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 2b5f_1_C DATA FIRST_RESID 28 DATA SEQUENCE DLGELKLWSF WRAAIAEFIA TLLFLYITVA TVIGHSKETV VCGSVGLLGI DATA SEQUENCE AWAFGGMIFV LVYCTAGISG GHINPAVTFG LFLARKVSLL RALVYMIAQC DATA SEQUENCE LGAICGVGLV KAFMKGPYNQ FGGGANSVAL GYNKGTALGA EIIGTFVLVY DATA SEQUENCE TVFSATDPKX XXXXXXXXIL APLPIGFAVF MVHLATIPIT GTGINPARSF DATA SEQUENCE GAAVIFNSNK VWDDQWIFWV GPFIGAAVAA AYHQYV 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.297 176.300 -0.004 0.000 2.045 28 D CA 0.000 54.006 54.000 0.009 0.000 0.868 28 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 29 L N 1.748 122.978 121.223 0.011 0.000 2.599 29 L HA 0.346 4.686 4.340 0.000 0.000 0.230 29 L C 1.961 178.844 176.870 0.021 0.000 1.141 29 L CA 0.446 55.295 54.840 0.015 0.000 0.877 29 L CB 0.016 42.097 42.059 0.037 0.000 1.009 29 L HN 0.533 nan 8.230 nan 0.000 0.447 30 G N 0.822 109.629 108.800 0.011 0.000 3.102 30 G HA2 0.233 4.193 3.960 0.000 0.000 0.264 30 G HA3 0.233 4.193 3.960 0.000 0.000 0.264 30 G C -0.028 174.877 174.900 0.008 0.000 0.788 30 G CA -0.005 45.108 45.100 0.021 0.000 2.029 30 G HN 0.357 nan 8.290 nan 0.000 0.608 31 E N 1.570 121.779 120.200 0.015 0.000 2.551 31 E HA 0.330 4.680 4.350 0.000 0.000 0.321 31 E C -0.020 176.618 176.600 0.063 0.000 0.975 31 E CA -0.444 55.943 56.400 -0.022 0.000 0.784 31 E CB 0.493 30.094 29.700 -0.165 0.000 1.493 31 E HN 0.236 nan 8.360 nan 0.000 0.385 32 L N 3.317 124.664 121.223 0.207 0.000 3.689 32 L HA 0.195 4.535 4.340 0.000 0.000 0.344 32 L C 0.402 177.573 176.870 0.502 0.000 1.221 32 L CA -0.427 54.705 54.840 0.487 0.000 1.171 32 L CB 0.264 42.732 42.059 0.682 0.000 1.540 32 L HN 0.360 nan 8.230 nan 0.000 0.631 33 K N 2.585 123.150 120.400 0.275 0.000 4.101 33 K HA -0.149 4.171 4.320 0.000 0.000 0.218 33 K C 0.119 176.866 176.600 0.243 0.000 0.508 33 K CA 0.208 56.618 56.287 0.205 0.000 0.706 33 K CB -1.045 31.528 32.500 0.122 0.000 1.509 33 K HN 0.139 nan 8.250 nan 0.000 0.380 34 L N 0.031 121.448 121.223 0.322 0.000 4.316 34 L HA -0.330 4.010 4.340 0.000 0.000 0.563 34 L C 0.055 177.179 176.870 0.423 0.000 1.002 34 L CA 1.688 56.722 54.840 0.322 0.000 0.786 34 L CB -0.455 41.641 42.059 0.061 0.000 0.563 34 L HN 0.707 nan 8.230 nan 0.000 1.017 35 W N 0.680 122.127 121.300 0.246 0.000 0.334 35 W HA -0.330 4.330 4.660 0.000 0.000 0.214 35 W C 1.845 178.461 176.519 0.161 0.000 0.918 35 W CA 1.220 58.667 57.345 0.170 0.000 0.407 35 W CB -2.429 27.096 29.460 0.107 0.000 1.894 35 W HN 0.629 nan 8.180 nan 0.000 0.669 36 S N 0.973 116.919 115.700 0.409 0.000 2.917 36 S HA 0.048 4.518 4.470 0.000 0.000 0.251 36 S C 0.534 175.312 174.600 0.297 0.000 1.003 36 S CA 1.497 59.861 58.200 0.273 0.000 1.045 36 S CB -0.869 62.453 63.200 0.203 0.000 0.809 36 S HN 0.418 nan 8.310 nan 0.000 0.545 37 F N -2.051 117.940 119.950 0.068 0.000 1.718 37 F HA 0.134 4.661 4.527 0.000 0.000 0.321 37 F C -0.491 175.258 175.800 -0.085 0.000 1.131 37 F CA -0.996 56.961 58.000 -0.073 0.000 1.246 37 F CB -0.695 38.160 39.000 -0.243 0.000 1.766 37 F HN 0.226 nan 8.300 nan 0.000 0.307 38 W N 3.230 124.317 121.300 -0.355 0.000 2.874 38 W HA 0.141 4.802 4.660 0.000 0.000 0.242 38 W C 1.968 178.337 176.519 -0.251 0.000 1.285 38 W CA 0.711 57.782 57.345 -0.457 0.000 1.379 38 W CB -0.266 29.050 29.460 -0.239 0.000 1.137 38 W HN -0.011 nan 8.180 nan 0.000 0.683 39 R N -0.588 119.900 120.500 -0.020 0.000 2.102 39 R HA 0.132 4.472 4.340 0.000 0.000 0.208 39 R C 2.418 178.708 176.300 -0.016 0.000 1.131 39 R CA 0.845 56.934 56.100 -0.018 0.000 1.054 39 R CB -0.864 29.434 30.300 -0.003 0.000 0.954 39 R HN 0.124 nan 8.270 nan 0.000 0.465 40 A N 1.781 124.627 122.820 0.044 0.000 1.903 40 A HA -0.201 4.119 4.320 0.000 0.000 0.219 40 A C 2.268 179.829 177.584 -0.038 0.000 1.191 40 A CA 2.105 54.191 52.037 0.081 0.000 0.638 40 A CB -0.706 18.506 19.000 0.354 0.000 0.823 40 A HN 0.401 nan 8.150 nan 0.000 0.451 41 A N -1.248 121.544 122.820 -0.047 0.000 2.216 41 A HA 0.135 4.455 4.320 0.000 0.000 0.214 41 A C 1.865 179.436 177.584 -0.023 0.000 1.160 41 A CA 1.225 53.232 52.037 -0.051 0.000 0.725 41 A CB -0.447 18.486 19.000 -0.112 0.000 0.784 41 A HN 0.533 nan 8.150 nan 0.000 0.472 42 I N -1.653 118.905 120.570 -0.020 0.000 3.854 42 I HA 0.014 4.184 4.170 0.000 0.000 0.312 42 I C 2.545 178.704 176.117 0.070 0.000 1.273 42 I CA 0.682 62.009 61.300 0.044 0.000 1.298 42 I CB 0.078 38.077 38.000 -0.001 0.000 1.071 42 I HN 0.329 nan 8.210 nan 0.000 0.428 43 A N 0.805 123.622 122.820 -0.005 0.000 1.897 43 A HA -0.137 4.183 4.320 0.000 0.000 0.215 43 A C 2.148 179.713 177.584 -0.032 0.000 1.181 43 A CA 1.230 53.252 52.037 -0.025 0.000 0.620 43 A CB -0.223 18.743 19.000 -0.057 0.000 0.821 43 A HN 0.248 nan 8.150 nan 0.000 0.443 44 E N -0.657 119.496 120.200 -0.078 0.000 2.031 44 E HA -0.169 4.181 4.350 0.000 0.000 0.193 44 E C 1.721 178.348 176.600 0.044 0.000 0.994 44 E CA 1.021 57.373 56.400 -0.080 0.000 0.800 44 E CB -0.706 28.886 29.700 -0.180 0.000 0.752 44 E HN 0.559 nan 8.360 nan 0.000 0.447 45 F N 2.280 122.202 119.950 -0.047 0.000 2.025 45 F HA -0.300 4.227 4.527 0.000 0.000 0.297 45 F C 2.263 178.065 175.800 0.004 0.000 1.171 45 F CA 1.516 59.515 58.000 -0.002 0.000 1.204 45 F CB -0.638 38.362 39.000 -0.001 0.000 0.948 45 F HN -0.055 nan 8.300 nan 0.000 0.512 46 I N 0.701 121.255 120.570 -0.027 0.000 2.381 46 I HA -0.352 3.818 4.170 0.000 0.000 0.255 46 I C 2.547 178.591 176.117 -0.122 0.000 1.140 46 I CA 1.525 62.741 61.300 -0.140 0.000 1.404 46 I CB -2.398 35.604 38.000 0.003 0.000 1.075 46 I HN 0.376 nan 8.210 nan 0.000 0.433 47 A N 0.220 122.999 122.820 -0.069 0.000 1.832 47 A HA -0.161 4.159 4.320 0.000 0.000 0.214 47 A C 2.356 179.931 177.584 -0.015 0.000 1.204 47 A CA 2.168 54.181 52.037 -0.040 0.000 0.606 47 A CB -1.198 17.774 19.000 -0.047 0.000 0.849 47 A HN 0.371 nan 8.150 nan 0.000 0.445 48 T N 0.499 115.033 114.554 -0.034 0.000 2.897 48 T HA -0.128 4.222 4.350 0.000 0.000 0.271 48 T C 1.733 176.474 174.700 0.067 0.000 1.084 48 T CA 1.307 63.426 62.100 0.031 0.000 1.123 48 T CB -0.434 68.452 68.868 0.031 0.000 0.865 48 T HN 0.384 nan 8.240 nan 0.000 0.496 49 L N 0.650 121.815 121.223 -0.098 0.000 1.961 49 L HA 0.013 4.354 4.340 0.000 0.000 0.209 49 L C 2.113 178.983 176.870 0.001 0.000 1.075 49 L CA 1.438 56.194 54.840 -0.139 0.000 0.749 49 L CB -0.300 41.549 42.059 -0.351 0.000 0.890 49 L HN 0.215 nan 8.230 nan 0.000 0.433 50 L N -0.615 120.608 121.223 -0.000 0.000 2.450 50 L HA -0.221 4.119 4.340 0.000 0.000 0.224 50 L C 2.354 179.305 176.870 0.135 0.000 1.149 50 L CA 0.791 55.670 54.840 0.065 0.000 0.816 50 L CB -0.667 41.400 42.059 0.014 0.000 0.932 50 L HN 0.363 nan 8.230 nan 0.000 0.449 51 F N 0.436 120.373 119.950 -0.022 0.000 2.118 51 F HA -0.147 4.380 4.527 0.000 0.000 0.293 51 F C 2.145 177.901 175.800 -0.074 0.000 1.102 51 F CA 1.267 59.242 58.000 -0.043 0.000 1.247 51 F CB -0.056 38.936 39.000 -0.014 0.000 1.017 51 F HN -0.165 nan 8.300 nan 0.000 0.475 52 L N -0.251 120.970 121.223 -0.004 0.000 2.201 52 L HA -0.192 4.148 4.340 0.000 0.000 0.212 52 L C 2.127 178.910 176.870 -0.145 0.000 1.105 52 L CA 1.523 56.284 54.840 -0.132 0.000 0.775 52 L CB -1.666 40.421 42.059 0.047 0.000 0.913 52 L HN 0.345 nan 8.230 nan 0.000 0.440 53 Y N 0.651 120.869 120.300 -0.135 0.000 2.079 53 Y HA -0.259 4.291 4.550 0.000 0.000 0.267 53 Y C 2.589 178.398 175.900 -0.152 0.000 1.104 53 Y CA 1.497 59.530 58.100 -0.112 0.000 1.086 53 Y CB -0.350 38.057 38.460 -0.088 0.000 0.989 53 Y HN -0.047 nan 8.280 nan 0.000 0.477 54 I N 0.843 121.319 120.570 -0.157 0.000 2.132 54 I HA -0.465 3.705 4.170 0.000 0.000 0.238 54 I C 2.477 178.321 176.117 -0.454 0.000 1.012 54 I CA 2.726 63.865 61.300 -0.268 0.000 1.288 54 I CB -2.167 35.763 38.000 -0.117 0.000 0.997 54 I HN 0.574 nan 8.210 nan 0.000 0.402 55 T N 0.224 114.403 114.554 -0.623 0.000 2.555 55 T HA -0.166 4.184 4.350 0.000 0.000 0.264 55 T C 1.885 176.258 174.700 -0.544 0.000 1.083 55 T CA 2.048 63.623 62.100 -0.875 0.000 1.179 55 T CB -1.306 66.510 68.868 -1.754 0.000 0.863 55 T HN 0.157 nan 8.240 nan 0.000 0.412 56 V N 2.265 121.929 119.914 -0.417 0.000 2.867 56 V HA -0.008 4.112 4.120 0.000 0.000 0.260 56 V C 3.068 179.041 176.094 -0.202 0.000 1.099 56 V CA 1.250 63.426 62.300 -0.207 0.000 1.122 56 V CB -1.510 30.248 31.823 -0.108 0.000 0.708 56 V HN 0.748 nan 8.190 nan 0.000 0.490 57 A N -0.942 121.665 122.820 -0.355 0.000 2.119 57 A HA -0.096 4.224 4.320 0.000 0.000 0.216 57 A C 2.292 179.738 177.584 -0.231 0.000 1.152 57 A CA 1.859 53.663 52.037 -0.390 0.000 0.708 57 A CB -0.337 18.151 19.000 -0.852 0.000 0.805 57 A HN 0.464 nan 8.150 nan 0.000 0.460 58 T N -1.596 112.826 114.554 -0.220 0.000 2.990 58 T HA 0.118 4.468 4.350 0.000 0.000 0.250 58 T C 1.497 176.169 174.700 -0.047 0.000 1.041 58 T CA 0.727 62.751 62.100 -0.128 0.000 1.010 58 T CB 0.285 69.058 68.868 -0.159 0.000 1.003 58 T HN 0.096 nan 8.240 nan 0.000 0.499 59 V N 1.581 121.461 119.914 -0.056 0.000 2.788 59 V HA 0.033 4.153 4.120 0.000 0.000 0.251 59 V C 2.147 178.252 176.094 0.019 0.000 1.068 59 V CA 0.854 63.166 62.300 0.020 0.000 1.090 59 V CB -0.263 31.576 31.823 0.028 0.000 0.710 59 V HN 0.426 nan 8.190 nan 0.000 0.467 60 I N 0.947 121.521 120.570 0.006 0.000 2.235 60 I HA -0.023 4.147 4.170 0.000 0.000 0.241 60 I C 2.740 178.899 176.117 0.070 0.000 1.085 60 I CA 1.776 63.115 61.300 0.065 0.000 1.378 60 I CB -1.818 36.236 38.000 0.090 0.000 1.076 60 I HN 0.363 nan 8.210 nan 0.000 0.415 61 G N 0.280 109.104 108.800 0.039 0.000 2.550 61 G HA2 -0.366 3.594 3.960 0.000 0.000 0.222 61 G HA3 -0.366 3.594 3.960 0.000 0.000 0.222 61 G C 1.603 176.539 174.900 0.059 0.000 1.113 61 G CA 1.780 46.902 45.100 0.036 0.000 0.748 61 G HN 0.475 nan 8.290 nan 0.000 0.585 62 H N 0.770 119.818 119.070 -0.037 0.000 2.294 62 H HA 0.107 4.663 4.556 0.000 0.000 0.306 62 H C 2.763 178.032 175.328 -0.099 0.000 1.065 62 H CA 1.758 57.772 56.048 -0.056 0.000 1.343 62 H CB -0.469 29.258 29.762 -0.058 0.000 1.396 62 H HN 0.196 nan 8.280 nan 0.000 0.506 63 S N 0.467 115.913 115.700 -0.424 0.000 2.402 63 S HA -0.192 4.278 4.470 0.000 0.000 0.233 63 S C 2.012 176.243 174.600 -0.615 0.000 1.030 63 S CA 1.539 59.307 58.200 -0.720 0.000 1.003 63 S CB -0.215 62.565 63.200 -0.699 0.000 0.813 63 S HN 0.515 nan 8.310 nan 0.000 0.477 64 K N 1.579 121.946 120.400 -0.055 0.000 2.007 64 K HA -0.068 4.252 4.320 0.000 0.000 0.206 64 K C 0.664 177.295 176.600 0.053 0.000 1.047 64 K CA 0.792 57.230 56.287 0.252 0.000 0.937 64 K CB -0.140 32.495 32.500 0.224 0.000 0.718 64 K HN 0.118 nan 8.250 nan 0.000 0.438 65 E N 1.501 121.686 120.200 -0.026 0.000 2.820 65 E HA -0.121 4.229 4.350 0.000 0.000 0.251 65 E C 0.530 177.102 176.600 -0.047 0.000 0.944 65 E CA 0.411 56.795 56.400 -0.026 0.000 0.955 65 E CB 0.764 30.455 29.700 -0.016 0.000 0.904 65 E HN 0.292 nan 8.360 nan 0.000 0.513 66 T N 3.129 117.677 114.554 -0.011 0.000 2.559 66 T HA -0.071 4.279 4.350 0.000 0.000 0.251 66 T C 0.378 175.067 174.700 -0.018 0.000 1.122 66 T CA 1.002 63.096 62.100 -0.010 0.000 1.231 66 T CB -0.203 68.669 68.868 0.007 0.000 0.881 66 T HN 0.369 nan 8.240 nan 0.000 0.397 67 V N 2.645 122.555 119.914 -0.006 0.000 3.020 67 V HA -0.076 4.044 4.120 0.000 0.000 0.266 67 V C 0.660 176.753 176.094 -0.002 0.000 1.583 67 V CA 0.054 62.353 62.300 -0.002 0.000 1.531 67 V CB -0.752 31.073 31.823 0.003 0.000 0.913 67 V HN 0.466 nan 8.190 nan 0.000 0.530 68 V N 2.839 122.754 119.914 0.001 0.000 2.572 68 V HA 0.168 4.288 4.120 0.000 0.000 0.291 68 V C 0.884 176.986 176.094 0.015 0.000 1.039 68 V CA -0.485 61.818 62.300 0.005 0.000 1.055 68 V CB 0.187 32.013 31.823 0.004 0.000 0.969 68 V HN 1.265 nan 8.190 nan 0.000 0.482 69 C N 4.146 123.461 119.300 0.026 0.000 3.896 69 C HA -0.120 4.340 4.460 0.000 0.000 0.300 69 C C 1.644 176.653 174.990 0.033 0.000 1.322 69 C CA 0.725 59.763 59.018 0.033 0.000 2.130 69 C CB -2.349 25.404 27.740 0.022 0.000 1.363 69 C HN 1.273 nan 8.230 nan 0.000 0.642 70 G N 0.892 109.719 108.800 0.045 0.000 2.728 70 G HA2 0.370 4.330 3.960 0.000 0.000 0.223 70 G HA3 0.370 4.330 3.960 0.000 0.000 0.223 70 G C 0.897 175.830 174.900 0.055 0.000 1.379 70 G CA 0.780 45.903 45.100 0.038 0.000 0.870 70 G HN 0.992 nan 8.290 nan 0.000 0.591 71 S N 0.403 116.161 115.700 0.096 0.000 2.775 71 S HA -0.018 4.452 4.470 0.000 0.000 0.250 71 S C 1.884 176.534 174.600 0.082 0.000 1.391 71 S CA 0.819 59.094 58.200 0.125 0.000 0.972 71 S CB -0.006 63.355 63.200 0.268 0.000 0.963 71 S HN 0.814 nan 8.310 nan 0.000 0.570 72 V N -1.289 118.654 119.914 0.049 0.000 2.626 72 V HA 0.361 4.481 4.120 0.000 0.000 0.252 72 V C 1.490 177.548 176.094 -0.060 0.000 1.067 72 V CA 0.560 62.852 62.300 -0.012 0.000 1.081 72 V CB -2.600 29.210 31.823 -0.021 0.000 0.686 72 V HN 1.795 nan 8.190 nan 0.000 0.468 73 G N -0.619 108.063 108.800 -0.197 0.000 2.675 73 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 73 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 73 G C -0.393 174.301 174.900 -0.342 0.000 1.215 73 G CA -0.323 44.623 45.100 -0.257 0.000 0.777 73 G HN 0.146 nan 8.290 nan 0.000 0.638 74 L N 0.888 121.919 121.223 -0.320 0.000 2.129 74 L HA -0.084 4.256 4.340 0.000 0.000 0.212 74 L C 3.001 179.833 176.870 -0.063 0.000 1.087 74 L CA 2.412 57.135 54.840 -0.195 0.000 0.757 74 L CB -0.750 41.247 42.059 -0.103 0.000 0.896 74 L HN 0.757 nan 8.230 nan 0.000 0.434 75 L N -0.193 121.018 121.223 -0.019 0.000 2.013 75 L HA -0.133 4.207 4.340 0.000 0.000 0.212 75 L C 2.382 179.350 176.870 0.162 0.000 1.073 75 L CA 2.247 57.138 54.840 0.085 0.000 0.753 75 L CB -1.428 40.702 42.059 0.117 0.000 0.890 75 L HN 0.249 nan 8.230 nan 0.000 0.432 76 G N -0.401 108.459 108.800 0.100 0.000 2.440 76 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 76 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 76 G C 1.658 176.608 174.900 0.084 0.000 1.154 76 G CA 1.183 46.346 45.100 0.105 0.000 0.767 76 G HN 0.492 nan 8.290 nan 0.000 0.552 77 I N 1.411 122.001 120.570 0.033 0.000 2.179 77 I HA -0.204 3.966 4.170 0.000 0.000 0.242 77 I C 3.337 179.571 176.117 0.194 0.000 1.088 77 I CA 1.025 62.382 61.300 0.096 0.000 1.357 77 I CB -0.323 37.734 38.000 0.096 0.000 1.051 77 I HN 0.248 nan 8.210 nan 0.000 0.409 78 A N 0.110 123.023 122.820 0.154 0.000 1.948 78 A HA -0.272 4.048 4.320 0.000 0.000 0.220 78 A C 2.071 179.693 177.584 0.063 0.000 1.177 78 A CA 1.733 53.858 52.037 0.147 0.000 0.636 78 A CB -1.263 17.845 19.000 0.180 0.000 0.815 78 A HN 0.602 nan 8.150 nan 0.000 0.449 79 W N -0.587 120.645 121.300 -0.114 0.000 2.388 79 W HA -0.012 4.648 4.660 0.000 0.000 0.294 79 W C 2.741 179.094 176.519 -0.276 0.000 1.212 79 W CA 0.996 58.083 57.345 -0.430 0.000 1.271 79 W CB 0.015 29.225 29.460 -0.416 0.000 1.126 79 W HN 0.419 nan 8.180 nan 0.000 0.535 80 A N -0.388 122.451 122.820 0.033 0.000 1.902 80 A HA -0.179 4.141 4.320 0.000 0.000 0.217 80 A C 1.635 179.076 177.584 -0.239 0.000 1.181 80 A CA 1.398 53.349 52.037 -0.142 0.000 0.623 80 A CB -1.138 17.699 19.000 -0.272 0.000 0.818 80 A HN 0.287 nan 8.150 nan 0.000 0.443 81 F N 0.082 119.893 119.950 -0.232 0.000 2.098 81 F HA 0.035 4.562 4.527 0.000 0.000 0.294 81 F C 2.723 178.488 175.800 -0.058 0.000 1.107 81 F CA 1.360 59.194 58.000 -0.277 0.000 1.234 81 F CB -0.912 37.639 39.000 -0.749 0.000 1.002 81 F HN 0.276 nan 8.300 nan 0.000 0.472 82 G N -0.455 108.386 108.800 0.068 0.000 2.418 82 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 82 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 82 G C 2.011 177.006 174.900 0.158 0.000 1.158 82 G CA 0.829 45.981 45.100 0.087 0.000 0.771 82 G HN 0.518 nan 8.290 nan 0.000 0.545 83 G N 0.282 109.171 108.800 0.148 0.000 2.422 83 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 83 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 83 G C 1.802 176.835 174.900 0.221 0.000 1.146 83 G CA 0.955 46.190 45.100 0.226 0.000 0.769 83 G HN 0.261 nan 8.290 nan 0.000 0.547 84 M N 0.426 120.120 119.600 0.157 0.000 2.200 84 M HA 0.131 4.611 4.480 0.000 0.000 0.265 84 M C 2.449 178.896 176.300 0.244 0.000 1.066 84 M CA 0.578 55.982 55.300 0.173 0.000 1.127 84 M CB -0.615 32.072 32.600 0.144 0.000 1.379 84 M HN 0.109 nan 8.290 nan 0.000 0.420 85 I N -0.430 120.319 120.570 0.299 0.000 2.315 85 I HA -0.256 3.914 4.170 0.000 0.000 0.248 85 I C 2.395 178.634 176.117 0.204 0.000 1.117 85 I CA 1.132 62.547 61.300 0.192 0.000 1.404 85 I CB -1.332 36.783 38.000 0.192 0.000 1.071 85 I HN 0.166 nan 8.210 nan 0.000 0.419 86 F N 1.927 121.950 119.950 0.122 0.000 2.069 86 F HA -0.212 4.315 4.527 0.000 0.000 0.298 86 F C 2.435 178.311 175.800 0.127 0.000 1.113 86 F CA 1.672 59.748 58.000 0.127 0.000 1.214 86 F CB -0.870 38.213 39.000 0.138 0.000 0.978 86 F HN -0.143 nan 8.300 nan 0.000 0.474 87 V N 1.073 120.829 119.914 -0.263 0.000 2.295 87 V HA -0.311 3.809 4.120 0.000 0.000 0.246 87 V C 2.602 178.627 176.094 -0.114 0.000 1.049 87 V CA 2.176 64.269 62.300 -0.344 0.000 1.024 87 V CB -0.803 30.933 31.823 -0.145 0.000 0.648 87 V HN 0.425 nan 8.190 nan 0.000 0.447 88 L N -0.669 120.540 121.223 -0.022 0.000 2.072 88 L HA -0.100 4.240 4.340 0.000 0.000 0.205 88 L C 2.452 179.316 176.870 -0.011 0.000 1.079 88 L CA 0.929 55.767 54.840 -0.004 0.000 0.752 88 L CB -0.628 41.438 42.059 0.012 0.000 0.906 88 L HN 0.180 nan 8.230 nan 0.000 0.436 89 V N -0.866 119.051 119.914 0.005 0.000 2.343 89 V HA -0.337 3.783 4.120 0.000 0.000 0.247 89 V C 2.254 178.351 176.094 0.006 0.000 1.051 89 V CA 1.795 64.102 62.300 0.011 0.000 1.036 89 V CB -0.732 31.118 31.823 0.046 0.000 0.654 89 V HN 0.388 nan 8.190 nan 0.000 0.451 90 Y N 0.647 120.872 120.300 -0.126 0.000 2.114 90 Y HA -0.348 4.203 4.550 0.000 0.000 0.282 90 Y C 2.560 178.397 175.900 -0.104 0.000 1.165 90 Y CA 2.239 60.249 58.100 -0.150 0.000 1.148 90 Y CB -0.541 37.716 38.460 -0.339 0.000 0.972 90 Y HN 0.270 nan 8.280 nan 0.000 0.504 91 C N -0.120 119.159 119.300 -0.034 0.000 2.448 91 C HA -0.044 4.416 4.460 0.000 0.000 0.280 91 C C 2.118 177.042 174.990 -0.109 0.000 1.398 91 C CA 1.154 60.126 59.018 -0.077 0.000 1.774 91 C CB -1.645 26.095 27.740 0.000 0.000 1.888 91 C HN 0.788 nan 8.230 nan 0.000 0.519 92 T N -1.959 112.542 114.554 -0.089 0.000 2.589 92 T HA 0.569 4.919 4.350 0.000 0.000 0.178 92 T C 1.843 176.499 174.700 -0.073 0.000 0.708 92 T CA 1.079 63.138 62.100 -0.070 0.000 1.734 92 T CB -0.724 68.115 68.868 -0.047 0.000 2.792 92 T HN 0.684 nan 8.240 nan 0.000 0.406 93 A N 1.482 124.287 122.820 -0.026 0.000 1.620 93 A HA -0.268 4.052 4.320 0.000 0.000 0.371 93 A C 2.315 179.889 177.584 -0.017 0.000 2.153 93 A CA 3.138 55.172 52.037 -0.004 0.000 1.078 93 A CB -2.461 16.521 19.000 -0.031 0.000 1.472 93 A HN 1.855 nan 8.150 nan 0.000 0.715 94 G N -2.050 106.710 108.800 -0.066 0.000 2.601 94 G HA2 0.182 4.142 3.960 0.000 0.000 0.214 94 G HA3 0.182 4.142 3.960 0.000 0.000 0.214 94 G C 0.870 175.750 174.900 -0.033 0.000 1.132 94 G CA 1.387 46.452 45.100 -0.059 0.000 0.761 94 G HN 1.025 nan 8.290 nan 0.000 0.550 95 I N -0.622 119.935 120.570 -0.020 0.000 4.661 95 I HA 0.097 4.267 4.170 0.000 0.000 0.372 95 I C 0.810 176.940 176.117 0.022 0.000 1.209 95 I CA 0.965 62.265 61.300 -0.000 0.000 1.313 95 I CB 0.072 38.063 38.000 -0.016 0.000 1.949 95 I HN 0.152 nan 8.210 nan 0.000 0.651 96 S N -2.099 113.617 115.700 0.027 0.000 2.631 96 S HA 0.348 4.818 4.470 0.000 0.000 0.248 96 S C 1.228 175.876 174.600 0.080 0.000 0.949 96 S CA 0.457 58.679 58.200 0.037 0.000 1.470 96 S CB 0.948 64.110 63.200 -0.062 0.000 1.248 96 S HN 0.544 nan 8.310 nan 0.000 0.662 97 G N 1.670 110.537 108.800 0.111 0.000 2.336 97 G HA2 0.142 4.102 3.960 0.000 0.000 0.233 97 G HA3 0.142 4.102 3.960 0.000 0.000 0.233 97 G C 1.228 176.292 174.900 0.273 0.000 1.053 97 G CA 0.411 45.654 45.100 0.237 0.000 0.625 97 G HN 2.041 nan 8.290 nan 0.000 0.511 98 G N -0.387 108.535 108.800 0.203 0.000 2.368 98 G HA2 -0.207 3.753 3.960 0.000 0.000 0.290 98 G HA3 -0.207 3.753 3.960 0.000 0.000 0.290 98 G C 0.474 175.428 174.900 0.091 0.000 1.098 98 G CA 1.342 46.502 45.100 0.100 0.000 1.073 98 G HN 1.033 nan 8.290 nan 0.000 0.511 99 H N 0.332 119.364 119.070 -0.062 0.000 2.337 99 H HA 0.109 4.665 4.556 0.000 0.000 0.311 99 H C 2.169 177.445 175.328 -0.088 0.000 1.054 99 H CA 0.566 56.592 56.048 -0.037 0.000 1.385 99 H CB 0.266 30.066 29.762 0.063 0.000 1.437 99 H HN 0.590 nan 8.280 nan 0.000 0.553 100 I N 0.858 121.427 120.570 -0.002 0.000 5.852 100 I HA -0.284 3.886 4.170 0.000 0.000 0.156 100 I C -0.225 175.809 176.117 -0.139 0.000 1.816 100 I CA 0.546 61.769 61.300 -0.129 0.000 2.055 100 I CB -2.340 35.494 38.000 -0.276 0.000 3.396 100 I HN 0.481 nan 8.210 nan 0.000 0.179 101 N N 0.504 119.196 118.700 -0.014 0.000 3.063 101 N HA 0.273 5.013 4.740 0.000 0.000 0.242 101 N C -2.229 173.332 175.510 0.085 0.000 1.146 101 N CA -1.057 51.992 53.050 -0.002 0.000 0.974 101 N CB 1.757 40.214 38.487 -0.050 0.000 1.584 101 N HN -0.324 nan 8.380 nan 0.000 0.636 102 P HA -0.045 nan 4.420 nan 0.000 0.219 102 P C 0.912 178.310 177.300 0.164 0.000 1.146 102 P CA 1.365 64.584 63.100 0.198 0.000 0.808 102 P CB 0.348 32.199 31.700 0.252 0.000 0.779 103 A N -0.969 121.934 122.820 0.139 0.000 1.970 103 A HA -0.070 4.250 4.320 0.000 0.000 0.216 103 A C 2.243 179.866 177.584 0.066 0.000 1.170 103 A CA 1.154 53.246 52.037 0.093 0.000 0.645 103 A CB -1.435 17.664 19.000 0.164 0.000 0.816 103 A HN 0.017 nan 8.150 nan 0.000 0.447 104 V N -0.269 119.662 119.914 0.027 0.000 2.307 104 V HA -0.214 3.906 4.120 0.000 0.000 0.245 104 V C 2.738 178.821 176.094 -0.018 0.000 1.045 104 V CA 2.490 64.747 62.300 -0.072 0.000 1.024 104 V CB -1.271 30.456 31.823 -0.161 0.000 0.651 104 V HN 0.571 nan 8.190 nan 0.000 0.449 105 T N 0.258 114.913 114.554 0.168 0.000 2.720 105 T HA -0.228 4.122 4.350 0.000 0.000 0.268 105 T C 1.706 176.532 174.700 0.211 0.000 1.037 105 T CA 2.089 64.382 62.100 0.322 0.000 1.144 105 T CB -0.421 68.657 68.868 0.350 0.000 0.864 105 T HN 0.412 nan 8.240 nan 0.000 0.444 106 F N 2.018 121.932 119.950 -0.060 0.000 2.102 106 F HA 0.067 4.594 4.527 0.000 0.000 0.298 106 F C 2.420 178.234 175.800 0.024 0.000 1.105 106 F CA 1.078 58.999 58.000 -0.130 0.000 1.239 106 F CB -1.020 37.580 39.000 -0.666 0.000 0.991 106 F HN 0.166 nan 8.300 nan 0.000 0.474 107 G N 0.673 109.433 108.800 -0.066 0.000 2.440 107 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 107 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 107 G C 1.827 176.741 174.900 0.023 0.000 1.154 107 G CA 1.179 46.247 45.100 -0.054 0.000 0.767 107 G HN 0.440 nan 8.290 nan 0.000 0.552 108 L N -0.763 120.428 121.223 -0.052 0.000 2.093 108 L HA 0.047 4.387 4.340 0.000 0.000 0.208 108 L C 2.542 179.443 176.870 0.052 0.000 1.085 108 L CA 0.839 55.666 54.840 -0.022 0.000 0.755 108 L CB -0.424 41.616 42.059 -0.031 0.000 0.904 108 L HN 0.258 nan 8.230 nan 0.000 0.435 109 F N 0.977 120.873 119.950 -0.089 0.000 2.102 109 F HA -0.219 4.308 4.527 0.000 0.000 0.298 109 F C 2.172 177.886 175.800 -0.144 0.000 1.105 109 F CA 1.502 59.438 58.000 -0.106 0.000 1.239 109 F CB -0.294 38.652 39.000 -0.090 0.000 0.991 109 F HN -0.132 nan 8.300 nan 0.000 0.474 110 L N 0.345 121.294 121.223 -0.458 0.000 2.042 110 L HA -0.155 4.185 4.340 0.000 0.000 0.210 110 L C 1.874 178.519 176.870 -0.375 0.000 1.076 110 L CA 1.172 55.679 54.840 -0.554 0.000 0.749 110 L CB -1.453 40.355 42.059 -0.418 0.000 0.893 110 L HN 0.273 nan 8.230 nan 0.000 0.432 111 A N 0.343 123.058 122.820 -0.174 0.000 3.202 111 A HA 0.171 4.491 4.320 0.000 0.000 0.258 111 A C 0.604 178.140 177.584 -0.081 0.000 1.572 111 A CA -0.532 51.459 52.037 -0.077 0.000 1.241 111 A CB -0.529 18.530 19.000 0.099 0.000 1.127 111 A HN 0.248 nan 8.150 nan 0.000 0.648 112 R N 0.785 121.171 120.500 -0.191 0.000 1.568 112 R HA -0.189 4.151 4.340 0.000 0.000 0.169 112 R C 0.341 176.605 176.300 -0.060 0.000 0.451 112 R CA 1.191 57.201 56.100 -0.151 0.000 0.345 112 R CB -1.251 28.961 30.300 -0.146 0.000 1.666 112 R HN 0.649 nan 8.270 nan 0.000 0.572 113 K N -0.019 120.364 120.400 -0.027 0.000 2.483 113 K HA 0.203 4.523 4.320 0.000 0.000 0.206 113 K C -0.784 175.811 176.600 -0.008 0.000 1.086 113 K CA -0.059 56.228 56.287 -0.000 0.000 1.052 113 K CB 1.054 33.573 32.500 0.031 0.000 0.904 113 K HN 0.123 nan 8.250 nan 0.000 0.557 114 V N 0.949 120.858 119.914 -0.007 0.000 3.077 114 V HA 0.124 4.244 4.120 0.000 0.000 0.299 114 V C -0.616 175.512 176.094 0.056 0.000 1.276 114 V CA -1.032 61.257 62.300 -0.018 0.000 0.993 114 V CB 2.194 34.019 31.823 0.003 0.000 1.076 114 V HN 0.278 nan 8.190 nan 0.000 0.434 115 S N 2.965 118.658 115.700 -0.012 0.000 2.672 115 S HA 0.505 4.975 4.470 0.000 0.000 0.276 115 S C 0.763 175.426 174.600 0.104 0.000 1.207 115 S CA -0.315 57.919 58.200 0.057 0.000 1.002 115 S CB 1.501 64.666 63.200 -0.058 0.000 0.998 115 S HN 0.787 nan 8.310 nan 0.000 0.542 116 L N 1.234 122.558 121.223 0.168 0.000 2.012 116 L HA 0.014 4.354 4.340 0.000 0.000 0.210 116 L C 2.162 178.966 176.870 -0.110 0.000 1.073 116 L CA 1.771 56.584 54.840 -0.046 0.000 0.748 116 L CB -1.264 40.825 42.059 0.049 0.000 0.891 116 L HN 0.844 nan 8.230 nan 0.000 0.431 117 L N -0.119 121.066 121.223 -0.064 0.000 2.012 117 L HA -0.219 4.121 4.340 0.000 0.000 0.210 117 L C 2.764 179.564 176.870 -0.116 0.000 1.073 117 L CA 2.138 56.940 54.840 -0.062 0.000 0.748 117 L CB -0.814 41.213 42.059 -0.052 0.000 0.891 117 L HN 0.382 nan 8.230 nan 0.000 0.431 118 R N -0.664 119.677 120.500 -0.265 0.000 2.091 118 R HA -0.177 4.163 4.340 0.000 0.000 0.238 118 R C 2.188 178.255 176.300 -0.387 0.000 1.136 118 R CA 1.473 57.312 56.100 -0.434 0.000 0.959 118 R CB -0.451 29.445 30.300 -0.673 0.000 0.856 118 R HN 0.531 nan 8.270 nan 0.000 0.437 119 A N 1.226 123.880 122.820 -0.278 0.000 1.892 119 A HA -0.182 4.138 4.320 0.000 0.000 0.218 119 A C 2.215 179.774 177.584 -0.041 0.000 1.188 119 A CA 1.456 53.391 52.037 -0.171 0.000 0.631 119 A CB -0.671 18.199 19.000 -0.216 0.000 0.822 119 A HN 0.351 nan 8.150 nan 0.000 0.447 120 L N -0.600 120.596 121.223 -0.046 0.000 2.056 120 L HA -0.145 4.195 4.340 0.000 0.000 0.207 120 L C 2.601 179.540 176.870 0.115 0.000 1.078 120 L CA 1.282 56.145 54.840 0.038 0.000 0.749 120 L CB -0.768 41.304 42.059 0.021 0.000 0.901 120 L HN 0.272 nan 8.230 nan 0.000 0.433 121 V N -0.945 119.048 119.914 0.132 0.000 2.332 121 V HA -0.318 3.802 4.120 0.000 0.000 0.248 121 V C 2.373 178.643 176.094 0.293 0.000 1.055 121 V CA 1.707 64.130 62.300 0.205 0.000 1.038 121 V CB -0.664 31.302 31.823 0.237 0.000 0.651 121 V HN 0.286 nan 8.190 nan 0.000 0.450 122 Y N -0.388 119.972 120.300 0.099 0.000 2.145 122 Y HA -0.163 4.387 4.550 0.000 0.000 0.286 122 Y C 2.525 178.498 175.900 0.120 0.000 1.145 122 Y CA 1.128 59.281 58.100 0.089 0.000 1.148 122 Y CB -0.799 37.682 38.460 0.036 0.000 0.981 122 Y HN 0.218 nan 8.280 nan 0.000 0.507 123 M N -1.149 118.619 119.600 0.279 0.000 2.213 123 M HA -0.194 4.286 4.480 0.000 0.000 0.263 123 M C 2.027 178.469 176.300 0.237 0.000 1.062 123 M CA 1.546 56.998 55.300 0.253 0.000 1.105 123 M CB -0.449 32.307 32.600 0.260 0.000 1.385 123 M HN 0.184 nan 8.290 nan 0.000 0.417 124 I N -0.020 120.678 120.570 0.213 0.000 2.286 124 I HA -0.173 3.997 4.170 0.000 0.000 0.245 124 I C 2.703 178.955 176.117 0.226 0.000 1.104 124 I CA 0.969 62.389 61.300 0.199 0.000 1.397 124 I CB -0.448 37.649 38.000 0.161 0.000 1.072 124 I HN 0.211 nan 8.210 nan 0.000 0.417 125 A N 0.164 123.113 122.820 0.215 0.000 1.972 125 A HA -0.255 4.065 4.320 0.000 0.000 0.219 125 A C 2.214 179.986 177.584 0.312 0.000 1.169 125 A CA 1.612 53.797 52.037 0.246 0.000 0.635 125 A CB -0.516 18.589 19.000 0.176 0.000 0.810 125 A HN 0.464 nan 8.150 nan 0.000 0.446 126 Q N -1.272 118.669 119.800 0.235 0.000 2.049 126 Q HA -0.121 4.219 4.340 0.000 0.000 0.198 126 Q C 2.276 178.427 176.000 0.252 0.000 0.971 126 Q CA 1.629 57.551 55.803 0.198 0.000 0.833 126 Q CB -0.374 28.458 28.738 0.157 0.000 0.896 126 Q HN 0.724 nan 8.270 nan 0.000 0.434 127 C N 0.446 119.929 119.300 0.304 0.000 2.429 127 C HA -0.095 4.365 4.460 0.000 0.000 0.277 127 C C 2.511 177.759 174.990 0.431 0.000 1.262 127 C CA 0.530 59.801 59.018 0.421 0.000 1.733 127 C CB -0.944 27.051 27.740 0.425 0.000 2.010 127 C HN 0.478 nan 8.230 nan 0.000 0.483 128 L N 0.789 122.247 121.223 0.391 0.000 2.017 128 L HA -0.058 4.282 4.340 0.000 0.000 0.208 128 L C 2.845 179.966 176.870 0.418 0.000 1.073 128 L CA 1.865 56.955 54.840 0.416 0.000 0.745 128 L CB -1.248 41.054 42.059 0.406 0.000 0.894 128 L HN 0.492 nan 8.230 nan 0.000 0.432 129 G N -0.464 108.543 108.800 0.345 0.000 2.418 129 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 129 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 129 G C 1.794 176.676 174.900 -0.030 0.000 1.158 129 G CA 0.819 45.826 45.100 -0.155 0.000 0.771 129 G HN 0.462 nan 8.290 nan 0.000 0.545 130 A N 0.933 123.825 122.820 0.120 0.000 1.892 130 A HA -0.078 4.242 4.320 0.000 0.000 0.218 130 A C 2.414 180.071 177.584 0.122 0.000 1.188 130 A CA 1.579 53.709 52.037 0.155 0.000 0.631 130 A CB -0.447 18.696 19.000 0.238 0.000 0.822 130 A HN 0.394 nan 8.150 nan 0.000 0.447 131 I N -0.661 119.998 120.570 0.149 0.000 2.179 131 I HA -0.338 3.832 4.170 0.000 0.000 0.242 131 I C 2.529 178.686 176.117 0.067 0.000 1.088 131 I CA 1.309 62.669 61.300 0.100 0.000 1.357 131 I CB -0.482 37.593 38.000 0.126 0.000 1.051 131 I HN 0.399 nan 8.210 nan 0.000 0.409 132 C N 0.814 120.152 119.300 0.065 0.000 2.425 132 C HA -0.103 4.357 4.460 0.000 0.000 0.277 132 C C 2.945 177.919 174.990 -0.027 0.000 1.280 132 C CA 1.019 60.044 59.018 0.012 0.000 1.744 132 C CB -1.782 25.951 27.740 -0.010 0.000 1.989 132 C HN 0.688 nan 8.230 nan 0.000 0.491 133 G N 0.402 109.191 108.800 -0.018 0.000 2.414 133 G HA2 -0.120 3.840 3.960 0.000 0.000 0.215 133 G HA3 -0.120 3.840 3.960 0.000 0.000 0.215 133 G C 1.665 176.587 174.900 0.038 0.000 1.188 133 G CA 1.262 46.371 45.100 0.016 0.000 0.783 133 G HN 0.377 nan 8.290 nan 0.000 0.537 134 V N 1.658 121.598 119.914 0.045 0.000 2.287 134 V HA -0.077 4.043 4.120 0.000 0.000 0.248 134 V C 3.069 179.178 176.094 0.024 0.000 1.053 134 V CA 1.946 64.287 62.300 0.067 0.000 1.027 134 V CB -1.150 30.725 31.823 0.088 0.000 0.646 134 V HN 0.434 nan 8.190 nan 0.000 0.447 135 G N -1.164 107.632 108.800 -0.007 0.000 2.625 135 G HA2 -0.126 3.834 3.960 0.000 0.000 0.214 135 G HA3 -0.126 3.834 3.960 0.000 0.000 0.214 135 G C 1.489 176.324 174.900 -0.109 0.000 1.132 135 G CA 0.434 45.497 45.100 -0.062 0.000 0.782 135 G HN 0.472 nan 8.290 nan 0.000 0.538 136 L N -0.191 120.977 121.223 -0.092 0.000 2.408 136 L HA 0.165 4.505 4.340 0.000 0.000 0.215 136 L C 2.675 179.461 176.870 -0.139 0.000 1.081 136 L CA 0.175 54.910 54.840 -0.174 0.000 0.840 136 L CB 0.308 42.287 42.059 -0.134 0.000 1.002 136 L HN 0.073 nan 8.230 nan 0.000 0.468 137 V N -0.031 119.875 119.914 -0.012 0.000 2.244 137 V HA -0.297 3.823 4.120 0.000 0.000 0.244 137 V C 2.379 178.475 176.094 0.002 0.000 1.042 137 V CA 2.078 64.414 62.300 0.060 0.000 1.006 137 V CB -0.680 31.200 31.823 0.094 0.000 0.641 137 V HN 0.437 nan 8.190 nan 0.000 0.446 138 K N 1.454 121.652 120.400 -0.337 0.000 1.969 138 K HA -0.154 4.166 4.320 0.000 0.000 0.223 138 K C 1.452 177.905 176.600 -0.246 0.000 1.048 138 K CA 1.881 57.713 56.287 -0.759 0.000 0.983 138 K CB -0.614 31.195 32.500 -1.151 0.000 0.738 138 K HN 0.403 nan 8.250 nan 0.000 0.446 139 A N 0.297 123.012 122.820 -0.175 0.000 3.110 139 A HA 0.084 4.404 4.320 0.000 0.000 0.265 139 A C 0.351 178.031 177.584 0.160 0.000 1.962 139 A CA 0.489 52.505 52.037 -0.034 0.000 1.493 139 A CB -1.266 17.697 19.000 -0.062 0.000 0.941 139 A HN 0.630 nan 8.150 nan 0.000 0.610 140 F N -1.674 118.244 119.950 -0.053 0.000 1.731 140 F HA 0.105 4.632 4.527 0.000 0.000 0.250 140 F C 0.767 176.568 175.800 0.001 0.000 1.219 140 F CA -0.251 57.746 58.000 -0.004 0.000 1.314 140 F CB 0.319 39.341 39.000 0.037 0.000 1.890 140 F HN 0.265 nan 8.300 nan 0.000 0.277 141 M N 1.132 120.852 119.600 0.200 0.000 2.959 141 M HA 0.284 4.764 4.480 0.000 0.000 0.337 141 M C 0.673 177.047 176.300 0.123 0.000 1.220 141 M CA -0.049 55.316 55.300 0.109 0.000 0.893 141 M CB 0.879 33.551 32.600 0.120 0.000 1.322 141 M HN 0.009 nan 8.290 nan 0.000 0.519 142 K N 1.958 122.400 120.400 0.070 0.000 2.020 142 K HA -0.130 4.190 4.320 0.000 0.000 0.212 142 K C 1.893 178.552 176.600 0.098 0.000 1.050 142 K CA 2.358 58.680 56.287 0.057 0.000 0.929 142 K CB -0.472 32.025 32.500 -0.005 0.000 0.714 142 K HN 0.555 nan 8.250 nan 0.000 0.443 143 G N 1.220 110.042 108.800 0.036 0.000 2.719 143 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 143 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 143 G C -0.915 173.948 174.900 -0.062 0.000 1.234 143 G CA 1.332 46.427 45.100 -0.008 0.000 0.788 143 G HN 0.401 nan 8.290 nan 0.000 0.619 144 P HA -0.062 nan 4.420 nan 0.000 0.217 144 P C 1.462 178.612 177.300 -0.251 0.000 1.150 144 P CA 0.987 63.941 63.100 -0.243 0.000 0.832 144 P CB -0.137 31.527 31.700 -0.059 0.000 0.787 145 Y N 1.181 121.412 120.300 -0.115 0.000 1.974 145 Y HA -0.344 4.207 4.550 0.000 0.000 0.255 145 Y C 2.226 178.116 175.900 -0.016 0.000 1.125 145 Y CA 1.902 59.982 58.100 -0.033 0.000 1.085 145 Y CB -1.156 37.318 38.460 0.023 0.000 0.957 145 Y HN -0.153 nan 8.280 nan 0.000 0.484 146 N N 0.460 119.392 118.700 0.385 0.000 2.184 146 N HA -0.279 4.462 4.740 0.000 0.000 0.190 146 N C 1.867 177.439 175.510 0.103 0.000 1.011 146 N CA 1.782 55.021 53.050 0.314 0.000 0.867 146 N CB -0.507 38.113 38.487 0.222 0.000 0.993 146 N HN 0.656 nan 8.380 nan 0.000 0.433 147 Q N -0.833 118.867 119.800 -0.166 0.000 2.167 147 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 147 Q C -0.434 175.434 176.000 -0.220 0.000 0.970 147 Q CA 0.916 56.519 55.803 -0.334 0.000 0.855 147 Q CB 0.135 28.434 28.738 -0.732 0.000 0.911 147 Q HN 0.141 nan 8.270 nan 0.000 0.438 148 F N 0.105 120.011 119.950 -0.073 0.000 2.334 148 F HA 0.405 4.932 4.527 0.000 0.000 0.343 148 F C 0.959 176.513 175.800 -0.409 0.000 1.136 148 F CA -1.022 56.871 58.000 -0.178 0.000 1.237 148 F CB 0.587 39.482 39.000 -0.174 0.000 1.525 148 F HN 0.085 nan 8.300 nan 0.000 0.528 149 G N 0.835 109.460 108.800 -0.291 0.000 2.429 149 G HA2 -0.223 3.737 3.960 0.000 0.000 0.314 149 G HA3 -0.223 3.737 3.960 0.000 0.000 0.314 149 G C 1.565 175.334 174.900 -1.886 0.000 0.957 149 G CA 0.849 45.274 45.100 -1.125 0.000 0.806 149 G HN 1.430 nan 8.290 nan 0.000 0.511 150 G N -1.234 106.615 108.800 -1.585 0.000 2.256 150 G HA2 0.082 4.042 3.960 0.000 0.000 0.279 150 G HA3 0.082 4.042 3.960 0.000 0.000 0.279 150 G C 2.152 176.622 174.900 -0.716 0.000 0.998 150 G CA 1.067 45.355 45.100 -1.353 0.000 0.720 150 G HN 2.455 nan 8.290 nan 0.000 0.521 151 G N -1.571 106.883 108.800 -0.577 0.000 2.189 151 G HA2 0.103 4.063 3.960 0.000 0.000 0.267 151 G HA3 0.103 4.063 3.960 0.000 0.000 0.267 151 G C 0.863 175.599 174.900 -0.272 0.000 0.975 151 G CA 1.341 46.259 45.100 -0.303 0.000 0.644 151 G HN 2.287 nan 8.290 nan 0.000 0.537 152 A N -0.318 122.272 122.820 -0.383 0.000 2.425 152 A HA 0.581 4.901 4.320 0.000 0.000 0.242 152 A C 0.481 177.866 177.584 -0.332 0.000 1.077 152 A CA 0.273 52.127 52.037 -0.306 0.000 0.781 152 A CB 0.181 19.017 19.000 -0.273 0.000 1.020 152 A HN 0.527 nan 8.150 nan 0.000 0.494 153 N N 0.555 119.004 118.700 -0.419 0.000 2.475 153 N HA 0.379 5.119 4.740 0.000 0.000 0.267 153 N C 0.085 175.297 175.510 -0.497 0.000 1.169 153 N CA 0.666 53.304 53.050 -0.687 0.000 0.947 153 N CB 0.748 38.409 38.487 -1.377 0.000 1.061 153 N HN 0.728 nan 8.380 nan 0.000 0.466 154 S N 0.275 115.815 115.700 -0.267 0.000 2.998 154 S HA 0.683 5.153 4.470 0.000 0.000 0.323 154 S C -0.612 174.093 174.600 0.174 0.000 1.141 154 S CA -0.863 57.352 58.200 0.025 0.000 0.873 154 S CB 0.996 64.194 63.200 -0.004 0.000 1.315 154 S HN 0.123 nan 8.310 nan 0.000 0.637 155 V N 0.340 120.342 119.914 0.147 0.000 2.919 155 V HA 0.876 4.996 4.120 0.000 0.000 0.316 155 V C -0.281 175.880 176.094 0.112 0.000 1.077 155 V CA -0.622 61.764 62.300 0.143 0.000 0.977 155 V CB 1.650 33.545 31.823 0.121 0.000 1.039 155 V HN 1.186 nan 8.190 nan 0.000 0.441 156 A N 2.303 125.211 122.820 0.147 0.000 2.355 156 A HA 0.667 4.987 4.320 0.000 0.000 0.317 156 A C -0.453 177.158 177.584 0.044 0.000 1.094 156 A CA -0.658 51.449 52.037 0.117 0.000 0.764 156 A CB 1.030 20.131 19.000 0.168 0.000 1.230 156 A HN 0.962 nan 8.150 nan 0.000 0.448 157 L N 2.986 124.203 121.223 -0.009 0.000 2.891 157 L HA 0.232 4.572 4.340 0.000 0.000 0.290 157 L C 1.005 177.754 176.870 -0.200 0.000 1.093 157 L CA 1.757 56.556 54.840 -0.069 0.000 1.108 157 L CB -0.387 41.645 42.059 -0.045 0.000 1.488 157 L HN 1.138 nan 8.230 nan 0.000 0.447 158 G N 2.705 111.315 108.800 -0.317 0.000 3.758 158 G HA2 -0.095 3.865 3.960 0.000 0.000 0.206 158 G HA3 -0.095 3.865 3.960 0.000 0.000 0.206 158 G C -0.589 173.849 174.900 -0.770 0.000 0.946 158 G CA -0.387 44.321 45.100 -0.653 0.000 0.885 158 G HN 0.433 nan 8.290 nan 0.000 0.392 159 Y N 1.878 122.180 120.300 0.003 0.000 2.485 159 Y HA 0.642 5.192 4.550 -0.000 0.000 0.345 159 Y C 0.261 176.167 175.900 0.009 0.000 0.998 159 Y CA -1.216 56.885 58.100 0.002 0.000 1.059 159 Y CB 1.141 39.596 38.460 -0.007 0.000 1.234 159 Y HN 0.328 nan 8.280 nan 0.000 0.461 160 N N 0.453 119.243 118.700 0.149 0.000 2.405 160 N HA 0.216 4.956 4.740 0.000 0.000 0.269 160 N C 0.354 175.920 175.510 0.093 0.000 1.249 160 N CA -0.708 52.403 53.050 0.102 0.000 0.974 160 N CB 0.787 39.323 38.487 0.082 0.000 1.204 160 N HN 0.519 nan 8.380 nan 0.000 0.565 161 K N -1.088 119.366 120.400 0.089 0.000 2.147 161 K HA -0.059 4.261 4.320 0.000 0.000 0.205 161 K C 1.794 178.416 176.600 0.037 0.000 1.049 161 K CA 1.364 57.692 56.287 0.068 0.000 0.936 161 K CB -0.608 32.004 32.500 0.187 0.000 0.722 161 K HN 0.755 nan 8.250 nan 0.000 0.446 162 G N 1.090 109.932 108.800 0.070 0.000 2.408 162 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 162 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 162 G C 1.530 176.438 174.900 0.013 0.000 1.150 162 G CA 0.933 46.066 45.100 0.056 0.000 0.776 162 G HN 0.187 nan 8.290 nan 0.000 0.542 163 T N 1.594 116.161 114.554 0.021 0.000 2.737 163 T HA 0.032 4.382 4.350 0.000 0.000 0.265 163 T C 2.839 177.499 174.700 -0.065 0.000 1.038 163 T CA 1.489 63.585 62.100 -0.006 0.000 1.144 163 T CB -0.353 68.547 68.868 0.054 0.000 0.866 163 T HN 0.350 nan 8.240 nan 0.000 0.434 164 A N 1.281 124.063 122.820 -0.063 0.000 1.877 164 A HA -0.040 4.280 4.320 0.000 0.000 0.216 164 A C 2.249 179.719 177.584 -0.190 0.000 1.186 164 A CA 1.434 53.397 52.037 -0.123 0.000 0.620 164 A CB -0.898 18.021 19.000 -0.133 0.000 0.822 164 A HN 0.414 nan 8.150 nan 0.000 0.443 165 L N 0.085 121.185 121.223 -0.205 0.000 2.046 165 L HA -0.040 4.300 4.340 0.000 0.000 0.208 165 L C 2.410 179.213 176.870 -0.112 0.000 1.077 165 L CA 2.371 57.083 54.840 -0.215 0.000 0.747 165 L CB -0.980 40.983 42.059 -0.159 0.000 0.896 165 L HN 0.310 nan 8.230 nan 0.000 0.432 166 G N -1.259 107.497 108.800 -0.073 0.000 2.422 166 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 166 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 166 G C 1.570 176.431 174.900 -0.065 0.000 1.146 166 G CA 0.720 45.789 45.100 -0.052 0.000 0.769 166 G HN 0.624 nan 8.290 nan 0.000 0.547 167 A N 0.490 123.255 122.820 -0.092 0.000 1.968 167 A HA 0.067 4.387 4.320 0.000 0.000 0.217 167 A C 2.221 179.760 177.584 -0.074 0.000 1.169 167 A CA 1.641 53.618 52.037 -0.101 0.000 0.638 167 A CB -0.195 18.717 19.000 -0.148 0.000 0.812 167 A HN 0.282 nan 8.150 nan 0.000 0.446 168 E N -0.015 120.138 120.200 -0.079 0.000 2.106 168 E HA -0.109 4.241 4.350 0.000 0.000 0.192 168 E C 1.943 178.545 176.600 0.004 0.000 0.984 168 E CA 0.842 57.215 56.400 -0.046 0.000 0.806 168 E CB -0.322 29.317 29.700 -0.103 0.000 0.750 168 E HN 0.721 nan 8.360 nan 0.000 0.458 169 I N 1.020 121.592 120.570 0.004 0.000 2.142 169 I HA -0.257 3.913 4.170 0.000 0.000 0.240 169 I C 2.540 178.714 176.117 0.094 0.000 1.078 169 I CA 0.898 62.233 61.300 0.059 0.000 1.343 169 I CB -0.131 37.893 38.000 0.040 0.000 1.046 169 I HN 0.091 nan 8.210 nan 0.000 0.405 170 I N 0.665 121.259 120.570 0.039 0.000 2.252 170 I HA -0.185 3.985 4.170 0.000 0.000 0.245 170 I C 2.513 178.699 176.117 0.114 0.000 1.102 170 I CA 1.708 63.039 61.300 0.051 0.000 1.385 170 I CB -0.979 37.007 38.000 -0.025 0.000 1.064 170 I HN 0.267 nan 8.210 nan 0.000 0.414 171 G N -0.047 108.784 108.800 0.051 0.000 2.440 171 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 171 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 171 G C 1.553 176.502 174.900 0.082 0.000 1.154 171 G CA 1.471 46.594 45.100 0.038 0.000 0.767 171 G HN 0.337 nan 8.290 nan 0.000 0.552 172 T N 0.408 115.024 114.554 0.104 0.000 2.904 172 T HA -0.020 4.330 4.350 0.000 0.000 0.267 172 T C 1.893 176.681 174.700 0.148 0.000 1.059 172 T CA 0.764 62.934 62.100 0.118 0.000 1.137 172 T CB -0.222 68.725 68.868 0.131 0.000 0.879 172 T HN 0.245 nan 8.240 nan 0.000 0.467 173 F N 2.114 122.102 119.950 0.063 0.000 2.095 173 F HA -0.172 4.355 4.527 0.000 0.000 0.298 173 F C 2.224 178.087 175.800 0.105 0.000 1.104 173 F CA 1.017 59.056 58.000 0.066 0.000 1.232 173 F CB -0.602 38.401 39.000 0.005 0.000 0.987 173 F HN -0.102 nan 8.300 nan 0.000 0.475 174 V N 0.546 120.595 119.914 0.225 0.000 2.287 174 V HA -0.302 3.818 4.120 0.000 0.000 0.248 174 V C 2.354 178.485 176.094 0.062 0.000 1.053 174 V CA 1.896 64.300 62.300 0.174 0.000 1.027 174 V CB -0.894 31.022 31.823 0.155 0.000 0.646 174 V HN 0.490 nan 8.190 nan 0.000 0.447 175 L N 0.037 121.289 121.223 0.049 0.000 1.994 175 L HA -0.114 4.226 4.340 0.000 0.000 0.208 175 L C 2.300 179.154 176.870 -0.026 0.000 1.071 175 L CA 2.111 56.965 54.840 0.022 0.000 0.745 175 L CB -0.564 41.519 42.059 0.041 0.000 0.892 175 L HN 0.128 nan 8.230 nan 0.000 0.431 176 V N -1.050 118.844 119.914 -0.035 0.000 2.591 176 V HA -0.233 3.887 4.120 0.000 0.000 0.249 176 V C 2.293 178.409 176.094 0.038 0.000 1.053 176 V CA 1.436 63.709 62.300 -0.045 0.000 1.068 176 V CB -1.039 30.789 31.823 0.009 0.000 0.689 176 V HN 0.600 nan 8.190 nan 0.000 0.462 177 Y N 2.180 122.330 120.300 -0.249 0.000 2.165 177 Y HA -0.255 4.295 4.550 0.000 0.000 0.286 177 Y C 2.573 178.460 175.900 -0.022 0.000 1.155 177 Y CA 2.075 60.042 58.100 -0.221 0.000 1.164 177 Y CB -0.965 37.153 38.460 -0.569 0.000 0.978 177 Y HN 0.299 nan 8.280 nan 0.000 0.513 178 T N -0.276 114.163 114.554 -0.193 0.000 2.777 178 T HA -0.140 4.210 4.350 0.000 0.000 0.266 178 T C 2.240 176.860 174.700 -0.133 0.000 1.040 178 T CA 1.563 63.531 62.100 -0.220 0.000 1.141 178 T CB -0.854 67.948 68.868 -0.110 0.000 0.868 178 T HN 0.186 nan 8.240 nan 0.000 0.444 179 V N 0.961 120.798 119.914 -0.128 0.000 2.287 179 V HA -0.173 3.947 4.120 0.000 0.000 0.248 179 V C 2.177 178.143 176.094 -0.214 0.000 1.053 179 V CA 1.724 63.904 62.300 -0.201 0.000 1.027 179 V CB -0.820 30.810 31.823 -0.322 0.000 0.646 179 V HN 0.349 nan 8.190 nan 0.000 0.447 180 F N 1.158 121.030 119.950 -0.130 0.000 2.126 180 F HA -0.183 4.344 4.527 0.000 0.000 0.299 180 F C 2.616 178.417 175.800 0.001 0.000 1.096 180 F CA 1.968 59.866 58.000 -0.169 0.000 1.255 180 F CB -0.717 38.076 39.000 -0.345 0.000 0.997 180 F HN 0.110 nan 8.300 nan 0.000 0.479 181 S N -0.682 115.127 115.700 0.182 0.000 2.522 181 S HA 0.077 4.547 4.470 0.000 0.000 0.227 181 S C 1.836 176.455 174.600 0.032 0.000 0.986 181 S CA 0.589 58.852 58.200 0.105 0.000 0.929 181 S CB -0.350 62.821 63.200 -0.049 0.000 0.769 181 S HN 0.307 nan 8.310 nan 0.000 0.529 182 A N 1.283 124.096 122.820 -0.012 0.000 2.337 182 A HA 0.325 4.645 4.320 0.000 0.000 0.227 182 A C 0.945 178.518 177.584 -0.018 0.000 1.259 182 A CA -0.062 51.961 52.037 -0.022 0.000 0.870 182 A CB -0.176 18.797 19.000 -0.044 0.000 0.927 182 A HN 0.302 nan 8.150 nan 0.000 0.497 183 T N 0.398 114.952 114.554 -0.000 0.000 2.816 183 T HA 0.355 4.705 4.350 0.000 0.000 0.282 183 T C -0.589 174.133 174.700 0.036 0.000 0.993 183 T CA -0.056 62.049 62.100 0.008 0.000 0.994 183 T CB 0.817 69.709 68.868 0.039 0.000 1.025 183 T HN 0.325 nan 8.240 nan 0.000 0.529 184 D N -0.181 120.240 120.400 0.034 0.000 2.645 184 D HA 0.375 5.015 4.640 0.000 0.000 0.228 184 D C -1.796 174.527 176.300 0.039 0.000 1.148 184 D CA -1.406 52.615 54.000 0.036 0.000 0.860 184 D CB 2.274 43.089 40.800 0.026 0.000 1.548 184 D HN 0.197 nan 8.370 nan 0.000 0.460 185 P HA 0.117 nan 4.420 nan 0.000 0.251 185 P C -0.008 177.307 177.300 0.024 0.000 1.223 185 P CA 0.361 63.481 63.100 0.033 0.000 0.796 185 P CB 0.451 32.170 31.700 0.032 0.000 1.068 197 L N 2.499 123.721 121.223 -0.001 0.000 2.376 197 L HA 0.896 5.236 4.340 0.000 0.000 0.258 197 L C -0.472 176.418 176.870 0.033 0.000 1.013 197 L CA -0.924 53.914 54.840 -0.003 0.000 0.822 197 L CB 2.060 44.100 42.059 -0.031 0.000 1.388 197 L HN 0.697 nan 8.230 nan 0.000 0.413 198 A N 1.309 124.160 122.820 0.052 0.000 2.288 198 A HA 0.730 5.050 4.320 0.000 0.000 0.320 198 A C -2.225 175.445 177.584 0.145 0.000 1.217 198 A CA -1.309 50.788 52.037 0.101 0.000 0.840 198 A CB 0.981 20.026 19.000 0.076 0.000 1.179 198 A HN 0.576 nan 8.150 nan 0.000 0.504 199 P HA -0.068 nan 4.420 nan 0.000 0.213 199 P C 1.586 179.103 177.300 0.361 0.000 1.169 199 P CA 0.112 63.449 63.100 0.395 0.000 0.885 199 P CB 0.104 32.186 31.700 0.638 0.000 0.779 200 L N -0.243 121.110 121.223 0.216 0.000 2.171 200 L HA -0.169 4.171 4.340 0.000 0.000 0.216 200 L C -0.748 176.157 176.870 0.057 0.000 1.084 200 L CA 2.552 57.313 54.840 -0.131 0.000 0.771 200 L CB -2.158 39.768 42.059 -0.222 0.000 0.890 200 L HN 0.022 nan 8.230 nan 0.000 0.437 201 P HA -0.107 nan 4.420 nan 0.000 0.215 201 P C 2.127 179.516 177.300 0.148 0.000 1.157 201 P CA 1.581 64.724 63.100 0.071 0.000 0.863 201 P CB 0.131 31.847 31.700 0.026 0.000 0.787 202 I N -1.613 119.049 120.570 0.153 0.000 2.333 202 I HA -0.072 4.098 4.170 0.000 0.000 0.246 202 I C 2.497 178.748 176.117 0.223 0.000 1.106 202 I CA 1.218 62.609 61.300 0.153 0.000 1.411 202 I CB -1.317 36.750 38.000 0.112 0.000 1.082 202 I HN -0.044 nan 8.210 nan 0.000 0.420 203 G N 1.438 110.410 108.800 0.287 0.000 2.703 203 G HA2 -0.346 3.614 3.960 0.000 0.000 0.222 203 G HA3 -0.346 3.614 3.960 0.000 0.000 0.222 203 G C 1.539 176.565 174.900 0.211 0.000 1.183 203 G CA 1.352 46.630 45.100 0.297 0.000 0.775 203 G HN 0.231 nan 8.290 nan 0.000 0.615 204 F N 1.671 121.681 119.950 0.101 0.000 2.102 204 F HA 0.100 4.627 4.527 -0.000 0.000 0.298 204 F C 3.098 178.955 175.800 0.095 0.000 1.105 204 F CA 1.131 59.205 58.000 0.123 0.000 1.239 204 F CB -0.588 38.453 39.000 0.068 0.000 0.991 204 F HN 0.252 nan 8.300 nan 0.000 0.474 205 A N -0.667 122.290 122.820 0.228 0.000 2.131 205 A HA -0.116 4.204 4.320 0.000 0.000 0.220 205 A C 2.254 179.910 177.584 0.120 0.000 1.158 205 A CA 1.816 53.932 52.037 0.131 0.000 0.665 205 A CB -1.011 18.040 19.000 0.085 0.000 0.795 205 A HN 0.240 nan 8.150 nan 0.000 0.460 206 V N -1.699 118.307 119.914 0.153 0.000 2.492 206 V HA -0.062 4.058 4.120 0.000 0.000 0.241 206 V C 2.097 178.325 176.094 0.223 0.000 1.041 206 V CA 1.273 63.694 62.300 0.202 0.000 1.057 206 V CB -0.791 31.167 31.823 0.224 0.000 0.711 206 V HN 0.612 nan 8.190 nan 0.000 0.468 207 F N 0.943 120.825 119.950 -0.112 0.000 2.065 207 F HA -0.251 4.276 4.527 0.000 0.000 0.298 207 F C 2.344 178.015 175.800 -0.214 0.000 1.112 207 F CA 1.922 59.737 58.000 -0.307 0.000 1.212 207 F CB -0.512 38.069 39.000 -0.697 0.000 0.975 207 F HN 0.045 nan 8.300 nan 0.000 0.476 208 M N -0.067 119.381 119.600 -0.254 0.000 2.080 208 M HA -0.171 4.309 4.480 0.000 0.000 0.260 208 M C 2.303 178.501 176.300 -0.171 0.000 1.068 208 M CA 1.417 56.522 55.300 -0.325 0.000 1.109 208 M CB -1.614 30.894 32.600 -0.153 0.000 1.342 208 M HN 0.080 nan 8.290 nan 0.000 0.405 209 V N -0.498 119.389 119.914 -0.044 0.000 2.490 209 V HA -0.266 3.854 4.120 0.000 0.000 0.250 209 V C 2.354 178.388 176.094 -0.101 0.000 1.061 209 V CA 1.512 63.782 62.300 -0.051 0.000 1.064 209 V CB -1.084 30.734 31.823 -0.009 0.000 0.670 209 V HN 0.471 nan 8.190 nan 0.000 0.461 210 H N -0.603 118.379 119.070 -0.147 0.000 2.428 210 H HA -0.004 4.552 4.556 0.000 0.000 0.296 210 H C 2.311 177.532 175.328 -0.178 0.000 1.062 210 H CA 1.363 57.309 56.048 -0.169 0.000 1.350 210 H CB 0.121 29.799 29.762 -0.141 0.000 1.403 210 H HN 0.359 nan 8.280 nan 0.000 0.533 211 L N 0.158 121.308 121.223 -0.122 0.000 2.131 211 L HA -0.133 4.207 4.340 0.000 0.000 0.210 211 L C 2.794 179.575 176.870 -0.148 0.000 1.092 211 L CA 0.947 55.678 54.840 -0.182 0.000 0.759 211 L CB -0.292 41.568 42.059 -0.333 0.000 0.903 211 L HN 0.227 nan 8.230 nan 0.000 0.435 212 A N -1.174 121.556 122.820 -0.149 0.000 1.975 212 A HA -0.055 4.265 4.320 0.000 0.000 0.215 212 A C 2.197 179.690 177.584 -0.152 0.000 1.170 212 A CA 1.600 53.556 52.037 -0.136 0.000 0.656 212 A CB -0.311 18.614 19.000 -0.125 0.000 0.821 212 A HN 0.334 nan 8.150 nan 0.000 0.449 213 T N -0.673 113.777 114.554 -0.175 0.000 2.990 213 T HA 0.222 4.572 4.350 0.000 0.000 0.250 213 T C 1.623 176.201 174.700 -0.204 0.000 1.041 213 T CA 0.104 62.082 62.100 -0.204 0.000 1.010 213 T CB -0.126 68.602 68.868 -0.232 0.000 1.003 213 T HN 0.309 nan 8.240 nan 0.000 0.499 214 I N 1.942 122.400 120.570 -0.186 0.000 2.194 214 I HA -0.158 4.012 4.170 0.000 0.000 0.246 214 I C -0.779 175.282 176.117 -0.094 0.000 1.093 214 I CA 1.542 62.753 61.300 -0.149 0.000 1.355 214 I CB -0.932 37.013 38.000 -0.093 0.000 1.046 214 I HN 0.190 nan 8.210 nan 0.000 0.413 215 P HA -0.154 nan 4.420 nan 0.000 0.215 215 P C 1.784 179.110 177.300 0.043 0.000 1.157 215 P CA 1.620 64.720 63.100 -0.000 0.000 0.868 215 P CB 0.033 31.741 31.700 0.013 0.000 0.788 216 I N -1.591 118.918 120.570 -0.102 0.000 2.233 216 I HA -0.117 4.053 4.170 0.000 0.000 0.243 216 I C 1.621 177.732 176.117 -0.010 0.000 1.093 216 I CA 1.977 63.189 61.300 -0.147 0.000 1.380 216 I CB -0.761 36.948 38.000 -0.485 0.000 1.067 216 I HN 0.070 nan 8.210 nan 0.000 0.413 217 T N -2.843 111.677 114.554 -0.056 0.000 3.337 217 T HA 0.376 4.726 4.350 0.000 0.000 0.299 217 T C 1.228 175.854 174.700 -0.124 0.000 0.998 217 T CA 0.194 62.294 62.100 -0.001 0.000 0.948 217 T CB 0.473 69.415 68.868 0.123 0.000 1.170 217 T HN 0.483 nan 8.240 nan 0.000 0.508 218 G N 1.706 110.419 108.800 -0.145 0.000 2.200 218 G HA2 -0.273 3.687 3.960 0.000 0.000 0.267 218 G HA3 -0.273 3.687 3.960 0.000 0.000 0.267 218 G C 0.368 175.064 174.900 -0.341 0.000 0.993 218 G CA 0.449 45.429 45.100 -0.200 0.000 0.701 218 G HN 1.546 nan 8.290 nan 0.000 0.524 219 T N -2.453 111.885 114.554 -0.360 0.000 0.547 219 T HA 0.168 4.518 4.350 0.000 0.000 0.773 219 T C 1.381 175.782 174.700 -0.499 0.000 0.992 219 T CA 1.494 63.266 62.100 -0.548 0.000 4.073 219 T CB -1.022 67.141 68.868 -1.174 0.000 2.301 219 T HN 1.808 nan 8.240 nan 0.000 0.397 220 G N 1.580 110.210 108.800 -0.284 0.000 2.930 220 G HA2 0.703 4.663 3.960 0.000 0.000 0.209 220 G HA3 0.703 4.663 3.960 0.000 0.000 0.209 220 G C 1.097 175.945 174.900 -0.086 0.000 2.018 220 G CA 0.192 45.195 45.100 -0.163 0.000 0.751 220 G HN 2.109 nan 8.290 nan 0.000 0.770 221 I N -1.833 118.745 120.570 0.015 0.000 5.648 221 I HA -0.184 3.986 4.170 0.000 0.000 0.126 221 I C -0.933 175.216 176.117 0.052 0.000 1.815 221 I CA 0.795 62.117 61.300 0.037 0.000 2.037 221 I CB -1.939 36.072 38.000 0.018 0.000 3.371 221 I HN 0.390 nan 8.210 nan 0.000 0.169 222 N N 0.982 119.698 118.700 0.027 0.000 3.321 222 N HA 0.322 5.062 4.740 0.000 0.000 0.217 222 N C -2.192 173.260 175.510 -0.096 0.000 1.405 222 N CA -1.064 51.994 53.050 0.013 0.000 0.799 222 N CB 1.317 39.865 38.487 0.102 0.000 1.619 222 N HN -0.131 nan 8.380 nan 0.000 0.648 223 P HA -0.053 nan 4.420 nan 0.000 0.218 223 P C 1.080 178.087 177.300 -0.489 0.000 1.148 223 P CA 1.465 64.072 63.100 -0.822 0.000 0.822 223 P CB 0.402 31.102 31.700 -1.667 0.000 0.784 224 A N -0.035 122.692 122.820 -0.155 0.000 1.898 224 A HA -0.196 4.125 4.320 0.000 0.000 0.216 224 A C 2.405 180.115 177.584 0.210 0.000 1.181 224 A CA 1.247 53.364 52.037 0.132 0.000 0.620 224 A CB -1.074 18.021 19.000 0.158 0.000 0.819 224 A HN -0.010 nan 8.150 nan 0.000 0.442 225 R N 0.354 120.961 120.500 0.178 0.000 2.091 225 R HA -0.109 4.231 4.340 0.000 0.000 0.238 225 R C 2.068 178.438 176.300 0.116 0.000 1.136 225 R CA 2.141 58.385 56.100 0.239 0.000 0.959 225 R CB -0.622 29.903 30.300 0.374 0.000 0.856 225 R HN 0.463 nan 8.270 nan 0.000 0.437 226 S N 0.436 116.156 115.700 0.033 0.000 2.368 226 S HA -0.097 4.373 4.470 0.000 0.000 0.224 226 S C 1.497 176.165 174.600 0.113 0.000 1.029 226 S CA 1.127 59.297 58.200 -0.050 0.000 0.988 226 S CB -0.413 62.723 63.200 -0.106 0.000 0.838 226 S HN 0.386 nan 8.310 nan 0.000 0.462 227 F N 2.662 122.680 119.950 0.114 0.000 2.075 227 F HA -0.003 4.524 4.527 0.000 0.000 0.297 227 F C 2.352 178.260 175.800 0.180 0.000 1.113 227 F CA 1.331 59.495 58.000 0.274 0.000 1.218 227 F CB -1.106 38.210 39.000 0.527 0.000 0.984 227 F HN 0.223 nan 8.300 nan 0.000 0.472 228 G N -0.300 108.613 108.800 0.187 0.000 2.513 228 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 228 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 228 G C 1.745 176.633 174.900 -0.020 0.000 1.160 228 G CA 1.063 46.197 45.100 0.057 0.000 0.767 228 G HN 0.626 nan 8.290 nan 0.000 0.571 229 A N 0.560 123.369 122.820 -0.017 0.000 2.021 229 A HA 0.536 4.856 4.320 0.000 0.000 0.216 229 A C 2.735 180.264 177.584 -0.092 0.000 1.163 229 A CA 1.639 53.664 52.037 -0.021 0.000 0.676 229 A CB -0.476 18.487 19.000 -0.061 0.000 0.818 229 A HN 0.730 nan 8.150 nan 0.000 0.453 230 A N -0.198 122.469 122.820 -0.255 0.000 1.902 230 A HA -0.021 4.299 4.320 0.000 0.000 0.217 230 A C 2.191 179.421 177.584 -0.591 0.000 1.181 230 A CA 1.812 53.477 52.037 -0.619 0.000 0.623 230 A CB -0.943 17.488 19.000 -0.949 0.000 0.818 230 A HN 0.346 nan 8.150 nan 0.000 0.443 231 V N 0.600 120.310 119.914 -0.340 0.000 2.255 231 V HA -0.259 3.861 4.120 0.000 0.000 0.247 231 V C 2.436 178.565 176.094 0.058 0.000 1.051 231 V CA 1.952 64.237 62.300 -0.026 0.000 1.018 231 V CB -0.620 31.095 31.823 -0.180 0.000 0.641 231 V HN 0.528 nan 8.190 nan 0.000 0.445 232 I N -1.131 119.469 120.570 0.051 0.000 2.353 232 I HA -0.149 4.021 4.170 0.000 0.000 0.248 232 I C 2.288 178.550 176.117 0.242 0.000 1.119 232 I CA 1.733 63.109 61.300 0.126 0.000 1.417 232 I CB -1.046 37.031 38.000 0.129 0.000 1.078 232 I HN 0.330 nan 8.210 nan 0.000 0.421 233 F N 2.138 122.125 119.950 0.063 0.000 2.234 233 F HA -0.020 4.507 4.527 0.000 0.000 0.296 233 F C 1.182 177.003 175.800 0.034 0.000 1.089 233 F CA 0.605 58.650 58.000 0.074 0.000 1.343 233 F CB -0.187 38.781 39.000 -0.054 0.000 1.040 233 F HN 0.193 nan 8.300 nan 0.000 0.498 234 N N 0.752 119.432 118.700 -0.033 0.000 2.671 234 N HA -0.222 4.519 4.740 0.000 0.000 0.261 234 N C -0.783 174.679 175.510 -0.080 0.000 1.053 234 N CA 0.801 53.874 53.050 0.038 0.000 0.732 234 N CB -1.234 37.335 38.487 0.136 0.000 0.887 234 N HN 0.425 nan 8.380 nan 0.000 0.546 235 S N 0.089 115.699 115.700 -0.150 0.000 2.532 235 S HA 0.543 5.013 4.470 0.000 0.000 0.301 235 S C 1.216 175.893 174.600 0.128 0.000 1.083 235 S CA -0.653 57.484 58.200 -0.106 0.000 1.025 235 S CB 1.185 64.254 63.200 -0.217 0.000 1.056 235 S HN 0.249 nan 8.310 nan 0.000 0.494 236 N N 2.780 121.574 118.700 0.156 0.000 2.142 236 N HA -0.082 4.658 4.740 0.000 0.000 0.186 236 N C 1.551 177.194 175.510 0.221 0.000 1.023 236 N CA 0.979 54.168 53.050 0.231 0.000 0.852 236 N CB -0.397 38.180 38.487 0.151 0.000 0.998 236 N HN 0.751 nan 8.380 nan 0.000 0.424 237 K N 1.231 121.726 120.400 0.159 0.000 2.074 237 K HA -0.090 4.230 4.320 0.000 0.000 0.209 237 K C 1.789 178.493 176.600 0.174 0.000 1.048 237 K CA 1.007 57.389 56.287 0.158 0.000 0.926 237 K CB 0.094 32.673 32.500 0.131 0.000 0.713 237 K HN -0.079 nan 8.250 nan 0.000 0.444 238 V N -0.338 119.657 119.914 0.135 0.000 2.453 238 V HA -0.187 3.933 4.120 0.000 0.000 0.247 238 V C 1.716 177.863 176.094 0.088 0.000 1.048 238 V CA 1.554 63.892 62.300 0.064 0.000 1.049 238 V CB -0.504 31.310 31.823 -0.015 0.000 0.672 238 V HN 0.450 nan 8.190 nan 0.000 0.457 239 W N 0.145 121.556 121.300 0.185 0.000 2.402 239 W HA -0.128 4.532 4.660 0.000 0.000 0.286 239 W C 2.244 178.896 176.519 0.221 0.000 1.221 239 W CA 0.851 58.313 57.345 0.195 0.000 1.257 239 W CB -0.202 29.344 29.460 0.144 0.000 1.120 239 W HN 0.247 nan 8.180 nan 0.000 0.551 240 D N -0.089 120.569 120.400 0.430 0.000 2.144 240 D HA -0.150 4.490 4.640 0.000 0.000 0.200 240 D C 1.372 177.920 176.300 0.413 0.000 0.978 240 D CA 1.331 55.550 54.000 0.363 0.000 0.833 240 D CB -0.348 40.613 40.800 0.268 0.000 0.961 240 D HN 0.048 nan 8.370 nan 0.000 0.470 241 D N -0.434 120.160 120.400 0.324 0.000 2.355 241 D HA -0.065 4.575 4.640 0.000 0.000 0.218 241 D C 1.802 178.190 176.300 0.147 0.000 1.004 241 D CA 0.179 54.301 54.000 0.204 0.000 0.880 241 D CB 0.046 40.985 40.800 0.231 0.000 0.911 241 D HN 0.134 nan 8.370 nan 0.000 0.528 242 Q N 0.769 120.797 119.800 0.380 0.000 2.135 242 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 242 Q C 2.019 178.270 176.000 0.419 0.000 0.981 242 Q CA 1.372 57.481 55.803 0.510 0.000 0.856 242 Q CB -0.453 28.658 28.738 0.621 0.000 0.902 242 Q HN 0.541 nan 8.270 nan 0.000 0.425 243 W N 0.048 121.507 121.300 0.265 0.000 2.325 243 W HA -0.185 4.475 4.660 0.000 0.000 0.299 243 W C 1.326 177.885 176.519 0.067 0.000 1.215 243 W CA 0.815 58.261 57.345 0.169 0.000 1.244 243 W CB -1.061 28.442 29.460 0.070 0.000 1.140 243 W HN 0.175 nan 8.180 nan 0.000 0.523 244 I N 0.369 120.226 120.570 -1.189 0.000 2.335 244 I HA -0.297 3.873 4.170 0.000 0.000 0.251 244 I C 1.988 177.574 176.117 -0.885 0.000 1.129 244 I CA 1.592 62.060 61.300 -1.386 0.000 1.402 244 I CB -0.704 36.270 38.000 -1.709 0.000 1.069 244 I HN -0.220 nan 8.210 nan 0.000 0.424 245 F N -1.464 118.391 119.950 -0.158 0.000 2.811 245 F HA -0.011 4.516 4.527 -0.000 0.000 0.301 245 F C 1.445 177.101 175.800 -0.240 0.000 1.151 245 F CA 0.243 58.154 58.000 -0.149 0.000 1.412 245 F CB -0.518 38.406 39.000 -0.126 0.000 1.113 245 F HN 0.080 nan 8.300 nan 0.000 0.579 246 W N -1.910 119.357 121.300 -0.056 0.000 2.850 246 W HA 0.164 4.824 4.660 0.000 0.000 0.260 246 W C 2.081 178.472 176.519 -0.215 0.000 1.129 246 W CA 0.475 57.707 57.345 -0.189 0.000 1.587 246 W CB -0.661 28.648 29.460 -0.252 0.000 1.041 246 W HN -0.387 nan 8.180 nan 0.000 0.614 247 V N 0.424 120.410 119.914 0.120 0.000 2.346 247 V HA -0.082 4.038 4.120 0.000 0.000 0.244 247 V C 2.293 178.463 176.094 0.127 0.000 1.037 247 V CA 2.186 64.575 62.300 0.148 0.000 1.029 247 V CB -1.423 30.574 31.823 0.290 0.000 0.663 247 V HN 0.288 nan 8.190 nan 0.000 0.454 248 G N 0.887 109.691 108.800 0.006 0.000 2.459 248 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 248 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 248 G C -0.283 174.683 174.900 0.109 0.000 1.183 248 G CA 1.251 46.353 45.100 0.004 0.000 0.776 248 G HN 0.499 nan 8.290 nan 0.000 0.552 249 P HA -0.012 nan 4.420 nan 0.000 0.217 249 P C 1.465 178.991 177.300 0.377 0.000 1.150 249 P CA 0.580 63.811 63.100 0.218 0.000 0.832 249 P CB -0.079 31.725 31.700 0.174 0.000 0.787 250 F N -0.716 119.292 119.950 0.098 0.000 2.134 250 F HA -0.131 4.396 4.527 0.000 0.000 0.299 250 F C 2.286 178.280 175.800 0.324 0.000 1.097 250 F CA 0.694 58.783 58.000 0.150 0.000 1.264 250 F CB -1.394 37.520 39.000 -0.143 0.000 1.001 250 F HN -0.137 nan 8.300 nan 0.000 0.479 251 I N -0.647 120.162 120.570 0.399 0.000 2.202 251 I HA -0.223 3.948 4.170 0.000 0.000 0.242 251 I C 2.743 179.034 176.117 0.290 0.000 1.091 251 I CA 1.487 62.977 61.300 0.315 0.000 1.368 251 I CB -1.169 36.964 38.000 0.221 0.000 1.058 251 I HN 0.163 nan 8.210 nan 0.000 0.410 252 G N 0.507 109.467 108.800 0.266 0.000 2.440 252 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 252 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 252 G C 1.849 176.932 174.900 0.306 0.000 1.154 252 G CA 0.884 46.156 45.100 0.286 0.000 0.767 252 G HN 0.499 nan 8.290 nan 0.000 0.552 253 A N 1.108 124.095 122.820 0.278 0.000 1.902 253 A HA 0.270 4.590 4.320 0.000 0.000 0.217 253 A C 2.812 180.530 177.584 0.224 0.000 1.181 253 A CA 2.313 54.494 52.037 0.240 0.000 0.623 253 A CB -0.761 18.397 19.000 0.264 0.000 0.818 253 A HN 0.783 nan 8.150 nan 0.000 0.443 254 A N -0.686 122.292 122.820 0.264 0.000 1.898 254 A HA 0.066 4.386 4.320 0.000 0.000 0.216 254 A C 2.203 179.895 177.584 0.180 0.000 1.181 254 A CA 1.582 53.719 52.037 0.167 0.000 0.620 254 A CB -0.861 18.279 19.000 0.235 0.000 0.819 254 A HN 0.367 nan 8.150 nan 0.000 0.442 255 V N -0.002 120.063 119.914 0.252 0.000 2.343 255 V HA -0.271 3.849 4.120 0.000 0.000 0.247 255 V C 3.040 179.367 176.094 0.387 0.000 1.051 255 V CA 1.976 64.452 62.300 0.294 0.000 1.036 255 V CB -1.224 30.777 31.823 0.295 0.000 0.654 255 V HN 0.615 nan 8.190 nan 0.000 0.451 256 A N -0.050 122.967 122.820 0.328 0.000 1.858 256 A HA -0.097 4.223 4.320 0.000 0.000 0.216 256 A C 2.455 180.085 177.584 0.076 0.000 1.190 256 A CA 2.109 54.163 52.037 0.029 0.000 0.617 256 A CB -0.923 17.971 19.000 -0.177 0.000 0.827 256 A HN 0.558 nan 8.150 nan 0.000 0.443 257 A N 0.162 123.024 122.820 0.071 0.000 1.849 257 A HA 0.068 4.388 4.320 0.000 0.000 0.217 257 A C 2.426 179.929 177.584 -0.136 0.000 1.202 257 A CA 2.471 54.392 52.037 -0.192 0.000 0.629 257 A CB -1.351 17.633 19.000 -0.028 0.000 0.834 257 A HN 1.344 nan 8.150 nan 0.000 0.447 258 A N -2.686 120.139 122.820 0.009 0.000 2.285 258 A HA -0.076 4.244 4.320 0.000 0.000 0.214 258 A C 1.674 179.330 177.584 0.119 0.000 1.188 258 A CA 1.474 53.537 52.037 0.043 0.000 0.707 258 A CB -0.784 18.259 19.000 0.072 0.000 0.771 258 A HN 0.750 nan 8.150 nan 0.000 0.488 259 Y N -1.476 118.824 120.300 -0.000 0.000 2.462 259 Y HA 0.122 4.672 4.550 0.000 0.000 0.261 259 Y C 1.587 177.468 175.900 -0.031 0.000 1.146 259 Y CA 0.413 58.527 58.100 0.025 0.000 1.283 259 Y CB 0.121 38.609 38.460 0.047 0.000 1.090 259 Y HN 0.543 nan 8.280 nan 0.000 0.526 260 H N -0.497 118.486 119.070 -0.145 0.000 2.524 260 H HA 0.107 4.663 4.556 0.000 0.000 0.299 260 H C 0.978 176.208 175.328 -0.165 0.000 1.074 260 H CA 0.309 56.221 56.048 -0.227 0.000 1.115 260 H CB 0.680 30.141 29.762 -0.502 0.000 1.522 260 H HN 0.321 nan 8.280 nan 0.000 0.543 261 Q N -0.435 119.325 119.800 -0.067 0.000 2.435 261 Q HA 0.010 4.350 4.340 0.000 0.000 0.180 261 Q C -0.096 175.891 176.000 -0.021 0.000 0.699 261 Q CA -0.089 55.681 55.803 -0.056 0.000 0.805 261 Q CB 0.155 28.861 28.738 -0.053 0.000 1.157 261 Q HN 0.473 nan 8.270 nan 0.000 0.570 262 Y N 1.937 122.125 120.300 -0.187 0.000 2.724 262 Y HA 0.614 5.164 4.550 0.000 0.000 0.354 262 Y C -0.492 175.179 175.900 -0.382 0.000 1.270 262 Y CA -0.614 57.351 58.100 -0.224 0.000 1.902 262 Y CB -0.635 37.722 38.460 -0.172 0.000 1.981 262 Y HN 0.184 nan 8.280 nan 0.000 0.428 263 V N 0.000 119.807 119.914 -0.178 0.000 2.409 263 V HA 0.000 4.120 4.120 0.000 0.000 0.244 263 V CA 0.000 62.110 62.300 -0.316 0.000 1.235 263 V CB 0.000 31.512 31.823 -0.518 0.000 1.184 263 V HN 0.000 nan 8.190 nan 0.000 0.556