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 2ipj_1_B DATA FIRST_RESID 3 DATA SEQUENCE SKYQCVKLND GHFMPVLGFG TAAPAEVPKS KALEAVKLAI EAGFHHIDSA DATA SEQUENCE HVYNNEEQVG LAIRSKIADG SVKREDIFYT SKLWSNSHRP ELVRPALERS DATA SEQUENCE LKNLQLDYVD LYLIHFPVSV KPGEEVIPKD ENGKILFDTV DLCATWEAME DATA SEQUENCE KCKDAGLAKS IGVSNFNHRL LEMILNKPGL KYKPVCNQVE CHPYFNQRKL DATA SEQUENCE LDFCKSKDIV LVAYSALGSH REEPWVDPNS PVLLEDPVLC ALAKKHKRTP DATA SEQUENCE ALIALRYQLQ RGVVVLAKSY NEQRIRQNVQ VFEFQLTSEE MKAIDGLNRN DATA SEQUENCE VRYLTLDIFA GPPNYPFSDE Y 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.610 174.600 0.017 0.000 1.055 3 S CA 0.000 58.253 58.200 0.089 0.000 1.107 3 S CB 0.000 63.222 63.200 0.037 0.000 0.593 4 K N 0.647 121.042 120.400 -0.008 0.000 2.318 4 K HA 0.685 5.005 4.320 -0.000 0.000 0.249 4 K C -1.548 174.999 176.600 -0.088 0.000 0.942 4 K CA -0.678 55.499 56.287 -0.183 0.000 0.808 4 K CB 1.971 34.375 32.500 -0.159 0.000 1.189 4 K HN 0.469 nan 8.250 nan 0.000 0.428 5 Y N -2.123 118.019 120.300 -0.264 0.000 2.677 5 Y HA 0.228 4.778 4.550 -0.000 0.000 0.334 5 Y C -1.233 174.497 175.900 -0.283 0.000 1.196 5 Y CA -1.458 56.452 58.100 -0.317 0.000 1.059 5 Y CB 0.766 39.019 38.460 -0.345 0.000 1.315 5 Y HN 0.336 nan 8.280 nan 0.000 0.455 6 Q N 1.892 121.570 119.800 -0.203 0.000 2.293 6 Q HA 0.504 4.844 4.340 -0.000 0.000 0.263 6 Q C -0.452 175.574 176.000 0.043 0.000 1.002 6 Q CA -0.200 55.521 55.803 -0.136 0.000 0.910 6 Q CB 0.850 29.473 28.738 -0.193 0.000 1.185 6 Q HN 0.826 nan 8.270 nan 0.000 0.401 7 C N -0.363 118.959 119.300 0.036 0.000 3.213 7 C HA 0.910 5.370 4.460 -0.000 0.000 0.319 7 C C -0.506 174.566 174.990 0.136 0.000 1.386 7 C CA -0.954 58.135 59.018 0.119 0.000 1.494 7 C CB 1.128 28.954 27.740 0.143 0.000 1.905 7 C HN 0.638 nan 8.230 nan 0.000 0.456 8 V N 0.962 120.949 119.914 0.122 0.000 2.789 8 V HA 0.566 4.686 4.120 -0.000 0.000 0.311 8 V C -0.487 175.556 176.094 -0.085 0.000 1.073 8 V CA -0.389 61.940 62.300 0.048 0.000 0.921 8 V CB 1.808 33.633 31.823 0.003 0.000 1.009 8 V HN 1.065 nan 8.190 nan 0.000 0.426 9 K N 5.716 125.964 120.400 -0.254 0.000 2.297 9 K HA 0.477 4.797 4.320 -0.000 0.000 0.286 9 K C -0.634 175.740 176.600 -0.376 0.000 1.053 9 K CA -0.398 55.461 56.287 -0.712 0.000 0.940 9 K CB 0.598 32.685 32.500 -0.689 0.000 1.019 9 K HN 0.682 nan 8.250 nan 0.000 0.475 10 L N 3.197 124.217 121.223 -0.337 0.000 2.456 10 L HA 0.113 4.453 4.340 -0.000 0.000 0.257 10 L C 1.459 178.249 176.870 -0.132 0.000 1.162 10 L CA -0.627 54.126 54.840 -0.145 0.000 0.808 10 L CB 0.536 42.577 42.059 -0.031 0.000 1.136 10 L HN 0.785 nan 8.230 nan 0.000 0.466 11 N N -0.255 118.408 118.700 -0.062 0.000 2.609 11 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 11 N C 0.452 175.946 175.510 -0.027 0.000 1.157 11 N CA 0.747 53.770 53.050 -0.045 0.000 0.918 11 N CB -0.387 38.091 38.487 -0.016 0.000 0.978 11 N HN 0.659 nan 8.380 nan 0.000 0.448 12 D N -2.665 117.712 120.400 -0.039 0.000 2.440 12 D HA 0.224 4.864 4.640 -0.000 0.000 0.216 12 D C 1.207 177.400 176.300 -0.179 0.000 1.150 12 D CA 0.038 54.004 54.000 -0.056 0.000 0.832 12 D CB -0.233 40.549 40.800 -0.030 0.000 0.992 12 D HN 0.231 nan 8.370 nan 0.000 0.502 13 G N -0.058 108.624 108.800 -0.197 0.000 2.241 13 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 13 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 13 G C 0.259 174.994 174.900 -0.275 0.000 0.998 13 G CA 0.013 44.962 45.100 -0.251 0.000 0.621 13 G HN 0.509 nan 8.290 nan 0.000 0.519 14 H N -0.606 118.419 119.070 -0.076 0.000 2.544 14 H HA 0.635 5.191 4.556 -0.000 0.000 0.365 14 H C -0.286 174.996 175.328 -0.078 0.000 1.268 14 H CA -0.107 55.974 56.048 0.057 0.000 1.400 14 H CB 0.538 30.368 29.762 0.113 0.000 1.538 14 H HN 0.101 nan 8.280 nan 0.000 0.597 15 F N 0.804 120.907 119.950 0.257 0.000 2.495 15 F HA 0.299 4.826 4.527 -0.000 0.000 0.327 15 F C 0.485 176.319 175.800 0.057 0.000 1.103 15 F CA -0.586 57.486 58.000 0.120 0.000 0.949 15 F CB 1.397 40.432 39.000 0.059 0.000 1.142 15 F HN 0.196 nan 8.300 nan 0.000 0.457 16 M N 5.886 125.465 119.600 -0.034 0.000 2.243 16 M HA 0.529 5.009 4.480 -0.000 0.000 0.324 16 M C -2.853 173.327 176.300 -0.199 0.000 1.031 16 M CA -1.953 53.016 55.300 -0.551 0.000 0.949 16 M CB 2.031 34.251 32.600 -0.634 0.000 1.615 16 M HN 0.188 nan 8.290 nan 0.000 0.430 17 P HA -0.016 nan 4.420 nan 0.000 0.268 17 P C 0.755 178.203 177.300 0.247 0.000 1.204 17 P CA -0.302 62.925 63.100 0.212 0.000 0.768 17 P CB 0.608 32.511 31.700 0.338 0.000 0.842 18 V N 1.700 121.767 119.914 0.255 0.000 3.141 18 V HA -0.005 4.115 4.120 -0.000 0.000 0.265 18 V C 0.638 176.877 176.094 0.243 0.000 1.126 18 V CA 1.080 63.521 62.300 0.234 0.000 1.141 18 V CB -0.876 31.080 31.823 0.222 0.000 0.743 18 V HN 0.289 nan 8.190 nan 0.000 0.492 19 L N 1.896 123.309 121.223 0.318 0.000 2.325 19 L HA 0.935 5.275 4.340 -0.000 0.000 0.281 19 L C 0.083 177.108 176.870 0.259 0.000 1.004 19 L CA -0.091 54.885 54.840 0.227 0.000 0.823 19 L CB 0.969 43.129 42.059 0.169 0.000 1.236 19 L HN 0.175 nan 8.230 nan 0.000 0.415 20 G N 3.179 112.038 108.800 0.099 0.000 2.473 20 G HA2 0.479 4.439 3.960 -0.000 0.000 0.321 20 G HA3 0.479 4.439 3.960 -0.000 0.000 0.321 20 G C -1.733 173.297 174.900 0.217 0.000 1.200 20 G CA -0.518 44.518 45.100 -0.106 0.000 0.963 20 G HN 0.470 nan 8.290 nan 0.000 0.483 21 F N 1.839 121.740 119.950 -0.082 0.000 2.385 21 F HA 0.630 5.157 4.527 -0.000 0.000 0.360 21 F C 0.639 176.344 175.800 -0.159 0.000 1.122 21 F CA -1.105 56.656 58.000 -0.399 0.000 1.090 21 F CB 1.167 39.693 39.000 -0.791 0.000 1.150 21 F HN 0.553 nan 8.300 nan 0.000 0.472 22 G N 2.811 111.195 108.800 -0.694 0.000 2.432 22 G HA2 0.385 4.345 3.960 -0.000 0.000 0.257 22 G HA3 0.385 4.345 3.960 -0.000 0.000 0.257 22 G C 0.422 174.883 174.900 -0.732 0.000 1.238 22 G CA 0.058 44.855 45.100 -0.505 0.000 0.838 22 G HN 0.838 nan 8.290 nan 0.000 0.547 23 T N -1.459 112.904 114.554 -0.318 0.000 3.040 23 T HA 0.508 4.858 4.350 -0.000 0.000 0.266 23 T C 1.004 175.635 174.700 -0.115 0.000 1.005 23 T CA 0.487 62.504 62.100 -0.138 0.000 0.906 23 T CB 0.339 69.245 68.868 0.064 0.000 1.082 23 T HN 0.832 nan 8.240 nan 0.000 0.531 24 A N 1.283 123.842 122.820 -0.435 0.000 2.454 24 A HA 0.770 5.090 4.320 -0.000 0.000 0.260 24 A C 0.489 177.796 177.584 -0.461 0.000 1.106 24 A CA -0.185 51.405 52.037 -0.744 0.000 0.780 24 A CB -0.265 18.051 19.000 -1.139 0.000 1.044 24 A HN 0.934 nan 8.150 nan 0.000 0.498 25 A N 4.133 126.705 122.820 -0.414 0.000 2.454 25 A HA 0.828 5.148 4.320 -0.000 0.000 0.302 25 A C -2.773 174.596 177.584 -0.359 0.000 1.079 25 A CA -1.729 50.030 52.037 -0.464 0.000 0.731 25 A CB 0.583 19.248 19.000 -0.558 0.000 1.299 25 A HN 0.641 nan 8.150 nan 0.000 0.413 26 P HA 0.208 nan 4.420 nan 0.000 0.267 26 P C 1.033 178.236 177.300 -0.162 0.000 1.201 26 P CA 0.654 63.605 63.100 -0.248 0.000 0.775 26 P CB 0.688 32.260 31.700 -0.214 0.000 0.854 27 A N 3.036 125.794 122.820 -0.103 0.000 1.940 27 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 27 A C 1.372 178.921 177.584 -0.059 0.000 1.176 27 A CA 1.496 53.494 52.037 -0.065 0.000 0.631 27 A CB -0.843 18.141 19.000 -0.026 0.000 0.814 27 A HN 0.686 nan 8.150 nan 0.000 0.446 28 E N 0.462 120.625 120.200 -0.063 0.000 2.330 28 E HA 0.219 4.569 4.350 -0.000 0.000 0.210 28 E C -0.841 175.724 176.600 -0.058 0.000 1.256 28 E CA -0.005 56.364 56.400 -0.052 0.000 1.346 28 E CB -0.642 29.030 29.700 -0.047 0.000 1.308 28 E HN 0.163 nan 8.360 nan 0.000 0.441 29 V N 1.798 121.673 119.914 -0.065 0.000 2.525 29 V HA 0.273 4.393 4.120 -0.000 0.000 0.299 29 V C -2.304 173.779 176.094 -0.018 0.000 1.034 29 V CA -2.027 60.238 62.300 -0.058 0.000 0.863 29 V CB 1.870 33.616 31.823 -0.128 0.000 0.999 29 V HN 0.124 nan 8.190 nan 0.000 0.423 30 P HA 0.075 nan 4.420 nan 0.000 0.266 30 P C 0.625 177.956 177.300 0.052 0.000 1.186 30 P CA -0.083 63.032 63.100 0.024 0.000 0.767 30 P CB 0.633 32.350 31.700 0.028 0.000 0.820 31 K N 1.149 121.574 120.400 0.042 0.000 2.288 31 K HA -0.070 4.250 4.320 -0.000 0.000 0.201 31 K C 1.779 178.417 176.600 0.063 0.000 1.048 31 K CA 1.399 57.720 56.287 0.058 0.000 0.956 31 K CB -0.815 31.706 32.500 0.034 0.000 0.746 31 K HN 0.588 nan 8.250 nan 0.000 0.461 32 S N 0.929 116.657 115.700 0.046 0.000 2.469 32 S HA -0.062 4.408 4.470 -0.000 0.000 0.238 32 S C 1.585 176.208 174.600 0.040 0.000 0.998 32 S CA 0.674 58.893 58.200 0.031 0.000 0.957 32 S CB -0.003 63.209 63.200 0.021 0.000 0.764 32 S HN 0.079 nan 8.310 nan 0.000 0.514 33 K N 1.787 122.245 120.400 0.097 0.000 2.217 33 K HA 0.247 4.567 4.320 -0.000 0.000 0.202 33 K C 2.303 178.888 176.600 -0.024 0.000 1.051 33 K CA 1.140 57.514 56.287 0.145 0.000 0.952 33 K CB -0.949 31.763 32.500 0.353 0.000 0.736 33 K HN 0.532 nan 8.250 nan 0.000 0.453 34 A N 1.249 124.090 122.820 0.036 0.000 1.930 34 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 34 A C 2.173 179.687 177.584 -0.116 0.000 1.176 34 A CA 0.751 52.712 52.037 -0.127 0.000 0.632 34 A CB -0.424 18.628 19.000 0.086 0.000 0.819 34 A HN 0.197 nan 8.150 nan 0.000 0.445 35 L N 0.111 121.304 121.223 -0.050 0.000 2.042 35 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 35 L C 2.235 179.058 176.870 -0.079 0.000 1.076 35 L CA 2.856 57.668 54.840 -0.047 0.000 0.749 35 L CB -0.557 41.486 42.059 -0.026 0.000 0.893 35 L HN 0.482 nan 8.230 nan 0.000 0.432 36 E N -0.298 119.849 120.200 -0.090 0.000 2.072 36 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 36 E C 2.089 178.596 176.600 -0.155 0.000 0.982 36 E CA 1.407 57.748 56.400 -0.097 0.000 0.803 36 E CB -0.388 29.274 29.700 -0.064 0.000 0.755 36 E HN 0.518 nan 8.360 nan 0.000 0.453 37 A N 0.327 123.002 122.820 -0.243 0.000 1.865 37 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 37 A C 2.522 179.912 177.584 -0.323 0.000 1.191 37 A CA 1.965 53.823 52.037 -0.298 0.000 0.623 37 A CB -1.049 17.576 19.000 -0.624 0.000 0.826 37 A HN 0.200 nan 8.150 nan 0.000 0.444 38 V N 0.198 120.001 119.914 -0.185 0.000 2.392 38 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 38 V C 2.459 178.400 176.094 -0.255 0.000 1.059 38 V CA 2.424 64.606 62.300 -0.197 0.000 1.051 38 V CB -0.758 31.066 31.823 0.001 0.000 0.658 38 V HN 0.546 nan 8.190 nan 0.000 0.455 39 K N -0.264 120.029 120.400 -0.178 0.000 2.057 39 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 39 K C 2.113 178.611 176.600 -0.170 0.000 1.049 39 K CA 1.383 57.584 56.287 -0.142 0.000 0.931 39 K CB -0.300 32.140 32.500 -0.100 0.000 0.714 39 K HN 0.371 nan 8.250 nan 0.000 0.440 40 L N 0.355 121.456 121.223 -0.204 0.000 2.056 40 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 40 L C 2.599 179.326 176.870 -0.238 0.000 1.078 40 L CA 1.019 55.749 54.840 -0.183 0.000 0.749 40 L CB -0.590 41.374 42.059 -0.159 0.000 0.901 40 L HN 0.206 nan 8.230 nan 0.000 0.433 41 A N 0.430 122.953 122.820 -0.496 0.000 1.908 41 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 41 A C 2.215 179.700 177.584 -0.164 0.000 1.181 41 A CA 1.615 53.291 52.037 -0.602 0.000 0.627 41 A CB -0.680 17.226 19.000 -1.823 0.000 0.818 41 A HN 0.360 nan 8.150 nan 0.000 0.445 42 I N -0.568 119.873 120.570 -0.215 0.000 2.286 42 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 42 I C 2.434 178.473 176.117 -0.129 0.000 1.115 42 I CA 1.182 62.393 61.300 -0.149 0.000 1.392 42 I CB -0.347 37.575 38.000 -0.132 0.000 1.065 42 I HN 0.312 nan 8.210 nan 0.000 0.418 43 E N 0.930 121.069 120.200 -0.101 0.000 2.106 43 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 43 E C 2.279 178.853 176.600 -0.044 0.000 0.984 43 E CA 1.303 57.662 56.400 -0.068 0.000 0.806 43 E CB -0.155 29.511 29.700 -0.057 0.000 0.750 43 E HN 0.468 nan 8.360 nan 0.000 0.458 44 A N -0.139 122.668 122.820 -0.021 0.000 2.067 44 A HA 0.098 4.418 4.320 -0.000 0.000 0.219 44 A C 1.759 179.329 177.584 -0.024 0.000 1.158 44 A CA 1.652 53.698 52.037 0.015 0.000 0.661 44 A CB -0.100 18.956 19.000 0.094 0.000 0.801 44 A HN 0.336 nan 8.150 nan 0.000 0.452 45 G N -3.018 105.741 108.800 -0.069 0.000 2.198 45 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.156 45 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.156 45 G C -0.055 174.699 174.900 -0.243 0.000 1.012 45 G CA -0.308 44.701 45.100 -0.151 0.000 0.692 45 G HN 0.228 nan 8.290 nan 0.000 0.492 46 F N 1.566 121.385 119.950 -0.217 0.000 2.484 46 F HA 0.485 5.012 4.527 -0.000 0.000 0.360 46 F C 1.605 177.206 175.800 -0.331 0.000 1.101 46 F CA 0.341 58.262 58.000 -0.130 0.000 1.251 46 F CB 0.704 39.658 39.000 -0.076 0.000 1.132 46 F HN 0.101 nan 8.300 nan 0.000 0.570 47 H N 1.140 120.260 119.070 0.083 0.000 3.058 47 H HA 0.082 4.638 4.556 -0.000 0.000 0.266 47 H C -0.540 174.937 175.328 0.248 0.000 1.135 47 H CA 0.095 56.116 56.048 -0.045 0.000 1.174 47 H CB 0.376 29.738 29.762 -0.666 0.000 1.581 47 H HN 0.609 nan 8.280 nan 0.000 0.553 48 H N 0.372 119.644 119.070 0.336 0.000 2.727 48 H HA 0.438 4.994 4.556 -0.000 0.000 0.330 48 H C -1.023 174.533 175.328 0.379 0.000 0.986 48 H CA -0.535 55.746 56.048 0.388 0.000 1.251 48 H CB 0.897 30.832 29.762 0.288 0.000 1.493 48 H HN 0.008 nan 8.280 nan 0.000 0.515 49 I N 4.911 125.872 120.570 0.651 0.000 2.406 49 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 49 I C -0.645 175.688 176.117 0.360 0.000 0.999 49 I CA -0.605 60.975 61.300 0.466 0.000 1.124 49 I CB 1.828 40.106 38.000 0.464 0.000 1.289 49 I HN 0.610 nan 8.210 nan 0.000 0.441 50 D N 5.107 125.637 120.400 0.216 0.000 2.344 50 D HA 0.471 5.111 4.640 -0.000 0.000 0.239 50 D C -1.038 175.340 176.300 0.130 0.000 1.064 50 D CA 0.176 54.246 54.000 0.116 0.000 0.829 50 D CB 2.017 42.888 40.800 0.118 0.000 1.129 50 D HN 0.514 nan 8.370 nan 0.000 0.506 51 S N 1.877 117.603 115.700 0.043 0.000 2.998 51 S HA 0.942 5.412 4.470 -0.000 0.000 0.321 51 S C -1.717 172.765 174.600 -0.197 0.000 1.171 51 S CA -0.148 58.162 58.200 0.183 0.000 0.882 51 S CB 1.492 64.886 63.200 0.324 0.000 1.301 51 S HN 0.748 nan 8.310 nan 0.000 0.629 52 A N -0.322 122.285 122.820 -0.355 0.000 2.583 52 A HA 0.479 4.799 4.320 -0.000 0.000 0.292 52 A C 0.142 177.619 177.584 -0.178 0.000 1.045 52 A CA -0.102 51.664 52.037 -0.452 0.000 0.672 52 A CB -0.119 18.256 19.000 -1.043 0.000 1.283 52 A HN 0.977 nan 8.150 nan 0.000 0.419 53 H N 0.421 119.467 119.070 -0.040 0.000 2.353 53 H HA -0.114 4.442 4.556 -0.000 0.000 0.300 53 H C 1.715 177.017 175.328 -0.044 0.000 1.090 53 H CA 2.774 58.844 56.048 0.037 0.000 1.327 53 H CB 0.330 30.177 29.762 0.142 0.000 1.383 53 H HN 0.430 nan 8.280 nan 0.000 0.508 54 V N 1.300 121.088 119.914 -0.210 0.000 3.026 54 V HA -0.215 3.905 4.120 -0.000 0.000 0.265 54 V C 1.493 177.468 176.094 -0.198 0.000 1.121 54 V CA 1.177 63.221 62.300 -0.428 0.000 1.142 54 V CB -0.888 30.419 31.823 -0.859 0.000 0.730 54 V HN 0.425 nan 8.190 nan 0.000 0.503 55 Y N 0.095 120.289 120.300 -0.178 0.000 2.561 55 Y HA 0.157 4.707 4.550 -0.000 0.000 0.291 55 Y C 1.637 177.458 175.900 -0.132 0.000 1.141 55 Y CA 0.047 58.063 58.100 -0.140 0.000 1.303 55 Y CB -1.251 37.175 38.460 -0.056 0.000 1.015 55 Y HN 0.564 nan 8.280 nan 0.000 0.547 56 N N 1.506 120.187 118.700 -0.030 0.000 2.725 56 N HA -0.256 4.484 4.740 -0.000 0.000 0.251 56 N C -0.353 175.163 175.510 0.011 0.000 1.031 56 N CA 0.969 53.978 53.050 -0.068 0.000 0.720 56 N CB -1.326 37.108 38.487 -0.087 0.000 0.930 56 N HN 0.581 nan 8.380 nan 0.000 0.543 57 N N -1.910 116.829 118.700 0.065 0.000 2.036 57 N HA 0.108 4.848 4.740 -0.000 0.000 0.228 57 N C 0.622 176.187 175.510 0.090 0.000 1.368 57 N CA 0.103 53.204 53.050 0.084 0.000 0.846 57 N CB -0.020 38.542 38.487 0.125 0.000 1.145 57 N HN 0.387 nan 8.380 nan 0.000 0.502 58 E N 0.933 121.190 120.200 0.095 0.000 2.209 58 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 58 E C 1.164 177.777 176.600 0.023 0.000 0.993 58 E CA 1.056 57.510 56.400 0.090 0.000 0.819 58 E CB 0.101 29.876 29.700 0.125 0.000 0.745 58 E HN 0.578 nan 8.360 nan 0.000 0.477 59 E N 0.584 120.796 120.200 0.021 0.000 2.051 59 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 59 E C 1.954 178.547 176.600 -0.012 0.000 0.991 59 E CA 1.154 57.553 56.400 -0.002 0.000 0.799 59 E CB 0.206 29.909 29.700 0.005 0.000 0.748 59 E HN 0.130 nan 8.360 nan 0.000 0.449 60 Q N -0.118 119.686 119.800 0.006 0.000 2.049 60 Q HA -0.084 4.256 4.340 -0.000 0.000 0.198 60 Q C 2.231 178.227 176.000 -0.007 0.000 0.971 60 Q CA 1.157 56.961 55.803 0.001 0.000 0.833 60 Q CB -0.273 28.476 28.738 0.018 0.000 0.896 60 Q HN 0.149 nan 8.270 nan 0.000 0.434 61 V N 0.439 120.364 119.914 0.017 0.000 2.332 61 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 61 V C 2.113 178.166 176.094 -0.068 0.000 1.055 61 V CA 2.041 64.354 62.300 0.022 0.000 1.038 61 V CB -1.337 30.555 31.823 0.115 0.000 0.651 61 V HN 0.554 nan 8.190 nan 0.000 0.450 62 G N -0.311 108.418 108.800 -0.117 0.000 2.418 62 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 62 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 62 G C 1.571 176.398 174.900 -0.120 0.000 1.158 62 G CA 1.091 46.081 45.100 -0.183 0.000 0.771 62 G HN 0.437 nan 8.290 nan 0.000 0.545 63 L N 1.463 122.640 121.223 -0.077 0.000 2.012 63 L HA 0.099 4.439 4.340 -0.000 0.000 0.210 63 L C 3.079 179.914 176.870 -0.058 0.000 1.073 63 L CA 2.226 57.030 54.840 -0.059 0.000 0.748 63 L CB -0.811 41.223 42.059 -0.041 0.000 0.891 63 L HN 0.240 nan 8.230 nan 0.000 0.431 64 A N -0.280 122.507 122.820 -0.054 0.000 1.883 64 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 64 A C 2.291 179.840 177.584 -0.058 0.000 1.186 64 A CA 2.245 54.249 52.037 -0.054 0.000 0.624 64 A CB -0.907 18.063 19.000 -0.050 0.000 0.822 64 A HN 0.527 nan 8.150 nan 0.000 0.444 65 I N -1.091 119.438 120.570 -0.068 0.000 2.179 65 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 65 I C 2.741 178.816 176.117 -0.070 0.000 1.088 65 I CA 1.421 62.679 61.300 -0.069 0.000 1.357 65 I CB -0.355 37.581 38.000 -0.107 0.000 1.051 65 I HN 0.281 nan 8.210 nan 0.000 0.409 66 R N -0.059 120.391 120.500 -0.084 0.000 2.148 66 R HA -0.128 4.212 4.340 -0.000 0.000 0.227 66 R C 2.507 178.777 176.300 -0.051 0.000 1.103 66 R CA 1.332 57.389 56.100 -0.072 0.000 0.983 66 R CB -0.300 29.954 30.300 -0.078 0.000 0.874 66 R HN 0.290 nan 8.270 nan 0.000 0.451 67 S N 0.712 116.383 115.700 -0.048 0.000 2.345 67 S HA -0.087 4.383 4.470 -0.000 0.000 0.219 67 S C 1.746 176.325 174.600 -0.034 0.000 1.031 67 S CA 1.011 59.188 58.200 -0.039 0.000 0.984 67 S CB 0.113 63.289 63.200 -0.040 0.000 0.874 67 S HN 0.076 nan 8.310 nan 0.000 0.451 68 K N 1.060 121.437 120.400 -0.038 0.000 2.209 68 K HA 0.072 4.392 4.320 -0.000 0.000 0.204 68 K C 1.902 178.489 176.600 -0.021 0.000 1.048 68 K CA 0.874 57.141 56.287 -0.033 0.000 0.940 68 K CB -0.527 31.948 32.500 -0.041 0.000 0.729 68 K HN 0.520 nan 8.250 nan 0.000 0.451 69 I N 0.236 120.792 120.570 -0.022 0.000 2.480 69 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 69 I C 2.303 178.413 176.117 -0.012 0.000 1.124 69 I CA 0.585 61.877 61.300 -0.013 0.000 1.444 69 I CB -0.262 37.725 38.000 -0.021 0.000 1.098 69 I HN -0.014 nan 8.210 nan 0.000 0.428 70 A N 1.614 124.422 122.820 -0.019 0.000 1.877 70 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 70 A C 1.708 179.286 177.584 -0.011 0.000 1.186 70 A CA 2.259 54.286 52.037 -0.016 0.000 0.620 70 A CB -0.759 18.229 19.000 -0.021 0.000 0.822 70 A HN 0.578 nan 8.150 nan 0.000 0.443 71 D N -2.268 118.124 120.400 -0.013 0.000 2.336 71 D HA 0.321 4.961 4.640 -0.000 0.000 0.229 71 D C 1.062 177.359 176.300 -0.004 0.000 1.061 71 D CA 0.844 54.838 54.000 -0.009 0.000 0.875 71 D CB -0.553 40.240 40.800 -0.012 0.000 0.904 71 D HN 0.793 nan 8.370 nan 0.000 0.525 72 G N -0.436 108.364 108.800 -0.001 0.000 2.148 72 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.254 72 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.254 72 G C 1.272 176.178 174.900 0.010 0.000 0.981 72 G CA 0.456 45.560 45.100 0.007 0.000 0.670 72 G HN 0.328 nan 8.290 nan 0.000 0.528 73 S N -1.581 114.121 115.700 0.003 0.000 2.423 73 S HA 0.332 4.802 4.470 -0.000 0.000 0.231 73 S C 0.858 175.468 174.600 0.016 0.000 1.014 73 S CA 1.300 59.501 58.200 0.002 0.000 0.965 73 S CB 0.397 63.588 63.200 -0.016 0.000 0.785 73 S HN 1.485 nan 8.310 nan 0.000 0.495 74 V N 0.097 120.026 119.914 0.024 0.000 3.236 74 V HA 0.374 4.494 4.120 -0.000 0.000 0.287 74 V C -1.948 174.180 176.094 0.056 0.000 1.491 74 V CA -1.096 61.237 62.300 0.055 0.000 1.037 74 V CB 2.227 34.078 31.823 0.045 0.000 1.160 74 V HN 0.041 nan 8.190 nan 0.000 0.453 75 K N 1.699 122.150 120.400 0.086 0.000 2.118 75 K HA 0.495 4.815 4.320 -0.000 0.000 0.254 75 K C 0.607 177.260 176.600 0.088 0.000 0.961 75 K CA -0.773 55.559 56.287 0.075 0.000 0.876 75 K CB 1.646 34.194 32.500 0.080 0.000 1.077 75 K HN 0.624 nan 8.250 nan 0.000 0.440 76 R N 1.737 122.277 120.500 0.067 0.000 2.117 76 R HA -0.187 4.153 4.340 -0.000 0.000 0.243 76 R C 0.879 177.257 176.300 0.130 0.000 1.143 76 R CA 1.982 58.120 56.100 0.062 0.000 0.968 76 R CB -0.150 30.168 30.300 0.031 0.000 0.863 76 R HN 0.616 nan 8.270 nan 0.000 0.444 77 E N 0.171 120.461 120.200 0.151 0.000 2.409 77 E HA -0.075 4.275 4.350 -0.000 0.000 0.198 77 E C 0.393 177.124 176.600 0.220 0.000 1.024 77 E CA 1.074 57.583 56.400 0.181 0.000 0.861 77 E CB 0.050 29.832 29.700 0.137 0.000 0.788 77 E HN 0.386 nan 8.360 nan 0.000 0.521 78 D N -0.048 120.492 120.400 0.233 0.000 2.388 78 D HA 0.099 4.739 4.640 -0.000 0.000 0.221 78 D C -0.220 176.302 176.300 0.370 0.000 1.133 78 D CA 0.079 54.283 54.000 0.340 0.000 0.831 78 D CB 0.634 41.635 40.800 0.336 0.000 0.962 78 D HN 0.087 nan 8.370 nan 0.000 0.502 79 I N 1.163 121.905 120.570 0.287 0.000 2.447 79 I HA 0.231 4.401 4.170 -0.000 0.000 0.287 79 I C -0.774 175.532 176.117 0.316 0.000 1.023 79 I CA -0.818 60.644 61.300 0.270 0.000 1.083 79 I CB 1.520 39.616 38.000 0.161 0.000 1.245 79 I HN -0.195 nan 8.210 nan 0.000 0.434 80 F N 8.646 128.725 119.950 0.214 0.000 2.313 80 F HA 0.352 4.879 4.527 -0.000 0.000 0.369 80 F C -0.859 175.044 175.800 0.171 0.000 1.109 80 F CA -0.608 57.480 58.000 0.145 0.000 1.132 80 F CB 0.537 39.560 39.000 0.039 0.000 1.291 80 F HN 0.370 nan 8.300 nan 0.000 0.496 81 Y N 4.995 125.242 120.300 -0.088 0.000 2.328 81 Y HA 0.504 5.054 4.550 -0.000 0.000 0.337 81 Y C -0.535 175.328 175.900 -0.061 0.000 1.008 81 Y CA -0.553 57.552 58.100 0.007 0.000 1.129 81 Y CB 1.178 39.620 38.460 -0.031 0.000 1.185 81 Y HN 0.500 nan 8.280 nan 0.000 0.476 82 T N 5.010 119.095 114.554 -0.783 0.000 2.797 82 T HA 0.457 4.807 4.350 -0.000 0.000 0.279 82 T C -0.817 173.460 174.700 -0.706 0.000 0.991 82 T CA -0.614 61.182 62.100 -0.507 0.000 0.979 82 T CB 1.254 70.097 68.868 -0.042 0.000 0.943 82 T HN 0.597 nan 8.240 nan 0.000 0.444 83 S N 2.263 117.811 115.700 -0.254 0.000 2.677 83 S HA 0.751 5.221 4.470 -0.000 0.000 0.304 83 S C -1.425 173.213 174.600 0.064 0.000 1.108 83 S CA -0.878 57.324 58.200 0.003 0.000 0.944 83 S CB 0.917 64.303 63.200 0.309 0.000 1.127 83 S HN 0.611 nan 8.310 nan 0.000 0.511 84 K N 1.489 121.892 120.400 0.004 0.000 2.468 84 K HA 0.422 4.742 4.320 -0.000 0.000 0.252 84 K C -1.570 174.988 176.600 -0.071 0.000 0.932 84 K CA -0.817 55.350 56.287 -0.200 0.000 0.794 84 K CB 1.945 34.230 32.500 -0.358 0.000 1.241 84 K HN 0.470 nan 8.250 nan 0.000 0.428 85 L N 3.460 124.463 121.223 -0.367 0.000 2.369 85 L HA 0.216 4.556 4.340 -0.000 0.000 0.279 85 L C -0.281 176.728 176.870 0.232 0.000 1.108 85 L CA 0.015 54.816 54.840 -0.065 0.000 0.852 85 L CB 0.204 42.139 42.059 -0.208 0.000 1.169 85 L HN 0.641 nan 8.230 nan 0.000 0.452 86 W N 4.488 125.862 121.300 0.123 0.000 2.129 86 W HA 0.078 4.738 4.660 -0.000 0.000 0.349 86 W C 0.759 177.258 176.519 -0.033 0.000 1.279 86 W CA -0.503 56.903 57.345 0.101 0.000 1.306 86 W CB 1.285 30.838 29.460 0.156 0.000 1.140 86 W HN 0.659 nan 8.180 nan 0.000 0.613 87 S N 1.626 116.342 115.700 -1.641 0.000 2.500 87 S HA -0.230 4.240 4.470 -0.000 0.000 0.239 87 S C 1.219 175.315 174.600 -0.840 0.000 0.989 87 S CA 1.344 58.640 58.200 -1.507 0.000 0.951 87 S CB -0.320 61.998 63.200 -1.471 0.000 0.759 87 S HN 0.506 nan 8.310 nan 0.000 0.523 88 N N 0.306 118.773 118.700 -0.388 0.000 2.398 88 N HA 0.077 4.817 4.740 -0.000 0.000 0.188 88 N C 0.128 175.624 175.510 -0.024 0.000 1.122 88 N CA 0.136 53.148 53.050 -0.063 0.000 0.866 88 N CB 0.007 38.595 38.487 0.168 0.000 0.970 88 N HN 0.069 nan 8.380 nan 0.000 0.462 89 S N -0.725 114.942 115.700 -0.055 0.000 2.843 89 S HA 0.202 4.672 4.470 -0.000 0.000 0.249 89 S C 0.413 175.089 174.600 0.127 0.000 1.047 89 S CA -0.596 57.632 58.200 0.047 0.000 1.042 89 S CB -0.279 62.965 63.200 0.074 0.000 0.936 89 S HN 0.432 nan 8.310 nan 0.000 0.531 90 H N 1.315 120.385 119.070 0.001 0.000 2.495 90 H HA 0.140 4.696 4.556 -0.000 0.000 0.287 90 H C 0.828 176.173 175.328 0.029 0.000 1.033 90 H CA 0.259 56.312 56.048 0.009 0.000 1.307 90 H CB 0.305 30.059 29.762 -0.013 0.000 1.401 90 H HN 0.171 nan 8.280 nan 0.000 0.555 91 R N 1.402 121.993 120.500 0.151 0.000 2.585 91 R HA -0.071 4.269 4.340 -0.000 0.000 0.275 91 R C -1.786 174.562 176.300 0.082 0.000 1.018 91 R CA -1.153 55.006 56.100 0.097 0.000 1.072 91 R CB 0.188 30.531 30.300 0.073 0.000 0.953 91 R HN 0.170 nan 8.270 nan 0.000 0.419 92 P HA -0.284 nan 4.420 nan 0.000 0.217 92 P C 0.842 178.168 177.300 0.044 0.000 1.158 92 P CA 1.484 64.614 63.100 0.050 0.000 0.887 92 P CB 0.103 31.827 31.700 0.039 0.000 0.792 93 E N -0.359 119.865 120.200 0.040 0.000 2.511 93 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 93 E C 1.454 178.076 176.600 0.038 0.000 1.066 93 E CA 0.736 57.156 56.400 0.034 0.000 0.871 93 E CB -0.745 28.973 29.700 0.029 0.000 0.863 93 E HN 0.332 nan 8.360 nan 0.000 0.520 94 L N 0.273 121.526 121.223 0.051 0.000 2.590 94 L HA 0.093 4.433 4.340 -0.000 0.000 0.227 94 L C 2.189 179.100 176.870 0.069 0.000 1.099 94 L CA -0.091 54.781 54.840 0.054 0.000 0.872 94 L CB 0.283 42.378 42.059 0.060 0.000 1.088 94 L HN -0.072 nan 8.230 nan 0.000 0.479 95 V N 0.473 120.436 119.914 0.082 0.000 2.237 95 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 95 V C 2.644 178.799 176.094 0.101 0.000 1.046 95 V CA 2.075 64.447 62.300 0.119 0.000 1.007 95 V CB -0.544 31.345 31.823 0.110 0.000 0.638 95 V HN 0.461 nan 8.190 nan 0.000 0.445 96 R N 0.391 120.919 120.500 0.047 0.000 2.081 96 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 96 R C -0.091 176.205 176.300 -0.007 0.000 1.131 96 R CA 1.824 57.926 56.100 0.004 0.000 0.960 96 R CB -1.252 29.044 30.300 -0.008 0.000 0.856 96 R HN 0.422 nan 8.270 nan 0.000 0.436 97 P HA -0.090 nan 4.420 nan 0.000 0.216 97 P C 0.734 178.030 177.300 -0.005 0.000 1.150 97 P CA 1.938 65.039 63.100 0.001 0.000 0.837 97 P CB -0.039 31.668 31.700 0.012 0.000 0.786 98 A N -0.726 122.105 122.820 0.017 0.000 1.933 98 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 98 A C 2.090 179.681 177.584 0.013 0.000 1.175 98 A CA 1.368 53.411 52.037 0.010 0.000 0.628 98 A CB -1.598 17.450 19.000 0.081 0.000 0.814 98 A HN 0.148 nan 8.150 nan 0.000 0.444 99 L N 0.245 121.444 121.223 -0.040 0.000 2.056 99 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 99 L C 2.075 178.846 176.870 -0.166 0.000 1.078 99 L CA 2.334 56.999 54.840 -0.290 0.000 0.749 99 L CB -0.861 40.869 42.059 -0.549 0.000 0.901 99 L HN 0.518 nan 8.230 nan 0.000 0.433 100 E N -0.693 119.447 120.200 -0.100 0.000 2.153 100 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 100 E C 2.264 178.843 176.600 -0.036 0.000 0.988 100 E CA 1.074 57.436 56.400 -0.063 0.000 0.811 100 E CB -0.190 29.485 29.700 -0.041 0.000 0.746 100 E HN 0.442 nan 8.360 nan 0.000 0.466 101 R N 0.539 121.025 120.500 -0.022 0.000 2.075 101 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 101 R C 2.292 178.615 176.300 0.038 0.000 1.126 101 R CA 1.389 57.494 56.100 0.008 0.000 0.963 101 R CB -0.006 30.294 30.300 -0.000 0.000 0.858 101 R HN -0.009 nan 8.270 nan 0.000 0.435 102 S N 0.941 116.667 115.700 0.043 0.000 2.368 102 S HA -0.071 4.399 4.470 -0.000 0.000 0.225 102 S C 1.853 176.470 174.600 0.029 0.000 1.030 102 S CA 1.041 59.298 58.200 0.094 0.000 0.999 102 S CB -0.128 63.155 63.200 0.139 0.000 0.844 102 S HN 0.279 nan 8.310 nan 0.000 0.459 103 L N 1.073 122.281 121.223 -0.025 0.000 2.083 103 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 103 L C 2.514 179.353 176.870 -0.051 0.000 1.083 103 L CA 1.202 56.007 54.840 -0.057 0.000 0.752 103 L CB -0.346 41.669 42.059 -0.073 0.000 0.899 103 L HN 0.256 nan 8.230 nan 0.000 0.433 104 K N 0.407 120.790 120.400 -0.027 0.000 2.057 104 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 104 K C 1.779 178.368 176.600 -0.017 0.000 1.050 104 K CA 1.541 57.815 56.287 -0.021 0.000 0.935 104 K CB 0.000 32.496 32.500 -0.007 0.000 0.715 104 K HN 0.373 nan 8.250 nan 0.000 0.439 105 N N 0.129 118.829 118.700 0.001 0.000 2.120 105 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 105 N C 1.626 177.117 175.510 -0.031 0.000 1.024 105 N CA 0.929 53.981 53.050 0.005 0.000 0.852 105 N CB 0.017 38.531 38.487 0.044 0.000 1.003 105 N HN 0.093 nan 8.380 nan 0.000 0.424 106 L N 0.584 121.770 121.223 -0.062 0.000 2.313 106 L HA -0.002 4.338 4.340 -0.000 0.000 0.214 106 L C 0.396 177.185 176.870 -0.134 0.000 1.119 106 L CA 0.515 55.273 54.840 -0.136 0.000 0.809 106 L CB -0.146 41.776 42.059 -0.228 0.000 0.933 106 L HN 0.177 nan 8.230 nan 0.000 0.449 107 Q N 0.176 119.917 119.800 -0.098 0.000 2.475 107 Q HA -0.190 4.150 4.340 -0.000 0.000 0.280 107 Q C -0.662 175.267 176.000 -0.119 0.000 1.234 107 Q CA 0.409 56.160 55.803 -0.088 0.000 0.873 107 Q CB -1.591 27.104 28.738 -0.072 0.000 1.256 107 Q HN 0.444 nan 8.270 nan 0.000 0.475 108 L N -0.859 120.273 121.223 -0.152 0.000 2.333 108 L HA 0.338 4.678 4.340 -0.000 0.000 0.269 108 L C 0.962 177.732 176.870 -0.166 0.000 1.010 108 L CA -0.918 53.798 54.840 -0.206 0.000 0.818 108 L CB 1.187 43.062 42.059 -0.308 0.000 1.306 108 L HN -0.063 nan 8.230 nan 0.000 0.430 109 D N -0.016 120.278 120.400 -0.176 0.000 2.249 109 D HA 0.010 4.650 4.640 -0.000 0.000 0.205 109 D C -0.592 175.725 176.300 0.029 0.000 0.962 109 D CA 1.367 55.339 54.000 -0.048 0.000 0.860 109 D CB 0.280 41.110 40.800 0.050 0.000 0.955 109 D HN 0.414 nan 8.370 nan 0.000 0.505 110 Y N -1.961 118.297 120.300 -0.071 0.000 2.677 110 Y HA 0.463 5.013 4.550 -0.000 0.000 0.334 110 Y C -1.079 174.783 175.900 -0.064 0.000 1.196 110 Y CA -1.839 56.211 58.100 -0.084 0.000 1.059 110 Y CB 0.728 39.134 38.460 -0.091 0.000 1.315 110 Y HN -0.236 nan 8.280 nan 0.000 0.455 111 V N -1.215 118.780 119.914 0.134 0.000 2.630 111 V HA 0.518 4.638 4.120 -0.000 0.000 0.305 111 V C -0.363 175.797 176.094 0.110 0.000 1.046 111 V CA -0.446 61.927 62.300 0.122 0.000 0.934 111 V CB 1.844 33.737 31.823 0.116 0.000 1.003 111 V HN 0.928 nan 8.190 nan 0.000 0.451 112 D N 1.695 122.036 120.400 -0.097 0.000 2.234 112 D HA 0.187 4.827 4.640 -0.000 0.000 0.205 112 D C 0.049 176.048 176.300 -0.501 0.000 0.962 112 D CA 1.168 54.909 54.000 -0.432 0.000 0.855 112 D CB 0.233 40.423 40.800 -1.017 0.000 0.951 112 D HN 0.458 nan 8.370 nan 0.000 0.500 113 L N -0.437 120.584 121.223 -0.338 0.000 2.482 113 L HA 0.428 4.768 4.340 -0.000 0.000 0.263 113 L C -2.219 174.691 176.870 0.067 0.000 0.957 113 L CA -1.116 53.663 54.840 -0.102 0.000 0.836 113 L CB 1.746 43.804 42.059 -0.001 0.000 1.324 113 L HN -0.178 nan 8.230 nan 0.000 0.406 114 Y N 4.971 125.237 120.300 -0.056 0.000 2.338 114 Y HA 0.758 5.308 4.550 -0.000 0.000 0.333 114 Y C -1.521 174.384 175.900 0.008 0.000 0.968 114 Y CA -1.051 57.030 58.100 -0.032 0.000 1.123 114 Y CB 1.481 39.919 38.460 -0.035 0.000 1.165 114 Y HN 0.575 nan 8.280 nan 0.000 0.452 115 L N 6.267 127.342 121.223 -0.247 0.000 2.333 115 L HA 0.567 4.907 4.340 -0.000 0.000 0.269 115 L C -0.512 176.207 176.870 -0.252 0.000 1.010 115 L CA -1.154 53.581 54.840 -0.174 0.000 0.818 115 L CB 2.330 44.336 42.059 -0.088 0.000 1.306 115 L HN 0.508 nan 8.230 nan 0.000 0.430 116 I N 1.317 121.836 120.570 -0.085 0.000 2.363 116 I HA 0.007 4.177 4.170 -0.000 0.000 0.292 116 I C 1.225 177.435 176.117 0.154 0.000 1.075 116 I CA 0.125 61.440 61.300 0.025 0.000 1.333 116 I CB 0.748 38.795 38.000 0.078 0.000 1.415 116 I HN 0.708 nan 8.210 nan 0.000 0.502 117 H N 5.904 125.046 119.070 0.121 0.000 2.321 117 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 117 H C -0.295 175.240 175.328 0.345 0.000 1.087 117 H CA 1.132 57.315 56.048 0.223 0.000 1.319 117 H CB 0.474 30.429 29.762 0.321 0.000 1.379 117 H HN 0.477 nan 8.280 nan 0.000 0.501 118 F N -0.383 119.682 119.950 0.191 0.000 2.604 118 F HA 0.255 4.782 4.527 -0.000 0.000 0.316 118 F C -2.136 173.675 175.800 0.018 0.000 1.136 118 F CA -2.730 55.278 58.000 0.014 0.000 0.989 118 F CB 1.839 40.645 39.000 -0.323 0.000 1.258 118 F HN -0.167 nan 8.300 nan 0.000 0.451 119 P HA -0.055 nan 4.420 nan 0.000 0.228 119 P C 0.039 177.132 177.300 -0.344 0.000 1.151 119 P CA 0.887 63.666 63.100 -0.536 0.000 0.770 119 P CB 0.391 31.476 31.700 -1.025 0.000 0.786 120 V N 0.935 120.649 119.914 -0.333 0.000 2.465 120 V HA 0.158 4.278 4.120 -0.000 0.000 0.279 120 V C 0.681 176.801 176.094 0.043 0.000 1.045 120 V CA -0.106 62.162 62.300 -0.053 0.000 0.938 120 V CB 1.213 33.133 31.823 0.161 0.000 0.986 120 V HN 0.031 nan 8.190 nan 0.000 0.467 121 S N 3.683 119.443 115.700 0.100 0.000 2.617 121 S HA 0.766 5.236 4.470 -0.000 0.000 0.283 121 S C -0.188 174.477 174.600 0.109 0.000 1.189 121 S CA -0.633 57.564 58.200 -0.004 0.000 1.036 121 S CB 1.845 65.131 63.200 0.144 0.000 1.014 121 S HN 0.833 nan 8.310 nan 0.000 0.522 122 V N -0.864 119.047 119.914 -0.006 0.000 3.102 122 V HA 0.651 4.771 4.120 -0.000 0.000 0.312 122 V C -0.724 175.405 176.094 0.059 0.000 1.135 122 V CA -1.386 60.978 62.300 0.106 0.000 1.022 122 V CB 1.253 33.164 31.823 0.146 0.000 1.056 122 V HN 0.575 nan 8.190 nan 0.000 0.436 123 K N 1.917 122.362 120.400 0.075 0.000 2.489 123 K HA 0.294 4.614 4.320 -0.000 0.000 0.278 123 K C -2.456 174.182 176.600 0.064 0.000 1.000 123 K CA -1.151 55.174 56.287 0.064 0.000 1.012 123 K CB 0.069 32.603 32.500 0.056 0.000 0.903 123 K HN 0.576 nan 8.250 nan 0.000 0.485 124 P HA 0.153 nan 4.420 nan 0.000 0.269 124 P C -0.116 177.226 177.300 0.070 0.000 1.209 124 P CA 0.225 63.362 63.100 0.061 0.000 0.776 124 P CB 0.692 32.423 31.700 0.052 0.000 0.876 125 G N 1.119 109.968 108.800 0.083 0.000 2.361 125 G HA2 0.070 4.030 3.960 -0.000 0.000 0.305 125 G HA3 0.070 4.030 3.960 -0.000 0.000 0.305 125 G C 0.286 175.251 174.900 0.108 0.000 1.367 125 G CA -0.352 44.797 45.100 0.082 0.000 0.951 125 G HN 0.363 nan 8.290 nan 0.000 0.615 126 E N -0.022 120.236 120.200 0.096 0.000 2.106 126 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 126 E C 1.101 177.776 176.600 0.125 0.000 0.984 126 E CA 1.572 58.039 56.400 0.112 0.000 0.806 126 E CB 0.011 29.760 29.700 0.082 0.000 0.750 126 E HN 0.568 nan 8.360 nan 0.000 0.458 127 E N -0.287 119.975 120.200 0.105 0.000 2.366 127 E HA -0.009 4.341 4.350 -0.000 0.000 0.266 127 E C 1.062 177.762 176.600 0.166 0.000 1.015 127 E CA 0.422 56.884 56.400 0.103 0.000 0.906 127 E CB 1.156 30.903 29.700 0.078 0.000 0.979 127 E HN 0.100 nan 8.360 nan 0.000 0.443 128 V N 3.057 123.064 119.914 0.155 0.000 2.719 128 V HA 0.121 4.241 4.120 -0.000 0.000 0.252 128 V C 1.083 177.439 176.094 0.438 0.000 1.065 128 V CA 0.980 63.438 62.300 0.263 0.000 1.086 128 V CB -0.416 31.317 31.823 -0.150 0.000 0.700 128 V HN 0.611 nan 8.190 nan 0.000 0.467 129 I N 3.437 124.161 120.570 0.256 0.000 2.862 129 I HA 0.347 4.517 4.170 -0.000 0.000 0.285 129 I C -2.575 173.606 176.117 0.107 0.000 1.339 129 I CA -1.644 59.806 61.300 0.250 0.000 1.002 129 I CB 1.647 39.775 38.000 0.213 0.000 1.618 129 I HN 0.165 nan 8.210 nan 0.000 0.593 130 P HA 0.181 nan 4.420 nan 0.000 0.271 130 P C -0.899 176.380 177.300 -0.036 0.000 1.216 130 P CA -0.013 63.106 63.100 0.032 0.000 0.771 130 P CB 1.185 32.914 31.700 0.047 0.000 0.864 131 K N 1.579 121.953 120.400 -0.044 0.000 2.435 131 K HA 0.341 4.661 4.320 -0.000 0.000 0.251 131 K C -0.145 176.422 176.600 -0.055 0.000 0.954 131 K CA -0.783 55.457 56.287 -0.078 0.000 0.820 131 K CB 1.407 33.858 32.500 -0.081 0.000 1.292 131 K HN 0.452 nan 8.250 nan 0.000 0.436 132 D N -0.245 120.118 120.400 -0.062 0.000 2.478 132 D HA -0.038 4.602 4.640 -0.000 0.000 0.269 132 D C 0.892 177.172 176.300 -0.032 0.000 1.232 132 D CA -0.371 53.606 54.000 -0.038 0.000 1.059 132 D CB 0.388 41.168 40.800 -0.032 0.000 1.104 132 D HN 0.652 nan 8.370 nan 0.000 0.566 133 E N -0.562 119.625 120.200 -0.022 0.000 2.110 133 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 133 E C 0.764 177.350 176.600 -0.023 0.000 0.988 133 E CA 0.879 57.267 56.400 -0.019 0.000 0.804 133 E CB -0.504 29.188 29.700 -0.012 0.000 0.745 133 E HN 0.311 nan 8.360 nan 0.000 0.458 134 N N 0.598 119.283 118.700 -0.024 0.000 2.449 134 N HA 0.033 4.773 4.740 -0.000 0.000 0.191 134 N C 0.934 176.421 175.510 -0.037 0.000 1.161 134 N CA 0.938 53.973 53.050 -0.025 0.000 0.863 134 N CB 0.989 39.465 38.487 -0.018 0.000 0.980 134 N HN 0.491 nan 8.380 nan 0.000 0.458 135 G N 0.637 109.409 108.800 -0.046 0.000 2.159 135 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.256 135 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.256 135 G C 0.001 174.850 174.900 -0.085 0.000 0.977 135 G CA 0.063 45.126 45.100 -0.063 0.000 0.652 135 G HN 0.171 nan 8.290 nan 0.000 0.531 136 K N 0.405 120.755 120.400 -0.082 0.000 2.144 136 K HA 0.539 4.859 4.320 -0.000 0.000 0.270 136 K C 1.095 177.576 176.600 -0.197 0.000 1.005 136 K CA -0.866 55.353 56.287 -0.113 0.000 0.932 136 K CB 1.187 33.651 32.500 -0.059 0.000 1.021 136 K HN 0.315 nan 8.250 nan 0.000 0.462 137 I N 2.385 122.743 120.570 -0.353 0.000 2.648 137 I HA -0.071 4.099 4.170 -0.000 0.000 0.284 137 I C 0.596 176.367 176.117 -0.576 0.000 1.153 137 I CA -0.122 60.857 61.300 -0.535 0.000 1.426 137 I CB 0.207 37.683 38.000 -0.873 0.000 1.381 137 I HN 0.220 nan 8.210 nan 0.000 0.571 138 L N 7.417 128.446 121.223 -0.324 0.000 2.375 138 L HA 0.228 4.568 4.340 -0.000 0.000 0.276 138 L C -0.251 176.558 176.870 -0.100 0.000 1.162 138 L CA -0.300 54.445 54.840 -0.158 0.000 0.991 138 L CB -0.637 41.392 42.059 -0.050 0.000 1.315 138 L HN 0.360 nan 8.230 nan 0.000 0.431 139 F N 0.857 120.857 119.950 0.082 0.000 2.490 139 F HA 0.177 4.704 4.527 -0.000 0.000 0.336 139 F C 0.762 176.599 175.800 0.062 0.000 1.178 139 F CA -0.041 58.014 58.000 0.092 0.000 1.301 139 F CB 0.377 39.433 39.000 0.093 0.000 1.175 139 F HN 0.331 nan 8.300 nan 0.000 0.593 140 D N -0.935 119.630 120.400 0.275 0.000 2.477 140 D HA 0.421 5.061 4.640 -0.000 0.000 0.234 140 D C -1.308 175.068 176.300 0.127 0.000 1.048 140 D CA -0.443 53.649 54.000 0.154 0.000 0.959 140 D CB 1.891 42.755 40.800 0.106 0.000 1.408 140 D HN 0.386 nan 8.370 nan 0.000 0.496 141 T N 0.944 115.549 114.554 0.086 0.000 2.786 141 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 141 T C -0.880 173.852 174.700 0.053 0.000 0.992 141 T CA -0.491 61.642 62.100 0.055 0.000 0.954 141 T CB 0.923 69.812 68.868 0.036 0.000 0.934 141 T HN 0.172 nan 8.240 nan 0.000 0.440 142 V N 2.743 122.687 119.914 0.051 0.000 2.808 142 V HA 0.340 4.460 4.120 -0.000 0.000 0.308 142 V C -0.618 175.486 176.094 0.016 0.000 1.099 142 V CA -1.152 61.179 62.300 0.051 0.000 0.920 142 V CB 2.272 34.156 31.823 0.101 0.000 1.014 142 V HN 0.800 nan 8.190 nan 0.000 0.425 143 D N 3.398 123.805 120.400 0.012 0.000 2.342 143 D HA 0.168 4.808 4.640 -0.000 0.000 0.260 143 D C 1.077 177.376 176.300 -0.002 0.000 1.278 143 D CA 0.187 54.185 54.000 -0.003 0.000 0.910 143 D CB 1.054 41.858 40.800 0.008 0.000 1.079 143 D HN 0.497 nan 8.370 nan 0.000 0.496 144 L N 2.974 124.177 121.223 -0.033 0.000 2.261 144 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 144 L C 2.344 179.260 176.870 0.077 0.000 1.114 144 L CA 0.513 55.339 54.840 -0.022 0.000 0.777 144 L CB -0.201 41.816 42.059 -0.070 0.000 0.910 144 L HN 0.546 nan 8.230 nan 0.000 0.440 145 C N -0.520 118.819 119.300 0.064 0.000 2.440 145 C HA -0.105 4.355 4.460 -0.000 0.000 0.278 145 C C 3.091 178.165 174.990 0.140 0.000 1.295 145 C CA 0.727 59.815 59.018 0.117 0.000 1.738 145 C CB -0.899 26.879 27.740 0.063 0.000 1.987 145 C HN 0.629 nan 8.230 nan 0.000 0.492 146 A N 0.250 123.120 122.820 0.084 0.000 1.898 146 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 146 A C 2.190 179.820 177.584 0.077 0.000 1.181 146 A CA 2.376 54.454 52.037 0.069 0.000 0.620 146 A CB -1.028 18.000 19.000 0.046 0.000 0.819 146 A HN 0.549 nan 8.150 nan 0.000 0.442 147 T N -1.333 113.269 114.554 0.080 0.000 2.746 147 T HA -0.191 4.158 4.350 -0.000 0.000 0.267 147 T C 1.638 176.406 174.700 0.113 0.000 1.039 147 T CA 1.152 63.295 62.100 0.071 0.000 1.142 147 T CB -0.358 68.510 68.868 -0.000 0.000 0.866 147 T HN 0.687 nan 8.240 nan 0.000 0.444 148 W N 2.035 123.333 121.300 -0.003 0.000 2.363 148 W HA -0.119 4.541 4.660 -0.000 0.000 0.296 148 W C 1.872 178.413 176.519 0.037 0.000 1.212 148 W CA 1.202 58.556 57.345 0.015 0.000 1.260 148 W CB -0.104 29.367 29.460 0.018 0.000 1.131 148 W HN 0.428 nan 8.180 nan 0.000 0.530 149 E N 0.147 120.374 120.200 0.046 0.000 2.153 149 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 149 E C 2.342 178.889 176.600 -0.089 0.000 0.988 149 E CA 1.292 57.672 56.400 -0.034 0.000 0.811 149 E CB -0.323 29.397 29.700 0.033 0.000 0.746 149 E HN 0.221 nan 8.360 nan 0.000 0.466 150 A N 0.905 123.689 122.820 -0.059 0.000 1.929 150 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 150 A C 2.109 179.637 177.584 -0.094 0.000 1.176 150 A CA 0.942 52.953 52.037 -0.044 0.000 0.628 150 A CB -0.191 18.811 19.000 0.005 0.000 0.816 150 A HN 0.104 nan 8.150 nan 0.000 0.444 151 M N -0.137 119.346 119.600 -0.196 0.000 2.117 151 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 151 M C 1.877 177.983 176.300 -0.324 0.000 1.065 151 M CA 1.520 56.650 55.300 -0.282 0.000 1.114 151 M CB -1.475 30.775 32.600 -0.582 0.000 1.361 151 M HN 0.534 nan 8.290 nan 0.000 0.408 152 E N 0.205 120.159 120.200 -0.410 0.000 2.118 152 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 152 E C 1.995 178.588 176.600 -0.012 0.000 0.992 152 E CA 1.122 57.432 56.400 -0.150 0.000 0.804 152 E CB -0.139 29.497 29.700 -0.108 0.000 0.741 152 E HN 0.523 nan 8.360 nan 0.000 0.458 153 K N 0.061 120.431 120.400 -0.050 0.000 2.211 153 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 153 K C 2.150 178.735 176.600 -0.025 0.000 1.050 153 K CA 0.874 57.152 56.287 -0.016 0.000 0.945 153 K CB -0.041 32.447 32.500 -0.020 0.000 0.732 153 K HN 0.164 nan 8.250 nan 0.000 0.451 154 C N 1.027 120.297 119.300 -0.050 0.000 2.440 154 C HA -0.051 4.409 4.460 -0.000 0.000 0.278 154 C C 2.551 177.498 174.990 -0.071 0.000 1.295 154 C CA 0.529 59.511 59.018 -0.060 0.000 1.738 154 C CB -0.397 27.305 27.740 -0.062 0.000 1.987 154 C HN 0.480 nan 8.230 nan 0.000 0.492 155 K N 0.859 121.208 120.400 -0.085 0.000 2.062 155 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 155 K C 1.425 177.980 176.600 -0.076 0.000 1.051 155 K CA 1.564 57.775 56.287 -0.126 0.000 0.941 155 K CB -0.203 32.145 32.500 -0.254 0.000 0.719 155 K HN 0.344 nan 8.250 nan 0.000 0.440 156 D N 0.424 120.830 120.400 0.010 0.000 2.219 156 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 156 D C 1.483 177.786 176.300 0.004 0.000 0.970 156 D CA 1.071 55.099 54.000 0.046 0.000 0.851 156 D CB 0.086 40.944 40.800 0.097 0.000 0.943 156 D HN 0.372 nan 8.370 nan 0.000 0.488 157 A N -0.220 122.591 122.820 -0.015 0.000 2.206 157 A HA 0.339 4.659 4.320 -0.000 0.000 0.211 157 A C 1.847 179.411 177.584 -0.033 0.000 1.158 157 A CA 1.208 53.232 52.037 -0.021 0.000 0.761 157 A CB -0.160 18.825 19.000 -0.024 0.000 0.801 157 A HN 0.249 nan 8.150 nan 0.000 0.473 158 G N -1.146 107.623 108.800 -0.052 0.000 2.179 158 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 158 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 158 G C 0.803 175.667 174.900 -0.061 0.000 0.977 158 G CA 0.507 45.562 45.100 -0.075 0.000 0.641 158 G HN 0.448 nan 8.290 nan 0.000 0.533 159 L N -0.175 121.017 121.223 -0.051 0.000 2.313 159 L HA 0.438 4.778 4.340 -0.000 0.000 0.214 159 L C 1.566 178.411 176.870 -0.043 0.000 1.119 159 L CA 1.212 56.029 54.840 -0.039 0.000 0.809 159 L CB -0.100 41.906 42.059 -0.088 0.000 0.933 159 L HN 0.592 nan 8.230 nan 0.000 0.449 160 A N -0.988 121.785 122.820 -0.078 0.000 2.381 160 A HA 0.426 4.746 4.320 -0.000 0.000 0.299 160 A C 0.392 177.897 177.584 -0.132 0.000 1.049 160 A CA -0.674 51.317 52.037 -0.077 0.000 0.715 160 A CB 1.237 20.199 19.000 -0.063 0.000 1.222 160 A HN -0.172 nan 8.150 nan 0.000 0.428 161 K N 0.707 120.991 120.400 -0.194 0.000 2.097 161 K HA 0.079 4.399 4.320 -0.000 0.000 0.205 161 K C 0.343 176.823 176.600 -0.200 0.000 1.050 161 K CA 1.242 57.324 56.287 -0.342 0.000 0.938 161 K CB -0.057 32.045 32.500 -0.663 0.000 0.718 161 K HN 0.608 nan 8.250 nan 0.000 0.442 162 S N -0.037 115.584 115.700 -0.132 0.000 2.595 162 S HA 0.629 5.099 4.470 -0.000 0.000 0.281 162 S C -0.296 174.308 174.600 0.007 0.000 1.117 162 S CA -0.955 57.238 58.200 -0.011 0.000 0.873 162 S CB 2.164 65.423 63.200 0.099 0.000 1.108 162 S HN 0.241 nan 8.310 nan 0.000 0.477 163 I N -1.192 119.403 120.570 0.042 0.000 2.689 163 I HA 1.030 5.200 4.170 -0.000 0.000 0.299 163 I C 0.033 176.312 176.117 0.269 0.000 1.059 163 I CA -0.789 60.560 61.300 0.082 0.000 1.055 163 I CB 1.922 39.837 38.000 -0.140 0.000 1.243 163 I HN 0.764 nan 8.210 nan 0.000 0.425 164 G N 3.077 112.043 108.800 0.276 0.000 2.815 164 G HA2 0.723 4.683 3.960 -0.000 0.000 0.305 164 G HA3 0.723 4.683 3.960 -0.000 0.000 0.305 164 G C -1.116 173.840 174.900 0.092 0.000 1.277 164 G CA -0.204 45.035 45.100 0.232 0.000 0.795 164 G HN 1.101 nan 8.290 nan 0.000 0.528 165 V N -3.074 116.748 119.914 -0.153 0.000 3.141 165 V HA 0.955 5.075 4.120 -0.000 0.000 0.312 165 V C -0.435 175.551 176.094 -0.180 0.000 1.157 165 V CA -0.586 61.464 62.300 -0.417 0.000 1.041 165 V CB 1.419 32.435 31.823 -1.346 0.000 1.071 165 V HN 1.402 nan 8.190 nan 0.000 0.441 166 S N 0.424 116.096 115.700 -0.047 0.000 2.540 166 S HA 0.574 5.044 4.470 -0.000 0.000 0.275 166 S C -0.225 174.645 174.600 0.449 0.000 1.123 166 S CA 0.100 58.443 58.200 0.237 0.000 0.907 166 S CB 0.833 64.194 63.200 0.268 0.000 1.081 166 S HN 1.367 nan 8.310 nan 0.000 0.476 167 N N 0.798 119.796 118.700 0.497 0.000 2.747 167 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 167 N C -1.325 174.366 175.510 0.303 0.000 1.107 167 N CA 0.698 54.048 53.050 0.500 0.000 0.707 167 N CB -1.310 37.520 38.487 0.572 0.000 1.054 167 N HN 0.365 nan 8.380 nan 0.000 0.555 168 F N 1.292 121.259 119.950 0.029 0.000 2.399 168 F HA 0.416 4.943 4.527 -0.000 0.000 0.334 168 F C 1.168 176.961 175.800 -0.013 0.000 1.097 168 F CA -1.188 56.770 58.000 -0.071 0.000 1.076 168 F CB 0.814 39.773 39.000 -0.068 0.000 1.162 168 F HN 0.087 nan 8.300 nan 0.000 0.495 169 N N 0.386 119.080 118.700 -0.010 0.000 2.643 169 N HA 0.133 4.873 4.740 -0.000 0.000 0.305 169 N C 1.113 176.588 175.510 -0.058 0.000 1.283 169 N CA -0.354 52.690 53.050 -0.010 0.000 0.946 169 N CB -0.211 38.216 38.487 -0.100 0.000 1.149 169 N HN 0.699 nan 8.380 nan 0.000 0.600 170 H N -0.588 118.268 119.070 -0.358 0.000 2.289 170 H HA -0.144 4.412 4.556 -0.000 0.000 0.296 170 H C 1.923 176.965 175.328 -0.476 0.000 1.091 170 H CA 1.636 57.309 56.048 -0.624 0.000 1.274 170 H CB 0.231 29.328 29.762 -1.109 0.000 1.364 170 H HN 0.585 nan 8.280 nan 0.000 0.490 171 R N 0.453 120.662 120.500 -0.484 0.000 2.091 171 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 171 R C 2.609 178.723 176.300 -0.310 0.000 1.136 171 R CA 1.541 57.374 56.100 -0.445 0.000 0.959 171 R CB -0.159 29.940 30.300 -0.336 0.000 0.856 171 R HN 0.362 nan 8.270 nan 0.000 0.437 172 L N 0.514 121.574 121.223 -0.272 0.000 2.093 172 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 172 L C 2.425 179.288 176.870 -0.010 0.000 1.085 172 L CA 0.914 55.605 54.840 -0.249 0.000 0.755 172 L CB -0.298 41.417 42.059 -0.573 0.000 0.904 172 L HN 0.264 nan 8.230 nan 0.000 0.435 173 L N -0.720 120.545 121.223 0.069 0.000 2.046 173 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 173 L C 2.722 179.630 176.870 0.063 0.000 1.077 173 L CA 1.042 55.971 54.840 0.149 0.000 0.747 173 L CB -0.506 41.739 42.059 0.310 0.000 0.896 173 L HN 0.268 nan 8.230 nan 0.000 0.432 174 E N -0.223 119.964 120.200 -0.022 0.000 2.110 174 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 174 E C 2.077 178.636 176.600 -0.069 0.000 0.988 174 E CA 1.250 57.627 56.400 -0.038 0.000 0.804 174 E CB -0.226 29.353 29.700 -0.202 0.000 0.745 174 E HN 0.492 nan 8.360 nan 0.000 0.458 175 M N 0.379 119.917 119.600 -0.103 0.000 2.080 175 M HA -0.198 4.282 4.480 -0.000 0.000 0.260 175 M C 1.850 178.101 176.300 -0.082 0.000 1.068 175 M CA 1.485 56.728 55.300 -0.095 0.000 1.109 175 M CB 0.047 32.579 32.600 -0.113 0.000 1.342 175 M HN 0.005 nan 8.290 nan 0.000 0.405 176 I N 0.664 121.167 120.570 -0.111 0.000 2.193 176 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 176 I C 2.398 178.412 176.117 -0.171 0.000 1.084 176 I CA 1.304 62.469 61.300 -0.224 0.000 1.365 176 I CB -1.515 36.187 38.000 -0.497 0.000 1.064 176 I HN 0.418 nan 8.210 nan 0.000 0.410 177 L N 0.475 121.629 121.223 -0.114 0.000 2.127 177 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 177 L C 1.541 178.396 176.870 -0.024 0.000 1.089 177 L CA 1.610 56.418 54.840 -0.053 0.000 0.757 177 L CB -0.714 41.350 42.059 0.008 0.000 0.899 177 L HN 0.372 nan 8.230 nan 0.000 0.434 178 N N -0.692 117.993 118.700 -0.025 0.000 2.336 178 N HA -0.003 4.737 4.740 -0.000 0.000 0.189 178 N C 0.366 175.867 175.510 -0.015 0.000 1.113 178 N CA -0.191 52.849 53.050 -0.016 0.000 0.858 178 N CB 0.333 38.807 38.487 -0.022 0.000 0.970 178 N HN 0.167 nan 8.380 nan 0.000 0.471 179 K N 2.963 123.354 120.400 -0.016 0.000 2.451 179 K HA 0.071 4.391 4.320 -0.000 0.000 0.280 179 K C -2.283 174.326 176.600 0.016 0.000 1.020 179 K CA -1.378 54.912 56.287 0.005 0.000 1.008 179 K CB 0.536 33.054 32.500 0.030 0.000 0.917 179 K HN -0.049 nan 8.250 nan 0.000 0.478 180 P HA 0.014 nan 4.420 nan 0.000 0.268 180 P C 0.297 177.606 177.300 0.016 0.000 1.204 180 P CA 0.456 63.562 63.100 0.010 0.000 0.768 180 P CB 0.702 32.405 31.700 0.005 0.000 0.842 181 G N 1.551 110.355 108.800 0.007 0.000 2.155 181 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 181 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 181 G C 0.012 174.914 174.900 0.004 0.000 0.983 181 G CA 0.028 45.128 45.100 0.000 0.000 0.676 181 G HN 0.630 nan 8.290 nan 0.000 0.528 182 L N 0.117 121.356 121.223 0.027 0.000 2.615 182 L HA 0.335 4.675 4.340 -0.000 0.000 0.284 182 L C 1.450 178.312 176.870 -0.013 0.000 1.237 182 L CA 1.533 56.410 54.840 0.062 0.000 0.905 182 L CB 0.383 42.484 42.059 0.069 0.000 1.149 182 L HN 0.299 nan 8.230 nan 0.000 0.499 183 K N 3.959 124.321 120.400 -0.064 0.000 2.262 183 K HA 0.149 4.469 4.320 -0.000 0.000 0.200 183 K C -0.758 175.567 176.600 -0.457 0.000 1.058 183 K CA 0.486 56.551 56.287 -0.370 0.000 0.974 183 K CB 0.324 32.458 32.500 -0.611 0.000 0.910 183 K HN 0.420 nan 8.250 nan 0.000 0.484 184 Y N 1.557 121.974 120.300 0.196 0.000 2.373 184 Y HA 0.326 4.876 4.550 -0.000 0.000 0.336 184 Y C -0.460 175.670 175.900 0.384 0.000 0.979 184 Y CA -1.429 56.805 58.100 0.223 0.000 1.080 184 Y CB 1.318 39.874 38.460 0.160 0.000 1.190 184 Y HN -0.261 nan 8.280 nan 0.000 0.446 185 K N 4.555 125.176 120.400 0.368 0.000 2.219 185 K HA 0.286 4.606 4.320 -0.000 0.000 0.258 185 K C -2.467 174.301 176.600 0.280 0.000 1.008 185 K CA -1.620 54.792 56.287 0.208 0.000 0.928 185 K CB 0.181 32.728 32.500 0.079 0.000 0.983 185 K HN 0.318 nan 8.250 nan 0.000 0.484 186 P HA -0.049 nan 4.420 nan 0.000 0.275 186 P C 0.663 178.018 177.300 0.091 0.000 1.227 186 P CA -0.141 63.013 63.100 0.090 0.000 0.781 186 P CB 0.911 32.430 31.700 -0.302 0.000 0.906 187 V N 0.567 120.564 119.914 0.138 0.000 3.129 187 V HA 0.021 4.141 4.120 -0.000 0.000 0.259 187 V C 0.968 177.095 176.094 0.056 0.000 1.116 187 V CA 0.913 63.267 62.300 0.089 0.000 1.127 187 V CB -1.304 30.587 31.823 0.114 0.000 0.742 187 V HN 0.792 nan 8.190 nan 0.000 0.474 188 C N -1.067 118.266 119.300 0.054 0.000 3.321 188 C HA 0.772 5.232 4.460 -0.000 0.000 0.329 188 C C -1.045 173.956 174.990 0.018 0.000 1.394 188 C CA -0.639 58.406 59.018 0.046 0.000 1.291 188 C CB 1.098 28.889 27.740 0.085 0.000 1.606 188 C HN 0.384 nan 8.230 nan 0.000 0.463 189 N N 1.155 119.883 118.700 0.047 0.000 2.577 189 N HA 0.284 5.024 4.740 -0.000 0.000 0.275 189 N C -1.194 174.392 175.510 0.125 0.000 1.091 189 N CA 0.078 53.163 53.050 0.059 0.000 0.843 189 N CB 1.502 40.042 38.487 0.088 0.000 1.295 189 N HN 0.926 nan 8.380 nan 0.000 0.530 190 Q N 3.179 123.078 119.800 0.164 0.000 2.307 190 Q HA 0.472 4.812 4.340 -0.000 0.000 0.259 190 Q C -0.626 175.580 176.000 0.343 0.000 0.998 190 Q CA -0.405 55.546 55.803 0.247 0.000 0.923 190 Q CB 0.509 29.408 28.738 0.268 0.000 1.196 190 Q HN 0.475 nan 8.270 nan 0.000 0.416 191 V N 0.340 120.371 119.914 0.195 0.000 3.181 191 V HA 0.502 4.622 4.120 -0.000 0.000 0.308 191 V C -0.663 175.032 176.094 -0.666 0.000 1.214 191 V CA -1.262 61.026 62.300 -0.020 0.000 1.053 191 V CB 1.728 33.608 31.823 0.096 0.000 1.069 191 V HN 0.838 nan 8.190 nan 0.000 0.441 192 E N 0.163 119.722 120.200 -1.069 0.000 2.376 192 E HA 0.389 4.739 4.350 -0.000 0.000 0.266 192 E C -1.064 175.373 176.600 -0.272 0.000 1.009 192 E CA 0.007 55.858 56.400 -0.916 0.000 0.902 192 E CB 0.778 30.170 29.700 -0.513 0.000 0.972 192 E HN 0.946 nan 8.360 nan 0.000 0.439 193 C N 6.950 126.172 119.300 -0.130 0.000 2.871 193 C HA 0.507 4.967 4.460 -0.000 0.000 0.378 193 C C -1.472 173.545 174.990 0.045 0.000 1.052 193 C CA -0.336 58.639 59.018 -0.070 0.000 1.250 193 C CB 0.618 28.342 27.740 -0.027 0.000 1.689 193 C HN 0.984 nan 8.230 nan 0.000 0.506 194 H N 2.302 121.474 119.070 0.170 0.000 2.917 194 H HA 0.339 4.895 4.556 -0.000 0.000 0.299 194 H C -2.862 172.539 175.328 0.122 0.000 1.418 194 H CA -1.074 55.063 56.048 0.148 0.000 1.138 194 H CB 0.450 30.290 29.762 0.130 0.000 1.830 194 H HN 0.106 nan 8.280 nan 0.000 0.514 195 P HA -0.149 nan 4.420 nan 0.000 0.218 195 P C 0.685 178.078 177.300 0.155 0.000 1.146 195 P CA 1.567 64.625 63.100 -0.069 0.000 0.813 195 P CB -0.070 31.437 31.700 -0.322 0.000 0.778 196 Y N -3.244 117.276 120.300 0.368 0.000 2.511 196 Y HA 0.292 4.842 4.550 -0.000 0.000 0.279 196 Y C 0.725 176.750 175.900 0.207 0.000 1.157 196 Y CA -0.292 57.969 58.100 0.269 0.000 1.300 196 Y CB -0.357 38.260 38.460 0.261 0.000 1.052 196 Y HN -0.103 nan 8.280 nan 0.000 0.529 197 F N 1.297 121.196 119.950 -0.085 0.000 3.020 197 F HA 0.185 4.712 4.527 -0.000 0.000 0.389 197 F C 0.326 175.953 175.800 -0.289 0.000 1.265 197 F CA -1.052 56.789 58.000 -0.264 0.000 1.195 197 F CB 0.004 38.749 39.000 -0.425 0.000 2.250 197 F HN -0.073 nan 8.300 nan 0.000 0.627 198 N N 0.897 119.476 118.700 -0.203 0.000 2.521 198 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 198 N C 0.391 175.796 175.510 -0.175 0.000 1.146 198 N CA 0.579 53.574 53.050 -0.091 0.000 0.893 198 N CB -0.145 38.393 38.487 0.085 0.000 0.975 198 N HN 0.539 nan 8.380 nan 0.000 0.451 199 Q N -1.112 118.466 119.800 -0.370 0.000 2.437 199 Q HA -0.291 4.049 4.340 -0.000 0.000 0.274 199 Q C 0.790 176.680 176.000 -0.184 0.000 1.165 199 Q CA 0.547 56.181 55.803 -0.281 0.000 0.925 199 Q CB -1.091 27.576 28.738 -0.118 0.000 1.327 199 Q HN 0.547 nan 8.270 nan 0.000 0.505 200 R N 1.543 121.927 120.500 -0.194 0.000 2.113 200 R HA -0.166 4.174 4.340 -0.000 0.000 0.244 200 R C 1.699 177.894 176.300 -0.175 0.000 1.142 200 R CA 2.233 58.242 56.100 -0.152 0.000 0.953 200 R CB -0.037 30.180 30.300 -0.138 0.000 0.860 200 R HN 0.485 nan 8.270 nan 0.000 0.438 201 K N 0.049 120.287 120.400 -0.270 0.000 2.026 201 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 201 K C 2.125 178.565 176.600 -0.268 0.000 1.048 201 K CA 1.325 57.355 56.287 -0.428 0.000 0.929 201 K CB -0.339 31.656 32.500 -0.843 0.000 0.713 201 K HN 0.080 nan 8.250 nan 0.000 0.439 202 L N 1.383 122.566 121.223 -0.067 0.000 2.093 202 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 202 L C 2.056 179.017 176.870 0.151 0.000 1.085 202 L CA 1.158 56.120 54.840 0.204 0.000 0.755 202 L CB -0.451 41.743 42.059 0.225 0.000 0.904 202 L HN 0.086 nan 8.230 nan 0.000 0.435 203 L N -0.472 120.771 121.223 0.034 0.000 2.017 203 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 203 L C 2.084 178.957 176.870 0.005 0.000 1.073 203 L CA 1.945 56.790 54.840 0.009 0.000 0.745 203 L CB -1.093 40.939 42.059 -0.045 0.000 0.894 203 L HN 0.285 nan 8.230 nan 0.000 0.432 204 D N -0.961 119.430 120.400 -0.016 0.000 2.123 204 D HA -0.245 4.395 4.640 -0.000 0.000 0.196 204 D C 2.043 178.355 176.300 0.019 0.000 0.992 204 D CA 1.532 55.519 54.000 -0.021 0.000 0.833 204 D CB -0.292 40.479 40.800 -0.048 0.000 0.954 204 D HN 0.421 nan 8.370 nan 0.000 0.455 205 F N 1.297 121.224 119.950 -0.039 0.000 2.102 205 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 205 F C 2.334 178.147 175.800 0.021 0.000 1.105 205 F CA 1.066 59.068 58.000 0.002 0.000 1.239 205 F CB -0.485 38.540 39.000 0.042 0.000 0.991 205 F HN -0.014 nan 8.300 nan 0.000 0.474 206 C N 1.090 120.373 119.300 -0.027 0.000 2.413 206 C HA -0.174 4.285 4.460 -0.000 0.000 0.276 206 C C 2.732 177.620 174.990 -0.170 0.000 1.248 206 C CA 1.362 60.309 59.018 -0.117 0.000 1.742 206 C CB -1.127 26.630 27.740 0.028 0.000 2.017 206 C HN 0.456 nan 8.230 nan 0.000 0.481 207 K N 1.401 121.733 120.400 -0.113 0.000 2.063 207 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 207 K C 2.151 178.666 176.600 -0.141 0.000 1.048 207 K CA 1.892 58.116 56.287 -0.105 0.000 0.928 207 K CB -0.390 32.065 32.500 -0.075 0.000 0.713 207 K HN 0.648 nan 8.250 nan 0.000 0.442 208 S N 0.823 116.413 115.700 -0.184 0.000 2.469 208 S HA -0.074 4.396 4.470 -0.000 0.000 0.238 208 S C 1.333 175.793 174.600 -0.233 0.000 0.998 208 S CA 0.988 59.075 58.200 -0.188 0.000 0.957 208 S CB 0.044 63.136 63.200 -0.180 0.000 0.764 208 S HN 0.103 nan 8.310 nan 0.000 0.514 209 K N 0.721 120.936 120.400 -0.309 0.000 2.438 209 K HA 0.196 4.516 4.320 -0.000 0.000 0.205 209 K C -0.062 176.442 176.600 -0.161 0.000 1.033 209 K CA 0.464 56.594 56.287 -0.262 0.000 1.089 209 K CB -0.112 32.153 32.500 -0.392 0.000 0.857 209 K HN 0.352 nan 8.250 nan 0.000 0.522 210 D N 1.254 121.573 120.400 -0.135 0.000 2.723 210 D HA -0.191 4.449 4.640 -0.000 0.000 0.236 210 D C -0.917 175.337 176.300 -0.077 0.000 1.138 210 D CA 0.461 54.406 54.000 -0.092 0.000 0.676 210 D CB -1.383 39.373 40.800 -0.074 0.000 1.069 210 D HN 0.302 nan 8.370 nan 0.000 0.430 211 I N 0.244 120.762 120.570 -0.087 0.000 2.354 211 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 211 I C 0.660 176.759 176.117 -0.030 0.000 0.989 211 I CA -1.207 60.062 61.300 -0.051 0.000 1.188 211 I CB 1.770 39.738 38.000 -0.054 0.000 1.342 211 I HN -0.217 nan 8.210 nan 0.000 0.457 212 V N 7.175 127.084 119.914 -0.009 0.000 2.530 212 V HA 0.151 4.271 4.120 -0.000 0.000 0.282 212 V C 0.142 176.254 176.094 0.029 0.000 1.048 212 V CA -0.369 61.933 62.300 0.003 0.000 0.997 212 V CB 1.493 33.320 31.823 0.007 0.000 0.987 212 V HN 0.483 nan 8.190 nan 0.000 0.477 213 L N 6.372 127.612 121.223 0.028 0.000 2.276 213 L HA 0.531 4.871 4.340 -0.000 0.000 0.286 213 L C -0.568 176.339 176.870 0.061 0.000 1.061 213 L CA -0.180 54.689 54.840 0.049 0.000 0.807 213 L CB 1.311 43.390 42.059 0.034 0.000 1.177 213 L HN 0.442 nan 8.230 nan 0.000 0.429 214 V N 5.358 125.329 119.914 0.095 0.000 2.370 214 V HA 0.546 4.666 4.120 -0.000 0.000 0.283 214 V C 0.366 176.535 176.094 0.125 0.000 1.023 214 V CA -0.552 61.821 62.300 0.122 0.000 0.857 214 V CB 1.324 33.250 31.823 0.172 0.000 0.985 214 V HN 0.882 nan 8.190 nan 0.000 0.443 215 A N 5.751 128.632 122.820 0.100 0.000 2.289 215 A HA 0.768 5.088 4.320 -0.000 0.000 0.298 215 A C -0.703 176.981 177.584 0.166 0.000 1.208 215 A CA -0.340 51.745 52.037 0.079 0.000 0.845 215 A CB 0.246 19.282 19.000 0.061 0.000 1.125 215 A HN 0.971 nan 8.150 nan 0.000 0.517 216 Y N 0.015 120.393 120.300 0.130 0.000 2.528 216 Y HA 0.626 5.176 4.550 -0.000 0.000 0.335 216 Y C 0.551 176.529 175.900 0.130 0.000 1.093 216 Y CA -1.377 56.790 58.100 0.112 0.000 1.134 216 Y CB 0.929 39.465 38.460 0.125 0.000 1.253 216 Y HN 0.783 nan 8.280 nan 0.000 0.478 217 S N -0.414 115.524 115.700 0.396 0.000 3.587 217 S HA -0.248 4.222 4.470 -0.000 0.000 0.337 217 S C 0.976 175.707 174.600 0.218 0.000 1.119 217 S CA 0.704 59.051 58.200 0.245 0.000 0.976 217 S CB -1.667 61.739 63.200 0.343 0.000 0.922 217 S HN 1.245 nan 8.310 nan 0.000 0.503 218 A N -0.307 122.622 122.820 0.182 0.000 2.216 218 A HA 0.259 4.579 4.320 -0.000 0.000 0.214 218 A C 1.334 178.987 177.584 0.115 0.000 1.160 218 A CA 0.986 53.130 52.037 0.179 0.000 0.725 218 A CB -0.174 18.910 19.000 0.139 0.000 0.784 218 A HN 0.650 nan 8.150 nan 0.000 0.472 219 L N -1.789 119.459 121.223 0.040 0.000 3.014 219 L HA 0.351 4.691 4.340 -0.000 0.000 0.263 219 L C 1.278 178.069 176.870 -0.132 0.000 1.207 219 L CA 0.377 55.201 54.840 -0.027 0.000 1.017 219 L CB 0.208 42.260 42.059 -0.012 0.000 1.360 219 L HN 0.457 nan 8.230 nan 0.000 0.560 220 G N 0.434 109.106 108.800 -0.212 0.000 2.157 220 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.239 220 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.239 220 G C 0.276 174.724 174.900 -0.753 0.000 0.982 220 G CA 0.552 45.352 45.100 -0.500 0.000 0.650 220 G HN 0.770 nan 8.290 nan 0.000 0.527 221 S N -2.056 113.400 115.700 -0.407 0.000 3.849 221 S HA -0.145 4.325 4.470 -0.000 0.000 0.654 221 S C 0.697 175.058 174.600 -0.398 0.000 1.808 221 S CA 1.564 59.497 58.200 -0.445 0.000 1.951 221 S CB -1.295 61.562 63.200 -0.571 0.000 0.330 221 S HN 2.264 nan 8.310 nan 0.000 1.627 222 H N 0.606 119.590 119.070 -0.143 0.000 2.547 222 H HA 0.428 4.984 4.556 -0.000 0.000 0.272 222 H C 1.342 176.606 175.328 -0.107 0.000 0.989 222 H CA 0.616 56.589 56.048 -0.125 0.000 1.214 222 H CB -0.385 29.304 29.762 -0.121 0.000 1.389 222 H HN 0.807 nan 8.280 nan 0.000 0.577 223 R N 0.072 120.531 120.500 -0.068 0.000 3.758 223 R HA -0.225 4.115 4.340 -0.000 0.000 0.299 223 R C -0.435 175.965 176.300 0.168 0.000 1.182 223 R CA 0.994 57.097 56.100 0.006 0.000 0.809 223 R CB -2.024 28.236 30.300 -0.067 0.000 1.249 223 R HN 0.732 nan 8.270 nan 0.000 0.497 224 E N 1.886 122.335 120.200 0.416 0.000 2.259 224 E HA 0.096 4.446 4.350 -0.000 0.000 0.281 224 E C -0.299 176.434 176.600 0.220 0.000 1.037 224 E CA -0.237 56.297 56.400 0.223 0.000 0.854 224 E CB 0.693 30.414 29.700 0.035 0.000 1.051 224 E HN 0.141 nan 8.360 nan 0.000 0.409 225 E N 4.535 124.786 120.200 0.085 0.000 2.373 225 E HA 0.095 4.445 4.350 -0.000 0.000 0.263 225 E C -1.652 174.870 176.600 -0.130 0.000 1.073 225 E CA -1.678 54.724 56.400 0.003 0.000 0.894 225 E CB 0.785 30.470 29.700 -0.025 0.000 1.008 225 E HN 0.510 nan 8.360 nan 0.000 0.420 226 P HA 0.017 nan 4.420 nan 0.000 0.258 226 P C 0.039 177.207 177.300 -0.221 0.000 1.416 226 P CA 0.133 63.070 63.100 -0.273 0.000 0.927 226 P CB 0.005 31.498 31.700 -0.345 0.000 1.444 227 W N 0.290 121.632 121.300 0.071 0.000 2.418 227 W HA -0.006 4.654 4.660 -0.000 0.000 0.292 227 W C 0.724 177.330 176.519 0.145 0.000 1.213 227 W CA 0.197 57.617 57.345 0.124 0.000 1.283 227 W CB -0.196 29.369 29.460 0.174 0.000 1.119 227 W HN -0.283 nan 8.180 nan 0.000 0.542 228 V N 1.101 121.217 119.914 0.337 0.000 2.604 228 V HA 0.097 4.217 4.120 -0.000 0.000 0.305 228 V C -0.333 175.856 176.094 0.159 0.000 1.043 228 V CA -1.144 61.300 62.300 0.241 0.000 0.888 228 V CB 1.611 33.547 31.823 0.189 0.000 0.995 228 V HN -0.188 nan 8.190 nan 0.000 0.429 229 D N 6.837 127.327 120.400 0.150 0.000 2.382 229 D HA 0.104 4.744 4.640 -0.000 0.000 0.259 229 D C -1.181 175.178 176.300 0.098 0.000 1.224 229 D CA -1.422 52.640 54.000 0.103 0.000 0.894 229 D CB 1.972 42.829 40.800 0.094 0.000 1.127 229 D HN 0.295 nan 8.370 nan 0.000 0.487 230 P HA -0.114 nan 4.420 nan 0.000 0.222 230 P C 0.423 177.754 177.300 0.052 0.000 1.147 230 P CA 0.665 63.795 63.100 0.051 0.000 0.790 230 P CB 0.429 32.147 31.700 0.030 0.000 0.780 231 N N 0.187 118.919 118.700 0.052 0.000 2.370 231 N HA 0.013 4.753 4.740 -0.000 0.000 0.198 231 N C 0.551 176.098 175.510 0.061 0.000 1.156 231 N CA 0.218 53.295 53.050 0.045 0.000 0.839 231 N CB -0.049 38.456 38.487 0.030 0.000 0.989 231 N HN 0.274 nan 8.380 nan 0.000 0.468 232 S N 0.858 116.620 115.700 0.103 0.000 2.592 232 S HA 0.426 4.896 4.470 -0.000 0.000 0.271 232 S C -2.556 172.147 174.600 0.172 0.000 1.326 232 S CA -1.223 57.066 58.200 0.148 0.000 1.024 232 S CB 1.055 64.429 63.200 0.290 0.000 0.921 232 S HN -0.094 nan 8.310 nan 0.000 0.527 233 P HA 0.126 nan 4.420 nan 0.000 0.265 233 P C -1.020 176.459 177.300 0.299 0.000 1.187 233 P CA -0.328 62.858 63.100 0.144 0.000 0.766 233 P CB 0.292 31.967 31.700 -0.041 0.000 0.820 234 V N 4.887 124.934 119.914 0.222 0.000 2.353 234 V HA 0.017 4.137 4.120 -0.000 0.000 0.264 234 V C 1.591 177.813 176.094 0.213 0.000 1.049 234 V CA -0.141 62.257 62.300 0.163 0.000 0.896 234 V CB 0.472 32.340 31.823 0.076 0.000 1.025 234 V HN 0.559 nan 8.190 nan 0.000 0.475 235 L N 5.798 127.131 121.223 0.183 0.000 1.971 235 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 235 L C 1.927 178.748 176.870 -0.081 0.000 1.072 235 L CA 2.113 56.927 54.840 -0.043 0.000 0.758 235 L CB -0.333 41.613 42.059 -0.187 0.000 0.889 235 L HN 0.600 nan 8.230 nan 0.000 0.433 236 L N -0.599 120.590 121.223 -0.058 0.000 2.642 236 L HA -0.141 4.199 4.340 -0.000 0.000 0.236 236 L C 1.434 178.297 176.870 -0.010 0.000 1.169 236 L CA 0.725 55.540 54.840 -0.042 0.000 0.851 236 L CB -0.584 41.454 42.059 -0.035 0.000 0.968 236 L HN 0.465 nan 8.230 nan 0.000 0.453 237 E N -1.057 119.154 120.200 0.019 0.000 2.548 237 E HA 0.021 4.371 4.350 -0.000 0.000 0.206 237 E C 0.155 176.789 176.600 0.057 0.000 1.005 237 E CA -0.268 56.154 56.400 0.035 0.000 0.951 237 E CB 0.443 30.170 29.700 0.045 0.000 1.035 237 E HN 0.268 nan 8.360 nan 0.000 0.470 238 D N 2.181 122.616 120.400 0.058 0.000 2.425 238 D HA -0.012 4.628 4.640 -0.000 0.000 0.247 238 D C -1.311 175.018 176.300 0.048 0.000 1.147 238 D CA -1.696 52.358 54.000 0.090 0.000 0.879 238 D CB 1.510 42.347 40.800 0.061 0.000 1.179 238 D HN -0.057 nan 8.370 nan 0.000 0.456 239 P HA -0.181 nan 4.420 nan 0.000 0.215 239 P C 1.696 179.012 177.300 0.026 0.000 1.157 239 P CA 0.765 63.886 63.100 0.036 0.000 0.874 239 P CB 0.272 31.995 31.700 0.038 0.000 0.790 240 V N 0.622 120.553 119.914 0.028 0.000 2.295 240 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 240 V C 2.925 179.022 176.094 0.004 0.000 1.049 240 V CA 1.666 63.976 62.300 0.016 0.000 1.024 240 V CB -1.333 30.498 31.823 0.013 0.000 0.648 240 V HN 0.003 nan 8.190 nan 0.000 0.447 241 L N -0.949 120.265 121.223 -0.015 0.000 2.046 241 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 241 L C 2.654 179.521 176.870 -0.005 0.000 1.077 241 L CA 1.541 56.366 54.840 -0.026 0.000 0.747 241 L CB -0.794 41.228 42.059 -0.062 0.000 0.896 241 L HN 0.387 nan 8.230 nan 0.000 0.432 242 C N -0.241 119.059 119.300 -0.000 0.000 2.440 242 C HA -0.103 4.357 4.460 -0.000 0.000 0.278 242 C C 3.154 178.148 174.990 0.007 0.000 1.295 242 C CA 0.703 59.722 59.018 0.003 0.000 1.738 242 C CB -0.870 26.874 27.740 0.007 0.000 1.987 242 C HN 0.611 nan 8.230 nan 0.000 0.492 243 A N 0.231 123.058 122.820 0.012 0.000 1.877 243 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 243 A C 2.088 179.686 177.584 0.024 0.000 1.186 243 A CA 1.426 53.471 52.037 0.013 0.000 0.620 243 A CB -0.611 18.398 19.000 0.015 0.000 0.822 243 A HN 0.599 nan 8.150 nan 0.000 0.443 244 L N -0.813 120.435 121.223 0.043 0.000 2.083 244 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 244 L C 3.065 179.999 176.870 0.107 0.000 1.083 244 L CA 0.971 55.871 54.840 0.099 0.000 0.752 244 L CB -0.510 41.614 42.059 0.110 0.000 0.899 244 L HN 0.447 nan 8.230 nan 0.000 0.433 245 A N -0.024 122.820 122.820 0.040 0.000 1.933 245 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 245 A C 2.394 179.973 177.584 -0.008 0.000 1.175 245 A CA 1.822 53.858 52.037 -0.001 0.000 0.628 245 A CB -0.370 18.620 19.000 -0.016 0.000 0.814 245 A HN 0.322 nan 8.150 nan 0.000 0.444 246 K N -0.014 120.384 120.400 -0.003 0.000 2.001 246 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 246 K C 2.199 178.781 176.600 -0.030 0.000 1.048 246 K CA 1.795 58.072 56.287 -0.016 0.000 0.932 246 K CB -0.212 32.281 32.500 -0.012 0.000 0.715 246 K HN 0.429 nan 8.250 nan 0.000 0.437 247 K N -0.187 120.191 120.400 -0.036 0.000 2.009 247 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 247 K C 1.887 178.395 176.600 -0.154 0.000 1.049 247 K CA 1.669 57.895 56.287 -0.101 0.000 0.929 247 K CB -0.147 32.271 32.500 -0.136 0.000 0.714 247 K HN 0.343 nan 8.250 nan 0.000 0.440 248 H N 0.735 119.750 119.070 -0.091 0.000 2.559 248 H HA 0.035 4.591 4.556 -0.000 0.000 0.273 248 H C -0.014 175.200 175.328 -0.190 0.000 1.000 248 H CA 0.771 56.727 56.048 -0.155 0.000 1.195 248 H CB 0.420 30.020 29.762 -0.270 0.000 1.368 248 H HN 0.163 nan 8.280 nan 0.000 0.592 249 K N 0.631 121.002 120.400 -0.049 0.000 3.125 249 K HA -0.163 4.157 4.320 -0.000 0.000 0.268 249 K C 0.321 176.858 176.600 -0.105 0.000 1.078 249 K CA 0.377 56.626 56.287 -0.064 0.000 0.775 249 K CB -0.716 31.754 32.500 -0.050 0.000 1.253 249 K HN 0.385 nan 8.250 nan 0.000 0.486 250 R N -0.694 119.723 120.500 -0.137 0.000 2.893 250 R HA 0.469 4.809 4.340 -0.000 0.000 0.108 250 R C 0.717 176.959 176.300 -0.096 0.000 0.889 250 R CA 0.303 56.294 56.100 -0.181 0.000 0.627 250 R CB -0.164 29.887 30.300 -0.415 0.000 0.778 250 R HN 0.339 nan 8.270 nan 0.000 0.360 251 T N -2.078 112.425 114.554 -0.085 0.000 2.883 251 T HA 0.381 4.731 4.350 -0.000 0.000 0.301 251 T C -2.474 172.214 174.700 -0.019 0.000 1.158 251 T CA -1.615 60.465 62.100 -0.033 0.000 1.007 251 T CB 2.638 71.501 68.868 -0.010 0.000 1.186 251 T HN -0.005 nan 8.240 nan 0.000 0.499 252 P HA 0.012 nan 4.420 nan 0.000 0.216 252 P C 1.654 178.954 177.300 -0.000 0.000 1.150 252 P CA 1.504 64.598 63.100 -0.010 0.000 0.837 252 P CB -0.201 31.489 31.700 -0.017 0.000 0.786 253 A N -0.575 122.250 122.820 0.010 0.000 1.902 253 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 253 A C 2.191 179.809 177.584 0.056 0.000 1.181 253 A CA 1.396 53.449 52.037 0.026 0.000 0.623 253 A CB -1.647 17.374 19.000 0.034 0.000 0.818 253 A HN 0.115 nan 8.150 nan 0.000 0.443 254 L N -0.234 121.031 121.223 0.070 0.000 2.131 254 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 254 L C 2.341 179.350 176.870 0.233 0.000 1.092 254 L CA 0.643 55.572 54.840 0.148 0.000 0.759 254 L CB -0.403 41.742 42.059 0.144 0.000 0.903 254 L HN 0.343 nan 8.230 nan 0.000 0.435 255 I N 0.076 120.736 120.570 0.149 0.000 2.202 255 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 255 I C 2.825 179.011 176.117 0.115 0.000 1.091 255 I CA 1.561 62.952 61.300 0.151 0.000 1.368 255 I CB -1.508 36.528 38.000 0.061 0.000 1.058 255 I HN 0.163 nan 8.210 nan 0.000 0.410 256 A N 0.855 123.715 122.820 0.066 0.000 1.972 256 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 256 A C 2.415 180.080 177.584 0.135 0.000 1.169 256 A CA 1.229 53.309 52.037 0.072 0.000 0.635 256 A CB -0.661 18.353 19.000 0.024 0.000 0.810 256 A HN 0.389 nan 8.150 nan 0.000 0.446 257 L N -1.620 119.655 121.223 0.088 0.000 2.044 257 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 257 L C 2.724 179.587 176.870 -0.011 0.000 1.075 257 L CA 1.456 56.321 54.840 0.041 0.000 0.747 257 L CB -0.446 41.614 42.059 0.002 0.000 0.903 257 L HN 0.322 nan 8.230 nan 0.000 0.435 258 R N -0.154 120.321 120.500 -0.040 0.000 2.105 258 R HA -0.263 4.077 4.340 -0.000 0.000 0.239 258 R C 2.271 178.539 176.300 -0.053 0.000 1.135 258 R CA 1.659 57.657 56.100 -0.171 0.000 0.967 258 R CB -0.967 29.126 30.300 -0.344 0.000 0.861 258 R HN 0.321 nan 8.270 nan 0.000 0.442 259 Y N 1.013 121.269 120.300 -0.072 0.000 2.081 259 Y HA -0.325 4.225 4.550 -0.000 0.000 0.280 259 Y C 1.930 177.803 175.900 -0.044 0.000 1.163 259 Y CA 2.235 60.309 58.100 -0.044 0.000 1.135 259 Y CB -0.346 38.104 38.460 -0.016 0.000 0.970 259 Y HN 0.156 nan 8.280 nan 0.000 0.498 260 Q N 0.246 119.988 119.800 -0.096 0.000 2.050 260 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 260 Q C 2.550 178.452 176.000 -0.163 0.000 0.980 260 Q CA 1.846 57.538 55.803 -0.184 0.000 0.840 260 Q CB -0.761 27.959 28.738 -0.031 0.000 0.898 260 Q HN 0.573 nan 8.270 nan 0.000 0.424 261 L N 0.611 121.765 121.223 -0.116 0.000 2.042 261 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 261 L C 2.371 179.179 176.870 -0.102 0.000 1.076 261 L CA 1.344 56.129 54.840 -0.092 0.000 0.749 261 L CB -0.437 41.559 42.059 -0.106 0.000 0.893 261 L HN 0.313 nan 8.230 nan 0.000 0.432 262 Q N -0.063 119.655 119.800 -0.136 0.000 2.435 262 Q HA -0.103 4.237 4.340 -0.000 0.000 0.207 262 Q C 1.473 177.385 176.000 -0.146 0.000 0.956 262 Q CA 0.488 56.219 55.803 -0.121 0.000 0.917 262 Q CB 0.161 28.838 28.738 -0.101 0.000 0.997 262 Q HN 0.573 nan 8.270 nan 0.000 0.497 263 R N -1.114 119.256 120.500 -0.216 0.000 2.507 263 R HA 0.250 4.590 4.340 -0.000 0.000 0.298 263 R C 0.616 176.827 176.300 -0.147 0.000 0.999 263 R CA 0.568 56.539 56.100 -0.216 0.000 1.082 263 R CB 0.237 30.319 30.300 -0.364 0.000 1.246 263 R HN 0.090 nan 8.270 nan 0.000 0.553 264 G N 0.889 109.624 108.800 -0.108 0.000 2.143 264 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.248 264 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.248 264 G C -0.095 174.772 174.900 -0.056 0.000 0.991 264 G CA 0.188 45.247 45.100 -0.069 0.000 0.689 264 G HN 0.207 nan 8.290 nan 0.000 0.522 265 V N 0.371 120.244 119.914 -0.069 0.000 2.532 265 V HA 0.579 4.699 4.120 -0.000 0.000 0.295 265 V C 0.852 176.944 176.094 -0.003 0.000 1.041 265 V CA -0.829 61.448 62.300 -0.039 0.000 0.926 265 V CB 1.955 33.740 31.823 -0.063 0.000 0.992 265 V HN 0.192 nan 8.190 nan 0.000 0.457 266 V N 5.288 125.221 119.914 0.032 0.000 2.498 266 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 266 V C 0.036 176.171 176.094 0.069 0.000 1.048 266 V CA -0.123 62.218 62.300 0.069 0.000 0.967 266 V CB 1.635 33.519 31.823 0.102 0.000 0.988 266 V HN 0.599 nan 8.190 nan 0.000 0.473 267 V N 7.195 127.147 119.914 0.063 0.000 2.555 267 V HA 0.576 4.696 4.120 -0.000 0.000 0.302 267 V C -0.382 175.751 176.094 0.065 0.000 1.038 267 V CA -0.513 61.825 62.300 0.063 0.000 0.887 267 V CB 1.883 33.733 31.823 0.045 0.000 0.991 267 V HN 0.729 nan 8.190 nan 0.000 0.434 268 L N 5.467 126.736 121.223 0.077 0.000 2.344 268 L HA 0.900 5.240 4.340 -0.000 0.000 0.272 268 L C -0.021 176.905 176.870 0.093 0.000 1.035 268 L CA -0.585 54.291 54.840 0.060 0.000 0.807 268 L CB 1.827 43.918 42.059 0.053 0.000 1.237 268 L HN 0.758 nan 8.230 nan 0.000 0.442 269 A N 2.744 125.623 122.820 0.097 0.000 2.442 269 A HA 0.495 4.815 4.320 -0.000 0.000 0.284 269 A C -1.132 176.433 177.584 -0.032 0.000 1.058 269 A CA -0.636 51.464 52.037 0.106 0.000 0.738 269 A CB 1.489 20.640 19.000 0.252 0.000 1.242 269 A HN 0.495 nan 8.150 nan 0.000 0.421 270 K N 1.547 121.891 120.400 -0.094 0.000 2.185 270 K HA 0.703 5.023 4.320 -0.000 0.000 0.269 270 K C -1.098 175.490 176.600 -0.021 0.000 0.987 270 K CA -0.013 56.133 56.287 -0.235 0.000 0.865 270 K CB 1.434 33.804 32.500 -0.217 0.000 1.090 270 K HN 0.778 nan 8.250 nan 0.000 0.450 271 S N 4.122 119.889 115.700 0.110 0.000 2.592 271 S HA 0.380 4.850 4.470 -0.000 0.000 0.275 271 S C -1.146 173.731 174.600 0.462 0.000 1.169 271 S CA -0.515 57.846 58.200 0.268 0.000 0.958 271 S CB 0.427 63.775 63.200 0.247 0.000 1.095 271 S HN 0.514 nan 8.310 nan 0.000 0.471 272 Y N 2.780 123.134 120.300 0.090 0.000 2.485 272 Y HA 0.416 4.966 4.550 -0.000 0.000 0.260 272 Y C 1.044 176.984 175.900 0.067 0.000 1.173 272 Y CA -0.534 57.623 58.100 0.096 0.000 1.252 272 Y CB 0.302 38.785 38.460 0.039 0.000 1.123 272 Y HN 0.606 nan 8.280 nan 0.000 0.524 273 N N 1.280 120.101 118.700 0.202 0.000 2.437 273 N HA 0.000 4.740 4.740 -0.000 0.000 0.259 273 N C 1.081 176.645 175.510 0.091 0.000 0.983 273 N CA 0.190 53.313 53.050 0.121 0.000 0.937 273 N CB 1.071 39.618 38.487 0.100 0.000 1.122 273 N HN 0.396 nan 8.380 nan 0.000 0.499 274 E N 2.755 122.988 120.200 0.056 0.000 2.147 274 E HA -0.317 4.033 4.350 -0.000 0.000 0.199 274 E C 1.395 178.024 176.600 0.047 0.000 1.005 274 E CA 1.583 58.003 56.400 0.034 0.000 0.810 274 E CB 0.203 29.913 29.700 0.016 0.000 0.736 274 E HN 0.761 nan 8.360 nan 0.000 0.460 275 Q N 0.280 120.111 119.800 0.052 0.000 1.990 275 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 275 Q C 2.204 178.246 176.000 0.071 0.000 0.980 275 Q CA 1.387 57.221 55.803 0.052 0.000 0.832 275 Q CB -0.039 28.725 28.738 0.043 0.000 0.897 275 Q HN 0.204 nan 8.270 nan 0.000 0.427 276 R N 0.029 120.580 120.500 0.084 0.000 2.189 276 R HA -0.038 4.301 4.340 -0.000 0.000 0.223 276 R C 2.287 178.680 176.300 0.155 0.000 1.092 276 R CA 1.044 57.207 56.100 0.106 0.000 0.989 276 R CB -0.169 30.192 30.300 0.102 0.000 0.876 276 R HN 0.408 nan 8.270 nan 0.000 0.457 277 I N 0.301 120.967 120.570 0.159 0.000 2.163 277 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 277 I C 2.091 178.352 176.117 0.241 0.000 1.081 277 I CA 1.224 62.655 61.300 0.218 0.000 1.353 277 I CB -0.100 37.954 38.000 0.091 0.000 1.054 277 I HN -0.002 nan 8.210 nan 0.000 0.407 278 R N 0.544 121.125 120.500 0.135 0.000 2.120 278 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 278 R C 2.097 178.450 176.300 0.088 0.000 1.123 278 R CA 0.990 57.149 56.100 0.098 0.000 0.975 278 R CB -0.694 29.641 30.300 0.059 0.000 0.866 278 R HN 0.464 nan 8.270 nan 0.000 0.446 279 Q N 0.460 120.316 119.800 0.094 0.000 2.046 279 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 279 Q C 1.109 177.158 176.000 0.082 0.000 0.975 279 Q CA 1.503 57.352 55.803 0.078 0.000 0.836 279 Q CB -0.023 28.757 28.738 0.071 0.000 0.896 279 Q HN 0.296 nan 8.270 nan 0.000 0.428 280 N N 0.074 118.847 118.700 0.122 0.000 2.272 280 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 280 N C 1.685 177.178 175.510 -0.028 0.000 1.014 280 N CA 1.158 54.272 53.050 0.108 0.000 0.870 280 N CB -0.194 38.453 38.487 0.265 0.000 0.975 280 N HN 0.131 nan 8.380 nan 0.000 0.433 281 V N 1.393 121.267 119.914 -0.067 0.000 2.913 281 V HA -0.148 3.972 4.120 -0.000 0.000 0.260 281 V C 1.935 178.017 176.094 -0.019 0.000 1.098 281 V CA 1.119 63.330 62.300 -0.149 0.000 1.121 281 V CB -0.542 31.205 31.823 -0.128 0.000 0.714 281 V HN 0.333 nan 8.190 nan 0.000 0.487 282 Q N -0.685 119.129 119.800 0.023 0.000 2.541 282 Q HA -0.064 4.276 4.340 -0.000 0.000 0.215 282 Q C 2.182 178.245 176.000 0.106 0.000 0.977 282 Q CA 0.610 56.471 55.803 0.096 0.000 0.934 282 Q CB -0.113 28.692 28.738 0.111 0.000 0.988 282 Q HN 0.564 nan 8.270 nan 0.000 0.521 283 V N -0.094 119.750 119.914 -0.117 0.000 2.688 283 V HA -0.216 3.904 4.120 -0.000 0.000 0.256 283 V C 0.966 176.764 176.094 -0.494 0.000 1.084 283 V CA 1.534 63.642 62.300 -0.319 0.000 1.103 283 V CB -0.294 31.198 31.823 -0.552 0.000 0.688 283 V HN 0.314 nan 8.190 nan 0.000 0.480 284 F N -0.164 119.750 119.950 -0.061 0.000 2.797 284 F HA 0.256 4.783 4.527 -0.000 0.000 0.302 284 F C 1.988 177.773 175.800 -0.026 0.000 1.130 284 F CA 0.357 58.314 58.000 -0.073 0.000 1.387 284 F CB -0.129 38.849 39.000 -0.036 0.000 1.107 284 F HN 0.223 nan 8.300 nan 0.000 0.577 285 E N -0.338 119.974 120.200 0.186 0.000 2.474 285 E HA 0.098 4.448 4.350 -0.000 0.000 0.194 285 E C -0.174 176.602 176.600 0.292 0.000 1.041 285 E CA 0.265 56.804 56.400 0.232 0.000 0.874 285 E CB 0.197 30.044 29.700 0.245 0.000 0.914 285 E HN 0.310 nan 8.360 nan 0.000 0.498 286 F N -2.077 117.889 119.950 0.026 0.000 2.754 286 F HA 0.626 5.153 4.527 -0.000 0.000 0.320 286 F C -1.176 174.616 175.800 -0.014 0.000 1.156 286 F CA -1.268 56.740 58.000 0.014 0.000 0.950 286 F CB 0.931 39.926 39.000 -0.007 0.000 1.388 286 F HN -0.368 nan 8.300 nan 0.000 0.485 287 Q N 0.899 120.695 119.800 -0.007 0.000 2.456 287 Q HA 0.699 5.039 4.340 -0.000 0.000 0.283 287 Q C -1.779 174.242 176.000 0.034 0.000 1.084 287 Q CA -1.085 54.651 55.803 -0.112 0.000 0.801 287 Q CB 3.430 32.158 28.738 -0.016 0.000 1.434 287 Q HN 0.673 nan 8.270 nan 0.000 0.419 288 L N 1.080 122.299 121.223 -0.006 0.000 2.334 288 L HA 0.522 4.862 4.340 -0.000 0.000 0.276 288 L C 0.475 177.403 176.870 0.097 0.000 1.014 288 L CA -0.781 54.108 54.840 0.081 0.000 0.815 288 L CB 1.796 43.893 42.059 0.063 0.000 1.268 288 L HN 0.766 nan 8.230 nan 0.000 0.428 289 T N -2.209 112.427 114.554 0.136 0.000 2.788 289 T HA 0.092 4.442 4.350 -0.000 0.000 0.287 289 T C 1.317 176.064 174.700 0.078 0.000 1.007 289 T CA -0.132 62.027 62.100 0.097 0.000 1.005 289 T CB 1.254 70.181 68.868 0.099 0.000 1.012 289 T HN 0.723 nan 8.240 nan 0.000 0.530 290 S N 0.238 115.973 115.700 0.057 0.000 2.370 290 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 290 S C 1.709 176.343 174.600 0.056 0.000 1.033 290 S CA 0.963 59.192 58.200 0.048 0.000 1.011 290 S CB -0.678 62.542 63.200 0.034 0.000 0.852 290 S HN 0.727 nan 8.310 nan 0.000 0.457 291 E N 1.582 121.816 120.200 0.056 0.000 2.077 291 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 291 E C 2.179 178.818 176.600 0.066 0.000 0.989 291 E CA 1.311 57.743 56.400 0.054 0.000 0.800 291 E CB -0.361 29.367 29.700 0.046 0.000 0.746 291 E HN 0.784 nan 8.360 nan 0.000 0.452 292 E N -0.111 120.142 120.200 0.088 0.000 2.106 292 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 292 E C 2.071 178.731 176.600 0.100 0.000 0.984 292 E CA 0.678 57.140 56.400 0.103 0.000 0.806 292 E CB -0.029 29.764 29.700 0.156 0.000 0.750 292 E HN 0.156 nan 8.360 nan 0.000 0.458 293 M N 0.826 120.496 119.600 0.116 0.000 2.132 293 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 293 M C 1.938 178.324 176.300 0.145 0.000 1.065 293 M CA 1.510 56.910 55.300 0.167 0.000 1.122 293 M CB -0.598 32.084 32.600 0.135 0.000 1.365 293 M HN -0.007 nan 8.290 nan 0.000 0.411 294 K N 0.070 120.524 120.400 0.090 0.000 2.147 294 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 294 K C 2.080 178.709 176.600 0.048 0.000 1.049 294 K CA 1.344 57.670 56.287 0.066 0.000 0.936 294 K CB -0.235 32.292 32.500 0.046 0.000 0.722 294 K HN 0.281 nan 8.250 nan 0.000 0.446 295 A N 1.444 124.289 122.820 0.041 0.000 1.930 295 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 295 A C 2.082 179.657 177.584 -0.015 0.000 1.175 295 A CA 1.188 53.237 52.037 0.020 0.000 0.627 295 A CB -0.487 18.529 19.000 0.026 0.000 0.815 295 A HN 0.167 nan 8.150 nan 0.000 0.443 296 I N -0.224 120.315 120.570 -0.052 0.000 2.439 296 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 296 I C 1.510 177.508 176.117 -0.199 0.000 1.139 296 I CA 1.042 62.205 61.300 -0.228 0.000 1.438 296 I CB -0.452 37.245 38.000 -0.506 0.000 1.085 296 I HN 0.211 nan 8.210 nan 0.000 0.427 297 D N 1.280 121.676 120.400 -0.006 0.000 2.178 297 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 297 D C 2.195 178.509 176.300 0.024 0.000 0.980 297 D CA 1.494 55.536 54.000 0.071 0.000 0.842 297 D CB -0.386 40.478 40.800 0.107 0.000 0.948 297 D HN 0.404 nan 8.370 nan 0.000 0.472 298 G N 0.373 109.181 108.800 0.013 0.000 2.559 298 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 298 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 298 G C 1.631 176.551 174.900 0.033 0.000 1.126 298 G CA 0.005 45.117 45.100 0.019 0.000 0.778 298 G HN 0.267 nan 8.290 nan 0.000 0.543 299 L N -0.073 121.172 121.223 0.037 0.000 2.395 299 L HA 0.094 4.434 4.340 -0.000 0.000 0.218 299 L C 1.110 178.092 176.870 0.187 0.000 1.130 299 L CA -0.415 54.500 54.840 0.125 0.000 0.826 299 L CB -0.487 41.639 42.059 0.112 0.000 0.941 299 L HN 0.088 nan 8.230 nan 0.000 0.451 300 N N 2.081 120.843 118.700 0.103 0.000 2.294 300 N HA -0.145 4.595 4.740 -0.000 0.000 0.263 300 N C 0.672 176.225 175.510 0.072 0.000 1.281 300 N CA 0.646 53.751 53.050 0.091 0.000 0.846 300 N CB 0.336 38.830 38.487 0.012 0.000 1.061 300 N HN 0.260 nan 8.380 nan 0.000 0.478 301 R N 1.614 122.166 120.500 0.086 0.000 2.548 301 R HA 0.157 4.497 4.340 -0.000 0.000 0.449 301 R C -0.103 176.226 176.300 0.049 0.000 0.928 301 R CA -0.523 55.590 56.100 0.021 0.000 1.107 301 R CB -1.044 29.214 30.300 -0.070 0.000 1.557 301 R HN 0.536 nan 8.270 nan 0.000 0.584 302 N N 0.633 119.405 118.700 0.120 0.000 2.725 302 N HA -0.160 4.580 4.740 -0.000 0.000 0.251 302 N C -1.354 174.311 175.510 0.258 0.000 1.031 302 N CA 0.787 53.997 53.050 0.266 0.000 0.720 302 N CB -0.668 37.902 38.487 0.138 0.000 0.930 302 N HN 0.298 nan 8.380 nan 0.000 0.543 303 V N 1.658 121.715 119.914 0.238 0.000 2.277 303 V HA 0.247 4.367 4.120 -0.000 0.000 0.269 303 V C 0.773 176.688 176.094 -0.300 0.000 1.036 303 V CA -0.536 61.723 62.300 -0.068 0.000 0.821 303 V CB 0.907 32.625 31.823 -0.175 0.000 1.052 303 V HN 0.292 nan 8.190 nan 0.000 0.462 304 R N 3.244 123.441 120.500 -0.506 0.000 2.196 304 R HA 0.285 4.625 4.340 -0.000 0.000 0.340 304 R C 0.165 176.253 176.300 -0.354 0.000 1.043 304 R CA -0.312 55.341 56.100 -0.745 0.000 0.883 304 R CB 0.593 30.334 30.300 -0.931 0.000 1.078 304 R HN 0.608 nan 8.270 nan 0.000 0.462 305 Y N 3.273 123.526 120.300 -0.078 0.000 2.184 305 Y HA -0.073 4.477 4.550 -0.000 0.000 0.290 305 Y C 0.951 176.872 175.900 0.035 0.000 1.129 305 Y CA 0.900 58.997 58.100 -0.006 0.000 1.144 305 Y CB 0.245 38.701 38.460 -0.007 0.000 0.995 305 Y HN 0.388 nan 8.280 nan 0.000 0.513 306 L N 1.842 123.186 121.223 0.203 0.000 2.288 306 L HA 0.135 4.475 4.340 -0.000 0.000 0.283 306 L C 1.148 178.147 176.870 0.215 0.000 1.072 306 L CA -0.079 54.913 54.840 0.252 0.000 0.862 306 L CB 0.620 42.879 42.059 0.333 0.000 1.245 306 L HN 0.280 nan 8.230 nan 0.000 0.432 307 T N -0.467 114.268 114.554 0.301 0.000 3.035 307 T HA 0.062 4.412 4.350 -0.000 0.000 0.259 307 T C 1.178 176.331 174.700 0.754 0.000 1.078 307 T CA -0.115 62.252 62.100 0.445 0.000 1.132 307 T CB 0.004 69.082 68.868 0.351 0.000 0.900 307 T HN 0.478 nan 8.240 nan 0.000 0.480 308 L N 2.067 123.665 121.223 0.626 0.000 3.742 308 L HA -0.236 4.104 4.340 -0.000 0.000 0.431 308 L C 0.620 177.893 176.870 0.672 0.000 1.220 308 L CA 0.554 55.797 54.840 0.672 0.000 0.863 308 L CB -1.870 40.546 42.059 0.594 0.000 1.751 308 L HN 0.508 nan 8.230 nan 0.000 0.922 309 D N -0.179 120.497 120.400 0.460 0.000 2.351 309 D HA -0.178 4.462 4.640 -0.000 0.000 0.216 309 D C 1.754 178.119 176.300 0.108 0.000 0.968 309 D CA 1.333 55.475 54.000 0.237 0.000 0.899 309 D CB -0.154 40.738 40.800 0.153 0.000 0.907 309 D HN 0.797 nan 8.370 nan 0.000 0.514 310 I N -3.505 117.128 120.570 0.106 0.000 2.614 310 I HA -0.040 4.130 4.170 -0.000 0.000 0.258 310 I C 0.886 176.965 176.117 -0.064 0.000 1.189 310 I CA 0.760 62.009 61.300 -0.084 0.000 1.462 310 I CB -0.452 37.391 38.000 -0.262 0.000 1.092 310 I HN -0.213 nan 8.210 nan 0.000 0.442 311 F N 2.243 122.391 119.950 0.331 0.000 2.693 311 F HA 0.499 5.026 4.527 -0.000 0.000 0.303 311 F C 1.641 177.604 175.800 0.271 0.000 1.097 311 F CA -0.395 57.921 58.000 0.526 0.000 1.330 311 F CB -0.387 38.985 39.000 0.620 0.000 1.067 311 F HN 0.003 nan 8.300 nan 0.000 0.565 312 A N -0.114 122.702 122.820 -0.006 0.000 2.425 312 A HA 0.535 4.855 4.320 -0.000 0.000 0.242 312 A C 1.370 178.826 177.584 -0.213 0.000 1.077 312 A CA 0.800 52.516 52.037 -0.535 0.000 0.781 312 A CB -0.253 18.354 19.000 -0.654 0.000 1.020 312 A HN 0.699 nan 8.150 nan 0.000 0.494 313 G N 1.090 109.746 108.800 -0.240 0.000 3.131 313 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.198 313 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.198 313 G C -2.045 172.721 174.900 -0.224 0.000 1.435 313 G CA -0.102 44.887 45.100 -0.185 0.000 1.016 313 G HN 0.820 nan 8.290 nan 0.000 0.499 314 P HA 0.341 nan 4.420 nan 0.000 0.268 314 P C -1.896 175.307 177.300 -0.161 0.000 1.208 314 P CA -0.782 62.124 63.100 -0.323 0.000 0.777 314 P CB 0.622 32.036 31.700 -0.476 0.000 0.875 315 P HA -0.146 nan 4.420 nan 0.000 0.218 315 P C 0.606 177.818 177.300 -0.145 0.000 1.148 315 P CA 1.351 64.382 63.100 -0.116 0.000 0.822 315 P CB -0.002 31.632 31.700 -0.110 0.000 0.784 316 N N -2.296 116.293 118.700 -0.185 0.000 2.398 316 N HA -0.040 4.700 4.740 -0.000 0.000 0.188 316 N C 0.143 175.452 175.510 -0.336 0.000 1.122 316 N CA -0.064 52.815 53.050 -0.284 0.000 0.866 316 N CB -0.726 37.564 38.487 -0.328 0.000 0.970 316 N HN 0.223 nan 8.380 nan 0.000 0.462 317 Y N 4.103 124.223 120.300 -0.301 0.000 2.729 317 Y HA 0.022 4.572 4.550 -0.000 0.000 0.331 317 Y C -1.178 174.508 175.900 -0.357 0.000 1.208 317 Y CA -1.453 56.479 58.100 -0.280 0.000 1.521 317 Y CB 0.849 39.245 38.460 -0.107 0.000 1.233 317 Y HN 0.086 nan 8.280 nan 0.000 0.539 318 P HA -0.089 nan 4.420 nan 0.000 0.226 318 P C 0.446 177.397 177.300 -0.581 0.000 1.161 318 P CA 1.077 63.646 63.100 -0.886 0.000 0.804 318 P CB 0.141 31.255 31.700 -0.977 0.000 0.829 319 F N -0.004 119.573 119.950 -0.623 0.000 2.692 319 F HA 0.253 4.780 4.527 -0.000 0.000 0.303 319 F C 2.109 177.948 175.800 0.064 0.000 1.114 319 F CA -0.177 57.715 58.000 -0.180 0.000 1.361 319 F CB -1.066 37.889 39.000 -0.076 0.000 1.063 319 F HN -0.124 nan 8.300 nan 0.000 0.550 320 S N -1.186 114.646 115.700 0.219 0.000 2.406 320 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 320 S C 0.573 175.263 174.600 0.150 0.000 1.030 320 S CA 0.240 58.589 58.200 0.247 0.000 0.958 320 S CB -0.071 63.273 63.200 0.240 0.000 0.811 320 S HN 0.195 nan 8.310 nan 0.000 0.489 321 D N 1.368 121.821 120.400 0.088 0.000 2.360 321 D HA 0.054 4.694 4.640 -0.000 0.000 0.242 321 D C 1.165 177.535 176.300 0.116 0.000 1.184 321 D CA -0.075 53.957 54.000 0.053 0.000 0.930 321 D CB 0.372 41.148 40.800 -0.040 0.000 1.161 321 D HN 0.225 nan 8.370 nan 0.000 0.447 322 E N 0.104 120.379 120.200 0.125 0.000 2.118 322 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 322 E C -0.261 176.523 176.600 0.306 0.000 0.992 322 E CA 1.312 57.833 56.400 0.202 0.000 0.804 322 E CB 0.167 30.004 29.700 0.228 0.000 0.741 322 E HN 0.550 nan 8.360 nan 0.000 0.458 323 Y N 0.000 120.324 120.300 0.040 0.000 2.660 323 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 323 Y CA 0.000 58.122 58.100 0.036 0.000 1.940 323 Y CB 0.000 38.438 38.460 -0.036 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758