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 1k23_1_B DATA FIRST_RESID 2 DATA SEQUENCE EKILIFGHQN PDTDTICSAI AYADLKNKLG FNAEPVRLGQ VNGETQYALD DATA SEQUENCE YFKQESPRLV ETAANEVNGV ILVDHNERQQ SIKDIEEVQV LEVIDHHRIA DATA SEQUENCE NFETAEPLYY RAEPVGCTAT ILNKXYKENN VKIEKEIAGL XLSAIISDSL DATA SEQUENCE LFKSPTCTDQ DVAAAKELAE IAGVDAEEYG LNXLKAGADL SKKTVEELIS DATA SEQUENCE LDAKEFTLGS KKVEIAQVNT VDIEDVKKRQ AELEAVISKV VAEKNLDLFL DATA SEQUENCE LVITDILEND SLALAIGNEA AKVEKAFNVT LENNTALLKG VVSRKKQVVP DATA SEQUENCE VLTDA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.631 176.600 0.051 0.000 1.382 2 E CA 0.000 56.424 56.400 0.041 0.000 0.976 2 E CB 0.000 29.728 29.700 0.046 0.000 0.812 3 K N 3.461 123.887 120.400 0.042 0.000 2.218 3 K HA 0.469 4.789 4.320 -0.000 0.000 0.276 3 K C -0.451 176.177 176.600 0.046 0.000 1.022 3 K CA -0.228 56.086 56.287 0.044 0.000 0.946 3 K CB 0.569 33.092 32.500 0.037 0.000 1.000 3 K HN 0.358 nan 8.250 nan 0.000 0.468 4 I N 3.716 124.311 120.570 0.041 0.000 2.646 4 I HA 0.273 4.443 4.170 -0.000 0.000 0.299 4 I C -1.034 175.107 176.117 0.040 0.000 1.036 4 I CA -1.310 60.006 61.300 0.028 0.000 1.074 4 I CB 1.739 39.730 38.000 -0.016 0.000 1.258 4 I HN 0.387 nan 8.210 nan 0.000 0.430 5 L N 5.991 127.256 121.223 0.070 0.000 2.305 5 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 5 L C -0.531 176.389 176.870 0.083 0.000 1.013 5 L CA -0.190 54.736 54.840 0.143 0.000 0.819 5 L CB 1.331 43.550 42.059 0.268 0.000 1.227 5 L HN 0.346 nan 8.230 nan 0.000 0.417 6 I N 5.494 126.108 120.570 0.074 0.000 2.378 6 I HA 0.541 4.711 4.170 -0.000 0.000 0.291 6 I C -0.854 175.325 176.117 0.104 0.000 0.992 6 I CA -0.607 60.669 61.300 -0.039 0.000 1.154 6 I CB 1.043 39.035 38.000 -0.013 0.000 1.315 6 I HN 0.498 nan 8.210 nan 0.000 0.448 7 F N 3.381 123.381 119.950 0.083 0.000 2.693 7 F HA 0.845 5.371 4.527 -0.000 0.000 0.309 7 F C -0.070 175.803 175.800 0.122 0.000 1.129 7 F CA -0.930 57.113 58.000 0.071 0.000 0.948 7 F CB 0.494 39.523 39.000 0.048 0.000 1.315 7 F HN 0.424 nan 8.300 nan 0.000 0.447 8 G N -0.470 108.500 108.800 0.283 0.000 2.641 8 G HA2 0.509 4.469 3.960 -0.000 0.000 0.239 8 G HA3 0.509 4.469 3.960 -0.000 0.000 0.239 8 G C -0.937 173.835 174.900 -0.213 0.000 1.402 8 G CA -0.350 44.814 45.100 0.107 0.000 1.046 8 G HN 1.106 nan 8.290 nan 0.000 0.565 9 H N -1.461 117.317 119.070 -0.487 0.000 2.548 9 H HA 0.502 5.058 4.556 -0.000 0.000 0.366 9 H C 0.343 175.534 175.328 -0.228 0.000 1.433 9 H CA -0.544 55.137 56.048 -0.611 0.000 1.443 9 H CB 0.177 29.650 29.762 -0.482 0.000 1.594 9 H HN 0.401 nan 8.280 nan 0.000 0.608 10 Q N -0.104 119.711 119.800 0.024 0.000 2.396 10 Q HA 0.107 4.447 4.340 -0.000 0.000 0.221 10 Q C -0.146 175.931 176.000 0.129 0.000 1.025 10 Q CA -0.568 55.250 55.803 0.025 0.000 0.946 10 Q CB 0.351 29.098 28.738 0.014 0.000 1.224 10 Q HN 0.676 nan 8.270 nan 0.000 0.539 11 N N 0.463 119.196 118.700 0.054 0.000 2.696 11 N HA -0.112 4.628 4.740 -0.000 0.000 0.256 11 N C -2.497 173.073 175.510 0.099 0.000 1.031 11 N CA 0.353 53.446 53.050 0.071 0.000 0.730 11 N CB -1.380 37.155 38.487 0.080 0.000 0.894 11 N HN 0.474 nan 8.380 nan 0.000 0.544 12 P HA -0.045 nan 4.420 nan 0.000 0.258 12 P C -0.005 177.280 177.300 -0.025 0.000 1.172 12 P CA 0.559 63.582 63.100 -0.128 0.000 0.762 12 P CB 0.429 32.066 31.700 -0.106 0.000 0.764 13 D N 1.486 121.876 120.400 -0.016 0.000 2.437 13 D HA 0.141 4.781 4.640 -0.000 0.000 0.259 13 D C 1.048 177.372 176.300 0.039 0.000 1.118 13 D CA -0.676 53.370 54.000 0.076 0.000 1.017 13 D CB -0.474 40.437 40.800 0.185 0.000 1.120 13 D HN 0.135 nan 8.370 nan 0.000 0.541 14 T N -0.813 113.778 114.554 0.062 0.000 2.881 14 T HA -0.155 4.195 4.350 -0.000 0.000 0.270 14 T C 1.056 175.791 174.700 0.059 0.000 1.068 14 T CA 1.469 63.606 62.100 0.061 0.000 1.131 14 T CB -0.243 68.666 68.868 0.069 0.000 0.871 14 T HN 0.470 nan 8.240 nan 0.000 0.479 15 D N 0.874 121.321 120.400 0.078 0.000 2.091 15 D HA -0.063 4.576 4.640 -0.000 0.000 0.199 15 D C 2.310 178.649 176.300 0.066 0.000 0.980 15 D CA 1.128 55.183 54.000 0.091 0.000 0.831 15 D CB -0.467 40.434 40.800 0.169 0.000 0.987 15 D HN 0.178 nan 8.370 nan 0.000 0.460 16 T N 0.656 115.218 114.554 0.013 0.000 2.737 16 T HA -0.116 4.233 4.350 -0.000 0.000 0.269 16 T C 1.817 176.500 174.700 -0.028 0.000 1.040 16 T CA 0.708 62.756 62.100 -0.087 0.000 1.142 16 T CB 0.017 68.609 68.868 -0.461 0.000 0.861 16 T HN 0.140 nan 8.240 nan 0.000 0.456 17 I N 0.405 120.970 120.570 -0.010 0.000 2.270 17 I HA -0.050 4.120 4.170 -0.000 0.000 0.239 17 I C 2.732 178.877 176.117 0.045 0.000 1.080 17 I CA 0.779 62.093 61.300 0.022 0.000 1.383 17 I CB -1.461 36.555 38.000 0.027 0.000 1.097 17 I HN 0.319 nan 8.210 nan 0.000 0.420 18 C N 0.653 119.981 119.300 0.047 0.000 2.432 18 C HA -0.116 4.344 4.460 -0.000 0.000 0.277 18 C C 3.196 178.220 174.990 0.057 0.000 1.249 18 C CA 1.052 60.098 59.018 0.046 0.000 1.725 18 C CB -1.020 26.740 27.740 0.034 0.000 2.028 18 C HN 0.499 nan 8.230 nan 0.000 0.477 19 S N 0.853 116.590 115.700 0.060 0.000 2.383 19 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 19 S C 2.170 176.834 174.600 0.106 0.000 1.030 19 S CA 1.375 59.620 58.200 0.075 0.000 1.002 19 S CB -0.460 62.776 63.200 0.060 0.000 0.829 19 S HN 0.716 nan 8.310 nan 0.000 0.467 20 A N 1.520 124.397 122.820 0.095 0.000 1.877 20 A HA -0.067 4.252 4.320 -0.000 0.000 0.216 20 A C 2.063 179.709 177.584 0.104 0.000 1.186 20 A CA 1.312 53.414 52.037 0.108 0.000 0.620 20 A CB -0.725 18.338 19.000 0.105 0.000 0.822 20 A HN 0.492 nan 8.150 nan 0.000 0.443 21 I N -0.282 120.340 120.570 0.087 0.000 2.226 21 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 21 I C 2.997 179.172 176.117 0.097 0.000 1.100 21 I CA 1.033 62.380 61.300 0.077 0.000 1.374 21 I CB -0.429 37.609 38.000 0.063 0.000 1.057 21 I HN 0.369 nan 8.210 nan 0.000 0.413 22 A N 0.337 123.230 122.820 0.122 0.000 1.865 22 A HA -0.291 4.028 4.320 -0.000 0.000 0.217 22 A C 2.341 180.076 177.584 0.252 0.000 1.191 22 A CA 1.742 53.893 52.037 0.189 0.000 0.623 22 A CB -1.130 17.980 19.000 0.184 0.000 0.826 22 A HN 0.473 nan 8.150 nan 0.000 0.444 23 Y N 0.608 120.929 120.300 0.035 0.000 2.242 23 Y HA -0.024 4.525 4.550 -0.000 0.000 0.291 23 Y C 2.724 178.587 175.900 -0.061 0.000 1.137 23 Y CA 0.574 58.644 58.100 -0.051 0.000 1.181 23 Y CB -0.824 37.592 38.460 -0.072 0.000 0.989 23 Y HN 0.325 nan 8.280 nan 0.000 0.527 24 A N -0.162 122.635 122.820 -0.039 0.000 1.908 24 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 24 A C 2.045 179.577 177.584 -0.086 0.000 1.181 24 A CA 2.110 54.081 52.037 -0.110 0.000 0.627 24 A CB -1.071 17.919 19.000 -0.016 0.000 0.818 24 A HN 0.535 nan 8.150 nan 0.000 0.445 25 D N -0.397 120.007 120.400 0.007 0.000 2.084 25 D HA -0.165 4.474 4.640 -0.000 0.000 0.194 25 D C 1.873 178.179 176.300 0.011 0.000 0.990 25 D CA 1.389 55.419 54.000 0.050 0.000 0.826 25 D CB -0.290 40.594 40.800 0.141 0.000 0.971 25 D HN 0.311 nan 8.370 nan 0.000 0.453 26 L N -0.093 121.104 121.223 -0.043 0.000 2.013 26 L HA -0.224 4.115 4.340 -0.000 0.000 0.212 26 L C 2.294 179.031 176.870 -0.221 0.000 1.073 26 L CA 1.493 56.188 54.840 -0.242 0.000 0.753 26 L CB -0.343 41.398 42.059 -0.530 0.000 0.890 26 L HN 0.096 nan 8.230 nan 0.000 0.432 27 K N 0.106 120.291 120.400 -0.359 0.000 2.009 27 K HA -0.171 4.148 4.320 -0.000 0.000 0.210 27 K C 1.829 178.424 176.600 -0.008 0.000 1.049 27 K CA 1.525 57.610 56.287 -0.336 0.000 0.929 27 K CB -0.658 31.508 32.500 -0.557 0.000 0.714 27 K HN 0.463 nan 8.250 nan 0.000 0.440 28 N N 1.087 119.773 118.700 -0.024 0.000 2.104 28 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 28 N C 1.488 177.021 175.510 0.038 0.000 1.024 28 N CA 0.947 54.019 53.050 0.036 0.000 0.853 28 N CB -0.111 38.384 38.487 0.014 0.000 1.008 28 N HN 0.157 nan 8.380 nan 0.000 0.424 29 K N 0.933 121.349 120.400 0.027 0.000 2.360 29 K HA -0.004 4.316 4.320 -0.000 0.000 0.201 29 K C 1.439 178.058 176.600 0.031 0.000 1.046 29 K CA 0.410 56.717 56.287 0.033 0.000 0.945 29 K CB -0.108 32.425 32.500 0.054 0.000 0.750 29 K HN 0.315 nan 8.250 nan 0.000 0.464 30 L N -0.052 121.209 121.223 0.064 0.000 2.653 30 L HA 0.144 4.484 4.340 -0.000 0.000 0.231 30 L C 0.754 177.630 176.870 0.009 0.000 1.153 30 L CA 0.092 54.988 54.840 0.093 0.000 0.933 30 L CB 0.038 42.205 42.059 0.180 0.000 1.175 30 L HN 0.301 nan 8.230 nan 0.000 0.473 31 G N -0.479 108.289 108.800 -0.053 0.000 2.130 31 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 31 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 31 G C -0.078 174.562 174.900 -0.434 0.000 0.999 31 G CA -0.356 44.597 45.100 -0.245 0.000 0.686 31 G HN 0.176 nan 8.290 nan 0.000 0.515 32 F N -0.410 119.491 119.950 -0.081 0.000 2.525 32 F HA 0.705 5.232 4.527 -0.000 0.000 0.346 32 F C 0.630 176.388 175.800 -0.070 0.000 1.072 32 F CA -1.360 56.591 58.000 -0.082 0.000 1.033 32 F CB 1.151 40.081 39.000 -0.116 0.000 1.324 32 F HN -0.019 nan 8.300 nan 0.000 0.491 33 N N 0.699 119.496 118.700 0.161 0.000 2.898 33 N HA 0.558 5.298 4.740 -0.000 0.000 0.245 33 N C -1.580 173.963 175.510 0.055 0.000 1.185 33 N CA -0.063 53.030 53.050 0.071 0.000 0.879 33 N CB 0.503 39.017 38.487 0.045 0.000 1.157 33 N HN 0.710 nan 8.380 nan 0.000 0.503 34 A N 1.587 124.423 122.820 0.027 0.000 2.355 34 A HA 0.669 4.989 4.320 -0.000 0.000 0.324 34 A C -0.712 176.873 177.584 0.002 0.000 1.117 34 A CA -0.683 51.347 52.037 -0.011 0.000 0.785 34 A CB 1.191 20.137 19.000 -0.091 0.000 1.254 34 A HN 0.541 nan 8.150 nan 0.000 0.453 35 E N 1.875 122.085 120.200 0.018 0.000 2.246 35 E HA 0.480 4.830 4.350 -0.000 0.000 0.266 35 E C -2.882 173.753 176.600 0.058 0.000 0.880 35 E CA -2.112 54.309 56.400 0.036 0.000 0.762 35 E CB 2.238 31.965 29.700 0.044 0.000 1.180 35 E HN 0.346 nan 8.360 nan 0.000 0.416 36 P HA 0.129 nan 4.420 nan 0.000 0.276 36 P C -1.152 176.206 177.300 0.098 0.000 1.230 36 P CA -0.236 62.913 63.100 0.081 0.000 0.776 36 P CB 0.951 32.691 31.700 0.066 0.000 0.888 37 V N 3.825 123.827 119.914 0.147 0.000 2.971 37 V HA 0.532 4.652 4.120 -0.000 0.000 0.309 37 V C 0.003 176.165 176.094 0.113 0.000 1.130 37 V CA -0.786 61.587 62.300 0.122 0.000 0.964 37 V CB 2.493 34.398 31.823 0.137 0.000 1.029 37 V HN 0.547 nan 8.190 nan 0.000 0.427 38 R N 3.393 123.909 120.500 0.027 0.000 2.787 38 R HA 0.762 5.101 4.340 -0.000 0.000 0.271 38 R C -0.724 175.526 176.300 -0.083 0.000 0.993 38 R CA -0.830 55.265 56.100 -0.009 0.000 0.993 38 R CB 1.592 31.887 30.300 -0.008 0.000 1.155 38 R HN 0.572 nan 8.270 nan 0.000 0.486 39 L N 0.214 121.373 121.223 -0.106 0.000 2.808 39 L HA 0.436 4.776 4.340 -0.000 0.000 0.246 39 L C 0.498 177.317 176.870 -0.084 0.000 1.153 39 L CA 0.002 54.758 54.840 -0.141 0.000 0.956 39 L CB 0.897 42.845 42.059 -0.185 0.000 1.270 39 L HN 0.996 nan 8.230 nan 0.000 0.528 40 G N -0.969 107.796 108.800 -0.058 0.000 2.634 40 G HA2 0.427 4.386 3.960 -0.000 0.000 0.309 40 G HA3 0.427 4.386 3.960 -0.000 0.000 0.309 40 G C -1.686 173.201 174.900 -0.021 0.000 1.299 40 G CA -0.516 44.563 45.100 -0.035 0.000 0.798 40 G HN -0.133 nan 8.290 nan 0.000 0.490 41 Q N -0.231 119.563 119.800 -0.009 0.000 2.327 41 Q HA 0.488 4.828 4.340 -0.000 0.000 0.254 41 Q C 0.172 176.176 176.000 0.007 0.000 0.952 41 Q CA -0.280 55.524 55.803 0.001 0.000 0.884 41 Q CB 1.693 30.435 28.738 0.005 0.000 1.224 41 Q HN 0.330 nan 8.270 nan 0.000 0.422 42 V N 3.643 123.565 119.914 0.014 0.000 2.455 42 V HA 0.128 4.248 4.120 -0.000 0.000 0.273 42 V C 0.216 176.329 176.094 0.032 0.000 1.045 42 V CA -0.827 61.487 62.300 0.024 0.000 0.976 42 V CB 0.036 31.878 31.823 0.032 0.000 0.993 42 V HN 0.854 nan 8.190 nan 0.000 0.475 43 N N 4.272 122.993 118.700 0.035 0.000 2.381 43 N HA 0.254 4.994 4.740 -0.000 0.000 0.254 43 N C 1.415 176.955 175.510 0.051 0.000 1.264 43 N CA 0.138 53.211 53.050 0.037 0.000 0.942 43 N CB 0.667 39.174 38.487 0.034 0.000 1.190 43 N HN 0.463 nan 8.380 nan 0.000 0.495 44 G N -0.433 108.395 108.800 0.047 0.000 2.505 44 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.220 44 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.220 44 G C 1.098 176.048 174.900 0.083 0.000 1.145 44 G CA 0.951 46.088 45.100 0.062 0.000 0.761 44 G HN 0.813 nan 8.290 nan 0.000 0.571 45 E N -0.223 120.010 120.200 0.054 0.000 2.038 45 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 45 E C 2.713 179.381 176.600 0.113 0.000 1.000 45 E CA 1.691 58.121 56.400 0.050 0.000 0.803 45 E CB -0.200 29.510 29.700 0.017 0.000 0.750 45 E HN 0.402 nan 8.360 nan 0.000 0.448 46 T N 1.475 116.087 114.554 0.098 0.000 2.635 46 T HA -0.210 4.139 4.350 -0.000 0.000 0.267 46 T C 1.836 176.625 174.700 0.149 0.000 1.040 46 T CA 1.300 63.468 62.100 0.113 0.000 1.156 46 T CB -0.297 68.617 68.868 0.077 0.000 0.863 46 T HN 0.161 nan 8.240 nan 0.000 0.430 47 Q N 0.229 120.107 119.800 0.130 0.000 1.998 47 Q HA -0.195 4.145 4.340 -0.000 0.000 0.209 47 Q C 2.042 178.149 176.000 0.178 0.000 1.002 47 Q CA 2.030 57.911 55.803 0.130 0.000 0.858 47 Q CB -0.967 27.836 28.738 0.108 0.000 0.932 47 Q HN 0.710 nan 8.270 nan 0.000 0.416 48 Y N 0.722 121.076 120.300 0.090 0.000 2.132 48 Y HA -0.348 4.202 4.550 -0.001 0.000 0.280 48 Y C 2.172 178.211 175.900 0.231 0.000 1.193 48 Y CA 2.308 60.478 58.100 0.117 0.000 1.157 48 Y CB -0.362 38.125 38.460 0.045 0.000 0.966 48 Y HN 0.190 nan 8.280 nan 0.000 0.511 49 A N -0.137 122.925 122.820 0.403 0.000 1.897 49 A HA -0.095 4.224 4.320 -0.000 0.000 0.215 49 A C 2.272 180.102 177.584 0.410 0.000 1.181 49 A CA 1.540 53.883 52.037 0.510 0.000 0.620 49 A CB -0.981 18.294 19.000 0.458 0.000 0.821 49 A HN 0.547 nan 8.150 nan 0.000 0.443 50 L N -0.370 121.001 121.223 0.247 0.000 2.017 50 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 50 L C 2.163 179.121 176.870 0.145 0.000 1.073 50 L CA 1.573 56.523 54.840 0.182 0.000 0.745 50 L CB -0.669 41.462 42.059 0.120 0.000 0.894 50 L HN 0.378 nan 8.230 nan 0.000 0.432 51 D N -0.803 119.646 120.400 0.082 0.000 2.084 51 D HA -0.237 4.403 4.640 -0.000 0.000 0.196 51 D C 1.977 178.238 176.300 -0.065 0.000 0.985 51 D CA 1.371 55.368 54.000 -0.005 0.000 0.826 51 D CB -0.291 40.480 40.800 -0.049 0.000 0.978 51 D HN 0.299 nan 8.370 nan 0.000 0.456 52 Y N 0.345 120.505 120.300 -0.234 0.000 2.193 52 Y HA -0.247 4.303 4.550 -0.000 0.000 0.285 52 Y C 1.355 176.989 175.900 -0.443 0.000 1.166 52 Y CA 1.502 59.364 58.100 -0.397 0.000 1.181 52 Y CB -0.198 37.985 38.460 -0.462 0.000 0.976 52 Y HN -0.144 nan 8.280 nan 0.000 0.520 53 F N 0.872 120.908 119.950 0.143 0.000 2.730 53 F HA 0.241 4.768 4.527 -0.000 0.000 0.295 53 F C 0.280 176.082 175.800 0.003 0.000 1.143 53 F CA -0.438 57.607 58.000 0.074 0.000 1.367 53 F CB -0.295 38.760 39.000 0.092 0.000 0.970 53 F HN -0.228 nan 8.300 nan 0.000 0.514 54 K N 1.315 121.753 120.400 0.063 0.000 3.730 54 K HA -0.221 4.099 4.320 -0.000 0.000 0.276 54 K C -0.628 176.015 176.600 0.071 0.000 0.904 54 K CA 0.259 56.565 56.287 0.031 0.000 0.741 54 K CB -1.040 31.456 32.500 -0.007 0.000 1.542 54 K HN 0.262 nan 8.250 nan 0.000 0.446 55 Q N 1.155 121.010 119.800 0.090 0.000 2.337 55 Q HA 0.227 4.567 4.340 -0.000 0.000 0.270 55 Q C -0.537 175.501 176.000 0.062 0.000 1.043 55 Q CA -0.828 55.023 55.803 0.081 0.000 0.794 55 Q CB 2.099 30.898 28.738 0.103 0.000 1.281 55 Q HN 0.229 nan 8.270 nan 0.000 0.446 56 E N 0.860 121.089 120.200 0.048 0.000 2.384 56 E HA 0.055 4.405 4.350 -0.000 0.000 0.266 56 E C -0.498 176.128 176.600 0.043 0.000 1.012 56 E CA 0.272 56.695 56.400 0.039 0.000 0.901 56 E CB 0.733 30.452 29.700 0.031 0.000 0.967 56 E HN 0.441 nan 8.360 nan 0.000 0.435 57 S N 6.292 122.016 115.700 0.039 0.000 2.481 57 S HA 0.155 4.625 4.470 -0.000 0.000 0.282 57 S C -2.069 172.551 174.600 0.034 0.000 1.243 57 S CA -1.402 56.821 58.200 0.039 0.000 1.078 57 S CB 0.100 63.320 63.200 0.033 0.000 0.916 57 S HN 0.395 nan 8.310 nan 0.000 0.495 58 P HA -0.048 nan 4.420 nan 0.000 0.264 58 P C -0.197 177.120 177.300 0.028 0.000 1.179 58 P CA -0.100 63.023 63.100 0.038 0.000 0.763 58 P CB 0.332 32.060 31.700 0.048 0.000 0.806 59 R N 1.911 122.427 120.500 0.026 0.000 2.537 59 R HA 0.033 4.373 4.340 -0.000 0.000 0.281 59 R C 0.276 176.578 176.300 0.003 0.000 0.988 59 R CA -0.374 55.735 56.100 0.015 0.000 1.077 59 R CB -0.107 30.204 30.300 0.018 0.000 0.932 59 R HN 0.406 nan 8.270 nan 0.000 0.409 60 L N 4.918 126.136 121.223 -0.007 0.000 2.397 60 L HA 0.297 4.637 4.340 -0.000 0.000 0.271 60 L C -0.907 175.939 176.870 -0.039 0.000 1.148 60 L CA 0.284 55.109 54.840 -0.026 0.000 0.825 60 L CB 1.433 43.479 42.059 -0.022 0.000 1.117 60 L HN 0.363 nan 8.230 nan 0.000 0.456 61 V N 4.661 124.531 119.914 -0.073 0.000 2.971 61 V HA 0.348 4.468 4.120 -0.000 0.000 0.309 61 V C 0.074 176.099 176.094 -0.116 0.000 1.130 61 V CA -0.444 61.801 62.300 -0.092 0.000 0.964 61 V CB 2.052 33.803 31.823 -0.120 0.000 1.029 61 V HN 0.928 nan 8.190 nan 0.000 0.427 62 E N 0.951 121.097 120.200 -0.090 0.000 2.372 62 E HA 0.190 4.539 4.350 -0.000 0.000 0.201 62 E C 0.056 176.604 176.600 -0.086 0.000 0.938 62 E CA 0.609 56.960 56.400 -0.082 0.000 0.944 62 E CB 1.132 30.803 29.700 -0.049 0.000 0.937 62 E HN 0.862 nan 8.360 nan 0.000 0.495 63 T N -3.078 111.429 114.554 -0.079 0.000 2.868 63 T HA 0.659 5.009 4.350 -0.000 0.000 0.306 63 T C 0.132 174.805 174.700 -0.044 0.000 1.224 63 T CA -0.487 61.580 62.100 -0.056 0.000 1.012 63 T CB 1.843 70.697 68.868 -0.022 0.000 1.221 63 T HN -0.082 nan 8.240 nan 0.000 0.499 64 A N 0.341 123.158 122.820 -0.005 0.000 2.074 64 A HA 0.747 5.067 4.320 -0.000 0.000 0.200 64 A C 2.294 179.911 177.584 0.055 0.000 1.335 64 A CA 0.854 52.917 52.037 0.042 0.000 0.922 64 A CB -0.904 18.169 19.000 0.123 0.000 0.972 64 A HN 1.317 nan 8.150 nan 0.000 0.475 65 A N 2.290 125.139 122.820 0.049 0.000 1.927 65 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 65 A C 1.702 179.306 177.584 0.034 0.000 1.185 65 A CA 2.412 54.475 52.037 0.044 0.000 0.639 65 A CB -1.093 17.928 19.000 0.036 0.000 0.820 65 A HN 0.835 nan 8.150 nan 0.000 0.451 66 N N -0.748 117.967 118.700 0.025 0.000 2.453 66 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 66 N C 1.273 176.797 175.510 0.023 0.000 1.041 66 N CA 1.581 54.643 53.050 0.020 0.000 0.900 66 N CB -0.195 38.300 38.487 0.012 0.000 0.961 66 N HN 0.710 nan 8.380 nan 0.000 0.443 67 E N -0.560 119.658 120.200 0.031 0.000 2.290 67 E HA 0.130 4.480 4.350 -0.000 0.000 0.199 67 E C 0.194 176.819 176.600 0.041 0.000 0.912 67 E CA 0.374 56.794 56.400 0.034 0.000 0.924 67 E CB 0.811 30.533 29.700 0.037 0.000 0.901 67 E HN 0.294 nan 8.360 nan 0.000 0.487 68 V N -2.238 117.708 119.914 0.052 0.000 3.156 68 V HA 0.377 4.497 4.120 -0.000 0.000 0.310 68 V C -0.298 175.829 176.094 0.055 0.000 1.234 68 V CA -0.880 61.453 62.300 0.055 0.000 1.065 68 V CB 1.730 33.594 31.823 0.069 0.000 1.088 68 V HN -0.048 nan 8.190 nan 0.000 0.451 69 N N -0.380 118.351 118.700 0.052 0.000 2.332 69 N HA 0.436 5.175 4.740 -0.000 0.000 0.190 69 N C 0.476 176.018 175.510 0.054 0.000 1.117 69 N CA 0.582 53.661 53.050 0.048 0.000 0.883 69 N CB 1.038 39.548 38.487 0.039 0.000 1.089 69 N HN 0.995 nan 8.380 nan 0.000 0.480 70 G N 1.029 109.861 108.800 0.055 0.000 2.591 70 G HA2 0.553 4.512 3.960 -0.000 0.000 0.306 70 G HA3 0.553 4.512 3.960 -0.000 0.000 0.306 70 G C -0.873 174.056 174.900 0.049 0.000 1.334 70 G CA -0.436 44.694 45.100 0.049 0.000 0.981 70 G HN -0.011 nan 8.290 nan 0.000 0.491 71 V N -0.661 119.274 119.914 0.036 0.000 3.141 71 V HA 0.816 4.936 4.120 -0.000 0.000 0.312 71 V C -0.644 175.386 176.094 -0.106 0.000 1.157 71 V CA -1.350 60.943 62.300 -0.013 0.000 1.041 71 V CB 2.022 33.874 31.823 0.048 0.000 1.071 71 V HN 0.665 nan 8.190 nan 0.000 0.441 72 I N 2.244 122.681 120.570 -0.222 0.000 2.447 72 I HA 0.444 4.614 4.170 -0.000 0.000 0.287 72 I C -0.777 175.119 176.117 -0.369 0.000 1.023 72 I CA -0.488 60.691 61.300 -0.201 0.000 1.083 72 I CB 1.898 39.840 38.000 -0.097 0.000 1.245 72 I HN 0.483 nan 8.210 nan 0.000 0.434 73 L N 7.109 128.125 121.223 -0.345 0.000 2.312 73 L HA 0.613 4.953 4.340 -0.000 0.000 0.281 73 L C -0.240 176.468 176.870 -0.269 0.000 1.070 73 L CA -0.867 53.728 54.840 -0.408 0.000 0.805 73 L CB 1.495 43.221 42.059 -0.554 0.000 1.174 73 L HN 0.364 nan 8.230 nan 0.000 0.434 74 V N -1.343 118.519 119.914 -0.088 0.000 2.823 74 V HA 0.514 4.634 4.120 -0.000 0.000 0.312 74 V C -0.025 176.181 176.094 0.185 0.000 1.072 74 V CA -0.605 61.691 62.300 -0.008 0.000 0.937 74 V CB 1.616 33.453 31.823 0.023 0.000 1.013 74 V HN 0.869 nan 8.190 nan 0.000 0.430 75 D N 1.161 121.666 120.400 0.174 0.000 3.059 75 D HA -0.197 4.443 4.640 -0.000 0.000 0.220 75 D C -0.008 176.465 176.300 0.288 0.000 1.169 75 D CA 2.211 56.405 54.000 0.324 0.000 0.902 75 D CB -1.175 39.835 40.800 0.349 0.000 1.116 75 D HN 1.642 nan 8.370 nan 0.000 0.417 76 H N -2.989 116.058 119.070 -0.040 0.000 2.894 76 H HA 0.406 4.962 4.556 -0.000 0.000 0.282 76 H C 0.100 175.332 175.328 -0.161 0.000 1.448 76 H CA -0.047 55.919 56.048 -0.136 0.000 1.158 76 H CB -0.053 29.686 29.762 -0.039 0.000 1.818 76 H HN 0.092 nan 8.280 nan 0.000 0.493 77 N N -1.139 117.404 118.700 -0.262 0.000 1.895 77 N HA 0.029 4.769 4.740 -0.000 0.000 0.243 77 N C -1.054 174.449 175.510 -0.011 0.000 1.350 77 N CA -0.269 52.547 53.050 -0.391 0.000 0.789 77 N CB 0.714 38.856 38.487 -0.574 0.000 1.195 77 N HN 0.489 nan 8.380 nan 0.000 0.489 78 E N 1.293 121.542 120.200 0.082 0.000 2.384 78 E HA 0.159 4.509 4.350 -0.000 0.000 0.266 78 E C 0.316 177.038 176.600 0.203 0.000 1.012 78 E CA -0.301 56.189 56.400 0.151 0.000 0.901 78 E CB 1.300 31.048 29.700 0.080 0.000 0.967 78 E HN 0.241 nan 8.360 nan 0.000 0.435 79 R N 2.393 123.012 120.500 0.199 0.000 2.115 79 R HA -0.293 4.047 4.340 -0.000 0.000 0.239 79 R C 2.163 178.551 176.300 0.146 0.000 1.133 79 R CA 2.194 58.402 56.100 0.179 0.000 0.935 79 R CB -0.365 30.010 30.300 0.126 0.000 0.853 79 R HN 0.544 nan 8.270 nan 0.000 0.433 80 Q N 0.848 120.709 119.800 0.101 0.000 2.217 80 Q HA -0.228 4.112 4.340 -0.000 0.000 0.209 80 Q C 1.732 177.773 176.000 0.069 0.000 0.988 80 Q CA 1.713 57.557 55.803 0.069 0.000 0.878 80 Q CB -0.302 28.462 28.738 0.043 0.000 0.909 80 Q HN 0.493 nan 8.270 nan 0.000 0.424 81 Q N -0.092 119.762 119.800 0.091 0.000 2.432 81 Q HA 0.150 4.490 4.340 -0.000 0.000 0.205 81 Q C 0.517 176.566 176.000 0.082 0.000 0.945 81 Q CA 0.186 56.027 55.803 0.063 0.000 0.924 81 Q CB 0.407 29.166 28.738 0.035 0.000 1.016 81 Q HN 0.210 nan 8.270 nan 0.000 0.503 82 S N -0.251 115.580 115.700 0.219 0.000 2.713 82 S HA 0.306 4.776 4.470 -0.000 0.000 0.277 82 S C 0.267 174.972 174.600 0.176 0.000 1.168 82 S CA -0.765 57.633 58.200 0.330 0.000 0.994 82 S CB 0.437 63.935 63.200 0.497 0.000 1.054 82 S HN 0.270 nan 8.310 nan 0.000 0.555 83 I N 1.627 122.307 120.570 0.183 0.000 3.205 83 I HA -0.038 4.131 4.170 -0.000 0.000 0.287 83 I C 1.685 177.820 176.117 0.030 0.000 1.266 83 I CA 0.404 61.692 61.300 -0.020 0.000 1.378 83 I CB 0.460 38.367 38.000 -0.155 0.000 1.347 83 I HN 0.808 nan 8.210 nan 0.000 0.603 84 K N 2.406 122.797 120.400 -0.015 0.000 2.001 84 K HA -0.170 4.149 4.320 -0.000 0.000 0.208 84 K C 0.880 177.496 176.600 0.027 0.000 1.048 84 K CA 1.828 58.119 56.287 0.007 0.000 0.932 84 K CB -0.133 32.359 32.500 -0.012 0.000 0.715 84 K HN 0.811 nan 8.250 nan 0.000 0.437 85 D N 0.989 121.404 120.400 0.024 0.000 2.690 85 D HA -0.060 4.579 4.640 -0.000 0.000 0.236 85 D C 1.273 177.615 176.300 0.070 0.000 1.218 85 D CA -0.126 53.898 54.000 0.039 0.000 0.829 85 D CB 0.118 40.934 40.800 0.026 0.000 1.009 85 D HN 0.205 nan 8.370 nan 0.000 0.482 86 I N 0.680 121.310 120.570 0.099 0.000 2.335 86 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 86 I C 1.941 178.121 176.117 0.105 0.000 1.129 86 I CA 1.294 62.682 61.300 0.147 0.000 1.402 86 I CB -0.064 38.053 38.000 0.195 0.000 1.069 86 I HN -0.079 nan 8.210 nan 0.000 0.424 87 E N 0.783 121.026 120.200 0.072 0.000 2.265 87 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 87 E C 1.646 178.269 176.600 0.039 0.000 0.996 87 E CA 1.154 57.581 56.400 0.045 0.000 0.832 87 E CB -0.101 29.618 29.700 0.032 0.000 0.756 87 E HN 0.606 nan 8.360 nan 0.000 0.491 88 E N -0.511 119.718 120.200 0.048 0.000 2.437 88 E HA 0.084 4.434 4.350 -0.000 0.000 0.189 88 E C -0.264 176.367 176.600 0.051 0.000 1.054 88 E CA -0.057 56.368 56.400 0.042 0.000 0.874 88 E CB 0.722 30.444 29.700 0.037 0.000 1.011 88 E HN 0.095 nan 8.360 nan 0.000 0.474 89 V N -2.454 117.501 119.914 0.067 0.000 3.141 89 V HA 0.370 4.489 4.120 -0.000 0.000 0.312 89 V C -0.724 175.410 176.094 0.067 0.000 1.157 89 V CA -1.318 61.027 62.300 0.074 0.000 1.041 89 V CB 1.897 33.785 31.823 0.107 0.000 1.071 89 V HN -0.098 nan 8.190 nan 0.000 0.441 90 Q N 0.762 120.599 119.800 0.061 0.000 2.303 90 Q HA 0.567 4.907 4.340 -0.000 0.000 0.257 90 Q C -1.170 174.868 176.000 0.063 0.000 0.941 90 Q CA -0.628 55.206 55.803 0.053 0.000 0.931 90 Q CB 1.854 30.617 28.738 0.042 0.000 1.215 90 Q HN 0.776 nan 8.270 nan 0.000 0.437 91 V N 6.652 126.614 119.914 0.079 0.000 2.381 91 V HA -0.054 4.066 4.120 -0.000 0.000 0.257 91 V C 1.080 177.227 176.094 0.088 0.000 1.057 91 V CA -0.006 62.353 62.300 0.100 0.000 1.013 91 V CB 0.336 32.288 31.823 0.216 0.000 1.069 91 V HN 0.888 nan 8.190 nan 0.000 0.484 92 L N 4.206 125.455 121.223 0.044 0.000 2.093 92 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 92 L C 1.131 178.042 176.870 0.069 0.000 1.085 92 L CA 1.305 56.169 54.840 0.040 0.000 0.755 92 L CB -0.591 41.463 42.059 -0.008 0.000 0.904 92 L HN 0.921 nan 8.230 nan 0.000 0.435 93 E N -3.067 117.161 120.200 0.047 0.000 2.416 93 E HA 0.555 4.905 4.350 -0.000 0.000 0.280 93 E C -1.488 175.068 176.600 -0.072 0.000 1.055 93 E CA -0.773 55.671 56.400 0.073 0.000 0.825 93 E CB 1.880 31.684 29.700 0.175 0.000 1.312 93 E HN -0.298 nan 8.360 nan 0.000 0.452 94 V N 1.783 121.556 119.914 -0.235 0.000 2.623 94 V HA 0.390 4.510 4.120 -0.000 0.000 0.304 94 V C -1.041 174.728 176.094 -0.541 0.000 1.054 94 V CA -0.788 61.197 62.300 -0.524 0.000 0.882 94 V CB 1.704 32.919 31.823 -1.014 0.000 1.002 94 V HN 0.591 nan 8.190 nan 0.000 0.424 95 I N 4.033 124.368 120.570 -0.391 0.000 2.390 95 I HA 0.618 4.788 4.170 -0.000 0.000 0.283 95 I C -0.408 175.576 176.117 -0.222 0.000 1.016 95 I CA 0.008 61.116 61.300 -0.320 0.000 1.151 95 I CB 1.191 38.964 38.000 -0.378 0.000 1.293 95 I HN 0.754 nan 8.210 nan 0.000 0.458 96 D N 3.759 124.056 120.400 -0.173 0.000 2.664 96 D HA 0.477 5.116 4.640 -0.000 0.000 0.292 96 D C -0.219 176.171 176.300 0.150 0.000 1.214 96 D CA -0.282 53.728 54.000 0.017 0.000 0.932 96 D CB 1.288 42.036 40.800 -0.087 0.000 1.420 96 D HN 0.636 nan 8.370 nan 0.000 0.471 97 H N -1.982 117.131 119.070 0.071 0.000 3.043 97 H HA 0.463 5.018 4.556 -0.000 0.000 0.244 97 H C -0.797 174.378 175.328 -0.254 0.000 1.199 97 H CA -0.498 55.495 56.048 -0.092 0.000 0.956 97 H CB -0.404 29.263 29.762 -0.158 0.000 2.305 97 H HN 0.126 nan 8.280 nan 0.000 0.665 98 H N 0.016 118.989 119.070 -0.162 0.000 2.824 98 H HA 0.432 4.988 4.556 -0.000 0.000 0.345 98 H C 0.213 175.507 175.328 -0.056 0.000 1.252 98 H CA -1.085 54.870 56.048 -0.155 0.000 1.246 98 H CB 0.810 30.452 29.762 -0.200 0.000 1.908 98 H HN 0.385 nan 8.280 nan 0.000 0.601 99 R N 0.652 121.210 120.500 0.097 0.000 2.863 99 R HA 0.216 4.556 4.340 -0.000 0.000 0.273 99 R C -0.739 175.592 176.300 0.052 0.000 1.057 99 R CA 0.001 56.131 56.100 0.050 0.000 1.191 99 R CB 0.144 30.465 30.300 0.035 0.000 1.104 99 R HN 0.487 nan 8.270 nan 0.000 0.519 100 I N 0.761 121.348 120.570 0.028 0.000 2.362 100 I HA 0.531 4.701 4.170 -0.000 0.000 0.289 100 I C -0.272 175.874 176.117 0.048 0.000 0.994 100 I CA -0.575 60.742 61.300 0.028 0.000 1.158 100 I CB 1.634 39.611 38.000 -0.039 0.000 1.315 100 I HN 0.886 nan 8.210 nan 0.000 0.451 101 A N 4.543 127.414 122.820 0.085 0.000 2.608 101 A HA 0.461 4.781 4.320 -0.000 0.000 0.292 101 A C -0.292 177.373 177.584 0.134 0.000 1.066 101 A CA -0.713 51.377 52.037 0.088 0.000 0.676 101 A CB 1.131 20.162 19.000 0.052 0.000 1.277 101 A HN 0.731 nan 8.150 nan 0.000 0.413 102 N N -1.068 117.697 118.700 0.109 0.000 2.716 102 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 102 N C -0.821 174.810 175.510 0.201 0.000 1.033 102 N CA 1.998 55.115 53.050 0.112 0.000 0.727 102 N CB -1.092 37.451 38.487 0.093 0.000 0.950 102 N HN 0.914 nan 8.380 nan 0.000 0.541 103 F N 0.343 120.306 119.950 0.021 0.000 2.591 103 F HA 0.588 5.115 4.527 -0.000 0.000 0.309 103 F C -0.718 175.090 175.800 0.014 0.000 1.098 103 F CA -0.755 57.264 58.000 0.032 0.000 0.937 103 F CB 1.903 40.936 39.000 0.055 0.000 1.250 103 F HN 0.062 nan 8.300 nan 0.000 0.447 104 E N 2.382 122.047 120.200 -0.892 0.000 2.388 104 E HA 0.478 4.827 4.350 -0.000 0.000 0.282 104 E C -1.950 174.247 176.600 -0.671 0.000 1.026 104 E CA -0.676 55.383 56.400 -0.567 0.000 0.820 104 E CB 2.036 31.584 29.700 -0.255 0.000 1.226 104 E HN 0.727 nan 8.360 nan 0.000 0.432 105 T N -0.337 113.978 114.554 -0.399 0.000 2.900 105 T HA 0.705 5.055 4.350 -0.000 0.000 0.295 105 T C 0.461 175.087 174.700 -0.124 0.000 1.044 105 T CA -0.115 61.836 62.100 -0.249 0.000 0.995 105 T CB 1.719 70.502 68.868 -0.142 0.000 1.072 105 T HN 0.433 nan 8.240 nan 0.000 0.473 106 A N 0.934 123.706 122.820 -0.081 0.000 2.030 106 A HA 0.412 4.731 4.320 -0.000 0.000 0.215 106 A C 0.827 178.397 177.584 -0.024 0.000 1.164 106 A CA 0.629 52.638 52.037 -0.047 0.000 0.697 106 A CB -0.341 18.638 19.000 -0.035 0.000 0.827 106 A HN 0.759 nan 8.150 nan 0.000 0.457 107 E N -0.898 119.294 120.200 -0.012 0.000 2.339 107 E HA 0.573 4.922 4.350 -0.000 0.000 0.262 107 E C -2.716 173.899 176.600 0.024 0.000 0.934 107 E CA -2.229 54.176 56.400 0.008 0.000 0.802 107 E CB 1.240 30.951 29.700 0.018 0.000 1.275 107 E HN 0.020 nan 8.360 nan 0.000 0.427 108 P HA 0.298 nan 4.420 nan 0.000 0.274 108 P C -1.179 176.171 177.300 0.083 0.000 1.260 108 P CA -0.360 62.772 63.100 0.053 0.000 0.793 108 P CB 0.401 32.130 31.700 0.048 0.000 1.048 109 L N -2.035 119.256 121.223 0.114 0.000 2.999 109 L HA 0.402 4.742 4.340 -0.000 0.000 0.274 109 L C -1.722 175.262 176.870 0.190 0.000 1.044 109 L CA -1.246 53.687 54.840 0.154 0.000 0.943 109 L CB -0.187 41.979 42.059 0.179 0.000 1.522 109 L HN 0.304 nan 8.230 nan 0.000 0.400 110 Y N 1.375 121.716 120.300 0.068 0.000 2.650 110 Y HA 0.506 5.056 4.550 -0.000 0.000 0.343 110 Y C -1.178 174.754 175.900 0.053 0.000 1.078 110 Y CA -0.256 57.874 58.100 0.050 0.000 1.356 110 Y CB 0.159 38.622 38.460 0.005 0.000 1.204 110 Y HN 0.550 nan 8.280 nan 0.000 0.508 111 Y N 6.393 126.545 120.300 -0.247 0.000 2.335 111 Y HA 0.499 5.049 4.550 -0.000 0.000 0.339 111 Y C -0.362 175.307 175.900 -0.386 0.000 0.987 111 Y CA -0.773 57.193 58.100 -0.224 0.000 1.140 111 Y CB 0.597 38.994 38.460 -0.106 0.000 1.173 111 Y HN 0.567 nan 8.280 nan 0.000 0.486 112 R N 4.852 125.175 120.500 -0.295 0.000 2.545 112 R HA 0.717 5.057 4.340 -0.000 0.000 0.289 112 R C -1.957 174.276 176.300 -0.113 0.000 1.327 112 R CA -0.392 55.583 56.100 -0.208 0.000 1.040 112 R CB 0.496 30.609 30.300 -0.312 0.000 1.176 112 R HN 0.692 nan 8.270 nan 0.000 0.518 113 A N 3.431 126.283 122.820 0.054 0.000 2.350 113 A HA 0.624 4.944 4.320 -0.000 0.000 0.324 113 A C -0.908 176.701 177.584 0.041 0.000 1.118 113 A CA -0.624 51.454 52.037 0.069 0.000 0.783 113 A CB 1.294 20.428 19.000 0.223 0.000 1.236 113 A HN 0.746 nan 8.150 nan 0.000 0.457 114 E N 1.503 121.723 120.200 0.034 0.000 2.317 114 E HA 0.356 4.705 4.350 -0.000 0.000 0.270 114 E C -2.537 174.081 176.600 0.028 0.000 0.885 114 E CA -1.874 54.537 56.400 0.018 0.000 0.760 114 E CB 2.250 31.949 29.700 -0.003 0.000 1.227 114 E HN 0.300 nan 8.360 nan 0.000 0.434 115 P HA -0.004 nan 4.420 nan 0.000 0.249 115 P C -0.401 176.905 177.300 0.010 0.000 1.686 115 P CA 0.196 63.304 63.100 0.013 0.000 0.873 115 P CB -0.305 31.398 31.700 0.005 0.000 1.828 116 V N -4.019 115.899 119.914 0.006 0.000 3.267 116 V HA 0.765 4.885 4.120 -0.000 0.000 0.317 116 V C 1.422 177.492 176.094 -0.041 0.000 1.131 116 V CA -0.370 61.914 62.300 -0.026 0.000 1.031 116 V CB 0.875 32.664 31.823 -0.058 0.000 1.159 116 V HN 0.048 nan 8.190 nan 0.000 0.454 117 G N -1.388 107.363 108.800 -0.082 0.000 2.985 117 G HA2 0.266 4.225 3.960 -0.000 0.000 0.209 117 G HA3 0.266 4.225 3.960 -0.000 0.000 0.209 117 G C 0.202 174.890 174.900 -0.353 0.000 1.165 117 G CA 0.849 45.895 45.100 -0.089 0.000 0.776 117 G HN 1.127 nan 8.290 nan 0.000 0.541 118 C N -0.964 117.948 119.300 -0.646 0.000 3.181 118 C HA 0.482 4.942 4.460 -0.000 0.000 0.362 118 C C 1.816 176.447 174.990 -0.598 0.000 1.125 118 C CA 0.115 58.692 59.018 -0.734 0.000 1.265 118 C CB 0.819 28.410 27.740 -0.249 0.000 1.632 118 C HN 0.219 nan 8.230 nan 0.000 0.525 119 T N 2.552 116.855 114.554 -0.418 0.000 2.759 119 T HA -0.132 4.217 4.350 -0.000 0.000 0.269 119 T C 1.949 176.596 174.700 -0.088 0.000 1.042 119 T CA 1.984 64.022 62.100 -0.103 0.000 1.140 119 T CB -0.261 68.653 68.868 0.077 0.000 0.864 119 T HN 1.055 nan 8.240 nan 0.000 0.455 120 A N 1.615 124.394 122.820 -0.069 0.000 1.940 120 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 120 A C 2.561 180.129 177.584 -0.027 0.000 1.176 120 A CA 2.030 54.050 52.037 -0.028 0.000 0.631 120 A CB -1.351 17.638 19.000 -0.017 0.000 0.814 120 A HN 0.491 nan 8.150 nan 0.000 0.446 121 T N 0.460 114.979 114.554 -0.059 0.000 2.759 121 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 121 T C 1.746 176.430 174.700 -0.027 0.000 1.042 121 T CA 1.629 63.706 62.100 -0.038 0.000 1.140 121 T CB -0.439 68.394 68.868 -0.059 0.000 0.864 121 T HN 0.493 nan 8.240 nan 0.000 0.455 122 I N 0.526 121.066 120.570 -0.050 0.000 2.193 122 I HA -0.095 4.074 4.170 -0.000 0.000 0.240 122 I C 2.312 178.409 176.117 -0.033 0.000 1.084 122 I CA 1.076 62.348 61.300 -0.046 0.000 1.365 122 I CB -0.499 37.456 38.000 -0.073 0.000 1.064 122 I HN 0.172 nan 8.210 nan 0.000 0.410 123 L N 0.796 121.994 121.223 -0.042 0.000 2.013 123 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 123 L C 2.406 179.367 176.870 0.152 0.000 1.073 123 L CA 2.019 56.860 54.840 0.000 0.000 0.753 123 L CB -0.971 41.122 42.059 0.056 0.000 0.890 123 L HN 0.371 nan 8.230 nan 0.000 0.432 124 N N 0.121 118.909 118.700 0.146 0.000 2.137 124 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 124 N C 0.812 176.402 175.510 0.133 0.000 1.017 124 N CA 1.198 54.341 53.050 0.154 0.000 0.859 124 N CB 0.059 38.578 38.487 0.054 0.000 1.002 124 N HN 0.226 nan 8.380 nan 0.000 0.428 128 K N 1.217 121.730 120.400 0.188 0.000 2.097 128 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 128 K C 1.242 177.888 176.600 0.076 0.000 1.050 128 K CA 1.821 58.174 56.287 0.109 0.000 0.938 128 K CB -0.097 32.450 32.500 0.077 0.000 0.718 128 K HN 0.427 nan 8.250 nan 0.000 0.442 129 E N 0.808 121.047 120.200 0.065 0.000 2.110 129 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 129 E C 1.373 177.997 176.600 0.040 0.000 0.988 129 E CA 0.736 57.164 56.400 0.047 0.000 0.804 129 E CB 0.003 29.730 29.700 0.045 0.000 0.745 129 E HN 0.280 nan 8.360 nan 0.000 0.458 130 N N 1.118 119.839 118.700 0.036 0.000 2.280 130 N HA -0.045 4.694 4.740 -0.000 0.000 0.192 130 N C -0.329 175.207 175.510 0.043 0.000 1.109 130 N CA 0.057 53.122 53.050 0.025 0.000 0.855 130 N CB 0.182 38.665 38.487 -0.008 0.000 0.974 130 N HN 0.067 nan 8.380 nan 0.000 0.482 131 N N 0.739 119.476 118.700 0.061 0.000 2.586 131 N HA -0.194 4.546 4.740 -0.000 0.000 0.282 131 N C -1.786 173.773 175.510 0.082 0.000 1.171 131 N CA 0.308 53.398 53.050 0.067 0.000 0.733 131 N CB -0.992 37.522 38.487 0.045 0.000 0.910 131 N HN -0.127 nan 8.380 nan 0.000 0.548 132 V N 2.902 122.899 119.914 0.138 0.000 2.569 132 V HA 0.284 4.403 4.120 -0.000 0.000 0.301 132 V C 0.497 176.715 176.094 0.206 0.000 1.044 132 V CA -1.018 61.386 62.300 0.174 0.000 0.874 132 V CB 1.725 33.674 31.823 0.211 0.000 1.002 132 V HN 0.492 nan 8.190 nan 0.000 0.424 133 K N 4.464 124.932 120.400 0.112 0.000 2.401 133 K HA 0.364 4.684 4.320 -0.000 0.000 0.278 133 K C -0.555 176.042 176.600 -0.005 0.000 1.018 133 K CA -0.169 56.145 56.287 0.045 0.000 0.981 133 K CB 0.513 33.027 32.500 0.024 0.000 0.933 133 K HN 0.611 nan 8.250 nan 0.000 0.477 134 I N 4.444 124.926 120.570 -0.146 0.000 2.312 134 I HA 0.055 4.225 4.170 -0.000 0.000 0.291 134 I C 0.223 176.235 176.117 -0.174 0.000 1.031 134 I CA -0.325 60.777 61.300 -0.330 0.000 1.293 134 I CB 1.196 38.890 38.000 -0.509 0.000 1.403 134 I HN 0.639 nan 8.210 nan 0.000 0.484 135 E N 6.101 126.228 120.200 -0.122 0.000 2.415 135 E HA -0.058 4.292 4.350 -0.000 0.000 0.263 135 E C 1.068 177.624 176.600 -0.073 0.000 0.995 135 E CA -0.000 56.364 56.400 -0.060 0.000 0.915 135 E CB 0.954 30.642 29.700 -0.020 0.000 0.951 135 E HN 0.461 nan 8.360 nan 0.000 0.449 136 K N 3.718 124.098 120.400 -0.034 0.000 2.077 136 K HA -0.310 4.009 4.320 -0.000 0.000 0.213 136 K C 1.266 177.867 176.600 0.001 0.000 1.051 136 K CA 1.664 57.946 56.287 -0.007 0.000 0.929 136 K CB 0.117 32.641 32.500 0.040 0.000 0.715 136 K HN 0.469 nan 8.250 nan 0.000 0.451 137 E N 0.865 121.086 120.200 0.035 0.000 2.048 137 E HA -0.244 4.105 4.350 -0.000 0.000 0.202 137 E C 2.145 178.694 176.600 -0.085 0.000 1.021 137 E CA 2.068 58.508 56.400 0.068 0.000 0.825 137 E CB -0.471 29.267 29.700 0.064 0.000 0.756 137 E HN 0.695 nan 8.360 nan 0.000 0.454 138 I N -1.637 118.870 120.570 -0.104 0.000 2.353 138 I HA -0.032 4.137 4.170 -0.000 0.000 0.248 138 I C 2.456 178.419 176.117 -0.257 0.000 1.119 138 I CA 1.277 62.488 61.300 -0.148 0.000 1.417 138 I CB -0.533 37.428 38.000 -0.064 0.000 1.078 138 I HN -0.108 nan 8.210 nan 0.000 0.421 139 A N 2.238 124.900 122.820 -0.265 0.000 1.958 139 A HA -0.162 4.158 4.320 -0.000 0.000 0.221 139 A C 2.408 179.751 177.584 -0.402 0.000 1.178 139 A CA 2.250 54.120 52.037 -0.279 0.000 0.642 139 A CB -1.741 17.130 19.000 -0.214 0.000 0.816 139 A HN 0.591 nan 8.150 nan 0.000 0.453 140 G N -0.527 107.840 108.800 -0.723 0.000 2.418 140 G HA2 0.033 3.993 3.960 -0.000 0.000 0.217 140 G HA3 0.033 3.993 3.960 -0.000 0.000 0.217 140 G C 0.927 175.204 174.900 -1.037 0.000 1.158 140 G CA 0.655 44.847 45.100 -1.514 0.000 0.771 140 G HN 0.454 nan 8.290 nan 0.000 0.545 144 S N 1.385 117.106 115.700 0.036 0.000 2.353 144 S HA -0.104 4.366 4.470 -0.000 0.000 0.222 144 S C 1.992 176.639 174.600 0.079 0.000 1.035 144 S CA 1.963 60.273 58.200 0.184 0.000 1.025 144 S CB -0.360 62.975 63.200 0.225 0.000 0.902 144 S HN 0.616 nan 8.310 nan 0.000 0.440 145 A N 1.538 124.381 122.820 0.038 0.000 1.892 145 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 145 A C 2.111 179.694 177.584 -0.002 0.000 1.188 145 A CA 1.608 53.660 52.037 0.025 0.000 0.631 145 A CB -0.905 18.107 19.000 0.020 0.000 0.822 145 A HN 0.492 nan 8.150 nan 0.000 0.447 146 I N -0.062 120.500 120.570 -0.013 0.000 2.127 146 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 146 I C 2.287 178.344 176.117 -0.101 0.000 1.075 146 I CA 1.081 62.363 61.300 -0.031 0.000 1.334 146 I CB -0.413 37.602 38.000 0.025 0.000 1.040 146 I HN 0.263 nan 8.210 nan 0.000 0.405 147 I N 0.479 120.973 120.570 -0.128 0.000 2.118 147 I HA -0.361 3.809 4.170 -0.000 0.000 0.241 147 I C 2.840 178.849 176.117 -0.179 0.000 1.070 147 I CA 1.903 63.048 61.300 -0.259 0.000 1.327 147 I CB -1.539 36.374 38.000 -0.144 0.000 1.034 147 I HN 0.304 nan 8.210 nan 0.000 0.405 148 S N 0.673 116.325 115.700 -0.079 0.000 2.359 148 S HA -0.246 4.224 4.470 -0.000 0.000 0.223 148 S C 1.780 176.362 174.600 -0.030 0.000 1.039 148 S CA 2.126 60.300 58.200 -0.043 0.000 1.042 148 S CB -0.235 62.970 63.200 0.009 0.000 0.915 148 S HN 0.386 nan 8.310 nan 0.000 0.439 149 D N 0.452 120.844 120.400 -0.012 0.000 2.178 149 D HA 0.004 4.643 4.640 -0.000 0.000 0.202 149 D C 2.064 178.359 176.300 -0.010 0.000 0.974 149 D CA 1.400 55.413 54.000 0.021 0.000 0.841 149 D CB -0.269 40.555 40.800 0.040 0.000 0.953 149 D HN 0.612 nan 8.370 nan 0.000 0.478 150 S N -0.322 115.336 115.700 -0.070 0.000 2.605 150 S HA 0.113 4.583 4.470 -0.000 0.000 0.217 150 S C 1.083 175.615 174.600 -0.113 0.000 0.958 150 S CA -0.311 57.844 58.200 -0.075 0.000 0.919 150 S CB -0.331 62.824 63.200 -0.076 0.000 0.780 150 S HN 0.287 nan 8.310 nan 0.000 0.507 151 L N 1.004 122.155 121.223 -0.121 0.000 3.762 151 L HA -0.187 4.153 4.340 -0.000 0.000 0.460 151 L C 0.232 176.998 176.870 -0.174 0.000 1.255 151 L CA 0.116 54.886 54.840 -0.116 0.000 0.783 151 L CB -1.456 40.569 42.059 -0.056 0.000 1.600 151 L HN 0.521 nan 8.230 nan 0.000 0.862 152 L N 0.495 121.512 121.223 -0.344 0.000 3.548 152 L HA -0.282 4.057 4.340 -0.000 0.000 0.443 152 L C 0.890 177.499 176.870 -0.436 0.000 1.286 152 L CA 1.776 56.294 54.840 -0.538 0.000 0.863 152 L CB -1.285 40.634 42.059 -0.232 0.000 1.734 152 L HN 0.494 nan 8.230 nan 0.000 0.873 153 F N -3.109 116.841 119.950 0.001 0.000 2.871 153 F HA -0.398 4.128 4.527 -0.000 0.000 0.326 153 F C 1.636 177.435 175.800 -0.001 0.000 0.675 153 F CA 1.121 59.120 58.000 -0.001 0.000 1.188 153 F CB -1.155 37.845 39.000 -0.000 0.000 1.567 153 F HN 0.319 nan 8.300 nan 0.000 0.325 154 K N 0.517 120.967 120.400 0.083 0.000 2.379 154 K HA 0.178 4.498 4.320 -0.000 0.000 0.194 154 K C 1.098 177.722 176.600 0.040 0.000 1.031 154 K CA 0.770 57.094 56.287 0.061 0.000 1.037 154 K CB 0.213 32.731 32.500 0.030 0.000 0.824 154 K HN 0.257 nan 8.250 nan 0.000 0.516 155 S N 2.663 118.380 115.700 0.028 0.000 2.568 155 S HA 0.049 4.518 4.470 -0.000 0.000 0.282 155 S C -1.307 173.313 174.600 0.033 0.000 1.338 155 S CA -1.063 57.151 58.200 0.024 0.000 1.045 155 S CB 0.758 63.968 63.200 0.017 0.000 0.873 155 S HN 0.026 nan 8.310 nan 0.000 0.516 156 P HA -0.056 nan 4.420 nan 0.000 0.225 156 P C 1.146 178.461 177.300 0.025 0.000 1.148 156 P CA 1.250 64.364 63.100 0.024 0.000 0.779 156 P CB -0.351 31.360 31.700 0.019 0.000 0.780 157 T N -4.167 110.404 114.554 0.027 0.000 3.065 157 T HA 0.043 4.393 4.350 -0.000 0.000 0.252 157 T C 1.065 175.784 174.700 0.031 0.000 1.099 157 T CA -0.292 61.825 62.100 0.027 0.000 1.063 157 T CB -1.329 67.558 68.868 0.032 0.000 0.948 157 T HN 0.066 nan 8.240 nan 0.000 0.506 158 C N 2.908 122.234 119.300 0.043 0.000 2.665 158 C HA 0.490 4.949 4.460 -0.000 0.000 0.416 158 C C 0.589 175.610 174.990 0.051 0.000 1.305 158 C CA 0.246 59.302 59.018 0.062 0.000 1.903 158 C CB -0.589 27.218 27.740 0.111 0.000 2.704 158 C HN 0.646 nan 8.230 nan 0.000 0.629 159 T N 4.432 119.015 114.554 0.049 0.000 2.906 159 T HA 0.293 4.643 4.350 -0.000 0.000 0.295 159 T C 0.655 175.365 174.700 0.017 0.000 1.075 159 T CA -0.487 61.628 62.100 0.025 0.000 1.005 159 T CB 1.567 70.441 68.868 0.009 0.000 1.136 159 T HN 0.728 nan 8.240 nan 0.000 0.498 160 D N 0.718 121.117 120.400 -0.002 0.000 2.221 160 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 160 D C 1.764 178.050 176.300 -0.022 0.000 0.982 160 D CA 1.419 55.406 54.000 -0.021 0.000 0.857 160 D CB 0.320 41.107 40.800 -0.021 0.000 0.934 160 D HN 0.542 nan 8.370 nan 0.000 0.475 161 Q N 0.438 120.232 119.800 -0.010 0.000 2.123 161 Q HA -0.096 4.243 4.340 -0.000 0.000 0.199 161 Q C 1.729 177.730 176.000 0.000 0.000 0.966 161 Q CA 0.704 56.502 55.803 -0.009 0.000 0.845 161 Q CB 0.110 28.843 28.738 -0.009 0.000 0.907 161 Q HN 0.363 nan 8.270 nan 0.000 0.439 162 D N 0.321 120.731 120.400 0.017 0.000 2.097 162 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 162 D C 2.040 178.398 176.300 0.098 0.000 0.989 162 D CA 1.196 55.229 54.000 0.055 0.000 0.827 162 D CB 0.134 40.980 40.800 0.077 0.000 0.966 162 D HN 0.067 nan 8.370 nan 0.000 0.456 163 V N 1.788 121.724 119.914 0.036 0.000 2.358 163 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 163 V C 2.600 178.612 176.094 -0.137 0.000 1.047 163 V CA 1.782 63.992 62.300 -0.150 0.000 1.035 163 V CB -0.697 30.951 31.823 -0.290 0.000 0.658 163 V HN 0.165 nan 8.190 nan 0.000 0.452 164 A N -0.179 122.594 122.820 -0.078 0.000 1.969 164 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 164 A C 2.378 179.944 177.584 -0.029 0.000 1.169 164 A CA 1.842 53.843 52.037 -0.060 0.000 0.635 164 A CB -0.595 18.380 19.000 -0.042 0.000 0.810 164 A HN 0.549 nan 8.150 nan 0.000 0.445 165 A N -0.108 122.709 122.820 -0.005 0.000 1.897 165 A HA 0.242 4.562 4.320 -0.000 0.000 0.215 165 A C 2.487 180.088 177.584 0.027 0.000 1.181 165 A CA 1.795 53.838 52.037 0.010 0.000 0.620 165 A CB -0.948 18.061 19.000 0.015 0.000 0.821 165 A HN 0.958 nan 8.150 nan 0.000 0.443 166 A N -0.258 122.608 122.820 0.076 0.000 1.877 166 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 166 A C 2.067 179.700 177.584 0.081 0.000 1.186 166 A CA 2.246 54.367 52.037 0.140 0.000 0.620 166 A CB -0.428 18.810 19.000 0.395 0.000 0.822 166 A HN 0.370 nan 8.150 nan 0.000 0.443 167 K N -0.101 120.310 120.400 0.018 0.000 2.032 167 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 167 K C 2.010 178.608 176.600 -0.002 0.000 1.048 167 K CA 1.918 58.200 56.287 -0.008 0.000 0.927 167 K CB -0.332 32.134 32.500 -0.057 0.000 0.712 167 K HN 0.692 nan 8.250 nan 0.000 0.441 168 E N -0.035 120.159 120.200 -0.010 0.000 2.051 168 E HA -0.181 4.168 4.350 -0.000 0.000 0.192 168 E C 1.894 178.480 176.600 -0.022 0.000 0.991 168 E CA 1.245 57.636 56.400 -0.015 0.000 0.799 168 E CB -0.056 29.634 29.700 -0.016 0.000 0.748 168 E HN 0.198 nan 8.360 nan 0.000 0.449 169 L N 0.248 121.456 121.223 -0.025 0.000 2.027 169 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 169 L C 2.691 179.534 176.870 -0.045 0.000 1.074 169 L CA 0.975 55.782 54.840 -0.054 0.000 0.745 169 L CB -0.505 41.516 42.059 -0.064 0.000 0.898 169 L HN 0.206 nan 8.230 nan 0.000 0.433 170 A N 0.077 122.893 122.820 -0.007 0.000 1.978 170 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 170 A C 2.234 179.829 177.584 0.018 0.000 1.170 170 A CA 2.116 54.162 52.037 0.014 0.000 0.636 170 A CB -0.523 18.514 19.000 0.061 0.000 0.810 170 A HN 0.543 nan 8.150 nan 0.000 0.448 171 E N -0.020 120.185 120.200 0.009 0.000 2.028 171 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 171 E C 1.854 178.458 176.600 0.007 0.000 0.988 171 E CA 1.246 57.653 56.400 0.011 0.000 0.799 171 E CB -0.301 29.400 29.700 0.003 0.000 0.755 171 E HN 0.617 nan 8.360 nan 0.000 0.447 172 I N 1.209 121.771 120.570 -0.013 0.000 2.163 172 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 172 I C 2.430 178.546 176.117 -0.002 0.000 1.085 172 I CA 1.210 62.497 61.300 -0.022 0.000 1.347 172 I CB -0.411 37.554 38.000 -0.058 0.000 1.044 172 I HN 0.235 nan 8.210 nan 0.000 0.408 173 A N 0.617 123.437 122.820 0.000 0.000 2.239 173 A HA 0.188 4.508 4.320 -0.000 0.000 0.209 173 A C 1.673 179.346 177.584 0.148 0.000 1.171 173 A CA 0.770 52.854 52.037 0.077 0.000 0.768 173 A CB -0.963 18.047 19.000 0.017 0.000 0.790 173 A HN 0.618 nan 8.150 nan 0.000 0.478 174 G N -0.859 107.990 108.800 0.080 0.000 2.359 174 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.298 174 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.298 174 G C -0.149 174.807 174.900 0.092 0.000 1.030 174 G CA 0.429 45.575 45.100 0.076 0.000 1.149 174 G HN 1.055 nan 8.290 nan 0.000 0.512 175 V N -0.690 119.271 119.914 0.078 0.000 3.202 175 V HA 0.685 4.805 4.120 -0.000 0.000 0.306 175 V C -0.802 175.340 176.094 0.080 0.000 1.283 175 V CA -0.795 61.551 62.300 0.075 0.000 1.065 175 V CB 2.204 34.034 31.823 0.012 0.000 1.079 175 V HN 0.350 nan 8.190 nan 0.000 0.448 176 D N 0.448 120.911 120.400 0.105 0.000 2.392 176 D HA 0.658 5.298 4.640 -0.000 0.000 0.228 176 D C 0.791 177.185 176.300 0.156 0.000 1.074 176 D CA 0.347 54.413 54.000 0.111 0.000 0.838 176 D CB 1.663 42.523 40.800 0.100 0.000 1.067 176 D HN 0.724 nan 8.370 nan 0.000 0.511 177 A N 5.034 127.950 122.820 0.160 0.000 1.879 177 A HA -0.309 4.011 4.320 -0.000 0.000 0.222 177 A C 1.832 179.554 177.584 0.230 0.000 1.368 177 A CA 2.178 54.353 52.037 0.230 0.000 0.707 177 A CB -0.689 18.476 19.000 0.276 0.000 0.846 177 A HN 0.747 nan 8.150 nan 0.000 0.468 178 E N -0.197 120.130 120.200 0.212 0.000 2.110 178 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 178 E C 1.890 178.539 176.600 0.081 0.000 0.988 178 E CA 1.426 57.916 56.400 0.149 0.000 0.804 178 E CB -0.623 29.164 29.700 0.145 0.000 0.745 178 E HN 0.856 nan 8.360 nan 0.000 0.458 179 E N 0.344 120.602 120.200 0.097 0.000 2.007 179 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 179 E C 2.137 178.770 176.600 0.056 0.000 0.999 179 E CA 1.056 57.499 56.400 0.072 0.000 0.811 179 E CB -0.301 29.453 29.700 0.091 0.000 0.762 179 E HN 0.306 nan 8.360 nan 0.000 0.450 180 Y N 0.765 121.058 120.300 -0.012 0.000 2.165 180 Y HA -0.162 4.388 4.550 -0.000 0.000 0.286 180 Y C 1.996 177.857 175.900 -0.065 0.000 1.155 180 Y CA 2.107 60.174 58.100 -0.055 0.000 1.164 180 Y CB -0.859 37.545 38.460 -0.092 0.000 0.978 180 Y HN 0.117 nan 8.280 nan 0.000 0.513 181 G N 0.891 109.631 108.800 -0.100 0.000 2.491 181 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 181 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 181 G C 1.775 176.498 174.900 -0.294 0.000 1.180 181 G CA 1.400 46.376 45.100 -0.207 0.000 0.774 181 G HN 0.489 nan 8.290 nan 0.000 0.562 182 L N 0.410 121.514 121.223 -0.199 0.000 2.013 182 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 182 L C 1.612 178.308 176.870 -0.290 0.000 1.073 182 L CA 0.517 55.242 54.840 -0.190 0.000 0.753 182 L CB -0.562 41.431 42.059 -0.110 0.000 0.890 182 L HN 0.203 nan 8.230 nan 0.000 0.432 186 K N 1.481 121.738 120.400 -0.238 0.000 2.032 186 K HA -0.056 4.264 4.320 -0.000 0.000 0.209 186 K C 1.813 178.315 176.600 -0.162 0.000 1.048 186 K CA 1.665 57.843 56.287 -0.182 0.000 0.927 186 K CB -0.223 32.164 32.500 -0.188 0.000 0.712 186 K HN 0.350 nan 8.250 nan 0.000 0.441 187 A N 1.512 124.190 122.820 -0.237 0.000 2.245 187 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 187 A C 2.059 179.604 177.584 -0.065 0.000 1.171 187 A CA 1.617 53.572 52.037 -0.138 0.000 0.688 187 A CB -1.122 17.784 19.000 -0.157 0.000 0.781 187 A HN 0.458 nan 8.150 nan 0.000 0.479 188 G N -0.232 108.518 108.800 -0.083 0.000 2.771 188 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.214 188 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.214 188 G C 1.484 176.371 174.900 -0.021 0.000 1.331 188 G CA 1.295 46.369 45.100 -0.043 0.000 0.812 188 G HN 0.994 nan 8.290 nan 0.000 0.628 189 A N -0.707 122.098 122.820 -0.024 0.000 2.308 189 A HA 0.335 4.655 4.320 -0.000 0.000 0.217 189 A C 0.755 178.332 177.584 -0.011 0.000 1.216 189 A CA 0.626 52.657 52.037 -0.011 0.000 0.864 189 A CB -0.161 18.834 19.000 -0.009 0.000 0.902 189 A HN 0.380 nan 8.150 nan 0.000 0.499 190 D N 0.219 120.607 120.400 -0.019 0.000 4.554 190 D HA -0.162 4.478 4.640 -0.000 0.000 0.185 190 D C 0.677 176.972 176.300 -0.008 0.000 1.202 190 D CA 0.583 54.573 54.000 -0.016 0.000 0.870 190 D CB -0.465 40.333 40.800 -0.004 0.000 1.028 190 D HN 0.495 nan 8.370 nan 0.000 0.550 191 L N 1.798 123.014 121.223 -0.011 0.000 2.375 191 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 191 L C 2.544 179.411 176.870 -0.004 0.000 1.108 191 L CA 0.710 55.547 54.840 -0.005 0.000 0.830 191 L CB -0.336 41.719 42.059 -0.005 0.000 0.959 191 L HN 0.311 nan 8.230 nan 0.000 0.457 192 S N -0.181 115.515 115.700 -0.007 0.000 2.465 192 S HA -0.166 4.304 4.470 -0.000 0.000 0.241 192 S C 1.337 175.937 174.600 -0.001 0.000 1.000 192 S CA 0.921 59.118 58.200 -0.005 0.000 0.964 192 S CB -0.315 62.881 63.200 -0.007 0.000 0.763 192 S HN 0.403 nan 8.310 nan 0.000 0.512 193 K N 0.995 121.396 120.400 0.001 0.000 2.981 193 K HA 0.355 4.675 4.320 -0.000 0.000 0.213 193 K C -0.726 175.877 176.600 0.004 0.000 1.154 193 K CA -0.070 56.220 56.287 0.004 0.000 1.111 193 K CB 0.463 32.968 32.500 0.008 0.000 0.975 193 K HN 0.254 nan 8.250 nan 0.000 0.462 194 K N 0.481 120.882 120.400 0.003 0.000 2.464 194 K HA 0.263 4.583 4.320 -0.000 0.000 0.253 194 K C -0.634 175.967 176.600 0.002 0.000 0.933 194 K CA -0.605 55.684 56.287 0.004 0.000 0.801 194 K CB 2.325 34.828 32.500 0.005 0.000 1.271 194 K HN -0.074 nan 8.250 nan 0.000 0.430 195 T N 1.140 115.695 114.554 0.001 0.000 2.903 195 T HA -0.023 4.327 4.350 -0.000 0.000 0.314 195 T C 1.614 176.312 174.700 -0.003 0.000 1.078 195 T CA -0.276 61.822 62.100 -0.002 0.000 1.114 195 T CB 0.854 69.720 68.868 -0.003 0.000 0.987 195 T HN 0.281 nan 8.240 nan 0.000 0.548 196 V N 1.836 121.746 119.914 -0.008 0.000 2.759 196 V HA -0.096 4.024 4.120 -0.000 0.000 0.256 196 V C 2.330 178.415 176.094 -0.015 0.000 1.080 196 V CA 1.749 64.042 62.300 -0.011 0.000 1.101 196 V CB -0.587 31.224 31.823 -0.019 0.000 0.698 196 V HN 0.909 nan 8.190 nan 0.000 0.477 197 E N -0.257 119.934 120.200 -0.016 0.000 2.385 197 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 197 E C 2.062 178.661 176.600 -0.002 0.000 1.013 197 E CA 0.381 56.770 56.400 -0.018 0.000 0.866 197 E CB 0.157 29.845 29.700 -0.020 0.000 0.832 197 E HN 0.678 nan 8.360 nan 0.000 0.500 198 E N 0.150 120.352 120.200 0.004 0.000 2.051 198 E HA -0.097 4.253 4.350 -0.000 0.000 0.189 198 E C 2.065 178.679 176.600 0.022 0.000 0.979 198 E CA 0.651 57.058 56.400 0.012 0.000 0.803 198 E CB 0.096 29.801 29.700 0.008 0.000 0.761 198 E HN 0.282 nan 8.360 nan 0.000 0.451 199 L N 0.897 122.134 121.223 0.023 0.000 2.012 199 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 199 L C 2.314 179.223 176.870 0.065 0.000 1.073 199 L CA 1.056 55.917 54.840 0.036 0.000 0.748 199 L CB -0.386 41.691 42.059 0.030 0.000 0.891 199 L HN 0.157 nan 8.230 nan 0.000 0.431 200 I N -0.294 120.319 120.570 0.071 0.000 3.241 200 I HA -0.165 4.005 4.170 -0.000 0.000 0.280 200 I C 1.833 178.045 176.117 0.158 0.000 1.320 200 I CA 0.938 62.323 61.300 0.141 0.000 1.413 200 I CB -0.259 37.761 38.000 0.034 0.000 1.060 200 I HN 0.353 nan 8.210 nan 0.000 0.500 201 S N -0.985 114.768 115.700 0.089 0.000 2.549 201 S HA 0.222 4.692 4.470 -0.000 0.000 0.225 201 S C 1.462 176.093 174.600 0.051 0.000 1.039 201 S CA -0.408 57.835 58.200 0.072 0.000 0.942 201 S CB -0.057 63.169 63.200 0.043 0.000 0.881 201 S HN 0.240 nan 8.310 nan 0.000 0.503 202 L N 1.866 123.116 121.223 0.045 0.000 1.925 202 L HA -0.079 4.261 4.340 -0.000 0.000 0.232 202 L C 1.281 178.167 176.870 0.026 0.000 1.089 202 L CA 1.786 56.645 54.840 0.031 0.000 0.806 202 L CB -0.494 41.582 42.059 0.028 0.000 0.899 202 L HN 0.347 nan 8.230 nan 0.000 0.435 203 D N 0.363 120.779 120.400 0.028 0.000 2.557 203 D HA 0.376 5.015 4.640 -0.000 0.000 0.236 203 D C -0.864 175.446 176.300 0.018 0.000 1.154 203 D CA 0.022 54.034 54.000 0.020 0.000 0.985 203 D CB 0.540 41.352 40.800 0.020 0.000 1.010 203 D HN 0.251 nan 8.370 nan 0.000 0.516 204 A N 3.151 125.977 122.820 0.011 0.000 2.331 204 A HA 0.635 4.955 4.320 -0.000 0.000 0.320 204 A C -0.291 177.260 177.584 -0.055 0.000 1.138 204 A CA -0.687 51.346 52.037 -0.005 0.000 0.790 204 A CB 1.381 20.408 19.000 0.045 0.000 1.206 204 A HN 0.343 nan 8.150 nan 0.000 0.470 205 K N 1.541 121.876 120.400 -0.108 0.000 2.427 205 K HA 0.421 4.741 4.320 -0.000 0.000 0.252 205 K C -0.980 175.343 176.600 -0.461 0.000 0.931 205 K CA -0.434 55.681 56.287 -0.287 0.000 0.793 205 K CB 2.250 34.548 32.500 -0.335 0.000 1.211 205 K HN 0.860 nan 8.250 nan 0.000 0.426 206 E N 2.211 122.102 120.200 -0.514 0.000 2.214 206 E HA 0.424 4.773 4.350 -0.000 0.000 0.274 206 E C -0.931 175.258 176.600 -0.685 0.000 0.977 206 E CA -0.536 55.623 56.400 -0.401 0.000 0.827 206 E CB 1.150 30.752 29.700 -0.163 0.000 1.130 206 E HN 0.233 nan 8.360 nan 0.000 0.394 207 F N -0.634 119.305 119.950 -0.018 0.000 2.675 207 F HA 0.403 4.930 4.527 -0.000 0.000 0.324 207 F C 0.362 176.159 175.800 -0.004 0.000 1.106 207 F CA -0.814 57.179 58.000 -0.012 0.000 0.970 207 F CB 2.148 41.139 39.000 -0.016 0.000 1.385 207 F HN 0.154 nan 8.300 nan 0.000 0.489 208 T N 2.335 117.013 114.554 0.207 0.000 3.839 208 T HA 0.290 4.640 4.350 -0.000 0.000 0.230 208 T C -0.820 173.935 174.700 0.091 0.000 1.095 208 T CA -0.500 61.668 62.100 0.113 0.000 1.470 208 T CB -0.405 68.505 68.868 0.069 0.000 0.881 208 T HN 0.480 nan 8.240 nan 0.000 0.637 209 L N -0.521 120.756 121.223 0.090 0.000 2.433 209 L HA 0.696 5.036 4.340 -0.000 0.000 0.275 209 L C 1.094 177.981 176.870 0.028 0.000 1.128 209 L CA -0.175 54.691 54.840 0.043 0.000 0.875 209 L CB -0.421 41.641 42.059 0.004 0.000 1.171 209 L HN 0.485 nan 8.230 nan 0.000 0.463 210 G N 2.809 111.622 108.800 0.022 0.000 2.147 210 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.244 210 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.244 210 G C 0.628 175.540 174.900 0.020 0.000 1.005 210 G CA 0.604 45.713 45.100 0.016 0.000 0.713 210 G HN 2.199 nan 8.290 nan 0.000 0.515 211 S N -3.373 112.343 115.700 0.026 0.000 2.596 211 S HA -0.214 4.255 4.470 -0.000 0.000 0.260 211 S C 0.590 175.208 174.600 0.030 0.000 1.282 211 S CA 1.926 60.141 58.200 0.026 0.000 1.357 211 S CB -1.295 61.917 63.200 0.019 0.000 1.674 211 S HN 1.146 nan 8.310 nan 0.000 0.641 212 K N 1.991 122.411 120.400 0.035 0.000 2.174 212 K HA 0.434 4.754 4.320 -0.000 0.000 0.275 212 K C 0.061 176.693 176.600 0.054 0.000 1.015 212 K CA -0.414 55.897 56.287 0.040 0.000 0.933 212 K CB 1.312 33.834 32.500 0.037 0.000 1.025 212 K HN 0.484 nan 8.250 nan 0.000 0.463 213 K N 2.239 122.671 120.400 0.055 0.000 2.248 213 K HA 0.298 4.618 4.320 -0.000 0.000 0.281 213 K C -0.902 175.746 176.600 0.080 0.000 1.054 213 K CA -0.427 55.899 56.287 0.064 0.000 0.903 213 K CB 0.726 33.258 32.500 0.053 0.000 1.077 213 K HN 0.224 nan 8.250 nan 0.000 0.474 214 V N 3.031 123.007 119.914 0.104 0.000 3.007 214 V HA 0.402 4.522 4.120 -0.000 0.000 0.311 214 V C -1.083 175.087 176.094 0.127 0.000 1.120 214 V CA -0.895 61.473 62.300 0.114 0.000 0.980 214 V CB 2.078 33.968 31.823 0.112 0.000 1.033 214 V HN 0.846 nan 8.190 nan 0.000 0.429 215 E N 2.289 122.514 120.200 0.041 0.000 2.275 215 E HA 0.625 4.975 4.350 -0.000 0.000 0.270 215 E C -1.885 174.511 176.600 -0.340 0.000 0.882 215 E CA -0.552 55.798 56.400 -0.084 0.000 0.758 215 E CB 1.990 31.649 29.700 -0.068 0.000 1.195 215 E HN 0.642 nan 8.360 nan 0.000 0.419 216 I N 3.274 123.755 120.570 -0.149 0.000 2.410 216 I HA 0.524 4.694 4.170 -0.000 0.000 0.286 216 I C -0.366 175.637 176.117 -0.191 0.000 1.009 216 I CA -0.700 60.478 61.300 -0.204 0.000 1.111 216 I CB 1.729 39.745 38.000 0.025 0.000 1.262 216 I HN 0.487 nan 8.210 nan 0.000 0.443 217 A N 6.026 128.663 122.820 -0.305 0.000 2.337 217 A HA 0.723 5.043 4.320 -0.000 0.000 0.329 217 A C -0.713 176.852 177.584 -0.031 0.000 1.146 217 A CA -0.479 51.498 52.037 -0.100 0.000 0.800 217 A CB 1.678 20.689 19.000 0.018 0.000 1.220 217 A HN 0.732 nan 8.150 nan 0.000 0.472 218 Q N 1.057 120.861 119.800 0.005 0.000 2.387 218 Q HA 0.729 5.069 4.340 -0.000 0.000 0.273 218 Q C -1.940 174.072 176.000 0.021 0.000 1.089 218 Q CA -0.580 55.230 55.803 0.010 0.000 0.824 218 Q CB 2.178 30.923 28.738 0.012 0.000 1.367 218 Q HN 0.558 nan 8.270 nan 0.000 0.443 219 V N 3.603 123.527 119.914 0.016 0.000 2.655 219 V HA 0.373 4.493 4.120 -0.000 0.000 0.301 219 V C -1.161 174.937 176.094 0.006 0.000 1.082 219 V CA -1.022 61.287 62.300 0.016 0.000 0.899 219 V CB 2.075 33.911 31.823 0.022 0.000 1.014 219 V HN 0.834 nan 8.190 nan 0.000 0.429 220 N N 2.413 121.115 118.700 0.004 0.000 2.426 220 N HA 0.570 5.309 4.740 -0.000 0.000 0.275 220 N C -0.360 175.144 175.510 -0.010 0.000 1.019 220 N CA -0.116 52.932 53.050 -0.003 0.000 0.941 220 N CB 2.345 40.831 38.487 -0.002 0.000 1.123 220 N HN 0.723 nan 8.380 nan 0.000 0.486 221 T N -1.222 113.323 114.554 -0.014 0.000 2.864 221 T HA 0.309 4.659 4.350 -0.000 0.000 0.299 221 T C 0.685 175.367 174.700 -0.029 0.000 1.166 221 T CA -0.685 61.402 62.100 -0.023 0.000 1.007 221 T CB 1.089 69.945 68.868 -0.020 0.000 1.219 221 T HN 0.172 nan 8.240 nan 0.000 0.506 222 V N -0.121 119.768 119.914 -0.041 0.000 3.596 222 V HA 0.507 4.627 4.120 -0.000 0.000 0.289 222 V C 0.019 176.090 176.094 -0.039 0.000 1.336 222 V CA 0.294 62.566 62.300 -0.046 0.000 1.137 222 V CB -0.306 31.475 31.823 -0.070 0.000 0.966 222 V HN 0.732 nan 8.190 nan 0.000 0.428 223 D N -0.371 120.010 120.400 -0.031 0.000 2.300 223 D HA 0.301 4.940 4.640 -0.000 0.000 0.218 223 D C 0.721 177.010 176.300 -0.019 0.000 1.326 223 D CA -0.439 53.546 54.000 -0.025 0.000 0.942 223 D CB 0.892 41.675 40.800 -0.028 0.000 1.495 223 D HN 0.106 nan 8.370 nan 0.000 0.545 224 I N 1.668 122.229 120.570 -0.015 0.000 2.335 224 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 224 I C 2.151 178.262 176.117 -0.011 0.000 1.129 224 I CA 0.808 62.101 61.300 -0.012 0.000 1.402 224 I CB -0.013 37.980 38.000 -0.011 0.000 1.069 224 I HN 0.402 nan 8.210 nan 0.000 0.424 225 E N 1.838 122.031 120.200 -0.011 0.000 2.114 225 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 225 E C 1.650 178.244 176.600 -0.010 0.000 1.008 225 E CA 1.963 58.357 56.400 -0.010 0.000 0.810 225 E CB -0.172 29.522 29.700 -0.010 0.000 0.739 225 E HN 0.439 nan 8.360 nan 0.000 0.456 226 D N -0.641 119.751 120.400 -0.013 0.000 2.158 226 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 226 D C 1.888 178.183 176.300 -0.009 0.000 0.995 226 D CA 1.605 55.597 54.000 -0.013 0.000 0.846 226 D CB -0.056 40.733 40.800 -0.018 0.000 0.941 226 D HN 0.214 nan 8.370 nan 0.000 0.456 227 V N 0.469 120.378 119.914 -0.008 0.000 2.992 227 V HA -0.059 4.061 4.120 -0.000 0.000 0.250 227 V C 2.298 178.390 176.094 -0.002 0.000 1.090 227 V CA 0.639 62.937 62.300 -0.003 0.000 1.101 227 V CB -0.152 31.671 31.823 -0.000 0.000 0.743 227 V HN 0.086 nan 8.190 nan 0.000 0.468 228 K N 0.899 121.297 120.400 -0.004 0.000 2.155 228 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 228 K C 2.223 178.821 176.600 -0.005 0.000 1.052 228 K CA 0.904 57.189 56.287 -0.004 0.000 0.948 228 K CB -0.072 32.424 32.500 -0.006 0.000 0.728 228 K HN 0.185 nan 8.250 nan 0.000 0.448 229 K N 1.487 121.883 120.400 -0.005 0.000 2.360 229 K HA -0.131 4.189 4.320 -0.000 0.000 0.201 229 K C 0.326 176.923 176.600 -0.005 0.000 1.046 229 K CA 1.134 57.417 56.287 -0.005 0.000 0.940 229 K CB 0.105 32.601 32.500 -0.005 0.000 0.748 229 K HN 0.170 nan 8.250 nan 0.000 0.465 230 R N 0.453 120.950 120.500 -0.005 0.000 2.767 230 R HA 0.134 4.474 4.340 -0.000 0.000 0.377 230 R C 1.260 177.556 176.300 -0.007 0.000 1.151 230 R CA -0.181 55.915 56.100 -0.006 0.000 1.046 230 R CB 0.464 30.761 30.300 -0.005 0.000 1.404 230 R HN 0.207 nan 8.270 nan 0.000 0.580 231 Q N 0.929 120.726 119.800 -0.006 0.000 2.123 231 Q HA -0.106 4.234 4.340 -0.000 0.000 0.199 231 Q C 1.849 177.842 176.000 -0.011 0.000 0.966 231 Q CA 1.530 57.329 55.803 -0.006 0.000 0.845 231 Q CB 0.123 28.858 28.738 -0.005 0.000 0.907 231 Q HN 0.492 nan 8.270 nan 0.000 0.439 232 A N 1.070 123.884 122.820 -0.011 0.000 1.865 232 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 232 A C 1.793 179.365 177.584 -0.019 0.000 1.191 232 A CA 1.972 54.000 52.037 -0.014 0.000 0.623 232 A CB -0.622 18.372 19.000 -0.012 0.000 0.826 232 A HN 0.424 nan 8.150 nan 0.000 0.444 233 E N -0.119 120.070 120.200 -0.019 0.000 2.153 233 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 233 E C 1.888 178.468 176.600 -0.033 0.000 0.988 233 E CA 0.582 56.967 56.400 -0.024 0.000 0.811 233 E CB -0.264 29.425 29.700 -0.019 0.000 0.746 233 E HN 0.406 nan 8.360 nan 0.000 0.466 234 L N 1.068 122.274 121.223 -0.028 0.000 1.994 234 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 234 L C 2.012 178.847 176.870 -0.059 0.000 1.071 234 L CA 1.843 56.662 54.840 -0.035 0.000 0.745 234 L CB -1.049 41.002 42.059 -0.012 0.000 0.892 234 L HN 0.251 nan 8.230 nan 0.000 0.431 235 E N -0.446 119.728 120.200 -0.043 0.000 2.118 235 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 235 E C 2.160 178.718 176.600 -0.070 0.000 0.992 235 E CA 1.172 57.542 56.400 -0.051 0.000 0.804 235 E CB -0.055 29.628 29.700 -0.029 0.000 0.741 235 E HN 0.506 nan 8.360 nan 0.000 0.458 236 A N 1.154 123.938 122.820 -0.059 0.000 1.841 236 A HA -0.186 4.133 4.320 -0.000 0.000 0.216 236 A C 2.577 180.109 177.584 -0.086 0.000 1.199 236 A CA 1.739 53.740 52.037 -0.060 0.000 0.621 236 A CB -0.932 18.041 19.000 -0.044 0.000 0.835 236 A HN 0.131 nan 8.150 nan 0.000 0.445 237 V N 0.386 120.242 119.914 -0.096 0.000 2.332 237 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 237 V C 2.432 178.398 176.094 -0.213 0.000 1.055 237 V CA 2.007 64.233 62.300 -0.124 0.000 1.038 237 V CB -0.906 30.855 31.823 -0.105 0.000 0.651 237 V HN 0.547 nan 8.190 nan 0.000 0.450 238 I N 0.191 120.594 120.570 -0.278 0.000 2.142 238 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 238 I C 2.658 178.570 176.117 -0.342 0.000 1.078 238 I CA 1.734 62.731 61.300 -0.505 0.000 1.343 238 I CB -0.519 37.212 38.000 -0.448 0.000 1.046 238 I HN 0.248 nan 8.210 nan 0.000 0.405 239 S N 0.379 115.968 115.700 -0.185 0.000 2.387 239 S HA -0.258 4.212 4.470 -0.000 0.000 0.230 239 S C 1.975 176.515 174.600 -0.099 0.000 1.035 239 S CA 1.576 59.711 58.200 -0.109 0.000 1.014 239 S CB -0.277 62.883 63.200 -0.068 0.000 0.836 239 S HN 0.365 nan 8.310 nan 0.000 0.466 240 K N 1.131 121.464 120.400 -0.111 0.000 2.002 240 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 240 K C 1.904 178.453 176.600 -0.086 0.000 1.048 240 K CA 1.564 57.801 56.287 -0.084 0.000 0.930 240 K CB -0.291 32.161 32.500 -0.080 0.000 0.714 240 K HN 0.195 nan 8.250 nan 0.000 0.438 241 V N 1.113 120.945 119.914 -0.138 0.000 2.392 241 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 241 V C 2.382 178.445 176.094 -0.051 0.000 1.059 241 V CA 1.580 63.814 62.300 -0.111 0.000 1.051 241 V CB -0.341 31.354 31.823 -0.214 0.000 0.658 241 V HN 0.186 nan 8.190 nan 0.000 0.455 242 V N 0.253 120.124 119.914 -0.072 0.000 2.407 242 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 242 V C 2.630 178.730 176.094 0.010 0.000 1.055 242 V CA 1.980 64.285 62.300 0.007 0.000 1.049 242 V CB -1.034 30.791 31.823 0.004 0.000 0.662 242 V HN 0.569 nan 8.190 nan 0.000 0.455 243 A N -0.023 122.789 122.820 -0.013 0.000 1.840 243 A HA -0.175 4.145 4.320 -0.000 0.000 0.214 243 A C 2.158 179.742 177.584 -0.000 0.000 1.198 243 A CA 1.489 53.523 52.037 -0.006 0.000 0.608 243 A CB -0.483 18.508 19.000 -0.016 0.000 0.839 243 A HN 0.580 nan 8.150 nan 0.000 0.443 244 E N 0.120 120.316 120.200 -0.007 0.000 2.118 244 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 244 E C 1.376 177.982 176.600 0.010 0.000 0.992 244 E CA 1.434 57.833 56.400 -0.001 0.000 0.804 244 E CB -0.181 29.515 29.700 -0.007 0.000 0.741 244 E HN 0.577 nan 8.360 nan 0.000 0.458 245 K N 0.173 120.586 120.400 0.021 0.000 2.358 245 K HA 0.104 4.423 4.320 -0.000 0.000 0.197 245 K C -0.050 176.573 176.600 0.037 0.000 1.025 245 K CA -0.156 56.151 56.287 0.034 0.000 1.104 245 K CB 0.406 32.938 32.500 0.054 0.000 0.855 245 K HN -0.026 nan 8.250 nan 0.000 0.531 246 N N 1.857 120.576 118.700 0.032 0.000 2.705 246 N HA -0.182 4.558 4.740 -0.000 0.000 0.255 246 N C -0.892 174.646 175.510 0.046 0.000 1.008 246 N CA 0.790 53.859 53.050 0.032 0.000 0.742 246 N CB -1.224 37.278 38.487 0.025 0.000 0.906 246 N HN 0.275 nan 8.380 nan 0.000 0.541 247 L N 0.114 121.375 121.223 0.064 0.000 2.349 247 L HA 0.184 4.524 4.340 -0.000 0.000 0.275 247 L C 1.644 178.560 176.870 0.078 0.000 1.115 247 L CA -0.410 54.483 54.840 0.088 0.000 0.820 247 L CB 0.719 42.866 42.059 0.146 0.000 1.135 247 L HN 0.034 nan 8.230 nan 0.000 0.445 248 D N 1.893 122.336 120.400 0.072 0.000 2.289 248 D HA 0.076 4.716 4.640 -0.000 0.000 0.207 248 D C -0.075 176.267 176.300 0.071 0.000 0.966 248 D CA 1.074 55.110 54.000 0.060 0.000 0.868 248 D CB 0.746 41.576 40.800 0.049 0.000 0.943 248 D HN 0.156 nan 8.370 nan 0.000 0.514 249 L N -0.412 120.867 121.223 0.092 0.000 2.549 249 L HA 0.393 4.733 4.340 -0.000 0.000 0.259 249 L C -2.189 174.772 176.870 0.150 0.000 0.934 249 L CA -0.815 54.087 54.840 0.104 0.000 0.865 249 L CB 2.139 44.237 42.059 0.064 0.000 1.352 249 L HN -0.223 nan 8.230 nan 0.000 0.410 250 F N 5.891 125.856 119.950 0.026 0.000 2.496 250 F HA 0.671 5.197 4.527 -0.000 0.000 0.341 250 F C -1.598 174.211 175.800 0.015 0.000 1.134 250 F CA -0.718 57.299 58.000 0.028 0.000 0.968 250 F CB 1.507 40.519 39.000 0.019 0.000 1.205 250 F HN 0.520 nan 8.300 nan 0.000 0.436 251 L N 7.901 128.970 121.223 -0.256 0.000 2.276 251 L HA 0.515 4.855 4.340 -0.000 0.000 0.286 251 L C -1.513 175.236 176.870 -0.202 0.000 1.024 251 L CA -0.662 54.094 54.840 -0.140 0.000 0.826 251 L CB 0.996 42.975 42.059 -0.133 0.000 1.211 251 L HN 0.662 nan 8.230 nan 0.000 0.422 252 L N 6.320 127.556 121.223 0.022 0.000 2.290 252 L HA 0.512 4.852 4.340 -0.000 0.000 0.284 252 L C -0.789 176.072 176.870 -0.014 0.000 1.078 252 L CA 0.101 54.980 54.840 0.066 0.000 0.815 252 L CB 1.386 43.573 42.059 0.214 0.000 1.162 252 L HN 0.403 nan 8.230 nan 0.000 0.435 253 V N 7.472 127.366 119.914 -0.032 0.000 2.275 253 V HA 0.330 4.450 4.120 -0.000 0.000 0.272 253 V C 0.228 176.310 176.094 -0.021 0.000 1.028 253 V CA -0.349 61.921 62.300 -0.050 0.000 0.810 253 V CB 0.809 32.597 31.823 -0.059 0.000 1.043 253 V HN 0.588 nan 8.190 nan 0.000 0.453 254 I N 4.261 124.819 120.570 -0.019 0.000 2.278 254 I HA 0.181 4.351 4.170 -0.000 0.000 0.296 254 I C 0.666 176.775 176.117 -0.014 0.000 1.121 254 I CA 0.299 61.594 61.300 -0.009 0.000 1.267 254 I CB 0.455 38.451 38.000 -0.006 0.000 1.447 254 I HN 0.464 nan 8.210 nan 0.000 0.509 255 T N 4.099 118.647 114.554 -0.009 0.000 2.817 255 T HA 0.061 4.410 4.350 -0.000 0.000 0.293 255 T C 0.055 174.750 174.700 -0.008 0.000 0.964 255 T CA -0.267 61.829 62.100 -0.007 0.000 1.085 255 T CB 0.867 69.734 68.868 -0.002 0.000 0.921 255 T HN 0.391 nan 8.240 nan 0.000 0.502 256 D N 3.257 123.653 120.400 -0.008 0.000 2.411 256 D HA 0.110 4.750 4.640 -0.000 0.000 0.225 256 D C 1.445 177.740 176.300 -0.008 0.000 1.156 256 D CA -0.813 53.181 54.000 -0.010 0.000 0.874 256 D CB 0.415 41.210 40.800 -0.009 0.000 1.034 256 D HN 0.615 nan 8.370 nan 0.000 0.502 257 I N 0.927 121.490 120.570 -0.012 0.000 2.916 257 I HA -0.114 4.055 4.170 -0.000 0.000 0.267 257 I C 1.231 177.339 176.117 -0.014 0.000 1.263 257 I CA 0.393 61.686 61.300 -0.011 0.000 1.471 257 I CB 0.016 38.007 38.000 -0.015 0.000 1.089 257 I HN 0.264 nan 8.210 nan 0.000 0.468 258 L N 0.593 121.806 121.223 -0.017 0.000 2.102 258 L HA 0.073 4.413 4.340 -0.000 0.000 0.202 258 L C 2.240 179.109 176.870 -0.002 0.000 1.076 258 L CA 0.897 55.727 54.840 -0.015 0.000 0.761 258 L CB -0.436 41.611 42.059 -0.021 0.000 0.921 258 L HN 0.214 nan 8.230 nan 0.000 0.444 259 E N -0.190 120.010 120.200 -0.000 0.000 2.479 259 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 259 E C -0.035 176.569 176.600 0.008 0.000 1.049 259 E CA -0.109 56.294 56.400 0.006 0.000 0.870 259 E CB 0.074 29.777 29.700 0.005 0.000 0.944 259 E HN 0.306 nan 8.360 nan 0.000 0.492 260 N N 2.373 121.077 118.700 0.006 0.000 2.708 260 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 260 N C -0.891 174.627 175.510 0.013 0.000 1.097 260 N CA 1.072 54.128 53.050 0.010 0.000 0.710 260 N CB -0.571 37.924 38.487 0.013 0.000 1.032 260 N HN 0.262 nan 8.380 nan 0.000 0.551 261 D N -0.281 120.124 120.400 0.009 0.000 2.433 261 D HA 0.466 5.106 4.640 -0.000 0.000 0.236 261 D C 0.030 176.331 176.300 0.001 0.000 1.026 261 D CA -0.195 53.811 54.000 0.010 0.000 0.884 261 D CB 1.813 42.618 40.800 0.008 0.000 1.384 261 D HN 0.165 nan 8.370 nan 0.000 0.477 262 S N 0.471 116.169 115.700 -0.005 0.000 2.614 262 S HA 0.490 4.959 4.470 -0.000 0.000 0.288 262 S C -0.491 174.084 174.600 -0.042 0.000 1.137 262 S CA -0.939 57.249 58.200 -0.020 0.000 0.992 262 S CB 1.483 64.671 63.200 -0.019 0.000 1.026 262 S HN 0.436 nan 8.310 nan 0.000 0.486 263 L N 3.349 124.548 121.223 -0.039 0.000 2.349 263 L HA 0.721 5.061 4.340 -0.000 0.000 0.275 263 L C 0.113 176.941 176.870 -0.070 0.000 1.115 263 L CA -0.227 54.583 54.840 -0.049 0.000 0.820 263 L CB 0.828 42.870 42.059 -0.030 0.000 1.135 263 L HN 1.003 nan 8.230 nan 0.000 0.445 264 A N 5.389 128.150 122.820 -0.099 0.000 2.337 264 A HA 0.659 4.978 4.320 -0.000 0.000 0.329 264 A C -1.212 176.332 177.584 -0.067 0.000 1.146 264 A CA -0.583 51.383 52.037 -0.120 0.000 0.800 264 A CB 1.448 20.308 19.000 -0.234 0.000 1.220 264 A HN 0.637 nan 8.150 nan 0.000 0.472 265 L N 2.452 123.657 121.223 -0.031 0.000 2.401 265 L HA 0.696 5.036 4.340 -0.000 0.000 0.263 265 L C -0.025 176.871 176.870 0.043 0.000 1.004 265 L CA -0.142 54.705 54.840 0.011 0.000 0.881 265 L CB 0.870 42.953 42.059 0.039 0.000 1.219 265 L HN 0.810 nan 8.230 nan 0.000 0.441 266 A N 5.875 128.707 122.820 0.020 0.000 2.276 266 A HA 0.810 5.130 4.320 -0.000 0.000 0.316 266 A C -0.779 176.844 177.584 0.064 0.000 1.229 266 A CA -0.435 51.628 52.037 0.043 0.000 0.851 266 A CB 0.502 19.503 19.000 0.001 0.000 1.165 266 A HN 0.498 nan 8.150 nan 0.000 0.513 267 I N 2.422 123.059 120.570 0.112 0.000 2.439 267 I HA 0.711 4.881 4.170 -0.000 0.000 0.285 267 I C 0.522 176.697 176.117 0.097 0.000 1.021 267 I CA 0.278 61.629 61.300 0.085 0.000 1.091 267 I CB 0.745 38.784 38.000 0.066 0.000 1.242 267 I HN 0.995 nan 8.210 nan 0.000 0.439 268 G N 5.350 114.188 108.800 0.062 0.000 2.345 268 G HA2 0.038 3.997 3.960 -0.000 0.000 0.285 268 G HA3 0.038 3.997 3.960 -0.000 0.000 0.285 268 G C -0.110 174.815 174.900 0.042 0.000 1.297 268 G CA -0.556 44.580 45.100 0.060 0.000 0.875 268 G HN 0.477 nan 8.290 nan 0.000 0.506 269 N N -0.104 118.620 118.700 0.040 0.000 2.251 269 N HA 0.011 4.750 4.740 -0.000 0.000 0.181 269 N C 0.657 176.185 175.510 0.031 0.000 1.019 269 N CA 0.702 53.770 53.050 0.031 0.000 0.862 269 N CB 0.297 38.801 38.487 0.029 0.000 0.992 269 N HN 0.321 nan 8.380 nan 0.000 0.429 270 E N 0.931 121.153 120.200 0.036 0.000 2.359 270 E HA 0.142 4.492 4.350 -0.000 0.000 0.187 270 E C 0.787 177.408 176.600 0.035 0.000 1.081 270 E CA -0.172 56.248 56.400 0.034 0.000 0.929 270 E CB 0.038 29.759 29.700 0.035 0.000 1.086 270 E HN 0.324 nan 8.360 nan 0.000 0.462 271 A N 0.688 123.529 122.820 0.034 0.000 2.216 271 A HA 0.040 4.360 4.320 -0.000 0.000 0.214 271 A C 2.100 179.699 177.584 0.026 0.000 1.160 271 A CA 1.256 53.311 52.037 0.030 0.000 0.725 271 A CB -0.063 18.955 19.000 0.029 0.000 0.784 271 A HN 0.253 nan 8.150 nan 0.000 0.472 272 A N -0.847 121.989 122.820 0.028 0.000 2.132 272 A HA 0.165 4.485 4.320 -0.000 0.000 0.213 272 A C 1.841 179.448 177.584 0.039 0.000 1.154 272 A CA 1.127 53.181 52.037 0.029 0.000 0.753 272 A CB -0.102 18.913 19.000 0.024 0.000 0.826 272 A HN 0.272 nan 8.150 nan 0.000 0.469 273 K N -0.276 120.149 120.400 0.043 0.000 2.288 273 K HA 0.047 4.367 4.320 -0.000 0.000 0.201 273 K C 1.536 178.195 176.600 0.098 0.000 1.048 273 K CA 0.888 57.208 56.287 0.054 0.000 0.956 273 K CB -0.326 32.200 32.500 0.043 0.000 0.746 273 K HN 0.289 nan 8.250 nan 0.000 0.461 274 V N 0.594 120.563 119.914 0.091 0.000 2.591 274 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 274 V C 1.705 177.897 176.094 0.163 0.000 1.053 274 V CA 1.438 63.813 62.300 0.125 0.000 1.068 274 V CB -0.271 31.536 31.823 -0.026 0.000 0.689 274 V HN 0.330 nan 8.190 nan 0.000 0.462 275 E N -0.111 120.144 120.200 0.092 0.000 2.208 275 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 275 E C 2.180 178.836 176.600 0.094 0.000 0.988 275 E CA 0.777 57.227 56.400 0.082 0.000 0.828 275 E CB 0.048 29.775 29.700 0.045 0.000 0.763 275 E HN 0.504 nan 8.360 nan 0.000 0.478 276 K N 0.785 121.237 120.400 0.086 0.000 2.020 276 K HA -0.003 4.317 4.320 -0.000 0.000 0.206 276 K C 2.178 178.806 176.600 0.046 0.000 1.038 276 K CA 0.907 57.226 56.287 0.053 0.000 0.947 276 K CB -0.099 32.420 32.500 0.032 0.000 0.744 276 K HN 0.029 nan 8.250 nan 0.000 0.442 277 A N 0.179 123.034 122.820 0.060 0.000 2.024 277 A HA -0.123 4.196 4.320 -0.000 0.000 0.220 277 A C 1.421 178.852 177.584 -0.255 0.000 1.164 277 A CA 1.354 53.343 52.037 -0.081 0.000 0.643 277 A CB -0.423 18.529 19.000 -0.079 0.000 0.806 277 A HN 0.394 nan 8.150 nan 0.000 0.451 278 F N -1.408 118.529 119.950 -0.022 0.000 2.682 278 F HA 0.287 4.814 4.527 -0.000 0.000 0.308 278 F C 0.790 176.581 175.800 -0.014 0.000 1.093 278 F CA -0.266 57.722 58.000 -0.020 0.000 1.244 278 F CB 0.056 39.045 39.000 -0.020 0.000 1.052 278 F HN 0.282 nan 8.300 nan 0.000 0.573 279 N N 2.051 120.828 118.700 0.128 0.000 2.648 279 N HA -0.161 4.579 4.740 -0.000 0.000 0.265 279 N C -1.005 174.554 175.510 0.081 0.000 1.100 279 N CA 0.878 53.972 53.050 0.073 0.000 0.715 279 N CB -0.763 37.746 38.487 0.036 0.000 0.881 279 N HN 0.228 nan 8.380 nan 0.000 0.548 280 V N -1.758 118.205 119.914 0.083 0.000 3.165 280 V HA 0.758 4.878 4.120 -0.000 0.000 0.309 280 V C 0.123 176.239 176.094 0.036 0.000 1.267 280 V CA -0.672 61.661 62.300 0.055 0.000 1.067 280 V CB 2.109 33.964 31.823 0.052 0.000 1.082 280 V HN 0.125 nan 8.190 nan 0.000 0.451 281 T N 2.536 117.103 114.554 0.021 0.000 2.864 281 T HA 0.571 4.921 4.350 -0.000 0.000 0.310 281 T C -0.390 174.313 174.700 0.005 0.000 1.040 281 T CA -0.199 61.910 62.100 0.014 0.000 0.977 281 T CB 0.659 69.534 68.868 0.012 0.000 0.976 281 T HN 0.633 nan 8.240 nan 0.000 0.459 282 L N 3.818 125.043 121.223 0.003 0.000 2.418 282 L HA 0.278 4.618 4.340 -0.000 0.000 0.274 282 L C 0.491 177.360 176.870 -0.001 0.000 1.135 282 L CA 0.199 55.036 54.840 -0.004 0.000 0.870 282 L CB 0.291 42.347 42.059 -0.004 0.000 1.154 282 L HN 0.629 nan 8.230 nan 0.000 0.462 283 E N 3.771 123.969 120.200 -0.003 0.000 2.437 283 E HA 0.211 4.560 4.350 -0.000 0.000 0.238 283 E C -0.301 176.297 176.600 -0.003 0.000 0.969 283 E CA -0.277 56.122 56.400 -0.002 0.000 0.759 283 E CB 0.689 30.389 29.700 -0.001 0.000 1.283 283 E HN 0.588 nan 8.360 nan 0.000 0.416 284 N N 2.967 121.666 118.700 -0.002 0.000 3.049 284 N HA -0.181 4.559 4.740 -0.000 0.000 0.243 284 N C -0.788 174.721 175.510 -0.002 0.000 1.053 284 N CA 0.947 53.996 53.050 -0.002 0.000 0.869 284 N CB -1.414 37.071 38.487 -0.003 0.000 1.114 284 N HN 0.657 nan 8.380 nan 0.000 0.547 285 N N -3.046 115.653 118.700 -0.002 0.000 2.909 285 N HA -0.168 4.571 4.740 -0.000 0.000 0.242 285 N C -1.184 174.321 175.510 -0.009 0.000 0.975 285 N CA 1.720 54.769 53.050 -0.001 0.000 0.921 285 N CB -1.179 37.311 38.487 0.006 0.000 1.112 285 N HN 0.462 nan 8.380 nan 0.000 0.581 286 T N 0.040 114.587 114.554 -0.012 0.000 2.791 286 T HA 0.770 5.119 4.350 -0.000 0.000 0.288 286 T C -0.448 174.237 174.700 -0.025 0.000 0.999 286 T CA 0.000 62.088 62.100 -0.020 0.000 0.952 286 T CB 1.495 70.354 68.868 -0.014 0.000 0.938 286 T HN 0.348 nan 8.240 nan 0.000 0.444 287 A N 3.250 126.045 122.820 -0.042 0.000 2.393 287 A HA 0.749 5.068 4.320 -0.000 0.000 0.306 287 A C -0.886 176.665 177.584 -0.055 0.000 1.050 287 A CA -0.784 51.228 52.037 -0.041 0.000 0.724 287 A CB 1.091 20.065 19.000 -0.044 0.000 1.248 287 A HN 0.726 nan 8.150 nan 0.000 0.424 288 L N 3.243 124.446 121.223 -0.033 0.000 2.369 288 L HA 0.397 4.737 4.340 -0.000 0.000 0.279 288 L C -0.687 176.168 176.870 -0.025 0.000 1.108 288 L CA 0.161 54.983 54.840 -0.029 0.000 0.852 288 L CB -0.128 41.925 42.059 -0.011 0.000 1.169 288 L HN 0.551 nan 8.230 nan 0.000 0.452 289 L N 6.455 127.648 121.223 -0.049 0.000 2.282 289 L HA 0.325 4.665 4.340 -0.000 0.000 0.287 289 L C 0.446 177.339 176.870 0.038 0.000 1.075 289 L CA -0.425 54.409 54.840 -0.011 0.000 0.839 289 L CB -0.002 41.979 42.059 -0.129 0.000 1.219 289 L HN 0.585 nan 8.230 nan 0.000 0.434 290 K N 2.050 122.485 120.400 0.058 0.000 2.350 290 K HA 0.281 4.601 4.320 -0.000 0.000 0.279 290 K C 1.162 177.796 176.600 0.057 0.000 1.027 290 K CA 0.592 56.907 56.287 0.046 0.000 0.969 290 K CB 0.932 33.455 32.500 0.037 0.000 0.954 290 K HN 0.796 nan 8.250 nan 0.000 0.474 291 G N 1.148 109.973 108.800 0.040 0.000 2.212 291 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.266 291 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.266 291 G C 0.188 175.117 174.900 0.048 0.000 0.978 291 G CA 0.182 45.305 45.100 0.038 0.000 0.632 291 G HN 0.434 nan 8.290 nan 0.000 0.537 292 V N 0.928 120.884 119.914 0.070 0.000 2.470 292 V HA 0.435 4.554 4.120 -0.000 0.000 0.276 292 V C 1.265 177.388 176.094 0.049 0.000 1.040 292 V CA 0.583 62.935 62.300 0.087 0.000 1.008 292 V CB 1.471 33.387 31.823 0.156 0.000 0.990 292 V HN 0.224 nan 8.190 nan 0.000 0.477 293 V N 2.913 122.852 119.914 0.042 0.000 3.408 293 V HA 0.212 4.332 4.120 -0.000 0.000 0.263 293 V C 0.602 176.712 176.094 0.026 0.000 1.503 293 V CA 0.504 62.819 62.300 0.027 0.000 1.046 293 V CB 1.204 33.039 31.823 0.020 0.000 0.851 293 V HN 0.744 nan 8.190 nan 0.000 0.435 294 S N 0.666 116.385 115.700 0.032 0.000 2.502 294 S HA 0.490 4.960 4.470 -0.000 0.000 0.304 294 S C 0.806 175.428 174.600 0.036 0.000 1.097 294 S CA -0.521 57.696 58.200 0.029 0.000 1.045 294 S CB 1.725 64.938 63.200 0.022 0.000 1.019 294 S HN 0.492 nan 8.310 nan 0.000 0.481 295 R N 3.825 124.346 120.500 0.035 0.000 2.223 295 R HA 0.300 4.640 4.340 -0.000 0.000 0.198 295 R C 1.146 177.449 176.300 0.006 0.000 0.984 295 R CA 0.342 56.460 56.100 0.030 0.000 1.018 295 R CB -0.123 30.198 30.300 0.034 0.000 0.945 295 R HN 0.353 nan 8.270 nan 0.000 0.479 296 K N 1.433 121.847 120.400 0.024 0.000 2.103 296 K HA 0.000 4.320 4.320 -0.000 0.000 0.204 296 K C 1.336 177.933 176.600 -0.005 0.000 1.052 296 K CA 1.280 57.580 56.287 0.022 0.000 0.945 296 K CB 0.085 32.612 32.500 0.044 0.000 0.722 296 K HN 0.329 nan 8.250 nan 0.000 0.443 297 K N 0.329 120.728 120.400 -0.003 0.000 2.335 297 K HA 0.093 4.412 4.320 -0.000 0.000 0.195 297 K C 1.868 178.453 176.600 -0.025 0.000 1.058 297 K CA 0.341 56.620 56.287 -0.013 0.000 0.988 297 K CB 0.494 32.992 32.500 -0.004 0.000 0.880 297 K HN 0.099 nan 8.250 nan 0.000 0.513 298 Q N -0.449 119.345 119.800 -0.011 0.000 2.369 298 Q HA 0.103 4.443 4.340 -0.000 0.000 0.254 298 Q C 1.693 177.688 176.000 -0.008 0.000 0.858 298 Q CA 0.126 55.921 55.803 -0.014 0.000 0.961 298 Q CB 1.016 29.773 28.738 0.032 0.000 1.119 298 Q HN -0.025 nan 8.270 nan 0.000 0.538 299 V N -0.221 119.723 119.914 0.050 0.000 2.403 299 V HA -0.092 4.027 4.120 -0.000 0.000 0.239 299 V C 2.066 178.143 176.094 -0.027 0.000 1.041 299 V CA 0.894 63.283 62.300 0.149 0.000 1.051 299 V CB -0.179 31.734 31.823 0.149 0.000 0.704 299 V HN 0.061 nan 8.190 nan 0.000 0.472 300 V N 1.804 121.632 119.914 -0.143 0.000 2.332 300 V HA -0.150 3.969 4.120 -0.000 0.000 0.248 300 V C 0.301 176.272 176.094 -0.205 0.000 1.055 300 V CA 2.678 64.804 62.300 -0.290 0.000 1.038 300 V CB -1.983 29.607 31.823 -0.389 0.000 0.651 300 V HN 0.529 nan 8.190 nan 0.000 0.450 301 P HA -0.073 nan 4.420 nan 0.000 0.219 301 P C 1.945 179.161 177.300 -0.139 0.000 1.150 301 P CA 1.231 64.258 63.100 -0.122 0.000 0.814 301 P CB 0.070 31.712 31.700 -0.095 0.000 0.787 302 V N -0.441 119.360 119.914 -0.189 0.000 2.719 302 V HA -0.055 4.065 4.120 -0.000 0.000 0.252 302 V C 2.343 178.313 176.094 -0.206 0.000 1.065 302 V CA 0.958 63.105 62.300 -0.255 0.000 1.086 302 V CB -0.821 30.713 31.823 -0.482 0.000 0.700 302 V HN -0.021 nan 8.190 nan 0.000 0.467 303 L N -0.959 120.180 121.223 -0.141 0.000 2.307 303 L HA -0.022 4.317 4.340 -0.000 0.000 0.211 303 L C 2.401 179.229 176.870 -0.070 0.000 1.099 303 L CA 1.392 56.196 54.840 -0.060 0.000 0.816 303 L CB -0.177 41.877 42.059 -0.009 0.000 0.952 303 L HN 0.336 nan 8.230 nan 0.000 0.455 304 T N -1.388 113.108 114.554 -0.097 0.000 2.821 304 T HA -0.196 4.153 4.350 -0.000 0.000 0.267 304 T C 1.406 176.073 174.700 -0.055 0.000 1.046 304 T CA 1.217 63.271 62.100 -0.075 0.000 1.139 304 T CB -0.115 68.703 68.868 -0.083 0.000 0.871 304 T HN 0.276 nan 8.240 nan 0.000 0.454 305 D N 0.925 121.285 120.400 -0.067 0.000 2.340 305 D HA 0.235 4.875 4.640 -0.000 0.000 0.220 305 D C 0.637 176.907 176.300 -0.049 0.000 1.039 305 D CA -0.106 53.861 54.000 -0.056 0.000 0.866 305 D CB 0.162 40.922 40.800 -0.067 0.000 0.913 305 D HN 0.361 nan 8.370 nan 0.000 0.523 306 A N 0.000 122.792 122.820 -0.046 0.000 2.254 306 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 306 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 306 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 306 A HN 0.000 nan 8.150 nan 0.000 0.486