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_E 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 LV 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 0.000 175.361 175.328 0.056 0.000 0.993 0 H CA 0.000 56.063 56.048 0.024 0.000 1.023 0 H CB 0.000 29.777 29.762 0.025 0.000 1.292 3 T N -1.482 113.108 114.554 0.060 0.000 2.888 3 T HA 0.316 4.666 4.350 -0.000 0.000 0.288 3 T C 0.422 175.133 174.700 0.017 0.000 1.063 3 T CA -0.838 61.276 62.100 0.023 0.000 1.010 3 T CB 1.425 70.294 68.868 0.001 0.000 1.214 3 T HN 0.574 nan 8.240 nan 0.000 0.533 4 N N 0.440 119.137 118.700 -0.005 0.000 2.327 4 N HA 0.006 4.746 4.740 -0.000 0.000 0.231 4 N C 1.370 176.894 175.510 0.024 0.000 1.130 4 N CA -0.472 52.582 53.050 0.008 0.000 0.845 4 N CB -0.005 38.480 38.487 -0.005 0.000 1.073 4 N HN 0.797 nan 8.380 nan 0.000 0.496 5 K N 1.852 122.273 120.400 0.035 0.000 2.144 5 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 5 K C 0.790 177.485 176.600 0.159 0.000 1.047 5 K CA 1.989 58.330 56.287 0.090 0.000 0.927 5 K CB -0.612 31.968 32.500 0.133 0.000 0.716 5 K HN 0.482 nan 8.250 nan 0.000 0.454 6 D N 0.782 121.249 120.400 0.111 0.000 2.218 6 D HA -0.200 4.440 4.640 -0.000 0.000 0.204 6 D C 1.506 177.859 176.300 0.088 0.000 0.976 6 D CA 0.822 54.882 54.000 0.100 0.000 0.853 6 D CB -0.311 40.528 40.800 0.064 0.000 0.939 6 D HN 0.385 nan 8.370 nan 0.000 0.481 7 R N -0.592 119.952 120.500 0.074 0.000 2.299 7 R HA 0.128 4.468 4.340 -0.000 0.000 0.197 7 R C 0.126 176.478 176.300 0.086 0.000 0.971 7 R CA -0.364 55.774 56.100 0.062 0.000 1.030 7 R CB 0.111 30.434 30.300 0.039 0.000 0.932 7 R HN 0.111 nan 8.270 nan 0.000 0.477 8 L N 0.907 122.213 121.223 0.137 0.000 2.397 8 L HA 0.135 4.475 4.340 -0.000 0.000 0.271 8 L C 0.064 177.070 176.870 0.226 0.000 1.148 8 L CA -0.226 54.724 54.840 0.183 0.000 0.825 8 L CB 1.335 43.539 42.059 0.242 0.000 1.117 8 L HN -0.226 nan 8.230 nan 0.000 0.456 9 V N 4.369 124.399 119.914 0.193 0.000 2.427 9 V HA 0.483 4.603 4.120 -0.000 0.000 0.286 9 V C 0.233 176.458 176.094 0.219 0.000 1.034 9 V CA -0.789 61.603 62.300 0.154 0.000 0.893 9 V CB 1.546 33.425 31.823 0.093 0.000 0.982 9 V HN 0.705 nan 8.190 nan 0.000 0.452 10 R N 4.881 125.455 120.500 0.122 0.000 2.387 10 R HA 0.775 5.115 4.340 -0.000 0.000 0.314 10 R C -1.418 174.906 176.300 0.041 0.000 0.958 10 R CA -0.458 55.689 56.100 0.078 0.000 0.846 10 R CB 1.347 31.552 30.300 -0.159 0.000 1.147 10 R HN 0.779 nan 8.270 nan 0.000 0.447 11 I N 2.606 123.215 120.570 0.065 0.000 2.827 11 I HA 0.233 4.402 4.170 -0.000 0.000 0.298 11 I C -0.720 175.422 176.117 0.043 0.000 1.235 11 I CA -0.675 60.652 61.300 0.045 0.000 1.021 11 I CB 2.551 40.582 38.000 0.052 0.000 1.259 11 I HN 0.854 nan 8.210 nan 0.000 0.427 12 S N 5.838 121.555 115.700 0.028 0.000 2.465 12 S HA 0.426 4.896 4.470 -0.000 0.000 0.280 12 S C -0.603 174.016 174.600 0.031 0.000 1.232 12 S CA -0.556 57.660 58.200 0.026 0.000 1.066 12 S CB 0.746 63.956 63.200 0.016 0.000 0.929 12 S HN 0.352 nan 8.310 nan 0.000 0.494 13 V N 4.945 124.881 119.914 0.037 0.000 2.384 13 V HA 0.512 4.632 4.120 -0.000 0.000 0.287 13 V C 0.172 176.286 176.094 0.032 0.000 1.020 13 V CA -0.663 61.659 62.300 0.037 0.000 0.850 13 V CB 1.388 33.239 31.823 0.047 0.000 0.987 13 V HN 0.947 nan 8.190 nan 0.000 0.436 14 V N 2.921 122.851 119.914 0.027 0.000 2.769 14 V HA 1.134 5.254 4.120 -0.000 0.000 0.312 14 V C 0.252 176.360 176.094 0.024 0.000 1.058 14 V CA 0.122 62.436 62.300 0.023 0.000 0.952 14 V CB 1.470 33.303 31.823 0.017 0.000 1.019 14 V HN 0.944 nan 8.190 nan 0.000 0.445 15 G N 2.275 111.087 108.800 0.021 0.000 2.753 15 G HA2 0.742 4.702 3.960 -0.000 0.000 0.303 15 G HA3 0.742 4.702 3.960 -0.000 0.000 0.303 15 G C -1.271 173.633 174.900 0.007 0.000 1.242 15 G CA -0.113 44.997 45.100 0.016 0.000 0.810 15 G HN 1.270 nan 8.290 nan 0.000 0.515 16 E N -1.264 118.933 120.200 -0.004 0.000 2.413 16 E HA 0.537 4.887 4.350 -0.000 0.000 0.277 16 E C -1.188 175.389 176.600 -0.038 0.000 0.958 16 E CA -0.984 55.406 56.400 -0.017 0.000 0.779 16 E CB 1.999 31.688 29.700 -0.018 0.000 1.278 16 E HN 0.408 nan 8.360 nan 0.000 0.456 17 I N 1.688 122.230 120.570 -0.047 0.000 2.598 17 I HA 0.191 4.361 4.170 -0.000 0.000 0.284 17 I C 0.437 176.497 176.117 -0.096 0.000 1.140 17 I CA -0.008 61.248 61.300 -0.073 0.000 1.420 17 I CB 0.724 38.681 38.000 -0.071 0.000 1.387 17 I HN 0.622 nan 8.210 nan 0.000 0.553 18 A N 9.695 132.417 122.820 -0.163 0.000 2.340 18 A HA 0.580 4.900 4.320 -0.000 0.000 0.268 18 A C -2.215 175.295 177.584 -0.124 0.000 1.100 18 A CA -1.362 50.563 52.037 -0.187 0.000 0.803 18 A CB -0.020 18.684 19.000 -0.492 0.000 1.043 18 A HN 0.472 nan 8.150 nan 0.000 0.488 19 P HA 0.300 nan 4.420 nan 0.000 0.274 19 P C -0.196 177.091 177.300 -0.021 0.000 1.246 19 P CA -0.078 63.001 63.100 -0.035 0.000 0.795 19 P CB 0.672 32.365 31.700 -0.011 0.000 1.006 20 A N 2.154 124.965 122.820 -0.014 0.000 2.511 20 A HA 0.186 4.506 4.320 -0.000 0.000 0.242 20 A C 0.450 178.046 177.584 0.019 0.000 1.069 20 A CA 0.449 52.487 52.037 0.003 0.000 0.763 20 A CB -0.498 18.500 19.000 -0.002 0.000 1.001 20 A HN 0.479 nan 8.150 nan 0.000 0.498 24 S N 0.113 115.812 115.700 -0.001 0.000 2.550 24 S HA 0.414 4.884 4.470 -0.000 0.000 0.270 24 S C -2.165 172.410 174.600 -0.042 0.000 1.145 24 S CA -1.177 57.024 58.200 0.003 0.000 0.852 24 S CB 1.711 64.948 63.200 0.061 0.000 1.119 24 S HN -0.049 nan 8.310 nan 0.000 0.465 25 P HA 0.050 nan 4.420 nan 0.000 0.221 25 P C -0.390 176.774 177.300 -0.226 0.000 1.150 25 P CA 0.916 63.875 63.100 -0.235 0.000 0.800 25 P CB -0.127 31.323 31.700 -0.417 0.000 0.787 26 Y N 0.095 120.402 120.300 0.011 0.000 2.308 26 Y HA 0.355 4.905 4.550 -0.000 0.000 0.329 26 Y C 0.910 176.817 175.900 0.012 0.000 1.111 26 Y CA -0.653 57.455 58.100 0.013 0.000 1.179 26 Y CB 1.112 39.580 38.460 0.013 0.000 1.201 26 Y HN -0.236 nan 8.280 nan 0.000 0.483 27 S N 2.088 117.905 115.700 0.195 0.000 2.451 27 S HA 0.513 4.983 4.470 -0.000 0.000 0.301 27 S C -0.710 173.950 174.600 0.100 0.000 1.116 27 S CA -0.815 57.454 58.200 0.115 0.000 1.093 27 S CB 1.047 64.298 63.200 0.086 0.000 1.017 27 S HN 0.345 nan 8.310 nan 0.000 0.482 28 V N 4.122 124.077 119.914 0.069 0.000 2.461 28 V HA 0.354 4.474 4.120 -0.000 0.000 0.275 28 V C 1.036 177.158 176.094 0.046 0.000 1.047 28 V CA -0.577 61.750 62.300 0.044 0.000 0.955 28 V CB 1.050 32.893 31.823 0.034 0.000 0.988 28 V HN 1.029 nan 8.190 nan 0.000 0.471 29 T N 0.859 115.437 114.554 0.040 0.000 2.824 29 T HA 0.153 4.503 4.350 -0.000 0.000 0.277 29 T C 1.426 176.153 174.700 0.045 0.000 0.975 29 T CA 0.216 62.343 62.100 0.045 0.000 0.966 29 T CB 1.132 70.024 68.868 0.039 0.000 1.054 29 T HN 0.809 nan 8.240 nan 0.000 0.533 30 T N -1.803 112.781 114.554 0.051 0.000 2.962 30 T HA -0.007 4.343 4.350 -0.000 0.000 0.270 30 T C 1.170 175.891 174.700 0.035 0.000 1.088 30 T CA 0.876 63.006 62.100 0.049 0.000 1.127 30 T CB -0.435 68.465 68.868 0.053 0.000 0.883 30 T HN 0.652 nan 8.240 nan 0.000 0.493 31 E N 1.064 121.281 120.200 0.028 0.000 2.489 31 E HA 0.384 4.734 4.350 -0.000 0.000 0.193 31 E C 1.446 178.052 176.600 0.011 0.000 1.057 31 E CA 0.398 56.809 56.400 0.018 0.000 0.866 31 E CB -0.382 29.327 29.700 0.016 0.000 0.916 31 E HN 0.618 nan 8.360 nan 0.000 0.500 32 G N 1.213 110.020 108.800 0.012 0.000 2.176 32 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.252 32 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.252 32 G C 0.453 175.344 174.900 -0.015 0.000 1.024 32 G CA 0.669 45.770 45.100 0.001 0.000 0.755 32 G HN 0.397 nan 8.290 nan 0.000 0.507 33 T N -2.970 111.577 114.554 -0.011 0.000 2.949 33 T HA 0.842 5.192 4.350 -0.000 0.000 0.287 33 T C 0.174 174.856 174.700 -0.031 0.000 1.034 33 T CA -0.287 61.796 62.100 -0.028 0.000 1.018 33 T CB 2.601 71.463 68.868 -0.010 0.000 1.135 33 T HN 1.616 nan 8.240 nan 0.000 0.532 34 V N -0.884 118.992 119.914 -0.063 0.000 2.628 34 V HA 0.843 4.963 4.120 -0.000 0.000 0.306 34 V C -0.592 175.546 176.094 0.074 0.000 1.045 34 V CA -1.238 61.035 62.300 -0.043 0.000 0.905 34 V CB 1.330 32.949 31.823 -0.340 0.000 0.997 34 V HN 1.030 nan 8.190 nan 0.000 0.436 35 R N 2.246 122.845 120.500 0.165 0.000 2.744 35 R HA 0.766 5.106 4.340 -0.000 0.000 0.279 35 R C -1.646 174.779 176.300 0.208 0.000 0.977 35 R CA -0.873 55.327 56.100 0.167 0.000 0.906 35 R CB 2.742 33.104 30.300 0.104 0.000 1.197 35 R HN 0.657 nan 8.270 nan 0.000 0.463 36 V N 4.997 124.999 119.914 0.146 0.000 2.294 36 V HA 0.421 4.541 4.120 -0.000 0.000 0.272 36 V C -0.020 176.100 176.094 0.043 0.000 1.027 36 V CA -0.379 61.953 62.300 0.053 0.000 0.823 36 V CB 0.246 32.055 31.823 -0.022 0.000 1.030 36 V HN 0.585 nan 8.190 nan 0.000 0.457 37 I N 2.585 123.181 120.570 0.043 0.000 2.894 37 I HA 0.744 4.914 4.170 -0.000 0.000 0.302 37 I C -2.825 173.314 176.117 0.036 0.000 1.188 37 I CA -2.681 58.648 61.300 0.049 0.000 1.014 37 I CB 2.283 40.323 38.000 0.067 0.000 1.242 37 I HN 0.261 nan 8.210 nan 0.000 0.430 38 P HA 0.260 nan 4.420 nan 0.000 0.267 38 P C -0.258 177.056 177.300 0.024 0.000 1.200 38 P CA -0.191 62.923 63.100 0.024 0.000 0.772 38 P CB 1.086 32.800 31.700 0.023 0.000 0.855 39 V N 1.100 121.022 119.914 0.014 0.000 6.149 39 V HA 0.376 4.496 4.120 -0.000 0.000 0.279 39 V C 0.435 176.532 176.094 0.005 0.000 1.601 39 V CA -0.556 61.755 62.300 0.018 0.000 0.658 39 V CB -0.360 31.471 31.823 0.013 0.000 1.462 39 V HN 0.393 nan 8.190 nan 0.000 0.397 40 L N -0.060 121.167 121.223 0.007 0.000 2.416 40 L HA 1.041 5.381 4.340 -0.000 0.000 0.263 40 L C 0.382 177.296 176.870 0.073 0.000 1.065 40 L CA 0.332 55.188 54.840 0.026 0.000 0.798 40 L CB -0.011 42.050 42.059 0.004 0.000 1.267 40 L HN 1.216 nan 8.230 nan 0.000 0.467 41 G N -1.836 107.044 108.800 0.133 0.000 2.660 41 G HA2 0.439 4.398 3.960 -0.000 0.000 0.247 41 G HA3 0.439 4.398 3.960 -0.000 0.000 0.247 41 G C 0.186 175.056 174.900 -0.050 0.000 1.328 41 G CA -0.288 44.852 45.100 0.066 0.000 0.884 41 G HN 2.650 nan 8.290 nan 0.000 0.531 42 G N -1.746 106.993 108.800 -0.101 0.000 2.796 42 G HA2 0.188 4.148 3.960 -0.000 0.000 0.226 42 G HA3 0.188 4.148 3.960 -0.000 0.000 0.226 42 G C -0.051 174.751 174.900 -0.163 0.000 1.381 42 G CA 0.153 45.184 45.100 -0.115 0.000 0.867 42 G HN 1.767 nan 8.290 nan 0.000 0.552 43 I N 1.134 121.564 120.570 -0.234 0.000 2.301 43 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 43 I C 0.658 176.433 176.117 -0.571 0.000 1.046 43 I CA -0.236 60.827 61.300 -0.395 0.000 1.282 43 I CB 1.324 39.017 38.000 -0.512 0.000 1.409 43 I HN 0.422 nan 8.210 nan 0.000 0.484 44 T N 6.071 120.385 114.554 -0.399 0.000 2.727 44 T HA 0.198 4.548 4.350 -0.000 0.000 0.298 44 T C 0.713 175.212 174.700 -0.334 0.000 0.942 44 T CA -0.156 61.747 62.100 -0.328 0.000 0.997 44 T CB 0.341 69.081 68.868 -0.214 0.000 0.917 44 T HN 0.323 nan 8.240 nan 0.000 0.487 45 Y N 2.156 122.416 120.300 -0.066 0.000 2.395 45 Y HA 0.006 4.556 4.550 -0.000 0.000 0.293 45 Y C 2.108 177.979 175.900 -0.049 0.000 1.123 45 Y CA 0.417 58.491 58.100 -0.044 0.000 1.227 45 Y CB 0.070 38.513 38.460 -0.028 0.000 1.012 45 Y HN 0.602 nan 8.280 nan 0.000 0.552 46 N N -1.103 117.607 118.700 0.017 0.000 2.238 46 N HA 0.139 4.879 4.740 -0.000 0.000 0.235 46 N C -1.068 174.294 175.510 -0.247 0.000 1.209 46 N CA 0.175 53.209 53.050 -0.025 0.000 0.879 46 N CB 0.095 38.612 38.487 0.051 0.000 1.136 46 N HN -0.031 nan 8.380 nan 0.000 0.517 47 V N 1.319 121.039 119.914 -0.323 0.000 2.483 47 V HA 0.475 4.595 4.120 -0.000 0.000 0.297 47 V C -0.392 175.601 176.094 -0.168 0.000 1.027 47 V CA -0.813 61.218 62.300 -0.447 0.000 0.855 47 V CB 1.768 33.142 31.823 -0.748 0.000 0.995 47 V HN 0.378 nan 8.190 nan 0.000 0.424 48 K N 2.841 123.211 120.400 -0.051 0.000 2.480 48 K HA 0.767 5.087 4.320 -0.000 0.000 0.258 48 K C -1.017 175.601 176.600 0.029 0.000 0.990 48 K CA -0.899 55.412 56.287 0.040 0.000 0.857 48 K CB 2.442 35.017 32.500 0.125 0.000 1.384 48 K HN 0.310 nan 8.250 nan 0.000 0.446 49 V N 1.497 121.421 119.914 0.017 0.000 2.617 49 V HA 0.253 4.373 4.120 -0.000 0.000 0.304 49 V C 1.067 177.125 176.094 -0.059 0.000 1.040 49 V CA 2.559 64.834 62.300 -0.042 0.000 1.149 49 V CB -0.137 31.625 31.823 -0.101 0.000 0.914 49 V HN 1.141 nan 8.190 nan 0.000 0.487 50 G N 4.505 113.285 108.800 -0.034 0.000 2.259 50 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 50 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 50 G C -0.011 174.910 174.900 0.035 0.000 1.001 50 G CA 0.121 45.206 45.100 -0.026 0.000 0.627 50 G HN 0.746 nan 8.290 nan 0.000 0.501 51 D N 0.983 121.434 120.400 0.085 0.000 2.357 51 D HA 0.471 5.111 4.640 -0.000 0.000 0.242 51 D C 0.851 177.266 176.300 0.192 0.000 1.153 51 D CA 0.581 54.691 54.000 0.184 0.000 0.918 51 D CB 1.216 42.204 40.800 0.313 0.000 1.181 51 D HN 0.230 nan 8.370 nan 0.000 0.435 52 S N -0.098 115.736 115.700 0.225 0.000 2.558 52 S HA 0.136 4.606 4.470 -0.000 0.000 0.288 52 S C 1.132 175.898 174.600 0.278 0.000 1.318 52 S CA -0.072 58.250 58.200 0.204 0.000 1.056 52 S CB 0.619 63.897 63.200 0.129 0.000 0.853 52 S HN 0.436 nan 8.310 nan 0.000 0.505 53 A N 4.610 127.526 122.820 0.160 0.000 2.066 53 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 53 A C 0.286 177.806 177.584 -0.106 0.000 1.157 53 A CA 0.809 52.838 52.037 -0.014 0.000 0.670 53 A CB -0.288 18.582 19.000 -0.216 0.000 0.804 53 A HN 0.821 nan 8.150 nan 0.000 0.453 54 Y N -2.255 118.118 120.300 0.122 0.000 2.618 54 Y HA 0.502 5.052 4.550 -0.000 0.000 0.326 54 Y C 1.555 177.413 175.900 -0.070 0.000 1.168 54 Y CA -0.324 57.810 58.100 0.056 0.000 1.269 54 Y CB 0.641 39.101 38.460 -0.001 0.000 1.388 54 Y HN 0.245 nan 8.280 nan 0.000 0.528 55 G N -0.713 108.139 108.800 0.087 0.000 2.160 55 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 55 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 55 G C -0.855 173.838 174.900 -0.345 0.000 1.008 55 G CA -0.160 44.846 45.100 -0.157 0.000 0.724 55 G HN 0.497 nan 8.290 nan 0.000 0.514 56 W N -0.551 120.779 121.300 0.049 0.000 2.606 56 W HA 0.696 5.356 4.660 -0.000 0.000 0.332 56 W C 0.379 176.917 176.519 0.031 0.000 1.052 56 W CA -0.680 56.684 57.345 0.032 0.000 1.223 56 W CB 1.672 31.143 29.460 0.019 0.000 1.383 56 W HN 0.473 nan 8.180 nan 0.000 0.524 57 A N 3.000 125.978 122.820 0.263 0.000 2.915 57 A HA 0.654 4.974 4.320 -0.000 0.000 0.292 57 A C 0.265 177.945 177.584 0.159 0.000 1.632 57 A CA 0.401 52.538 52.037 0.166 0.000 1.337 57 A CB -0.873 18.201 19.000 0.124 0.000 1.111 57 A HN 0.809 nan 8.150 nan 0.000 0.569 58 G N 0.190 109.076 108.800 0.144 0.000 2.506 58 G HA2 0.484 4.444 3.960 -0.000 0.000 0.292 58 G HA3 0.484 4.444 3.960 -0.000 0.000 0.292 58 G C -2.124 172.819 174.900 0.072 0.000 1.425 58 G CA -0.430 44.729 45.100 0.099 0.000 0.788 58 G HN 0.464 nan 8.290 nan 0.000 0.490 59 D N -2.078 118.351 120.400 0.047 0.000 2.780 59 D HA 0.533 5.173 4.640 -0.000 0.000 0.242 59 D C 0.256 176.577 176.300 0.035 0.000 1.135 59 D CA -0.381 53.633 54.000 0.024 0.000 0.859 59 D CB 0.950 41.786 40.800 0.059 0.000 1.530 59 D HN 0.713 nan 8.370 nan 0.000 0.493 60 H N 0.564 119.582 119.070 -0.088 0.000 2.861 60 H HA -0.153 4.403 4.556 -0.000 0.000 0.289 60 H C -0.298 174.901 175.328 -0.216 0.000 1.176 60 H CA 0.659 56.551 56.048 -0.259 0.000 1.146 60 H CB -1.201 28.362 29.762 -0.332 0.000 1.330 60 H HN 0.105 nan 8.280 nan 0.000 0.379 61 V N 1.061 120.958 119.914 -0.029 0.000 2.529 61 V HA -0.016 4.104 4.120 -0.000 0.000 0.292 61 V C 0.953 177.013 176.094 -0.056 0.000 1.028 61 V CA 0.582 62.846 62.300 -0.059 0.000 1.074 61 V CB 1.006 32.763 31.823 -0.110 0.000 0.958 61 V HN 0.308 nan 8.190 nan 0.000 0.481 62 E N 7.354 127.523 120.200 -0.051 0.000 2.134 62 E HA 0.327 4.677 4.350 -0.000 0.000 0.278 62 E C -2.389 174.178 176.600 -0.054 0.000 0.959 62 E CA -1.845 54.547 56.400 -0.013 0.000 0.783 62 E CB 1.430 31.152 29.700 0.037 0.000 1.095 62 E HN 0.516 nan 8.360 nan 0.000 0.399 63 P HA 0.025 nan 4.420 nan 0.000 0.271 63 P C 0.724 178.009 177.300 -0.025 0.000 1.218 63 P CA 0.399 63.462 63.100 -0.061 0.000 0.780 63 P CB 0.980 32.664 31.700 -0.027 0.000 0.901 64 G N 1.810 110.589 108.800 -0.036 0.000 2.583 64 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.292 64 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.292 64 G C -0.728 174.150 174.900 -0.038 0.000 1.203 64 G CA 0.138 45.234 45.100 -0.006 0.000 0.987 64 G HN 0.578 nan 8.290 nan 0.000 0.554 65 V N 1.170 121.101 119.914 0.028 0.000 2.370 65 V HA 0.587 4.706 4.120 -0.000 0.000 0.283 65 V C 0.349 176.445 176.094 0.004 0.000 1.023 65 V CA 0.042 62.358 62.300 0.027 0.000 0.857 65 V CB 1.432 33.373 31.823 0.196 0.000 0.985 65 V HN 0.821 nan 8.190 nan 0.000 0.443 66 S N 4.133 119.792 115.700 -0.068 0.000 2.475 66 S HA 0.654 5.124 4.470 -0.000 0.000 0.281 66 S C -0.037 174.442 174.600 -0.201 0.000 1.198 66 S CA -0.426 57.694 58.200 -0.134 0.000 1.063 66 S CB 1.486 64.549 63.200 -0.230 0.000 0.972 66 S HN 0.473 nan 8.310 nan 0.000 0.486 70 R N 0.078 120.588 120.500 0.016 0.000 2.120 70 R HA -0.042 4.297 4.340 -0.000 0.000 0.234 70 R C 0.779 177.085 176.300 0.011 0.000 1.123 70 R CA 1.838 57.945 56.100 0.011 0.000 0.975 70 R CB -0.140 30.165 30.300 0.008 0.000 0.866 70 R HN 0.755 nan 8.270 nan 0.000 0.446 71 R N -1.455 119.053 120.500 0.013 0.000 2.712 71 R HA 0.220 4.560 4.340 -0.000 0.000 0.272 71 R C -0.267 176.040 176.300 0.012 0.000 1.032 71 R CA -0.872 55.235 56.100 0.011 0.000 0.874 71 R CB 0.801 31.106 30.300 0.008 0.000 1.256 71 R HN -0.284 nan 8.270 nan 0.000 0.468 72 K N 0.709 121.114 120.400 0.009 0.000 2.063 72 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 72 K C 0.827 177.431 176.600 0.007 0.000 1.048 72 K CA 2.395 58.686 56.287 0.007 0.000 0.928 72 K CB -0.002 32.500 32.500 0.003 0.000 0.713 72 K HN 0.614 nan 8.250 nan 0.000 0.442 73 E N 0.559 120.763 120.200 0.007 0.000 2.267 73 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 73 E C 1.082 177.688 176.600 0.010 0.000 0.998 73 E CA 1.248 57.652 56.400 0.007 0.000 0.830 73 E CB 0.107 29.811 29.700 0.006 0.000 0.751 73 E HN 0.420 nan 8.360 nan 0.000 0.491 74 E N 0.018 120.225 120.200 0.012 0.000 2.479 74 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 74 E C 1.162 177.774 176.600 0.020 0.000 1.049 74 E CA -0.045 56.365 56.400 0.016 0.000 0.870 74 E CB 0.250 29.960 29.700 0.016 0.000 0.944 74 E HN 0.333 nan 8.360 nan 0.000 0.492 75 E N 0.785 120.995 120.200 0.018 0.000 2.072 75 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 75 E C 1.942 178.553 176.600 0.018 0.000 0.982 75 E CA 0.690 57.102 56.400 0.020 0.000 0.803 75 E CB 0.058 29.765 29.700 0.012 0.000 0.755 75 E HN 0.244 nan 8.360 nan 0.000 0.453 76 I N 1.730 122.308 120.570 0.013 0.000 2.091 76 I HA -0.236 3.934 4.170 -0.000 0.000 0.239 76 I C -0.593 175.535 176.117 0.018 0.000 1.061 76 I CA 1.247 62.554 61.300 0.012 0.000 1.317 76 I CB -1.249 36.757 38.000 0.009 0.000 1.031 76 I HN 0.147 nan 8.210 nan 0.000 0.401 77 P HA -0.117 nan 4.420 nan 0.000 0.217 77 P C 1.071 178.390 177.300 0.032 0.000 1.150 77 P CA 0.923 64.038 63.100 0.026 0.000 0.832 77 P CB -0.128 31.587 31.700 0.025 0.000 0.787 81 L N 1.643 122.887 121.223 0.035 0.000 2.375 81 L HA 0.296 4.636 4.340 -0.000 0.000 0.215 81 L C 0.549 177.452 176.870 0.055 0.000 1.108 81 L CA 0.431 55.297 54.840 0.043 0.000 0.830 81 L CB -0.091 41.999 42.059 0.052 0.000 0.959 81 L HN 0.116 nan 8.230 nan 0.000 0.457 82 S N -0.005 115.729 115.700 0.056 0.000 2.498 82 S HA 0.123 4.593 4.470 -0.000 0.000 0.281 82 S C -0.118 174.519 174.600 0.061 0.000 1.265 82 S CA -0.365 57.875 58.200 0.067 0.000 1.071 82 S CB 0.306 63.546 63.200 0.066 0.000 0.894 82 S HN 0.197 nan 8.310 nan 0.000 0.491 83 C N 4.031 123.373 119.300 0.070 0.000 2.456 83 C HA 0.490 4.950 4.460 -0.000 0.000 0.325 83 C C 0.705 175.741 174.990 0.076 0.000 1.217 83 C CA -1.079 57.970 59.018 0.052 0.000 1.687 83 C CB 0.260 28.009 27.740 0.016 0.000 2.270 83 C HN 0.780 nan 8.230 nan 0.000 0.499 84 I N 2.895 123.505 120.570 0.067 0.000 2.741 84 I HA 0.284 4.454 4.170 -0.000 0.000 0.288 84 I C 1.421 177.597 176.117 0.098 0.000 1.192 84 I CA 1.988 63.337 61.300 0.081 0.000 1.426 84 I CB 0.120 38.162 38.000 0.070 0.000 1.367 84 I HN 1.099 nan 8.210 nan 0.000 0.563 85 G N 4.213 113.093 108.800 0.133 0.000 2.213 85 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.236 85 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.236 85 G C 0.226 175.297 174.900 0.285 0.000 0.991 85 G CA -0.235 44.962 45.100 0.161 0.000 0.629 85 G HN 0.672 nan 8.290 nan 0.000 0.517 86 N N 1.045 119.895 118.700 0.251 0.000 2.479 86 N HA 0.355 5.095 4.740 -0.000 0.000 0.257 86 N C 0.189 175.873 175.510 0.289 0.000 1.232 86 N CA 0.051 53.270 53.050 0.282 0.000 0.920 86 N CB 0.536 39.145 38.487 0.203 0.000 1.105 86 N HN 0.489 nan 8.380 nan 0.000 0.444 87 E N 1.271 121.613 120.200 0.238 0.000 2.360 87 E HA 0.130 4.480 4.350 -0.000 0.000 0.269 87 E C -1.222 175.325 176.600 -0.088 0.000 1.022 87 E CA -0.347 56.052 56.400 -0.001 0.000 0.887 87 E CB 0.640 30.372 29.700 0.053 0.000 0.990 87 E HN 0.146 nan 8.360 nan 0.000 0.426 88 V N 6.073 125.841 119.914 -0.245 0.000 2.531 88 V HA 0.391 4.511 4.120 -0.000 0.000 0.301 88 V C -0.406 175.651 176.094 -0.062 0.000 1.034 88 V CA -0.721 61.500 62.300 -0.133 0.000 0.865 88 V CB 1.435 33.150 31.823 -0.181 0.000 0.995 88 V HN 0.554 nan 8.190 nan 0.000 0.424 89 I N 4.581 125.163 120.570 0.020 0.000 2.406 89 I HA 0.501 4.671 4.170 -0.000 0.000 0.290 89 I C 0.230 176.389 176.117 0.070 0.000 0.999 89 I CA -0.440 60.889 61.300 0.047 0.000 1.124 89 I CB 1.906 39.911 38.000 0.007 0.000 1.289 89 I HN 0.325 nan 8.210 nan 0.000 0.441 93 G N 1.103 109.876 108.800 -0.045 0.000 2.660 93 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.215 93 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.215 93 G C -0.220 174.647 174.900 -0.055 0.000 1.345 93 G CA 0.420 45.490 45.100 -0.051 0.000 0.877 93 G HN 0.858 nan 8.290 nan 0.000 0.549 94 D N 0.265 120.630 120.400 -0.058 0.000 2.269 94 D HA 0.187 4.827 4.640 -0.000 0.000 0.208 94 D C 2.230 178.489 176.300 -0.068 0.000 0.963 94 D CA 1.576 55.544 54.000 -0.054 0.000 0.864 94 D CB -0.169 40.602 40.800 -0.048 0.000 0.936 94 D HN 0.957 nan 8.370 nan 0.000 0.505 95 A N 0.252 123.014 122.820 -0.098 0.000 2.460 95 A HA 0.023 4.343 4.320 -0.000 0.000 0.258 95 A C 0.882 178.397 177.584 -0.115 0.000 1.300 95 A CA -0.328 51.634 52.037 -0.125 0.000 0.913 95 A CB -0.055 18.821 19.000 -0.207 0.000 1.031 95 A HN -0.170 nan 8.150 nan 0.000 0.512 96 K N 0.642 120.993 120.400 -0.081 0.000 2.466 96 K HA 0.151 4.471 4.320 -0.000 0.000 0.278 96 K C 1.171 177.743 176.600 -0.047 0.000 1.048 96 K CA 1.414 57.665 56.287 -0.060 0.000 1.088 96 K CB -0.079 32.395 32.500 -0.043 0.000 0.884 96 K HN 0.906 nan 8.250 nan 0.000 0.478 97 G N 2.510 111.287 108.800 -0.037 0.000 2.213 97 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.226 97 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.226 97 G C 0.011 174.904 174.900 -0.012 0.000 0.992 97 G CA 0.120 45.208 45.100 -0.020 0.000 0.632 97 G HN 0.596 nan 8.290 nan 0.000 0.511 98 S N 0.664 116.348 115.700 -0.028 0.000 2.562 98 S HA 0.511 4.981 4.470 -0.000 0.000 0.281 98 S C 0.464 175.120 174.600 0.093 0.000 1.333 98 S CA 0.178 58.379 58.200 0.002 0.000 1.052 98 S CB 1.411 64.562 63.200 -0.081 0.000 0.884 98 S HN 0.718 nan 8.310 nan 0.000 0.506 99 R N 1.045 121.609 120.500 0.107 0.000 2.637 99 R HA 0.674 5.014 4.340 -0.000 0.000 0.291 99 R C -0.003 176.245 176.300 -0.087 0.000 0.963 99 R CA -0.499 55.607 56.100 0.010 0.000 0.901 99 R CB 1.214 31.441 30.300 -0.122 0.000 1.160 99 R HN 0.734 nan 8.270 nan 0.000 0.457 100 G N 1.831 110.342 108.800 -0.482 0.000 3.086 100 G HA2 0.643 4.603 3.960 -0.000 0.000 0.282 100 G HA3 0.643 4.603 3.960 -0.000 0.000 0.282 100 G C -1.721 172.500 174.900 -1.132 0.000 1.343 100 G CA -0.640 43.914 45.100 -0.909 0.000 0.895 100 G HN 0.369 nan 8.290 nan 0.000 0.557 101 F N -0.633 119.164 119.950 -0.255 0.000 2.569 101 F HA 0.451 4.978 4.527 -0.000 0.000 0.312 101 F C 0.208 175.955 175.800 -0.088 0.000 1.109 101 F CA -0.844 57.099 58.000 -0.095 0.000 0.919 101 F CB 2.334 41.331 39.000 -0.004 0.000 1.211 101 F HN 0.234 nan 8.300 nan 0.000 0.446 102 V N 1.937 121.929 119.914 0.129 0.000 2.540 102 V HA 0.066 4.186 4.120 -0.000 0.000 0.297 102 V C 0.994 177.150 176.094 0.104 0.000 1.024 102 V CA 0.961 63.312 62.300 0.085 0.000 1.105 102 V CB 0.719 32.597 31.823 0.091 0.000 0.938 102 V HN 1.039 nan 8.190 nan 0.000 0.482 103 T N 0.950 115.550 114.554 0.077 0.000 3.014 103 T HA 0.494 4.844 4.350 -0.000 0.000 0.250 103 T C 0.679 175.418 174.700 0.064 0.000 1.060 103 T CA 0.471 62.609 62.100 0.065 0.000 1.040 103 T CB 0.557 69.455 68.868 0.051 0.000 0.971 103 T HN 1.179 nan 8.240 nan 0.000 0.497 104 G N 0.732 109.579 108.800 0.078 0.000 2.320 104 G HA2 0.508 4.468 3.960 -0.000 0.000 0.296 104 G HA3 0.508 4.468 3.960 -0.000 0.000 0.296 104 G C -2.319 172.651 174.900 0.117 0.000 1.306 104 G CA -0.819 44.337 45.100 0.093 0.000 0.836 104 G HN 0.575 nan 8.290 nan 0.000 0.517 105 K N -0.978 119.509 120.400 0.146 0.000 2.556 105 K HA 0.681 5.001 4.320 -0.000 0.000 0.274 105 K C -1.984 174.765 176.600 0.248 0.000 0.966 105 K CA -1.113 55.279 56.287 0.174 0.000 0.865 105 K CB 2.516 35.091 32.500 0.125 0.000 1.444 105 K HN 0.732 nan 8.250 nan 0.000 0.433 106 H N 0.205 119.348 119.070 0.123 0.000 2.924 106 H HA 0.416 4.972 4.556 -0.000 0.000 0.333 106 H C -0.571 174.779 175.328 0.037 0.000 0.979 106 H CA -0.070 56.047 56.048 0.116 0.000 1.326 106 H CB 1.552 31.378 29.762 0.105 0.000 1.600 106 H HN 0.919 nan 8.280 nan 0.000 0.520 107 G N 1.796 110.425 108.800 -0.286 0.000 2.599 107 G HA2 0.452 4.411 3.960 -0.000 0.000 0.264 107 G HA3 0.452 4.411 3.960 -0.000 0.000 0.264 107 G C 0.731 175.336 174.900 -0.491 0.000 1.200 107 G CA 0.179 45.110 45.100 -0.282 0.000 0.896 107 G HN 1.276 nan 8.290 nan 0.000 0.536 108 G N -0.973 107.659 108.800 -0.281 0.000 5.064 108 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.277 108 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.277 108 G C 1.641 176.392 174.900 -0.248 0.000 1.580 108 G CA 1.507 46.460 45.100 -0.246 0.000 1.109 108 G HN 1.971 nan 8.290 nan 0.000 0.695 109 V N -1.131 118.566 119.914 -0.363 0.000 2.759 109 V HA 0.165 4.284 4.120 -0.000 0.000 0.256 109 V C 1.069 176.956 176.094 -0.345 0.000 1.080 109 V CA 1.935 64.002 62.300 -0.387 0.000 1.101 109 V CB -0.946 30.505 31.823 -0.620 0.000 0.698 109 V HN 1.353 nan 8.190 nan 0.000 0.477 110 N N 1.035 119.554 118.700 -0.302 0.000 2.688 110 N HA -0.178 4.562 4.740 -0.000 0.000 0.261 110 N C -0.379 175.186 175.510 0.092 0.000 1.116 110 N CA 1.104 54.097 53.050 -0.095 0.000 0.689 110 N CB -2.095 36.369 38.487 -0.038 0.000 0.882 110 N HN 0.916 nan 8.380 nan 0.000 0.554 111 H N -1.194 117.890 119.070 0.023 0.000 2.469 111 H HA 0.557 5.113 4.556 -0.000 0.000 0.342 111 H C -0.028 175.346 175.328 0.076 0.000 1.115 111 H CA -1.064 55.017 56.048 0.055 0.000 1.204 111 H CB 1.646 31.455 29.762 0.078 0.000 1.492 111 H HN -0.069 nan 8.280 nan 0.000 0.499 112 V N 5.159 125.184 119.914 0.185 0.000 2.427 112 V HA 0.198 4.318 4.120 -0.000 0.000 0.286 112 V C -0.043 176.113 176.094 0.102 0.000 1.034 112 V CA -0.605 61.771 62.300 0.126 0.000 0.893 112 V CB 1.307 33.182 31.823 0.087 0.000 0.982 112 V HN 0.491 nan 8.190 nan 0.000 0.452 113 L N 5.404 126.687 121.223 0.099 0.000 2.309 113 L HA 0.755 5.095 4.340 -0.000 0.000 0.282 113 L C -0.722 176.172 176.870 0.040 0.000 1.036 113 L CA -0.716 54.169 54.840 0.075 0.000 0.806 113 L CB 1.788 43.904 42.059 0.093 0.000 1.220 113 L HN 0.324 nan 8.230 nan 0.000 0.429 114 V N 0.778 120.698 119.914 0.011 0.000 2.760 114 V HA 0.273 4.393 4.120 -0.000 0.000 0.309 114 V C -1.019 175.013 176.094 -0.104 0.000 1.077 114 V CA -0.709 61.535 62.300 -0.093 0.000 0.910 114 V CB 1.984 33.695 31.823 -0.188 0.000 1.008 114 V HN 0.699 nan 8.190 nan 0.000 0.424 115 H N 3.835 122.758 119.070 -0.245 0.000 2.556 115 H HA 0.685 5.241 4.556 -0.000 0.000 0.310 115 H C -1.352 173.758 175.328 -0.363 0.000 1.057 115 H CA -0.299 55.649 56.048 -0.167 0.000 1.264 115 H CB 0.657 30.403 29.762 -0.027 0.000 1.404 115 H HN 0.430 nan 8.280 nan 0.000 0.462 116 F N 1.918 121.602 119.950 -0.444 0.000 2.523 116 F HA 0.277 4.804 4.527 -0.000 0.000 0.329 116 F C 0.647 176.108 175.800 -0.566 0.000 1.061 116 F CA -1.058 56.712 58.000 -0.385 0.000 0.967 116 F CB 1.052 39.928 39.000 -0.206 0.000 1.218 116 F HN 0.460 nan 8.300 nan 0.000 0.480 117 E N 1.043 121.209 120.200 -0.058 0.000 2.437 117 E HA -0.096 4.254 4.350 -0.000 0.000 0.263 117 E C 1.014 177.615 176.600 0.001 0.000 1.030 117 E CA 0.253 56.642 56.400 -0.018 0.000 0.934 117 E CB 0.604 30.343 29.700 0.065 0.000 0.943 117 E HN 0.783 nan 8.360 nan 0.000 0.444 118 E N 2.369 122.584 120.200 0.025 0.000 2.097 118 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 118 E C 1.469 178.094 176.600 0.041 0.000 1.000 118 E CA 2.068 58.495 56.400 0.045 0.000 0.804 118 E CB 0.138 29.879 29.700 0.067 0.000 0.740 118 E HN 0.542 nan 8.360 nan 0.000 0.454 119 E N -0.063 120.157 120.200 0.032 0.000 2.160 119 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 119 E C 1.998 178.596 176.600 -0.003 0.000 0.991 119 E CA 1.494 57.904 56.400 0.018 0.000 0.810 119 E CB -0.496 29.215 29.700 0.017 0.000 0.742 119 E HN 0.177 nan 8.360 nan 0.000 0.466 120 V N 1.287 121.190 119.914 -0.018 0.000 2.427 120 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 120 V C 2.347 178.377 176.094 -0.105 0.000 1.051 120 V CA 1.534 63.782 62.300 -0.087 0.000 1.048 120 V CB -0.554 31.194 31.823 -0.125 0.000 0.666 120 V HN 0.324 nan 8.190 nan 0.000 0.456 121 L N 0.644 121.846 121.223 -0.034 0.000 2.083 121 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 121 L C 2.518 179.455 176.870 0.112 0.000 1.083 121 L CA 1.733 56.578 54.840 0.010 0.000 0.752 121 L CB -1.099 41.009 42.059 0.082 0.000 0.899 121 L HN 0.496 nan 8.230 nan 0.000 0.433 122 G N -0.394 108.462 108.800 0.094 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 1.606 176.517 174.900 0.019 0.000 1.137 122 G CA 0.129 45.271 45.100 0.070 0.000 0.787 122 G HN 0.335 nan 8.290 nan 0.000 0.534 123 K N -0.679 119.711 120.400 -0.017 0.000 2.354 123 K HA 0.314 4.634 4.320 -0.000 0.000 0.194 123 K C 0.774 177.335 176.600 -0.064 0.000 1.038 123 K CA -0.309 55.951 56.287 -0.046 0.000 1.052 123 K CB 0.352 32.810 32.500 -0.069 0.000 0.861 123 K HN 0.222 nan 8.250 nan 0.000 0.535 127 G N 3.129 111.906 108.800 -0.040 0.000 2.213 127 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.236 127 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.236 127 G C -0.126 174.755 174.900 -0.033 0.000 0.991 127 G CA 0.198 45.280 45.100 -0.031 0.000 0.629 127 G HN 0.715 nan 8.290 nan 0.000 0.517 128 D N 1.736 122.110 120.400 -0.043 0.000 2.455 128 D HA 0.379 5.019 4.640 -0.000 0.000 0.241 128 D C 0.881 177.159 176.300 -0.037 0.000 1.138 128 D CA 0.358 54.330 54.000 -0.047 0.000 0.877 128 D CB 0.638 41.395 40.800 -0.072 0.000 1.187 128 D HN 0.410 nan 8.370 nan 0.000 0.451 129 K N 1.972 122.354 120.400 -0.029 0.000 2.350 129 K HA 0.303 4.623 4.320 -0.000 0.000 0.279 129 K C -0.140 176.456 176.600 -0.007 0.000 1.027 129 K CA -0.251 56.026 56.287 -0.016 0.000 0.969 129 K CB 1.096 33.588 32.500 -0.013 0.000 0.954 129 K HN 0.297 nan 8.250 nan 0.000 0.474 130 I N 3.834 124.409 120.570 0.009 0.000 2.499 130 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 130 I C -0.908 175.227 176.117 0.030 0.000 1.048 130 I CA -0.898 60.422 61.300 0.032 0.000 1.062 130 I CB 1.489 39.519 38.000 0.050 0.000 1.238 130 I HN 0.474 nan 8.210 nan 0.000 0.426 131 L N 7.894 129.136 121.223 0.033 0.000 2.305 131 L HA 0.610 4.950 4.340 -0.000 0.000 0.284 131 L C -0.858 176.028 176.870 0.027 0.000 1.013 131 L CA -0.029 54.826 54.840 0.025 0.000 0.819 131 L CB 1.130 43.199 42.059 0.015 0.000 1.227 131 L HN 0.393 nan 8.230 nan 0.000 0.417 132 I N 5.104 125.693 120.570 0.031 0.000 2.321 132 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 132 I C 0.084 176.229 176.117 0.046 0.000 0.998 132 I CA -0.474 60.848 61.300 0.037 0.000 1.227 132 I CB 1.007 39.035 38.000 0.048 0.000 1.368 132 I HN 0.498 nan 8.210 nan 0.000 0.466 133 K N 6.453 126.883 120.400 0.050 0.000 2.150 133 K HA 0.444 4.764 4.320 -0.000 0.000 0.261 133 K C -0.056 176.618 176.600 0.124 0.000 1.127 133 K CA -0.336 55.986 56.287 0.060 0.000 0.989 133 K CB 0.595 33.112 32.500 0.029 0.000 1.475 133 K HN 0.685 nan 8.250 nan 0.000 0.391 134 A N 2.755 125.650 122.820 0.125 0.000 2.450 134 A HA 0.302 4.622 4.320 -0.000 0.000 0.255 134 A C -1.117 176.634 177.584 0.278 0.000 1.096 134 A CA -0.060 52.076 52.037 0.165 0.000 0.778 134 A CB 0.003 19.069 19.000 0.109 0.000 1.031 134 A HN 0.779 nan 8.150 nan 0.000 0.494 135 W N 1.579 122.897 121.300 0.030 0.000 4.000 135 W HA 0.493 5.153 4.660 -0.000 0.000 0.302 135 W C 0.242 176.773 176.519 0.021 0.000 1.206 135 W CA 0.053 57.414 57.345 0.026 0.000 1.286 135 W CB 0.774 30.255 29.460 0.035 0.000 1.234 135 W HN 1.544 nan 8.180 nan 0.000 0.477 136 G N 2.967 111.583 108.800 -0.307 0.000 3.110 136 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.205 136 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.205 136 G C -0.110 174.651 174.900 -0.233 0.000 1.019 136 G CA -0.633 44.217 45.100 -0.417 0.000 0.826 136 G HN 0.295 nan 8.290 nan 0.000 0.481 137 Q N 0.741 120.474 119.800 -0.111 0.000 2.313 137 Q HA 0.467 4.807 4.340 -0.000 0.000 0.266 137 Q C 1.222 177.182 176.000 -0.066 0.000 0.989 137 Q CA 1.136 56.893 55.803 -0.076 0.000 0.890 137 Q CB 1.132 29.854 28.738 -0.028 0.000 1.200 137 Q HN 1.440 nan 8.270 nan 0.000 0.396 138 G N 1.601 110.354 108.800 -0.077 0.000 2.218 138 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.216 138 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.216 138 G C -0.152 174.691 174.900 -0.094 0.000 0.994 138 G CA -0.119 44.944 45.100 -0.061 0.000 0.637 138 G HN 0.483 nan 8.290 nan 0.000 0.505 139 L N 1.738 122.866 121.223 -0.158 0.000 2.559 139 L HA 0.573 4.913 4.340 -0.000 0.000 0.274 139 L C 0.336 177.097 176.870 -0.182 0.000 1.205 139 L CA 0.641 55.356 54.840 -0.208 0.000 0.907 139 L CB 0.262 42.123 42.059 -0.329 0.000 1.153 139 L HN 0.261 nan 8.230 nan 0.000 0.490 140 K N 5.343 125.659 120.400 -0.140 0.000 2.375 140 K HA 0.531 4.851 4.320 -0.000 0.000 0.249 140 K C -1.331 175.222 176.600 -0.078 0.000 0.942 140 K CA -0.777 55.449 56.287 -0.103 0.000 0.806 140 K CB 1.781 34.248 32.500 -0.056 0.000 1.227 140 K HN 0.499 nan 8.250 nan 0.000 0.430 141 L N 4.718 125.917 121.223 -0.040 0.000 2.268 141 L HA 0.238 4.578 4.340 -0.000 0.000 0.289 141 L C 1.124 178.029 176.870 0.058 0.000 1.064 141 L CA -0.316 54.555 54.840 0.051 0.000 0.824 141 L CB 0.314 42.458 42.059 0.141 0.000 1.202 141 L HN 0.583 nan 8.230 nan 0.000 0.433 142 L N 1.892 123.135 121.223 0.034 0.000 2.275 142 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 142 L C 1.194 178.040 176.870 -0.040 0.000 1.119 142 L CA 0.946 55.787 54.840 0.001 0.000 0.790 142 L CB -0.140 41.920 42.059 0.002 0.000 0.919 142 L HN 0.704 nan 8.230 nan 0.000 0.443 143 D N -1.844 118.503 120.400 -0.088 0.000 2.349 143 D HA 0.052 4.692 4.640 -0.000 0.000 0.214 143 D C 0.442 176.437 176.300 -0.509 0.000 1.063 143 D CA 0.496 54.321 54.000 -0.292 0.000 0.847 143 D CB 0.360 40.933 40.800 -0.377 0.000 0.933 143 D HN 0.406 nan 8.370 nan 0.000 0.513 144 H N 0.251 119.323 119.070 0.003 0.000 2.439 144 H HA 0.154 4.710 4.556 -0.000 0.000 0.228 144 H C -1.754 173.567 175.328 -0.012 0.000 1.423 144 H CA -1.119 54.929 56.048 -0.001 0.000 1.386 144 H CB 1.496 31.262 29.762 0.007 0.000 1.641 144 H HN -0.010 nan 8.280 nan 0.000 0.508 145 P HA -0.117 nan 4.420 nan 0.000 0.220 145 P C 0.636 177.949 177.300 0.023 0.000 1.148 145 P CA 1.048 64.163 63.100 0.024 0.000 0.803 145 P CB 0.533 32.236 31.700 0.005 0.000 0.782 146 D N -0.742 119.677 120.400 0.032 0.000 2.339 146 D HA 0.060 4.700 4.640 -0.000 0.000 0.217 146 D C 0.214 176.519 176.300 0.008 0.000 1.050 146 D CA 0.238 54.248 54.000 0.017 0.000 0.856 146 D CB 0.234 41.044 40.800 0.018 0.000 0.922 146 D HN 0.060 nan 8.370 nan 0.000 0.518 147 V N 2.580 122.507 119.914 0.022 0.000 2.311 147 V HA 0.143 4.263 4.120 -0.000 0.000 0.275 147 V C 0.221 176.295 176.094 -0.034 0.000 1.022 147 V CA -0.749 61.547 62.300 -0.006 0.000 0.830 147 V CB 1.330 33.154 31.823 0.000 0.000 1.012 147 V HN -0.162 nan 8.190 nan 0.000 0.452 148 K N 4.332 124.692 120.400 -0.067 0.000 2.143 148 K HA 0.684 5.004 4.320 -0.000 0.000 0.272 148 K C -0.153 176.377 176.600 -0.117 0.000 1.001 148 K CA -0.292 55.932 56.287 -0.105 0.000 0.915 148 K CB 2.193 34.605 32.500 -0.148 0.000 1.047 148 K HN 0.541 nan 8.250 nan 0.000 0.458 152 I N 1.067 121.601 120.570 -0.060 0.000 2.534 152 I HA 0.260 4.430 4.170 -0.000 0.000 0.288 152 I C -0.618 175.430 176.117 -0.114 0.000 1.077 152 I CA -0.579 60.699 61.300 -0.035 0.000 1.051 152 I CB 1.592 39.610 38.000 0.030 0.000 1.234 152 I HN -0.067 nan 8.210 nan 0.000 0.425 153 D N 8.904 129.270 120.400 -0.056 0.000 2.487 153 D HA 0.031 4.671 4.640 -0.000 0.000 0.243 153 D C -1.803 174.379 176.300 -0.197 0.000 1.154 153 D CA -0.836 53.093 54.000 -0.118 0.000 0.876 153 D CB 1.780 42.625 40.800 0.075 0.000 1.161 153 D HN 0.328 nan 8.370 nan 0.000 0.478 154 P HA -0.100 nan 4.420 nan 0.000 0.218 154 P C 0.648 177.930 177.300 -0.030 0.000 1.149 154 P CA 0.760 63.652 63.100 -0.348 0.000 0.817 154 P CB 0.359 31.663 31.700 -0.660 0.000 0.785 155 D N -0.982 119.444 120.400 0.043 0.000 2.149 155 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 155 D C 1.825 178.172 176.300 0.077 0.000 0.972 155 D CA 0.792 54.878 54.000 0.144 0.000 0.835 155 D CB -0.737 40.201 40.800 0.230 0.000 0.966 155 D HN 0.065 nan 8.370 nan 0.000 0.476 156 L N 0.117 121.378 121.223 0.063 0.000 2.093 156 L HA -0.070 4.269 4.340 -0.000 0.000 0.208 156 L C 2.009 178.879 176.870 0.000 0.000 1.085 156 L CA 1.197 56.049 54.840 0.020 0.000 0.755 156 L CB -0.681 41.403 42.059 0.042 0.000 0.904 156 L HN -0.089 nan 8.230 nan 0.000 0.435 157 F N 0.928 120.818 119.950 -0.100 0.000 2.161 157 F HA -0.236 4.291 4.527 -0.000 0.000 0.300 157 F C 2.229 177.946 175.800 -0.138 0.000 1.089 157 F CA 2.024 59.955 58.000 -0.115 0.000 1.282 157 F CB -0.202 38.726 39.000 -0.121 0.000 1.010 157 F HN 0.249 nan 8.300 nan 0.000 0.485 158 E N -0.339 119.800 120.200 -0.102 0.000 2.418 158 E HA -0.136 4.214 4.350 -0.000 0.000 0.197 158 E C 1.511 177.919 176.600 -0.320 0.000 1.026 158 E CA 0.624 56.895 56.400 -0.215 0.000 0.862 158 E CB -0.053 29.657 29.700 0.018 0.000 0.799 158 E HN 0.451 nan 8.360 nan 0.000 0.518 159 K N 0.095 120.285 120.400 -0.349 0.000 2.374 159 K HA 0.146 4.465 4.320 -0.000 0.000 0.196 159 K C 1.040 177.151 176.600 -0.814 0.000 1.023 159 K CA -0.008 55.962 56.287 -0.530 0.000 1.103 159 K CB 0.486 32.670 32.500 -0.526 0.000 0.848 159 K HN 0.094 nan 8.250 nan 0.000 0.528 160 L N 0.215 121.078 121.223 -0.600 0.000 2.627 160 L HA 0.124 4.464 4.340 -0.000 0.000 0.233 160 L C 0.946 177.610 176.870 -0.344 0.000 1.144 160 L CA 0.194 54.753 54.840 -0.467 0.000 0.892 160 L CB -0.309 41.539 42.059 -0.352 0.000 1.039 160 L HN 0.362 nan 8.230 nan 0.000 0.442 161 G N 1.107 109.691 108.800 -0.359 0.000 2.179 161 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 161 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 161 G C 0.244 175.014 174.900 -0.217 0.000 1.010 161 G CA -0.077 44.879 45.100 -0.240 0.000 0.736 161 G HN 0.353 nan 8.290 nan 0.000 0.513 162 I N 0.421 120.811 120.570 -0.299 0.000 2.496 162 I HA 0.317 4.487 4.170 -0.000 0.000 0.285 162 I C 0.681 176.677 176.117 -0.202 0.000 1.080 162 I CA 0.191 61.337 61.300 -0.257 0.000 1.404 162 I CB 0.889 38.651 38.000 -0.397 0.000 1.403 162 I HN 0.233 nan 8.210 nan 0.000 0.539 163 Q N 5.592 125.330 119.800 -0.102 0.000 2.394 163 Q HA 0.452 4.792 4.340 -0.000 0.000 0.273 163 Q C -1.306 174.703 176.000 0.014 0.000 1.089 163 Q CA -0.931 54.831 55.803 -0.068 0.000 0.812 163 Q CB 2.550 31.237 28.738 -0.084 0.000 1.353 163 Q HN 0.500 nan 8.270 nan 0.000 0.438 164 E N 1.688 121.905 120.200 0.028 0.000 2.249 164 E HA 0.465 4.815 4.350 -0.000 0.000 0.280 164 E C -0.891 175.771 176.600 0.104 0.000 1.016 164 E CA -0.656 55.803 56.400 0.098 0.000 0.830 164 E CB 1.381 31.180 29.700 0.165 0.000 1.081 164 E HN 0.276 nan 8.360 nan 0.000 0.395 165 K N 2.773 123.269 120.400 0.159 0.000 2.616 165 K HA 0.165 4.484 4.320 -0.000 0.000 0.255 165 K C -0.931 175.754 176.600 0.142 0.000 0.995 165 K CA -0.444 55.913 56.287 0.118 0.000 0.860 165 K CB 0.594 33.126 32.500 0.053 0.000 1.264 165 K HN 0.510 nan 8.250 nan 0.000 0.451 166 N N 3.017 121.776 118.700 0.098 0.000 2.862 166 N HA -0.139 4.601 4.740 -0.000 0.000 0.248 166 N C 0.386 175.944 175.510 0.080 0.000 1.116 166 N CA 1.841 54.938 53.050 0.078 0.000 0.727 166 N CB -1.148 37.386 38.487 0.078 0.000 1.083 166 N HN 1.140 nan 8.380 nan 0.000 0.555 167 G N -1.136 107.728 108.800 0.106 0.000 2.166 167 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.260 167 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.260 167 G C -0.050 174.947 174.900 0.161 0.000 0.986 167 G CA 1.108 46.285 45.100 0.128 0.000 0.683 167 G HN 0.605 nan 8.290 nan 0.000 0.527 168 K N -0.403 120.069 120.400 0.121 0.000 2.281 168 K HA 0.733 5.053 4.320 -0.000 0.000 0.242 168 K C -0.438 176.142 176.600 -0.033 0.000 0.971 168 K CA -1.127 55.166 56.287 0.009 0.000 0.834 168 K CB 1.949 34.408 32.500 -0.069 0.000 1.181 168 K HN 0.007 nan 8.250 nan 0.000 0.435 169 I N 2.766 123.237 120.570 -0.165 0.000 2.382 169 I HA 0.202 4.372 4.170 -0.000 0.000 0.286 169 I C -0.174 175.827 176.117 -0.192 0.000 1.002 169 I CA -0.455 60.746 61.300 -0.165 0.000 1.135 169 I CB 1.008 38.871 38.000 -0.228 0.000 1.288 169 I HN 0.453 nan 8.210 nan 0.000 0.448 170 H N 5.493 124.510 119.070 -0.088 0.000 2.517 170 H HA 0.497 5.053 4.556 -0.000 0.000 0.317 170 H C -0.676 174.596 175.328 -0.094 0.000 1.080 170 H CA -0.508 55.495 56.048 -0.075 0.000 1.301 170 H CB 2.471 32.196 29.762 -0.063 0.000 1.425 170 H HN 0.211 nan 8.280 nan 0.000 0.471 171 V N 5.994 125.913 119.914 0.009 0.000 2.443 171 V HA 0.192 4.312 4.120 -0.000 0.000 0.293 171 V C -2.301 173.780 176.094 -0.022 0.000 1.021 171 V CA -2.020 60.259 62.300 -0.036 0.000 0.848 171 V CB 1.747 33.540 31.823 -0.051 0.000 0.998 171 V HN 0.624 nan 8.190 nan 0.000 0.424 172 P HA 0.254 nan 4.420 nan 0.000 0.267 172 P C -0.638 176.654 177.300 -0.012 0.000 1.205 172 P CA 0.196 63.286 63.100 -0.016 0.000 0.765 172 P CB 0.864 32.554 31.700 -0.017 0.000 0.828 173 V N 1.292 121.201 119.914 -0.009 0.000 3.078 173 V HA 0.438 4.558 4.120 -0.000 0.000 0.311 173 V C 0.946 177.035 176.094 -0.009 0.000 1.138 173 V CA -0.645 61.649 62.300 -0.010 0.000 1.007 173 V CB 1.764 33.577 31.823 -0.016 0.000 1.045 173 V HN 0.318 nan 8.190 nan 0.000 0.432 174 V N -0.938 118.970 119.914 -0.010 0.000 3.052 174 V HA 0.759 4.879 4.120 -0.000 0.000 0.254 174 V C 0.764 176.849 176.094 -0.016 0.000 1.100 174 V CA 1.114 63.407 62.300 -0.011 0.000 1.112 174 V CB -0.302 31.515 31.823 -0.009 0.000 0.738 174 V HN 2.034 nan 8.190 nan 0.000 0.469 175 A N -0.239 122.568 122.820 -0.021 0.000 2.604 175 A HA 0.753 5.072 4.320 -0.000 0.000 0.295 175 A C -1.062 176.500 177.584 -0.037 0.000 1.067 175 A CA -0.967 51.053 52.037 -0.029 0.000 0.683 175 A CB 1.401 20.383 19.000 -0.030 0.000 1.281 175 A HN 0.313 nan 8.150 nan 0.000 0.407 176 K N 1.319 121.693 120.400 -0.043 0.000 2.307 176 K HA 0.640 4.960 4.320 -0.000 0.000 0.263 176 K C -1.304 175.250 176.600 -0.076 0.000 0.973 176 K CA -0.085 56.170 56.287 -0.054 0.000 0.846 176 K CB 1.816 34.290 32.500 -0.044 0.000 1.100 176 K HN 0.563 nan 8.250 nan 0.000 0.438 177 I N 4.824 125.332 120.570 -0.102 0.000 2.339 177 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 177 I C -2.255 173.742 176.117 -0.201 0.000 0.994 177 I CA -2.666 58.546 61.300 -0.146 0.000 1.191 177 I CB 1.478 39.386 38.000 -0.154 0.000 1.343 177 I HN 0.276 nan 8.210 nan 0.000 0.458 178 P HA 0.088 nan 4.420 nan 0.000 0.271 178 P C 0.513 177.577 177.300 -0.394 0.000 1.218 178 P CA -0.166 62.734 63.100 -0.335 0.000 0.780 178 P CB 0.964 32.347 31.700 -0.528 0.000 0.901 179 A N 2.912 125.572 122.820 -0.267 0.000 1.927 179 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 179 A C 1.088 178.588 177.584 -0.140 0.000 1.185 179 A CA 1.933 53.799 52.037 -0.286 0.000 0.639 179 A CB -1.990 17.102 19.000 0.153 0.000 0.820 179 A HN 0.844 nan 8.150 nan 0.000 0.451 184 S N 0.936 116.608 115.700 -0.047 0.000 2.575 184 S HA 0.408 4.878 4.470 -0.000 0.000 0.295 184 S C 1.434 176.115 174.600 0.135 0.000 1.267 184 S CA 1.828 59.990 58.200 -0.062 0.000 1.074 184 S CB -0.066 62.912 63.200 -0.369 0.000 0.829 184 S HN 2.464 nan 8.310 nan 0.000 0.497 185 G N 4.194 113.071 108.800 0.129 0.000 2.253 185 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.209 185 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.209 185 G C 0.223 175.163 174.900 0.066 0.000 0.997 185 G CA -0.169 45.016 45.100 0.142 0.000 0.640 185 G HN 0.766 nan 8.290 nan 0.000 0.496 186 I N 1.647 122.285 120.570 0.114 0.000 2.775 186 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 186 I C 1.789 177.884 176.117 -0.037 0.000 1.203 186 I CA 2.076 63.373 61.300 -0.004 0.000 1.433 186 I CB 0.470 38.520 38.000 0.083 0.000 1.354 186 I HN 1.108 nan 8.210 nan 0.000 0.579 187 G N 4.024 112.769 108.800 -0.092 0.000 2.175 187 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 187 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 187 G C 0.447 175.316 174.900 -0.051 0.000 0.982 187 G CA -0.086 44.979 45.100 -0.058 0.000 0.641 187 G HN 1.037 nan 8.290 nan 0.000 0.527 188 A N 0.578 123.360 122.820 -0.063 0.000 2.520 188 A HA 0.624 4.944 4.320 -0.000 0.000 0.235 188 A C 1.762 179.319 177.584 -0.045 0.000 1.065 188 A CA 1.326 53.335 52.037 -0.047 0.000 0.764 188 A CB 0.212 19.184 19.000 -0.046 0.000 1.002 188 A HN 1.065 nan 8.150 nan 0.000 0.502 189 S N 0.188 115.872 115.700 -0.026 0.000 2.370 189 S HA -0.041 4.429 4.470 -0.000 0.000 0.226 189 S C 1.031 175.629 174.600 -0.004 0.000 1.033 189 S CA 1.698 59.890 58.200 -0.013 0.000 1.011 189 S CB -0.159 63.037 63.200 -0.006 0.000 0.852 189 S HN 0.990 nan 8.310 nan 0.000 0.457 190 S N -0.127 115.564 115.700 -0.014 0.000 2.619 190 S HA 0.354 4.824 4.470 -0.000 0.000 0.280 190 S C 0.802 175.380 174.600 -0.035 0.000 1.150 190 S CA -0.334 57.860 58.200 -0.009 0.000 0.978 190 S CB 1.557 64.762 63.200 0.008 0.000 1.041 190 S HN 0.260 nan 8.310 nan 0.000 0.485 191 S N 3.757 119.422 115.700 -0.059 0.000 2.469 191 S HA -0.054 4.416 4.470 -0.000 0.000 0.238 191 S C 1.761 176.343 174.600 -0.031 0.000 0.998 191 S CA 0.848 59.007 58.200 -0.068 0.000 0.957 191 S CB -0.448 62.694 63.200 -0.097 0.000 0.764 191 S HN 0.984 nan 8.310 nan 0.000 0.514 192 A N 1.500 124.304 122.820 -0.027 0.000 2.168 192 A HA 0.189 4.509 4.320 -0.000 0.000 0.215 192 A C 2.088 179.675 177.584 0.005 0.000 1.152 192 A CA 1.014 53.043 52.037 -0.014 0.000 0.716 192 A CB -0.433 18.558 19.000 -0.016 0.000 0.794 192 A HN 0.805 nan 8.150 nan 0.000 0.465 193 S N -2.864 112.839 115.700 0.006 0.000 2.819 193 S HA 0.395 4.865 4.470 -0.000 0.000 0.249 193 S C 0.182 174.792 174.600 0.017 0.000 1.030 193 S CA 0.418 58.625 58.200 0.013 0.000 1.052 193 S CB 0.078 63.281 63.200 0.006 0.000 1.017 193 S HN 0.330 nan 8.310 nan 0.000 0.576 194 T N 1.910 116.482 114.554 0.030 0.000 2.769 194 T HA 0.451 4.801 4.350 -0.000 0.000 0.306 194 T C -2.371 172.396 174.700 0.112 0.000 1.400 194 T CA -0.534 61.597 62.100 0.052 0.000 1.007 194 T CB 1.632 70.515 68.868 0.024 0.000 1.392 194 T HN 0.385 nan 8.240 nan 0.000 0.500 195 D N 0.686 121.195 120.400 0.181 0.000 2.440 195 D HA 0.509 5.149 4.640 -0.000 0.000 0.258 195 D C -0.595 175.921 176.300 0.360 0.000 1.092 195 D CA -0.438 53.724 54.000 0.269 0.000 1.016 195 D CB 0.901 41.885 40.800 0.306 0.000 1.141 195 D HN 0.782 nan 8.370 nan 0.000 0.552 196 Y N -2.819 117.553 120.300 0.120 0.000 2.588 196 Y HA 0.553 5.103 4.550 -0.000 0.000 0.343 196 Y C -1.508 174.451 175.900 0.099 0.000 1.065 196 Y CA -1.363 56.808 58.100 0.120 0.000 1.038 196 Y CB 1.582 40.097 38.460 0.092 0.000 1.297 196 Y HN 0.016 nan 8.280 nan 0.000 0.467 197 D N 2.543 122.994 120.400 0.085 0.000 2.225 197 D HA 0.430 5.070 4.640 -0.000 0.000 0.248 197 D C 0.015 176.235 176.300 -0.134 0.000 1.096 197 D CA -0.037 53.957 54.000 -0.010 0.000 0.863 197 D CB 1.743 42.599 40.800 0.093 0.000 1.156 197 D HN 0.569 nan 8.370 nan 0.000 0.450 201 S N 1.425 117.201 115.700 0.127 0.000 2.402 201 S HA 0.011 4.481 4.470 -0.000 0.000 0.229 201 S C 0.814 175.505 174.600 0.151 0.000 1.021 201 S CA 1.033 59.324 58.200 0.151 0.000 0.974 201 S CB -0.130 63.118 63.200 0.080 0.000 0.800 201 S HN 0.750 nan 8.310 nan 0.000 0.484 202 N N -0.154 118.511 118.700 -0.059 0.000 2.262 202 N HA 0.268 5.008 4.740 -0.000 0.000 0.295 202 N C -2.562 172.614 175.510 -0.556 0.000 1.161 202 N CA -1.569 51.249 53.050 -0.388 0.000 0.767 202 N CB 1.911 40.271 38.487 -0.212 0.000 1.499 202 N HN -0.142 nan 8.380 nan 0.000 0.476 203 P HA -0.080 nan 4.420 nan 0.000 0.218 203 P C 0.575 177.734 177.300 -0.235 0.000 1.149 203 P CA 1.400 64.192 63.100 -0.513 0.000 0.817 203 P CB 0.529 31.951 31.700 -0.464 0.000 0.785 204 E N 0.027 120.101 120.200 -0.209 0.000 2.204 204 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 204 E C 1.603 178.152 176.600 -0.085 0.000 0.990 204 E CA 0.996 57.323 56.400 -0.121 0.000 0.821 204 E CB -0.851 28.785 29.700 -0.107 0.000 0.750 204 E HN 0.297 nan 8.360 nan 0.000 0.477 205 D N -0.082 120.265 120.400 -0.089 0.000 2.311 205 D HA -0.127 4.513 4.640 -0.000 0.000 0.212 205 D C 1.065 177.349 176.300 -0.027 0.000 0.972 205 D CA 0.863 54.838 54.000 -0.041 0.000 0.887 205 D CB 0.118 40.903 40.800 -0.025 0.000 0.915 205 D HN 0.275 nan 8.370 nan 0.000 0.497 206 L N -0.898 120.297 121.223 -0.047 0.000 2.769 206 L HA 0.282 4.622 4.340 -0.000 0.000 0.240 206 L C 1.307 178.152 176.870 -0.041 0.000 1.163 206 L CA -0.024 54.792 54.840 -0.041 0.000 0.962 206 L CB 0.360 42.397 42.059 -0.035 0.000 1.258 206 L HN -0.018 nan 8.230 nan 0.000 0.513 207 G N 1.225 109.999 108.800 -0.043 0.000 2.153 207 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 207 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 207 G C 0.133 175.009 174.900 -0.040 0.000 0.994 207 G CA 0.343 45.421 45.100 -0.037 0.000 0.698 207 G HN 0.315 nan 8.290 nan 0.000 0.521 208 V N -4.160 115.723 119.914 -0.051 0.000 2.914 208 V HA 0.928 5.048 4.120 -0.000 0.000 0.314 208 V C 1.097 177.151 176.094 -0.067 0.000 1.084 208 V CA -0.092 62.179 62.300 -0.048 0.000 0.963 208 V CB 1.267 33.068 31.823 -0.035 0.000 1.025 208 V HN 1.299 nan 8.190 nan 0.000 0.432 209 A N 1.527 124.314 122.820 -0.055 0.000 1.969 209 A HA 0.128 4.448 4.320 -0.000 0.000 0.218 209 A C 0.796 178.335 177.584 -0.074 0.000 1.169 209 A CA 2.035 54.033 52.037 -0.064 0.000 0.635 209 A CB -0.511 18.462 19.000 -0.046 0.000 0.810 209 A HN 1.080 nan 8.150 nan 0.000 0.445 210 D N -2.827 117.544 120.400 -0.047 0.000 2.655 210 D HA 0.513 5.153 4.640 -0.000 0.000 0.229 210 D C -1.782 174.537 176.300 0.032 0.000 1.229 210 D CA -0.411 53.581 54.000 -0.013 0.000 0.807 210 D CB 1.482 42.286 40.800 0.007 0.000 1.514 210 D HN 0.028 nan 8.370 nan 0.000 0.444 211 L N 1.935 123.234 121.223 0.126 0.000 2.376 211 L HA 0.549 4.889 4.340 -0.000 0.000 0.275 211 L C -0.995 175.957 176.870 0.137 0.000 0.987 211 L CA -0.305 54.618 54.840 0.139 0.000 0.828 211 L CB 1.342 43.530 42.059 0.215 0.000 1.249 211 L HN 0.297 nan 8.230 nan 0.000 0.409 212 K N 4.989 125.431 120.400 0.069 0.000 2.156 212 K HA 0.558 4.878 4.320 -0.000 0.000 0.254 212 K C -0.953 175.659 176.600 0.020 0.000 0.950 212 K CA -0.874 55.446 56.287 0.055 0.000 0.849 212 K CB 1.628 34.149 32.500 0.034 0.000 1.100 212 K HN 0.526 nan 8.250 nan 0.000 0.434 213 L N 1.573 122.809 121.223 0.021 0.000 2.559 213 L HA 0.019 4.359 4.340 -0.000 0.000 0.274 213 L C 1.318 178.177 176.870 -0.018 0.000 1.205 213 L CA 0.825 55.661 54.840 -0.006 0.000 0.907 213 L CB -0.139 41.922 42.059 0.002 0.000 1.153 213 L HN 1.114 nan 8.230 nan 0.000 0.490 214 G N 1.481 110.266 108.800 -0.025 0.000 2.194 214 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.236 214 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.236 214 G C 0.067 174.951 174.900 -0.026 0.000 0.987 214 G CA -0.329 44.752 45.100 -0.032 0.000 0.635 214 G HN 0.606 nan 8.290 nan 0.000 0.520 215 D N 0.543 120.930 120.400 -0.021 0.000 2.414 215 D HA 0.439 5.079 4.640 -0.000 0.000 0.242 215 D C 0.768 177.064 176.300 -0.006 0.000 1.129 215 D CA 0.135 54.127 54.000 -0.014 0.000 0.885 215 D CB 0.735 41.530 40.800 -0.009 0.000 1.198 215 D HN 0.256 nan 8.370 nan 0.000 0.437 216 I N 2.414 122.985 120.570 0.003 0.000 2.342 216 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 216 I C 0.268 176.382 176.117 -0.006 0.000 1.010 216 I CA -0.431 60.873 61.300 0.007 0.000 1.308 216 I CB 0.995 39.006 38.000 0.019 0.000 1.400 216 I HN 0.071 nan 8.210 nan 0.000 0.488 217 V N 2.858 122.765 119.914 -0.012 0.000 3.040 217 V HA 0.998 5.118 4.120 -0.000 0.000 0.312 217 V C -0.329 175.751 176.094 -0.024 0.000 1.115 217 V CA -0.975 61.310 62.300 -0.024 0.000 0.998 217 V CB 1.682 33.481 31.823 -0.040 0.000 1.042 217 V HN 0.786 nan 8.190 nan 0.000 0.433 218 A N 3.122 125.921 122.820 -0.034 0.000 2.317 218 A HA 0.899 5.219 4.320 -0.000 0.000 0.327 218 A C -0.554 176.996 177.584 -0.055 0.000 1.178 218 A CA -0.737 51.279 52.037 -0.034 0.000 0.817 218 A CB 0.753 19.732 19.000 -0.034 0.000 1.189 218 A HN 0.906 nan 8.150 nan 0.000 0.489 219 I N 2.374 122.917 120.570 -0.046 0.000 2.355 219 I HA 0.190 4.360 4.170 -0.000 0.000 0.288 219 I C -0.060 176.017 176.117 -0.067 0.000 0.999 219 I CA -0.219 61.030 61.300 -0.085 0.000 1.163 219 I CB 1.563 39.527 38.000 -0.059 0.000 1.316 219 I HN 0.699 nan 8.210 nan 0.000 0.454 220 Q N 5.420 125.159 119.800 -0.102 0.000 2.286 220 Q HA 0.151 4.490 4.340 -0.000 0.000 0.257 220 Q C -0.440 175.528 176.000 -0.053 0.000 0.941 220 Q CA -0.292 55.471 55.803 -0.065 0.000 0.912 220 Q CB 0.796 29.498 28.738 -0.059 0.000 1.192 220 Q HN 0.535 nan 8.270 nan 0.000 0.410 221 D N 0.689 121.073 120.400 -0.026 0.000 3.068 221 D HA -0.171 4.469 4.640 -0.000 0.000 0.218 221 D C -0.813 175.521 176.300 0.057 0.000 1.145 221 D CA 1.110 55.068 54.000 -0.070 0.000 0.896 221 D CB -1.341 39.425 40.800 -0.056 0.000 1.105 221 D HN 0.631 nan 8.370 nan 0.000 0.423 222 H N 0.162 119.209 119.070 -0.038 0.000 2.505 222 H HA 0.354 4.910 4.556 -0.000 0.000 0.338 222 H C -0.523 174.797 175.328 -0.013 0.000 1.057 222 H CA -0.877 55.181 56.048 0.016 0.000 1.202 222 H CB 1.695 31.541 29.762 0.139 0.000 1.466 222 H HN -0.117 nan 8.280 nan 0.000 0.499 223 D N 2.116 122.530 120.400 0.023 0.000 2.233 223 D HA 0.078 4.718 4.640 -0.000 0.000 0.240 223 D C -0.091 176.174 176.300 -0.059 0.000 1.074 223 D CA -0.408 53.577 54.000 -0.024 0.000 0.838 223 D CB 0.832 41.606 40.800 -0.043 0.000 1.124 223 D HN 0.477 nan 8.370 nan 0.000 0.475 224 N N 2.430 121.092 118.700 -0.064 0.000 2.416 224 N HA 0.053 4.793 4.740 -0.000 0.000 0.267 224 N C 0.465 175.873 175.510 -0.171 0.000 1.294 224 N CA -0.076 52.910 53.050 -0.108 0.000 0.891 224 N CB 0.857 39.308 38.487 -0.060 0.000 1.238 224 N HN 0.243 nan 8.380 nan 0.000 0.508 225 S N -0.074 115.489 115.700 -0.229 0.000 2.383 225 S HA -0.023 4.447 4.470 -0.000 0.000 0.227 225 S C 0.687 174.755 174.600 -0.888 0.000 1.026 225 S CA 1.306 59.198 58.200 -0.514 0.000 0.981 225 S CB 0.151 63.034 63.200 -0.528 0.000 0.818 225 S HN 0.410 nan 8.310 nan 0.000 0.472 226 Y N 0.163 120.430 120.300 -0.055 0.000 2.888 226 Y HA 0.503 5.053 4.550 -0.000 0.000 0.125 226 Y C 1.649 177.507 175.900 -0.070 0.000 0.880 226 Y CA -0.559 57.508 58.100 -0.054 0.000 1.860 226 Y CB -0.842 37.590 38.460 -0.046 0.000 1.224 226 Y HN 0.170 nan 8.280 nan 0.000 0.288 227 G N 0.772 109.630 108.800 0.097 0.000 2.651 227 G HA2 0.405 4.365 3.960 -0.000 0.000 0.260 227 G HA3 0.405 4.365 3.960 -0.000 0.000 0.260 227 G C -0.937 173.900 174.900 -0.106 0.000 1.216 227 G CA -0.310 44.781 45.100 -0.014 0.000 0.913 227 G HN 0.073 nan 8.290 nan 0.000 0.535 228 V N 0.561 120.367 119.914 -0.179 0.000 2.498 228 V HA 0.550 4.670 4.120 -0.000 0.000 0.279 228 V C 1.247 177.097 176.094 -0.406 0.000 1.048 228 V CA 0.960 63.042 62.300 -0.363 0.000 0.967 228 V CB 0.618 32.166 31.823 -0.459 0.000 0.988 228 V HN 1.766 nan 8.190 nan 0.000 0.473 229 G N 3.457 111.945 108.800 -0.520 0.000 2.182 229 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 229 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 229 G C 0.206 174.745 174.900 -0.601 0.000 1.042 229 G CA 0.288 45.036 45.100 -0.586 0.000 0.775 229 G HN 0.713 nan 8.290 nan 0.000 0.501 230 K N 0.232 120.421 120.400 -0.352 0.000 2.402 230 K HA 0.247 4.567 4.320 -0.000 0.000 0.285 230 K C 0.238 176.734 176.600 -0.173 0.000 1.054 230 K CA -0.711 55.462 56.287 -0.191 0.000 1.001 230 K CB 0.093 32.539 32.500 -0.090 0.000 0.946 230 K HN 0.295 nan 8.250 nan 0.000 0.473 231 Y N 5.135 125.351 120.300 -0.139 0.000 2.569 231 Y HA 0.033 4.583 4.550 -0.000 0.000 0.332 231 Y C -0.405 175.524 175.900 0.048 0.000 1.120 231 Y CA 0.377 58.507 58.100 0.049 0.000 1.416 231 Y CB 0.382 38.901 38.460 0.099 0.000 1.210 231 Y HN 0.572 nan 8.280 nan 0.000 0.528 232 R N 6.547 126.649 120.500 -0.663 0.000 2.510 232 R HA 0.236 4.576 4.340 -0.000 0.000 0.287 232 R C -1.391 174.522 176.300 -0.646 0.000 1.084 232 R CA -0.884 54.889 56.100 -0.545 0.000 0.934 232 R CB 1.005 31.179 30.300 -0.210 0.000 1.201 232 R HN 0.743 nan 8.270 nan 0.000 0.431 233 K N 2.428 122.484 120.400 -0.573 0.000 2.436 233 K HA 0.136 4.456 4.320 -0.000 0.000 0.282 233 K C 0.514 177.026 176.600 -0.146 0.000 1.044 233 K CA 1.703 57.819 56.287 -0.285 0.000 1.028 233 K CB 0.480 32.950 32.500 -0.049 0.000 0.919 233 K HN 0.880 nan 8.250 nan 0.000 0.474 234 G N 2.122 110.857 108.800 -0.108 0.000 2.213 234 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 234 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 234 G C 0.154 175.014 174.900 -0.066 0.000 0.991 234 G CA 0.017 45.077 45.100 -0.066 0.000 0.629 234 G HN 0.909 nan 8.290 nan 0.000 0.517 235 A N -0.577 122.189 122.820 -0.089 0.000 2.366 235 A HA 0.773 5.093 4.320 -0.000 0.000 0.249 235 A C 0.308 177.871 177.584 -0.036 0.000 1.084 235 A CA 0.623 52.625 52.037 -0.058 0.000 0.794 235 A CB 1.429 20.394 19.000 -0.058 0.000 1.034 235 A HN 1.750 nan 8.150 nan 0.000 0.491 236 V N 0.860 120.762 119.914 -0.020 0.000 2.888 236 V HA 0.676 4.796 4.120 -0.000 0.000 0.309 236 V C -0.475 175.624 176.094 0.008 0.000 1.114 236 V CA -0.247 62.047 62.300 -0.010 0.000 0.940 236 V CB 2.455 34.262 31.823 -0.027 0.000 1.021 236 V HN 1.063 nan 8.190 nan 0.000 0.426 237 S N 6.615 122.334 115.700 0.031 0.000 2.536 237 S HA 0.748 5.218 4.470 -0.000 0.000 0.298 237 S C -1.019 173.599 174.600 0.031 0.000 1.083 237 S CA -0.601 57.626 58.200 0.045 0.000 0.995 237 S CB 1.686 64.950 63.200 0.107 0.000 1.058 237 S HN 0.617 nan 8.310 nan 0.000 0.488 238 I N 1.993 122.581 120.570 0.031 0.000 2.441 238 I HA 0.734 4.904 4.170 -0.000 0.000 0.295 238 I C 0.668 176.811 176.117 0.043 0.000 0.994 238 I CA -0.201 61.114 61.300 0.025 0.000 1.144 238 I CB 1.037 39.051 38.000 0.024 0.000 1.314 238 I HN 0.826 nan 8.210 nan 0.000 0.445 239 G N 4.392 113.211 108.800 0.032 0.000 2.727 239 G HA2 0.660 4.620 3.960 -0.000 0.000 0.289 239 G HA3 0.660 4.620 3.960 -0.000 0.000 0.289 239 G C -1.814 173.100 174.900 0.023 0.000 1.418 239 G CA -0.420 44.704 45.100 0.040 0.000 0.818 239 G HN 0.278 nan 8.290 nan 0.000 0.486 240 V N 0.316 120.245 119.914 0.026 0.000 2.495 240 V HA 0.422 4.542 4.120 -0.000 0.000 0.298 240 V C 0.133 176.223 176.094 -0.007 0.000 1.031 240 V CA -0.744 61.565 62.300 0.015 0.000 0.871 240 V CB 1.621 33.464 31.823 0.033 0.000 0.988 240 V HN 0.581 nan 8.190 nan 0.000 0.432 241 V N 5.897 125.794 119.914 -0.029 0.000 2.479 241 V HA 0.105 4.225 4.120 -0.000 0.000 0.281 241 V C 0.998 177.058 176.094 -0.058 0.000 1.031 241 V CA 0.709 62.969 62.300 -0.067 0.000 1.038 241 V CB 1.218 33.000 31.823 -0.069 0.000 0.981 241 V HN 0.866 nan 8.190 nan 0.000 0.478 242 V N 1.789 121.649 119.914 -0.089 0.000 3.572 242 V HA 0.379 4.499 4.120 -0.000 0.000 0.260 242 V C 0.569 176.670 176.094 0.012 0.000 1.324 242 V CA 0.568 62.860 62.300 -0.014 0.000 1.068 242 V CB -0.314 31.545 31.823 0.060 0.000 0.837 242 V HN 0.969 nan 8.190 nan 0.000 0.450 243 H N 0.043 119.083 119.070 -0.051 0.000 2.960 243 H HA 0.692 5.248 4.556 -0.000 0.000 0.338 243 H C -0.479 174.770 175.328 -0.132 0.000 1.261 243 H CA 0.129 56.118 56.048 -0.098 0.000 1.136 243 H CB 1.620 31.288 29.762 -0.158 0.000 1.875 243 H HN 0.275 nan 8.280 nan 0.000 0.550 244 S N 0.768 116.524 115.700 0.093 0.000 2.624 244 S HA 0.540 5.010 4.470 -0.000 0.000 0.263 244 S C 0.664 175.209 174.600 -0.092 0.000 1.287 244 S CA -0.236 57.941 58.200 -0.037 0.000 0.990 244 S CB 0.674 63.869 63.200 -0.009 0.000 0.950 244 S HN 0.940 nan 8.310 nan 0.000 0.561 245 A N 0.167 122.814 122.820 -0.288 0.000 2.536 245 A HA 0.428 4.748 4.320 -0.000 0.000 0.234 245 A C 0.328 177.822 177.584 -0.149 0.000 1.076 245 A CA -0.247 51.592 52.037 -0.331 0.000 0.769 245 A CB -0.942 17.783 19.000 -0.458 0.000 1.020 245 A HN 0.977 nan 8.150 nan 0.000 0.508 246 C N -0.214 119.016 119.300 -0.116 0.000 2.802 246 C HA 0.545 5.005 4.460 -0.000 0.000 0.307 246 C C 1.620 176.602 174.990 -0.013 0.000 1.222 246 C CA 0.038 58.974 59.018 -0.137 0.000 1.580 246 C CB 1.424 28.997 27.740 -0.279 0.000 2.119 246 C HN 1.049 nan 8.230 nan 0.000 0.479 247 V N -0.330 119.586 119.914 0.004 0.000 3.471 247 V HA 0.176 4.296 4.120 -0.000 0.000 0.258 247 V C 0.722 176.854 176.094 0.064 0.000 1.192 247 V CA 0.801 63.128 62.300 0.046 0.000 1.116 247 V CB -0.299 31.554 31.823 0.050 0.000 0.792 247 V HN 0.694 nan 8.190 nan 0.000 0.459 248 S N 1.390 117.133 115.700 0.073 0.000 2.616 248 S HA 0.787 5.257 4.470 -0.000 0.000 0.277 248 S C 0.438 175.152 174.600 0.191 0.000 1.234 248 S CA 0.055 58.323 58.200 0.114 0.000 1.028 248 S CB 1.392 64.644 63.200 0.086 0.000 0.988 248 S HN 0.917 nan 8.310 nan 0.000 0.522 249 A N 1.080 123.999 122.820 0.164 0.000 2.546 249 A HA 0.468 4.788 4.320 -0.000 0.000 0.243 249 A C 1.477 179.171 177.584 0.183 0.000 1.063 249 A CA 0.424 52.547 52.037 0.143 0.000 0.757 249 A CB -1.156 17.904 19.000 0.100 0.000 0.991 249 A HN 1.845 nan 8.150 nan 0.000 0.503 250 G N 1.578 110.438 108.800 0.100 0.000 2.176 250 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.253 250 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.253 250 G C 0.181 174.996 174.900 -0.143 0.000 0.979 250 G CA 0.535 45.629 45.100 -0.009 0.000 0.641 250 G HN 1.086 nan 8.290 nan 0.000 0.530 251 H N -0.187 118.931 119.070 0.080 0.000 2.710 251 H HA 0.713 5.269 4.556 -0.000 0.000 0.361 251 H C 0.597 175.932 175.328 0.010 0.000 1.175 251 H CA 0.187 56.276 56.048 0.069 0.000 1.206 251 H CB 1.955 31.755 29.762 0.063 0.000 1.750 251 H HN 0.926 nan 8.280 nan 0.000 0.553 252 G N 0.440 109.302 108.800 0.103 0.000 2.321 252 G HA2 0.133 4.093 3.960 -0.000 0.000 0.296 252 G HA3 0.133 4.093 3.960 -0.000 0.000 0.296 252 G C -3.210 171.640 174.900 -0.083 0.000 1.287 252 G CA -1.038 44.060 45.100 -0.002 0.000 0.846 252 G HN 0.236 nan 8.290 nan 0.000 0.508 253 P HA 0.333 nan 4.420 nan 0.000 0.265 253 P C 0.550 177.558 177.300 -0.486 0.000 1.193 253 P CA 0.625 63.490 63.100 -0.391 0.000 0.765 253 P CB 0.802 32.322 31.700 -0.300 0.000 0.823 254 G N 1.937 110.119 108.800 -1.029 0.000 2.420 254 G HA2 0.483 4.442 3.960 -0.000 0.000 0.284 254 G HA3 0.483 4.442 3.960 -0.000 0.000 0.284 254 G C -1.017 173.730 174.900 -0.255 0.000 1.177 254 G CA -0.328 44.437 45.100 -0.558 0.000 0.841 254 G HN 0.355 nan 8.290 nan 0.000 0.527 255 V N 1.706 121.565 119.914 -0.092 0.000 2.487 255 V HA 0.338 4.458 4.120 -0.000 0.000 0.298 255 V C -0.192 175.965 176.094 0.105 0.000 1.028 255 V CA -0.717 61.563 62.300 -0.033 0.000 0.860 255 V CB 1.760 33.514 31.823 -0.116 0.000 0.991 255 V HN 0.523 nan 8.190 nan 0.000 0.427 256 V N 5.667 125.638 119.914 0.095 0.000 2.370 256 V HA 0.343 4.463 4.120 -0.000 0.000 0.279 256 V C 0.132 176.289 176.094 0.105 0.000 1.029 256 V CA -0.511 61.861 62.300 0.121 0.000 0.870 256 V CB 1.883 33.764 31.823 0.097 0.000 0.984 256 V HN 0.641 nan 8.190 nan 0.000 0.451 257 V N 7.255 127.243 119.914 0.123 0.000 2.555 257 V HA 0.340 4.460 4.120 -0.000 0.000 0.286 257 V C 0.262 176.385 176.094 0.048 0.000 1.044 257 V CA 0.120 62.478 62.300 0.096 0.000 1.026 257 V CB 0.887 32.770 31.823 0.101 0.000 0.981 257 V HN 0.791 nan 8.190 nan 0.000 0.480 261 G N 2.517 111.296 108.800 -0.035 0.000 2.364 261 G HA2 0.475 4.435 3.960 -0.000 0.000 0.286 261 G HA3 0.475 4.435 3.960 -0.000 0.000 0.286 261 G C -1.859 173.022 174.900 -0.031 0.000 1.241 261 G CA -0.372 44.707 45.100 -0.034 0.000 0.887 261 G HN 0.804 nan 8.290 nan 0.000 0.484 262 D N -0.415 119.968 120.400 -0.028 0.000 2.225 262 D HA 0.371 5.011 4.640 -0.000 0.000 0.249 262 D C 1.679 177.957 176.300 -0.037 0.000 1.052 262 D CA 0.036 54.018 54.000 -0.030 0.000 0.909 262 D CB 1.553 42.340 40.800 -0.023 0.000 1.186 262 D HN 0.540 nan 8.370 nan 0.000 0.431 263 E N 0.883 121.060 120.200 -0.039 0.000 2.265 263 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 263 E C 1.203 177.775 176.600 -0.047 0.000 0.996 263 E CA 1.157 57.530 56.400 -0.044 0.000 0.832 263 E CB -0.171 29.506 29.700 -0.038 0.000 0.756 263 E HN 0.339 nan 8.360 nan 0.000 0.491 264 S N 0.076 115.755 115.700 -0.036 0.000 2.515 264 S HA -0.006 4.463 4.470 -0.000 0.000 0.231 264 S C 1.622 176.200 174.600 -0.037 0.000 0.987 264 S CA 0.402 58.583 58.200 -0.031 0.000 0.936 264 S CB 0.170 63.360 63.200 -0.017 0.000 0.766 264 S HN 0.125 nan 8.310 nan 0.000 0.528 265 K N 0.231 120.606 120.400 -0.042 0.000 2.424 265 K HA 0.450 4.770 4.320 -0.000 0.000 0.198 265 K C 0.183 176.729 176.600 -0.090 0.000 1.190 265 K CA 0.195 56.458 56.287 -0.040 0.000 0.935 265 K CB 0.491 32.990 32.500 -0.002 0.000 1.087 265 K HN 0.416 nan 8.250 nan 0.000 0.524 266 I N 2.626 123.140 120.570 -0.094 0.000 2.362 266 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 266 I C -0.492 175.544 176.117 -0.134 0.000 0.994 266 I CA -0.589 60.643 61.300 -0.114 0.000 1.158 266 I CB 1.349 39.304 38.000 -0.073 0.000 1.315 266 I HN -0.225 nan 8.210 nan 0.000 0.451 267 L N 8.440 129.545 121.223 -0.197 0.000 2.356 267 L HA 0.419 4.758 4.340 -0.000 0.000 0.264 267 L C -2.461 174.342 176.870 -0.112 0.000 1.029 267 L CA -1.781 52.941 54.840 -0.197 0.000 0.897 267 L CB 1.063 42.881 42.059 -0.401 0.000 1.256 267 L HN 0.252 nan 8.230 nan 0.000 0.444 268 P HA 0.162 nan 4.420 nan 0.000 0.271 268 P C -0.881 176.411 177.300 -0.014 0.000 1.216 268 P CA -0.052 63.027 63.100 -0.035 0.000 0.771 268 P CB 0.776 32.456 31.700 -0.034 0.000 0.864 269 E N 1.026 121.228 120.200 0.003 0.000 2.218 269 E HA 0.183 4.533 4.350 -0.000 0.000 0.263 269 E C -0.760 175.841 176.600 0.002 0.000 0.879 269 E CA -0.661 55.748 56.400 0.015 0.000 0.762 269 E CB 1.520 31.248 29.700 0.047 0.000 1.166 269 E HN 0.405 nan 8.360 nan 0.000 0.415 270 E N 3.056 123.255 120.200 -0.002 0.000 2.257 270 E HA 0.227 4.577 4.350 -0.000 0.000 0.278 270 E C -0.557 176.039 176.600 -0.006 0.000 1.049 270 E CA -0.490 55.905 56.400 -0.007 0.000 0.876 270 E CB 0.666 30.359 29.700 -0.011 0.000 1.035 270 E HN 0.309 nan 8.360 nan 0.000 0.419 271 V N 1.033 120.943 119.914 -0.007 0.000 3.155 271 V HA 0.346 4.466 4.120 -0.000 0.000 0.313 271 V C 1.074 177.163 176.094 -0.008 0.000 1.162 271 V CA -0.665 61.631 62.300 -0.006 0.000 1.048 271 V CB 1.700 33.521 31.823 -0.004 0.000 1.092 271 V HN 0.878 nan 8.190 nan 0.000 0.447 272 E N 0.704 120.899 120.200 -0.009 0.000 2.072 272 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 272 E C 1.041 177.634 176.600 -0.012 0.000 0.985 272 E CA 1.015 57.409 56.400 -0.011 0.000 0.801 272 E CB 0.247 29.941 29.700 -0.011 0.000 0.750 272 E HN 0.654 nan 8.360 nan 0.000 0.452 273 R N -0.703 119.791 120.500 -0.010 0.000 2.538 273 R HA 0.559 4.899 4.340 -0.000 0.000 0.292 273 R C -1.967 174.331 176.300 -0.003 0.000 1.008 273 R CA -0.067 56.024 56.100 -0.015 0.000 0.896 273 R CB 2.055 32.340 30.300 -0.025 0.000 1.187 273 R HN 0.049 nan 8.270 nan 0.000 0.440 274 A N 4.549 127.366 122.820 -0.006 0.000 2.684 274 A HA 0.360 4.680 4.320 -0.000 0.000 0.289 274 A C -1.676 175.905 177.584 -0.005 0.000 1.139 274 A CA -0.728 51.324 52.037 0.025 0.000 0.793 274 A CB 0.923 19.941 19.000 0.030 0.000 1.334 274 A HN 0.678 nan 8.150 nan 0.000 0.408 275 N N 2.571 121.227 118.700 -0.075 0.000 2.336 275 N HA 0.270 5.010 4.740 -0.000 0.000 0.290 275 N C 0.787 176.136 175.510 -0.269 0.000 1.058 275 N CA -0.434 52.538 53.050 -0.130 0.000 0.865 275 N CB 1.760 40.164 38.487 -0.139 0.000 1.581 275 N HN 0.652 nan 8.380 nan 0.000 0.480 276 I N 1.028 121.524 120.570 -0.124 0.000 2.756 276 I HA -0.120 4.049 4.170 -0.000 0.000 0.262 276 I C 1.766 177.743 176.117 -0.232 0.000 1.225 276 I CA 1.097 62.348 61.300 -0.081 0.000 1.472 276 I CB -0.202 37.818 38.000 0.033 0.000 1.094 276 I HN 0.406 nan 8.210 nan 0.000 0.454 277 S N 0.923 116.466 115.700 -0.262 0.000 2.419 277 S HA -0.193 4.277 4.470 -0.000 0.000 0.233 277 S C 1.465 175.871 174.600 -0.323 0.000 1.016 277 S CA 1.300 59.338 58.200 -0.271 0.000 0.974 277 S CB -0.648 62.416 63.200 -0.227 0.000 0.786 277 S HN 0.495 nan 8.310 nan 0.000 0.492 278 D N 0.618 120.705 120.400 -0.522 0.000 2.310 278 D HA -0.019 4.621 4.640 -0.000 0.000 0.212 278 D C 0.381 176.418 176.300 -0.439 0.000 0.965 278 D CA 0.977 54.635 54.000 -0.570 0.000 0.879 278 D CB -0.136 40.173 40.800 -0.817 0.000 0.921 278 D HN 0.704 nan 8.370 nan 0.000 0.510 279 Y N -1.145 119.100 120.300 -0.093 0.000 2.610 279 Y HA 0.309 4.859 4.550 -0.000 0.000 0.254 279 Y C 1.806 177.606 175.900 -0.167 0.000 1.110 279 Y CA -0.442 57.593 58.100 -0.108 0.000 1.238 279 Y CB -0.427 37.975 38.460 -0.096 0.000 1.322 279 Y HN -0.172 nan 8.280 nan 0.000 0.547 280 L N -0.349 120.815 121.223 -0.098 0.000 2.131 280 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 280 L C 0.742 177.300 176.870 -0.520 0.000 1.092 280 L CA 1.324 55.998 54.840 -0.277 0.000 0.759 280 L CB -0.052 41.879 42.059 -0.214 0.000 0.903 280 L HN 0.215 nan 8.230 nan 0.000 0.435 281 V N 0.000 119.757 119.914 -0.261 0.000 2.409 281 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 281 V CA 0.000 62.181 62.300 -0.198 0.000 1.235 281 V CB 0.000 31.755 31.823 -0.114 0.000 1.184 281 V HN 0.000 nan 8.190 nan 0.000 0.556