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 3g31_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 0.043 0.000 1.349 26 T CB 0.000 68.893 68.868 0.041 0.000 0.612 27 S N 1.732 117.461 115.700 0.049 0.000 2.707 27 S HA 0.806 5.276 4.470 0.000 0.000 0.276 27 S C 1.892 176.516 174.600 0.040 0.000 1.179 27 S CA -0.337 57.886 58.200 0.040 0.000 0.992 27 S CB 1.212 64.435 63.200 0.038 0.000 1.030 27 S HN 0.930 nan 8.310 nan 0.000 0.554 28 A N 0.726 123.563 122.820 0.027 0.000 1.908 28 A HA -0.018 4.302 4.320 0.000 0.000 0.218 28 A C 2.136 179.730 177.584 0.017 0.000 1.181 28 A CA 1.798 53.847 52.037 0.020 0.000 0.627 28 A CB -1.427 17.581 19.000 0.013 0.000 0.818 28 A HN 0.771 nan 8.150 nan 0.000 0.445 29 V N -0.132 119.794 119.914 0.020 0.000 2.295 29 V HA -0.326 3.794 4.120 0.000 0.000 0.246 29 V C 2.649 178.754 176.094 0.018 0.000 1.049 29 V CA 2.279 64.586 62.300 0.011 0.000 1.024 29 V CB -0.910 30.923 31.823 0.016 0.000 0.648 29 V HN 0.644 nan 8.190 nan 0.000 0.447 30 Q N -0.618 119.226 119.800 0.073 0.000 2.135 30 Q HA -0.290 4.051 4.340 0.000 0.000 0.204 30 Q C 2.359 178.431 176.000 0.120 0.000 0.981 30 Q CA 1.807 57.707 55.803 0.162 0.000 0.856 30 Q CB -0.185 28.680 28.738 0.212 0.000 0.902 30 Q HN 0.687 nan 8.270 nan 0.000 0.425 31 Q N 0.374 120.218 119.800 0.073 0.000 2.119 31 Q HA -0.132 4.208 4.340 0.000 0.000 0.201 31 Q C 1.848 177.850 176.000 0.002 0.000 0.972 31 Q CA 1.087 56.921 55.803 0.051 0.000 0.847 31 Q CB 0.127 28.889 28.738 0.040 0.000 0.903 31 Q HN 0.229 nan 8.270 nan 0.000 0.433 32 K N 0.302 120.687 120.400 -0.026 0.000 2.057 32 K HA -0.093 4.227 4.320 0.000 0.000 0.206 32 K C 2.020 178.548 176.600 -0.120 0.000 1.050 32 K CA 0.949 57.202 56.287 -0.057 0.000 0.935 32 K CB -0.079 32.390 32.500 -0.052 0.000 0.715 32 K HN 0.167 nan 8.250 nan 0.000 0.439 33 L N 0.614 121.719 121.223 -0.197 0.000 2.083 33 L HA -0.184 4.156 4.340 0.000 0.000 0.209 33 L C 2.581 179.149 176.870 -0.503 0.000 1.083 33 L CA 1.046 55.635 54.840 -0.418 0.000 0.752 33 L CB -0.599 41.076 42.059 -0.640 0.000 0.899 33 L HN 0.215 nan 8.230 nan 0.000 0.433 34 A N 0.082 122.720 122.820 -0.304 0.000 1.902 34 A HA -0.160 4.160 4.320 0.000 0.000 0.217 34 A C 2.537 180.117 177.584 -0.006 0.000 1.181 34 A CA 1.730 53.755 52.037 -0.020 0.000 0.623 34 A CB -0.627 18.481 19.000 0.179 0.000 0.818 34 A HN 0.400 nan 8.150 nan 0.000 0.443 35 A N -0.520 122.282 122.820 -0.031 0.000 1.898 35 A HA 0.025 4.345 4.320 0.000 0.000 0.216 35 A C 2.120 179.686 177.584 -0.030 0.000 1.181 35 A CA 1.633 53.661 52.037 -0.016 0.000 0.620 35 A CB -0.590 18.399 19.000 -0.019 0.000 0.819 35 A HN 0.724 nan 8.150 nan 0.000 0.442 36 L N 0.271 121.450 121.223 -0.072 0.000 2.017 36 L HA -0.161 4.179 4.340 0.000 0.000 0.208 36 L C 2.266 179.112 176.870 -0.039 0.000 1.073 36 L CA 2.794 57.586 54.840 -0.080 0.000 0.745 36 L CB -0.699 41.281 42.059 -0.131 0.000 0.894 36 L HN 0.609 nan 8.230 nan 0.000 0.432 37 E N -0.739 119.446 120.200 -0.025 0.000 2.058 37 E HA -0.255 4.095 4.350 0.000 0.000 0.194 37 E C 2.009 178.684 176.600 0.125 0.000 0.997 37 E CA 1.104 57.564 56.400 0.099 0.000 0.801 37 E CB -0.005 29.784 29.700 0.149 0.000 0.746 37 E HN 0.320 nan 8.360 nan 0.000 0.450 38 K N 0.237 120.689 120.400 0.086 0.000 2.103 38 K HA -0.049 4.272 4.320 0.000 0.000 0.207 38 K C 2.107 178.747 176.600 0.066 0.000 1.048 38 K CA 1.022 57.357 56.287 0.079 0.000 0.930 38 K CB -0.207 32.329 32.500 0.061 0.000 0.716 38 K HN 0.023 nan 8.250 nan 0.000 0.444 39 S N 0.498 116.225 115.700 0.046 0.000 2.593 39 S HA -0.021 4.449 4.470 0.000 0.000 0.217 39 S C 1.652 176.281 174.600 0.048 0.000 0.966 39 S CA 0.629 58.850 58.200 0.035 0.000 0.914 39 S CB 0.133 63.339 63.200 0.009 0.000 0.776 39 S HN 0.417 nan 8.310 nan 0.000 0.523 40 S N 0.488 116.238 115.700 0.084 0.000 2.501 40 S HA 0.299 4.769 4.470 0.000 0.000 0.220 40 S C 1.716 176.463 174.600 0.245 0.000 0.997 40 S CA 0.848 59.123 58.200 0.125 0.000 0.919 40 S CB -0.132 63.142 63.200 0.122 0.000 0.778 40 S HN 0.633 nan 8.310 nan 0.000 0.523 41 G N 0.227 109.146 108.800 0.197 0.000 2.205 41 G HA2 -0.109 3.851 3.960 0.000 0.000 0.261 41 G HA3 -0.109 3.851 3.960 0.000 0.000 0.261 41 G C 0.480 175.476 174.900 0.160 0.000 0.980 41 G CA 0.183 45.382 45.100 0.164 0.000 0.632 41 G HN 1.195 nan 8.290 nan 0.000 0.533 42 G N -1.042 107.911 108.800 0.256 0.000 3.217 42 G HA2 0.701 4.662 3.960 0.000 0.000 0.213 42 G HA3 0.701 4.662 3.960 0.000 0.000 0.213 42 G C -0.562 174.365 174.900 0.045 0.000 1.294 42 G CA -0.156 44.916 45.100 -0.047 0.000 0.987 42 G HN 0.605 nan 8.290 nan 0.000 0.584 43 R N -0.566 119.853 120.500 -0.135 0.000 2.437 43 R HA 0.602 4.942 4.340 0.000 0.000 0.310 43 R C -1.665 174.862 176.300 0.378 0.000 0.955 43 R CA -0.609 55.580 56.100 0.148 0.000 0.851 43 R CB 1.419 31.762 30.300 0.071 0.000 1.161 43 R HN 0.381 nan 8.270 nan 0.000 0.446 44 L N 3.256 124.803 121.223 0.541 0.000 2.329 44 L HA 0.763 5.103 4.340 0.000 0.000 0.279 44 L C -0.808 176.341 176.870 0.464 0.000 1.014 44 L CA -0.081 55.065 54.840 0.510 0.000 0.814 44 L CB 2.137 44.412 42.059 0.359 0.000 1.257 44 L HN 0.740 nan 8.230 nan 0.000 0.424 45 G N 4.094 112.898 108.800 0.006 0.000 2.590 45 G HA2 0.650 4.610 3.960 0.000 0.000 0.310 45 G HA3 0.650 4.610 3.960 0.000 0.000 0.310 45 G C -1.907 172.927 174.900 -0.110 0.000 1.347 45 G CA -0.462 44.580 45.100 -0.097 0.000 0.963 45 G HN 0.560 nan 8.290 nan 0.000 0.494 46 V N 0.552 120.496 119.914 0.050 0.000 2.760 46 V HA 0.862 4.982 4.120 0.000 0.000 0.309 46 V C -0.127 175.968 176.094 0.003 0.000 1.077 46 V CA -0.790 61.502 62.300 -0.013 0.000 0.910 46 V CB 1.772 33.611 31.823 0.027 0.000 1.008 46 V HN 1.293 nan 8.190 nan 0.000 0.424 47 A N 4.287 127.073 122.820 -0.057 0.000 2.402 47 A HA 0.850 5.170 4.320 0.000 0.000 0.291 47 A C -1.488 176.067 177.584 -0.048 0.000 1.051 47 A CA -0.426 51.592 52.037 -0.031 0.000 0.716 47 A CB 1.444 20.427 19.000 -0.028 0.000 1.223 47 A HN 0.977 nan 8.150 nan 0.000 0.425 48 L N 3.340 124.547 121.223 -0.027 0.000 2.329 48 L HA 0.810 5.150 4.340 0.000 0.000 0.279 48 L C -1.084 175.765 176.870 -0.035 0.000 1.014 48 L CA -0.347 54.472 54.840 -0.035 0.000 0.814 48 L CB 1.080 43.128 42.059 -0.019 0.000 1.257 48 L HN 0.582 nan 8.230 nan 0.000 0.424 49 I N 4.167 124.705 120.570 -0.054 0.000 2.389 49 I HA 0.315 4.486 4.170 0.000 0.000 0.288 49 I C -0.972 175.101 176.117 -0.074 0.000 0.999 49 I CA -0.570 60.696 61.300 -0.056 0.000 1.129 49 I CB 1.717 39.681 38.000 -0.061 0.000 1.288 49 I HN 0.556 nan 8.210 nan 0.000 0.444 50 D N 4.611 124.973 120.400 -0.063 0.000 2.412 50 D HA 0.098 4.738 4.640 0.000 0.000 0.224 50 D C 1.175 177.428 176.300 -0.078 0.000 1.093 50 D CA -0.320 53.634 54.000 -0.078 0.000 0.850 50 D CB 1.391 42.157 40.800 -0.056 0.000 1.046 50 D HN 0.656 nan 8.370 nan 0.000 0.507 51 T N 0.863 115.355 114.554 -0.103 0.000 3.163 51 T HA 0.065 4.415 4.350 0.000 0.000 0.260 51 T C 1.682 176.340 174.700 -0.070 0.000 1.156 51 T CA 0.584 62.632 62.100 -0.087 0.000 1.072 51 T CB 0.051 68.855 68.868 -0.107 0.000 0.937 51 T HN 0.267 nan 8.240 nan 0.000 0.528 52 A N 2.714 125.490 122.820 -0.073 0.000 1.933 52 A HA -0.019 4.301 4.320 0.000 0.000 0.218 52 A C 1.900 179.461 177.584 -0.038 0.000 1.175 52 A CA 1.608 53.611 52.037 -0.055 0.000 0.628 52 A CB -0.317 18.648 19.000 -0.059 0.000 0.814 52 A HN 0.765 nan 8.150 nan 0.000 0.444 53 D N -4.732 115.646 120.400 -0.036 0.000 2.497 53 D HA 0.061 4.701 4.640 0.000 0.000 0.256 53 D C 0.131 176.417 176.300 -0.023 0.000 1.273 53 D CA 0.142 54.127 54.000 -0.025 0.000 0.812 53 D CB -0.647 40.141 40.800 -0.019 0.000 1.190 53 D HN 0.152 nan 8.370 nan 0.000 0.524 54 N N 0.492 119.173 118.700 -0.031 0.000 2.753 54 N HA -0.157 4.583 4.740 0.000 0.000 0.251 54 N C -0.225 175.272 175.510 -0.022 0.000 1.097 54 N CA 1.542 54.575 53.050 -0.028 0.000 0.786 54 N CB -2.155 36.319 38.487 -0.022 0.000 1.137 54 N HN 0.705 nan 8.380 nan 0.000 0.566 55 T N -1.848 112.694 114.554 -0.021 0.000 2.868 55 T HA 0.460 4.810 4.350 0.000 0.000 0.292 55 T C 0.268 174.959 174.700 -0.015 0.000 1.028 55 T CA -0.300 61.791 62.100 -0.014 0.000 1.059 55 T CB 1.882 70.745 68.868 -0.009 0.000 0.991 55 T HN 0.142 nan 8.240 nan 0.000 0.531 56 Q N 0.686 120.482 119.800 -0.007 0.000 2.394 56 Q HA 0.690 5.030 4.340 0.000 0.000 0.273 56 Q C -1.034 174.970 176.000 0.007 0.000 1.089 56 Q CA -1.090 54.711 55.803 -0.004 0.000 0.812 56 Q CB 2.679 31.417 28.738 -0.001 0.000 1.353 56 Q HN 0.564 nan 8.270 nan 0.000 0.438 60 Y N 2.943 123.262 120.300 0.032 0.000 2.322 60 Y HA 0.489 5.039 4.550 0.000 0.000 0.324 60 Y C 0.318 176.278 175.900 0.099 0.000 1.027 60 Y CA -0.584 57.548 58.100 0.054 0.000 1.179 60 Y CB 1.250 39.735 38.460 0.043 0.000 1.136 60 Y HN 0.597 nan 8.280 nan 0.000 0.449 61 R N 2.980 123.315 120.500 -0.274 0.000 3.416 61 R HA -0.226 4.114 4.340 0.000 0.000 0.263 61 R C 1.130 177.518 176.300 0.147 0.000 1.053 61 R CA 0.725 56.809 56.100 -0.026 0.000 0.705 61 R CB -1.693 28.699 30.300 0.153 0.000 1.124 61 R HN 1.001 nan 8.270 nan 0.000 0.444 62 G N 0.359 109.205 108.800 0.077 0.000 2.448 62 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 62 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 62 G C 0.809 175.778 174.900 0.116 0.000 1.127 62 G CA 0.885 46.043 45.100 0.098 0.000 0.766 62 G HN 0.369 nan 8.290 nan 0.000 0.552 63 D N 0.224 120.677 120.400 0.088 0.000 2.402 63 D HA 0.124 4.764 4.640 0.000 0.000 0.216 63 D C 0.312 176.653 176.300 0.068 0.000 1.128 63 D CA 0.024 54.068 54.000 0.072 0.000 0.833 63 D CB 0.613 41.432 40.800 0.033 0.000 0.971 63 D HN 0.418 nan 8.370 nan 0.000 0.503 64 E N 1.009 121.276 120.200 0.113 0.000 2.266 64 E HA 0.331 4.681 4.350 0.000 0.000 0.277 64 E C 0.200 176.829 176.600 0.049 0.000 1.018 64 E CA -0.537 55.873 56.400 0.017 0.000 0.840 64 E CB 1.909 31.568 29.700 -0.069 0.000 1.082 64 E HN -0.115 nan 8.360 nan 0.000 0.395 65 R N 1.791 122.226 120.500 -0.108 0.000 2.441 65 R HA 0.399 4.739 4.340 0.000 0.000 0.284 65 R C -0.696 175.421 176.300 -0.306 0.000 1.070 65 R CA 0.006 56.063 56.100 -0.072 0.000 1.047 65 R CB 0.517 30.758 30.300 -0.097 0.000 1.016 65 R HN 0.340 nan 8.270 nan 0.000 0.477 66 F N 1.795 121.682 119.950 -0.105 0.000 2.599 66 F HA 0.359 4.886 4.527 0.000 0.000 0.311 66 F C -2.007 173.606 175.800 -0.311 0.000 1.076 66 F CA -2.807 55.073 58.000 -0.200 0.000 0.937 66 F CB 1.911 40.769 39.000 -0.237 0.000 1.282 66 F HN 0.342 nan 8.300 nan 0.000 0.460 67 P HA 0.184 nan 4.420 nan 0.000 0.276 67 P C 0.201 177.350 177.300 -0.253 0.000 1.243 67 P CA 0.022 63.028 63.100 -0.158 0.000 0.768 67 P CB 0.781 32.420 31.700 -0.102 0.000 0.856 68 M N 1.346 120.800 119.600 -0.242 0.000 2.254 68 M HA -0.092 4.389 4.480 0.000 0.000 0.265 68 M C 1.143 177.395 176.300 -0.080 0.000 1.066 68 M CA 0.905 56.067 55.300 -0.231 0.000 1.123 68 M CB -0.707 31.840 32.600 -0.089 0.000 1.388 68 M HN 0.419 nan 8.290 nan 0.000 0.425 69 C N -0.888 118.382 119.300 -0.050 0.000 0.168 69 C HA -0.288 4.172 4.460 0.000 0.000 0.017 69 C C 2.193 177.208 174.990 0.042 0.000 0.171 69 C CA 0.742 59.762 59.018 0.002 0.000 0.499 69 C CB -1.841 25.906 27.740 0.012 0.000 3.212 69 C HN 0.551 nan 8.230 nan 0.000 1.118 70 S N 0.974 116.707 115.700 0.056 0.000 2.507 70 S HA -0.106 4.364 4.470 0.000 0.000 0.235 70 S C 1.729 176.394 174.600 0.109 0.000 0.988 70 S CA 1.674 59.920 58.200 0.075 0.000 0.944 70 S CB -0.512 62.724 63.200 0.060 0.000 0.762 70 S HN 0.983 nan 8.310 nan 0.000 0.526 71 T N 0.619 115.257 114.554 0.140 0.000 2.929 71 T HA -0.110 4.240 4.350 0.000 0.000 0.271 71 T C 1.868 176.699 174.700 0.219 0.000 1.085 71 T CA 1.383 63.599 62.100 0.193 0.000 1.125 71 T CB -0.614 68.434 68.868 0.299 0.000 0.874 71 T HN 0.477 nan 8.240 nan 0.000 0.494 72 S N 1.523 117.351 115.700 0.214 0.000 2.469 72 S HA -0.038 4.433 4.470 0.000 0.000 0.238 72 S C 1.885 176.627 174.600 0.237 0.000 0.998 72 S CA 0.563 58.948 58.200 0.309 0.000 0.957 72 S CB -0.499 62.844 63.200 0.239 0.000 0.764 72 S HN 0.618 nan 8.310 nan 0.000 0.514 73 K N 0.898 121.391 120.400 0.154 0.000 2.211 73 K HA -0.013 4.307 4.320 0.000 0.000 0.204 73 K C 1.923 178.577 176.600 0.090 0.000 1.047 73 K CA 1.253 57.601 56.287 0.102 0.000 0.935 73 K CB -0.515 32.028 32.500 0.072 0.000 0.728 73 K HN 0.295 nan 8.250 nan 0.000 0.452 74 V N 1.190 121.174 119.914 0.118 0.000 2.295 74 V HA -0.277 3.843 4.120 0.000 0.000 0.246 74 V C 2.266 178.413 176.094 0.089 0.000 1.049 74 V CA 1.770 64.136 62.300 0.111 0.000 1.024 74 V CB -0.335 31.563 31.823 0.125 0.000 0.648 74 V HN 0.337 nan 8.190 nan 0.000 0.447 75 M N 0.387 120.037 119.600 0.083 0.000 2.175 75 M HA -0.033 4.447 4.480 0.000 0.000 0.264 75 M C 1.993 178.275 176.300 -0.029 0.000 1.063 75 M CA 1.992 57.295 55.300 0.005 0.000 1.119 75 M CB -0.574 31.849 32.600 -0.294 0.000 1.377 75 M HN 0.279 nan 8.290 nan 0.000 0.415 76 A N -0.445 122.385 122.820 0.017 0.000 1.873 76 A HA 0.101 4.421 4.320 0.000 0.000 0.215 76 A C 2.342 179.875 177.584 -0.085 0.000 1.186 76 A CA 1.735 53.757 52.037 -0.024 0.000 0.616 76 A CB -1.393 17.627 19.000 0.033 0.000 0.823 76 A HN 0.576 nan 8.150 nan 0.000 0.442 77 A N 0.007 122.805 122.820 -0.038 0.000 1.908 77 A HA 0.106 4.426 4.320 0.000 0.000 0.218 77 A C 2.504 180.076 177.584 -0.022 0.000 1.181 77 A CA 2.277 54.303 52.037 -0.020 0.000 0.627 77 A CB -1.052 17.957 19.000 0.015 0.000 0.818 77 A HN 1.076 nan 8.150 nan 0.000 0.445 78 A N -0.252 122.531 122.820 -0.062 0.000 1.902 78 A HA 0.167 4.487 4.320 0.000 0.000 0.217 78 A C 2.502 179.734 177.584 -0.587 0.000 1.181 78 A CA 2.074 54.035 52.037 -0.127 0.000 0.623 78 A CB -0.994 18.051 19.000 0.075 0.000 0.818 78 A HN 1.080 nan 8.150 nan 0.000 0.443 79 A N -0.534 121.685 122.820 -1.002 0.000 1.902 79 A HA -0.010 4.310 4.320 0.000 0.000 0.217 79 A C 2.218 179.482 177.584 -0.533 0.000 1.181 79 A CA 1.815 53.044 52.037 -1.346 0.000 0.623 79 A CB -0.906 17.560 19.000 -0.891 0.000 0.818 79 A HN 0.398 nan 8.150 nan 0.000 0.443 80 V N 0.097 119.842 119.914 -0.282 0.000 2.343 80 V HA -0.248 3.872 4.120 0.000 0.000 0.247 80 V C 2.544 178.599 176.094 -0.065 0.000 1.051 80 V CA 1.849 64.078 62.300 -0.119 0.000 1.036 80 V CB -0.790 31.001 31.823 -0.052 0.000 0.654 80 V HN 0.567 nan 8.190 nan 0.000 0.451 81 L N -0.017 121.180 121.223 -0.043 0.000 2.042 81 L HA -0.226 4.114 4.340 0.000 0.000 0.210 81 L C 2.630 179.488 176.870 -0.019 0.000 1.076 81 L CA 1.765 56.610 54.840 0.008 0.000 0.749 81 L CB -0.589 41.497 42.059 0.045 0.000 0.893 81 L HN 0.305 nan 8.230 nan 0.000 0.432 82 K N 0.469 120.822 120.400 -0.078 0.000 2.026 82 K HA -0.204 4.116 4.320 0.000 0.000 0.208 82 K C 2.058 178.663 176.600 0.009 0.000 1.048 82 K CA 1.609 57.899 56.287 0.006 0.000 0.929 82 K CB -0.266 32.276 32.500 0.071 0.000 0.713 82 K HN 0.282 nan 8.250 nan 0.000 0.439 83 Q N -0.040 119.742 119.800 -0.030 0.000 2.135 83 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 83 Q C 1.975 177.979 176.000 0.007 0.000 0.981 83 Q CA 1.910 57.709 55.803 -0.005 0.000 0.856 83 Q CB -0.261 28.465 28.738 -0.020 0.000 0.902 83 Q HN 0.571 nan 8.270 nan 0.000 0.425 84 S N 0.285 115.988 115.700 0.006 0.000 2.474 84 S HA -0.146 4.324 4.470 0.000 0.000 0.235 84 S C 1.446 176.054 174.600 0.014 0.000 0.997 84 S CA 0.895 59.103 58.200 0.014 0.000 0.949 84 S CB -0.106 63.107 63.200 0.022 0.000 0.766 84 S HN 0.338 nan 8.310 nan 0.000 0.517 85 E N 1.054 121.265 120.200 0.019 0.000 2.204 85 E HA -0.087 4.263 4.350 0.000 0.000 0.195 85 E C 1.727 178.339 176.600 0.020 0.000 0.990 85 E CA 1.531 57.944 56.400 0.022 0.000 0.821 85 E CB -0.173 29.548 29.700 0.034 0.000 0.750 85 E HN 0.936 nan 8.360 nan 0.000 0.477 86 T N -2.942 111.624 114.554 0.020 0.000 3.040 86 T HA 0.149 4.499 4.350 0.000 0.000 0.266 86 T C 0.503 175.212 174.700 0.014 0.000 1.005 86 T CA -0.367 61.743 62.100 0.018 0.000 0.906 86 T CB 0.401 69.281 68.868 0.021 0.000 1.082 86 T HN -0.110 nan 8.240 nan 0.000 0.531 87 Q N 1.113 120.921 119.800 0.013 0.000 2.616 87 Q HA 0.390 4.730 4.340 0.000 0.000 0.250 87 Q C 0.594 176.600 176.000 0.011 0.000 0.991 87 Q CA -0.416 55.394 55.803 0.011 0.000 0.707 87 Q CB 2.085 30.830 28.738 0.011 0.000 1.247 87 Q HN 0.243 nan 8.270 nan 0.000 0.491 88 K N 1.331 121.736 120.400 0.009 0.000 2.152 88 K HA -0.170 4.150 4.320 0.000 0.000 0.206 88 K C 1.073 177.679 176.600 0.009 0.000 1.048 88 K CA 1.528 57.820 56.287 0.007 0.000 0.933 88 K CB 0.494 32.997 32.500 0.005 0.000 0.721 88 K HN 0.400 nan 8.250 nan 0.000 0.447 89 Q N 0.257 120.063 119.800 0.009 0.000 2.280 89 Q HA 0.011 4.351 4.340 0.000 0.000 0.201 89 Q C 1.588 177.597 176.000 0.014 0.000 0.890 89 Q CA 0.045 55.855 55.803 0.011 0.000 0.947 89 Q CB 0.323 29.066 28.738 0.008 0.000 1.081 89 Q HN 0.242 nan 8.270 nan 0.000 0.502 90 L N 0.634 121.867 121.223 0.016 0.000 2.043 90 L HA -0.165 4.175 4.340 0.000 0.000 0.212 90 L C 1.800 178.686 176.870 0.027 0.000 1.075 90 L CA 1.688 56.539 54.840 0.018 0.000 0.752 90 L CB -0.461 41.609 42.059 0.017 0.000 0.891 90 L HN 0.204 nan 8.230 nan 0.000 0.432 91 L N -0.490 120.758 121.223 0.042 0.000 2.362 91 L HA -0.119 4.221 4.340 0.000 0.000 0.219 91 L C 1.434 178.333 176.870 0.049 0.000 1.134 91 L CA 0.440 55.319 54.840 0.067 0.000 0.807 91 L CB -0.621 41.502 42.059 0.106 0.000 0.927 91 L HN 0.383 nan 8.230 nan 0.000 0.447 92 N N -0.383 118.335 118.700 0.030 0.000 2.336 92 N HA -0.038 4.702 4.740 0.000 0.000 0.189 92 N C 0.659 176.172 175.510 0.005 0.000 1.113 92 N CA 0.139 53.199 53.050 0.017 0.000 0.858 92 N CB 0.134 38.629 38.487 0.013 0.000 0.970 92 N HN 0.383 nan 8.380 nan 0.000 0.471 93 Q N 2.475 122.279 119.800 0.006 0.000 2.274 93 Q HA 0.089 4.429 4.340 0.000 0.000 0.280 93 Q C -2.377 173.617 176.000 -0.009 0.000 1.047 93 Q CA -1.267 54.536 55.803 -0.000 0.000 0.907 93 Q CB 0.824 29.563 28.738 0.002 0.000 1.171 93 Q HN 0.060 nan 8.270 nan 0.000 0.381 94 P HA 0.151 nan 4.420 nan 0.000 0.282 94 P C -1.255 176.034 177.300 -0.019 0.000 1.249 94 P CA -0.326 62.761 63.100 -0.022 0.000 0.806 94 P CB 1.217 32.905 31.700 -0.021 0.000 0.984 95 V N 2.335 122.234 119.914 -0.026 0.000 2.531 95 V HA 0.212 4.332 4.120 0.000 0.000 0.301 95 V C 0.331 176.415 176.094 -0.017 0.000 1.034 95 V CA -0.725 61.563 62.300 -0.019 0.000 0.865 95 V CB 1.559 33.369 31.823 -0.021 0.000 0.995 95 V HN 0.496 nan 8.190 nan 0.000 0.424 96 E N 4.526 124.721 120.200 -0.009 0.000 2.376 96 E HA 0.216 4.566 4.350 0.000 0.000 0.266 96 E C -0.867 175.733 176.600 0.000 0.000 1.009 96 E CA -0.147 56.251 56.400 -0.003 0.000 0.902 96 E CB 0.844 30.544 29.700 -0.001 0.000 0.972 96 E HN 0.332 nan 8.360 nan 0.000 0.439 97 I N 4.209 124.783 120.570 0.007 0.000 2.354 97 I HA 0.229 4.399 4.170 0.000 0.000 0.286 97 I C 0.114 176.238 176.117 0.012 0.000 1.007 97 I CA -0.730 60.578 61.300 0.013 0.000 1.167 97 I CB 0.728 38.747 38.000 0.031 0.000 1.320 97 I HN 0.242 nan 8.210 nan 0.000 0.458 98 K N 7.405 127.809 120.400 0.007 0.000 2.156 98 K HA 0.474 4.794 4.320 0.000 0.000 0.250 98 K C -1.773 174.828 176.600 0.001 0.000 0.955 98 K CA -1.934 54.356 56.287 0.004 0.000 0.855 98 K CB 1.478 33.980 32.500 0.003 0.000 1.101 98 K HN 0.057 nan 8.250 nan 0.000 0.434 99 P HA -0.185 nan 4.420 nan 0.000 0.216 99 P C 0.901 178.200 177.300 -0.002 0.000 1.153 99 P CA 1.504 64.601 63.100 -0.004 0.000 0.858 99 P CB 0.201 31.898 31.700 -0.005 0.000 0.789 100 A N -0.461 122.360 122.820 0.000 0.000 2.067 100 A HA -0.179 4.141 4.320 0.000 0.000 0.219 100 A C 1.778 179.364 177.584 0.004 0.000 1.158 100 A CA 1.673 53.711 52.037 0.002 0.000 0.661 100 A CB -1.156 17.845 19.000 0.003 0.000 0.801 100 A HN 0.097 nan 8.150 nan 0.000 0.452 101 D N -0.118 120.285 120.400 0.004 0.000 2.224 101 D HA 0.026 4.666 4.640 0.000 0.000 0.205 101 D C 0.629 176.933 176.300 0.006 0.000 0.965 101 D CA 0.340 54.343 54.000 0.006 0.000 0.852 101 D CB -0.250 40.553 40.800 0.005 0.000 0.947 101 D HN 0.413 nan 8.370 nan 0.000 0.494 102 L N 1.479 122.703 121.223 0.002 0.000 2.499 102 L HA 0.058 4.398 4.340 0.000 0.000 0.273 102 L C 1.169 178.044 176.870 0.009 0.000 1.195 102 L CA -0.445 54.395 54.840 0.000 0.000 0.882 102 L CB 0.731 42.784 42.059 -0.010 0.000 1.133 102 L HN -0.125 nan 8.230 nan 0.000 0.483 103 V N 0.613 120.538 119.914 0.018 0.000 6.597 103 V HA 0.345 4.465 4.120 0.000 0.000 0.271 103 V C 0.952 177.073 176.094 0.045 0.000 1.646 103 V CA 0.038 62.358 62.300 0.032 0.000 0.583 103 V CB 0.574 32.421 31.823 0.040 0.000 1.516 103 V HN 0.853 nan 8.190 nan 0.000 0.369 104 N N -1.040 117.706 118.700 0.075 0.000 2.280 104 N HA 0.117 4.857 4.740 0.000 0.000 0.192 104 N C -0.421 175.205 175.510 0.194 0.000 1.109 104 N CA 0.261 53.372 53.050 0.101 0.000 0.855 104 N CB 0.403 38.942 38.487 0.087 0.000 0.974 104 N HN 0.883 nan 8.380 nan 0.000 0.482 105 Y N 0.716 121.024 120.300 0.015 0.000 2.265 105 Y HA 0.275 4.825 4.550 0.000 0.000 0.324 105 Y C -1.576 174.335 175.900 0.020 0.000 1.197 105 Y CA -0.799 57.313 58.100 0.020 0.000 1.318 105 Y CB 0.423 38.900 38.460 0.027 0.000 1.223 105 Y HN -0.018 nan 8.280 nan 0.000 0.419 106 N N 7.242 125.737 118.700 -0.342 0.000 2.646 106 N HA 0.152 4.892 4.740 0.000 0.000 0.303 106 N C -2.590 172.745 175.510 -0.292 0.000 1.921 106 N CA -1.071 51.844 53.050 -0.225 0.000 0.872 106 N CB 1.147 39.572 38.487 -0.104 0.000 1.327 106 N HN 0.448 nan 8.380 nan 0.000 0.492 107 P HA -0.048 nan 4.420 nan 0.000 0.220 107 P C 1.230 178.378 177.300 -0.252 0.000 1.148 107 P CA 0.801 63.695 63.100 -0.342 0.000 0.803 107 P CB 0.647 32.143 31.700 -0.341 0.000 0.782 108 I N -0.230 120.207 120.570 -0.220 0.000 2.685 108 I HA 0.073 4.243 4.170 0.000 0.000 0.251 108 I C 2.592 178.667 176.117 -0.070 0.000 1.102 108 I CA 0.714 61.909 61.300 -0.175 0.000 1.442 108 I CB -2.050 35.846 38.000 -0.173 0.000 1.194 108 I HN -0.122 nan 8.210 nan 0.000 0.448 109 A N 0.911 123.707 122.820 -0.040 0.000 1.948 109 A HA -0.234 4.086 4.320 0.000 0.000 0.220 109 A C 2.174 179.733 177.584 -0.043 0.000 1.177 109 A CA 1.809 53.851 52.037 0.008 0.000 0.636 109 A CB -0.801 18.193 19.000 -0.010 0.000 0.815 109 A HN 0.495 nan 8.150 nan 0.000 0.449 110 E N -0.226 119.912 120.200 -0.103 0.000 2.209 110 E HA -0.198 4.152 4.350 0.000 0.000 0.196 110 E C 1.791 178.292 176.600 -0.166 0.000 0.993 110 E CA 1.318 57.649 56.400 -0.115 0.000 0.819 110 E CB -0.108 29.520 29.700 -0.121 0.000 0.745 110 E HN 0.665 nan 8.360 nan 0.000 0.477 111 K N -0.218 120.010 120.400 -0.287 0.000 2.288 111 K HA -0.046 4.274 4.320 0.000 0.000 0.201 111 K C 1.043 177.308 176.600 -0.558 0.000 1.048 111 K CA 0.755 56.758 56.287 -0.474 0.000 0.956 111 K CB 0.173 32.275 32.500 -0.664 0.000 0.746 111 K HN 0.257 nan 8.250 nan 0.000 0.461 112 H N -0.174 118.862 119.070 -0.056 0.000 2.674 112 H HA 0.176 4.732 4.556 0.000 0.000 0.274 112 H C 0.021 175.328 175.328 -0.036 0.000 1.121 112 H CA -0.371 55.650 56.048 -0.045 0.000 1.132 112 H CB 0.268 30.001 29.762 -0.048 0.000 1.606 112 H HN -0.158 nan 8.280 nan 0.000 0.558 113 V N 2.717 122.644 119.914 0.021 0.000 2.788 113 V HA -0.127 3.993 4.120 0.000 0.000 0.307 113 V C 1.083 177.185 176.094 0.014 0.000 1.069 113 V CA 0.413 62.720 62.300 0.012 0.000 1.173 113 V CB 0.313 32.127 31.823 -0.014 0.000 0.925 113 V HN 0.636 nan 8.190 nan 0.000 0.492 114 N N 1.810 120.518 118.700 0.013 0.000 2.778 114 N HA -0.162 4.578 4.740 0.000 0.000 0.249 114 N C 0.276 175.797 175.510 0.018 0.000 1.069 114 N CA 1.386 54.442 53.050 0.011 0.000 0.831 114 N CB -1.005 37.484 38.487 0.004 0.000 1.142 114 N HN 0.958 nan 8.380 nan 0.000 0.573 115 G N -1.271 107.549 108.800 0.033 0.000 3.257 115 G HA2 0.746 4.706 3.960 0.000 0.000 0.205 115 G HA3 0.746 4.706 3.960 0.000 0.000 0.205 115 G C -0.397 174.516 174.900 0.022 0.000 1.234 115 G CA 0.471 45.592 45.100 0.035 0.000 0.918 115 G HN 0.309 nan 8.290 nan 0.000 0.602 116 T N -2.634 111.921 114.554 0.001 0.000 2.901 116 T HA 0.761 5.112 4.350 0.000 0.000 0.293 116 T C -0.553 174.084 174.700 -0.104 0.000 1.084 116 T CA -0.680 61.400 62.100 -0.033 0.000 1.008 116 T CB 2.015 70.864 68.868 -0.032 0.000 1.170 116 T HN 0.414 nan 8.240 nan 0.000 0.509 117 M N 1.869 121.401 119.600 -0.113 0.000 2.518 117 M HA 0.476 4.956 4.480 0.000 0.000 0.300 117 M C 0.147 176.385 176.300 -0.104 0.000 1.175 117 M CA -0.840 54.352 55.300 -0.180 0.000 0.890 117 M CB 2.893 35.380 32.600 -0.188 0.000 1.710 117 M HN 1.006 nan 8.290 nan 0.000 0.453 118 T N -1.051 113.446 114.554 -0.096 0.000 2.849 118 T HA 0.401 4.751 4.350 0.000 0.000 0.284 118 T C 1.041 175.719 174.700 -0.037 0.000 1.004 118 T CA -0.759 61.313 62.100 -0.047 0.000 1.021 118 T CB 0.740 69.595 68.868 -0.022 0.000 1.013 118 T HN 0.646 nan 8.240 nan 0.000 0.527 119 L N 1.067 122.283 121.223 -0.012 0.000 2.131 119 L HA -0.048 4.292 4.340 0.000 0.000 0.210 119 L C 3.120 179.993 176.870 0.005 0.000 1.092 119 L CA 1.513 56.349 54.840 -0.008 0.000 0.759 119 L CB -0.971 41.094 42.059 0.009 0.000 0.903 119 L HN 0.968 nan 8.230 nan 0.000 0.435 120 A N -0.033 122.825 122.820 0.065 0.000 1.877 120 A HA -0.240 4.080 4.320 0.000 0.000 0.216 120 A C 2.177 179.771 177.584 0.017 0.000 1.186 120 A CA 1.770 53.901 52.037 0.157 0.000 0.620 120 A CB -0.453 18.680 19.000 0.222 0.000 0.822 120 A HN 0.438 nan 8.150 nan 0.000 0.443 121 E N -0.290 119.899 120.200 -0.019 0.000 2.085 121 E HA -0.173 4.177 4.350 0.000 0.000 0.194 121 E C 1.980 178.506 176.600 -0.123 0.000 0.994 121 E CA 1.272 57.629 56.400 -0.071 0.000 0.801 121 E CB -0.317 29.316 29.700 -0.111 0.000 0.743 121 E HN 0.625 nan 8.360 nan 0.000 0.453 122 L N 0.634 121.786 121.223 -0.118 0.000 2.046 122 L HA -0.196 4.145 4.340 0.000 0.000 0.208 122 L C 2.553 179.305 176.870 -0.197 0.000 1.077 122 L CA 0.906 55.674 54.840 -0.120 0.000 0.747 122 L CB -0.286 41.724 42.059 -0.083 0.000 0.896 122 L HN 0.045 nan 8.230 nan 0.000 0.432 123 S N -0.117 115.398 115.700 -0.309 0.000 2.356 123 S HA -0.173 4.297 4.470 0.000 0.000 0.223 123 S C 2.216 176.319 174.600 -0.827 0.000 1.032 123 S CA 1.233 59.087 58.200 -0.577 0.000 1.005 123 S CB -0.374 62.348 63.200 -0.797 0.000 0.867 123 S HN 0.498 nan 8.310 nan 0.000 0.449 124 A N 1.597 123.873 122.820 -0.906 0.000 1.902 124 A HA 0.098 4.418 4.320 0.000 0.000 0.217 124 A C 2.350 179.820 177.584 -0.190 0.000 1.181 124 A CA 1.743 53.362 52.037 -0.696 0.000 0.623 124 A CB -1.093 17.708 19.000 -0.331 0.000 0.818 124 A HN 0.512 nan 8.150 nan 0.000 0.443 125 A N -0.115 122.642 122.820 -0.104 0.000 1.877 125 A HA 0.157 4.478 4.320 0.000 0.000 0.216 125 A C 2.525 180.151 177.584 0.070 0.000 1.186 125 A CA 2.152 54.217 52.037 0.047 0.000 0.620 125 A CB -1.061 17.919 19.000 -0.033 0.000 0.822 125 A HN 1.046 nan 8.150 nan 0.000 0.443 126 A N -0.318 122.478 122.820 -0.040 0.000 1.877 126 A HA -0.042 4.278 4.320 0.000 0.000 0.216 126 A C 2.215 179.795 177.584 -0.006 0.000 1.186 126 A CA 1.571 53.600 52.037 -0.013 0.000 0.620 126 A CB -0.603 18.364 19.000 -0.054 0.000 0.822 126 A HN 0.466 nan 8.150 nan 0.000 0.443 127 L N -1.277 119.892 121.223 -0.091 0.000 2.044 127 L HA -0.182 4.158 4.340 0.000 0.000 0.205 127 L C 2.821 179.673 176.870 -0.029 0.000 1.075 127 L CA 1.520 56.328 54.840 -0.054 0.000 0.747 127 L CB -0.483 41.520 42.059 -0.094 0.000 0.903 127 L HN 0.486 nan 8.230 nan 0.000 0.435 128 Q N -1.760 118.006 119.800 -0.057 0.000 2.339 128 Q HA -0.032 4.308 4.340 0.000 0.000 0.205 128 Q C 1.070 176.806 176.000 -0.440 0.000 0.925 128 Q CA 0.838 56.518 55.803 -0.205 0.000 0.898 128 Q CB 0.419 29.025 28.738 -0.221 0.000 1.013 128 Q HN 0.501 nan 8.270 nan 0.000 0.504 129 Y N -1.229 119.093 120.300 0.037 0.000 2.500 129 Y HA 0.263 4.813 4.550 -0.000 0.000 0.246 129 Y C 0.712 176.718 175.900 0.176 0.000 1.146 129 Y CA -0.245 57.907 58.100 0.087 0.000 1.230 129 Y CB 1.192 39.676 38.460 0.041 0.000 1.214 129 Y HN -0.178 nan 8.280 nan 0.000 0.526 130 S N 1.464 117.299 115.700 0.224 0.000 3.698 130 S HA -0.211 4.259 4.470 0.000 0.000 0.338 130 S C -0.220 174.566 174.600 0.310 0.000 1.089 130 S CA 0.554 58.882 58.200 0.213 0.000 0.991 130 S CB -1.285 62.010 63.200 0.159 0.000 0.909 130 S HN 0.578 nan 8.310 nan 0.000 0.485 131 D N 0.829 121.363 120.400 0.223 0.000 2.382 131 D HA 0.136 4.776 4.640 0.000 0.000 0.259 131 D C 1.233 177.609 176.300 0.127 0.000 1.224 131 D CA -0.151 53.935 54.000 0.143 0.000 0.894 131 D CB 0.395 41.220 40.800 0.041 0.000 1.127 131 D HN 0.356 nan 8.370 nan 0.000 0.487 132 N N 2.112 120.907 118.700 0.158 0.000 2.270 132 N HA -0.100 4.640 4.740 0.000 0.000 0.181 132 N C 1.524 177.072 175.510 0.063 0.000 1.016 132 N CA 0.841 53.961 53.050 0.116 0.000 0.870 132 N CB -0.042 38.530 38.487 0.141 0.000 0.979 132 N HN 0.430 nan 8.380 nan 0.000 0.431 133 T N 0.747 115.326 114.554 0.042 0.000 2.746 133 T HA -0.038 4.312 4.350 0.000 0.000 0.267 133 T C 1.954 176.662 174.700 0.013 0.000 1.039 133 T CA 1.283 63.395 62.100 0.021 0.000 1.142 133 T CB -0.284 68.588 68.868 0.005 0.000 0.866 133 T HN 0.305 nan 8.240 nan 0.000 0.444 134 A N 1.585 124.410 122.820 0.009 0.000 1.902 134 A HA -0.096 4.224 4.320 0.000 0.000 0.217 134 A C 2.246 179.827 177.584 -0.005 0.000 1.181 134 A CA 1.938 53.970 52.037 -0.008 0.000 0.623 134 A CB -0.708 18.279 19.000 -0.022 0.000 0.818 134 A HN 0.417 nan 8.150 nan 0.000 0.443 135 M N 0.762 120.371 119.600 0.015 0.000 2.082 135 M HA -0.171 4.309 4.480 0.000 0.000 0.258 135 M C 1.390 177.704 176.300 0.023 0.000 1.069 135 M CA 2.073 57.386 55.300 0.023 0.000 1.102 135 M CB -0.947 31.681 32.600 0.046 0.000 1.336 135 M HN 0.395 nan 8.290 nan 0.000 0.404 136 N N 0.166 118.881 118.700 0.025 0.000 2.205 136 N HA -0.143 4.598 4.740 0.000 0.000 0.186 136 N C 1.518 177.036 175.510 0.014 0.000 1.015 136 N CA 1.140 54.203 53.050 0.023 0.000 0.862 136 N CB -0.326 38.174 38.487 0.023 0.000 0.986 136 N HN 0.351 nan 8.380 nan 0.000 0.429 137 K N 0.875 121.278 120.400 0.005 0.000 2.097 137 K HA 0.061 4.381 4.320 0.000 0.000 0.205 137 K C 2.162 178.758 176.600 -0.006 0.000 1.050 137 K CA 0.399 56.685 56.287 -0.003 0.000 0.938 137 K CB -0.607 31.886 32.500 -0.011 0.000 0.718 137 K HN 0.257 nan 8.250 nan 0.000 0.442 138 L N 0.499 121.716 121.223 -0.011 0.000 2.017 138 L HA -0.146 4.194 4.340 0.000 0.000 0.208 138 L C 2.436 179.305 176.870 -0.001 0.000 1.073 138 L CA 1.102 55.932 54.840 -0.016 0.000 0.745 138 L CB -0.527 41.517 42.059 -0.024 0.000 0.894 138 L HN 0.054 nan 8.230 nan 0.000 0.432 139 I N 0.082 120.662 120.570 0.016 0.000 2.163 139 I HA -0.308 3.863 4.170 0.000 0.000 0.243 139 I C 2.846 178.977 176.117 0.024 0.000 1.085 139 I CA 1.259 62.577 61.300 0.030 0.000 1.347 139 I CB -0.494 37.532 38.000 0.042 0.000 1.044 139 I HN 0.215 nan 8.210 nan 0.000 0.408 140 A N 0.262 123.092 122.820 0.017 0.000 1.908 140 A HA -0.305 4.015 4.320 0.000 0.000 0.218 140 A C 2.240 179.830 177.584 0.010 0.000 1.181 140 A CA 2.071 54.116 52.037 0.014 0.000 0.627 140 A CB -0.676 18.330 19.000 0.010 0.000 0.818 140 A HN 0.456 nan 8.150 nan 0.000 0.445 141 Q N -0.099 119.703 119.800 0.004 0.000 2.291 141 Q HA -0.006 4.334 4.340 0.000 0.000 0.206 141 Q C 1.381 177.382 176.000 0.001 0.000 0.976 141 Q CA 1.453 57.256 55.803 -0.001 0.000 0.875 141 Q CB -0.511 28.222 28.738 -0.009 0.000 0.927 141 Q HN 0.650 nan 8.270 nan 0.000 0.450 142 L N -1.588 119.638 121.223 0.005 0.000 2.607 142 L HA 0.344 4.684 4.340 0.000 0.000 0.228 142 L C 1.106 177.994 176.870 0.030 0.000 1.123 142 L CA 0.347 55.194 54.840 0.012 0.000 0.890 142 L CB 0.137 42.202 42.059 0.010 0.000 1.103 142 L HN 0.423 nan 8.230 nan 0.000 0.468 143 G N -0.294 108.522 108.800 0.026 0.000 2.141 143 G HA2 -0.019 3.942 3.960 0.000 0.000 0.231 143 G HA3 -0.019 3.942 3.960 0.000 0.000 0.231 143 G C 0.524 175.445 174.900 0.034 0.000 0.984 143 G CA -0.103 45.015 45.100 0.030 0.000 0.660 143 G HN 0.849 nan 8.290 nan 0.000 0.525 144 G N -1.709 107.114 108.800 0.038 0.000 2.479 144 G HA2 0.333 4.293 3.960 0.000 0.000 0.686 144 G HA3 0.333 4.293 3.960 0.000 0.000 0.686 144 G C -1.140 173.796 174.900 0.060 0.000 1.295 144 G CA 0.153 45.279 45.100 0.042 0.000 0.922 144 G HN 0.437 nan 8.290 nan 0.000 0.582 145 P HA -0.095 nan 4.420 nan 0.000 0.216 145 P C 2.103 179.470 177.300 0.112 0.000 1.154 145 P CA 2.508 65.659 63.100 0.084 0.000 0.865 145 P CB -0.117 31.616 31.700 0.057 0.000 0.789 146 G N -0.797 108.055 108.800 0.087 0.000 2.479 146 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 146 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 146 G C 1.714 176.681 174.900 0.112 0.000 1.115 146 G CA 0.870 46.027 45.100 0.096 0.000 0.757 146 G HN 0.393 nan 8.290 nan 0.000 0.560 147 G N 0.293 109.154 108.800 0.102 0.000 2.421 147 G HA2 -0.064 3.896 3.960 0.000 0.000 0.217 147 G HA3 -0.064 3.896 3.960 0.000 0.000 0.217 147 G C 1.691 176.676 174.900 0.141 0.000 1.143 147 G CA 1.079 46.240 45.100 0.102 0.000 0.784 147 G HN 0.323 nan 8.290 nan 0.000 0.541 148 V N 1.028 121.041 119.914 0.165 0.000 2.323 148 V HA -0.146 3.975 4.120 0.000 0.000 0.244 148 V C 3.101 179.362 176.094 0.278 0.000 1.041 148 V CA 2.243 64.671 62.300 0.214 0.000 1.025 148 V CB -1.036 30.943 31.823 0.259 0.000 0.656 148 V HN 0.348 nan 8.190 nan 0.000 0.451 149 T N 0.814 115.574 114.554 0.344 0.000 2.720 149 T HA -0.201 4.149 4.350 0.000 0.000 0.268 149 T C 2.095 176.912 174.700 0.195 0.000 1.037 149 T CA 1.712 64.025 62.100 0.356 0.000 1.144 149 T CB -0.485 68.542 68.868 0.266 0.000 0.864 149 T HN 0.568 nan 8.240 nan 0.000 0.444 150 A N 1.172 124.088 122.820 0.160 0.000 1.908 150 A HA -0.065 4.256 4.320 0.000 0.000 0.218 150 A C 2.022 179.672 177.584 0.110 0.000 1.181 150 A CA 1.537 53.643 52.037 0.115 0.000 0.627 150 A CB -0.986 18.080 19.000 0.110 0.000 0.818 150 A HN 0.502 nan 8.150 nan 0.000 0.445 151 F N 1.069 121.019 119.950 0.000 0.000 2.134 151 F HA -0.033 4.494 4.527 0.000 0.000 0.299 151 F C 2.471 178.230 175.800 -0.068 0.000 1.097 151 F CA 1.068 59.048 58.000 -0.032 0.000 1.264 151 F CB -0.549 38.423 39.000 -0.047 0.000 1.001 151 F HN 0.248 nan 8.300 nan 0.000 0.479 152 A N 1.154 123.845 122.820 -0.215 0.000 1.883 152 A HA -0.207 4.113 4.320 0.000 0.000 0.217 152 A C 2.333 179.769 177.584 -0.245 0.000 1.186 152 A CA 1.690 53.518 52.037 -0.349 0.000 0.624 152 A CB -0.671 18.167 19.000 -0.270 0.000 0.822 152 A HN 0.358 nan 8.150 nan 0.000 0.444 153 R N -0.398 120.038 120.500 -0.106 0.000 2.096 153 R HA -0.078 4.263 4.340 0.000 0.000 0.235 153 R C 2.348 178.578 176.300 -0.118 0.000 1.127 153 R CA 1.397 57.457 56.100 -0.067 0.000 0.968 153 R CB -1.225 29.072 30.300 -0.005 0.000 0.861 153 R HN 0.549 nan 8.270 nan 0.000 0.440 154 A N 1.642 124.359 122.820 -0.171 0.000 2.015 154 A HA -0.087 4.233 4.320 0.000 0.000 0.219 154 A C 2.026 179.472 177.584 -0.230 0.000 1.163 154 A CA 1.240 53.178 52.037 -0.165 0.000 0.646 154 A CB -0.478 18.448 19.000 -0.124 0.000 0.806 154 A HN 0.451 nan 8.150 nan 0.000 0.448 155 I N -5.071 115.270 120.570 -0.382 0.000 3.861 155 I HA 0.520 4.690 4.170 0.000 0.000 0.329 155 I C 1.042 177.047 176.117 -0.186 0.000 1.321 155 I CA 0.539 61.651 61.300 -0.314 0.000 1.126 155 I CB -0.010 37.705 38.000 -0.475 0.000 1.018 155 I HN 0.297 nan 8.210 nan 0.000 0.407 156 G N 1.367 110.081 108.800 -0.144 0.000 2.141 156 G HA2 -0.259 3.701 3.960 0.000 0.000 0.231 156 G HA3 -0.259 3.701 3.960 0.000 0.000 0.231 156 G C -0.231 174.635 174.900 -0.056 0.000 0.984 156 G CA 0.187 45.240 45.100 -0.079 0.000 0.660 156 G HN 0.558 nan 8.290 nan 0.000 0.525 157 D N 0.729 121.085 120.400 -0.074 0.000 2.380 157 D HA 0.418 5.058 4.640 0.000 0.000 0.230 157 D C 1.214 177.529 176.300 0.025 0.000 1.154 157 D CA -0.327 53.663 54.000 -0.017 0.000 0.859 157 D CB 0.560 41.340 40.800 -0.033 0.000 1.045 157 D HN 0.491 nan 8.370 nan 0.000 0.495 158 E N 1.368 121.591 120.200 0.039 0.000 2.478 158 E HA 0.018 4.368 4.350 0.000 0.000 0.194 158 E C 0.911 177.556 176.600 0.075 0.000 1.045 158 E CA 0.361 56.789 56.400 0.047 0.000 0.868 158 E CB 0.665 30.382 29.700 0.029 0.000 0.885 158 E HN 0.386 nan 8.360 nan 0.000 0.505 159 T N 0.377 114.995 114.554 0.107 0.000 3.045 159 T HA 0.043 4.393 4.350 0.000 0.000 0.239 159 T C 0.340 175.130 174.700 0.150 0.000 1.008 159 T CA -0.357 61.809 62.100 0.110 0.000 1.143 159 T CB -0.132 68.802 68.868 0.111 0.000 0.894 159 T HN 0.097 nan 8.240 nan 0.000 0.451 160 F N 5.221 125.197 119.950 0.044 0.000 2.635 160 F HA 0.135 4.662 4.527 0.000 0.000 0.379 160 F C 0.578 176.403 175.800 0.042 0.000 1.094 160 F CA -0.357 57.675 58.000 0.054 0.000 1.300 160 F CB 0.373 39.412 39.000 0.065 0.000 1.035 160 F HN 0.068 nan 8.300 nan 0.000 0.581 161 R N 6.238 126.464 120.500 -0.457 0.000 2.533 161 R HA 0.648 4.989 4.340 0.000 0.000 0.288 161 R C -2.358 173.611 176.300 -0.551 0.000 1.039 161 R CA -1.205 54.716 56.100 -0.297 0.000 0.909 161 R CB 1.380 31.611 30.300 -0.114 0.000 1.195 161 R HN 0.651 nan 8.270 nan 0.000 0.438 162 L N 2.727 123.783 121.223 -0.278 0.000 2.296 162 L HA 0.403 4.743 4.340 0.000 0.000 0.286 162 L C -0.242 176.609 176.870 -0.031 0.000 1.023 162 L CA 0.161 54.911 54.840 -0.150 0.000 0.812 162 L CB 1.605 43.715 42.059 0.084 0.000 1.223 162 L HN 0.813 nan 8.230 nan 0.000 0.421 163 D N 3.491 123.863 120.400 -0.048 0.000 2.469 163 D HA 0.180 4.820 4.640 0.000 0.000 0.240 163 D C 0.250 176.548 176.300 -0.005 0.000 1.087 163 D CA 0.235 54.222 54.000 -0.021 0.000 0.876 163 D CB 1.074 41.850 40.800 -0.039 0.000 1.160 163 D HN 0.439 nan 8.370 nan 0.000 0.497 164 R N 0.386 120.883 120.500 -0.006 0.000 2.888 164 R HA 0.390 4.731 4.340 0.000 0.000 0.264 164 R C -0.030 176.280 176.300 0.017 0.000 1.045 164 R CA -0.539 55.564 56.100 0.005 0.000 0.962 164 R CB 1.888 32.187 30.300 -0.003 0.000 1.210 164 R HN -0.063 nan 8.270 nan 0.000 0.479 165 T N -1.667 112.899 114.554 0.021 0.000 2.810 165 T HA 0.287 4.637 4.350 0.000 0.000 0.277 165 T C 0.121 174.837 174.700 0.027 0.000 0.973 165 T CA -0.934 61.183 62.100 0.028 0.000 0.949 165 T CB 0.753 69.637 68.868 0.026 0.000 1.075 165 T HN 0.235 nan 8.240 nan 0.000 0.537 166 E N 2.091 122.311 120.200 0.034 0.000 2.354 166 E HA 0.204 4.554 4.350 0.000 0.000 0.269 166 E C -1.554 175.066 176.600 0.034 0.000 1.036 166 E CA -2.100 54.322 56.400 0.038 0.000 0.876 166 E CB 1.230 30.959 29.700 0.050 0.000 1.009 166 E HN 0.514 nan 8.360 nan 0.000 0.416 167 P HA -0.006 nan 4.420 nan 0.000 0.257 167 P C 1.017 178.332 177.300 0.025 0.000 1.241 167 P CA 0.516 63.636 63.100 0.034 0.000 0.816 167 P CB 0.180 31.901 31.700 0.036 0.000 1.150 168 T N -1.010 113.556 114.554 0.020 0.000 3.007 168 T HA -0.122 4.228 4.350 0.000 0.000 0.270 168 T C 1.686 176.392 174.700 0.009 0.000 1.107 168 T CA 0.838 62.947 62.100 0.015 0.000 1.118 168 T CB -1.326 67.549 68.868 0.012 0.000 0.889 168 T HN 0.073 nan 8.240 nan 0.000 0.506 169 L N -0.146 121.081 121.223 0.007 0.000 2.549 169 L HA 0.245 4.585 4.340 0.000 0.000 0.230 169 L C 1.366 178.232 176.870 -0.006 0.000 1.162 169 L CA 1.180 56.017 54.840 -0.006 0.000 0.834 169 L CB -1.049 41.008 42.059 -0.004 0.000 0.947 169 L HN 0.119 nan 8.230 nan 0.000 0.452 170 N N -0.102 118.603 118.700 0.009 0.000 2.235 170 N HA 0.005 4.746 4.740 0.000 0.000 0.209 170 N C 1.431 176.962 175.510 0.034 0.000 1.122 170 N CA 0.904 53.963 53.050 0.015 0.000 0.845 170 N CB 0.147 38.645 38.487 0.017 0.000 1.004 170 N HN 0.658 nan 8.380 nan 0.000 0.499 171 T N -1.221 113.355 114.554 0.035 0.000 2.833 171 T HA -0.055 4.295 4.350 0.000 0.000 0.269 171 T C 1.316 176.092 174.700 0.127 0.000 1.054 171 T CA 1.031 63.175 62.100 0.075 0.000 1.135 171 T CB -0.222 68.679 68.868 0.055 0.000 0.869 171 T HN 0.219 nan 8.240 nan 0.000 0.466 172 A N 0.692 123.536 122.820 0.040 0.000 2.822 172 A HA -0.128 4.192 4.320 0.000 0.000 0.287 172 A C 0.340 177.838 177.584 -0.143 0.000 1.479 172 A CA 0.667 52.703 52.037 -0.002 0.000 0.779 172 A CB -2.771 16.276 19.000 0.079 0.000 1.022 172 A HN 0.743 nan 8.150 nan 0.000 0.532 173 I N 0.526 120.979 120.570 -0.195 0.000 2.533 173 I HA 0.192 4.362 4.170 0.000 0.000 0.284 173 I C -1.701 174.128 176.117 -0.480 0.000 1.109 173 I CA -1.723 59.306 61.300 -0.452 0.000 1.412 173 I CB 0.533 38.421 38.000 -0.186 0.000 1.396 173 I HN 0.116 nan 8.210 nan 0.000 0.543 174 P HA 0.032 nan 4.420 nan 0.000 0.265 174 P C 0.802 177.934 177.300 -0.278 0.000 1.193 174 P CA 0.679 63.531 63.100 -0.415 0.000 0.765 174 P CB 0.632 32.096 31.700 -0.393 0.000 0.823 175 G N 1.937 110.596 108.800 -0.235 0.000 2.199 175 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 175 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 175 G C 0.187 174.995 174.900 -0.152 0.000 0.982 175 G CA -0.006 44.987 45.100 -0.177 0.000 0.632 175 G HN 0.627 nan 8.290 nan 0.000 0.529 176 D N 1.348 121.650 120.400 -0.163 0.000 2.317 176 D HA 0.425 5.065 4.640 0.000 0.000 0.252 176 D C -0.245 175.980 176.300 -0.125 0.000 1.174 176 D CA -1.597 52.326 54.000 -0.129 0.000 0.866 176 D CB 1.472 42.197 40.800 -0.125 0.000 1.127 176 D HN 0.194 nan 8.370 nan 0.000 0.467 177 P HA 0.009 nan 4.420 nan 0.000 0.236 177 P C 0.099 177.338 177.300 -0.102 0.000 1.177 177 P CA 0.096 63.136 63.100 -0.099 0.000 0.773 177 P CB 0.402 32.056 31.700 -0.078 0.000 0.878 178 R N 1.780 122.224 120.500 -0.094 0.000 2.570 178 R HA 0.039 4.379 4.340 0.000 0.000 0.277 178 R C 0.162 176.389 176.300 -0.121 0.000 1.039 178 R CA 0.144 56.188 56.100 -0.093 0.000 1.065 178 R CB -0.355 29.904 30.300 -0.069 0.000 0.964 178 R HN 0.108 nan 8.270 nan 0.000 0.428 179 D N 0.595 120.902 120.400 -0.156 0.000 2.746 179 D HA -0.145 4.495 4.640 0.000 0.000 0.236 179 D C -0.307 175.859 176.300 -0.223 0.000 1.129 179 D CA 1.704 55.584 54.000 -0.199 0.000 0.691 179 D CB -1.003 39.723 40.800 -0.124 0.000 1.077 179 D HN 0.744 nan 8.370 nan 0.000 0.432 180 T N -3.764 110.646 114.554 -0.240 0.000 2.916 180 T HA 0.758 5.108 4.350 0.000 0.000 0.292 180 T C -0.002 174.591 174.700 -0.178 0.000 1.064 180 T CA -0.476 61.510 62.100 -0.190 0.000 1.011 180 T CB 3.562 72.350 68.868 -0.133 0.000 1.152 180 T HN 0.038 nan 8.240 nan 0.000 0.510 181 T N 0.047 114.569 114.554 -0.053 0.000 2.681 181 T HA 0.732 5.082 4.350 0.000 0.000 0.296 181 T C -0.890 173.931 174.700 0.202 0.000 1.157 181 T CA -0.230 61.921 62.100 0.086 0.000 1.025 181 T CB 1.400 70.388 68.868 0.200 0.000 1.441 181 T HN 1.217 nan 8.240 nan 0.000 0.504 182 T N 0.223 114.921 114.554 0.240 0.000 2.945 182 T HA 0.570 4.920 4.350 0.000 0.000 0.286 182 T C -2.132 172.755 174.700 0.311 0.000 1.025 182 T CA -1.731 60.547 62.100 0.296 0.000 1.039 182 T CB 1.294 70.275 68.868 0.188 0.000 1.068 182 T HN 0.267 nan 8.240 nan 0.000 0.497 183 P HA -0.082 nan 4.420 nan 0.000 0.215 183 P C 1.709 179.043 177.300 0.057 0.000 1.153 183 P CA 0.798 63.950 63.100 0.086 0.000 0.853 183 P CB 0.083 31.793 31.700 0.016 0.000 0.788 184 R N -0.129 120.420 120.500 0.081 0.000 2.083 184 R HA -0.145 4.195 4.340 0.000 0.000 0.237 184 R C 2.048 178.383 176.300 0.058 0.000 1.137 184 R CA 1.909 58.041 56.100 0.053 0.000 0.951 184 R CB -0.880 29.451 30.300 0.053 0.000 0.851 184 R HN 0.085 nan 8.270 nan 0.000 0.434 185 A N 0.558 123.433 122.820 0.092 0.000 1.898 185 A HA -0.176 4.144 4.320 0.000 0.000 0.216 185 A C 2.050 179.695 177.584 0.102 0.000 1.181 185 A CA 1.402 53.497 52.037 0.096 0.000 0.620 185 A CB -0.407 18.669 19.000 0.126 0.000 0.819 185 A HN 0.382 nan 8.150 nan 0.000 0.442 186 M N 0.055 119.736 119.600 0.136 0.000 2.229 186 M HA 0.059 4.539 4.480 0.000 0.000 0.264 186 M C 2.103 178.429 176.300 0.043 0.000 1.063 186 M CA 1.394 56.772 55.300 0.131 0.000 1.114 186 M CB -0.586 32.131 32.600 0.195 0.000 1.387 186 M HN 0.382 nan 8.290 nan 0.000 0.420 187 A N -0.742 122.081 122.820 0.005 0.000 1.873 187 A HA -0.210 4.111 4.320 0.000 0.000 0.215 187 A C 2.065 179.637 177.584 -0.020 0.000 1.186 187 A CA 1.900 53.919 52.037 -0.029 0.000 0.616 187 A CB -0.897 18.077 19.000 -0.043 0.000 0.823 187 A HN 0.562 nan 8.150 nan 0.000 0.442 188 Q N -0.247 119.551 119.800 -0.005 0.000 2.061 188 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 188 Q C 2.030 178.022 176.000 -0.013 0.000 0.984 188 Q CA 2.770 58.567 55.803 -0.010 0.000 0.846 188 Q CB -1.043 27.695 28.738 -0.000 0.000 0.902 188 Q HN 0.540 nan 8.270 nan 0.000 0.421 189 T N 0.848 115.402 114.554 0.000 0.000 2.708 189 T HA -0.135 4.215 4.350 0.000 0.000 0.266 189 T C 1.601 176.301 174.700 -0.000 0.000 1.037 189 T CA 1.241 63.335 62.100 -0.010 0.000 1.146 189 T CB -0.439 68.427 68.868 -0.003 0.000 0.865 189 T HN 0.248 nan 8.240 nan 0.000 0.435 190 L N 1.442 122.670 121.223 0.009 0.000 2.042 190 L HA -0.042 4.298 4.340 0.000 0.000 0.210 190 L C 2.548 179.406 176.870 -0.019 0.000 1.076 190 L CA 1.686 56.530 54.840 0.006 0.000 0.749 190 L CB -0.517 41.541 42.059 -0.001 0.000 0.893 190 L HN 0.050 nan 8.230 nan 0.000 0.432 191 R N -0.758 119.718 120.500 -0.040 0.000 2.070 191 R HA -0.160 4.180 4.340 0.000 0.000 0.233 191 R C 2.117 178.387 176.300 -0.050 0.000 1.137 191 R CA 1.692 57.755 56.100 -0.061 0.000 0.945 191 R CB -0.389 29.872 30.300 -0.065 0.000 0.845 191 R HN 0.501 nan 8.270 nan 0.000 0.430 192 Q N 0.487 120.266 119.800 -0.036 0.000 2.124 192 Q HA -0.124 4.217 4.340 0.000 0.000 0.202 192 Q C 2.308 178.297 176.000 -0.018 0.000 0.977 192 Q CA 1.190 56.973 55.803 -0.032 0.000 0.850 192 Q CB -0.189 28.532 28.738 -0.029 0.000 0.901 192 Q HN 0.413 nan 8.270 nan 0.000 0.429 193 L N 0.092 121.320 121.223 0.008 0.000 2.072 193 L HA -0.117 4.223 4.340 0.000 0.000 0.205 193 L C 2.400 179.292 176.870 0.036 0.000 1.079 193 L CA 1.715 56.584 54.840 0.049 0.000 0.752 193 L CB -0.443 41.669 42.059 0.087 0.000 0.906 193 L HN 0.307 nan 8.230 nan 0.000 0.436 194 T N -4.278 110.287 114.554 0.019 0.000 3.015 194 T HA 0.185 4.535 4.350 0.000 0.000 0.250 194 T C 1.454 176.166 174.700 0.021 0.000 1.057 194 T CA 0.080 62.204 62.100 0.040 0.000 1.066 194 T CB 0.222 69.124 68.868 0.057 0.000 0.959 194 T HN 0.175 nan 8.240 nan 0.000 0.488 195 L N -0.106 121.093 121.223 -0.040 0.000 2.840 195 L HA 0.521 4.862 4.340 0.000 0.000 0.249 195 L C 1.517 178.292 176.870 -0.159 0.000 1.119 195 L CA -0.188 54.611 54.840 -0.068 0.000 0.930 195 L CB 0.371 42.379 42.059 -0.086 0.000 1.295 195 L HN 0.387 nan 8.230 nan 0.000 0.534 196 G N -1.489 107.205 108.800 -0.177 0.000 2.857 196 G HA2 0.266 4.226 3.960 0.000 0.000 0.217 196 G HA3 0.266 4.226 3.960 0.000 0.000 0.217 196 G C -0.560 174.110 174.900 -0.383 0.000 1.357 196 G CA -0.302 44.624 45.100 -0.289 0.000 1.033 196 G HN 0.218 nan 8.290 nan 0.000 0.571 197 H N -0.499 118.577 119.070 0.010 0.000 2.486 197 H HA 0.415 4.971 4.556 0.000 0.000 0.284 197 H C 1.832 177.170 175.328 0.017 0.000 1.103 197 H CA 0.221 56.277 56.048 0.014 0.000 1.089 197 H CB 0.984 30.751 29.762 0.008 0.000 1.603 197 H HN 0.423 nan 8.280 nan 0.000 0.557 198 A N 0.447 123.315 122.820 0.079 0.000 1.969 198 A HA 0.014 4.334 4.320 0.000 0.000 0.218 198 A C 0.753 178.404 177.584 0.112 0.000 1.169 198 A CA 0.877 52.952 52.037 0.063 0.000 0.635 198 A CB 0.010 19.023 19.000 0.022 0.000 0.810 198 A HN 0.286 nan 8.150 nan 0.000 0.445 199 L N -1.607 119.683 121.223 0.112 0.000 2.322 199 L HA 0.572 4.912 4.340 0.000 0.000 0.269 199 L C 0.981 177.908 176.870 0.094 0.000 1.012 199 L CA -0.973 53.936 54.840 0.114 0.000 0.815 199 L CB 1.465 43.585 42.059 0.101 0.000 1.295 199 L HN 0.255 nan 8.230 nan 0.000 0.438 200 G N 0.048 108.894 108.800 0.076 0.000 2.630 200 G HA2 -0.018 3.942 3.960 0.000 0.000 0.236 200 G HA3 -0.018 3.942 3.960 0.000 0.000 0.236 200 G C 0.678 175.607 174.900 0.049 0.000 1.248 200 G CA -0.065 45.072 45.100 0.062 0.000 0.844 200 G HN 0.808 nan 8.290 nan 0.000 0.588 201 E N 0.247 120.478 120.200 0.051 0.000 2.058 201 E HA -0.152 4.198 4.350 0.000 0.000 0.194 201 E C 2.565 179.162 176.600 -0.004 0.000 0.997 201 E CA 2.257 58.677 56.400 0.033 0.000 0.801 201 E CB -0.628 29.096 29.700 0.038 0.000 0.746 201 E HN 0.450 nan 8.360 nan 0.000 0.450 202 T N 0.508 115.053 114.554 -0.014 0.000 2.720 202 T HA -0.176 4.174 4.350 0.000 0.000 0.268 202 T C 1.735 176.391 174.700 -0.072 0.000 1.037 202 T CA 1.641 63.714 62.100 -0.045 0.000 1.144 202 T CB -0.268 68.576 68.868 -0.040 0.000 0.864 202 T HN 0.194 nan 8.240 nan 0.000 0.444 203 Q N 0.589 120.361 119.800 -0.045 0.000 2.079 203 Q HA 0.080 4.420 4.340 0.000 0.000 0.200 203 Q C 2.368 178.335 176.000 -0.054 0.000 0.974 203 Q CA 1.067 56.837 55.803 -0.055 0.000 0.840 203 Q CB -0.288 28.448 28.738 -0.004 0.000 0.898 203 Q HN 0.377 nan 8.270 nan 0.000 0.430 204 R N 0.166 120.656 120.500 -0.017 0.000 2.083 204 R HA -0.159 4.182 4.340 0.000 0.000 0.237 204 R C 1.998 178.279 176.300 -0.032 0.000 1.137 204 R CA 1.514 57.612 56.100 -0.004 0.000 0.951 204 R CB -0.344 29.957 30.300 0.002 0.000 0.851 204 R HN 0.307 nan 8.270 nan 0.000 0.434 205 A N 0.499 123.282 122.820 -0.061 0.000 1.902 205 A HA -0.230 4.090 4.320 0.000 0.000 0.217 205 A C 2.056 179.539 177.584 -0.168 0.000 1.181 205 A CA 1.585 53.568 52.037 -0.089 0.000 0.623 205 A CB -0.541 18.405 19.000 -0.090 0.000 0.818 205 A HN 0.448 nan 8.150 nan 0.000 0.443 206 Q N -0.549 119.097 119.800 -0.257 0.000 2.084 206 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 206 Q C 1.851 177.522 176.000 -0.547 0.000 0.978 206 Q CA 1.753 57.240 55.803 -0.526 0.000 0.844 206 Q CB -0.561 27.784 28.738 -0.655 0.000 0.898 206 Q HN 0.486 nan 8.270 nan 0.000 0.426 207 L N -0.542 120.546 121.223 -0.225 0.000 2.012 207 L HA -0.135 4.205 4.340 0.000 0.000 0.210 207 L C 2.164 179.094 176.870 0.101 0.000 1.073 207 L CA 1.658 56.532 54.840 0.058 0.000 0.748 207 L CB -0.858 41.269 42.059 0.113 0.000 0.891 207 L HN 0.175 nan 8.230 nan 0.000 0.431 208 V N -0.787 119.157 119.914 0.050 0.000 2.287 208 V HA -0.331 3.789 4.120 0.000 0.000 0.248 208 V C 2.489 178.619 176.094 0.060 0.000 1.053 208 V CA 2.250 64.614 62.300 0.106 0.000 1.027 208 V CB -1.085 30.806 31.823 0.112 0.000 0.646 208 V HN 0.556 nan 8.190 nan 0.000 0.447 209 T N -1.192 113.333 114.554 -0.048 0.000 2.665 209 T HA -0.244 4.106 4.350 0.000 0.000 0.268 209 T C 1.564 176.310 174.700 0.077 0.000 1.035 209 T CA 1.922 63.985 62.100 -0.062 0.000 1.151 209 T CB -0.344 68.412 68.868 -0.186 0.000 0.862 209 T HN 0.506 nan 8.240 nan 0.000 0.438 210 W N 1.311 122.629 121.300 0.030 0.000 2.354 210 W HA 0.058 4.718 4.660 0.000 0.000 0.315 210 W C 2.208 178.748 176.519 0.035 0.000 1.206 210 W CA 0.317 57.682 57.345 0.035 0.000 1.290 210 W CB -1.412 28.072 29.460 0.040 0.000 1.152 210 W HN 0.280 nan 8.180 nan 0.000 0.489 211 L N 0.209 121.607 121.223 0.292 0.000 2.042 211 L HA -0.240 4.100 4.340 0.000 0.000 0.210 211 L C 2.321 179.283 176.870 0.154 0.000 1.076 211 L CA 1.509 56.466 54.840 0.196 0.000 0.749 211 L CB -0.837 41.338 42.059 0.192 0.000 0.893 211 L HN -0.061 nan 8.230 nan 0.000 0.432 212 K N -0.249 120.238 120.400 0.146 0.000 2.362 212 K HA -0.048 4.272 4.320 0.000 0.000 0.200 212 K C 1.749 178.394 176.600 0.075 0.000 1.046 212 K CA 0.926 57.276 56.287 0.104 0.000 0.952 212 K CB -0.171 32.355 32.500 0.043 0.000 0.753 212 K HN 0.369 nan 8.250 nan 0.000 0.466 213 G N 1.037 109.892 108.800 0.093 0.000 3.141 213 G HA2 -0.099 3.862 3.960 0.000 0.000 0.218 213 G HA3 -0.099 3.862 3.960 0.000 0.000 0.218 213 G C 0.152 175.056 174.900 0.008 0.000 1.170 213 G CA -0.410 44.732 45.100 0.069 0.000 0.769 213 G HN 0.155 nan 8.290 nan 0.000 0.546 214 N N 0.963 119.669 118.700 0.010 0.000 2.412 214 N HA 0.043 4.783 4.740 0.000 0.000 0.254 214 N C 1.707 177.154 175.510 -0.105 0.000 1.232 214 N CA 0.987 54.003 53.050 -0.056 0.000 0.880 214 N CB 1.119 39.604 38.487 -0.003 0.000 1.076 214 N HN 0.044 nan 8.380 nan 0.000 0.458 215 T N -1.892 112.533 114.554 -0.216 0.000 3.044 215 T HA -0.012 4.339 4.350 0.000 0.000 0.250 215 T C 1.300 175.950 174.700 -0.085 0.000 1.081 215 T CA 0.843 62.835 62.100 -0.180 0.000 1.040 215 T CB -0.458 68.217 68.868 -0.321 0.000 0.962 215 T HN 0.567 nan 8.240 nan 0.000 0.506 216 T N -2.210 112.306 114.554 -0.065 0.000 3.069 216 T HA 0.383 4.733 4.350 0.000 0.000 0.252 216 T C 1.829 176.526 174.700 -0.006 0.000 1.053 216 T CA 0.352 62.441 62.100 -0.020 0.000 0.964 216 T CB 0.010 68.875 68.868 -0.006 0.000 1.005 216 T HN 0.364 nan 8.240 nan 0.000 0.532 217 G N 0.327 109.125 108.800 -0.004 0.000 3.126 217 G HA2 0.461 4.421 3.960 0.000 0.000 0.224 217 G HA3 0.461 4.421 3.960 0.000 0.000 0.224 217 G C 1.471 176.375 174.900 0.006 0.000 1.142 217 G CA 0.256 45.360 45.100 0.007 0.000 0.759 217 G HN 0.581 nan 8.290 nan 0.000 0.550 218 A N 0.727 123.549 122.820 0.003 0.000 2.121 218 A HA 0.405 4.725 4.320 0.000 0.000 0.218 218 A C 2.390 179.970 177.584 -0.007 0.000 1.154 218 A CA 1.751 53.788 52.037 0.001 0.000 0.679 218 A CB -0.151 18.850 19.000 0.002 0.000 0.795 218 A HN 0.602 nan 8.150 nan 0.000 0.458 219 A N -1.303 121.511 122.820 -0.009 0.000 2.267 219 A HA 0.441 4.761 4.320 0.000 0.000 0.213 219 A C 1.645 179.214 177.584 -0.024 0.000 1.192 219 A CA 0.874 52.901 52.037 -0.017 0.000 0.851 219 A CB -0.043 18.948 19.000 -0.014 0.000 0.881 219 A HN 0.387 nan 8.150 nan 0.000 0.494 220 S N -0.734 114.955 115.700 -0.018 0.000 3.997 220 S HA 0.341 4.811 4.470 0.000 0.000 0.204 220 S C 1.479 176.061 174.600 -0.029 0.000 1.001 220 S CA -0.082 58.105 58.200 -0.022 0.000 1.662 220 S CB -0.412 62.785 63.200 -0.005 0.000 0.765 220 S HN 0.291 nan 8.310 nan 0.000 0.681 221 I N 1.639 122.195 120.570 -0.023 0.000 2.151 221 I HA -0.253 3.917 4.170 0.000 0.000 0.243 221 I C 2.533 178.639 176.117 -0.018 0.000 1.080 221 I CA 1.516 62.801 61.300 -0.026 0.000 1.339 221 I CB -0.319 37.671 38.000 -0.018 0.000 1.039 221 I HN 0.341 nan 8.210 nan 0.000 0.409 222 R N 0.426 120.926 120.500 -0.001 0.000 2.189 222 R HA -0.060 4.280 4.340 0.000 0.000 0.223 222 R C 2.313 178.599 176.300 -0.024 0.000 1.092 222 R CA 1.035 57.140 56.100 0.009 0.000 0.989 222 R CB -0.346 29.976 30.300 0.036 0.000 0.876 222 R HN 0.373 nan 8.270 nan 0.000 0.457 223 A N 0.459 123.258 122.820 -0.034 0.000 2.067 223 A HA -0.046 4.274 4.320 0.000 0.000 0.219 223 A C 2.060 179.598 177.584 -0.077 0.000 1.158 223 A CA 1.544 53.551 52.037 -0.050 0.000 0.661 223 A CB -0.444 18.529 19.000 -0.045 0.000 0.801 223 A HN 0.434 nan 8.150 nan 0.000 0.452 224 G N -1.179 107.571 108.800 -0.084 0.000 3.088 224 G HA2 0.416 4.377 3.960 0.000 0.000 0.217 224 G HA3 0.416 4.377 3.960 0.000 0.000 0.217 224 G C 0.363 175.162 174.900 -0.169 0.000 1.159 224 G CA -0.251 44.782 45.100 -0.112 0.000 0.760 224 G HN 0.353 nan 8.290 nan 0.000 0.550 225 L N 0.594 121.705 121.223 -0.187 0.000 2.344 225 L HA 0.396 4.736 4.340 0.000 0.000 0.272 225 L C -2.198 174.392 176.870 -0.465 0.000 1.035 225 L CA -2.192 52.437 54.840 -0.352 0.000 0.807 225 L CB 1.572 43.530 42.059 -0.170 0.000 1.237 225 L HN -0.173 nan 8.230 nan 0.000 0.442 226 P HA -0.015 nan 4.420 nan 0.000 0.265 226 P C 0.784 177.852 177.300 -0.387 0.000 1.193 226 P CA -0.038 62.651 63.100 -0.684 0.000 0.765 226 P CB 0.559 31.603 31.700 -1.094 0.000 0.823 227 T N -1.117 113.329 114.554 -0.181 0.000 2.849 227 T HA -0.195 4.155 4.350 0.000 0.000 0.270 227 T C 1.673 176.393 174.700 0.033 0.000 1.066 227 T CA 1.532 63.599 62.100 -0.055 0.000 1.130 227 T CB -0.959 67.887 68.868 -0.037 0.000 0.864 227 T HN 0.430 nan 8.240 nan 0.000 0.481 228 S N -0.749 114.989 115.700 0.062 0.000 2.474 228 S HA 0.004 4.474 4.470 0.000 0.000 0.235 228 S C 0.435 175.241 174.600 0.344 0.000 0.997 228 S CA -0.413 57.897 58.200 0.183 0.000 0.949 228 S CB -0.751 62.571 63.200 0.203 0.000 0.766 228 S HN 0.593 nan 8.310 nan 0.000 0.517 229 W N 3.135 124.459 121.300 0.041 0.000 2.161 229 W HA 0.540 5.200 4.660 0.000 0.000 0.344 229 W C 0.856 177.426 176.519 0.085 0.000 1.262 229 W CA -0.913 56.473 57.345 0.069 0.000 1.270 229 W CB -0.018 29.478 29.460 0.060 0.000 1.126 229 W HN 0.185 nan 8.180 nan 0.000 0.598 230 T N -0.832 113.927 114.554 0.341 0.000 2.932 230 T HA 0.942 5.292 4.350 0.000 0.000 0.289 230 T C -0.664 174.276 174.700 0.401 0.000 1.039 230 T CA -0.748 61.516 62.100 0.273 0.000 1.024 230 T CB 2.246 71.198 68.868 0.140 0.000 1.090 230 T HN 0.804 nan 8.240 nan 0.000 0.496 231 A N 0.066 123.094 122.820 0.348 0.000 2.586 231 A HA 0.894 5.214 4.320 0.000 0.000 0.291 231 A C -0.377 177.393 177.584 0.309 0.000 1.062 231 A CA -0.554 51.716 52.037 0.388 0.000 0.666 231 A CB 1.103 20.246 19.000 0.237 0.000 1.281 231 A HN 1.495 nan 8.150 nan 0.000 0.421 232 G N -0.027 108.964 108.800 0.319 0.000 2.498 232 G HA2 0.759 4.719 3.960 0.000 0.000 0.312 232 G HA3 0.759 4.719 3.960 0.000 0.000 0.312 232 G C -1.484 173.497 174.900 0.136 0.000 1.230 232 G CA 0.133 45.358 45.100 0.208 0.000 0.968 232 G HN 1.186 nan 8.290 nan 0.000 0.481 233 D N -0.814 119.647 120.400 0.101 0.000 2.639 233 D HA 0.499 5.139 4.640 0.000 0.000 0.271 233 D C -1.478 174.863 176.300 0.067 0.000 1.254 233 D CA -0.807 53.235 54.000 0.071 0.000 0.810 233 D CB 2.482 43.312 40.800 0.050 0.000 1.351 233 D HN 0.350 nan 8.370 nan 0.000 0.427 234 K N 0.584 121.022 120.400 0.064 0.000 2.507 234 K HA 0.433 4.754 4.320 0.000 0.000 0.252 234 K C -0.723 175.920 176.600 0.071 0.000 0.943 234 K CA -0.307 56.021 56.287 0.068 0.000 0.808 234 K CB 1.475 34.028 32.500 0.088 0.000 1.142 234 K HN 0.594 nan 8.250 nan 0.000 0.426 235 T N -0.054 114.535 114.554 0.059 0.000 2.881 235 T HA 0.845 5.195 4.350 0.000 0.000 0.278 235 T C 0.317 175.062 174.700 0.075 0.000 0.982 235 T CA -0.643 61.495 62.100 0.062 0.000 0.989 235 T CB 1.555 70.445 68.868 0.035 0.000 1.058 235 T HN 0.578 nan 8.240 nan 0.000 0.529 236 G N -0.129 108.722 108.800 0.084 0.000 2.733 236 G HA2 0.592 4.552 3.960 0.000 0.000 0.297 236 G HA3 0.592 4.552 3.960 0.000 0.000 0.297 236 G C -1.022 173.912 174.900 0.057 0.000 1.422 236 G CA -0.593 44.549 45.100 0.070 0.000 0.942 236 G HN 1.255 nan 8.290 nan 0.000 0.510 237 S N -0.451 115.263 115.700 0.023 0.000 2.579 237 S HA 0.965 5.435 4.470 0.000 0.000 0.272 237 S C -0.149 174.458 174.600 0.011 0.000 1.141 237 S CA -0.136 58.078 58.200 0.024 0.000 0.843 237 S CB 2.086 65.287 63.200 0.003 0.000 1.122 237 S HN 2.148 nan 8.310 nan 0.000 0.468 241 Y N 0.618 120.904 120.300 -0.023 0.000 4.177 241 Y HA -0.105 4.445 4.550 0.000 0.000 0.227 241 Y C 1.290 177.169 175.900 -0.034 0.000 1.154 241 Y CA 1.466 59.544 58.100 -0.037 0.000 1.887 241 Y CB -1.687 36.740 38.460 -0.056 0.000 1.594 241 Y HN 0.869 nan 8.280 nan 0.000 0.668 242 G N -0.109 108.723 108.800 0.053 0.000 2.258 242 G HA2 -0.323 3.637 3.960 0.000 0.000 0.274 242 G HA3 -0.323 3.637 3.960 0.000 0.000 0.274 242 G C 0.195 175.164 174.900 0.114 0.000 1.021 242 G CA 0.475 45.621 45.100 0.077 0.000 0.798 242 G HN 0.559 nan 8.290 nan 0.000 0.507 243 T N 1.322 115.936 114.554 0.100 0.000 2.853 243 T HA 0.486 4.836 4.350 0.000 0.000 0.298 243 T C 0.428 175.214 174.700 0.143 0.000 0.978 243 T CA 1.052 63.216 62.100 0.107 0.000 1.152 243 T CB 0.955 69.870 68.868 0.079 0.000 0.914 243 T HN 0.361 nan 8.240 nan 0.000 0.539 244 T N 5.165 119.852 114.554 0.222 0.000 3.031 244 T HA 0.453 4.803 4.350 0.000 0.000 0.305 244 T C -0.576 174.263 174.700 0.231 0.000 0.985 244 T CA -0.973 61.252 62.100 0.208 0.000 1.008 244 T CB 0.875 69.886 68.868 0.238 0.000 1.005 244 T HN 0.412 nan 8.240 nan 0.000 0.444 245 N N 1.905 120.721 118.700 0.194 0.000 2.321 245 N HA 0.757 5.497 4.740 0.000 0.000 0.290 245 N C -1.548 174.058 175.510 0.161 0.000 1.212 245 N CA -0.662 52.553 53.050 0.274 0.000 0.767 245 N CB 2.355 41.075 38.487 0.388 0.000 1.494 245 N HN 0.622 nan 8.380 nan 0.000 0.479 246 D N 0.269 120.727 120.400 0.097 0.000 2.886 246 D HA 0.452 5.092 4.640 0.000 0.000 0.216 246 D C -1.245 175.023 176.300 -0.053 0.000 1.256 246 D CA -0.484 53.535 54.000 0.031 0.000 0.844 246 D CB 1.406 42.211 40.800 0.008 0.000 1.669 246 D HN 0.481 nan 8.370 nan 0.000 0.513 247 I N -0.214 120.346 120.570 -0.018 0.000 2.533 247 I HA 0.966 5.136 4.170 0.000 0.000 0.290 247 I C -1.294 174.815 176.117 -0.015 0.000 1.056 247 I CA -0.876 60.391 61.300 -0.056 0.000 1.057 247 I CB 1.967 39.949 38.000 -0.029 0.000 1.240 247 I HN 0.417 nan 8.210 nan 0.000 0.423 248 A N 5.186 127.984 122.820 -0.036 0.000 2.449 248 A HA 0.743 5.064 4.320 0.000 0.000 0.302 248 A C -1.452 176.093 177.584 -0.065 0.000 1.048 248 A CA -0.719 51.307 52.037 -0.017 0.000 0.708 248 A CB 2.126 21.125 19.000 -0.003 0.000 1.274 248 A HN 0.802 nan 8.150 nan 0.000 0.410 249 V N 3.421 123.289 119.914 -0.077 0.000 2.435 249 V HA 0.751 4.871 4.120 0.000 0.000 0.290 249 V C -0.952 174.925 176.094 -0.362 0.000 1.030 249 V CA -0.516 61.618 62.300 -0.276 0.000 0.881 249 V CB 0.911 32.556 31.823 -0.297 0.000 0.983 249 V HN 0.679 nan 8.190 nan 0.000 0.445 250 I N 6.560 126.817 120.570 -0.522 0.000 2.545 250 I HA 0.446 4.616 4.170 0.000 0.000 0.292 250 I C -0.906 174.914 176.117 -0.495 0.000 1.040 250 I CA -0.386 60.755 61.300 -0.266 0.000 1.068 250 I CB 2.192 40.159 38.000 -0.055 0.000 1.251 250 I HN 0.547 nan 8.210 nan 0.000 0.424 251 W N 7.146 128.393 121.300 -0.088 0.000 2.347 251 W HA 0.339 4.999 4.660 0.000 0.000 0.321 251 W C -2.562 173.742 176.519 -0.359 0.000 0.971 251 W CA -1.561 55.675 57.345 -0.181 0.000 1.508 251 W CB 1.257 30.654 29.460 -0.104 0.000 1.299 251 W HN 0.164 nan 8.180 nan 0.000 0.399 255 G N 3.007 111.768 108.800 -0.065 0.000 2.159 255 G HA2 -0.306 3.655 3.960 0.000 0.000 0.256 255 G HA3 -0.306 3.655 3.960 0.000 0.000 0.256 255 G C -0.258 174.603 174.900 -0.066 0.000 0.977 255 G CA 0.734 45.808 45.100 -0.043 0.000 0.652 255 G HN 0.756 nan 8.290 nan 0.000 0.531 256 R N -1.261 119.169 120.500 -0.117 0.000 2.831 256 R HA 0.850 5.190 4.340 0.000 0.000 0.266 256 R C 0.216 176.442 176.300 -0.123 0.000 1.051 256 R CA -0.422 55.607 56.100 -0.118 0.000 0.943 256 R CB 0.545 30.760 30.300 -0.142 0.000 1.228 256 R HN 1.071 nan 8.270 nan 0.000 0.467 257 A N 1.410 124.163 122.820 -0.111 0.000 2.425 257 A HA 0.435 4.756 4.320 0.000 0.000 0.242 257 A C -2.101 175.363 177.584 -0.199 0.000 1.077 257 A CA -1.254 50.718 52.037 -0.108 0.000 0.781 257 A CB -0.450 18.499 19.000 -0.086 0.000 1.020 257 A HN 0.542 nan 8.150 nan 0.000 0.494 258 P HA 0.288 nan 4.420 nan 0.000 0.269 258 P C -0.843 176.232 177.300 -0.375 0.000 1.217 258 P CA 0.285 63.089 63.100 -0.494 0.000 0.783 258 P CB 0.291 31.551 31.700 -0.733 0.000 0.898 259 L N 0.525 121.508 121.223 -0.400 0.000 2.333 259 L HA 0.624 4.964 4.340 0.000 0.000 0.269 259 L C -0.381 176.327 176.870 -0.270 0.000 1.010 259 L CA -1.254 53.430 54.840 -0.261 0.000 0.818 259 L CB 1.918 43.870 42.059 -0.178 0.000 1.306 259 L HN 0.014 nan 8.230 nan 0.000 0.430 260 V N 2.800 122.603 119.914 -0.185 0.000 2.495 260 V HA 0.530 4.650 4.120 0.000 0.000 0.298 260 V C -0.700 175.330 176.094 -0.107 0.000 1.031 260 V CA -0.512 61.696 62.300 -0.153 0.000 0.871 260 V CB 2.082 33.827 31.823 -0.130 0.000 0.988 260 V HN 0.449 nan 8.190 nan 0.000 0.432 261 L N 6.020 127.185 121.223 -0.097 0.000 2.438 261 L HA 0.780 5.120 4.340 0.000 0.000 0.270 261 L C -0.922 175.874 176.870 -0.123 0.000 0.972 261 L CA -0.165 54.622 54.840 -0.089 0.000 0.831 261 L CB 2.144 44.168 42.059 -0.058 0.000 1.273 261 L HN 0.424 nan 8.230 nan 0.000 0.405 262 V N 3.068 122.879 119.914 -0.172 0.000 2.540 262 V HA 0.733 4.853 4.120 0.000 0.000 0.302 262 V C -0.348 175.536 176.094 -0.350 0.000 1.035 262 V CA -0.265 61.847 62.300 -0.313 0.000 0.873 262 V CB 2.115 33.700 31.823 -0.396 0.000 0.992 262 V HN 0.863 nan 8.190 nan 0.000 0.428 263 T N 1.586 115.911 114.554 -0.383 0.000 2.906 263 T HA 0.685 5.035 4.350 0.000 0.000 0.302 263 T C -1.255 173.307 174.700 -0.230 0.000 1.002 263 T CA -0.584 61.359 62.100 -0.262 0.000 0.988 263 T CB 0.760 69.552 68.868 -0.127 0.000 0.972 263 T HN 0.276 nan 8.240 nan 0.000 0.447 264 Y N 2.467 122.623 120.300 -0.241 0.000 2.409 264 Y HA 0.796 5.346 4.550 0.000 0.000 0.339 264 Y C -0.643 175.170 175.900 -0.144 0.000 1.033 264 Y CA -2.264 55.656 58.100 -0.300 0.000 1.094 264 Y CB 1.892 39.911 38.460 -0.735 0.000 1.210 264 Y HN 0.824 nan 8.280 nan 0.000 0.456 265 F N 1.253 121.262 119.950 0.097 0.000 2.608 265 F HA 0.658 5.185 4.527 0.000 0.000 0.309 265 F C -0.837 175.084 175.800 0.202 0.000 1.103 265 F CA -0.378 57.711 58.000 0.147 0.000 0.954 265 F CB 2.161 41.213 39.000 0.086 0.000 1.267 265 F HN 0.417 nan 8.300 nan 0.000 0.444 266 T N 4.139 118.364 114.554 -0.549 0.000 2.840 266 T HA 0.527 4.877 4.350 0.000 0.000 0.317 266 T C -1.789 172.603 174.700 -0.513 0.000 1.401 266 T CA -0.415 61.469 62.100 -0.361 0.000 1.028 266 T CB 1.759 70.596 68.868 -0.052 0.000 1.317 266 T HN 0.746 nan 8.240 nan 0.000 0.495 267 Q N 1.888 121.553 119.800 -0.225 0.000 2.451 267 Q HA 0.395 4.735 4.340 0.000 0.000 0.281 267 Q C -1.969 174.062 176.000 0.052 0.000 1.099 267 Q CA -2.178 53.549 55.803 -0.127 0.000 0.806 267 Q CB 2.308 31.011 28.738 -0.059 0.000 1.419 267 Q HN 0.311 nan 8.270 nan 0.000 0.427 268 P HA -0.134 nan 4.420 nan 0.000 0.218 268 P C -0.362 177.084 177.300 0.244 0.000 1.149 268 P CA 1.206 64.369 63.100 0.105 0.000 0.817 268 P CB 0.411 32.142 31.700 0.050 0.000 0.785 269 Q N -0.364 119.528 119.800 0.153 0.000 2.241 269 Q HA 0.106 4.446 4.340 0.000 0.000 0.254 269 Q C 1.032 176.883 176.000 -0.249 0.000 0.917 269 Q CA -0.161 55.659 55.803 0.027 0.000 0.919 269 Q CB 1.509 30.239 28.738 -0.013 0.000 1.237 269 Q HN 0.192 nan 8.270 nan 0.000 0.434 270 Q N 2.321 121.738 119.800 -0.638 0.000 2.135 270 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 270 Q C 0.169 175.834 176.000 -0.558 0.000 0.981 270 Q CA 1.399 56.461 55.803 -1.236 0.000 0.856 270 Q CB 0.391 28.610 28.738 -0.864 0.000 0.902 270 Q HN 0.475 nan 8.270 nan 0.000 0.425 271 N N 0.046 118.571 118.700 -0.292 0.000 2.276 271 N HA 0.188 4.928 4.740 0.000 0.000 0.212 271 N C -0.796 174.658 175.510 -0.094 0.000 1.127 271 N CA 0.418 53.371 53.050 -0.161 0.000 0.834 271 N CB 0.472 38.892 38.487 -0.112 0.000 1.014 271 N HN 0.219 nan 8.380 nan 0.000 0.491 272 A N 0.605 123.372 122.820 -0.088 0.000 2.555 272 A HA 0.033 4.353 4.320 0.000 0.000 0.233 272 A C 0.556 178.145 177.584 0.008 0.000 1.060 272 A CA 0.132 52.160 52.037 -0.015 0.000 0.759 272 A CB 0.299 19.310 19.000 0.019 0.000 0.995 272 A HN 0.289 nan 8.150 nan 0.000 0.506 273 E N 0.869 121.088 120.200 0.033 0.000 2.349 273 E HA 0.327 4.678 4.350 0.000 0.000 0.265 273 E C 0.125 176.770 176.600 0.075 0.000 1.064 273 E CA -0.177 56.246 56.400 0.038 0.000 0.886 273 E CB 0.811 30.529 29.700 0.030 0.000 1.036 273 E HN 0.661 nan 8.360 nan 0.000 0.413 274 S N 1.724 117.461 115.700 0.062 0.000 2.563 274 S HA 0.086 4.556 4.470 0.000 0.000 0.284 274 S C 0.076 174.725 174.600 0.082 0.000 1.331 274 S CA 0.047 58.297 58.200 0.083 0.000 1.047 274 S CB 0.319 63.546 63.200 0.045 0.000 0.859 274 S HN 0.313 nan 8.310 nan 0.000 0.514 275 R N 2.294 122.853 120.500 0.098 0.000 2.653 275 R HA 0.219 4.559 4.340 0.000 0.000 0.269 275 R C 0.664 176.921 176.300 -0.071 0.000 1.603 275 R CA -0.223 55.875 56.100 -0.002 0.000 1.671 275 R CB 0.139 30.409 30.300 -0.050 0.000 1.300 275 R HN 0.599 nan 8.270 nan 0.000 0.668 276 R N 0.672 121.152 120.500 -0.033 0.000 2.120 276 R HA -0.137 4.203 4.340 0.000 0.000 0.234 276 R C 1.417 177.666 176.300 -0.084 0.000 1.123 276 R CA 1.835 57.910 56.100 -0.043 0.000 0.975 276 R CB 0.125 30.413 30.300 -0.020 0.000 0.866 276 R HN 0.444 nan 8.270 nan 0.000 0.446 277 D N 0.536 120.880 120.400 -0.093 0.000 2.149 277 D HA -0.144 4.496 4.640 0.000 0.000 0.198 277 D C 1.719 177.925 176.300 -0.158 0.000 0.990 277 D CA 1.139 55.076 54.000 -0.106 0.000 0.839 277 D CB -0.338 40.409 40.800 -0.089 0.000 0.948 277 D HN 0.085 nan 8.370 nan 0.000 0.460 278 V N 1.215 120.980 119.914 -0.248 0.000 2.407 278 V HA -0.213 3.907 4.120 0.000 0.000 0.248 278 V C 2.821 178.758 176.094 -0.262 0.000 1.055 278 V CA 1.107 63.195 62.300 -0.353 0.000 1.049 278 V CB -0.504 30.861 31.823 -0.764 0.000 0.662 278 V HN 0.232 nan 8.190 nan 0.000 0.455 279 L N 0.075 121.177 121.223 -0.202 0.000 2.056 279 L HA -0.110 4.231 4.340 0.000 0.000 0.207 279 L C 2.778 179.585 176.870 -0.104 0.000 1.078 279 L CA 1.524 56.290 54.840 -0.123 0.000 0.749 279 L CB -0.948 41.070 42.059 -0.069 0.000 0.901 279 L HN 0.353 nan 8.230 nan 0.000 0.433 280 A N -0.267 122.494 122.820 -0.099 0.000 1.902 280 A HA -0.189 4.131 4.320 0.000 0.000 0.217 280 A C 2.531 180.056 177.584 -0.097 0.000 1.181 280 A CA 2.138 54.123 52.037 -0.087 0.000 0.623 280 A CB -0.591 18.362 19.000 -0.078 0.000 0.818 280 A HN 0.370 nan 8.150 nan 0.000 0.443 281 S N -0.231 115.401 115.700 -0.113 0.000 2.368 281 S HA 0.002 4.472 4.470 0.000 0.000 0.224 281 S C 2.314 176.847 174.600 -0.112 0.000 1.029 281 S CA 1.073 59.206 58.200 -0.112 0.000 0.988 281 S CB -0.456 62.670 63.200 -0.123 0.000 0.838 281 S HN 0.795 nan 8.310 nan 0.000 0.462 282 A N 1.771 124.516 122.820 -0.124 0.000 1.883 282 A HA 0.022 4.343 4.320 0.000 0.000 0.217 282 A C 2.375 179.905 177.584 -0.089 0.000 1.186 282 A CA 1.846 53.812 52.037 -0.117 0.000 0.624 282 A CB -1.188 17.740 19.000 -0.120 0.000 0.822 282 A HN 0.523 nan 8.150 nan 0.000 0.444 283 A N -0.495 122.277 122.820 -0.080 0.000 1.902 283 A HA -0.164 4.156 4.320 0.000 0.000 0.217 283 A C 2.228 179.771 177.584 -0.068 0.000 1.181 283 A CA 1.886 53.887 52.037 -0.060 0.000 0.623 283 A CB -0.482 18.486 19.000 -0.054 0.000 0.818 283 A HN 0.561 nan 8.150 nan 0.000 0.443 284 R N -0.319 120.128 120.500 -0.088 0.000 2.073 284 R HA -0.085 4.255 4.340 0.000 0.000 0.234 284 R C 1.914 178.168 176.300 -0.077 0.000 1.134 284 R CA 1.790 57.830 56.100 -0.099 0.000 0.952 284 R CB -0.455 29.785 30.300 -0.099 0.000 0.850 284 R HN 0.539 nan 8.270 nan 0.000 0.433 285 I N 0.471 120.998 120.570 -0.072 0.000 2.163 285 I HA -0.313 3.857 4.170 0.000 0.000 0.243 285 I C 2.015 178.110 176.117 -0.037 0.000 1.085 285 I CA 0.965 62.230 61.300 -0.059 0.000 1.347 285 I CB -0.211 37.744 38.000 -0.075 0.000 1.044 285 I HN 0.243 nan 8.210 nan 0.000 0.408 286 I N 0.836 121.387 120.570 -0.032 0.000 2.226 286 I HA -0.277 3.894 4.170 0.000 0.000 0.245 286 I C 2.808 178.942 176.117 0.029 0.000 1.100 286 I CA 1.773 63.072 61.300 -0.002 0.000 1.374 286 I CB -1.472 36.527 38.000 -0.001 0.000 1.057 286 I HN 0.202 nan 8.210 nan 0.000 0.413 287 A N 1.273 124.105 122.820 0.019 0.000 1.902 287 A HA -0.211 4.109 4.320 0.000 0.000 0.217 287 A C 2.160 179.766 177.584 0.037 0.000 1.181 287 A CA 1.705 53.770 52.037 0.047 0.000 0.623 287 A CB -0.716 18.211 19.000 -0.122 0.000 0.818 287 A HN 0.658 nan 8.150 nan 0.000 0.443 288 E N -0.769 119.424 120.200 -0.012 0.000 2.268 288 E HA -0.007 4.343 4.350 0.000 0.000 0.195 288 E C 1.577 178.186 176.600 0.016 0.000 0.995 288 E CA 0.868 57.264 56.400 -0.007 0.000 0.836 288 E CB -0.451 29.231 29.700 -0.029 0.000 0.763 288 E HN 0.430 nan 8.360 nan 0.000 0.491 289 G N 1.195 110.008 108.800 0.021 0.000 2.985 289 G HA2 0.152 4.112 3.960 0.000 0.000 0.209 289 G HA3 0.152 4.112 3.960 0.000 0.000 0.209 289 G C 0.735 175.658 174.900 0.037 0.000 1.165 289 G CA -0.311 44.803 45.100 0.023 0.000 0.776 289 G HN 0.020 nan 8.290 nan 0.000 0.541 290 L N 0.000 121.260 121.223 0.062 0.000 2.949 290 L HA 0.000 4.340 4.340 0.000 0.000 0.249 290 L CA 0.000 54.882 54.840 0.071 0.000 0.813 290 L CB 0.000 42.135 42.059 0.126 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502