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 2dg1_1_E DATA FIRST_RESID 6 DATA SEQUENCE QDLPTLFYSG KSNSAVPIIS ESELQTITAE PWLEISKKGL QLEGLNFDRQ DATA SEQUENCE GQLFLLDVFE GNIFKINPET KEIKRPFVSH KANPAAIKIH KDGRLFVCYL DATA SEQUENCE GDFKSTGGIF AATENGDNLQ DIIEDLSTAY CIDDMVFDSK GGFYFTDFRG DATA SEQUENCE YSTNPLGGVY YVSPDFRTVT PIIQNISVAN GIALSTDEKV LWVTETTANR DATA SEQUENCE LHRIALEDDG VTIQPFGATI PYYFTGHEGP DSCCIDSDDN LYVAMYGQGR DATA SEQUENCE VLVFNKRGYP IGQILIPGRD EGHMLRSTHP QFIPGTNQLI ICSNDIEMGG DATA SEQUENCE GSMLYTVNGF AKGHQSFQFQ L 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.016 176.000 0.026 0.000 1.003 6 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 6 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 7 D N 0.816 121.234 120.400 0.031 0.000 2.358 7 D HA 0.343 4.982 4.640 -0.001 0.000 0.224 7 D C 0.250 176.568 176.300 0.030 0.000 1.123 7 D CA 0.055 54.075 54.000 0.035 0.000 0.833 7 D CB 0.478 41.298 40.800 0.034 0.000 0.946 7 D HN 0.162 nan 8.370 nan 0.000 0.505 8 L N 1.416 122.649 121.223 0.017 0.000 2.467 8 L HA 0.151 4.490 4.340 -0.001 0.000 0.270 8 L C -1.941 174.919 176.870 -0.017 0.000 1.205 8 L CA -1.493 53.349 54.840 0.003 0.000 0.828 8 L CB -0.191 41.858 42.059 -0.017 0.000 1.101 8 L HN -0.326 nan 8.230 nan 0.000 0.479 9 P HA 0.039 nan 4.420 nan 0.000 0.265 9 P C -0.945 176.287 177.300 -0.113 0.000 1.193 9 P CA 0.316 63.396 63.100 -0.033 0.000 0.765 9 P CB 0.570 32.253 31.700 -0.028 0.000 0.823 10 T N 3.135 117.590 114.554 -0.166 0.000 2.900 10 T HA 0.500 4.849 4.350 -0.001 0.000 0.295 10 T C -0.389 173.921 174.700 -0.650 0.000 1.044 10 T CA -0.598 61.231 62.100 -0.452 0.000 0.995 10 T CB 0.806 69.281 68.868 -0.654 0.000 1.072 10 T HN 0.121 nan 8.240 nan 0.000 0.473 11 L N 2.838 123.555 121.223 -0.843 0.000 2.289 11 L HA 0.626 4.965 4.340 -0.001 0.000 0.285 11 L C -1.035 175.140 176.870 -1.159 0.000 1.049 11 L CA -0.612 53.639 54.840 -0.982 0.000 0.804 11 L CB 0.588 41.782 42.059 -1.442 0.000 1.195 11 L HN 0.561 nan 8.230 nan 0.000 0.428 12 F N 0.736 120.446 119.950 -0.399 0.000 2.598 12 F HA 0.340 4.866 4.527 -0.001 0.000 0.327 12 F C -0.245 175.602 175.800 0.078 0.000 1.057 12 F CA -0.664 57.243 58.000 -0.155 0.000 0.957 12 F CB 1.022 39.998 39.000 -0.040 0.000 1.278 12 F HN 0.180 nan 8.300 nan 0.000 0.484 13 Y N 1.194 121.771 120.300 0.461 0.000 2.851 13 Y HA 0.237 4.786 4.550 -0.001 0.000 0.369 13 Y C 0.553 176.577 175.900 0.206 0.000 1.226 13 Y CA -0.731 57.560 58.100 0.318 0.000 1.949 13 Y CB -0.985 37.597 38.460 0.204 0.000 2.059 13 Y HN 0.380 nan 8.280 nan 0.000 0.420 14 S N -1.307 114.585 115.700 0.321 0.000 2.638 14 S HA 0.838 5.308 4.470 -0.001 0.000 0.298 14 S C 0.819 175.507 174.600 0.146 0.000 1.111 14 S CA -0.369 57.943 58.200 0.187 0.000 1.027 14 S CB 1.891 65.169 63.200 0.130 0.000 1.064 14 S HN 0.819 nan 8.310 nan 0.000 0.525 15 G N 2.228 111.083 108.800 0.092 0.000 2.614 15 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.303 15 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.303 15 G C 0.465 175.404 174.900 0.065 0.000 1.270 15 G CA 0.599 45.739 45.100 0.066 0.000 0.988 15 G HN 0.828 nan 8.290 nan 0.000 0.551 16 K N 0.453 120.885 120.400 0.052 0.000 2.515 16 K HA 0.107 4.426 4.320 -0.001 0.000 0.196 16 K C 2.658 179.284 176.600 0.042 0.000 1.038 16 K CA 0.959 57.267 56.287 0.035 0.000 0.967 16 K CB -0.139 32.378 32.500 0.029 0.000 0.780 16 K HN 0.271 nan 8.250 nan 0.000 0.483 17 S N 1.090 116.844 115.700 0.091 0.000 2.515 17 S HA -0.065 4.404 4.470 -0.001 0.000 0.231 17 S C 1.327 176.009 174.600 0.136 0.000 0.987 17 S CA 0.805 59.070 58.200 0.109 0.000 0.936 17 S CB -0.087 63.262 63.200 0.249 0.000 0.766 17 S HN 0.331 nan 8.310 nan 0.000 0.528 18 N N 1.044 119.819 118.700 0.126 0.000 2.280 18 N HA 0.136 4.875 4.740 -0.001 0.000 0.192 18 N C 0.266 175.759 175.510 -0.028 0.000 1.109 18 N CA -0.038 53.060 53.050 0.080 0.000 0.855 18 N CB 0.268 38.811 38.487 0.094 0.000 0.974 18 N HN 0.130 nan 8.380 nan 0.000 0.482 19 S N -0.982 114.696 115.700 -0.037 0.000 2.584 19 S HA 0.518 4.987 4.470 -0.001 0.000 0.273 19 S C 1.283 175.801 174.600 -0.137 0.000 1.311 19 S CA -0.129 58.020 58.200 -0.085 0.000 1.034 19 S CB 1.174 64.323 63.200 -0.086 0.000 0.939 19 S HN 0.310 nan 8.310 nan 0.000 0.513 20 A N 3.095 125.818 122.820 -0.163 0.000 1.968 20 A HA 0.135 4.455 4.320 -0.001 0.000 0.217 20 A C 0.993 178.346 177.584 -0.384 0.000 1.169 20 A CA 1.350 53.272 52.037 -0.191 0.000 0.638 20 A CB -0.399 18.515 19.000 -0.144 0.000 0.812 20 A HN 1.524 nan 8.150 nan 0.000 0.446 21 V N -2.720 116.887 119.914 -0.512 0.000 2.502 21 V HA 0.333 4.452 4.120 -0.001 0.000 0.261 21 V C -3.043 172.685 176.094 -0.610 0.000 0.996 21 V CA -2.080 59.562 62.300 -1.096 0.000 1.095 21 V CB 0.526 31.879 31.823 -0.782 0.000 1.325 21 V HN 0.236 nan 8.190 nan 0.000 0.574 22 P HA 0.308 nan 4.420 nan 0.000 0.267 22 P C -0.198 177.162 177.300 0.099 0.000 1.205 22 P CA 0.314 63.380 63.100 -0.057 0.000 0.765 22 P CB 1.488 33.185 31.700 -0.005 0.000 0.828 23 I N 5.603 126.220 120.570 0.078 0.000 2.287 23 I HA 0.406 4.576 4.170 -0.001 0.000 0.290 23 I C 0.679 176.852 176.117 0.094 0.000 1.069 23 I CA -0.227 61.142 61.300 0.115 0.000 1.237 23 I CB 0.196 38.242 38.000 0.076 0.000 1.418 23 I HN 0.343 nan 8.210 nan 0.000 0.481 24 I N 3.713 124.354 120.570 0.118 0.000 2.984 24 I HA 0.385 4.554 4.170 -0.001 0.000 0.303 24 I C -0.796 175.384 176.117 0.104 0.000 1.381 24 I CA -0.149 61.206 61.300 0.090 0.000 0.988 24 I CB 2.389 40.433 38.000 0.073 0.000 1.307 24 I HN 0.329 nan 8.210 nan 0.000 0.460 25 S N 3.071 118.819 115.700 0.081 0.000 2.651 25 S HA 0.326 4.795 4.470 -0.001 0.000 0.291 25 S C 0.646 175.296 174.600 0.084 0.000 1.141 25 S CA -0.658 57.594 58.200 0.087 0.000 1.027 25 S CB 1.770 65.007 63.200 0.062 0.000 1.043 25 S HN 0.694 nan 8.310 nan 0.000 0.530 26 E N 1.315 121.577 120.200 0.104 0.000 2.118 26 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 26 E C 1.976 178.608 176.600 0.053 0.000 0.992 26 E CA 1.553 58.005 56.400 0.088 0.000 0.804 26 E CB -0.169 29.606 29.700 0.126 0.000 0.741 26 E HN 0.699 nan 8.360 nan 0.000 0.458 27 S N 0.778 116.509 115.700 0.051 0.000 2.474 27 S HA -0.137 4.332 4.470 -0.001 0.000 0.235 27 S C 1.522 176.140 174.600 0.031 0.000 0.997 27 S CA 0.902 59.124 58.200 0.037 0.000 0.949 27 S CB -0.146 63.075 63.200 0.034 0.000 0.766 27 S HN 0.274 nan 8.310 nan 0.000 0.517 28 E N 0.606 120.827 120.200 0.034 0.000 2.472 28 E HA 0.289 4.639 4.350 -0.001 0.000 0.196 28 E C -0.001 176.616 176.600 0.029 0.000 1.033 28 E CA -0.323 56.096 56.400 0.031 0.000 0.886 28 E CB 0.004 29.725 29.700 0.035 0.000 0.944 28 E HN 0.495 nan 8.360 nan 0.000 0.492 29 L N 2.208 123.445 121.223 0.024 0.000 2.499 29 L HA -0.028 4.311 4.340 -0.001 0.000 0.281 29 L C 0.811 177.693 176.870 0.020 0.000 1.234 29 L CA 0.055 54.903 54.840 0.014 0.000 0.839 29 L CB 0.181 42.229 42.059 -0.017 0.000 1.104 29 L HN 0.160 nan 8.230 nan 0.000 0.500 30 Q N 2.032 121.854 119.800 0.037 0.000 2.244 30 Q HA 0.066 4.405 4.340 -0.001 0.000 0.278 30 Q C -1.066 174.940 176.000 0.011 0.000 1.093 30 Q CA 0.211 56.039 55.803 0.043 0.000 0.916 30 Q CB 0.467 29.256 28.738 0.085 0.000 1.159 30 Q HN 0.601 nan 8.270 nan 0.000 0.384 31 T N 5.946 120.501 114.554 0.003 0.000 2.863 31 T HA 0.663 5.012 4.350 -0.001 0.000 0.285 31 T C -0.339 174.350 174.700 -0.018 0.000 1.009 31 T CA -0.660 61.432 62.100 -0.014 0.000 0.989 31 T CB 0.841 69.705 68.868 -0.007 0.000 1.004 31 T HN 0.657 nan 8.240 nan 0.000 0.455 32 I N -1.301 119.248 120.570 -0.036 0.000 3.074 32 I HA 0.759 4.929 4.170 -0.001 0.000 0.310 32 I C -0.946 175.149 176.117 -0.037 0.000 1.153 32 I CA -1.004 60.275 61.300 -0.034 0.000 0.993 32 I CB 2.578 40.544 38.000 -0.057 0.000 1.237 32 I HN 0.361 nan 8.210 nan 0.000 0.443 33 T N 2.998 117.535 114.554 -0.027 0.000 2.779 33 T HA 0.646 4.995 4.350 -0.001 0.000 0.280 33 T C 0.209 174.896 174.700 -0.021 0.000 0.987 33 T CA -0.348 61.732 62.100 -0.032 0.000 0.966 33 T CB 1.368 70.224 68.868 -0.020 0.000 0.933 33 T HN 0.829 nan 8.240 nan 0.000 0.442 34 A N 3.506 126.303 122.820 -0.038 0.000 2.466 34 A HA 0.363 4.682 4.320 -0.001 0.000 0.238 34 A C 0.440 178.093 177.584 0.116 0.000 1.074 34 A CA -0.212 51.837 52.037 0.019 0.000 0.774 34 A CB 0.219 19.219 19.000 0.001 0.000 1.015 34 A HN 0.693 nan 8.150 nan 0.000 0.498 35 E N 1.979 122.280 120.200 0.169 0.000 2.191 35 E HA 0.364 4.714 4.350 -0.001 0.000 0.278 35 E C -2.494 174.279 176.600 0.289 0.000 0.972 35 E CA -1.969 54.550 56.400 0.197 0.000 0.804 35 E CB 1.226 31.002 29.700 0.126 0.000 1.110 35 E HN 0.458 nan 8.360 nan 0.000 0.394 36 P HA -0.052 nan 4.420 nan 0.000 0.268 36 P C -0.089 177.251 177.300 0.068 0.000 1.204 36 P CA 0.185 63.281 63.100 -0.008 0.000 0.768 36 P CB 0.794 32.471 31.700 -0.038 0.000 0.842 37 W N 5.268 126.442 121.300 -0.210 0.000 3.033 37 W HA 0.362 5.021 4.660 -0.001 0.000 0.250 37 W C -0.790 175.647 176.519 -0.138 0.000 1.105 37 W CA 0.471 57.742 57.345 -0.124 0.000 1.655 37 W CB 0.394 29.805 29.460 -0.082 0.000 1.001 37 W HN 0.213 nan 8.180 nan 0.000 0.653 38 L N 1.586 122.713 121.223 -0.160 0.000 2.710 38 L HA 0.295 4.634 4.340 -0.001 0.000 0.262 38 L C -0.984 175.747 176.870 -0.231 0.000 0.940 38 L CA -0.649 53.997 54.840 -0.323 0.000 0.944 38 L CB 1.342 43.085 42.059 -0.527 0.000 1.348 38 L HN -0.014 nan 8.230 nan 0.000 0.425 39 E N 4.643 124.708 120.200 -0.225 0.000 2.257 39 E HA 0.175 4.524 4.350 -0.001 0.000 0.278 39 E C 0.550 177.028 176.600 -0.204 0.000 1.049 39 E CA -0.443 55.841 56.400 -0.194 0.000 0.876 39 E CB 0.746 30.354 29.700 -0.154 0.000 1.035 39 E HN 0.679 nan 8.360 nan 0.000 0.419 40 I N 2.378 122.815 120.570 -0.222 0.000 2.406 40 I HA -0.050 4.119 4.170 -0.001 0.000 0.249 40 I C 1.091 177.052 176.117 -0.260 0.000 1.122 40 I CA 0.897 62.006 61.300 -0.319 0.000 1.431 40 I CB -0.553 37.187 38.000 -0.432 0.000 1.087 40 I HN 0.375 nan 8.210 nan 0.000 0.424 41 S N -0.801 114.801 115.700 -0.163 0.000 2.565 41 S HA 0.275 4.744 4.470 -0.001 0.000 0.274 41 S C 0.416 174.985 174.600 -0.052 0.000 1.144 41 S CA -0.646 57.498 58.200 -0.092 0.000 0.849 41 S CB 1.299 64.463 63.200 -0.060 0.000 1.103 41 S HN -0.063 nan 8.310 nan 0.000 0.455 42 K N 1.172 121.555 120.400 -0.030 0.000 2.296 42 K HA 0.164 4.483 4.320 -0.001 0.000 0.200 42 K C 0.264 176.870 176.600 0.009 0.000 1.048 42 K CA 0.689 56.968 56.287 -0.013 0.000 0.966 42 K CB -0.106 32.387 32.500 -0.010 0.000 0.754 42 K HN 0.367 nan 8.250 nan 0.000 0.466 43 K N 0.745 121.156 120.400 0.018 0.000 2.126 43 K HA 0.194 4.513 4.320 -0.001 0.000 0.257 43 K C 0.435 177.067 176.600 0.053 0.000 1.007 43 K CA -0.293 56.018 56.287 0.041 0.000 0.928 43 K CB 0.773 33.303 32.500 0.050 0.000 1.013 43 K HN 0.027 nan 8.250 nan 0.000 0.473 44 G N 2.157 111.002 108.800 0.076 0.000 2.351 44 G HA2 0.431 4.390 3.960 -0.001 0.000 0.287 44 G HA3 0.431 4.390 3.960 -0.001 0.000 0.287 44 G C -0.412 174.563 174.900 0.124 0.000 1.159 44 G CA -0.383 44.776 45.100 0.098 0.000 0.929 44 G HN 0.321 nan 8.290 nan 0.000 0.435 45 L N 1.540 122.826 121.223 0.105 0.000 2.362 45 L HA 0.350 4.689 4.340 -0.001 0.000 0.271 45 L C 0.122 177.030 176.870 0.064 0.000 1.002 45 L CA -1.051 53.853 54.840 0.107 0.000 0.818 45 L CB 2.592 44.712 42.059 0.102 0.000 1.298 45 L HN 0.441 nan 8.230 nan 0.000 0.420 46 Q N 3.019 122.800 119.800 -0.031 0.000 3.026 46 Q HA 0.302 4.642 4.340 -0.001 0.000 0.258 46 Q C -0.756 175.180 176.000 -0.108 0.000 1.388 46 Q CA 0.006 55.719 55.803 -0.149 0.000 1.000 46 Q CB -0.255 28.077 28.738 -0.678 0.000 1.634 46 Q HN 0.441 nan 8.270 nan 0.000 0.571 47 L N 1.962 123.182 121.223 -0.004 0.000 2.514 47 L HA 0.160 4.500 4.340 -0.001 0.000 0.280 47 L C 0.660 177.537 176.870 0.012 0.000 1.223 47 L CA 0.618 55.468 54.840 0.017 0.000 0.864 47 L CB 0.252 42.327 42.059 0.026 0.000 1.118 47 L HN 0.555 nan 8.230 nan 0.000 0.494 48 E N 0.435 120.635 120.200 -0.000 0.000 2.435 48 E HA 0.241 4.591 4.350 -0.001 0.000 0.277 48 E C -0.206 176.335 176.600 -0.098 0.000 1.106 48 E CA 0.127 56.523 56.400 -0.007 0.000 0.868 48 E CB 1.736 31.417 29.700 -0.031 0.000 1.454 48 E HN 0.644 nan 8.360 nan 0.000 0.452 49 G N 1.467 110.130 108.800 -0.227 0.000 2.295 49 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.287 49 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.287 49 G C 0.137 174.788 174.900 -0.415 0.000 1.055 49 G CA 0.804 45.671 45.100 -0.388 0.000 0.922 49 G HN 0.191 nan 8.290 nan 0.000 0.503 50 L N 0.088 120.949 121.223 -0.603 0.000 2.490 50 L HA 0.323 4.663 4.340 -0.001 0.000 0.274 50 L C 0.814 177.580 176.870 -0.174 0.000 1.201 50 L CA 0.119 54.782 54.840 -0.295 0.000 0.869 50 L CB 0.618 42.581 42.059 -0.160 0.000 1.123 50 L HN 0.423 nan 8.230 nan 0.000 0.484 51 N N 2.283 120.922 118.700 -0.100 0.000 2.635 51 N HA 0.298 5.037 4.740 -0.001 0.000 0.260 51 N C -1.626 173.938 175.510 0.090 0.000 1.078 51 N CA -0.535 52.567 53.050 0.086 0.000 1.012 51 N CB 1.369 39.907 38.487 0.085 0.000 1.677 51 N HN 0.173 nan 8.380 nan 0.000 0.514 52 F N 1.501 121.602 119.950 0.251 0.000 2.399 52 F HA 0.265 4.791 4.527 -0.001 0.000 0.334 52 F C 1.030 176.986 175.800 0.260 0.000 1.097 52 F CA -0.431 57.753 58.000 0.307 0.000 1.076 52 F CB 0.858 40.069 39.000 0.351 0.000 1.162 52 F HN 0.429 nan 8.300 nan 0.000 0.495 53 D N 0.909 121.595 120.400 0.475 0.000 2.451 53 D HA 0.162 4.801 4.640 -0.001 0.000 0.259 53 D C 1.167 177.637 176.300 0.283 0.000 1.201 53 D CA -0.677 53.493 54.000 0.283 0.000 1.028 53 D CB 0.437 41.468 40.800 0.385 0.000 1.095 53 D HN 0.533 nan 8.370 nan 0.000 0.539 54 R N -1.083 119.498 120.500 0.136 0.000 2.200 54 R HA -0.137 4.202 4.340 -0.001 0.000 0.234 54 R C 0.891 177.353 176.300 0.270 0.000 1.127 54 R CA 1.145 57.376 56.100 0.218 0.000 0.989 54 R CB 0.047 30.399 30.300 0.086 0.000 0.869 54 R HN 0.420 nan 8.270 nan 0.000 0.459 55 Q N -0.944 118.998 119.800 0.238 0.000 2.246 55 Q HA 0.130 4.469 4.340 -0.001 0.000 0.202 55 Q C 0.778 176.906 176.000 0.213 0.000 0.883 55 Q CA 0.668 56.585 55.803 0.190 0.000 0.952 55 Q CB 1.321 30.149 28.738 0.151 0.000 1.078 55 Q HN 0.564 nan 8.270 nan 0.000 0.493 56 G N 1.155 110.139 108.800 0.307 0.000 2.148 56 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.254 56 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.254 56 G C 0.116 175.270 174.900 0.423 0.000 0.981 56 G CA 0.044 45.337 45.100 0.321 0.000 0.670 56 G HN 0.229 nan 8.290 nan 0.000 0.528 57 Q N -0.583 119.418 119.800 0.335 0.000 2.259 57 Q HA 0.606 4.946 4.340 -0.001 0.000 0.249 57 Q C 0.186 176.232 176.000 0.076 0.000 0.914 57 Q CA -0.772 55.133 55.803 0.170 0.000 0.904 57 Q CB 1.908 30.654 28.738 0.012 0.000 1.213 57 Q HN 0.448 nan 8.270 nan 0.000 0.428 58 L N 2.621 123.740 121.223 -0.173 0.000 2.276 58 L HA 0.460 4.799 4.340 -0.001 0.000 0.286 58 L C -1.363 175.233 176.870 -0.456 0.000 1.061 58 L CA 0.089 54.605 54.840 -0.539 0.000 0.807 58 L CB 0.219 41.938 42.059 -0.567 0.000 1.177 58 L HN 0.388 nan 8.230 nan 0.000 0.429 59 F N 5.755 125.569 119.950 -0.227 0.000 2.522 59 F HA 0.782 5.308 4.527 -0.001 0.000 0.324 59 F C -0.006 175.725 175.800 -0.115 0.000 1.077 59 F CA -0.414 57.532 58.000 -0.089 0.000 0.944 59 F CB 1.795 40.774 39.000 -0.035 0.000 1.175 59 F HN 0.573 nan 8.300 nan 0.000 0.468 60 L N 1.168 122.492 121.223 0.169 0.000 3.041 60 L HA 0.899 5.238 4.340 -0.001 0.000 0.278 60 L C -2.076 174.882 176.870 0.146 0.000 1.051 60 L CA -1.271 53.620 54.840 0.084 0.000 0.957 60 L CB 2.011 44.093 42.059 0.037 0.000 1.538 60 L HN 0.517 nan 8.230 nan 0.000 0.393 61 L N -1.715 119.573 121.223 0.107 0.000 2.654 61 L HA 0.898 5.237 4.340 -0.001 0.000 0.257 61 L C -1.693 175.237 176.870 0.100 0.000 1.093 61 L CA -0.420 54.462 54.840 0.071 0.000 0.903 61 L CB 1.172 43.180 42.059 -0.084 0.000 1.520 61 L HN 0.850 nan 8.230 nan 0.000 0.402 62 D N -1.544 118.884 120.400 0.047 0.000 2.646 62 D HA 0.578 5.218 4.640 -0.001 0.000 0.245 62 D C 0.382 176.616 176.300 -0.110 0.000 1.099 62 D CA -0.814 53.186 54.000 0.002 0.000 0.849 62 D CB 2.141 43.006 40.800 0.108 0.000 1.448 62 D HN 0.326 nan 8.370 nan 0.000 0.489 63 V N 1.406 121.161 119.914 -0.266 0.000 2.261 63 V HA -0.206 3.914 4.120 -0.001 0.000 0.246 63 V C 1.583 177.603 176.094 -0.124 0.000 1.047 63 V CA 1.358 63.481 62.300 -0.295 0.000 1.015 63 V CB -0.868 30.638 31.823 -0.529 0.000 0.642 63 V HN 0.585 nan 8.190 nan 0.000 0.446 64 F N 0.470 120.466 119.950 0.078 0.000 2.325 64 F HA 0.028 4.554 4.527 -0.001 0.000 0.299 64 F C 2.336 178.159 175.800 0.039 0.000 1.090 64 F CA 0.682 58.727 58.000 0.074 0.000 1.392 64 F CB -0.644 38.412 39.000 0.094 0.000 1.053 64 F HN 0.258 nan 8.300 nan 0.000 0.521 65 E N -1.138 119.155 120.200 0.156 0.000 2.413 65 E HA 0.219 4.568 4.350 -0.001 0.000 0.203 65 E C 1.697 178.295 176.600 -0.003 0.000 0.957 65 E CA 0.507 56.954 56.400 0.078 0.000 0.950 65 E CB 0.209 29.953 29.700 0.074 0.000 0.957 65 E HN 0.315 nan 8.360 nan 0.000 0.497 66 G N 2.569 111.349 108.800 -0.033 0.000 2.143 66 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.248 66 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.248 66 G C -0.051 174.726 174.900 -0.204 0.000 0.991 66 G CA 0.009 45.051 45.100 -0.095 0.000 0.689 66 G HN 0.134 nan 8.290 nan 0.000 0.522 67 N N 0.209 118.754 118.700 -0.259 0.000 2.492 67 N HA 0.325 5.064 4.740 -0.001 0.000 0.260 67 N C 0.323 175.402 175.510 -0.719 0.000 1.215 67 N CA 0.250 52.981 53.050 -0.532 0.000 0.923 67 N CB 0.781 38.848 38.487 -0.701 0.000 1.092 67 N HN 0.122 nan 8.380 nan 0.000 0.448 68 I N 2.917 122.991 120.570 -0.827 0.000 2.378 68 I HA 0.365 4.534 4.170 -0.001 0.000 0.291 68 I C -0.352 175.405 176.117 -0.600 0.000 0.992 68 I CA -0.438 60.463 61.300 -0.665 0.000 1.154 68 I CB 0.284 37.717 38.000 -0.945 0.000 1.315 68 I HN 0.233 nan 8.210 nan 0.000 0.448 69 F N 4.738 124.665 119.950 -0.037 0.000 2.508 69 F HA 0.524 5.050 4.527 -0.001 0.000 0.325 69 F C 0.411 176.169 175.800 -0.069 0.000 1.090 69 F CA -0.825 57.152 58.000 -0.039 0.000 0.945 69 F CB 1.766 40.727 39.000 -0.065 0.000 1.156 69 F HN 0.269 nan 8.300 nan 0.000 0.463 70 K N 4.155 124.564 120.400 0.015 0.000 2.463 70 K HA 0.666 4.985 4.320 -0.001 0.000 0.255 70 K C -1.545 174.917 176.600 -0.230 0.000 0.942 70 K CA -0.286 55.762 56.287 -0.398 0.000 0.814 70 K CB 1.093 33.300 32.500 -0.487 0.000 1.122 70 K HN 0.686 nan 8.250 nan 0.000 0.425 71 I N 2.781 123.198 120.570 -0.254 0.000 2.530 71 I HA 0.227 4.397 4.170 -0.001 0.000 0.297 71 I C -0.275 175.792 176.117 -0.083 0.000 1.011 71 I CA -1.138 60.083 61.300 -0.131 0.000 1.107 71 I CB 1.861 39.814 38.000 -0.078 0.000 1.285 71 I HN 0.566 nan 8.210 nan 0.000 0.436 72 N N 6.973 125.646 118.700 -0.046 0.000 2.462 72 N HA 0.258 4.997 4.740 -0.001 0.000 0.242 72 N C -2.118 173.428 175.510 0.060 0.000 1.010 72 N CA -1.972 51.085 53.050 0.011 0.000 0.939 72 N CB 1.815 40.296 38.487 -0.009 0.000 1.127 72 N HN 0.227 nan 8.380 nan 0.000 0.509 73 P HA -0.122 nan 4.420 nan 0.000 0.219 73 P C 0.907 178.343 177.300 0.228 0.000 1.146 73 P CA 1.040 64.369 63.100 0.381 0.000 0.808 73 P CB 0.524 32.517 31.700 0.489 0.000 0.779 74 E N -0.581 119.694 120.200 0.124 0.000 2.021 74 E HA -0.115 4.234 4.350 -0.001 0.000 0.189 74 E C 1.612 178.214 176.600 0.004 0.000 0.980 74 E CA 1.880 58.323 56.400 0.072 0.000 0.803 74 E CB -0.305 29.429 29.700 0.058 0.000 0.766 74 E HN 0.206 nan 8.360 nan 0.000 0.449 75 T N -2.200 112.342 114.554 -0.021 0.000 3.081 75 T HA 0.143 4.492 4.350 -0.001 0.000 0.255 75 T C 0.614 175.244 174.700 -0.116 0.000 1.113 75 T CA 0.472 62.538 62.100 -0.057 0.000 1.082 75 T CB 0.098 68.942 68.868 -0.040 0.000 0.939 75 T HN 0.086 nan 8.240 nan 0.000 0.506 76 K N 0.754 121.059 120.400 -0.157 0.000 3.281 76 K HA -0.149 4.170 4.320 -0.001 0.000 0.295 76 K C 0.019 176.504 176.600 -0.191 0.000 1.233 76 K CA 0.866 56.992 56.287 -0.268 0.000 0.866 76 K CB -2.144 30.140 32.500 -0.361 0.000 1.265 76 K HN 0.829 nan 8.250 nan 0.000 0.482 77 E N 0.698 120.826 120.200 -0.120 0.000 2.384 77 E HA 0.220 4.569 4.350 -0.001 0.000 0.266 77 E C -0.415 176.131 176.600 -0.090 0.000 1.012 77 E CA -0.064 56.283 56.400 -0.089 0.000 0.901 77 E CB 0.481 30.148 29.700 -0.055 0.000 0.967 77 E HN 0.258 nan 8.360 nan 0.000 0.435 78 I N 4.715 125.241 120.570 -0.073 0.000 2.406 78 I HA 0.332 4.501 4.170 -0.001 0.000 0.290 78 I C -0.151 175.975 176.117 0.015 0.000 0.999 78 I CA -0.889 60.381 61.300 -0.049 0.000 1.124 78 I CB 1.421 39.370 38.000 -0.085 0.000 1.289 78 I HN 0.269 nan 8.210 nan 0.000 0.441 79 K N 5.169 125.600 120.400 0.051 0.000 2.340 79 K HA 0.532 4.851 4.320 -0.001 0.000 0.244 79 K C -0.580 176.106 176.600 0.144 0.000 0.973 79 K CA -0.929 55.403 56.287 0.076 0.000 0.828 79 K CB 2.539 35.062 32.500 0.039 0.000 1.226 79 K HN 0.353 nan 8.250 nan 0.000 0.437 80 R N 3.381 123.940 120.500 0.097 0.000 2.564 80 R HA 0.201 4.540 4.340 -0.001 0.000 0.282 80 R C -1.809 174.500 176.300 0.015 0.000 1.573 80 R CA -1.675 54.419 56.100 -0.009 0.000 1.588 80 R CB 0.248 30.518 30.300 -0.050 0.000 1.154 80 R HN 0.402 nan 8.270 nan 0.000 0.606 81 P HA -0.133 nan 4.420 nan 0.000 0.216 81 P C 0.118 177.614 177.300 0.326 0.000 1.153 81 P CA 1.336 64.578 63.100 0.236 0.000 0.858 81 P CB 0.062 31.995 31.700 0.389 0.000 0.789 82 F N -3.597 116.335 119.950 -0.029 0.000 2.877 82 F HA 0.633 5.159 4.527 -0.002 0.000 0.319 82 F C -1.851 173.903 175.800 -0.077 0.000 1.174 82 F CA -1.828 56.146 58.000 -0.043 0.000 0.903 82 F CB 0.592 39.580 39.000 -0.019 0.000 1.357 82 F HN -0.369 nan 8.300 nan 0.000 0.472 83 V N 1.279 121.166 119.914 -0.046 0.000 2.680 83 V HA 0.570 4.689 4.120 -0.001 0.000 0.309 83 V C -0.126 175.956 176.094 -0.020 0.000 1.052 83 V CA -0.878 61.322 62.300 -0.167 0.000 0.908 83 V CB 1.540 33.314 31.823 -0.083 0.000 1.001 83 V HN 0.997 nan 8.190 nan 0.000 0.431 84 S N 2.535 118.185 115.700 -0.084 0.000 2.537 84 S HA 0.040 4.509 4.470 -0.001 0.000 0.286 84 S C 1.230 175.793 174.600 -0.061 0.000 1.299 84 S CA -0.194 58.024 58.200 0.031 0.000 1.067 84 S CB 0.099 63.312 63.200 0.022 0.000 0.864 84 S HN 0.955 nan 8.310 nan 0.000 0.494 85 H N 3.189 122.084 119.070 -0.291 0.000 2.548 85 H HA 0.356 4.912 4.556 -0.001 0.000 0.265 85 H C -0.249 174.874 175.328 -0.343 0.000 0.969 85 H CA -0.132 55.737 56.048 -0.298 0.000 1.155 85 H CB 0.041 29.595 29.762 -0.346 0.000 1.394 85 H HN 0.286 nan 8.280 nan 0.000 0.570 86 K N 1.416 121.310 120.400 -0.844 0.000 2.164 86 K HA 0.562 4.881 4.320 -0.001 0.000 0.258 86 K C -0.213 176.133 176.600 -0.424 0.000 0.951 86 K CA -0.729 55.067 56.287 -0.819 0.000 0.844 86 K CB 2.592 34.143 32.500 -1.582 0.000 1.099 86 K HN 0.234 nan 8.250 nan 0.000 0.435 87 A N 2.870 125.527 122.820 -0.271 0.000 2.462 87 A HA 0.126 4.445 4.320 -0.001 0.000 0.243 87 A C 0.178 177.732 177.584 -0.050 0.000 1.076 87 A CA -0.075 51.886 52.037 -0.127 0.000 0.773 87 A CB -0.289 18.639 19.000 -0.121 0.000 1.010 87 A HN 0.855 nan 8.150 nan 0.000 0.493 88 N N 0.094 118.788 118.700 -0.010 0.000 2.688 88 N HA -0.111 4.628 4.740 -0.001 0.000 0.258 88 N C -2.618 172.927 175.510 0.058 0.000 1.016 88 N CA 1.113 54.193 53.050 0.051 0.000 0.747 88 N CB -1.467 37.035 38.487 0.026 0.000 0.895 88 N HN 0.595 nan 8.380 nan 0.000 0.543 89 P HA 0.210 nan 4.420 nan 0.000 0.275 89 P C 0.096 177.373 177.300 -0.038 0.000 1.227 89 P CA -0.109 63.016 63.100 0.042 0.000 0.781 89 P CB 1.356 33.065 31.700 0.015 0.000 0.906 90 A N 1.838 124.621 122.820 -0.062 0.000 2.498 90 A HA 0.632 4.951 4.320 -0.001 0.000 0.238 90 A C 0.529 178.068 177.584 -0.076 0.000 1.225 90 A CA 0.412 52.387 52.037 -0.102 0.000 0.978 90 A CB 0.227 19.123 19.000 -0.173 0.000 1.142 90 A HN 0.698 nan 8.150 nan 0.000 0.552 91 A N -0.358 122.413 122.820 -0.082 0.000 2.604 91 A HA 0.718 5.037 4.320 -0.001 0.000 0.295 91 A C -1.547 175.972 177.584 -0.108 0.000 1.067 91 A CA -0.321 51.671 52.037 -0.075 0.000 0.683 91 A CB 0.763 19.759 19.000 -0.007 0.000 1.281 91 A HN 0.274 nan 8.150 nan 0.000 0.407 92 I N 1.067 121.578 120.570 -0.099 0.000 2.447 92 I HA 0.460 4.629 4.170 -0.001 0.000 0.287 92 I C -0.762 175.340 176.117 -0.025 0.000 1.023 92 I CA -0.657 60.595 61.300 -0.081 0.000 1.083 92 I CB 2.270 40.229 38.000 -0.068 0.000 1.245 92 I HN 0.483 nan 8.210 nan 0.000 0.434 93 K N 6.504 126.912 120.400 0.013 0.000 2.502 93 K HA 0.591 4.911 4.320 -0.001 0.000 0.254 93 K C -0.891 175.838 176.600 0.215 0.000 0.947 93 K CA -0.287 56.057 56.287 0.095 0.000 0.834 93 K CB 1.683 34.175 32.500 -0.012 0.000 1.112 93 K HN 0.446 nan 8.250 nan 0.000 0.427 94 I N 3.415 124.074 120.570 0.149 0.000 2.395 94 I HA 0.140 4.309 4.170 -0.001 0.000 0.289 94 I C 0.744 176.869 176.117 0.014 0.000 1.023 94 I CA -0.657 60.694 61.300 0.085 0.000 1.350 94 I CB 0.676 38.648 38.000 -0.047 0.000 1.409 94 I HN 0.538 nan 8.210 nan 0.000 0.507 95 H N 6.318 125.303 119.070 -0.142 0.000 2.547 95 H HA 0.093 4.648 4.556 -0.001 0.000 0.362 95 H C 0.719 175.740 175.328 -0.511 0.000 1.181 95 H CA 0.180 55.941 56.048 -0.479 0.000 1.376 95 H CB 1.299 30.919 29.762 -0.237 0.000 1.488 95 H HN 0.592 nan 8.280 nan 0.000 0.583 96 K N 1.026 120.838 120.400 -0.980 0.000 2.211 96 K HA -0.153 4.166 4.320 -0.001 0.000 0.204 96 K C 0.709 177.180 176.600 -0.215 0.000 1.047 96 K CA 1.823 57.607 56.287 -0.838 0.000 0.935 96 K CB 0.034 31.713 32.500 -1.367 0.000 0.728 96 K HN 0.620 nan 8.250 nan 0.000 0.452 97 D N -1.655 118.846 120.400 0.167 0.000 2.336 97 D HA 0.035 4.674 4.640 -0.001 0.000 0.229 97 D C 1.053 177.355 176.300 0.003 0.000 1.061 97 D CA 0.804 54.828 54.000 0.040 0.000 0.875 97 D CB 0.361 41.150 40.800 -0.017 0.000 0.904 97 D HN 0.361 nan 8.370 nan 0.000 0.525 98 G N 0.040 108.840 108.800 0.000 0.000 2.258 98 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.233 98 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.233 98 G C 0.443 175.351 174.900 0.014 0.000 1.006 98 G CA -0.143 44.952 45.100 -0.007 0.000 0.620 98 G HN 0.452 nan 8.290 nan 0.000 0.511 99 R N -0.128 120.417 120.500 0.076 0.000 2.679 99 R HA 0.452 4.791 4.340 -0.001 0.000 0.268 99 R C -0.214 176.203 176.300 0.194 0.000 1.044 99 R CA -0.189 55.977 56.100 0.110 0.000 1.105 99 R CB 0.362 30.763 30.300 0.168 0.000 0.989 99 R HN 0.150 nan 8.270 nan 0.000 0.447 100 L N 3.613 124.880 121.223 0.072 0.000 2.275 100 L HA 0.299 4.638 4.340 -0.001 0.000 0.288 100 L C -0.659 176.281 176.870 0.117 0.000 1.046 100 L CA 0.267 55.142 54.840 0.058 0.000 0.805 100 L CB 0.603 42.604 42.059 -0.096 0.000 1.193 100 L HN 0.358 nan 8.230 nan 0.000 0.426 101 F N 3.210 123.098 119.950 -0.104 0.000 2.415 101 F HA 0.510 5.037 4.527 -0.001 0.000 0.348 101 F C 0.103 175.687 175.800 -0.361 0.000 1.119 101 F CA -0.795 57.069 58.000 -0.226 0.000 1.069 101 F CB 1.519 40.389 39.000 -0.216 0.000 1.124 101 F HN 0.006 nan 8.300 nan 0.000 0.472 102 V N 3.502 123.110 119.914 -0.510 0.000 2.378 102 V HA 0.291 4.410 4.120 -0.001 0.000 0.288 102 V C -0.388 175.455 176.094 -0.417 0.000 1.016 102 V CA -0.931 61.017 62.300 -0.587 0.000 0.840 102 V CB 1.262 32.414 31.823 -1.119 0.000 0.994 102 V HN 0.812 nan 8.190 nan 0.000 0.431 103 C N 6.082 125.242 119.300 -0.234 0.000 2.452 103 C HA 0.701 5.160 4.460 -0.001 0.000 0.379 103 C C -0.157 174.806 174.990 -0.045 0.000 1.275 103 C CA -0.662 58.245 59.018 -0.185 0.000 2.056 103 C CB -0.706 26.936 27.740 -0.164 0.000 2.506 103 C HN 0.882 nan 8.230 nan 0.000 0.560 104 Y N 0.189 120.407 120.300 -0.137 0.000 2.524 104 Y HA 0.656 5.205 4.550 -0.001 0.000 0.347 104 Y C -0.087 175.774 175.900 -0.065 0.000 1.005 104 Y CA -1.401 56.644 58.100 -0.090 0.000 1.025 104 Y CB 0.474 38.906 38.460 -0.046 0.000 1.275 104 Y HN 0.433 nan 8.280 nan 0.000 0.460 105 L N 2.734 123.996 121.223 0.066 0.000 2.446 105 L HA 0.325 4.664 4.340 -0.001 0.000 0.219 105 L C 1.614 178.468 176.870 -0.027 0.000 1.116 105 L CA 0.618 55.482 54.840 0.040 0.000 0.844 105 L CB -0.603 41.561 42.059 0.174 0.000 0.970 105 L HN 1.210 nan 8.230 nan 0.000 0.457 106 G N 2.135 110.950 108.800 0.024 0.000 2.591 106 G HA2 -0.433 3.527 3.960 -0.001 0.000 0.298 106 G HA3 -0.433 3.527 3.960 -0.001 0.000 0.298 106 G C 0.420 175.110 174.900 -0.349 0.000 1.195 106 G CA 0.526 45.602 45.100 -0.040 0.000 0.989 106 G HN 0.514 nan 8.290 nan 0.000 0.551 107 D N 0.474 120.738 120.400 -0.226 0.000 2.328 107 D HA 0.302 4.941 4.640 -0.001 0.000 0.226 107 D C 1.389 177.619 176.300 -0.116 0.000 1.066 107 D CA 0.676 54.528 54.000 -0.247 0.000 0.861 107 D CB -0.517 40.249 40.800 -0.055 0.000 0.912 107 D HN 0.950 nan 8.370 nan 0.000 0.521 108 F N -0.775 119.252 119.950 0.128 0.000 2.748 108 F HA -0.337 4.189 4.527 -0.001 0.000 0.370 108 F C 1.632 177.513 175.800 0.136 0.000 0.620 108 F CA 1.143 59.239 58.000 0.161 0.000 1.233 108 F CB -1.256 37.844 39.000 0.167 0.000 1.708 108 F HN 0.115 nan 8.300 nan 0.000 0.298 109 K N -0.369 120.167 120.400 0.226 0.000 2.286 109 K HA 0.238 4.557 4.320 -0.001 0.000 0.203 109 K C 1.631 178.295 176.600 0.105 0.000 1.078 109 K CA 1.230 57.612 56.287 0.158 0.000 0.957 109 K CB 0.459 33.030 32.500 0.118 0.000 1.018 109 K HN 0.300 nan 8.250 nan 0.000 0.484 110 S N -0.774 114.970 115.700 0.072 0.000 2.389 110 S HA -0.069 4.400 4.470 -0.001 0.000 0.261 110 S C 1.020 175.628 174.600 0.013 0.000 0.992 110 S CA -0.012 58.207 58.200 0.031 0.000 1.497 110 S CB -0.150 63.052 63.200 0.003 0.000 1.217 110 S HN 0.149 nan 8.310 nan 0.000 0.633 111 T N 0.678 115.245 114.554 0.022 0.000 3.366 111 T HA 0.542 4.891 4.350 -0.001 0.000 0.249 111 T C 0.849 175.579 174.700 0.051 0.000 1.028 111 T CA 0.277 62.395 62.100 0.029 0.000 0.938 111 T CB -0.276 68.609 68.868 0.030 0.000 1.046 111 T HN 0.593 nan 8.240 nan 0.000 0.587 112 G N -0.687 108.094 108.800 -0.032 0.000 2.535 112 G HA2 0.727 4.686 3.960 -0.001 0.000 0.303 112 G HA3 0.727 4.686 3.960 -0.001 0.000 0.303 112 G C 0.007 174.584 174.900 -0.538 0.000 1.237 112 G CA -0.361 44.591 45.100 -0.247 0.000 0.986 112 G HN 0.777 nan 8.290 nan 0.000 0.494 113 G N -1.713 106.337 108.800 -1.250 0.000 2.356 113 G HA2 0.439 4.398 3.960 -0.001 0.000 0.281 113 G HA3 0.439 4.398 3.960 -0.001 0.000 0.281 113 G C -1.797 172.504 174.900 -1.000 0.000 1.246 113 G CA -0.726 43.819 45.100 -0.926 0.000 0.889 113 G HN 0.784 nan 8.290 nan 0.000 0.486 114 I N 1.091 121.417 120.570 -0.405 0.000 2.548 114 I HA 0.479 4.648 4.170 -0.001 0.000 0.287 114 I C -0.815 175.330 176.117 0.047 0.000 1.103 114 I CA -0.679 60.500 61.300 -0.201 0.000 1.049 114 I CB 1.948 39.755 38.000 -0.323 0.000 1.232 114 I HN 0.615 nan 8.210 nan 0.000 0.429 115 F N 4.734 124.718 119.950 0.057 0.000 2.575 115 F HA 1.000 5.526 4.527 -0.001 0.000 0.330 115 F C -0.355 175.298 175.800 -0.244 0.000 1.056 115 F CA -0.796 57.174 58.000 -0.050 0.000 0.964 115 F CB 1.398 40.432 39.000 0.056 0.000 1.258 115 F HN 0.397 nan 8.300 nan 0.000 0.484 116 A N 1.141 123.919 122.820 -0.070 0.000 2.423 116 A HA 1.022 5.341 4.320 -0.001 0.000 0.304 116 A C -1.078 176.511 177.584 0.009 0.000 1.104 116 A CA -0.318 51.497 52.037 -0.370 0.000 0.757 116 A CB 1.260 19.730 19.000 -0.882 0.000 1.313 116 A HN 2.016 nan 8.150 nan 0.000 0.423 117 A N -0.291 122.500 122.820 -0.048 0.000 2.566 117 A HA 0.775 5.094 4.320 -0.001 0.000 0.290 117 A C -0.035 177.475 177.584 -0.123 0.000 1.071 117 A CA 0.152 52.148 52.037 -0.068 0.000 0.658 117 A CB 0.014 18.992 19.000 -0.035 0.000 1.285 117 A HN 2.158 nan 8.150 nan 0.000 0.427 118 T N -1.539 112.902 114.554 -0.188 0.000 2.754 118 T HA 0.397 4.747 4.350 -0.001 0.000 0.286 118 T C 0.959 175.540 174.700 -0.198 0.000 0.997 118 T CA 0.557 62.565 62.100 -0.154 0.000 0.982 118 T CB 0.594 69.380 68.868 -0.136 0.000 1.027 118 T HN 0.958 nan 8.240 nan 0.000 0.529 119 E N 0.490 120.630 120.200 -0.099 0.000 2.409 119 E HA -0.140 4.209 4.350 -0.001 0.000 0.198 119 E C 1.035 177.696 176.600 0.102 0.000 1.024 119 E CA 0.733 57.140 56.400 0.012 0.000 0.861 119 E CB -0.279 29.512 29.700 0.153 0.000 0.788 119 E HN 0.547 nan 8.360 nan 0.000 0.521 120 N N 0.357 118.996 118.700 -0.103 0.000 2.236 120 N HA 0.073 4.812 4.740 -0.001 0.000 0.196 120 N C 0.814 176.046 175.510 -0.462 0.000 1.114 120 N CA 0.773 53.758 53.050 -0.108 0.000 0.859 120 N CB 1.364 39.817 38.487 -0.057 0.000 0.982 120 N HN 0.414 nan 8.380 nan 0.000 0.493 121 G N 1.103 109.251 108.800 -1.086 0.000 2.132 121 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.234 121 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.234 121 G C -0.429 174.101 174.900 -0.617 0.000 0.989 121 G CA -0.116 44.100 45.100 -1.474 0.000 0.676 121 G HN 0.253 nan 8.290 nan 0.000 0.522 122 D N 0.498 120.653 120.400 -0.408 0.000 2.388 122 D HA 0.395 5.034 4.640 -0.001 0.000 0.254 122 D C 0.933 177.100 176.300 -0.221 0.000 1.111 122 D CA -0.312 53.534 54.000 -0.256 0.000 0.993 122 D CB 0.293 40.988 40.800 -0.174 0.000 1.118 122 D HN 0.119 nan 8.370 nan 0.000 0.502 123 N N 0.314 118.910 118.700 -0.173 0.000 2.714 123 N HA -0.187 4.552 4.740 -0.001 0.000 0.253 123 N C -0.458 174.965 175.510 -0.146 0.000 1.024 123 N CA 0.363 53.331 53.050 -0.138 0.000 0.726 123 N CB -1.390 37.034 38.487 -0.105 0.000 0.908 123 N HN 0.417 nan 8.380 nan 0.000 0.542 124 L N 0.546 121.649 121.223 -0.201 0.000 2.499 124 L HA -0.004 4.336 4.340 -0.001 0.000 0.273 124 L C 1.137 177.936 176.870 -0.120 0.000 1.195 124 L CA 0.575 55.288 54.840 -0.211 0.000 0.882 124 L CB 0.294 42.065 42.059 -0.480 0.000 1.133 124 L HN 0.294 nan 8.230 nan 0.000 0.483 125 Q N 1.754 121.538 119.800 -0.027 0.000 2.377 125 Q HA 0.424 4.763 4.340 -0.001 0.000 0.279 125 Q C -1.810 174.223 176.000 0.055 0.000 1.049 125 Q CA -1.063 54.736 55.803 -0.007 0.000 0.825 125 Q CB 2.474 31.194 28.738 -0.030 0.000 1.401 125 Q HN 0.371 nan 8.270 nan 0.000 0.404 126 D N 2.904 123.340 120.400 0.059 0.000 2.347 126 D HA 0.187 4.826 4.640 -0.001 0.000 0.235 126 D C 0.745 177.066 176.300 0.035 0.000 1.149 126 D CA -0.221 53.831 54.000 0.087 0.000 0.850 126 D CB 1.323 42.178 40.800 0.090 0.000 1.061 126 D HN 0.484 nan 8.370 nan 0.000 0.487 127 I N 1.646 122.198 120.570 -0.029 0.000 2.296 127 I HA 0.002 4.172 4.170 -0.001 0.000 0.242 127 I C 0.987 177.092 176.117 -0.019 0.000 1.087 127 I CA 0.824 62.072 61.300 -0.086 0.000 1.393 127 I CB 0.021 37.850 38.000 -0.284 0.000 1.093 127 I HN 0.275 nan 8.210 nan 0.000 0.421 128 I N 1.993 122.533 120.570 -0.049 0.000 2.411 128 I HA 0.218 4.387 4.170 -0.001 0.000 0.284 128 I C 0.521 176.630 176.117 -0.014 0.000 1.012 128 I CA -0.701 60.562 61.300 -0.062 0.000 1.119 128 I CB 1.263 39.121 38.000 -0.237 0.000 1.261 128 I HN 0.162 nan 8.210 nan 0.000 0.448 129 E N 4.931 125.152 120.200 0.035 0.000 2.398 129 E HA -0.047 4.302 4.350 -0.001 0.000 0.263 129 E C 0.273 176.903 176.600 0.050 0.000 1.046 129 E CA 0.039 56.476 56.400 0.062 0.000 0.908 129 E CB 1.504 31.236 29.700 0.053 0.000 0.963 129 E HN 0.605 nan 8.360 nan 0.000 0.431 130 D N 4.496 124.953 120.400 0.095 0.000 2.144 130 D HA -0.163 4.476 4.640 -0.001 0.000 0.207 130 D C 1.999 178.322 176.300 0.037 0.000 0.970 130 D CA 1.003 55.051 54.000 0.080 0.000 0.853 130 D CB -0.460 40.478 40.800 0.231 0.000 1.007 130 D HN 0.441 nan 8.370 nan 0.000 0.469 131 L N 0.957 122.202 121.223 0.037 0.000 2.156 131 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 131 L C 2.443 179.308 176.870 -0.008 0.000 1.095 131 L CA 1.381 56.228 54.840 0.012 0.000 0.770 131 L CB -0.543 41.524 42.059 0.014 0.000 0.914 131 L HN 0.158 nan 8.230 nan 0.000 0.439 132 S N -1.635 114.061 115.700 -0.006 0.000 2.603 132 S HA -0.003 4.467 4.470 -0.001 0.000 0.220 132 S C 0.885 175.451 174.600 -0.057 0.000 0.967 132 S CA 0.075 58.263 58.200 -0.021 0.000 0.920 132 S CB -0.642 62.556 63.200 -0.003 0.000 0.773 132 S HN 0.461 nan 8.310 nan 0.000 0.529 133 T N -2.416 112.093 114.554 -0.076 0.000 2.885 133 T HA 0.805 5.154 4.350 -0.001 0.000 0.285 133 T C 0.719 175.266 174.700 -0.255 0.000 1.019 133 T CA -0.367 61.613 62.100 -0.200 0.000 1.010 133 T CB 1.721 70.544 68.868 -0.074 0.000 1.022 133 T HN 0.119 nan 8.240 nan 0.000 0.466 134 A N 1.225 123.773 122.820 -0.454 0.000 2.208 134 A HA 0.286 4.605 4.320 -0.001 0.000 0.209 134 A C 0.320 177.778 177.584 -0.209 0.000 1.161 134 A CA -0.215 51.646 52.037 -0.293 0.000 0.782 134 A CB -0.896 17.941 19.000 -0.272 0.000 0.816 134 A HN 0.851 nan 8.150 nan 0.000 0.477 135 Y N -1.457 118.812 120.300 -0.050 0.000 2.578 135 Y HA 0.256 4.805 4.550 -0.001 0.000 0.339 135 Y C 0.472 176.348 175.900 -0.039 0.000 1.231 135 Y CA -0.474 57.608 58.100 -0.030 0.000 1.461 135 Y CB 0.284 38.703 38.460 -0.070 0.000 1.323 135 Y HN 0.077 nan 8.280 nan 0.000 0.590 136 C N 4.877 124.307 119.300 0.216 0.000 2.534 136 C HA 0.444 4.904 4.460 -0.001 0.000 0.309 136 C C -0.145 174.946 174.990 0.168 0.000 1.072 136 C CA -1.141 57.965 59.018 0.145 0.000 1.441 136 C CB -1.241 26.652 27.740 0.255 0.000 1.906 136 C HN 0.626 nan 8.230 nan 0.000 0.429 137 I N 2.570 123.127 120.570 -0.022 0.000 2.325 137 I HA 0.174 4.343 4.170 -0.001 0.000 0.291 137 I C 0.883 176.976 176.117 -0.039 0.000 1.019 137 I CA 0.388 61.675 61.300 -0.022 0.000 1.302 137 I CB 1.153 38.971 38.000 -0.302 0.000 1.401 137 I HN 0.598 nan 8.210 nan 0.000 0.485 138 D N 3.240 123.668 120.400 0.047 0.000 2.323 138 D HA 0.014 4.653 4.640 -0.001 0.000 0.218 138 D C 0.176 176.465 176.300 -0.018 0.000 0.973 138 D CA 0.859 54.810 54.000 -0.083 0.000 0.890 138 D CB 0.641 41.363 40.800 -0.131 0.000 1.011 138 D HN 0.546 nan 8.370 nan 0.000 0.499 139 D N -1.228 119.215 120.400 0.072 0.000 2.665 139 D HA 0.353 4.992 4.640 -0.001 0.000 0.287 139 D C -1.185 175.185 176.300 0.116 0.000 1.266 139 D CA -0.517 53.532 54.000 0.081 0.000 0.830 139 D CB 1.461 42.334 40.800 0.123 0.000 1.356 139 D HN 0.109 nan 8.370 nan 0.000 0.437 140 M N -0.828 118.816 119.600 0.073 0.000 2.773 140 M HA 0.680 5.160 4.480 -0.001 0.000 0.270 140 M C -1.912 174.412 176.300 0.039 0.000 1.238 140 M CA -0.942 54.400 55.300 0.071 0.000 0.832 140 M CB 2.387 34.889 32.600 -0.164 0.000 1.672 140 M HN 0.113 nan 8.290 nan 0.000 0.480 141 V N 1.595 121.553 119.914 0.074 0.000 2.752 141 V HA 0.567 4.686 4.120 -0.001 0.000 0.302 141 V C -1.875 174.313 176.094 0.156 0.000 1.133 141 V CA -0.387 61.991 62.300 0.130 0.000 0.919 141 V CB 2.158 34.122 31.823 0.235 0.000 1.026 141 V HN 0.816 nan 8.190 nan 0.000 0.429 142 F N 5.118 125.149 119.950 0.135 0.000 2.399 142 F HA 0.467 4.993 4.527 -0.001 0.000 0.342 142 F C 0.806 176.612 175.800 0.009 0.000 1.106 142 F CA 0.023 58.014 58.000 -0.015 0.000 1.196 142 F CB 1.019 39.847 39.000 -0.287 0.000 1.163 142 F HN 0.775 nan 8.300 nan 0.000 0.547 143 D N -0.308 120.202 120.400 0.183 0.000 2.466 143 D HA 0.126 4.765 4.640 -0.001 0.000 0.262 143 D C 0.897 177.152 176.300 -0.075 0.000 1.177 143 D CA -0.530 53.569 54.000 0.166 0.000 1.035 143 D CB 0.565 41.526 40.800 0.267 0.000 1.105 143 D HN 0.387 nan 8.370 nan 0.000 0.551 144 S N -0.954 114.780 115.700 0.057 0.000 2.507 144 S HA -0.142 4.327 4.470 -0.001 0.000 0.235 144 S C 1.055 175.680 174.600 0.041 0.000 0.988 144 S CA 0.517 58.776 58.200 0.098 0.000 0.944 144 S CB -0.502 62.794 63.200 0.161 0.000 0.762 144 S HN 0.526 nan 8.310 nan 0.000 0.526 145 K N 0.429 120.804 120.400 -0.043 0.000 2.367 145 K HA 0.342 4.662 4.320 -0.001 0.000 0.194 145 K C 1.314 177.857 176.600 -0.095 0.000 1.027 145 K CA 0.382 56.666 56.287 -0.004 0.000 1.075 145 K CB 0.161 32.687 32.500 0.043 0.000 0.845 145 K HN 0.491 nan 8.250 nan 0.000 0.529 146 G N 1.107 109.626 108.800 -0.468 0.000 2.179 146 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.220 146 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.220 146 G C 0.430 175.361 174.900 0.052 0.000 0.990 146 G CA -0.296 44.511 45.100 -0.489 0.000 0.646 146 G HN 0.487 nan 8.290 nan 0.000 0.517 147 G N -0.235 108.595 108.800 0.049 0.000 2.588 147 G HA2 0.863 4.823 3.960 -0.001 0.000 0.281 147 G HA3 0.863 4.823 3.960 -0.001 0.000 0.281 147 G C -0.323 174.631 174.900 0.090 0.000 1.236 147 G CA -0.195 44.905 45.100 0.000 0.000 0.969 147 G HN 1.488 nan 8.290 nan 0.000 0.504 148 F N -2.880 116.814 119.950 -0.427 0.000 2.678 148 F HA 0.628 5.154 4.527 -0.001 0.000 0.308 148 F C -1.992 173.584 175.800 -0.374 0.000 1.118 148 F CA -2.050 55.753 58.000 -0.328 0.000 0.959 148 F CB 1.093 39.766 39.000 -0.546 0.000 1.305 148 F HN 0.422 nan 8.300 nan 0.000 0.443 149 Y N 2.552 122.991 120.300 0.232 0.000 2.360 149 Y HA 0.663 5.213 4.550 -0.001 0.000 0.337 149 Y C -0.348 175.709 175.900 0.262 0.000 1.039 149 Y CA -1.013 57.180 58.100 0.155 0.000 1.109 149 Y CB 1.620 40.157 38.460 0.128 0.000 1.201 149 Y HN 0.665 nan 8.280 nan 0.000 0.458 150 F N -0.856 119.243 119.950 0.247 0.000 2.603 150 F HA 0.836 5.362 4.527 -0.001 0.000 0.317 150 F C -0.614 175.281 175.800 0.158 0.000 1.066 150 F CA -1.260 56.847 58.000 0.178 0.000 0.941 150 F CB 1.343 40.426 39.000 0.139 0.000 1.291 150 F HN 0.371 nan 8.300 nan 0.000 0.472 151 T N -0.507 114.279 114.554 0.386 0.000 2.795 151 T HA 0.308 4.657 4.350 -0.001 0.000 0.282 151 T C -1.050 173.904 174.700 0.423 0.000 0.980 151 T CA -0.630 61.642 62.100 0.286 0.000 1.012 151 T CB 1.283 70.289 68.868 0.230 0.000 0.936 151 T HN 0.677 nan 8.240 nan 0.000 0.457 152 D N 2.070 122.701 120.400 0.385 0.000 2.380 152 D HA 0.187 4.827 4.640 -0.001 0.000 0.230 152 D C -1.064 175.444 176.300 0.348 0.000 1.154 152 D CA -1.073 53.186 54.000 0.431 0.000 0.859 152 D CB 0.164 41.268 40.800 0.507 0.000 1.045 152 D HN 0.532 nan 8.370 nan 0.000 0.495 153 F N 5.181 125.238 119.950 0.179 0.000 2.626 153 F HA 0.284 4.811 4.527 -0.001 0.000 0.353 153 F C 0.160 176.045 175.800 0.142 0.000 1.230 153 F CA -0.206 57.876 58.000 0.135 0.000 1.298 153 F CB -0.271 38.806 39.000 0.129 0.000 1.670 153 F HN 0.135 nan 8.300 nan 0.000 0.633 154 R N 1.463 122.007 120.500 0.073 0.000 2.808 154 R HA 0.721 5.060 4.340 -0.001 0.000 0.272 154 R C 0.134 176.416 176.300 -0.030 0.000 0.995 154 R CA -0.609 55.527 56.100 0.061 0.000 0.917 154 R CB 1.830 32.204 30.300 0.123 0.000 1.217 154 R HN 0.589 nan 8.270 nan 0.000 0.471 155 G N 0.606 109.403 108.800 -0.006 0.000 2.545 155 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.216 155 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.216 155 G C -1.339 173.570 174.900 0.016 0.000 1.314 155 G CA 0.034 45.089 45.100 -0.075 0.000 0.906 155 G HN 0.782 nan 8.290 nan 0.000 0.563 156 Y N -3.797 116.478 120.300 -0.041 0.000 2.871 156 Y HA 0.629 5.178 4.550 -0.001 0.000 0.331 156 Y C 1.651 177.543 175.900 -0.014 0.000 1.378 156 Y CA 0.442 58.518 58.100 -0.040 0.000 1.079 156 Y CB 0.101 38.549 38.460 -0.020 0.000 1.441 156 Y HN 1.768 nan 8.280 nan 0.000 0.446 157 S N 0.330 116.194 115.700 0.274 0.000 2.427 157 S HA -0.348 4.121 4.470 -0.001 0.000 0.261 157 S C 1.446 176.093 174.600 0.078 0.000 1.091 157 S CA 2.822 61.122 58.200 0.167 0.000 1.251 157 S CB -1.913 61.404 63.200 0.196 0.000 1.160 157 S HN 1.339 nan 8.310 nan 0.000 0.436 158 T N -1.858 112.760 114.554 0.107 0.000 3.163 158 T HA 0.340 4.689 4.350 -0.001 0.000 0.252 158 T C 0.204 174.798 174.700 -0.178 0.000 1.056 158 T CA 0.107 62.212 62.100 0.008 0.000 0.947 158 T CB -0.591 68.335 68.868 0.096 0.000 1.016 158 T HN 0.438 nan 8.240 nan 0.000 0.554 159 N N 2.485 120.908 118.700 -0.463 0.000 2.790 159 N HA 0.306 5.045 4.740 -0.001 0.000 0.256 159 N C -2.993 172.299 175.510 -0.364 0.000 1.409 159 N CA -2.104 50.608 53.050 -0.565 0.000 0.799 159 N CB 1.420 39.169 38.487 -1.229 0.000 1.170 159 N HN 0.059 nan 8.380 nan 0.000 0.507 160 P HA 0.083 nan 4.420 nan 0.000 0.241 160 P C 0.533 177.790 177.300 -0.071 0.000 1.760 160 P CA -0.014 63.023 63.100 -0.105 0.000 1.081 160 P CB 0.021 31.687 31.700 -0.058 0.000 1.975 161 L N 0.179 121.356 121.223 -0.076 0.000 2.313 161 L HA 0.089 4.428 4.340 -0.001 0.000 0.214 161 L C 1.779 178.679 176.870 0.049 0.000 1.119 161 L CA 0.417 55.248 54.840 -0.015 0.000 0.809 161 L CB -0.567 41.483 42.059 -0.015 0.000 0.933 161 L HN 0.253 nan 8.230 nan 0.000 0.449 162 G N -0.585 108.234 108.800 0.032 0.000 2.611 162 G HA2 0.492 4.451 3.960 -0.001 0.000 0.273 162 G HA3 0.492 4.451 3.960 -0.001 0.000 0.273 162 G C -0.053 174.897 174.900 0.084 0.000 1.305 162 G CA 0.427 45.579 45.100 0.086 0.000 1.010 162 G HN 0.308 nan 8.290 nan 0.000 0.509 163 G N -2.951 105.910 108.800 0.102 0.000 2.317 163 G HA2 0.491 4.450 3.960 -0.001 0.000 0.293 163 G HA3 0.491 4.450 3.960 -0.001 0.000 0.293 163 G C -1.970 172.875 174.900 -0.092 0.000 1.287 163 G CA -0.125 44.945 45.100 -0.051 0.000 0.850 163 G HN 1.139 nan 8.290 nan 0.000 0.515 164 V N 0.264 119.942 119.914 -0.394 0.000 2.656 164 V HA 0.765 4.885 4.120 -0.001 0.000 0.307 164 V C -1.292 174.350 176.094 -0.754 0.000 1.051 164 V CA -0.643 61.432 62.300 -0.374 0.000 0.893 164 V CB 1.474 33.165 31.823 -0.220 0.000 0.999 164 V HN 0.681 nan 8.190 nan 0.000 0.426 165 Y N 2.659 122.579 120.300 -0.633 0.000 2.545 165 Y HA 0.605 5.155 4.550 -0.001 0.000 0.348 165 Y C -0.785 174.817 175.900 -0.496 0.000 1.002 165 Y CA -1.015 56.706 58.100 -0.632 0.000 1.039 165 Y CB 1.881 39.739 38.460 -1.003 0.000 1.271 165 Y HN 0.630 nan 8.280 nan 0.000 0.467 166 Y N 1.520 121.653 120.300 -0.278 0.000 2.352 166 Y HA 0.718 5.267 4.550 -0.001 0.000 0.339 166 Y C -1.273 174.400 175.900 -0.379 0.000 0.992 166 Y CA -1.223 56.610 58.100 -0.445 0.000 1.100 166 Y CB 1.132 39.302 38.460 -0.483 0.000 1.192 166 Y HN 0.397 nan 8.280 nan 0.000 0.458 167 V N 6.364 125.488 119.914 -1.316 0.000 2.398 167 V HA 0.328 4.447 4.120 -0.001 0.000 0.286 167 V C -0.150 175.237 176.094 -1.179 0.000 1.026 167 V CA -0.791 60.871 62.300 -1.063 0.000 0.868 167 V CB 1.349 32.359 31.823 -1.354 0.000 0.982 167 V HN 0.939 nan 8.190 nan 0.000 0.443 168 S N 5.095 120.473 115.700 -0.537 0.000 2.576 168 S HA 0.187 4.656 4.470 -0.001 0.000 0.272 168 S C -1.734 172.796 174.600 -0.117 0.000 1.352 168 S CA -0.675 57.372 58.200 -0.255 0.000 1.021 168 S CB 0.576 63.749 63.200 -0.045 0.000 0.887 168 S HN 0.556 nan 8.310 nan 0.000 0.542 169 P HA -0.140 nan 4.420 nan 0.000 0.217 169 P C 0.744 177.803 177.300 -0.403 0.000 1.148 169 P CA 1.601 64.643 63.100 -0.098 0.000 0.828 169 P CB -0.169 31.506 31.700 -0.043 0.000 0.783 170 D N -1.834 118.410 120.400 -0.261 0.000 2.349 170 D HA -0.100 4.539 4.640 -0.001 0.000 0.224 170 D C 0.533 176.722 176.300 -0.185 0.000 1.029 170 D CA -0.194 53.624 54.000 -0.305 0.000 0.879 170 D CB -1.356 39.378 40.800 -0.110 0.000 0.906 170 D HN 0.268 nan 8.370 nan 0.000 0.528 171 F N -0.830 119.155 119.950 0.058 0.000 3.006 171 F HA -0.309 4.217 4.527 -0.001 0.000 0.289 171 F C 1.332 177.148 175.800 0.027 0.000 0.772 171 F CA 0.164 58.201 58.000 0.061 0.000 1.162 171 F CB -1.444 37.669 39.000 0.188 0.000 1.382 171 F HN 0.122 nan 8.300 nan 0.000 0.406 172 R N -0.574 120.015 120.500 0.148 0.000 2.308 172 R HA 0.163 4.502 4.340 -0.001 0.000 0.202 172 R C 0.249 176.588 176.300 0.066 0.000 0.898 172 R CA 0.847 57.006 56.100 0.098 0.000 1.046 172 R CB 0.647 30.987 30.300 0.066 0.000 1.026 172 R HN 0.039 nan 8.270 nan 0.000 0.512 173 T N 0.873 115.452 114.554 0.042 0.000 2.848 173 T HA 0.413 4.762 4.350 -0.001 0.000 0.285 173 T C -0.822 173.880 174.700 0.002 0.000 0.995 173 T CA -0.457 61.662 62.100 0.033 0.000 0.970 173 T CB 2.826 71.715 68.868 0.034 0.000 0.976 173 T HN -0.262 nan 8.240 nan 0.000 0.441 174 V N 3.294 123.234 119.914 0.044 0.000 2.448 174 V HA 0.619 4.738 4.120 -0.001 0.000 0.295 174 V C -0.124 176.038 176.094 0.114 0.000 1.025 174 V CA -0.646 61.687 62.300 0.055 0.000 0.859 174 V CB 1.994 33.890 31.823 0.122 0.000 0.988 174 V HN 1.005 nan 8.190 nan 0.000 0.431 175 T N 6.820 121.446 114.554 0.119 0.000 2.840 175 T HA 0.447 4.796 4.350 -0.001 0.000 0.287 175 T C -2.811 171.958 174.700 0.116 0.000 0.991 175 T CA -1.355 60.822 62.100 0.130 0.000 0.964 175 T CB 2.045 70.977 68.868 0.106 0.000 0.954 175 T HN 0.349 nan 8.240 nan 0.000 0.438 176 P HA 0.229 nan 4.420 nan 0.000 0.268 176 P C 0.301 177.472 177.300 -0.214 0.000 1.204 176 P CA -0.332 62.659 63.100 -0.181 0.000 0.768 176 P CB 0.604 32.260 31.700 -0.074 0.000 0.842 177 I N 2.808 123.175 120.570 -0.338 0.000 2.899 177 I HA 0.279 4.448 4.170 -0.001 0.000 0.257 177 I C 1.072 177.056 176.117 -0.223 0.000 1.115 177 I CA 0.720 61.903 61.300 -0.196 0.000 1.451 177 I CB -0.251 37.684 38.000 -0.109 0.000 1.251 177 I HN 0.303 nan 8.210 nan 0.000 0.456 178 I N 0.141 120.527 120.570 -0.306 0.000 2.692 178 I HA 0.273 4.442 4.170 -0.001 0.000 0.293 178 I C -1.178 174.765 176.117 -0.289 0.000 1.200 178 I CA -0.319 60.834 61.300 -0.244 0.000 1.036 178 I CB 2.267 40.145 38.000 -0.204 0.000 1.258 178 I HN 0.110 nan 8.210 nan 0.000 0.421 179 Q N 3.764 123.448 119.800 -0.195 0.000 2.962 179 Q HA 0.528 4.867 4.340 -0.001 0.000 0.282 179 Q C -0.554 175.394 176.000 -0.086 0.000 1.058 179 Q CA -0.996 54.722 55.803 -0.142 0.000 0.854 179 Q CB 1.513 30.199 28.738 -0.087 0.000 1.441 179 Q HN 0.730 nan 8.270 nan 0.000 0.497 180 N N -0.119 118.554 118.700 -0.046 0.000 2.756 180 N HA -0.172 4.567 4.740 -0.001 0.000 0.248 180 N C -1.497 173.989 175.510 -0.040 0.000 1.062 180 N CA 0.007 53.037 53.050 -0.033 0.000 0.696 180 N CB -1.043 37.431 38.487 -0.021 0.000 0.946 180 N HN 0.324 nan 8.380 nan 0.000 0.548 181 I N 0.335 120.869 120.570 -0.059 0.000 2.433 181 I HA 0.178 4.347 4.170 -0.001 0.000 0.292 181 I C 0.257 176.344 176.117 -0.050 0.000 1.001 181 I CA -0.621 60.634 61.300 -0.074 0.000 1.119 181 I CB 1.821 39.719 38.000 -0.170 0.000 1.289 181 I HN 0.012 nan 8.210 nan 0.000 0.438 182 S N 5.245 120.927 115.700 -0.029 0.000 3.900 182 S HA 0.209 4.678 4.470 -0.001 0.000 0.248 182 S C -0.215 174.337 174.600 -0.081 0.000 1.310 182 S CA -0.339 57.831 58.200 -0.050 0.000 0.915 182 S CB -0.496 62.696 63.200 -0.012 0.000 1.588 182 S HN 0.498 nan 8.310 nan 0.000 0.472 183 V N 0.361 120.201 119.914 -0.124 0.000 3.906 183 V HA -0.196 3.924 4.120 -0.001 0.000 0.429 183 V C 0.551 176.563 176.094 -0.136 0.000 0.673 183 V CA 0.156 62.306 62.300 -0.250 0.000 1.832 183 V CB -2.434 29.102 31.823 -0.479 0.000 2.254 183 V HN 0.861 nan 8.190 nan 0.000 0.488 184 A N 3.330 126.140 122.820 -0.016 0.000 2.450 184 A HA 0.698 5.017 4.320 -0.001 0.000 0.255 184 A C 0.825 178.532 177.584 0.206 0.000 1.096 184 A CA 0.805 52.876 52.037 0.057 0.000 0.778 184 A CB 0.740 19.774 19.000 0.057 0.000 1.031 184 A HN 0.877 nan 8.150 nan 0.000 0.494 185 N N 1.734 120.552 118.700 0.196 0.000 3.420 185 N HA 0.152 4.891 4.740 -0.001 0.000 0.211 185 N C 0.850 176.460 175.510 0.166 0.000 1.201 185 N CA 0.885 54.105 53.050 0.283 0.000 1.134 185 N CB -0.027 38.617 38.487 0.261 0.000 1.366 185 N HN 0.730 nan 8.380 nan 0.000 0.606 186 G N 1.157 110.022 108.800 0.110 0.000 2.503 186 G HA2 0.525 4.484 3.960 -0.001 0.000 0.257 186 G HA3 0.525 4.484 3.960 -0.001 0.000 0.257 186 G C -0.700 174.266 174.900 0.111 0.000 1.214 186 G CA -0.193 44.953 45.100 0.077 0.000 0.839 186 G HN 0.409 nan 8.290 nan 0.000 0.559 187 I N 0.282 120.924 120.570 0.120 0.000 2.775 187 I HA 0.678 4.847 4.170 -0.001 0.000 0.295 187 I C -0.797 175.422 176.117 0.171 0.000 1.287 187 I CA -0.757 60.629 61.300 0.143 0.000 1.029 187 I CB 2.076 40.158 38.000 0.137 0.000 1.282 187 I HN 0.831 nan 8.210 nan 0.000 0.426 188 A N 7.064 130.007 122.820 0.205 0.000 2.589 188 A HA 0.710 5.029 4.320 -0.001 0.000 0.296 188 A C -2.138 175.593 177.584 0.246 0.000 1.062 188 A CA -0.498 51.686 52.037 0.245 0.000 0.686 188 A CB 1.538 20.696 19.000 0.264 0.000 1.282 188 A HN 0.630 nan 8.150 nan 0.000 0.404 189 L N 2.022 123.366 121.223 0.202 0.000 2.322 189 L HA 0.530 4.869 4.340 -0.001 0.000 0.279 189 L C 1.132 178.098 176.870 0.160 0.000 1.036 189 L CA -0.592 54.316 54.840 0.114 0.000 0.807 189 L CB 2.056 44.178 42.059 0.105 0.000 1.226 189 L HN 0.977 nan 8.230 nan 0.000 0.433 190 S N -0.586 115.181 115.700 0.112 0.000 2.596 190 S HA 0.025 4.495 4.470 -0.001 0.000 0.260 190 S C 1.306 175.891 174.600 -0.026 0.000 1.336 190 S CA -0.027 58.242 58.200 0.115 0.000 0.993 190 S CB 0.993 64.246 63.200 0.088 0.000 0.923 190 S HN 0.814 nan 8.310 nan 0.000 0.567 191 T N -1.479 113.006 114.554 -0.115 0.000 2.833 191 T HA -0.176 4.173 4.350 -0.001 0.000 0.269 191 T C 1.038 175.726 174.700 -0.020 0.000 1.054 191 T CA 1.440 63.408 62.100 -0.220 0.000 1.135 191 T CB -0.924 67.840 68.868 -0.173 0.000 0.869 191 T HN 0.819 nan 8.240 nan 0.000 0.466 192 D N 1.044 121.446 120.400 0.003 0.000 2.340 192 D HA 0.027 4.667 4.640 -0.001 0.000 0.220 192 D C 0.665 176.978 176.300 0.022 0.000 1.039 192 D CA 0.082 54.097 54.000 0.024 0.000 0.866 192 D CB -0.745 40.062 40.800 0.011 0.000 0.913 192 D HN 0.647 nan 8.370 nan 0.000 0.523 193 E N -0.788 119.424 120.200 0.019 0.000 2.883 193 E HA -0.218 4.131 4.350 -0.001 0.000 0.271 193 E C 0.364 176.940 176.600 -0.040 0.000 1.049 193 E CA 0.593 57.002 56.400 0.015 0.000 0.817 193 E CB -0.452 29.294 29.700 0.077 0.000 1.407 193 E HN 0.225 nan 8.360 nan 0.000 0.434 194 K N -0.542 119.819 120.400 -0.065 0.000 2.353 194 K HA 0.184 4.503 4.320 -0.001 0.000 0.195 194 K C 0.317 176.816 176.600 -0.168 0.000 1.031 194 K CA 0.341 56.569 56.287 -0.098 0.000 1.079 194 K CB 1.039 33.496 32.500 -0.072 0.000 0.857 194 K HN 0.014 nan 8.250 nan 0.000 0.535 195 V N 2.021 121.810 119.914 -0.208 0.000 2.588 195 V HA 0.354 4.473 4.120 -0.001 0.000 0.304 195 V C -1.083 174.754 176.094 -0.430 0.000 1.042 195 V CA -1.137 60.943 62.300 -0.366 0.000 0.877 195 V CB 2.166 33.721 31.823 -0.447 0.000 0.996 195 V HN -0.030 nan 8.190 nan 0.000 0.425 196 L N 4.901 125.820 121.223 -0.505 0.000 2.333 196 L HA 0.672 5.012 4.340 -0.001 0.000 0.280 196 L C -1.308 175.317 176.870 -0.407 0.000 1.004 196 L CA -0.163 54.426 54.840 -0.419 0.000 0.820 196 L CB 1.370 43.160 42.059 -0.449 0.000 1.247 196 L HN 0.649 nan 8.230 nan 0.000 0.416 197 W N 5.017 126.265 121.300 -0.086 0.000 2.469 197 W HA 0.736 5.395 4.660 -0.001 0.000 0.320 197 W C -0.779 175.727 176.519 -0.021 0.000 1.086 197 W CA -0.666 56.654 57.345 -0.043 0.000 1.211 197 W CB 1.749 31.197 29.460 -0.020 0.000 1.298 197 W HN 0.231 nan 8.180 nan 0.000 0.525 198 V N 2.229 122.294 119.914 0.251 0.000 2.808 198 V HA 0.505 4.625 4.120 -0.001 0.000 0.308 198 V C -0.118 176.111 176.094 0.225 0.000 1.099 198 V CA -1.081 61.313 62.300 0.156 0.000 0.920 198 V CB 1.855 33.679 31.823 0.001 0.000 1.014 198 V HN 0.547 nan 8.190 nan 0.000 0.425 199 T N 0.213 114.875 114.554 0.180 0.000 2.867 199 T HA 0.669 5.018 4.350 -0.001 0.000 0.282 199 T C -0.526 174.269 174.700 0.158 0.000 1.000 199 T CA -0.614 61.609 62.100 0.205 0.000 1.042 199 T CB 2.006 70.932 68.868 0.098 0.000 0.973 199 T HN 0.799 nan 8.240 nan 0.000 0.465 200 E N 2.323 122.646 120.200 0.205 0.000 2.149 200 E HA 0.272 4.622 4.350 -0.001 0.000 0.255 200 E C 0.527 177.178 176.600 0.085 0.000 0.888 200 E CA -0.593 55.887 56.400 0.133 0.000 0.742 200 E CB 0.644 30.485 29.700 0.235 0.000 1.164 200 E HN 0.780 nan 8.360 nan 0.000 0.422 201 T N 1.669 116.234 114.554 0.018 0.000 2.622 201 T HA -0.203 4.146 4.350 -0.001 0.000 0.266 201 T C 1.761 176.470 174.700 0.015 0.000 1.047 201 T CA 2.123 64.220 62.100 -0.004 0.000 1.159 201 T CB -0.330 68.518 68.868 -0.034 0.000 0.863 201 T HN 0.651 nan 8.240 nan 0.000 0.422 202 T N -0.622 113.930 114.554 -0.002 0.000 3.160 202 T HA 0.466 4.815 4.350 -0.001 0.000 0.257 202 T C 1.365 176.114 174.700 0.083 0.000 1.147 202 T CA 0.536 62.661 62.100 0.043 0.000 1.064 202 T CB -0.144 68.749 68.868 0.041 0.000 0.949 202 T HN 0.341 nan 8.240 nan 0.000 0.526 203 A N 0.871 123.746 122.820 0.092 0.000 2.551 203 A HA 0.415 4.734 4.320 -0.001 0.000 0.252 203 A C 0.729 178.403 177.584 0.151 0.000 1.199 203 A CA -0.365 51.743 52.037 0.117 0.000 0.972 203 A CB -0.004 19.060 19.000 0.107 0.000 1.153 203 A HN 0.344 nan 8.150 nan 0.000 0.559 204 N N 0.465 119.263 118.700 0.164 0.000 2.714 204 N HA -0.134 4.605 4.740 -0.001 0.000 0.253 204 N C -0.625 175.078 175.510 0.322 0.000 1.024 204 N CA 1.010 54.216 53.050 0.261 0.000 0.726 204 N CB -0.834 37.806 38.487 0.254 0.000 0.908 204 N HN 0.711 nan 8.380 nan 0.000 0.542 205 R N -0.138 120.521 120.500 0.264 0.000 2.744 205 R HA 0.568 4.907 4.340 -0.001 0.000 0.279 205 R C -0.505 175.897 176.300 0.169 0.000 0.977 205 R CA -0.981 55.111 56.100 -0.013 0.000 0.906 205 R CB 1.705 31.808 30.300 -0.329 0.000 1.197 205 R HN 0.070 nan 8.270 nan 0.000 0.463 206 L N 2.273 123.420 121.223 -0.126 0.000 2.307 206 L HA 0.380 4.719 4.340 -0.001 0.000 0.284 206 L C -0.809 175.959 176.870 -0.170 0.000 1.023 206 L CA -0.141 54.703 54.840 0.006 0.000 0.810 206 L CB 0.994 42.870 42.059 -0.305 0.000 1.231 206 L HN 0.526 nan 8.230 nan 0.000 0.423 207 H N 4.806 123.891 119.070 0.025 0.000 2.457 207 H HA 0.449 5.004 4.556 -0.001 0.000 0.335 207 H C -0.795 174.515 175.328 -0.030 0.000 1.115 207 H CA -0.710 55.319 56.048 -0.032 0.000 1.219 207 H CB 1.976 31.712 29.762 -0.042 0.000 1.471 207 H HN 0.515 nan 8.280 nan 0.000 0.491 208 R N 3.681 124.138 120.500 -0.070 0.000 2.451 208 R HA 0.403 4.742 4.340 -0.001 0.000 0.307 208 R C -1.337 174.777 176.300 -0.310 0.000 0.965 208 R CA -0.579 55.301 56.100 -0.366 0.000 0.865 208 R CB 0.611 30.649 30.300 -0.436 0.000 1.174 208 R HN 0.545 nan 8.270 nan 0.000 0.455 209 I N 3.859 124.206 120.570 -0.370 0.000 2.382 209 I HA 0.366 4.536 4.170 -0.001 0.000 0.285 209 I C -0.030 175.907 176.117 -0.300 0.000 1.007 209 I CA -0.774 60.363 61.300 -0.271 0.000 1.142 209 I CB 2.002 39.868 38.000 -0.224 0.000 1.289 209 I HN 0.634 nan 8.210 nan 0.000 0.453 210 A N 8.131 130.812 122.820 -0.232 0.000 2.354 210 A HA 0.696 5.015 4.320 -0.001 0.000 0.281 210 A C -0.366 177.116 177.584 -0.170 0.000 1.174 210 A CA -0.215 51.702 52.037 -0.200 0.000 0.828 210 A CB 0.179 19.090 19.000 -0.148 0.000 1.099 210 A HN 0.705 nan 8.150 nan 0.000 0.516 211 L N 2.212 123.333 121.223 -0.170 0.000 2.344 211 L HA 0.415 4.754 4.340 -0.001 0.000 0.272 211 L C 0.507 177.310 176.870 -0.113 0.000 1.035 211 L CA -0.916 53.837 54.840 -0.145 0.000 0.807 211 L CB 1.082 43.047 42.059 -0.157 0.000 1.237 211 L HN 0.635 nan 8.230 nan 0.000 0.442 212 E N 0.572 120.710 120.200 -0.102 0.000 2.376 212 E HA 0.007 4.356 4.350 -0.001 0.000 0.254 212 E C 0.052 176.607 176.600 -0.075 0.000 1.213 212 E CA -0.282 56.068 56.400 -0.084 0.000 0.945 212 E CB 0.641 30.291 29.700 -0.082 0.000 1.057 212 E HN 0.479 nan 8.360 nan 0.000 0.479 213 D N 0.721 121.086 120.400 -0.060 0.000 2.265 213 D HA -0.159 4.480 4.640 -0.001 0.000 0.208 213 D C 1.095 177.361 176.300 -0.057 0.000 0.977 213 D CA 1.023 54.994 54.000 -0.049 0.000 0.871 213 D CB -0.152 40.627 40.800 -0.035 0.000 0.925 213 D HN 0.423 nan 8.370 nan 0.000 0.485 214 D N -0.695 119.663 120.400 -0.070 0.000 2.371 214 D HA -0.001 4.638 4.640 -0.001 0.000 0.221 214 D C 1.671 177.888 176.300 -0.138 0.000 0.986 214 D CA 0.982 54.931 54.000 -0.085 0.000 0.899 214 D CB -0.534 40.220 40.800 -0.077 0.000 0.902 214 D HN 0.197 nan 8.370 nan 0.000 0.530 215 G N -0.134 108.589 108.800 -0.129 0.000 2.189 215 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.267 215 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.267 215 G C 0.983 175.763 174.900 -0.199 0.000 0.975 215 G CA 1.327 46.335 45.100 -0.153 0.000 0.644 215 G HN 1.009 nan 8.290 nan 0.000 0.537 216 V N -4.297 115.508 119.914 -0.183 0.000 3.497 216 V HA 0.467 4.586 4.120 -0.001 0.000 0.272 216 V C 0.825 176.859 176.094 -0.100 0.000 1.474 216 V CA 1.033 63.244 62.300 -0.148 0.000 1.025 216 V CB 0.563 32.291 31.823 -0.158 0.000 0.820 216 V HN 0.254 nan 8.190 nan 0.000 0.437 217 T N 3.133 117.626 114.554 -0.102 0.000 2.799 217 T HA 0.648 4.997 4.350 -0.001 0.000 0.286 217 T C -0.066 174.567 174.700 -0.111 0.000 0.973 217 T CA -0.014 62.027 62.100 -0.098 0.000 1.035 217 T CB 1.611 70.425 68.868 -0.090 0.000 0.932 217 T HN 0.241 nan 8.240 nan 0.000 0.469 218 I N 3.347 123.846 120.570 -0.118 0.000 2.496 218 I HA 0.118 4.288 4.170 -0.001 0.000 0.285 218 I C 1.110 177.141 176.117 -0.143 0.000 1.080 218 I CA -0.525 60.696 61.300 -0.131 0.000 1.404 218 I CB 0.681 38.604 38.000 -0.129 0.000 1.403 218 I HN 0.505 nan 8.210 nan 0.000 0.539 219 Q N 6.705 126.421 119.800 -0.139 0.000 2.474 219 Q HA 0.120 4.460 4.340 -0.001 0.000 0.256 219 Q C -2.176 173.699 176.000 -0.208 0.000 1.048 219 Q CA -1.488 54.228 55.803 -0.145 0.000 0.922 219 Q CB -0.026 28.646 28.738 -0.109 0.000 1.288 219 Q HN 0.342 nan 8.270 nan 0.000 0.484 220 P HA -0.126 nan 4.420 nan 0.000 0.261 220 P C -0.968 176.001 177.300 -0.552 0.000 1.183 220 P CA 0.520 63.225 63.100 -0.659 0.000 0.761 220 P CB 0.034 31.340 31.700 -0.656 0.000 0.785 221 F N 1.162 121.086 119.950 -0.043 0.000 3.100 221 F HA -0.215 4.312 4.527 -0.001 0.000 0.284 221 F C 1.599 177.365 175.800 -0.056 0.000 0.875 221 F CA 0.981 58.955 58.000 -0.043 0.000 1.039 221 F CB -2.621 36.358 39.000 -0.035 0.000 1.111 221 F HN 0.464 nan 8.300 nan 0.000 0.575 222 G N -0.452 108.335 108.800 -0.022 0.000 2.712 222 G HA2 0.331 4.291 3.960 -0.001 0.000 0.212 222 G HA3 0.331 4.291 3.960 -0.001 0.000 0.212 222 G C 0.656 175.511 174.900 -0.074 0.000 1.142 222 G CA 0.453 45.522 45.100 -0.052 0.000 0.789 222 G HN 0.807 nan 8.290 nan 0.000 0.535 223 A N 0.923 123.711 122.820 -0.053 0.000 2.249 223 A HA 0.688 5.007 4.320 -0.001 0.000 0.314 223 A C 0.354 177.921 177.584 -0.028 0.000 1.290 223 A CA 0.032 52.037 52.037 -0.053 0.000 0.893 223 A CB 0.508 19.485 19.000 -0.038 0.000 1.165 223 A HN 0.409 nan 8.150 nan 0.000 0.530 224 T N -0.932 113.585 114.554 -0.061 0.000 2.831 224 T HA 0.711 5.060 4.350 -0.001 0.000 0.287 224 T C -0.604 174.005 174.700 -0.152 0.000 1.070 224 T CA -0.703 61.352 62.100 -0.076 0.000 1.010 224 T CB 1.138 69.965 68.868 -0.068 0.000 1.264 224 T HN 0.303 nan 8.240 nan 0.000 0.532 225 I N 2.920 123.376 120.570 -0.189 0.000 2.555 225 I HA 0.300 4.469 4.170 -0.001 0.000 0.275 225 I C -1.554 174.422 176.117 -0.236 0.000 1.082 225 I CA -2.615 58.486 61.300 -0.331 0.000 1.167 225 I CB 0.837 38.566 38.000 -0.452 0.000 1.312 225 I HN 0.614 nan 8.210 nan 0.000 0.493 226 P HA -0.066 nan 4.420 nan 0.000 0.229 226 P C -0.245 176.982 177.300 -0.120 0.000 1.160 226 P CA 0.895 63.905 63.100 -0.151 0.000 0.777 226 P CB 0.607 32.243 31.700 -0.106 0.000 0.814 227 Y N -0.843 119.215 120.300 -0.404 0.000 2.482 227 Y HA 0.420 4.969 4.550 -0.001 0.000 0.334 227 Y C -1.375 174.200 175.900 -0.541 0.000 1.091 227 Y CA -1.414 56.432 58.100 -0.424 0.000 1.027 227 Y CB 1.209 39.307 38.460 -0.603 0.000 1.306 227 Y HN -0.306 nan 8.280 nan 0.000 0.446 228 Y N 5.861 125.691 120.300 -0.783 0.000 2.369 228 Y HA 0.420 4.969 4.550 -0.001 0.000 0.337 228 Y C -0.519 174.990 175.900 -0.651 0.000 0.961 228 Y CA -0.624 57.165 58.100 -0.518 0.000 1.186 228 Y CB 0.446 38.709 38.460 -0.329 0.000 1.139 228 Y HN 0.453 nan 8.280 nan 0.000 0.494 229 F N 0.990 120.906 119.950 -0.057 0.000 2.426 229 F HA 0.402 4.928 4.527 -0.001 0.000 0.309 229 F C 0.962 176.802 175.800 0.067 0.000 1.246 229 F CA 0.119 58.181 58.000 0.103 0.000 1.229 229 F CB 0.712 39.829 39.000 0.196 0.000 1.255 229 F HN 0.240 nan 8.300 nan 0.000 0.558 230 T N -0.558 114.197 114.554 0.335 0.000 2.883 230 T HA 0.617 4.966 4.350 -0.001 0.000 0.301 230 T C -0.732 174.078 174.700 0.183 0.000 1.158 230 T CA 0.062 62.281 62.100 0.198 0.000 1.007 230 T CB 1.178 70.122 68.868 0.127 0.000 1.186 230 T HN 1.315 nan 8.240 nan 0.000 0.499 231 G N 2.237 111.123 108.800 0.143 0.000 2.712 231 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.686 231 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.686 231 G C -0.885 174.103 174.900 0.147 0.000 1.181 231 G CA -0.445 44.734 45.100 0.132 0.000 0.762 231 G HN 1.115 nan 8.290 nan 0.000 0.641 232 H N 1.464 120.561 119.070 0.045 0.000 2.610 232 H HA 0.343 4.898 4.556 -0.001 0.000 0.336 232 H C 1.171 176.510 175.328 0.018 0.000 1.087 232 H CA 0.566 56.637 56.048 0.039 0.000 1.405 232 H CB 0.969 30.745 29.762 0.024 0.000 1.460 232 H HN 0.691 nan 8.280 nan 0.000 0.538 233 E N 2.766 122.732 120.200 -0.391 0.000 2.099 233 E HA 0.204 4.553 4.350 -0.001 0.000 0.191 233 E C 0.600 177.159 176.600 -0.069 0.000 0.962 233 E CA 0.384 56.511 56.400 -0.456 0.000 0.826 233 E CB 0.697 30.153 29.700 -0.407 0.000 0.788 233 E HN 0.819 nan 8.360 nan 0.000 0.461 234 G N 1.089 109.876 108.800 -0.022 0.000 2.313 234 G HA2 0.120 4.079 3.960 -0.001 0.000 0.296 234 G HA3 0.120 4.079 3.960 -0.001 0.000 0.296 234 G C -3.069 171.762 174.900 -0.115 0.000 1.356 234 G CA -1.022 44.061 45.100 -0.029 0.000 0.833 234 G HN -0.211 nan 8.290 nan 0.000 0.552 235 P HA 0.224 nan 4.420 nan 0.000 0.271 235 P C -0.835 176.374 177.300 -0.153 0.000 1.216 235 P CA 0.414 63.227 63.100 -0.478 0.000 0.776 235 P CB 2.122 33.213 31.700 -1.016 0.000 0.881 236 D N 0.883 121.231 120.400 -0.087 0.000 2.574 236 D HA 0.194 4.833 4.640 -0.001 0.000 0.210 236 D C 0.033 176.312 176.300 -0.035 0.000 1.277 236 D CA -0.300 53.697 54.000 -0.004 0.000 1.121 236 D CB 0.627 41.459 40.800 0.054 0.000 1.192 236 D HN 0.263 nan 8.370 nan 0.000 0.602 237 S N -0.713 114.935 115.700 -0.086 0.000 2.584 237 S HA 0.413 4.882 4.470 -0.001 0.000 0.270 237 S C 0.382 174.849 174.600 -0.221 0.000 1.346 237 S CA -0.500 57.559 58.200 -0.235 0.000 1.018 237 S CB 0.485 63.291 63.200 -0.656 0.000 0.899 237 S HN 0.594 nan 8.310 nan 0.000 0.542 238 C N -0.243 118.947 119.300 -0.183 0.000 3.241 238 C HA 0.961 5.420 4.460 -0.001 0.000 0.312 238 C C -0.259 174.753 174.990 0.037 0.000 1.350 238 C CA -1.212 57.783 59.018 -0.038 0.000 1.415 238 C CB 0.290 28.053 27.740 0.039 0.000 1.770 238 C HN 1.222 nan 8.230 nan 0.000 0.466 239 C N 1.055 120.440 119.300 0.141 0.000 3.318 239 C HA 0.919 5.378 4.460 -0.001 0.000 0.322 239 C C -0.495 174.685 174.990 0.318 0.000 1.398 239 C CA -0.635 58.520 59.018 0.229 0.000 1.339 239 C CB 0.564 28.445 27.740 0.235 0.000 1.668 239 C HN 1.394 nan 8.230 nan 0.000 0.462 240 I N -0.204 120.575 120.570 0.348 0.000 3.237 240 I HA 0.947 5.116 4.170 -0.001 0.000 0.308 240 I C -0.831 175.548 176.117 0.436 0.000 1.093 240 I CA -0.459 61.066 61.300 0.376 0.000 1.001 240 I CB 1.886 40.014 38.000 0.214 0.000 1.245 240 I HN 0.891 nan 8.210 nan 0.000 0.485 241 D N -0.112 120.512 120.400 0.372 0.000 2.553 241 D HA 0.290 4.929 4.640 -0.001 0.000 0.249 241 D C 0.655 177.002 176.300 0.079 0.000 1.062 241 D CA -0.296 53.764 54.000 0.099 0.000 1.085 241 D CB 1.220 42.073 40.800 0.089 0.000 1.350 241 D HN 0.608 nan 8.370 nan 0.000 0.575 242 S N -1.257 114.440 115.700 -0.005 0.000 2.469 242 S HA -0.139 4.330 4.470 -0.001 0.000 0.238 242 S C 0.557 175.195 174.600 0.064 0.000 0.998 242 S CA 0.725 58.959 58.200 0.058 0.000 0.957 242 S CB -0.374 62.838 63.200 0.021 0.000 0.764 242 S HN 0.446 nan 8.310 nan 0.000 0.514 243 D N 1.234 121.688 120.400 0.090 0.000 2.325 243 D HA 0.172 4.811 4.640 -0.001 0.000 0.225 243 D C -0.053 176.297 176.300 0.084 0.000 1.096 243 D CA 0.091 54.150 54.000 0.097 0.000 0.844 243 D CB -0.155 40.751 40.800 0.176 0.000 0.925 243 D HN 0.201 nan 8.370 nan 0.000 0.513 244 D N 0.315 120.767 120.400 0.087 0.000 3.041 244 D HA -0.155 4.484 4.640 -0.001 0.000 0.220 244 D C -0.285 176.063 176.300 0.079 0.000 1.157 244 D CA 0.508 54.566 54.000 0.096 0.000 0.876 244 D CB -0.967 39.896 40.800 0.105 0.000 1.107 244 D HN 0.302 nan 8.370 nan 0.000 0.422 245 N N 0.476 119.222 118.700 0.076 0.000 2.503 245 N HA 0.378 5.117 4.740 -0.001 0.000 0.267 245 N C 0.097 175.570 175.510 -0.062 0.000 1.214 245 N CA -0.195 52.824 53.050 -0.051 0.000 0.959 245 N CB 1.194 39.624 38.487 -0.096 0.000 1.142 245 N HN 0.178 nan 8.380 nan 0.000 0.455 246 L N 2.207 123.268 121.223 -0.270 0.000 2.313 246 L HA 0.400 4.739 4.340 -0.001 0.000 0.283 246 L C -1.472 175.304 176.870 -0.157 0.000 1.013 246 L CA -0.570 54.125 54.840 -0.242 0.000 0.816 246 L CB 0.590 42.230 42.059 -0.700 0.000 1.236 246 L HN 0.388 nan 8.230 nan 0.000 0.419 247 Y N 4.429 124.754 120.300 0.041 0.000 2.331 247 Y HA 0.597 5.146 4.550 -0.001 0.000 0.338 247 Y C -0.304 175.625 175.900 0.049 0.000 0.976 247 Y CA -0.829 57.306 58.100 0.058 0.000 1.137 247 Y CB 1.718 40.193 38.460 0.025 0.000 1.172 247 Y HN 0.255 nan 8.280 nan 0.000 0.478 248 V N 3.746 123.779 119.914 0.198 0.000 2.407 248 V HA 0.598 4.717 4.120 -0.001 0.000 0.291 248 V C 0.064 176.207 176.094 0.082 0.000 1.018 248 V CA -1.118 61.269 62.300 0.145 0.000 0.842 248 V CB 1.175 33.152 31.823 0.257 0.000 0.996 248 V HN 0.893 nan 8.190 nan 0.000 0.426 249 A N 7.099 129.934 122.820 0.025 0.000 2.440 249 A HA 0.688 5.007 4.320 -0.001 0.000 0.251 249 A C 0.020 177.602 177.584 -0.002 0.000 1.089 249 A CA -0.202 51.848 52.037 0.021 0.000 0.779 249 A CB 0.176 19.192 19.000 0.026 0.000 1.022 249 A HN 0.691 nan 8.150 nan 0.000 0.492 250 M N 3.173 122.775 119.600 0.003 0.000 2.047 250 M HA 0.156 4.635 4.480 -0.001 0.000 0.342 250 M C -0.765 175.548 176.300 0.022 0.000 1.058 250 M CA -0.598 54.688 55.300 -0.023 0.000 0.991 250 M CB 0.300 32.890 32.600 -0.018 0.000 1.474 250 M HN 0.681 nan 8.290 nan 0.000 0.419 251 Y N 2.303 122.561 120.300 -0.071 0.000 2.632 251 Y HA 0.335 4.884 4.550 -0.001 0.000 0.329 251 Y C 1.367 177.222 175.900 -0.076 0.000 1.174 251 Y CA 1.924 59.995 58.100 -0.049 0.000 1.469 251 Y CB 0.468 38.908 38.460 -0.032 0.000 1.242 251 Y HN 1.005 nan 8.280 nan 0.000 0.540 252 G N 4.275 112.668 108.800 -0.678 0.000 2.179 252 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.260 252 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.260 252 G C 0.698 175.477 174.900 -0.202 0.000 0.977 252 G CA 0.629 45.434 45.100 -0.492 0.000 0.641 252 G HN 0.650 nan 8.290 nan 0.000 0.533 253 Q N -0.570 119.148 119.800 -0.137 0.000 2.246 253 Q HA 0.408 4.747 4.340 -0.001 0.000 0.222 253 Q C 1.616 177.586 176.000 -0.051 0.000 0.851 253 Q CA 0.219 55.988 55.803 -0.056 0.000 0.945 253 Q CB 0.988 29.717 28.738 -0.016 0.000 1.122 253 Q HN 1.445 nan 8.270 nan 0.000 0.508 254 G N 3.127 111.882 108.800 -0.075 0.000 2.366 254 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.299 254 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.299 254 G C -0.081 174.776 174.900 -0.072 0.000 1.020 254 G CA 1.106 46.160 45.100 -0.076 0.000 1.026 254 G HN 0.427 nan 8.290 nan 0.000 0.512 255 R N -2.954 117.518 120.500 -0.048 0.000 2.728 255 R HA 0.741 5.081 4.340 -0.001 0.000 0.274 255 R C -1.653 174.641 176.300 -0.009 0.000 1.030 255 R CA -1.129 54.950 56.100 -0.035 0.000 0.876 255 R CB 1.203 31.494 30.300 -0.015 0.000 1.259 255 R HN 0.419 nan 8.270 nan 0.000 0.468 256 V N 1.887 121.800 119.914 -0.001 0.000 2.577 256 V HA 0.455 4.574 4.120 -0.001 0.000 0.303 256 V C -0.548 175.552 176.094 0.011 0.000 1.042 256 V CA -0.769 61.547 62.300 0.027 0.000 0.872 256 V CB 1.778 33.627 31.823 0.043 0.000 0.998 256 V HN 0.535 nan 8.190 nan 0.000 0.423 257 L N 4.695 125.933 121.223 0.025 0.000 2.322 257 L HA 0.724 5.063 4.340 -0.001 0.000 0.279 257 L C -0.703 176.017 176.870 -0.250 0.000 1.036 257 L CA -0.776 53.992 54.840 -0.121 0.000 0.807 257 L CB 2.058 44.091 42.059 -0.043 0.000 1.226 257 L HN 0.377 nan 8.230 nan 0.000 0.433 258 V N 2.428 122.040 119.914 -0.503 0.000 2.540 258 V HA 0.500 4.619 4.120 -0.001 0.000 0.302 258 V C -0.623 175.000 176.094 -0.785 0.000 1.035 258 V CA -0.577 61.395 62.300 -0.546 0.000 0.873 258 V CB 1.615 33.201 31.823 -0.395 0.000 0.992 258 V HN 0.396 nan 8.190 nan 0.000 0.428 259 F N 2.474 122.179 119.950 -0.409 0.000 2.579 259 F HA 0.585 5.112 4.527 -0.001 0.000 0.324 259 F C 0.525 176.108 175.800 -0.361 0.000 1.058 259 F CA -0.887 56.887 58.000 -0.377 0.000 0.944 259 F CB 1.622 40.352 39.000 -0.449 0.000 1.245 259 F HN 0.644 nan 8.300 nan 0.000 0.477 260 N N 0.661 119.330 118.700 -0.051 0.000 2.366 260 N HA 0.149 4.888 4.740 -0.001 0.000 0.277 260 N C 0.545 176.074 175.510 0.031 0.000 1.275 260 N CA -0.662 52.352 53.050 -0.061 0.000 0.964 260 N CB 0.217 38.680 38.487 -0.040 0.000 1.167 260 N HN 0.694 nan 8.380 nan 0.000 0.568 261 K N -0.810 119.640 120.400 0.084 0.000 2.281 261 K HA -0.074 4.245 4.320 -0.001 0.000 0.203 261 K C 1.002 177.821 176.600 0.364 0.000 1.046 261 K CA 1.104 57.525 56.287 0.222 0.000 0.938 261 K CB -0.102 32.489 32.500 0.152 0.000 0.737 261 K HN 0.401 nan 8.250 nan 0.000 0.458 262 R N 0.032 120.714 120.500 0.302 0.000 2.317 262 R HA 0.087 4.426 4.340 -0.001 0.000 0.208 262 R C 0.500 177.062 176.300 0.438 0.000 0.914 262 R CA 0.443 56.762 56.100 0.365 0.000 1.060 262 R CB 0.552 31.057 30.300 0.342 0.000 1.015 262 R HN 0.557 nan 8.270 nan 0.000 0.498 263 G N 0.397 109.435 108.800 0.397 0.000 2.132 263 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.234 263 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.234 263 G C -0.349 174.594 174.900 0.072 0.000 0.989 263 G CA -0.312 44.894 45.100 0.177 0.000 0.676 263 G HN 0.297 nan 8.290 nan 0.000 0.522 264 Y N 1.212 121.590 120.300 0.130 0.000 2.334 264 Y HA 0.500 5.049 4.550 -0.001 0.000 0.328 264 Y C -1.595 174.322 175.900 0.028 0.000 1.130 264 Y CA -2.197 55.968 58.100 0.109 0.000 1.163 264 Y CB 1.716 40.206 38.460 0.050 0.000 1.207 264 Y HN -0.007 nan 8.280 nan 0.000 0.471 265 P HA 0.067 nan 4.420 nan 0.000 0.271 265 P C 0.109 177.267 177.300 -0.237 0.000 1.220 265 P CA 0.460 63.271 63.100 -0.481 0.000 0.768 265 P CB 0.910 32.294 31.700 -0.528 0.000 0.848 266 I N 0.058 120.447 120.570 -0.302 0.000 4.557 266 I HA 0.521 4.690 4.170 -0.001 0.000 0.333 266 I C 0.381 176.507 176.117 0.015 0.000 1.332 266 I CA -0.306 60.906 61.300 -0.146 0.000 1.240 266 I CB 0.943 38.783 38.000 -0.268 0.000 1.312 266 I HN 0.307 nan 8.210 nan 0.000 0.457 267 G N 1.061 109.820 108.800 -0.069 0.000 2.692 267 G HA2 0.619 4.578 3.960 -0.001 0.000 0.291 267 G HA3 0.619 4.578 3.960 -0.001 0.000 0.291 267 G C -2.129 172.712 174.900 -0.098 0.000 1.423 267 G CA -0.450 44.677 45.100 0.044 0.000 0.843 267 G HN 0.182 nan 8.290 nan 0.000 0.486 268 Q N 0.030 119.794 119.800 -0.061 0.000 2.281 268 Q HA 0.568 4.907 4.340 -0.001 0.000 0.263 268 Q C -1.700 174.271 176.000 -0.048 0.000 0.989 268 Q CA -0.616 55.150 55.803 -0.063 0.000 0.852 268 Q CB 2.107 30.817 28.738 -0.046 0.000 1.337 268 Q HN 0.525 nan 8.270 nan 0.000 0.418 269 I N 4.903 125.449 120.570 -0.040 0.000 2.389 269 I HA 0.371 4.540 4.170 -0.001 0.000 0.288 269 I C -0.664 175.422 176.117 -0.052 0.000 0.999 269 I CA -0.655 60.618 61.300 -0.045 0.000 1.129 269 I CB 1.364 39.344 38.000 -0.034 0.000 1.288 269 I HN 0.461 nan 8.210 nan 0.000 0.444 270 L N 6.075 127.261 121.223 -0.062 0.000 2.325 270 L HA 0.519 4.858 4.340 -0.001 0.000 0.279 270 L C -0.326 176.459 176.870 -0.142 0.000 1.054 270 L CA -0.919 53.874 54.840 -0.079 0.000 0.804 270 L CB 1.381 43.407 42.059 -0.055 0.000 1.200 270 L HN 0.370 nan 8.230 nan 0.000 0.436 271 I N 3.029 123.484 120.570 -0.192 0.000 2.331 271 I HA 0.312 4.481 4.170 -0.001 0.000 0.292 271 I C -2.070 173.889 176.117 -0.264 0.000 0.998 271 I CA -2.593 58.482 61.300 -0.374 0.000 1.267 271 I CB 1.023 38.775 38.000 -0.413 0.000 1.386 271 I HN 0.216 nan 8.210 nan 0.000 0.476 272 P HA 0.140 nan 4.420 nan 0.000 0.264 272 P C 0.859 178.135 177.300 -0.040 0.000 1.183 272 P CA 0.743 63.789 63.100 -0.090 0.000 0.763 272 P CB 0.558 32.255 31.700 -0.005 0.000 0.807 273 G N 3.304 112.109 108.800 0.008 0.000 2.195 273 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.246 273 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.246 273 G C 1.274 176.227 174.900 0.088 0.000 0.984 273 G CA 0.431 45.576 45.100 0.075 0.000 0.633 273 G HN 0.655 nan 8.290 nan 0.000 0.525 274 R N 0.358 120.870 120.500 0.019 0.000 2.117 274 R HA -0.089 4.250 4.340 -0.001 0.000 0.243 274 R C 1.572 177.877 176.300 0.008 0.000 1.143 274 R CA 1.931 58.032 56.100 0.002 0.000 0.968 274 R CB -0.640 29.643 30.300 -0.029 0.000 0.863 274 R HN 0.287 nan 8.270 nan 0.000 0.444 275 D N 1.020 121.430 120.400 0.016 0.000 2.218 275 D HA -0.123 4.517 4.640 -0.001 0.000 0.204 275 D C 0.922 177.233 176.300 0.018 0.000 0.976 275 D CA 1.249 55.258 54.000 0.015 0.000 0.853 275 D CB -0.035 40.776 40.800 0.018 0.000 0.939 275 D HN 0.437 nan 8.370 nan 0.000 0.481 276 E N -0.934 119.292 120.200 0.043 0.000 2.463 276 E HA 0.304 4.653 4.350 -0.001 0.000 0.193 276 E C 1.251 177.800 176.600 -0.085 0.000 1.041 276 E CA 0.308 56.731 56.400 0.038 0.000 0.879 276 E CB 0.466 30.268 29.700 0.170 0.000 0.997 276 E HN 0.208 nan 8.360 nan 0.000 0.478 277 G N 0.729 109.481 108.800 -0.080 0.000 2.157 277 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.248 277 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.248 277 G C -0.069 174.706 174.900 -0.209 0.000 0.979 277 G CA -0.161 44.850 45.100 -0.149 0.000 0.650 277 G HN 0.356 nan 8.290 nan 0.000 0.529 278 H N -0.232 118.838 119.070 -0.001 0.000 2.482 278 H HA 0.432 4.987 4.556 -0.001 0.000 0.344 278 H C 1.590 176.916 175.328 -0.004 0.000 1.151 278 H CA 0.199 56.252 56.048 0.008 0.000 1.300 278 H CB 0.848 30.621 29.762 0.019 0.000 1.494 278 H HN 0.186 nan 8.280 nan 0.000 0.542 279 M N 2.217 121.908 119.600 0.151 0.000 2.333 279 M HA -0.241 4.238 4.480 -0.001 0.000 0.199 279 M C 0.678 176.980 176.300 0.005 0.000 0.376 279 M CA 0.409 55.762 55.300 0.089 0.000 0.440 279 M CB -1.883 30.773 32.600 0.093 0.000 1.506 279 M HN 0.597 nan 8.290 nan 0.000 0.889 280 L N -1.002 120.204 121.223 -0.028 0.000 2.395 280 L HA -0.061 4.278 4.340 -0.001 0.000 0.218 280 L C 1.509 178.277 176.870 -0.171 0.000 1.130 280 L CA 0.721 55.504 54.840 -0.096 0.000 0.826 280 L CB -0.208 41.784 42.059 -0.111 0.000 0.941 280 L HN 0.334 nan 8.230 nan 0.000 0.451 281 R N 1.193 121.612 120.500 -0.136 0.000 4.556 281 R HA 0.073 4.412 4.340 -0.001 0.000 0.197 281 R C 0.170 176.501 176.300 0.051 0.000 1.791 281 R CA -0.212 55.797 56.100 -0.153 0.000 1.526 281 R CB -0.300 30.003 30.300 0.005 0.000 1.410 281 R HN 0.178 nan 8.270 nan 0.000 0.826 282 S N -0.327 115.387 115.700 0.023 0.000 2.422 282 S HA 0.063 4.533 4.470 -0.001 0.000 0.283 282 S C 1.258 175.950 174.600 0.153 0.000 1.163 282 S CA -0.661 57.586 58.200 0.077 0.000 1.054 282 S CB 1.347 64.557 63.200 0.015 0.000 0.967 282 S HN 0.466 nan 8.310 nan 0.000 0.499 283 T N -0.885 113.778 114.554 0.181 0.000 2.969 283 T HA 0.266 4.615 4.350 -0.001 0.000 0.250 283 T C 0.152 174.942 174.700 0.151 0.000 1.021 283 T CA 0.115 62.328 62.100 0.188 0.000 1.003 283 T CB -0.323 68.656 68.868 0.184 0.000 1.040 283 T HN 0.771 nan 8.240 nan 0.000 0.492 284 H N 1.482 120.590 119.070 0.063 0.000 3.029 284 H HA 0.540 5.096 4.556 -0.001 0.000 0.358 284 H C -3.183 172.162 175.328 0.029 0.000 1.129 284 H CA -1.402 54.675 56.048 0.048 0.000 1.230 284 H CB 3.000 32.785 29.762 0.038 0.000 1.827 284 H HN 0.024 nan 8.280 nan 0.000 0.530 285 P HA 0.340 nan 4.420 nan 0.000 0.301 285 P C -1.616 175.742 177.300 0.098 0.000 1.361 285 P CA -0.905 62.220 63.100 0.042 0.000 0.994 285 P CB 3.057 34.738 31.700 -0.032 0.000 1.234 286 Q N 1.141 120.909 119.800 -0.054 0.000 2.438 286 Q HA 0.508 4.847 4.340 -0.001 0.000 0.272 286 Q C -1.944 174.012 176.000 -0.074 0.000 0.994 286 Q CA -0.302 55.545 55.803 0.075 0.000 0.887 286 Q CB 1.144 30.069 28.738 0.312 0.000 1.432 286 Q HN 0.220 nan 8.270 nan 0.000 0.392 287 F N 2.516 122.469 119.950 0.004 0.000 2.385 287 F HA 0.492 5.019 4.527 -0.001 0.000 0.336 287 F C 0.525 175.975 175.800 -0.583 0.000 1.100 287 F CA -0.520 57.349 58.000 -0.219 0.000 1.116 287 F CB 0.824 39.688 39.000 -0.226 0.000 1.166 287 F HN 0.436 nan 8.300 nan 0.000 0.511 288 I N 5.075 125.354 120.570 -0.485 0.000 2.517 288 I HA 0.110 4.280 4.170 -0.001 0.000 0.285 288 I C -2.066 173.689 176.117 -0.604 0.000 1.106 288 I CA -1.693 59.032 61.300 -0.959 0.000 1.402 288 I CB 0.474 38.213 38.000 -0.435 0.000 1.399 288 I HN 0.267 nan 8.210 nan 0.000 0.535 289 P HA -0.071 nan 4.420 nan 0.000 0.263 289 P C 0.768 177.843 177.300 -0.376 0.000 1.175 289 P CA 0.832 63.616 63.100 -0.528 0.000 0.761 289 P CB 0.424 31.801 31.700 -0.539 0.000 0.794 290 G N 1.429 110.012 108.800 -0.362 0.000 2.168 290 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.263 290 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.263 290 G C 0.288 175.072 174.900 -0.193 0.000 0.977 290 G CA 0.555 45.505 45.100 -0.249 0.000 0.659 290 G HN 0.880 nan 8.290 nan 0.000 0.533 291 T N -3.002 111.427 114.554 -0.209 0.000 2.838 291 T HA 0.607 4.956 4.350 -0.001 0.000 0.292 291 T C 0.591 175.190 174.700 -0.168 0.000 1.113 291 T CA 0.168 62.176 62.100 -0.153 0.000 1.008 291 T CB 1.619 70.417 68.868 -0.117 0.000 1.259 291 T HN 0.485 nan 8.240 nan 0.000 0.520 292 N N -0.246 118.391 118.700 -0.105 0.000 2.251 292 N HA 0.048 4.787 4.740 -0.001 0.000 0.217 292 N C 0.072 175.674 175.510 0.153 0.000 1.124 292 N CA -0.439 52.572 53.050 -0.065 0.000 0.843 292 N CB 0.160 38.594 38.487 -0.088 0.000 1.024 292 N HN 0.781 nan 8.380 nan 0.000 0.501 293 Q N 1.133 120.978 119.800 0.074 0.000 2.307 293 Q HA 0.251 4.590 4.340 -0.001 0.000 0.259 293 Q C -1.173 174.770 176.000 -0.096 0.000 0.998 293 Q CA -0.618 55.162 55.803 -0.038 0.000 0.923 293 Q CB 0.720 29.382 28.738 -0.126 0.000 1.196 293 Q HN 0.285 nan 8.270 nan 0.000 0.416 294 L N 5.220 126.269 121.223 -0.290 0.000 2.325 294 L HA 0.455 4.794 4.340 -0.001 0.000 0.279 294 L C -1.080 175.541 176.870 -0.415 0.000 1.054 294 L CA -0.364 54.113 54.840 -0.604 0.000 0.804 294 L CB 1.122 42.692 42.059 -0.814 0.000 1.200 294 L HN 0.595 nan 8.230 nan 0.000 0.436 295 I N 5.987 126.347 120.570 -0.350 0.000 2.441 295 I HA 0.430 4.599 4.170 -0.001 0.000 0.295 295 I C -0.305 175.743 176.117 -0.115 0.000 0.994 295 I CA -0.405 60.740 61.300 -0.259 0.000 1.144 295 I CB 1.580 39.445 38.000 -0.224 0.000 1.314 295 I HN 0.526 nan 8.210 nan 0.000 0.445 296 I N 5.316 125.877 120.570 -0.014 0.000 2.499 296 I HA 0.328 4.498 4.170 -0.001 0.000 0.288 296 I C -0.229 175.984 176.117 0.161 0.000 1.048 296 I CA -0.623 60.718 61.300 0.069 0.000 1.062 296 I CB 2.097 40.138 38.000 0.068 0.000 1.238 296 I HN 0.614 nan 8.210 nan 0.000 0.426 297 C N 2.853 122.241 119.300 0.147 0.000 2.358 297 C HA 0.911 5.370 4.460 -0.001 0.000 0.342 297 C C 0.221 175.319 174.990 0.180 0.000 1.234 297 C CA -0.448 58.662 59.018 0.154 0.000 1.969 297 C CB 0.877 28.673 27.740 0.093 0.000 2.346 297 C HN 0.832 nan 8.230 nan 0.000 0.525 298 S N 1.316 117.142 115.700 0.210 0.000 2.625 298 S HA 0.839 5.309 4.470 -0.001 0.000 0.271 298 S C -1.322 173.380 174.600 0.169 0.000 1.161 298 S CA -0.536 57.778 58.200 0.190 0.000 0.820 298 S CB 1.689 65.007 63.200 0.197 0.000 1.137 298 S HN 1.231 nan 8.310 nan 0.000 0.470 299 N N 0.093 118.877 118.700 0.139 0.000 2.494 299 N HA 0.467 5.207 4.740 -0.001 0.000 0.270 299 N C -1.709 173.872 175.510 0.119 0.000 1.285 299 N CA -0.625 52.499 53.050 0.122 0.000 0.812 299 N CB 1.533 40.085 38.487 0.108 0.000 1.557 299 N HN 0.335 nan 8.380 nan 0.000 0.487 300 D N 0.547 121.019 120.400 0.121 0.000 2.643 300 D HA 0.360 4.999 4.640 -0.001 0.000 0.244 300 D C 0.782 177.152 176.300 0.117 0.000 1.257 300 D CA -0.375 53.703 54.000 0.131 0.000 0.831 300 D CB -0.244 40.660 40.800 0.173 0.000 1.043 300 D HN 0.640 nan 8.370 nan 0.000 0.488 301 I N 0.245 120.885 120.570 0.117 0.000 2.194 301 I HA -0.291 3.879 4.170 -0.001 0.000 0.246 301 I C 1.870 178.043 176.117 0.095 0.000 1.093 301 I CA 1.232 62.605 61.300 0.122 0.000 1.355 301 I CB 0.042 38.146 38.000 0.174 0.000 1.046 301 I HN 0.163 nan 8.210 nan 0.000 0.413 302 E N 0.013 120.258 120.200 0.076 0.000 2.204 302 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 302 E C 1.538 178.150 176.600 0.020 0.000 0.990 302 E CA 0.979 57.404 56.400 0.041 0.000 0.821 302 E CB 0.035 29.744 29.700 0.013 0.000 0.750 302 E HN 0.426 nan 8.360 nan 0.000 0.477 303 M N -1.055 118.567 119.600 0.037 0.000 2.346 303 M HA 0.224 4.703 4.480 -0.001 0.000 0.280 303 M C 0.913 177.269 176.300 0.094 0.000 1.075 303 M CA 0.329 55.652 55.300 0.039 0.000 0.989 303 M CB 0.787 33.393 32.600 0.010 0.000 1.447 303 M HN 0.180 nan 8.290 nan 0.000 0.511 304 G N 0.988 109.839 108.800 0.085 0.000 2.160 304 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.251 304 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.251 304 G C 0.444 175.395 174.900 0.086 0.000 1.008 304 G CA 0.125 45.273 45.100 0.079 0.000 0.724 304 G HN 0.640 nan 8.290 nan 0.000 0.514 305 G N -0.878 107.986 108.800 0.107 0.000 2.583 305 G HA2 0.813 4.773 3.960 -0.001 0.000 0.280 305 G HA3 0.813 4.773 3.960 -0.001 0.000 0.280 305 G C 0.842 175.785 174.900 0.071 0.000 1.376 305 G CA 0.060 45.215 45.100 0.092 0.000 1.043 305 G HN 1.100 nan 8.290 nan 0.000 0.538 306 G N -1.273 107.558 108.800 0.052 0.000 2.543 306 G HA2 0.471 4.430 3.960 -0.001 0.000 0.267 306 G HA3 0.471 4.430 3.960 -0.001 0.000 0.267 306 G C -0.533 174.390 174.900 0.038 0.000 1.406 306 G CA -0.200 44.919 45.100 0.032 0.000 1.048 306 G HN 0.721 nan 8.290 nan 0.000 0.548 307 S N -0.343 115.357 115.700 -0.000 0.000 2.552 307 S HA 0.574 5.044 4.470 -0.001 0.000 0.314 307 S C -0.584 173.979 174.600 -0.061 0.000 1.099 307 S CA -0.369 57.826 58.200 -0.008 0.000 1.070 307 S CB 1.537 64.716 63.200 -0.035 0.000 0.998 307 S HN 0.590 nan 8.310 nan 0.000 0.474 308 M N 3.641 123.218 119.600 -0.039 0.000 2.518 308 M HA 0.608 5.087 4.480 -0.001 0.000 0.300 308 M C -2.208 173.986 176.300 -0.177 0.000 1.175 308 M CA -0.629 54.563 55.300 -0.180 0.000 0.890 308 M CB 1.343 33.745 32.600 -0.332 0.000 1.710 308 M HN 0.593 nan 8.290 nan 0.000 0.453 309 L N 4.524 125.615 121.223 -0.221 0.000 2.307 309 L HA 0.525 4.864 4.340 -0.001 0.000 0.284 309 L C -1.392 175.386 176.870 -0.154 0.000 1.023 309 L CA -0.659 54.164 54.840 -0.029 0.000 0.810 309 L CB 1.088 43.266 42.059 0.198 0.000 1.231 309 L HN 0.700 nan 8.230 nan 0.000 0.423 310 Y N 0.813 121.176 120.300 0.106 0.000 2.602 310 Y HA 0.657 5.206 4.550 -0.001 0.000 0.330 310 Y C 0.455 176.343 175.900 -0.021 0.000 1.114 310 Y CA -0.602 57.544 58.100 0.077 0.000 1.182 310 Y CB 2.300 40.779 38.460 0.031 0.000 1.305 310 Y HN 0.416 nan 8.280 nan 0.000 0.502 311 T N 0.991 115.621 114.554 0.126 0.000 2.889 311 T HA 0.721 5.070 4.350 -0.001 0.000 0.315 311 T C -1.744 172.924 174.700 -0.055 0.000 1.291 311 T CA -0.490 61.559 62.100 -0.085 0.000 1.028 311 T CB 0.866 69.552 68.868 -0.302 0.000 1.235 311 T HN 0.859 nan 8.240 nan 0.000 0.491 312 V N 1.084 120.923 119.914 -0.124 0.000 3.253 312 V HA 0.738 4.857 4.120 -0.001 0.000 0.300 312 V C -1.559 174.447 176.094 -0.147 0.000 1.398 312 V CA -1.262 60.970 62.300 -0.113 0.000 1.067 312 V CB 2.120 33.878 31.823 -0.108 0.000 1.102 312 V HN 0.812 nan 8.190 nan 0.000 0.455 313 N N 1.186 119.794 118.700 -0.154 0.000 2.419 313 N HA 0.662 5.401 4.740 -0.001 0.000 0.277 313 N C 0.199 175.605 175.510 -0.174 0.000 1.006 313 N CA 0.445 53.408 53.050 -0.145 0.000 0.923 313 N CB 2.021 40.402 38.487 -0.177 0.000 1.140 313 N HN 1.219 nan 8.380 nan 0.000 0.488 314 G N 0.339 109.141 108.800 0.004 0.000 2.535 314 G HA2 0.264 4.223 3.960 -0.001 0.000 0.282 314 G HA3 0.264 4.223 3.960 -0.001 0.000 0.282 314 G C 0.598 175.451 174.900 -0.079 0.000 1.350 314 G CA -0.372 44.788 45.100 0.100 0.000 1.039 314 G HN 0.459 nan 8.290 nan 0.000 0.509 315 F N 0.572 120.557 119.950 0.059 0.000 2.234 315 F HA 0.276 4.802 4.527 -0.001 0.000 0.299 315 F C 1.684 177.414 175.800 -0.115 0.000 1.087 315 F CA 1.600 59.465 58.000 -0.225 0.000 1.340 315 F CB 0.039 38.815 39.000 -0.373 0.000 1.031 315 F HN 0.514 nan 8.300 nan 0.000 0.500 316 A N -0.991 121.915 122.820 0.144 0.000 2.588 316 A HA 0.509 4.828 4.320 -0.001 0.000 0.290 316 A C -0.640 176.795 177.584 -0.248 0.000 1.136 316 A CA -1.028 51.018 52.037 0.015 0.000 0.681 316 A CB 0.809 19.871 19.000 0.103 0.000 1.282 316 A HN -0.059 nan 8.150 nan 0.000 0.421 317 K N 0.312 120.561 120.400 -0.252 0.000 2.276 317 K HA 0.374 4.693 4.320 -0.001 0.000 0.259 317 K C 0.799 177.004 176.600 -0.658 0.000 1.001 317 K CA 0.490 56.533 56.287 -0.407 0.000 0.927 317 K CB 0.449 32.808 32.500 -0.234 0.000 0.969 317 K HN 0.858 nan 8.250 nan 0.000 0.490 318 G N 0.743 109.038 108.800 -0.841 0.000 2.614 318 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.239 318 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.239 318 G C -0.638 174.123 174.900 -0.233 0.000 1.240 318 G CA -0.109 44.566 45.100 -0.708 0.000 0.842 318 G HN 0.681 nan 8.290 nan 0.000 0.584 319 H N 0.302 119.305 119.070 -0.112 0.000 2.610 319 H HA 0.257 4.812 4.556 -0.001 0.000 0.336 319 H C 0.249 175.614 175.328 0.062 0.000 1.087 319 H CA -0.344 55.707 56.048 0.004 0.000 1.405 319 H CB 0.941 30.763 29.762 0.100 0.000 1.460 319 H HN 0.201 nan 8.280 nan 0.000 0.538 320 Q N 4.107 123.589 119.800 -0.531 0.000 2.513 320 Q HA 0.117 4.456 4.340 -0.001 0.000 0.227 320 Q C 0.120 175.951 176.000 -0.282 0.000 1.257 320 Q CA -0.140 55.481 55.803 -0.304 0.000 0.915 320 Q CB -0.102 28.515 28.738 -0.202 0.000 1.507 320 Q HN 0.796 nan 8.270 nan 0.000 0.543 321 S N 0.533 116.317 115.700 0.139 0.000 2.634 321 S HA 0.130 4.599 4.470 -0.001 0.000 0.254 321 S C 1.052 175.791 174.600 0.232 0.000 1.299 321 S CA -0.648 57.687 58.200 0.225 0.000 0.974 321 S CB 0.278 63.688 63.200 0.351 0.000 1.001 321 S HN 0.542 nan 8.310 nan 0.000 0.584 322 F N 2.611 122.590 119.950 0.047 0.000 2.147 322 F HA -0.179 4.347 4.527 -0.001 0.000 0.301 322 F C 2.765 178.415 175.800 -0.250 0.000 1.084 322 F CA 2.219 60.160 58.000 -0.097 0.000 1.268 322 F CB -0.681 38.227 39.000 -0.152 0.000 1.009 322 F HN 0.729 nan 8.300 nan 0.000 0.486 323 Q N -0.891 118.648 119.800 -0.435 0.000 2.437 323 Q HA -0.197 4.142 4.340 -0.001 0.000 0.210 323 Q C 1.389 176.988 176.000 -0.667 0.000 0.972 323 Q CA 1.478 56.881 55.803 -0.668 0.000 0.903 323 Q CB -1.156 27.189 28.738 -0.655 0.000 0.967 323 Q HN 0.473 nan 8.270 nan 0.000 0.486 324 F N 1.077 120.950 119.950 -0.128 0.000 2.721 324 F HA 0.281 4.807 4.527 -0.001 0.000 0.301 324 F C 1.251 176.980 175.800 -0.118 0.000 1.096 324 F CA -0.642 57.300 58.000 -0.095 0.000 1.308 324 F CB -0.008 38.953 39.000 -0.065 0.000 1.086 324 F HN 0.045 nan 8.300 nan 0.000 0.587 325 Q N 1.794 121.552 119.800 -0.069 0.000 2.395 325 Q HA 0.176 4.515 4.340 -0.001 0.000 0.271 325 Q C 0.013 175.962 176.000 -0.084 0.000 1.026 325 Q CA 0.004 55.766 55.803 -0.069 0.000 0.900 325 Q CB 0.742 29.403 28.738 -0.128 0.000 1.266 325 Q HN 0.301 nan 8.270 nan 0.000 0.430 326 L N 0.000 121.207 121.223 -0.026 0.000 2.949 326 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 326 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 326 L CB 0.000 42.062 42.059 0.005 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502