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 1r8l_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 VDTGTP 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 3.956 3.960 -0.007 0.000 0.244 11 G C 0.000 174.946 174.900 0.077 0.000 0.946 11 G CA 0.000 45.134 45.100 0.056 0.000 0.502 12 L N 1.673 122.963 121.223 0.112 0.000 2.296 12 L HA 0.819 5.155 4.340 -0.007 0.000 0.286 12 L C -0.863 176.102 176.870 0.158 0.000 1.023 12 L CA -1.305 53.618 54.840 0.138 0.000 0.812 12 L CB 1.254 43.410 42.059 0.161 0.000 1.223 12 L HN 0.379 nan 8.230 nan 0.000 0.421 13 Y N 4.937 125.251 120.300 0.024 0.000 2.342 13 Y HA 0.729 5.276 4.550 -0.006 0.000 0.334 13 Y C -1.127 174.782 175.900 0.016 0.000 1.067 13 Y CA -0.583 57.508 58.100 -0.015 0.000 1.128 13 Y CB 1.521 39.967 38.460 -0.024 0.000 1.200 13 Y HN 0.373 nan 8.280 nan 0.000 0.464 14 V N 6.374 125.776 119.914 -0.853 0.000 2.577 14 V HA 0.140 4.256 4.120 -0.007 0.000 0.294 14 V C -0.716 174.896 176.094 -0.804 0.000 1.052 14 V CA -1.105 60.833 62.300 -0.602 0.000 0.891 14 V CB 1.560 33.312 31.823 -0.119 0.000 1.017 14 V HN 0.811 nan 8.190 nan 0.000 0.436 15 E N 4.789 124.570 120.200 -0.698 0.000 2.290 15 E HA 0.156 4.502 4.350 -0.007 0.000 0.277 15 E C 0.254 176.736 176.600 -0.197 0.000 1.035 15 E CA -0.495 55.680 56.400 -0.376 0.000 0.873 15 E CB 0.714 30.343 29.700 -0.117 0.000 1.029 15 E HN 0.595 nan 8.360 nan 0.000 0.419 16 K N 3.605 123.920 120.400 -0.141 0.000 2.543 16 K HA -0.061 4.255 4.320 -0.007 0.000 0.279 16 K C -0.801 175.747 176.600 -0.085 0.000 1.001 16 K CA -0.077 56.154 56.287 -0.093 0.000 1.088 16 K CB 0.432 32.895 32.500 -0.062 0.000 0.863 16 K HN 0.334 nan 8.250 nan 0.000 0.488 17 V N 5.096 124.952 119.914 -0.096 0.000 2.439 17 V HA -0.028 4.088 4.120 -0.007 0.000 0.271 17 V C 0.327 176.366 176.094 -0.090 0.000 1.040 17 V CA -0.246 61.989 62.300 -0.109 0.000 1.002 17 V CB 0.698 32.423 31.823 -0.163 0.000 1.000 17 V HN 0.867 nan 8.190 nan 0.000 0.477 18 S N 3.802 119.461 115.700 -0.069 0.000 2.488 18 S HA 0.474 4.940 4.470 -0.007 0.000 0.278 18 S C 1.198 175.767 174.600 -0.052 0.000 1.259 18 S CA 0.109 58.279 58.200 -0.050 0.000 1.061 18 S CB 0.824 64.003 63.200 -0.035 0.000 0.910 18 S HN 1.950 nan 8.310 nan 0.000 0.491 19 G N 1.260 110.035 108.800 -0.041 0.000 2.143 19 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.249 19 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.249 19 G C -0.123 174.752 174.900 -0.041 0.000 0.981 19 G CA 0.047 45.129 45.100 -0.030 0.000 0.665 19 G HN 1.015 nan 8.290 nan 0.000 0.528 20 L N 2.284 123.457 121.223 -0.083 0.000 2.513 20 L HA 0.464 4.800 4.340 -0.007 0.000 0.272 20 L C 1.412 178.258 176.870 -0.039 0.000 1.187 20 L CA -0.459 54.301 54.840 -0.133 0.000 0.895 20 L CB 0.266 42.191 42.059 -0.224 0.000 1.147 20 L HN 0.453 nan 8.230 nan 0.000 0.483 21 R N 4.105 124.627 120.500 0.037 0.000 2.594 21 R HA 0.145 4.481 4.340 -0.007 0.000 0.272 21 R C 0.473 176.841 176.300 0.114 0.000 1.074 21 R CA -0.467 55.692 56.100 0.098 0.000 1.105 21 R CB 0.407 30.803 30.300 0.161 0.000 1.008 21 R HN 0.604 nan 8.270 nan 0.000 0.472 22 K N 0.775 121.228 120.400 0.087 0.000 2.147 22 K HA -0.125 4.191 4.320 -0.007 0.000 0.205 22 K C 0.654 177.321 176.600 0.112 0.000 1.049 22 K CA 1.797 58.134 56.287 0.083 0.000 0.936 22 K CB -0.006 32.528 32.500 0.056 0.000 0.722 22 K HN 0.750 nan 8.250 nan 0.000 0.446 23 D N -0.293 120.181 120.400 0.124 0.000 2.395 23 D HA -0.059 4.577 4.640 -0.007 0.000 0.226 23 D C 0.059 176.450 176.300 0.152 0.000 1.146 23 D CA -0.494 53.576 54.000 0.117 0.000 0.830 23 D CB -0.760 40.090 40.800 0.083 0.000 0.958 23 D HN -0.064 nan 8.370 nan 0.000 0.501 24 F N 1.578 121.548 119.950 0.034 0.000 2.578 24 F HA 0.181 4.703 4.527 -0.009 0.000 0.376 24 F C 0.621 176.433 175.800 0.020 0.000 1.085 24 F CA -0.482 57.535 58.000 0.028 0.000 1.260 24 F CB 0.448 39.465 39.000 0.028 0.000 1.095 24 F HN -0.138 nan 8.300 nan 0.000 0.573 25 I N 6.827 127.174 120.570 -0.373 0.000 2.517 25 I HA 0.052 4.218 4.170 -0.007 0.000 0.285 25 I C -0.334 175.632 176.117 -0.251 0.000 1.106 25 I CA 0.132 61.262 61.300 -0.283 0.000 1.402 25 I CB 0.403 38.118 38.000 -0.475 0.000 1.399 25 I HN 0.521 nan 8.210 nan 0.000 0.535 26 K N 5.597 125.926 120.400 -0.119 0.000 2.530 26 K HA 0.463 4.779 4.320 -0.007 0.000 0.230 26 K C -0.047 176.299 176.600 -0.424 0.000 1.002 26 K CA -0.305 55.901 56.287 -0.135 0.000 1.014 26 K CB 1.666 34.163 32.500 -0.006 0.000 1.286 26 K HN 0.747 nan 8.250 nan 0.000 0.480 27 G N 0.717 109.111 108.800 -0.676 0.000 2.568 27 G HA2 0.703 4.659 3.960 -0.007 0.000 0.313 27 G HA3 0.703 4.659 3.960 -0.007 0.000 0.313 27 G C -0.794 173.988 174.900 -0.197 0.000 1.227 27 G CA -0.706 43.986 45.100 -0.680 0.000 0.979 27 G HN 0.309 nan 8.290 nan 0.000 0.486 28 V N -2.208 117.786 119.914 0.133 0.000 3.007 28 V HA 0.751 4.867 4.120 -0.007 0.000 0.311 28 V C -1.682 174.618 176.094 0.343 0.000 1.120 28 V CA -1.146 61.324 62.300 0.284 0.000 0.980 28 V CB 2.335 34.221 31.823 0.104 0.000 1.033 28 V HN 0.604 nan 8.190 nan 0.000 0.429 29 D N 2.373 122.948 120.400 0.292 0.000 2.453 29 D HA 0.450 5.086 4.640 -0.007 0.000 0.238 29 D C 0.189 176.466 176.300 -0.038 0.000 1.088 29 D CA -0.159 53.931 54.000 0.151 0.000 0.854 29 D CB 1.789 42.728 40.800 0.231 0.000 1.076 29 D HN 0.947 nan 8.370 nan 0.000 0.533 30 V N 1.685 121.544 119.914 -0.092 0.000 2.933 30 V HA 0.233 4.349 4.120 -0.007 0.000 0.374 30 V C 1.414 177.366 176.094 -0.236 0.000 1.321 30 V CA -0.403 61.765 62.300 -0.220 0.000 1.290 30 V CB 0.021 31.643 31.823 -0.335 0.000 1.346 30 V HN 0.297 nan 8.190 nan 0.000 0.560 31 S N 2.273 117.833 115.700 -0.233 0.000 2.407 31 S HA -0.212 4.254 4.470 -0.007 0.000 0.235 31 S C 2.092 176.485 174.600 -0.345 0.000 1.036 31 S CA 2.217 60.258 58.200 -0.265 0.000 1.013 31 S CB -0.273 62.761 63.200 -0.278 0.000 0.820 31 S HN 1.048 nan 8.310 nan 0.000 0.476 32 S N 0.852 116.237 115.700 -0.526 0.000 2.561 32 S HA 0.089 4.555 4.470 -0.007 0.000 0.225 32 S C 1.581 175.950 174.600 -0.385 0.000 0.977 32 S CA 0.113 57.935 58.200 -0.629 0.000 0.926 32 S CB -0.466 61.881 63.200 -1.422 0.000 0.769 32 S HN 0.326 nan 8.310 nan 0.000 0.533 33 I N 1.644 122.030 120.570 -0.307 0.000 2.194 33 I HA -0.159 4.007 4.170 -0.007 0.000 0.246 33 I C 1.768 177.820 176.117 -0.108 0.000 1.093 33 I CA 1.143 62.309 61.300 -0.224 0.000 1.355 33 I CB -0.407 37.445 38.000 -0.246 0.000 1.046 33 I HN 0.241 nan 8.210 nan 0.000 0.413 34 I N 0.684 121.202 120.570 -0.087 0.000 2.202 34 I HA -0.203 3.964 4.170 -0.007 0.000 0.242 34 I C 2.543 178.646 176.117 -0.023 0.000 1.091 34 I CA 1.659 62.934 61.300 -0.043 0.000 1.368 34 I CB -1.079 36.897 38.000 -0.040 0.000 1.058 34 I HN 0.277 nan 8.210 nan 0.000 0.410 35 A N 0.049 122.856 122.820 -0.022 0.000 1.902 35 A HA -0.151 4.165 4.320 -0.007 0.000 0.217 35 A C 2.331 179.943 177.584 0.047 0.000 1.181 35 A CA 1.447 53.514 52.037 0.050 0.000 0.623 35 A CB -0.937 18.111 19.000 0.080 0.000 0.818 35 A HN 0.392 nan 8.150 nan 0.000 0.443 36 L N -0.793 120.447 121.223 0.028 0.000 2.046 36 L HA -0.213 4.123 4.340 -0.007 0.000 0.208 36 L C 2.626 179.520 176.870 0.039 0.000 1.077 36 L CA 1.655 56.543 54.840 0.080 0.000 0.747 36 L CB -0.624 41.513 42.059 0.129 0.000 0.896 36 L HN 0.496 nan 8.230 nan 0.000 0.432 37 E N 0.094 120.307 120.200 0.022 0.000 2.077 37 E HA -0.227 4.119 4.350 -0.007 0.000 0.193 37 E C 1.949 178.492 176.600 -0.096 0.000 0.989 37 E CA 1.183 57.583 56.400 -0.001 0.000 0.800 37 E CB -0.013 29.689 29.700 0.003 0.000 0.746 37 E HN 0.541 nan 8.360 nan 0.000 0.452 38 E N 0.216 120.324 120.200 -0.153 0.000 2.338 38 E HA -0.058 4.288 4.350 -0.007 0.000 0.197 38 E C 1.541 177.694 176.600 -0.745 0.000 1.007 38 E CA 0.438 56.630 56.400 -0.346 0.000 0.849 38 E CB 0.144 29.694 29.700 -0.251 0.000 0.774 38 E HN 0.024 nan 8.360 nan 0.000 0.506 39 S N -0.612 114.807 115.700 -0.467 0.000 2.575 39 S HA 0.151 4.617 4.470 -0.007 0.000 0.215 39 S C 1.343 175.830 174.600 -0.189 0.000 0.966 39 S CA 0.477 58.444 58.200 -0.389 0.000 0.911 39 S CB 0.819 63.997 63.200 -0.037 0.000 0.780 39 S HN 0.515 nan 8.310 nan 0.000 0.514 40 G N 0.924 109.627 108.800 -0.163 0.000 2.176 40 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.232 40 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.232 40 G C 0.160 175.030 174.900 -0.050 0.000 0.986 40 G CA -0.092 44.956 45.100 -0.087 0.000 0.643 40 G HN 0.389 nan 8.290 nan 0.000 0.522 41 V N 1.188 121.080 119.914 -0.037 0.000 2.740 41 V HA 0.557 4.673 4.120 -0.007 0.000 0.303 41 V C 0.843 176.882 176.094 -0.092 0.000 1.054 41 V CA 0.689 62.950 62.300 -0.065 0.000 1.106 41 V CB 1.274 33.078 31.823 -0.031 0.000 0.957 41 V HN 1.376 nan 8.190 nan 0.000 0.486 42 A N 4.563 127.252 122.820 -0.218 0.000 2.454 42 A HA 0.920 5.236 4.320 -0.007 0.000 0.302 42 A C -1.274 176.013 177.584 -0.496 0.000 1.079 42 A CA -0.487 51.414 52.037 -0.227 0.000 0.731 42 A CB 1.256 20.119 19.000 -0.228 0.000 1.299 42 A HN 0.551 nan 8.150 nan 0.000 0.413 43 F N 0.177 119.944 119.950 -0.305 0.000 2.522 43 F HA 0.735 5.258 4.527 -0.006 0.000 0.324 43 F C -0.323 175.271 175.800 -0.343 0.000 1.077 43 F CA -0.235 57.644 58.000 -0.201 0.000 0.944 43 F CB 1.654 40.507 39.000 -0.245 0.000 1.175 43 F HN 0.568 nan 8.300 nan 0.000 0.468 44 Y N 0.182 120.640 120.300 0.263 0.000 2.805 44 Y HA 0.476 5.022 4.550 -0.007 0.000 0.321 44 Y C 0.052 176.091 175.900 0.230 0.000 1.203 44 Y CA -1.184 57.032 58.100 0.192 0.000 1.165 44 Y CB 0.819 39.351 38.460 0.119 0.000 1.371 44 Y HN 0.564 nan 8.280 nan 0.000 0.564 45 N N -0.980 117.919 118.700 0.332 0.000 2.966 45 N HA 0.175 4.911 4.740 -0.007 0.000 0.314 45 N C 0.300 175.898 175.510 0.148 0.000 1.397 45 N CA -0.550 52.627 53.050 0.212 0.000 0.776 45 N CB 0.629 39.211 38.487 0.158 0.000 1.576 45 N HN 0.560 nan 8.380 nan 0.000 0.592 46 E N 0.547 120.806 120.200 0.098 0.000 2.068 46 E HA -0.189 4.157 4.350 -0.007 0.000 0.207 46 E C 1.629 178.266 176.600 0.062 0.000 1.032 46 E CA 2.077 58.517 56.400 0.065 0.000 0.839 46 E CB -0.743 29.007 29.700 0.084 0.000 0.758 46 E HN 0.665 nan 8.360 nan 0.000 0.457 47 S N -0.771 114.974 115.700 0.075 0.000 2.419 47 S HA -0.072 4.394 4.470 -0.007 0.000 0.235 47 S C 1.624 176.263 174.600 0.064 0.000 1.019 47 S CA 1.314 59.553 58.200 0.064 0.000 0.982 47 S CB -0.121 63.120 63.200 0.069 0.000 0.789 47 S HN 0.615 nan 8.310 nan 0.000 0.490 48 G N 1.343 110.201 108.800 0.098 0.000 2.163 48 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.213 48 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.213 48 G C -0.124 174.895 174.900 0.200 0.000 0.991 48 G CA 0.007 45.151 45.100 0.074 0.000 0.653 48 G HN 0.649 nan 8.290 nan 0.000 0.518 49 K N 0.606 121.152 120.400 0.244 0.000 2.143 49 K HA 0.655 4.971 4.320 -0.007 0.000 0.272 49 K C 0.190 176.970 176.600 0.301 0.000 1.001 49 K CA -0.866 55.580 56.287 0.266 0.000 0.915 49 K CB 1.766 34.352 32.500 0.143 0.000 1.047 49 K HN 0.068 nan 8.250 nan 0.000 0.458 50 K N 2.068 122.582 120.400 0.189 0.000 2.484 50 K HA -0.123 4.193 4.320 -0.007 0.000 0.280 50 K C -0.713 175.856 176.600 -0.051 0.000 1.013 50 K CA 0.711 56.894 56.287 -0.175 0.000 1.029 50 K CB 0.427 32.827 32.500 -0.166 0.000 0.902 50 K HN 0.706 nan 8.250 nan 0.000 0.481 51 Q N 2.934 122.697 119.800 -0.062 0.000 2.426 51 Q HA 0.078 4.414 4.340 -0.007 0.000 0.278 51 Q C -1.698 174.315 176.000 0.022 0.000 1.007 51 Q CA -0.907 54.905 55.803 0.015 0.000 0.850 51 Q CB 1.456 30.235 28.738 0.067 0.000 1.427 51 Q HN 0.616 nan 8.270 nan 0.000 0.391 52 D N 2.774 123.192 120.400 0.029 0.000 2.487 52 D HA -0.051 4.585 4.640 -0.007 0.000 0.243 52 D C 0.933 177.242 176.300 0.016 0.000 1.154 52 D CA 0.399 54.423 54.000 0.039 0.000 0.876 52 D CB 0.703 41.547 40.800 0.073 0.000 1.161 52 D HN 0.721 nan 8.370 nan 0.000 0.478 53 I N 3.642 124.141 120.570 -0.118 0.000 2.264 53 I HA -0.293 3.873 4.170 -0.007 0.000 0.248 53 I C 1.484 177.439 176.117 -0.270 0.000 1.111 53 I CA 1.138 62.250 61.300 -0.314 0.000 1.382 53 I CB -0.013 37.452 38.000 -0.892 0.000 1.060 53 I HN 0.369 nan 8.210 nan 0.000 0.418 54 F N 1.097 120.969 119.950 -0.129 0.000 2.171 54 F HA -0.222 4.301 4.527 -0.007 0.000 0.300 54 F C 2.523 178.294 175.800 -0.047 0.000 1.090 54 F CA 1.708 59.654 58.000 -0.091 0.000 1.293 54 F CB -0.485 38.456 39.000 -0.098 0.000 1.013 54 F HN -0.004 nan 8.300 nan 0.000 0.486 55 K N -0.043 120.434 120.400 0.129 0.000 2.097 55 K HA -0.131 4.185 4.320 -0.007 0.000 0.205 55 K C 1.897 178.535 176.600 0.063 0.000 1.050 55 K CA 1.733 58.069 56.287 0.081 0.000 0.938 55 K CB -0.231 32.309 32.500 0.066 0.000 0.718 55 K HN 0.149 nan 8.250 nan 0.000 0.442 56 T N 1.821 116.417 114.554 0.070 0.000 2.746 56 T HA -0.116 4.230 4.350 -0.007 0.000 0.267 56 T C 1.641 176.385 174.700 0.073 0.000 1.039 56 T CA 0.866 63.025 62.100 0.099 0.000 1.142 56 T CB -0.093 68.891 68.868 0.192 0.000 0.866 56 T HN 0.056 nan 8.240 nan 0.000 0.444 57 L N 1.147 122.389 121.223 0.032 0.000 2.083 57 L HA 0.011 4.347 4.340 -0.007 0.000 0.209 57 L C 2.365 179.221 176.870 -0.023 0.000 1.083 57 L CA 1.610 56.442 54.840 -0.014 0.000 0.752 57 L CB -0.855 41.138 42.059 -0.109 0.000 0.899 57 L HN 0.116 nan 8.230 nan 0.000 0.433 58 K N 0.438 120.840 120.400 0.003 0.000 2.026 58 K HA -0.170 4.146 4.320 -0.007 0.000 0.208 58 K C 1.905 178.504 176.600 -0.001 0.000 1.048 58 K CA 1.628 57.914 56.287 -0.001 0.000 0.929 58 K CB -0.220 32.291 32.500 0.018 0.000 0.713 58 K HN 0.387 nan 8.250 nan 0.000 0.439 59 E N -0.520 119.688 120.200 0.015 0.000 2.265 59 E HA -0.119 4.227 4.350 -0.007 0.000 0.196 59 E C 1.524 178.126 176.600 0.003 0.000 0.996 59 E CA 0.852 57.258 56.400 0.010 0.000 0.832 59 E CB -0.093 29.622 29.700 0.025 0.000 0.756 59 E HN 0.445 nan 8.360 nan 0.000 0.491 60 A N 0.150 122.984 122.820 0.023 0.000 2.208 60 A HA 0.261 4.577 4.320 -0.007 0.000 0.209 60 A C 1.806 179.423 177.584 0.055 0.000 1.161 60 A CA 0.840 52.912 52.037 0.058 0.000 0.782 60 A CB -0.076 18.987 19.000 0.105 0.000 0.816 60 A HN 0.338 nan 8.150 nan 0.000 0.477 61 G N -1.875 106.926 108.800 0.001 0.000 2.179 61 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.220 61 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.220 61 G C 0.156 175.002 174.900 -0.091 0.000 0.990 61 G CA -0.043 45.056 45.100 -0.002 0.000 0.646 61 G HN 0.722 nan 8.290 nan 0.000 0.517 62 V N 1.744 121.537 119.914 -0.202 0.000 2.572 62 V HA 0.381 4.497 4.120 -0.007 0.000 0.291 62 V C 1.060 177.065 176.094 -0.149 0.000 1.039 62 V CA 0.895 63.003 62.300 -0.320 0.000 1.055 62 V CB 1.258 32.868 31.823 -0.356 0.000 0.969 62 V HN 0.649 nan 8.190 nan 0.000 0.482 63 N N 2.015 120.645 118.700 -0.117 0.000 2.160 63 N HA 0.186 4.922 4.740 -0.007 0.000 0.226 63 N C -0.740 174.733 175.510 -0.062 0.000 1.256 63 N CA -0.254 52.758 53.050 -0.063 0.000 0.890 63 N CB 0.387 38.862 38.487 -0.020 0.000 1.116 63 N HN 0.540 nan 8.380 nan 0.000 0.517 64 Y N -0.444 119.782 120.300 -0.124 0.000 2.544 64 Y HA 0.638 5.184 4.550 -0.007 0.000 0.342 64 Y C -1.287 174.654 175.900 0.068 0.000 1.062 64 Y CA -1.057 57.023 58.100 -0.033 0.000 1.023 64 Y CB 2.327 40.711 38.460 -0.128 0.000 1.308 64 Y HN -0.211 nan 8.280 nan 0.000 0.457 65 V N 4.274 124.447 119.914 0.431 0.000 2.638 65 V HA 0.548 4.664 4.120 -0.007 0.000 0.306 65 V C -0.747 175.577 176.094 0.383 0.000 1.052 65 V CA -1.006 61.512 62.300 0.363 0.000 0.885 65 V CB 2.015 33.982 31.823 0.241 0.000 0.999 65 V HN 0.684 nan 8.190 nan 0.000 0.424 66 R N 2.473 123.158 120.500 0.309 0.000 2.532 66 R HA 0.858 5.194 4.340 -0.007 0.000 0.295 66 R C -1.535 174.764 176.300 -0.001 0.000 0.968 66 R CA -0.442 55.683 56.100 0.042 0.000 0.916 66 R CB 1.973 32.151 30.300 -0.203 0.000 1.124 66 R HN 0.547 nan 8.270 nan 0.000 0.463 67 V N 5.208 125.067 119.914 -0.093 0.000 2.668 67 V HA 0.447 4.563 4.120 -0.007 0.000 0.304 67 V C -0.986 174.950 176.094 -0.264 0.000 1.071 67 V CA -0.904 61.301 62.300 -0.159 0.000 0.894 67 V CB 1.733 33.456 31.823 -0.167 0.000 1.008 67 V HN 0.920 nan 8.190 nan 0.000 0.425 68 R N 6.235 126.535 120.500 -0.333 0.000 2.539 68 R HA 0.724 5.060 4.340 -0.007 0.000 0.275 68 R C -0.928 174.933 176.300 -0.732 0.000 1.077 68 R CA -0.502 55.275 56.100 -0.538 0.000 1.097 68 R CB 1.018 30.848 30.300 -0.784 0.000 1.018 68 R HN 0.654 nan 8.270 nan 0.000 0.483 69 I N 1.758 121.885 120.570 -0.737 0.000 2.478 69 I HA 0.334 4.500 4.170 -0.007 0.000 0.287 69 I C -0.746 175.136 176.117 -0.392 0.000 1.042 69 I CA -0.739 60.223 61.300 -0.564 0.000 1.067 69 I CB 1.503 39.174 38.000 -0.549 0.000 1.233 69 I HN 0.451 nan 8.210 nan 0.000 0.431 70 W N 4.190 125.365 121.300 -0.208 0.000 2.570 70 W HA 0.361 5.018 4.660 -0.006 0.000 0.337 70 W C 0.805 177.248 176.519 -0.127 0.000 1.067 70 W CA -0.658 56.575 57.345 -0.187 0.000 1.229 70 W CB 0.912 30.208 29.460 -0.273 0.000 1.355 70 W HN 0.504 nan 8.180 nan 0.000 0.555 71 N N 1.147 119.861 118.700 0.023 0.000 2.028 71 N HA -0.186 4.550 4.740 -0.007 0.000 0.194 71 N C 0.009 175.458 175.510 -0.101 0.000 1.050 71 N CA 1.517 54.457 53.050 -0.185 0.000 0.848 71 N CB -0.043 38.123 38.487 -0.535 0.000 1.038 71 N HN 0.243 nan 8.380 nan 0.000 0.423 72 D N -0.860 119.435 120.400 -0.176 0.000 2.468 72 D HA 0.195 4.831 4.640 -0.007 0.000 0.272 72 D C -2.552 173.501 176.300 -0.412 0.000 1.221 72 D CA -1.888 52.021 54.000 -0.152 0.000 0.860 72 D CB 0.905 41.612 40.800 -0.154 0.000 1.190 72 D HN 0.078 nan 8.370 nan 0.000 0.509 73 P HA 0.054 nan 4.420 nan 0.000 0.269 73 P C -0.959 175.271 177.300 -1.783 0.000 1.601 73 P CA 0.131 62.537 63.100 -1.156 0.000 0.831 73 P CB -0.613 30.662 31.700 -0.709 0.000 1.688 74 Y N -0.360 119.223 120.300 -1.194 0.000 2.581 74 Y HA 0.320 4.866 4.550 -0.007 0.000 0.345 74 Y C 0.787 176.320 175.900 -0.611 0.000 1.036 74 Y CA -1.254 56.328 58.100 -0.863 0.000 1.042 74 Y CB 0.824 39.020 38.460 -0.440 0.000 1.289 74 Y HN -0.148 nan 8.280 nan 0.000 0.471 75 D N 0.247 120.613 120.400 -0.057 0.000 2.447 75 D HA 0.314 4.950 4.640 -0.007 0.000 0.265 75 D C 1.116 177.428 176.300 0.021 0.000 1.250 75 D CA -0.114 53.949 54.000 0.106 0.000 1.046 75 D CB 0.487 41.392 40.800 0.175 0.000 1.095 75 D HN 0.625 nan 8.370 nan 0.000 0.555 76 A N -0.186 122.654 122.820 0.033 0.000 2.024 76 A HA -0.233 4.083 4.320 -0.007 0.000 0.220 76 A C 1.641 179.209 177.584 -0.028 0.000 1.164 76 A CA 1.651 53.688 52.037 0.001 0.000 0.643 76 A CB -1.105 17.902 19.000 0.012 0.000 0.806 76 A HN 0.696 nan 8.150 nan 0.000 0.451 77 N N -1.658 117.025 118.700 -0.028 0.000 2.353 77 N HA 0.331 5.067 4.740 -0.007 0.000 0.185 77 N C 0.876 176.324 175.510 -0.103 0.000 1.098 77 N CA 0.545 53.561 53.050 -0.056 0.000 0.872 77 N CB 0.376 38.841 38.487 -0.037 0.000 0.970 77 N HN 0.578 nan 8.380 nan 0.000 0.467 78 G N 0.528 109.259 108.800 -0.115 0.000 2.144 78 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.218 78 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.218 78 G C -0.710 174.114 174.900 -0.126 0.000 0.988 78 G CA -0.661 44.334 45.100 -0.175 0.000 0.659 78 G HN 0.219 nan 8.290 nan 0.000 0.522 79 N N 1.388 119.982 118.700 -0.176 0.000 2.408 79 N HA 0.478 5.214 4.740 -0.007 0.000 0.257 79 N C 0.903 176.281 175.510 -0.220 0.000 1.064 79 N CA 0.609 53.424 53.050 -0.392 0.000 0.952 79 N CB 1.356 39.216 38.487 -1.046 0.000 1.093 79 N HN 0.490 nan 8.380 nan 0.000 0.490 80 G N 0.950 109.670 108.800 -0.135 0.000 2.414 80 G HA2 -0.068 3.888 3.960 -0.007 0.000 0.236 80 G HA3 -0.068 3.888 3.960 -0.007 0.000 0.236 80 G C 0.617 175.375 174.900 -0.237 0.000 1.293 80 G CA -0.237 44.657 45.100 -0.343 0.000 0.869 80 G HN 0.678 nan 8.290 nan 0.000 0.556 81 Y N 1.767 121.735 120.300 -0.553 0.000 2.571 81 Y HA 0.135 4.681 4.550 -0.007 0.000 0.294 81 Y C 2.059 177.681 175.900 -0.462 0.000 1.141 81 Y CA 0.062 57.728 58.100 -0.724 0.000 1.308 81 Y CB 0.110 37.665 38.460 -1.509 0.000 1.002 81 Y HN 0.999 nan 8.280 nan 0.000 0.551 82 G N -0.484 108.300 108.800 -0.028 0.000 2.512 82 G HA2 -0.035 3.921 3.960 -0.007 0.000 0.210 82 G HA3 -0.035 3.921 3.960 -0.007 0.000 0.210 82 G C 0.517 175.676 174.900 0.432 0.000 1.295 82 G CA -0.560 44.658 45.100 0.198 0.000 0.934 82 G HN 0.795 nan 8.290 nan 0.000 0.554 83 G N -1.344 107.832 108.800 0.626 0.000 2.180 83 G HA2 0.336 4.292 3.960 -0.007 0.000 0.263 83 G HA3 0.336 4.292 3.960 -0.007 0.000 0.263 83 G C 1.794 177.005 174.900 0.518 0.000 0.989 83 G CA 1.272 46.914 45.100 0.903 0.000 0.692 83 G HN 3.083 nan 8.290 nan 0.000 0.526 84 G N -0.714 108.270 108.800 0.306 0.000 2.211 84 G HA2 -0.085 3.871 3.960 -0.007 0.000 0.201 84 G HA3 -0.085 3.871 3.960 -0.007 0.000 0.201 84 G C 0.456 175.393 174.900 0.062 0.000 0.997 84 G CA 0.359 45.494 45.100 0.059 0.000 0.652 84 G HN 1.724 nan 8.290 nan 0.000 0.500 85 N N 0.206 118.992 118.700 0.142 0.000 2.714 85 N HA -0.170 4.566 4.740 -0.007 0.000 0.252 85 N C -0.228 175.272 175.510 -0.016 0.000 1.014 85 N CA 1.481 54.504 53.050 -0.045 0.000 0.735 85 N CB -1.734 36.689 38.487 -0.106 0.000 0.924 85 N HN 0.851 nan 8.380 nan 0.000 0.540 86 N N 1.651 120.365 118.700 0.025 0.000 2.420 86 N HA 0.188 4.924 4.740 -0.007 0.000 0.262 86 N C -0.088 175.362 175.510 -0.099 0.000 1.144 86 N CA -0.132 52.807 53.050 -0.186 0.000 0.952 86 N CB 0.697 38.835 38.487 -0.581 0.000 1.081 86 N HN 0.322 nan 8.380 nan 0.000 0.480 87 D N 0.617 120.988 120.400 -0.047 0.000 2.714 87 D HA 0.137 4.773 4.640 -0.007 0.000 0.278 87 D C 0.689 176.976 176.300 -0.021 0.000 1.102 87 D CA -0.801 53.214 54.000 0.025 0.000 1.108 87 D CB 0.224 41.111 40.800 0.145 0.000 1.444 87 D HN 0.132 nan 8.370 nan 0.000 0.568 88 L N 0.149 121.393 121.223 0.034 0.000 2.127 88 L HA -0.146 4.190 4.340 -0.007 0.000 0.211 88 L C 1.827 178.679 176.870 -0.031 0.000 1.089 88 L CA 1.925 56.762 54.840 -0.006 0.000 0.757 88 L CB -0.826 41.264 42.059 0.052 0.000 0.899 88 L HN 0.404 nan 8.230 nan 0.000 0.434 89 E N 0.217 120.412 120.200 -0.007 0.000 2.017 89 E HA -0.263 4.083 4.350 -0.007 0.000 0.193 89 E C 2.093 178.667 176.600 -0.043 0.000 0.997 89 E CA 1.686 58.073 56.400 -0.021 0.000 0.804 89 E CB -0.608 29.088 29.700 -0.007 0.000 0.757 89 E HN 0.563 nan 8.360 nan 0.000 0.448 90 K N 0.851 121.226 120.400 -0.042 0.000 2.147 90 K HA -0.001 4.315 4.320 -0.007 0.000 0.205 90 K C 2.250 178.787 176.600 -0.104 0.000 1.049 90 K CA 1.033 57.280 56.287 -0.066 0.000 0.936 90 K CB -0.196 32.264 32.500 -0.066 0.000 0.722 90 K HN 0.124 nan 8.250 nan 0.000 0.446 91 A N 1.566 124.311 122.820 -0.125 0.000 1.902 91 A HA -0.155 4.161 4.320 -0.007 0.000 0.217 91 A C 2.092 179.597 177.584 -0.132 0.000 1.181 91 A CA 1.313 53.256 52.037 -0.156 0.000 0.623 91 A CB -0.526 18.353 19.000 -0.200 0.000 0.818 91 A HN 0.173 nan 8.150 nan 0.000 0.443 92 I N -1.062 119.443 120.570 -0.108 0.000 2.286 92 I HA -0.260 3.906 4.170 -0.007 0.000 0.245 92 I C 2.801 178.848 176.117 -0.117 0.000 1.104 92 I CA 1.263 62.502 61.300 -0.101 0.000 1.397 92 I CB -0.450 37.505 38.000 -0.076 0.000 1.072 92 I HN 0.424 nan 8.210 nan 0.000 0.417 93 Q N 0.787 120.521 119.800 -0.111 0.000 2.030 93 Q HA -0.206 4.130 4.340 -0.007 0.000 0.204 93 Q C 2.409 178.296 176.000 -0.188 0.000 0.986 93 Q CA 1.759 57.486 55.803 -0.127 0.000 0.843 93 Q CB -0.079 28.601 28.738 -0.097 0.000 0.904 93 Q HN 0.525 nan 8.270 nan 0.000 0.420 94 I N -0.159 120.309 120.570 -0.170 0.000 2.179 94 I HA -0.214 3.952 4.170 -0.007 0.000 0.242 94 I C 2.341 178.288 176.117 -0.283 0.000 1.088 94 I CA 1.113 62.287 61.300 -0.211 0.000 1.357 94 I CB -0.731 37.225 38.000 -0.073 0.000 1.051 94 I HN 0.310 nan 8.210 nan 0.000 0.409 95 G N 1.045 109.732 108.800 -0.188 0.000 2.446 95 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.217 95 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.217 95 G C 1.740 176.519 174.900 -0.201 0.000 1.168 95 G CA 0.708 45.709 45.100 -0.165 0.000 0.771 95 G HN 0.315 nan 8.290 nan 0.000 0.551 96 K N 0.074 120.353 120.400 -0.202 0.000 2.032 96 K HA -0.082 4.234 4.320 -0.007 0.000 0.209 96 K C 2.785 179.226 176.600 -0.266 0.000 1.048 96 K CA 1.186 57.357 56.287 -0.193 0.000 0.927 96 K CB -0.185 32.219 32.500 -0.160 0.000 0.712 96 K HN 0.201 nan 8.250 nan 0.000 0.441 97 R N 0.303 120.553 120.500 -0.416 0.000 2.081 97 R HA -0.102 4.234 4.340 -0.007 0.000 0.235 97 R C 2.417 178.357 176.300 -0.599 0.000 1.131 97 R CA 1.273 57.012 56.100 -0.602 0.000 0.960 97 R CB -0.383 29.297 30.300 -1.034 0.000 0.856 97 R HN 0.195 nan 8.270 nan 0.000 0.436 98 A N 0.488 122.959 122.820 -0.580 0.000 1.902 98 A HA -0.148 4.168 4.320 -0.007 0.000 0.217 98 A C 2.178 179.676 177.584 -0.142 0.000 1.181 98 A CA 1.917 53.817 52.037 -0.227 0.000 0.623 98 A CB -0.823 18.128 19.000 -0.081 0.000 0.818 98 A HN 0.269 nan 8.150 nan 0.000 0.443 99 T N 0.365 114.823 114.554 -0.161 0.000 2.788 99 T HA -0.008 4.338 4.350 -0.007 0.000 0.268 99 T C 2.125 176.761 174.700 -0.107 0.000 1.044 99 T CA 1.417 63.444 62.100 -0.122 0.000 1.139 99 T CB -0.423 68.377 68.868 -0.114 0.000 0.867 99 T HN 0.594 nan 8.240 nan 0.000 0.454 100 A N 1.914 124.657 122.820 -0.127 0.000 2.125 100 A HA -0.063 4.253 4.320 -0.007 0.000 0.219 100 A C 1.788 179.331 177.584 -0.068 0.000 1.156 100 A CA 1.024 53.002 52.037 -0.098 0.000 0.671 100 A CB -0.260 18.670 19.000 -0.116 0.000 0.794 100 A HN 0.430 nan 8.150 nan 0.000 0.459 101 N N -0.546 118.117 118.700 -0.062 0.000 2.328 101 N HA 0.213 4.949 4.740 -0.007 0.000 0.247 101 N C 0.665 176.159 175.510 -0.026 0.000 1.165 101 N CA 0.664 53.702 53.050 -0.019 0.000 0.873 101 N CB 0.526 39.035 38.487 0.036 0.000 1.125 101 N HN 0.501 nan 8.380 nan 0.000 0.513 102 G N 1.779 110.550 108.800 -0.048 0.000 2.338 102 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.296 102 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.296 102 G C -0.093 174.761 174.900 -0.077 0.000 1.040 102 G CA 0.308 45.373 45.100 -0.058 0.000 1.004 102 G HN 0.261 nan 8.290 nan 0.000 0.509 103 M N -0.258 119.285 119.600 -0.095 0.000 2.393 103 M HA 0.398 4.874 4.480 -0.007 0.000 0.299 103 M C 0.216 176.380 176.300 -0.227 0.000 1.103 103 M CA -1.018 54.199 55.300 -0.137 0.000 0.910 103 M CB 2.030 34.600 32.600 -0.050 0.000 1.659 103 M HN -0.068 nan 8.290 nan 0.000 0.445 104 K N 1.702 121.820 120.400 -0.469 0.000 2.138 104 K HA 0.535 4.851 4.320 -0.007 0.000 0.251 104 K C -0.898 175.464 176.600 -0.395 0.000 1.015 104 K CA -0.548 55.374 56.287 -0.608 0.000 0.917 104 K CB 1.118 32.855 32.500 -1.270 0.000 1.021 104 K HN 0.532 nan 8.250 nan 0.000 0.485 105 L N 1.234 122.374 121.223 -0.138 0.000 2.334 105 L HA 0.440 4.776 4.340 -0.007 0.000 0.273 105 L C -1.077 175.943 176.870 0.250 0.000 1.013 105 L CA -0.502 54.383 54.840 0.075 0.000 0.816 105 L CB 1.348 43.406 42.059 -0.001 0.000 1.278 105 L HN 0.474 nan 8.230 nan 0.000 0.431 106 L N 4.848 126.213 121.223 0.236 0.000 2.318 106 L HA 0.665 5.001 4.340 -0.007 0.000 0.277 106 L C -0.458 176.383 176.870 -0.048 0.000 1.008 106 L CA -0.631 54.275 54.840 0.111 0.000 0.846 106 L CB 1.299 43.320 42.059 -0.064 0.000 1.220 106 L HN 0.857 nan 8.230 nan 0.000 0.423 107 A N 3.162 125.944 122.820 -0.064 0.000 2.350 107 A HA 0.236 4.552 4.320 -0.007 0.000 0.293 107 A C -0.409 177.020 177.584 -0.259 0.000 1.231 107 A CA -0.344 51.553 52.037 -0.233 0.000 0.883 107 A CB 0.139 19.000 19.000 -0.232 0.000 1.133 107 A HN 0.694 nan 8.150 nan 0.000 0.533 108 D N 3.079 123.286 120.400 -0.322 0.000 2.467 108 D HA 0.398 5.034 4.640 -0.007 0.000 0.220 108 D C -1.078 175.085 176.300 -0.229 0.000 1.103 108 D CA -0.339 53.557 54.000 -0.174 0.000 0.886 108 D CB -0.161 40.588 40.800 -0.085 0.000 1.025 108 D HN 0.253 nan 8.370 nan 0.000 0.514 109 F N 2.570 122.451 119.950 -0.114 0.000 2.445 109 F HA 0.203 4.726 4.527 -0.007 0.000 0.359 109 F C 1.930 177.626 175.800 -0.173 0.000 1.101 109 F CA -0.240 57.578 58.000 -0.303 0.000 1.177 109 F CB 0.969 39.475 39.000 -0.824 0.000 1.110 109 F HN 0.497 nan 8.300 nan 0.000 0.522 110 H N 2.968 122.015 119.070 -0.038 0.000 2.544 110 H HA -0.032 4.520 4.556 -0.006 0.000 0.269 110 H C 0.105 175.605 175.328 0.288 0.000 0.970 110 H CA 0.355 56.503 56.048 0.167 0.000 1.219 110 H CB 0.088 30.030 29.762 0.300 0.000 1.421 110 H HN 0.701 nan 8.280 nan 0.000 0.555 111 Y N 1.042 121.604 120.300 0.436 0.000 3.168 111 Y HA -0.284 4.262 4.550 -0.007 0.000 0.207 111 Y C 0.366 176.333 175.900 0.111 0.000 1.280 111 Y CA 0.393 58.643 58.100 0.250 0.000 1.235 111 Y CB -1.443 37.227 38.460 0.350 0.000 1.370 111 Y HN 0.076 nan 8.280 nan 0.000 0.537 112 S N -1.291 114.546 115.700 0.229 0.000 2.615 112 S HA 0.416 4.882 4.470 -0.007 0.000 0.269 112 S C 0.123 174.750 174.600 0.045 0.000 1.161 112 S CA -0.666 57.645 58.200 0.185 0.000 0.817 112 S CB 1.410 64.818 63.200 0.346 0.000 1.131 112 S HN 0.130 nan 8.310 nan 0.000 0.467 113 D N 0.377 120.668 120.400 -0.183 0.000 2.348 113 D HA 0.314 4.950 4.640 -0.007 0.000 0.211 113 D C -0.235 175.609 176.300 -0.761 0.000 0.998 113 D CA 0.835 54.517 54.000 -0.529 0.000 0.873 113 D CB 0.132 40.424 40.800 -0.847 0.000 0.925 113 D HN 0.267 nan 8.370 nan 0.000 0.524 114 F N -1.064 118.313 119.950 -0.955 0.000 2.789 114 F HA 0.303 4.827 4.527 -0.006 0.000 0.319 114 F C -1.264 174.200 175.800 -0.561 0.000 1.168 114 F CA -2.125 55.064 58.000 -1.351 0.000 0.934 114 F CB 0.282 38.894 39.000 -0.648 0.000 1.375 114 F HN -0.208 nan 8.300 nan 0.000 0.480 115 W N 2.390 123.278 121.300 -0.686 0.000 2.626 115 W HA 0.289 4.945 4.660 -0.007 0.000 0.331 115 W C -0.046 176.674 176.519 0.335 0.000 1.076 115 W CA 0.622 58.047 57.345 0.133 0.000 1.239 115 W CB -0.423 28.985 29.460 -0.087 0.000 1.129 115 W HN 0.572 nan 8.180 nan 0.000 0.557 116 A N 3.784 127.049 122.820 0.741 0.000 2.330 116 A HA 0.686 5.002 4.320 -0.007 0.000 0.313 116 A C -0.706 176.984 177.584 0.177 0.000 1.124 116 A CA -0.576 51.672 52.037 0.352 0.000 0.774 116 A CB 0.863 19.994 19.000 0.218 0.000 1.198 116 A HN 0.599 nan 8.150 nan 0.000 0.465 117 D N 1.502 121.974 120.400 0.120 0.000 2.825 117 D HA 0.489 5.125 4.640 -0.007 0.000 0.327 117 D C -2.704 173.609 176.300 0.022 0.000 1.277 117 D CA -1.191 52.831 54.000 0.037 0.000 0.950 117 D CB 0.145 40.961 40.800 0.027 0.000 1.438 117 D HN 0.043 nan 8.370 nan 0.000 0.526 118 P HA 0.061 nan 4.420 nan 0.000 0.226 118 P C 0.475 177.790 177.300 0.025 0.000 1.146 118 P CA 1.957 65.073 63.100 0.027 0.000 0.773 118 P CB 0.150 31.868 31.700 0.029 0.000 0.772 119 A N -1.793 121.039 122.820 0.020 0.000 2.070 119 A HA 0.166 4.482 4.320 -0.007 0.000 0.202 119 A C 0.746 178.357 177.584 0.045 0.000 1.277 119 A CA 0.388 52.438 52.037 0.022 0.000 0.872 119 A CB 0.221 19.223 19.000 0.004 0.000 0.933 119 A HN 0.042 nan 8.150 nan 0.000 0.475 120 K N 1.257 121.702 120.400 0.076 0.000 2.425 120 K HA 0.458 4.774 4.320 -0.007 0.000 0.259 120 K C -1.088 175.591 176.600 0.132 0.000 0.978 120 K CA -0.316 56.039 56.287 0.113 0.000 0.883 120 K CB 1.272 33.878 32.500 0.176 0.000 1.110 120 K HN 0.046 nan 8.250 nan 0.000 0.436 121 Q N 2.400 122.263 119.800 0.105 0.000 2.366 121 Q HA 0.107 4.443 4.340 -0.007 0.000 0.356 121 Q C -0.903 175.169 176.000 0.119 0.000 0.866 121 Q CA -0.323 55.550 55.803 0.116 0.000 1.109 121 Q CB 1.085 29.857 28.738 0.056 0.000 1.361 121 Q HN 0.412 nan 8.270 nan 0.000 0.404 122 K N 0.707 121.190 120.400 0.137 0.000 2.382 122 K HA 0.395 4.712 4.320 -0.007 0.000 0.275 122 K C -0.124 176.585 176.600 0.181 0.000 1.009 122 K CA 0.076 56.414 56.287 0.084 0.000 0.970 122 K CB 0.715 33.165 32.500 -0.083 0.000 0.934 122 K HN 0.255 nan 8.250 nan 0.000 0.479 123 A N 5.425 128.332 122.820 0.144 0.000 2.351 123 A HA 0.379 4.695 4.320 -0.007 0.000 0.257 123 A C -2.310 175.369 177.584 0.159 0.000 1.087 123 A CA -1.524 50.623 52.037 0.184 0.000 0.798 123 A CB -0.049 19.093 19.000 0.238 0.000 1.033 123 A HN 0.629 nan 8.150 nan 0.000 0.488 124 P HA 0.044 nan 4.420 nan 0.000 0.266 124 P C 0.334 177.613 177.300 -0.035 0.000 1.195 124 P CA 0.089 63.052 63.100 -0.229 0.000 0.768 124 P CB 0.453 31.606 31.700 -0.910 0.000 0.838 125 K N 2.489 122.942 120.400 0.088 0.000 2.160 125 K HA -0.228 4.088 4.320 -0.007 0.000 0.206 125 K C 1.870 178.513 176.600 0.072 0.000 1.047 125 K CA 1.954 58.316 56.287 0.124 0.000 0.930 125 K CB -0.541 32.041 32.500 0.136 0.000 0.720 125 K HN 0.474 nan 8.250 nan 0.000 0.450 126 A N 0.594 123.414 122.820 0.000 0.000 1.972 126 A HA -0.144 4.172 4.320 -0.007 0.000 0.219 126 A C 1.210 178.980 177.584 0.310 0.000 1.169 126 A CA 1.058 53.157 52.037 0.103 0.000 0.635 126 A CB -0.510 18.530 19.000 0.067 0.000 0.810 126 A HN 0.396 nan 8.150 nan 0.000 0.446 127 W N -0.670 120.651 121.300 0.034 0.000 3.290 127 W HA 0.489 5.144 4.660 -0.007 0.000 0.287 127 W C 2.165 178.706 176.519 0.037 0.000 1.288 127 W CA -0.820 56.543 57.345 0.029 0.000 1.725 127 W CB -1.321 28.156 29.460 0.028 0.000 1.103 127 W HN 0.433 nan 8.180 nan 0.000 0.670 128 A N 2.659 125.619 122.820 0.233 0.000 1.887 128 A HA -0.316 4.000 4.320 -0.007 0.000 0.225 128 A C 1.155 178.810 177.584 0.119 0.000 1.464 128 A CA 2.628 54.751 52.037 0.144 0.000 0.717 128 A CB -1.333 17.727 19.000 0.101 0.000 0.848 128 A HN 0.368 nan 8.150 nan 0.000 0.477 129 N N -0.818 117.944 118.700 0.102 0.000 3.114 129 N HA 0.549 5.285 4.740 -0.007 0.000 0.289 129 N C -1.021 174.531 175.510 0.070 0.000 1.519 129 N CA -0.047 53.048 53.050 0.075 0.000 1.026 129 N CB 0.415 38.934 38.487 0.052 0.000 1.306 129 N HN 0.416 nan 8.380 nan 0.000 0.495 130 L N 0.671 121.940 121.223 0.078 0.000 2.346 130 L HA 0.474 4.810 4.340 -0.007 0.000 0.274 130 L C -0.068 176.821 176.870 0.033 0.000 1.007 130 L CA -1.243 53.620 54.840 0.039 0.000 0.818 130 L CB 1.500 43.566 42.059 0.012 0.000 1.284 130 L HN 0.417 nan 8.230 nan 0.000 0.424 131 N N 1.318 120.028 118.700 0.016 0.000 2.508 131 N HA -0.078 4.658 4.740 -0.007 0.000 0.264 131 N C 0.794 176.327 175.510 0.039 0.000 1.216 131 N CA -0.254 52.821 53.050 0.043 0.000 0.943 131 N CB 0.951 39.456 38.487 0.031 0.000 1.113 131 N HN 0.587 nan 8.380 nan 0.000 0.447 132 F N 1.374 121.294 119.950 -0.050 0.000 2.082 132 F HA -0.281 4.241 4.527 -0.007 0.000 0.298 132 F C 1.945 177.689 175.800 -0.093 0.000 1.091 132 F CA 1.977 59.934 58.000 -0.072 0.000 1.230 132 F CB -0.094 38.870 39.000 -0.060 0.000 0.983 132 F HN 0.511 nan 8.300 nan 0.000 0.485 133 E N 0.167 120.261 120.200 -0.177 0.000 2.085 133 E HA -0.218 4.128 4.350 -0.007 0.000 0.194 133 E C 1.979 178.399 176.600 -0.300 0.000 0.994 133 E CA 1.648 57.886 56.400 -0.270 0.000 0.801 133 E CB -0.621 29.026 29.700 -0.089 0.000 0.743 133 E HN 0.512 nan 8.360 nan 0.000 0.453 134 D N 0.022 120.290 120.400 -0.219 0.000 2.234 134 D HA -0.073 4.563 4.640 -0.007 0.000 0.205 134 D C 1.844 177.949 176.300 -0.325 0.000 0.962 134 D CA 0.639 54.512 54.000 -0.212 0.000 0.855 134 D CB -0.012 40.712 40.800 -0.127 0.000 0.951 134 D HN 0.123 nan 8.370 nan 0.000 0.500 135 K N 0.999 121.171 120.400 -0.379 0.000 2.062 135 K HA -0.105 4.212 4.320 -0.007 0.000 0.205 135 K C 1.956 178.158 176.600 -0.663 0.000 1.051 135 K CA 0.759 56.723 56.287 -0.537 0.000 0.941 135 K CB 0.175 32.484 32.500 -0.318 0.000 0.719 135 K HN -0.103 nan 8.250 nan 0.000 0.440 136 K N 0.176 120.185 120.400 -0.653 0.000 2.032 136 K HA -0.167 4.149 4.320 -0.007 0.000 0.209 136 K C 2.076 178.443 176.600 -0.389 0.000 1.048 136 K CA 1.988 57.919 56.287 -0.593 0.000 0.927 136 K CB -0.329 31.734 32.500 -0.728 0.000 0.712 136 K HN 0.157 nan 8.250 nan 0.000 0.441 137 T N -0.456 113.898 114.554 -0.333 0.000 2.915 137 T HA -0.012 4.334 4.350 -0.007 0.000 0.269 137 T C 1.713 176.330 174.700 -0.139 0.000 1.071 137 T CA 1.225 63.217 62.100 -0.181 0.000 1.132 137 T CB -0.149 68.625 68.868 -0.157 0.000 0.878 137 T HN 0.362 nan 8.240 nan 0.000 0.479 138 A N 0.959 123.573 122.820 -0.344 0.000 1.898 138 A HA 0.161 4.477 4.320 -0.007 0.000 0.216 138 A C 2.317 179.688 177.584 -0.355 0.000 1.181 138 A CA 1.348 53.143 52.037 -0.405 0.000 0.620 138 A CB -0.891 17.610 19.000 -0.832 0.000 0.819 138 A HN 0.582 nan 8.150 nan 0.000 0.442 139 L N -1.681 119.184 121.223 -0.597 0.000 2.056 139 L HA -0.162 4.174 4.340 -0.007 0.000 0.207 139 L C 2.498 179.378 176.870 0.018 0.000 1.078 139 L CA 2.041 56.716 54.840 -0.275 0.000 0.749 139 L CB -0.365 41.427 42.059 -0.445 0.000 0.901 139 L HN 0.607 nan 8.230 nan 0.000 0.433 140 Y N -0.178 120.038 120.300 -0.141 0.000 2.200 140 Y HA -0.275 4.271 4.550 -0.007 0.000 0.290 140 Y C 2.624 178.515 175.900 -0.016 0.000 1.137 140 Y CA 1.597 59.652 58.100 -0.075 0.000 1.163 140 Y CB -0.147 38.254 38.460 -0.099 0.000 0.988 140 Y HN 0.222 nan 8.280 nan 0.000 0.518 141 Q N -0.428 119.349 119.800 -0.038 0.000 2.050 141 Q HA -0.249 4.087 4.340 -0.007 0.000 0.202 141 Q C 2.174 178.164 176.000 -0.016 0.000 0.980 141 Q CA 2.055 57.812 55.803 -0.076 0.000 0.840 141 Q CB -1.159 27.625 28.738 0.076 0.000 0.898 141 Q HN 0.691 nan 8.270 nan 0.000 0.424 142 Y N 1.893 122.210 120.300 0.028 0.000 2.114 142 Y HA -0.264 4.282 4.550 -0.007 0.000 0.282 142 Y C 2.305 178.202 175.900 -0.004 0.000 1.165 142 Y CA 2.095 60.271 58.100 0.126 0.000 1.148 142 Y CB -0.607 38.087 38.460 0.390 0.000 0.972 142 Y HN 0.093 nan 8.280 nan 0.000 0.504 143 T N 0.152 114.570 114.554 -0.227 0.000 2.708 143 T HA -0.210 4.136 4.350 -0.007 0.000 0.266 143 T C 1.821 176.295 174.700 -0.376 0.000 1.037 143 T CA 1.859 63.641 62.100 -0.530 0.000 1.146 143 T CB -0.331 68.310 68.868 -0.377 0.000 0.865 143 T HN 0.108 nan 8.240 nan 0.000 0.435 144 K N 1.045 121.222 120.400 -0.372 0.000 2.032 144 K HA -0.116 4.200 4.320 -0.007 0.000 0.209 144 K C 2.470 178.953 176.600 -0.195 0.000 1.048 144 K CA 1.359 57.447 56.287 -0.332 0.000 0.927 144 K CB -0.276 31.896 32.500 -0.548 0.000 0.712 144 K HN 0.162 nan 8.250 nan 0.000 0.441 145 Q N 0.051 119.754 119.800 -0.162 0.000 2.046 145 Q HA -0.049 4.287 4.340 -0.007 0.000 0.200 145 Q C 2.370 178.317 176.000 -0.088 0.000 0.975 145 Q CA 1.723 57.476 55.803 -0.084 0.000 0.836 145 Q CB -0.590 28.139 28.738 -0.015 0.000 0.896 145 Q HN 0.279 nan 8.270 nan 0.000 0.428 146 S N 1.190 116.794 115.700 -0.160 0.000 2.365 146 S HA -0.152 4.314 4.470 -0.007 0.000 0.225 146 S C 2.011 176.598 174.600 -0.022 0.000 1.039 146 S CA 1.104 59.239 58.200 -0.109 0.000 1.033 146 S CB -0.264 62.840 63.200 -0.160 0.000 0.887 146 S HN 0.142 nan 8.310 nan 0.000 0.447 147 L N 1.619 122.832 121.223 -0.017 0.000 2.017 147 L HA -0.022 4.314 4.340 -0.007 0.000 0.208 147 L C 2.340 179.201 176.870 -0.015 0.000 1.073 147 L CA 1.708 56.555 54.840 0.011 0.000 0.745 147 L CB -0.789 41.271 42.059 0.002 0.000 0.894 147 L HN 0.229 nan 8.230 nan 0.000 0.432 148 K N -0.667 119.712 120.400 -0.035 0.000 2.103 148 K HA -0.206 4.110 4.320 -0.007 0.000 0.207 148 K C 2.033 178.618 176.600 -0.024 0.000 1.048 148 K CA 1.348 57.618 56.287 -0.029 0.000 0.930 148 K CB -0.084 32.396 32.500 -0.033 0.000 0.716 148 K HN 0.303 nan 8.250 nan 0.000 0.444 149 A N 1.085 123.890 122.820 -0.026 0.000 1.877 149 A HA -0.172 4.144 4.320 -0.007 0.000 0.216 149 A C 2.126 179.692 177.584 -0.029 0.000 1.186 149 A CA 1.769 53.792 52.037 -0.024 0.000 0.620 149 A CB -0.462 18.525 19.000 -0.022 0.000 0.822 149 A HN 0.333 nan 8.150 nan 0.000 0.443 150 M N -0.849 118.733 119.600 -0.029 0.000 2.159 150 M HA -0.137 4.339 4.480 -0.007 0.000 0.263 150 M C 2.108 178.388 176.300 -0.034 0.000 1.063 150 M CA 1.291 56.569 55.300 -0.037 0.000 1.110 150 M CB -0.368 32.211 32.600 -0.036 0.000 1.374 150 M HN 0.208 nan 8.290 nan 0.000 0.411 151 K N 0.654 121.039 120.400 -0.024 0.000 2.032 151 K HA -0.088 4.228 4.320 -0.007 0.000 0.209 151 K C 2.103 178.688 176.600 -0.026 0.000 1.048 151 K CA 1.680 57.953 56.287 -0.022 0.000 0.927 151 K CB -0.607 31.884 32.500 -0.015 0.000 0.712 151 K HN 0.334 nan 8.250 nan 0.000 0.441 152 A N 1.355 124.160 122.820 -0.025 0.000 1.940 152 A HA -0.129 4.187 4.320 -0.007 0.000 0.219 152 A C 2.247 179.812 177.584 -0.031 0.000 1.176 152 A CA 2.073 54.095 52.037 -0.025 0.000 0.631 152 A CB -0.530 18.456 19.000 -0.022 0.000 0.814 152 A HN 0.328 nan 8.150 nan 0.000 0.446 153 A N -1.542 121.256 122.820 -0.037 0.000 2.239 153 A HA 0.379 4.695 4.320 -0.007 0.000 0.209 153 A C 1.772 179.326 177.584 -0.051 0.000 1.171 153 A CA 1.229 53.239 52.037 -0.046 0.000 0.768 153 A CB -1.203 17.764 19.000 -0.055 0.000 0.790 153 A HN 1.990 nan 8.150 nan 0.000 0.478 154 G N -0.686 108.088 108.800 -0.044 0.000 2.198 154 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.257 154 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.257 154 G C 0.010 174.877 174.900 -0.055 0.000 1.042 154 G CA 0.347 45.420 45.100 -0.045 0.000 0.791 154 G HN 0.509 nan 8.290 nan 0.000 0.502 155 I N 0.306 120.842 120.570 -0.057 0.000 2.428 155 I HA 0.208 4.374 4.170 -0.007 0.000 0.289 155 I C 0.268 176.350 176.117 -0.057 0.000 1.019 155 I CA -0.557 60.702 61.300 -0.068 0.000 1.351 155 I CB 1.104 39.061 38.000 -0.073 0.000 1.412 155 I HN 0.029 nan 8.210 nan 0.000 0.513 156 D N 7.685 128.043 120.400 -0.069 0.000 2.453 156 D HA 0.262 4.898 4.640 -0.007 0.000 0.223 156 D C -0.302 175.963 176.300 -0.059 0.000 1.183 156 D CA -0.161 53.800 54.000 -0.065 0.000 0.933 156 D CB 0.163 40.910 40.800 -0.088 0.000 1.038 156 D HN 0.237 nan 8.370 nan 0.000 0.513 157 I N 2.855 123.411 120.570 -0.023 0.000 2.337 157 I HA 0.279 4.445 4.170 -0.007 0.000 0.291 157 I C 1.615 177.758 176.117 0.044 0.000 1.046 157 I CA -0.332 60.976 61.300 0.012 0.000 1.324 157 I CB 1.815 39.832 38.000 0.028 0.000 1.409 157 I HN 0.463 nan 8.210 nan 0.000 0.494 158 G N 6.227 115.084 108.800 0.095 0.000 2.709 158 G HA2 0.251 4.207 3.960 -0.007 0.000 0.208 158 G HA3 0.251 4.207 3.960 -0.007 0.000 0.208 158 G C 0.248 175.286 174.900 0.230 0.000 1.129 158 G CA 0.039 45.241 45.100 0.170 0.000 0.793 158 G HN 0.490 nan 8.290 nan 0.000 0.524 159 M N 0.551 120.295 119.600 0.239 0.000 2.520 159 M HA 0.594 5.071 4.480 -0.007 0.000 0.283 159 M C -2.132 174.241 176.300 0.122 0.000 1.237 159 M CA -0.556 54.842 55.300 0.164 0.000 0.885 159 M CB 2.840 35.522 32.600 0.135 0.000 1.727 159 M HN -0.182 nan 8.290 nan 0.000 0.468 160 V N 2.646 122.627 119.914 0.113 0.000 2.709 160 V HA 0.433 4.549 4.120 -0.007 0.000 0.308 160 V C -1.024 175.149 176.094 0.131 0.000 1.062 160 V CA -0.639 61.751 62.300 0.149 0.000 0.901 160 V CB 1.961 33.914 31.823 0.217 0.000 1.003 160 V HN 0.854 nan 8.190 nan 0.000 0.425 161 Q N 2.797 122.676 119.800 0.133 0.000 2.325 161 Q HA 0.545 4.881 4.340 -0.007 0.000 0.262 161 Q C -1.276 174.867 176.000 0.238 0.000 0.968 161 Q CA -0.502 55.359 55.803 0.096 0.000 0.877 161 Q CB 1.899 30.631 28.738 -0.010 0.000 1.253 161 Q HN 0.631 nan 8.270 nan 0.000 0.448 162 V N 4.614 124.663 119.914 0.226 0.000 2.222 162 V HA 0.563 4.679 4.120 -0.007 0.000 0.253 162 V C 0.474 176.841 176.094 0.455 0.000 1.210 162 V CA 0.500 63.063 62.300 0.440 0.000 1.079 162 V CB -0.395 31.634 31.823 0.344 0.000 1.265 162 V HN 0.969 nan 8.190 nan 0.000 0.494 163 G N 3.826 112.915 108.800 0.482 0.000 2.570 163 G HA2 -0.111 3.845 3.960 -0.007 0.000 0.686 163 G HA3 -0.111 3.845 3.960 -0.007 0.000 0.686 163 G C -0.948 174.002 174.900 0.083 0.000 1.257 163 G CA -0.596 44.714 45.100 0.351 0.000 0.846 163 G HN 0.771 nan 8.290 nan 0.000 0.627 164 N N 0.508 119.173 118.700 -0.058 0.000 2.504 164 N HA 0.506 5.242 4.740 -0.007 0.000 0.280 164 N C 0.305 175.651 175.510 -0.272 0.000 1.052 164 N CA -0.018 52.936 53.050 -0.161 0.000 0.887 164 N CB 0.831 38.987 38.487 -0.552 0.000 1.323 164 N HN 0.799 nan 8.380 nan 0.000 0.509 165 E N 0.852 120.708 120.200 -0.573 0.000 2.297 165 E HA -0.194 4.152 4.350 -0.007 0.000 0.228 165 E C -0.701 175.768 176.600 -0.217 0.000 1.213 165 E CA 0.889 56.981 56.400 -0.512 0.000 0.712 165 E CB -1.802 27.694 29.700 -0.340 0.000 1.202 165 E HN 0.730 nan 8.360 nan 0.000 0.376 166 T N -2.029 112.372 114.554 -0.255 0.000 4.508 166 T HA 0.186 4.532 4.350 -0.007 0.000 0.232 166 T C 0.769 175.595 174.700 0.210 0.000 1.027 166 T CA -0.360 61.715 62.100 -0.043 0.000 0.999 166 T CB 0.065 68.957 68.868 0.040 0.000 1.402 166 T HN 0.067 nan 8.240 nan 0.000 1.003 167 N N 1.793 120.646 118.700 0.254 0.000 2.270 167 N HA 0.118 4.854 4.740 -0.007 0.000 0.181 167 N C 1.793 177.555 175.510 0.420 0.000 1.016 167 N CA 1.212 54.542 53.050 0.468 0.000 0.870 167 N CB -0.069 38.606 38.487 0.313 0.000 0.979 167 N HN 0.725 nan 8.380 nan 0.000 0.431 168 G N -2.213 106.679 108.800 0.154 0.000 3.581 168 G HA2 0.511 4.467 3.960 -0.007 0.000 0.248 168 G HA3 0.511 4.467 3.960 -0.007 0.000 0.248 168 G C 0.196 175.006 174.900 -0.151 0.000 1.037 168 G CA 0.263 45.390 45.100 0.046 0.000 0.902 168 G HN 0.472 nan 8.290 nan 0.000 0.512 169 G N -0.617 108.075 108.800 -0.181 0.000 2.550 169 G HA2 0.606 4.562 3.960 -0.007 0.000 0.293 169 G HA3 0.606 4.562 3.960 -0.007 0.000 0.293 169 G C -2.537 172.257 174.900 -0.177 0.000 1.402 169 G CA -0.694 44.282 45.100 -0.207 0.000 0.784 169 G HN 0.851 nan 8.290 nan 0.000 0.482 170 L N -0.767 120.369 121.223 -0.146 0.000 2.705 170 L HA 0.650 4.986 4.340 -0.007 0.000 0.260 170 L C 0.531 177.409 176.870 0.013 0.000 0.921 170 L CA 0.954 55.748 54.840 -0.077 0.000 0.948 170 L CB 1.347 43.251 42.059 -0.258 0.000 1.427 170 L HN 2.666 nan 8.230 nan 0.000 0.432 171 A N 3.732 126.639 122.820 0.144 0.000 2.596 171 A HA 0.221 4.537 4.320 -0.007 0.000 0.300 171 A C 1.760 179.449 177.584 0.175 0.000 1.495 171 A CA 1.828 54.007 52.037 0.236 0.000 0.769 171 A CB -2.150 17.077 19.000 0.378 0.000 1.047 171 A HN 2.733 nan 8.150 nan 0.000 0.436 172 G N -2.181 106.682 108.800 0.104 0.000 2.184 172 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.264 172 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.264 172 G C -0.045 174.868 174.900 0.023 0.000 0.975 172 G CA 1.091 46.231 45.100 0.066 0.000 0.642 172 G HN 1.289 nan 8.290 nan 0.000 0.536 173 E N 0.247 120.443 120.200 -0.006 0.000 2.216 173 E HA 0.660 5.006 4.350 -0.007 0.000 0.279 173 E C 1.235 177.743 176.600 -0.152 0.000 0.997 173 E CA 0.288 56.644 56.400 -0.074 0.000 0.817 173 E CB 1.217 30.873 29.700 -0.073 0.000 1.096 173 E HN 0.374 nan 8.360 nan 0.000 0.393 174 T N -0.852 113.606 114.554 -0.161 0.000 3.043 174 T HA 0.172 4.518 4.350 -0.007 0.000 0.272 174 T C 0.071 174.643 174.700 -0.214 0.000 0.990 174 T CA -0.489 61.499 62.100 -0.187 0.000 0.897 174 T CB 0.067 68.878 68.868 -0.095 0.000 1.111 174 T HN 0.256 nan 8.240 nan 0.000 0.529 175 D N 0.210 120.486 120.400 -0.206 0.000 2.313 175 D HA 0.294 4.930 4.640 -0.007 0.000 0.239 175 D C 0.275 176.470 176.300 -0.175 0.000 1.142 175 D CA -0.798 53.122 54.000 -0.133 0.000 0.847 175 D CB 0.547 41.268 40.800 -0.132 0.000 1.082 175 D HN 0.237 nan 8.370 nan 0.000 0.480 176 W N 3.243 124.506 121.300 -0.062 0.000 2.341 176 W HA -0.169 4.487 4.660 -0.006 0.000 0.283 176 W C 2.239 178.541 176.519 -0.361 0.000 1.215 176 W CA 0.976 58.239 57.345 -0.137 0.000 1.211 176 W CB -0.157 29.280 29.460 -0.038 0.000 1.131 176 W HN 0.627 nan 8.180 nan 0.000 0.552 177 A N 0.320 123.076 122.820 -0.105 0.000 1.898 177 A HA -0.180 4.136 4.320 -0.007 0.000 0.216 177 A C 1.938 179.433 177.584 -0.148 0.000 1.181 177 A CA 1.621 53.561 52.037 -0.161 0.000 0.620 177 A CB -0.497 18.517 19.000 0.023 0.000 0.819 177 A HN 0.290 nan 8.150 nan 0.000 0.442 178 K N -0.944 119.308 120.400 -0.247 0.000 2.228 178 K HA 0.103 4.419 4.320 -0.007 0.000 0.202 178 K C 2.019 178.523 176.600 -0.159 0.000 1.051 178 K CA 0.987 57.052 56.287 -0.370 0.000 0.960 178 K CB -0.203 31.774 32.500 -0.871 0.000 0.743 178 K HN 0.472 nan 8.250 nan 0.000 0.458 179 M N 0.621 120.052 119.600 -0.282 0.000 2.086 179 M HA -0.158 4.318 4.480 -0.007 0.000 0.261 179 M C 2.183 178.207 176.300 -0.460 0.000 1.067 179 M CA 1.538 56.550 55.300 -0.480 0.000 1.116 179 M CB -0.291 31.892 32.600 -0.695 0.000 1.348 179 M HN 0.022 nan 8.290 nan 0.000 0.407 180 S N 0.343 115.964 115.700 -0.131 0.000 2.370 180 S HA -0.209 4.257 4.470 -0.007 0.000 0.226 180 S C 1.802 176.492 174.600 0.150 0.000 1.033 180 S CA 1.301 59.590 58.200 0.147 0.000 1.011 180 S CB -0.427 62.850 63.200 0.129 0.000 0.852 180 S HN 0.516 nan 8.310 nan 0.000 0.457 181 Q N 0.400 120.267 119.800 0.110 0.000 2.124 181 Q HA 0.005 4.341 4.340 -0.007 0.000 0.202 181 Q C 2.180 178.221 176.000 0.067 0.000 0.977 181 Q CA 0.964 56.857 55.803 0.151 0.000 0.850 181 Q CB -0.332 28.578 28.738 0.286 0.000 0.901 181 Q HN 0.497 nan 8.270 nan 0.000 0.429 182 L N -0.593 120.622 121.223 -0.012 0.000 2.093 182 L HA -0.135 4.201 4.340 -0.007 0.000 0.208 182 L C 2.154 178.995 176.870 -0.050 0.000 1.085 182 L CA 1.034 55.795 54.840 -0.132 0.000 0.755 182 L CB -0.407 41.511 42.059 -0.234 0.000 0.904 182 L HN 0.234 nan 8.230 nan 0.000 0.435 183 F N 0.342 120.285 119.950 -0.012 0.000 2.069 183 F HA -0.274 4.250 4.527 -0.005 0.000 0.298 183 F C 2.520 178.346 175.800 0.042 0.000 1.113 183 F CA 0.903 58.909 58.000 0.011 0.000 1.214 183 F CB -0.279 38.745 39.000 0.039 0.000 0.978 183 F HN 0.208 nan 8.300 nan 0.000 0.474 184 N N 0.508 119.369 118.700 0.268 0.000 2.223 184 N HA -0.133 4.603 4.740 -0.007 0.000 0.185 184 N C 1.846 177.436 175.510 0.133 0.000 1.016 184 N CA 1.158 54.320 53.050 0.186 0.000 0.863 184 N CB -0.503 38.080 38.487 0.160 0.000 0.983 184 N HN 0.251 nan 8.380 nan 0.000 0.429 185 A N 0.684 123.556 122.820 0.087 0.000 1.877 185 A HA -0.022 4.294 4.320 -0.007 0.000 0.216 185 A C 2.382 180.056 177.584 0.151 0.000 1.186 185 A CA 1.947 54.029 52.037 0.075 0.000 0.620 185 A CB -1.145 17.835 19.000 -0.032 0.000 0.822 185 A HN 0.350 nan 8.150 nan 0.000 0.443 186 G N -1.295 107.555 108.800 0.082 0.000 2.403 186 G HA2 -0.115 3.841 3.960 -0.007 0.000 0.216 186 G HA3 -0.115 3.841 3.960 -0.007 0.000 0.216 186 G C 1.896 176.867 174.900 0.119 0.000 1.154 186 G CA 1.382 46.531 45.100 0.082 0.000 0.784 186 G HN 0.543 nan 8.290 nan 0.000 0.538 187 S N -0.063 115.728 115.700 0.153 0.000 2.356 187 S HA -0.185 4.281 4.470 -0.007 0.000 0.223 187 S C 2.397 177.081 174.600 0.139 0.000 1.032 187 S CA 2.035 60.325 58.200 0.149 0.000 1.005 187 S CB -0.317 62.984 63.200 0.167 0.000 0.867 187 S HN 0.383 nan 8.310 nan 0.000 0.449 188 Q N 1.461 121.359 119.800 0.163 0.000 2.077 188 Q HA -0.041 4.295 4.340 -0.007 0.000 0.206 188 Q C 2.026 178.161 176.000 0.225 0.000 0.989 188 Q CA 2.367 58.282 55.803 0.188 0.000 0.853 188 Q CB -1.026 27.826 28.738 0.190 0.000 0.907 188 Q HN 0.571 nan 8.270 nan 0.000 0.418 189 A N -0.628 122.316 122.820 0.207 0.000 1.902 189 A HA -0.136 4.180 4.320 -0.007 0.000 0.217 189 A C 2.307 179.890 177.584 -0.000 0.000 1.181 189 A CA 1.745 53.775 52.037 -0.012 0.000 0.623 189 A CB -0.882 17.959 19.000 -0.265 0.000 0.818 189 A HN 0.283 nan 8.150 nan 0.000 0.443 190 V N -0.279 119.655 119.914 0.033 0.000 2.295 190 V HA -0.267 3.849 4.120 -0.007 0.000 0.246 190 V C 2.654 178.783 176.094 0.059 0.000 1.049 190 V CA 2.375 64.704 62.300 0.048 0.000 1.024 190 V CB -0.849 31.023 31.823 0.081 0.000 0.648 190 V HN 0.478 nan 8.190 nan 0.000 0.447 191 R N 0.308 120.854 120.500 0.076 0.000 2.096 191 R HA -0.168 4.168 4.340 -0.007 0.000 0.240 191 R C 2.255 178.593 176.300 0.062 0.000 1.139 191 R CA 1.760 57.903 56.100 0.072 0.000 0.952 191 R CB -0.493 29.856 30.300 0.081 0.000 0.854 191 R HN 0.637 nan 8.270 nan 0.000 0.436 192 E N -1.288 118.955 120.200 0.072 0.000 2.204 192 E HA -0.116 4.230 4.350 -0.007 0.000 0.194 192 E C 1.625 178.248 176.600 0.038 0.000 0.989 192 E CA 1.499 57.937 56.400 0.064 0.000 0.824 192 E CB 0.089 29.847 29.700 0.097 0.000 0.756 192 E HN 0.346 nan 8.360 nan 0.000 0.477 193 T N -0.014 114.556 114.554 0.026 0.000 2.770 193 T HA -0.081 4.265 4.350 -0.007 0.000 0.263 193 T C 0.484 175.197 174.700 0.021 0.000 1.039 193 T CA 1.130 63.238 62.100 0.013 0.000 1.142 193 T CB 0.107 68.977 68.868 0.002 0.000 0.868 193 T HN 0.056 nan 8.240 nan 0.000 0.435 194 D N -1.098 119.320 120.400 0.031 0.000 2.812 194 D HA 0.269 4.905 4.640 -0.007 0.000 0.210 194 D C 0.195 176.518 176.300 0.039 0.000 1.260 194 D CA -0.322 53.697 54.000 0.031 0.000 0.817 194 D CB 1.372 42.189 40.800 0.029 0.000 1.694 194 D HN -0.152 nan 8.370 nan 0.000 0.530 195 S N 1.968 117.690 115.700 0.036 0.000 2.428 195 S HA -0.058 4.408 4.470 -0.007 0.000 0.230 195 S C 1.431 176.057 174.600 0.043 0.000 1.014 195 S CA 0.439 58.663 58.200 0.040 0.000 0.957 195 S CB -0.033 63.187 63.200 0.033 0.000 0.784 195 S HN 0.517 nan 8.310 nan 0.000 0.499 196 N N 1.174 119.898 118.700 0.041 0.000 2.457 196 N HA 0.089 4.825 4.740 -0.007 0.000 0.180 196 N C 0.355 175.900 175.510 0.059 0.000 1.050 196 N CA 0.393 53.470 53.050 0.045 0.000 0.906 196 N CB -0.063 38.447 38.487 0.038 0.000 0.968 196 N HN 0.415 nan 8.380 nan 0.000 0.445 197 I N 2.133 122.740 120.570 0.062 0.000 2.533 197 I HA -0.005 4.161 4.170 -0.007 0.000 0.284 197 I C 0.385 176.553 176.117 0.084 0.000 1.109 197 I CA -0.092 61.256 61.300 0.079 0.000 1.412 197 I CB 0.544 38.591 38.000 0.077 0.000 1.396 197 I HN -0.155 nan 8.210 nan 0.000 0.543 198 L N 7.128 128.408 121.223 0.095 0.000 2.349 198 L HA 0.310 4.646 4.340 -0.007 0.000 0.275 198 L C -0.257 176.672 176.870 0.097 0.000 1.115 198 L CA -0.530 54.363 54.840 0.088 0.000 0.820 198 L CB 1.319 43.427 42.059 0.081 0.000 1.135 198 L HN 0.311 nan 8.230 nan 0.000 0.445 199 V N 3.172 123.150 119.914 0.106 0.000 2.394 199 V HA 0.648 4.764 4.120 -0.007 0.000 0.282 199 V C 0.264 176.447 176.094 0.148 0.000 1.031 199 V CA -0.409 61.968 62.300 0.128 0.000 0.881 199 V CB 1.281 33.193 31.823 0.148 0.000 0.982 199 V HN 0.861 nan 8.190 nan 0.000 0.451 200 A N 6.007 128.892 122.820 0.109 0.000 2.374 200 A HA 0.919 5.235 4.320 -0.007 0.000 0.317 200 A C -1.032 176.534 177.584 -0.031 0.000 1.094 200 A CA -0.639 51.449 52.037 0.085 0.000 0.765 200 A CB 1.276 20.291 19.000 0.025 0.000 1.268 200 A HN 0.762 nan 8.150 nan 0.000 0.438 201 L N 2.133 123.273 121.223 -0.138 0.000 2.329 201 L HA 0.437 4.773 4.340 -0.007 0.000 0.279 201 L C -0.096 176.480 176.870 -0.490 0.000 1.014 201 L CA -0.456 54.117 54.840 -0.444 0.000 0.814 201 L CB 1.787 43.428 42.059 -0.696 0.000 1.257 201 L HN 0.901 nan 8.230 nan 0.000 0.424 202 H N 3.331 121.939 119.070 -0.769 0.000 2.511 202 H HA 0.535 5.087 4.556 -0.007 0.000 0.328 202 H C -1.524 173.228 175.328 -0.961 0.000 1.044 202 H CA -0.582 55.080 56.048 -0.643 0.000 1.212 202 H CB 1.089 30.651 29.762 -0.333 0.000 1.428 202 H HN 0.371 nan 8.280 nan 0.000 0.483 203 F N 1.636 121.441 119.950 -0.242 0.000 2.631 203 F HA 0.411 4.934 4.527 -0.007 0.000 0.328 203 F C 0.504 176.279 175.800 -0.042 0.000 1.067 203 F CA -0.664 57.203 58.000 -0.222 0.000 0.969 203 F CB 2.362 41.201 39.000 -0.267 0.000 1.332 203 F HN 0.392 nan 8.300 nan 0.000 0.490 204 T N -0.829 113.894 114.554 0.281 0.000 2.804 204 T HA 0.428 4.774 4.350 -0.007 0.000 0.290 204 T C -1.358 173.463 174.700 0.202 0.000 1.099 204 T CA -0.771 61.459 62.100 0.217 0.000 1.011 204 T CB 0.927 69.834 68.868 0.064 0.000 1.291 204 T HN 0.686 nan 8.240 nan 0.000 0.523 205 N N 1.222 119.819 118.700 -0.173 0.000 2.725 205 N HA -0.102 4.634 4.740 -0.007 0.000 0.256 205 N C -2.368 173.039 175.510 -0.172 0.000 1.087 205 N CA 0.562 53.523 53.050 -0.149 0.000 0.690 205 N CB -0.184 38.329 38.487 0.042 0.000 0.891 205 N HN 0.441 nan 8.380 nan 0.000 0.553 206 P HA -0.117 nan 4.420 nan 0.000 0.233 206 P C 0.459 177.585 177.300 -0.290 0.000 1.167 206 P CA 1.190 63.914 63.100 -0.627 0.000 0.770 206 P CB 0.250 31.763 31.700 -0.312 0.000 0.837 207 E N -0.424 119.731 120.200 -0.075 0.000 2.358 207 E HA -0.010 4.336 4.350 -0.007 0.000 0.195 207 E C 0.548 177.138 176.600 -0.016 0.000 1.010 207 E CA 0.439 56.843 56.400 0.006 0.000 0.856 207 E CB -1.706 28.057 29.700 0.105 0.000 0.795 207 E HN 0.064 nan 8.360 nan 0.000 0.504 208 T N 1.652 116.182 114.554 -0.040 0.000 2.829 208 T HA 0.039 4.385 4.350 -0.007 0.000 0.293 208 T C 0.156 174.836 174.700 -0.032 0.000 0.970 208 T CA -0.025 62.063 62.100 -0.021 0.000 1.168 208 T CB 0.592 69.454 68.868 -0.009 0.000 0.911 208 T HN 0.159 nan 8.240 nan 0.000 0.535 209 S N 3.310 119.002 115.700 -0.013 0.000 2.737 209 S HA 0.253 4.719 4.470 -0.007 0.000 0.315 209 S C 1.658 176.260 174.600 0.003 0.000 1.236 209 S CA 0.515 58.711 58.200 -0.007 0.000 1.093 209 S CB -0.745 62.454 63.200 -0.001 0.000 0.832 209 S HN 1.223 nan 8.310 nan 0.000 0.507 210 G N 4.751 113.562 108.800 0.017 0.000 2.187 210 G HA2 -0.356 3.600 3.960 -0.007 0.000 0.261 210 G HA3 -0.356 3.600 3.960 -0.007 0.000 0.261 210 G C 0.890 175.855 174.900 0.109 0.000 1.000 210 G CA 0.867 46.003 45.100 0.060 0.000 0.718 210 G HN 0.775 nan 8.290 nan 0.000 0.519 211 R N -0.758 119.793 120.500 0.085 0.000 2.070 211 R HA -0.029 4.307 4.340 -0.007 0.000 0.232 211 R C 2.161 178.670 176.300 0.348 0.000 1.138 211 R CA 1.686 57.883 56.100 0.162 0.000 0.936 211 R CB -0.322 30.044 30.300 0.111 0.000 0.839 211 R HN 0.607 nan 8.270 nan 0.000 0.429 212 Y N -0.066 120.299 120.300 0.108 0.000 2.224 212 Y HA -0.185 4.361 4.550 -0.008 0.000 0.289 212 Y C 2.510 178.408 175.900 -0.003 0.000 1.146 212 Y CA 0.133 58.283 58.100 0.083 0.000 1.182 212 Y CB -0.066 38.426 38.460 0.053 0.000 0.983 212 Y HN 0.342 nan 8.280 nan 0.000 0.524 213 A N -0.010 122.928 122.820 0.196 0.000 1.902 213 A HA -0.269 4.047 4.320 -0.007 0.000 0.217 213 A C 1.858 179.510 177.584 0.113 0.000 1.181 213 A CA 1.621 53.735 52.037 0.128 0.000 0.623 213 A CB -1.292 17.779 19.000 0.118 0.000 0.818 213 A HN 0.745 nan 8.150 nan 0.000 0.443 214 W N 0.608 121.885 121.300 -0.038 0.000 2.379 214 W HA -0.140 4.517 4.660 -0.005 0.000 0.307 214 W C 1.802 178.185 176.519 -0.227 0.000 1.200 214 W CA 1.928 59.208 57.345 -0.109 0.000 1.297 214 W CB -0.200 29.193 29.460 -0.113 0.000 1.140 214 W HN 0.292 nan 8.180 nan 0.000 0.507 215 I N 0.763 121.330 120.570 -0.005 0.000 2.179 215 I HA -0.323 3.843 4.170 -0.007 0.000 0.242 215 I C 2.638 178.484 176.117 -0.452 0.000 1.088 215 I CA 1.485 62.546 61.300 -0.398 0.000 1.357 215 I CB -1.212 36.575 38.000 -0.355 0.000 1.051 215 I HN 0.104 nan 8.210 nan 0.000 0.409 216 A N 0.667 123.312 122.820 -0.292 0.000 1.883 216 A HA -0.296 4.020 4.320 -0.007 0.000 0.217 216 A C 2.222 179.388 177.584 -0.696 0.000 1.186 216 A CA 2.283 54.052 52.037 -0.446 0.000 0.624 216 A CB -0.632 18.093 19.000 -0.459 0.000 0.822 216 A HN 0.452 nan 8.150 nan 0.000 0.444 217 E N -0.238 119.676 120.200 -0.476 0.000 2.051 217 E HA -0.128 4.218 4.350 -0.007 0.000 0.192 217 E C 1.991 178.388 176.600 -0.339 0.000 0.991 217 E CA 2.180 58.403 56.400 -0.296 0.000 0.799 217 E CB -0.760 28.841 29.700 -0.165 0.000 0.748 217 E HN 0.496 nan 8.360 nan 0.000 0.449 218 T N 1.004 115.186 114.554 -0.620 0.000 2.708 218 T HA -0.110 4.236 4.350 -0.007 0.000 0.266 218 T C 1.861 176.442 174.700 -0.198 0.000 1.037 218 T CA 1.445 63.186 62.100 -0.598 0.000 1.146 218 T CB -0.320 67.769 68.868 -1.299 0.000 0.865 218 T HN 0.127 nan 8.240 nan 0.000 0.435 219 L N 0.247 121.340 121.223 -0.215 0.000 2.079 219 L HA -0.159 4.177 4.340 -0.007 0.000 0.210 219 L C 2.688 179.598 176.870 0.066 0.000 1.081 219 L CA 1.491 56.330 54.840 -0.001 0.000 0.752 219 L CB -0.662 41.367 42.059 -0.050 0.000 0.896 219 L HN 0.442 nan 8.230 nan 0.000 0.433 220 H N 0.903 119.904 119.070 -0.116 0.000 2.357 220 H HA -0.104 4.449 4.556 -0.005 0.000 0.301 220 H C 2.346 177.606 175.328 -0.115 0.000 1.082 220 H CA 1.445 57.463 56.048 -0.051 0.000 1.342 220 H CB 0.223 29.946 29.762 -0.065 0.000 1.389 220 H HN 0.240 nan 8.280 nan 0.000 0.511 221 R N -0.509 119.895 120.500 -0.160 0.000 2.120 221 R HA -0.127 4.209 4.340 -0.007 0.000 0.234 221 R C 1.079 176.954 176.300 -0.709 0.000 1.123 221 R CA 1.456 57.332 56.100 -0.374 0.000 0.975 221 R CB -0.135 29.987 30.300 -0.296 0.000 0.866 221 R HN 0.497 nan 8.270 nan 0.000 0.446 222 H N -0.755 118.105 119.070 -0.350 0.000 2.505 222 H HA 0.153 4.705 4.556 -0.007 0.000 0.289 222 H C -0.529 174.686 175.328 -0.189 0.000 1.052 222 H CA -0.177 55.707 56.048 -0.273 0.000 1.156 222 H CB 0.064 29.805 29.762 -0.036 0.000 1.507 222 H HN 0.173 nan 8.280 nan 0.000 0.548 223 H N -1.180 117.901 119.070 0.019 0.000 2.692 223 H HA -0.142 4.409 4.556 -0.008 0.000 0.316 223 H C -0.336 175.065 175.328 0.122 0.000 1.176 223 H CA 0.475 56.535 56.048 0.020 0.000 1.142 223 H CB -2.297 27.466 29.762 0.001 0.000 1.475 223 H HN 0.158 nan 8.280 nan 0.000 0.423 224 V N 1.273 121.340 119.914 0.256 0.000 2.508 224 V HA 0.004 4.120 4.120 -0.007 0.000 0.281 224 V C 1.071 177.372 176.094 0.344 0.000 1.041 224 V CA -0.058 62.416 62.300 0.289 0.000 1.016 224 V CB 1.501 33.476 31.823 0.254 0.000 0.984 224 V HN 0.340 nan 8.190 nan 0.000 0.478 225 D N 5.246 125.817 120.400 0.285 0.000 2.411 225 D HA 0.405 5.041 4.640 -0.007 0.000 0.225 225 D C -0.767 175.718 176.300 0.309 0.000 1.156 225 D CA -0.090 54.060 54.000 0.250 0.000 0.874 225 D CB 0.124 41.025 40.800 0.167 0.000 1.034 225 D HN 0.487 nan 8.370 nan 0.000 0.502 226 Y N 0.650 120.995 120.300 0.074 0.000 2.597 226 Y HA 0.483 5.031 4.550 -0.003 0.000 0.340 226 Y C -0.311 175.633 175.900 0.074 0.000 1.097 226 Y CA -1.129 57.005 58.100 0.056 0.000 1.037 226 Y CB 1.062 39.529 38.460 0.012 0.000 1.305 226 Y HN 0.043 nan 8.280 nan 0.000 0.463 227 D N 0.761 121.163 120.400 0.004 0.000 2.431 227 D HA 0.164 4.800 4.640 -0.007 0.000 0.227 227 D C -0.347 175.930 176.300 -0.038 0.000 1.030 227 D CA 0.749 54.703 54.000 -0.078 0.000 0.897 227 D CB 1.376 42.184 40.800 0.013 0.000 1.058 227 D HN 0.269 nan 8.370 nan 0.000 0.500 228 V N 1.679 121.668 119.914 0.125 0.000 2.495 228 V HA 0.290 4.406 4.120 -0.007 0.000 0.298 228 V C -0.952 175.367 176.094 0.375 0.000 1.031 228 V CA -0.908 61.505 62.300 0.188 0.000 0.871 228 V CB 2.201 34.093 31.823 0.116 0.000 0.988 228 V HN -0.047 nan 8.190 nan 0.000 0.432 229 F N 4.812 124.912 119.950 0.251 0.000 2.313 229 F HA 0.749 5.273 4.527 -0.004 0.000 0.369 229 F C 0.497 176.403 175.800 0.177 0.000 1.109 229 F CA -0.593 57.588 58.000 0.301 0.000 1.132 229 F CB 0.368 39.528 39.000 0.267 0.000 1.291 229 F HN 0.602 nan 8.300 nan 0.000 0.496 230 A N 3.840 126.663 122.820 0.004 0.000 2.279 230 A HA 0.735 5.051 4.320 -0.007 0.000 0.303 230 A C -0.426 177.240 177.584 0.137 0.000 1.108 230 A CA -0.342 51.735 52.037 0.067 0.000 0.830 230 A CB 1.063 20.024 19.000 -0.066 0.000 1.106 230 A HN 0.673 nan 8.150 nan 0.000 0.493 231 S N 0.041 115.901 115.700 0.268 0.000 2.546 231 S HA 0.644 5.110 4.470 -0.007 0.000 0.274 231 S C -0.390 174.447 174.600 0.395 0.000 1.121 231 S CA -0.433 58.014 58.200 0.412 0.000 0.887 231 S CB 1.501 65.032 63.200 0.552 0.000 1.094 231 S HN 0.834 nan 8.310 nan 0.000 0.474 232 S N 1.992 117.971 115.700 0.465 0.000 2.632 232 S HA 0.642 5.108 4.470 -0.007 0.000 0.271 232 S C -1.619 173.186 174.600 0.342 0.000 1.260 232 S CA -0.266 58.161 58.200 0.380 0.000 1.010 232 S CB 0.769 64.240 63.200 0.453 0.000 0.965 232 S HN 0.629 nan 8.310 nan 0.000 0.534 233 Y N 2.162 122.472 120.300 0.017 0.000 2.294 233 Y HA 0.398 4.945 4.550 -0.005 0.000 0.329 233 Y C -2.209 173.580 175.900 -0.186 0.000 1.135 233 Y CA -0.708 57.458 58.100 0.110 0.000 1.213 233 Y CB 0.467 38.967 38.460 0.065 0.000 1.141 233 Y HN 0.646 nan 8.280 nan 0.000 0.446 234 Y N 7.933 128.004 120.300 -0.382 0.000 2.376 234 Y HA 0.353 4.899 4.550 -0.006 0.000 0.326 234 Y C -1.772 173.484 175.900 -1.072 0.000 0.970 234 Y CA -2.579 55.131 58.100 -0.650 0.000 1.248 234 Y CB 1.372 39.627 38.460 -0.342 0.000 1.117 234 Y HN 0.426 nan 8.280 nan 0.000 0.476 235 P HA -0.241 nan 4.420 nan 0.000 0.219 235 P C 1.144 178.081 177.300 -0.604 0.000 1.144 235 P CA 1.669 64.348 63.100 -0.702 0.000 0.806 235 P CB 0.037 31.480 31.700 -0.428 0.000 0.771 236 F N -1.410 118.165 119.950 -0.624 0.000 2.161 236 F HA -0.113 4.410 4.527 -0.006 0.000 0.300 236 F C 2.198 177.479 175.800 -0.864 0.000 1.089 236 F CA 0.893 58.334 58.000 -0.932 0.000 1.282 236 F CB -0.744 37.226 39.000 -1.717 0.000 1.010 236 F HN 0.025 nan 8.300 nan 0.000 0.485 237 W N -2.790 118.451 121.300 -0.098 0.000 2.340 237 W HA 0.207 4.863 4.660 -0.007 0.000 0.250 237 W C 0.706 177.229 176.519 0.006 0.000 0.952 237 W CA -0.129 57.165 57.345 -0.085 0.000 1.219 237 W CB -0.994 28.390 29.460 -0.127 0.000 0.921 237 W HN 0.090 nan 8.180 nan 0.000 0.603 238 H N 0.872 120.030 119.070 0.146 0.000 2.770 238 H HA 0.381 4.933 4.556 -0.006 0.000 0.315 238 H C 1.484 176.913 175.328 0.167 0.000 1.127 238 H CA 0.281 56.401 56.048 0.121 0.000 1.155 238 H CB -0.324 29.464 29.762 0.044 0.000 1.397 238 H HN 0.033 nan 8.280 nan 0.000 0.538 239 G N 1.281 110.224 108.800 0.239 0.000 2.692 239 G HA2 -0.339 3.617 3.960 -0.007 0.000 0.248 239 G HA3 -0.339 3.617 3.960 -0.007 0.000 0.248 239 G C 0.373 175.419 174.900 0.243 0.000 1.340 239 G CA -0.203 45.017 45.100 0.200 0.000 0.896 239 G HN 0.492 nan 8.290 nan 0.000 0.570 240 T N -1.443 113.210 114.554 0.165 0.000 2.868 240 T HA 0.543 4.889 4.350 -0.007 0.000 0.292 240 T C 1.897 176.650 174.700 0.089 0.000 1.028 240 T CA 0.137 62.312 62.100 0.126 0.000 1.059 240 T CB 1.126 70.031 68.868 0.062 0.000 0.991 240 T HN 0.813 nan 8.240 nan 0.000 0.531 241 L N 0.687 121.915 121.223 0.009 0.000 2.201 241 L HA 0.035 4.371 4.340 -0.007 0.000 0.212 241 L C 2.941 179.760 176.870 -0.086 0.000 1.105 241 L CA 1.142 55.901 54.840 -0.136 0.000 0.775 241 L CB -0.455 41.522 42.059 -0.135 0.000 0.913 241 L HN 0.820 nan 8.230 nan 0.000 0.440 242 K N 0.553 120.934 120.400 -0.031 0.000 2.148 242 K HA -0.219 4.097 4.320 -0.007 0.000 0.204 242 K C 1.850 178.443 176.600 -0.011 0.000 1.050 242 K CA 1.624 57.899 56.287 -0.020 0.000 0.942 242 K CB 0.045 32.541 32.500 -0.006 0.000 0.724 242 K HN 0.215 nan 8.250 nan 0.000 0.446 243 N N 0.636 119.337 118.700 0.002 0.000 2.135 243 N HA -0.173 4.563 4.740 -0.007 0.000 0.186 243 N C 1.816 177.328 175.510 0.002 0.000 1.027 243 N CA 0.912 53.968 53.050 0.010 0.000 0.849 243 N CB -0.164 38.342 38.487 0.031 0.000 1.002 243 N HN 0.131 nan 8.380 nan 0.000 0.425 244 L N 0.720 121.937 121.223 -0.010 0.000 1.990 244 L HA -0.171 4.165 4.340 -0.007 0.000 0.213 244 L C 1.993 178.866 176.870 0.005 0.000 1.072 244 L CA 2.031 56.862 54.840 -0.015 0.000 0.755 244 L CB -1.403 40.548 42.059 -0.179 0.000 0.889 244 L HN 0.215 nan 8.230 nan 0.000 0.432 245 T N -1.216 113.322 114.554 -0.026 0.000 2.684 245 T HA -0.230 4.116 4.350 -0.007 0.000 0.267 245 T C 2.066 176.774 174.700 0.014 0.000 1.036 245 T CA 1.724 63.822 62.100 -0.003 0.000 1.148 245 T CB -0.520 68.338 68.868 -0.017 0.000 0.863 245 T HN 0.557 nan 8.240 nan 0.000 0.436 246 S N 0.321 116.025 115.700 0.007 0.000 2.343 246 S HA -0.106 4.361 4.470 -0.007 0.000 0.219 246 S C 2.221 176.831 174.600 0.017 0.000 1.033 246 S CA 1.467 59.672 58.200 0.008 0.000 1.014 246 S CB -0.758 62.444 63.200 0.003 0.000 0.915 246 S HN 0.263 nan 8.310 nan 0.000 0.435 247 V N 1.618 121.547 119.914 0.025 0.000 2.392 247 V HA -0.091 4.025 4.120 -0.007 0.000 0.249 247 V C 2.262 178.401 176.094 0.076 0.000 1.059 247 V CA 2.055 64.382 62.300 0.044 0.000 1.051 247 V CB -0.476 31.356 31.823 0.014 0.000 0.658 247 V HN 0.598 nan 8.190 nan 0.000 0.455 248 L N -0.709 120.572 121.223 0.096 0.000 2.109 248 L HA -0.105 4.231 4.340 -0.007 0.000 0.207 248 L C 2.540 179.423 176.870 0.020 0.000 1.086 248 L CA 1.893 56.781 54.840 0.080 0.000 0.760 248 L CB -0.799 41.342 42.059 0.138 0.000 0.910 248 L HN 0.329 nan 8.230 nan 0.000 0.437 249 T N -0.966 113.602 114.554 0.022 0.000 2.833 249 T HA -0.148 4.198 4.350 -0.007 0.000 0.269 249 T C 2.133 176.824 174.700 -0.015 0.000 1.054 249 T CA 1.502 63.607 62.100 0.007 0.000 1.135 249 T CB -0.045 68.827 68.868 0.005 0.000 0.869 249 T HN 0.270 nan 8.240 nan 0.000 0.466 250 S N 0.979 116.669 115.700 -0.018 0.000 2.348 250 S HA -0.089 4.377 4.470 -0.007 0.000 0.221 250 S C 2.358 176.934 174.600 -0.041 0.000 1.033 250 S CA 0.914 59.094 58.200 -0.033 0.000 1.010 250 S CB -0.567 62.624 63.200 -0.014 0.000 0.891 250 S HN 0.292 nan 8.310 nan 0.000 0.442 251 V N 2.243 122.126 119.914 -0.051 0.000 2.287 251 V HA -0.264 3.852 4.120 -0.007 0.000 0.248 251 V C 2.659 178.769 176.094 0.026 0.000 1.053 251 V CA 1.856 64.130 62.300 -0.042 0.000 1.027 251 V CB -1.332 30.222 31.823 -0.448 0.000 0.646 251 V HN 0.547 nan 8.190 nan 0.000 0.447 252 A N 0.047 122.859 122.820 -0.014 0.000 1.845 252 A HA -0.268 4.048 4.320 -0.007 0.000 0.215 252 A C 2.018 179.588 177.584 -0.024 0.000 1.195 252 A CA 2.188 54.228 52.037 0.006 0.000 0.616 252 A CB -0.813 18.195 19.000 0.014 0.000 0.832 252 A HN 0.534 nan 8.150 nan 0.000 0.443 253 D N -0.644 119.727 120.400 -0.050 0.000 2.123 253 D HA -0.089 4.547 4.640 -0.007 0.000 0.196 253 D C 2.059 178.265 176.300 -0.156 0.000 0.992 253 D CA 1.948 55.900 54.000 -0.081 0.000 0.833 253 D CB -0.672 40.084 40.800 -0.074 0.000 0.954 253 D HN 0.443 nan 8.370 nan 0.000 0.455 254 T N -0.750 113.653 114.554 -0.251 0.000 2.857 254 T HA -0.099 4.247 4.350 -0.007 0.000 0.266 254 T C 1.088 175.339 174.700 -0.748 0.000 1.048 254 T CA 0.844 62.617 62.100 -0.544 0.000 1.139 254 T CB -0.134 68.265 68.868 -0.782 0.000 0.874 254 T HN 0.221 nan 8.240 nan 0.000 0.455 255 Y N 0.065 120.307 120.300 -0.096 0.000 2.557 255 Y HA 0.467 5.016 4.550 -0.001 0.000 0.247 255 Y C 1.598 177.460 175.900 -0.063 0.000 1.164 255 Y CA -0.865 57.185 58.100 -0.084 0.000 1.218 255 Y CB 0.072 38.498 38.460 -0.057 0.000 1.210 255 Y HN 0.226 nan 8.280 nan 0.000 0.529 256 G N 1.397 110.209 108.800 0.021 0.000 2.356 256 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.296 256 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.296 256 G C -0.046 174.859 174.900 0.008 0.000 1.022 256 G CA 0.109 45.214 45.100 0.008 0.000 0.961 256 G HN 0.064 nan 8.290 nan 0.000 0.510 257 K N -0.253 120.159 120.400 0.021 0.000 2.166 257 K HA 0.524 4.840 4.320 -0.007 0.000 0.245 257 K C 0.620 177.243 176.600 0.038 0.000 0.967 257 K CA -0.843 55.438 56.287 -0.011 0.000 0.863 257 K CB 1.257 33.742 32.500 -0.024 0.000 1.107 257 K HN 0.125 nan 8.250 nan 0.000 0.436 258 K N 0.937 121.364 120.400 0.045 0.000 2.126 258 K HA 0.355 4.672 4.320 -0.007 0.000 0.257 258 K C 0.359 177.035 176.600 0.127 0.000 1.007 258 K CA -0.522 55.804 56.287 0.065 0.000 0.928 258 K CB 0.931 33.460 32.500 0.047 0.000 1.013 258 K HN 0.504 nan 8.250 nan 0.000 0.473 259 V N -1.683 118.305 119.914 0.123 0.000 3.126 259 V HA 0.814 4.930 4.120 -0.007 0.000 0.314 259 V C -0.484 175.692 176.094 0.137 0.000 1.138 259 V CA -1.099 61.312 62.300 0.186 0.000 1.034 259 V CB 1.854 33.784 31.823 0.178 0.000 1.075 259 V HN 1.002 nan 8.190 nan 0.000 0.442 260 M N 0.629 120.331 119.600 0.170 0.000 3.015 260 M HA 0.724 5.200 4.480 -0.007 0.000 0.272 260 M C -2.225 174.173 176.300 0.164 0.000 1.085 260 M CA -0.751 54.620 55.300 0.119 0.000 0.795 260 M CB 1.719 34.353 32.600 0.056 0.000 1.632 260 M HN 0.413 nan 8.290 nan 0.000 0.535 261 V N 2.170 122.181 119.914 0.163 0.000 2.347 261 V HA 0.626 4.742 4.120 -0.007 0.000 0.280 261 V C 0.864 177.071 176.094 0.189 0.000 1.021 261 V CA 0.322 62.734 62.300 0.187 0.000 0.847 261 V CB 0.902 32.841 31.823 0.194 0.000 0.990 261 V HN 1.018 nan 8.190 nan 0.000 0.444 262 A N 4.412 127.262 122.820 0.049 0.000 2.021 262 A HA 0.196 4.512 4.320 -0.007 0.000 0.216 262 A C 0.777 178.367 177.584 0.010 0.000 1.163 262 A CA 0.706 52.661 52.037 -0.135 0.000 0.676 262 A CB 0.139 18.752 19.000 -0.645 0.000 0.818 262 A HN 0.748 nan 8.150 nan 0.000 0.453 263 E N -1.677 118.563 120.200 0.067 0.000 2.331 263 E HA 0.561 4.907 4.350 -0.007 0.000 0.275 263 E C -1.326 175.183 176.600 -0.152 0.000 0.895 263 E CA -0.384 56.077 56.400 0.102 0.000 0.753 263 E CB 2.190 31.954 29.700 0.107 0.000 1.216 263 E HN 0.102 nan 8.360 nan 0.000 0.434 264 T N 0.492 114.939 114.554 -0.178 0.000 2.831 264 T HA 0.548 4.894 4.350 -0.007 0.000 0.333 264 T C -1.885 172.605 174.700 -0.350 0.000 1.684 264 T CA -0.099 61.754 62.100 -0.411 0.000 1.049 264 T CB 1.335 70.144 68.868 -0.097 0.000 1.518 264 T HN 0.667 nan 8.240 nan 0.000 0.491 265 S N 1.473 117.042 115.700 -0.219 0.000 2.660 265 S HA 0.764 5.230 4.470 -0.007 0.000 0.264 265 S C -2.185 172.583 174.600 0.280 0.000 1.131 265 S CA -0.828 57.220 58.200 -0.253 0.000 0.846 265 S CB 1.390 64.677 63.200 0.145 0.000 1.151 265 S HN 1.180 nan 8.310 nan 0.000 0.486 266 Y N 0.302 120.798 120.300 0.325 0.000 2.662 266 Y HA 0.519 5.065 4.550 -0.006 0.000 0.334 266 Y C -0.679 175.481 175.900 0.433 0.000 1.185 266 Y CA 0.164 58.462 58.100 0.329 0.000 1.074 266 Y CB 1.625 40.183 38.460 0.164 0.000 1.330 266 Y HN 1.191 nan 8.280 nan 0.000 0.458 267 T N 1.130 115.553 114.554 -0.219 0.000 2.832 267 T HA 0.236 4.582 4.350 -0.007 0.000 0.296 267 T C 0.063 174.803 174.700 0.068 0.000 0.968 267 T CA -0.045 61.998 62.100 -0.096 0.000 1.107 267 T CB 0.451 69.149 68.868 -0.283 0.000 0.916 267 T HN 0.688 nan 8.240 nan 0.000 0.517 268 Y N 0.732 121.085 120.300 0.087 0.000 2.449 268 Y HA 0.528 5.074 4.550 -0.007 0.000 0.254 268 Y C 0.554 176.476 175.900 0.036 0.000 1.140 268 Y CA -0.524 57.630 58.100 0.089 0.000 1.272 268 Y CB 0.260 38.764 38.460 0.072 0.000 1.114 268 Y HN 0.782 nan 8.280 nan 0.000 0.525 269 T N -0.494 113.726 114.554 -0.558 0.000 2.885 269 T HA 0.615 4.961 4.350 -0.007 0.000 0.322 269 T C 0.096 174.630 174.700 -0.277 0.000 1.387 269 T CA -0.127 61.703 62.100 -0.451 0.000 1.041 269 T CB 1.443 69.879 68.868 -0.720 0.000 1.287 269 T HN 0.214 nan 8.240 nan 0.000 0.491 270 A N 1.849 124.578 122.820 -0.153 0.000 2.195 270 A HA 0.340 4.656 4.320 -0.007 0.000 0.210 270 A C 0.776 178.318 177.584 -0.070 0.000 1.165 270 A CA 0.210 52.181 52.037 -0.110 0.000 0.806 270 A CB -0.299 18.657 19.000 -0.075 0.000 0.847 270 A HN 0.782 nan 8.150 nan 0.000 0.482 271 E N 0.733 120.914 120.200 -0.032 0.000 2.366 271 E HA 0.218 4.564 4.350 -0.007 0.000 0.266 271 E C -1.213 175.463 176.600 0.127 0.000 1.051 271 E CA -0.439 56.003 56.400 0.070 0.000 0.884 271 E CB 0.488 30.286 29.700 0.163 0.000 1.006 271 E HN 0.217 nan 8.360 nan 0.000 0.417 272 D N 2.534 122.961 120.400 0.044 0.000 2.460 272 D HA 0.286 4.922 4.640 -0.007 0.000 0.232 272 D C 0.066 176.244 176.300 -0.203 0.000 1.079 272 D CA -0.641 53.323 54.000 -0.059 0.000 0.864 272 D CB 1.049 41.808 40.800 -0.069 0.000 1.048 272 D HN 0.469 nan 8.370 nan 0.000 0.523 273 G N 2.969 111.343 108.800 -0.710 0.000 3.383 273 G HA2 -0.027 3.929 3.960 -0.007 0.000 0.251 273 G HA3 -0.027 3.929 3.960 -0.007 0.000 0.251 273 G C 0.695 175.300 174.900 -0.491 0.000 1.203 273 G CA -0.148 44.413 45.100 -0.899 0.000 0.852 273 G HN 0.610 nan 8.290 nan 0.000 0.531 274 D N -0.650 119.611 120.400 -0.232 0.000 2.482 274 D HA 0.146 4.782 4.640 -0.007 0.000 0.251 274 D C 1.734 178.157 176.300 0.204 0.000 1.073 274 D CA 1.279 55.297 54.000 0.030 0.000 0.892 274 D CB 0.358 41.194 40.800 0.060 0.000 1.202 274 D HN 0.342 nan 8.370 nan 0.000 0.496 275 G N 0.485 109.363 108.800 0.129 0.000 2.259 275 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.217 275 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.217 275 G C 0.154 175.181 174.900 0.212 0.000 1.001 275 G CA 0.307 45.518 45.100 0.185 0.000 0.627 275 G HN 0.603 nan 8.290 nan 0.000 0.501 276 H N 1.282 120.414 119.070 0.104 0.000 2.552 276 H HA 0.549 5.101 4.556 -0.007 0.000 0.311 276 H C 1.099 176.355 175.328 -0.121 0.000 1.071 276 H CA 0.424 56.446 56.048 -0.044 0.000 1.307 276 H CB 0.736 30.328 29.762 -0.282 0.000 1.416 276 H HN 0.522 nan 8.280 nan 0.000 0.464 277 G N 4.532 113.076 108.800 -0.428 0.000 2.187 277 G HA2 -0.164 3.792 3.960 -0.007 0.000 0.239 277 G HA3 -0.164 3.792 3.960 -0.007 0.000 0.239 277 G C -0.149 174.587 174.900 -0.272 0.000 1.200 277 G CA -0.409 44.490 45.100 -0.335 0.000 0.888 277 G HN 0.732 nan 8.290 nan 0.000 0.482 278 N N 0.906 119.481 118.700 -0.209 0.000 2.493 278 N HA 0.240 4.976 4.740 -0.007 0.000 0.275 278 N C 1.660 177.014 175.510 -0.260 0.000 1.186 278 N CA -0.447 52.480 53.050 -0.204 0.000 0.978 278 N CB 1.156 39.547 38.487 -0.160 0.000 1.184 278 N HN 0.386 nan 8.380 nan 0.000 0.487 279 T N -0.028 114.361 114.554 -0.275 0.000 2.821 279 T HA 0.083 4.429 4.350 -0.007 0.000 0.267 279 T C 0.600 175.091 174.700 -0.348 0.000 1.046 279 T CA 1.043 62.965 62.100 -0.297 0.000 1.139 279 T CB 0.070 68.778 68.868 -0.267 0.000 0.871 279 T HN 0.671 nan 8.240 nan 0.000 0.454 280 A N 1.255 123.816 122.820 -0.431 0.000 2.556 280 A HA 0.719 5.035 4.320 -0.007 0.000 0.294 280 A C -2.869 174.479 177.584 -0.393 0.000 1.091 280 A CA -1.833 49.853 52.037 -0.585 0.000 0.704 280 A CB 1.375 19.606 19.000 -1.281 0.000 1.300 280 A HN -0.013 nan 8.150 nan 0.000 0.406 281 P HA 0.581 nan 4.420 nan 0.000 0.281 281 P C -1.123 176.038 177.300 -0.231 0.000 1.264 281 P CA -0.188 62.719 63.100 -0.322 0.000 0.824 281 P CB 1.366 32.947 31.700 -0.198 0.000 1.092 282 K N 0.487 120.773 120.400 -0.190 0.000 2.548 282 K HA 0.334 4.650 4.320 -0.007 0.000 0.282 282 K C -0.603 175.953 176.600 -0.074 0.000 1.006 282 K CA -0.829 55.381 56.287 -0.128 0.000 0.892 282 K CB 1.337 33.756 32.500 -0.134 0.000 1.499 282 K HN 0.308 nan 8.250 nan 0.000 0.433 283 N N -0.050 118.617 118.700 -0.054 0.000 2.492 283 N HA 0.227 4.963 4.740 -0.007 0.000 0.260 283 N C 0.885 176.392 175.510 -0.005 0.000 1.215 283 N CA 1.504 54.538 53.050 -0.027 0.000 0.923 283 N CB 0.680 39.150 38.487 -0.028 0.000 1.092 283 N HN 0.828 nan 8.380 nan 0.000 0.448 284 G N 0.006 108.814 108.800 0.013 0.000 2.241 284 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.244 284 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.244 284 G C -0.113 174.829 174.900 0.070 0.000 0.998 284 G CA -0.167 44.956 45.100 0.038 0.000 0.621 284 G HN 0.580 nan 8.290 nan 0.000 0.519 285 Q N 0.921 120.753 119.800 0.053 0.000 2.259 285 Q HA 0.521 4.857 4.340 -0.007 0.000 0.246 285 Q C -0.284 175.746 176.000 0.050 0.000 0.920 285 Q CA 0.057 55.889 55.803 0.049 0.000 0.895 285 Q CB 0.994 29.714 28.738 -0.030 0.000 1.220 285 Q HN 0.204 nan 8.270 nan 0.000 0.439 286 T N 2.982 117.560 114.554 0.040 0.000 2.761 286 T HA 0.313 4.659 4.350 -0.007 0.000 0.296 286 T C -0.119 174.630 174.700 0.081 0.000 0.934 286 T CA -0.215 61.910 62.100 0.043 0.000 1.091 286 T CB 0.051 68.928 68.868 0.014 0.000 0.896 286 T HN 0.309 nan 8.240 nan 0.000 0.515 287 L N 4.445 125.730 121.223 0.103 0.000 2.445 287 L HA 0.350 4.686 4.340 -0.007 0.000 0.252 287 L C 1.034 177.981 176.870 0.129 0.000 1.105 287 L CA -0.700 54.249 54.840 0.182 0.000 0.943 287 L CB 0.438 42.603 42.059 0.176 0.000 1.277 287 L HN 0.540 nan 8.230 nan 0.000 0.465 288 N N 0.525 119.265 118.700 0.066 0.000 2.309 288 N HA -0.020 4.716 4.740 -0.007 0.000 0.182 288 N C 0.273 175.784 175.510 0.002 0.000 1.018 288 N CA 0.820 53.878 53.050 0.013 0.000 0.876 288 N CB 0.224 38.694 38.487 -0.028 0.000 0.972 288 N HN 0.540 nan 8.380 nan 0.000 0.434 289 N N 0.882 119.581 118.700 -0.001 0.000 2.384 289 N HA 0.312 5.048 4.740 -0.007 0.000 0.301 289 N C -2.572 173.047 175.510 0.181 0.000 1.133 289 N CA -1.202 51.847 53.050 -0.001 0.000 0.853 289 N CB 2.139 40.485 38.487 -0.235 0.000 1.241 289 N HN -0.011 nan 8.380 nan 0.000 0.502 290 P HA 0.048 nan 4.420 nan 0.000 0.271 290 P C -0.175 177.271 177.300 0.242 0.000 1.218 290 P CA -0.171 63.023 63.100 0.157 0.000 0.780 290 P CB 0.795 32.556 31.700 0.101 0.000 0.901 291 V N 3.550 123.566 119.914 0.170 0.000 2.157 291 V HA 0.153 4.269 4.120 -0.007 0.000 0.241 291 V C 1.091 177.249 176.094 0.106 0.000 1.349 291 V CA 0.675 63.048 62.300 0.122 0.000 1.319 291 V CB -1.394 30.435 31.823 0.010 0.000 1.421 291 V HN 0.885 nan 8.190 nan 0.000 0.501 292 T N -0.854 113.805 114.554 0.175 0.000 2.762 292 T HA 0.413 4.759 4.350 -0.007 0.000 0.301 292 T C 0.679 175.509 174.700 0.217 0.000 1.299 292 T CA -0.392 61.804 62.100 0.160 0.000 1.005 292 T CB 1.678 70.615 68.868 0.114 0.000 1.377 292 T HN -0.204 nan 8.240 nan 0.000 0.504 293 V N 1.170 121.197 119.914 0.189 0.000 2.332 293 V HA -0.145 3.971 4.120 -0.007 0.000 0.248 293 V C 2.951 179.103 176.094 0.097 0.000 1.055 293 V CA 1.791 64.172 62.300 0.135 0.000 1.038 293 V CB -0.781 31.065 31.823 0.038 0.000 0.651 293 V HN 0.824 nan 8.190 nan 0.000 0.450 294 Q N 0.157 120.012 119.800 0.091 0.000 2.119 294 Q HA -0.117 4.219 4.340 -0.007 0.000 0.201 294 Q C 2.369 178.419 176.000 0.083 0.000 0.972 294 Q CA 1.886 57.736 55.803 0.078 0.000 0.847 294 Q CB -0.778 28.008 28.738 0.080 0.000 0.903 294 Q HN 0.670 nan 8.270 nan 0.000 0.433 295 G N 0.629 109.502 108.800 0.121 0.000 2.433 295 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.216 295 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.216 295 G C 1.325 176.289 174.900 0.107 0.000 1.186 295 G CA 0.915 46.088 45.100 0.121 0.000 0.779 295 G HN 0.423 nan 8.290 nan 0.000 0.543 296 Q N 0.226 120.190 119.800 0.274 0.000 2.096 296 Q HA -0.112 4.224 4.340 -0.007 0.000 0.204 296 Q C 2.796 178.871 176.000 0.126 0.000 0.982 296 Q CA 1.768 57.775 55.803 0.341 0.000 0.850 296 Q CB -0.346 28.625 28.738 0.387 0.000 0.901 296 Q HN 0.410 nan 8.270 nan 0.000 0.422 297 A N 1.081 123.934 122.820 0.055 0.000 1.902 297 A HA -0.227 4.089 4.320 -0.007 0.000 0.217 297 A C 1.816 179.372 177.584 -0.046 0.000 1.181 297 A CA 1.623 53.645 52.037 -0.024 0.000 0.623 297 A CB -0.684 18.298 19.000 -0.030 0.000 0.818 297 A HN 0.463 nan 8.150 nan 0.000 0.443 298 N N 0.549 119.224 118.700 -0.042 0.000 2.069 298 N HA -0.154 4.582 4.740 -0.007 0.000 0.191 298 N C 1.972 177.412 175.510 -0.116 0.000 1.031 298 N CA 1.670 54.677 53.050 -0.072 0.000 0.852 298 N CB -0.699 37.750 38.487 -0.063 0.000 1.018 298 N HN 0.464 nan 8.380 nan 0.000 0.423 299 A N 1.011 123.717 122.820 -0.191 0.000 1.873 299 A HA -0.157 4.159 4.320 -0.007 0.000 0.218 299 A C 2.572 180.106 177.584 -0.084 0.000 1.193 299 A CA 2.036 53.920 52.037 -0.255 0.000 0.629 299 A CB -1.029 17.667 19.000 -0.507 0.000 0.826 299 A HN 0.124 nan 8.150 nan 0.000 0.447 300 V N 0.458 120.367 119.914 -0.008 0.000 2.295 300 V HA -0.242 3.874 4.120 -0.007 0.000 0.246 300 V C 2.744 178.822 176.094 -0.025 0.000 1.049 300 V CA 2.138 64.461 62.300 0.037 0.000 1.024 300 V CB -0.914 30.929 31.823 0.034 0.000 0.648 300 V HN 0.630 nan 8.190 nan 0.000 0.447 301 R N 0.396 120.851 120.500 -0.074 0.000 2.105 301 R HA -0.194 4.142 4.340 -0.007 0.000 0.239 301 R C 1.799 178.052 176.300 -0.078 0.000 1.135 301 R CA 2.066 58.112 56.100 -0.089 0.000 0.967 301 R CB -0.668 29.570 30.300 -0.103 0.000 0.861 301 R HN 0.507 nan 8.270 nan 0.000 0.442 302 D N -0.278 120.079 120.400 -0.072 0.000 2.183 302 D HA -0.063 4.573 4.640 -0.007 0.000 0.203 302 D C 1.937 178.194 176.300 -0.072 0.000 0.969 302 D CA 0.730 54.686 54.000 -0.073 0.000 0.842 302 D CB 0.107 40.859 40.800 -0.079 0.000 0.957 302 D HN 0.055 nan 8.370 nan 0.000 0.484 303 V N 0.975 120.861 119.914 -0.046 0.000 2.379 303 V HA -0.158 3.958 4.120 -0.007 0.000 0.245 303 V C 2.467 178.567 176.094 0.010 0.000 1.044 303 V CA 0.893 63.166 62.300 -0.045 0.000 1.036 303 V CB -0.263 31.583 31.823 0.038 0.000 0.664 303 V HN 0.186 nan 8.190 nan 0.000 0.453 304 I N 0.048 120.633 120.570 0.026 0.000 2.208 304 I HA -0.312 3.854 4.170 -0.007 0.000 0.245 304 I C 2.682 178.747 176.117 -0.086 0.000 1.097 304 I CA 1.846 63.152 61.300 0.010 0.000 1.363 304 I CB -0.319 37.625 38.000 -0.093 0.000 1.051 304 I HN 0.361 nan 8.210 nan 0.000 0.413 305 Q N 1.328 121.071 119.800 -0.094 0.000 2.050 305 Q HA -0.194 4.142 4.340 -0.007 0.000 0.202 305 Q C 2.189 178.158 176.000 -0.052 0.000 0.980 305 Q CA 2.411 58.159 55.803 -0.092 0.000 0.840 305 Q CB -0.355 28.335 28.738 -0.080 0.000 0.898 305 Q HN 0.477 nan 8.270 nan 0.000 0.424 306 A N -0.540 122.249 122.820 -0.051 0.000 1.908 306 A HA -0.152 4.164 4.320 -0.007 0.000 0.218 306 A C 2.269 179.854 177.584 0.003 0.000 1.181 306 A CA 1.807 53.813 52.037 -0.051 0.000 0.627 306 A CB -0.821 18.105 19.000 -0.125 0.000 0.818 306 A HN 0.299 nan 8.150 nan 0.000 0.445 307 V N -0.696 119.255 119.914 0.061 0.000 2.453 307 V HA -0.145 3.971 4.120 -0.007 0.000 0.247 307 V C 2.745 178.950 176.094 0.186 0.000 1.048 307 V CA 2.086 64.476 62.300 0.150 0.000 1.049 307 V CB -0.478 31.508 31.823 0.271 0.000 0.672 307 V HN 0.661 nan 8.190 nan 0.000 0.457 308 S N -0.122 115.666 115.700 0.146 0.000 2.383 308 S HA -0.202 4.264 4.470 -0.007 0.000 0.227 308 S C 1.638 176.272 174.600 0.056 0.000 1.026 308 S CA 1.434 59.695 58.200 0.101 0.000 0.981 308 S CB -0.413 62.737 63.200 -0.083 0.000 0.818 308 S HN 0.604 nan 8.310 nan 0.000 0.472 309 D N 0.902 121.318 120.400 0.026 0.000 2.378 309 D HA 0.003 4.639 4.640 -0.007 0.000 0.222 309 D C 1.705 178.021 176.300 0.027 0.000 0.980 309 D CA 0.360 54.368 54.000 0.014 0.000 0.907 309 D CB -0.065 40.733 40.800 -0.004 0.000 0.899 309 D HN 0.304 nan 8.370 nan 0.000 0.527 310 V N -0.152 119.791 119.914 0.048 0.000 2.809 310 V HA 0.106 4.222 4.120 -0.007 0.000 0.256 310 V C 1.568 177.688 176.094 0.044 0.000 1.080 310 V CA 1.131 63.459 62.300 0.047 0.000 1.102 310 V CB -0.658 31.205 31.823 0.067 0.000 0.705 310 V HN 0.416 nan 8.190 nan 0.000 0.475 311 G N -0.487 108.345 108.800 0.054 0.000 2.451 311 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.208 311 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.208 311 G C 0.492 175.430 174.900 0.063 0.000 1.248 311 G CA 0.171 45.299 45.100 0.048 0.000 0.989 311 G HN 0.140 nan 8.290 nan 0.000 0.559 312 E N -0.124 120.106 120.200 0.049 0.000 2.147 312 E HA -0.186 4.160 4.350 -0.007 0.000 0.199 312 E C 2.867 179.499 176.600 0.054 0.000 1.005 312 E CA 1.996 58.427 56.400 0.051 0.000 0.810 312 E CB -0.300 29.421 29.700 0.035 0.000 0.736 312 E HN 0.820 nan 8.360 nan 0.000 0.460 313 A N 0.810 123.660 122.820 0.050 0.000 1.969 313 A HA -0.005 4.311 4.320 -0.007 0.000 0.218 313 A C 1.585 179.206 177.584 0.063 0.000 1.169 313 A CA 1.011 53.078 52.037 0.051 0.000 0.635 313 A CB -0.453 18.574 19.000 0.046 0.000 0.810 313 A HN 0.251 nan 8.150 nan 0.000 0.445 314 G N 0.470 109.322 108.800 0.086 0.000 2.389 314 G HA2 0.381 4.337 3.960 -0.007 0.000 0.287 314 G HA3 0.381 4.337 3.960 -0.007 0.000 0.287 314 G C 0.716 175.653 174.900 0.063 0.000 1.126 314 G CA 0.202 45.367 45.100 0.109 0.000 1.073 314 G HN 0.698 nan 8.290 nan 0.000 0.429 315 I N 0.949 121.477 120.570 -0.070 0.000 3.462 315 I HA 0.530 4.696 4.170 -0.007 0.000 0.290 315 I C 0.845 176.544 176.117 -0.697 0.000 1.236 315 I CA 0.160 61.323 61.300 -0.228 0.000 1.418 315 I CB 0.452 38.374 38.000 -0.130 0.000 1.102 315 I HN 0.517 nan 8.210 nan 0.000 0.441 316 G N 0.437 108.785 108.800 -0.753 0.000 2.322 316 G HA2 0.489 4.445 3.960 -0.007 0.000 0.295 316 G HA3 0.489 4.445 3.960 -0.007 0.000 0.295 316 G C -1.856 172.834 174.900 -0.349 0.000 1.369 316 G CA -0.392 44.034 45.100 -1.124 0.000 0.821 316 G HN -0.077 nan 8.290 nan 0.000 0.536 317 V N -0.187 119.626 119.914 -0.169 0.000 2.841 317 V HA 0.731 4.847 4.120 -0.007 0.000 0.310 317 V C -1.357 174.759 176.094 0.037 0.000 1.090 317 V CA -0.630 61.745 62.300 0.125 0.000 0.930 317 V CB 1.970 33.981 31.823 0.314 0.000 1.014 317 V HN 0.643 nan 8.190 nan 0.000 0.425 318 F N 2.805 122.840 119.950 0.142 0.000 2.477 318 F HA 0.487 5.010 4.527 -0.008 0.000 0.335 318 F C -0.401 175.569 175.800 0.282 0.000 1.130 318 F CA -0.531 57.578 58.000 0.181 0.000 0.948 318 F CB 1.498 40.559 39.000 0.101 0.000 1.154 318 F HN 0.498 nan 8.300 nan 0.000 0.439 319 Y N 3.507 124.066 120.300 0.432 0.000 2.335 319 Y HA 0.161 4.707 4.550 -0.007 0.000 0.331 319 Y C -0.658 175.531 175.900 0.481 0.000 1.094 319 Y CA -0.822 57.544 58.100 0.444 0.000 1.253 319 Y CB 0.610 39.348 38.460 0.463 0.000 1.203 319 Y HN 0.659 nan 8.280 nan 0.000 0.508 320 W N 7.800 129.241 121.300 0.234 0.000 2.335 320 W HA 0.277 4.933 4.660 -0.007 0.000 0.306 320 W C -0.395 176.448 176.519 0.540 0.000 1.216 320 W CA -0.682 56.894 57.345 0.384 0.000 1.237 320 W CB 0.308 29.991 29.460 0.372 0.000 1.243 320 W HN 0.630 nan 8.180 nan 0.000 0.493 321 E N 5.473 125.520 120.200 -0.255 0.000 2.369 321 E HA -0.216 4.130 4.350 -0.007 0.000 0.165 321 E C -1.859 174.881 176.600 0.234 0.000 1.622 321 E CA 0.647 56.917 56.400 -0.216 0.000 0.660 321 E CB -0.719 28.594 29.700 -0.644 0.000 1.085 321 E HN 0.487 nan 8.360 nan 0.000 0.346 322 P HA 0.080 nan 4.420 nan 0.000 0.249 322 P C 0.387 177.861 177.300 0.289 0.000 1.229 322 P CA 0.657 63.917 63.100 0.267 0.000 0.788 322 P CB 0.580 32.316 31.700 0.060 0.000 1.072 323 A N -1.301 121.622 122.820 0.172 0.000 2.594 323 A HA 0.205 4.521 4.320 -0.007 0.000 0.292 323 A C -0.041 177.708 177.584 0.275 0.000 1.026 323 A CA -0.442 51.680 52.037 0.141 0.000 0.983 323 A CB -0.673 18.096 19.000 -0.384 0.000 1.233 323 A HN 0.092 nan 8.150 nan 0.000 0.519 324 W N 3.177 124.556 121.300 0.133 0.000 1.694 324 W HA 0.343 4.999 4.660 -0.007 0.000 0.425 324 W C 0.223 176.861 176.519 0.198 0.000 0.615 324 W CA -1.515 55.909 57.345 0.132 0.000 2.237 324 W CB -0.525 28.969 29.460 0.057 0.000 1.478 324 W HN 0.475 nan 8.180 nan 0.000 0.427 325 I N 1.494 122.365 120.570 0.501 0.000 2.945 325 I HA 0.383 4.549 4.170 -0.007 0.000 0.292 325 I C -1.623 174.692 176.117 0.331 0.000 1.093 325 I CA -2.104 59.434 61.300 0.396 0.000 1.336 325 I CB 0.117 38.309 38.000 0.319 0.000 1.435 325 I HN -0.103 nan 8.210 nan 0.000 0.593 326 P HA -0.028 nan 4.420 nan 0.000 0.269 326 P C 0.718 178.133 177.300 0.191 0.000 1.209 326 P CA -0.198 63.014 63.100 0.187 0.000 0.776 326 P CB 1.337 33.042 31.700 0.007 0.000 0.876 327 V N -0.256 119.811 119.914 0.256 0.000 3.461 327 V HA 0.407 4.523 4.120 -0.007 0.000 0.267 327 V C 0.761 176.891 176.094 0.060 0.000 1.186 327 V CA 1.025 63.425 62.300 0.167 0.000 1.154 327 V CB -0.893 31.055 31.823 0.210 0.000 0.802 327 V HN 0.795 nan 8.190 nan 0.000 0.474 328 G N -0.937 107.888 108.800 0.042 0.000 2.489 328 G HA2 0.497 4.453 3.960 -0.007 0.000 0.291 328 G HA3 0.497 4.453 3.960 -0.007 0.000 0.291 328 G C -3.582 171.285 174.900 -0.056 0.000 1.487 328 G CA -1.002 44.079 45.100 -0.031 0.000 0.795 328 G HN 0.048 nan 8.290 nan 0.000 0.513 329 P HA 0.245 nan 4.420 nan 0.000 0.267 329 P C 1.067 178.279 177.300 -0.147 0.000 1.201 329 P CA 0.698 63.729 63.100 -0.114 0.000 0.775 329 P CB 0.909 32.510 31.700 -0.166 0.000 0.854 330 A N 3.043 125.842 122.820 -0.035 0.000 2.024 330 A HA -0.210 4.106 4.320 -0.007 0.000 0.220 330 A C 1.591 179.189 177.584 0.023 0.000 1.164 330 A CA 1.497 53.541 52.037 0.012 0.000 0.643 330 A CB -1.398 17.623 19.000 0.035 0.000 0.806 330 A HN 0.786 nan 8.150 nan 0.000 0.451 331 H N -1.720 117.359 119.070 0.014 0.000 2.547 331 H HA 0.232 4.784 4.556 -0.007 0.000 0.274 331 H C 0.711 176.040 175.328 0.002 0.000 1.024 331 H CA 0.443 56.499 56.048 0.012 0.000 1.155 331 H CB -0.205 29.565 29.762 0.013 0.000 1.344 331 H HN 0.433 nan 8.280 nan 0.000 0.598 332 R N 0.638 120.957 120.500 -0.301 0.000 2.613 332 R HA 0.197 4.533 4.340 -0.007 0.000 0.361 332 R C 1.630 177.829 176.300 -0.168 0.000 1.072 332 R CA -0.279 55.675 56.100 -0.243 0.000 1.089 332 R CB 0.420 30.530 30.300 -0.317 0.000 1.343 332 R HN 0.228 nan 8.270 nan 0.000 0.571 333 L N 1.162 122.328 121.223 -0.096 0.000 2.040 333 L HA -0.361 3.975 4.340 -0.007 0.000 0.228 333 L C 1.948 178.728 176.870 -0.150 0.000 1.092 333 L CA 1.767 56.560 54.840 -0.078 0.000 0.805 333 L CB -0.050 42.035 42.059 0.042 0.000 0.905 333 L HN 0.253 nan 8.230 nan 0.000 0.443 334 E N -0.453 119.699 120.200 -0.080 0.000 2.085 334 E HA -0.274 4.072 4.350 -0.007 0.000 0.194 334 E C 2.086 178.614 176.600 -0.121 0.000 0.994 334 E CA 1.319 57.678 56.400 -0.068 0.000 0.801 334 E CB -0.212 29.473 29.700 -0.025 0.000 0.743 334 E HN 0.274 nan 8.360 nan 0.000 0.453 335 K N 0.840 121.153 120.400 -0.145 0.000 2.228 335 K HA -0.004 4.312 4.320 -0.007 0.000 0.202 335 K C 1.556 178.001 176.600 -0.257 0.000 1.051 335 K CA 0.633 56.830 56.287 -0.150 0.000 0.960 335 K CB -0.018 32.411 32.500 -0.119 0.000 0.743 335 K HN -0.018 nan 8.250 nan 0.000 0.458 336 N N 0.591 119.031 118.700 -0.433 0.000 2.171 336 N HA -0.076 4.660 4.740 -0.007 0.000 0.184 336 N C 1.263 176.090 175.510 -1.138 0.000 1.021 336 N CA 0.965 53.523 53.050 -0.820 0.000 0.854 336 N CB -0.053 37.809 38.487 -1.043 0.000 0.994 336 N HN 0.182 nan 8.380 nan 0.000 0.426 337 K N 0.930 120.826 120.400 -0.839 0.000 2.113 337 K HA -0.094 4.222 4.320 -0.007 0.000 0.208 337 K C 1.965 178.529 176.600 -0.061 0.000 1.047 337 K CA 1.290 57.406 56.287 -0.285 0.000 0.928 337 K CB -0.134 32.379 32.500 0.021 0.000 0.716 337 K HN 0.151 nan 8.250 nan 0.000 0.446 338 A N 1.410 124.159 122.820 -0.117 0.000 1.858 338 A HA -0.149 4.167 4.320 -0.007 0.000 0.216 338 A C 2.141 179.739 177.584 0.024 0.000 1.190 338 A CA 1.257 53.282 52.037 -0.020 0.000 0.617 338 A CB -0.618 18.363 19.000 -0.032 0.000 0.827 338 A HN 0.153 nan 8.150 nan 0.000 0.443 339 L N -1.811 119.402 121.223 -0.017 0.000 1.994 339 L HA -0.227 4.109 4.340 -0.007 0.000 0.208 339 L C 2.772 179.827 176.870 0.308 0.000 1.071 339 L CA 1.270 56.209 54.840 0.164 0.000 0.745 339 L CB -0.625 41.489 42.059 0.092 0.000 0.892 339 L HN 0.571 nan 8.230 nan 0.000 0.431 340 W N 0.523 121.951 121.300 0.213 0.000 2.321 340 W HA -0.239 4.417 4.660 -0.006 0.000 0.306 340 W C 2.599 179.232 176.519 0.190 0.000 1.217 340 W CA 1.334 58.811 57.345 0.221 0.000 1.257 340 W CB -0.933 28.654 29.460 0.211 0.000 1.145 340 W HN 0.233 nan 8.180 nan 0.000 0.509 341 E N -0.547 119.882 120.200 0.383 0.000 2.072 341 E HA -0.108 4.238 4.350 -0.007 0.000 0.190 341 E C 2.204 178.892 176.600 0.146 0.000 0.982 341 E CA 2.093 58.658 56.400 0.276 0.000 0.803 341 E CB -0.386 29.455 29.700 0.235 0.000 0.755 341 E HN -0.020 nan 8.360 nan 0.000 0.453 342 T N -0.833 113.730 114.554 0.016 0.000 2.770 342 T HA -0.094 4.253 4.350 -0.007 0.000 0.263 342 T C 0.951 175.413 174.700 -0.396 0.000 1.039 342 T CA 1.318 63.249 62.100 -0.282 0.000 1.142 342 T CB -0.287 68.257 68.868 -0.541 0.000 0.868 342 T HN 0.244 nan 8.240 nan 0.000 0.435 343 Y N 0.307 120.677 120.300 0.118 0.000 2.458 343 Y HA 0.425 4.971 4.550 -0.007 0.000 0.256 343 Y C 1.740 177.722 175.900 0.137 0.000 1.159 343 Y CA -0.370 57.796 58.100 0.110 0.000 1.261 343 Y CB 0.099 38.625 38.460 0.110 0.000 1.119 343 Y HN 0.287 nan 8.280 nan 0.000 0.524 344 G N 0.866 109.832 108.800 0.275 0.000 2.273 344 G HA2 -0.339 3.617 3.960 -0.007 0.000 0.280 344 G HA3 -0.339 3.617 3.960 -0.007 0.000 0.280 344 G C 0.792 175.898 174.900 0.342 0.000 1.047 344 G CA 0.677 45.936 45.100 0.266 0.000 0.869 344 G HN 0.476 nan 8.290 nan 0.000 0.502 345 S N -1.252 114.709 115.700 0.435 0.000 2.631 345 S HA 0.513 4.979 4.470 -0.007 0.000 0.217 345 S C 1.313 176.270 174.600 0.595 0.000 0.958 345 S CA 0.554 59.033 58.200 0.466 0.000 0.920 345 S CB 0.944 64.420 63.200 0.460 0.000 0.776 345 S HN 1.397 nan 8.310 nan 0.000 0.517 346 G N 0.696 109.766 108.800 0.449 0.000 2.753 346 G HA2 0.418 4.374 3.960 -0.007 0.000 0.285 346 G HA3 0.418 4.374 3.960 -0.007 0.000 0.285 346 G C 0.472 175.655 174.900 0.472 0.000 1.344 346 G CA -0.548 44.633 45.100 0.136 0.000 1.050 346 G HN 0.454 nan 8.290 nan 0.000 0.532 347 W N -0.410 120.930 121.300 0.067 0.000 2.584 347 W HA 0.513 5.169 4.660 -0.007 0.000 0.264 347 W C -0.091 176.815 176.519 0.646 0.000 1.264 347 W CA 0.625 58.176 57.345 0.343 0.000 1.306 347 W CB -0.434 28.961 29.460 -0.108 0.000 1.110 347 W HN 0.739 nan 8.180 nan 0.000 0.606 348 A N 1.131 123.694 122.820 -0.428 0.000 2.599 348 A HA 0.502 4.818 4.320 -0.007 0.000 0.294 348 A C -0.531 176.974 177.584 -0.132 0.000 1.055 348 A CA -0.014 51.801 52.037 -0.371 0.000 0.683 348 A CB 0.751 19.051 19.000 -1.167 0.000 1.278 348 A HN 0.174 nan 8.150 nan 0.000 0.412 349 T N -1.530 112.982 114.554 -0.070 0.000 2.949 349 T HA 0.588 4.934 4.350 -0.007 0.000 0.287 349 T C 1.346 175.805 174.700 -0.401 0.000 1.034 349 T CA 0.304 62.379 62.100 -0.043 0.000 1.018 349 T CB 1.304 70.259 68.868 0.145 0.000 1.135 349 T HN 1.757 nan 8.240 nan 0.000 0.532 350 S N 0.047 115.179 115.700 -0.946 0.000 2.419 350 S HA -0.165 4.301 4.470 -0.007 0.000 0.233 350 S C 1.559 175.701 174.600 -0.763 0.000 1.016 350 S CA 0.781 58.098 58.200 -1.471 0.000 0.974 350 S CB -1.254 60.992 63.200 -1.590 0.000 0.786 350 S HN 0.763 nan 8.310 nan 0.000 0.492 351 Y N 2.046 122.109 120.300 -0.395 0.000 2.483 351 Y HA 0.191 4.737 4.550 -0.007 0.000 0.291 351 Y C 2.623 178.313 175.900 -0.350 0.000 1.143 351 Y CA 0.306 58.255 58.100 -0.252 0.000 1.289 351 Y CB -0.716 37.675 38.460 -0.116 0.000 0.983 351 Y HN 0.424 nan 8.280 nan 0.000 0.556 352 A N 0.064 122.639 122.820 -0.409 0.000 2.206 352 A HA 0.135 4.451 4.320 -0.007 0.000 0.211 352 A C 2.349 179.582 177.584 -0.584 0.000 1.158 352 A CA 0.888 52.393 52.037 -0.886 0.000 0.761 352 A CB -0.810 17.640 19.000 -0.916 0.000 0.801 352 A HN 0.385 nan 8.150 nan 0.000 0.473 353 A N 1.189 123.795 122.820 -0.356 0.000 1.978 353 A HA -0.205 4.111 4.320 -0.007 0.000 0.220 353 A C 1.931 179.399 177.584 -0.193 0.000 1.170 353 A CA 1.673 53.581 52.037 -0.215 0.000 0.636 353 A CB -0.537 18.354 19.000 -0.181 0.000 0.810 353 A HN 0.814 nan 8.150 nan 0.000 0.448 354 E N -2.308 117.763 120.200 -0.214 0.000 2.204 354 E HA -0.234 4.112 4.350 -0.007 0.000 0.195 354 E C 1.738 178.272 176.600 -0.109 0.000 0.990 354 E CA 1.489 57.814 56.400 -0.125 0.000 0.821 354 E CB -0.386 29.284 29.700 -0.050 0.000 0.750 354 E HN 0.751 nan 8.360 nan 0.000 0.477 355 Y N 0.381 120.434 120.300 -0.412 0.000 2.522 355 Y HA 0.127 4.673 4.550 -0.007 0.000 0.277 355 Y C 0.189 175.978 175.900 -0.185 0.000 1.104 355 Y CA 0.527 58.432 58.100 -0.325 0.000 1.260 355 Y CB 1.043 39.166 38.460 -0.561 0.000 1.151 355 Y HN -0.007 nan 8.280 nan 0.000 0.539 356 D N 0.328 120.688 120.400 -0.066 0.000 2.363 356 D HA 0.200 4.836 4.640 -0.007 0.000 0.258 356 D C -2.294 174.011 176.300 0.008 0.000 1.259 356 D CA -2.345 51.672 54.000 0.028 0.000 0.921 356 D CB 1.318 42.252 40.800 0.224 0.000 1.201 356 D HN 0.036 nan 8.370 nan 0.000 0.524 357 P HA -0.067 nan 4.420 nan 0.000 0.225 357 P C 0.882 178.186 177.300 0.006 0.000 1.156 357 P CA 0.563 63.647 63.100 -0.027 0.000 0.787 357 P CB 0.898 32.569 31.700 -0.048 0.000 0.802 358 E N 1.016 121.240 120.200 0.040 0.000 1.996 358 E HA -0.143 4.203 4.350 -0.007 0.000 0.197 358 E C 1.505 178.190 176.600 0.141 0.000 1.002 358 E CA 1.386 57.828 56.400 0.070 0.000 0.840 358 E CB -0.922 28.827 29.700 0.083 0.000 0.786 358 E HN 0.271 nan 8.360 nan 0.000 0.469 359 D N 0.474 121.028 120.400 0.257 0.000 2.188 359 D HA 0.046 4.682 4.640 -0.007 0.000 0.239 359 D C 1.811 178.445 176.300 0.557 0.000 1.059 359 D CA 1.468 55.750 54.000 0.470 0.000 0.931 359 D CB -0.465 40.636 40.800 0.501 0.000 1.011 359 D HN 0.175 nan 8.370 nan 0.000 0.424 360 A N 0.522 123.694 122.820 0.588 0.000 2.093 360 A HA -0.129 4.187 4.320 -0.007 0.000 0.222 360 A C 2.210 179.962 177.584 0.279 0.000 1.162 360 A CA 2.246 54.485 52.037 0.337 0.000 0.655 360 A CB -1.439 17.631 19.000 0.117 0.000 0.805 360 A HN 0.333 nan 8.150 nan 0.000 0.461 361 G N 0.379 109.290 108.800 0.184 0.000 2.446 361 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.217 361 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.217 361 G C 1.133 176.140 174.900 0.178 0.000 1.168 361 G CA 1.342 46.500 45.100 0.096 0.000 0.771 361 G HN 0.747 nan 8.290 nan 0.000 0.551 362 K N -1.995 118.399 120.400 -0.009 0.000 2.826 362 K HA 0.398 4.715 4.320 -0.007 0.000 0.206 362 K C -0.294 175.951 176.600 -0.591 0.000 1.116 362 K CA -0.582 55.531 56.287 -0.290 0.000 1.045 362 K CB -0.324 31.872 32.500 -0.507 0.000 0.758 362 K HN 0.506 nan 8.250 nan 0.000 0.465 363 W N 1.009 122.388 121.300 0.132 0.000 1.762 363 W HA 0.306 4.962 4.660 -0.007 0.000 0.260 363 W C -0.536 176.227 176.519 0.407 0.000 0.846 363 W CA -1.222 56.228 57.345 0.175 0.000 1.326 363 W CB 0.595 30.218 29.460 0.271 0.000 1.010 363 W HN 0.017 nan 8.180 nan 0.000 0.482 364 F N 1.208 121.449 119.950 0.485 0.000 2.553 364 F HA 0.698 5.221 4.527 -0.007 0.000 0.356 364 F C 0.636 176.631 175.800 0.324 0.000 1.142 364 F CA 0.782 58.910 58.000 0.213 0.000 1.322 364 F CB -0.028 38.958 39.000 -0.023 0.000 1.126 364 F HN -0.063 nan 8.300 nan 0.000 0.599 365 G N 1.171 110.094 108.800 0.205 0.000 2.485 365 G HA2 0.456 4.412 3.960 -0.007 0.000 0.182 365 G HA3 0.456 4.412 3.960 -0.007 0.000 0.182 365 G C -0.340 173.997 174.900 -0.937 0.000 1.172 365 G CA -0.259 44.786 45.100 -0.091 0.000 0.996 365 G HN 1.047 nan 8.290 nan 0.000 0.496 366 G N -0.522 107.030 108.800 -2.081 0.000 2.829 366 G HA2 0.489 4.445 3.960 -0.007 0.000 0.173 366 G HA3 0.489 4.445 3.960 -0.007 0.000 0.173 366 G C 0.328 174.594 174.900 -1.056 0.000 1.476 366 G CA 0.969 44.689 45.100 -2.299 0.000 1.072 366 G HN 1.377 nan 8.290 nan 0.000 0.577 367 S N -0.849 114.462 115.700 -0.649 0.000 2.565 367 S HA 0.476 4.942 4.470 -0.007 0.000 0.274 367 S C 0.815 175.178 174.600 -0.395 0.000 1.309 367 S CA 0.253 58.089 58.200 -0.607 0.000 1.043 367 S CB 1.230 64.170 63.200 -0.434 0.000 0.939 367 S HN 1.087 nan 8.310 nan 0.000 0.504 368 A N 3.282 125.830 122.820 -0.454 0.000 2.431 368 A HA 0.366 4.682 4.320 -0.007 0.000 0.239 368 A C 0.786 178.241 177.584 -0.215 0.000 1.230 368 A CA 0.276 52.151 52.037 -0.271 0.000 0.928 368 A CB 0.055 18.843 19.000 -0.355 0.000 1.006 368 A HN 1.449 nan 8.150 nan 0.000 0.520 369 V N -2.585 117.207 119.914 -0.202 0.000 3.111 369 V HA 0.154 4.270 4.120 -0.007 0.000 0.343 369 V C 0.716 176.885 176.094 0.126 0.000 1.417 369 V CA 0.353 62.652 62.300 -0.003 0.000 1.142 369 V CB -0.355 31.540 31.823 0.119 0.000 1.114 369 V HN 0.441 nan 8.190 nan 0.000 0.520 370 D N 2.061 122.518 120.400 0.094 0.000 2.264 370 D HA -0.222 4.414 4.640 -0.007 0.000 0.208 370 D C 1.284 177.868 176.300 0.472 0.000 0.966 370 D CA 1.502 55.668 54.000 0.276 0.000 0.864 370 D CB -0.245 40.651 40.800 0.160 0.000 0.933 370 D HN 0.679 nan 8.370 nan 0.000 0.499 371 N N 0.433 119.309 118.700 0.294 0.000 2.314 371 N HA -0.079 4.657 4.740 -0.007 0.000 0.200 371 N C 0.726 176.356 175.510 0.201 0.000 1.135 371 N CA 0.036 53.178 53.050 0.154 0.000 0.835 371 N CB 0.214 38.678 38.487 -0.038 0.000 0.989 371 N HN 0.313 nan 8.380 nan 0.000 0.478 372 Q N -0.456 119.580 119.800 0.394 0.000 2.139 372 Q HA 0.378 4.714 4.340 -0.007 0.000 0.219 372 Q C -0.123 176.235 176.000 0.595 0.000 0.805 372 Q CA -0.387 55.707 55.803 0.486 0.000 1.024 372 Q CB 1.362 30.346 28.738 0.412 0.000 1.163 372 Q HN 0.395 nan 8.270 nan 0.000 0.485 373 A N 0.417 123.574 122.820 0.562 0.000 2.246 373 A HA 0.428 4.745 4.320 -0.007 0.000 0.291 373 A C 0.589 178.271 177.584 0.163 0.000 1.103 373 A CA -0.321 51.966 52.037 0.416 0.000 0.844 373 A CB 0.397 19.674 19.000 0.463 0.000 1.136 373 A HN 0.373 nan 8.150 nan 0.000 0.500 374 L N -0.674 120.604 121.223 0.092 0.000 2.667 374 L HA 0.284 4.620 4.340 -0.007 0.000 0.232 374 L C -0.974 175.706 176.870 -0.317 0.000 1.138 374 L CA 0.169 54.897 54.840 -0.188 0.000 0.921 374 L CB -0.366 41.539 42.059 -0.257 0.000 1.180 374 L HN 0.495 nan 8.230 nan 0.000 0.487 375 F N -0.073 119.833 119.950 -0.075 0.000 2.561 375 F HA 0.324 4.847 4.527 -0.007 0.000 0.321 375 F C 0.380 176.149 175.800 -0.052 0.000 1.065 375 F CA -1.682 56.313 58.000 -0.009 0.000 0.934 375 F CB 1.199 40.319 39.000 0.200 0.000 1.215 375 F HN -0.069 nan 8.300 nan 0.000 0.471 376 D N 0.333 120.788 120.400 0.092 0.000 2.433 376 D HA 0.104 4.740 4.640 -0.007 0.000 0.255 376 D C 0.954 177.417 176.300 0.272 0.000 1.226 376 D CA -0.258 53.758 54.000 0.027 0.000 1.015 376 D CB 0.188 40.946 40.800 -0.070 0.000 1.091 376 D HN 0.511 nan 8.370 nan 0.000 0.527 377 F N -0.977 119.091 119.950 0.196 0.000 2.307 377 F HA -0.100 4.423 4.527 -0.007 0.000 0.301 377 F C 1.987 177.840 175.800 0.088 0.000 1.076 377 F CA 0.289 58.381 58.000 0.154 0.000 1.383 377 F CB -0.059 39.029 39.000 0.146 0.000 1.055 377 F HN 0.076 nan 8.300 nan 0.000 0.526 378 K N 0.234 120.780 120.400 0.242 0.000 2.404 378 K HA 0.178 4.494 4.320 -0.007 0.000 0.194 378 K C 1.403 178.064 176.600 0.101 0.000 1.023 378 K CA 0.810 57.172 56.287 0.125 0.000 1.094 378 K CB 0.276 32.808 32.500 0.053 0.000 0.841 378 K HN 0.319 nan 8.250 nan 0.000 0.523 379 G N 2.016 110.875 108.800 0.099 0.000 2.157 379 G HA2 -0.296 3.661 3.960 -0.007 0.000 0.248 379 G HA3 -0.296 3.661 3.960 -0.007 0.000 0.248 379 G C 0.088 175.219 174.900 0.385 0.000 0.979 379 G CA 0.061 45.168 45.100 0.012 0.000 0.650 379 G HN 0.323 nan 8.290 nan 0.000 0.529 380 R N 1.395 122.075 120.500 0.301 0.000 2.404 380 R HA 0.488 4.824 4.340 -0.007 0.000 0.291 380 R C -2.118 174.277 176.300 0.158 0.000 1.025 380 R CA -1.888 54.365 56.100 0.256 0.000 0.991 380 R CB 1.306 31.631 30.300 0.042 0.000 1.053 380 R HN 0.109 nan 8.270 nan 0.000 0.479 381 P HA 0.007 nan 4.420 nan 0.000 0.271 381 P C -0.730 176.327 177.300 -0.404 0.000 1.216 381 P CA 0.235 63.007 63.100 -0.547 0.000 0.771 381 P CB 0.774 32.149 31.700 -0.542 0.000 0.864 382 L N 5.755 126.681 121.223 -0.494 0.000 2.421 382 L HA 0.280 4.616 4.340 -0.007 0.000 0.263 382 L C -0.628 175.983 176.870 -0.431 0.000 1.122 382 L CA -2.107 52.489 54.840 -0.406 0.000 0.804 382 L CB 0.874 42.652 42.059 -0.468 0.000 1.150 382 L HN 0.251 nan 8.230 nan 0.000 0.457 383 P HA -0.139 nan 4.420 nan 0.000 0.225 383 P C 1.149 178.225 177.300 -0.373 0.000 1.148 383 P CA 1.031 63.901 63.100 -0.384 0.000 0.779 383 P CB 0.109 31.703 31.700 -0.176 0.000 0.780 384 S N -0.884 114.638 115.700 -0.297 0.000 2.547 384 S HA -0.073 4.393 4.470 -0.007 0.000 0.235 384 S C 1.791 176.193 174.600 -0.331 0.000 0.980 384 S CA 0.237 58.288 58.200 -0.247 0.000 0.941 384 S CB -1.272 61.822 63.200 -0.177 0.000 0.763 384 S HN 0.021 nan 8.310 nan 0.000 0.532 385 L N 1.830 122.811 121.223 -0.403 0.000 2.291 385 L HA 0.133 4.469 4.340 -0.007 0.000 0.214 385 L C 1.820 178.583 176.870 -0.178 0.000 1.120 385 L CA 1.547 56.198 54.840 -0.316 0.000 0.799 385 L CB -0.772 41.052 42.059 -0.392 0.000 0.925 385 L HN 0.425 nan 8.230 nan 0.000 0.446 386 H N -2.317 116.537 119.070 -0.360 0.000 2.556 386 H HA -0.010 4.542 4.556 -0.007 0.000 0.268 386 H C 2.164 177.060 175.328 -0.720 0.000 0.996 386 H CA 0.323 56.026 56.048 -0.575 0.000 1.157 386 H CB 0.394 29.648 29.762 -0.846 0.000 1.355 386 H HN 0.263 nan 8.280 nan 0.000 0.597 387 V N 0.457 120.122 119.914 -0.415 0.000 2.392 387 V HA -0.278 3.838 4.120 -0.007 0.000 0.249 387 V C 1.608 177.502 176.094 -0.333 0.000 1.059 387 V CA 1.704 63.772 62.300 -0.386 0.000 1.051 387 V CB -0.583 30.971 31.823 -0.448 0.000 0.658 387 V HN 0.385 nan 8.190 nan 0.000 0.455 388 F N 0.026 119.912 119.950 -0.106 0.000 2.333 388 F HA -0.165 4.358 4.527 -0.007 0.000 0.300 388 F C 2.455 178.219 175.800 -0.060 0.000 1.083 388 F CA 1.684 59.652 58.000 -0.054 0.000 1.395 388 F CB -0.146 38.834 39.000 -0.034 0.000 1.056 388 F HN 0.280 nan 8.300 nan 0.000 0.529 389 Q N -1.318 118.493 119.800 0.019 0.000 2.287 389 Q HA -0.038 4.298 4.340 -0.007 0.000 0.201 389 Q C 1.964 178.036 176.000 0.120 0.000 0.946 389 Q CA 0.671 56.488 55.803 0.024 0.000 0.868 389 Q CB -0.453 28.245 28.738 -0.066 0.000 0.967 389 Q HN 0.503 nan 8.270 nan 0.000 0.516 390 Y N 1.137 121.417 120.300 -0.033 0.000 2.256 390 Y HA -0.243 4.303 4.550 -0.007 0.000 0.288 390 Y C 2.561 178.402 175.900 -0.099 0.000 1.155 390 Y CA 0.707 58.762 58.100 -0.075 0.000 1.203 390 Y CB -0.282 38.118 38.460 -0.099 0.000 0.980 390 Y HN 0.085 nan 8.280 nan 0.000 0.530 391 V N -2.016 117.932 119.914 0.057 0.000 2.568 391 V HA -0.255 3.861 4.120 -0.007 0.000 0.253 391 V C 1.352 177.422 176.094 -0.041 0.000 1.072 391 V CA 2.053 64.331 62.300 -0.036 0.000 1.084 391 V CB -0.466 31.308 31.823 -0.082 0.000 0.676 391 V HN 0.254 nan 8.190 nan 0.000 0.469 392 D N 1.255 121.656 120.400 0.002 0.000 2.103 392 D HA -0.066 4.570 4.640 -0.007 0.000 0.199 392 D C 2.460 178.757 176.300 -0.005 0.000 0.978 392 D CA 2.526 56.524 54.000 -0.004 0.000 0.829 392 D CB -0.217 40.598 40.800 0.025 0.000 0.981 392 D HN 0.765 nan 8.370 nan 0.000 0.464 393 T N -3.285 111.276 114.554 0.011 0.000 3.071 393 T HA 0.477 4.823 4.350 -0.007 0.000 0.239 393 T C 1.121 175.794 174.700 -0.046 0.000 0.997 393 T CA 0.619 62.713 62.100 -0.011 0.000 1.134 393 T CB 1.022 69.889 68.868 -0.001 0.000 0.928 393 T HN 0.325 nan 8.240 nan 0.000 0.453 394 G N 0.987 109.746 108.800 -0.067 0.000 2.384 394 G HA2 0.257 4.213 3.960 -0.007 0.000 0.668 394 G HA3 0.257 4.213 3.960 -0.007 0.000 0.668 394 G C -0.665 174.046 174.900 -0.316 0.000 1.280 394 G CA -0.490 44.510 45.100 -0.167 0.000 0.992 394 G HN 0.944 nan 8.290 nan 0.000 0.512 395 T N 1.028 115.358 114.554 -0.374 0.000 2.771 395 T HA 0.696 5.042 4.350 -0.007 0.000 0.281 395 T C -1.620 172.989 174.700 -0.151 0.000 0.982 395 T CA -0.833 61.003 62.100 -0.440 0.000 0.978 395 T CB 1.413 70.008 68.868 -0.456 0.000 0.930 395 T HN 0.625 nan 8.240 nan 0.000 0.447 396 P HA 0.000 nan 4.420 nan 0.000 0.216 396 P CA 0.000 63.062 63.100 -0.063 0.000 0.800 396 P CB 0.000 31.660 31.700 -0.066 0.000 0.726