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 3g32_1_A DATA FIRST_RESID 26 DATA SEQUENCE TSAVQQKLAA LEKSSGGRLG VALIDTADNT QVXLYRGDER FPMCSTSKVM DATA SEQUENCE AAAAVLKQSE TQKQLLNQPV EIKPADLVNY NPIAEKHVNG TMTLAELSAA DATA SEQUENCE ALQYSDNTAM NKLIAQLGGP GGVTAFARAI GDETFRLDRT EPTLNTAIPG DATA SEQUENCE DPRDTTTPRA MAQTLRQLTL GHALGETQRA QLVTWLKGNT TGAASIRAGL DATA SEQUENCE PTSWTAGDKT GSGXDYGTTN DIAVIWPXQG RAPLVLVTYF TQPQQNAESR DATA SEQUENCE RDVLASAARI IAEGL 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.725 174.700 0.041 0.000 1.109 26 T CA 0.000 62.126 62.100 0.044 0.000 1.349 26 T CB 0.000 68.898 68.868 0.051 0.000 0.612 27 S N 1.500 117.229 115.700 0.048 0.000 2.713 27 S HA 0.808 5.278 4.470 0.000 0.000 0.283 27 S C 1.775 176.396 174.600 0.035 0.000 1.161 27 S CA -0.247 57.975 58.200 0.037 0.000 0.999 27 S CB 1.335 64.556 63.200 0.035 0.000 1.039 27 S HN 1.019 nan 8.310 nan 0.000 0.548 28 A N 0.853 123.686 122.820 0.022 0.000 1.902 28 A HA 0.026 4.346 4.320 0.000 0.000 0.217 28 A C 2.127 179.715 177.584 0.007 0.000 1.181 28 A CA 1.642 53.688 52.037 0.014 0.000 0.623 28 A CB -1.378 17.626 19.000 0.008 0.000 0.818 28 A HN 0.788 nan 8.150 nan 0.000 0.443 29 V N -0.093 119.826 119.914 0.009 0.000 2.343 29 V HA -0.329 3.791 4.120 0.000 0.000 0.247 29 V C 2.636 178.725 176.094 -0.007 0.000 1.051 29 V CA 2.302 64.600 62.300 -0.004 0.000 1.036 29 V CB -0.910 30.915 31.823 0.004 0.000 0.654 29 V HN 0.647 nan 8.190 nan 0.000 0.451 30 Q N -0.658 119.168 119.800 0.043 0.000 2.124 30 Q HA -0.265 4.075 4.340 0.000 0.000 0.202 30 Q C 2.360 178.399 176.000 0.066 0.000 0.977 30 Q CA 1.702 57.573 55.803 0.113 0.000 0.850 30 Q CB -0.163 28.689 28.738 0.190 0.000 0.901 30 Q HN 0.694 nan 8.270 nan 0.000 0.429 31 Q N 0.269 120.094 119.800 0.042 0.000 2.123 31 Q HA -0.110 4.230 4.340 0.000 0.000 0.199 31 Q C 1.836 177.821 176.000 -0.026 0.000 0.966 31 Q CA 0.913 56.733 55.803 0.027 0.000 0.845 31 Q CB 0.115 28.870 28.738 0.028 0.000 0.907 31 Q HN 0.237 nan 8.270 nan 0.000 0.439 32 K N 0.499 120.870 120.400 -0.048 0.000 2.057 32 K HA -0.099 4.221 4.320 0.000 0.000 0.206 32 K C 2.036 178.551 176.600 -0.142 0.000 1.050 32 K CA 0.937 57.179 56.287 -0.075 0.000 0.935 32 K CB -0.065 32.398 32.500 -0.063 0.000 0.715 32 K HN 0.163 nan 8.250 nan 0.000 0.439 33 L N 0.503 121.589 121.223 -0.229 0.000 2.083 33 L HA -0.175 4.166 4.340 0.000 0.000 0.209 33 L C 2.580 179.112 176.870 -0.563 0.000 1.083 33 L CA 1.033 55.605 54.840 -0.447 0.000 0.752 33 L CB -0.584 41.087 42.059 -0.646 0.000 0.899 33 L HN 0.208 nan 8.230 nan 0.000 0.433 34 A N 0.091 122.666 122.820 -0.407 0.000 1.902 34 A HA -0.163 4.157 4.320 0.000 0.000 0.217 34 A C 2.531 180.095 177.584 -0.033 0.000 1.181 34 A CA 1.740 53.719 52.037 -0.096 0.000 0.623 34 A CB -0.634 18.450 19.000 0.141 0.000 0.818 34 A HN 0.400 nan 8.150 nan 0.000 0.443 35 A N -0.492 122.297 122.820 -0.052 0.000 1.898 35 A HA 0.028 4.349 4.320 0.000 0.000 0.216 35 A C 2.119 179.680 177.584 -0.038 0.000 1.181 35 A CA 1.627 53.648 52.037 -0.027 0.000 0.620 35 A CB -0.598 18.385 19.000 -0.028 0.000 0.819 35 A HN 0.745 nan 8.150 nan 0.000 0.442 36 L N 0.292 121.466 121.223 -0.081 0.000 2.012 36 L HA -0.176 4.164 4.340 0.000 0.000 0.210 36 L C 2.248 179.093 176.870 -0.042 0.000 1.073 36 L CA 2.825 57.614 54.840 -0.085 0.000 0.748 36 L CB -0.752 41.227 42.059 -0.133 0.000 0.891 36 L HN 0.603 nan 8.230 nan 0.000 0.431 37 E N -0.336 119.849 120.200 -0.026 0.000 2.058 37 E HA -0.333 4.017 4.350 0.000 0.000 0.194 37 E C 2.298 178.974 176.600 0.127 0.000 0.997 37 E CA 1.708 58.171 56.400 0.106 0.000 0.801 37 E CB -0.200 29.603 29.700 0.171 0.000 0.746 37 E HN 0.567 nan 8.360 nan 0.000 0.450 38 K N -0.005 120.445 120.400 0.084 0.000 2.063 38 K HA -0.110 4.210 4.320 0.000 0.000 0.208 38 K C 2.065 178.704 176.600 0.066 0.000 1.048 38 K CA 1.720 58.054 56.287 0.078 0.000 0.928 38 K CB -0.026 32.509 32.500 0.058 0.000 0.713 38 K HN 0.007 nan 8.250 nan 0.000 0.442 39 S N 0.208 115.934 115.700 0.043 0.000 2.481 39 S HA -0.080 4.390 4.470 0.000 0.000 0.231 39 S C 1.793 176.422 174.600 0.049 0.000 0.996 39 S CA 1.051 59.270 58.200 0.032 0.000 0.942 39 S CB 0.043 63.245 63.200 0.003 0.000 0.768 39 S HN 0.539 nan 8.310 nan 0.000 0.520 40 S N 0.705 116.455 115.700 0.083 0.000 2.470 40 S HA 0.285 4.755 4.470 0.000 0.000 0.225 40 S C 1.795 176.537 174.600 0.237 0.000 1.006 40 S CA 0.880 59.161 58.200 0.135 0.000 0.934 40 S CB -0.346 62.939 63.200 0.143 0.000 0.778 40 S HN 0.710 nan 8.310 nan 0.000 0.517 41 G N 0.350 109.264 108.800 0.191 0.000 2.234 41 G HA2 -0.128 3.832 3.960 0.000 0.000 0.260 41 G HA3 -0.128 3.832 3.960 0.000 0.000 0.260 41 G C 0.487 175.476 174.900 0.147 0.000 0.987 41 G CA 0.219 45.409 45.100 0.151 0.000 0.625 41 G HN 1.142 nan 8.290 nan 0.000 0.532 42 G N -0.912 108.031 108.800 0.238 0.000 2.990 42 G HA2 0.682 4.642 3.960 0.000 0.000 0.208 42 G HA3 0.682 4.642 3.960 0.000 0.000 0.208 42 G C -0.368 174.580 174.900 0.080 0.000 1.334 42 G CA -0.179 44.912 45.100 -0.016 0.000 1.024 42 G HN 0.586 nan 8.290 nan 0.000 0.574 43 R N -0.696 119.759 120.500 -0.074 0.000 2.480 43 R HA 0.576 4.917 4.340 0.000 0.000 0.306 43 R C -1.697 174.860 176.300 0.430 0.000 0.958 43 R CA -0.624 55.583 56.100 0.177 0.000 0.861 43 R CB 1.377 31.717 30.300 0.067 0.000 1.171 43 R HN 0.355 nan 8.270 nan 0.000 0.445 44 L N 3.306 124.876 121.223 0.578 0.000 2.329 44 L HA 0.753 5.093 4.340 0.000 0.000 0.279 44 L C -0.779 176.390 176.870 0.499 0.000 1.014 44 L CA -0.083 55.092 54.840 0.558 0.000 0.814 44 L CB 2.114 44.420 42.059 0.411 0.000 1.257 44 L HN 0.736 nan 8.230 nan 0.000 0.424 45 G N 4.174 112.990 108.800 0.026 0.000 2.590 45 G HA2 0.648 4.608 3.960 0.000 0.000 0.310 45 G HA3 0.648 4.608 3.960 0.000 0.000 0.310 45 G C -1.886 172.928 174.900 -0.143 0.000 1.347 45 G CA -0.449 44.564 45.100 -0.144 0.000 0.963 45 G HN 0.543 nan 8.290 nan 0.000 0.494 46 V N 0.644 120.567 119.914 0.014 0.000 2.760 46 V HA 0.855 4.976 4.120 0.000 0.000 0.309 46 V C -0.115 175.961 176.094 -0.030 0.000 1.077 46 V CA -0.777 61.502 62.300 -0.035 0.000 0.910 46 V CB 1.742 33.579 31.823 0.024 0.000 1.008 46 V HN 1.265 nan 8.190 nan 0.000 0.424 47 A N 4.346 127.112 122.820 -0.090 0.000 2.381 47 A HA 0.875 5.195 4.320 0.000 0.000 0.299 47 A C -1.496 176.048 177.584 -0.066 0.000 1.049 47 A CA -0.452 51.549 52.037 -0.060 0.000 0.715 47 A CB 1.514 20.472 19.000 -0.071 0.000 1.222 47 A HN 0.992 nan 8.150 nan 0.000 0.428 48 L N 3.264 124.463 121.223 -0.040 0.000 2.322 48 L HA 0.815 5.155 4.340 0.000 0.000 0.281 48 L C -1.182 175.662 176.870 -0.043 0.000 1.014 48 L CA -0.330 54.484 54.840 -0.043 0.000 0.815 48 L CB 1.137 43.181 42.059 -0.025 0.000 1.247 48 L HN 0.580 nan 8.230 nan 0.000 0.421 49 I N 4.250 124.785 120.570 -0.060 0.000 2.389 49 I HA 0.321 4.491 4.170 0.000 0.000 0.288 49 I C -0.929 175.142 176.117 -0.076 0.000 0.999 49 I CA -0.551 60.712 61.300 -0.061 0.000 1.129 49 I CB 1.662 39.622 38.000 -0.065 0.000 1.288 49 I HN 0.555 nan 8.210 nan 0.000 0.444 50 D N 4.620 124.981 120.400 -0.064 0.000 2.359 50 D HA 0.092 4.732 4.640 0.000 0.000 0.230 50 D C 1.216 177.469 176.300 -0.078 0.000 1.118 50 D CA -0.299 53.655 54.000 -0.077 0.000 0.844 50 D CB 1.424 42.191 40.800 -0.055 0.000 1.059 50 D HN 0.663 nan 8.370 nan 0.000 0.493 51 T N 0.932 115.425 114.554 -0.102 0.000 3.163 51 T HA 0.049 4.399 4.350 0.000 0.000 0.260 51 T C 1.703 176.362 174.700 -0.070 0.000 1.156 51 T CA 0.615 62.662 62.100 -0.087 0.000 1.072 51 T CB 0.034 68.839 68.868 -0.104 0.000 0.937 51 T HN 0.274 nan 8.240 nan 0.000 0.528 52 A N 2.695 125.472 122.820 -0.072 0.000 1.972 52 A HA -0.031 4.289 4.320 0.000 0.000 0.219 52 A C 1.897 179.458 177.584 -0.039 0.000 1.169 52 A CA 1.654 53.658 52.037 -0.055 0.000 0.635 52 A CB -0.338 18.627 19.000 -0.059 0.000 0.810 52 A HN 0.774 nan 8.150 nan 0.000 0.446 53 D N -4.856 115.522 120.400 -0.037 0.000 2.497 53 D HA 0.063 4.703 4.640 0.000 0.000 0.256 53 D C 0.169 176.454 176.300 -0.026 0.000 1.273 53 D CA 0.160 54.144 54.000 -0.027 0.000 0.812 53 D CB -0.571 40.216 40.800 -0.021 0.000 1.190 53 D HN 0.156 nan 8.370 nan 0.000 0.524 54 N N 0.460 119.140 118.700 -0.033 0.000 2.753 54 N HA -0.153 4.587 4.740 0.000 0.000 0.251 54 N C -0.208 175.287 175.510 -0.026 0.000 1.097 54 N CA 1.520 54.550 53.050 -0.032 0.000 0.786 54 N CB -2.119 36.352 38.487 -0.026 0.000 1.137 54 N HN 0.695 nan 8.380 nan 0.000 0.566 55 T N -1.976 112.564 114.554 -0.024 0.000 2.828 55 T HA 0.481 4.832 4.350 0.000 0.000 0.290 55 T C 0.250 174.939 174.700 -0.019 0.000 1.019 55 T CA -0.290 61.800 62.100 -0.017 0.000 1.031 55 T CB 1.952 70.812 68.868 -0.012 0.000 1.001 55 T HN 0.139 nan 8.240 nan 0.000 0.531 56 Q N 0.425 120.218 119.800 -0.011 0.000 2.372 56 Q HA 0.672 5.012 4.340 0.000 0.000 0.273 56 Q C -1.111 174.890 176.000 0.001 0.000 1.078 56 Q CA -1.029 54.768 55.803 -0.010 0.000 0.806 56 Q CB 2.740 31.472 28.738 -0.009 0.000 1.332 56 Q HN 0.564 nan 8.270 nan 0.000 0.435 60 Y N 2.987 123.298 120.300 0.018 0.000 2.331 60 Y HA 0.473 5.024 4.550 0.001 0.000 0.326 60 Y C 0.367 176.319 175.900 0.086 0.000 1.020 60 Y CA -0.633 57.493 58.100 0.044 0.000 1.136 60 Y CB 1.312 39.793 38.460 0.035 0.000 1.157 60 Y HN 0.593 nan 8.280 nan 0.000 0.444 61 R N 2.935 123.232 120.500 -0.339 0.000 3.416 61 R HA -0.228 4.112 4.340 0.000 0.000 0.263 61 R C 1.122 177.485 176.300 0.106 0.000 1.053 61 R CA 0.758 56.808 56.100 -0.083 0.000 0.705 61 R CB -1.663 28.685 30.300 0.079 0.000 1.124 61 R HN 0.997 nan 8.270 nan 0.000 0.444 62 G N 0.208 109.036 108.800 0.047 0.000 2.471 62 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 62 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 62 G C 0.775 175.728 174.900 0.089 0.000 1.125 62 G CA 0.806 45.948 45.100 0.069 0.000 0.775 62 G HN 0.365 nan 8.290 nan 0.000 0.548 63 D N 0.092 120.535 120.400 0.072 0.000 2.440 63 D HA 0.121 4.761 4.640 0.000 0.000 0.216 63 D C 0.317 176.654 176.300 0.062 0.000 1.150 63 D CA -0.017 54.021 54.000 0.062 0.000 0.832 63 D CB 0.658 41.474 40.800 0.026 0.000 0.992 63 D HN 0.409 nan 8.370 nan 0.000 0.502 64 E N 1.009 121.271 120.200 0.102 0.000 2.277 64 E HA 0.325 4.675 4.350 0.000 0.000 0.274 64 E C 0.223 176.861 176.600 0.063 0.000 1.022 64 E CA -0.487 55.924 56.400 0.019 0.000 0.853 64 E CB 1.891 31.550 29.700 -0.069 0.000 1.086 64 E HN -0.136 nan 8.360 nan 0.000 0.397 65 R N 1.725 122.172 120.500 -0.090 0.000 2.441 65 R HA 0.374 4.714 4.340 0.000 0.000 0.284 65 R C -0.764 175.381 176.300 -0.260 0.000 1.070 65 R CA 0.042 56.116 56.100 -0.044 0.000 1.047 65 R CB 0.499 30.755 30.300 -0.073 0.000 1.016 65 R HN 0.338 nan 8.270 nan 0.000 0.477 66 F N 2.144 122.085 119.950 -0.015 0.000 2.588 66 F HA 0.360 4.887 4.527 0.000 0.000 0.310 66 F C -2.015 173.655 175.800 -0.217 0.000 1.082 66 F CA -2.835 55.107 58.000 -0.097 0.000 0.929 66 F CB 1.911 40.885 39.000 -0.044 0.000 1.254 66 F HN 0.336 nan 8.300 nan 0.000 0.455 67 P HA 0.210 nan 4.420 nan 0.000 0.271 67 P C 0.298 177.436 177.300 -0.270 0.000 1.226 67 P CA 0.024 63.040 63.100 -0.140 0.000 0.765 67 P CB 0.652 32.291 31.700 -0.102 0.000 0.835 68 M N 1.208 120.657 119.600 -0.251 0.000 2.254 68 M HA -0.092 4.388 4.480 0.000 0.000 0.265 68 M C 1.011 177.218 176.300 -0.155 0.000 1.066 68 M CA 0.920 56.056 55.300 -0.274 0.000 1.123 68 M CB -0.630 31.911 32.600 -0.099 0.000 1.388 68 M HN 0.418 nan 8.290 nan 0.000 0.425 69 C N -0.934 118.309 119.300 -0.095 0.000 0.168 69 C HA -0.280 4.180 4.460 0.000 0.000 0.017 69 C C 2.131 177.126 174.990 0.009 0.000 0.171 69 C CA 0.692 59.688 59.018 -0.035 0.000 0.499 69 C CB -1.800 25.921 27.740 -0.032 0.000 3.212 69 C HN 0.550 nan 8.230 nan 0.000 1.118 70 S N 0.933 116.650 115.700 0.028 0.000 2.547 70 S HA -0.085 4.385 4.470 0.000 0.000 0.235 70 S C 1.694 176.348 174.600 0.090 0.000 0.980 70 S CA 1.549 59.783 58.200 0.058 0.000 0.941 70 S CB -0.468 62.763 63.200 0.051 0.000 0.763 70 S HN 0.976 nan 8.310 nan 0.000 0.532 71 T N 0.517 115.136 114.554 0.108 0.000 2.929 71 T HA -0.102 4.248 4.350 0.000 0.000 0.271 71 T C 1.873 176.695 174.700 0.203 0.000 1.085 71 T CA 1.334 63.536 62.100 0.170 0.000 1.125 71 T CB -0.585 68.443 68.868 0.267 0.000 0.874 71 T HN 0.467 nan 8.240 nan 0.000 0.494 72 S N 1.511 117.327 115.700 0.194 0.000 2.469 72 S HA -0.036 4.434 4.470 0.000 0.000 0.238 72 S C 1.870 176.610 174.600 0.233 0.000 0.998 72 S CA 0.528 58.902 58.200 0.289 0.000 0.957 72 S CB -0.504 62.829 63.200 0.222 0.000 0.764 72 S HN 0.626 nan 8.310 nan 0.000 0.514 73 K N 0.858 121.348 120.400 0.150 0.000 2.209 73 K HA 0.015 4.335 4.320 0.000 0.000 0.204 73 K C 1.901 178.558 176.600 0.094 0.000 1.048 73 K CA 1.163 57.511 56.287 0.102 0.000 0.940 73 K CB -0.455 32.087 32.500 0.069 0.000 0.729 73 K HN 0.286 nan 8.250 nan 0.000 0.451 74 V N 1.217 121.205 119.914 0.123 0.000 2.343 74 V HA -0.272 3.848 4.120 0.000 0.000 0.247 74 V C 2.265 178.423 176.094 0.108 0.000 1.051 74 V CA 1.699 64.071 62.300 0.120 0.000 1.036 74 V CB -0.324 31.579 31.823 0.133 0.000 0.654 74 V HN 0.332 nan 8.190 nan 0.000 0.451 75 M N 0.553 120.219 119.600 0.109 0.000 2.117 75 M HA -0.070 4.411 4.480 0.000 0.000 0.262 75 M C 2.035 178.350 176.300 0.024 0.000 1.065 75 M CA 2.130 57.457 55.300 0.045 0.000 1.114 75 M CB -0.642 31.828 32.600 -0.215 0.000 1.361 75 M HN 0.272 nan 8.290 nan 0.000 0.408 76 A N -0.430 122.420 122.820 0.049 0.000 1.873 76 A HA 0.062 4.382 4.320 0.000 0.000 0.215 76 A C 2.347 179.894 177.584 -0.063 0.000 1.186 76 A CA 1.913 53.950 52.037 -0.000 0.000 0.616 76 A CB -1.422 17.605 19.000 0.045 0.000 0.823 76 A HN 0.602 nan 8.150 nan 0.000 0.442 77 A N -0.121 122.686 122.820 -0.023 0.000 1.902 77 A HA 0.155 4.475 4.320 0.000 0.000 0.217 77 A C 2.489 180.074 177.584 0.001 0.000 1.181 77 A CA 2.098 54.129 52.037 -0.011 0.000 0.623 77 A CB -0.993 18.012 19.000 0.008 0.000 0.818 77 A HN 1.065 nan 8.150 nan 0.000 0.443 78 A N -0.209 122.598 122.820 -0.022 0.000 1.933 78 A HA 0.177 4.497 4.320 0.000 0.000 0.218 78 A C 2.466 179.741 177.584 -0.514 0.000 1.175 78 A CA 1.971 53.963 52.037 -0.075 0.000 0.628 78 A CB -0.903 18.168 19.000 0.118 0.000 0.814 78 A HN 1.036 nan 8.150 nan 0.000 0.444 79 A N -0.623 121.682 122.820 -0.859 0.000 1.930 79 A HA 0.031 4.351 4.320 0.000 0.000 0.217 79 A C 2.197 179.454 177.584 -0.544 0.000 1.175 79 A CA 1.717 52.972 52.037 -1.303 0.000 0.627 79 A CB -0.766 17.728 19.000 -0.844 0.000 0.815 79 A HN 0.367 nan 8.150 nan 0.000 0.443 80 V N 0.014 119.762 119.914 -0.277 0.000 2.379 80 V HA -0.213 3.907 4.120 0.000 0.000 0.245 80 V C 2.528 178.583 176.094 -0.065 0.000 1.044 80 V CA 1.698 63.926 62.300 -0.119 0.000 1.036 80 V CB -0.731 31.061 31.823 -0.051 0.000 0.664 80 V HN 0.560 nan 8.190 nan 0.000 0.453 81 L N 0.055 121.256 121.223 -0.037 0.000 2.042 81 L HA -0.236 4.104 4.340 0.000 0.000 0.210 81 L C 2.633 179.488 176.870 -0.025 0.000 1.076 81 L CA 1.854 56.701 54.840 0.011 0.000 0.749 81 L CB -0.585 41.508 42.059 0.055 0.000 0.893 81 L HN 0.303 nan 8.230 nan 0.000 0.432 82 K N 0.410 120.755 120.400 -0.091 0.000 2.026 82 K HA -0.213 4.107 4.320 0.000 0.000 0.208 82 K C 2.059 178.653 176.600 -0.010 0.000 1.048 82 K CA 1.620 57.896 56.287 -0.018 0.000 0.929 82 K CB -0.257 32.255 32.500 0.020 0.000 0.713 82 K HN 0.288 nan 8.250 nan 0.000 0.439 83 Q N -0.089 119.681 119.800 -0.050 0.000 2.135 83 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 83 Q C 1.971 177.970 176.000 -0.001 0.000 0.981 83 Q CA 1.903 57.696 55.803 -0.018 0.000 0.856 83 Q CB -0.252 28.468 28.738 -0.031 0.000 0.902 83 Q HN 0.569 nan 8.270 nan 0.000 0.425 84 S N 0.199 115.899 115.700 -0.000 0.000 2.474 84 S HA -0.127 4.343 4.470 0.000 0.000 0.235 84 S C 1.427 176.034 174.600 0.011 0.000 0.997 84 S CA 0.788 58.994 58.200 0.010 0.000 0.949 84 S CB -0.074 63.138 63.200 0.020 0.000 0.766 84 S HN 0.331 nan 8.310 nan 0.000 0.517 85 E N 1.153 121.362 120.200 0.014 0.000 2.204 85 E HA -0.083 4.267 4.350 0.000 0.000 0.194 85 E C 1.638 178.248 176.600 0.016 0.000 0.989 85 E CA 1.519 57.930 56.400 0.017 0.000 0.824 85 E CB -0.184 29.534 29.700 0.029 0.000 0.756 85 E HN 0.920 nan 8.360 nan 0.000 0.477 86 T N -2.593 111.971 114.554 0.016 0.000 3.044 86 T HA 0.157 4.507 4.350 0.000 0.000 0.260 86 T C 0.487 175.193 174.700 0.011 0.000 1.019 86 T CA -0.337 61.772 62.100 0.014 0.000 0.921 86 T CB 0.365 69.244 68.868 0.017 0.000 1.053 86 T HN -0.098 nan 8.240 nan 0.000 0.533 87 Q N 0.831 120.637 119.800 0.010 0.000 2.695 87 Q HA 0.378 4.718 4.340 0.000 0.000 0.246 87 Q C 0.519 176.525 176.000 0.009 0.000 0.961 87 Q CA -0.385 55.423 55.803 0.009 0.000 0.708 87 Q CB 1.994 30.737 28.738 0.009 0.000 1.282 87 Q HN 0.174 nan 8.270 nan 0.000 0.482 88 K N 0.977 121.381 120.400 0.007 0.000 2.160 88 K HA -0.178 4.142 4.320 0.000 0.000 0.206 88 K C 1.127 177.731 176.600 0.008 0.000 1.047 88 K CA 1.427 57.718 56.287 0.005 0.000 0.930 88 K CB 0.473 32.975 32.500 0.003 0.000 0.720 88 K HN 0.387 nan 8.250 nan 0.000 0.450 89 Q N 0.271 120.076 119.800 0.008 0.000 2.320 89 Q HA 0.000 4.341 4.340 0.000 0.000 0.201 89 Q C 1.563 177.571 176.000 0.014 0.000 0.910 89 Q CA 0.066 55.875 55.803 0.010 0.000 0.946 89 Q CB 0.348 29.090 28.738 0.007 0.000 1.062 89 Q HN 0.240 nan 8.270 nan 0.000 0.503 90 L N 0.299 121.531 121.223 0.015 0.000 2.042 90 L HA -0.150 4.191 4.340 0.000 0.000 0.210 90 L C 1.756 178.642 176.870 0.027 0.000 1.076 90 L CA 1.657 56.508 54.840 0.017 0.000 0.749 90 L CB -0.440 41.628 42.059 0.015 0.000 0.893 90 L HN 0.201 nan 8.230 nan 0.000 0.432 91 L N -0.326 120.922 121.223 0.042 0.000 2.362 91 L HA -0.134 4.206 4.340 0.000 0.000 0.219 91 L C 1.390 178.290 176.870 0.050 0.000 1.134 91 L CA 0.487 55.367 54.840 0.068 0.000 0.807 91 L CB -0.636 41.489 42.059 0.109 0.000 0.927 91 L HN 0.381 nan 8.230 nan 0.000 0.447 92 N N -0.579 118.139 118.700 0.031 0.000 2.336 92 N HA 0.017 4.757 4.740 0.000 0.000 0.189 92 N C 0.185 175.699 175.510 0.007 0.000 1.113 92 N CA 0.237 53.298 53.050 0.018 0.000 0.858 92 N CB 0.221 38.717 38.487 0.015 0.000 0.970 92 N HN 0.419 nan 8.380 nan 0.000 0.471 93 Q N 2.015 121.819 119.800 0.007 0.000 2.296 93 Q HA 0.190 4.530 4.340 0.000 0.000 0.262 93 Q C -2.180 173.815 176.000 -0.008 0.000 0.981 93 Q CA -1.449 54.354 55.803 -0.000 0.000 0.905 93 Q CB 0.817 29.556 28.738 0.002 0.000 1.186 93 Q HN 0.170 nan 8.270 nan 0.000 0.399 94 P HA 0.139 nan 4.420 nan 0.000 0.275 94 P C -0.802 176.487 177.300 -0.019 0.000 1.228 94 P CA -0.202 62.885 63.100 -0.022 0.000 0.786 94 P CB 1.044 32.733 31.700 -0.019 0.000 0.927 95 V N 1.970 121.868 119.914 -0.026 0.000 2.577 95 V HA 0.234 4.354 4.120 0.000 0.000 0.303 95 V C 0.348 176.430 176.094 -0.019 0.000 1.042 95 V CA -0.843 61.445 62.300 -0.020 0.000 0.872 95 V CB 1.603 33.412 31.823 -0.022 0.000 0.998 95 V HN 0.603 nan 8.190 nan 0.000 0.423 96 E N 4.585 124.779 120.200 -0.010 0.000 2.384 96 E HA 0.202 4.552 4.350 0.000 0.000 0.266 96 E C -1.082 175.517 176.600 -0.001 0.000 1.012 96 E CA -0.361 56.036 56.400 -0.004 0.000 0.901 96 E CB 0.645 30.344 29.700 -0.001 0.000 0.967 96 E HN 0.457 nan 8.360 nan 0.000 0.435 97 I N 5.309 125.882 120.570 0.006 0.000 2.354 97 I HA 0.289 4.459 4.170 0.000 0.000 0.286 97 I C 0.064 176.188 176.117 0.011 0.000 1.007 97 I CA -0.633 60.674 61.300 0.012 0.000 1.167 97 I CB 0.933 38.951 38.000 0.030 0.000 1.320 97 I HN 0.443 nan 8.210 nan 0.000 0.458 98 K N 6.991 127.394 120.400 0.006 0.000 2.156 98 K HA 0.439 4.760 4.320 0.000 0.000 0.250 98 K C -1.767 174.833 176.600 0.001 0.000 0.955 98 K CA -1.637 54.652 56.287 0.004 0.000 0.855 98 K CB 1.864 34.366 32.500 0.003 0.000 1.101 98 K HN 0.070 nan 8.250 nan 0.000 0.434 99 P HA -0.193 nan 4.420 nan 0.000 0.216 99 P C 0.909 178.207 177.300 -0.003 0.000 1.150 99 P CA 1.410 64.507 63.100 -0.005 0.000 0.843 99 P CB 0.181 31.877 31.700 -0.005 0.000 0.787 100 A N -0.478 122.342 122.820 -0.000 0.000 2.121 100 A HA -0.171 4.149 4.320 0.000 0.000 0.218 100 A C 1.696 179.282 177.584 0.003 0.000 1.154 100 A CA 1.635 53.673 52.037 0.001 0.000 0.679 100 A CB -1.072 17.929 19.000 0.002 0.000 0.795 100 A HN 0.107 nan 8.150 nan 0.000 0.458 101 D N -0.206 120.196 120.400 0.003 0.000 2.277 101 D HA 0.062 4.703 4.640 0.000 0.000 0.208 101 D C 0.593 176.896 176.300 0.005 0.000 0.962 101 D CA 0.236 54.238 54.000 0.004 0.000 0.865 101 D CB -0.211 40.591 40.800 0.004 0.000 0.939 101 D HN 0.396 nan 8.370 nan 0.000 0.510 102 L N 1.723 122.947 121.223 0.001 0.000 2.499 102 L HA 0.061 4.402 4.340 0.000 0.000 0.273 102 L C 1.139 178.013 176.870 0.007 0.000 1.195 102 L CA -0.365 54.474 54.840 -0.002 0.000 0.882 102 L CB 0.698 42.750 42.059 -0.011 0.000 1.133 102 L HN -0.122 nan 8.230 nan 0.000 0.483 103 V N 0.763 120.686 119.914 0.015 0.000 6.113 103 V HA 0.348 4.469 4.120 0.000 0.000 0.273 103 V C 0.958 177.077 176.094 0.041 0.000 1.580 103 V CA 0.009 62.327 62.300 0.029 0.000 0.634 103 V CB 0.603 32.448 31.823 0.037 0.000 1.447 103 V HN 0.840 nan 8.190 nan 0.000 0.389 104 N N -1.173 117.570 118.700 0.071 0.000 2.299 104 N HA 0.111 4.851 4.740 0.000 0.000 0.187 104 N C -0.366 175.255 175.510 0.186 0.000 1.099 104 N CA 0.320 53.428 53.050 0.097 0.000 0.867 104 N CB 0.323 38.860 38.487 0.084 0.000 0.974 104 N HN 0.867 nan 8.380 nan 0.000 0.477 105 Y N 0.761 121.069 120.300 0.012 0.000 2.301 105 Y HA 0.313 4.863 4.550 0.000 0.000 0.334 105 Y C -1.496 174.414 175.900 0.017 0.000 1.158 105 Y CA -0.843 57.268 58.100 0.017 0.000 1.266 105 Y CB 0.606 39.081 38.460 0.025 0.000 1.153 105 Y HN -0.020 nan 8.280 nan 0.000 0.453 106 N N 7.272 125.759 118.700 -0.356 0.000 2.646 106 N HA 0.147 4.887 4.740 0.000 0.000 0.303 106 N C -2.595 172.733 175.510 -0.304 0.000 1.921 106 N CA -1.067 51.839 53.050 -0.240 0.000 0.872 106 N CB 1.109 39.529 38.487 -0.112 0.000 1.327 106 N HN 0.460 nan 8.380 nan 0.000 0.492 107 P HA -0.042 nan 4.420 nan 0.000 0.220 107 P C 1.231 178.368 177.300 -0.273 0.000 1.148 107 P CA 0.785 63.671 63.100 -0.357 0.000 0.803 107 P CB 0.643 32.128 31.700 -0.359 0.000 0.782 108 I N -0.336 120.092 120.570 -0.237 0.000 2.729 108 I HA 0.076 4.246 4.170 0.000 0.000 0.256 108 I C 2.545 178.623 176.117 -0.065 0.000 1.115 108 I CA 0.756 61.945 61.300 -0.185 0.000 1.446 108 I CB -1.989 35.902 38.000 -0.182 0.000 1.176 108 I HN -0.123 nan 8.210 nan 0.000 0.446 109 A N 1.733 124.529 122.820 -0.040 0.000 1.978 109 A HA -0.225 4.095 4.320 0.000 0.000 0.220 109 A C 2.163 179.728 177.584 -0.032 0.000 1.170 109 A CA 1.888 53.934 52.037 0.016 0.000 0.636 109 A CB -0.854 18.142 19.000 -0.007 0.000 0.810 109 A HN 0.670 nan 8.150 nan 0.000 0.448 110 E N 0.249 120.391 120.200 -0.096 0.000 2.204 110 E HA -0.213 4.137 4.350 0.000 0.000 0.195 110 E C 1.569 178.076 176.600 -0.155 0.000 0.990 110 E CA 1.326 57.662 56.400 -0.107 0.000 0.821 110 E CB -0.296 29.336 29.700 -0.113 0.000 0.750 110 E HN 0.612 nan 8.360 nan 0.000 0.477 111 K N -0.180 120.061 120.400 -0.264 0.000 2.365 111 K HA -0.046 4.274 4.320 0.000 0.000 0.199 111 K C 0.961 177.238 176.600 -0.538 0.000 1.045 111 K CA 0.848 56.868 56.287 -0.445 0.000 0.962 111 K CB 0.063 32.183 32.500 -0.634 0.000 0.759 111 K HN 0.383 nan 8.250 nan 0.000 0.469 112 H N -0.365 118.671 119.070 -0.057 0.000 2.674 112 H HA 0.150 4.707 4.556 0.001 0.000 0.274 112 H C -0.064 175.242 175.328 -0.036 0.000 1.121 112 H CA -0.316 55.706 56.048 -0.045 0.000 1.132 112 H CB 0.273 30.006 29.762 -0.047 0.000 1.606 112 H HN -0.166 nan 8.280 nan 0.000 0.558 113 V N 2.845 122.774 119.914 0.024 0.000 2.694 113 V HA -0.130 3.990 4.120 0.000 0.000 0.306 113 V C 1.043 177.145 176.094 0.013 0.000 1.054 113 V CA 0.418 62.725 62.300 0.011 0.000 1.161 113 V CB 0.225 32.039 31.823 -0.015 0.000 0.916 113 V HN 0.639 nan 8.190 nan 0.000 0.490 114 N N 1.960 120.668 118.700 0.013 0.000 2.828 114 N HA -0.157 4.583 4.740 0.000 0.000 0.248 114 N C 0.297 175.818 175.510 0.018 0.000 1.044 114 N CA 1.384 54.440 53.050 0.011 0.000 0.851 114 N CB -1.058 37.431 38.487 0.004 0.000 1.136 114 N HN 0.963 nan 8.380 nan 0.000 0.572 115 G N -1.165 107.654 108.800 0.033 0.000 3.257 115 G HA2 0.745 4.706 3.960 0.000 0.000 0.205 115 G HA3 0.745 4.706 3.960 0.000 0.000 0.205 115 G C -0.451 174.463 174.900 0.022 0.000 1.234 115 G CA 0.485 45.607 45.100 0.036 0.000 0.918 115 G HN 0.344 nan 8.290 nan 0.000 0.602 116 T N -2.589 111.967 114.554 0.003 0.000 2.906 116 T HA 0.747 5.097 4.350 0.000 0.000 0.295 116 T C -0.611 174.024 174.700 -0.108 0.000 1.075 116 T CA -0.663 61.417 62.100 -0.033 0.000 1.005 116 T CB 1.984 70.834 68.868 -0.031 0.000 1.136 116 T HN 0.405 nan 8.240 nan 0.000 0.498 117 M N 2.215 121.743 119.600 -0.121 0.000 2.464 117 M HA 0.457 4.937 4.480 0.000 0.000 0.308 117 M C 0.364 176.600 176.300 -0.106 0.000 1.127 117 M CA -0.849 54.338 55.300 -0.188 0.000 0.913 117 M CB 2.772 35.248 32.600 -0.206 0.000 1.689 117 M HN 1.009 nan 8.290 nan 0.000 0.445 118 T N -0.844 113.654 114.554 -0.094 0.000 2.813 118 T HA 0.334 4.684 4.350 0.000 0.000 0.297 118 T C 1.071 175.749 174.700 -0.037 0.000 1.036 118 T CA -0.643 61.430 62.100 -0.046 0.000 1.044 118 T CB 0.675 69.531 68.868 -0.020 0.000 0.993 118 T HN 0.659 nan 8.240 nan 0.000 0.535 119 L N 1.097 122.313 121.223 -0.012 0.000 2.131 119 L HA -0.041 4.299 4.340 0.000 0.000 0.210 119 L C 3.136 180.011 176.870 0.007 0.000 1.092 119 L CA 1.512 56.347 54.840 -0.007 0.000 0.759 119 L CB -0.988 41.076 42.059 0.009 0.000 0.903 119 L HN 0.964 nan 8.230 nan 0.000 0.435 120 A N -0.064 122.797 122.820 0.068 0.000 1.877 120 A HA -0.223 4.097 4.320 0.000 0.000 0.216 120 A C 2.170 179.770 177.584 0.027 0.000 1.186 120 A CA 1.638 53.773 52.037 0.165 0.000 0.620 120 A CB -0.410 18.732 19.000 0.237 0.000 0.822 120 A HN 0.434 nan 8.150 nan 0.000 0.443 121 E N -0.288 119.905 120.200 -0.012 0.000 2.110 121 E HA -0.156 4.195 4.350 0.000 0.000 0.193 121 E C 1.947 178.477 176.600 -0.117 0.000 0.988 121 E CA 1.179 57.541 56.400 -0.063 0.000 0.804 121 E CB -0.287 29.349 29.700 -0.107 0.000 0.745 121 E HN 0.628 nan 8.360 nan 0.000 0.458 122 L N 0.542 121.695 121.223 -0.118 0.000 2.056 122 L HA -0.158 4.182 4.340 0.000 0.000 0.207 122 L C 2.528 179.279 176.870 -0.199 0.000 1.078 122 L CA 0.815 55.582 54.840 -0.122 0.000 0.749 122 L CB -0.219 41.789 42.059 -0.086 0.000 0.901 122 L HN 0.028 nan 8.230 nan 0.000 0.433 123 S N -0.051 115.461 115.700 -0.312 0.000 2.356 123 S HA -0.165 4.305 4.470 0.000 0.000 0.223 123 S C 2.210 176.312 174.600 -0.831 0.000 1.032 123 S CA 1.218 59.069 58.200 -0.582 0.000 1.005 123 S CB -0.333 62.361 63.200 -0.844 0.000 0.867 123 S HN 0.492 nan 8.310 nan 0.000 0.449 124 A N 1.569 123.873 122.820 -0.859 0.000 1.902 124 A HA 0.128 4.449 4.320 0.000 0.000 0.217 124 A C 2.347 179.813 177.584 -0.198 0.000 1.181 124 A CA 1.686 53.322 52.037 -0.668 0.000 0.623 124 A CB -1.062 17.775 19.000 -0.271 0.000 0.818 124 A HN 0.508 nan 8.150 nan 0.000 0.443 125 A N -0.103 122.656 122.820 -0.102 0.000 1.902 125 A HA 0.175 4.495 4.320 0.000 0.000 0.217 125 A C 2.520 180.141 177.584 0.061 0.000 1.181 125 A CA 2.085 54.153 52.037 0.051 0.000 0.623 125 A CB -1.055 17.932 19.000 -0.022 0.000 0.818 125 A HN 1.031 nan 8.150 nan 0.000 0.443 126 A N -0.282 122.512 122.820 -0.044 0.000 1.877 126 A HA -0.058 4.262 4.320 0.000 0.000 0.216 126 A C 2.208 179.787 177.584 -0.007 0.000 1.186 126 A CA 1.623 53.651 52.037 -0.016 0.000 0.620 126 A CB -0.611 18.356 19.000 -0.055 0.000 0.822 126 A HN 0.468 nan 8.150 nan 0.000 0.443 127 L N -1.390 119.779 121.223 -0.091 0.000 2.095 127 L HA -0.154 4.186 4.340 0.000 0.000 0.204 127 L C 2.782 179.636 176.870 -0.026 0.000 1.080 127 L CA 1.366 56.174 54.840 -0.053 0.000 0.759 127 L CB -0.439 41.564 42.059 -0.093 0.000 0.914 127 L HN 0.464 nan 8.230 nan 0.000 0.439 128 Q N -1.702 118.065 119.800 -0.055 0.000 2.376 128 Q HA -0.025 4.315 4.340 0.000 0.000 0.206 128 Q C 1.011 176.783 176.000 -0.380 0.000 0.921 128 Q CA 0.831 56.529 55.803 -0.175 0.000 0.911 128 Q CB 0.437 29.062 28.738 -0.189 0.000 1.032 128 Q HN 0.501 nan 8.270 nan 0.000 0.510 129 Y N -1.336 118.986 120.300 0.038 0.000 2.500 129 Y HA 0.244 4.795 4.550 0.000 0.000 0.246 129 Y C 0.737 176.736 175.900 0.165 0.000 1.146 129 Y CA -0.232 57.919 58.100 0.085 0.000 1.230 129 Y CB 1.214 39.700 38.460 0.042 0.000 1.214 129 Y HN -0.182 nan 8.280 nan 0.000 0.526 130 S N 1.513 117.344 115.700 0.220 0.000 3.641 130 S HA -0.214 4.256 4.470 0.000 0.000 0.346 130 S C -0.205 174.576 174.600 0.302 0.000 1.074 130 S CA 0.575 58.901 58.200 0.211 0.000 1.026 130 S CB -1.266 62.032 63.200 0.163 0.000 0.908 130 S HN 0.567 nan 8.310 nan 0.000 0.479 131 D N 0.799 121.328 120.400 0.215 0.000 2.382 131 D HA 0.133 4.774 4.640 0.000 0.000 0.259 131 D C 1.205 177.573 176.300 0.113 0.000 1.224 131 D CA -0.139 53.940 54.000 0.132 0.000 0.894 131 D CB 0.398 41.220 40.800 0.036 0.000 1.127 131 D HN 0.357 nan 8.370 nan 0.000 0.487 132 N N 2.081 120.864 118.700 0.137 0.000 2.300 132 N HA -0.091 4.649 4.740 0.000 0.000 0.179 132 N C 1.523 177.067 175.510 0.056 0.000 1.016 132 N CA 0.739 53.851 53.050 0.104 0.000 0.876 132 N CB -0.012 38.551 38.487 0.128 0.000 0.979 132 N HN 0.419 nan 8.380 nan 0.000 0.432 133 T N 0.836 115.411 114.554 0.035 0.000 2.777 133 T HA -0.038 4.312 4.350 0.000 0.000 0.266 133 T C 1.972 176.677 174.700 0.009 0.000 1.040 133 T CA 1.293 63.403 62.100 0.016 0.000 1.141 133 T CB -0.298 68.570 68.868 0.001 0.000 0.868 133 T HN 0.299 nan 8.240 nan 0.000 0.444 134 A N 1.616 124.439 122.820 0.004 0.000 1.908 134 A HA -0.133 4.187 4.320 0.000 0.000 0.218 134 A C 2.255 179.834 177.584 -0.009 0.000 1.181 134 A CA 2.067 54.097 52.037 -0.012 0.000 0.627 134 A CB -0.727 18.259 19.000 -0.024 0.000 0.818 134 A HN 0.434 nan 8.150 nan 0.000 0.445 135 M N 0.624 120.230 119.600 0.011 0.000 2.108 135 M HA -0.155 4.325 4.480 0.000 0.000 0.261 135 M C 1.385 177.697 176.300 0.020 0.000 1.066 135 M CA 2.075 57.387 55.300 0.019 0.000 1.107 135 M CB -0.878 31.747 32.600 0.042 0.000 1.356 135 M HN 0.390 nan 8.290 nan 0.000 0.406 136 N N 0.237 118.950 118.700 0.022 0.000 2.205 136 N HA -0.139 4.601 4.740 0.000 0.000 0.186 136 N C 1.496 177.013 175.510 0.011 0.000 1.015 136 N CA 1.138 54.200 53.050 0.020 0.000 0.862 136 N CB -0.327 38.172 38.487 0.020 0.000 0.986 136 N HN 0.359 nan 8.380 nan 0.000 0.429 137 K N 0.855 121.257 120.400 0.002 0.000 2.097 137 K HA 0.053 4.374 4.320 0.000 0.000 0.205 137 K C 2.137 178.732 176.600 -0.008 0.000 1.050 137 K CA 0.403 56.687 56.287 -0.005 0.000 0.938 137 K CB -0.555 31.937 32.500 -0.014 0.000 0.718 137 K HN 0.270 nan 8.250 nan 0.000 0.442 138 L N 0.469 121.685 121.223 -0.012 0.000 2.046 138 L HA -0.133 4.207 4.340 0.000 0.000 0.208 138 L C 2.439 179.309 176.870 -0.001 0.000 1.077 138 L CA 1.080 55.910 54.840 -0.016 0.000 0.747 138 L CB -0.539 41.505 42.059 -0.025 0.000 0.896 138 L HN 0.045 nan 8.230 nan 0.000 0.432 139 I N 0.164 120.744 120.570 0.016 0.000 2.208 139 I HA -0.298 3.873 4.170 0.000 0.000 0.245 139 I C 2.838 178.969 176.117 0.024 0.000 1.097 139 I CA 1.255 62.574 61.300 0.031 0.000 1.363 139 I CB -0.476 37.549 38.000 0.042 0.000 1.051 139 I HN 0.211 nan 8.210 nan 0.000 0.413 140 A N 0.216 123.046 122.820 0.016 0.000 1.933 140 A HA -0.288 4.032 4.320 0.000 0.000 0.218 140 A C 2.236 179.826 177.584 0.010 0.000 1.175 140 A CA 1.916 53.961 52.037 0.014 0.000 0.628 140 A CB -0.632 18.374 19.000 0.010 0.000 0.814 140 A HN 0.446 nan 8.150 nan 0.000 0.444 141 Q N -0.038 119.764 119.800 0.003 0.000 2.291 141 Q HA -0.019 4.321 4.340 0.000 0.000 0.206 141 Q C 1.347 177.346 176.000 -0.001 0.000 0.976 141 Q CA 1.479 57.281 55.803 -0.002 0.000 0.875 141 Q CB -0.519 28.212 28.738 -0.011 0.000 0.927 141 Q HN 0.649 nan 8.270 nan 0.000 0.450 142 L N -1.587 119.639 121.223 0.004 0.000 2.607 142 L HA 0.360 4.700 4.340 0.000 0.000 0.228 142 L C 1.065 177.952 176.870 0.029 0.000 1.123 142 L CA 0.295 55.142 54.840 0.011 0.000 0.890 142 L CB 0.138 42.203 42.059 0.011 0.000 1.103 142 L HN 0.397 nan 8.230 nan 0.000 0.468 143 G N -0.158 108.658 108.800 0.026 0.000 2.132 143 G HA2 -0.000 3.960 3.960 0.000 0.000 0.234 143 G HA3 -0.000 3.960 3.960 0.000 0.000 0.234 143 G C 0.525 175.446 174.900 0.035 0.000 0.989 143 G CA -0.049 45.069 45.100 0.029 0.000 0.676 143 G HN 0.852 nan 8.290 nan 0.000 0.522 144 G N -1.751 107.072 108.800 0.038 0.000 2.541 144 G HA2 0.292 4.252 3.960 0.000 0.000 0.686 144 G HA3 0.292 4.252 3.960 0.000 0.000 0.686 144 G C -1.114 173.822 174.900 0.060 0.000 1.286 144 G CA 0.144 45.269 45.100 0.042 0.000 0.894 144 G HN 0.463 nan 8.290 nan 0.000 0.575 145 P HA -0.064 nan 4.420 nan 0.000 0.216 145 P C 2.071 179.437 177.300 0.111 0.000 1.150 145 P CA 2.429 65.579 63.100 0.084 0.000 0.843 145 P CB -0.120 31.613 31.700 0.056 0.000 0.787 146 G N -0.678 108.174 108.800 0.086 0.000 2.448 146 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 146 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 146 G C 1.725 176.691 174.900 0.110 0.000 1.127 146 G CA 0.832 45.988 45.100 0.095 0.000 0.766 146 G HN 0.378 nan 8.290 nan 0.000 0.552 147 G N 0.372 109.231 108.800 0.099 0.000 2.422 147 G HA2 -0.076 3.884 3.960 0.000 0.000 0.218 147 G HA3 -0.076 3.884 3.960 0.000 0.000 0.218 147 G C 1.700 176.682 174.900 0.138 0.000 1.140 147 G CA 1.105 46.265 45.100 0.100 0.000 0.775 147 G HN 0.320 nan 8.290 nan 0.000 0.545 148 V N 0.999 121.010 119.914 0.162 0.000 2.379 148 V HA -0.147 3.973 4.120 0.000 0.000 0.245 148 V C 3.095 179.344 176.094 0.260 0.000 1.044 148 V CA 2.235 64.660 62.300 0.208 0.000 1.036 148 V CB -1.016 30.962 31.823 0.259 0.000 0.664 148 V HN 0.346 nan 8.190 nan 0.000 0.453 149 T N 0.769 115.522 114.554 0.332 0.000 2.720 149 T HA -0.179 4.171 4.350 0.000 0.000 0.268 149 T C 2.105 176.913 174.700 0.181 0.000 1.037 149 T CA 1.671 63.980 62.100 0.348 0.000 1.144 149 T CB -0.468 68.565 68.868 0.276 0.000 0.864 149 T HN 0.567 nan 8.240 nan 0.000 0.444 150 A N 1.163 124.073 122.820 0.150 0.000 1.908 150 A HA -0.069 4.252 4.320 0.000 0.000 0.218 150 A C 2.013 179.659 177.584 0.102 0.000 1.181 150 A CA 1.501 53.603 52.037 0.109 0.000 0.627 150 A CB -0.988 18.075 19.000 0.104 0.000 0.818 150 A HN 0.495 nan 8.150 nan 0.000 0.445 151 F N 1.077 121.023 119.950 -0.008 0.000 2.134 151 F HA -0.053 4.474 4.527 0.000 0.000 0.299 151 F C 2.494 178.245 175.800 -0.081 0.000 1.097 151 F CA 1.060 59.036 58.000 -0.041 0.000 1.264 151 F CB -0.589 38.380 39.000 -0.052 0.000 1.001 151 F HN 0.255 nan 8.300 nan 0.000 0.479 152 A N 1.178 123.857 122.820 -0.236 0.000 1.892 152 A HA -0.227 4.093 4.320 0.000 0.000 0.218 152 A C 2.349 179.783 177.584 -0.251 0.000 1.188 152 A CA 1.836 53.653 52.037 -0.366 0.000 0.631 152 A CB -0.701 18.095 19.000 -0.340 0.000 0.822 152 A HN 0.367 nan 8.150 nan 0.000 0.447 153 R N -0.464 119.968 120.500 -0.112 0.000 2.096 153 R HA -0.076 4.265 4.340 0.000 0.000 0.235 153 R C 2.358 178.587 176.300 -0.119 0.000 1.127 153 R CA 1.404 57.461 56.100 -0.071 0.000 0.968 153 R CB -1.271 29.024 30.300 -0.008 0.000 0.861 153 R HN 0.550 nan 8.270 nan 0.000 0.440 154 A N 1.674 124.396 122.820 -0.164 0.000 2.019 154 A HA -0.090 4.230 4.320 0.000 0.000 0.219 154 A C 2.010 179.459 177.584 -0.224 0.000 1.164 154 A CA 1.252 53.196 52.037 -0.156 0.000 0.644 154 A CB -0.509 18.427 19.000 -0.107 0.000 0.805 154 A HN 0.465 nan 8.150 nan 0.000 0.449 155 I N -5.314 115.033 120.570 -0.372 0.000 3.904 155 I HA 0.531 4.701 4.170 0.000 0.000 0.333 155 I C 1.016 177.020 176.117 -0.189 0.000 1.361 155 I CA 0.513 61.623 61.300 -0.317 0.000 1.116 155 I CB 0.010 37.717 38.000 -0.488 0.000 1.028 155 I HN 0.287 nan 8.210 nan 0.000 0.398 156 G N 1.391 110.104 108.800 -0.145 0.000 2.157 156 G HA2 -0.260 3.700 3.960 0.000 0.000 0.239 156 G HA3 -0.260 3.700 3.960 0.000 0.000 0.239 156 G C -0.232 174.632 174.900 -0.060 0.000 0.982 156 G CA 0.200 45.252 45.100 -0.081 0.000 0.650 156 G HN 0.556 nan 8.290 nan 0.000 0.527 157 D N 0.741 121.094 120.400 -0.079 0.000 2.380 157 D HA 0.408 5.048 4.640 0.000 0.000 0.230 157 D C 1.231 177.543 176.300 0.020 0.000 1.154 157 D CA -0.329 53.657 54.000 -0.023 0.000 0.859 157 D CB 0.530 41.306 40.800 -0.042 0.000 1.045 157 D HN 0.487 nan 8.370 nan 0.000 0.495 158 E N 1.359 121.580 120.200 0.036 0.000 2.478 158 E HA 0.006 4.357 4.350 0.000 0.000 0.194 158 E C 0.884 177.529 176.600 0.076 0.000 1.045 158 E CA 0.396 56.823 56.400 0.046 0.000 0.868 158 E CB 0.659 30.376 29.700 0.028 0.000 0.885 158 E HN 0.404 nan 8.360 nan 0.000 0.505 159 T N 0.449 115.068 114.554 0.108 0.000 3.045 159 T HA 0.029 4.379 4.350 0.000 0.000 0.239 159 T C 0.372 175.165 174.700 0.156 0.000 1.008 159 T CA -0.334 61.834 62.100 0.113 0.000 1.143 159 T CB -0.135 68.799 68.868 0.109 0.000 0.894 159 T HN 0.085 nan 8.240 nan 0.000 0.451 160 F N 5.228 125.206 119.950 0.047 0.000 2.623 160 F HA 0.128 4.655 4.527 0.000 0.000 0.386 160 F C 0.589 176.417 175.800 0.047 0.000 1.068 160 F CA -0.374 57.661 58.000 0.059 0.000 1.265 160 F CB 0.363 39.401 39.000 0.064 0.000 1.026 160 F HN 0.065 nan 8.300 nan 0.000 0.568 161 R N 6.183 126.428 120.500 -0.425 0.000 2.533 161 R HA 0.656 4.997 4.340 0.000 0.000 0.288 161 R C -2.345 173.638 176.300 -0.528 0.000 1.039 161 R CA -1.210 54.724 56.100 -0.276 0.000 0.909 161 R CB 1.416 31.654 30.300 -0.102 0.000 1.195 161 R HN 0.644 nan 8.270 nan 0.000 0.438 162 L N 2.776 123.839 121.223 -0.265 0.000 2.305 162 L HA 0.392 4.733 4.340 0.000 0.000 0.284 162 L C -0.215 176.639 176.870 -0.026 0.000 1.013 162 L CA 0.143 54.897 54.840 -0.143 0.000 0.819 162 L CB 1.616 43.719 42.059 0.073 0.000 1.227 162 L HN 0.807 nan 8.230 nan 0.000 0.417 163 D N 3.508 123.882 120.400 -0.045 0.000 2.455 163 D HA 0.177 4.817 4.640 0.000 0.000 0.228 163 D C 0.254 176.552 176.300 -0.004 0.000 1.070 163 D CA 0.259 54.248 54.000 -0.018 0.000 0.881 163 D CB 1.047 41.826 40.800 -0.035 0.000 1.087 163 D HN 0.434 nan 8.370 nan 0.000 0.498 164 R N 0.376 120.873 120.500 -0.006 0.000 2.867 164 R HA 0.385 4.725 4.340 0.000 0.000 0.268 164 R C -0.034 176.275 176.300 0.015 0.000 1.014 164 R CA -0.542 55.560 56.100 0.004 0.000 0.946 164 R CB 1.895 32.192 30.300 -0.004 0.000 1.208 164 R HN -0.065 nan 8.270 nan 0.000 0.477 165 T N -1.670 112.895 114.554 0.019 0.000 2.810 165 T HA 0.283 4.633 4.350 0.000 0.000 0.277 165 T C 0.128 174.843 174.700 0.024 0.000 0.973 165 T CA -0.949 61.166 62.100 0.025 0.000 0.949 165 T CB 0.737 69.619 68.868 0.024 0.000 1.075 165 T HN 0.245 nan 8.240 nan 0.000 0.537 166 E N 2.066 122.284 120.200 0.030 0.000 2.354 166 E HA 0.192 4.542 4.350 0.000 0.000 0.269 166 E C -1.562 175.056 176.600 0.030 0.000 1.036 166 E CA -2.047 54.373 56.400 0.034 0.000 0.876 166 E CB 1.084 30.811 29.700 0.045 0.000 1.009 166 E HN 0.518 nan 8.360 nan 0.000 0.416 167 P HA -0.004 nan 4.420 nan 0.000 0.261 167 P C 0.994 178.307 177.300 0.022 0.000 1.268 167 P CA 0.512 63.631 63.100 0.031 0.000 0.833 167 P CB 0.173 31.894 31.700 0.035 0.000 1.231 168 T N -1.165 113.399 114.554 0.017 0.000 3.035 168 T HA -0.113 4.238 4.350 0.000 0.000 0.268 168 T C 1.702 176.405 174.700 0.005 0.000 1.109 168 T CA 0.769 62.876 62.100 0.012 0.000 1.119 168 T CB -1.302 67.572 68.868 0.009 0.000 0.900 168 T HN 0.077 nan 8.240 nan 0.000 0.503 169 L N -0.046 121.179 121.223 0.003 0.000 2.549 169 L HA 0.239 4.580 4.340 0.000 0.000 0.230 169 L C 1.341 178.203 176.870 -0.014 0.000 1.162 169 L CA 1.196 56.030 54.840 -0.011 0.000 0.834 169 L CB -1.048 41.005 42.059 -0.009 0.000 0.947 169 L HN 0.094 nan 8.230 nan 0.000 0.452 170 N N -0.070 118.631 118.700 0.001 0.000 2.268 170 N HA 0.003 4.743 4.740 0.000 0.000 0.204 170 N C 1.449 176.973 175.510 0.024 0.000 1.124 170 N CA 0.915 53.967 53.050 0.004 0.000 0.838 170 N CB 0.069 38.561 38.487 0.008 0.000 0.994 170 N HN 0.656 nan 8.380 nan 0.000 0.489 171 T N -1.274 113.296 114.554 0.026 0.000 2.833 171 T HA -0.058 4.292 4.350 0.000 0.000 0.269 171 T C 1.310 176.077 174.700 0.111 0.000 1.054 171 T CA 1.010 63.149 62.100 0.064 0.000 1.135 171 T CB -0.234 68.663 68.868 0.047 0.000 0.869 171 T HN 0.231 nan 8.240 nan 0.000 0.466 172 A N 0.753 123.590 122.820 0.029 0.000 2.822 172 A HA -0.129 4.191 4.320 0.000 0.000 0.287 172 A C 0.348 177.834 177.584 -0.164 0.000 1.479 172 A CA 0.668 52.696 52.037 -0.014 0.000 0.779 172 A CB -2.756 16.279 19.000 0.059 0.000 1.022 172 A HN 0.749 nan 8.150 nan 0.000 0.532 173 I N 0.549 120.994 120.570 -0.209 0.000 2.533 173 I HA 0.196 4.366 4.170 0.000 0.000 0.284 173 I C -1.703 174.133 176.117 -0.469 0.000 1.109 173 I CA -1.775 59.255 61.300 -0.451 0.000 1.412 173 I CB 0.500 38.388 38.000 -0.186 0.000 1.396 173 I HN 0.113 nan 8.210 nan 0.000 0.543 174 P HA 0.019 nan 4.420 nan 0.000 0.262 174 P C 0.851 177.990 177.300 -0.268 0.000 1.182 174 P CA 0.698 63.553 63.100 -0.407 0.000 0.761 174 P CB 0.608 32.076 31.700 -0.386 0.000 0.795 175 G N 2.042 110.707 108.800 -0.224 0.000 2.234 175 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 175 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 175 G C 0.222 175.037 174.900 -0.142 0.000 0.987 175 G CA 0.073 45.073 45.100 -0.167 0.000 0.625 175 G HN 0.642 nan 8.290 nan 0.000 0.532 176 D N 1.531 121.839 120.400 -0.152 0.000 2.343 176 D HA 0.398 5.038 4.640 0.000 0.000 0.255 176 D C -0.114 176.118 176.300 -0.112 0.000 1.187 176 D CA -1.506 52.423 54.000 -0.118 0.000 0.875 176 D CB 1.405 42.135 40.800 -0.117 0.000 1.136 176 D HN 0.212 nan 8.370 nan 0.000 0.469 177 P HA -0.012 nan 4.420 nan 0.000 0.236 177 P C 0.089 177.337 177.300 -0.088 0.000 1.177 177 P CA 0.121 63.170 63.100 -0.085 0.000 0.773 177 P CB 0.396 32.056 31.700 -0.066 0.000 0.878 178 R N 1.837 122.287 120.500 -0.083 0.000 2.570 178 R HA 0.022 4.362 4.340 0.000 0.000 0.277 178 R C 0.224 176.459 176.300 -0.109 0.000 1.039 178 R CA 0.240 56.290 56.100 -0.084 0.000 1.065 178 R CB -0.402 29.860 30.300 -0.063 0.000 0.964 178 R HN 0.134 nan 8.270 nan 0.000 0.428 179 D N 0.459 120.773 120.400 -0.143 0.000 2.746 179 D HA -0.150 4.490 4.640 0.000 0.000 0.236 179 D C -0.243 175.936 176.300 -0.201 0.000 1.129 179 D CA 1.695 55.582 54.000 -0.188 0.000 0.691 179 D CB -1.059 39.669 40.800 -0.121 0.000 1.077 179 D HN 0.742 nan 8.370 nan 0.000 0.432 180 T N -3.787 110.645 114.554 -0.204 0.000 2.930 180 T HA 0.755 5.106 4.350 0.000 0.000 0.290 180 T C 0.025 174.654 174.700 -0.119 0.000 1.052 180 T CA -0.461 61.556 62.100 -0.139 0.000 1.017 180 T CB 3.555 72.371 68.868 -0.088 0.000 1.137 180 T HN 0.047 nan 8.240 nan 0.000 0.511 181 T N -0.032 114.540 114.554 0.030 0.000 2.671 181 T HA 0.716 5.067 4.350 0.000 0.000 0.300 181 T C -0.945 173.912 174.700 0.261 0.000 1.238 181 T CA -0.227 61.958 62.100 0.141 0.000 1.020 181 T CB 1.361 70.366 68.868 0.227 0.000 1.503 181 T HN 1.220 nan 8.240 nan 0.000 0.497 182 T N 0.253 114.958 114.554 0.251 0.000 2.925 182 T HA 0.575 4.926 4.350 0.000 0.000 0.285 182 T C -2.120 172.715 174.700 0.225 0.000 1.021 182 T CA -1.734 60.533 62.100 0.279 0.000 1.042 182 T CB 1.292 70.264 68.868 0.172 0.000 1.037 182 T HN 0.271 nan 8.240 nan 0.000 0.481 183 P HA -0.097 nan 4.420 nan 0.000 0.215 183 P C 1.705 178.984 177.300 -0.035 0.000 1.153 183 P CA 0.833 63.886 63.100 -0.079 0.000 0.853 183 P CB 0.072 31.701 31.700 -0.118 0.000 0.788 184 R N -0.078 120.435 120.500 0.021 0.000 2.083 184 R HA -0.157 4.183 4.340 0.000 0.000 0.237 184 R C 2.066 178.379 176.300 0.022 0.000 1.137 184 R CA 1.990 58.099 56.100 0.015 0.000 0.951 184 R CB -0.941 29.376 30.300 0.027 0.000 0.851 184 R HN 0.082 nan 8.270 nan 0.000 0.434 185 A N 0.634 123.487 122.820 0.056 0.000 1.898 185 A HA -0.191 4.130 4.320 0.000 0.000 0.216 185 A C 2.071 179.697 177.584 0.070 0.000 1.181 185 A CA 1.524 53.602 52.037 0.068 0.000 0.620 185 A CB -0.440 18.624 19.000 0.106 0.000 0.819 185 A HN 0.414 nan 8.150 nan 0.000 0.442 186 M N 0.062 119.713 119.600 0.085 0.000 2.175 186 M HA 0.061 4.541 4.480 0.000 0.000 0.264 186 M C 2.112 178.417 176.300 0.008 0.000 1.063 186 M CA 1.450 56.800 55.300 0.083 0.000 1.119 186 M CB -0.595 32.072 32.600 0.111 0.000 1.377 186 M HN 0.374 nan 8.290 nan 0.000 0.415 187 A N -0.211 122.588 122.820 -0.035 0.000 1.902 187 A HA -0.204 4.117 4.320 0.000 0.000 0.217 187 A C 2.023 179.586 177.584 -0.036 0.000 1.181 187 A CA 1.733 53.738 52.037 -0.053 0.000 0.623 187 A CB -0.755 18.204 19.000 -0.068 0.000 0.818 187 A HN 0.683 nan 8.150 nan 0.000 0.443 188 Q N -0.833 118.954 119.800 -0.022 0.000 2.119 188 Q HA -0.125 4.216 4.340 0.000 0.000 0.201 188 Q C 2.092 178.078 176.000 -0.023 0.000 0.972 188 Q CA 1.792 57.581 55.803 -0.023 0.000 0.847 188 Q CB -0.710 28.019 28.738 -0.015 0.000 0.903 188 Q HN 0.615 nan 8.270 nan 0.000 0.433 189 T N 2.060 116.607 114.554 -0.012 0.000 2.708 189 T HA -0.117 4.233 4.350 0.000 0.000 0.266 189 T C 1.859 176.555 174.700 -0.007 0.000 1.037 189 T CA 0.922 63.011 62.100 -0.019 0.000 1.146 189 T CB -0.258 68.603 68.868 -0.012 0.000 0.865 189 T HN 0.088 nan 8.240 nan 0.000 0.435 190 L N 1.546 122.770 121.223 0.002 0.000 2.083 190 L HA 0.009 4.349 4.340 0.000 0.000 0.209 190 L C 2.515 179.374 176.870 -0.019 0.000 1.083 190 L CA 1.641 56.484 54.840 0.005 0.000 0.752 190 L CB -0.545 41.513 42.059 -0.001 0.000 0.899 190 L HN 0.042 nan 8.230 nan 0.000 0.433 191 R N -0.748 119.727 120.500 -0.042 0.000 2.073 191 R HA -0.161 4.180 4.340 0.000 0.000 0.234 191 R C 2.066 178.336 176.300 -0.050 0.000 1.134 191 R CA 1.658 57.721 56.100 -0.061 0.000 0.952 191 R CB -0.363 29.895 30.300 -0.069 0.000 0.850 191 R HN 0.496 nan 8.270 nan 0.000 0.433 192 Q N 0.584 120.361 119.800 -0.038 0.000 2.124 192 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 192 Q C 2.339 178.331 176.000 -0.014 0.000 0.977 192 Q CA 1.218 57.001 55.803 -0.034 0.000 0.850 192 Q CB -0.231 28.488 28.738 -0.033 0.000 0.901 192 Q HN 0.416 nan 8.270 nan 0.000 0.429 193 L N 0.227 121.458 121.223 0.012 0.000 2.072 193 L HA -0.133 4.207 4.340 0.000 0.000 0.205 193 L C 2.457 179.355 176.870 0.048 0.000 1.079 193 L CA 1.748 56.621 54.840 0.055 0.000 0.752 193 L CB -0.519 41.594 42.059 0.089 0.000 0.906 193 L HN 0.329 nan 8.230 nan 0.000 0.436 194 T N -4.133 110.439 114.554 0.029 0.000 3.023 194 T HA 0.149 4.499 4.350 0.000 0.000 0.249 194 T C 1.542 176.262 174.700 0.034 0.000 1.050 194 T CA 0.150 62.281 62.100 0.051 0.000 1.088 194 T CB 0.155 69.061 68.868 0.062 0.000 0.946 194 T HN 0.174 nan 8.240 nan 0.000 0.480 195 L N -0.039 121.169 121.223 -0.026 0.000 2.717 195 L HA 0.505 4.846 4.340 0.000 0.000 0.239 195 L C 1.684 178.467 176.870 -0.144 0.000 1.086 195 L CA -0.068 54.739 54.840 -0.054 0.000 0.897 195 L CB 0.201 42.213 42.059 -0.078 0.000 1.214 195 L HN 0.400 nan 8.230 nan 0.000 0.508 196 G N -1.463 107.241 108.800 -0.160 0.000 2.782 196 G HA2 0.207 4.167 3.960 0.000 0.000 0.201 196 G HA3 0.207 4.167 3.960 0.000 0.000 0.201 196 G C -0.444 174.257 174.900 -0.332 0.000 1.374 196 G CA -0.284 44.648 45.100 -0.280 0.000 1.039 196 G HN 0.249 nan 8.290 nan 0.000 0.576 197 H N -0.542 118.534 119.070 0.011 0.000 2.512 197 H HA 0.404 4.961 4.556 0.000 0.000 0.276 197 H C 1.836 177.175 175.328 0.018 0.000 1.126 197 H CA 0.151 56.208 56.048 0.015 0.000 1.060 197 H CB 0.999 30.765 29.762 0.008 0.000 1.646 197 H HN 0.418 nan 8.280 nan 0.000 0.571 198 A N 0.513 123.389 122.820 0.092 0.000 1.969 198 A HA 0.012 4.332 4.320 0.000 0.000 0.218 198 A C 0.754 178.412 177.584 0.123 0.000 1.169 198 A CA 0.878 52.960 52.037 0.074 0.000 0.635 198 A CB 0.011 19.031 19.000 0.033 0.000 0.810 198 A HN 0.278 nan 8.150 nan 0.000 0.445 199 L N -1.734 119.563 121.223 0.124 0.000 2.322 199 L HA 0.584 4.925 4.340 0.000 0.000 0.269 199 L C 0.965 177.896 176.870 0.101 0.000 1.012 199 L CA -0.959 53.953 54.840 0.120 0.000 0.815 199 L CB 1.438 43.560 42.059 0.106 0.000 1.295 199 L HN 0.244 nan 8.230 nan 0.000 0.438 200 G N -0.094 108.752 108.800 0.078 0.000 2.664 200 G HA2 0.020 3.980 3.960 0.000 0.000 0.242 200 G HA3 0.020 3.980 3.960 0.000 0.000 0.242 200 G C 0.642 175.574 174.900 0.053 0.000 1.225 200 G CA -0.072 45.065 45.100 0.062 0.000 0.849 200 G HN 0.793 nan 8.290 nan 0.000 0.581 201 E N -0.015 120.216 120.200 0.051 0.000 2.058 201 E HA -0.140 4.210 4.350 0.000 0.000 0.194 201 E C 2.550 179.151 176.600 0.001 0.000 0.997 201 E CA 2.200 58.623 56.400 0.038 0.000 0.801 201 E CB -0.631 29.093 29.700 0.039 0.000 0.746 201 E HN 0.431 nan 8.360 nan 0.000 0.450 202 T N 0.487 115.034 114.554 -0.012 0.000 2.746 202 T HA -0.166 4.184 4.350 0.000 0.000 0.267 202 T C 1.717 176.376 174.700 -0.068 0.000 1.039 202 T CA 1.641 63.715 62.100 -0.043 0.000 1.142 202 T CB -0.248 68.596 68.868 -0.039 0.000 0.866 202 T HN 0.191 nan 8.240 nan 0.000 0.444 203 Q N 0.510 120.286 119.800 -0.041 0.000 2.083 203 Q HA 0.090 4.430 4.340 0.000 0.000 0.198 203 Q C 2.355 178.328 176.000 -0.045 0.000 0.969 203 Q CA 1.007 56.779 55.803 -0.050 0.000 0.838 203 Q CB -0.260 28.477 28.738 -0.002 0.000 0.900 203 Q HN 0.357 nan 8.270 nan 0.000 0.436 204 R N 0.198 120.694 120.500 -0.007 0.000 2.083 204 R HA -0.147 4.193 4.340 0.000 0.000 0.237 204 R C 1.993 178.281 176.300 -0.020 0.000 1.137 204 R CA 1.514 57.620 56.100 0.010 0.000 0.951 204 R CB -0.351 29.964 30.300 0.025 0.000 0.851 204 R HN 0.302 nan 8.270 nan 0.000 0.434 205 A N 0.581 123.371 122.820 -0.050 0.000 1.933 205 A HA -0.238 4.082 4.320 0.000 0.000 0.218 205 A C 2.059 179.546 177.584 -0.162 0.000 1.175 205 A CA 1.637 53.626 52.037 -0.081 0.000 0.628 205 A CB -0.543 18.408 19.000 -0.082 0.000 0.814 205 A HN 0.462 nan 8.150 nan 0.000 0.444 206 Q N -0.574 119.075 119.800 -0.252 0.000 2.084 206 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 206 Q C 1.852 177.526 176.000 -0.544 0.000 0.978 206 Q CA 1.760 57.246 55.803 -0.528 0.000 0.844 206 Q CB -0.526 27.812 28.738 -0.665 0.000 0.898 206 Q HN 0.510 nan 8.270 nan 0.000 0.426 207 L N -0.604 120.495 121.223 -0.207 0.000 2.017 207 L HA -0.110 4.230 4.340 0.000 0.000 0.208 207 L C 2.105 179.047 176.870 0.119 0.000 1.073 207 L CA 1.574 56.462 54.840 0.080 0.000 0.745 207 L CB -0.758 41.381 42.059 0.134 0.000 0.894 207 L HN 0.163 nan 8.230 nan 0.000 0.432 208 V N -0.711 119.240 119.914 0.062 0.000 2.343 208 V HA -0.304 3.816 4.120 0.000 0.000 0.247 208 V C 2.486 178.623 176.094 0.071 0.000 1.051 208 V CA 2.194 64.564 62.300 0.118 0.000 1.036 208 V CB -1.019 30.880 31.823 0.125 0.000 0.654 208 V HN 0.553 nan 8.190 nan 0.000 0.451 209 T N -1.195 113.335 114.554 -0.041 0.000 2.684 209 T HA -0.235 4.115 4.350 0.000 0.000 0.267 209 T C 1.578 176.329 174.700 0.086 0.000 1.036 209 T CA 1.817 63.883 62.100 -0.056 0.000 1.148 209 T CB -0.332 68.425 68.868 -0.186 0.000 0.863 209 T HN 0.506 nan 8.240 nan 0.000 0.436 210 W N 1.311 122.632 121.300 0.035 0.000 2.355 210 W HA 0.085 4.745 4.660 0.000 0.000 0.309 210 W C 2.164 178.707 176.519 0.040 0.000 1.206 210 W CA 0.287 57.654 57.345 0.037 0.000 1.284 210 W CB -1.354 28.132 29.460 0.042 0.000 1.145 210 W HN 0.286 nan 8.180 nan 0.000 0.502 211 L N 0.192 121.592 121.223 0.295 0.000 2.046 211 L HA -0.216 4.125 4.340 0.000 0.000 0.208 211 L C 2.342 179.310 176.870 0.164 0.000 1.077 211 L CA 1.434 56.395 54.840 0.203 0.000 0.747 211 L CB -0.840 41.340 42.059 0.201 0.000 0.896 211 L HN -0.094 nan 8.230 nan 0.000 0.432 212 K N -0.126 120.368 120.400 0.157 0.000 2.283 212 K HA -0.056 4.264 4.320 0.000 0.000 0.202 212 K C 1.747 178.397 176.600 0.082 0.000 1.048 212 K CA 1.007 57.364 56.287 0.116 0.000 0.948 212 K CB -0.214 32.319 32.500 0.055 0.000 0.742 212 K HN 0.372 nan 8.250 nan 0.000 0.458 213 G N 1.116 109.973 108.800 0.096 0.000 3.233 213 G HA2 -0.096 3.864 3.960 0.000 0.000 0.227 213 G HA3 -0.096 3.864 3.960 0.000 0.000 0.227 213 G C 0.116 175.023 174.900 0.012 0.000 1.175 213 G CA -0.425 44.715 45.100 0.067 0.000 0.781 213 G HN 0.153 nan 8.290 nan 0.000 0.542 214 N N 0.986 119.697 118.700 0.017 0.000 2.356 214 N HA 0.017 4.757 4.740 0.000 0.000 0.252 214 N C 1.732 177.184 175.510 -0.096 0.000 1.241 214 N CA 1.006 54.029 53.050 -0.046 0.000 0.861 214 N CB 1.088 39.578 38.487 0.006 0.000 1.075 214 N HN 0.058 nan 8.380 nan 0.000 0.461 215 T N -1.827 112.603 114.554 -0.207 0.000 3.044 215 T HA -0.014 4.336 4.350 0.000 0.000 0.250 215 T C 1.289 175.940 174.700 -0.081 0.000 1.081 215 T CA 0.869 62.861 62.100 -0.179 0.000 1.040 215 T CB -0.450 68.219 68.868 -0.333 0.000 0.962 215 T HN 0.566 nan 8.240 nan 0.000 0.506 216 T N -2.273 112.247 114.554 -0.058 0.000 3.069 216 T HA 0.397 4.747 4.350 0.000 0.000 0.252 216 T C 1.802 176.503 174.700 0.001 0.000 1.053 216 T CA 0.323 62.416 62.100 -0.012 0.000 0.964 216 T CB 0.047 68.916 68.868 0.003 0.000 1.005 216 T HN 0.359 nan 8.240 nan 0.000 0.532 217 G N 0.315 109.117 108.800 0.002 0.000 3.126 217 G HA2 0.460 4.420 3.960 0.000 0.000 0.224 217 G HA3 0.460 4.420 3.960 0.000 0.000 0.224 217 G C 1.481 176.388 174.900 0.012 0.000 1.142 217 G CA 0.264 45.373 45.100 0.014 0.000 0.759 217 G HN 0.579 nan 8.290 nan 0.000 0.550 218 A N 0.760 123.585 122.820 0.008 0.000 2.121 218 A HA 0.397 4.717 4.320 0.000 0.000 0.218 218 A C 2.389 179.971 177.584 -0.003 0.000 1.154 218 A CA 1.795 53.835 52.037 0.005 0.000 0.679 218 A CB -0.159 18.845 19.000 0.005 0.000 0.795 218 A HN 0.617 nan 8.150 nan 0.000 0.458 219 A N -1.326 121.491 122.820 -0.004 0.000 2.308 219 A HA 0.453 4.774 4.320 0.000 0.000 0.217 219 A C 1.619 179.192 177.584 -0.018 0.000 1.216 219 A CA 0.858 52.888 52.037 -0.012 0.000 0.864 219 A CB -0.031 18.964 19.000 -0.009 0.000 0.902 219 A HN 0.387 nan 8.150 nan 0.000 0.499 220 S N -0.721 114.972 115.700 -0.011 0.000 4.213 220 S HA 0.339 4.810 4.470 0.000 0.000 0.205 220 S C 1.462 176.050 174.600 -0.020 0.000 1.008 220 S CA -0.078 58.114 58.200 -0.012 0.000 1.742 220 S CB -0.440 62.764 63.200 0.006 0.000 0.754 220 S HN 0.282 nan 8.310 nan 0.000 0.715 221 I N 1.671 122.235 120.570 -0.011 0.000 2.185 221 I HA -0.261 3.909 4.170 0.000 0.000 0.246 221 I C 2.553 178.660 176.117 -0.015 0.000 1.088 221 I CA 1.524 62.815 61.300 -0.016 0.000 1.347 221 I CB -0.305 37.693 38.000 -0.004 0.000 1.041 221 I HN 0.339 nan 8.210 nan 0.000 0.415 222 R N 0.381 120.882 120.500 0.002 0.000 2.189 222 R HA -0.062 4.278 4.340 0.000 0.000 0.223 222 R C 2.307 178.591 176.300 -0.026 0.000 1.092 222 R CA 1.066 57.170 56.100 0.008 0.000 0.989 222 R CB -0.362 29.960 30.300 0.037 0.000 0.876 222 R HN 0.373 nan 8.270 nan 0.000 0.457 223 A N 0.449 123.248 122.820 -0.034 0.000 2.067 223 A HA -0.041 4.279 4.320 0.000 0.000 0.219 223 A C 2.060 179.597 177.584 -0.079 0.000 1.158 223 A CA 1.516 53.523 52.037 -0.050 0.000 0.661 223 A CB -0.455 18.520 19.000 -0.043 0.000 0.801 223 A HN 0.436 nan 8.150 nan 0.000 0.452 224 G N -1.138 107.609 108.800 -0.089 0.000 3.042 224 G HA2 0.407 4.367 3.960 0.000 0.000 0.212 224 G HA3 0.407 4.367 3.960 0.000 0.000 0.212 224 G C 0.379 175.167 174.900 -0.185 0.000 1.166 224 G CA -0.241 44.787 45.100 -0.119 0.000 0.767 224 G HN 0.362 nan 8.290 nan 0.000 0.546 225 L N 0.682 121.781 121.223 -0.207 0.000 2.344 225 L HA 0.391 4.731 4.340 0.000 0.000 0.272 225 L C -2.191 174.387 176.870 -0.486 0.000 1.035 225 L CA -2.198 52.405 54.840 -0.394 0.000 0.807 225 L CB 1.570 43.496 42.059 -0.221 0.000 1.237 225 L HN -0.173 nan 8.230 nan 0.000 0.442 226 P HA -0.016 nan 4.420 nan 0.000 0.264 226 P C 0.717 177.793 177.300 -0.373 0.000 1.183 226 P CA -0.027 62.680 63.100 -0.654 0.000 0.763 226 P CB 0.537 31.656 31.700 -0.967 0.000 0.807 227 T N -1.550 112.906 114.554 -0.163 0.000 2.962 227 T HA -0.158 4.193 4.350 0.000 0.000 0.270 227 T C 1.630 176.359 174.700 0.048 0.000 1.088 227 T CA 1.349 63.423 62.100 -0.043 0.000 1.127 227 T CB -0.876 67.975 68.868 -0.029 0.000 0.883 227 T HN 0.431 nan 8.240 nan 0.000 0.493 228 S N -0.711 115.043 115.700 0.090 0.000 2.447 228 S HA 0.007 4.478 4.470 0.000 0.000 0.233 228 S C 0.415 175.227 174.600 0.352 0.000 1.006 228 S CA -0.437 57.883 58.200 0.200 0.000 0.957 228 S CB -0.747 62.583 63.200 0.216 0.000 0.773 228 S HN 0.580 nan 8.310 nan 0.000 0.507 229 W N 3.256 124.582 121.300 0.043 0.000 2.126 229 W HA 0.533 5.193 4.660 0.000 0.000 0.346 229 W C 0.886 177.459 176.519 0.090 0.000 1.279 229 W CA -0.905 56.483 57.345 0.071 0.000 1.259 229 W CB -0.127 29.369 29.460 0.060 0.000 1.133 229 W HN 0.191 nan 8.180 nan 0.000 0.592 230 T N -0.839 113.929 114.554 0.357 0.000 2.932 230 T HA 0.940 5.291 4.350 0.000 0.000 0.289 230 T C -0.680 174.273 174.700 0.423 0.000 1.039 230 T CA -0.761 61.515 62.100 0.293 0.000 1.024 230 T CB 2.252 71.219 68.868 0.165 0.000 1.090 230 T HN 0.803 nan 8.240 nan 0.000 0.496 231 A N 0.158 123.199 122.820 0.368 0.000 2.608 231 A HA 0.901 5.221 4.320 0.000 0.000 0.292 231 A C -0.352 177.431 177.584 0.331 0.000 1.066 231 A CA -0.576 51.696 52.037 0.390 0.000 0.676 231 A CB 1.211 20.351 19.000 0.232 0.000 1.277 231 A HN 1.489 nan 8.150 nan 0.000 0.413 232 G N 0.200 109.201 108.800 0.336 0.000 2.481 232 G HA2 0.722 4.682 3.960 0.000 0.000 0.315 232 G HA3 0.722 4.682 3.960 0.000 0.000 0.315 232 G C -1.448 173.540 174.900 0.146 0.000 1.231 232 G CA 0.089 45.327 45.100 0.229 0.000 0.968 232 G HN 1.108 nan 8.290 nan 0.000 0.482 233 D N -0.490 119.977 120.400 0.112 0.000 2.599 233 D HA 0.507 5.147 4.640 0.000 0.000 0.252 233 D C -1.437 174.910 176.300 0.079 0.000 1.232 233 D CA -0.831 53.218 54.000 0.082 0.000 0.819 233 D CB 2.602 43.440 40.800 0.064 0.000 1.401 233 D HN 0.329 nan 8.370 nan 0.000 0.429 234 K N 0.680 121.126 120.400 0.078 0.000 2.507 234 K HA 0.406 4.727 4.320 0.000 0.000 0.252 234 K C -0.632 176.018 176.600 0.084 0.000 0.943 234 K CA -0.328 56.006 56.287 0.079 0.000 0.808 234 K CB 1.451 34.008 32.500 0.096 0.000 1.142 234 K HN 0.583 nan 8.250 nan 0.000 0.426 235 T N 0.006 114.600 114.554 0.067 0.000 2.847 235 T HA 0.825 5.175 4.350 0.000 0.000 0.279 235 T C 0.384 175.125 174.700 0.069 0.000 0.984 235 T CA -0.531 61.609 62.100 0.066 0.000 0.988 235 T CB 1.491 70.382 68.868 0.039 0.000 1.040 235 T HN 0.587 nan 8.240 nan 0.000 0.528 236 G N -0.338 108.502 108.800 0.066 0.000 2.718 236 G HA2 0.603 4.564 3.960 0.000 0.000 0.295 236 G HA3 0.603 4.564 3.960 0.000 0.000 0.295 236 G C -1.057 173.858 174.900 0.026 0.000 1.421 236 G CA -0.503 44.621 45.100 0.041 0.000 0.902 236 G HN 1.345 nan 8.290 nan 0.000 0.501 237 S N -0.824 114.875 115.700 -0.000 0.000 2.570 237 S HA 0.952 5.423 4.470 0.000 0.000 0.270 237 S C -0.220 174.375 174.600 -0.008 0.000 1.149 237 S CA -0.014 58.187 58.200 0.001 0.000 0.837 237 S CB 1.900 65.092 63.200 -0.013 0.000 1.124 237 S HN 2.243 nan 8.310 nan 0.000 0.465 241 Y N 0.604 120.883 120.300 -0.035 0.000 4.079 241 Y HA -0.112 4.439 4.550 0.001 0.000 0.223 241 Y C 1.285 177.153 175.900 -0.052 0.000 1.155 241 Y CA 1.375 59.446 58.100 -0.049 0.000 1.805 241 Y CB -1.718 36.701 38.460 -0.067 0.000 1.571 241 Y HN 0.829 nan 8.280 nan 0.000 0.654 242 G N -0.017 108.800 108.800 0.029 0.000 2.283 242 G HA2 -0.330 3.630 3.960 0.000 0.000 0.280 242 G HA3 -0.330 3.630 3.960 0.000 0.000 0.280 242 G C 0.209 175.157 174.900 0.080 0.000 1.029 242 G CA 0.530 45.660 45.100 0.051 0.000 0.840 242 G HN 0.557 nan 8.290 nan 0.000 0.505 243 T N 1.270 115.866 114.554 0.071 0.000 2.853 243 T HA 0.482 4.833 4.350 0.000 0.000 0.298 243 T C 0.444 175.207 174.700 0.105 0.000 0.978 243 T CA 1.004 63.146 62.100 0.071 0.000 1.152 243 T CB 0.961 69.856 68.868 0.045 0.000 0.914 243 T HN 0.346 nan 8.240 nan 0.000 0.539 244 T N 5.256 119.918 114.554 0.181 0.000 2.949 244 T HA 0.457 4.807 4.350 0.000 0.000 0.300 244 T C -0.546 174.274 174.700 0.200 0.000 0.988 244 T CA -0.984 61.226 62.100 0.183 0.000 0.993 244 T CB 0.835 69.843 68.868 0.232 0.000 0.984 244 T HN 0.423 nan 8.240 nan 0.000 0.442 245 N N 1.925 120.716 118.700 0.153 0.000 2.321 245 N HA 0.759 5.499 4.740 0.000 0.000 0.290 245 N C -1.533 174.085 175.510 0.179 0.000 1.212 245 N CA -0.671 52.518 53.050 0.231 0.000 0.767 245 N CB 2.365 40.980 38.487 0.214 0.000 1.494 245 N HN 0.612 nan 8.380 nan 0.000 0.479 246 D N 0.209 120.722 120.400 0.188 0.000 2.803 246 D HA 0.456 5.097 4.640 0.000 0.000 0.218 246 D C -1.284 175.049 176.300 0.055 0.000 1.245 246 D CA -0.480 53.582 54.000 0.104 0.000 0.821 246 D CB 1.450 42.281 40.800 0.052 0.000 1.626 246 D HN 0.489 nan 8.370 nan 0.000 0.487 247 I N -0.234 120.369 120.570 0.056 0.000 2.498 247 I HA 0.976 5.146 4.170 0.000 0.000 0.290 247 I C -1.245 174.881 176.117 0.015 0.000 1.032 247 I CA -0.840 60.463 61.300 0.004 0.000 1.073 247 I CB 1.998 40.013 38.000 0.025 0.000 1.251 247 I HN 0.412 nan 8.210 nan 0.000 0.426 248 A N 5.046 127.856 122.820 -0.016 0.000 2.475 248 A HA 0.762 5.082 4.320 0.000 0.000 0.301 248 A C -1.513 176.031 177.584 -0.066 0.000 1.059 248 A CA -0.730 51.302 52.037 -0.008 0.000 0.710 248 A CB 2.144 21.148 19.000 0.006 0.000 1.288 248 A HN 0.822 nan 8.150 nan 0.000 0.408 249 V N 3.198 123.058 119.914 -0.090 0.000 2.459 249 V HA 0.750 4.870 4.120 0.000 0.000 0.295 249 V C -1.003 174.845 176.094 -0.410 0.000 1.029 249 V CA -0.540 61.578 62.300 -0.303 0.000 0.874 249 V CB 0.934 32.555 31.823 -0.337 0.000 0.985 249 V HN 0.672 nan 8.190 nan 0.000 0.438 250 I N 6.585 126.825 120.570 -0.551 0.000 2.498 250 I HA 0.436 4.606 4.170 0.000 0.000 0.290 250 I C -0.894 174.917 176.117 -0.510 0.000 1.032 250 I CA -0.406 60.726 61.300 -0.281 0.000 1.073 250 I CB 2.137 40.113 38.000 -0.041 0.000 1.251 250 I HN 0.544 nan 8.210 nan 0.000 0.426 251 W N 7.225 128.490 121.300 -0.059 0.000 2.347 251 W HA 0.340 5.000 4.660 0.000 0.000 0.321 251 W C -2.569 173.763 176.519 -0.311 0.000 0.971 251 W CA -1.587 55.667 57.345 -0.152 0.000 1.508 251 W CB 1.152 30.559 29.460 -0.089 0.000 1.299 251 W HN 0.160 nan 8.180 nan 0.000 0.399 255 G N 2.152 110.897 108.800 -0.091 0.000 2.179 255 G HA2 -0.322 3.638 3.960 0.000 0.000 0.257 255 G HA3 -0.322 3.638 3.960 0.000 0.000 0.257 255 G C -0.290 174.555 174.900 -0.092 0.000 1.010 255 G CA 0.700 45.761 45.100 -0.064 0.000 0.736 255 G HN 0.597 nan 8.290 nan 0.000 0.513 256 R N -0.625 119.785 120.500 -0.151 0.000 2.795 256 R HA 0.745 5.085 4.340 0.000 0.000 0.275 256 R C 0.416 176.633 176.300 -0.138 0.000 0.981 256 R CA -0.409 55.593 56.100 -0.163 0.000 0.917 256 R CB 1.489 31.631 30.300 -0.264 0.000 1.202 256 R HN 0.564 nan 8.270 nan 0.000 0.469 257 A N 2.971 125.724 122.820 -0.113 0.000 2.466 257 A HA 0.302 4.622 4.320 0.000 0.000 0.238 257 A C -2.016 175.460 177.584 -0.181 0.000 1.074 257 A CA -0.922 51.055 52.037 -0.099 0.000 0.774 257 A CB -0.438 18.513 19.000 -0.082 0.000 1.015 257 A HN 0.401 nan 8.150 nan 0.000 0.498 258 P HA 0.291 nan 4.420 nan 0.000 0.270 258 P C -0.837 176.251 177.300 -0.354 0.000 1.223 258 P CA 0.259 63.088 63.100 -0.451 0.000 0.785 258 P CB 0.392 31.672 31.700 -0.701 0.000 0.923 259 L N 0.737 121.730 121.223 -0.383 0.000 2.319 259 L HA 0.630 4.970 4.340 0.000 0.000 0.267 259 L C -0.139 176.573 176.870 -0.263 0.000 1.011 259 L CA -1.307 53.383 54.840 -0.250 0.000 0.818 259 L CB 1.894 43.856 42.059 -0.162 0.000 1.316 259 L HN 0.045 nan 8.230 nan 0.000 0.432 260 V N 2.678 122.485 119.914 -0.178 0.000 2.540 260 V HA 0.523 4.643 4.120 0.000 0.000 0.302 260 V C -0.762 175.269 176.094 -0.106 0.000 1.035 260 V CA -0.499 61.711 62.300 -0.151 0.000 0.873 260 V CB 2.130 33.875 31.823 -0.130 0.000 0.992 260 V HN 0.449 nan 8.190 nan 0.000 0.428 261 L N 6.015 127.181 121.223 -0.095 0.000 2.409 261 L HA 0.772 5.113 4.340 0.000 0.000 0.272 261 L C -0.907 175.896 176.870 -0.112 0.000 0.980 261 L CA -0.152 54.637 54.840 -0.085 0.000 0.826 261 L CB 2.126 44.154 42.059 -0.053 0.000 1.268 261 L HN 0.427 nan 8.230 nan 0.000 0.407 262 V N 3.121 122.936 119.914 -0.165 0.000 2.495 262 V HA 0.726 4.846 4.120 0.000 0.000 0.298 262 V C -0.275 175.634 176.094 -0.308 0.000 1.031 262 V CA -0.260 61.866 62.300 -0.290 0.000 0.871 262 V CB 2.036 33.605 31.823 -0.422 0.000 0.988 262 V HN 0.862 nan 8.190 nan 0.000 0.432 263 T N 1.696 116.079 114.554 -0.284 0.000 2.906 263 T HA 0.678 5.028 4.350 0.000 0.000 0.302 263 T C -1.247 173.420 174.700 -0.055 0.000 1.002 263 T CA -0.596 61.400 62.100 -0.174 0.000 0.988 263 T CB 0.796 69.621 68.868 -0.071 0.000 0.972 263 T HN 0.277 nan 8.240 nan 0.000 0.447 264 Y N 2.411 122.575 120.300 -0.226 0.000 2.429 264 Y HA 0.806 5.356 4.550 0.000 0.000 0.342 264 Y C -0.709 175.123 175.900 -0.112 0.000 1.004 264 Y CA -2.418 55.514 58.100 -0.281 0.000 1.075 264 Y CB 1.962 39.994 38.460 -0.714 0.000 1.214 264 Y HN 0.824 nan 8.280 nan 0.000 0.455 265 F N 1.316 121.325 119.950 0.098 0.000 2.588 265 F HA 0.596 5.123 4.527 0.000 0.000 0.314 265 F C -0.929 174.990 175.800 0.198 0.000 1.134 265 F CA -0.397 57.698 58.000 0.158 0.000 0.961 265 F CB 2.043 41.100 39.000 0.095 0.000 1.239 265 F HN 0.400 nan 8.300 nan 0.000 0.448 266 T N 4.603 118.866 114.554 -0.486 0.000 2.894 266 T HA 0.556 4.907 4.350 0.000 0.000 0.309 266 T C -1.570 172.821 174.700 -0.515 0.000 1.208 266 T CA -0.363 61.529 62.100 -0.348 0.000 1.016 266 T CB 1.782 70.615 68.868 -0.060 0.000 1.192 266 T HN 0.750 nan 8.240 nan 0.000 0.491 267 Q N 2.151 121.800 119.800 -0.251 0.000 2.458 267 Q HA 0.432 4.773 4.340 0.000 0.000 0.282 267 Q C -1.771 174.250 176.000 0.036 0.000 1.106 267 Q CA -2.215 53.496 55.803 -0.153 0.000 0.814 267 Q CB 2.215 30.899 28.738 -0.089 0.000 1.425 267 Q HN 0.358 nan 8.270 nan 0.000 0.437 268 P HA -0.096 nan 4.420 nan 0.000 0.225 268 P C -0.348 177.087 177.300 0.226 0.000 1.156 268 P CA 1.034 64.196 63.100 0.103 0.000 0.787 268 P CB 0.589 32.315 31.700 0.044 0.000 0.802 269 Q N -0.110 119.769 119.800 0.132 0.000 2.282 269 Q HA 0.163 4.503 4.340 0.000 0.000 0.260 269 Q C 1.043 176.858 176.000 -0.309 0.000 0.964 269 Q CA -0.336 55.464 55.803 -0.005 0.000 0.880 269 Q CB 2.062 30.782 28.738 -0.030 0.000 1.286 269 Q HN 0.108 nan 8.270 nan 0.000 0.445 270 Q N 2.262 121.646 119.800 -0.693 0.000 2.135 270 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 270 Q C 0.900 176.566 176.000 -0.558 0.000 0.981 270 Q CA 1.970 57.041 55.803 -1.220 0.000 0.856 270 Q CB 0.271 28.513 28.738 -0.827 0.000 0.902 270 Q HN 0.599 nan 8.270 nan 0.000 0.425 271 N N -0.322 118.198 118.700 -0.299 0.000 2.276 271 N HA 0.124 4.864 4.740 0.000 0.000 0.212 271 N C -0.578 174.870 175.510 -0.102 0.000 1.127 271 N CA 0.427 53.377 53.050 -0.166 0.000 0.834 271 N CB -0.016 38.403 38.487 -0.113 0.000 1.014 271 N HN 0.185 nan 8.380 nan 0.000 0.491 272 A N 1.108 123.868 122.820 -0.101 0.000 2.520 272 A HA 0.134 4.454 4.320 0.000 0.000 0.235 272 A C 0.686 178.268 177.584 -0.003 0.000 1.065 272 A CA -0.444 51.575 52.037 -0.029 0.000 0.764 272 A CB -0.029 18.970 19.000 -0.002 0.000 1.002 272 A HN 0.604 nan 8.150 nan 0.000 0.502 273 E N 1.986 122.200 120.200 0.024 0.000 2.390 273 E HA 0.307 4.657 4.350 0.000 0.000 0.261 273 E C -0.429 176.212 176.600 0.068 0.000 1.076 273 E CA -0.384 56.036 56.400 0.033 0.000 0.905 273 E CB 0.428 30.148 29.700 0.034 0.000 0.984 273 E HN 0.395 nan 8.360 nan 0.000 0.427 274 S N 1.467 117.201 115.700 0.056 0.000 2.568 274 S HA 0.113 4.583 4.470 0.000 0.000 0.282 274 S C 0.110 174.763 174.600 0.089 0.000 1.338 274 S CA -0.444 57.803 58.200 0.079 0.000 1.045 274 S CB 0.347 63.572 63.200 0.042 0.000 0.873 274 S HN 0.396 nan 8.310 nan 0.000 0.516 275 R N 2.212 122.784 120.500 0.120 0.000 2.681 275 R HA 0.222 4.563 4.340 0.000 0.000 0.277 275 R C 0.635 176.913 176.300 -0.036 0.000 1.563 275 R CA -0.224 55.898 56.100 0.037 0.000 1.673 275 R CB 0.151 30.472 30.300 0.035 0.000 1.258 275 R HN 0.610 nan 8.270 nan 0.000 0.650 276 R N 0.650 121.141 120.500 -0.014 0.000 2.152 276 R HA -0.134 4.206 4.340 0.000 0.000 0.232 276 R C 1.390 177.649 176.300 -0.069 0.000 1.117 276 R CA 1.785 57.868 56.100 -0.028 0.000 0.981 276 R CB 0.117 30.411 30.300 -0.010 0.000 0.870 276 R HN 0.445 nan 8.270 nan 0.000 0.451 277 D N 0.531 120.884 120.400 -0.079 0.000 2.182 277 D HA -0.131 4.509 4.640 0.000 0.000 0.201 277 D C 1.707 177.919 176.300 -0.147 0.000 0.986 277 D CA 1.023 54.966 54.000 -0.095 0.000 0.847 277 D CB -0.254 40.499 40.800 -0.079 0.000 0.942 277 D HN 0.083 nan 8.370 nan 0.000 0.467 278 V N 1.243 121.018 119.914 -0.233 0.000 2.427 278 V HA -0.206 3.914 4.120 0.000 0.000 0.248 278 V C 2.800 178.737 176.094 -0.261 0.000 1.051 278 V CA 1.056 63.147 62.300 -0.348 0.000 1.048 278 V CB -0.478 30.888 31.823 -0.762 0.000 0.666 278 V HN 0.226 nan 8.190 nan 0.000 0.456 279 L N 0.129 121.236 121.223 -0.192 0.000 2.056 279 L HA -0.107 4.233 4.340 0.000 0.000 0.207 279 L C 2.786 179.600 176.870 -0.094 0.000 1.078 279 L CA 1.516 56.290 54.840 -0.111 0.000 0.749 279 L CB -0.989 41.040 42.059 -0.049 0.000 0.901 279 L HN 0.347 nan 8.230 nan 0.000 0.433 280 A N -0.124 122.642 122.820 -0.091 0.000 1.908 280 A HA -0.203 4.117 4.320 0.000 0.000 0.218 280 A C 2.541 180.068 177.584 -0.096 0.000 1.181 280 A CA 2.198 54.186 52.037 -0.083 0.000 0.627 280 A CB -0.645 18.310 19.000 -0.074 0.000 0.818 280 A HN 0.378 nan 8.150 nan 0.000 0.445 281 S N -0.210 115.423 115.700 -0.111 0.000 2.368 281 S HA -0.043 4.427 4.470 0.000 0.000 0.225 281 S C 2.313 176.846 174.600 -0.112 0.000 1.030 281 S CA 1.188 59.320 58.200 -0.112 0.000 0.999 281 S CB -0.485 62.641 63.200 -0.124 0.000 0.844 281 S HN 0.810 nan 8.310 nan 0.000 0.459 282 A N 1.618 124.366 122.820 -0.121 0.000 1.902 282 A HA 0.071 4.391 4.320 0.000 0.000 0.217 282 A C 2.363 179.895 177.584 -0.086 0.000 1.181 282 A CA 1.764 53.734 52.037 -0.111 0.000 0.623 282 A CB -1.110 17.824 19.000 -0.110 0.000 0.818 282 A HN 0.521 nan 8.150 nan 0.000 0.443 283 A N -0.378 122.395 122.820 -0.078 0.000 1.933 283 A HA -0.157 4.163 4.320 0.000 0.000 0.218 283 A C 2.229 179.768 177.584 -0.075 0.000 1.175 283 A CA 1.786 53.786 52.037 -0.062 0.000 0.628 283 A CB -0.483 18.483 19.000 -0.055 0.000 0.814 283 A HN 0.574 nan 8.150 nan 0.000 0.444 284 R N -0.253 120.190 120.500 -0.095 0.000 2.073 284 R HA -0.090 4.250 4.340 0.000 0.000 0.234 284 R C 1.922 178.171 176.300 -0.085 0.000 1.134 284 R CA 1.802 57.837 56.100 -0.109 0.000 0.952 284 R CB -0.436 29.801 30.300 -0.106 0.000 0.850 284 R HN 0.528 nan 8.270 nan 0.000 0.433 285 I N 0.698 121.222 120.570 -0.076 0.000 2.163 285 I HA -0.317 3.853 4.170 0.000 0.000 0.243 285 I C 2.123 178.216 176.117 -0.041 0.000 1.085 285 I CA 1.001 62.264 61.300 -0.063 0.000 1.347 285 I CB -0.230 37.723 38.000 -0.079 0.000 1.044 285 I HN 0.250 nan 8.210 nan 0.000 0.408 286 I N 0.888 121.437 120.570 -0.035 0.000 2.179 286 I HA -0.278 3.892 4.170 0.000 0.000 0.242 286 I C 2.813 178.949 176.117 0.032 0.000 1.088 286 I CA 1.806 63.104 61.300 -0.003 0.000 1.357 286 I CB -1.438 36.562 38.000 -0.000 0.000 1.051 286 I HN 0.205 nan 8.210 nan 0.000 0.409 287 A N 0.329 123.161 122.820 0.020 0.000 1.930 287 A HA -0.187 4.134 4.320 0.000 0.000 0.217 287 A C 2.179 179.790 177.584 0.045 0.000 1.175 287 A CA 1.343 53.414 52.037 0.057 0.000 0.627 287 A CB -0.586 18.319 19.000 -0.158 0.000 0.815 287 A HN 0.466 nan 8.150 nan 0.000 0.443 288 E N -0.781 119.411 120.200 -0.013 0.000 2.347 288 E HA -0.037 4.313 4.350 0.000 0.000 0.196 288 E C 1.750 178.359 176.600 0.014 0.000 1.008 288 E CA 0.495 56.890 56.400 -0.008 0.000 0.852 288 E CB -0.155 29.525 29.700 -0.034 0.000 0.783 288 E HN 0.614 nan 8.360 nan 0.000 0.505 289 G N 0.283 109.096 108.800 0.020 0.000 2.939 289 G HA2 0.092 4.052 3.960 0.000 0.000 0.210 289 G HA3 0.092 4.052 3.960 0.000 0.000 0.210 289 G C 0.679 175.600 174.900 0.035 0.000 1.160 289 G CA -0.205 44.907 45.100 0.021 0.000 0.770 289 G HN -0.021 nan 8.290 nan 0.000 0.543 290 L N 0.000 121.260 121.223 0.061 0.000 2.949 290 L HA 0.000 4.340 4.340 0.000 0.000 0.249 290 L CA 0.000 54.879 54.840 0.065 0.000 0.813 290 L CB 0.000 42.124 42.059 0.109 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502