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 1ur4_1_A DATA FIRST_RESID 11 DATA SEQUENCE GLYVEKVSGL RKDFIKGVDV SSIIALEESG VAFYNESGKK QDIFKTLKEA DATA SEQUENCE GVNYVRVRIW NDPYDANGNG YGGGNNDLEK AIQIGKRATA NGMKLLADFH DATA SEQUENCE YSDFWADPAK QKAPKAWANL NFEDKKTALY QYTKQSLKAM KAAGIDIGMV DATA SEQUENCE QVGNETNGGL AGETDWAKMS QLFNAGSQAV RETDSNILVA LHFTNPETSG DATA SEQUENCE RYAWIAETLH RHHVDYDVFA SSYYPFWHGT LKNLTSVLTS VADTYGKKVM DATA SEQUENCE VAETSYTYTA EDGDGHGNTA PKNGQTLNNP VTVQGQANAV RDVIQAVSDV DATA SEQUENCE GEAGIGVFYW EPAWIPVGPA HRLEKNKALW ETYGSGWATS YAAEYDPEDA DATA SEQUENCE GKWFGGSAVD NQALFDFKGR PLPSLHVFQY VDTGTPF 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 11 G C 0.000 174.890 174.900 -0.016 0.000 0.946 11 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 12 L N 1.651 122.857 121.223 -0.028 0.000 2.483 12 L HA 0.604 4.938 4.340 -0.011 0.000 0.276 12 L C -0.445 176.403 176.870 -0.037 0.000 1.213 12 L CA -0.502 54.325 54.840 -0.022 0.000 0.843 12 L CB 0.543 42.584 42.059 -0.031 0.000 1.107 12 L HN 0.345 nan 8.230 nan 0.000 0.487 13 Y N 4.435 124.654 120.300 -0.135 0.000 2.364 13 Y HA 0.662 5.206 4.550 -0.011 0.000 0.340 13 Y C -1.175 174.639 175.900 -0.142 0.000 0.975 13 Y CA -0.907 57.098 58.100 -0.157 0.000 1.089 13 Y CB 1.562 39.959 38.460 -0.104 0.000 1.192 13 Y HN 0.340 nan 8.280 nan 0.000 0.454 14 V N 6.487 125.874 119.914 -0.879 0.000 2.524 14 V HA 0.227 4.340 4.120 -0.011 0.000 0.297 14 V C -0.639 174.975 176.094 -0.799 0.000 1.035 14 V CA -1.126 60.776 62.300 -0.664 0.000 0.867 14 V CB 1.634 33.286 31.823 -0.286 0.000 1.004 14 V HN 0.790 nan 8.190 nan 0.000 0.426 15 E N 4.483 124.271 120.200 -0.685 0.000 2.259 15 E HA 0.227 4.570 4.350 -0.011 0.000 0.281 15 E C 0.169 176.643 176.600 -0.211 0.000 1.037 15 E CA -0.564 55.593 56.400 -0.404 0.000 0.854 15 E CB 0.810 30.403 29.700 -0.179 0.000 1.051 15 E HN 0.616 nan 8.360 nan 0.000 0.409 16 K N 3.184 123.499 120.400 -0.142 0.000 2.550 16 K HA -0.025 4.288 4.320 -0.011 0.000 0.280 16 K C -0.863 175.686 176.600 -0.086 0.000 0.987 16 K CA -0.204 56.031 56.287 -0.087 0.000 1.048 16 K CB 0.522 32.992 32.500 -0.050 0.000 0.879 16 K HN 0.313 nan 8.250 nan 0.000 0.491 17 V N 5.138 124.995 119.914 -0.095 0.000 2.408 17 V HA 0.018 4.132 4.120 -0.011 0.000 0.267 17 V C 0.009 176.048 176.094 -0.092 0.000 1.047 17 V CA -0.439 61.795 62.300 -0.111 0.000 0.937 17 V CB 0.707 32.431 31.823 -0.166 0.000 0.999 17 V HN 0.903 nan 8.190 nan 0.000 0.472 18 S N 3.650 119.308 115.700 -0.071 0.000 2.510 18 S HA 0.495 4.959 4.470 -0.011 0.000 0.279 18 S C 1.231 175.799 174.600 -0.054 0.000 1.284 18 S CA 0.143 58.312 58.200 -0.052 0.000 1.059 18 S CB 0.970 64.148 63.200 -0.037 0.000 0.901 18 S HN 1.880 nan 8.310 nan 0.000 0.491 19 G N 0.996 109.770 108.800 -0.042 0.000 2.179 19 G HA2 -0.246 3.707 3.960 -0.011 0.000 0.260 19 G HA3 -0.246 3.707 3.960 -0.011 0.000 0.260 19 G C -0.105 174.769 174.900 -0.043 0.000 0.977 19 G CA 0.047 45.128 45.100 -0.032 0.000 0.641 19 G HN 0.973 nan 8.290 nan 0.000 0.533 20 L N 2.612 123.785 121.223 -0.084 0.000 2.513 20 L HA 0.441 4.775 4.340 -0.011 0.000 0.272 20 L C 1.478 178.325 176.870 -0.039 0.000 1.187 20 L CA -0.392 54.368 54.840 -0.133 0.000 0.895 20 L CB 0.229 42.159 42.059 -0.215 0.000 1.147 20 L HN 0.474 nan 8.230 nan 0.000 0.483 21 R N 3.876 124.398 120.500 0.037 0.000 2.738 21 R HA 0.116 4.450 4.340 -0.011 0.000 0.268 21 R C 0.727 177.086 176.300 0.097 0.000 1.062 21 R CA 0.123 56.276 56.100 0.089 0.000 1.158 21 R CB 0.213 30.603 30.300 0.150 0.000 1.046 21 R HN 0.785 nan 8.270 nan 0.000 0.493 22 K N 0.235 120.682 120.400 0.078 0.000 2.167 22 K HA -0.096 4.217 4.320 -0.011 0.000 0.203 22 K C 0.475 177.132 176.600 0.095 0.000 1.052 22 K CA 1.408 57.736 56.287 0.070 0.000 0.956 22 K CB 0.036 32.563 32.500 0.045 0.000 0.735 22 K HN 0.747 nan 8.250 nan 0.000 0.451 23 D N 0.601 121.064 120.400 0.106 0.000 2.395 23 D HA -0.039 4.594 4.640 -0.011 0.000 0.226 23 D C -0.321 176.056 176.300 0.129 0.000 1.146 23 D CA -0.636 53.422 54.000 0.098 0.000 0.830 23 D CB -0.561 40.280 40.800 0.068 0.000 0.958 23 D HN 0.163 nan 8.370 nan 0.000 0.501 24 F N 1.652 121.610 119.950 0.013 0.000 2.608 24 F HA 0.134 4.653 4.527 -0.013 0.000 0.380 24 F C 0.680 176.470 175.800 -0.016 0.000 1.083 24 F CA -0.405 57.597 58.000 0.003 0.000 1.266 24 F CB 0.416 39.420 39.000 0.007 0.000 1.076 24 F HN -0.133 nan 8.300 nan 0.000 0.574 25 I N 7.016 127.312 120.570 -0.457 0.000 2.517 25 I HA 0.042 4.206 4.170 -0.011 0.000 0.285 25 I C -0.255 175.665 176.117 -0.329 0.000 1.106 25 I CA 0.132 61.205 61.300 -0.380 0.000 1.402 25 I CB 0.345 37.994 38.000 -0.585 0.000 1.399 25 I HN 0.507 nan 8.210 nan 0.000 0.535 26 K N 5.806 126.090 120.400 -0.194 0.000 2.478 26 K HA 0.460 4.774 4.320 -0.011 0.000 0.236 26 K C 0.011 176.327 176.600 -0.473 0.000 1.021 26 K CA -0.313 55.861 56.287 -0.187 0.000 1.010 26 K CB 1.659 34.111 32.500 -0.080 0.000 1.331 26 K HN 0.767 nan 8.250 nan 0.000 0.470 27 G N 0.709 109.116 108.800 -0.656 0.000 2.537 27 G HA2 0.691 4.645 3.960 -0.011 0.000 0.323 27 G HA3 0.691 4.645 3.960 -0.011 0.000 0.323 27 G C -0.836 173.988 174.900 -0.127 0.000 1.207 27 G CA -0.702 44.023 45.100 -0.625 0.000 0.976 27 G HN 0.310 nan 8.290 nan 0.000 0.487 28 V N -1.954 118.033 119.914 0.120 0.000 2.888 28 V HA 0.684 4.797 4.120 -0.011 0.000 0.309 28 V C -1.703 174.564 176.094 0.288 0.000 1.114 28 V CA -1.130 61.313 62.300 0.239 0.000 0.940 28 V CB 2.196 34.058 31.823 0.064 0.000 1.021 28 V HN 0.629 nan 8.190 nan 0.000 0.426 29 D N 3.362 123.933 120.400 0.285 0.000 2.392 29 D HA 0.464 5.097 4.640 -0.011 0.000 0.228 29 D C 0.204 176.492 176.300 -0.019 0.000 1.074 29 D CA -0.139 53.965 54.000 0.173 0.000 0.838 29 D CB 1.875 42.855 40.800 0.299 0.000 1.067 29 D HN 1.023 nan 8.370 nan 0.000 0.511 30 V N 1.719 121.581 119.914 -0.085 0.000 2.759 30 V HA 0.244 4.358 4.120 -0.011 0.000 0.342 30 V C 1.254 177.210 176.094 -0.231 0.000 1.228 30 V CA -0.480 61.689 62.300 -0.219 0.000 1.302 30 V CB 0.055 31.672 31.823 -0.343 0.000 1.496 30 V HN 0.310 nan 8.190 nan 0.000 0.628 31 S N 2.051 117.613 115.700 -0.229 0.000 2.400 31 S HA -0.183 4.281 4.470 -0.011 0.000 0.232 31 S C 2.087 176.484 174.600 -0.337 0.000 1.025 31 S CA 2.046 60.093 58.200 -0.254 0.000 0.993 31 S CB -0.225 62.812 63.200 -0.273 0.000 0.808 31 S HN 1.049 nan 8.310 nan 0.000 0.478 32 S N 1.101 116.482 115.700 -0.531 0.000 2.555 32 S HA 0.053 4.516 4.470 -0.011 0.000 0.230 32 S C 1.586 175.968 174.600 -0.364 0.000 0.978 32 S CA 0.153 57.963 58.200 -0.650 0.000 0.934 32 S CB -0.503 61.788 63.200 -1.515 0.000 0.766 32 S HN 0.326 nan 8.310 nan 0.000 0.533 33 I N 1.705 122.109 120.570 -0.278 0.000 2.151 33 I HA -0.144 4.020 4.170 -0.011 0.000 0.243 33 I C 1.787 177.864 176.117 -0.067 0.000 1.080 33 I CA 1.109 62.302 61.300 -0.178 0.000 1.339 33 I CB -0.457 37.422 38.000 -0.201 0.000 1.039 33 I HN 0.220 nan 8.210 nan 0.000 0.409 34 I N 0.914 121.452 120.570 -0.053 0.000 2.142 34 I HA -0.233 3.930 4.170 -0.011 0.000 0.240 34 I C 2.586 178.704 176.117 0.002 0.000 1.078 34 I CA 1.782 63.072 61.300 -0.016 0.000 1.343 34 I CB -1.213 36.778 38.000 -0.015 0.000 1.046 34 I HN 0.274 nan 8.210 nan 0.000 0.405 35 A N -0.012 122.816 122.820 0.013 0.000 1.940 35 A HA -0.171 4.142 4.320 -0.011 0.000 0.219 35 A C 2.347 179.980 177.584 0.082 0.000 1.176 35 A CA 1.557 53.645 52.037 0.085 0.000 0.631 35 A CB -0.933 18.144 19.000 0.130 0.000 0.814 35 A HN 0.419 nan 8.150 nan 0.000 0.446 36 L N -0.888 120.371 121.223 0.060 0.000 2.027 36 L HA -0.186 4.147 4.340 -0.011 0.000 0.206 36 L C 2.597 179.500 176.870 0.055 0.000 1.074 36 L CA 1.642 56.545 54.840 0.106 0.000 0.745 36 L CB -0.593 41.556 42.059 0.149 0.000 0.898 36 L HN 0.462 nan 8.230 nan 0.000 0.433 37 E N 0.024 120.248 120.200 0.040 0.000 2.153 37 E HA -0.223 4.120 4.350 -0.011 0.000 0.194 37 E C 1.935 178.480 176.600 -0.092 0.000 0.988 37 E CA 1.056 57.460 56.400 0.008 0.000 0.811 37 E CB -0.038 29.675 29.700 0.021 0.000 0.746 37 E HN 0.546 nan 8.360 nan 0.000 0.466 38 E N 0.365 120.477 120.200 -0.147 0.000 2.274 38 E HA -0.045 4.299 4.350 -0.011 0.000 0.194 38 E C 1.584 177.730 176.600 -0.756 0.000 0.996 38 E CA 0.508 56.695 56.400 -0.355 0.000 0.840 38 E CB 0.153 29.697 29.700 -0.260 0.000 0.772 38 E HN 0.026 nan 8.360 nan 0.000 0.491 39 S N -0.571 114.863 115.700 -0.442 0.000 2.593 39 S HA 0.132 4.596 4.470 -0.011 0.000 0.217 39 S C 1.321 175.830 174.600 -0.152 0.000 0.966 39 S CA 0.508 58.515 58.200 -0.321 0.000 0.914 39 S CB 0.748 63.978 63.200 0.050 0.000 0.776 39 S HN 0.508 nan 8.310 nan 0.000 0.523 40 G N 0.935 109.647 108.800 -0.147 0.000 2.176 40 G HA2 -0.236 3.718 3.960 -0.011 0.000 0.232 40 G HA3 -0.236 3.718 3.960 -0.011 0.000 0.232 40 G C 0.125 175.000 174.900 -0.042 0.000 0.986 40 G CA -0.099 44.956 45.100 -0.075 0.000 0.643 40 G HN 0.388 nan 8.290 nan 0.000 0.522 41 V N 1.081 120.977 119.914 -0.030 0.000 2.637 41 V HA 0.586 4.700 4.120 -0.011 0.000 0.296 41 V C 0.843 176.863 176.094 -0.122 0.000 1.046 41 V CA 0.589 62.846 62.300 -0.072 0.000 1.066 41 V CB 1.288 33.086 31.823 -0.042 0.000 0.968 41 V HN 1.279 nan 8.190 nan 0.000 0.483 42 A N 4.916 127.588 122.820 -0.246 0.000 2.401 42 A HA 0.925 5.238 4.320 -0.011 0.000 0.310 42 A C -1.191 176.062 177.584 -0.553 0.000 1.075 42 A CA -0.474 51.400 52.037 -0.271 0.000 0.746 42 A CB 1.135 19.999 19.000 -0.227 0.000 1.277 42 A HN 0.569 nan 8.150 nan 0.000 0.425 43 F N -0.010 119.736 119.950 -0.341 0.000 2.556 43 F HA 0.750 5.270 4.527 -0.010 0.000 0.327 43 F C -0.438 175.105 175.800 -0.428 0.000 1.059 43 F CA -0.224 57.625 58.000 -0.253 0.000 0.953 43 F CB 1.741 40.555 39.000 -0.311 0.000 1.227 43 F HN 0.547 nan 8.300 nan 0.000 0.478 44 Y N -0.046 120.420 120.300 0.276 0.000 2.662 44 Y HA 0.403 4.946 4.550 -0.011 0.000 0.335 44 Y C 0.035 176.089 175.900 0.257 0.000 1.066 44 Y CA -1.364 56.863 58.100 0.212 0.000 1.116 44 Y CB 0.992 39.538 38.460 0.142 0.000 1.308 44 Y HN 0.560 nan 8.280 nan 0.000 0.502 45 N N -0.474 118.432 118.700 0.342 0.000 2.725 45 N HA 0.155 4.889 4.740 -0.011 0.000 0.312 45 N C 0.367 175.990 175.510 0.189 0.000 1.295 45 N CA -0.414 52.779 53.050 0.237 0.000 0.914 45 N CB 0.583 39.170 38.487 0.166 0.000 1.177 45 N HN 0.612 nan 8.380 nan 0.000 0.601 46 E N 0.437 120.716 120.200 0.133 0.000 2.049 46 E HA -0.119 4.225 4.350 -0.011 0.000 0.198 46 E C 1.733 178.375 176.600 0.071 0.000 1.007 46 E CA 1.527 57.978 56.400 0.085 0.000 0.809 46 E CB -0.570 29.165 29.700 0.059 0.000 0.749 46 E HN 0.621 nan 8.360 nan 0.000 0.450 47 S N -0.745 115.002 115.700 0.077 0.000 2.440 47 S HA -0.060 4.403 4.470 -0.011 0.000 0.238 47 S C 1.473 176.115 174.600 0.071 0.000 1.010 47 S CA 1.050 59.288 58.200 0.065 0.000 0.972 47 S CB -0.086 63.153 63.200 0.066 0.000 0.774 47 S HN 0.568 nan 8.310 nan 0.000 0.501 48 G N 1.535 110.400 108.800 0.109 0.000 2.134 48 G HA2 -0.236 3.717 3.960 -0.011 0.000 0.209 48 G HA3 -0.236 3.717 3.960 -0.011 0.000 0.209 48 G C -0.237 174.779 174.900 0.193 0.000 0.993 48 G CA 0.097 45.251 45.100 0.090 0.000 0.669 48 G HN 0.658 nan 8.290 nan 0.000 0.519 49 K N 0.202 120.763 120.400 0.268 0.000 2.221 49 K HA 0.725 5.039 4.320 -0.011 0.000 0.258 49 K C 0.257 177.038 176.600 0.303 0.000 0.944 49 K CA -1.119 55.344 56.287 0.294 0.000 0.823 49 K CB 2.092 34.683 32.500 0.153 0.000 1.113 49 K HN 0.032 nan 8.250 nan 0.000 0.431 50 K N 2.085 122.599 120.400 0.190 0.000 2.569 50 K HA -0.167 4.147 4.320 -0.011 0.000 0.280 50 K C -0.672 175.889 176.600 -0.064 0.000 0.984 50 K CA 1.080 57.236 56.287 -0.217 0.000 1.064 50 K CB 0.328 32.714 32.500 -0.190 0.000 0.866 50 K HN 0.709 nan 8.250 nan 0.000 0.492 51 Q N 2.459 122.210 119.800 -0.082 0.000 2.438 51 Q HA 0.040 4.374 4.340 -0.011 0.000 0.272 51 Q C -1.683 174.323 176.000 0.011 0.000 0.994 51 Q CA -0.813 54.993 55.803 0.005 0.000 0.887 51 Q CB 1.438 30.214 28.738 0.063 0.000 1.432 51 Q HN 0.579 nan 8.270 nan 0.000 0.392 52 D N 3.247 123.661 120.400 0.023 0.000 2.487 52 D HA -0.059 4.574 4.640 -0.011 0.000 0.243 52 D C 0.945 177.251 176.300 0.011 0.000 1.154 52 D CA 0.442 54.465 54.000 0.037 0.000 0.876 52 D CB 0.740 41.583 40.800 0.072 0.000 1.161 52 D HN 0.751 nan 8.370 nan 0.000 0.478 53 I N 3.773 124.270 120.570 -0.121 0.000 2.335 53 I HA -0.298 3.865 4.170 -0.011 0.000 0.251 53 I C 1.508 177.460 176.117 -0.275 0.000 1.129 53 I CA 1.101 62.205 61.300 -0.327 0.000 1.402 53 I CB -0.013 37.453 38.000 -0.890 0.000 1.069 53 I HN 0.346 nan 8.210 nan 0.000 0.424 54 F N 1.019 120.887 119.950 -0.137 0.000 2.269 54 F HA -0.198 4.322 4.527 -0.011 0.000 0.301 54 F C 2.480 178.242 175.800 -0.063 0.000 1.082 54 F CA 1.488 59.427 58.000 -0.101 0.000 1.360 54 F CB -0.418 38.520 39.000 -0.103 0.000 1.041 54 F HN 0.013 nan 8.300 nan 0.000 0.512 55 K N -0.092 120.373 120.400 0.109 0.000 2.076 55 K HA -0.098 4.216 4.320 -0.011 0.000 0.204 55 K C 1.938 178.564 176.600 0.044 0.000 1.051 55 K CA 1.575 57.902 56.287 0.066 0.000 0.949 55 K CB -0.203 32.331 32.500 0.057 0.000 0.726 55 K HN 0.101 nan 8.250 nan 0.000 0.443 56 T N 2.113 116.699 114.554 0.053 0.000 2.746 56 T HA -0.114 4.230 4.350 -0.011 0.000 0.267 56 T C 1.646 176.360 174.700 0.024 0.000 1.039 56 T CA 0.874 63.020 62.100 0.077 0.000 1.142 56 T CB -0.064 68.916 68.868 0.186 0.000 0.866 56 T HN 0.044 nan 8.240 nan 0.000 0.444 57 L N 1.248 122.466 121.223 -0.009 0.000 2.017 57 L HA 0.012 4.346 4.340 -0.011 0.000 0.208 57 L C 2.422 179.238 176.870 -0.090 0.000 1.073 57 L CA 1.632 56.429 54.840 -0.072 0.000 0.745 57 L CB -1.179 40.798 42.059 -0.137 0.000 0.894 57 L HN 0.140 nan 8.230 nan 0.000 0.432 58 K N 0.672 121.045 120.400 -0.045 0.000 2.032 58 K HA -0.195 4.119 4.320 -0.011 0.000 0.209 58 K C 1.908 178.481 176.600 -0.045 0.000 1.048 58 K CA 1.693 57.955 56.287 -0.042 0.000 0.927 58 K CB -0.221 32.275 32.500 -0.007 0.000 0.712 58 K HN 0.445 nan 8.250 nan 0.000 0.441 59 E N -0.640 119.545 120.200 -0.025 0.000 2.268 59 E HA -0.078 4.266 4.350 -0.011 0.000 0.195 59 E C 1.522 178.095 176.600 -0.046 0.000 0.995 59 E CA 0.803 57.195 56.400 -0.012 0.000 0.836 59 E CB -0.081 29.634 29.700 0.025 0.000 0.763 59 E HN 0.424 nan 8.360 nan 0.000 0.491 60 A N 0.487 123.233 122.820 -0.124 0.000 2.238 60 A HA 0.267 4.581 4.320 -0.011 0.000 0.208 60 A C 1.744 179.236 177.584 -0.154 0.000 1.177 60 A CA 0.779 52.647 52.037 -0.282 0.000 0.804 60 A CB -0.194 18.606 19.000 -0.333 0.000 0.823 60 A HN 0.336 nan 8.150 nan 0.000 0.482 61 G N -1.798 106.938 108.800 -0.106 0.000 2.179 61 G HA2 -0.181 3.772 3.960 -0.011 0.000 0.220 61 G HA3 -0.181 3.772 3.960 -0.011 0.000 0.220 61 G C 0.169 174.981 174.900 -0.148 0.000 0.990 61 G CA -0.023 45.031 45.100 -0.076 0.000 0.646 61 G HN 0.710 nan 8.290 nan 0.000 0.517 62 V N 1.520 121.278 119.914 -0.261 0.000 2.715 62 V HA 0.400 4.514 4.120 -0.011 0.000 0.299 62 V C 1.047 177.024 176.094 -0.195 0.000 1.054 62 V CA 0.857 62.925 62.300 -0.387 0.000 1.077 62 V CB 1.377 32.949 31.823 -0.419 0.000 0.972 62 V HN 0.670 nan 8.190 nan 0.000 0.484 63 N N 1.624 120.229 118.700 -0.158 0.000 2.194 63 N HA 0.202 4.935 4.740 -0.011 0.000 0.231 63 N C -0.869 174.621 175.510 -0.034 0.000 1.247 63 N CA -0.289 52.715 53.050 -0.076 0.000 0.884 63 N CB 0.354 38.823 38.487 -0.031 0.000 1.146 63 N HN 0.543 nan 8.380 nan 0.000 0.516 64 Y N -0.588 119.610 120.300 -0.170 0.000 2.521 64 Y HA 0.537 5.080 4.550 -0.011 0.000 0.332 64 Y C -1.508 174.404 175.900 0.019 0.000 1.121 64 Y CA -0.990 57.060 58.100 -0.083 0.000 1.037 64 Y CB 2.104 40.431 38.460 -0.222 0.000 1.330 64 Y HN -0.167 nan 8.280 nan 0.000 0.452 65 V N 5.011 125.147 119.914 0.370 0.000 2.588 65 V HA 0.566 4.680 4.120 -0.011 0.000 0.304 65 V C -0.639 175.682 176.094 0.379 0.000 1.042 65 V CA -0.920 61.573 62.300 0.322 0.000 0.877 65 V CB 1.919 33.886 31.823 0.239 0.000 0.996 65 V HN 0.675 nan 8.190 nan 0.000 0.425 66 R N 3.006 123.702 120.500 0.328 0.000 2.460 66 R HA 0.826 5.160 4.340 -0.011 0.000 0.303 66 R C -1.671 174.651 176.300 0.035 0.000 0.968 66 R CA -0.382 55.780 56.100 0.104 0.000 0.889 66 R CB 1.938 32.187 30.300 -0.086 0.000 1.123 66 R HN 0.527 nan 8.270 nan 0.000 0.455 67 V N 5.570 125.446 119.914 -0.064 0.000 2.686 67 V HA 0.456 4.570 4.120 -0.011 0.000 0.306 67 V C -0.852 175.099 176.094 -0.238 0.000 1.065 67 V CA -0.925 61.295 62.300 -0.133 0.000 0.894 67 V CB 1.790 33.524 31.823 -0.149 0.000 1.004 67 V HN 0.915 nan 8.190 nan 0.000 0.424 68 R N 6.341 126.659 120.500 -0.303 0.000 2.490 68 R HA 0.721 5.054 4.340 -0.011 0.000 0.278 68 R C -1.007 174.864 176.300 -0.715 0.000 1.069 68 R CA -0.506 55.292 56.100 -0.504 0.000 1.080 68 R CB 0.998 30.872 30.300 -0.710 0.000 1.030 68 R HN 0.624 nan 8.270 nan 0.000 0.491 69 I N 1.872 122.021 120.570 -0.701 0.000 2.468 69 I HA 0.324 4.487 4.170 -0.011 0.000 0.285 69 I C -0.745 175.180 176.117 -0.319 0.000 1.039 69 I CA -0.767 60.230 61.300 -0.506 0.000 1.074 69 I CB 1.439 39.195 38.000 -0.407 0.000 1.228 69 I HN 0.446 nan 8.210 nan 0.000 0.436 70 W N 4.858 126.077 121.300 -0.135 0.000 2.496 70 W HA 0.400 5.054 4.660 -0.010 0.000 0.327 70 W C 1.085 177.565 176.519 -0.066 0.000 1.086 70 W CA -0.752 56.525 57.345 -0.113 0.000 1.222 70 W CB 0.800 30.156 29.460 -0.173 0.000 1.304 70 W HN 0.568 nan 8.180 nan 0.000 0.547 71 N N 1.063 119.793 118.700 0.050 0.000 2.025 71 N HA -0.195 4.539 4.740 -0.011 0.000 0.194 71 N C -0.250 175.207 175.510 -0.088 0.000 1.044 71 N CA 1.685 54.614 53.050 -0.201 0.000 0.851 71 N CB 0.111 38.235 38.487 -0.604 0.000 1.036 71 N HN 0.357 nan 8.380 nan 0.000 0.422 72 D N -0.428 119.884 120.400 -0.146 0.000 2.586 72 D HA 0.156 4.790 4.640 -0.011 0.000 0.254 72 D C -2.560 173.540 176.300 -0.334 0.000 1.248 72 D CA -1.517 52.414 54.000 -0.115 0.000 0.843 72 D CB 0.993 41.698 40.800 -0.157 0.000 1.332 72 D HN 0.028 nan 8.370 nan 0.000 0.523 73 P HA 0.097 nan 4.420 nan 0.000 0.249 73 P C -1.076 175.178 177.300 -1.744 0.000 1.686 73 P CA 0.109 62.611 63.100 -0.997 0.000 0.873 73 P CB -0.659 30.760 31.700 -0.468 0.000 1.828 74 Y N -0.490 119.017 120.300 -1.322 0.000 2.588 74 Y HA 0.307 4.851 4.550 -0.011 0.000 0.343 74 Y C 0.626 176.082 175.900 -0.740 0.000 1.065 74 Y CA -1.171 56.357 58.100 -0.954 0.000 1.038 74 Y CB 0.834 39.011 38.460 -0.471 0.000 1.297 74 Y HN -0.108 nan 8.280 nan 0.000 0.467 75 D N 0.086 120.398 120.400 -0.146 0.000 2.478 75 D HA 0.434 5.068 4.640 -0.011 0.000 0.269 75 D C 1.169 177.449 176.300 -0.033 0.000 1.232 75 D CA -0.108 53.906 54.000 0.024 0.000 1.059 75 D CB 0.472 41.341 40.800 0.115 0.000 1.104 75 D HN 0.624 nan 8.370 nan 0.000 0.566 76 A N -0.051 122.764 122.820 -0.008 0.000 1.948 76 A HA -0.281 4.033 4.320 -0.011 0.000 0.220 76 A C 1.662 179.212 177.584 -0.056 0.000 1.177 76 A CA 1.972 53.991 52.037 -0.029 0.000 0.636 76 A CB -1.225 17.770 19.000 -0.009 0.000 0.815 76 A HN 0.685 nan 8.150 nan 0.000 0.449 77 N N -1.419 117.245 118.700 -0.061 0.000 2.461 77 N HA 0.329 5.062 4.740 -0.011 0.000 0.188 77 N C 0.919 176.353 175.510 -0.126 0.000 1.134 77 N CA 0.782 53.781 53.050 -0.086 0.000 0.878 77 N CB 0.306 38.746 38.487 -0.077 0.000 0.972 77 N HN 0.653 nan 8.380 nan 0.000 0.456 78 G N 0.164 108.883 108.800 -0.136 0.000 2.131 78 G HA2 -0.238 3.715 3.960 -0.011 0.000 0.223 78 G HA3 -0.238 3.715 3.960 -0.011 0.000 0.223 78 G C -0.661 174.176 174.900 -0.105 0.000 0.990 78 G CA -0.633 44.360 45.100 -0.177 0.000 0.671 78 G HN 0.251 nan 8.290 nan 0.000 0.521 79 N N 1.408 120.000 118.700 -0.180 0.000 2.411 79 N HA 0.456 5.190 4.740 -0.011 0.000 0.259 79 N C 0.962 176.356 175.510 -0.195 0.000 1.103 79 N CA 0.649 53.468 53.050 -0.385 0.000 0.954 79 N CB 1.296 39.178 38.487 -1.009 0.000 1.085 79 N HN 0.499 nan 8.380 nan 0.000 0.485 80 G N 1.307 110.049 108.800 -0.096 0.000 2.414 80 G HA2 -0.093 3.860 3.960 -0.011 0.000 0.236 80 G HA3 -0.093 3.860 3.960 -0.011 0.000 0.236 80 G C 0.393 175.200 174.900 -0.154 0.000 1.293 80 G CA -0.083 44.850 45.100 -0.277 0.000 0.869 80 G HN 0.541 nan 8.290 nan 0.000 0.556 81 Y N 1.543 121.529 120.300 -0.524 0.000 2.561 81 Y HA 0.192 4.735 4.550 -0.011 0.000 0.291 81 Y C 2.039 177.707 175.900 -0.387 0.000 1.141 81 Y CA 0.194 57.889 58.100 -0.676 0.000 1.303 81 Y CB -0.608 36.988 38.460 -1.441 0.000 1.015 81 Y HN 1.036 nan 8.280 nan 0.000 0.547 82 G N -0.748 108.076 108.800 0.041 0.000 2.508 82 G HA2 0.054 4.008 3.960 -0.011 0.000 0.220 82 G HA3 0.054 4.008 3.960 -0.011 0.000 0.220 82 G C 0.791 175.987 174.900 0.494 0.000 1.287 82 G CA -0.044 45.207 45.100 0.252 0.000 0.916 82 G HN 0.958 nan 8.290 nan 0.000 0.574 83 G N -1.091 108.110 108.800 0.669 0.000 2.212 83 G HA2 0.334 4.288 3.960 -0.011 0.000 0.267 83 G HA3 0.334 4.288 3.960 -0.011 0.000 0.267 83 G C 1.855 177.098 174.900 0.572 0.000 1.002 83 G CA 1.219 46.886 45.100 0.944 0.000 0.729 83 G HN 3.079 nan 8.290 nan 0.000 0.517 84 G N -0.673 108.346 108.800 0.364 0.000 2.195 84 G HA2 -0.140 3.813 3.960 -0.011 0.000 0.224 84 G HA3 -0.140 3.813 3.960 -0.011 0.000 0.224 84 G C 0.496 175.463 174.900 0.112 0.000 0.990 84 G CA 0.337 45.499 45.100 0.103 0.000 0.639 84 G HN 1.746 nan 8.290 nan 0.000 0.514 85 N N 0.026 118.861 118.700 0.225 0.000 2.714 85 N HA -0.176 4.558 4.740 -0.011 0.000 0.252 85 N C -0.171 175.375 175.510 0.060 0.000 1.014 85 N CA 1.469 54.557 53.050 0.063 0.000 0.735 85 N CB -1.669 36.791 38.487 -0.044 0.000 0.924 85 N HN 0.839 nan 8.380 nan 0.000 0.540 86 N N 1.668 120.396 118.700 0.047 0.000 2.406 86 N HA 0.093 4.826 4.740 -0.011 0.000 0.269 86 N C -0.056 175.383 175.510 -0.117 0.000 1.210 86 N CA -0.147 52.776 53.050 -0.213 0.000 0.966 86 N CB 0.540 38.630 38.487 -0.662 0.000 1.293 86 N HN 0.334 nan 8.380 nan 0.000 0.491 87 D N 0.470 120.865 120.400 -0.008 0.000 2.616 87 D HA 0.125 4.759 4.640 -0.011 0.000 0.260 87 D C 0.906 177.214 176.300 0.014 0.000 1.158 87 D CA -0.801 53.240 54.000 0.069 0.000 1.085 87 D CB 0.242 41.156 40.800 0.190 0.000 1.222 87 D HN 0.089 nan 8.370 nan 0.000 0.626 88 L N -0.349 120.918 121.223 0.073 0.000 2.131 88 L HA -0.089 4.245 4.340 -0.011 0.000 0.210 88 L C 1.857 178.719 176.870 -0.013 0.000 1.092 88 L CA 1.811 56.666 54.840 0.025 0.000 0.759 88 L CB -0.810 41.294 42.059 0.075 0.000 0.903 88 L HN 0.538 nan 8.230 nan 0.000 0.435 89 E N 0.282 120.488 120.200 0.010 0.000 2.058 89 E HA -0.259 4.085 4.350 -0.011 0.000 0.194 89 E C 2.095 178.677 176.600 -0.030 0.000 0.997 89 E CA 1.578 57.973 56.400 -0.008 0.000 0.801 89 E CB 0.000 29.703 29.700 0.006 0.000 0.746 89 E HN 0.587 nan 8.360 nan 0.000 0.450 90 K N -0.202 120.181 120.400 -0.029 0.000 2.155 90 K HA 0.017 4.331 4.320 -0.011 0.000 0.203 90 K C 2.131 178.676 176.600 -0.091 0.000 1.052 90 K CA 0.724 56.979 56.287 -0.053 0.000 0.948 90 K CB -0.040 32.431 32.500 -0.049 0.000 0.728 90 K HN 0.066 nan 8.250 nan 0.000 0.448 91 A N 1.541 124.294 122.820 -0.111 0.000 1.933 91 A HA -0.138 4.175 4.320 -0.011 0.000 0.218 91 A C 2.049 179.558 177.584 -0.125 0.000 1.175 91 A CA 1.220 53.170 52.037 -0.145 0.000 0.628 91 A CB -0.494 18.392 19.000 -0.190 0.000 0.814 91 A HN 0.160 nan 8.150 nan 0.000 0.444 92 I N -0.972 119.537 120.570 -0.102 0.000 2.286 92 I HA -0.265 3.899 4.170 -0.011 0.000 0.245 92 I C 2.787 178.833 176.117 -0.119 0.000 1.104 92 I CA 1.219 62.460 61.300 -0.099 0.000 1.397 92 I CB -0.425 37.531 38.000 -0.074 0.000 1.072 92 I HN 0.435 nan 8.210 nan 0.000 0.417 93 Q N 0.697 120.430 119.800 -0.111 0.000 2.061 93 Q HA -0.216 4.118 4.340 -0.011 0.000 0.204 93 Q C 2.373 178.248 176.000 -0.208 0.000 0.984 93 Q CA 1.737 57.460 55.803 -0.133 0.000 0.846 93 Q CB -0.097 28.583 28.738 -0.097 0.000 0.902 93 Q HN 0.526 nan 8.270 nan 0.000 0.421 94 I N -0.077 120.383 120.570 -0.183 0.000 2.226 94 I HA -0.202 3.962 4.170 -0.011 0.000 0.245 94 I C 2.343 178.277 176.117 -0.305 0.000 1.100 94 I CA 1.100 62.261 61.300 -0.232 0.000 1.374 94 I CB -0.651 37.321 38.000 -0.046 0.000 1.057 94 I HN 0.298 nan 8.210 nan 0.000 0.413 95 G N 0.963 109.646 108.800 -0.195 0.000 2.446 95 G HA2 -0.254 3.699 3.960 -0.011 0.000 0.217 95 G HA3 -0.254 3.699 3.960 -0.011 0.000 0.217 95 G C 1.731 176.505 174.900 -0.210 0.000 1.168 95 G CA 0.714 45.712 45.100 -0.170 0.000 0.771 95 G HN 0.315 nan 8.290 nan 0.000 0.551 96 K N -0.028 120.243 120.400 -0.216 0.000 2.097 96 K HA -0.023 4.290 4.320 -0.011 0.000 0.206 96 K C 2.728 179.162 176.600 -0.278 0.000 1.049 96 K CA 0.979 57.142 56.287 -0.205 0.000 0.933 96 K CB -0.120 32.279 32.500 -0.168 0.000 0.717 96 K HN 0.180 nan 8.250 nan 0.000 0.442 97 R N 0.092 120.321 120.500 -0.452 0.000 2.115 97 R HA 0.009 4.342 4.340 -0.011 0.000 0.226 97 R C 2.322 178.263 176.300 -0.598 0.000 1.100 97 R CA 0.952 56.673 56.100 -0.632 0.000 0.980 97 R CB -0.177 29.463 30.300 -1.101 0.000 0.875 97 R HN 0.158 nan 8.270 nan 0.000 0.445 98 A N 0.459 122.960 122.820 -0.532 0.000 1.873 98 A HA -0.126 4.188 4.320 -0.011 0.000 0.215 98 A C 2.130 179.634 177.584 -0.133 0.000 1.186 98 A CA 1.767 53.696 52.037 -0.179 0.000 0.616 98 A CB -0.805 18.156 19.000 -0.065 0.000 0.823 98 A HN 0.206 nan 8.150 nan 0.000 0.442 99 T N 0.386 114.844 114.554 -0.159 0.000 2.746 99 T HA -0.031 4.312 4.350 -0.011 0.000 0.267 99 T C 2.123 176.756 174.700 -0.111 0.000 1.039 99 T CA 1.520 63.544 62.100 -0.126 0.000 1.142 99 T CB -0.417 68.379 68.868 -0.120 0.000 0.866 99 T HN 0.582 nan 8.240 nan 0.000 0.444 100 A N 1.750 124.492 122.820 -0.130 0.000 2.070 100 A HA -0.040 4.273 4.320 -0.011 0.000 0.220 100 A C 1.837 179.379 177.584 -0.072 0.000 1.159 100 A CA 1.012 52.988 52.037 -0.102 0.000 0.656 100 A CB -0.227 18.701 19.000 -0.121 0.000 0.800 100 A HN 0.418 nan 8.150 nan 0.000 0.453 101 N N -0.573 118.089 118.700 -0.064 0.000 2.273 101 N HA 0.203 4.937 4.740 -0.011 0.000 0.231 101 N C 0.693 176.186 175.510 -0.029 0.000 1.134 101 N CA 0.683 53.721 53.050 -0.021 0.000 0.856 101 N CB 0.528 39.038 38.487 0.038 0.000 1.068 101 N HN 0.507 nan 8.380 nan 0.000 0.510 102 G N 1.721 110.490 108.800 -0.053 0.000 2.295 102 G HA2 -0.283 3.670 3.960 -0.011 0.000 0.287 102 G HA3 -0.283 3.670 3.960 -0.011 0.000 0.287 102 G C -0.070 174.781 174.900 -0.081 0.000 1.055 102 G CA 0.313 45.375 45.100 -0.063 0.000 0.922 102 G HN 0.263 nan 8.290 nan 0.000 0.503 103 M N -0.239 119.303 119.600 -0.096 0.000 2.395 103 M HA 0.391 4.865 4.480 -0.011 0.000 0.307 103 M C 0.362 176.528 176.300 -0.224 0.000 1.091 103 M CA -0.955 54.264 55.300 -0.134 0.000 0.919 103 M CB 1.951 34.519 32.600 -0.053 0.000 1.662 103 M HN -0.077 nan 8.290 nan 0.000 0.440 104 K N 1.673 121.802 120.400 -0.451 0.000 2.180 104 K HA 0.430 4.743 4.320 -0.011 0.000 0.251 104 K C -0.879 175.433 176.600 -0.480 0.000 1.014 104 K CA -0.433 55.472 56.287 -0.637 0.000 0.913 104 K CB 0.961 32.694 32.500 -1.278 0.000 1.008 104 K HN 0.487 nan 8.250 nan 0.000 0.490 105 L N 1.694 122.781 121.223 -0.227 0.000 2.334 105 L HA 0.415 4.748 4.340 -0.011 0.000 0.276 105 L C -1.033 175.963 176.870 0.210 0.000 1.014 105 L CA -0.433 54.421 54.840 0.023 0.000 0.815 105 L CB 1.314 43.357 42.059 -0.027 0.000 1.268 105 L HN 0.468 nan 8.230 nan 0.000 0.428 106 L N 4.968 126.337 121.223 0.243 0.000 2.318 106 L HA 0.668 5.001 4.340 -0.011 0.000 0.277 106 L C -0.529 176.305 176.870 -0.061 0.000 1.008 106 L CA -0.601 54.310 54.840 0.119 0.000 0.846 106 L CB 1.268 43.292 42.059 -0.058 0.000 1.220 106 L HN 0.867 nan 8.230 nan 0.000 0.423 107 A N 3.262 126.018 122.820 -0.107 0.000 2.347 107 A HA 0.259 4.573 4.320 -0.011 0.000 0.287 107 A C -0.422 176.950 177.584 -0.354 0.000 1.199 107 A CA -0.385 51.470 52.037 -0.303 0.000 0.851 107 A CB 0.248 19.023 19.000 -0.375 0.000 1.118 107 A HN 0.689 nan 8.150 nan 0.000 0.525 108 D N 3.055 123.226 120.400 -0.381 0.000 2.473 108 D HA 0.388 5.021 4.640 -0.011 0.000 0.226 108 D C -1.160 174.985 176.300 -0.258 0.000 1.089 108 D CA -0.332 53.533 54.000 -0.225 0.000 0.883 108 D CB -0.147 40.598 40.800 -0.091 0.000 1.029 108 D HN 0.247 nan 8.370 nan 0.000 0.517 109 F N 2.704 122.567 119.950 -0.144 0.000 2.444 109 F HA 0.188 4.708 4.527 -0.011 0.000 0.360 109 F C 1.962 177.599 175.800 -0.272 0.000 1.106 109 F CA -0.216 57.578 58.000 -0.343 0.000 1.170 109 F CB 0.803 39.318 39.000 -0.809 0.000 1.113 109 F HN 0.481 nan 8.300 nan 0.000 0.521 110 H N 2.872 121.907 119.070 -0.059 0.000 2.512 110 H HA -0.075 4.475 4.556 -0.011 0.000 0.279 110 H C 0.018 175.498 175.328 0.252 0.000 0.999 110 H CA 0.358 56.487 56.048 0.135 0.000 1.283 110 H CB 0.119 30.070 29.762 0.314 0.000 1.421 110 H HN 0.580 nan 8.280 nan 0.000 0.554 111 Y N 0.794 121.346 120.300 0.420 0.000 3.125 111 Y HA -0.234 4.309 4.550 -0.011 0.000 0.200 111 Y C 0.208 176.183 175.900 0.126 0.000 1.373 111 Y CA 0.681 58.921 58.100 0.233 0.000 1.180 111 Y CB -1.943 36.703 38.460 0.310 0.000 1.381 111 Y HN 0.077 nan 8.280 nan 0.000 0.501 112 S N -1.270 114.584 115.700 0.255 0.000 2.587 112 S HA 0.475 4.938 4.470 -0.011 0.000 0.269 112 S C 0.197 174.875 174.600 0.130 0.000 1.154 112 S CA -0.599 57.742 58.200 0.234 0.000 0.824 112 S CB 1.258 64.693 63.200 0.392 0.000 1.118 112 S HN 0.108 nan 8.310 nan 0.000 0.462 113 D N 0.654 121.014 120.400 -0.066 0.000 2.355 113 D HA 0.291 4.925 4.640 -0.011 0.000 0.218 113 D C -0.171 175.836 176.300 -0.488 0.000 1.004 113 D CA 0.902 54.667 54.000 -0.391 0.000 0.880 113 D CB 0.061 40.361 40.800 -0.833 0.000 0.911 113 D HN 0.269 nan 8.370 nan 0.000 0.528 114 F N -1.145 118.410 119.950 -0.658 0.000 2.923 114 F HA 0.285 4.806 4.527 -0.010 0.000 0.323 114 F C -1.264 174.268 175.800 -0.447 0.000 1.189 114 F CA -2.131 55.154 58.000 -1.193 0.000 0.930 114 F CB 0.173 38.886 39.000 -0.479 0.000 1.414 114 F HN -0.218 nan 8.300 nan 0.000 0.496 115 W N 2.423 123.408 121.300 -0.525 0.000 2.601 115 W HA 0.310 4.963 4.660 -0.011 0.000 0.333 115 W C -0.008 176.723 176.519 0.353 0.000 1.080 115 W CA 0.553 58.025 57.345 0.211 0.000 1.212 115 W CB -0.545 28.906 29.460 -0.015 0.000 1.127 115 W HN 0.554 nan 8.180 nan 0.000 0.558 116 A N 4.028 127.278 122.820 0.716 0.000 2.304 116 A HA 0.677 4.990 4.320 -0.011 0.000 0.314 116 A C -0.598 177.067 177.584 0.136 0.000 1.187 116 A CA -0.556 51.669 52.037 0.314 0.000 0.810 116 A CB 0.706 19.811 19.000 0.174 0.000 1.183 116 A HN 0.598 nan 8.150 nan 0.000 0.487 117 D N 1.772 122.233 120.400 0.101 0.000 2.921 117 D HA 0.468 5.102 4.640 -0.011 0.000 0.329 117 D C -2.627 173.682 176.300 0.016 0.000 1.293 117 D CA -1.085 52.927 54.000 0.019 0.000 0.964 117 D CB -0.037 40.767 40.800 0.007 0.000 1.435 117 D HN 0.055 nan 8.370 nan 0.000 0.548 118 P HA -0.035 nan 4.420 nan 0.000 0.216 118 P C 0.923 178.240 177.300 0.028 0.000 1.150 118 P CA 2.755 65.872 63.100 0.029 0.000 0.843 118 P CB 0.047 31.759 31.700 0.020 0.000 0.787 119 A N -1.713 121.115 122.820 0.013 0.000 2.044 119 A HA 0.069 4.382 4.320 -0.011 0.000 0.213 119 A C 0.860 178.467 177.584 0.039 0.000 1.169 119 A CA 0.719 52.767 52.037 0.017 0.000 0.724 119 A CB -0.140 18.858 19.000 -0.003 0.000 0.840 119 A HN 0.115 nan 8.150 nan 0.000 0.463 120 K N 1.079 121.518 120.400 0.066 0.000 2.394 120 K HA 0.461 4.774 4.320 -0.011 0.000 0.260 120 K C -1.213 175.462 176.600 0.125 0.000 0.967 120 K CA -0.336 56.012 56.287 0.102 0.000 0.855 120 K CB 1.323 33.918 32.500 0.158 0.000 1.101 120 K HN 0.032 nan 8.250 nan 0.000 0.433 121 Q N 2.649 122.510 119.800 0.103 0.000 3.316 121 Q HA 0.112 4.445 4.340 -0.011 0.000 0.295 121 Q C -1.144 174.923 176.000 0.112 0.000 0.805 121 Q CA -0.449 55.425 55.803 0.118 0.000 0.914 121 Q CB 1.238 30.018 28.738 0.070 0.000 1.514 121 Q HN 0.391 nan 8.270 nan 0.000 0.387 122 K N 0.702 121.178 120.400 0.126 0.000 2.249 122 K HA 0.544 4.857 4.320 -0.011 0.000 0.280 122 K C -0.186 176.514 176.600 0.166 0.000 1.033 122 K CA -0.074 56.252 56.287 0.065 0.000 0.946 122 K CB 0.908 33.322 32.500 -0.143 0.000 1.005 122 K HN 0.312 nan 8.250 nan 0.000 0.469 123 A N 5.725 128.628 122.820 0.137 0.000 2.483 123 A HA 0.287 4.600 4.320 -0.011 0.000 0.238 123 A C -2.212 175.466 177.584 0.156 0.000 1.070 123 A CA -1.074 51.071 52.037 0.181 0.000 0.770 123 A CB -0.405 18.723 19.000 0.214 0.000 1.008 123 A HN 0.675 nan 8.150 nan 0.000 0.497 124 P HA 0.067 nan 4.420 nan 0.000 0.268 124 P C 0.455 177.720 177.300 -0.059 0.000 1.208 124 P CA -0.096 62.858 63.100 -0.244 0.000 0.777 124 P CB 0.493 31.621 31.700 -0.953 0.000 0.875 125 K N 2.011 122.428 120.400 0.028 0.000 2.074 125 K HA -0.212 4.101 4.320 -0.011 0.000 0.209 125 K C 1.840 178.468 176.600 0.046 0.000 1.048 125 K CA 2.038 58.380 56.287 0.093 0.000 0.926 125 K CB -0.628 31.915 32.500 0.072 0.000 0.713 125 K HN 0.466 nan 8.250 nan 0.000 0.444 126 A N 0.234 123.030 122.820 -0.041 0.000 2.121 126 A HA -0.127 4.186 4.320 -0.011 0.000 0.218 126 A C 0.900 178.677 177.584 0.322 0.000 1.154 126 A CA 0.873 52.956 52.037 0.076 0.000 0.679 126 A CB -0.384 18.637 19.000 0.035 0.000 0.795 126 A HN 0.401 nan 8.150 nan 0.000 0.458 127 W N -1.477 119.838 121.300 0.025 0.000 3.127 127 W HA 0.535 5.188 4.660 -0.011 0.000 0.344 127 W C 1.965 178.502 176.519 0.029 0.000 1.151 127 W CA -0.836 56.518 57.345 0.015 0.000 1.765 127 W CB -1.082 28.380 29.460 0.004 0.000 1.085 127 W HN 0.357 nan 8.180 nan 0.000 0.596 128 A N 1.314 124.272 122.820 0.231 0.000 1.917 128 A HA -0.224 4.089 4.320 -0.011 0.000 0.219 128 A C 1.452 179.107 177.584 0.119 0.000 1.182 128 A CA 1.664 53.792 52.037 0.152 0.000 0.633 128 A CB -0.858 18.208 19.000 0.111 0.000 0.819 128 A HN 0.405 nan 8.150 nan 0.000 0.448 129 N N -0.518 118.248 118.700 0.110 0.000 2.376 129 N HA 0.384 5.117 4.740 -0.011 0.000 0.249 129 N C -1.061 174.488 175.510 0.065 0.000 1.140 129 N CA -0.269 52.827 53.050 0.076 0.000 0.870 129 N CB 0.322 38.846 38.487 0.060 0.000 1.124 129 N HN 0.345 nan 8.380 nan 0.000 0.505 130 L N 1.097 122.364 121.223 0.073 0.000 2.325 130 L HA 0.362 4.696 4.340 -0.011 0.000 0.278 130 L C 0.301 177.186 176.870 0.025 0.000 1.023 130 L CA -1.245 53.611 54.840 0.027 0.000 0.811 130 L CB 1.000 43.048 42.059 -0.018 0.000 1.249 130 L HN 0.271 nan 8.230 nan 0.000 0.431 131 N N 1.009 119.714 118.700 0.009 0.000 2.399 131 N HA -0.059 4.675 4.740 -0.011 0.000 0.250 131 N C 0.758 176.289 175.510 0.035 0.000 1.272 131 N CA -0.309 52.765 53.050 0.040 0.000 0.928 131 N CB 0.915 39.420 38.487 0.030 0.000 1.158 131 N HN 0.586 nan 8.380 nan 0.000 0.463 132 F N 1.037 120.959 119.950 -0.047 0.000 2.087 132 F HA -0.232 4.288 4.527 -0.011 0.000 0.299 132 F C 1.843 177.586 175.800 -0.095 0.000 1.100 132 F CA 2.003 59.963 58.000 -0.067 0.000 1.226 132 F CB -0.204 38.763 39.000 -0.056 0.000 0.983 132 F HN 0.603 nan 8.300 nan 0.000 0.479 133 E N 0.209 120.324 120.200 -0.142 0.000 2.085 133 E HA -0.211 4.132 4.350 -0.011 0.000 0.194 133 E C 1.918 178.341 176.600 -0.295 0.000 0.994 133 E CA 1.701 57.960 56.400 -0.235 0.000 0.801 133 E CB -0.490 29.165 29.700 -0.074 0.000 0.743 133 E HN 0.444 nan 8.360 nan 0.000 0.453 134 D N -0.097 120.168 120.400 -0.225 0.000 2.224 134 D HA -0.106 4.528 4.640 -0.011 0.000 0.205 134 D C 1.695 177.771 176.300 -0.373 0.000 0.965 134 D CA 0.709 54.569 54.000 -0.233 0.000 0.852 134 D CB -0.045 40.668 40.800 -0.146 0.000 0.947 134 D HN 0.125 nan 8.370 nan 0.000 0.494 135 K N 1.257 121.396 120.400 -0.435 0.000 2.103 135 K HA -0.112 4.202 4.320 -0.011 0.000 0.204 135 K C 1.970 178.112 176.600 -0.764 0.000 1.052 135 K CA 0.752 56.666 56.287 -0.621 0.000 0.945 135 K CB 0.181 32.453 32.500 -0.381 0.000 0.722 135 K HN -0.111 nan 8.250 nan 0.000 0.443 136 K N 0.169 120.139 120.400 -0.715 0.000 2.026 136 K HA -0.114 4.200 4.320 -0.011 0.000 0.208 136 K C 1.812 178.166 176.600 -0.410 0.000 1.048 136 K CA 1.871 57.783 56.287 -0.625 0.000 0.929 136 K CB -0.105 31.976 32.500 -0.699 0.000 0.713 136 K HN 0.142 nan 8.250 nan 0.000 0.439 137 T N 0.857 115.202 114.554 -0.347 0.000 2.746 137 T HA -0.128 4.216 4.350 -0.011 0.000 0.267 137 T C 1.838 176.431 174.700 -0.179 0.000 1.039 137 T CA 1.370 63.362 62.100 -0.180 0.000 1.142 137 T CB -0.235 68.538 68.868 -0.158 0.000 0.866 137 T HN 0.399 nan 8.240 nan 0.000 0.444 138 A N 1.078 123.643 122.820 -0.425 0.000 1.902 138 A HA 0.034 4.347 4.320 -0.011 0.000 0.217 138 A C 2.287 179.577 177.584 -0.489 0.000 1.181 138 A CA 1.247 52.968 52.037 -0.527 0.000 0.623 138 A CB -0.859 17.493 19.000 -1.079 0.000 0.818 138 A HN 0.494 nan 8.150 nan 0.000 0.443 139 L N -1.683 119.081 121.223 -0.765 0.000 2.017 139 L HA -0.190 4.144 4.340 -0.011 0.000 0.208 139 L C 2.515 179.332 176.870 -0.089 0.000 1.073 139 L CA 2.338 56.946 54.840 -0.387 0.000 0.745 139 L CB -0.472 41.273 42.059 -0.524 0.000 0.894 139 L HN 0.575 nan 8.230 nan 0.000 0.432 140 Y N 0.511 120.688 120.300 -0.204 0.000 2.097 140 Y HA -0.375 4.168 4.550 -0.011 0.000 0.282 140 Y C 2.689 178.560 175.900 -0.049 0.000 1.152 140 Y CA 2.282 60.314 58.100 -0.114 0.000 1.136 140 Y CB -0.605 37.779 38.460 -0.127 0.000 0.975 140 Y HN 0.316 nan 8.280 nan 0.000 0.498 141 Q N -0.420 119.218 119.800 -0.271 0.000 2.061 141 Q HA -0.264 4.070 4.340 -0.011 0.000 0.204 141 Q C 2.191 178.111 176.000 -0.133 0.000 0.984 141 Q CA 2.329 57.978 55.803 -0.256 0.000 0.846 141 Q CB -1.167 27.563 28.738 -0.013 0.000 0.902 141 Q HN 0.720 nan 8.270 nan 0.000 0.421 142 Y N 0.331 120.591 120.300 -0.067 0.000 2.128 142 Y HA -0.215 4.329 4.550 -0.011 0.000 0.284 142 Y C 2.101 177.950 175.900 -0.084 0.000 1.154 142 Y CA 2.281 60.411 58.100 0.049 0.000 1.149 142 Y CB -0.680 37.967 38.460 0.313 0.000 0.976 142 Y HN 0.164 nan 8.280 nan 0.000 0.505 143 T N 0.306 114.689 114.554 -0.285 0.000 2.708 143 T HA -0.213 4.130 4.350 -0.011 0.000 0.266 143 T C 1.801 176.255 174.700 -0.411 0.000 1.037 143 T CA 1.854 63.606 62.100 -0.580 0.000 1.146 143 T CB -0.329 68.318 68.868 -0.368 0.000 0.865 143 T HN 0.104 nan 8.240 nan 0.000 0.435 144 K N 1.112 121.267 120.400 -0.409 0.000 2.009 144 K HA -0.115 4.199 4.320 -0.011 0.000 0.210 144 K C 2.457 178.928 176.600 -0.215 0.000 1.049 144 K CA 1.418 57.499 56.287 -0.343 0.000 0.929 144 K CB -0.346 31.817 32.500 -0.562 0.000 0.714 144 K HN 0.146 nan 8.250 nan 0.000 0.440 145 Q N 0.052 119.729 119.800 -0.205 0.000 2.079 145 Q HA -0.039 4.295 4.340 -0.011 0.000 0.200 145 Q C 2.338 178.265 176.000 -0.121 0.000 0.974 145 Q CA 1.625 57.355 55.803 -0.123 0.000 0.840 145 Q CB -0.377 28.320 28.738 -0.068 0.000 0.898 145 Q HN 0.300 nan 8.270 nan 0.000 0.430 146 S N 1.049 116.623 115.700 -0.209 0.000 2.359 146 S HA -0.122 4.341 4.470 -0.011 0.000 0.224 146 S C 1.943 176.532 174.600 -0.018 0.000 1.035 146 S CA 0.849 58.967 58.200 -0.135 0.000 1.018 146 S CB -0.193 62.896 63.200 -0.184 0.000 0.876 146 S HN 0.158 nan 8.310 nan 0.000 0.448 147 L N 1.802 123.025 121.223 -0.001 0.000 2.017 147 L HA -0.031 4.302 4.340 -0.011 0.000 0.208 147 L C 2.318 179.184 176.870 -0.007 0.000 1.073 147 L CA 1.686 56.545 54.840 0.031 0.000 0.745 147 L CB -0.959 41.119 42.059 0.032 0.000 0.894 147 L HN 0.253 nan 8.230 nan 0.000 0.432 148 K N -0.686 119.696 120.400 -0.031 0.000 2.032 148 K HA -0.192 4.122 4.320 -0.011 0.000 0.209 148 K C 2.069 178.654 176.600 -0.025 0.000 1.048 148 K CA 1.444 57.715 56.287 -0.027 0.000 0.927 148 K CB -0.105 32.375 32.500 -0.034 0.000 0.712 148 K HN 0.274 nan 8.250 nan 0.000 0.441 149 A N 1.069 123.871 122.820 -0.030 0.000 1.908 149 A HA -0.206 4.107 4.320 -0.011 0.000 0.218 149 A C 2.143 179.709 177.584 -0.031 0.000 1.181 149 A CA 1.929 53.949 52.037 -0.028 0.000 0.627 149 A CB -0.511 18.473 19.000 -0.028 0.000 0.818 149 A HN 0.372 nan 8.150 nan 0.000 0.445 150 M N -0.839 118.742 119.600 -0.030 0.000 2.159 150 M HA -0.141 4.332 4.480 -0.011 0.000 0.263 150 M C 2.075 178.353 176.300 -0.036 0.000 1.063 150 M CA 1.338 56.615 55.300 -0.039 0.000 1.110 150 M CB -0.257 32.322 32.600 -0.036 0.000 1.374 150 M HN 0.238 nan 8.290 nan 0.000 0.411 151 K N 0.370 120.754 120.400 -0.025 0.000 2.057 151 K HA -0.038 4.275 4.320 -0.011 0.000 0.206 151 K C 2.059 178.643 176.600 -0.028 0.000 1.050 151 K CA 1.564 57.837 56.287 -0.024 0.000 0.935 151 K CB -0.631 31.860 32.500 -0.015 0.000 0.715 151 K HN 0.310 nan 8.250 nan 0.000 0.439 152 A N 1.488 124.292 122.820 -0.027 0.000 2.024 152 A HA -0.100 4.214 4.320 -0.011 0.000 0.220 152 A C 2.221 179.785 177.584 -0.033 0.000 1.164 152 A CA 1.907 53.928 52.037 -0.027 0.000 0.643 152 A CB -0.436 18.550 19.000 -0.024 0.000 0.806 152 A HN 0.316 nan 8.150 nan 0.000 0.451 153 A N -1.936 120.860 122.820 -0.040 0.000 2.238 153 A HA 0.408 4.721 4.320 -0.011 0.000 0.208 153 A C 1.800 179.352 177.584 -0.054 0.000 1.177 153 A CA 1.180 53.188 52.037 -0.049 0.000 0.804 153 A CB -0.895 18.071 19.000 -0.058 0.000 0.823 153 A HN 1.881 nan 8.150 nan 0.000 0.482 154 G N -0.786 107.985 108.800 -0.048 0.000 2.143 154 G HA2 -0.226 3.728 3.960 -0.011 0.000 0.249 154 G HA3 -0.226 3.728 3.960 -0.011 0.000 0.249 154 G C 0.125 174.989 174.900 -0.060 0.000 0.981 154 G CA 0.200 45.270 45.100 -0.050 0.000 0.665 154 G HN 0.479 nan 8.290 nan 0.000 0.528 155 I N 1.124 121.655 120.570 -0.064 0.000 2.588 155 I HA 0.181 4.344 4.170 -0.011 0.000 0.283 155 I C 0.417 176.495 176.117 -0.066 0.000 1.119 155 I CA -0.197 61.058 61.300 -0.076 0.000 1.419 155 I CB 0.778 38.731 38.000 -0.079 0.000 1.394 155 I HN 0.088 nan 8.210 nan 0.000 0.562 156 D N 8.057 128.409 120.400 -0.080 0.000 2.422 156 D HA 0.264 4.898 4.640 -0.011 0.000 0.227 156 D C -0.304 175.947 176.300 -0.082 0.000 1.190 156 D CA -0.225 53.727 54.000 -0.079 0.000 0.905 156 D CB 0.214 40.955 40.800 -0.099 0.000 1.034 156 D HN 0.244 nan 8.370 nan 0.000 0.507 157 I N 3.191 123.734 120.570 -0.044 0.000 2.322 157 I HA 0.287 4.450 4.170 -0.011 0.000 0.292 157 I C 1.592 177.718 176.117 0.016 0.000 1.060 157 I CA -0.475 60.817 61.300 -0.013 0.000 1.309 157 I CB 1.698 39.705 38.000 0.013 0.000 1.415 157 I HN 0.502 nan 8.210 nan 0.000 0.492 158 G N 6.325 115.150 108.800 0.041 0.000 2.719 158 G HA2 0.243 4.196 3.960 -0.011 0.000 0.211 158 G HA3 0.243 4.196 3.960 -0.011 0.000 0.211 158 G C 0.284 175.329 174.900 0.242 0.000 1.140 158 G CA 0.075 45.255 45.100 0.134 0.000 0.790 158 G HN 0.517 nan 8.290 nan 0.000 0.529 159 M N 0.119 119.864 119.600 0.241 0.000 2.534 159 M HA 0.542 5.016 4.480 -0.011 0.000 0.280 159 M C -2.231 174.136 176.300 0.112 0.000 1.217 159 M CA -0.521 54.882 55.300 0.172 0.000 0.893 159 M CB 2.595 35.291 32.600 0.160 0.000 1.730 159 M HN -0.192 nan 8.290 nan 0.000 0.483 160 V N 2.486 122.460 119.914 0.100 0.000 2.709 160 V HA 0.436 4.549 4.120 -0.011 0.000 0.308 160 V C -1.008 175.150 176.094 0.106 0.000 1.062 160 V CA -0.604 61.768 62.300 0.120 0.000 0.901 160 V CB 2.059 34.014 31.823 0.221 0.000 1.003 160 V HN 0.837 nan 8.190 nan 0.000 0.425 161 Q N 2.339 122.188 119.800 0.081 0.000 2.314 161 Q HA 0.531 4.865 4.340 -0.011 0.000 0.259 161 Q C -1.113 175.010 176.000 0.204 0.000 0.951 161 Q CA -0.461 55.379 55.803 0.060 0.000 0.909 161 Q CB 1.927 30.639 28.738 -0.044 0.000 1.236 161 Q HN 0.642 nan 8.270 nan 0.000 0.444 162 V N 4.181 124.238 119.914 0.238 0.000 2.221 162 V HA 0.538 4.651 4.120 -0.011 0.000 0.258 162 V C 0.434 176.818 176.094 0.483 0.000 1.179 162 V CA 0.397 62.974 62.300 0.462 0.000 1.022 162 V CB -0.259 31.830 31.823 0.444 0.000 1.228 162 V HN 0.971 nan 8.190 nan 0.000 0.487 163 G N 3.875 112.920 108.800 0.409 0.000 2.619 163 G HA2 -0.111 3.842 3.960 -0.011 0.000 0.686 163 G HA3 -0.111 3.842 3.960 -0.011 0.000 0.686 163 G C -0.935 174.008 174.900 0.071 0.000 1.256 163 G CA -0.502 44.790 45.100 0.320 0.000 0.826 163 G HN 0.814 nan 8.290 nan 0.000 0.619 164 N N 0.278 118.938 118.700 -0.066 0.000 2.461 164 N HA 0.503 5.237 4.740 -0.011 0.000 0.284 164 N C 0.211 175.520 175.510 -0.335 0.000 1.049 164 N CA -0.062 52.867 53.050 -0.200 0.000 0.889 164 N CB 0.956 39.114 38.487 -0.548 0.000 1.365 164 N HN 0.828 nan 8.380 nan 0.000 0.499 165 E N 1.124 120.914 120.200 -0.683 0.000 2.228 165 E HA -0.192 4.152 4.350 -0.011 0.000 0.213 165 E C -0.670 175.812 176.600 -0.198 0.000 1.282 165 E CA 0.931 56.987 56.400 -0.573 0.000 0.707 165 E CB -1.554 27.897 29.700 -0.414 0.000 1.150 165 E HN 0.727 nan 8.360 nan 0.000 0.362 166 T N -2.137 112.309 114.554 -0.179 0.000 4.099 166 T HA 0.164 4.508 4.350 -0.011 0.000 0.223 166 T C 0.815 175.731 174.700 0.359 0.000 0.968 166 T CA -0.377 61.764 62.100 0.068 0.000 0.966 166 T CB 0.075 69.040 68.868 0.161 0.000 1.328 166 T HN 0.076 nan 8.240 nan 0.000 0.783 167 N N 1.862 120.767 118.700 0.343 0.000 2.244 167 N HA 0.071 4.805 4.740 -0.011 0.000 0.183 167 N C 1.721 177.498 175.510 0.445 0.000 1.016 167 N CA 1.333 54.672 53.050 0.481 0.000 0.866 167 N CB -0.114 38.557 38.487 0.307 0.000 0.980 167 N HN 0.730 nan 8.380 nan 0.000 0.430 168 G N -2.266 106.668 108.800 0.223 0.000 4.008 168 G HA2 0.534 4.487 3.960 -0.011 0.000 0.278 168 G HA3 0.534 4.487 3.960 -0.011 0.000 0.278 168 G C 0.097 174.976 174.900 -0.035 0.000 1.021 168 G CA 0.234 45.421 45.100 0.146 0.000 0.833 168 G HN 0.486 nan 8.290 nan 0.000 0.454 169 G N -0.589 108.150 108.800 -0.101 0.000 2.356 169 G HA2 0.575 4.528 3.960 -0.011 0.000 0.294 169 G HA3 0.575 4.528 3.960 -0.011 0.000 0.294 169 G C -2.601 172.224 174.900 -0.126 0.000 1.423 169 G CA -0.642 44.371 45.100 -0.146 0.000 0.806 169 G HN 0.903 nan 8.290 nan 0.000 0.527 170 L N -0.439 120.717 121.223 -0.113 0.000 2.676 170 L HA 0.684 5.017 4.340 -0.011 0.000 0.262 170 L C 0.585 177.473 176.870 0.030 0.000 0.932 170 L CA 1.022 55.829 54.840 -0.055 0.000 0.932 170 L CB 1.363 43.278 42.059 -0.240 0.000 1.355 170 L HN 2.754 nan 8.230 nan 0.000 0.421 171 A N 3.703 126.611 122.820 0.146 0.000 2.704 171 A HA 0.223 4.537 4.320 -0.011 0.000 0.299 171 A C 1.718 179.409 177.584 0.178 0.000 1.507 171 A CA 1.783 53.955 52.037 0.224 0.000 0.776 171 A CB -2.168 17.023 19.000 0.319 0.000 1.027 171 A HN 2.727 nan 8.150 nan 0.000 0.475 172 G N -2.354 106.515 108.800 0.116 0.000 2.176 172 G HA2 -0.163 3.790 3.960 -0.011 0.000 0.253 172 G HA3 -0.163 3.790 3.960 -0.011 0.000 0.253 172 G C -0.078 174.856 174.900 0.056 0.000 0.979 172 G CA 1.076 46.228 45.100 0.086 0.000 0.641 172 G HN 1.313 nan 8.290 nan 0.000 0.530 173 E N 0.056 120.277 120.200 0.036 0.000 2.204 173 E HA 0.684 5.028 4.350 -0.011 0.000 0.276 173 E C 1.223 177.772 176.600 -0.084 0.000 0.974 173 E CA 0.252 56.646 56.400 -0.011 0.000 0.815 173 E CB 1.320 31.029 29.700 0.015 0.000 1.119 173 E HN 0.370 nan 8.360 nan 0.000 0.393 174 T N -1.008 113.494 114.554 -0.088 0.000 3.004 174 T HA 0.147 4.490 4.350 -0.011 0.000 0.266 174 T C 0.157 174.794 174.700 -0.106 0.000 0.986 174 T CA -0.413 61.624 62.100 -0.106 0.000 0.902 174 T CB 0.023 68.873 68.868 -0.030 0.000 1.118 174 T HN 0.297 nan 8.240 nan 0.000 0.522 175 D N 0.206 120.555 120.400 -0.086 0.000 2.317 175 D HA 0.216 4.850 4.640 -0.011 0.000 0.252 175 D C 0.301 176.600 176.300 -0.002 0.000 1.174 175 D CA -0.684 53.320 54.000 0.006 0.000 0.866 175 D CB 0.545 41.327 40.800 -0.031 0.000 1.127 175 D HN 0.246 nan 8.370 nan 0.000 0.467 176 W N 3.239 124.625 121.300 0.143 0.000 2.364 176 W HA -0.111 4.543 4.660 -0.010 0.000 0.281 176 W C 2.283 178.967 176.519 0.275 0.000 1.219 176 W CA 1.032 58.499 57.345 0.202 0.000 1.220 176 W CB -0.252 29.351 29.460 0.237 0.000 1.127 176 W HN 0.655 nan 8.180 nan 0.000 0.556 177 A N 0.113 123.173 122.820 0.400 0.000 1.898 177 A HA -0.173 4.140 4.320 -0.011 0.000 0.216 177 A C 1.948 179.539 177.584 0.012 0.000 1.181 177 A CA 1.569 53.691 52.037 0.141 0.000 0.620 177 A CB -0.477 18.485 19.000 -0.063 0.000 0.819 177 A HN 0.275 nan 8.150 nan 0.000 0.442 178 K N -1.107 119.220 120.400 -0.122 0.000 2.167 178 K HA 0.078 4.391 4.320 -0.011 0.000 0.203 178 K C 2.036 178.618 176.600 -0.029 0.000 1.052 178 K CA 1.160 57.267 56.287 -0.300 0.000 0.956 178 K CB -0.204 31.871 32.500 -0.708 0.000 0.735 178 K HN 0.469 nan 8.250 nan 0.000 0.451 179 M N 0.397 119.919 119.600 -0.131 0.000 2.117 179 M HA -0.166 4.308 4.480 -0.011 0.000 0.262 179 M C 2.164 178.267 176.300 -0.329 0.000 1.065 179 M CA 1.505 56.582 55.300 -0.372 0.000 1.114 179 M CB -0.116 32.111 32.600 -0.623 0.000 1.361 179 M HN -0.001 nan 8.290 nan 0.000 0.408 180 S N 0.098 115.870 115.700 0.119 0.000 2.382 180 S HA -0.175 4.288 4.470 -0.011 0.000 0.228 180 S C 1.807 176.566 174.600 0.264 0.000 1.027 180 S CA 1.148 59.577 58.200 0.382 0.000 0.991 180 S CB -0.334 63.180 63.200 0.523 0.000 0.823 180 S HN 0.517 nan 8.310 nan 0.000 0.469 181 Q N 0.406 120.323 119.800 0.195 0.000 2.167 181 Q HA 0.020 4.354 4.340 -0.011 0.000 0.202 181 Q C 2.109 178.174 176.000 0.108 0.000 0.970 181 Q CA 0.897 56.813 55.803 0.188 0.000 0.855 181 Q CB -0.306 28.610 28.738 0.298 0.000 0.911 181 Q HN 0.494 nan 8.270 nan 0.000 0.438 182 L N -0.706 120.541 121.223 0.041 0.000 2.072 182 L HA -0.131 4.203 4.340 -0.011 0.000 0.205 182 L C 2.083 178.933 176.870 -0.034 0.000 1.079 182 L CA 0.729 55.503 54.840 -0.110 0.000 0.752 182 L CB -0.376 41.555 42.059 -0.214 0.000 0.906 182 L HN 0.152 nan 8.230 nan 0.000 0.436 183 F N 0.698 120.680 119.950 0.053 0.000 2.095 183 F HA -0.233 4.289 4.527 -0.009 0.000 0.298 183 F C 2.548 178.402 175.800 0.091 0.000 1.104 183 F CA 1.184 59.229 58.000 0.076 0.000 1.232 183 F CB -0.952 38.106 39.000 0.095 0.000 0.987 183 F HN 0.149 nan 8.300 nan 0.000 0.475 184 N N 0.122 119.000 118.700 0.296 0.000 2.166 184 N HA -0.121 4.613 4.740 -0.011 0.000 0.186 184 N C 2.039 177.634 175.510 0.141 0.000 1.019 184 N CA 1.277 54.450 53.050 0.206 0.000 0.856 184 N CB -0.600 37.993 38.487 0.176 0.000 0.993 184 N HN 0.260 nan 8.380 nan 0.000 0.426 185 A N 0.730 123.602 122.820 0.086 0.000 1.883 185 A HA -0.051 4.263 4.320 -0.011 0.000 0.217 185 A C 2.390 180.063 177.584 0.147 0.000 1.186 185 A CA 2.063 54.137 52.037 0.063 0.000 0.624 185 A CB -1.269 17.706 19.000 -0.043 0.000 0.822 185 A HN 0.357 nan 8.150 nan 0.000 0.444 186 G N -1.009 107.848 108.800 0.095 0.000 2.421 186 G HA2 -0.219 3.734 3.960 -0.011 0.000 0.216 186 G HA3 -0.219 3.734 3.960 -0.011 0.000 0.216 186 G C 1.946 176.954 174.900 0.180 0.000 1.171 186 G CA 1.574 46.752 45.100 0.131 0.000 0.775 186 G HN 0.587 nan 8.290 nan 0.000 0.543 187 S N 0.026 115.847 115.700 0.203 0.000 2.374 187 S HA -0.246 4.217 4.470 -0.011 0.000 0.227 187 S C 2.386 177.087 174.600 0.169 0.000 1.037 187 S CA 2.221 60.535 58.200 0.191 0.000 1.024 187 S CB -0.384 62.937 63.200 0.202 0.000 0.861 187 S HN 0.441 nan 8.310 nan 0.000 0.456 188 Q N 1.448 121.354 119.800 0.177 0.000 2.029 188 Q HA -0.099 4.235 4.340 -0.011 0.000 0.209 188 Q C 2.144 178.286 176.000 0.236 0.000 0.999 188 Q CA 2.600 58.513 55.803 0.184 0.000 0.857 188 Q CB -1.154 27.684 28.738 0.167 0.000 0.926 188 Q HN 0.582 nan 8.270 nan 0.000 0.415 189 A N -0.553 122.434 122.820 0.278 0.000 1.908 189 A HA -0.173 4.141 4.320 -0.011 0.000 0.218 189 A C 2.317 179.944 177.584 0.071 0.000 1.181 189 A CA 1.894 53.998 52.037 0.111 0.000 0.627 189 A CB -0.942 17.970 19.000 -0.146 0.000 0.818 189 A HN 0.311 nan 8.150 nan 0.000 0.445 190 V N -0.393 119.578 119.914 0.094 0.000 2.295 190 V HA -0.239 3.875 4.120 -0.011 0.000 0.246 190 V C 2.670 178.818 176.094 0.091 0.000 1.049 190 V CA 2.255 64.614 62.300 0.097 0.000 1.024 190 V CB -0.830 31.069 31.823 0.128 0.000 0.648 190 V HN 0.438 nan 8.190 nan 0.000 0.447 191 R N 0.502 121.063 120.500 0.102 0.000 2.091 191 R HA -0.149 4.185 4.340 -0.011 0.000 0.238 191 R C 2.199 178.546 176.300 0.078 0.000 1.136 191 R CA 1.597 57.751 56.100 0.089 0.000 0.959 191 R CB -0.664 29.692 30.300 0.093 0.000 0.856 191 R HN 0.644 nan 8.270 nan 0.000 0.437 192 E N -1.273 118.983 120.200 0.092 0.000 2.268 192 E HA -0.089 4.254 4.350 -0.011 0.000 0.195 192 E C 1.451 178.086 176.600 0.058 0.000 0.995 192 E CA 1.386 57.836 56.400 0.083 0.000 0.836 192 E CB 0.123 29.898 29.700 0.124 0.000 0.763 192 E HN 0.334 nan 8.360 nan 0.000 0.491 193 T N -0.068 114.517 114.554 0.051 0.000 2.852 193 T HA -0.061 4.283 4.350 -0.011 0.000 0.256 193 T C 0.472 175.192 174.700 0.034 0.000 1.038 193 T CA 0.920 63.040 62.100 0.034 0.000 1.141 193 T CB 0.191 69.077 68.868 0.030 0.000 0.869 193 T HN 0.025 nan 8.240 nan 0.000 0.439 194 D N -0.195 120.231 120.400 0.043 0.000 2.688 194 D HA 0.130 4.764 4.640 -0.011 0.000 0.210 194 D C 0.674 177.002 176.300 0.047 0.000 1.333 194 D CA -0.128 53.895 54.000 0.039 0.000 0.920 194 D CB 1.245 42.065 40.800 0.035 0.000 1.554 194 D HN 0.099 nan 8.370 nan 0.000 0.579 195 S N 2.767 118.493 115.700 0.043 0.000 2.507 195 S HA -0.086 4.378 4.470 -0.011 0.000 0.235 195 S C 1.072 175.700 174.600 0.046 0.000 0.988 195 S CA 0.517 58.744 58.200 0.046 0.000 0.944 195 S CB -0.023 63.200 63.200 0.039 0.000 0.762 195 S HN 0.450 nan 8.310 nan 0.000 0.526 196 N N 1.092 119.818 118.700 0.043 0.000 2.424 196 N HA 0.261 4.994 4.740 -0.011 0.000 0.178 196 N C 0.234 175.778 175.510 0.058 0.000 1.060 196 N CA 0.186 53.263 53.050 0.044 0.000 0.901 196 N CB -0.032 38.476 38.487 0.035 0.000 0.979 196 N HN 0.489 nan 8.380 nan 0.000 0.451 197 I N 2.071 122.680 120.570 0.064 0.000 2.556 197 I HA 0.004 4.168 4.170 -0.011 0.000 0.284 197 I C 0.423 176.594 176.117 0.089 0.000 1.114 197 I CA -0.148 61.201 61.300 0.082 0.000 1.418 197 I CB 0.638 38.688 38.000 0.085 0.000 1.394 197 I HN -0.177 nan 8.210 nan 0.000 0.552 198 L N 6.945 128.227 121.223 0.099 0.000 2.380 198 L HA 0.261 4.594 4.340 -0.011 0.000 0.273 198 L C -0.243 176.687 176.870 0.100 0.000 1.138 198 L CA -0.469 54.425 54.840 0.090 0.000 0.832 198 L CB 1.077 43.186 42.059 0.083 0.000 1.124 198 L HN 0.313 nan 8.230 nan 0.000 0.454 199 V N 3.144 123.123 119.914 0.108 0.000 2.370 199 V HA 0.602 4.715 4.120 -0.011 0.000 0.279 199 V C 0.315 176.497 176.094 0.147 0.000 1.029 199 V CA -0.413 61.969 62.300 0.137 0.000 0.870 199 V CB 1.245 33.168 31.823 0.166 0.000 0.984 199 V HN 0.864 nan 8.190 nan 0.000 0.451 200 A N 6.184 129.067 122.820 0.106 0.000 2.355 200 A HA 0.915 5.229 4.320 -0.011 0.000 0.324 200 A C -0.937 176.631 177.584 -0.027 0.000 1.117 200 A CA -0.633 51.445 52.037 0.068 0.000 0.785 200 A CB 1.181 20.172 19.000 -0.015 0.000 1.254 200 A HN 0.762 nan 8.150 nan 0.000 0.453 201 L N 1.921 123.060 121.223 -0.141 0.000 2.334 201 L HA 0.460 4.794 4.340 -0.011 0.000 0.276 201 L C -0.201 176.320 176.870 -0.582 0.000 1.014 201 L CA -0.464 54.088 54.840 -0.479 0.000 0.815 201 L CB 1.871 43.480 42.059 -0.751 0.000 1.268 201 L HN 0.916 nan 8.230 nan 0.000 0.428 202 H N 2.966 121.485 119.070 -0.919 0.000 2.589 202 H HA 0.537 5.086 4.556 -0.011 0.000 0.335 202 H C -1.556 173.128 175.328 -1.073 0.000 1.019 202 H CA -0.580 55.003 56.048 -0.774 0.000 1.213 202 H CB 1.226 30.749 29.762 -0.398 0.000 1.472 202 H HN 0.359 nan 8.280 nan 0.000 0.508 203 F N 1.556 121.379 119.950 -0.211 0.000 2.654 203 F HA 0.484 5.004 4.527 -0.011 0.000 0.334 203 F C 0.538 176.331 175.800 -0.012 0.000 1.078 203 F CA -0.643 57.234 58.000 -0.206 0.000 0.986 203 F CB 2.223 41.044 39.000 -0.299 0.000 1.362 203 F HN 0.394 nan 8.300 nan 0.000 0.498 204 T N -1.067 113.679 114.554 0.321 0.000 2.696 204 T HA 0.400 4.744 4.350 -0.011 0.000 0.291 204 T C -1.488 173.347 174.700 0.224 0.000 1.095 204 T CA -0.804 61.442 62.100 0.244 0.000 1.026 204 T CB 0.898 69.812 68.868 0.077 0.000 1.390 204 T HN 0.654 nan 8.240 nan 0.000 0.513 205 N N 1.207 119.811 118.700 -0.160 0.000 2.726 205 N HA -0.109 4.625 4.740 -0.011 0.000 0.253 205 N C -2.289 173.125 175.510 -0.160 0.000 1.059 205 N CA 0.648 53.630 53.050 -0.113 0.000 0.701 205 N CB -0.285 38.240 38.487 0.063 0.000 0.899 205 N HN 0.426 nan 8.380 nan 0.000 0.548 206 P HA -0.171 nan 4.420 nan 0.000 0.222 206 P C 0.664 177.757 177.300 -0.344 0.000 1.147 206 P CA 1.398 64.072 63.100 -0.711 0.000 0.790 206 P CB 0.205 31.755 31.700 -0.250 0.000 0.780 207 E N -0.401 119.751 120.200 -0.081 0.000 2.418 207 E HA -0.020 4.323 4.350 -0.011 0.000 0.197 207 E C 0.470 177.059 176.600 -0.018 0.000 1.026 207 E CA 0.445 56.849 56.400 0.007 0.000 0.862 207 E CB -1.742 28.030 29.700 0.121 0.000 0.799 207 E HN 0.077 nan 8.360 nan 0.000 0.518 208 T N 1.408 115.933 114.554 -0.049 0.000 2.853 208 T HA 0.073 4.416 4.350 -0.011 0.000 0.298 208 T C 0.076 174.752 174.700 -0.040 0.000 0.978 208 T CA -0.122 61.962 62.100 -0.026 0.000 1.152 208 T CB 0.843 69.704 68.868 -0.011 0.000 0.914 208 T HN 0.166 nan 8.240 nan 0.000 0.539 209 S N 3.005 118.694 115.700 -0.018 0.000 2.555 209 S HA 0.314 4.778 4.470 -0.011 0.000 0.293 209 S C 1.662 176.260 174.600 -0.004 0.000 1.248 209 S CA 0.615 58.808 58.200 -0.012 0.000 1.096 209 S CB -0.864 62.333 63.200 -0.005 0.000 0.881 209 S HN 1.162 nan 8.310 nan 0.000 0.498 210 G N 4.940 113.746 108.800 0.010 0.000 2.212 210 G HA2 -0.385 3.568 3.960 -0.011 0.000 0.266 210 G HA3 -0.385 3.568 3.960 -0.011 0.000 0.266 210 G C 0.951 175.909 174.900 0.097 0.000 0.978 210 G CA 0.809 45.938 45.100 0.049 0.000 0.632 210 G HN 0.776 nan 8.290 nan 0.000 0.537 211 R N -0.594 119.950 120.500 0.074 0.000 2.132 211 R HA -0.172 4.161 4.340 -0.011 0.000 0.233 211 R C 2.219 178.715 176.300 0.326 0.000 1.125 211 R CA 2.411 58.605 56.100 0.156 0.000 0.914 211 R CB -0.555 29.820 30.300 0.126 0.000 0.845 211 R HN 0.387 nan 8.270 nan 0.000 0.431 212 Y N 0.337 120.694 120.300 0.095 0.000 2.193 212 Y HA -0.162 4.380 4.550 -0.012 0.000 0.285 212 Y C 2.442 178.316 175.900 -0.043 0.000 1.166 212 Y CA 0.786 58.932 58.100 0.076 0.000 1.181 212 Y CB -1.100 37.388 38.460 0.045 0.000 0.976 212 Y HN 0.366 nan 8.280 nan 0.000 0.520 213 A N -1.061 121.857 122.820 0.163 0.000 1.902 213 A HA -0.235 4.079 4.320 -0.011 0.000 0.217 213 A C 2.205 179.823 177.584 0.056 0.000 1.181 213 A CA 1.432 53.522 52.037 0.088 0.000 0.623 213 A CB -1.396 17.660 19.000 0.092 0.000 0.818 213 A HN 0.636 nan 8.150 nan 0.000 0.443 214 W N 0.594 121.844 121.300 -0.083 0.000 2.381 214 W HA -0.118 4.536 4.660 -0.009 0.000 0.301 214 W C 1.783 178.120 176.519 -0.305 0.000 1.205 214 W CA 1.844 59.088 57.345 -0.169 0.000 1.285 214 W CB -0.144 29.211 29.460 -0.175 0.000 1.133 214 W HN 0.288 nan 8.180 nan 0.000 0.521 215 I N 0.591 121.116 120.570 -0.075 0.000 2.179 215 I HA -0.300 3.863 4.170 -0.011 0.000 0.242 215 I C 2.609 178.434 176.117 -0.487 0.000 1.088 215 I CA 1.437 62.484 61.300 -0.423 0.000 1.357 215 I CB -1.139 36.619 38.000 -0.403 0.000 1.051 215 I HN 0.077 nan 8.210 nan 0.000 0.409 216 A N 0.546 123.162 122.820 -0.339 0.000 1.902 216 A HA -0.271 4.042 4.320 -0.011 0.000 0.217 216 A C 2.212 179.308 177.584 -0.813 0.000 1.181 216 A CA 2.135 53.861 52.037 -0.518 0.000 0.623 216 A CB -0.540 18.106 19.000 -0.589 0.000 0.818 216 A HN 0.430 nan 8.150 nan 0.000 0.443 217 E N -0.204 119.646 120.200 -0.583 0.000 2.072 217 E HA -0.107 4.237 4.350 -0.011 0.000 0.191 217 E C 1.960 178.282 176.600 -0.462 0.000 0.985 217 E CA 2.036 58.218 56.400 -0.363 0.000 0.801 217 E CB -0.690 28.881 29.700 -0.214 0.000 0.750 217 E HN 0.481 nan 8.360 nan 0.000 0.452 218 T N 0.935 115.018 114.554 -0.784 0.000 2.777 218 T HA -0.074 4.269 4.350 -0.011 0.000 0.266 218 T C 1.836 176.178 174.700 -0.596 0.000 1.040 218 T CA 1.331 62.883 62.100 -0.912 0.000 1.141 218 T CB -0.272 67.701 68.868 -1.491 0.000 0.868 218 T HN 0.126 nan 8.240 nan 0.000 0.444 219 L N 0.135 121.113 121.223 -0.408 0.000 2.079 219 L HA -0.148 4.185 4.340 -0.011 0.000 0.210 219 L C 2.561 179.384 176.870 -0.077 0.000 1.081 219 L CA 1.564 56.312 54.840 -0.153 0.000 0.752 219 L CB -0.573 41.394 42.059 -0.154 0.000 0.896 219 L HN 0.341 nan 8.230 nan 0.000 0.433 220 H N 0.523 119.455 119.070 -0.232 0.000 2.321 220 H HA -0.100 4.452 4.556 -0.008 0.000 0.300 220 H C 2.383 177.597 175.328 -0.190 0.000 1.087 220 H CA 1.627 57.598 56.048 -0.128 0.000 1.319 220 H CB 0.116 29.844 29.762 -0.056 0.000 1.379 220 H HN 0.073 nan 8.280 nan 0.000 0.501 221 R N -0.697 119.623 120.500 -0.301 0.000 2.152 221 R HA -0.103 4.230 4.340 -0.011 0.000 0.232 221 R C 1.124 177.301 176.300 -0.205 0.000 1.117 221 R CA 1.514 57.437 56.100 -0.296 0.000 0.981 221 R CB -0.294 29.905 30.300 -0.168 0.000 0.870 221 R HN 0.667 nan 8.270 nan 0.000 0.451 222 H N -0.505 118.406 119.070 -0.265 0.000 2.519 222 H HA 0.128 4.678 4.556 -0.011 0.000 0.289 222 H C -0.409 174.906 175.328 -0.021 0.000 1.040 222 H CA -0.503 55.487 56.048 -0.097 0.000 1.165 222 H CB 0.193 29.993 29.762 0.064 0.000 1.462 222 H HN 0.245 nan 8.280 nan 0.000 0.555 223 H N -0.814 118.310 119.070 0.090 0.000 2.713 223 H HA -0.138 4.411 4.556 -0.011 0.000 0.311 223 H C -0.253 175.165 175.328 0.151 0.000 1.175 223 H CA 0.373 56.464 56.048 0.072 0.000 1.143 223 H CB -2.089 27.703 29.762 0.051 0.000 1.434 223 H HN 0.170 nan 8.280 nan 0.000 0.418 224 V N 1.553 121.616 119.914 0.247 0.000 2.470 224 V HA -0.008 4.105 4.120 -0.011 0.000 0.276 224 V C 1.023 177.332 176.094 0.359 0.000 1.040 224 V CA -0.049 62.427 62.300 0.293 0.000 1.008 224 V CB 1.447 33.413 31.823 0.237 0.000 0.990 224 V HN 0.301 nan 8.190 nan 0.000 0.477 225 D N 5.758 126.340 120.400 0.303 0.000 2.393 225 D HA 0.362 4.995 4.640 -0.011 0.000 0.232 225 D C -0.717 175.777 176.300 0.324 0.000 1.192 225 D CA -0.068 54.093 54.000 0.268 0.000 0.882 225 D CB 0.082 40.993 40.800 0.185 0.000 1.038 225 D HN 0.502 nan 8.370 nan 0.000 0.499 226 Y N 0.696 121.049 120.300 0.088 0.000 2.597 226 Y HA 0.483 5.028 4.550 -0.008 0.000 0.340 226 Y C -0.241 175.705 175.900 0.077 0.000 1.097 226 Y CA -1.127 57.013 58.100 0.068 0.000 1.037 226 Y CB 1.042 39.516 38.460 0.024 0.000 1.305 226 Y HN 0.011 nan 8.280 nan 0.000 0.463 227 D N 0.924 121.310 120.400 -0.022 0.000 2.394 227 D HA 0.154 4.787 4.640 -0.011 0.000 0.226 227 D C -0.312 175.953 176.300 -0.059 0.000 0.990 227 D CA 0.891 54.835 54.000 -0.094 0.000 0.902 227 D CB 1.122 41.927 40.800 0.009 0.000 1.038 227 D HN 0.278 nan 8.370 nan 0.000 0.499 228 V N 1.721 121.699 119.914 0.107 0.000 2.495 228 V HA 0.270 4.384 4.120 -0.011 0.000 0.298 228 V C -0.886 175.418 176.094 0.349 0.000 1.031 228 V CA -0.921 61.480 62.300 0.169 0.000 0.871 228 V CB 2.128 34.008 31.823 0.095 0.000 0.988 228 V HN -0.051 nan 8.190 nan 0.000 0.432 229 F N 4.990 125.080 119.950 0.234 0.000 2.335 229 F HA 0.733 5.256 4.527 -0.008 0.000 0.365 229 F C 0.514 176.393 175.800 0.133 0.000 1.122 229 F CA -0.599 57.564 58.000 0.271 0.000 1.151 229 F CB 0.295 39.446 39.000 0.252 0.000 1.282 229 F HN 0.593 nan 8.300 nan 0.000 0.513 230 A N 4.017 126.808 122.820 -0.050 0.000 2.303 230 A HA 0.695 5.008 4.320 -0.011 0.000 0.317 230 A C -0.432 177.174 177.584 0.036 0.000 1.149 230 A CA -0.398 51.634 52.037 -0.009 0.000 0.822 230 A CB 1.048 19.955 19.000 -0.155 0.000 1.131 230 A HN 0.658 nan 8.150 nan 0.000 0.493 231 S N 0.584 116.397 115.700 0.189 0.000 2.548 231 S HA 0.665 5.128 4.470 -0.011 0.000 0.286 231 S C -0.184 174.614 174.600 0.329 0.000 1.098 231 S CA -0.448 57.961 58.200 0.349 0.000 0.930 231 S CB 1.404 64.924 63.200 0.534 0.000 1.070 231 S HN 0.807 nan 8.310 nan 0.000 0.480 232 S N 2.110 118.059 115.700 0.416 0.000 2.632 232 S HA 0.577 5.040 4.470 -0.011 0.000 0.271 232 S C -1.513 173.285 174.600 0.330 0.000 1.260 232 S CA -0.266 58.141 58.200 0.345 0.000 1.010 232 S CB 0.702 64.173 63.200 0.452 0.000 0.965 232 S HN 0.655 nan 8.310 nan 0.000 0.534 233 Y N 1.935 122.260 120.300 0.042 0.000 2.325 233 Y HA 0.367 4.911 4.550 -0.009 0.000 0.336 233 Y C -2.189 173.653 175.900 -0.097 0.000 1.130 233 Y CA -0.714 57.474 58.100 0.147 0.000 1.264 233 Y CB 0.263 38.769 38.460 0.076 0.000 1.128 233 Y HN 0.636 nan 8.280 nan 0.000 0.469 234 Y N 7.754 127.892 120.300 -0.270 0.000 2.402 234 Y HA 0.343 4.887 4.550 -0.010 0.000 0.332 234 Y C -1.625 173.632 175.900 -1.071 0.000 0.960 234 Y CA -2.548 55.180 58.100 -0.620 0.000 1.228 234 Y CB 1.142 39.383 38.460 -0.365 0.000 1.120 234 Y HN 0.424 nan 8.280 nan 0.000 0.491 235 P HA -0.256 nan 4.420 nan 0.000 0.218 235 P C 1.118 178.058 177.300 -0.600 0.000 1.146 235 P CA 1.679 64.321 63.100 -0.764 0.000 0.820 235 P CB 0.073 31.490 31.700 -0.472 0.000 0.778 236 F N -1.149 118.469 119.950 -0.553 0.000 2.126 236 F HA -0.107 4.414 4.527 -0.010 0.000 0.299 236 F C 2.319 177.731 175.800 -0.647 0.000 1.096 236 F CA 1.054 58.593 58.000 -0.769 0.000 1.255 236 F CB -1.412 36.703 39.000 -1.475 0.000 0.997 236 F HN 0.078 nan 8.300 nan 0.000 0.479 237 W N -2.626 118.628 121.300 -0.077 0.000 2.661 237 W HA 0.224 4.877 4.660 -0.011 0.000 0.288 237 W C 1.007 177.512 176.519 -0.023 0.000 1.014 237 W CA -0.084 57.208 57.345 -0.088 0.000 1.396 237 W CB -1.154 28.224 29.460 -0.136 0.000 0.963 237 W HN 0.172 nan 8.180 nan 0.000 0.584 238 H N 0.731 119.901 119.070 0.167 0.000 2.592 238 H HA 0.367 4.917 4.556 -0.010 0.000 0.291 238 H C 1.487 176.928 175.328 0.187 0.000 1.052 238 H CA 0.382 56.515 56.048 0.142 0.000 1.175 238 H CB -0.217 29.596 29.762 0.084 0.000 1.378 238 H HN 0.059 nan 8.280 nan 0.000 0.576 239 G N 1.043 109.993 108.800 0.249 0.000 2.693 239 G HA2 -0.306 3.648 3.960 -0.011 0.000 0.226 239 G HA3 -0.306 3.648 3.960 -0.011 0.000 0.226 239 G C 0.241 175.297 174.900 0.260 0.000 1.354 239 G CA -0.384 44.847 45.100 0.218 0.000 0.873 239 G HN 0.436 nan 8.290 nan 0.000 0.562 240 T N -1.206 113.454 114.554 0.175 0.000 2.882 240 T HA 0.593 4.937 4.350 -0.011 0.000 0.287 240 T C 1.932 176.681 174.700 0.082 0.000 1.014 240 T CA 0.127 62.304 62.100 0.130 0.000 1.049 240 T CB 1.240 70.146 68.868 0.063 0.000 1.001 240 T HN 0.854 nan 8.240 nan 0.000 0.525 241 L N 0.860 122.084 121.223 0.002 0.000 2.093 241 L HA -0.011 4.323 4.340 -0.011 0.000 0.208 241 L C 2.961 179.770 176.870 -0.101 0.000 1.085 241 L CA 1.454 56.201 54.840 -0.154 0.000 0.755 241 L CB -0.541 41.441 42.059 -0.129 0.000 0.904 241 L HN 0.844 nan 8.230 nan 0.000 0.435 242 K N 0.772 121.147 120.400 -0.041 0.000 2.032 242 K HA -0.271 4.042 4.320 -0.011 0.000 0.209 242 K C 1.934 178.523 176.600 -0.019 0.000 1.048 242 K CA 2.135 58.406 56.287 -0.026 0.000 0.927 242 K CB -0.119 32.375 32.500 -0.010 0.000 0.712 242 K HN 0.201 nan 8.250 nan 0.000 0.441 243 N N 0.502 119.199 118.700 -0.005 0.000 2.084 243 N HA -0.200 4.533 4.740 -0.011 0.000 0.190 243 N C 1.827 177.333 175.510 -0.007 0.000 1.030 243 N CA 1.211 54.263 53.050 0.003 0.000 0.849 243 N CB -0.239 38.263 38.487 0.026 0.000 1.012 243 N HN 0.211 nan 8.380 nan 0.000 0.423 244 L N 0.647 121.852 121.223 -0.029 0.000 1.990 244 L HA -0.166 4.168 4.340 -0.011 0.000 0.213 244 L C 2.024 178.889 176.870 -0.009 0.000 1.072 244 L CA 2.014 56.829 54.840 -0.042 0.000 0.755 244 L CB -1.384 40.528 42.059 -0.245 0.000 0.889 244 L HN 0.233 nan 8.230 nan 0.000 0.432 245 T N -1.331 113.201 114.554 -0.037 0.000 2.684 245 T HA -0.216 4.128 4.350 -0.011 0.000 0.267 245 T C 2.073 176.779 174.700 0.010 0.000 1.036 245 T CA 1.635 63.729 62.100 -0.009 0.000 1.148 245 T CB -0.483 68.371 68.868 -0.022 0.000 0.863 245 T HN 0.544 nan 8.240 nan 0.000 0.436 246 S N 1.080 116.781 115.700 0.002 0.000 2.351 246 S HA -0.146 4.317 4.470 -0.011 0.000 0.220 246 S C 2.370 176.979 174.600 0.016 0.000 1.035 246 S CA 1.925 60.128 58.200 0.005 0.000 1.031 246 S CB -0.650 62.550 63.200 -0.001 0.000 0.928 246 S HN 0.451 nan 8.310 nan 0.000 0.433 247 V N 0.484 120.414 119.914 0.027 0.000 2.515 247 V HA -0.008 4.106 4.120 -0.011 0.000 0.250 247 V C 2.319 178.465 176.094 0.086 0.000 1.058 247 V CA 1.810 64.143 62.300 0.056 0.000 1.064 247 V CB -1.055 30.789 31.823 0.035 0.000 0.675 247 V HN 0.532 nan 8.190 nan 0.000 0.461 248 L N 0.263 121.550 121.223 0.108 0.000 2.156 248 L HA -0.061 4.272 4.340 -0.011 0.000 0.208 248 L C 2.794 179.681 176.870 0.029 0.000 1.095 248 L CA 1.797 56.691 54.840 0.090 0.000 0.770 248 L CB -0.920 41.226 42.059 0.145 0.000 0.914 248 L HN 0.338 nan 8.230 nan 0.000 0.439 249 T N -1.326 113.243 114.554 0.025 0.000 2.821 249 T HA -0.172 4.171 4.350 -0.011 0.000 0.267 249 T C 2.153 176.846 174.700 -0.012 0.000 1.046 249 T CA 1.618 63.723 62.100 0.009 0.000 1.139 249 T CB -0.030 68.841 68.868 0.006 0.000 0.871 249 T HN 0.241 nan 8.240 nan 0.000 0.454 250 S N 0.423 116.114 115.700 -0.015 0.000 2.368 250 S HA -0.092 4.371 4.470 -0.011 0.000 0.225 250 S C 2.140 176.720 174.600 -0.033 0.000 1.030 250 S CA 0.966 59.149 58.200 -0.029 0.000 0.999 250 S CB -0.439 62.752 63.200 -0.015 0.000 0.844 250 S HN 0.288 nan 8.310 nan 0.000 0.459 251 V N 2.119 122.003 119.914 -0.049 0.000 2.307 251 V HA -0.108 4.005 4.120 -0.011 0.000 0.245 251 V C 2.870 178.982 176.094 0.030 0.000 1.045 251 V CA 1.725 64.002 62.300 -0.038 0.000 1.024 251 V CB -1.409 30.166 31.823 -0.413 0.000 0.651 251 V HN 0.605 nan 8.190 nan 0.000 0.449 252 A N 0.160 122.976 122.820 -0.006 0.000 1.851 252 A HA -0.291 4.022 4.320 -0.011 0.000 0.216 252 A C 2.015 179.588 177.584 -0.018 0.000 1.195 252 A CA 2.300 54.343 52.037 0.010 0.000 0.622 252 A CB -0.826 18.183 19.000 0.016 0.000 0.831 252 A HN 0.536 nan 8.150 nan 0.000 0.444 253 D N -0.659 119.715 120.400 -0.043 0.000 2.104 253 D HA -0.097 4.537 4.640 -0.011 0.000 0.194 253 D C 2.113 178.324 176.300 -0.148 0.000 0.994 253 D CA 2.006 55.961 54.000 -0.076 0.000 0.830 253 D CB -0.796 39.961 40.800 -0.071 0.000 0.959 253 D HN 0.443 nan 8.370 nan 0.000 0.452 254 T N -0.593 113.827 114.554 -0.223 0.000 2.821 254 T HA -0.134 4.210 4.350 -0.011 0.000 0.267 254 T C 1.211 175.467 174.700 -0.739 0.000 1.046 254 T CA 0.981 62.777 62.100 -0.506 0.000 1.139 254 T CB -0.204 68.258 68.868 -0.676 0.000 0.871 254 T HN 0.239 nan 8.240 nan 0.000 0.454 255 Y N -0.017 120.211 120.300 -0.121 0.000 2.531 255 Y HA 0.465 5.012 4.550 -0.004 0.000 0.249 255 Y C 1.599 177.444 175.900 -0.092 0.000 1.168 255 Y CA -0.716 57.311 58.100 -0.121 0.000 1.226 255 Y CB 0.142 38.550 38.460 -0.087 0.000 1.177 255 Y HN 0.238 nan 8.280 nan 0.000 0.527 256 G N 1.327 110.127 108.800 -0.000 0.000 2.323 256 G HA2 -0.257 3.696 3.960 -0.011 0.000 0.292 256 G HA3 -0.257 3.696 3.960 -0.011 0.000 0.292 256 G C -0.093 174.802 174.900 -0.009 0.000 1.040 256 G CA 0.040 45.134 45.100 -0.009 0.000 0.942 256 G HN 0.068 nan 8.290 nan 0.000 0.506 257 K N -0.231 120.173 120.400 0.006 0.000 2.166 257 K HA 0.513 4.826 4.320 -0.011 0.000 0.245 257 K C 0.703 177.317 176.600 0.024 0.000 0.967 257 K CA -0.717 55.556 56.287 -0.024 0.000 0.863 257 K CB 1.478 33.963 32.500 -0.025 0.000 1.107 257 K HN 0.314 nan 8.250 nan 0.000 0.436 258 K N 0.536 120.952 120.400 0.027 0.000 2.126 258 K HA 0.409 4.723 4.320 -0.011 0.000 0.257 258 K C 0.115 176.778 176.600 0.104 0.000 1.007 258 K CA -0.728 55.588 56.287 0.048 0.000 0.928 258 K CB 1.018 33.536 32.500 0.030 0.000 1.013 258 K HN 0.440 nan 8.250 nan 0.000 0.473 259 V N -1.444 118.533 119.914 0.104 0.000 3.078 259 V HA 0.778 4.891 4.120 -0.011 0.000 0.311 259 V C -0.716 175.444 176.094 0.111 0.000 1.138 259 V CA -1.111 61.285 62.300 0.161 0.000 1.007 259 V CB 1.675 33.600 31.823 0.170 0.000 1.045 259 V HN 1.022 nan 8.190 nan 0.000 0.432 260 M N 1.170 120.851 119.600 0.136 0.000 2.895 260 M HA 0.776 5.249 4.480 -0.011 0.000 0.271 260 M C -2.156 174.221 176.300 0.129 0.000 1.174 260 M CA -0.771 54.583 55.300 0.090 0.000 0.816 260 M CB 1.908 34.525 32.600 0.029 0.000 1.647 260 M HN 0.387 nan 8.290 nan 0.000 0.506 261 V N 2.308 122.305 119.914 0.139 0.000 2.333 261 V HA 0.574 4.688 4.120 -0.011 0.000 0.274 261 V C 0.909 177.092 176.094 0.149 0.000 1.028 261 V CA 0.297 62.691 62.300 0.157 0.000 0.851 261 V CB 0.834 32.766 31.823 0.181 0.000 1.000 261 V HN 1.014 nan 8.190 nan 0.000 0.456 262 A N 4.536 127.349 122.820 -0.011 0.000 2.123 262 A HA 0.205 4.519 4.320 -0.011 0.000 0.214 262 A C 0.724 178.284 177.584 -0.041 0.000 1.152 262 A CA 0.655 52.573 52.037 -0.198 0.000 0.728 262 A CB 0.105 18.677 19.000 -0.713 0.000 0.814 262 A HN 0.764 nan 8.150 nan 0.000 0.464 263 E N -1.667 118.558 120.200 0.042 0.000 2.321 263 E HA 0.493 4.836 4.350 -0.011 0.000 0.281 263 E C -1.425 175.065 176.600 -0.184 0.000 0.910 263 E CA -0.313 56.131 56.400 0.073 0.000 0.770 263 E CB 2.013 31.764 29.700 0.085 0.000 1.225 263 E HN 0.084 nan 8.360 nan 0.000 0.417 264 T N 0.623 115.047 114.554 -0.217 0.000 2.830 264 T HA 0.656 4.999 4.350 -0.011 0.000 0.322 264 T C -1.844 172.567 174.700 -0.481 0.000 1.501 264 T CA -0.107 61.731 62.100 -0.437 0.000 1.036 264 T CB 1.567 70.374 68.868 -0.102 0.000 1.379 264 T HN 0.638 nan 8.240 nan 0.000 0.493 265 S N 1.604 117.098 115.700 -0.343 0.000 2.656 265 S HA 0.757 5.221 4.470 -0.011 0.000 0.265 265 S C -2.184 172.543 174.600 0.211 0.000 1.132 265 S CA -0.824 57.181 58.200 -0.326 0.000 0.819 265 S CB 1.439 64.679 63.200 0.067 0.000 1.119 265 S HN 1.018 nan 8.310 nan 0.000 0.476 266 Y N 0.354 120.825 120.300 0.285 0.000 2.641 266 Y HA 0.549 5.093 4.550 -0.010 0.000 0.333 266 Y C -0.619 175.533 175.900 0.420 0.000 1.174 266 Y CA 0.100 58.384 58.100 0.307 0.000 1.057 266 Y CB 1.811 40.358 38.460 0.145 0.000 1.322 266 Y HN 1.160 nan 8.280 nan 0.000 0.457 267 T N 1.035 115.500 114.554 -0.149 0.000 2.794 267 T HA 0.218 4.562 4.350 -0.011 0.000 0.296 267 T C 0.079 174.827 174.700 0.080 0.000 0.949 267 T CA -0.152 61.903 62.100 -0.076 0.000 1.101 267 T CB 0.331 69.032 68.868 -0.279 0.000 0.905 267 T HN 0.671 nan 8.240 nan 0.000 0.516 268 Y N 0.948 121.303 120.300 0.091 0.000 2.462 268 Y HA 0.520 5.064 4.550 -0.011 0.000 0.261 268 Y C 0.564 176.487 175.900 0.038 0.000 1.146 268 Y CA -0.536 57.617 58.100 0.089 0.000 1.283 268 Y CB 0.191 38.691 38.460 0.067 0.000 1.090 268 Y HN 0.769 nan 8.280 nan 0.000 0.526 269 T N -0.607 113.662 114.554 -0.475 0.000 2.885 269 T HA 0.605 4.949 4.350 -0.011 0.000 0.322 269 T C 0.132 174.686 174.700 -0.243 0.000 1.387 269 T CA -0.131 61.747 62.100 -0.370 0.000 1.041 269 T CB 1.368 69.891 68.868 -0.575 0.000 1.287 269 T HN 0.200 nan 8.240 nan 0.000 0.491 270 A N 1.790 124.534 122.820 -0.126 0.000 2.178 270 A HA 0.330 4.643 4.320 -0.011 0.000 0.211 270 A C 0.785 178.334 177.584 -0.058 0.000 1.157 270 A CA 0.297 52.276 52.037 -0.096 0.000 0.780 270 A CB -0.337 18.624 19.000 -0.065 0.000 0.828 270 A HN 0.787 nan 8.150 nan 0.000 0.476 271 E N 0.969 121.163 120.200 -0.009 0.000 2.373 271 E HA 0.147 4.490 4.350 -0.011 0.000 0.267 271 E C -1.078 175.583 176.600 0.101 0.000 1.032 271 E CA -0.460 55.984 56.400 0.072 0.000 0.889 271 E CB 0.420 30.230 29.700 0.183 0.000 0.984 271 E HN 0.220 nan 8.360 nan 0.000 0.425 272 D N 2.856 123.258 120.400 0.004 0.000 2.359 272 D HA 0.227 4.860 4.640 -0.011 0.000 0.230 272 D C 0.627 176.782 176.300 -0.241 0.000 1.118 272 D CA -0.391 53.571 54.000 -0.062 0.000 0.844 272 D CB 1.194 41.955 40.800 -0.065 0.000 1.059 272 D HN 0.531 nan 8.370 nan 0.000 0.493 273 G N 3.052 111.508 108.800 -0.574 0.000 2.650 273 G HA2 -0.112 3.842 3.960 -0.011 0.000 0.214 273 G HA3 -0.112 3.842 3.960 -0.011 0.000 0.214 273 G C 0.782 175.385 174.900 -0.496 0.000 1.136 273 G CA 0.534 44.902 45.100 -1.221 0.000 0.789 273 G HN 0.643 nan 8.290 nan 0.000 0.536 274 D N -2.276 118.027 120.400 -0.162 0.000 2.520 274 D HA 0.202 4.835 4.640 -0.011 0.000 0.223 274 D C 1.523 177.947 176.300 0.206 0.000 1.186 274 D CA 0.670 54.714 54.000 0.073 0.000 0.821 274 D CB -0.214 40.751 40.800 0.275 0.000 1.072 274 D HN 0.410 nan 8.370 nan 0.000 0.518 275 G N 0.360 109.229 108.800 0.114 0.000 2.213 275 G HA2 -0.257 3.697 3.960 -0.011 0.000 0.236 275 G HA3 -0.257 3.697 3.960 -0.011 0.000 0.236 275 G C -0.039 174.974 174.900 0.188 0.000 0.991 275 G CA 0.112 45.300 45.100 0.148 0.000 0.629 275 G HN 0.617 nan 8.290 nan 0.000 0.517 276 H N 1.619 120.748 119.070 0.100 0.000 2.640 276 H HA 0.503 5.052 4.556 -0.011 0.000 0.297 276 H C 1.163 176.421 175.328 -0.116 0.000 1.073 276 H CA 0.233 56.260 56.048 -0.035 0.000 1.305 276 H CB 0.447 30.066 29.762 -0.238 0.000 1.404 276 H HN 0.475 nan 8.280 nan 0.000 0.459 277 G N 4.946 113.557 108.800 -0.315 0.000 2.168 277 G HA2 -0.216 3.737 3.960 -0.011 0.000 0.240 277 G HA3 -0.216 3.737 3.960 -0.011 0.000 0.240 277 G C 0.261 175.046 174.900 -0.192 0.000 1.080 277 G CA -0.249 44.694 45.100 -0.262 0.000 0.877 277 G HN 0.678 nan 8.290 nan 0.000 0.446 278 N N 0.826 119.425 118.700 -0.169 0.000 2.493 278 N HA 0.250 4.983 4.740 -0.011 0.000 0.275 278 N C 1.688 177.059 175.510 -0.232 0.000 1.186 278 N CA -0.444 52.503 53.050 -0.172 0.000 0.978 278 N CB 1.168 39.572 38.487 -0.139 0.000 1.184 278 N HN 0.391 nan 8.380 nan 0.000 0.487 279 T N 0.092 114.500 114.554 -0.243 0.000 2.821 279 T HA 0.072 4.415 4.350 -0.011 0.000 0.267 279 T C 0.581 175.083 174.700 -0.329 0.000 1.046 279 T CA 1.077 63.022 62.100 -0.259 0.000 1.139 279 T CB 0.069 68.812 68.868 -0.207 0.000 0.871 279 T HN 0.676 nan 8.240 nan 0.000 0.454 280 A N 1.123 123.688 122.820 -0.424 0.000 2.594 280 A HA 0.704 5.018 4.320 -0.011 0.000 0.291 280 A C -2.902 174.438 177.584 -0.408 0.000 1.105 280 A CA -1.802 49.874 52.037 -0.603 0.000 0.694 280 A CB 1.277 19.462 19.000 -1.357 0.000 1.291 280 A HN -0.019 nan 8.150 nan 0.000 0.410 281 P HA 0.514 nan 4.420 nan 0.000 0.281 281 P C -1.169 175.980 177.300 -0.251 0.000 1.249 281 P CA -0.119 62.768 63.100 -0.356 0.000 0.810 281 P CB 1.223 32.786 31.700 -0.227 0.000 1.008 282 K N 1.125 121.396 120.400 -0.215 0.000 2.508 282 K HA 0.315 4.629 4.320 -0.011 0.000 0.260 282 K C -0.358 176.194 176.600 -0.081 0.000 0.949 282 K CA -0.891 55.312 56.287 -0.139 0.000 0.834 282 K CB 1.591 34.008 32.500 -0.137 0.000 1.365 282 K HN 0.345 nan 8.250 nan 0.000 0.437 283 N N 0.923 119.586 118.700 -0.062 0.000 2.411 283 N HA 0.013 4.747 4.740 -0.011 0.000 0.261 283 N C 0.903 176.406 175.510 -0.012 0.000 1.248 283 N CA 1.656 54.685 53.050 -0.034 0.000 0.885 283 N CB 0.993 39.459 38.487 -0.035 0.000 1.062 283 N HN 0.943 nan 8.380 nan 0.000 0.471 284 G N 1.922 110.726 108.800 0.007 0.000 2.349 284 G HA2 -0.248 3.706 3.960 -0.011 0.000 0.213 284 G HA3 -0.248 3.706 3.960 -0.011 0.000 0.213 284 G C -0.042 174.895 174.900 0.062 0.000 1.044 284 G CA -0.401 44.718 45.100 0.032 0.000 0.633 284 G HN 0.587 nan 8.290 nan 0.000 0.506 285 Q N 1.300 121.134 119.800 0.057 0.000 2.432 285 Q HA 0.451 4.784 4.340 -0.011 0.000 0.264 285 Q C -0.213 175.825 176.000 0.065 0.000 1.035 285 Q CA 0.723 56.564 55.803 0.065 0.000 0.908 285 Q CB 0.474 29.193 28.738 -0.031 0.000 1.280 285 Q HN 0.253 nan 8.270 nan 0.000 0.455 286 T N 2.816 117.413 114.554 0.071 0.000 2.780 286 T HA 0.374 4.717 4.350 -0.011 0.000 0.294 286 T C -0.209 174.561 174.700 0.116 0.000 0.949 286 T CA -0.304 61.839 62.100 0.072 0.000 1.074 286 T CB 0.133 69.031 68.868 0.049 0.000 0.910 286 T HN 0.305 nan 8.240 nan 0.000 0.501 287 L N 4.503 125.803 121.223 0.129 0.000 2.433 287 L HA 0.373 4.706 4.340 -0.011 0.000 0.256 287 L C 0.898 177.861 176.870 0.155 0.000 1.063 287 L CA -0.675 54.294 54.840 0.215 0.000 0.922 287 L CB 0.669 42.846 42.059 0.196 0.000 1.238 287 L HN 0.525 nan 8.230 nan 0.000 0.466 288 N N 0.757 119.513 118.700 0.094 0.000 2.512 288 N HA 0.033 4.767 4.740 -0.011 0.000 0.183 288 N C -0.001 175.517 175.510 0.013 0.000 1.073 288 N CA 0.568 53.636 53.050 0.031 0.000 0.911 288 N CB 0.265 38.746 38.487 -0.010 0.000 0.964 288 N HN 0.540 nan 8.380 nan 0.000 0.447 289 N N 0.789 119.511 118.700 0.035 0.000 2.272 289 N HA 0.315 5.049 4.740 -0.011 0.000 0.305 289 N C -2.636 172.994 175.510 0.200 0.000 1.103 289 N CA -1.140 51.923 53.050 0.022 0.000 0.791 289 N CB 2.536 40.889 38.487 -0.223 0.000 1.356 289 N HN -0.038 nan 8.380 nan 0.000 0.486 290 P HA 0.020 nan 4.420 nan 0.000 0.267 290 P C -0.126 177.319 177.300 0.242 0.000 1.200 290 P CA -0.151 63.044 63.100 0.158 0.000 0.772 290 P CB 0.829 32.589 31.700 0.101 0.000 0.855 291 V N 3.380 123.396 119.914 0.170 0.000 2.149 291 V HA 0.155 4.268 4.120 -0.011 0.000 0.245 291 V C 1.030 177.196 176.094 0.120 0.000 1.349 291 V CA 0.605 62.983 62.300 0.131 0.000 1.289 291 V CB -1.200 30.633 31.823 0.016 0.000 1.401 291 V HN 0.872 nan 8.190 nan 0.000 0.501 292 T N -0.825 113.841 114.554 0.187 0.000 2.787 292 T HA 0.426 4.770 4.350 -0.011 0.000 0.297 292 T C 0.756 175.592 174.700 0.226 0.000 1.221 292 T CA -0.432 61.773 62.100 0.174 0.000 1.006 292 T CB 1.664 70.606 68.868 0.123 0.000 1.328 292 T HN -0.200 nan 8.240 nan 0.000 0.509 293 V N 1.072 121.101 119.914 0.192 0.000 2.407 293 V HA -0.139 3.974 4.120 -0.011 0.000 0.248 293 V C 2.923 179.076 176.094 0.100 0.000 1.055 293 V CA 1.673 64.053 62.300 0.134 0.000 1.049 293 V CB -0.800 31.049 31.823 0.042 0.000 0.662 293 V HN 0.798 nan 8.190 nan 0.000 0.455 294 Q N 0.166 120.020 119.800 0.090 0.000 2.119 294 Q HA -0.094 4.240 4.340 -0.011 0.000 0.201 294 Q C 2.373 178.419 176.000 0.077 0.000 0.972 294 Q CA 1.788 57.634 55.803 0.071 0.000 0.847 294 Q CB -0.600 28.179 28.738 0.068 0.000 0.903 294 Q HN 0.674 nan 8.270 nan 0.000 0.433 295 G N 0.458 109.329 108.800 0.118 0.000 2.394 295 G HA2 -0.286 3.667 3.960 -0.011 0.000 0.215 295 G HA3 -0.286 3.667 3.960 -0.011 0.000 0.215 295 G C 1.323 176.282 174.900 0.099 0.000 1.165 295 G CA 0.721 45.889 45.100 0.112 0.000 0.784 295 G HN 0.382 nan 8.290 nan 0.000 0.535 296 Q N 0.208 120.161 119.800 0.256 0.000 2.050 296 Q HA -0.050 4.284 4.340 -0.011 0.000 0.202 296 Q C 2.783 178.853 176.000 0.116 0.000 0.980 296 Q CA 1.615 57.609 55.803 0.320 0.000 0.840 296 Q CB -0.315 28.645 28.738 0.369 0.000 0.898 296 Q HN 0.388 nan 8.270 nan 0.000 0.424 297 A N 1.150 124.001 122.820 0.051 0.000 1.902 297 A HA -0.220 4.093 4.320 -0.011 0.000 0.217 297 A C 1.788 179.338 177.584 -0.056 0.000 1.181 297 A CA 1.636 53.657 52.037 -0.026 0.000 0.623 297 A CB -0.669 18.312 19.000 -0.033 0.000 0.818 297 A HN 0.470 nan 8.150 nan 0.000 0.443 298 N N 0.616 119.285 118.700 -0.052 0.000 2.120 298 N HA -0.123 4.610 4.740 -0.011 0.000 0.188 298 N C 1.899 177.339 175.510 -0.118 0.000 1.024 298 N CA 1.625 54.628 53.050 -0.078 0.000 0.852 298 N CB -0.666 37.785 38.487 -0.060 0.000 1.003 298 N HN 0.474 nan 8.380 nan 0.000 0.424 299 A N 0.834 123.543 122.820 -0.185 0.000 1.883 299 A HA -0.099 4.215 4.320 -0.011 0.000 0.217 299 A C 2.539 180.074 177.584 -0.082 0.000 1.186 299 A CA 1.519 53.411 52.037 -0.243 0.000 0.624 299 A CB -0.828 17.851 19.000 -0.534 0.000 0.822 299 A HN 0.114 nan 8.150 nan 0.000 0.444 300 V N 0.393 120.298 119.914 -0.015 0.000 2.307 300 V HA -0.211 3.902 4.120 -0.011 0.000 0.245 300 V C 2.740 178.819 176.094 -0.024 0.000 1.045 300 V CA 2.044 64.364 62.300 0.033 0.000 1.024 300 V CB -0.839 30.996 31.823 0.019 0.000 0.651 300 V HN 0.629 nan 8.190 nan 0.000 0.449 301 R N 0.420 120.876 120.500 -0.075 0.000 2.091 301 R HA -0.196 4.138 4.340 -0.011 0.000 0.238 301 R C 1.881 178.131 176.300 -0.082 0.000 1.136 301 R CA 2.153 58.197 56.100 -0.092 0.000 0.959 301 R CB -0.733 29.499 30.300 -0.113 0.000 0.856 301 R HN 0.499 nan 8.270 nan 0.000 0.437 302 D N 0.133 120.488 120.400 -0.075 0.000 2.117 302 D HA -0.130 4.503 4.640 -0.011 0.000 0.198 302 D C 1.831 178.090 176.300 -0.069 0.000 0.982 302 D CA 1.067 55.023 54.000 -0.073 0.000 0.828 302 D CB -0.324 40.430 40.800 -0.076 0.000 0.967 302 D HN 0.108 nan 8.370 nan 0.000 0.464 303 V N 0.757 120.646 119.914 -0.040 0.000 2.515 303 V HA -0.159 3.955 4.120 -0.011 0.000 0.250 303 V C 2.164 178.260 176.094 0.003 0.000 1.058 303 V CA 0.996 63.270 62.300 -0.044 0.000 1.064 303 V CB -0.265 31.584 31.823 0.044 0.000 0.675 303 V HN 0.134 nan 8.190 nan 0.000 0.461 304 I N -0.076 120.500 120.570 0.010 0.000 2.226 304 I HA -0.244 3.919 4.170 -0.011 0.000 0.245 304 I C 2.542 178.578 176.117 -0.135 0.000 1.100 304 I CA 1.910 63.193 61.300 -0.027 0.000 1.374 304 I CB -0.339 37.590 38.000 -0.117 0.000 1.057 304 I HN 0.405 nan 8.210 nan 0.000 0.413 305 Q N 1.383 121.112 119.800 -0.119 0.000 2.050 305 Q HA -0.169 4.164 4.340 -0.011 0.000 0.202 305 Q C 2.190 178.148 176.000 -0.070 0.000 0.980 305 Q CA 2.342 58.078 55.803 -0.112 0.000 0.840 305 Q CB -0.338 28.345 28.738 -0.092 0.000 0.898 305 Q HN 0.466 nan 8.270 nan 0.000 0.424 306 A N -0.552 122.230 122.820 -0.064 0.000 1.940 306 A HA -0.133 4.180 4.320 -0.011 0.000 0.219 306 A C 2.266 179.845 177.584 -0.009 0.000 1.176 306 A CA 1.737 53.738 52.037 -0.061 0.000 0.631 306 A CB -0.770 18.151 19.000 -0.133 0.000 0.814 306 A HN 0.292 nan 8.150 nan 0.000 0.446 307 V N -0.741 119.201 119.914 0.048 0.000 2.379 307 V HA -0.150 3.963 4.120 -0.011 0.000 0.245 307 V C 2.757 178.956 176.094 0.175 0.000 1.044 307 V CA 2.086 64.472 62.300 0.143 0.000 1.036 307 V CB -0.509 31.480 31.823 0.277 0.000 0.664 307 V HN 0.657 nan 8.190 nan 0.000 0.453 308 S N -0.053 115.722 115.700 0.126 0.000 2.399 308 S HA -0.230 4.234 4.470 -0.011 0.000 0.231 308 S C 1.643 176.270 174.600 0.045 0.000 1.022 308 S CA 1.654 59.901 58.200 0.078 0.000 0.983 308 S CB -0.465 62.659 63.200 -0.127 0.000 0.803 308 S HN 0.620 nan 8.310 nan 0.000 0.480 309 D N 0.767 121.177 120.400 0.017 0.000 2.350 309 D HA -0.015 4.619 4.640 -0.011 0.000 0.216 309 D C 1.787 178.100 176.300 0.021 0.000 0.968 309 D CA 0.448 54.453 54.000 0.007 0.000 0.894 309 D CB -0.206 40.587 40.800 -0.010 0.000 0.909 309 D HN 0.306 nan 8.370 nan 0.000 0.520 310 V N -0.162 119.778 119.914 0.044 0.000 2.626 310 V HA 0.070 4.184 4.120 -0.011 0.000 0.252 310 V C 1.605 177.723 176.094 0.040 0.000 1.067 310 V CA 1.282 63.608 62.300 0.043 0.000 1.081 310 V CB -0.716 31.145 31.823 0.064 0.000 0.686 310 V HN 0.438 nan 8.190 nan 0.000 0.468 311 G N -0.597 108.233 108.800 0.050 0.000 2.418 311 G HA2 -0.226 3.727 3.960 -0.011 0.000 0.206 311 G HA3 -0.226 3.727 3.960 -0.011 0.000 0.206 311 G C 0.520 175.455 174.900 0.057 0.000 1.202 311 G CA 0.185 45.311 45.100 0.043 0.000 1.061 311 G HN 0.166 nan 8.290 nan 0.000 0.563 312 E N 0.152 120.377 120.200 0.043 0.000 2.267 312 E HA -0.034 4.309 4.350 -0.011 0.000 0.197 312 E C 2.676 179.304 176.600 0.046 0.000 0.998 312 E CA 1.797 58.223 56.400 0.044 0.000 0.830 312 E CB -0.288 29.429 29.700 0.029 0.000 0.751 312 E HN 0.803 nan 8.360 nan 0.000 0.491 313 A N 0.540 123.387 122.820 0.044 0.000 2.021 313 A HA 0.107 4.421 4.320 -0.011 0.000 0.216 313 A C 1.513 179.131 177.584 0.056 0.000 1.163 313 A CA 0.710 52.773 52.037 0.044 0.000 0.676 313 A CB -0.126 18.897 19.000 0.039 0.000 0.818 313 A HN 0.233 nan 8.150 nan 0.000 0.453 314 G N 0.707 109.556 108.800 0.082 0.000 2.389 314 G HA2 0.397 4.351 3.960 -0.011 0.000 0.287 314 G HA3 0.397 4.351 3.960 -0.011 0.000 0.287 314 G C 0.704 175.645 174.900 0.069 0.000 1.126 314 G CA 0.124 45.290 45.100 0.110 0.000 1.073 314 G HN 0.658 nan 8.290 nan 0.000 0.429 315 I N 0.885 121.410 120.570 -0.076 0.000 3.645 315 I HA 0.526 4.690 4.170 -0.011 0.000 0.300 315 I C 0.832 176.484 176.117 -0.773 0.000 1.260 315 I CA 0.120 61.267 61.300 -0.255 0.000 1.365 315 I CB 0.400 38.314 38.000 -0.145 0.000 1.077 315 I HN 0.506 nan 8.210 nan 0.000 0.439 316 G N 0.411 108.699 108.800 -0.854 0.000 2.320 316 G HA2 0.477 4.430 3.960 -0.011 0.000 0.296 316 G HA3 0.477 4.430 3.960 -0.011 0.000 0.296 316 G C -1.858 172.823 174.900 -0.364 0.000 1.306 316 G CA -0.385 43.962 45.100 -1.254 0.000 0.836 316 G HN -0.079 nan 8.290 nan 0.000 0.517 317 V N 0.017 119.829 119.914 -0.169 0.000 2.733 317 V HA 0.627 4.740 4.120 -0.011 0.000 0.306 317 V C -1.384 174.749 176.094 0.065 0.000 1.084 317 V CA -0.610 61.774 62.300 0.140 0.000 0.905 317 V CB 1.723 33.746 31.823 0.334 0.000 1.010 317 V HN 0.630 nan 8.190 nan 0.000 0.424 318 F N 3.674 123.688 119.950 0.106 0.000 2.444 318 F HA 0.516 5.036 4.527 -0.012 0.000 0.342 318 F C -0.255 175.707 175.800 0.270 0.000 1.121 318 F CA -0.634 57.457 58.000 0.152 0.000 0.997 318 F CB 1.363 40.408 39.000 0.075 0.000 1.130 318 F HN 0.509 nan 8.300 nan 0.000 0.454 319 Y N 3.371 123.916 120.300 0.409 0.000 2.359 319 Y HA 0.173 4.717 4.550 -0.011 0.000 0.334 319 Y C -0.727 175.448 175.900 0.457 0.000 1.058 319 Y CA -1.100 57.252 58.100 0.420 0.000 1.244 319 Y CB 0.511 39.244 38.460 0.456 0.000 1.187 319 Y HN 0.636 nan 8.280 nan 0.000 0.510 320 W N 7.831 129.260 121.300 0.215 0.000 2.358 320 W HA 0.306 4.959 4.660 -0.011 0.000 0.307 320 W C -0.365 176.467 176.519 0.523 0.000 1.203 320 W CA -0.611 56.955 57.345 0.369 0.000 1.279 320 W CB 0.225 29.913 29.460 0.379 0.000 1.264 320 W HN 0.657 nan 8.180 nan 0.000 0.474 321 E N 5.469 125.547 120.200 -0.203 0.000 2.393 321 E HA -0.209 4.134 4.350 -0.011 0.000 0.169 321 E C -1.917 174.840 176.600 0.261 0.000 1.591 321 E CA 0.603 56.895 56.400 -0.179 0.000 0.661 321 E CB -0.790 28.571 29.700 -0.566 0.000 1.097 321 E HN 0.494 nan 8.360 nan 0.000 0.356 322 P HA 0.109 nan 4.420 nan 0.000 0.253 322 P C 0.299 177.787 177.300 0.313 0.000 1.260 322 P CA 0.621 63.882 63.100 0.269 0.000 0.800 322 P CB 0.556 32.296 31.700 0.066 0.000 1.162 323 A N -1.266 121.686 122.820 0.219 0.000 2.579 323 A HA 0.193 4.507 4.320 -0.011 0.000 0.254 323 A C -0.327 177.440 177.584 0.304 0.000 0.873 323 A CA -0.412 51.745 52.037 0.199 0.000 1.106 323 A CB -0.668 18.146 19.000 -0.310 0.000 1.222 323 A HN 0.098 nan 8.150 nan 0.000 0.470 324 W N 3.283 124.681 121.300 0.163 0.000 1.603 324 W HA 0.387 5.040 4.660 -0.011 0.000 0.392 324 W C 0.169 176.826 176.519 0.230 0.000 0.661 324 W CA -1.526 55.913 57.345 0.157 0.000 2.021 324 W CB -0.417 29.089 29.460 0.077 0.000 1.759 324 W HN 0.479 nan 8.180 nan 0.000 0.334 325 I N 1.642 122.537 120.570 0.541 0.000 2.945 325 I HA 0.425 4.589 4.170 -0.011 0.000 0.292 325 I C -1.616 174.734 176.117 0.389 0.000 1.093 325 I CA -2.217 59.354 61.300 0.451 0.000 1.336 325 I CB 0.207 38.423 38.000 0.360 0.000 1.435 325 I HN -0.086 nan 8.210 nan 0.000 0.593 326 P HA -0.041 nan 4.420 nan 0.000 0.269 326 P C 0.745 178.181 177.300 0.228 0.000 1.209 326 P CA -0.168 63.082 63.100 0.250 0.000 0.776 326 P CB 1.278 33.032 31.700 0.090 0.000 0.876 327 V N -0.124 119.958 119.914 0.281 0.000 3.306 327 V HA 0.393 4.507 4.120 -0.011 0.000 0.264 327 V C 0.785 176.924 176.094 0.073 0.000 1.149 327 V CA 1.108 63.520 62.300 0.186 0.000 1.143 327 V CB -0.852 31.108 31.823 0.228 0.000 0.767 327 V HN 0.784 nan 8.190 nan 0.000 0.476 328 G N -0.885 107.947 108.800 0.052 0.000 2.523 328 G HA2 0.530 4.484 3.960 -0.011 0.000 0.291 328 G HA3 0.530 4.484 3.960 -0.011 0.000 0.291 328 G C -3.608 171.246 174.900 -0.078 0.000 1.450 328 G CA -1.066 44.013 45.100 -0.036 0.000 0.790 328 G HN 0.047 nan 8.290 nan 0.000 0.496 329 P HA 0.299 nan 4.420 nan 0.000 0.269 329 P C 1.014 178.169 177.300 -0.241 0.000 1.215 329 P CA 0.584 63.553 63.100 -0.219 0.000 0.780 329 P CB 1.083 32.583 31.700 -0.333 0.000 0.898 330 A N 2.866 125.605 122.820 -0.135 0.000 1.940 330 A HA -0.240 4.074 4.320 -0.011 0.000 0.219 330 A C 1.819 179.383 177.584 -0.034 0.000 1.176 330 A CA 1.750 53.754 52.037 -0.055 0.000 0.631 330 A CB -1.617 17.368 19.000 -0.026 0.000 0.814 330 A HN 0.795 nan 8.150 nan 0.000 0.446 331 H N -1.510 117.552 119.070 -0.014 0.000 2.546 331 H HA 0.100 4.649 4.556 -0.011 0.000 0.277 331 H C 0.796 176.115 175.328 -0.015 0.000 1.004 331 H CA 0.904 56.946 56.048 -0.009 0.000 1.231 331 H CB -0.219 29.539 29.762 -0.006 0.000 1.382 331 H HN 0.364 nan 8.280 nan 0.000 0.580 332 R N 1.028 121.302 120.500 -0.377 0.000 2.568 332 R HA 0.153 4.487 4.340 -0.011 0.000 0.288 332 R C 1.835 178.028 176.300 -0.179 0.000 1.077 332 R CA -0.261 55.690 56.100 -0.248 0.000 1.102 332 R CB -0.021 30.089 30.300 -0.316 0.000 1.278 332 R HN 0.339 nan 8.270 nan 0.000 0.560 333 L N 1.097 122.252 121.223 -0.113 0.000 2.011 333 L HA -0.319 4.015 4.340 -0.011 0.000 0.225 333 L C 1.882 178.649 176.870 -0.171 0.000 1.084 333 L CA 1.810 56.593 54.840 -0.095 0.000 0.791 333 L CB 0.008 42.076 42.059 0.015 0.000 0.898 333 L HN 0.212 nan 8.230 nan 0.000 0.440 334 E N -0.347 119.795 120.200 -0.098 0.000 2.153 334 E HA -0.260 4.083 4.350 -0.011 0.000 0.194 334 E C 2.088 178.603 176.600 -0.142 0.000 0.988 334 E CA 1.169 57.516 56.400 -0.089 0.000 0.811 334 E CB -0.139 29.541 29.700 -0.035 0.000 0.746 334 E HN 0.310 nan 8.360 nan 0.000 0.466 335 K N 0.796 121.101 120.400 -0.158 0.000 2.228 335 K HA 0.005 4.319 4.320 -0.011 0.000 0.202 335 K C 1.602 178.037 176.600 -0.275 0.000 1.051 335 K CA 0.482 56.674 56.287 -0.158 0.000 0.960 335 K CB 0.008 32.439 32.500 -0.114 0.000 0.743 335 K HN -0.026 nan 8.250 nan 0.000 0.458 336 N N 0.744 119.175 118.700 -0.448 0.000 2.142 336 N HA -0.119 4.615 4.740 -0.011 0.000 0.186 336 N C 1.246 175.996 175.510 -1.266 0.000 1.023 336 N CA 1.151 53.690 53.050 -0.852 0.000 0.852 336 N CB -0.064 37.811 38.487 -1.019 0.000 0.998 336 N HN 0.191 nan 8.380 nan 0.000 0.424 337 K N 0.764 120.599 120.400 -0.942 0.000 2.160 337 K HA -0.046 4.267 4.320 -0.011 0.000 0.206 337 K C 1.980 178.514 176.600 -0.111 0.000 1.047 337 K CA 1.181 57.248 56.287 -0.368 0.000 0.930 337 K CB -0.128 32.362 32.500 -0.018 0.000 0.720 337 K HN 0.154 nan 8.250 nan 0.000 0.450 338 A N 1.398 124.126 122.820 -0.153 0.000 1.902 338 A HA -0.135 4.178 4.320 -0.011 0.000 0.217 338 A C 2.109 179.687 177.584 -0.009 0.000 1.181 338 A CA 1.245 53.253 52.037 -0.049 0.000 0.623 338 A CB -0.546 18.423 19.000 -0.052 0.000 0.818 338 A HN 0.151 nan 8.150 nan 0.000 0.443 339 L N -1.945 119.252 121.223 -0.043 0.000 2.056 339 L HA -0.183 4.151 4.340 -0.011 0.000 0.207 339 L C 2.748 179.799 176.870 0.302 0.000 1.078 339 L CA 0.932 55.862 54.840 0.150 0.000 0.749 339 L CB -0.619 41.506 42.059 0.109 0.000 0.901 339 L HN 0.548 nan 8.230 nan 0.000 0.433 340 W N 0.705 122.127 121.300 0.204 0.000 2.335 340 W HA -0.192 4.462 4.660 -0.010 0.000 0.311 340 W C 2.591 179.219 176.519 0.181 0.000 1.213 340 W CA 1.035 58.509 57.345 0.215 0.000 1.274 340 W CB -0.943 28.638 29.460 0.202 0.000 1.148 340 W HN 0.194 nan 8.180 nan 0.000 0.498 341 E N -0.370 120.052 120.200 0.371 0.000 2.106 341 E HA -0.122 4.221 4.350 -0.011 0.000 0.192 341 E C 2.140 178.856 176.600 0.194 0.000 0.984 341 E CA 2.085 58.637 56.400 0.255 0.000 0.806 341 E CB -0.315 29.488 29.700 0.172 0.000 0.750 341 E HN 0.002 nan 8.360 nan 0.000 0.458 342 T N -1.019 113.563 114.554 0.047 0.000 2.852 342 T HA -0.047 4.296 4.350 -0.011 0.000 0.256 342 T C 0.806 175.330 174.700 -0.292 0.000 1.038 342 T CA 1.060 63.032 62.100 -0.213 0.000 1.141 342 T CB -0.241 68.317 68.868 -0.518 0.000 0.869 342 T HN 0.188 nan 8.240 nan 0.000 0.439 343 Y N 0.518 120.914 120.300 0.161 0.000 2.458 343 Y HA 0.433 4.977 4.550 -0.011 0.000 0.256 343 Y C 1.764 177.772 175.900 0.180 0.000 1.159 343 Y CA -0.644 57.546 58.100 0.150 0.000 1.261 343 Y CB -0.174 38.372 38.460 0.142 0.000 1.119 343 Y HN 0.295 nan 8.280 nan 0.000 0.524 344 G N 0.661 109.656 108.800 0.325 0.000 2.305 344 G HA2 -0.341 3.613 3.960 -0.011 0.000 0.287 344 G HA3 -0.341 3.613 3.960 -0.011 0.000 0.287 344 G C 0.933 176.058 174.900 0.375 0.000 1.036 344 G CA 0.722 46.008 45.100 0.310 0.000 0.887 344 G HN 0.482 nan 8.290 nan 0.000 0.505 345 S N -1.246 114.731 115.700 0.461 0.000 2.631 345 S HA 0.505 4.969 4.470 -0.011 0.000 0.217 345 S C 1.297 176.272 174.600 0.626 0.000 0.958 345 S CA 0.579 59.070 58.200 0.485 0.000 0.920 345 S CB 0.875 64.356 63.200 0.468 0.000 0.776 345 S HN 1.421 nan 8.310 nan 0.000 0.517 346 G N 0.583 109.660 108.800 0.461 0.000 2.552 346 G HA2 0.408 4.362 3.960 -0.011 0.000 0.318 346 G HA3 0.408 4.362 3.960 -0.011 0.000 0.318 346 G C 0.540 175.711 174.900 0.450 0.000 1.240 346 G CA -0.634 44.520 45.100 0.090 0.000 1.002 346 G HN 0.453 nan 8.290 nan 0.000 0.493 347 W N -0.316 121.012 121.300 0.047 0.000 2.465 347 W HA 0.430 5.083 4.660 -0.011 0.000 0.268 347 W C -0.063 176.857 176.519 0.668 0.000 1.242 347 W CA 0.665 58.241 57.345 0.384 0.000 1.248 347 W CB -0.483 28.904 29.460 -0.122 0.000 1.118 347 W HN 0.759 nan 8.180 nan 0.000 0.587 348 A N 0.912 123.489 122.820 -0.405 0.000 2.590 348 A HA 0.498 4.812 4.320 -0.011 0.000 0.294 348 A C -0.518 176.968 177.584 -0.162 0.000 1.046 348 A CA -0.046 51.801 52.037 -0.318 0.000 0.684 348 A CB 0.691 19.072 19.000 -1.032 0.000 1.279 348 A HN 0.180 nan 8.150 nan 0.000 0.415 349 T N -1.536 112.965 114.554 -0.088 0.000 2.950 349 T HA 0.590 4.933 4.350 -0.011 0.000 0.288 349 T C 1.311 175.714 174.700 -0.495 0.000 1.035 349 T CA 0.264 62.304 62.100 -0.099 0.000 1.028 349 T CB 1.353 70.274 68.868 0.089 0.000 1.109 349 T HN 1.802 nan 8.240 nan 0.000 0.514 350 S N -0.083 114.987 115.700 -1.049 0.000 2.419 350 S HA -0.158 4.306 4.470 -0.011 0.000 0.233 350 S C 1.453 175.587 174.600 -0.777 0.000 1.016 350 S CA 0.626 57.927 58.200 -1.499 0.000 0.974 350 S CB -1.166 61.115 63.200 -1.531 0.000 0.786 350 S HN 0.731 nan 8.310 nan 0.000 0.492 351 Y N 1.886 121.953 120.300 -0.388 0.000 2.569 351 Y HA 0.250 4.794 4.550 -0.011 0.000 0.293 351 Y C 2.522 178.239 175.900 -0.305 0.000 1.144 351 Y CA 0.148 58.107 58.100 -0.235 0.000 1.321 351 Y CB -0.712 37.683 38.460 -0.108 0.000 0.982 351 Y HN 0.455 nan 8.280 nan 0.000 0.558 352 A N -0.406 122.168 122.820 -0.409 0.000 2.218 352 A HA 0.280 4.593 4.320 -0.011 0.000 0.209 352 A C 2.332 179.592 177.584 -0.540 0.000 1.168 352 A CA 0.716 52.218 52.037 -0.892 0.000 0.804 352 A CB -0.706 17.673 19.000 -1.035 0.000 0.834 352 A HN 0.326 nan 8.150 nan 0.000 0.482 353 A N 1.437 124.060 122.820 -0.328 0.000 1.986 353 A HA -0.233 4.081 4.320 -0.011 0.000 0.220 353 A C 1.912 179.407 177.584 -0.147 0.000 1.171 353 A CA 1.795 53.717 52.037 -0.192 0.000 0.640 353 A CB -0.552 18.345 19.000 -0.172 0.000 0.811 353 A HN 0.805 nan 8.150 nan 0.000 0.451 354 E N -2.173 117.940 120.200 -0.145 0.000 2.110 354 E HA -0.244 4.099 4.350 -0.011 0.000 0.193 354 E C 1.920 178.499 176.600 -0.036 0.000 0.988 354 E CA 1.506 57.868 56.400 -0.062 0.000 0.804 354 E CB -0.500 29.201 29.700 0.001 0.000 0.745 354 E HN 0.675 nan 8.360 nan 0.000 0.458 355 Y N 1.268 121.395 120.300 -0.288 0.000 2.269 355 Y HA 0.044 4.587 4.550 -0.011 0.000 0.294 355 Y C 0.330 176.143 175.900 -0.145 0.000 1.120 355 Y CA 1.240 59.200 58.100 -0.234 0.000 1.159 355 Y CB 0.630 38.828 38.460 -0.436 0.000 1.024 355 Y HN 0.035 nan 8.280 nan 0.000 0.532 356 D N 0.092 120.451 120.400 -0.068 0.000 2.468 356 D HA 0.210 4.843 4.640 -0.011 0.000 0.272 356 D C -2.184 174.113 176.300 -0.006 0.000 1.221 356 D CA -2.254 51.742 54.000 -0.005 0.000 0.860 356 D CB 0.998 41.911 40.800 0.188 0.000 1.190 356 D HN 0.036 nan 8.370 nan 0.000 0.509 357 P HA -0.096 nan 4.420 nan 0.000 0.219 357 P C 1.008 178.286 177.300 -0.037 0.000 1.150 357 P CA 0.704 63.777 63.100 -0.045 0.000 0.814 357 P CB 0.660 32.326 31.700 -0.057 0.000 0.787 358 E N -0.026 120.162 120.200 -0.020 0.000 2.106 358 E HA -0.144 4.199 4.350 -0.011 0.000 0.192 358 E C 1.493 178.095 176.600 0.002 0.000 0.984 358 E CA 1.224 57.612 56.400 -0.019 0.000 0.806 358 E CB -0.295 29.403 29.700 -0.003 0.000 0.750 358 E HN 0.321 nan 8.360 nan 0.000 0.458 359 D N -0.649 119.808 120.400 0.095 0.000 3.154 359 D HA 0.159 4.792 4.640 -0.011 0.000 0.278 359 D C 1.751 178.271 176.300 0.367 0.000 1.460 359 D CA 1.274 55.408 54.000 0.224 0.000 1.114 359 D CB -0.280 40.684 40.800 0.273 0.000 1.151 359 D HN -0.021 nan 8.370 nan 0.000 0.376 360 A N 0.438 123.542 122.820 0.474 0.000 1.940 360 A HA -0.004 4.310 4.320 -0.011 0.000 0.219 360 A C 2.269 180.012 177.584 0.263 0.000 1.176 360 A CA 2.286 54.573 52.037 0.416 0.000 0.631 360 A CB -1.467 17.704 19.000 0.284 0.000 0.814 360 A HN 0.384 nan 8.150 nan 0.000 0.446 361 G N 0.347 109.225 108.800 0.129 0.000 2.475 361 G HA2 -0.280 3.674 3.960 -0.011 0.000 0.220 361 G HA3 -0.280 3.674 3.960 -0.011 0.000 0.220 361 G C 1.493 176.473 174.900 0.134 0.000 1.125 361 G CA 1.334 46.476 45.100 0.070 0.000 0.755 361 G HN 0.766 nan 8.290 nan 0.000 0.565 362 K N -1.754 118.606 120.400 -0.066 0.000 2.402 362 K HA 0.207 4.520 4.320 -0.011 0.000 0.203 362 K C 0.973 177.315 176.600 -0.430 0.000 1.077 362 K CA -0.401 55.669 56.287 -0.361 0.000 1.051 362 K CB 0.120 32.166 32.500 -0.756 0.000 0.907 362 K HN 0.490 nan 8.250 nan 0.000 0.554 363 W N 2.286 123.707 121.300 0.203 0.000 2.846 363 W HA 0.296 4.949 4.660 -0.011 0.000 0.391 363 W C -0.239 176.556 176.519 0.460 0.000 1.011 363 W CA -1.437 56.045 57.345 0.229 0.000 1.832 363 W CB 0.416 30.040 29.460 0.274 0.000 1.151 363 W HN -0.100 nan 8.180 nan 0.000 0.582 364 F N 1.222 121.437 119.950 0.443 0.000 2.595 364 F HA 0.624 5.144 4.527 -0.011 0.000 0.359 364 F C 0.625 176.556 175.800 0.219 0.000 1.147 364 F CA 0.645 58.673 58.000 0.046 0.000 1.341 364 F CB -0.020 38.903 39.000 -0.128 0.000 1.104 364 F HN -0.030 nan 8.300 nan 0.000 0.603 365 G N 1.540 110.382 108.800 0.070 0.000 2.552 365 G HA2 0.439 4.393 3.960 -0.011 0.000 0.137 365 G HA3 0.439 4.393 3.960 -0.011 0.000 0.137 365 G C -0.268 174.055 174.900 -0.963 0.000 1.135 365 G CA -0.247 44.807 45.100 -0.075 0.000 1.047 365 G HN 1.075 nan 8.290 nan 0.000 0.501 366 G N -0.499 107.053 108.800 -2.081 0.000 2.630 366 G HA2 0.488 4.441 3.960 -0.011 0.000 0.223 366 G HA3 0.488 4.441 3.960 -0.011 0.000 0.223 366 G C 0.307 174.518 174.900 -1.150 0.000 1.434 366 G CA 0.959 44.620 45.100 -2.398 0.000 1.057 366 G HN 1.373 nan 8.290 nan 0.000 0.570 367 S N -0.817 114.439 115.700 -0.740 0.000 2.548 367 S HA 0.443 4.906 4.470 -0.011 0.000 0.277 367 S C 0.971 175.271 174.600 -0.499 0.000 1.315 367 S CA 0.208 57.951 58.200 -0.762 0.000 1.050 367 S CB 1.098 63.963 63.200 -0.558 0.000 0.918 367 S HN 1.018 nan 8.310 nan 0.000 0.497 368 A N 3.540 126.032 122.820 -0.546 0.000 2.348 368 A HA 0.328 4.642 4.320 -0.011 0.000 0.224 368 A C 0.968 178.423 177.584 -0.216 0.000 1.227 368 A CA 0.356 52.208 52.037 -0.308 0.000 0.885 368 A CB -0.032 18.727 19.000 -0.402 0.000 0.933 368 A HN 1.458 nan 8.150 nan 0.000 0.506 369 V N -2.785 117.006 119.914 -0.205 0.000 3.111 369 V HA 0.152 4.266 4.120 -0.011 0.000 0.343 369 V C 0.704 176.884 176.094 0.143 0.000 1.417 369 V CA 0.507 62.812 62.300 0.008 0.000 1.142 369 V CB -0.507 31.396 31.823 0.133 0.000 1.114 369 V HN 0.363 nan 8.190 nan 0.000 0.520 370 D N 1.995 122.474 120.400 0.131 0.000 2.221 370 D HA -0.262 4.372 4.640 -0.011 0.000 0.204 370 D C 1.513 178.087 176.300 0.456 0.000 0.982 370 D CA 1.850 56.053 54.000 0.338 0.000 0.857 370 D CB -0.503 40.490 40.800 0.320 0.000 0.934 370 D HN 0.633 nan 8.370 nan 0.000 0.475 371 N N 0.141 119.004 118.700 0.271 0.000 2.383 371 N HA -0.098 4.635 4.740 -0.011 0.000 0.192 371 N C 0.561 176.132 175.510 0.101 0.000 1.141 371 N CA 0.235 53.314 53.050 0.048 0.000 0.851 371 N CB -0.063 38.377 38.487 -0.078 0.000 0.976 371 N HN 0.376 nan 8.380 nan 0.000 0.465 372 Q N -0.380 119.618 119.800 0.330 0.000 2.135 372 Q HA 0.386 4.719 4.340 -0.011 0.000 0.222 372 Q C -0.175 176.177 176.000 0.587 0.000 0.808 372 Q CA -0.406 55.675 55.803 0.464 0.000 1.049 372 Q CB 1.248 30.234 28.738 0.413 0.000 1.168 372 Q HN 0.386 nan 8.270 nan 0.000 0.483 373 A N 0.511 123.666 122.820 0.558 0.000 2.296 373 A HA 0.380 4.694 4.320 -0.011 0.000 0.264 373 A C 0.561 178.276 177.584 0.219 0.000 1.097 373 A CA -0.259 52.043 52.037 0.442 0.000 0.811 373 A CB 0.380 19.669 19.000 0.482 0.000 1.072 373 A HN 0.414 nan 8.150 nan 0.000 0.495 374 L N -0.336 120.954 121.223 0.112 0.000 2.700 374 L HA 0.293 4.626 4.340 -0.011 0.000 0.234 374 L C -1.045 175.630 176.870 -0.325 0.000 1.156 374 L CA 0.142 54.872 54.840 -0.183 0.000 0.946 374 L CB -0.379 41.507 42.059 -0.289 0.000 1.216 374 L HN 0.532 nan 8.230 nan 0.000 0.493 375 F N -0.420 119.489 119.950 -0.069 0.000 2.577 375 F HA 0.316 4.837 4.527 -0.011 0.000 0.318 375 F C 0.375 176.121 175.800 -0.090 0.000 1.065 375 F CA -1.606 56.391 58.000 -0.005 0.000 0.929 375 F CB 1.197 40.324 39.000 0.212 0.000 1.237 375 F HN -0.062 nan 8.300 nan 0.000 0.468 376 D N 0.040 120.485 120.400 0.075 0.000 2.414 376 D HA 0.078 4.712 4.640 -0.011 0.000 0.251 376 D C 0.725 177.115 176.300 0.151 0.000 1.252 376 D CA -0.230 53.751 54.000 -0.031 0.000 0.999 376 D CB 0.255 41.025 40.800 -0.051 0.000 1.093 376 D HN 0.267 nan 8.370 nan 0.000 0.515 377 F N -0.914 119.180 119.950 0.239 0.000 2.449 377 F HA -0.013 4.508 4.527 -0.011 0.000 0.299 377 F C 1.817 177.681 175.800 0.107 0.000 1.092 377 F CA 0.753 58.862 58.000 0.182 0.000 1.446 377 F CB -0.556 38.540 39.000 0.160 0.000 1.084 377 F HN 0.217 nan 8.300 nan 0.000 0.567 378 K N -0.512 120.031 120.400 0.238 0.000 2.373 378 K HA 0.331 4.645 4.320 -0.011 0.000 0.202 378 K C 1.430 178.096 176.600 0.109 0.000 1.025 378 K CA 0.702 57.069 56.287 0.133 0.000 1.115 378 K CB 0.331 32.878 32.500 0.078 0.000 0.858 378 K HN 0.259 nan 8.250 nan 0.000 0.525 379 G N 2.348 111.213 108.800 0.107 0.000 2.141 379 G HA2 -0.281 3.673 3.960 -0.011 0.000 0.242 379 G HA3 -0.281 3.673 3.960 -0.011 0.000 0.242 379 G C -0.163 175.036 174.900 0.499 0.000 0.982 379 G CA -0.188 44.965 45.100 0.089 0.000 0.662 379 G HN 0.276 nan 8.290 nan 0.000 0.527 380 R N 1.246 121.962 120.500 0.359 0.000 2.297 380 R HA 0.425 4.759 4.340 -0.011 0.000 0.308 380 R C -2.369 174.083 176.300 0.253 0.000 1.029 380 R CA -1.727 54.550 56.100 0.294 0.000 0.929 380 R CB 1.251 31.596 30.300 0.075 0.000 1.046 380 R HN 0.157 nan 8.270 nan 0.000 0.461 381 P HA 0.009 nan 4.420 nan 0.000 0.271 381 P C -0.380 176.770 177.300 -0.251 0.000 1.220 381 P CA 0.204 63.076 63.100 -0.381 0.000 0.768 381 P CB 0.696 32.197 31.700 -0.332 0.000 0.848 382 L N 6.177 127.189 121.223 -0.352 0.000 2.439 382 L HA 0.201 4.535 4.340 -0.011 0.000 0.261 382 L C -0.577 176.195 176.870 -0.164 0.000 1.153 382 L CA -1.922 52.759 54.840 -0.265 0.000 0.808 382 L CB 0.374 42.193 42.059 -0.401 0.000 1.126 382 L HN 0.252 nan 8.230 nan 0.000 0.460 383 P HA -0.136 nan 4.420 nan 0.000 0.222 383 P C 1.289 178.596 177.300 0.012 0.000 1.147 383 P CA 1.128 64.221 63.100 -0.011 0.000 0.790 383 P CB 0.086 31.776 31.700 -0.017 0.000 0.780 384 S N -0.239 115.419 115.700 -0.071 0.000 2.474 384 S HA -0.122 4.341 4.470 -0.011 0.000 0.235 384 S C 1.902 176.407 174.600 -0.158 0.000 0.997 384 S CA 0.569 58.715 58.200 -0.089 0.000 0.949 384 S CB -1.535 61.605 63.200 -0.100 0.000 0.766 384 S HN 0.011 nan 8.310 nan 0.000 0.517 385 L N 2.281 123.395 121.223 -0.182 0.000 2.187 385 L HA -0.069 4.265 4.340 -0.011 0.000 0.213 385 L C 1.825 178.545 176.870 -0.249 0.000 1.100 385 L CA 1.758 56.445 54.840 -0.255 0.000 0.765 385 L CB -0.939 40.913 42.059 -0.345 0.000 0.904 385 L HN 0.424 nan 8.230 nan 0.000 0.437 386 H N -1.530 117.487 119.070 -0.088 0.000 2.566 386 H HA 0.071 4.620 4.556 -0.011 0.000 0.280 386 H C 2.047 177.359 175.328 -0.027 0.000 1.042 386 H CA 0.673 56.685 56.048 -0.059 0.000 1.168 386 H CB 0.248 29.991 29.762 -0.031 0.000 1.340 386 H HN 0.302 nan 8.280 nan 0.000 0.597 387 V N 0.227 120.087 119.914 -0.090 0.000 2.427 387 V HA -0.236 3.878 4.120 -0.011 0.000 0.248 387 V C 1.779 177.773 176.094 -0.165 0.000 1.051 387 V CA 1.383 63.599 62.300 -0.140 0.000 1.048 387 V CB -0.581 31.049 31.823 -0.321 0.000 0.666 387 V HN 0.150 nan 8.190 nan 0.000 0.456 388 F N 0.693 120.608 119.950 -0.059 0.000 2.161 388 F HA -0.179 4.341 4.527 -0.012 0.000 0.300 388 F C 2.539 178.285 175.800 -0.089 0.000 1.089 388 F CA 2.072 60.031 58.000 -0.068 0.000 1.282 388 F CB -0.685 38.255 39.000 -0.099 0.000 1.010 388 F HN 0.270 nan 8.300 nan 0.000 0.485 389 Q N -1.575 118.228 119.800 0.005 0.000 2.061 389 Q HA -0.123 4.210 4.340 -0.011 0.000 0.195 389 Q C 1.992 177.919 176.000 -0.122 0.000 0.967 389 Q CA 1.103 56.835 55.803 -0.117 0.000 0.829 389 Q CB -0.476 28.100 28.738 -0.271 0.000 0.900 389 Q HN 0.374 nan 8.270 nan 0.000 0.450 390 Y N 0.729 121.032 120.300 0.004 0.000 2.569 390 Y HA -0.152 4.391 4.550 -0.011 0.000 0.293 390 Y C 2.282 178.131 175.900 -0.084 0.000 1.144 390 Y CA 0.681 58.752 58.100 -0.047 0.000 1.321 390 Y CB -0.711 37.703 38.460 -0.077 0.000 0.982 390 Y HN 0.060 nan 8.280 nan 0.000 0.558 391 V N -2.870 117.070 119.914 0.045 0.000 2.626 391 V HA -0.178 3.935 4.120 -0.011 0.000 0.252 391 V C 1.680 177.750 176.094 -0.041 0.000 1.067 391 V CA 1.947 64.226 62.300 -0.034 0.000 1.081 391 V CB -0.301 31.474 31.823 -0.079 0.000 0.686 391 V HN 0.190 nan 8.190 nan 0.000 0.468 392 D N 1.485 121.878 120.400 -0.012 0.000 2.123 392 D HA -0.081 4.552 4.640 -0.011 0.000 0.200 392 D C 2.387 178.688 176.300 0.001 0.000 0.976 392 D CA 2.379 56.370 54.000 -0.014 0.000 0.831 392 D CB -0.027 40.772 40.800 -0.002 0.000 0.974 392 D HN 0.757 nan 8.370 nan 0.000 0.469 393 T N -3.153 111.422 114.554 0.034 0.000 2.999 393 T HA 0.440 4.783 4.350 -0.011 0.000 0.247 393 T C 1.073 175.796 174.700 0.039 0.000 1.012 393 T CA 0.574 62.701 62.100 0.045 0.000 1.048 393 T CB 1.294 70.208 68.868 0.076 0.000 1.020 393 T HN 0.306 nan 8.240 nan 0.000 0.478 394 G N 1.505 110.338 108.800 0.056 0.000 2.663 394 G HA2 0.128 4.081 3.960 -0.011 0.000 0.686 394 G HA3 0.128 4.081 3.960 -0.011 0.000 0.686 394 G C -0.330 174.531 174.900 -0.065 0.000 1.288 394 G CA -0.521 44.549 45.100 -0.049 0.000 0.836 394 G HN 1.077 nan 8.290 nan 0.000 0.584 395 T N -0.122 114.253 114.554 -0.297 0.000 2.817 395 T HA 0.610 4.953 4.350 -0.011 0.000 0.293 395 T C -0.594 174.020 174.700 -0.144 0.000 0.964 395 T CA -0.535 61.305 62.100 -0.432 0.000 1.085 395 T CB 1.592 70.142 68.868 -0.530 0.000 0.921 395 T HN 0.433 nan 8.240 nan 0.000 0.502 396 P HA 0.123 nan 4.420 nan 0.000 0.215 396 P C 0.364 177.664 177.300 -0.000 0.000 1.157 396 P CA 1.978 65.070 63.100 -0.014 0.000 0.874 396 P CB -0.095 31.607 31.700 0.003 0.000 0.790 397 F N 0.000 119.945 119.950 -0.009 0.000 2.286 397 F HA 0.000 4.521 4.527 -0.011 0.000 0.279 397 F CA 0.000 nan 58.000 nan 0.000 1.383 397 F CB 0.000 nan 39.000 nan 0.000 1.145 397 F HN 0.000 nan 8.300 nan 0.000 0.574