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 2ocb_1_A DATA FIRST_RESID 3 DATA SEQUENCE GKSLLLKVIL LGDGGVGKSS LMNRYVTNKF DSQAFHTIGV EFLNRDLEVD DATA SEQUENCE GRFVTLQIWD TAGQERFKSL RTPFYRGADC CLLTFSVDDR QSFENLGNWQ DATA SEQUENCE KEFIYYADVK DPEHFPFVVL GNKVDKEDRQ VTTEEAQTWC MENGDYPYLE DATA SEQUENCE TSAKDDTNVT VAFEEAVRQV LAV 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 3 G C 0.000 174.959 174.900 0.098 0.000 0.946 3 G CA 0.000 45.139 45.100 0.065 0.000 0.502 4 K N 0.240 120.689 120.400 0.082 0.000 2.355 4 K HA 0.668 4.986 4.320 -0.003 0.000 0.270 4 K C 0.956 177.615 176.600 0.098 0.000 1.003 4 K CA 0.470 56.806 56.287 0.081 0.000 0.957 4 K CB 0.263 32.787 32.500 0.040 0.000 0.939 4 K HN 2.027 nan 8.250 nan 0.000 0.482 5 S N 0.680 116.407 115.700 0.045 0.000 2.579 5 S HA 0.338 4.806 4.470 -0.003 0.000 0.275 5 S C 0.184 174.714 174.600 -0.117 0.000 1.345 5 S CA -0.634 57.465 58.200 -0.167 0.000 1.031 5 S CB 0.570 63.320 63.200 -0.750 0.000 0.892 5 S HN 0.860 nan 8.310 nan 0.000 0.529 6 L N 2.782 123.939 121.223 -0.110 0.000 2.361 6 L HA 0.428 4.766 4.340 -0.003 0.000 0.278 6 L C -0.436 176.382 176.870 -0.086 0.000 1.113 6 L CA -0.427 54.373 54.840 -0.065 0.000 0.849 6 L CB 0.394 42.432 42.059 -0.036 0.000 1.155 6 L HN 0.783 nan 8.230 nan 0.000 0.452 7 L N 6.990 128.181 121.223 -0.053 0.000 2.283 7 L HA 0.455 4.793 4.340 -0.003 0.000 0.287 7 L C -1.078 175.788 176.870 -0.006 0.000 1.073 7 L CA 0.316 55.136 54.840 -0.034 0.000 0.822 7 L CB 0.228 42.278 42.059 -0.015 0.000 1.186 7 L HN 0.548 nan 8.230 nan 0.000 0.436 8 L N 5.280 126.506 121.223 0.006 0.000 2.341 8 L HA 0.524 4.862 4.340 -0.003 0.000 0.278 8 L C -0.267 176.647 176.870 0.073 0.000 1.005 8 L CA -0.779 54.077 54.840 0.026 0.000 0.818 8 L CB 1.721 43.786 42.059 0.010 0.000 1.259 8 L HN 0.547 nan 8.230 nan 0.000 0.418 9 K N 3.603 124.054 120.400 0.086 0.000 2.253 9 K HA 0.546 4.864 4.320 -0.003 0.000 0.277 9 K C -0.849 175.832 176.600 0.135 0.000 1.053 9 K CA -0.556 55.822 56.287 0.151 0.000 0.892 9 K CB 1.236 33.794 32.500 0.096 0.000 1.102 9 K HN 0.474 nan 8.250 nan 0.000 0.469 10 V N 2.615 122.647 119.914 0.196 0.000 2.581 10 V HA 0.646 4.764 4.120 -0.003 0.000 0.303 10 V C -0.531 175.693 176.094 0.217 0.000 1.041 10 V CA -0.962 61.426 62.300 0.146 0.000 0.907 10 V CB 1.482 33.386 31.823 0.136 0.000 0.994 10 V HN 0.849 nan 8.190 nan 0.000 0.442 11 I N 4.146 124.775 120.570 0.099 0.000 2.466 11 I HA 0.542 4.711 4.170 -0.003 0.000 0.289 11 I C -1.084 175.034 176.117 0.002 0.000 1.026 11 I CA -1.015 60.357 61.300 0.119 0.000 1.078 11 I CB 1.740 39.784 38.000 0.073 0.000 1.249 11 I HN 0.723 nan 8.210 nan 0.000 0.429 12 L N 7.955 129.211 121.223 0.054 0.000 2.276 12 L HA 0.476 4.815 4.340 -0.003 0.000 0.286 12 L C -0.809 175.987 176.870 -0.123 0.000 1.061 12 L CA -0.189 54.629 54.840 -0.036 0.000 0.807 12 L CB 0.954 43.026 42.059 0.023 0.000 1.177 12 L HN 0.436 nan 8.230 nan 0.000 0.429 13 L N 3.299 124.366 121.223 -0.261 0.000 2.408 13 L HA 0.959 5.298 4.340 -0.003 0.000 0.268 13 L C 0.093 176.445 176.870 -0.864 0.000 0.986 13 L CA -0.546 53.972 54.840 -0.537 0.000 0.820 13 L CB 2.069 43.903 42.059 -0.375 0.000 1.303 13 L HN 0.743 nan 8.230 nan 0.000 0.411 14 G N 0.939 108.868 108.800 -1.452 0.000 2.325 14 G HA2 0.211 4.169 3.960 -0.003 0.000 0.297 14 G HA3 0.211 4.169 3.960 -0.003 0.000 0.297 14 G C -1.944 172.607 174.900 -0.581 0.000 1.448 14 G CA -0.862 43.482 45.100 -1.260 0.000 0.838 14 G HN 0.403 nan 8.290 nan 0.000 0.579 15 D N -0.030 120.445 120.400 0.125 0.000 2.419 15 D HA 0.419 5.058 4.640 -0.003 0.000 0.236 15 D C 1.362 177.801 176.300 0.233 0.000 1.165 15 D CA 1.268 55.509 54.000 0.401 0.000 0.882 15 D CB 0.583 41.606 40.800 0.373 0.000 1.201 15 D HN 0.732 nan 8.370 nan 0.000 0.443 16 G N -0.149 108.824 108.800 0.288 0.000 2.287 16 G HA2 0.333 4.292 3.960 -0.003 0.000 0.235 16 G HA3 0.333 4.292 3.960 -0.003 0.000 0.235 16 G C 1.130 176.173 174.900 0.238 0.000 1.258 16 G CA 0.059 45.335 45.100 0.292 0.000 0.884 16 G HN 0.828 nan 8.290 nan 0.000 0.518 17 G N 0.028 108.932 108.800 0.174 0.000 2.195 17 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.246 17 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.246 17 G C 1.346 176.278 174.900 0.053 0.000 0.984 17 G CA 0.878 46.027 45.100 0.082 0.000 0.633 17 G HN 1.974 nan 8.290 nan 0.000 0.525 18 V N -2.101 117.849 119.914 0.060 0.000 2.667 18 V HA 0.504 4.622 4.120 -0.003 0.000 0.252 18 V C 2.006 178.105 176.094 0.007 0.000 1.065 18 V CA 2.081 64.405 62.300 0.039 0.000 1.083 18 V CB -0.197 31.651 31.823 0.041 0.000 0.692 18 V HN 2.279 nan 8.190 nan 0.000 0.468 19 G N -0.168 108.638 108.800 0.010 0.000 2.164 19 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.154 19 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.154 19 G C 0.563 175.480 174.900 0.028 0.000 1.014 19 G CA 0.231 45.345 45.100 0.024 0.000 0.683 19 G HN 0.466 nan 8.290 nan 0.000 0.500 20 K N 0.737 121.144 120.400 0.011 0.000 2.020 20 K HA -0.087 4.231 4.320 -0.003 0.000 0.212 20 K C 2.574 179.213 176.600 0.065 0.000 1.050 20 K CA 1.904 58.205 56.287 0.024 0.000 0.929 20 K CB -0.276 32.222 32.500 -0.003 0.000 0.714 20 K HN 0.314 nan 8.250 nan 0.000 0.443 21 S N 0.865 116.591 115.700 0.044 0.000 2.383 21 S HA -0.082 4.386 4.470 -0.003 0.000 0.227 21 S C 2.139 176.769 174.600 0.049 0.000 1.026 21 S CA 1.210 59.434 58.200 0.040 0.000 0.981 21 S CB -0.128 63.078 63.200 0.010 0.000 0.818 21 S HN 0.204 nan 8.310 nan 0.000 0.472 22 S N 1.950 117.680 115.700 0.049 0.000 2.368 22 S HA 0.009 4.478 4.470 -0.003 0.000 0.225 22 S C 1.799 176.504 174.600 0.176 0.000 1.030 22 S CA 0.905 59.171 58.200 0.110 0.000 0.999 22 S CB -0.453 62.849 63.200 0.169 0.000 0.844 22 S HN 0.345 nan 8.310 nan 0.000 0.459 23 L N 0.910 122.230 121.223 0.161 0.000 1.994 23 L HA -0.131 4.207 4.340 -0.003 0.000 0.208 23 L C 2.626 179.678 176.870 0.304 0.000 1.071 23 L CA 1.529 56.501 54.840 0.220 0.000 0.745 23 L CB -0.429 41.733 42.059 0.172 0.000 0.892 23 L HN 0.382 nan 8.230 nan 0.000 0.431 24 M N -0.311 119.440 119.600 0.251 0.000 2.117 24 M HA -0.225 4.254 4.480 -0.003 0.000 0.262 24 M C 1.918 178.255 176.300 0.062 0.000 1.065 24 M CA 1.829 57.216 55.300 0.144 0.000 1.114 24 M CB -0.162 32.502 32.600 0.107 0.000 1.361 24 M HN 0.268 nan 8.290 nan 0.000 0.408 25 N N 0.253 118.993 118.700 0.066 0.000 2.216 25 N HA -0.142 4.596 4.740 -0.003 0.000 0.183 25 N C 1.752 177.295 175.510 0.055 0.000 1.017 25 N CA 1.097 54.165 53.050 0.030 0.000 0.861 25 N CB -0.550 37.946 38.487 0.015 0.000 0.986 25 N HN 0.308 nan 8.380 nan 0.000 0.428 26 R N 0.685 121.259 120.500 0.123 0.000 2.103 26 R HA -0.158 4.181 4.340 -0.003 0.000 0.242 26 R C 2.016 178.379 176.300 0.104 0.000 1.142 26 R CA 1.328 57.506 56.100 0.131 0.000 0.960 26 R CB -1.090 29.310 30.300 0.167 0.000 0.858 26 R HN 0.319 nan 8.270 nan 0.000 0.439 27 Y N -0.444 119.837 120.300 -0.032 0.000 2.220 27 Y HA -0.007 4.541 4.550 -0.003 0.000 0.291 27 Y C 1.861 177.668 175.900 -0.155 0.000 1.129 27 Y CA 1.542 59.569 58.100 -0.122 0.000 1.161 27 Y CB -0.087 38.156 38.460 -0.361 0.000 0.997 27 Y HN -0.069 nan 8.280 nan 0.000 0.522 28 V N -0.628 119.139 119.914 -0.246 0.000 2.379 28 V HA -0.135 3.983 4.120 -0.003 0.000 0.243 28 V C 1.710 177.677 176.094 -0.213 0.000 1.035 28 V CA 2.217 64.336 62.300 -0.302 0.000 1.035 28 V CB -0.719 30.999 31.823 -0.175 0.000 0.673 28 V HN 0.591 nan 8.190 nan 0.000 0.457 29 T N -3.660 110.819 114.554 -0.125 0.000 3.252 29 T HA 0.217 4.565 4.350 -0.003 0.000 0.286 29 T C 0.717 175.384 174.700 -0.055 0.000 1.013 29 T CA 0.146 62.193 62.100 -0.089 0.000 0.914 29 T CB -0.407 68.421 68.868 -0.068 0.000 1.131 29 T HN 0.271 nan 8.240 nan 0.000 0.529 30 N N 1.492 120.160 118.700 -0.053 0.000 2.686 30 N HA -0.191 4.547 4.740 -0.003 0.000 0.249 30 N C -0.679 174.844 175.510 0.021 0.000 1.082 30 N CA 0.957 53.999 53.050 -0.015 0.000 0.725 30 N CB -1.047 37.422 38.487 -0.031 0.000 1.009 30 N HN 0.707 nan 8.380 nan 0.000 0.545 31 K N -0.320 120.103 120.400 0.038 0.000 2.203 31 K HA 0.512 4.831 4.320 -0.003 0.000 0.251 31 K C -0.939 175.751 176.600 0.149 0.000 0.944 31 K CA -0.729 55.598 56.287 0.066 0.000 0.829 31 K CB 1.256 33.769 32.500 0.021 0.000 1.125 31 K HN 0.087 nan 8.250 nan 0.000 0.430 32 F N 1.879 121.818 119.950 -0.019 0.000 2.539 32 F HA 0.238 4.764 4.527 -0.002 0.000 0.318 32 F C -1.119 174.662 175.800 -0.031 0.000 1.135 32 F CA -0.902 57.084 58.000 -0.023 0.000 0.915 32 F CB 1.469 40.456 39.000 -0.021 0.000 1.176 32 F HN 0.372 nan 8.300 nan 0.000 0.440 33 D N 3.454 123.446 120.400 -0.679 0.000 2.329 33 D HA 0.123 4.761 4.640 -0.003 0.000 0.232 33 D C 0.684 176.392 176.300 -0.987 0.000 1.088 33 D CA 0.186 53.822 54.000 -0.606 0.000 0.835 33 D CB 2.162 42.738 40.800 -0.373 0.000 1.078 33 D HN 0.620 nan 8.370 nan 0.000 0.495 34 S N 2.733 118.074 115.700 -0.599 0.000 2.419 34 S HA -0.169 4.300 4.470 -0.003 0.000 0.233 34 S C 1.085 175.482 174.600 -0.339 0.000 1.016 34 S CA 1.862 59.845 58.200 -0.362 0.000 0.974 34 S CB 0.003 63.158 63.200 -0.075 0.000 0.786 34 S HN 0.658 nan 8.310 nan 0.000 0.492 35 Q N 0.167 119.729 119.800 -0.397 0.000 2.824 35 Q HA 0.778 5.117 4.340 -0.003 0.000 0.371 35 Q C -0.186 175.278 176.000 -0.894 0.000 1.071 35 Q CA 0.019 55.526 55.803 -0.494 0.000 1.064 35 Q CB 0.127 28.648 28.738 -0.363 0.000 1.332 35 Q HN 0.675 nan 8.270 nan 0.000 0.445 36 A N 1.015 123.410 122.820 -0.708 0.000 2.363 36 A HA 0.837 5.156 4.320 -0.003 0.000 0.270 36 A C -0.540 176.629 177.584 -0.692 0.000 1.121 36 A CA -0.326 51.306 52.037 -0.674 0.000 0.800 36 A CB 0.142 18.903 19.000 -0.398 0.000 1.052 36 A HN 0.652 nan 8.150 nan 0.000 0.493 37 F N 1.770 121.638 119.950 -0.137 0.000 2.404 37 F HA 0.294 4.819 4.527 -0.003 0.000 0.339 37 F C 1.070 176.812 175.800 -0.097 0.000 1.105 37 F CA -0.481 57.457 58.000 -0.103 0.000 1.087 37 F CB 0.696 39.672 39.000 -0.040 0.000 1.143 37 F HN 0.521 nan 8.300 nan 0.000 0.491 38 H N 1.360 120.533 119.070 0.173 0.000 3.152 38 H HA -0.042 4.512 4.556 -0.002 0.000 0.319 38 H C 0.100 175.485 175.328 0.095 0.000 0.994 38 H CA 0.480 56.610 56.048 0.138 0.000 1.370 38 H CB 0.357 30.228 29.762 0.182 0.000 1.322 38 H HN 0.548 nan 8.280 nan 0.000 0.590 39 T N 4.723 119.382 114.554 0.176 0.000 2.884 39 T HA 0.175 4.524 4.350 -0.003 0.000 0.298 39 T C 2.008 176.670 174.700 -0.063 0.000 0.998 39 T CA -0.494 61.638 62.100 0.052 0.000 1.124 39 T CB 0.396 69.298 68.868 0.056 0.000 0.931 39 T HN 0.621 nan 8.240 nan 0.000 0.531 40 I N -0.670 119.723 120.570 -0.294 0.000 4.070 40 I HA 0.513 4.681 4.170 -0.003 0.000 0.328 40 I C 0.874 176.568 176.117 -0.705 0.000 1.298 40 I CA -0.270 60.476 61.300 -0.923 0.000 1.173 40 I CB 0.231 37.719 38.000 -0.853 0.000 1.051 40 I HN 0.664 nan 8.210 nan 0.000 0.409 41 G N 1.587 110.225 108.800 -0.270 0.000 3.187 41 G HA2 0.580 4.539 3.960 -0.003 0.000 0.175 41 G HA3 0.580 4.539 3.960 -0.003 0.000 0.175 41 G C -0.803 174.089 174.900 -0.014 0.000 1.112 41 G CA 0.277 45.313 45.100 -0.107 0.000 0.821 41 G HN 0.172 nan 8.290 nan 0.000 0.636 42 V N -2.216 117.670 119.914 -0.047 0.000 2.864 42 V HA 0.899 5.018 4.120 -0.003 0.000 0.314 42 V C -0.928 175.109 176.094 -0.096 0.000 1.073 42 V CA -0.754 61.540 62.300 -0.010 0.000 0.956 42 V CB 1.880 33.688 31.823 -0.025 0.000 1.023 42 V HN 0.835 nan 8.190 nan 0.000 0.435 43 E N 2.201 122.350 120.200 -0.085 0.000 2.343 43 E HA 0.543 4.891 4.350 -0.003 0.000 0.278 43 E C -2.102 174.322 176.600 -0.293 0.000 0.910 43 E CA -0.614 55.647 56.400 -0.232 0.000 0.757 43 E CB 2.667 32.252 29.700 -0.193 0.000 1.218 43 E HN 0.839 nan 8.360 nan 0.000 0.435 44 F N 2.462 122.026 119.950 -0.643 0.000 2.532 44 F HA 0.714 5.239 4.527 -0.003 0.000 0.321 44 F C -1.679 173.863 175.800 -0.430 0.000 1.089 44 F CA -0.963 56.583 58.000 -0.758 0.000 0.926 44 F CB 0.985 38.996 39.000 -1.649 0.000 1.168 44 F HN 0.212 nan 8.300 nan 0.000 0.459 45 L N 3.961 125.070 121.223 -0.190 0.000 2.381 45 L HA 0.414 4.753 4.340 -0.003 0.000 0.274 45 L C -0.768 176.106 176.870 0.006 0.000 0.988 45 L CA -0.947 53.798 54.840 -0.158 0.000 0.824 45 L CB 1.853 43.823 42.059 -0.148 0.000 1.263 45 L HN 0.660 nan 8.230 nan 0.000 0.410 46 N N 3.225 121.947 118.700 0.037 0.000 2.529 46 N HA 0.359 5.097 4.740 -0.003 0.000 0.278 46 N C -0.614 174.888 175.510 -0.013 0.000 1.146 46 N CA -0.294 52.788 53.050 0.052 0.000 0.980 46 N CB 1.557 40.087 38.487 0.072 0.000 1.124 46 N HN 0.378 nan 8.380 nan 0.000 0.458 47 R N 1.477 121.971 120.500 -0.009 0.000 2.533 47 R HA 0.252 4.590 4.340 -0.003 0.000 0.288 47 R C -1.677 174.611 176.300 -0.021 0.000 1.039 47 R CA -0.553 55.519 56.100 -0.048 0.000 0.909 47 R CB 1.245 31.498 30.300 -0.079 0.000 1.195 47 R HN 0.529 nan 8.270 nan 0.000 0.438 48 D N 4.597 124.984 120.400 -0.021 0.000 2.210 48 D HA 0.526 5.165 4.640 -0.003 0.000 0.249 48 D C 0.202 176.553 176.300 0.085 0.000 1.062 48 D CA -0.151 53.858 54.000 0.014 0.000 0.891 48 D CB 1.556 42.438 40.800 0.136 0.000 1.186 48 D HN 0.465 nan 8.370 nan 0.000 0.432 49 L N -1.853 119.439 121.223 0.115 0.000 2.765 49 L HA 0.633 4.971 4.340 -0.003 0.000 0.263 49 L C -1.026 175.986 176.870 0.237 0.000 1.068 49 L CA -0.968 53.977 54.840 0.175 0.000 0.903 49 L CB 2.416 44.576 42.059 0.169 0.000 1.512 49 L HN 0.073 nan 8.230 nan 0.000 0.404 50 E N 0.556 120.875 120.200 0.198 0.000 2.191 50 E HA 0.647 4.996 4.350 -0.003 0.000 0.263 50 E C -1.828 174.843 176.600 0.118 0.000 0.881 50 E CA -0.728 55.780 56.400 0.180 0.000 0.757 50 E CB 2.550 32.336 29.700 0.143 0.000 1.147 50 E HN 0.520 nan 8.360 nan 0.000 0.414 51 V N 4.963 124.936 119.914 0.099 0.000 2.409 51 V HA 0.170 4.289 4.120 -0.003 0.000 0.290 51 V C -0.857 175.271 176.094 0.057 0.000 1.017 51 V CA -0.693 61.650 62.300 0.071 0.000 0.841 51 V CB 1.563 33.422 31.823 0.060 0.000 1.003 51 V HN 0.872 nan 8.190 nan 0.000 0.426 52 D N 3.943 124.372 120.400 0.048 0.000 2.716 52 D HA -0.161 4.478 4.640 -0.003 0.000 0.239 52 D C 1.301 177.626 176.300 0.043 0.000 1.125 52 D CA 1.347 55.370 54.000 0.038 0.000 0.681 52 D CB -1.176 39.643 40.800 0.031 0.000 1.070 52 D HN 1.361 nan 8.370 nan 0.000 0.432 53 G N 0.294 109.123 108.800 0.048 0.000 2.309 53 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.286 53 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.286 53 G C 0.372 175.313 174.900 0.069 0.000 1.002 53 G CA 0.984 46.114 45.100 0.050 0.000 0.786 53 G HN 0.667 nan 8.290 nan 0.000 0.511 54 R N -0.887 119.665 120.500 0.087 0.000 2.393 54 R HA 0.598 4.936 4.340 -0.003 0.000 0.310 54 R C -0.669 175.738 176.300 0.178 0.000 0.968 54 R CA -1.076 55.090 56.100 0.109 0.000 0.867 54 R CB 0.446 30.789 30.300 0.072 0.000 1.124 54 R HN 0.058 nan 8.270 nan 0.000 0.450 55 F N 5.701 125.663 119.950 0.020 0.000 2.424 55 F HA 0.361 4.887 4.527 -0.003 0.000 0.356 55 F C -1.013 174.803 175.800 0.027 0.000 1.110 55 F CA -0.443 57.570 58.000 0.022 0.000 1.161 55 F CB 0.859 39.869 39.000 0.017 0.000 1.115 55 F HN 0.115 nan 8.300 nan 0.000 0.507 56 V N 4.589 124.333 119.914 -0.282 0.000 2.735 56 V HA 0.394 4.512 4.120 -0.003 0.000 0.310 56 V C -0.334 175.513 176.094 -0.413 0.000 1.061 56 V CA -0.898 61.227 62.300 -0.292 0.000 0.913 56 V CB 2.132 33.908 31.823 -0.078 0.000 1.005 56 V HN 0.711 nan 8.190 nan 0.000 0.428 57 T N 5.409 119.764 114.554 -0.332 0.000 2.753 57 T HA 0.443 4.792 4.350 -0.003 0.000 0.297 57 T C -0.438 174.226 174.700 -0.059 0.000 0.981 57 T CA -0.137 61.849 62.100 -0.190 0.000 0.956 57 T CB 0.716 69.485 68.868 -0.166 0.000 0.936 57 T HN 0.364 nan 8.240 nan 0.000 0.463 58 L N 4.287 125.510 121.223 -0.001 0.000 2.278 58 L HA 0.324 4.662 4.340 -0.003 0.000 0.287 58 L C 0.325 177.247 176.870 0.086 0.000 1.072 58 L CA -0.023 54.855 54.840 0.063 0.000 0.819 58 L CB 0.945 43.067 42.059 0.106 0.000 1.176 58 L HN 0.600 nan 8.230 nan 0.000 0.435 59 Q N 5.445 125.319 119.800 0.123 0.000 2.421 59 Q HA 0.385 4.724 4.340 -0.003 0.000 0.242 59 Q C -0.982 175.176 176.000 0.264 0.000 1.024 59 Q CA -0.273 55.634 55.803 0.173 0.000 0.891 59 Q CB 0.499 29.343 28.738 0.177 0.000 1.222 59 Q HN 0.651 nan 8.270 nan 0.000 0.483 60 I N 4.193 124.877 120.570 0.190 0.000 2.301 60 I HA 0.174 4.343 4.170 -0.003 0.000 0.292 60 I C -0.737 175.504 176.117 0.206 0.000 1.046 60 I CA -0.553 60.886 61.300 0.230 0.000 1.282 60 I CB 0.420 38.495 38.000 0.126 0.000 1.409 60 I HN 0.519 nan 8.210 nan 0.000 0.484 61 W N 5.483 126.885 121.300 0.170 0.000 2.331 61 W HA 0.279 4.938 4.660 -0.003 0.000 0.306 61 W C 0.223 176.821 176.519 0.130 0.000 1.162 61 W CA -0.189 57.262 57.345 0.176 0.000 1.232 61 W CB 0.555 30.120 29.460 0.175 0.000 1.235 61 W HN 0.352 nan 8.180 nan 0.000 0.479 62 D N 1.891 122.432 120.400 0.236 0.000 2.175 62 D HA 0.489 5.127 4.640 -0.003 0.000 0.248 62 D C -0.239 176.172 176.300 0.185 0.000 1.047 62 D CA -0.073 54.022 54.000 0.159 0.000 0.883 62 D CB 1.241 42.083 40.800 0.071 0.000 1.180 62 D HN 0.287 nan 8.370 nan 0.000 0.438 63 T N -0.447 114.204 114.554 0.161 0.000 2.906 63 T HA 0.739 5.087 4.350 -0.003 0.000 0.295 63 T C -0.316 174.481 174.700 0.161 0.000 1.075 63 T CA -1.036 61.182 62.100 0.196 0.000 1.005 63 T CB 1.361 70.394 68.868 0.275 0.000 1.136 63 T HN 0.405 nan 8.240 nan 0.000 0.498 64 A N 0.904 123.844 122.820 0.201 0.000 2.491 64 A HA 0.544 4.862 4.320 -0.003 0.000 0.261 64 A C 1.506 179.292 177.584 0.336 0.000 1.101 64 A CA 0.022 52.218 52.037 0.263 0.000 0.772 64 A CB -0.528 18.660 19.000 0.313 0.000 1.043 64 A HN 1.264 nan 8.150 nan 0.000 0.501 65 G N 1.706 110.687 108.800 0.302 0.000 2.511 65 G HA2 0.033 3.991 3.960 -0.003 0.000 0.217 65 G HA3 0.033 3.991 3.960 -0.003 0.000 0.217 65 G C 0.677 175.869 174.900 0.487 0.000 1.133 65 G CA 0.091 45.392 45.100 0.336 0.000 0.792 65 G HN 0.803 nan 8.290 nan 0.000 0.539 66 Q N 0.074 120.107 119.800 0.388 0.000 2.332 66 Q HA 0.189 4.527 4.340 -0.003 0.000 0.263 66 Q C 1.084 177.183 176.000 0.165 0.000 0.979 66 Q CA -0.248 55.695 55.803 0.234 0.000 0.885 66 Q CB 1.430 30.240 28.738 0.119 0.000 1.218 66 Q HN 0.289 nan 8.270 nan 0.000 0.405 67 E N 3.104 123.339 120.200 0.058 0.000 2.209 67 E HA -0.245 4.103 4.350 -0.003 0.000 0.196 67 E C 1.605 178.151 176.600 -0.089 0.000 0.993 67 E CA 1.720 58.116 56.400 -0.006 0.000 0.819 67 E CB 0.116 29.787 29.700 -0.047 0.000 0.745 67 E HN 0.618 nan 8.360 nan 0.000 0.477 68 R N -0.751 119.591 120.500 -0.263 0.000 2.189 68 R HA -0.072 4.267 4.340 -0.003 0.000 0.223 68 R C 0.688 176.738 176.300 -0.416 0.000 1.092 68 R CA 1.259 57.100 56.100 -0.432 0.000 0.989 68 R CB -0.372 29.528 30.300 -0.667 0.000 0.876 68 R HN 0.149 nan 8.270 nan 0.000 0.457 69 F N 1.264 121.257 119.950 0.072 0.000 2.647 69 F HA 0.353 4.878 4.527 -0.003 0.000 0.300 69 F C 1.786 177.643 175.800 0.094 0.000 1.106 69 F CA -1.016 57.035 58.000 0.085 0.000 1.313 69 F CB 0.331 39.394 39.000 0.105 0.000 1.007 69 F HN -0.043 nan 8.300 nan 0.000 0.536 70 K N 1.124 121.634 120.400 0.184 0.000 2.113 70 K HA -0.229 4.089 4.320 -0.003 0.000 0.208 70 K C 2.118 178.723 176.600 0.008 0.000 1.047 70 K CA 2.086 58.433 56.287 0.099 0.000 0.928 70 K CB -0.086 32.421 32.500 0.012 0.000 0.716 70 K HN 0.318 nan 8.250 nan 0.000 0.446 71 S N -0.040 115.681 115.700 0.035 0.000 2.428 71 S HA -0.070 4.399 4.470 -0.003 0.000 0.230 71 S C 1.820 176.450 174.600 0.050 0.000 1.014 71 S CA 0.611 58.809 58.200 -0.004 0.000 0.957 71 S CB -0.184 63.032 63.200 0.027 0.000 0.784 71 S HN 0.203 nan 8.310 nan 0.000 0.499 72 L N 2.133 123.445 121.223 0.148 0.000 2.179 72 L HA 0.145 4.483 4.340 -0.003 0.000 0.208 72 L C 2.766 179.820 176.870 0.308 0.000 1.096 72 L CA 1.403 56.374 54.840 0.219 0.000 0.779 72 L CB -0.456 41.725 42.059 0.204 0.000 0.922 72 L HN 0.500 nan 8.230 nan 0.000 0.443 73 R N -1.409 119.234 120.500 0.238 0.000 2.105 73 R HA 0.014 4.353 4.340 -0.003 0.000 0.214 73 R C 2.125 178.463 176.300 0.063 0.000 1.091 73 R CA 1.149 57.446 56.100 0.329 0.000 1.007 73 R CB -1.386 29.163 30.300 0.416 0.000 0.912 73 R HN 0.287 nan 8.270 nan 0.000 0.450 74 T N -0.298 114.015 114.554 -0.402 0.000 2.737 74 T HA -0.032 4.316 4.350 -0.003 0.000 0.269 74 T C -0.834 173.476 174.700 -0.650 0.000 1.040 74 T CA 0.846 62.307 62.100 -1.065 0.000 1.142 74 T CB -1.241 66.917 68.868 -1.183 0.000 0.861 74 T HN 0.182 nan 8.240 nan 0.000 0.456 75 P HA 0.081 nan 4.420 nan 0.000 0.228 75 P C 0.549 177.461 177.300 -0.648 0.000 1.151 75 P CA 0.702 63.491 63.100 -0.519 0.000 0.770 75 P CB -0.341 30.971 31.700 -0.645 0.000 0.786 76 F N -4.205 115.698 119.950 -0.077 0.000 2.695 76 F HA 0.145 4.671 4.527 -0.003 0.000 0.303 76 F C 1.671 177.435 175.800 -0.060 0.000 1.091 76 F CA -0.100 57.828 58.000 -0.119 0.000 1.300 76 F CB -0.272 38.726 39.000 -0.004 0.000 1.071 76 F HN -0.145 nan 8.300 nan 0.000 0.578 77 Y N 0.704 120.996 120.300 -0.013 0.000 2.263 77 Y HA 0.025 4.573 4.550 -0.003 0.000 0.292 77 Y C 2.094 177.931 175.900 -0.104 0.000 1.130 77 Y CA 0.257 58.379 58.100 0.036 0.000 1.179 77 Y CB -1.264 37.209 38.460 0.021 0.000 0.998 77 Y HN -0.044 nan 8.280 nan 0.000 0.532 78 R N 0.860 121.341 120.500 -0.031 0.000 2.538 78 R HA 0.406 4.745 4.340 -0.003 0.000 0.282 78 R C 1.497 177.733 176.300 -0.107 0.000 1.009 78 R CA 0.671 56.700 56.100 -0.119 0.000 1.063 78 R CB -1.435 28.773 30.300 -0.153 0.000 0.945 78 R HN 0.820 nan 8.270 nan 0.000 0.414 79 G N -0.437 108.329 108.800 -0.056 0.000 2.194 79 G HA2 0.133 4.091 3.960 -0.003 0.000 0.236 79 G HA3 0.133 4.091 3.960 -0.003 0.000 0.236 79 G C 0.684 175.602 174.900 0.029 0.000 0.987 79 G CA 0.382 45.464 45.100 -0.029 0.000 0.635 79 G HN 2.157 nan 8.290 nan 0.000 0.520 80 A N 0.482 123.364 122.820 0.103 0.000 2.488 80 A HA 0.521 4.839 4.320 -0.003 0.000 0.249 80 A C 1.083 178.883 177.584 0.360 0.000 1.083 80 A CA 0.865 53.026 52.037 0.207 0.000 0.768 80 A CB 0.268 19.454 19.000 0.311 0.000 1.017 80 A HN 0.230 nan 8.150 nan 0.000 0.496 81 D N 0.090 120.591 120.400 0.168 0.000 2.333 81 D HA 0.111 4.749 4.640 -0.003 0.000 0.208 81 D C 0.083 176.211 176.300 -0.287 0.000 0.984 81 D CA 0.841 54.838 54.000 -0.004 0.000 0.873 81 D CB 0.343 41.119 40.800 -0.040 0.000 0.935 81 D HN 0.480 nan 8.370 nan 0.000 0.521 82 C N 0.033 119.259 119.300 -0.123 0.000 3.241 82 C HA 0.483 4.941 4.460 -0.003 0.000 0.348 82 C C -1.434 173.448 174.990 -0.180 0.000 1.180 82 C CA -1.032 57.808 59.018 -0.296 0.000 1.273 82 C CB 0.961 28.552 27.740 -0.248 0.000 1.620 82 C HN 0.322 nan 8.230 nan 0.000 0.510 83 C N 6.264 125.361 119.300 -0.338 0.000 2.340 83 C HA 0.698 5.156 4.460 -0.003 0.000 0.323 83 C C -0.571 174.284 174.990 -0.225 0.000 1.260 83 C CA -0.509 58.237 59.018 -0.453 0.000 1.464 83 C CB -0.519 26.616 27.740 -1.008 0.000 2.156 83 C HN 0.836 nan 8.230 nan 0.000 0.476 84 L N 7.286 128.403 121.223 -0.177 0.000 2.270 84 L HA 0.376 4.714 4.340 -0.003 0.000 0.286 84 L C -0.127 176.681 176.870 -0.102 0.000 1.059 84 L CA -0.108 54.650 54.840 -0.136 0.000 0.839 84 L CB 0.561 42.502 42.059 -0.197 0.000 1.221 84 L HN 0.574 nan 8.230 nan 0.000 0.431 85 L N 3.967 125.182 121.223 -0.013 0.000 2.369 85 L HA 0.253 4.591 4.340 -0.003 0.000 0.279 85 L C 0.160 177.058 176.870 0.047 0.000 1.108 85 L CA 0.163 55.012 54.840 0.016 0.000 0.852 85 L CB 0.416 42.549 42.059 0.124 0.000 1.169 85 L HN 0.543 nan 8.230 nan 0.000 0.452 86 T N 3.831 118.360 114.554 -0.043 0.000 2.807 86 T HA 0.633 4.981 4.350 -0.003 0.000 0.279 86 T C -0.428 174.340 174.700 0.114 0.000 0.993 86 T CA -0.411 61.685 62.100 -0.006 0.000 0.970 86 T CB 1.193 69.998 68.868 -0.104 0.000 0.950 86 T HN 0.356 nan 8.240 nan 0.000 0.441 87 F N -0.168 119.792 119.950 0.017 0.000 2.764 87 F HA 0.901 5.427 4.527 -0.002 0.000 0.347 87 F C -0.311 175.529 175.800 0.067 0.000 1.151 87 F CA -1.494 56.541 58.000 0.058 0.000 1.021 87 F CB 1.238 40.311 39.000 0.120 0.000 1.438 87 F HN 0.435 nan 8.300 nan 0.000 0.516 88 S N 0.333 116.101 115.700 0.114 0.000 2.473 88 S HA 0.472 4.941 4.470 -0.003 0.000 0.307 88 S C 0.656 175.313 174.600 0.094 0.000 1.094 88 S CA -0.281 57.906 58.200 -0.022 0.000 1.070 88 S CB 1.319 64.557 63.200 0.064 0.000 1.019 88 S HN 1.215 nan 8.310 nan 0.000 0.480 89 V N 1.732 121.617 119.914 -0.047 0.000 2.720 89 V HA -0.022 4.096 4.120 -0.003 0.000 0.256 89 V C 1.323 177.475 176.094 0.097 0.000 1.082 89 V CA 1.941 64.290 62.300 0.082 0.000 1.101 89 V CB -0.983 30.847 31.823 0.011 0.000 0.693 89 V HN 0.893 nan 8.190 nan 0.000 0.479 90 D N -0.530 119.913 120.400 0.072 0.000 2.336 90 D HA 0.100 4.738 4.640 -0.003 0.000 0.228 90 D C 0.242 176.594 176.300 0.087 0.000 1.120 90 D CA 0.118 54.157 54.000 0.064 0.000 0.839 90 D CB -0.075 40.749 40.800 0.041 0.000 0.932 90 D HN 0.561 nan 8.370 nan 0.000 0.509 91 D N 0.423 120.903 120.400 0.133 0.000 2.364 91 D HA 0.108 4.746 4.640 -0.003 0.000 0.251 91 D C 0.983 177.389 176.300 0.178 0.000 1.282 91 D CA -0.545 53.540 54.000 0.142 0.000 0.927 91 D CB 0.752 41.641 40.800 0.149 0.000 1.267 91 D HN -0.001 nan 8.370 nan 0.000 0.531 92 R N 1.914 122.493 120.500 0.132 0.000 2.139 92 R HA -0.239 4.100 4.340 -0.003 0.000 0.243 92 R C 1.580 177.965 176.300 0.141 0.000 1.145 92 R CA 1.898 58.080 56.100 0.137 0.000 0.976 92 R CB 0.229 30.583 30.300 0.090 0.000 0.866 92 R HN 0.248 nan 8.270 nan 0.000 0.449 93 Q N 0.256 120.122 119.800 0.110 0.000 2.119 93 Q HA -0.122 4.217 4.340 -0.003 0.000 0.201 93 Q C 1.995 178.052 176.000 0.094 0.000 0.972 93 Q CA 2.213 58.063 55.803 0.079 0.000 0.847 93 Q CB -0.120 28.662 28.738 0.074 0.000 0.903 93 Q HN 0.487 nan 8.270 nan 0.000 0.433 94 S N -0.668 115.131 115.700 0.165 0.000 2.370 94 S HA -0.179 4.289 4.470 -0.003 0.000 0.226 94 S C 1.871 176.566 174.600 0.159 0.000 1.033 94 S CA 1.106 59.442 58.200 0.227 0.000 1.011 94 S CB -0.887 62.488 63.200 0.291 0.000 0.852 94 S HN 0.494 nan 8.310 nan 0.000 0.457 95 F N 2.768 122.659 119.950 -0.098 0.000 2.134 95 F HA 0.049 4.574 4.527 -0.003 0.000 0.299 95 F C 2.283 177.788 175.800 -0.492 0.000 1.097 95 F CA 1.738 59.386 58.000 -0.586 0.000 1.264 95 F CB -0.532 38.045 39.000 -0.704 0.000 1.001 95 F HN 0.229 nan 8.300 nan 0.000 0.479 96 E N -0.247 119.727 120.200 -0.377 0.000 2.204 96 E HA -0.188 4.160 4.350 -0.003 0.000 0.195 96 E C 1.347 177.737 176.600 -0.350 0.000 0.990 96 E CA 0.881 57.030 56.400 -0.418 0.000 0.821 96 E CB -0.267 29.344 29.700 -0.149 0.000 0.750 96 E HN 0.416 nan 8.360 nan 0.000 0.477 97 N N 0.542 119.122 118.700 -0.201 0.000 2.461 97 N HA 0.014 4.752 4.740 -0.003 0.000 0.188 97 N C 1.589 177.088 175.510 -0.018 0.000 1.134 97 N CA 0.200 53.194 53.050 -0.093 0.000 0.878 97 N CB 0.154 38.670 38.487 0.047 0.000 0.972 97 N HN 0.196 nan 8.380 nan 0.000 0.456 98 L N 0.097 121.179 121.223 -0.235 0.000 2.013 98 L HA -0.164 4.175 4.340 -0.003 0.000 0.212 98 L C 2.413 179.276 176.870 -0.013 0.000 1.073 98 L CA 1.647 56.350 54.840 -0.228 0.000 0.753 98 L CB -0.922 40.546 42.059 -0.986 0.000 0.890 98 L HN 0.203 nan 8.230 nan 0.000 0.432 99 G N -0.329 108.455 108.800 -0.027 0.000 2.440 99 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.218 99 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.218 99 G C 1.380 176.348 174.900 0.114 0.000 1.154 99 G CA 0.815 46.049 45.100 0.222 0.000 0.767 99 G HN 0.330 nan 8.290 nan 0.000 0.552 100 N N 0.406 119.106 118.700 0.000 0.000 2.069 100 N HA -0.117 4.621 4.740 -0.003 0.000 0.191 100 N C 1.899 177.385 175.510 -0.040 0.000 1.031 100 N CA 1.155 54.154 53.050 -0.085 0.000 0.852 100 N CB -0.486 37.851 38.487 -0.250 0.000 1.018 100 N HN 0.634 nan 8.380 nan 0.000 0.423 101 W N 2.002 123.360 121.300 0.096 0.000 2.355 101 W HA -0.064 4.595 4.660 -0.002 0.000 0.309 101 W C 2.648 179.289 176.519 0.203 0.000 1.206 101 W CA 0.505 57.939 57.345 0.148 0.000 1.284 101 W CB -0.366 29.154 29.460 0.099 0.000 1.145 101 W HN 0.162 nan 8.180 nan 0.000 0.502 102 Q N 1.260 121.291 119.800 0.385 0.000 2.061 102 Q HA -0.242 4.096 4.340 -0.003 0.000 0.204 102 Q C 1.913 178.111 176.000 0.330 0.000 0.984 102 Q CA 1.850 57.813 55.803 0.268 0.000 0.846 102 Q CB -0.276 28.504 28.738 0.070 0.000 0.902 102 Q HN 0.338 nan 8.270 nan 0.000 0.421 103 K N 0.225 120.771 120.400 0.244 0.000 2.057 103 K HA -0.162 4.157 4.320 -0.003 0.000 0.206 103 K C 2.095 178.864 176.600 0.281 0.000 1.050 103 K CA 1.293 57.704 56.287 0.207 0.000 0.935 103 K CB -0.147 32.418 32.500 0.109 0.000 0.715 103 K HN 0.286 nan 8.250 nan 0.000 0.439 104 E N 0.365 120.769 120.200 0.339 0.000 2.110 104 E HA -0.212 4.136 4.350 -0.003 0.000 0.193 104 E C 1.828 178.845 176.600 0.696 0.000 0.988 104 E CA 0.896 57.604 56.400 0.513 0.000 0.804 104 E CB -0.065 29.912 29.700 0.460 0.000 0.745 104 E HN 0.226 nan 8.360 nan 0.000 0.458 105 F N 1.262 121.492 119.950 0.467 0.000 2.075 105 F HA -0.168 4.358 4.527 -0.002 0.000 0.297 105 F C 1.972 177.928 175.800 0.260 0.000 1.113 105 F CA 1.565 59.766 58.000 0.334 0.000 1.218 105 F CB -0.296 38.796 39.000 0.153 0.000 0.984 105 F HN -0.018 nan 8.300 nan 0.000 0.472 106 I N -0.868 119.805 120.570 0.172 0.000 2.208 106 I HA -0.340 3.829 4.170 -0.003 0.000 0.245 106 I C 2.263 178.333 176.117 -0.078 0.000 1.097 106 I CA 1.689 62.980 61.300 -0.015 0.000 1.363 106 I CB -0.670 37.442 38.000 0.186 0.000 1.051 106 I HN 0.272 nan 8.210 nan 0.000 0.413 107 Y N 0.828 121.068 120.300 -0.100 0.000 2.109 107 Y HA -0.290 4.258 4.550 -0.003 0.000 0.285 107 Y C 2.301 178.003 175.900 -0.331 0.000 1.131 107 Y CA 1.552 59.506 58.100 -0.244 0.000 1.121 107 Y CB -0.741 37.515 38.460 -0.340 0.000 0.987 107 Y HN 0.079 nan 8.280 nan 0.000 0.495 108 Y N -0.438 119.712 120.300 -0.250 0.000 2.457 108 Y HA 0.082 4.630 4.550 -0.003 0.000 0.292 108 Y C 2.465 178.157 175.900 -0.346 0.000 1.125 108 Y CA 0.824 58.696 58.100 -0.380 0.000 1.254 108 Y CB -0.691 37.602 38.460 -0.280 0.000 1.012 108 Y HN 0.234 nan 8.280 nan 0.000 0.555 109 A N -0.731 121.918 122.820 -0.286 0.000 2.169 109 A HA -0.031 4.288 4.320 -0.003 0.000 0.212 109 A C 0.634 177.975 177.584 -0.405 0.000 1.153 109 A CA 0.946 52.693 52.037 -0.484 0.000 0.756 109 A CB -0.275 17.948 19.000 -1.295 0.000 0.813 109 A HN 0.359 nan 8.150 nan 0.000 0.471 110 D N -1.026 119.150 120.400 -0.373 0.000 2.716 110 D HA -0.125 4.513 4.640 -0.003 0.000 0.239 110 D C -0.595 175.572 176.300 -0.221 0.000 1.125 110 D CA 0.673 54.506 54.000 -0.279 0.000 0.681 110 D CB -1.733 38.929 40.800 -0.230 0.000 1.070 110 D HN 0.148 nan 8.370 nan 0.000 0.432 111 V N 1.068 120.829 119.914 -0.256 0.000 2.370 111 V HA 0.334 4.453 4.120 -0.003 0.000 0.257 111 V C 1.995 178.060 176.094 -0.049 0.000 1.064 111 V CA 0.866 63.048 62.300 -0.197 0.000 0.975 111 V CB 0.523 32.152 31.823 -0.323 0.000 1.067 111 V HN 0.463 nan 8.190 nan 0.000 0.485 112 K N 3.811 124.207 120.400 -0.007 0.000 2.032 112 K HA -0.163 4.155 4.320 -0.003 0.000 0.209 112 K C 1.100 177.743 176.600 0.072 0.000 1.048 112 K CA 1.977 58.282 56.287 0.029 0.000 0.927 112 K CB -0.149 32.373 32.500 0.036 0.000 0.712 112 K HN 0.694 nan 8.250 nan 0.000 0.441 113 D N -0.592 119.883 120.400 0.126 0.000 2.551 113 D HA 0.214 4.852 4.640 -0.003 0.000 0.294 113 D C -1.978 174.454 176.300 0.219 0.000 1.201 113 D CA -2.313 51.790 54.000 0.172 0.000 0.941 113 D CB 1.354 42.291 40.800 0.227 0.000 0.995 113 D HN 0.135 nan 8.370 nan 0.000 0.502 114 P HA -0.082 nan 4.420 nan 0.000 0.223 114 P C 1.159 178.630 177.300 0.286 0.000 1.151 114 P CA 0.820 64.089 63.100 0.281 0.000 0.787 114 P CB 0.359 32.185 31.700 0.211 0.000 0.788 115 E N 0.154 120.398 120.200 0.074 0.000 2.150 115 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 115 E C 1.341 177.860 176.600 -0.135 0.000 0.985 115 E CA 1.335 57.672 56.400 -0.105 0.000 0.814 115 E CB -1.666 27.828 29.700 -0.343 0.000 0.752 115 E HN 0.579 nan 8.360 nan 0.000 0.466 116 H N -2.723 116.480 119.070 0.222 0.000 2.652 116 H HA 0.348 4.902 4.556 -0.003 0.000 0.274 116 H C -0.077 175.364 175.328 0.188 0.000 1.021 116 H CA -0.629 55.528 56.048 0.181 0.000 1.187 116 H CB 0.261 30.091 29.762 0.113 0.000 1.505 116 H HN 0.401 nan 8.280 nan 0.000 0.530 117 F N 3.736 123.812 119.950 0.210 0.000 2.538 117 F HA 0.176 4.701 4.527 -0.003 0.000 0.371 117 F C -2.181 173.595 175.800 -0.041 0.000 1.087 117 F CA -2.928 55.111 58.000 0.066 0.000 1.250 117 F CB 0.748 39.762 39.000 0.024 0.000 1.110 117 F HN -0.073 nan 8.300 nan 0.000 0.570 118 P HA 0.117 nan 4.420 nan 0.000 0.275 118 P C -1.287 175.685 177.300 -0.548 0.000 1.276 118 P CA 0.423 63.225 63.100 -0.497 0.000 0.782 118 P CB -0.067 31.321 31.700 -0.519 0.000 0.851 119 F N 2.108 121.918 119.950 -0.233 0.000 2.480 119 F HA 0.502 5.027 4.527 -0.003 0.000 0.329 119 F C 0.291 175.912 175.800 -0.298 0.000 1.091 119 F CA -0.906 56.859 58.000 -0.391 0.000 0.972 119 F CB 1.692 40.127 39.000 -0.942 0.000 1.150 119 F HN -0.016 nan 8.300 nan 0.000 0.467 120 V N 3.353 123.258 119.914 -0.016 0.000 2.680 120 V HA 0.538 4.656 4.120 -0.003 0.000 0.309 120 V C -0.749 175.404 176.094 0.098 0.000 1.052 120 V CA -0.901 61.421 62.300 0.037 0.000 0.908 120 V CB 2.190 33.986 31.823 -0.046 0.000 1.001 120 V HN 0.487 nan 8.190 nan 0.000 0.431 121 V N 5.707 125.766 119.914 0.241 0.000 2.398 121 V HA 0.506 4.625 4.120 -0.003 0.000 0.286 121 V C -0.333 175.946 176.094 0.309 0.000 1.026 121 V CA -0.478 62.037 62.300 0.359 0.000 0.868 121 V CB 1.573 33.751 31.823 0.591 0.000 0.982 121 V HN 0.608 nan 8.190 nan 0.000 0.443 122 L N 4.364 125.688 121.223 0.169 0.000 2.305 122 L HA 0.653 4.991 4.340 -0.003 0.000 0.284 122 L C 0.711 177.460 176.870 -0.203 0.000 1.013 122 L CA -0.474 54.339 54.840 -0.045 0.000 0.819 122 L CB 1.686 43.646 42.059 -0.166 0.000 1.227 122 L HN 0.754 nan 8.230 nan 0.000 0.417 123 G N 1.721 110.300 108.800 -0.369 0.000 2.571 123 G HA2 0.213 4.172 3.960 -0.003 0.000 0.327 123 G HA3 0.213 4.172 3.960 -0.003 0.000 0.327 123 G C -0.368 174.201 174.900 -0.551 0.000 1.008 123 G CA -0.257 44.254 45.100 -0.981 0.000 1.136 123 G HN 0.557 nan 8.290 nan 0.000 0.444 124 N N 1.222 119.633 118.700 -0.482 0.000 2.434 124 N HA 0.304 5.043 4.740 -0.003 0.000 0.266 124 N C 0.576 175.979 175.510 -0.179 0.000 1.223 124 N CA -0.444 52.456 53.050 -0.250 0.000 0.972 124 N CB 0.471 38.858 38.487 -0.166 0.000 1.207 124 N HN 0.483 nan 8.380 nan 0.000 0.525 125 K N -0.870 119.462 120.400 -0.113 0.000 3.200 125 K HA -0.134 4.184 4.320 -0.003 0.000 0.272 125 K C 0.165 176.721 176.600 -0.074 0.000 1.150 125 K CA 0.249 56.493 56.287 -0.072 0.000 0.801 125 K CB -2.050 30.428 32.500 -0.037 0.000 1.269 125 K HN 0.292 nan 8.250 nan 0.000 0.500 126 V N 1.116 120.975 119.914 -0.093 0.000 2.719 126 V HA -0.198 3.920 4.120 -0.003 0.000 0.252 126 V C 2.039 178.096 176.094 -0.061 0.000 1.065 126 V CA 2.462 64.715 62.300 -0.077 0.000 1.086 126 V CB -0.157 31.610 31.823 -0.093 0.000 0.700 126 V HN 0.577 nan 8.190 nan 0.000 0.467 127 D N -0.116 120.240 120.400 -0.072 0.000 2.265 127 D HA -0.191 4.447 4.640 -0.003 0.000 0.208 127 D C 1.030 177.303 176.300 -0.046 0.000 0.977 127 D CA 0.973 54.933 54.000 -0.066 0.000 0.871 127 D CB -0.272 40.472 40.800 -0.093 0.000 0.925 127 D HN 0.422 nan 8.370 nan 0.000 0.485 128 K N -0.322 120.056 120.400 -0.036 0.000 2.237 128 K HA 0.347 4.665 4.320 -0.003 0.000 0.270 128 K C 1.526 178.119 176.600 -0.013 0.000 1.015 128 K CA 0.408 56.684 56.287 -0.019 0.000 0.949 128 K CB 1.057 33.552 32.500 -0.008 0.000 0.976 128 K HN 0.236 nan 8.250 nan 0.000 0.472 129 E N 2.029 122.225 120.200 -0.007 0.000 2.033 129 E HA -0.105 4.243 4.350 -0.003 0.000 0.189 129 E C 0.061 176.662 176.600 0.001 0.000 0.979 129 E CA 1.249 57.646 56.400 -0.004 0.000 0.802 129 E CB -0.287 29.412 29.700 -0.003 0.000 0.763 129 E HN 0.616 nan 8.360 nan 0.000 0.449 130 D N 0.780 121.183 120.400 0.005 0.000 2.483 130 D HA 0.241 4.879 4.640 -0.003 0.000 0.220 130 D C -0.487 175.821 176.300 0.013 0.000 1.173 130 D CA -0.115 53.891 54.000 0.009 0.000 0.964 130 D CB 0.172 40.980 40.800 0.012 0.000 1.046 130 D HN 0.244 nan 8.370 nan 0.000 0.517 131 R N 1.321 121.827 120.500 0.011 0.000 2.543 131 R HA 0.154 4.493 4.340 -0.003 0.000 0.277 131 R C 0.968 177.278 176.300 0.017 0.000 1.074 131 R CA -0.195 55.915 56.100 0.016 0.000 1.076 131 R CB 0.930 31.237 30.300 0.012 0.000 0.993 131 R HN 0.243 nan 8.270 nan 0.000 0.459 132 Q N 0.666 120.481 119.800 0.026 0.000 2.189 132 Q HA 0.194 4.532 4.340 -0.003 0.000 0.223 132 Q C -0.376 175.621 176.000 -0.005 0.000 0.828 132 Q CA 0.217 56.032 55.803 0.020 0.000 0.967 132 Q CB 1.343 30.104 28.738 0.039 0.000 1.139 132 Q HN 0.297 nan 8.270 nan 0.000 0.497 133 V N 1.726 121.629 119.914 -0.018 0.000 2.638 133 V HA 0.392 4.510 4.120 -0.003 0.000 0.306 133 V C 0.037 176.073 176.094 -0.097 0.000 1.052 133 V CA -0.941 61.284 62.300 -0.125 0.000 0.885 133 V CB 1.869 33.580 31.823 -0.186 0.000 0.999 133 V HN 0.196 nan 8.190 nan 0.000 0.424 134 T N 0.030 114.498 114.554 -0.143 0.000 2.909 134 T HA 0.209 4.557 4.350 -0.003 0.000 0.289 134 T C 1.270 175.940 174.700 -0.050 0.000 1.005 134 T CA 0.160 62.219 62.100 -0.068 0.000 1.084 134 T CB 1.355 70.191 68.868 -0.053 0.000 0.975 134 T HN 0.655 nan 8.240 nan 0.000 0.509 135 T N 1.370 115.951 114.554 0.045 0.000 2.685 135 T HA -0.189 4.159 4.350 -0.003 0.000 0.268 135 T C 1.636 176.382 174.700 0.076 0.000 1.034 135 T CA 1.957 64.143 62.100 0.142 0.000 1.149 135 T CB -0.412 68.544 68.868 0.147 0.000 0.860 135 T HN 0.895 nan 8.240 nan 0.000 0.449 136 E N 1.145 121.361 120.200 0.025 0.000 2.077 136 E HA -0.212 4.136 4.350 -0.003 0.000 0.193 136 E C 2.336 178.925 176.600 -0.018 0.000 0.989 136 E CA 1.453 57.861 56.400 0.014 0.000 0.800 136 E CB -0.055 29.652 29.700 0.012 0.000 0.746 136 E HN 0.792 nan 8.360 nan 0.000 0.452 137 E N 0.175 120.331 120.200 -0.073 0.000 2.107 137 E HA -0.118 4.231 4.350 -0.003 0.000 0.191 137 E C 2.062 178.615 176.600 -0.078 0.000 0.982 137 E CA 0.841 57.201 56.400 -0.066 0.000 0.809 137 E CB -0.233 29.398 29.700 -0.114 0.000 0.756 137 E HN 0.260 nan 8.360 nan 0.000 0.459 138 A N 1.369 123.990 122.820 -0.332 0.000 1.883 138 A HA -0.283 4.036 4.320 -0.003 0.000 0.217 138 A C 2.283 179.680 177.584 -0.311 0.000 1.186 138 A CA 1.992 53.779 52.037 -0.417 0.000 0.624 138 A CB -0.646 17.968 19.000 -0.643 0.000 0.822 138 A HN 0.321 nan 8.150 nan 0.000 0.444 139 Q N -0.424 119.230 119.800 -0.243 0.000 2.083 139 Q HA -0.088 4.250 4.340 -0.003 0.000 0.198 139 Q C 2.002 178.025 176.000 0.039 0.000 0.969 139 Q CA 2.488 58.263 55.803 -0.047 0.000 0.838 139 Q CB -0.920 27.886 28.738 0.112 0.000 0.900 139 Q HN 0.575 nan 8.270 nan 0.000 0.436 140 T N -0.285 114.298 114.554 0.048 0.000 2.684 140 T HA -0.198 4.150 4.350 -0.003 0.000 0.267 140 T C 1.061 175.797 174.700 0.061 0.000 1.036 140 T CA 1.395 63.525 62.100 0.050 0.000 1.148 140 T CB -0.721 68.181 68.868 0.058 0.000 0.863 140 T HN 0.559 nan 8.240 nan 0.000 0.436 141 W N 1.019 122.314 121.300 -0.009 0.000 2.338 141 W HA -0.228 4.430 4.660 -0.003 0.000 0.304 141 W C 2.408 178.878 176.519 -0.082 0.000 1.212 141 W CA 0.727 58.054 57.345 -0.029 0.000 1.264 141 W CB -0.735 28.740 29.460 0.026 0.000 1.142 141 W HN 0.219 nan 8.180 nan 0.000 0.512 142 C N 0.170 119.566 119.300 0.161 0.000 2.440 142 C HA -0.186 4.273 4.460 -0.003 0.000 0.278 142 C C 2.724 177.589 174.990 -0.208 0.000 1.295 142 C CA 1.423 60.459 59.018 0.031 0.000 1.738 142 C CB -1.365 26.527 27.740 0.253 0.000 1.987 142 C HN 0.395 nan 8.230 nan 0.000 0.492 143 M N 0.452 119.977 119.600 -0.124 0.000 2.099 143 M HA -0.159 4.319 4.480 -0.003 0.000 0.262 143 M C 2.072 178.222 176.300 -0.249 0.000 1.067 143 M CA 1.789 57.004 55.300 -0.142 0.000 1.124 143 M CB -0.663 31.898 32.600 -0.065 0.000 1.353 143 M HN 0.425 nan 8.290 nan 0.000 0.410 144 E N 0.386 120.410 120.200 -0.293 0.000 2.152 144 E HA -0.106 4.242 4.350 -0.003 0.000 0.192 144 E C 0.394 176.693 176.600 -0.502 0.000 0.983 144 E CA 0.802 57.001 56.400 -0.335 0.000 0.818 144 E CB -0.148 29.379 29.700 -0.288 0.000 0.758 144 E HN 0.512 nan 8.360 nan 0.000 0.467 145 N N -0.971 117.246 118.700 -0.804 0.000 2.453 145 N HA 0.189 4.927 4.740 -0.003 0.000 0.270 145 N C -0.012 174.843 175.510 -1.093 0.000 1.195 145 N CA 0.279 52.729 53.050 -1.001 0.000 0.902 145 N CB 1.550 38.989 38.487 -1.745 0.000 1.186 145 N HN 0.178 nan 8.380 nan 0.000 0.510 146 G N 0.319 108.618 108.800 -0.836 0.000 2.318 146 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.172 146 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.172 146 G C 0.023 174.606 174.900 -0.529 0.000 1.002 146 G CA -0.256 44.381 45.100 -0.772 0.000 0.697 146 G HN 0.350 nan 8.290 nan 0.000 0.483 147 D N -1.216 118.904 120.400 -0.466 0.000 2.775 147 D HA -0.158 4.481 4.640 -0.003 0.000 0.235 147 D C -0.002 176.323 176.300 0.042 0.000 1.120 147 D CA 0.674 54.580 54.000 -0.156 0.000 0.708 147 D CB -1.513 39.250 40.800 -0.062 0.000 1.084 147 D HN 0.547 nan 8.370 nan 0.000 0.434 148 Y N -0.512 119.825 120.300 0.063 0.000 2.359 148 Y HA 0.389 4.937 4.550 -0.003 0.000 0.330 148 Y C -1.422 174.575 175.900 0.161 0.000 1.143 148 Y CA -2.638 55.544 58.100 0.136 0.000 1.318 148 Y CB -0.191 38.382 38.460 0.189 0.000 1.234 148 Y HN 0.007 nan 8.280 nan 0.000 0.522 149 P HA -0.012 nan 4.420 nan 0.000 0.268 149 P C -1.113 176.379 177.300 0.319 0.000 1.204 149 P CA 0.209 63.453 63.100 0.239 0.000 0.768 149 P CB 0.275 32.059 31.700 0.140 0.000 0.842 150 Y N 4.083 124.476 120.300 0.156 0.000 2.377 150 Y HA 0.615 5.164 4.550 -0.002 0.000 0.339 150 Y C -1.359 174.594 175.900 0.088 0.000 1.011 150 Y CA -1.101 57.097 58.100 0.164 0.000 1.093 150 Y CB 1.060 39.648 38.460 0.212 0.000 1.201 150 Y HN 0.189 nan 8.280 nan 0.000 0.455 151 L N 5.147 126.068 121.223 -0.504 0.000 2.401 151 L HA 0.470 4.808 4.340 -0.003 0.000 0.266 151 L C -0.855 175.579 176.870 -0.727 0.000 0.991 151 L CA -0.699 53.810 54.840 -0.551 0.000 0.818 151 L CB 2.390 44.285 42.059 -0.273 0.000 1.321 151 L HN 0.567 nan 8.230 nan 0.000 0.413 152 E N 1.433 121.288 120.200 -0.576 0.000 2.174 152 E HA 0.558 4.907 4.350 -0.003 0.000 0.282 152 E C -0.739 175.711 176.600 -0.249 0.000 0.992 152 E CA -0.442 55.724 56.400 -0.391 0.000 0.803 152 E CB 1.737 31.273 29.700 -0.273 0.000 1.090 152 E HN 0.647 nan 8.360 nan 0.000 0.396 153 T N -0.750 113.671 114.554 -0.222 0.000 2.906 153 T HA 0.565 4.914 4.350 -0.003 0.000 0.295 153 T C -0.410 174.208 174.700 -0.137 0.000 1.075 153 T CA -0.992 61.009 62.100 -0.165 0.000 1.005 153 T CB 1.818 70.586 68.868 -0.166 0.000 1.136 153 T HN 0.241 nan 8.240 nan 0.000 0.498 154 S N 0.080 115.713 115.700 -0.112 0.000 2.775 154 S HA 0.575 5.044 4.470 -0.003 0.000 0.277 154 S C 1.256 175.784 174.600 -0.120 0.000 1.156 154 S CA -0.153 57.975 58.200 -0.121 0.000 1.081 154 S CB 0.663 63.780 63.200 -0.138 0.000 1.054 154 S HN 1.231 nan 8.310 nan 0.000 0.482 155 A N 5.094 127.868 122.820 -0.077 0.000 1.948 155 A HA -0.140 4.179 4.320 -0.003 0.000 0.220 155 A C 2.047 179.434 177.584 -0.328 0.000 1.177 155 A CA 2.091 54.108 52.037 -0.035 0.000 0.636 155 A CB -0.645 18.453 19.000 0.164 0.000 0.815 155 A HN 0.864 nan 8.150 nan 0.000 0.449 156 K N -0.842 119.150 120.400 -0.680 0.000 2.002 156 K HA -0.187 4.131 4.320 -0.003 0.000 0.209 156 K C 0.857 177.069 176.600 -0.647 0.000 1.048 156 K CA 1.806 57.293 56.287 -1.332 0.000 0.930 156 K CB -0.162 31.775 32.500 -0.937 0.000 0.714 156 K HN 0.358 nan 8.250 nan 0.000 0.438 157 D N 0.223 120.411 120.400 -0.353 0.000 2.350 157 D HA -0.044 4.594 4.640 -0.003 0.000 0.213 157 D C -0.240 175.980 176.300 -0.133 0.000 1.031 157 D CA 0.520 54.398 54.000 -0.204 0.000 0.861 157 D CB 0.100 40.811 40.800 -0.148 0.000 0.926 157 D HN 0.283 nan 8.370 nan 0.000 0.520 158 D N 0.395 120.721 120.400 -0.124 0.000 2.775 158 D HA -0.137 4.501 4.640 -0.003 0.000 0.235 158 D C -0.939 175.338 176.300 -0.039 0.000 1.120 158 D CA 0.507 54.477 54.000 -0.049 0.000 0.708 158 D CB -1.530 39.256 40.800 -0.024 0.000 1.084 158 D HN 0.014 nan 8.370 nan 0.000 0.434 159 T N 1.292 115.809 114.554 -0.061 0.000 2.728 159 T HA 0.273 4.621 4.350 -0.003 0.000 0.296 159 T C 1.030 175.696 174.700 -0.056 0.000 0.940 159 T CA -0.256 61.808 62.100 -0.059 0.000 1.013 159 T CB 0.906 69.728 68.868 -0.077 0.000 0.912 159 T HN 0.229 nan 8.240 nan 0.000 0.484 160 N N 1.416 120.091 118.700 -0.042 0.000 2.713 160 N HA -0.171 4.567 4.740 -0.003 0.000 0.251 160 N C 1.140 176.628 175.510 -0.038 0.000 1.117 160 N CA 0.677 53.697 53.050 -0.050 0.000 0.770 160 N CB -1.597 36.832 38.487 -0.096 0.000 1.137 160 N HN 0.457 nan 8.380 nan 0.000 0.566 161 V N -0.183 119.743 119.914 0.019 0.000 2.323 161 V HA -0.180 3.938 4.120 -0.003 0.000 0.244 161 V C 2.247 178.438 176.094 0.161 0.000 1.041 161 V CA 2.393 64.750 62.300 0.095 0.000 1.025 161 V CB -0.616 31.314 31.823 0.177 0.000 0.656 161 V HN 0.379 nan 8.190 nan 0.000 0.451 162 T N 0.170 114.836 114.554 0.188 0.000 2.746 162 T HA -0.159 4.189 4.350 -0.003 0.000 0.267 162 T C 1.989 176.742 174.700 0.089 0.000 1.039 162 T CA 1.630 63.865 62.100 0.225 0.000 1.142 162 T CB -0.238 68.777 68.868 0.246 0.000 0.866 162 T HN 0.247 nan 8.240 nan 0.000 0.444 163 V N 1.811 121.748 119.914 0.040 0.000 2.287 163 V HA -0.215 3.903 4.120 -0.003 0.000 0.248 163 V C 2.899 178.956 176.094 -0.061 0.000 1.053 163 V CA 1.790 64.086 62.300 -0.005 0.000 1.027 163 V CB -1.274 30.537 31.823 -0.019 0.000 0.646 163 V HN 0.540 nan 8.190 nan 0.000 0.447 164 A N -0.496 122.249 122.820 -0.125 0.000 1.892 164 A HA -0.230 4.088 4.320 -0.003 0.000 0.218 164 A C 2.033 179.419 177.584 -0.329 0.000 1.188 164 A CA 2.189 54.073 52.037 -0.256 0.000 0.631 164 A CB -0.744 18.030 19.000 -0.377 0.000 0.822 164 A HN 0.491 nan 8.150 nan 0.000 0.447 165 F N -0.263 119.519 119.950 -0.280 0.000 2.234 165 F HA -0.014 4.512 4.527 -0.003 0.000 0.296 165 F C 2.388 178.060 175.800 -0.213 0.000 1.089 165 F CA 1.438 59.221 58.000 -0.361 0.000 1.343 165 F CB -0.376 38.110 39.000 -0.857 0.000 1.040 165 F HN 0.277 nan 8.300 nan 0.000 0.498 166 E N -0.033 120.180 120.200 0.020 0.000 2.085 166 E HA -0.279 4.069 4.350 -0.003 0.000 0.194 166 E C 2.032 178.633 176.600 0.002 0.000 0.994 166 E CA 1.526 57.947 56.400 0.035 0.000 0.801 166 E CB -0.132 29.598 29.700 0.049 0.000 0.743 166 E HN 0.231 nan 8.360 nan 0.000 0.453 167 E N 0.645 120.826 120.200 -0.031 0.000 2.106 167 E HA -0.138 4.211 4.350 -0.003 0.000 0.192 167 E C 1.769 178.340 176.600 -0.049 0.000 0.984 167 E CA 1.228 57.606 56.400 -0.037 0.000 0.806 167 E CB -0.206 29.464 29.700 -0.049 0.000 0.750 167 E HN 0.252 nan 8.360 nan 0.000 0.458 168 A N 0.075 122.849 122.820 -0.077 0.000 1.883 168 A HA -0.178 4.141 4.320 -0.003 0.000 0.217 168 A C 2.493 180.043 177.584 -0.057 0.000 1.186 168 A CA 1.822 53.808 52.037 -0.084 0.000 0.624 168 A CB -0.894 18.047 19.000 -0.098 0.000 0.822 168 A HN 0.197 nan 8.150 nan 0.000 0.444 169 V N 0.106 120.009 119.914 -0.019 0.000 2.295 169 V HA -0.293 3.826 4.120 -0.003 0.000 0.246 169 V C 2.652 178.733 176.094 -0.021 0.000 1.049 169 V CA 2.280 64.574 62.300 -0.010 0.000 1.024 169 V CB -0.870 30.965 31.823 0.021 0.000 0.648 169 V HN 0.524 nan 8.190 nan 0.000 0.447 170 R N -0.411 120.081 120.500 -0.013 0.000 2.091 170 R HA -0.184 4.154 4.340 -0.003 0.000 0.238 170 R C 2.440 178.726 176.300 -0.022 0.000 1.136 170 R CA 1.434 57.528 56.100 -0.010 0.000 0.959 170 R CB -0.412 29.888 30.300 -0.001 0.000 0.856 170 R HN 0.527 nan 8.270 nan 0.000 0.437 171 Q N 0.298 120.077 119.800 -0.036 0.000 2.096 171 Q HA -0.120 4.218 4.340 -0.003 0.000 0.204 171 Q C 2.337 178.285 176.000 -0.086 0.000 0.982 171 Q CA 1.324 57.097 55.803 -0.050 0.000 0.850 171 Q CB -0.391 28.309 28.738 -0.063 0.000 0.901 171 Q HN 0.214 nan 8.270 nan 0.000 0.422 172 V N 1.285 121.134 119.914 -0.108 0.000 2.295 172 V HA -0.244 3.874 4.120 -0.003 0.000 0.246 172 V C 2.434 178.483 176.094 -0.076 0.000 1.049 172 V CA 1.480 63.705 62.300 -0.124 0.000 1.024 172 V CB -0.633 31.122 31.823 -0.113 0.000 0.648 172 V HN 0.279 nan 8.190 nan 0.000 0.447 173 L N 0.193 121.388 121.223 -0.046 0.000 2.201 173 L HA -0.036 4.303 4.340 -0.003 0.000 0.212 173 L C 2.274 179.130 176.870 -0.023 0.000 1.105 173 L CA 1.143 55.967 54.840 -0.027 0.000 0.775 173 L CB -0.598 41.454 42.059 -0.012 0.000 0.913 173 L HN 0.359 nan 8.230 nan 0.000 0.440 174 A N -0.056 122.750 122.820 -0.025 0.000 2.265 174 A HA 0.298 4.616 4.320 -0.003 0.000 0.213 174 A C 0.548 178.118 177.584 -0.024 0.000 1.255 174 A CA 0.451 52.478 52.037 -0.017 0.000 0.862 174 A CB -0.688 18.309 19.000 -0.006 0.000 0.852 174 A HN 0.223 nan 8.150 nan 0.000 0.484 175 V N 0.000 119.892 119.914 -0.037 0.000 2.409 175 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 175 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 175 V CB 0.000 31.792 31.823 -0.051 0.000 1.184 175 V HN 0.000 nan 8.190 nan 0.000 0.556