000 0.713 55 G HN 0.515 nan 8.290 nan 0.000 0.515 56 W N -0.392 120.935 121.300 0.045 0.000 2.520 56 W HA 0.690 5.351 4.660 0.000 0.000 0.323 56 W C 0.444 176.980 176.519 0.028 0.000 1.062 56 W CA -0.676 56.686 57.345 0.028 0.000 1.215 56 W CB 1.652 31.119 29.460 0.012 0.000 1.340 56 W HN 0.476 nan 8.180 nan 0.000 0.516 57 A N 3.165 126.142 122.820 0.261 0.000 2.981 57 A HA 0.626 4.947 4.320 0.000 0.000 0.280 57 A C 0.304 177.988 177.584 0.168 0.000 1.743 57 A CA 0.414 52.552 52.037 0.168 0.000 1.430 57 A CB -0.927 18.148 19.000 0.125 0.000 1.085 57 A HN 0.791 nan 8.150 nan 0.000 0.597 58 G N 0.006 108.901 108.800 0.159 0.000 2.523 58 G HA2 0.488 4.448 3.960 0.000 0.000 0.291 58 G HA3 0.488 4.448 3.960 0.000 0.000 0.291 58 G C -2.105 172.845 174.900 0.083 0.000 1.450 58 G CA -0.407 44.759 45.100 0.110 0.000 0.790 58 G HN 0.441 nan 8.290 nan 0.000 0.496 59 D N -2.061 118.370 120.400 0.053 0.000 2.896 59 D HA 0.524 5.164 4.640 0.000 0.000 0.241 59 D C 0.202 176.529 176.300 0.045 0.000 1.188 59 D CA -0.400 53.620 54.000 0.034 0.000 0.879 59 D CB 0.903 41.745 40.800 0.070 0.000 1.553 59 D HN 0.711 nan 8.370 nan 0.000 0.515 60 H N 0.586 119.604 119.070 -0.087 0.000 2.861 60 H HA -0.147 4.409 4.556 0.000 0.000 0.289 60 H C -0.321 174.866 175.328 -0.235 0.000 1.176 60 H CA 0.700 56.584 56.048 -0.273 0.000 1.146 60 H CB -1.317 28.229 29.762 -0.360 0.000 1.330 60 H HN 0.118 nan 8.280 nan 0.000 0.379 61 V N 1.030 120.916 119.914 -0.046 0.000 2.529 61 V HA -0.002 4.118 4.120 0.000 0.000 0.292 61 V C 0.972 177.010 176.094 -0.093 0.000 1.028 61 V CA 0.464 62.710 62.300 -0.090 0.000 1.074 61 V CB 1.055 32.785 31.823 -0.155 0.000 0.958 61 V HN 0.311 nan 8.190 nan 0.000 0.481 62 E N 7.280 127.425 120.200 -0.091 0.000 2.134 62 E HA 0.323 4.674 4.350 0.000 0.000 0.278 62 E C -2.405 174.134 176.600 -0.101 0.000 0.959 62 E CA -1.827 54.538 56.400 -0.057 0.000 0.783 62 E CB 1.392 31.088 29.700 -0.007 0.000 1.095 62 E HN 0.508 nan 8.360 nan 0.000 0.399 63 P HA 0.036 nan 4.420 nan 0.000 0.271 63 P C 0.746 177.983 177.300 -0.104 0.000 1.218 63 P CA 0.376 63.405 63.100 -0.119 0.000 0.780 63 P CB 0.970 32.625 31.700 -0.074 0.000 0.901 64 G N 1.733 110.458 108.800 -0.124 0.000 2.591 64 G HA2 -0.230 3.730 3.960 0.000 0.000 0.298 64 G HA3 -0.230 3.730 3.960 0.000 0.000 0.298 64 G C -0.732 174.086 174.900 -0.137 0.000 1.195 64 G CA 0.193 45.218 45.100 -0.126 0.000 0.989 64 G HN 0.588 nan 8.290 nan 0.000 0.551 65 V N 1.152 121.012 119.914 -0.091 0.000 2.398 65 V HA 0.598 4.718 4.120 0.000 0.000 0.286 65 V C 0.323 176.371 176.094 -0.076 0.000 1.026 65 V CA 0.023 62.285 62.300 -0.063 0.000 0.868 65 V CB 1.504 33.380 31.823 0.089 0.000 0.982 65 V HN 0.846 nan 8.190 nan 0.000 0.443 66 S N 3.966 119.590 115.700 -0.126 0.000 2.499 66 S HA 0.675 5.145 4.470 0.000 0.000 0.279 66 S C -0.060 174.401 174.600 -0.231 0.000 1.219 66 S CA -0.448 57.641 58.200 -0.186 0.000 1.062 66 S CB 1.561 64.578 63.200 -0.305 0.000 0.978 66 S HN 0.473 nan 8.310 nan 0.000 0.489 70 R N 0.022 120.533 120.500 0.018 0.000 2.148 70 R HA -0.009 4.332 4.340 0.000 0.000 0.227 70 R C 0.847 177.154 176.300 0.012 0.000 1.103 70 R CA 1.774 57.881 56.100 0.012 0.000 0.983 70 R CB -0.086 30.220 30.300 0.010 0.000 0.874 70 R HN 0.741 nan 8.270 nan 0.000 0.451 71 R N -1.387 119.121 120.500 0.014 0.000 2.728 71 R HA 0.194 4.534 4.340 0.000 0.000 0.274 71 R C -0.275 176.032 176.300 0.012 0.000 1.030 71 R CA -0.844 55.263 56.100 0.011 0.000 0.876 71 R CB 0.720 31.025 30.300 0.008 0.000 1.259 71 R HN -0.280 nan 8.270 nan 0.000 0.468 72 K N 0.683 121.088 120.400 0.009 0.000 2.063 72 K HA -0.204 4.117 4.320 0.000 0.000 0.208 72 K C 0.852 177.456 176.600 0.007 0.000 1.048 72 K CA 2.502 58.793 56.287 0.006 0.000 0.928 72 K CB -0.038 32.464 32.500 0.002 0.000 0.713 72 K HN 0.596 nan 8.250 nan 0.000 0.442 73 E N 0.634 120.838 120.200 0.007 0.000 2.209 73 E HA -0.169 4.181 4.350 0.000 0.000 0.196 73 E C 1.095 177.701 176.600 0.010 0.000 0.993 73 E CA 1.370 57.775 56.400 0.007 0.000 0.819 73 E CB 0.066 29.770 29.700 0.007 0.000 0.745 73 E HN 0.445 nan 8.360 nan 0.000 0.477 74 E N -0.017 120.191 120.200 0.013 0.000 2.474 74 E HA 0.012 4.362 4.350 0.000 0.000 0.195 74 E C 1.156 177.768 176.600 0.020 0.000 1.039 74 E CA -0.080 56.330 56.400 0.016 0.000 0.881 74 E CB 0.250 29.961 29.700 0.017 0.000 0.970 74 E HN 0.332 nan 8.360 nan 0.000 0.486 75 E N 0.812 121.022 120.200 0.017 0.000 2.047 75 E HA -0.149 4.201 4.350 0.000 0.000 0.191 75 E C 1.943 178.553 176.600 0.017 0.000 0.987 75 E CA 0.798 57.209 56.400 0.019 0.000 0.799 75 E CB 0.042 29.748 29.700 0.010 0.000 0.752 75 E HN 0.271 nan 8.360 nan 0.000 0.449 76 I N 1.561 122.139 120.570 0.012 0.000 2.127 76 I HA -0.213 3.957 4.170 0.000 0.000 0.241 76 I C -0.639 175.488 176.117 0.018 0.000 1.075 76 I CA 1.085 62.392 61.300 0.012 0.000 1.334 76 I CB -1.323 36.682 38.000 0.008 0.000 1.040 76 I HN 0.127 nan 8.210 nan 0.000 0.405 77 P HA -0.111 nan 4.420 nan 0.000 0.217 77 P C 1.039 178.359 177.300 0.032 0.000 1.150 77 P CA 0.915 64.030 63.100 0.026 0.000 0.832 77 P CB -0.106 31.609 31.700 0.026 0.000 0.787 81 L N 1.705 122.949 121.223 0.035 0.000 2.375 81 L HA 0.302 4.642 4.340 0.000 0.000 0.215 81 L C 0.555 177.458 176.870 0.055 0.000 1.108 81 L CA 0.410 55.276 54.840 0.043 0.000 0.830 81 L CB -0.089 42.001 42.059 0.052 0.000 0.959 81 L HN 0.102 nan 8.230 nan 0.000 0.457 82 S N -0.086 115.649 115.700 0.057 0.000 2.516 82 S HA 0.155 4.625 4.470 0.000 0.000 0.282 82 S C -0.154 174.484 174.600 0.063 0.000 1.286 82 S CA -0.433 57.808 58.200 0.068 0.000 1.066 82 S CB 0.426 63.667 63.200 0.067 0.000 0.884 82 S HN 0.187 nan 8.310 nan 0.000 0.491 83 C N 3.802 123.145 119.300 0.072 0.000 2.456 83 C HA 0.491 4.951 4.460 0.000 0.000 0.325 83 C C 0.659 175.699 174.990 0.083 0.000 1.217 83 C CA -1.084 57.968 59.018 0.056 0.000 1.687 83 C CB 0.269 28.018 27.740 0.015 0.000 2.270 83 C HN 0.794 nan 8.230 nan 0.000 0.499 84 I N 2.920 123.538 120.570 0.080 0.000 2.741 84 I HA 0.292 4.462 4.170 0.000 0.000 0.288 84 I C 1.419 177.603 176.117 0.112 0.000 1.192 84 I CA 1.967 63.333 61.300 0.110 0.000 1.426 84 I CB 0.063 38.122 38.000 0.100 0.000 1.367 84 I HN 1.104 nan 8.210 nan 0.000 0.563 85 G N 4.179 113.077 108.800 0.163 0.000 2.195 85 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 85 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 85 G C 0.224 175.226 174.900 0.171 0.000 0.984 85 G CA -0.229 44.944 45.100 0.122 0.000 0.633 85 G HN 0.682 nan 8.290 nan 0.000 0.525 86 N N 1.049 119.859 118.700 0.183 0.000 2.441 86 N HA 0.347 5.087 4.740 0.000 0.000 0.251 86 N C 0.224 175.847 175.510 0.189 0.000 1.242 86 N CA 0.146 53.315 53.050 0.200 0.000 0.898 86 N CB 0.519 39.113 38.487 0.178 0.000 1.100 86 N HN 0.519 nan 8.380 nan 0.000 0.443 87 E N 1.221 121.522 120.200 0.169 0.000 2.373 87 E HA 0.157 4.508 4.350 0.000 0.000 0.267 87 E C -1.225 175.436 176.600 0.102 0.000 1.032 87 E CA -0.368 56.114 56.400 0.137 0.000 0.889 87 E CB 0.651 30.416 29.700 0.109 0.000 0.984 87 E HN 0.143 nan 8.360 nan 0.000 0.425 88 V N 6.054 126.014 119.914 0.078 0.000 2.638 88 V HA 0.423 4.543 4.120 0.000 0.000 0.306 88 V C -0.291 175.895 176.094 0.152 0.000 1.052 88 V CA -0.694 61.649 62.300 0.071 0.000 0.885 88 V CB 1.569 33.369 31.823 -0.038 0.000 0.999 88 V HN 0.576 nan 8.190 nan 0.000 0.424 89 I N 4.038 124.703 120.570 0.158 0.000 2.465 89 I HA 0.531 4.701 4.170 0.000 0.000 0.291 89 I C 0.025 176.228 176.117 0.142 0.000 1.014 89 I CA -0.875 60.522 61.300 0.161 0.000 1.093 89 I CB 2.053 40.108 38.000 0.093 0.000 1.267 89 I HN 0.297 nan 8.210 nan 0.000 0.431 93 G N 1.080 109.855 108.800 -0.042 0.000 2.660 93 G HA2 -0.071 3.890 3.960 0.000 0.000 0.215 93 G HA3 -0.071 3.890 3.960 0.000 0.000 0.215 93 G C -0.220 174.648 174.900 -0.053 0.000 1.345 93 G CA 0.406 45.477 45.100 -0.048 0.000 0.877 93 G HN 0.871 nan 8.290 nan 0.000 0.549 94 D N 0.289 120.655 120.400 -0.056 0.000 2.312 94 D HA 0.187 4.827 4.640 0.000 0.000 0.211 94 D C 2.215 178.475 176.300 -0.068 0.000 0.964 94 D CA 1.525 55.492 54.000 -0.053 0.000 0.877 94 D CB -0.155 40.617 40.800 -0.047 0.000 0.924 94 D HN 0.943 nan 8.370 nan 0.000 0.515 95 A N 0.300 123.060 122.820 -0.099 0.000 2.460 95 A HA 0.039 4.359 4.320 0.000 0.000 0.258 95 A C 0.881 178.394 177.584 -0.118 0.000 1.300 95 A CA -0.360 51.599 52.037 -0.130 0.000 0.913 95 A CB -0.158 18.711 19.000 -0.219 0.000 1.031 95 A HN -0.101 nan 8.150 nan 0.000 0.512 96 K N 0.335 120.687 120.400 -0.080 0.000 2.504 96 K HA 0.187 4.507 4.320 0.000 0.000 0.278 96 K C 1.252 177.830 176.600 -0.037 0.000 1.025 96 K CA 1.307 57.561 56.287 -0.055 0.000 1.093 96 K CB -0.083 32.395 32.500 -0.036 0.000 0.873 96 K HN 0.805 nan 8.250 nan 0.000 0.483 97 G N 2.255 111.042 108.800 -0.020 0.000 2.234 97 G HA2 -0.240 3.720 3.960 0.000 0.000 0.235 97 G HA3 -0.240 3.720 3.960 0.000 0.000 0.235 97 G C -0.046 174.866 174.900 0.021 0.000 0.997 97 G CA 0.131 45.233 45.100 0.004 0.000 0.623 97 G HN 0.620 nan 8.290 nan 0.000 0.514 98 S N 1.310 117.007 115.700 -0.006 0.000 2.560 98 S HA 0.526 4.996 4.470 0.000 0.000 0.284 98 S C 0.586 175.288 174.600 0.169 0.000 1.327 98 S CA 0.093 58.309 58.200 0.027 0.000 1.055 98 S CB 0.822 63.957 63.200 -0.109 0.000 0.868 98 S HN 0.543 nan 8.310 nan 0.000 0.506 99 R N 1.011 121.656 120.500 0.242 0.000 2.562 99 R HA 0.694 5.034 4.340 0.000 0.000 0.298 99 R C 0.331 176.811 176.300 0.301 0.000 0.961 99 R CA -0.653 55.614 56.100 0.278 0.000 0.881 99 R CB 1.994 32.396 30.300 0.170 0.000 1.159 99 R HN 0.722 nan 8.270 nan 0.000 0.450 100 G N 1.458 110.306 108.800 0.079 0.000 3.086 100 G HA2 0.700 4.660 3.960 0.000 0.000 0.282 100 G HA3 0.700 4.660 3.960 0.000 0.000 0.282 100 G C -1.510 173.323 174.900 -0.113 0.000 1.343 100 G CA -0.665 44.241 45.100 -0.324 0.000 0.895 100 G HN 0.453 nan 8.290 nan 0.000 0.557 101 F N -1.289 118.537 119.950 -0.207 0.000 2.601 101 F HA 0.713 5.241 4.527 0.000 0.000 0.309 101 F C -0.538 175.206 175.800 -0.093 0.000 1.089 101 F CA -1.592 56.356 58.000 -0.087 0.000 0.940 101 F CB 1.380 40.375 39.000 -0.009 0.000 1.273 101 F HN 0.352 nan 8.300 nan 0.000 0.450 102 V N 2.182 122.203 119.914 0.178 0.000 2.529 102 V HA 0.142 4.262 4.120 0.000 0.000 0.292 102 V C 1.049 177.285 176.094 0.237 0.000 1.028 102 V CA 0.782 63.147 62.300 0.109 0.000 1.074 102 V CB 0.660 32.550 31.823 0.112 0.000 0.958 102 V HN 1.096 nan 8.190 nan 0.000 0.481 103 T N 0.820 115.445 114.554 0.118 0.000 3.014 103 T HA 0.497 4.847 4.350 0.000 0.000 0.250 103 T C 0.703 175.473 174.700 0.118 0.000 1.060 103 T CA 0.457 62.655 62.100 0.164 0.000 1.040 103 T CB 0.569 69.486 68.868 0.080 0.000 0.971 103 T HN 1.162 nan 8.240 nan 0.000 0.497 104 G N 0.758 109.617 108.800 0.098 0.000 2.320 104 G HA2 0.517 4.477 3.960 0.000 0.000 0.296 104 G HA3 0.517 4.477 3.960 0.000 0.000 0.296 104 G C -2.341 172.628 174.900 0.114 0.000 1.306 104 G CA -0.933 44.230 45.100 0.104 0.000 0.836 104 G HN 0.547 nan 8.290 nan 0.000 0.517 105 K N -0.876 119.611 120.400 0.144 0.000 2.551 105 K HA 0.670 4.990 4.320 0.000 0.000 0.269 105 K C -1.988 174.756 176.600 0.241 0.000 0.949 105 K CA -1.116 55.271 56.287 0.167 0.000 0.849 105 K CB 2.557 35.129 32.500 0.120 0.000 1.411 105 K HN 0.709 nan 8.250 nan 0.000 0.432 106 H N 0.201 119.337 119.070 0.111 0.000 2.744 106 H HA 0.443 5.000 4.556 0.000 0.000 0.339 106 H C -0.663 174.684 175.328 0.031 0.000 1.004 106 H CA -0.083 56.026 56.048 0.102 0.000 1.257 106 H CB 1.696 31.505 29.762 0.078 0.000 1.552 106 H HN 0.914 nan 8.280 nan 0.000 0.522 107 G N 1.699 110.308 108.800 -0.317 0.000 2.562 107 G HA2 0.483 4.443 3.960 0.000 0.000 0.275 107 G HA3 0.483 4.443 3.960 0.000 0.000 0.275 107 G C 0.618 175.220 174.900 -0.496 0.000 1.196 107 G CA 0.101 45.024 45.100 -0.295 0.000 0.908 107 G HN 1.244 nan 8.290 nan 0.000 0.524 108 G N -1.126 107.502 108.800 -0.286 0.000 4.492 108 G HA2 -0.223 3.737 3.960 0.000 0.000 0.265 108 G HA3 -0.223 3.737 3.960 0.000 0.000 0.265 108 G C 1.585 176.335 174.900 -0.249 0.000 1.702 108 G CA 1.363 46.312 45.100 -0.252 0.000 1.266 108 G HN 1.890 nan 8.290 nan 0.000 0.643 109 V N -1.140 118.559 119.914 -0.358 0.000 2.759 109 V HA 0.153 4.273 4.120 0.000 0.000 0.256 109 V C 1.061 176.954 176.094 -0.336 0.000 1.080 109 V CA 1.853 63.922 62.300 -0.384 0.000 1.101 109 V CB -1.028 30.409 31.823 -0.644 0.000 0.698 109 V HN 1.349 nan 8.190 nan 0.000 0.477 110 N N 0.930 119.451 118.700 -0.297 0.000 2.688 110 N HA -0.178 4.562 4.740 0.000 0.000 0.261 110 N C -0.362 175.194 175.510 0.077 0.000 1.116 110 N CA 1.026 54.016 53.050 -0.100 0.000 0.689 110 N CB -2.030 36.431 38.487 -0.043 0.000 0.882 110 N HN 0.905 nan 8.380 nan 0.000 0.554 111 H N -1.137 117.944 119.070 0.018 0.000 2.469 111 H HA 0.564 5.120 4.556 0.000 0.000 0.342 111 H C 0.015 175.380 175.328 0.061 0.000 1.115 111 H CA -1.068 55.007 56.048 0.045 0.000 1.204 111 H CB 1.598 31.400 29.762 0.066 0.000 1.492 111 H HN -0.059 nan 8.280 nan 0.000 0.499 112 V N 5.081 125.093 119.914 0.164 0.000 2.472 112 V HA 0.215 4.335 4.120 0.000 0.000 0.290 112 V C -0.050 176.084 176.094 0.065 0.000 1.037 112 V CA -0.637 61.725 62.300 0.104 0.000 0.908 112 V CB 1.423 33.288 31.823 0.071 0.000 0.985 112 V HN 0.494 nan 8.190 nan 0.000 0.454 113 L N 5.157 126.413 121.223 0.054 0.000 2.317 113 L HA 0.760 5.100 4.340 0.000 0.000 0.281 113 L C -0.824 176.010 176.870 -0.061 0.000 1.024 113 L CA -0.738 54.106 54.840 0.007 0.000 0.810 113 L CB 1.858 43.940 42.059 0.038 0.000 1.240 113 L HN 0.330 nan 8.230 nan 0.000 0.427 114 V N 0.906 120.734 119.914 -0.143 0.000 2.686 114 V HA 0.264 4.384 4.120 0.000 0.000 0.306 114 V C -0.936 174.877 176.094 -0.469 0.000 1.065 114 V CA -0.706 61.396 62.300 -0.330 0.000 0.894 114 V CB 2.001 33.593 31.823 -0.386 0.000 1.004 114 V HN 0.711 nan 8.190 nan 0.000 0.424 115 H N 3.992 122.547 119.070 -0.858 0.000 2.552 115 H HA 0.681 5.238 4.556 0.000 0.000 0.311 115 H C -1.339 173.424 175.328 -0.940 0.000 1.071 115 H CA -0.207 55.317 56.048 -0.872 0.000 1.307 115 H CB 0.661 29.689 29.762 -1.224 0.000 1.416 115 H HN 0.435 nan 8.280 nan 0.000 0.464 116 F N 1.999 121.478 119.950 -0.785 0.000 2.523 116 F HA 0.276 4.803 4.527 0.000 0.000 0.329 116 F C 0.515 175.902 175.800 -0.689 0.000 1.061 116 F CA -1.122 56.555 58.000 -0.538 0.000 0.967 116 F CB 1.064 39.894 39.000 -0.284 0.000 1.218 116 F HN 0.468 nan 8.300 nan 0.000 0.480 117 E N 1.005 121.165 120.200 -0.068 0.000 2.415 117 E HA -0.065 4.285 4.350 0.000 0.000 0.262 117 E C 1.100 177.688 176.600 -0.019 0.000 1.038 117 E CA 0.220 56.616 56.400 -0.005 0.000 0.921 117 E CB 0.605 30.360 29.700 0.091 0.000 0.950 117 E HN 0.773 nan 8.360 nan 0.000 0.438 118 E N 2.151 122.357 120.200 0.009 0.000 2.097 118 E HA -0.277 4.073 4.350 0.000 0.000 0.196 118 E C 0.903 177.515 176.600 0.020 0.000 1.000 118 E CA 1.883 58.295 56.400 0.020 0.000 0.804 118 E CB 0.220 29.948 29.700 0.048 0.000 0.740 118 E HN 0.417 nan 8.360 nan 0.000 0.454 119 E N -0.030 120.181 120.200 0.019 0.000 2.160 119 E HA -0.170 4.180 4.350 0.000 0.000 0.195 119 E C 2.083 178.676 176.600 -0.012 0.000 0.991 119 E CA 1.253 57.658 56.400 0.009 0.000 0.810 119 E CB -0.185 29.523 29.700 0.013 0.000 0.742 119 E HN 0.164 nan 8.360 nan 0.000 0.466 120 V N 1.011 120.908 119.914 -0.028 0.000 2.427 120 V HA -0.221 3.899 4.120 0.000 0.000 0.248 120 V C 2.178 178.211 176.094 -0.102 0.000 1.051 120 V CA 1.384 63.628 62.300 -0.093 0.000 1.048 120 V CB -0.515 31.220 31.823 -0.147 0.000 0.666 120 V HN 0.274 nan 8.190 nan 0.000 0.456 121 L N 0.679 121.877 121.223 -0.042 0.000 2.131 121 L HA -0.099 4.241 4.340 0.000 0.000 0.210 121 L C 2.502 179.435 176.870 0.105 0.000 1.092 121 L CA 1.685 56.528 54.840 0.005 0.000 0.759 121 L CB -0.996 41.105 42.059 0.070 0.000 0.903 121 L HN 0.497 nan 8.230 nan 0.000 0.435 122 G N -0.587 108.261 108.800 0.079 0.000 2.679 122 G HA2 -0.142 3.818 3.960 0.000 0.000 0.212 122 G HA3 -0.142 3.818 3.960 0.000 0.000 0.212 122 G C 1.604 176.510 174.900 0.010 0.000 1.137 122 G CA 0.114 45.247 45.100 0.055 0.000 0.787 122 G HN 0.316 nan 8.290 nan 0.000 0.534 123 K N -0.641 119.745 120.400 -0.023 0.000 2.361 123 K HA 0.304 4.624 4.320 0.000 0.000 0.194 123 K C 0.741 177.304 176.600 -0.063 0.000 1.032 123 K CA -0.309 55.950 56.287 -0.048 0.000 1.048 123 K CB 0.273 32.731 32.500 -0.069 0.000 0.842 123 K HN 0.231 nan 8.250 nan 0.000 0.526 127 G N 3.236 112.011 108.800 -0.042 0.000 2.213 127 G HA2 -0.157 3.803 3.960 0.000 0.000 0.226 127 G HA3 -0.157 3.803 3.960 0.000 0.000 0.226 127 G C -0.140 174.741 174.900 -0.032 0.000 0.992 127 G CA 0.141 45.222 45.100 -0.031 0.000 0.632 127 G HN 0.708 nan 8.290 nan 0.000 0.511 128 D N 1.695 122.070 120.400 -0.042 0.000 2.443 128 D HA 0.375 5.016 4.640 0.000 0.000 0.239 128 D C 0.869 177.150 176.300 -0.032 0.000 1.136 128 D CA 0.388 54.361 54.000 -0.044 0.000 0.879 128 D CB 0.640 41.398 40.800 -0.069 0.000 1.195 128 D HN 0.378 nan 8.370 nan 0.000 0.443 129 K N 1.819 122.206 120.400 -0.023 0.000 2.270 129 K HA 0.311 4.631 4.320 0.000 0.000 0.276 129 K C -0.200 176.404 176.600 0.005 0.000 1.023 129 K CA -0.325 55.958 56.287 -0.007 0.000 0.955 129 K CB 1.083 33.581 32.500 -0.004 0.000 0.975 129 K HN 0.291 nan 8.250 nan 0.000 0.471 130 I N 3.631 124.215 120.570 0.023 0.000 2.533 130 I HA 0.220 4.390 4.170 0.000 0.000 0.290 130 I C -0.944 175.205 176.117 0.053 0.000 1.056 130 I CA -0.915 60.418 61.300 0.054 0.000 1.057 130 I CB 1.527 39.570 38.000 0.072 0.000 1.240 130 I HN 0.448 nan 8.210 nan 0.000 0.423 131 L N 7.951 129.213 121.223 0.065 0.000 2.298 131 L HA 0.606 4.946 4.340 0.000 0.000 0.284 131 L C -0.830 176.081 176.870 0.069 0.000 1.013 131 L CA -0.000 54.874 54.840 0.057 0.000 0.824 131 L CB 0.944 43.033 42.059 0.049 0.000 1.221 131 L HN 0.382 nan 8.230 nan 0.000 0.418 132 I N 5.130 125.737 120.570 0.062 0.000 2.336 132 I HA 0.307 4.477 4.170 0.000 0.000 0.292 132 I C 0.161 176.320 176.117 0.070 0.000 0.991 132 I CA -0.420 60.922 61.300 0.069 0.000 1.227 132 I CB 0.995 39.035 38.000 0.067 0.000 1.366 132 I HN 0.467 nan 8.210 nan 0.000 0.466 133 K N 6.436 126.883 120.400 0.078 0.000 2.150 133 K HA 0.460 4.780 4.320 0.000 0.000 0.261 133 K C -0.126 176.549 176.600 0.125 0.000 1.127 133 K CA -0.349 55.981 56.287 0.073 0.000 0.989 133 K CB 0.648 33.174 32.500 0.043 0.000 1.475 133 K HN 0.693 nan 8.250 nan 0.000 0.391 134 A N 2.708 125.604 122.820 0.126 0.000 2.450 134 A HA 0.271 4.591 4.320 0.000 0.000 0.255 134 A C -1.110 176.637 177.584 0.271 0.000 1.096 134 A CA -0.054 52.081 52.037 0.163 0.000 0.778 134 A CB -0.017 19.050 19.000 0.111 0.000 1.031 134 A HN 0.774 nan 8.150 nan 0.000 0.494 135 W N 1.781 123.093 121.300 0.020 0.000 3.775 135 W HA 0.500 5.160 4.660 0.000 0.000 0.315 135 W C 0.244 176.767 176.519 0.007 0.000 1.169 135 W CA 0.025 57.378 57.345 0.012 0.000 1.266 135 W CB 0.878 30.348 29.460 0.016 0.000 1.269 135 W HN 1.490 nan 8.180 nan 0.000 0.471 136 G N 3.019 111.655 108.800 -0.273 0.000 3.302 136 G HA2 -0.108 3.852 3.960 0.000 0.000 0.216 136 G HA3 -0.108 3.852 3.960 0.000 0.000 0.216 136 G C -0.130 174.633 174.900 -0.229 0.000 1.008 136 G CA -0.658 44.204 45.100 -0.396 0.000 0.852 136 G HN 0.267 nan 8.290 nan 0.000 0.485 137 Q N 0.748 120.481 119.800 -0.112 0.000 2.313 137 Q HA 0.479 4.820 4.340 0.000 0.000 0.266 137 Q C 1.198 177.155 176.000 -0.072 0.000 0.989 137 Q CA 1.106 56.861 55.803 -0.080 0.000 0.890 137 Q CB 1.148 29.866 28.738 -0.033 0.000 1.200 137 Q HN 1.405 nan 8.270 nan 0.000 0.396 138 G N 1.497 110.246 108.800 -0.084 0.000 2.231 138 G HA2 -0.251 3.709 3.960 0.000 0.000 0.206 138 G HA3 -0.251 3.709 3.960 0.000 0.000 0.206 138 G C -0.162 174.675 174.900 -0.105 0.000 0.996 138 G CA -0.183 44.875 45.100 -0.070 0.000 0.645 138 G HN 0.475 nan 8.290 nan 0.000 0.498 139 L N 1.868 122.991 121.223 -0.167 0.000 2.559 139 L HA 0.517 4.857 4.340 0.000 0.000 0.274 139 L C 0.370 177.125 176.870 -0.191 0.000 1.205 139 L CA 0.711 55.418 54.840 -0.221 0.000 0.907 139 L CB 0.231 42.084 42.059 -0.343 0.000 1.153 139 L HN 0.276 nan 8.230 nan 0.000 0.490 140 K N 5.601 125.906 120.400 -0.158 0.000 2.426 140 K HA 0.504 4.824 4.320 0.000 0.000 0.251 140 K C -1.314 175.226 176.600 -0.100 0.000 0.941 140 K CA -0.805 55.412 56.287 -0.117 0.000 0.808 140 K CB 1.795 34.254 32.500 -0.068 0.000 1.265 140 K HN 0.474 nan 8.250 nan 0.000 0.432 141 L N 4.694 125.881 121.223 -0.060 0.000 2.268 141 L HA 0.235 4.575 4.340 0.000 0.000 0.289 141 L C 1.171 178.062 176.870 0.035 0.000 1.064 141 L CA -0.300 54.554 54.840 0.023 0.000 0.824 141 L CB 0.269 42.390 42.059 0.104 0.000 1.202 141 L HN 0.570 nan 8.230 nan 0.000 0.433 142 L N 1.786 123.017 121.223 0.013 0.000 2.201 142 L HA -0.107 4.234 4.340 0.000 0.000 0.212 142 L C 1.282 178.120 176.870 -0.053 0.000 1.105 142 L CA 0.913 55.744 54.840 -0.015 0.000 0.775 142 L CB -0.138 41.913 42.059 -0.014 0.000 0.913 142 L HN 0.690 nan 8.230 nan 0.000 0.440 143 D N -1.678 118.666 120.400 -0.093 0.000 2.339 143 D HA 0.020 4.660 4.640 0.000 0.000 0.217 143 D C 0.543 176.489 176.300 -0.590 0.000 1.050 143 D CA 0.635 54.449 54.000 -0.309 0.000 0.856 143 D CB 0.290 40.863 40.800 -0.379 0.000 0.922 143 D HN 0.415 nan 8.370 nan 0.000 0.518 144 H N 0.109 119.180 119.070 0.001 0.000 2.439 144 H HA 0.156 4.712 4.556 0.000 0.000 0.230 144 H C -1.715 173.606 175.328 -0.011 0.000 1.420 144 H CA -1.122 54.926 56.048 0.001 0.000 1.305 144 H CB 1.328 31.096 29.762 0.011 0.000 1.667 144 H HN 0.017 nan 8.280 nan 0.000 0.515 145 P HA -0.128 nan 4.420 nan 0.000 0.222 145 P C 1.051 178.364 177.300 0.022 0.000 1.147 145 P CA 1.089 64.199 63.100 0.017 0.000 0.790 145 P CB 0.531 32.229 31.700 -0.003 0.000 0.780 146 D N -0.771 119.651 120.400 0.036 0.000 2.355 146 D HA 0.003 4.643 4.640 0.000 0.000 0.218 146 D C 0.048 176.359 176.300 0.018 0.000 1.004 146 D CA 0.266 54.281 54.000 0.026 0.000 0.880 146 D CB -0.011 40.806 40.800 0.028 0.000 0.911 146 D HN -0.082 nan 8.370 nan 0.000 0.528 147 V N 1.767 121.702 119.914 0.035 0.000 2.364 147 V HA 0.248 4.368 4.120 0.000 0.000 0.272 147 V C 0.274 176.355 176.094 -0.021 0.000 1.036 147 V CA -0.694 61.612 62.300 0.011 0.000 0.880 147 V CB 1.383 33.219 31.823 0.021 0.000 0.991 147 V HN -0.086 nan 8.190 nan 0.000 0.460 148 K N 3.694 124.061 120.400 -0.055 0.000 2.172 148 K HA 0.708 5.028 4.320 0.000 0.000 0.276 148 K C -0.293 176.248 176.600 -0.098 0.000 1.013 148 K CA -0.432 55.798 56.287 -0.095 0.000 0.913 148 K CB 1.984 34.396 32.500 -0.147 0.000 1.055 148 K HN 0.628 nan 8.250 nan 0.000 0.461 152 I N 1.255 121.796 120.570 -0.049 0.000 2.534 152 I HA 0.261 4.432 4.170 0.000 0.000 0.288 152 I C -0.691 175.361 176.117 -0.108 0.000 1.077 152 I CA -0.725 60.560 61.300 -0.026 0.000 1.051 152 I CB 1.631 39.656 38.000 0.042 0.000 1.234 152 I HN -0.057 nan 8.210 nan 0.000 0.425 153 D N 9.019 129.382 120.400 -0.061 0.000 2.487 153 D HA 0.065 4.705 4.640 0.000 0.000 0.243 153 D C -1.822 174.351 176.300 -0.212 0.000 1.154 153 D CA -1.021 52.899 54.000 -0.133 0.000 0.876 153 D CB 1.869 42.700 40.800 0.050 0.000 1.161 153 D HN 0.312 nan 8.370 nan 0.000 0.478 154 P HA -0.109 nan 4.420 nan 0.000 0.218 154 P C 0.638 177.892 177.300 -0.078 0.000 1.148 154 P CA 0.838 63.708 63.100 -0.384 0.000 0.822 154 P CB 0.348 31.624 31.700 -0.706 0.000 0.784 155 D N -0.917 119.482 120.400 -0.002 0.000 2.123 155 D HA -0.097 4.543 4.640 0.000 0.000 0.200 155 D C 1.854 178.184 176.300 0.050 0.000 0.976 155 D CA 0.783 54.847 54.000 0.106 0.000 0.831 155 D CB -0.782 40.141 40.800 0.205 0.000 0.974 155 D HN 0.061 nan 8.370 nan 0.000 0.469 156 L N 0.326 121.575 121.223 0.043 0.000 2.083 156 L HA -0.075 4.265 4.340 0.000 0.000 0.209 156 L C 2.028 178.900 176.870 0.003 0.000 1.083 156 L CA 1.229 56.075 54.840 0.010 0.000 0.752 156 L CB -0.880 41.192 42.059 0.022 0.000 0.899 156 L HN -0.080 nan 8.230 nan 0.000 0.433 157 F N 0.963 120.853 119.950 -0.100 0.000 2.154 157 F HA -0.251 4.276 4.527 0.000 0.000 0.301 157 F C 2.217 177.949 175.800 -0.113 0.000 1.087 157 F CA 2.043 59.980 58.000 -0.104 0.000 1.274 157 F CB -0.197 38.732 39.000 -0.119 0.000 1.009 157 F HN 0.255 nan 8.300 nan 0.000 0.485 158 E N -0.302 119.853 120.200 -0.075 0.000 2.478 158 E HA -0.115 4.236 4.350 0.000 0.000 0.198 158 E C 1.338 177.784 176.600 -0.256 0.000 1.046 158 E CA 0.571 56.871 56.400 -0.166 0.000 0.870 158 E CB -0.031 29.652 29.700 -0.029 0.000 0.818 158 E HN 0.467 nan 8.360 nan 0.000 0.527 159 K N 0.008 120.216 120.400 -0.320 0.000 2.358 159 K HA 0.178 4.498 4.320 0.000 0.000 0.200 159 K C 1.005 177.147 176.600 -0.764 0.000 1.030 159 K CA -0.064 55.917 56.287 -0.511 0.000 1.097 159 K CB 0.609 32.797 32.500 -0.521 0.000 0.862 159 K HN 0.102 nan 8.250 nan 0.000 0.534 160 L N 0.371 121.286 121.223 -0.515 0.000 2.599 160 L HA 0.090 4.430 4.340 0.000 0.000 0.230 160 L C 0.982 177.685 176.870 -0.279 0.000 1.141 160 L CA 0.436 55.053 54.840 -0.371 0.000 0.877 160 L CB -0.398 41.483 42.059 -0.295 0.000 1.009 160 L HN 0.446 nan 8.230 nan 0.000 0.447 161 G N 1.084 109.703 108.800 -0.302 0.000 2.143 161 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 161 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 161 G C 0.265 175.065 174.900 -0.167 0.000 0.991 161 G CA -0.171 44.812 45.100 -0.194 0.000 0.689 161 G HN 0.338 nan 8.290 nan 0.000 0.522 162 I N 0.812 121.241 120.570 -0.235 0.000 2.533 162 I HA 0.215 4.385 4.170 0.000 0.000 0.284 162 I C 0.744 176.774 176.117 -0.144 0.000 1.109 162 I CA 0.403 61.582 61.300 -0.203 0.000 1.412 162 I CB 0.771 38.563 38.000 -0.347 0.000 1.396 162 I HN 0.189 nan 8.210 nan 0.000 0.543 163 Q N 5.493 125.253 119.800 -0.068 0.000 2.337 163 Q HA 0.345 4.685 4.340 0.000 0.000 0.266 163 Q C -0.827 175.176 176.000 0.005 0.000 1.023 163 Q CA -0.753 55.018 55.803 -0.053 0.000 0.829 163 Q CB 2.568 31.253 28.738 -0.088 0.000 1.306 163 Q HN 0.479 nan 8.270 nan 0.000 0.449 164 E N 2.302 122.505 120.200 0.004 0.000 2.105 164 E HA 0.167 4.517 4.350 0.000 0.000 0.285 164 E C -1.080 175.550 176.600 0.050 0.000 1.055 164 E CA -0.235 56.196 56.400 0.051 0.000 0.843 164 E CB 0.555 30.309 29.700 0.090 0.000 1.067 164 E HN 0.163 nan 8.360 nan 0.000 0.398 165 K N 4.042 124.501 120.400 0.099 0.000 2.613 165 K HA 0.233 4.553 4.320 0.000 0.000 0.248 165 K C -1.073 175.597 176.600 0.117 0.000 0.959 165 K CA -0.485 55.826 56.287 0.041 0.000 0.855 165 K CB 0.499 32.914 32.500 -0.142 0.000 1.143 165 K HN 0.478 nan 8.250 nan 0.000 0.437 166 N N 3.498 122.249 118.700 0.085 0.000 2.816 166 N HA -0.158 4.582 4.740 0.000 0.000 0.247 166 N C 0.352 175.923 175.510 0.102 0.000 1.100 166 N CA 1.365 54.465 53.050 0.082 0.000 0.687 166 N CB -1.200 37.333 38.487 0.077 0.000 1.003 166 N HN 1.140 nan 8.380 nan 0.000 0.554 167 G N -0.886 107.996 108.800 0.137 0.000 2.175 167 G HA2 -0.363 3.597 3.960 0.000 0.000 0.265 167 G HA3 -0.363 3.597 3.960 0.000 0.000 0.265 167 G C 0.076 175.093 174.900 0.196 0.000 0.979 167 G CA 1.260 46.478 45.100 0.196 0.000 0.663 167 G HN 0.539 nan 8.290 nan 0.000 0.533 168 K N -0.377 120.100 120.400 0.129 0.000 2.259 168 K HA 0.681 5.001 4.320 0.000 0.000 0.252 168 K C -0.031 176.579 176.600 0.017 0.000 0.936 168 K CA -0.924 55.383 56.287 0.034 0.000 0.810 168 K CB 1.747 34.244 32.500 -0.005 0.000 1.143 168 K HN 0.144 nan 8.250 nan 0.000 0.427 169 I N 3.779 124.280 120.570 -0.115 0.000 2.306 169 I HA 0.159 4.329 4.170 0.000 0.000 0.288 169 I C -0.029 176.020 176.117 -0.113 0.000 1.036 169 I CA -0.569 60.663 61.300 -0.114 0.000 1.221 169 I CB 0.475 38.351 38.000 -0.206 0.000 1.385 169 I HN 0.403 nan 8.210 nan 0.000 0.472 170 H N 5.904 124.925 119.070 -0.082 0.000 2.620 170 H HA 0.400 4.956 4.556 0.000 0.000 0.313 170 H C -0.680 174.600 175.328 -0.080 0.000 1.075 170 H CA -0.460 55.548 56.048 -0.066 0.000 1.397 170 H CB 2.041 31.771 29.762 -0.055 0.000 1.446 170 H HN 0.234 nan 8.280 nan 0.000 0.493 171 V N 6.207 126.126 119.914 0.008 0.000 2.443 171 V HA 0.186 4.306 4.120 0.000 0.000 0.293 171 V C -2.299 173.786 176.094 -0.014 0.000 1.021 171 V CA -1.997 60.286 62.300 -0.027 0.000 0.848 171 V CB 1.718 33.516 31.823 -0.043 0.000 0.998 171 V HN 0.635 nan 8.190 nan 0.000 0.424 172 P HA 0.266 nan 4.420 nan 0.000 0.271 172 P C -0.642 176.657 177.300 -0.002 0.000 1.226 172 P CA 0.195 63.292 63.100 -0.004 0.000 0.765 172 P CB 0.889 32.588 31.700 -0.002 0.000 0.835 173 V N 1.321 121.235 119.914 -0.001 0.000 3.078 173 V HA 0.444 4.564 4.120 0.000 0.000 0.311 173 V C 0.924 177.017 176.094 -0.002 0.000 1.138 173 V CA -0.628 61.670 62.300 -0.002 0.000 1.007 173 V CB 1.757 33.573 31.823 -0.011 0.000 1.045 173 V HN 0.308 nan 8.190 nan 0.000 0.432 174 V N -1.028 118.885 119.914 -0.002 0.000 2.878 174 V HA 0.771 4.891 4.120 0.000 0.000 0.250 174 V C 0.774 176.863 176.094 -0.009 0.000 1.075 174 V CA 1.116 63.415 62.300 -0.003 0.000 1.096 174 V CB -0.242 31.582 31.823 0.001 0.000 0.724 174 V HN 2.102 nan 8.190 nan 0.000 0.467 175 A N -0.236 122.576 122.820 -0.015 0.000 2.604 175 A HA 0.743 5.063 4.320 0.000 0.000 0.295 175 A C -1.094 176.471 177.584 -0.033 0.000 1.067 175 A CA -0.966 51.057 52.037 -0.023 0.000 0.683 175 A CB 1.365 20.351 19.000 -0.024 0.000 1.281 175 A HN 0.322 nan 8.150 nan 0.000 0.407 176 K N 1.195 121.572 120.400 -0.039 0.000 2.358 176 K HA 0.661 4.981 4.320 0.000 0.000 0.260 176 K C -1.377 175.180 176.600 -0.072 0.000 0.956 176 K CA -0.150 56.107 56.287 -0.050 0.000 0.834 176 K CB 1.973 34.449 32.500 -0.040 0.000 1.102 176 K HN 0.547 nan 8.250 nan 0.000 0.431 177 I N 4.709 125.219 120.570 -0.100 0.000 2.378 177 I HA 0.273 4.443 4.170 0.000 0.000 0.291 177 I C -2.230 173.766 176.117 -0.201 0.000 0.992 177 I CA -2.646 58.565 61.300 -0.148 0.000 1.154 177 I CB 1.579 39.483 38.000 -0.160 0.000 1.315 177 I HN 0.310 nan 8.210 nan 0.000 0.448 178 P HA 0.053 nan 4.420 nan 0.000 0.269 178 P C 0.470 177.524 177.300 -0.409 0.000 1.209 178 P CA -0.128 62.764 63.100 -0.347 0.000 0.776 178 P CB 0.888 32.216 31.700 -0.620 0.000 0.876 179 A N 3.185 125.855 122.820 -0.250 0.000 1.927 179 A HA -0.199 4.121 4.320 0.000 0.000 0.220 179 A C 1.334 178.838 177.584 -0.133 0.000 1.185 179 A CA 1.374 53.256 52.037 -0.257 0.000 0.639 179 A CB -1.795 17.360 19.000 0.258 0.000 0.820 179 A HN 0.800 nan 8.150 nan 0.000 0.451 184 S N 0.876 116.548 115.700 -0.046 0.000 2.626 184 S HA 0.399 4.870 4.470 0.000 0.000 0.303 184 S C 1.462 176.152 174.600 0.150 0.000 1.256 184 S CA 1.884 60.056 58.200 -0.047 0.000 1.069 184 S CB -0.095 62.913 63.200 -0.320 0.000 0.807 184 S HN 2.501 nan 8.310 nan 0.000 0.500 185 G N 4.160 113.047 108.800 0.145 0.000 2.253 185 G HA2 -0.197 3.763 3.960 0.000 0.000 0.209 185 G HA3 -0.197 3.763 3.960 0.000 0.000 0.209 185 G C 0.234 175.184 174.900 0.084 0.000 0.997 185 G CA -0.165 45.029 45.100 0.157 0.000 0.640 185 G HN 0.779 nan 8.290 nan 0.000 0.496 186 I N 1.732 122.390 120.570 0.145 0.000 2.845 186 I HA 0.287 4.457 4.170 0.000 0.000 0.296 186 I C 1.802 177.910 176.117 -0.016 0.000 1.216 186 I CA 2.110 63.431 61.300 0.034 0.000 1.438 186 I CB 0.442 38.520 38.000 0.131 0.000 1.342 186 I HN 1.133 nan 8.210 nan 0.000 0.577 187 G N 4.074 112.831 108.800 -0.071 0.000 2.175 187 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 187 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 187 G C 0.442 175.316 174.900 -0.043 0.000 0.982 187 G CA -0.064 45.008 45.100 -0.046 0.000 0.641 187 G HN 1.038 nan 8.290 nan 0.000 0.527 188 A N 0.355 123.142 122.820 -0.055 0.000 2.520 188 A HA 0.662 4.982 4.320 0.000 0.000 0.235 188 A C 1.745 179.304 177.584 -0.042 0.000 1.065 188 A CA 1.484 53.496 52.037 -0.042 0.000 0.764 188 A CB 0.412 19.386 19.000 -0.043 0.000 1.002 188 A HN 1.290 nan 8.150 nan 0.000 0.502 189 S N 0.237 115.923 115.700 -0.024 0.000 2.383 189 S HA -0.061 4.409 4.470 0.000 0.000 0.229 189 S C 0.966 175.565 174.600 -0.002 0.000 1.030 189 S CA 1.760 59.953 58.200 -0.011 0.000 1.002 189 S CB -0.229 62.968 63.200 -0.006 0.000 0.829 189 S HN 1.198 nan 8.310 nan 0.000 0.467 190 S N -0.783 114.910 115.700 -0.013 0.000 2.614 190 S HA 0.414 4.884 4.470 0.000 0.000 0.275 190 S C 0.650 175.228 174.600 -0.037 0.000 1.161 190 S CA -0.125 58.069 58.200 -0.010 0.000 0.969 190 S CB 1.617 64.820 63.200 0.006 0.000 1.059 190 S HN 0.376 nan 8.310 nan 0.000 0.482 191 S N 3.564 119.228 115.700 -0.060 0.000 2.500 191 S HA -0.029 4.441 4.470 0.000 0.000 0.239 191 S C 1.704 176.285 174.600 -0.032 0.000 0.989 191 S CA 0.752 58.911 58.200 -0.069 0.000 0.951 191 S CB -0.365 62.778 63.200 -0.096 0.000 0.759 191 S HN 0.945 nan 8.310 nan 0.000 0.523 192 A N 1.556 124.359 122.820 -0.028 0.000 2.167 192 A HA 0.204 4.524 4.320 0.000 0.000 0.214 192 A C 2.029 179.615 177.584 0.004 0.000 1.151 192 A CA 0.911 52.939 52.037 -0.015 0.000 0.735 192 A CB -0.350 18.639 19.000 -0.019 0.000 0.802 192 A HN 0.761 nan 8.150 nan 0.000 0.467 193 S N -2.727 112.976 115.700 0.004 0.000 2.819 193 S HA 0.409 4.879 4.470 0.000 0.000 0.249 193 S C 0.153 174.762 174.600 0.016 0.000 1.030 193 S CA 0.373 58.580 58.200 0.012 0.000 1.052 193 S CB 0.018 63.222 63.200 0.005 0.000 1.017 193 S HN 0.360 nan 8.310 nan 0.000 0.576 194 T N 1.904 116.475 114.554 0.028 0.000 2.718 194 T HA 0.455 4.806 4.350 0.000 0.000 0.306 194 T C -2.387 172.379 174.700 0.109 0.000 1.485 194 T CA -0.534 61.596 62.100 0.049 0.000 0.997 194 T CB 1.534 70.415 68.868 0.021 0.000 1.504 194 T HN 0.338 nan 8.240 nan 0.000 0.497 195 D N 0.578 121.084 120.400 0.177 0.000 2.440 195 D HA 0.516 5.156 4.640 0.000 0.000 0.258 195 D C -0.578 175.936 176.300 0.357 0.000 1.092 195 D CA -0.463 53.700 54.000 0.271 0.000 1.016 195 D CB 0.827 41.819 40.800 0.319 0.000 1.141 195 D HN 0.801 nan 8.370 nan 0.000 0.552 196 Y N -2.782 117.593 120.300 0.125 0.000 2.588 196 Y HA 0.572 5.123 4.550 0.000 0.000 0.343 196 Y C -1.434 174.527 175.900 0.102 0.000 1.065 196 Y CA -1.414 56.761 58.100 0.125 0.000 1.038 196 Y CB 1.571 40.090 38.460 0.098 0.000 1.297 196 Y HN 0.018 nan 8.280 nan 0.000 0.467 197 D N 2.371 122.826 120.400 0.093 0.000 2.210 197 D HA 0.426 5.066 4.640 0.000 0.000 0.249 197 D C -0.019 176.195 176.300 -0.144 0.000 1.078 197 D CA -0.052 53.941 54.000 -0.011 0.000 0.875 197 D CB 1.756 42.614 40.800 0.097 0.000 1.175 197 D HN 0.548 nan 8.370 nan 0.000 0.440 201 S N 1.805 117.578 115.700 0.121 0.000 2.428 201 S HA 0.044 4.514 4.470 0.000 0.000 0.230 201 S C 0.510 175.180 174.600 0.117 0.000 1.014 201 S CA 1.394 59.683 58.200 0.148 0.000 0.957 201 S CB -0.347 62.900 63.200 0.079 0.000 0.784 201 S HN 0.731 nan 8.310 nan 0.000 0.499 202 N N 0.867 119.512 118.700 -0.091 0.000 2.242 202 N HA 0.424 5.164 4.740 0.000 0.000 0.292 202 N C -2.638 172.530 175.510 -0.571 0.000 1.125 202 N CA -1.833 50.978 53.050 -0.399 0.000 0.783 202 N CB 2.332 40.690 38.487 -0.214 0.000 1.558 202 N HN -0.093 nan 8.380 nan 0.000 0.472 203 P HA -0.071 nan 4.420 nan 0.000 0.223 203 P C 0.225 177.383 177.300 -0.236 0.000 1.151 203 P CA 1.167 63.956 63.100 -0.519 0.000 0.787 203 P CB 0.418 31.839 31.700 -0.465 0.000 0.788 204 E N 0.304 120.376 120.200 -0.214 0.000 2.204 204 E HA -0.144 4.206 4.350 0.000 0.000 0.195 204 E C 1.574 178.121 176.600 -0.088 0.000 0.990 204 E CA 0.939 57.266 56.400 -0.123 0.000 0.821 204 E CB -0.939 28.698 29.700 -0.104 0.000 0.750 204 E HN 0.289 nan 8.360 nan 0.000 0.477 205 D N -0.114 120.229 120.400 -0.094 0.000 2.263 205 D HA -0.121 4.519 4.640 0.000 0.000 0.208 205 D C 1.138 177.416 176.300 -0.036 0.000 0.971 205 D CA 0.813 54.785 54.000 -0.048 0.000 0.867 205 D CB 0.082 40.863 40.800 -0.032 0.000 0.929 205 D HN 0.269 nan 8.370 nan 0.000 0.492 206 L N -0.830 120.360 121.223 -0.054 0.000 2.667 206 L HA 0.270 4.611 4.340 0.000 0.000 0.232 206 L C 1.288 178.133 176.870 -0.041 0.000 1.138 206 L CA 0.034 54.848 54.840 -0.044 0.000 0.921 206 L CB 0.270 42.307 42.059 -0.037 0.000 1.180 206 L HN 0.009 nan 8.230 nan 0.000 0.487 207 G N 1.143 109.918 108.800 -0.042 0.000 2.147 207 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 207 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 207 G C 0.082 174.960 174.900 -0.037 0.000 1.005 207 G CA 0.277 45.356 45.100 -0.035 0.000 0.713 207 G HN 0.299 nan 8.290 nan 0.000 0.515 208 V N -4.371 115.514 119.914 -0.048 0.000 2.962 208 V HA 0.932 5.052 4.120 0.000 0.000 0.313 208 V C 1.043 177.100 176.094 -0.061 0.000 1.099 208 V CA -0.145 62.130 62.300 -0.043 0.000 0.971 208 V CB 1.214 33.020 31.823 -0.029 0.000 1.028 208 V HN 1.316 nan 8.190 nan 0.000 0.430 209 A N 1.191 123.982 122.820 -0.048 0.000 1.969 209 A HA 0.180 4.500 4.320 0.000 0.000 0.218 209 A C 0.754 178.300 177.584 -0.063 0.000 1.169 209 A CA 1.995 53.998 52.037 -0.057 0.000 0.635 209 A CB -0.499 18.477 19.000 -0.039 0.000 0.810 209 A HN 1.085 nan 8.150 nan 0.000 0.445 210 D N -2.744 117.635 120.400 -0.035 0.000 2.655 210 D HA 0.520 5.160 4.640 0.000 0.000 0.229 210 D C -1.810 174.519 176.300 0.048 0.000 1.229 210 D CA -0.390 53.613 54.000 0.004 0.000 0.807 210 D CB 1.458 42.270 40.800 0.021 0.000 1.514 210 D HN 0.003 nan 8.370 nan 0.000 0.444 211 L N 2.019 123.328 121.223 0.143 0.000 2.381 211 L HA 0.549 4.890 4.340 0.000 0.000 0.274 211 L C -0.953 176.004 176.870 0.145 0.000 0.988 211 L CA -0.326 54.604 54.840 0.150 0.000 0.824 211 L CB 1.397 43.594 42.059 0.231 0.000 1.263 211 L HN 0.311 nan 8.230 nan 0.000 0.410 212 K N 5.163 125.610 120.400 0.079 0.000 2.156 212 K HA 0.553 4.873 4.320 0.000 0.000 0.254 212 K C -0.975 175.646 176.600 0.035 0.000 0.950 212 K CA -0.883 55.444 56.287 0.067 0.000 0.849 212 K CB 1.762 34.292 32.500 0.050 0.000 1.100 212 K HN 0.505 nan 8.250 nan 0.000 0.434 213 L N 1.630 122.875 121.223 0.038 0.000 2.499 213 L HA 0.006 4.346 4.340 0.000 0.000 0.273 213 L C 1.325 178.204 176.870 0.016 0.000 1.195 213 L CA 0.869 55.718 54.840 0.014 0.000 0.882 213 L CB -0.113 41.959 42.059 0.021 0.000 1.133 213 L HN 1.131 nan 8.230 nan 0.000 0.483 214 G N 1.600 110.407 108.800 0.012 0.000 2.195 214 G HA2 -0.228 3.732 3.960 0.000 0.000 0.246 214 G HA3 -0.228 3.732 3.960 0.000 0.000 0.246 214 G C 0.087 174.989 174.900 0.003 0.000 0.984 214 G CA -0.277 44.832 45.100 0.015 0.000 0.633 214 G HN 0.609 nan 8.290 nan 0.000 0.525 215 D N 0.469 120.870 120.400 0.002 0.000 2.414 215 D HA 0.446 5.086 4.640 0.000 0.000 0.242 215 D C 0.998 177.302 176.300 0.008 0.000 1.129 215 D CA 0.130 54.131 54.000 0.002 0.000 0.885 215 D CB 0.717 41.521 40.800 0.006 0.000 1.198 215 D HN 0.354 nan 8.370 nan 0.000 0.437 216 I N 2.320 122.898 120.570 0.013 0.000 2.342 216 I HA 0.207 4.377 4.170 0.000 0.000 0.291 216 I C 0.260 176.379 176.117 0.003 0.000 1.010 216 I CA -0.678 60.631 61.300 0.016 0.000 1.308 216 I CB 0.979 38.995 38.000 0.027 0.000 1.400 216 I HN 0.057 nan 8.210 nan 0.000 0.488 217 V N 2.963 122.874 119.914 -0.004 0.000 3.001 217 V HA 0.942 5.062 4.120 0.000 0.000 0.314 217 V C -0.225 175.858 176.094 -0.018 0.000 1.099 217 V CA -0.826 61.463 62.300 -0.018 0.000 0.989 217 V CB 1.719 33.521 31.823 -0.035 0.000 1.040 217 V HN 0.744 nan 8.190 nan 0.000 0.434 218 A N 2.870 125.672 122.820 -0.029 0.000 2.324 218 A HA 0.899 5.219 4.320 0.000 0.000 0.330 218 A C -0.560 176.992 177.584 -0.053 0.000 1.165 218 A CA -0.731 51.288 52.037 -0.030 0.000 0.813 218 A CB 0.723 19.704 19.000 -0.032 0.000 1.197 218 A HN 0.891 nan 8.150 nan 0.000 0.484 219 I N 2.145 122.688 120.570 -0.044 0.000 2.355 219 I HA 0.197 4.367 4.170 0.000 0.000 0.288 219 I C -0.075 176.006 176.117 -0.059 0.000 0.999 219 I CA -0.209 61.040 61.300 -0.085 0.000 1.163 219 I CB 1.676 39.636 38.000 -0.067 0.000 1.316 219 I HN 0.716 nan 8.210 nan 0.000 0.454 220 Q N 5.297 125.042 119.800 -0.092 0.000 2.304 220 Q HA 0.126 4.466 4.340 0.000 0.000 0.260 220 Q C -0.348 175.633 176.000 -0.030 0.000 0.965 220 Q CA -0.094 55.678 55.803 -0.053 0.000 0.898 220 Q CB 0.679 29.389 28.738 -0.048 0.000 1.196 220 Q HN 0.523 nan 8.270 nan 0.000 0.402 221 D N 0.815 121.206 120.400 -0.015 0.000 3.041 221 D HA -0.187 4.453 4.640 0.000 0.000 0.220 221 D C -0.806 175.529 176.300 0.059 0.000 1.157 221 D CA 1.108 55.061 54.000 -0.079 0.000 0.876 221 D CB -1.236 39.503 40.800 -0.103 0.000 1.107 221 D HN 0.631 nan 8.370 nan 0.000 0.422 222 H N 0.335 119.374 119.070 -0.052 0.000 2.505 222 H HA 0.260 4.816 4.556 0.000 0.000 0.338 222 H C -0.425 174.898 175.328 -0.008 0.000 1.057 222 H CA -0.785 55.270 56.048 0.012 0.000 1.202 222 H CB 1.663 31.511 29.762 0.143 0.000 1.466 222 H HN -0.119 nan 8.280 nan 0.000 0.499 223 D N 2.466 122.868 120.400 0.004 0.000 2.274 223 D HA 0.059 4.699 4.640 0.000 0.000 0.239 223 D C -0.114 176.156 176.300 -0.050 0.000 1.104 223 D CA -0.300 53.685 54.000 -0.024 0.000 0.840 223 D CB 0.787 41.561 40.800 -0.043 0.000 1.100 223 D HN 0.568 nan 8.370 nan 0.000 0.477 224 N N 1.881 120.552 118.700 -0.049 0.000 2.416 224 N HA -0.023 4.718 4.740 0.000 0.000 0.267 224 N C 1.175 176.596 175.510 -0.149 0.000 1.294 224 N CA -0.004 52.991 53.050 -0.092 0.000 0.891 224 N CB 0.810 39.265 38.487 -0.053 0.000 1.238 224 N HN 0.371 nan 8.380 nan 0.000 0.508 225 S N -0.768 114.818 115.700 -0.190 0.000 2.402 225 S HA -0.030 4.440 4.470 0.000 0.000 0.229 225 S C 1.054 175.162 174.600 -0.821 0.000 1.021 225 S CA 0.873 58.803 58.200 -0.450 0.000 0.974 225 S CB -0.032 62.934 63.200 -0.391 0.000 0.800 225 S HN 0.285 nan 8.310 nan 0.000 0.484 226 Y N 1.285 121.554 120.300 -0.052 0.000 2.888 226 Y HA 0.586 5.136 4.550 0.000 0.000 0.125 226 Y C 1.838 177.698 175.900 -0.068 0.000 0.880 226 Y CA -0.514 57.555 58.100 -0.052 0.000 1.860 226 Y CB -0.678 37.756 38.460 -0.044 0.000 1.224 226 Y HN 0.297 nan 8.280 nan 0.000 0.288 227 G N 0.816 109.679 108.800 0.106 0.000 2.634 227 G HA2 0.389 4.350 3.960 0.000 0.000 0.255 227 G HA3 0.389 4.350 3.960 0.000 0.000 0.255 227 G C -0.915 173.926 174.900 -0.099 0.000 1.205 227 G CA -0.305 44.789 45.100 -0.009 0.000 0.884 227 G HN 0.077 nan 8.290 nan 0.000 0.549 228 V N 0.703 120.515 119.914 -0.170 0.000 2.498 228 V HA 0.544 4.665 4.120 0.000 0.000 0.279 228 V C 1.250 177.112 176.094 -0.387 0.000 1.048 228 V CA 1.023 63.108 62.300 -0.359 0.000 0.967 228 V CB 0.585 32.129 31.823 -0.465 0.000 0.988 228 V HN 1.773 nan 8.190 nan 0.000 0.473 229 G N 3.679 112.196 108.800 -0.472 0.000 2.171 229 G HA2 -0.228 3.732 3.960 0.000 0.000 0.238 229 G HA3 -0.228 3.732 3.960 0.000 0.000 0.238 229 G C 0.029 174.614 174.900 -0.524 0.000 1.039 229 G CA 0.161 44.996 45.100 -0.441 0.000 0.759 229 G HN 0.798 nan 8.290 nan 0.000 0.501 230 K N 0.453 120.652 120.400 -0.334 0.000 2.378 230 K HA 0.375 4.695 4.320 0.000 0.000 0.288 230 K C 0.310 176.776 176.600 -0.223 0.000 1.057 230 K CA -0.888 55.279 56.287 -0.200 0.000 0.971 230 K CB -0.276 32.170 32.500 -0.091 0.000 0.975 230 K HN 0.356 nan 8.250 nan 0.000 0.475 231 Y N 4.602 124.785 120.300 -0.196 0.000 2.569 231 Y HA 0.133 4.683 4.550 0.000 0.000 0.332 231 Y C -0.230 175.684 175.900 0.023 0.000 1.120 231 Y CA 0.371 58.462 58.100 -0.014 0.000 1.416 231 Y CB 0.417 38.920 38.460 0.072 0.000 1.210 231 Y HN 0.631 nan 8.280 nan 0.000 0.528 232 R N 5.893 125.981 120.500 -0.686 0.000 2.531 232 R HA 0.205 4.545 4.340 0.000 0.000 0.293 232 R C -1.235 174.735 176.300 -0.550 0.000 1.124 232 R CA -0.921 54.899 56.100 -0.466 0.000 0.945 232 R CB 0.764 30.956 30.300 -0.180 0.000 1.195 232 R HN 0.493 nan 8.270 nan 0.000 0.433 233 K N 2.167 122.291 120.400 -0.461 0.000 2.453 233 K HA 0.056 4.377 4.320 0.000 0.000 0.280 233 K C 0.750 177.276 176.600 -0.125 0.000 1.045 233 K CA 1.792 57.943 56.287 -0.228 0.000 1.059 233 K CB 0.678 33.171 32.500 -0.013 0.000 0.901 233 K HN 0.936 nan 8.250 nan 0.000 0.475 234 G N 2.096 110.837 108.800 -0.097 0.000 2.194 234 G HA2 -0.273 3.687 3.960 0.000 0.000 0.236 234 G HA3 -0.273 3.687 3.960 0.000 0.000 0.236 234 G C 0.299 175.164 174.900 -0.058 0.000 0.987 234 G CA 0.185 45.251 45.100 -0.056 0.000 0.635 234 G HN 0.882 nan 8.290 nan 0.000 0.520 235 A N -0.625 122.145 122.820 -0.083 0.000 2.366 235 A HA 0.782 5.102 4.320 0.000 0.000 0.249 235 A C 0.311 177.875 177.584 -0.033 0.000 1.084 235 A CA 0.601 52.605 52.037 -0.055 0.000 0.794 235 A CB 1.467 20.428 19.000 -0.064 0.000 1.034 235 A HN 1.718 nan 8.150 nan 0.000 0.491 236 V N 0.882 120.788 119.914 -0.015 0.000 2.888 236 V HA 0.684 4.804 4.120 0.000 0.000 0.309 236 V C -0.415 175.688 176.094 0.016 0.000 1.114 236 V CA -0.272 62.027 62.300 -0.003 0.000 0.940 236 V CB 2.536 34.346 31.823 -0.022 0.000 1.021 236 V HN 1.041 nan 8.190 nan 0.000 0.426 237 S N 6.212 121.935 115.700 0.038 0.000 2.536 237 S HA 0.734 5.204 4.470 0.000 0.000 0.298 237 S C -1.021 173.601 174.600 0.036 0.000 1.083 237 S CA -0.556 57.676 58.200 0.053 0.000 0.995 237 S CB 1.608 64.879 63.200 0.119 0.000 1.058 237 S HN 0.598 nan 8.310 nan 0.000 0.488 238 I N 2.244 122.836 120.570 0.037 0.000 2.441 238 I HA 0.696 4.867 4.170 0.000 0.000 0.295 238 I C 0.682 176.828 176.117 0.049 0.000 0.994 238 I CA -0.180 61.139 61.300 0.031 0.000 1.144 238 I CB 0.974 38.991 38.000 0.029 0.000 1.314 238 I HN 0.798 nan 8.210 nan 0.000 0.445 239 G N 4.645 113.469 108.800 0.039 0.000 2.727 239 G HA2 0.669 4.629 3.960 0.000 0.000 0.289 239 G HA3 0.669 4.629 3.960 0.000 0.000 0.289 239 G C -1.739 173.181 174.900 0.035 0.000 1.418 239 G CA -0.415 44.715 45.100 0.050 0.000 0.818 239 G HN 0.278 nan 8.290 nan 0.000 0.486 240 V N 0.138 120.077 119.914 0.041 0.000 2.555 240 V HA 0.450 4.571 4.120 0.000 0.000 0.302 240 V C 0.068 176.170 176.094 0.013 0.000 1.038 240 V CA -0.734 61.586 62.300 0.033 0.000 0.887 240 V CB 1.709 33.563 31.823 0.053 0.000 0.991 240 V HN 0.570 nan 8.190 nan 0.000 0.434 241 V N 5.624 125.533 119.914 -0.008 0.000 2.508 241 V HA 0.138 4.258 4.120 0.000 0.000 0.281 241 V C 0.950 177.023 176.094 -0.034 0.000 1.041 241 V CA 0.579 62.851 62.300 -0.047 0.000 1.016 241 V CB 1.231 33.021 31.823 -0.055 0.000 0.984 241 V HN 0.856 nan 8.190 nan 0.000 0.478 242 V N 1.623 121.502 119.914 -0.059 0.000 3.572 242 V HA 0.374 4.494 4.120 0.000 0.000 0.260 242 V C 0.579 176.692 176.094 0.032 0.000 1.324 242 V CA 0.606 62.913 62.300 0.011 0.000 1.068 242 V CB -0.288 31.586 31.823 0.086 0.000 0.837 242 V HN 0.970 nan 8.190 nan 0.000 0.450 243 H N 0.162 119.199 119.070 -0.056 0.000 2.977 243 H HA 0.679 5.236 4.556 0.000 0.000 0.350 243 H C -0.423 174.821 175.328 -0.139 0.000 1.238 243 H CA 0.143 56.126 56.048 -0.110 0.000 1.124 243 H CB 1.626 31.282 29.762 -0.175 0.000 1.866 243 H HN 0.285 nan 8.280 nan 0.000 0.550 244 S N 0.815 116.568 115.700 0.089 0.000 2.634 244 S HA 0.516 4.986 4.470 0.000 0.000 0.261 244 S C 0.666 175.214 174.600 -0.086 0.000 1.271 244 S CA -0.236 57.943 58.200 -0.034 0.000 0.985 244 S CB 0.543 63.740 63.200 -0.004 0.000 0.968 244 S HN 0.933 nan 8.310 nan 0.000 0.568 245 A N -0.009 122.656 122.820 -0.259 0.000 2.492 245 A HA 0.451 4.771 4.320 0.000 0.000 0.236 245 A C 0.313 177.824 177.584 -0.122 0.000 1.078 245 A CA -0.299 51.561 52.037 -0.295 0.000 0.773 245 A CB -0.928 17.834 19.000 -0.397 0.000 1.023 245 A HN 0.965 nan 8.150 nan 0.000 0.504 246 C N -0.128 119.115 119.300 -0.095 0.000 2.889 246 C HA 0.554 5.015 4.460 0.000 0.000 0.307 246 C C 1.599 176.588 174.990 -0.002 0.000 1.251 246 C CA 0.051 58.996 59.018 -0.122 0.000 1.593 246 C CB 1.478 29.058 27.740 -0.267 0.000 2.104 246 C HN 1.037 nan 8.230 nan 0.000 0.476 247 V N -0.545 119.378 119.914 0.016 0.000 3.307 247 V HA 0.183 4.303 4.120 0.000 0.000 0.253 247 V C 0.722 176.861 176.094 0.076 0.000 1.149 247 V CA 0.732 63.066 62.300 0.056 0.000 1.112 247 V CB -0.322 31.537 31.823 0.059 0.000 0.777 247 V HN 0.693 nan 8.190 nan 0.000 0.464 248 S N 1.461 117.215 115.700 0.091 0.000 2.616 248 S HA 0.776 5.246 4.470 0.000 0.000 0.277 248 S C 0.471 175.196 174.600 0.208 0.000 1.234 248 S CA 0.069 58.351 58.200 0.136 0.000 1.028 248 S CB 1.360 64.635 63.200 0.124 0.000 0.988 248 S HN 0.923 nan 8.310 nan 0.000 0.522 249 A N 1.109 124.033 122.820 0.173 0.000 2.567 249 A HA 0.461 4.781 4.320 0.000 0.000 0.240 249 A C 1.482 179.168 177.584 0.169 0.000 1.053 249 A CA 0.415 52.538 52.037 0.143 0.000 0.755 249 A CB -1.183 17.876 19.000 0.098 0.000 0.978 249 A HN 1.862 nan 8.150 nan 0.000 0.507 250 G N 1.624 110.472 108.800 0.080 0.000 2.179 250 G HA2 -0.183 3.777 3.960 0.000 0.000 0.260 250 G HA3 -0.183 3.777 3.960 0.000 0.000 0.260 250 G C 0.172 174.962 174.900 -0.184 0.000 0.977 250 G CA 0.545 45.621 45.100 -0.041 0.000 0.641 250 G HN 1.095 nan 8.290 nan 0.000 0.533 251 H N -0.298 118.820 119.070 0.081 0.000 2.737 251 H HA 0.726 5.283 4.556 0.000 0.000 0.358 251 H C 0.610 175.945 175.328 0.011 0.000 1.187 251 H CA 0.215 56.306 56.048 0.071 0.000 1.221 251 H CB 1.935 31.741 29.762 0.073 0.000 1.799 251 H HN 0.973 nan 8.280 nan 0.000 0.568 252 G N 0.306 109.174 108.800 0.114 0.000 2.323 252 G HA2 0.105 4.066 3.960 0.000 0.000 0.291 252 G HA3 0.105 4.066 3.960 0.000 0.000 0.291 252 G C -3.191 171.640 174.900 -0.115 0.000 1.278 252 G CA -1.024 44.071 45.100 -0.008 0.000 0.860 252 G HN 0.255 nan 8.290 nan 0.000 0.504 253 P HA 0.336 nan 4.420 nan 0.000 0.264 253 P C 0.610 177.583 177.300 -0.545 0.000 1.193 253 P CA 0.650 63.473 63.100 -0.462 0.000 0.763 253 P CB 0.728 32.226 31.700 -0.336 0.000 0.810 254 G N 2.300 110.455 108.800 -1.075 0.000 2.467 254 G HA2 0.440 4.400 3.960 0.000 0.000 0.257 254 G HA3 0.440 4.400 3.960 0.000 0.000 0.257 254 G C -0.876 173.899 174.900 -0.209 0.000 1.227 254 G CA -0.255 44.537 45.100 -0.514 0.000 0.835 254 G HN 0.360 nan 8.290 nan 0.000 0.556 255 V N 1.987 121.867 119.914 -0.057 0.000 2.487 255 V HA 0.323 4.443 4.120 0.000 0.000 0.298 255 V C -0.119 176.051 176.094 0.126 0.000 1.028 255 V CA -0.733 61.563 62.300 -0.005 0.000 0.860 255 V CB 1.821 33.594 31.823 -0.083 0.000 0.991 255 V HN 0.533 nan 8.190 nan 0.000 0.427 256 V N 5.551 125.532 119.914 0.111 0.000 2.383 256 V HA 0.317 4.437 4.120 0.000 0.000 0.275 256 V C 0.179 176.342 176.094 0.115 0.000 1.036 256 V CA -0.525 61.854 62.300 0.131 0.000 0.889 256 V CB 1.770 33.658 31.823 0.109 0.000 0.985 256 V HN 0.646 nan 8.190 nan 0.000 0.459 257 V N 7.211 127.204 119.914 0.132 0.000 2.572 257 V HA 0.289 4.409 4.120 0.000 0.000 0.291 257 V C 0.314 176.443 176.094 0.058 0.000 1.039 257 V CA 0.184 62.546 62.300 0.103 0.000 1.055 257 V CB 0.683 32.567 31.823 0.102 0.000 0.969 257 V HN 0.784 nan 8.190 nan 0.000 0.482 261 G N 2.680 111.467 108.800 -0.022 0.000 2.364 261 G HA2 0.462 4.423 3.960 0.000 0.000 0.286 261 G HA3 0.462 4.423 3.960 0.000 0.000 0.286 261 G C -2.035 172.853 174.900 -0.020 0.000 1.241 261 G CA -0.599 44.489 45.100 -0.021 0.000 0.887 261 G HN 0.674 nan 8.290 nan 0.000 0.484 262 D N 0.597 120.987 120.400 -0.017 0.000 2.264 262 D HA 0.304 4.944 4.640 0.000 0.000 0.249 262 D C 1.497 177.780 176.300 -0.028 0.000 1.070 262 D CA -0.025 53.962 54.000 -0.020 0.000 0.912 262 D CB 1.811 42.604 40.800 -0.012 0.000 1.193 262 D HN 0.696 nan 8.370 nan 0.000 0.427 263 E N -0.264 119.917 120.200 -0.031 0.000 2.338 263 E HA -0.173 4.178 4.350 0.000 0.000 0.197 263 E C 1.142 177.717 176.600 -0.040 0.000 1.007 263 E CA 0.845 57.222 56.400 -0.038 0.000 0.849 263 E CB -0.037 29.642 29.700 -0.033 0.000 0.774 263 E HN 0.284 nan 8.360 nan 0.000 0.506 264 S N 0.584 116.267 115.700 -0.028 0.000 2.474 264 S HA -0.050 4.420 4.470 0.000 0.000 0.235 264 S C 1.660 176.245 174.600 -0.025 0.000 0.997 264 S CA 0.740 58.927 58.200 -0.022 0.000 0.949 264 S CB 0.011 63.207 63.200 -0.008 0.000 0.766 264 S HN 0.280 nan 8.310 nan 0.000 0.517 265 K N -0.124 120.258 120.400 -0.030 0.000 2.424 265 K HA 0.419 4.739 4.320 0.000 0.000 0.198 265 K C -0.107 176.447 176.600 -0.076 0.000 1.190 265 K CA 0.189 56.460 56.287 -0.027 0.000 0.935 265 K CB 0.568 33.071 32.500 0.005 0.000 1.087 265 K HN 0.334 nan 8.250 nan 0.000 0.524 266 I N 3.049 123.570 120.570 -0.082 0.000 2.355 266 I HA 0.239 4.409 4.170 0.000 0.000 0.288 266 I C -0.746 175.293 176.117 -0.130 0.000 0.999 266 I CA -0.601 60.637 61.300 -0.103 0.000 1.163 266 I CB 1.443 39.406 38.000 -0.063 0.000 1.316 266 I HN -0.087 nan 8.210 nan 0.000 0.454 267 L N 8.315 129.416 121.223 -0.204 0.000 2.337 267 L HA 0.438 4.778 4.340 0.000 0.000 0.269 267 L C -2.507 174.272 176.870 -0.152 0.000 1.018 267 L CA -1.765 52.940 54.840 -0.226 0.000 0.876 267 L CB 1.047 42.840 42.059 -0.443 0.000 1.236 267 L HN 0.215 nan 8.230 nan 0.000 0.436 268 P HA 0.219 nan 4.420 nan 0.000 0.276 268 P C -0.838 176.444 177.300 -0.031 0.000 1.230 268 P CA -0.115 62.955 63.100 -0.049 0.000 0.776 268 P CB 0.925 32.601 31.700 -0.039 0.000 0.888 269 E N 1.065 121.260 120.200 -0.008 0.000 2.218 269 E HA 0.187 4.537 4.350 0.000 0.000 0.263 269 E C -0.770 175.833 176.600 0.005 0.000 0.879 269 E CA -0.651 55.755 56.400 0.011 0.000 0.762 269 E CB 1.569 31.297 29.700 0.048 0.000 1.166 269 E HN 0.411 nan 8.360 nan 0.000 0.415 270 E N 2.756 122.957 120.200 0.001 0.000 2.257 270 E HA 0.203 4.553 4.350 0.000 0.000 0.278 270 E C -0.562 176.039 176.600 0.001 0.000 1.049 270 E CA -0.396 56.003 56.400 -0.002 0.000 0.876 270 E CB 0.726 30.423 29.700 -0.005 0.000 1.035 270 E HN 0.303 nan 8.360 nan 0.000 0.419 271 V N 1.269 121.184 119.914 0.001 0.000 3.126 271 V HA 0.378 4.498 4.120 0.000 0.000 0.314 271 V C 0.808 176.902 176.094 0.001 0.000 1.138 271 V CA -0.845 61.456 62.300 0.003 0.000 1.034 271 V CB 1.785 33.612 31.823 0.007 0.000 1.075 271 V HN 0.546 nan 8.190 nan 0.000 0.442 272 E N 0.561 120.762 120.200 0.001 0.000 2.106 272 E HA 0.041 4.391 4.350 0.000 0.000 0.192 272 E C 0.944 177.543 176.600 -0.000 0.000 0.984 272 E CA 1.280 57.680 56.400 -0.001 0.000 0.806 272 E CB 0.121 29.820 29.700 -0.002 0.000 0.750 272 E HN 0.682 nan 8.360 nan 0.000 0.458 273 R N -1.109 119.393 120.500 0.003 0.000 2.533 273 R HA 0.639 4.979 4.340 0.000 0.000 0.288 273 R C -1.846 174.461 176.300 0.012 0.000 1.039 273 R CA -0.097 56.003 56.100 0.000 0.000 0.909 273 R CB 1.715 32.010 30.300 -0.007 0.000 1.195 273 R HN -0.018 nan 8.270 nan 0.000 0.438 274 A N 4.496 127.322 122.820 0.009 0.000 2.768 274 A HA 0.349 4.670 4.320 0.000 0.000 0.298 274 A C -1.675 175.914 177.584 0.008 0.000 1.159 274 A CA -0.718 51.340 52.037 0.035 0.000 0.783 274 A CB 0.857 19.880 19.000 0.038 0.000 1.333 274 A HN 0.645 nan 8.150 nan 0.000 0.412 275 N N 2.448 121.114 118.700 -0.057 0.000 2.336 275 N HA 0.288 5.028 4.740 0.000 0.000 0.290 275 N C 0.896 176.248 175.510 -0.264 0.000 1.058 275 N CA -0.433 52.549 53.050 -0.114 0.000 0.865 275 N CB 1.786 40.201 38.487 -0.119 0.000 1.581 275 N HN 0.652 nan 8.380 nan 0.000 0.480 276 I N 1.126 121.618 120.570 -0.131 0.000 2.614 276 I HA -0.138 4.032 4.170 0.000 0.000 0.258 276 I C 1.836 177.782 176.117 -0.285 0.000 1.189 276 I CA 1.216 62.434 61.300 -0.137 0.000 1.462 276 I CB -0.192 37.814 38.000 0.011 0.000 1.092 276 I HN 0.417 nan 8.210 nan 0.000 0.442 277 S N 1.103 116.669 115.700 -0.224 0.000 2.419 277 S HA -0.212 4.258 4.470 0.000 0.000 0.233 277 S C 1.472 175.879 174.600 -0.321 0.000 1.016 277 S CA 1.409 59.491 58.200 -0.198 0.000 0.974 277 S CB -0.705 62.424 63.200 -0.119 0.000 0.786 277 S HN 0.515 nan 8.310 nan 0.000 0.492 278 D N 0.744 120.817 120.400 -0.546 0.000 2.350 278 D HA -0.032 4.608 4.640 0.000 0.000 0.216 278 D C -0.164 175.794 176.300 -0.571 0.000 0.968 278 D CA 0.886 54.510 54.000 -0.626 0.000 0.894 278 D CB -0.208 40.116 40.800 -0.793 0.000 0.909 278 D HN 0.702 nan 8.370 nan 0.000 0.520 279 Y N -0.198 120.017 120.300 -0.143 0.000 2.578 279 Y HA 0.483 5.033 4.550 0.000 0.000 0.317 279 Y C -0.081 175.647 175.900 -0.287 0.000 0.940 279 Y CA -0.776 57.222 58.100 -0.171 0.000 1.174 279 Y CB 0.367 38.739 38.460 -0.147 0.000 1.198 279 Y HN -0.298 nan 8.280 nan 0.000 0.597 280 L N 0.000 121.068 121.223 -0.259 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.517 54.840 -0.538 0.000 0.813 280 L CB 0.000 41.142 42.059 -1.529 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502