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 3iqz_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVAKAIFIKC GNLGTSMMMD MLLDERADRE DVEFRVVGTS VKMDPECVEA DATA SEQUENCE AVEMALDIAE DFEPDFIVYG GPNPAAPGPS KAREMLADSE YPAVIIGDAP DATA SEQUENCE GLKVKDEMEE QGLGYILVKP DAMLGARREF LDPVEMAIYN ADLMKVLAAT DATA SEQUENCE GVFRVVQEAF DELIEKAKED EISENDLPKL VIDRNTLLER EEFENPYAMV DATA SEQUENCE KAMAALEIAE NVADVSVEGC FVEQDKERYV PIVASAHEMM RKAAELADEA DATA SEQUENCE RELEKSNDAV LRTPHAPDGK VLSKRKFMED PE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.685 174.700 -0.024 0.000 1.109 2 T CA 0.000 62.090 62.100 -0.018 0.000 1.349 2 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 3 V N 1.793 121.681 119.914 -0.042 0.000 2.384 3 V HA 0.777 4.896 4.120 -0.003 0.000 0.287 3 V C 0.827 176.880 176.094 -0.068 0.000 1.020 3 V CA -0.553 61.710 62.300 -0.062 0.000 0.850 3 V CB 1.109 32.882 31.823 -0.084 0.000 0.987 3 V HN 1.366 nan 8.190 nan 0.000 0.436 4 A N 5.836 128.632 122.820 -0.041 0.000 2.354 4 A HA 0.655 4.974 4.320 -0.003 0.000 0.269 4 A C 0.050 177.592 177.584 -0.071 0.000 1.109 4 A CA -0.333 51.697 52.037 -0.011 0.000 0.800 4 A CB 0.398 19.459 19.000 0.102 0.000 1.045 4 A HN 0.806 nan 8.150 nan 0.000 0.489 5 K N 0.477 120.799 120.400 -0.130 0.000 2.318 5 K HA 0.741 5.059 4.320 -0.003 0.000 0.249 5 K C -0.759 175.728 176.600 -0.188 0.000 0.942 5 K CA -0.464 55.721 56.287 -0.171 0.000 0.808 5 K CB 2.485 34.631 32.500 -0.591 0.000 1.189 5 K HN 0.886 nan 8.250 nan 0.000 0.428 6 A N 2.555 125.407 122.820 0.053 0.000 2.594 6 A HA 0.668 4.987 4.320 -0.003 0.000 0.295 6 A C -1.361 176.155 177.584 -0.113 0.000 1.071 6 A CA -0.759 51.042 52.037 -0.394 0.000 0.685 6 A CB 1.004 19.293 19.000 -1.184 0.000 1.285 6 A HN 0.656 nan 8.150 nan 0.000 0.405 7 I N 0.947 121.320 120.570 -0.328 0.000 2.404 7 I HA 0.466 4.635 4.170 -0.003 0.000 0.293 7 I C -1.314 174.566 176.117 -0.395 0.000 0.992 7 I CA -0.333 60.835 61.300 -0.220 0.000 1.149 7 I CB 1.603 39.510 38.000 -0.155 0.000 1.315 7 I HN 0.533 nan 8.210 nan 0.000 0.446 8 F N 6.201 126.041 119.950 -0.182 0.000 2.436 8 F HA 0.542 5.068 4.527 -0.003 0.000 0.340 8 F C 0.148 175.873 175.800 -0.125 0.000 1.113 8 F CA -0.537 57.357 58.000 -0.177 0.000 1.022 8 F CB 1.223 40.066 39.000 -0.261 0.000 1.128 8 F HN 0.143 nan 8.300 nan 0.000 0.466 9 I N 3.826 124.425 120.570 0.050 0.000 2.378 9 I HA 0.378 4.546 4.170 -0.003 0.000 0.291 9 I C -0.739 175.295 176.117 -0.139 0.000 0.992 9 I CA -0.795 60.511 61.300 0.010 0.000 1.154 9 I CB 1.531 39.609 38.000 0.131 0.000 1.315 9 I HN 0.480 nan 8.210 nan 0.000 0.448 10 K N 5.953 126.281 120.400 -0.120 0.000 2.483 10 K HA 0.607 4.926 4.320 -0.003 0.000 0.256 10 K C -1.519 175.003 176.600 -0.130 0.000 0.961 10 K CA -0.477 55.702 56.287 -0.180 0.000 0.873 10 K CB 1.766 34.202 32.500 -0.107 0.000 1.107 10 K HN 0.547 nan 8.250 nan 0.000 0.432 11 C N 2.234 121.426 119.300 -0.181 0.000 2.441 11 C HA 0.806 5.265 4.460 -0.003 0.000 0.318 11 C C 0.808 175.793 174.990 -0.008 0.000 1.222 11 C CA -0.451 58.554 59.018 -0.021 0.000 1.474 11 C CB 0.419 28.236 27.740 0.129 0.000 2.125 11 C HN 1.115 nan 8.230 nan 0.000 0.479 12 G N 3.737 112.548 108.800 0.019 0.000 2.752 12 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.234 12 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.234 12 G C -1.007 173.897 174.900 0.007 0.000 1.367 12 G CA -0.123 44.993 45.100 0.026 0.000 0.879 12 G HN 0.979 nan 8.290 nan 0.000 0.563 13 N N -1.483 117.233 118.700 0.026 0.000 2.260 13 N HA 0.724 5.463 4.740 -0.003 0.000 0.293 13 N C -1.243 174.302 175.510 0.059 0.000 1.058 13 N CA -0.702 52.367 53.050 0.031 0.000 0.824 13 N CB 1.517 40.025 38.487 0.036 0.000 1.551 13 N HN 0.639 nan 8.380 nan 0.000 0.475 14 L N 1.412 122.674 121.223 0.065 0.000 2.393 14 L HA 0.595 4.933 4.340 -0.003 0.000 0.260 14 L C 1.551 178.493 176.870 0.120 0.000 1.002 14 L CA -0.400 54.501 54.840 0.101 0.000 0.818 14 L CB 1.774 43.892 42.059 0.098 0.000 1.369 14 L HN 0.779 nan 8.230 nan 0.000 0.412 15 G N 0.503 109.398 108.800 0.159 0.000 2.469 15 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.219 15 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.219 15 G C 1.002 176.065 174.900 0.273 0.000 1.150 15 G CA 1.599 46.826 45.100 0.211 0.000 0.763 15 G HN 0.646 nan 8.290 nan 0.000 0.561 16 T N 1.115 115.835 114.554 0.276 0.000 2.821 16 T HA -0.109 4.240 4.350 -0.003 0.000 0.267 16 T C 2.849 177.597 174.700 0.079 0.000 1.046 16 T CA 1.786 64.050 62.100 0.273 0.000 1.139 16 T CB -0.274 68.766 68.868 0.288 0.000 0.871 16 T HN 0.537 nan 8.240 nan 0.000 0.454 17 S N 1.203 116.941 115.700 0.064 0.000 2.461 17 S HA 0.062 4.530 4.470 -0.003 0.000 0.228 17 S C 2.072 176.632 174.600 -0.067 0.000 1.005 17 S CA 0.511 58.710 58.200 -0.003 0.000 0.942 17 S CB -0.528 62.662 63.200 -0.017 0.000 0.776 17 S HN 0.471 nan 8.310 nan 0.000 0.514 18 M N 0.227 119.803 119.600 -0.039 0.000 2.175 18 M HA 0.128 4.606 4.480 -0.003 0.000 0.264 18 M C 1.626 177.841 176.300 -0.141 0.000 1.063 18 M CA 1.454 56.716 55.300 -0.064 0.000 1.119 18 M CB -0.102 32.496 32.600 -0.002 0.000 1.377 18 M HN 0.247 nan 8.290 nan 0.000 0.415 19 M N -0.034 119.445 119.600 -0.201 0.000 2.382 19 M HA 0.093 4.571 4.480 -0.003 0.000 0.247 19 M C 1.864 177.917 176.300 -0.413 0.000 1.104 19 M CA 0.329 55.421 55.300 -0.347 0.000 1.030 19 M CB -0.205 32.048 32.600 -0.579 0.000 1.424 19 M HN 0.522 nan 8.290 nan 0.000 0.486 20 M N 0.496 119.885 119.600 -0.351 0.000 2.080 20 M HA -0.211 4.267 4.480 -0.003 0.000 0.260 20 M C 1.376 177.330 176.300 -0.576 0.000 1.068 20 M CA 2.280 57.380 55.300 -0.333 0.000 1.109 20 M CB -1.272 31.243 32.600 -0.142 0.000 1.342 20 M HN 0.134 nan 8.290 nan 0.000 0.405 21 D N 0.947 120.776 120.400 -0.952 0.000 2.144 21 D HA -0.168 4.470 4.640 -0.003 0.000 0.200 21 D C 1.952 177.937 176.300 -0.526 0.000 0.978 21 D CA 1.540 54.792 54.000 -1.246 0.000 0.833 21 D CB -0.599 39.218 40.800 -1.639 0.000 0.961 21 D HN 0.540 nan 8.370 nan 0.000 0.470 22 M N 0.159 119.537 119.600 -0.370 0.000 2.296 22 M HA 0.015 4.493 4.480 -0.003 0.000 0.265 22 M C 2.369 178.595 176.300 -0.123 0.000 1.064 22 M CA 0.715 55.900 55.300 -0.191 0.000 1.109 22 M CB -0.190 32.307 32.600 -0.173 0.000 1.396 22 M HN -0.037 nan 8.290 nan 0.000 0.430 23 L N 0.083 121.207 121.223 -0.165 0.000 2.353 23 L HA -0.141 4.198 4.340 -0.003 0.000 0.220 23 L C 1.872 178.799 176.870 0.095 0.000 1.133 23 L CA 0.650 55.456 54.840 -0.056 0.000 0.798 23 L CB -0.428 41.569 42.059 -0.103 0.000 0.922 23 L HN 0.376 nan 8.230 nan 0.000 0.445 24 L N -1.309 119.939 121.223 0.042 0.000 2.567 24 L HA 0.125 4.464 4.340 -0.003 0.000 0.225 24 L C 0.234 177.033 176.870 -0.117 0.000 1.119 24 L CA 0.204 55.086 54.840 0.069 0.000 0.871 24 L CB 0.091 42.235 42.059 0.141 0.000 1.036 24 L HN 0.101 nan 8.230 nan 0.000 0.459 25 D N 0.160 120.555 120.400 -0.009 0.000 3.220 25 D HA -0.028 4.610 4.640 -0.003 0.000 0.309 25 D C 1.333 177.647 176.300 0.024 0.000 1.276 25 D CA 0.045 54.022 54.000 -0.038 0.000 0.736 25 D CB 0.507 41.294 40.800 -0.022 0.000 1.304 25 D HN 0.135 nan 8.370 nan 0.000 0.582 26 E N 0.466 120.718 120.200 0.087 0.000 2.209 26 E HA -0.183 4.165 4.350 -0.003 0.000 0.196 26 E C 0.786 177.409 176.600 0.037 0.000 0.993 26 E CA 0.814 57.252 56.400 0.064 0.000 0.819 26 E CB 0.046 29.801 29.700 0.091 0.000 0.745 26 E HN 0.365 nan 8.360 nan 0.000 0.477 27 R N -0.359 120.164 120.500 0.038 0.000 2.508 27 R HA 0.390 4.728 4.340 -0.003 0.000 0.300 27 R C 0.567 176.869 176.300 0.003 0.000 0.970 27 R CA 0.405 56.517 56.100 0.019 0.000 1.102 27 R CB 0.702 31.015 30.300 0.022 0.000 1.246 27 R HN 0.223 nan 8.270 nan 0.000 0.539 28 A N 2.261 125.077 122.820 -0.005 0.000 2.826 28 A HA -0.219 4.100 4.320 -0.003 0.000 0.274 28 A C 0.575 178.141 177.584 -0.031 0.000 1.443 28 A CA 1.585 53.607 52.037 -0.025 0.000 0.833 28 A CB -1.736 17.249 19.000 -0.024 0.000 1.023 28 A HN 0.598 nan 8.150 nan 0.000 0.600 29 D N -1.240 119.148 120.400 -0.021 0.000 2.395 29 D HA 0.158 4.796 4.640 -0.003 0.000 0.213 29 D C 0.541 176.824 176.300 -0.029 0.000 1.110 29 D CA -0.123 53.865 54.000 -0.020 0.000 0.835 29 D CB -0.139 40.659 40.800 -0.003 0.000 0.965 29 D HN 0.628 nan 8.370 nan 0.000 0.505 30 R N 0.920 121.388 120.500 -0.054 0.000 2.449 30 R HA 0.179 4.517 4.340 -0.003 0.000 0.296 30 R C 0.322 176.571 176.300 -0.085 0.000 1.047 30 R CA 0.213 56.269 56.100 -0.073 0.000 1.018 30 R CB 0.704 30.925 30.300 -0.132 0.000 0.962 30 R HN 0.217 nan 8.270 nan 0.000 0.428 31 E N 1.195 121.358 120.200 -0.062 0.000 2.474 31 E HA -0.062 4.286 4.350 -0.003 0.000 0.195 31 E C 0.066 176.623 176.600 -0.071 0.000 1.039 31 E CA 0.165 56.527 56.400 -0.063 0.000 0.881 31 E CB 0.394 30.071 29.700 -0.039 0.000 0.970 31 E HN 0.580 nan 8.360 nan 0.000 0.486 32 D N 0.557 120.910 120.400 -0.078 0.000 2.402 32 D HA 0.003 4.641 4.640 -0.003 0.000 0.216 32 D C 0.373 176.613 176.300 -0.101 0.000 1.128 32 D CA -0.077 53.884 54.000 -0.065 0.000 0.833 32 D CB 0.355 41.140 40.800 -0.025 0.000 0.971 32 D HN 0.025 nan 8.370 nan 0.000 0.503 33 V N -3.235 116.563 119.914 -0.193 0.000 3.049 33 V HA 0.744 4.862 4.120 -0.003 0.000 0.309 33 V C -1.337 174.473 176.094 -0.474 0.000 1.148 33 V CA -0.954 61.136 62.300 -0.351 0.000 0.990 33 V CB 2.435 33.943 31.823 -0.526 0.000 1.039 33 V HN 0.058 nan 8.190 nan 0.000 0.430 34 E N 2.205 122.099 120.200 -0.509 0.000 2.304 34 E HA 0.644 4.992 4.350 -0.003 0.000 0.277 34 E C -2.134 174.437 176.600 -0.049 0.000 0.898 34 E CA -0.584 55.637 56.400 -0.299 0.000 0.764 34 E CB 2.245 31.937 29.700 -0.014 0.000 1.216 34 E HN 0.728 nan 8.360 nan 0.000 0.419 35 F N 2.370 122.411 119.950 0.152 0.000 2.563 35 F HA 0.644 5.169 4.527 -0.002 0.000 0.316 35 F C 0.386 176.128 175.800 -0.097 0.000 1.076 35 F CA -1.338 56.728 58.000 0.111 0.000 0.921 35 F CB 1.784 40.857 39.000 0.122 0.000 1.209 35 F HN 0.137 nan 8.300 nan 0.000 0.462 36 R N 1.445 121.946 120.500 0.001 0.000 2.740 36 R HA 0.729 5.068 4.340 -0.003 0.000 0.282 36 R C -1.516 174.771 176.300 -0.021 0.000 0.969 36 R CA -1.028 54.961 56.100 -0.186 0.000 0.918 36 R CB 2.363 32.350 30.300 -0.521 0.000 1.175 36 R HN 0.421 nan 8.270 nan 0.000 0.464 37 V N 2.675 122.565 119.914 -0.040 0.000 2.577 37 V HA 0.525 4.643 4.120 -0.003 0.000 0.303 37 V C -0.203 175.868 176.094 -0.039 0.000 1.042 37 V CA -0.844 61.451 62.300 -0.008 0.000 0.872 37 V CB 1.993 33.787 31.823 -0.049 0.000 0.998 37 V HN 0.610 nan 8.190 nan 0.000 0.423 38 V N 1.608 121.507 119.914 -0.024 0.000 3.040 38 V HA 1.158 5.276 4.120 -0.003 0.000 0.312 38 V C -0.030 176.056 176.094 -0.013 0.000 1.115 38 V CA -0.129 62.156 62.300 -0.026 0.000 0.998 38 V CB 1.757 33.562 31.823 -0.030 0.000 1.042 38 V HN 1.259 nan 8.190 nan 0.000 0.433 39 G N 0.659 109.453 108.800 -0.010 0.000 2.451 39 G HA2 0.553 4.512 3.960 -0.003 0.000 0.292 39 G HA3 0.553 4.512 3.960 -0.003 0.000 0.292 39 G C -0.260 174.644 174.900 0.006 0.000 1.427 39 G CA 0.152 45.250 45.100 -0.002 0.000 0.792 39 G HN 1.635 nan 8.290 nan 0.000 0.498 40 T N -2.072 112.491 114.554 0.015 0.000 3.266 40 T HA 0.555 4.904 4.350 -0.003 0.000 0.278 40 T C 0.976 175.684 174.700 0.012 0.000 1.010 40 T CA 0.960 63.071 62.100 0.018 0.000 0.909 40 T CB -0.067 68.821 68.868 0.033 0.000 1.122 40 T HN 2.156 nan 8.240 nan 0.000 0.536 41 S N 1.255 116.956 115.700 0.002 0.000 3.790 41 S HA -0.297 4.172 4.470 -0.003 0.000 0.628 41 S C 1.455 176.059 174.600 0.006 0.000 2.348 41 S CA 1.886 60.086 58.200 -0.000 0.000 3.927 41 S CB -1.442 61.759 63.200 0.001 0.000 0.236 41 S HN 1.503 nan 8.310 nan 0.000 0.953 42 V N 0.368 120.288 119.914 0.011 0.000 3.217 42 V HA 0.325 4.443 4.120 -0.003 0.000 0.264 42 V C 0.948 177.059 176.094 0.028 0.000 1.135 42 V CA 1.754 64.065 62.300 0.018 0.000 1.142 42 V CB -0.793 31.040 31.823 0.017 0.000 0.754 42 V HN 0.509 nan 8.190 nan 0.000 0.484 43 K N 1.963 122.381 120.400 0.029 0.000 2.322 43 K HA 0.482 4.801 4.320 -0.003 0.000 0.283 43 K C 0.328 176.961 176.600 0.054 0.000 1.042 43 K CA 0.324 56.634 56.287 0.038 0.000 0.958 43 K CB 1.000 33.519 32.500 0.031 0.000 0.984 43 K HN 0.612 nan 8.250 nan 0.000 0.473 44 M N 0.010 119.648 119.600 0.064 0.000 2.687 44 M HA 0.132 4.610 4.480 -0.003 0.000 0.413 44 M C -0.529 175.817 176.300 0.075 0.000 1.216 44 M CA -0.742 54.612 55.300 0.090 0.000 0.871 44 M CB 0.400 33.066 32.600 0.110 0.000 1.481 44 M HN 0.315 nan 8.290 nan 0.000 0.521 45 D N 0.742 121.174 120.400 0.054 0.000 2.360 45 D HA 0.194 4.833 4.640 -0.003 0.000 0.242 45 D C -2.019 174.302 176.300 0.035 0.000 1.184 45 D CA -1.097 52.927 54.000 0.039 0.000 0.930 45 D CB 0.433 41.252 40.800 0.031 0.000 1.161 45 D HN -0.071 nan 8.370 nan 0.000 0.447 46 P HA -0.209 nan 4.420 nan 0.000 0.217 46 P C 1.087 178.397 177.300 0.016 0.000 1.158 46 P CA 1.702 64.810 63.100 0.012 0.000 0.887 46 P CB 0.154 31.857 31.700 0.005 0.000 0.792 47 E N -1.190 119.020 120.200 0.018 0.000 2.051 47 E HA -0.160 4.189 4.350 -0.003 0.000 0.192 47 E C 2.173 178.788 176.600 0.025 0.000 0.991 47 E CA 1.366 57.776 56.400 0.018 0.000 0.799 47 E CB -1.274 28.436 29.700 0.016 0.000 0.748 47 E HN 0.254 nan 8.360 nan 0.000 0.449 48 C N -0.184 119.136 119.300 0.032 0.000 2.446 48 C HA -0.061 4.397 4.460 -0.003 0.000 0.277 48 C C 2.664 177.688 174.990 0.058 0.000 1.275 48 C CA 0.313 59.356 59.018 0.041 0.000 1.727 48 C CB -0.770 26.997 27.740 0.045 0.000 2.010 48 C HN 0.226 nan 8.230 nan 0.000 0.486 49 V N 1.006 120.960 119.914 0.067 0.000 2.343 49 V HA -0.241 3.878 4.120 -0.003 0.000 0.247 49 V C 2.512 178.639 176.094 0.056 0.000 1.051 49 V CA 2.317 64.671 62.300 0.091 0.000 1.036 49 V CB -0.794 31.071 31.823 0.070 0.000 0.654 49 V HN 0.640 nan 8.190 nan 0.000 0.451 50 E N 0.411 120.628 120.200 0.027 0.000 2.077 50 E HA -0.237 4.111 4.350 -0.003 0.000 0.193 50 E C 2.201 178.818 176.600 0.027 0.000 0.989 50 E CA 1.441 57.852 56.400 0.018 0.000 0.800 50 E CB -0.232 29.474 29.700 0.010 0.000 0.746 50 E HN 0.564 nan 8.360 nan 0.000 0.452 51 A N 1.017 123.855 122.820 0.030 0.000 1.930 51 A HA -0.050 4.269 4.320 -0.003 0.000 0.217 51 A C 2.352 179.957 177.584 0.034 0.000 1.175 51 A CA 1.646 53.700 52.037 0.028 0.000 0.627 51 A CB -0.634 18.381 19.000 0.024 0.000 0.815 51 A HN 0.423 nan 8.150 nan 0.000 0.443 52 A N -0.542 122.309 122.820 0.052 0.000 1.898 52 A HA 0.034 4.352 4.320 -0.003 0.000 0.216 52 A C 2.165 179.788 177.584 0.065 0.000 1.181 52 A CA 1.679 53.754 52.037 0.064 0.000 0.620 52 A CB -0.848 18.214 19.000 0.103 0.000 0.819 52 A HN 0.394 nan 8.150 nan 0.000 0.442 53 V N 0.281 120.238 119.914 0.072 0.000 2.515 53 V HA -0.229 3.890 4.120 -0.003 0.000 0.250 53 V C 2.323 178.440 176.094 0.038 0.000 1.058 53 V CA 2.053 64.389 62.300 0.060 0.000 1.064 53 V CB -0.830 31.018 31.823 0.041 0.000 0.675 53 V HN 0.600 nan 8.190 nan 0.000 0.461 54 E N -0.339 119.880 120.200 0.032 0.000 2.072 54 E HA -0.189 4.160 4.350 -0.003 0.000 0.191 54 E C 2.292 178.902 176.600 0.018 0.000 0.985 54 E CA 1.290 57.706 56.400 0.026 0.000 0.801 54 E CB -0.192 29.522 29.700 0.023 0.000 0.750 54 E HN 0.522 nan 8.360 nan 0.000 0.452 55 M N 0.569 120.176 119.600 0.013 0.000 2.073 55 M HA -0.245 4.234 4.480 -0.003 0.000 0.258 55 M C 2.584 178.875 176.300 -0.015 0.000 1.070 55 M CA 1.717 57.016 55.300 -0.001 0.000 1.103 55 M CB -0.449 32.148 32.600 -0.004 0.000 1.321 55 M HN 0.145 nan 8.290 nan 0.000 0.405 56 A N 0.514 123.325 122.820 -0.014 0.000 1.873 56 A HA -0.189 4.130 4.320 -0.003 0.000 0.218 56 A C 2.060 179.612 177.584 -0.053 0.000 1.193 56 A CA 1.728 53.739 52.037 -0.043 0.000 0.629 56 A CB -1.093 17.890 19.000 -0.027 0.000 0.826 56 A HN 0.498 nan 8.150 nan 0.000 0.447 57 L N -0.716 120.499 121.223 -0.013 0.000 2.093 57 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 57 L C 2.192 179.084 176.870 0.036 0.000 1.085 57 L CA 1.314 56.166 54.840 0.021 0.000 0.755 57 L CB -0.779 41.325 42.059 0.075 0.000 0.904 57 L HN 0.308 nan 8.230 nan 0.000 0.435 58 D N 0.613 121.028 120.400 0.024 0.000 2.092 58 D HA -0.193 4.445 4.640 -0.003 0.000 0.193 58 D C 2.245 178.558 176.300 0.022 0.000 0.994 58 D CA 1.487 55.502 54.000 0.026 0.000 0.828 58 D CB -0.196 40.612 40.800 0.015 0.000 0.963 58 D HN 0.291 nan 8.370 nan 0.000 0.450 59 I N 1.096 121.663 120.570 -0.005 0.000 2.361 59 I HA -0.243 3.926 4.170 -0.003 0.000 0.251 59 I C 2.398 178.537 176.117 0.037 0.000 1.133 59 I CA 0.907 62.200 61.300 -0.013 0.000 1.413 59 I CB -0.120 37.832 38.000 -0.080 0.000 1.073 59 I HN -0.076 nan 8.210 nan 0.000 0.424 60 A N 0.336 123.156 122.820 0.001 0.000 1.972 60 A HA -0.211 4.107 4.320 -0.003 0.000 0.219 60 A C 2.165 179.815 177.584 0.109 0.000 1.169 60 A CA 1.457 53.480 52.037 -0.023 0.000 0.635 60 A CB -0.505 18.283 19.000 -0.353 0.000 0.810 60 A HN 0.457 nan 8.150 nan 0.000 0.446 61 E N -0.007 120.267 120.200 0.123 0.000 2.049 61 E HA -0.236 4.113 4.350 -0.003 0.000 0.198 61 E C 1.228 177.894 176.600 0.110 0.000 1.007 61 E CA 1.526 58.004 56.400 0.131 0.000 0.809 61 E CB -0.244 29.511 29.700 0.092 0.000 0.749 61 E HN 0.595 nan 8.360 nan 0.000 0.450 62 D N -0.428 120.035 120.400 0.105 0.000 2.216 62 D HA -0.049 4.589 4.640 -0.003 0.000 0.208 62 D C 1.622 178.006 176.300 0.140 0.000 0.960 62 D CA 0.352 54.412 54.000 0.101 0.000 0.861 62 D CB -0.248 40.603 40.800 0.085 0.000 0.985 62 D HN 0.043 nan 8.370 nan 0.000 0.493 63 F N 1.698 121.639 119.950 -0.014 0.000 2.259 63 F HA -0.037 4.489 4.527 -0.003 0.000 0.298 63 F C 0.363 176.150 175.800 -0.022 0.000 1.088 63 F CA 0.900 58.881 58.000 -0.032 0.000 1.358 63 F CB 0.026 38.988 39.000 -0.062 0.000 1.040 63 F HN -0.138 nan 8.300 nan 0.000 0.505 64 E N 0.571 120.768 120.200 -0.004 0.000 2.230 64 E HA -0.199 4.149 4.350 -0.003 0.000 0.206 64 E C -2.295 174.206 176.600 -0.165 0.000 1.309 64 E CA 0.063 56.450 56.400 -0.022 0.000 0.697 64 E CB -1.695 27.983 29.700 -0.038 0.000 1.146 64 E HN 0.274 nan 8.360 nan 0.000 0.363 65 P HA -0.014 nan 4.420 nan 0.000 0.271 65 P C 0.240 177.509 177.300 -0.052 0.000 1.218 65 P CA 0.015 62.989 63.100 -0.210 0.000 0.780 65 P CB 0.732 32.345 31.700 -0.146 0.000 0.901 66 D N 1.238 121.589 120.400 -0.082 0.000 2.224 66 D HA 0.000 4.639 4.640 -0.003 0.000 0.205 66 D C 0.707 177.153 176.300 0.243 0.000 0.965 66 D CA 1.546 55.600 54.000 0.090 0.000 0.852 66 D CB 0.001 40.879 40.800 0.129 0.000 0.947 66 D HN 0.488 nan 8.370 nan 0.000 0.494 67 F N -1.258 118.722 119.950 0.049 0.000 2.713 67 F HA 0.546 5.072 4.527 -0.003 0.000 0.311 67 F C -1.638 174.123 175.800 -0.066 0.000 1.141 67 F CA -1.393 56.628 58.000 0.035 0.000 0.939 67 F CB 1.007 40.029 39.000 0.038 0.000 1.325 67 F HN -0.391 nan 8.300 nan 0.000 0.453 68 I N 2.312 122.984 120.570 0.171 0.000 2.509 68 I HA 0.622 4.790 4.170 -0.003 0.000 0.293 68 I C -1.175 174.990 176.117 0.079 0.000 1.020 68 I CA -1.341 59.945 61.300 -0.023 0.000 1.088 68 I CB 2.231 40.215 38.000 -0.026 0.000 1.267 68 I HN 0.507 nan 8.210 nan 0.000 0.430 69 V N 5.639 125.486 119.914 -0.113 0.000 2.495 69 V HA 0.318 4.436 4.120 -0.003 0.000 0.298 69 V C -1.115 175.034 176.094 0.092 0.000 1.031 69 V CA -0.779 61.521 62.300 -0.000 0.000 0.871 69 V CB 1.717 33.416 31.823 -0.206 0.000 0.988 69 V HN 0.526 nan 8.190 nan 0.000 0.432 70 Y N 3.081 123.430 120.300 0.081 0.000 2.335 70 Y HA 0.773 5.322 4.550 -0.003 0.000 0.338 70 Y C 0.287 176.259 175.900 0.120 0.000 0.977 70 Y CA -0.464 57.686 58.100 0.084 0.000 1.114 70 Y CB 1.772 40.274 38.460 0.070 0.000 1.182 70 Y HN 0.719 nan 8.280 nan 0.000 0.463 71 G N 2.764 111.252 108.800 -0.520 0.000 2.590 71 G HA2 0.651 4.610 3.960 -0.003 0.000 0.310 71 G HA3 0.651 4.610 3.960 -0.003 0.000 0.310 71 G C -0.809 173.854 174.900 -0.396 0.000 1.347 71 G CA -0.366 44.572 45.100 -0.271 0.000 0.963 71 G HN 1.206 nan 8.290 nan 0.000 0.494 72 G N 1.513 110.235 108.800 -0.131 0.000 2.324 72 G HA2 0.535 4.494 3.960 -0.003 0.000 0.293 72 G HA3 0.535 4.494 3.960 -0.003 0.000 0.293 72 G C -3.466 171.484 174.900 0.084 0.000 1.297 72 G CA -0.726 44.351 45.100 -0.038 0.000 0.853 72 G HN 0.584 nan 8.290 nan 0.000 0.535 73 P HA 0.216 nan 4.420 nan 0.000 0.272 73 P C 0.128 177.499 177.300 0.117 0.000 1.223 73 P CA 0.028 63.190 63.100 0.103 0.000 0.784 73 P CB 0.415 32.171 31.700 0.094 0.000 0.923 74 N N 2.310 121.065 118.700 0.092 0.000 2.620 74 N HA -0.162 4.577 4.740 -0.003 0.000 0.293 74 N C -1.644 173.910 175.510 0.073 0.000 1.178 74 N CA 0.060 53.150 53.050 0.066 0.000 0.750 74 N CB -0.669 37.843 38.487 0.041 0.000 0.949 74 N HN 0.250 nan 8.380 nan 0.000 0.555 75 P HA -0.096 nan 4.420 nan 0.000 0.222 75 P C 0.838 178.143 177.300 0.010 0.000 1.142 75 P CA 1.794 64.931 63.100 0.062 0.000 0.788 75 P CB 0.090 31.822 31.700 0.053 0.000 0.767 76 A N -1.248 121.570 122.820 -0.003 0.000 2.208 76 A HA 0.381 4.699 4.320 -0.003 0.000 0.209 76 A C 1.276 178.846 177.584 -0.023 0.000 1.161 76 A CA 0.364 52.388 52.037 -0.022 0.000 0.782 76 A CB -0.805 18.176 19.000 -0.033 0.000 0.816 76 A HN 0.229 nan 8.150 nan 0.000 0.477 77 A N 0.291 123.104 122.820 -0.010 0.000 2.346 77 A HA 0.515 4.833 4.320 -0.003 0.000 0.252 77 A C -1.073 176.503 177.584 -0.013 0.000 1.089 77 A CA -0.982 51.047 52.037 -0.013 0.000 0.797 77 A CB -0.006 18.997 19.000 0.005 0.000 1.047 77 A HN 0.144 nan 8.150 nan 0.000 0.494 78 P HA -0.126 nan 4.420 nan 0.000 0.214 78 P C 1.723 179.014 177.300 -0.015 0.000 1.163 78 P CA 2.072 65.163 63.100 -0.016 0.000 0.883 78 P CB -0.057 31.637 31.700 -0.011 0.000 0.788 79 G N 0.572 109.373 108.800 0.003 0.000 2.545 79 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.217 79 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.217 79 G C -0.782 174.095 174.900 -0.038 0.000 1.218 79 G CA 1.355 46.460 45.100 0.008 0.000 0.787 79 G HN 0.266 nan 8.290 nan 0.000 0.571 80 P HA 0.002 nan 4.420 nan 0.000 0.220 80 P C 2.137 179.336 177.300 -0.168 0.000 1.148 80 P CA 1.442 64.463 63.100 -0.131 0.000 0.803 80 P CB -0.007 31.723 31.700 0.051 0.000 0.782 81 S N -0.282 115.367 115.700 -0.087 0.000 2.368 81 S HA -0.160 4.308 4.470 -0.003 0.000 0.224 81 S C 1.902 176.449 174.600 -0.087 0.000 1.029 81 S CA 1.390 59.545 58.200 -0.075 0.000 0.988 81 S CB -0.591 62.582 63.200 -0.045 0.000 0.838 81 S HN 0.126 nan 8.310 nan 0.000 0.462 82 K N 2.109 122.458 120.400 -0.085 0.000 2.063 82 K HA 0.004 4.323 4.320 -0.003 0.000 0.208 82 K C 1.989 178.521 176.600 -0.114 0.000 1.048 82 K CA 1.370 57.612 56.287 -0.076 0.000 0.928 82 K CB -0.599 31.869 32.500 -0.053 0.000 0.713 82 K HN 0.265 nan 8.250 nan 0.000 0.442 83 A N 0.779 123.469 122.820 -0.216 0.000 1.873 83 A HA -0.138 4.180 4.320 -0.003 0.000 0.215 83 A C 2.094 179.548 177.584 -0.217 0.000 1.186 83 A CA 1.574 53.426 52.037 -0.308 0.000 0.616 83 A CB -0.482 18.034 19.000 -0.807 0.000 0.823 83 A HN 0.327 nan 8.150 nan 0.000 0.442 84 R N -0.511 119.867 120.500 -0.204 0.000 2.083 84 R HA -0.195 4.143 4.340 -0.003 0.000 0.237 84 R C 2.341 178.614 176.300 -0.045 0.000 1.137 84 R CA 1.660 57.705 56.100 -0.092 0.000 0.951 84 R CB -0.395 29.867 30.300 -0.064 0.000 0.851 84 R HN 0.819 nan 8.270 nan 0.000 0.434 85 E N 0.916 121.087 120.200 -0.049 0.000 2.051 85 E HA -0.211 4.138 4.350 -0.003 0.000 0.192 85 E C 2.032 178.624 176.600 -0.013 0.000 0.991 85 E CA 1.305 57.690 56.400 -0.025 0.000 0.799 85 E CB 0.003 29.687 29.700 -0.026 0.000 0.748 85 E HN 0.273 nan 8.360 nan 0.000 0.449 86 M N 0.348 119.936 119.600 -0.022 0.000 2.117 86 M HA -0.157 4.322 4.480 -0.003 0.000 0.262 86 M C 2.387 178.702 176.300 0.024 0.000 1.065 86 M CA 1.289 56.589 55.300 0.000 0.000 1.114 86 M CB -0.162 32.435 32.600 -0.005 0.000 1.361 86 M HN 0.186 nan 8.290 nan 0.000 0.408 87 L N -0.438 120.796 121.223 0.019 0.000 2.109 87 L HA -0.067 4.271 4.340 -0.003 0.000 0.207 87 L C 2.868 179.776 176.870 0.063 0.000 1.086 87 L CA 0.788 55.664 54.840 0.059 0.000 0.760 87 L CB -0.824 41.270 42.059 0.059 0.000 0.910 87 L HN 0.275 nan 8.230 nan 0.000 0.437 88 A N -0.059 122.784 122.820 0.038 0.000 1.908 88 A HA -0.240 4.079 4.320 -0.003 0.000 0.218 88 A C 1.858 179.459 177.584 0.029 0.000 1.181 88 A CA 2.089 54.147 52.037 0.035 0.000 0.627 88 A CB -0.471 18.543 19.000 0.023 0.000 0.818 88 A HN 0.330 nan 8.150 nan 0.000 0.445 89 D N -0.155 120.259 120.400 0.024 0.000 2.317 89 D HA 0.020 4.658 4.640 -0.003 0.000 0.211 89 D C 1.410 177.721 176.300 0.019 0.000 0.966 89 D CA 0.892 54.902 54.000 0.017 0.000 0.876 89 D CB -0.151 40.657 40.800 0.012 0.000 0.927 89 D HN 0.527 nan 8.370 nan 0.000 0.519 90 S N 0.360 116.087 115.700 0.044 0.000 2.634 90 S HA 0.047 4.516 4.470 -0.003 0.000 0.261 90 S C 1.259 175.848 174.600 -0.018 0.000 1.271 90 S CA -0.470 57.761 58.200 0.052 0.000 0.985 90 S CB 1.210 64.512 63.200 0.171 0.000 0.968 90 S HN 0.231 nan 8.310 nan 0.000 0.568 91 E N -0.614 119.489 120.200 -0.162 0.000 2.481 91 E HA 0.020 4.368 4.350 -0.003 0.000 0.195 91 E C -0.710 175.698 176.600 -0.319 0.000 1.047 91 E CA 0.206 56.427 56.400 -0.298 0.000 0.867 91 E CB -0.367 29.067 29.700 -0.444 0.000 0.858 91 E HN 0.711 nan 8.360 nan 0.000 0.513 92 Y N 1.808 122.131 120.300 0.038 0.000 2.320 92 Y HA 0.339 4.887 4.550 -0.003 0.000 0.334 92 Y C -2.081 173.861 175.900 0.070 0.000 1.055 92 Y CA -3.348 54.784 58.100 0.054 0.000 1.143 92 Y CB 0.590 39.083 38.460 0.055 0.000 1.193 92 Y HN -0.084 nan 8.280 nan 0.000 0.477 93 P HA 0.219 nan 4.420 nan 0.000 0.265 93 P C -0.954 176.476 177.300 0.217 0.000 1.193 93 P CA 0.123 63.327 63.100 0.174 0.000 0.765 93 P CB 0.701 32.496 31.700 0.158 0.000 0.823 94 A N 2.542 125.456 122.820 0.157 0.000 2.498 94 A HA 0.686 5.005 4.320 -0.003 0.000 0.298 94 A C -1.261 176.404 177.584 0.135 0.000 1.075 94 A CA -0.591 51.548 52.037 0.170 0.000 0.714 94 A CB 1.468 20.560 19.000 0.153 0.000 1.299 94 A HN 0.302 nan 8.150 nan 0.000 0.407 95 V N 2.943 122.961 119.914 0.172 0.000 2.588 95 V HA 0.410 4.529 4.120 -0.003 0.000 0.304 95 V C -0.784 175.452 176.094 0.235 0.000 1.042 95 V CA -0.525 61.875 62.300 0.167 0.000 0.877 95 V CB 1.654 33.587 31.823 0.183 0.000 0.996 95 V HN 0.703 nan 8.190 nan 0.000 0.425 96 I N 5.663 126.376 120.570 0.238 0.000 2.312 96 I HA 0.390 4.559 4.170 -0.003 0.000 0.290 96 I C -0.293 175.989 176.117 0.275 0.000 1.008 96 I CA -0.534 60.938 61.300 0.286 0.000 1.226 96 I CB 1.394 39.546 38.000 0.254 0.000 1.371 96 I HN 0.318 nan 8.210 nan 0.000 0.468 97 I N 5.838 126.570 120.570 0.270 0.000 2.315 97 I HA 0.587 4.756 4.170 -0.003 0.000 0.291 97 I C 0.774 177.003 176.117 0.186 0.000 1.006 97 I CA 0.077 61.514 61.300 0.228 0.000 1.265 97 I CB 0.733 38.869 38.000 0.226 0.000 1.387 97 I HN 0.706 nan 8.210 nan 0.000 0.475 98 G N 5.673 114.573 108.800 0.165 0.000 2.911 98 G HA2 0.684 4.642 3.960 -0.003 0.000 0.299 98 G HA3 0.684 4.642 3.960 -0.003 0.000 0.299 98 G C -1.430 173.537 174.900 0.112 0.000 1.283 98 G CA -0.399 44.782 45.100 0.134 0.000 0.805 98 G HN 0.489 nan 8.290 nan 0.000 0.548 99 D N -1.766 118.688 120.400 0.090 0.000 2.689 99 D HA 0.610 5.249 4.640 -0.003 0.000 0.255 99 D C 1.437 177.769 176.300 0.054 0.000 1.113 99 D CA 0.119 54.166 54.000 0.079 0.000 1.115 99 D CB 0.872 41.723 40.800 0.085 0.000 1.334 99 D HN 0.632 nan 8.370 nan 0.000 0.621 100 A N -0.512 122.337 122.820 0.049 0.000 1.908 100 A HA -0.045 4.273 4.320 -0.003 0.000 0.218 100 A C -0.547 177.045 177.584 0.014 0.000 1.181 100 A CA 1.791 53.846 52.037 0.030 0.000 0.627 100 A CB -1.919 17.101 19.000 0.033 0.000 0.818 100 A HN 0.552 nan 8.150 nan 0.000 0.445 101 P HA -0.109 nan 4.420 nan 0.000 0.220 101 P C 1.526 178.818 177.300 -0.013 0.000 1.144 101 P CA 1.572 64.673 63.100 0.003 0.000 0.800 101 P CB -0.396 31.310 31.700 0.010 0.000 0.772 102 G N -0.419 108.375 108.800 -0.009 0.000 2.470 102 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.220 102 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.220 102 G C 1.392 176.238 174.900 -0.090 0.000 1.121 102 G CA 0.218 45.296 45.100 -0.037 0.000 0.766 102 G HN 0.259 nan 8.290 nan 0.000 0.553 103 L N -0.351 120.828 121.223 -0.074 0.000 2.189 103 L HA -0.124 4.215 4.340 -0.003 0.000 0.214 103 L C 2.862 179.680 176.870 -0.086 0.000 1.097 103 L CA 1.226 56.011 54.840 -0.092 0.000 0.764 103 L CB -0.230 41.799 42.059 -0.051 0.000 0.900 103 L HN 0.196 nan 8.230 nan 0.000 0.436 104 K N -0.376 119.986 120.400 -0.064 0.000 2.209 104 K HA -0.121 4.197 4.320 -0.003 0.000 0.204 104 K C 1.410 177.973 176.600 -0.062 0.000 1.048 104 K CA 1.409 57.663 56.287 -0.054 0.000 0.940 104 K CB 0.038 32.512 32.500 -0.044 0.000 0.729 104 K HN 0.358 nan 8.250 nan 0.000 0.451 105 V N -2.395 117.471 119.914 -0.081 0.000 3.121 105 V HA 0.204 4.322 4.120 -0.003 0.000 0.344 105 V C 1.401 177.419 176.094 -0.128 0.000 1.390 105 V CA -0.346 61.906 62.300 -0.081 0.000 1.177 105 V CB 0.296 32.083 31.823 -0.061 0.000 1.163 105 V HN 0.046 nan 8.190 nan 0.000 0.484 106 K N 1.279 121.568 120.400 -0.185 0.000 2.020 106 K HA -0.230 4.089 4.320 -0.003 0.000 0.212 106 K C 1.699 178.209 176.600 -0.150 0.000 1.050 106 K CA 2.613 58.715 56.287 -0.308 0.000 0.929 106 K CB -0.113 32.212 32.500 -0.292 0.000 0.714 106 K HN 0.523 nan 8.250 nan 0.000 0.443 107 D N 0.239 120.598 120.400 -0.069 0.000 2.117 107 D HA -0.181 4.458 4.640 -0.003 0.000 0.197 107 D C 1.784 178.083 176.300 -0.001 0.000 0.987 107 D CA 1.089 55.082 54.000 -0.012 0.000 0.829 107 D CB -0.208 40.586 40.800 -0.010 0.000 0.961 107 D HN 0.418 nan 8.370 nan 0.000 0.460 108 E N 0.066 120.255 120.200 -0.019 0.000 2.070 108 E HA -0.198 4.151 4.350 -0.003 0.000 0.197 108 E C 2.103 178.710 176.600 0.011 0.000 1.004 108 E CA 1.003 57.398 56.400 -0.008 0.000 0.805 108 E CB -0.045 29.643 29.700 -0.021 0.000 0.744 108 E HN 0.215 nan 8.360 nan 0.000 0.451 109 M N 0.151 119.757 119.600 0.009 0.000 2.159 109 M HA -0.163 4.316 4.480 -0.003 0.000 0.263 109 M C 2.032 178.406 176.300 0.124 0.000 1.063 109 M CA 1.450 56.792 55.300 0.069 0.000 1.110 109 M CB -0.119 32.534 32.600 0.087 0.000 1.374 109 M HN 0.123 nan 8.290 nan 0.000 0.411 110 E N -0.084 120.200 120.200 0.140 0.000 2.106 110 E HA -0.218 4.131 4.350 -0.003 0.000 0.192 110 E C 1.834 178.475 176.600 0.068 0.000 0.984 110 E CA 0.975 57.453 56.400 0.131 0.000 0.806 110 E CB -0.135 29.647 29.700 0.137 0.000 0.750 110 E HN 0.545 nan 8.360 nan 0.000 0.458 111 E N 1.138 121.367 120.200 0.049 0.000 2.150 111 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 111 E C 1.848 178.464 176.600 0.027 0.000 0.985 111 E CA 0.827 57.245 56.400 0.030 0.000 0.814 111 E CB 0.146 29.857 29.700 0.019 0.000 0.752 111 E HN 0.229 nan 8.360 nan 0.000 0.466 112 Q N -0.992 118.829 119.800 0.034 0.000 2.435 112 Q HA 0.029 4.367 4.340 -0.003 0.000 0.207 112 Q C 0.912 176.934 176.000 0.036 0.000 0.956 112 Q CA 0.524 56.346 55.803 0.030 0.000 0.917 112 Q CB 0.503 29.260 28.738 0.031 0.000 0.997 112 Q HN 0.480 nan 8.270 nan 0.000 0.497 113 G N 0.745 109.570 108.800 0.042 0.000 2.147 113 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.244 113 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.244 113 G C -0.203 174.723 174.900 0.043 0.000 1.005 113 G CA -0.100 45.021 45.100 0.035 0.000 0.713 113 G HN 0.206 nan 8.290 nan 0.000 0.515 114 L N 0.262 121.526 121.223 0.068 0.000 2.334 114 L HA 0.737 5.076 4.340 -0.003 0.000 0.275 114 L C 1.286 178.202 176.870 0.076 0.000 1.036 114 L CA -0.487 54.403 54.840 0.083 0.000 0.807 114 L CB 1.533 43.660 42.059 0.112 0.000 1.231 114 L HN 0.191 nan 8.230 nan 0.000 0.438 115 G N 0.580 109.392 108.800 0.019 0.000 2.528 115 G HA2 0.524 4.482 3.960 -0.003 0.000 0.289 115 G HA3 0.524 4.482 3.960 -0.003 0.000 0.289 115 G C -1.428 173.480 174.900 0.014 0.000 1.192 115 G CA -0.155 44.880 45.100 -0.108 0.000 0.921 115 G HN 0.635 nan 8.290 nan 0.000 0.512 116 Y N -2.298 117.994 120.300 -0.012 0.000 2.609 116 Y HA 0.721 5.269 4.550 -0.003 0.000 0.336 116 Y C -1.048 174.840 175.900 -0.020 0.000 1.129 116 Y CA -1.659 56.448 58.100 0.011 0.000 1.040 116 Y CB 1.519 39.995 38.460 0.028 0.000 1.310 116 Y HN 0.401 nan 8.280 nan 0.000 0.460 117 I N 3.889 124.592 120.570 0.220 0.000 2.497 117 I HA 0.348 4.516 4.170 -0.003 0.000 0.284 117 I C -1.345 174.888 176.117 0.193 0.000 1.060 117 I CA -0.610 60.779 61.300 0.148 0.000 1.071 117 I CB 1.793 39.811 38.000 0.030 0.000 1.216 117 I HN 0.522 nan 8.210 nan 0.000 0.442 118 L N 6.884 128.222 121.223 0.193 0.000 2.305 118 L HA 0.539 4.877 4.340 -0.003 0.000 0.284 118 L C -0.524 176.408 176.870 0.103 0.000 1.013 118 L CA -0.922 53.995 54.840 0.128 0.000 0.819 118 L CB 1.970 44.073 42.059 0.074 0.000 1.227 118 L HN 0.270 nan 8.230 nan 0.000 0.417 119 V N 4.053 124.027 119.914 0.100 0.000 2.277 119 V HA 0.181 4.299 4.120 -0.003 0.000 0.269 119 V C 0.950 177.086 176.094 0.070 0.000 1.036 119 V CA -0.582 61.771 62.300 0.089 0.000 0.821 119 V CB 0.871 32.763 31.823 0.113 0.000 1.052 119 V HN 0.735 nan 8.190 nan 0.000 0.462 120 K N 4.089 124.522 120.400 0.055 0.000 2.097 120 K HA -0.080 4.238 4.320 -0.003 0.000 0.206 120 K C -0.792 175.834 176.600 0.044 0.000 1.049 120 K CA 1.365 57.680 56.287 0.046 0.000 0.933 120 K CB -0.633 31.888 32.500 0.036 0.000 0.717 120 K HN 0.520 nan 8.250 nan 0.000 0.442 121 P HA -0.067 nan 4.420 nan 0.000 0.242 121 P C -0.369 176.949 177.300 0.031 0.000 1.197 121 P CA 0.712 63.825 63.100 0.020 0.000 0.765 121 P CB 0.041 31.737 31.700 -0.007 0.000 0.936 122 D N 0.822 121.255 120.400 0.056 0.000 2.608 122 D HA 0.236 4.875 4.640 -0.003 0.000 0.224 122 D C -0.130 176.238 176.300 0.113 0.000 1.123 122 D CA -0.152 53.898 54.000 0.084 0.000 1.030 122 D CB -0.386 40.477 40.800 0.106 0.000 1.093 122 D HN -0.000 nan 8.370 nan 0.000 0.497 123 A N 3.295 126.195 122.820 0.134 0.000 2.354 123 A HA 0.335 4.654 4.320 -0.003 0.000 0.269 123 A C 0.613 178.314 177.584 0.194 0.000 1.109 123 A CA -0.592 51.539 52.037 0.157 0.000 0.800 123 A CB 0.551 19.647 19.000 0.160 0.000 1.045 123 A HN 0.616 nan 8.150 nan 0.000 0.489 124 M N 2.612 122.286 119.600 0.124 0.000 2.248 124 M HA 0.239 4.718 4.480 -0.003 0.000 0.345 124 M C -0.324 175.952 176.300 -0.040 0.000 1.243 124 M CA -0.370 54.968 55.300 0.063 0.000 1.090 124 M CB 0.035 32.688 32.600 0.088 0.000 1.683 124 M HN 0.656 nan 8.290 nan 0.000 0.450 125 L N 4.016 125.086 121.223 -0.256 0.000 2.488 125 L HA 0.725 5.063 4.340 -0.003 0.000 0.249 125 L C 0.503 177.318 176.870 -0.091 0.000 1.151 125 L CA -0.536 53.984 54.840 -0.533 0.000 0.806 125 L CB -0.539 40.878 42.059 -1.070 0.000 1.261 125 L HN 0.679 nan 8.230 nan 0.000 0.484 126 G N -0.370 108.550 108.800 0.201 0.000 3.161 126 G HA2 0.506 4.464 3.960 -0.003 0.000 0.293 126 G HA3 0.506 4.464 3.960 -0.003 0.000 0.293 126 G C 0.089 175.017 174.900 0.046 0.000 0.893 126 G CA 0.014 45.164 45.100 0.084 0.000 1.756 126 G HN 0.999 nan 8.290 nan 0.000 0.549 127 A N 3.619 126.403 122.820 -0.061 0.000 3.091 127 A HA 0.488 4.807 4.320 -0.003 0.000 0.264 127 A C 0.643 178.162 177.584 -0.108 0.000 1.673 127 A CA -0.420 51.575 52.037 -0.071 0.000 1.362 127 A CB -0.038 18.906 19.000 -0.093 0.000 1.137 127 A HN 0.409 nan 8.150 nan 0.000 0.617 128 R N 0.435 120.912 120.500 -0.037 0.000 2.514 128 R HA 0.308 4.647 4.340 -0.003 0.000 0.301 128 R C 1.067 177.393 176.300 0.043 0.000 0.962 128 R CA -0.696 55.379 56.100 -0.041 0.000 0.882 128 R CB 1.191 31.488 30.300 -0.004 0.000 1.143 128 R HN 0.771 nan 8.270 nan 0.000 0.452 129 R N 1.650 122.165 120.500 0.025 0.000 2.105 129 R HA -0.187 4.152 4.340 -0.003 0.000 0.239 129 R C 0.479 176.813 176.300 0.058 0.000 1.135 129 R CA 1.997 58.115 56.100 0.029 0.000 0.967 129 R CB 0.244 30.558 30.300 0.022 0.000 0.861 129 R HN 0.535 nan 8.270 nan 0.000 0.442 130 E N -1.028 119.240 120.200 0.114 0.000 2.401 130 E HA -0.160 4.189 4.350 -0.003 0.000 0.199 130 E C 0.947 177.638 176.600 0.153 0.000 1.023 130 E CA 1.160 57.630 56.400 0.118 0.000 0.859 130 E CB -0.046 29.736 29.700 0.137 0.000 0.780 130 E HN 0.421 nan 8.360 nan 0.000 0.523 131 F N -0.889 119.047 119.950 -0.023 0.000 2.496 131 F HA 0.276 4.804 4.527 0.001 0.000 0.274 131 F C 0.026 175.776 175.800 -0.083 0.000 0.924 131 F CA -0.494 57.467 58.000 -0.065 0.000 1.147 131 F CB 0.415 39.355 39.000 -0.101 0.000 0.969 131 F HN -0.101 nan 8.300 nan 0.000 0.749 132 L N 3.522 124.644 121.223 -0.169 0.000 2.312 132 L HA 0.278 4.616 4.340 -0.003 0.000 0.287 132 L C -0.364 176.405 176.870 -0.169 0.000 1.091 132 L CA -0.240 54.438 54.840 -0.271 0.000 0.846 132 L CB -0.592 41.411 42.059 -0.093 0.000 1.219 132 L HN 0.336 nan 8.230 nan 0.000 0.439 133 D N 4.142 124.423 120.400 -0.198 0.000 2.569 133 D HA 0.433 5.072 4.640 -0.003 0.000 0.266 133 D C -2.268 173.980 176.300 -0.086 0.000 1.164 133 D CA -2.023 51.911 54.000 -0.110 0.000 1.071 133 D CB 0.388 41.130 40.800 -0.095 0.000 1.183 133 D HN 0.133 nan 8.370 nan 0.000 0.613 134 P HA -0.069 nan 4.420 nan 0.000 0.217 134 P C 1.709 178.994 177.300 -0.025 0.000 1.150 134 P CA 0.788 63.870 63.100 -0.030 0.000 0.832 134 P CB 0.210 31.898 31.700 -0.020 0.000 0.787 135 V N 0.155 120.048 119.914 -0.036 0.000 2.295 135 V HA -0.243 3.875 4.120 -0.003 0.000 0.246 135 V C 2.560 178.638 176.094 -0.026 0.000 1.049 135 V CA 2.138 64.422 62.300 -0.026 0.000 1.024 135 V CB -1.095 30.709 31.823 -0.031 0.000 0.648 135 V HN 0.131 nan 8.190 nan 0.000 0.447 136 E N -0.124 120.025 120.200 -0.084 0.000 2.077 136 E HA -0.242 4.106 4.350 -0.003 0.000 0.193 136 E C 2.131 178.756 176.600 0.041 0.000 0.989 136 E CA 1.495 57.834 56.400 -0.100 0.000 0.800 136 E CB -0.419 29.044 29.700 -0.395 0.000 0.746 136 E HN 0.371 nan 8.360 nan 0.000 0.452 137 M N 0.293 119.901 119.600 0.014 0.000 2.082 137 M HA -0.161 4.317 4.480 -0.003 0.000 0.258 137 M C 2.056 178.428 176.300 0.120 0.000 1.069 137 M CA 2.253 57.597 55.300 0.073 0.000 1.102 137 M CB -0.882 31.731 32.600 0.022 0.000 1.336 137 M HN 0.224 nan 8.290 nan 0.000 0.404 138 A N 0.063 122.928 122.820 0.074 0.000 1.929 138 A HA -0.079 4.240 4.320 -0.003 0.000 0.216 138 A C 2.141 179.774 177.584 0.081 0.000 1.176 138 A CA 1.230 53.309 52.037 0.070 0.000 0.628 138 A CB -0.780 18.243 19.000 0.037 0.000 0.816 138 A HN 0.586 nan 8.150 nan 0.000 0.444 139 I N -1.818 118.804 120.570 0.086 0.000 2.286 139 I HA -0.271 3.897 4.170 -0.003 0.000 0.248 139 I C 2.445 178.621 176.117 0.099 0.000 1.115 139 I CA 1.725 63.075 61.300 0.083 0.000 1.392 139 I CB -0.351 37.703 38.000 0.089 0.000 1.065 139 I HN 0.570 nan 8.210 nan 0.000 0.418 140 Y N 1.812 122.125 120.300 0.021 0.000 2.181 140 Y HA -0.239 4.308 4.550 -0.004 0.000 0.288 140 Y C 2.408 178.281 175.900 -0.046 0.000 1.146 140 Y CA 1.660 59.719 58.100 -0.067 0.000 1.164 140 Y CB -0.267 38.098 38.460 -0.159 0.000 0.982 140 Y HN 0.155 nan 8.280 nan 0.000 0.515 141 N N 0.319 119.111 118.700 0.154 0.000 2.244 141 N HA -0.156 4.583 4.740 -0.003 0.000 0.183 141 N C 1.910 177.417 175.510 -0.005 0.000 1.016 141 N CA 1.120 54.221 53.050 0.085 0.000 0.866 141 N CB -0.284 38.281 38.487 0.131 0.000 0.980 141 N HN 0.525 nan 8.380 nan 0.000 0.430 142 A N 1.441 124.259 122.820 -0.003 0.000 1.877 142 A HA -0.145 4.173 4.320 -0.003 0.000 0.216 142 A C 1.861 179.410 177.584 -0.058 0.000 1.186 142 A CA 1.432 53.462 52.037 -0.010 0.000 0.620 142 A CB -0.366 18.636 19.000 0.004 0.000 0.822 142 A HN 0.117 nan 8.150 nan 0.000 0.443 143 D N -0.435 119.896 120.400 -0.116 0.000 2.097 143 D HA -0.135 4.503 4.640 -0.003 0.000 0.195 143 D C 1.875 178.047 176.300 -0.214 0.000 0.989 143 D CA 1.434 55.337 54.000 -0.162 0.000 0.827 143 D CB -0.397 40.279 40.800 -0.208 0.000 0.966 143 D HN 0.349 nan 8.370 nan 0.000 0.456 144 L N 0.345 121.380 121.223 -0.313 0.000 2.056 144 L HA -0.053 4.286 4.340 -0.003 0.000 0.207 144 L C 2.260 179.038 176.870 -0.153 0.000 1.078 144 L CA 1.414 56.090 54.840 -0.275 0.000 0.749 144 L CB -0.469 41.403 42.059 -0.312 0.000 0.901 144 L HN -0.014 nan 8.230 nan 0.000 0.433 145 M N -0.840 118.720 119.600 -0.067 0.000 2.117 145 M HA -0.257 4.222 4.480 -0.003 0.000 0.262 145 M C 2.263 178.533 176.300 -0.050 0.000 1.065 145 M CA 2.031 57.346 55.300 0.024 0.000 1.114 145 M CB -0.146 32.521 32.600 0.111 0.000 1.361 145 M HN 0.220 nan 8.290 nan 0.000 0.408 146 K N 0.090 120.459 120.400 -0.051 0.000 2.032 146 K HA -0.106 4.212 4.320 -0.003 0.000 0.209 146 K C 1.454 177.996 176.600 -0.097 0.000 1.048 146 K CA 1.978 58.236 56.287 -0.049 0.000 0.927 146 K CB -0.909 31.568 32.500 -0.039 0.000 0.712 146 K HN 0.326 nan 8.250 nan 0.000 0.441 147 V N 1.104 120.937 119.914 -0.134 0.000 2.255 147 V HA -0.248 3.871 4.120 -0.003 0.000 0.247 147 V C 2.368 178.328 176.094 -0.223 0.000 1.051 147 V CA 2.038 64.251 62.300 -0.145 0.000 1.018 147 V CB -0.446 31.289 31.823 -0.146 0.000 0.641 147 V HN 0.300 nan 8.190 nan 0.000 0.445 148 L N -0.299 120.691 121.223 -0.388 0.000 2.141 148 L HA -0.115 4.223 4.340 -0.003 0.000 0.209 148 L C 2.613 178.950 176.870 -0.888 0.000 1.094 148 L CA 1.307 55.718 54.840 -0.715 0.000 0.763 148 L CB -0.726 40.665 42.059 -1.113 0.000 0.908 148 L HN 0.376 nan 8.230 nan 0.000 0.437 149 A N 0.053 122.504 122.820 -0.614 0.000 1.855 149 A HA 0.002 4.320 4.320 -0.003 0.000 0.213 149 A C 2.443 180.002 177.584 -0.041 0.000 1.195 149 A CA 1.340 53.279 52.037 -0.164 0.000 0.610 149 A CB -0.626 18.433 19.000 0.099 0.000 0.837 149 A HN 0.328 nan 8.150 nan 0.000 0.444 150 A N -0.393 122.415 122.820 -0.021 0.000 2.119 150 A HA 0.055 4.373 4.320 -0.003 0.000 0.216 150 A C 2.178 179.860 177.584 0.164 0.000 1.152 150 A CA 1.955 54.032 52.037 0.067 0.000 0.708 150 A CB -1.013 18.025 19.000 0.062 0.000 0.805 150 A HN 0.689 nan 8.150 nan 0.000 0.460 151 T N -4.616 109.998 114.554 0.100 0.000 3.088 151 T HA 0.368 4.716 4.350 -0.003 0.000 0.259 151 T C 1.454 176.275 174.700 0.202 0.000 1.122 151 T CA 1.186 63.418 62.100 0.220 0.000 1.095 151 T CB 0.082 68.992 68.868 0.071 0.000 0.930 151 T HN 1.549 nan 8.240 nan 0.000 0.508 152 G N 0.190 109.013 108.800 0.039 0.000 2.176 152 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.232 152 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.232 152 G C 0.868 175.771 174.900 0.005 0.000 0.986 152 G CA 0.124 45.209 45.100 -0.025 0.000 0.643 152 G HN 0.465 nan 8.290 nan 0.000 0.522 153 V N 0.515 120.412 119.914 -0.028 0.000 2.343 153 V HA -0.078 4.040 4.120 -0.003 0.000 0.247 153 V C 2.386 178.559 176.094 0.131 0.000 1.051 153 V CA 2.399 64.697 62.300 -0.004 0.000 1.036 153 V CB -0.695 31.076 31.823 -0.086 0.000 0.654 153 V HN 0.513 nan 8.190 nan 0.000 0.451 154 F N -0.252 119.721 119.950 0.038 0.000 2.269 154 F HA -0.175 4.351 4.527 -0.001 0.000 0.301 154 F C 2.681 178.508 175.800 0.046 0.000 1.082 154 F CA 1.175 59.204 58.000 0.048 0.000 1.360 154 F CB -0.105 38.921 39.000 0.043 0.000 1.041 154 F HN 0.043 nan 8.300 nan 0.000 0.512 155 R N 0.439 121.061 120.500 0.204 0.000 2.090 155 R HA -0.108 4.231 4.340 -0.003 0.000 0.228 155 R C 2.036 178.389 176.300 0.089 0.000 1.110 155 R CA 1.022 57.186 56.100 0.108 0.000 0.973 155 R CB -0.291 30.025 30.300 0.027 0.000 0.869 155 R HN 0.083 nan 8.270 nan 0.000 0.440 156 V N 0.204 120.168 119.914 0.083 0.000 2.287 156 V HA -0.245 3.874 4.120 -0.003 0.000 0.248 156 V C 2.327 178.456 176.094 0.058 0.000 1.053 156 V CA 1.748 64.080 62.300 0.053 0.000 1.027 156 V CB -0.367 31.482 31.823 0.043 0.000 0.646 156 V HN 0.176 nan 8.190 nan 0.000 0.447 157 V N -0.053 119.934 119.914 0.121 0.000 2.295 157 V HA -0.357 3.761 4.120 -0.003 0.000 0.246 157 V C 2.482 178.680 176.094 0.174 0.000 1.049 157 V CA 2.449 64.827 62.300 0.129 0.000 1.024 157 V CB -0.789 31.182 31.823 0.247 0.000 0.648 157 V HN 0.660 nan 8.190 nan 0.000 0.447 158 Q N 0.161 120.078 119.800 0.195 0.000 2.077 158 Q HA -0.307 4.031 4.340 -0.003 0.000 0.206 158 Q C 2.243 178.356 176.000 0.189 0.000 0.989 158 Q CA 2.416 58.351 55.803 0.220 0.000 0.853 158 Q CB -0.176 28.665 28.738 0.172 0.000 0.907 158 Q HN 0.738 nan 8.270 nan 0.000 0.418 159 E N -0.067 120.194 120.200 0.102 0.000 2.085 159 E HA -0.213 4.136 4.350 -0.003 0.000 0.194 159 E C 1.922 178.536 176.600 0.024 0.000 0.994 159 E CA 1.123 57.559 56.400 0.060 0.000 0.801 159 E CB -0.165 29.547 29.700 0.019 0.000 0.743 159 E HN 0.522 nan 8.360 nan 0.000 0.453 160 A N 0.387 123.176 122.820 -0.051 0.000 1.877 160 A HA -0.161 4.157 4.320 -0.003 0.000 0.216 160 A C 1.922 179.381 177.584 -0.208 0.000 1.186 160 A CA 1.165 53.086 52.037 -0.193 0.000 0.620 160 A CB -0.773 18.020 19.000 -0.345 0.000 0.822 160 A HN 0.224 nan 8.150 nan 0.000 0.443 161 F N 0.122 120.090 119.950 0.030 0.000 2.206 161 F HA -0.132 4.394 4.527 -0.003 0.000 0.298 161 F C 2.129 177.982 175.800 0.089 0.000 1.090 161 F CA 1.111 59.137 58.000 0.043 0.000 1.323 161 F CB -0.085 38.997 39.000 0.137 0.000 1.028 161 F HN 0.176 nan 8.300 nan 0.000 0.492 162 D N 0.334 120.907 120.400 0.288 0.000 2.144 162 D HA -0.151 4.487 4.640 -0.003 0.000 0.199 162 D C 1.996 178.386 176.300 0.149 0.000 0.984 162 D CA 1.167 55.312 54.000 0.241 0.000 0.834 162 D CB -0.290 40.662 40.800 0.252 0.000 0.955 162 D HN 0.372 nan 8.370 nan 0.000 0.465 163 E N -0.037 120.211 120.200 0.080 0.000 2.077 163 E HA -0.152 4.197 4.350 -0.003 0.000 0.193 163 E C 1.989 178.597 176.600 0.013 0.000 0.989 163 E CA 0.350 56.767 56.400 0.028 0.000 0.800 163 E CB -0.020 29.669 29.700 -0.018 0.000 0.746 163 E HN 0.092 nan 8.360 nan 0.000 0.452 164 L N 0.815 122.027 121.223 -0.018 0.000 2.093 164 L HA -0.095 4.243 4.340 -0.003 0.000 0.208 164 L C 1.943 178.837 176.870 0.040 0.000 1.085 164 L CA 1.412 56.198 54.840 -0.089 0.000 0.755 164 L CB -0.157 41.721 42.059 -0.301 0.000 0.904 164 L HN 0.132 nan 8.230 nan 0.000 0.435 165 I N -0.563 120.116 120.570 0.181 0.000 2.286 165 I HA -0.231 3.938 4.170 -0.003 0.000 0.248 165 I C 2.287 178.511 176.117 0.179 0.000 1.115 165 I CA 0.865 62.341 61.300 0.293 0.000 1.392 165 I CB -0.333 37.865 38.000 0.331 0.000 1.065 165 I HN 0.281 nan 8.210 nan 0.000 0.418 166 E N 0.888 121.162 120.200 0.123 0.000 2.110 166 E HA -0.178 4.171 4.350 -0.003 0.000 0.193 166 E C 2.105 178.745 176.600 0.067 0.000 0.988 166 E CA 0.941 57.392 56.400 0.084 0.000 0.804 166 E CB -0.177 29.562 29.700 0.065 0.000 0.745 166 E HN 0.385 nan 8.360 nan 0.000 0.458 167 K N 0.634 121.068 120.400 0.058 0.000 2.057 167 K HA 0.017 4.335 4.320 -0.003 0.000 0.206 167 K C 2.077 178.718 176.600 0.068 0.000 1.050 167 K CA 1.017 57.330 56.287 0.043 0.000 0.935 167 K CB -0.498 32.010 32.500 0.013 0.000 0.715 167 K HN 0.085 nan 8.250 nan 0.000 0.439 168 A N 1.890 124.780 122.820 0.117 0.000 1.978 168 A HA -0.181 4.138 4.320 -0.003 0.000 0.220 168 A C 2.011 179.653 177.584 0.096 0.000 1.170 168 A CA 1.583 53.711 52.037 0.152 0.000 0.636 168 A CB -0.277 18.890 19.000 0.278 0.000 0.810 168 A HN 0.279 nan 8.150 nan 0.000 0.448 169 K N -0.665 119.784 120.400 0.082 0.000 2.243 169 K HA -0.023 4.295 4.320 -0.003 0.000 0.201 169 K C 1.220 177.842 176.600 0.036 0.000 1.051 169 K CA 0.758 57.075 56.287 0.051 0.000 0.970 169 K CB 0.045 32.574 32.500 0.049 0.000 0.755 169 K HN 0.285 nan 8.250 nan 0.000 0.465 170 E N 0.781 121.003 120.200 0.037 0.000 2.478 170 E HA -0.145 4.204 4.350 -0.003 0.000 0.198 170 E C 0.143 176.757 176.600 0.024 0.000 1.046 170 E CA 0.657 57.072 56.400 0.026 0.000 0.870 170 E CB -0.080 29.634 29.700 0.023 0.000 0.818 170 E HN 0.221 nan 8.360 nan 0.000 0.527 171 D N -0.333 120.087 120.400 0.033 0.000 2.553 171 D HA -0.153 4.485 4.640 -0.003 0.000 0.178 171 D C -0.922 175.396 176.300 0.030 0.000 0.951 171 D CA 1.191 55.208 54.000 0.029 0.000 1.015 171 D CB -0.709 40.101 40.800 0.016 0.000 1.069 171 D HN 0.205 nan 8.370 nan 0.000 0.463 172 E N 0.162 120.380 120.200 0.029 0.000 2.224 172 E HA 0.622 4.970 4.350 -0.003 0.000 0.265 172 E C -0.411 176.207 176.600 0.030 0.000 0.878 172 E CA -0.314 56.102 56.400 0.026 0.000 0.759 172 E CB 1.857 31.565 29.700 0.014 0.000 1.164 172 E HN 0.198 nan 8.360 nan 0.000 0.414 173 I N 2.983 123.576 120.570 0.038 0.000 2.371 173 I HA 0.213 4.381 4.170 -0.003 0.000 0.282 173 I C -0.036 176.091 176.117 0.016 0.000 1.031 173 I CA -0.543 60.775 61.300 0.030 0.000 1.180 173 I CB 0.903 38.938 38.000 0.058 0.000 1.336 173 I HN 0.517 nan 8.210 nan 0.000 0.467 174 S N 3.473 119.172 115.700 -0.000 0.000 2.669 174 S HA 0.286 4.755 4.470 -0.003 0.000 0.270 174 S C 0.933 175.524 174.600 -0.015 0.000 1.225 174 S CA -0.632 57.565 58.200 -0.005 0.000 0.991 174 S CB 1.462 64.656 63.200 -0.008 0.000 0.987 174 S HN 0.621 nan 8.310 nan 0.000 0.552 175 E N 0.698 120.890 120.200 -0.013 0.000 2.160 175 E HA -0.184 4.164 4.350 -0.003 0.000 0.195 175 E C 1.338 177.915 176.600 -0.040 0.000 0.991 175 E CA 0.909 57.297 56.400 -0.021 0.000 0.810 175 E CB -0.244 29.449 29.700 -0.011 0.000 0.742 175 E HN 0.535 nan 8.360 nan 0.000 0.466 176 N N 0.912 119.591 118.700 -0.034 0.000 2.443 176 N HA -0.119 4.620 4.740 -0.003 0.000 0.184 176 N C 0.807 176.281 175.510 -0.059 0.000 1.037 176 N CA 0.876 53.900 53.050 -0.042 0.000 0.896 176 N CB 0.070 38.539 38.487 -0.030 0.000 0.959 176 N HN 0.205 nan 8.380 nan 0.000 0.442 177 D N -0.043 120.320 120.400 -0.062 0.000 2.366 177 D HA 0.093 4.731 4.640 -0.003 0.000 0.205 177 D C 0.541 176.769 176.300 -0.121 0.000 1.022 177 D CA -0.004 53.950 54.000 -0.077 0.000 0.868 177 D CB 0.615 41.380 40.800 -0.058 0.000 0.953 177 D HN 0.188 nan 8.370 nan 0.000 0.514 178 L N 3.431 124.579 121.223 -0.126 0.000 2.455 178 L HA 0.141 4.480 4.340 -0.003 0.000 0.272 178 L C -1.939 174.795 176.870 -0.227 0.000 1.174 178 L CA -1.406 53.332 54.840 -0.171 0.000 0.869 178 L CB 0.018 42.001 42.059 -0.128 0.000 1.130 178 L HN -0.201 nan 8.230 nan 0.000 0.474 179 P HA 0.076 nan 4.420 nan 0.000 0.269 179 P C -0.974 176.059 177.300 -0.446 0.000 1.209 179 P CA -0.166 62.743 63.100 -0.319 0.000 0.776 179 P CB 0.608 32.087 31.700 -0.368 0.000 0.876 180 K N 2.413 122.537 120.400 -0.460 0.000 2.827 180 K HA 0.408 4.726 4.320 -0.003 0.000 0.186 180 K C -0.802 175.596 176.600 -0.336 0.000 1.093 180 K CA -0.146 55.667 56.287 -0.791 0.000 0.993 180 K CB 0.390 32.511 32.500 -0.630 0.000 1.199 180 K HN 0.393 nan 8.250 nan 0.000 0.598 181 L N 1.853 122.976 121.223 -0.167 0.000 2.346 181 L HA 0.620 4.959 4.340 -0.003 0.000 0.274 181 L C -0.561 176.411 176.870 0.170 0.000 1.007 181 L CA -1.407 53.441 54.840 0.015 0.000 0.818 181 L CB 2.106 44.143 42.059 -0.038 0.000 1.284 181 L HN 0.023 nan 8.230 nan 0.000 0.424 182 V N 4.296 124.287 119.914 0.129 0.000 2.407 182 V HA 0.452 4.570 4.120 -0.003 0.000 0.291 182 V C -0.058 176.077 176.094 0.068 0.000 1.018 182 V CA -0.306 62.060 62.300 0.110 0.000 0.842 182 V CB 1.924 33.803 31.823 0.094 0.000 0.996 182 V HN 0.507 nan 8.190 nan 0.000 0.426 183 I N 5.820 126.429 120.570 0.064 0.000 2.377 183 I HA 0.641 4.809 4.170 -0.003 0.000 0.293 183 I C -0.415 175.727 176.117 0.041 0.000 0.987 183 I CA -0.079 61.251 61.300 0.049 0.000 1.185 183 I CB 1.827 39.859 38.000 0.055 0.000 1.341 183 I HN 0.833 nan 8.210 nan 0.000 0.455 184 D N 4.735 125.154 120.400 0.032 0.000 2.946 184 D HA 0.162 4.801 4.640 -0.003 0.000 0.337 184 D C 0.675 176.987 176.300 0.021 0.000 1.332 184 D CA -0.771 53.244 54.000 0.025 0.000 0.935 184 D CB 0.590 41.404 40.800 0.024 0.000 1.440 184 D HN 0.239 nan 8.370 nan 0.000 0.540 185 R N -0.296 120.213 120.500 0.015 0.000 2.113 185 R HA -0.170 4.168 4.340 -0.003 0.000 0.244 185 R C 0.844 177.154 176.300 0.017 0.000 1.142 185 R CA 1.789 57.897 56.100 0.012 0.000 0.953 185 R CB -0.681 29.622 30.300 0.005 0.000 0.860 185 R HN 0.426 nan 8.270 nan 0.000 0.438 186 N N -0.074 118.636 118.700 0.016 0.000 2.550 186 N HA -0.063 4.676 4.740 -0.003 0.000 0.186 186 N C 1.223 176.745 175.510 0.021 0.000 1.110 186 N CA 1.043 54.103 53.050 0.016 0.000 0.912 186 N CB -0.185 38.310 38.487 0.012 0.000 0.968 186 N HN 0.277 nan 8.380 nan 0.000 0.448 187 T N 1.035 115.605 114.554 0.026 0.000 2.788 187 T HA 0.013 4.362 4.350 -0.003 0.000 0.268 187 T C 1.927 176.647 174.700 0.034 0.000 1.044 187 T CA 0.493 62.609 62.100 0.027 0.000 1.139 187 T CB -0.049 68.837 68.868 0.030 0.000 0.867 187 T HN 0.220 nan 8.240 nan 0.000 0.454 188 L N 0.569 121.821 121.223 0.049 0.000 2.265 188 L HA -0.028 4.310 4.340 -0.003 0.000 0.215 188 L C 2.226 179.132 176.870 0.061 0.000 1.117 188 L CA 0.905 55.791 54.840 0.077 0.000 0.782 188 L CB -0.613 41.514 42.059 0.113 0.000 0.914 188 L HN 0.316 nan 8.230 nan 0.000 0.441 189 L N -0.490 120.755 121.223 0.036 0.000 2.217 189 L HA -0.145 4.194 4.340 -0.003 0.000 0.211 189 L C 1.839 178.720 176.870 0.019 0.000 1.107 189 L CA 0.951 55.805 54.840 0.023 0.000 0.783 189 L CB -0.261 41.806 42.059 0.012 0.000 0.919 189 L HN 0.302 nan 8.230 nan 0.000 0.442 190 E N -0.361 119.849 120.200 0.017 0.000 2.489 190 E HA 0.086 4.435 4.350 -0.003 0.000 0.193 190 E C 0.276 176.881 176.600 0.008 0.000 1.057 190 E CA -0.005 56.401 56.400 0.010 0.000 0.866 190 E CB 0.333 30.037 29.700 0.007 0.000 0.916 190 E HN 0.406 nan 8.360 nan 0.000 0.500 191 R N 0.466 120.976 120.500 0.016 0.000 2.902 191 R HA 0.319 4.657 4.340 -0.003 0.000 0.258 191 R C 0.135 176.439 176.300 0.006 0.000 1.071 191 R CA -0.663 55.440 56.100 0.004 0.000 1.024 191 R CB 1.046 31.345 30.300 -0.001 0.000 1.184 191 R HN -0.012 nan 8.270 nan 0.000 0.492 192 E N 1.185 121.374 120.200 -0.017 0.000 2.736 192 E HA -0.006 4.342 4.350 -0.003 0.000 0.208 192 E C 0.281 176.840 176.600 -0.068 0.000 0.996 192 E CA -0.013 56.376 56.400 -0.018 0.000 1.104 192 E CB 1.062 30.750 29.700 -0.020 0.000 1.111 192 E HN 0.562 nan 8.360 nan 0.000 0.455 193 E N 0.472 120.596 120.200 -0.127 0.000 2.070 193 E HA -0.139 4.209 4.350 -0.003 0.000 0.197 193 E C -0.300 175.999 176.600 -0.503 0.000 1.004 193 E CA 1.221 57.397 56.400 -0.374 0.000 0.805 193 E CB 0.081 29.447 29.700 -0.557 0.000 0.744 193 E HN 0.056 nan 8.360 nan 0.000 0.451 194 F N 0.694 120.643 119.950 -0.002 0.000 2.427 194 F HA 0.276 4.803 4.527 -0.001 0.000 0.346 194 F C 1.346 177.146 175.800 -0.000 0.000 1.120 194 F CA -0.634 57.367 58.000 0.001 0.000 1.033 194 F CB 1.488 40.486 39.000 -0.003 0.000 1.126 194 F HN -0.057 nan 8.300 nan 0.000 0.462 195 E N 2.358 122.656 120.200 0.164 0.000 2.072 195 E HA -0.197 4.151 4.350 -0.003 0.000 0.191 195 E C 0.091 176.758 176.600 0.111 0.000 0.985 195 E CA 0.689 57.153 56.400 0.106 0.000 0.801 195 E CB 0.070 29.818 29.700 0.080 0.000 0.750 195 E HN 0.692 nan 8.360 nan 0.000 0.452 196 N N 0.846 119.633 118.700 0.146 0.000 2.455 196 N HA 0.060 4.798 4.740 -0.003 0.000 0.280 196 N C -1.778 173.761 175.510 0.048 0.000 1.055 196 N CA -1.319 51.793 53.050 0.104 0.000 0.961 196 N CB 1.618 40.178 38.487 0.120 0.000 1.121 196 N HN -0.161 nan 8.380 nan 0.000 0.476 197 P HA -0.100 nan 4.420 nan 0.000 0.225 197 P C 0.378 177.495 177.300 -0.305 0.000 1.156 197 P CA 1.182 64.169 63.100 -0.189 0.000 0.787 197 P CB 0.059 31.576 31.700 -0.307 0.000 0.802 198 Y N 0.861 121.126 120.300 -0.058 0.000 2.263 198 Y HA 0.027 4.575 4.550 -0.003 0.000 0.292 198 Y C 2.870 178.669 175.900 -0.169 0.000 1.130 198 Y CA 1.064 59.111 58.100 -0.089 0.000 1.179 198 Y CB -1.466 36.958 38.460 -0.060 0.000 0.998 198 Y HN -0.058 nan 8.280 nan 0.000 0.532 199 A N 0.288 123.058 122.820 -0.083 0.000 1.883 199 A HA -0.284 4.034 4.320 -0.003 0.000 0.217 199 A C 2.355 179.464 177.584 -0.792 0.000 1.186 199 A CA 2.015 53.841 52.037 -0.352 0.000 0.624 199 A CB -0.902 17.964 19.000 -0.223 0.000 0.822 199 A HN 0.519 nan 8.150 nan 0.000 0.444 200 M N 0.366 119.582 119.600 -0.640 0.000 2.082 200 M HA -0.186 4.292 4.480 -0.003 0.000 0.258 200 M C 2.079 178.194 176.300 -0.309 0.000 1.069 200 M CA 2.640 57.635 55.300 -0.508 0.000 1.102 200 M CB -0.310 32.247 32.600 -0.072 0.000 1.336 200 M HN 0.445 nan 8.290 nan 0.000 0.404 201 V N -2.385 117.402 119.914 -0.211 0.000 2.809 201 V HA -0.148 3.970 4.120 -0.003 0.000 0.256 201 V C 1.843 177.870 176.094 -0.112 0.000 1.080 201 V CA 1.554 63.777 62.300 -0.128 0.000 1.102 201 V CB -1.015 30.752 31.823 -0.093 0.000 0.705 201 V HN 0.450 nan 8.190 nan 0.000 0.475 202 K N 1.376 121.689 120.400 -0.145 0.000 2.062 202 K HA 0.126 4.444 4.320 -0.003 0.000 0.205 202 K C 2.464 178.971 176.600 -0.154 0.000 1.051 202 K CA 1.430 57.642 56.287 -0.124 0.000 0.941 202 K CB -0.502 31.928 32.500 -0.117 0.000 0.719 202 K HN 0.546 nan 8.250 nan 0.000 0.440 203 A N 1.338 123.997 122.820 -0.269 0.000 1.933 203 A HA -0.168 4.151 4.320 -0.003 0.000 0.218 203 A C 2.129 179.661 177.584 -0.086 0.000 1.175 203 A CA 1.472 53.397 52.037 -0.187 0.000 0.628 203 A CB -0.489 18.348 19.000 -0.272 0.000 0.814 203 A HN 0.181 nan 8.150 nan 0.000 0.444 204 M N -0.451 119.096 119.600 -0.088 0.000 2.086 204 M HA -0.156 4.322 4.480 -0.003 0.000 0.261 204 M C 2.553 178.831 176.300 -0.036 0.000 1.067 204 M CA 1.538 56.813 55.300 -0.042 0.000 1.116 204 M CB -0.471 32.106 32.600 -0.037 0.000 1.348 204 M HN 0.457 nan 8.290 nan 0.000 0.407 205 A N 0.521 123.314 122.820 -0.045 0.000 1.883 205 A HA -0.135 4.184 4.320 -0.003 0.000 0.217 205 A C 2.397 179.963 177.584 -0.031 0.000 1.186 205 A CA 2.152 54.170 52.037 -0.032 0.000 0.624 205 A CB -1.109 17.872 19.000 -0.031 0.000 0.822 205 A HN 0.517 nan 8.150 nan 0.000 0.444 206 A N -0.411 122.384 122.820 -0.042 0.000 1.908 206 A HA -0.070 4.249 4.320 -0.003 0.000 0.218 206 A C 2.168 179.730 177.584 -0.036 0.000 1.181 206 A CA 1.587 53.599 52.037 -0.042 0.000 0.627 206 A CB -0.585 18.384 19.000 -0.051 0.000 0.818 206 A HN 0.490 nan 8.150 nan 0.000 0.445 207 L N -1.150 120.055 121.223 -0.030 0.000 2.156 207 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 207 L C 2.600 179.464 176.870 -0.011 0.000 1.095 207 L CA 1.491 56.318 54.840 -0.022 0.000 0.770 207 L CB -0.394 41.659 42.059 -0.011 0.000 0.914 207 L HN 0.474 nan 8.230 nan 0.000 0.439 208 E N 1.109 121.303 120.200 -0.010 0.000 2.047 208 E HA -0.186 4.162 4.350 -0.003 0.000 0.191 208 E C 2.075 178.676 176.600 0.000 0.000 0.987 208 E CA 1.373 57.771 56.400 -0.002 0.000 0.799 208 E CB -0.124 29.573 29.700 -0.004 0.000 0.752 208 E HN 0.380 nan 8.360 nan 0.000 0.449 209 I N 0.438 121.004 120.570 -0.006 0.000 2.179 209 I HA -0.261 3.907 4.170 -0.003 0.000 0.242 209 I C 2.420 178.538 176.117 0.003 0.000 1.088 209 I CA 1.071 62.370 61.300 -0.001 0.000 1.357 209 I CB -0.474 37.521 38.000 -0.008 0.000 1.051 209 I HN 0.202 nan 8.210 nan 0.000 0.409 210 A N 0.247 123.060 122.820 -0.011 0.000 1.892 210 A HA -0.312 4.006 4.320 -0.003 0.000 0.218 210 A C 2.329 179.926 177.584 0.021 0.000 1.188 210 A CA 2.250 54.281 52.037 -0.010 0.000 0.631 210 A CB -0.763 18.214 19.000 -0.038 0.000 0.822 210 A HN 0.518 nan 8.150 nan 0.000 0.447 211 E N -0.350 119.861 120.200 0.018 0.000 2.106 211 E HA -0.203 4.145 4.350 -0.003 0.000 0.192 211 E C 1.585 178.208 176.600 0.037 0.000 0.984 211 E CA 1.122 57.540 56.400 0.030 0.000 0.806 211 E CB -0.135 29.579 29.700 0.022 0.000 0.750 211 E HN 0.578 nan 8.360 nan 0.000 0.458 212 N N 0.325 119.044 118.700 0.031 0.000 2.289 212 N HA -0.131 4.607 4.740 -0.003 0.000 0.184 212 N C 1.833 177.372 175.510 0.048 0.000 1.016 212 N CA 0.731 53.802 53.050 0.034 0.000 0.872 212 N CB -0.203 38.299 38.487 0.025 0.000 0.973 212 N HN 0.065 nan 8.380 nan 0.000 0.433 213 V N 1.629 121.578 119.914 0.059 0.000 2.380 213 V HA -0.263 3.856 4.120 -0.003 0.000 0.251 213 V C 2.419 178.569 176.094 0.093 0.000 1.063 213 V CA 1.818 64.171 62.300 0.089 0.000 1.055 213 V CB -0.943 30.954 31.823 0.123 0.000 0.657 213 V HN 0.308 nan 8.190 nan 0.000 0.455 214 A N -0.018 122.854 122.820 0.087 0.000 1.902 214 A HA -0.254 4.065 4.320 -0.003 0.000 0.217 214 A C 1.994 179.625 177.584 0.080 0.000 1.181 214 A CA 2.036 54.127 52.037 0.089 0.000 0.623 214 A CB -0.614 18.434 19.000 0.082 0.000 0.818 214 A HN 0.547 nan 8.150 nan 0.000 0.443 215 D N -0.275 120.165 120.400 0.066 0.000 2.144 215 D HA -0.091 4.547 4.640 -0.003 0.000 0.199 215 D C 2.058 178.391 176.300 0.055 0.000 0.984 215 D CA 1.369 55.404 54.000 0.060 0.000 0.834 215 D CB -0.425 40.403 40.800 0.046 0.000 0.955 215 D HN 0.254 nan 8.370 nan 0.000 0.465 216 V N 0.682 120.626 119.914 0.051 0.000 2.270 216 V HA -0.202 3.916 4.120 -0.003 0.000 0.245 216 V C 2.545 178.657 176.094 0.029 0.000 1.043 216 V CA 1.551 63.874 62.300 0.038 0.000 1.014 216 V CB -0.664 31.183 31.823 0.041 0.000 0.645 216 V HN 0.130 nan 8.190 nan 0.000 0.447 217 S N 0.001 115.725 115.700 0.041 0.000 2.359 217 S HA -0.216 4.252 4.470 -0.003 0.000 0.223 217 S C 2.035 176.624 174.600 -0.018 0.000 1.039 217 S CA 1.781 59.987 58.200 0.010 0.000 1.042 217 S CB -0.372 62.846 63.200 0.030 0.000 0.915 217 S HN 0.354 nan 8.310 nan 0.000 0.439 218 V N 1.622 121.575 119.914 0.066 0.000 2.287 218 V HA -0.219 3.899 4.120 -0.003 0.000 0.248 218 V C 2.479 178.640 176.094 0.111 0.000 1.053 218 V CA 2.181 64.583 62.300 0.171 0.000 1.027 218 V CB -0.663 31.290 31.823 0.218 0.000 0.646 218 V HN 0.568 nan 8.190 nan 0.000 0.447 219 E N 0.271 120.511 120.200 0.067 0.000 2.070 219 E HA -0.224 4.124 4.350 -0.003 0.000 0.197 219 E C 2.225 178.827 176.600 0.004 0.000 1.004 219 E CA 1.698 58.126 56.400 0.047 0.000 0.805 219 E CB -0.517 29.205 29.700 0.037 0.000 0.744 219 E HN 0.574 nan 8.360 nan 0.000 0.451 220 G N -0.329 108.450 108.800 -0.035 0.000 2.448 220 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.218 220 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.218 220 G C 1.561 176.326 174.900 -0.224 0.000 1.135 220 G CA 0.819 45.880 45.100 -0.064 0.000 0.784 220 G HN 0.390 nan 8.290 nan 0.000 0.543 221 C N -0.782 118.312 119.300 -0.345 0.000 2.504 221 C HA 0.354 4.812 4.460 -0.003 0.000 0.279 221 C C 1.912 176.497 174.990 -0.674 0.000 1.358 221 C CA 0.099 58.723 59.018 -0.658 0.000 1.747 221 C CB -0.681 26.465 27.740 -0.991 0.000 2.037 221 C HN 0.369 nan 8.230 nan 0.000 0.503 222 F N -0.830 119.073 119.950 -0.078 0.000 2.746 222 F HA 0.257 4.783 4.527 -0.002 0.000 0.313 222 F C 1.627 177.405 175.800 -0.036 0.000 1.095 222 F CA 0.343 58.310 58.000 -0.055 0.000 1.224 222 F CB -0.189 38.791 39.000 -0.034 0.000 1.060 222 F HN -0.057 nan 8.300 nan 0.000 0.584 223 V N -1.705 118.272 119.914 0.104 0.000 3.001 223 V HA 0.094 4.212 4.120 -0.003 0.000 0.228 223 V C 0.294 176.424 176.094 0.061 0.000 1.204 223 V CA 0.005 62.354 62.300 0.082 0.000 1.247 223 V CB -0.106 31.763 31.823 0.076 0.000 1.093 223 V HN -0.090 nan 8.190 nan 0.000 0.504 224 E N 1.183 121.418 120.200 0.059 0.000 2.417 224 E HA 0.017 4.366 4.350 -0.003 0.000 0.261 224 E C 0.662 177.358 176.600 0.160 0.000 1.000 224 E CA 0.396 56.857 56.400 0.101 0.000 0.919 224 E CB 0.743 30.517 29.700 0.123 0.000 0.955 224 E HN 0.257 nan 8.360 nan 0.000 0.455 225 Q N 2.417 122.320 119.800 0.172 0.000 2.350 225 Q HA 0.066 4.404 4.340 -0.003 0.000 0.225 225 Q C -0.423 175.743 176.000 0.276 0.000 0.878 225 Q CA 0.112 56.040 55.803 0.208 0.000 0.935 225 Q CB 0.399 29.202 28.738 0.109 0.000 1.099 225 Q HN 0.534 nan 8.270 nan 0.000 0.527 226 D N 2.025 122.517 120.400 0.154 0.000 2.336 226 D HA 0.014 4.652 4.640 -0.003 0.000 0.249 226 D C 1.057 177.164 176.300 -0.323 0.000 1.213 226 D CA 0.018 54.007 54.000 -0.019 0.000 0.870 226 D CB 1.009 41.793 40.800 -0.028 0.000 1.076 226 D HN 0.092 nan 8.370 nan 0.000 0.483 227 K N 2.771 122.783 120.400 -0.646 0.000 2.209 227 K HA -0.147 4.171 4.320 -0.003 0.000 0.204 227 K C 1.247 177.436 176.600 -0.685 0.000 1.048 227 K CA 1.003 56.462 56.287 -1.381 0.000 0.940 227 K CB 0.076 32.054 32.500 -0.869 0.000 0.729 227 K HN 0.326 nan 8.250 nan 0.000 0.451 228 E N 0.461 120.446 120.200 -0.358 0.000 2.333 228 E HA -0.103 4.245 4.350 -0.003 0.000 0.198 228 E C 1.772 178.264 176.600 -0.180 0.000 1.007 228 E CA 0.962 57.234 56.400 -0.214 0.000 0.845 228 E CB 0.197 29.818 29.700 -0.132 0.000 0.766 228 E HN 0.369 nan 8.360 nan 0.000 0.507 229 R N -1.240 119.143 120.500 -0.194 0.000 2.164 229 R HA 0.027 4.366 4.340 -0.003 0.000 0.198 229 R C 2.239 178.502 176.300 -0.062 0.000 1.028 229 R CA 0.642 56.684 56.100 -0.096 0.000 1.083 229 R CB -0.171 30.105 30.300 -0.039 0.000 1.026 229 R HN 0.310 nan 8.270 nan 0.000 0.514 230 Y N -0.263 120.002 120.300 -0.058 0.000 2.352 230 Y HA -0.045 4.503 4.550 -0.003 0.000 0.292 230 Y C 1.786 177.616 175.900 -0.117 0.000 1.136 230 Y CA 0.381 58.434 58.100 -0.080 0.000 1.227 230 Y CB -0.516 37.901 38.460 -0.071 0.000 0.991 230 Y HN -0.290 nan 8.280 nan 0.000 0.545 231 V N 1.837 121.716 119.914 -0.059 0.000 2.270 231 V HA -0.170 3.949 4.120 -0.003 0.000 0.245 231 V C -0.106 175.879 176.094 -0.181 0.000 1.043 231 V CA 1.943 64.209 62.300 -0.056 0.000 1.014 231 V CB -1.852 29.919 31.823 -0.086 0.000 0.645 231 V HN 0.287 nan 8.190 nan 0.000 0.447 232 P HA -0.170 nan 4.420 nan 0.000 0.215 232 P C 1.844 179.045 177.300 -0.165 0.000 1.157 232 P CA 1.680 64.690 63.100 -0.151 0.000 0.874 232 P CB -0.079 31.564 31.700 -0.095 0.000 0.790 233 I N -0.564 119.941 120.570 -0.107 0.000 2.118 233 I HA -0.241 3.928 4.170 -0.003 0.000 0.241 233 I C 2.308 178.342 176.117 -0.138 0.000 1.070 233 I CA 1.774 63.025 61.300 -0.083 0.000 1.327 233 I CB -0.926 37.061 38.000 -0.022 0.000 1.034 233 I HN -0.104 nan 8.210 nan 0.000 0.405 234 V N -1.138 118.649 119.914 -0.212 0.000 2.667 234 V HA -0.067 4.051 4.120 -0.003 0.000 0.252 234 V C 2.478 178.221 176.094 -0.586 0.000 1.065 234 V CA 1.415 63.542 62.300 -0.288 0.000 1.083 234 V CB -1.184 30.489 31.823 -0.249 0.000 0.692 234 V HN 0.330 nan 8.190 nan 0.000 0.468 235 A N 1.763 124.025 122.820 -0.929 0.000 1.969 235 A HA -0.114 4.204 4.320 -0.003 0.000 0.218 235 A C 2.583 180.003 177.584 -0.275 0.000 1.169 235 A CA 2.165 53.568 52.037 -1.057 0.000 0.635 235 A CB -0.922 17.557 19.000 -0.869 0.000 0.810 235 A HN 0.917 nan 8.150 nan 0.000 0.445 236 S N 0.253 115.849 115.700 -0.172 0.000 2.402 236 S HA 0.033 4.501 4.470 -0.003 0.000 0.229 236 S C 2.057 176.682 174.600 0.042 0.000 1.021 236 S CA 1.264 59.442 58.200 -0.036 0.000 0.974 236 S CB -0.609 62.569 63.200 -0.036 0.000 0.800 236 S HN 0.864 nan 8.310 nan 0.000 0.484 237 A N 1.713 124.571 122.820 0.065 0.000 1.933 237 A HA -0.098 4.221 4.320 -0.003 0.000 0.218 237 A C 2.030 179.785 177.584 0.285 0.000 1.175 237 A CA 1.804 53.939 52.037 0.164 0.000 0.628 237 A CB -1.144 17.964 19.000 0.179 0.000 0.814 237 A HN 0.657 nan 8.150 nan 0.000 0.444 238 H N 0.026 119.189 119.070 0.154 0.000 2.389 238 H HA -0.014 4.539 4.556 -0.004 0.000 0.299 238 H C 2.036 177.470 175.328 0.176 0.000 1.081 238 H CA 1.398 57.618 56.048 0.287 0.000 1.345 238 H CB -0.007 30.024 29.762 0.448 0.000 1.393 238 H HN 0.457 nan 8.280 nan 0.000 0.520 239 E N 0.183 120.522 120.200 0.232 0.000 2.110 239 E HA -0.160 4.189 4.350 -0.003 0.000 0.193 239 E C 2.188 178.837 176.600 0.082 0.000 0.988 239 E CA 0.854 57.332 56.400 0.129 0.000 0.804 239 E CB -0.217 29.534 29.700 0.085 0.000 0.745 239 E HN 0.544 nan 8.360 nan 0.000 0.458 240 M N -0.258 119.391 119.600 0.082 0.000 2.067 240 M HA -0.158 4.321 4.480 -0.003 0.000 0.260 240 M C 2.430 178.742 176.300 0.019 0.000 1.069 240 M CA 1.347 56.675 55.300 0.047 0.000 1.117 240 M CB -0.302 32.329 32.600 0.052 0.000 1.334 240 M HN 0.057 nan 8.290 nan 0.000 0.407 241 M N 0.325 119.933 119.600 0.014 0.000 2.149 241 M HA -0.179 4.300 4.480 -0.003 0.000 0.261 241 M C 2.110 178.354 176.300 -0.092 0.000 1.064 241 M CA 1.790 57.033 55.300 -0.094 0.000 1.102 241 M CB -0.438 31.998 32.600 -0.273 0.000 1.369 241 M HN 0.105 nan 8.290 nan 0.000 0.408 242 R N -0.318 120.165 120.500 -0.030 0.000 2.091 242 R HA -0.177 4.161 4.340 -0.003 0.000 0.238 242 R C 1.806 178.095 176.300 -0.018 0.000 1.136 242 R CA 1.485 57.576 56.100 -0.016 0.000 0.959 242 R CB -0.082 30.239 30.300 0.034 0.000 0.856 242 R HN 0.142 nan 8.270 nan 0.000 0.437 243 K N 0.475 120.870 120.400 -0.007 0.000 2.057 243 K HA 0.006 4.325 4.320 -0.003 0.000 0.206 243 K C 1.956 178.541 176.600 -0.025 0.000 1.050 243 K CA 1.413 57.693 56.287 -0.011 0.000 0.935 243 K CB -0.610 31.889 32.500 -0.001 0.000 0.715 243 K HN 0.314 nan 8.250 nan 0.000 0.439 244 A N 1.254 124.052 122.820 -0.035 0.000 1.940 244 A HA -0.143 4.176 4.320 -0.003 0.000 0.219 244 A C 2.362 179.911 177.584 -0.057 0.000 1.176 244 A CA 2.223 54.232 52.037 -0.048 0.000 0.631 244 A CB -0.636 18.328 19.000 -0.059 0.000 0.814 244 A HN 0.290 nan 8.150 nan 0.000 0.446 245 A N -0.312 122.469 122.820 -0.065 0.000 1.930 245 A HA -0.140 4.178 4.320 -0.003 0.000 0.217 245 A C 1.916 179.478 177.584 -0.038 0.000 1.175 245 A CA 1.515 53.515 52.037 -0.061 0.000 0.627 245 A CB -0.458 18.501 19.000 -0.068 0.000 0.815 245 A HN 0.643 nan 8.150 nan 0.000 0.443 246 E N -0.229 119.953 120.200 -0.030 0.000 2.106 246 E HA -0.122 4.227 4.350 -0.003 0.000 0.192 246 E C 1.931 178.517 176.600 -0.024 0.000 0.984 246 E CA 0.915 57.303 56.400 -0.021 0.000 0.806 246 E CB -0.265 29.426 29.700 -0.015 0.000 0.750 246 E HN 0.605 nan 8.360 nan 0.000 0.458 247 L N 0.672 121.876 121.223 -0.031 0.000 2.046 247 L HA -0.206 4.133 4.340 -0.003 0.000 0.208 247 L C 2.577 179.420 176.870 -0.045 0.000 1.077 247 L CA 1.112 55.928 54.840 -0.039 0.000 0.747 247 L CB -0.391 41.642 42.059 -0.043 0.000 0.896 247 L HN 0.146 nan 8.230 nan 0.000 0.432 248 A N -0.339 122.458 122.820 -0.039 0.000 1.902 248 A HA -0.309 4.010 4.320 -0.003 0.000 0.217 248 A C 1.934 179.518 177.584 -0.000 0.000 1.181 248 A CA 2.173 54.196 52.037 -0.024 0.000 0.623 248 A CB -0.711 18.274 19.000 -0.025 0.000 0.818 248 A HN 0.489 nan 8.150 nan 0.000 0.443 249 D N -0.864 119.533 120.400 -0.005 0.000 2.117 249 D HA -0.184 4.454 4.640 -0.003 0.000 0.197 249 D C 1.951 178.255 176.300 0.006 0.000 0.987 249 D CA 1.602 55.606 54.000 0.007 0.000 0.829 249 D CB -0.115 40.685 40.800 -0.000 0.000 0.961 249 D HN 0.599 nan 8.370 nan 0.000 0.460 250 E N -0.764 119.430 120.200 -0.010 0.000 2.110 250 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 250 E C 1.996 178.585 176.600 -0.018 0.000 0.988 250 E CA 0.772 57.163 56.400 -0.015 0.000 0.804 250 E CB -0.105 29.579 29.700 -0.026 0.000 0.745 250 E HN 0.374 nan 8.360 nan 0.000 0.458 251 A N 1.052 123.847 122.820 -0.041 0.000 1.902 251 A HA -0.206 4.113 4.320 -0.003 0.000 0.217 251 A C 2.089 179.700 177.584 0.044 0.000 1.181 251 A CA 1.605 53.594 52.037 -0.080 0.000 0.623 251 A CB -0.431 18.424 19.000 -0.242 0.000 0.818 251 A HN 0.129 nan 8.150 nan 0.000 0.443 252 R N -0.541 120.016 120.500 0.094 0.000 2.115 252 R HA -0.101 4.238 4.340 -0.003 0.000 0.230 252 R C 1.826 178.179 176.300 0.088 0.000 1.111 252 R CA 1.363 57.546 56.100 0.139 0.000 0.976 252 R CB -0.118 30.252 30.300 0.117 0.000 0.870 252 R HN 0.433 nan 8.270 nan 0.000 0.445 253 E N 0.749 120.979 120.200 0.050 0.000 2.106 253 E HA -0.182 4.166 4.350 -0.003 0.000 0.192 253 E C 2.045 178.665 176.600 0.033 0.000 0.984 253 E CA 0.888 57.306 56.400 0.030 0.000 0.806 253 E CB -0.170 29.536 29.700 0.011 0.000 0.750 253 E HN 0.411 nan 8.360 nan 0.000 0.458 254 L N 1.201 122.447 121.223 0.038 0.000 2.042 254 L HA -0.204 4.135 4.340 -0.003 0.000 0.210 254 L C 2.370 179.283 176.870 0.073 0.000 1.076 254 L CA 1.187 56.054 54.840 0.046 0.000 0.749 254 L CB -0.304 41.781 42.059 0.042 0.000 0.893 254 L HN 0.059 nan 8.230 nan 0.000 0.432 255 E N 0.163 120.428 120.200 0.109 0.000 2.150 255 E HA -0.198 4.151 4.350 -0.003 0.000 0.193 255 E C 2.117 178.766 176.600 0.082 0.000 0.985 255 E CA 0.994 57.469 56.400 0.125 0.000 0.814 255 E CB -0.043 29.764 29.700 0.179 0.000 0.752 255 E HN 0.497 nan 8.360 nan 0.000 0.466 256 K N 0.763 121.199 120.400 0.061 0.000 2.097 256 K HA -0.066 4.253 4.320 -0.003 0.000 0.205 256 K C 2.302 178.911 176.600 0.015 0.000 1.050 256 K CA 1.307 57.612 56.287 0.030 0.000 0.938 256 K CB -0.116 32.389 32.500 0.009 0.000 0.718 256 K HN 0.058 nan 8.250 nan 0.000 0.442 257 S N 1.017 116.729 115.700 0.020 0.000 2.474 257 S HA -0.057 4.412 4.470 -0.003 0.000 0.235 257 S C 1.232 175.843 174.600 0.019 0.000 0.997 257 S CA 0.877 59.084 58.200 0.011 0.000 0.949 257 S CB -0.094 63.112 63.200 0.010 0.000 0.766 257 S HN 0.196 nan 8.310 nan 0.000 0.517 258 N N 1.395 120.117 118.700 0.035 0.000 2.214 258 N HA 0.098 4.836 4.740 -0.003 0.000 0.214 258 N C -0.357 175.178 175.510 0.042 0.000 1.132 258 N CA 0.485 53.559 53.050 0.040 0.000 0.856 258 N CB -0.021 38.498 38.487 0.053 0.000 1.020 258 N HN 0.395 nan 8.380 nan 0.000 0.509 259 D N 0.756 121.180 120.400 0.040 0.000 2.704 259 D HA -0.218 4.420 4.640 -0.003 0.000 0.232 259 D C -0.081 176.261 176.300 0.069 0.000 1.183 259 D CA 0.661 54.695 54.000 0.057 0.000 0.647 259 D CB -0.978 39.856 40.800 0.056 0.000 1.013 259 D HN 0.393 nan 8.370 nan 0.000 0.415 260 A N -0.049 122.812 122.820 0.068 0.000 2.605 260 A HA 0.420 4.739 4.320 -0.003 0.000 0.292 260 A C 0.350 177.969 177.584 0.059 0.000 1.055 260 A CA -0.181 51.893 52.037 0.062 0.000 0.969 260 A CB 0.779 19.816 19.000 0.062 0.000 1.236 260 A HN 0.164 nan 8.150 nan 0.000 0.534 261 V N 1.437 121.393 119.914 0.070 0.000 2.485 261 V HA 0.077 4.195 4.120 -0.003 0.000 0.287 261 V C 0.427 176.533 176.094 0.021 0.000 1.022 261 V CA -0.136 62.197 62.300 0.055 0.000 1.067 261 V CB 0.600 32.474 31.823 0.084 0.000 0.967 261 V HN 0.547 nan 8.190 nan 0.000 0.479 262 L N 7.963 129.168 121.223 -0.030 0.000 2.410 262 L HA 0.356 4.694 4.340 -0.003 0.000 0.273 262 L C 0.312 177.159 176.870 -0.038 0.000 1.144 262 L CA 0.648 55.457 54.840 -0.051 0.000 0.863 262 L CB 0.130 42.122 42.059 -0.111 0.000 1.140 262 L HN 0.615 nan 8.230 nan 0.000 0.463 263 R N 2.752 123.233 120.500 -0.031 0.000 2.621 263 R HA 0.607 4.946 4.340 -0.003 0.000 0.292 263 R C -0.787 175.483 176.300 -0.051 0.000 0.969 263 R CA -0.345 55.736 56.100 -0.032 0.000 0.887 263 R CB 1.771 32.058 30.300 -0.022 0.000 1.180 263 R HN 0.697 nan 8.270 nan 0.000 0.450 264 T N -0.510 114.004 114.554 -0.066 0.000 3.305 264 T HA 0.327 4.675 4.350 -0.003 0.000 0.348 264 T C -2.369 172.234 174.700 -0.162 0.000 1.394 264 T CA -1.695 60.345 62.100 -0.101 0.000 1.549 264 T CB 0.856 69.664 68.868 -0.100 0.000 0.962 264 T HN 0.290 nan 8.240 nan 0.000 0.609 265 P HA 0.390 nan 4.420 nan 0.000 0.278 265 P C -0.629 176.560 177.300 -0.185 0.000 1.258 265 P CA -0.467 62.554 63.100 -0.131 0.000 0.811 265 P CB 0.805 32.478 31.700 -0.045 0.000 1.063 266 H N -0.723 118.358 119.070 0.018 0.000 2.525 266 H HA 0.503 5.057 4.556 -0.003 0.000 0.339 266 H C 0.488 175.822 175.328 0.010 0.000 1.109 266 H CA -0.296 55.764 56.048 0.021 0.000 1.352 266 H CB 0.739 30.520 29.762 0.032 0.000 1.461 266 H HN 0.492 nan 8.280 nan 0.000 0.533 267 A N 3.974 126.870 122.820 0.128 0.000 2.287 267 A HA 0.252 4.571 4.320 -0.003 0.000 0.273 267 A C -1.384 176.242 177.584 0.070 0.000 1.091 267 A CA -1.472 50.607 52.037 0.071 0.000 0.817 267 A CB 0.109 19.136 19.000 0.045 0.000 1.069 267 A HN 0.608 nan 8.150 nan 0.000 0.492 268 P HA -0.155 nan 4.420 nan 0.000 0.218 268 P C 0.426 177.732 177.300 0.010 0.000 1.146 268 P CA 1.691 64.800 63.100 0.016 0.000 0.813 268 P CB 0.039 31.743 31.700 0.006 0.000 0.778 269 D N -1.976 118.436 120.400 0.020 0.000 2.319 269 D HA 0.090 4.729 4.640 -0.003 0.000 0.230 269 D C 1.400 177.720 176.300 0.033 0.000 1.094 269 D CA 0.434 54.444 54.000 0.017 0.000 0.856 269 D CB -0.869 39.941 40.800 0.017 0.000 0.915 269 D HN 0.223 nan 8.370 nan 0.000 0.517 270 G N 0.435 109.267 108.800 0.054 0.000 2.199 270 G HA2 -0.336 3.623 3.960 -0.003 0.000 0.254 270 G HA3 -0.336 3.623 3.960 -0.003 0.000 0.254 270 G C 0.353 175.353 174.900 0.167 0.000 0.982 270 G CA 0.270 45.422 45.100 0.088 0.000 0.632 270 G HN 0.661 nan 8.290 nan 0.000 0.529 271 K N 1.262 121.731 120.400 0.114 0.000 2.448 271 K HA 0.454 4.773 4.320 -0.003 0.000 0.278 271 K C 0.363 177.023 176.600 0.099 0.000 1.009 271 K CA -0.007 56.337 56.287 0.095 0.000 0.995 271 K CB 0.842 33.374 32.500 0.052 0.000 0.917 271 K HN 0.349 nan 8.250 nan 0.000 0.481 272 V N 6.799 126.747 119.914 0.056 0.000 2.406 272 V HA 0.257 4.375 4.120 -0.003 0.000 0.272 272 V C 0.349 176.415 176.094 -0.047 0.000 1.043 272 V CA -0.568 61.704 62.300 -0.046 0.000 0.915 272 V CB 0.321 32.108 31.823 -0.061 0.000 0.988 272 V HN 0.641 nan 8.190 nan 0.000 0.466 273 L N 3.433 124.615 121.223 -0.068 0.000 2.440 273 L HA 0.765 5.104 4.340 -0.003 0.000 0.262 273 L C 0.338 177.174 176.870 -0.057 0.000 1.072 273 L CA -0.271 54.541 54.840 -0.046 0.000 0.798 273 L CB 1.566 43.603 42.059 -0.036 0.000 1.307 273 L HN 0.645 nan 8.230 nan 0.000 0.475 274 S N -0.465 115.209 115.700 -0.043 0.000 2.537 274 S HA 0.677 5.146 4.470 -0.003 0.000 0.270 274 S C -1.741 172.839 174.600 -0.034 0.000 1.142 274 S CA -0.761 57.413 58.200 -0.042 0.000 0.870 274 S CB 1.483 64.661 63.200 -0.036 0.000 1.112 274 S HN 0.692 nan 8.310 nan 0.000 0.466 275 K N 1.800 122.180 120.400 -0.033 0.000 2.642 275 K HA 0.576 4.895 4.320 -0.003 0.000 0.290 275 K C -0.525 176.066 176.600 -0.015 0.000 1.006 275 K CA -0.994 55.279 56.287 -0.024 0.000 0.869 275 K CB 0.846 33.326 32.500 -0.033 0.000 1.499 275 K HN 0.392 nan 8.250 nan 0.000 0.403 276 R N 0.492 120.992 120.500 0.000 0.000 2.302 276 R HA 0.192 4.531 4.340 -0.003 0.000 0.187 276 R C -0.196 176.132 176.300 0.047 0.000 0.904 276 R CA 0.141 56.252 56.100 0.018 0.000 1.105 276 R CB 0.275 30.585 30.300 0.017 0.000 1.239 276 R HN 0.514 nan 8.270 nan 0.000 0.620 277 K N 1.282 121.709 120.400 0.045 0.000 2.270 277 K HA 0.058 4.376 4.320 -0.003 0.000 0.276 277 K C 0.643 177.308 176.600 0.107 0.000 1.023 277 K CA -0.196 56.140 56.287 0.082 0.000 0.955 277 K CB 0.669 33.207 32.500 0.063 0.000 0.975 277 K HN -0.073 nan 8.250 nan 0.000 0.471 278 F N 2.583 122.537 119.950 0.006 0.000 2.120 278 F HA -0.241 4.285 4.527 -0.002 0.000 0.300 278 F C 1.449 177.252 175.800 0.005 0.000 1.095 278 F CA 1.568 59.572 58.000 0.006 0.000 1.249 278 F CB 0.236 39.242 39.000 0.009 0.000 0.995 278 F HN 0.461 nan 8.300 nan 0.000 0.480 279 M N 0.500 120.142 119.600 0.070 0.000 2.561 279 M HA 0.066 4.545 4.480 -0.003 0.000 0.238 279 M C 0.252 176.519 176.300 -0.055 0.000 1.131 279 M CA 0.278 55.559 55.300 -0.031 0.000 1.046 279 M CB -1.502 31.144 32.600 0.077 0.000 1.532 279 M HN 0.229 nan 8.290 nan 0.000 0.497 280 E N 1.476 121.649 120.200 -0.045 0.000 2.259 280 E HA 0.100 4.449 4.350 -0.003 0.000 0.281 280 E C -0.913 175.651 176.600 -0.061 0.000 1.027 280 E CA -0.503 55.876 56.400 -0.035 0.000 0.838 280 E CB 0.997 30.690 29.700 -0.011 0.000 1.066 280 E HN 0.014 nan 8.360 nan 0.000 0.401 281 D N 5.878 126.248 120.400 -0.050 0.000 2.455 281 D HA 0.075 4.713 4.640 -0.003 0.000 0.241 281 D C -2.007 174.267 176.300 -0.044 0.000 1.138 281 D CA -1.010 52.959 54.000 -0.051 0.000 0.877 281 D CB 0.783 41.562 40.800 -0.036 0.000 1.187 281 D HN 0.390 nan 8.370 nan 0.000 0.451 282 P HA 0.185 nan 4.420 nan 0.000 0.275 282 P C -0.475 176.808 177.300 -0.029 0.000 1.227 282 P CA -0.086 62.990 63.100 -0.040 0.000 0.781 282 P CB 1.422 33.094 31.700 -0.046 0.000 0.906 283 E N 0.000 120.185 120.200 -0.025 0.000 2.725 283 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 283 E CA 0.000 56.389 56.400 -0.017 0.000 0.976 283 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440