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 3bje_1_B DATA FIRST_RESID 15 DATA SEQUENCE DLPIGKDGTT LHLKCKSDEL ADRIIFVGDP GRVDVISGYF DKDSIRASRD DATA SEQUENCE HREIRFATGT YKGTPVTVIS TGMGVDNIEI VLNEIHALKE YDMERGQWRH DATA SEQUENCE RKGDADAPSA GPFFDPSTMK IIRLGTCGSP AESVPPLALA VTRHAIGMDN DATA SEQUENCE TSLYYSAGTR ETSKDQQEIR RIVREQTGLR AIDIYTSMAH PNITKSICAA DATA SEQUENCE CDAHNAATGS EADKQQYVIG TTATASGFYG CQGRRVGRFM KHLTVPNMVE DATA SEQUENCE ELGSLKFNLS NGVEVVTNIE METSAICYLS DMLGYQAGAA CVVVSKRVGE DATA SEQUENCE KKMFLGDQLD AAMKRCIKII LEALVSA 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.321 176.300 0.035 0.000 2.045 15 D CA 0.000 54.014 54.000 0.023 0.000 0.868 15 D CB 0.000 40.817 40.800 0.028 0.000 0.688 16 L N 2.552 123.781 121.223 0.010 0.000 2.462 16 L HA 0.527 4.847 4.340 -0.033 0.000 0.255 16 L C -2.650 174.189 176.870 -0.052 0.000 1.076 16 L CA -1.392 53.448 54.840 -0.001 0.000 0.920 16 L CB 0.981 43.037 42.059 -0.005 0.000 1.214 16 L HN -0.258 nan 8.230 nan 0.000 0.472 17 P HA 0.329 nan 4.420 nan 0.000 0.271 17 P C -0.857 176.410 177.300 -0.055 0.000 1.233 17 P CA 0.318 63.393 63.100 -0.041 0.000 0.764 17 P CB 0.463 32.148 31.700 -0.025 0.000 0.825 18 I N 2.453 122.978 120.570 -0.074 0.000 2.439 18 I HA 0.327 4.477 4.170 -0.033 0.000 0.285 18 I C 1.061 177.144 176.117 -0.056 0.000 1.021 18 I CA -0.746 60.512 61.300 -0.071 0.000 1.091 18 I CB 1.978 39.922 38.000 -0.093 0.000 1.242 18 I HN 0.386 nan 8.210 nan 0.000 0.439 19 G N 4.275 113.044 108.800 -0.052 0.000 2.667 19 G HA2 0.057 3.997 3.960 -0.033 0.000 0.250 19 G HA3 0.057 3.997 3.960 -0.033 0.000 0.250 19 G C 0.885 175.764 174.900 -0.035 0.000 1.212 19 G CA -0.408 44.665 45.100 -0.045 0.000 0.874 19 G HN 0.867 nan 8.290 nan 0.000 0.561 20 K N -0.971 119.411 120.400 -0.029 0.000 2.362 20 K HA -0.081 4.219 4.320 -0.033 0.000 0.200 20 K C 1.266 177.853 176.600 -0.021 0.000 1.046 20 K CA 1.614 57.887 56.287 -0.022 0.000 0.952 20 K CB 0.039 32.528 32.500 -0.019 0.000 0.753 20 K HN 0.441 nan 8.250 nan 0.000 0.466 21 D N 0.403 120.790 120.400 -0.023 0.000 2.363 21 D HA -0.005 4.615 4.640 -0.033 0.000 0.220 21 D C 1.211 177.501 176.300 -0.017 0.000 0.994 21 D CA 0.804 54.794 54.000 -0.017 0.000 0.890 21 D CB -0.051 40.739 40.800 -0.017 0.000 0.906 21 D HN 0.437 nan 8.370 nan 0.000 0.530 22 G N 0.014 108.799 108.800 -0.024 0.000 2.143 22 G HA2 -0.249 3.691 3.960 -0.033 0.000 0.249 22 G HA3 -0.249 3.691 3.960 -0.033 0.000 0.249 22 G C 0.397 175.277 174.900 -0.032 0.000 0.981 22 G CA 0.616 45.700 45.100 -0.026 0.000 0.665 22 G HN 0.830 nan 8.290 nan 0.000 0.528 23 T N -0.830 113.704 114.554 -0.034 0.000 2.928 23 T HA 0.711 5.042 4.350 -0.033 0.000 0.284 23 T C 0.854 175.528 174.700 -0.043 0.000 1.008 23 T CA 0.491 62.569 62.100 -0.037 0.000 1.057 23 T CB 1.846 70.695 68.868 -0.032 0.000 1.018 23 T HN 0.943 nan 8.240 nan 0.000 0.493 24 T N 0.855 115.391 114.554 -0.031 0.000 2.732 24 T HA 0.265 4.595 4.350 -0.033 0.000 0.287 24 T C 1.196 175.882 174.700 -0.024 0.000 0.993 24 T CA -0.819 61.275 62.100 -0.010 0.000 0.966 24 T CB 0.296 69.181 68.868 0.029 0.000 1.047 24 T HN 0.430 nan 8.240 nan 0.000 0.527 25 L N -0.075 121.143 121.223 -0.009 0.000 2.131 25 L HA 0.131 4.451 4.340 -0.033 0.000 0.206 25 L C 2.011 178.740 176.870 -0.235 0.000 1.087 25 L CA 1.848 56.602 54.840 -0.143 0.000 0.767 25 L CB -0.840 41.119 42.059 -0.167 0.000 0.917 25 L HN 0.803 nan 8.230 nan 0.000 0.441 26 H N -2.288 116.847 119.070 0.108 0.000 2.393 26 H HA 0.270 4.806 4.556 -0.033 0.000 0.301 26 H C -0.085 175.370 175.328 0.210 0.000 1.019 26 H CA -0.110 56.066 56.048 0.212 0.000 1.311 26 H CB -0.037 29.798 29.762 0.121 0.000 1.475 26 H HN 0.092 nan 8.280 nan 0.000 0.572 27 L N 2.824 124.192 121.223 0.243 0.000 2.385 27 L HA 0.184 4.504 4.340 -0.033 0.000 0.281 27 L C -0.319 176.600 176.870 0.083 0.000 1.106 27 L CA -0.265 54.665 54.840 0.151 0.000 0.856 27 L CB 0.365 42.476 42.059 0.087 0.000 1.186 27 L HN -0.018 nan 8.230 nan 0.000 0.453 28 K N 5.322 125.800 120.400 0.130 0.000 2.997 28 K HA 0.225 4.526 4.320 -0.033 0.000 0.249 28 K C -0.836 175.837 176.600 0.122 0.000 1.284 28 K CA -0.049 56.295 56.287 0.094 0.000 1.245 28 K CB -0.083 32.474 32.500 0.096 0.000 1.670 28 K HN 0.608 nan 8.250 nan 0.000 0.385 29 C N 0.881 120.122 119.300 -0.100 0.000 2.507 29 C HA 0.470 4.910 4.460 -0.033 0.000 0.319 29 C C -0.288 174.609 174.990 -0.156 0.000 1.208 29 C CA -0.811 58.006 59.018 -0.335 0.000 1.619 29 C CB 0.676 27.891 27.740 -0.875 0.000 2.230 29 C HN 0.559 nan 8.230 nan 0.000 0.492 30 K N 2.958 123.304 120.400 -0.089 0.000 2.087 30 K HA 0.323 4.624 4.320 -0.033 0.000 0.255 30 K C 1.115 177.674 176.600 -0.068 0.000 0.988 30 K CA -0.393 55.863 56.287 -0.052 0.000 0.915 30 K CB 1.160 33.657 32.500 -0.006 0.000 1.043 30 K HN 0.705 nan 8.250 nan 0.000 0.457 31 S N 1.607 117.274 115.700 -0.056 0.000 2.374 31 S HA -0.189 4.261 4.470 -0.033 0.000 0.227 31 S C 1.240 175.818 174.600 -0.037 0.000 1.037 31 S CA 2.114 60.281 58.200 -0.055 0.000 1.024 31 S CB -0.338 62.826 63.200 -0.059 0.000 0.861 31 S HN 0.817 nan 8.310 nan 0.000 0.456 32 D N 0.752 121.139 120.400 -0.021 0.000 2.363 32 D HA -0.047 4.574 4.640 -0.033 0.000 0.226 32 D C 1.025 177.335 176.300 0.015 0.000 1.020 32 D CA 0.432 54.430 54.000 -0.003 0.000 0.892 32 D CB -0.375 40.425 40.800 0.000 0.000 0.900 32 D HN 0.451 nan 8.370 nan 0.000 0.531 33 E N -0.789 119.419 120.200 0.013 0.000 2.481 33 E HA 0.141 4.472 4.350 -0.033 0.000 0.198 33 E C -0.154 176.463 176.600 0.029 0.000 1.027 33 E CA -0.350 56.089 56.400 0.063 0.000 0.900 33 E CB 0.611 30.383 29.700 0.121 0.000 0.993 33 E HN 0.136 nan 8.360 nan 0.000 0.482 34 L N 1.149 122.349 121.223 -0.038 0.000 2.287 34 L HA 0.471 4.792 4.340 -0.033 0.000 0.287 34 L C -0.379 176.483 176.870 -0.012 0.000 1.022 34 L CA -0.608 54.199 54.840 -0.055 0.000 0.814 34 L CB 0.984 42.985 42.059 -0.096 0.000 1.217 34 L HN -0.131 nan 8.230 nan 0.000 0.420 35 A N 3.282 126.103 122.820 0.001 0.000 2.313 35 A HA 0.295 4.596 4.320 -0.033 0.000 0.261 35 A C 0.692 178.259 177.584 -0.029 0.000 1.090 35 A CA -0.236 51.792 52.037 -0.014 0.000 0.807 35 A CB 0.138 19.122 19.000 -0.026 0.000 1.055 35 A HN 0.824 nan 8.150 nan 0.000 0.492 36 D N -0.043 120.333 120.400 -0.040 0.000 2.269 36 D HA -0.017 4.603 4.640 -0.033 0.000 0.208 36 D C 0.275 176.517 176.300 -0.097 0.000 0.963 36 D CA 1.156 55.115 54.000 -0.068 0.000 0.864 36 D CB 0.063 40.820 40.800 -0.071 0.000 0.936 36 D HN 0.457 nan 8.370 nan 0.000 0.505 37 R N 0.430 120.883 120.500 -0.079 0.000 2.310 37 R HA 0.602 4.923 4.340 -0.033 0.000 0.324 37 R C -0.359 175.898 176.300 -0.071 0.000 0.955 37 R CA -0.345 55.703 56.100 -0.087 0.000 0.830 37 R CB 1.862 32.117 30.300 -0.075 0.000 1.154 37 R HN -0.071 nan 8.270 nan 0.000 0.458 38 I N 4.219 124.729 120.570 -0.100 0.000 2.582 38 I HA 0.411 4.561 4.170 -0.033 0.000 0.292 38 I C -0.367 175.682 176.117 -0.113 0.000 1.066 38 I CA -0.840 60.411 61.300 -0.082 0.000 1.053 38 I CB 2.357 40.268 38.000 -0.149 0.000 1.241 38 I HN 0.424 nan 8.210 nan 0.000 0.421 39 I N 5.387 125.965 120.570 0.014 0.000 2.354 39 I HA 0.340 4.490 4.170 -0.033 0.000 0.292 39 I C -0.880 175.357 176.117 0.199 0.000 0.989 39 I CA -0.516 60.809 61.300 0.043 0.000 1.188 39 I CB 1.130 39.181 38.000 0.085 0.000 1.342 39 I HN 0.264 nan 8.210 nan 0.000 0.457 40 F N 6.182 126.164 119.950 0.054 0.000 2.408 40 F HA 0.504 5.012 4.527 -0.032 0.000 0.344 40 F C 0.296 176.123 175.800 0.044 0.000 1.112 40 F CA -1.030 57.004 58.000 0.056 0.000 1.096 40 F CB 1.608 40.639 39.000 0.051 0.000 1.129 40 F HN 0.090 nan 8.300 nan 0.000 0.486 41 V N 0.380 120.423 119.914 0.216 0.000 2.914 41 V HA 0.857 4.958 4.120 -0.033 0.000 0.314 41 V C 0.419 176.545 176.094 0.054 0.000 1.084 41 V CA -0.461 61.906 62.300 0.112 0.000 0.963 41 V CB 1.274 33.147 31.823 0.082 0.000 1.025 41 V HN 0.735 nan 8.190 nan 0.000 0.432 42 G N 0.919 109.740 108.800 0.035 0.000 2.404 42 G HA2 -0.058 3.882 3.960 -0.033 0.000 0.213 42 G HA3 -0.058 3.882 3.960 -0.033 0.000 0.213 42 G C 0.414 175.315 174.900 0.002 0.000 1.189 42 G CA 0.853 45.957 45.100 0.005 0.000 0.796 42 G HN 0.846 nan 8.290 nan 0.000 0.532 43 D N 0.858 121.265 120.400 0.012 0.000 2.339 43 D HA 0.234 4.854 4.640 -0.033 0.000 0.256 43 D C -1.242 175.065 176.300 0.012 0.000 1.214 43 D CA -2.355 51.649 54.000 0.006 0.000 0.877 43 D CB 1.719 42.523 40.800 0.008 0.000 1.111 43 D HN -0.022 nan 8.370 nan 0.000 0.478 44 P HA -0.083 nan 4.420 nan 0.000 0.218 44 P C 1.322 178.629 177.300 0.011 0.000 1.146 44 P CA 0.995 64.103 63.100 0.014 0.000 0.813 44 P CB 0.138 31.843 31.700 0.009 0.000 0.778 45 G N -0.139 108.664 108.800 0.005 0.000 2.432 45 G HA2 -0.268 3.672 3.960 -0.033 0.000 0.219 45 G HA3 -0.268 3.672 3.960 -0.033 0.000 0.219 45 G C 1.745 176.648 174.900 0.005 0.000 1.135 45 G CA 0.324 45.425 45.100 0.003 0.000 0.767 45 G HN 0.256 nan 8.290 nan 0.000 0.550 46 R N -0.145 120.362 120.500 0.012 0.000 2.235 46 R HA 0.090 4.410 4.340 -0.033 0.000 0.213 46 R C 2.412 178.717 176.300 0.008 0.000 1.059 46 R CA 0.364 56.473 56.100 0.015 0.000 0.997 46 R CB -0.096 30.217 30.300 0.022 0.000 0.884 46 R HN 0.279 nan 8.270 nan 0.000 0.462 47 V N 1.138 121.057 119.914 0.008 0.000 2.295 47 V HA -0.262 3.838 4.120 -0.033 0.000 0.246 47 V C 1.484 177.542 176.094 -0.059 0.000 1.049 47 V CA 2.065 64.363 62.300 -0.004 0.000 1.024 47 V CB -0.335 31.499 31.823 0.018 0.000 0.648 47 V HN 0.335 nan 8.190 nan 0.000 0.447 48 D N -0.236 120.134 120.400 -0.050 0.000 2.178 48 D HA -0.103 4.517 4.640 -0.033 0.000 0.202 48 D C 2.124 178.382 176.300 -0.069 0.000 0.974 48 D CA 1.052 55.009 54.000 -0.072 0.000 0.841 48 D CB -0.245 40.526 40.800 -0.049 0.000 0.953 48 D HN 0.326 nan 8.370 nan 0.000 0.478 49 V N 1.058 120.959 119.914 -0.022 0.000 2.295 49 V HA -0.202 3.898 4.120 -0.033 0.000 0.246 49 V C 2.490 178.640 176.094 0.093 0.000 1.049 49 V CA 1.136 63.458 62.300 0.037 0.000 1.024 49 V CB -0.306 31.556 31.823 0.064 0.000 0.648 49 V HN 0.190 nan 8.190 nan 0.000 0.447 50 I N 1.071 121.644 120.570 0.004 0.000 2.286 50 I HA -0.183 3.967 4.170 -0.033 0.000 0.245 50 I C 2.648 178.574 176.117 -0.317 0.000 1.104 50 I CA 1.691 62.970 61.300 -0.035 0.000 1.397 50 I CB -0.440 37.521 38.000 -0.064 0.000 1.072 50 I HN 0.477 nan 8.210 nan 0.000 0.417 51 S N 0.839 116.205 115.700 -0.557 0.000 2.447 51 S HA -0.077 4.373 4.470 -0.033 0.000 0.233 51 S C 2.076 176.358 174.600 -0.529 0.000 1.006 51 S CA 0.910 58.457 58.200 -1.088 0.000 0.957 51 S CB -0.954 61.864 63.200 -0.636 0.000 0.773 51 S HN 0.482 nan 8.310 nan 0.000 0.507 52 G N -0.292 108.356 108.800 -0.254 0.000 2.509 52 G HA2 -0.074 3.866 3.960 -0.033 0.000 0.218 52 G HA3 -0.074 3.866 3.960 -0.033 0.000 0.218 52 G C 0.882 175.653 174.900 -0.215 0.000 1.124 52 G CA 0.416 45.394 45.100 -0.204 0.000 0.776 52 G HN 0.656 nan 8.290 nan 0.000 0.547 53 Y N -0.617 119.655 120.300 -0.046 0.000 2.482 53 Y HA 0.340 4.870 4.550 -0.034 0.000 0.270 53 Y C 0.787 176.905 175.900 0.364 0.000 1.152 53 Y CA -1.113 57.065 58.100 0.131 0.000 1.292 53 Y CB 0.119 38.648 38.460 0.115 0.000 1.070 53 Y HN -0.058 nan 8.280 nan 0.000 0.528 54 F N 1.124 121.229 119.950 0.259 0.000 2.485 54 F HA 0.025 4.533 4.527 -0.032 0.000 0.327 54 F C 0.866 176.754 175.800 0.148 0.000 1.203 54 F CA -1.237 56.905 58.000 0.236 0.000 1.295 54 F CB -0.013 39.078 39.000 0.152 0.000 1.191 54 F HN -0.038 nan 8.300 nan 0.000 0.588 55 D N 0.618 121.191 120.400 0.288 0.000 2.449 55 D HA -0.037 4.583 4.640 -0.033 0.000 0.236 55 D C 0.233 176.602 176.300 0.115 0.000 1.149 55 D CA 0.012 54.084 54.000 0.122 0.000 0.878 55 D CB 0.396 41.219 40.800 0.039 0.000 1.198 55 D HN 0.338 nan 8.370 nan 0.000 0.446 56 K N 1.361 121.799 120.400 0.064 0.000 2.489 56 K HA -0.112 4.188 4.320 -0.033 0.000 0.278 56 K C -0.163 176.465 176.600 0.047 0.000 1.000 56 K CA 0.115 56.431 56.287 0.048 0.000 1.012 56 K CB 0.287 32.801 32.500 0.023 0.000 0.903 56 K HN 0.297 nan 8.250 nan 0.000 0.485 57 D N 1.709 122.137 120.400 0.047 0.000 2.911 57 D HA -0.174 4.446 4.640 -0.033 0.000 0.227 57 D C 0.495 176.826 176.300 0.052 0.000 1.164 57 D CA 1.526 55.550 54.000 0.041 0.000 0.782 57 D CB -1.335 39.480 40.800 0.025 0.000 1.094 57 D HN 0.634 nan 8.370 nan 0.000 0.425 58 S N -1.163 114.587 115.700 0.082 0.000 2.503 58 S HA 0.129 4.579 4.470 -0.033 0.000 0.215 58 S C 0.964 175.630 174.600 0.110 0.000 1.003 58 S CA -0.391 57.859 58.200 0.083 0.000 0.910 58 S CB 0.382 63.631 63.200 0.082 0.000 0.790 58 S HN 0.331 nan 8.310 nan 0.000 0.514 59 I N 3.798 124.456 120.570 0.148 0.000 2.581 59 I HA 0.126 4.277 4.170 -0.033 0.000 0.285 59 I C 1.615 177.787 176.117 0.092 0.000 1.129 59 I CA -0.110 61.286 61.300 0.161 0.000 1.397 59 I CB 0.620 38.707 38.000 0.145 0.000 1.399 59 I HN 0.429 nan 8.210 nan 0.000 0.537 60 R N 5.015 125.571 120.500 0.093 0.000 2.419 60 R HA 0.618 4.938 4.340 -0.033 0.000 0.235 60 R C 0.033 176.380 176.300 0.078 0.000 0.899 60 R CA -0.176 55.967 56.100 0.071 0.000 1.048 60 R CB 0.656 30.996 30.300 0.067 0.000 1.182 60 R HN 0.518 nan 8.270 nan 0.000 0.544 61 A N 0.612 123.487 122.820 0.092 0.000 2.540 61 A HA 0.645 4.945 4.320 -0.033 0.000 0.297 61 A C -1.225 176.264 177.584 -0.158 0.000 1.056 61 A CA -0.551 51.544 52.037 0.096 0.000 0.700 61 A CB 2.204 21.387 19.000 0.305 0.000 1.280 61 A HN 0.106 nan 8.150 nan 0.000 0.398 62 S N 0.582 116.044 115.700 -0.396 0.000 2.543 62 S HA 0.818 5.268 4.470 -0.033 0.000 0.274 62 S C -1.112 173.137 174.600 -0.584 0.000 1.149 62 S CA -0.529 57.161 58.200 -0.850 0.000 0.866 62 S CB 1.438 64.395 63.200 -0.404 0.000 1.111 62 S HN 1.222 nan 8.310 nan 0.000 0.457 63 R N 1.766 121.883 120.500 -0.639 0.000 2.634 63 R HA 0.491 4.811 4.340 -0.033 0.000 0.263 63 R C -2.269 174.038 176.300 0.011 0.000 1.060 63 R CA -0.477 55.556 56.100 -0.112 0.000 0.898 63 R CB 1.289 31.677 30.300 0.148 0.000 1.253 63 R HN 0.627 nan 8.270 nan 0.000 0.461 64 D N 1.198 121.637 120.400 0.066 0.000 2.481 64 D HA 0.367 4.987 4.640 -0.033 0.000 0.244 64 D C -1.309 175.109 176.300 0.196 0.000 1.057 64 D CA -0.092 53.973 54.000 0.109 0.000 0.848 64 D CB 1.835 42.666 40.800 0.052 0.000 1.388 64 D HN 0.484 nan 8.370 nan 0.000 0.475 65 H N 0.883 119.996 119.070 0.072 0.000 3.129 65 H HA 0.328 4.865 4.556 -0.031 0.000 0.342 65 H C 0.247 175.612 175.328 0.062 0.000 1.092 65 H CA -0.337 55.746 56.048 0.059 0.000 1.310 65 H CB 0.857 30.659 29.762 0.065 0.000 1.932 65 H HN 0.438 nan 8.280 nan 0.000 0.507 66 R N 0.764 121.008 120.500 -0.428 0.000 3.726 66 R HA -0.228 4.092 4.340 -0.033 0.000 0.510 66 R C 0.836 177.078 176.300 -0.096 0.000 0.241 66 R CA 1.806 57.737 56.100 -0.282 0.000 1.592 66 R CB -0.838 29.263 30.300 -0.333 0.000 0.955 66 R HN 0.881 nan 8.270 nan 0.000 0.585 67 E N 1.880 122.045 120.200 -0.059 0.000 2.502 67 E HA -0.008 4.322 4.350 -0.033 0.000 0.194 67 E C 0.132 176.738 176.600 0.010 0.000 1.062 67 E CA 0.676 57.063 56.400 -0.021 0.000 0.867 67 E CB 0.245 29.929 29.700 -0.026 0.000 0.888 67 E HN 0.292 nan 8.360 nan 0.000 0.510 68 I N 2.569 123.163 120.570 0.040 0.000 2.337 68 I HA 0.327 4.477 4.170 -0.033 0.000 0.285 68 I C 0.147 176.357 176.117 0.155 0.000 1.041 68 I CA -0.542 60.816 61.300 0.097 0.000 1.199 68 I CB 0.547 38.630 38.000 0.139 0.000 1.370 68 I HN -0.068 nan 8.210 nan 0.000 0.470 69 R N 6.034 126.622 120.500 0.148 0.000 2.711 69 R HA 0.762 5.082 4.340 -0.033 0.000 0.284 69 R C -0.922 175.532 176.300 0.257 0.000 0.968 69 R CA -0.705 55.491 56.100 0.160 0.000 0.924 69 R CB 2.799 33.143 30.300 0.073 0.000 1.162 69 R HN 0.501 nan 8.270 nan 0.000 0.465 70 F N -0.663 119.341 119.950 0.090 0.000 2.626 70 F HA 0.888 5.395 4.527 -0.034 0.000 0.311 70 F C -1.656 174.211 175.800 0.113 0.000 1.088 70 F CA -1.099 56.968 58.000 0.112 0.000 0.949 70 F CB 1.916 40.990 39.000 0.124 0.000 1.322 70 F HN 0.576 nan 8.300 nan 0.000 0.461 71 A N 1.507 124.393 122.820 0.110 0.000 2.455 71 A HA 0.743 5.043 4.320 -0.033 0.000 0.300 71 A C -1.329 176.513 177.584 0.430 0.000 1.040 71 A CA -0.714 51.354 52.037 0.051 0.000 0.697 71 A CB 1.587 20.613 19.000 0.043 0.000 1.265 71 A HN 0.838 nan 8.150 nan 0.000 0.407 72 T N 1.342 116.121 114.554 0.375 0.000 2.812 72 T HA 0.733 5.063 4.350 -0.033 0.000 0.282 72 T C 0.474 175.296 174.700 0.203 0.000 0.990 72 T CA 0.288 62.579 62.100 0.318 0.000 0.960 72 T CB 1.583 70.640 68.868 0.315 0.000 0.948 72 T HN 1.346 nan 8.240 nan 0.000 0.438 73 G N 1.694 110.470 108.800 -0.040 0.000 3.039 73 G HA2 0.785 4.726 3.960 -0.033 0.000 0.202 73 G HA3 0.785 4.726 3.960 -0.033 0.000 0.202 73 G C -0.714 174.008 174.900 -0.297 0.000 1.151 73 G CA -0.411 44.635 45.100 -0.091 0.000 0.836 73 G HN 0.851 nan 8.290 nan 0.000 0.598 74 T N -3.011 111.387 114.554 -0.260 0.000 2.906 74 T HA 0.638 4.968 4.350 -0.033 0.000 0.295 74 T C -1.857 172.776 174.700 -0.112 0.000 1.075 74 T CA -0.597 61.388 62.100 -0.192 0.000 1.005 74 T CB 2.311 71.134 68.868 -0.076 0.000 1.136 74 T HN 0.835 nan 8.240 nan 0.000 0.498 75 Y N 1.399 121.599 120.300 -0.168 0.000 2.329 75 Y HA 0.449 4.979 4.550 -0.032 0.000 0.328 75 Y C 0.394 176.283 175.900 -0.019 0.000 0.992 75 Y CA -0.909 57.166 58.100 -0.041 0.000 1.151 75 Y CB 1.113 39.566 38.460 -0.012 0.000 1.150 75 Y HN 0.968 nan 8.280 nan 0.000 0.450 76 K N 4.692 124.785 120.400 -0.512 0.000 3.012 76 K HA -0.268 4.032 4.320 -0.033 0.000 0.259 76 K C 0.949 177.463 176.600 -0.144 0.000 0.989 76 K CA 1.101 57.184 56.287 -0.339 0.000 0.728 76 K CB -1.573 30.689 32.500 -0.397 0.000 1.260 76 K HN 1.338 nan 8.250 nan 0.000 0.480 77 G N -1.305 107.435 108.800 -0.102 0.000 2.217 77 G HA2 -0.304 3.636 3.960 -0.033 0.000 0.246 77 G HA3 -0.304 3.636 3.960 -0.033 0.000 0.246 77 G C 0.227 175.101 174.900 -0.044 0.000 0.990 77 G CA 0.494 45.558 45.100 -0.059 0.000 0.627 77 G HN 0.326 nan 8.290 nan 0.000 0.522 78 T N 3.742 118.276 114.554 -0.033 0.000 2.817 78 T HA 0.536 4.866 4.350 -0.033 0.000 0.293 78 T C -2.355 172.313 174.700 -0.052 0.000 0.964 78 T CA -0.768 61.316 62.100 -0.026 0.000 1.085 78 T CB 1.970 70.840 68.868 0.003 0.000 0.921 78 T HN 0.073 nan 8.240 nan 0.000 0.502 79 P HA 0.283 nan 4.420 nan 0.000 0.268 79 P C -1.086 176.143 177.300 -0.118 0.000 1.204 79 P CA -0.210 62.836 63.100 -0.089 0.000 0.768 79 P CB 0.512 32.180 31.700 -0.053 0.000 0.842 80 V N 3.410 123.194 119.914 -0.217 0.000 2.841 80 V HA 0.470 4.570 4.120 -0.033 0.000 0.310 80 V C -0.135 175.856 176.094 -0.173 0.000 1.090 80 V CA -0.401 61.764 62.300 -0.225 0.000 0.930 80 V CB 2.604 34.221 31.823 -0.344 0.000 1.014 80 V HN 0.410 nan 8.190 nan 0.000 0.425 81 T N 3.004 117.574 114.554 0.027 0.000 2.841 81 T HA 0.584 4.914 4.350 -0.033 0.000 0.283 81 T C -0.869 174.008 174.700 0.296 0.000 1.000 81 T CA -0.393 61.833 62.100 0.209 0.000 0.977 81 T CB 1.924 70.901 68.868 0.182 0.000 0.979 81 T HN 0.542 nan 8.240 nan 0.000 0.446 82 V N 4.976 125.147 119.914 0.428 0.000 2.513 82 V HA 0.721 4.821 4.120 -0.033 0.000 0.299 82 V C -1.150 175.142 176.094 0.330 0.000 1.035 82 V CA -0.761 61.742 62.300 0.337 0.000 0.889 82 V CB 0.861 32.848 31.823 0.273 0.000 0.988 82 V HN 0.826 nan 8.190 nan 0.000 0.440 83 I N 6.008 126.773 120.570 0.325 0.000 2.499 83 I HA 0.431 4.581 4.170 -0.033 0.000 0.288 83 I C -0.035 176.206 176.117 0.207 0.000 1.048 83 I CA -0.497 60.988 61.300 0.308 0.000 1.062 83 I CB 2.490 40.703 38.000 0.354 0.000 1.238 83 I HN 0.713 nan 8.210 nan 0.000 0.426 84 S N 1.920 117.699 115.700 0.132 0.000 2.537 84 S HA 0.276 4.727 4.470 -0.033 0.000 0.275 84 S C 0.762 175.350 174.600 -0.020 0.000 1.272 84 S CA -0.227 58.005 58.200 0.053 0.000 1.050 84 S CB 1.315 64.543 63.200 0.046 0.000 0.961 84 S HN 0.798 nan 8.310 nan 0.000 0.496 85 T N -0.275 114.217 114.554 -0.104 0.000 3.022 85 T HA 0.520 4.851 4.350 -0.033 0.000 0.250 85 T C 1.236 175.873 174.700 -0.106 0.000 1.060 85 T CA 0.269 62.258 62.100 -0.185 0.000 1.013 85 T CB -0.862 67.791 68.868 -0.358 0.000 0.982 85 T HN 1.825 nan 8.240 nan 0.000 0.508 86 G N 2.072 110.835 108.800 -0.061 0.000 2.698 86 G HA2 -0.175 3.765 3.960 -0.033 0.000 0.233 86 G HA3 -0.175 3.765 3.960 -0.033 0.000 0.233 86 G C -0.432 174.441 174.900 -0.046 0.000 1.352 86 G CA -0.314 44.759 45.100 -0.045 0.000 0.879 86 G HN 0.593 nan 8.290 nan 0.000 0.567 87 M N 1.255 120.835 119.600 -0.033 0.000 2.188 87 M HA 0.544 5.004 4.480 -0.033 0.000 0.357 87 M C 0.757 177.047 176.300 -0.017 0.000 1.204 87 M CA 0.838 56.127 55.300 -0.018 0.000 1.095 87 M CB 0.932 33.525 32.600 -0.011 0.000 1.604 87 M HN 2.436 nan 8.290 nan 0.000 0.464 88 G N 0.868 109.664 108.800 -0.007 0.000 2.570 88 G HA2 -0.082 3.859 3.960 -0.033 0.000 0.686 88 G HA3 -0.082 3.859 3.960 -0.033 0.000 0.686 88 G C 0.033 174.932 174.900 -0.002 0.000 1.257 88 G CA -0.545 44.557 45.100 0.004 0.000 0.846 88 G HN 0.829 nan 8.290 nan 0.000 0.627 89 V N -1.610 118.317 119.914 0.022 0.000 2.626 89 V HA -0.011 4.089 4.120 -0.033 0.000 0.252 89 V C 2.485 178.588 176.094 0.016 0.000 1.067 89 V CA 2.580 64.900 62.300 0.035 0.000 1.081 89 V CB -0.639 31.230 31.823 0.078 0.000 0.686 89 V HN 0.983 nan 8.190 nan 0.000 0.468 90 D N 1.400 121.803 120.400 0.006 0.000 2.117 90 D HA -0.242 4.379 4.640 -0.033 0.000 0.197 90 D C 1.695 177.962 176.300 -0.054 0.000 0.987 90 D CA 2.050 56.041 54.000 -0.016 0.000 0.829 90 D CB -0.761 40.027 40.800 -0.020 0.000 0.961 90 D HN 0.503 nan 8.370 nan 0.000 0.460 91 N N 0.380 119.040 118.700 -0.067 0.000 2.166 91 N HA -0.068 4.652 4.740 -0.033 0.000 0.186 91 N C 1.856 177.289 175.510 -0.128 0.000 1.019 91 N CA 0.674 53.660 53.050 -0.107 0.000 0.856 91 N CB -0.156 38.272 38.487 -0.099 0.000 0.993 91 N HN 0.185 nan 8.380 nan 0.000 0.426 92 I N 1.265 121.772 120.570 -0.105 0.000 2.226 92 I HA -0.188 3.963 4.170 -0.033 0.000 0.245 92 I C 2.303 178.391 176.117 -0.048 0.000 1.100 92 I CA 1.180 62.418 61.300 -0.104 0.000 1.374 92 I CB -1.132 36.856 38.000 -0.020 0.000 1.057 92 I HN 0.333 nan 8.210 nan 0.000 0.413 93 E N 1.277 121.456 120.200 -0.036 0.000 2.085 93 E HA -0.219 4.111 4.350 -0.033 0.000 0.194 93 E C 2.372 178.968 176.600 -0.007 0.000 0.994 93 E CA 1.346 57.731 56.400 -0.024 0.000 0.801 93 E CB -0.063 29.643 29.700 0.011 0.000 0.743 93 E HN 0.458 nan 8.360 nan 0.000 0.453 94 I N 0.357 120.893 120.570 -0.057 0.000 2.099 94 I HA -0.294 3.856 4.170 -0.033 0.000 0.239 94 I C 2.581 178.688 176.117 -0.016 0.000 1.066 94 I CA 1.003 62.250 61.300 -0.089 0.000 1.324 94 I CB -0.282 37.552 38.000 -0.277 0.000 1.037 94 I HN -0.002 nan 8.210 nan 0.000 0.401 95 V N 0.818 120.707 119.914 -0.041 0.000 2.427 95 V HA -0.246 3.854 4.120 -0.033 0.000 0.248 95 V C 2.314 178.487 176.094 0.130 0.000 1.051 95 V CA 1.558 63.863 62.300 0.008 0.000 1.048 95 V CB -0.447 31.286 31.823 -0.149 0.000 0.666 95 V HN 0.365 nan 8.190 nan 0.000 0.456 96 L N -0.126 121.184 121.223 0.145 0.000 2.093 96 L HA -0.123 4.198 4.340 -0.033 0.000 0.208 96 L C 2.473 179.468 176.870 0.208 0.000 1.085 96 L CA 1.258 56.234 54.840 0.225 0.000 0.755 96 L CB -0.647 41.518 42.059 0.177 0.000 0.904 96 L HN 0.406 nan 8.230 nan 0.000 0.435 97 N N 0.089 118.885 118.700 0.161 0.000 2.120 97 N HA -0.202 4.518 4.740 -0.033 0.000 0.188 97 N C 1.669 177.328 175.510 0.249 0.000 1.024 97 N CA 1.438 54.616 53.050 0.214 0.000 0.852 97 N CB 0.021 38.614 38.487 0.177 0.000 1.003 97 N HN 0.482 nan 8.380 nan 0.000 0.424 98 E N 0.631 120.944 120.200 0.189 0.000 2.072 98 E HA -0.047 4.284 4.350 -0.033 0.000 0.190 98 E C 2.116 178.812 176.600 0.160 0.000 0.982 98 E CA 0.460 56.955 56.400 0.158 0.000 0.803 98 E CB 0.015 29.794 29.700 0.132 0.000 0.755 98 E HN 0.335 nan 8.360 nan 0.000 0.453 99 I N 0.878 121.569 120.570 0.203 0.000 2.208 99 I HA -0.305 3.845 4.170 -0.033 0.000 0.245 99 I C 2.593 178.883 176.117 0.289 0.000 1.097 99 I CA 1.350 62.779 61.300 0.216 0.000 1.363 99 I CB -0.311 37.853 38.000 0.275 0.000 1.051 99 I HN 0.171 nan 8.210 nan 0.000 0.413 100 H N 1.272 120.509 119.070 0.277 0.000 2.319 100 H HA -0.189 4.347 4.556 -0.033 0.000 0.297 100 H C 2.127 177.657 175.328 0.336 0.000 1.097 100 H CA 1.930 58.179 56.048 0.336 0.000 1.285 100 H CB -0.184 29.728 29.762 0.251 0.000 1.368 100 H HN 0.312 nan 8.280 nan 0.000 0.495 101 A N 0.510 123.442 122.820 0.188 0.000 1.877 101 A HA -0.091 4.209 4.320 -0.033 0.000 0.216 101 A C 2.691 180.214 177.584 -0.101 0.000 1.186 101 A CA 1.540 53.570 52.037 -0.013 0.000 0.620 101 A CB -0.942 18.067 19.000 0.015 0.000 0.822 101 A HN 0.471 nan 8.150 nan 0.000 0.443 102 L N -0.887 120.322 121.223 -0.024 0.000 2.083 102 L HA -0.172 4.148 4.340 -0.033 0.000 0.209 102 L C 2.416 179.235 176.870 -0.086 0.000 1.083 102 L CA 1.269 56.077 54.840 -0.054 0.000 0.752 102 L CB -0.329 41.709 42.059 -0.034 0.000 0.899 102 L HN 0.250 nan 8.230 nan 0.000 0.433 103 K N -0.207 120.146 120.400 -0.078 0.000 2.262 103 K HA 0.015 4.315 4.320 -0.033 0.000 0.200 103 K C 1.270 177.621 176.600 -0.416 0.000 1.049 103 K CA 0.910 57.091 56.287 -0.177 0.000 0.979 103 K CB 0.316 32.746 32.500 -0.117 0.000 0.773 103 K HN 0.416 nan 8.250 nan 0.000 0.474 104 E N -1.187 118.811 120.200 -0.338 0.000 2.641 104 E HA 0.032 4.363 4.350 -0.033 0.000 0.224 104 E C -0.737 175.674 176.600 -0.315 0.000 0.951 104 E CA -0.210 55.987 56.400 -0.339 0.000 1.102 104 E CB 0.550 30.152 29.700 -0.164 0.000 1.091 104 E HN 0.027 nan 8.360 nan 0.000 0.507 105 Y N 2.409 122.263 120.300 -0.744 0.000 2.367 105 Y HA 0.165 4.696 4.550 -0.033 0.000 0.342 105 Y C -0.436 175.123 175.900 -0.569 0.000 0.979 105 Y CA -1.093 56.365 58.100 -1.070 0.000 1.161 105 Y CB 0.666 38.281 38.460 -1.407 0.000 1.155 105 Y HN -0.212 nan 8.280 nan 0.000 0.503 106 D N 6.041 125.848 120.400 -0.988 0.000 2.393 106 D HA 0.046 4.666 4.640 -0.033 0.000 0.232 106 D C 0.689 176.532 176.300 -0.761 0.000 1.192 106 D CA -0.024 53.586 54.000 -0.650 0.000 0.882 106 D CB 1.059 41.578 40.800 -0.468 0.000 1.038 106 D HN 0.811 nan 8.370 nan 0.000 0.499 107 M N 2.889 122.220 119.600 -0.448 0.000 2.229 107 M HA -0.067 4.393 4.480 -0.033 0.000 0.264 107 M C 1.555 177.733 176.300 -0.204 0.000 1.063 107 M CA 1.412 56.560 55.300 -0.253 0.000 1.114 107 M CB 0.114 32.665 32.600 -0.081 0.000 1.387 107 M HN 0.405 nan 8.290 nan 0.000 0.420 108 E N -1.306 118.779 120.200 -0.192 0.000 2.208 108 E HA -0.138 4.192 4.350 -0.033 0.000 0.193 108 E C 1.981 178.495 176.600 -0.145 0.000 0.988 108 E CA 0.615 56.934 56.400 -0.135 0.000 0.828 108 E CB -0.025 29.610 29.700 -0.108 0.000 0.763 108 E HN 0.461 nan 8.360 nan 0.000 0.478 109 R N -0.377 119.996 120.500 -0.211 0.000 2.265 109 R HA 0.019 4.339 4.340 -0.033 0.000 0.194 109 R C 0.870 177.044 176.300 -0.210 0.000 0.931 109 R CA 0.658 56.642 56.100 -0.192 0.000 1.032 109 R CB 0.488 30.657 30.300 -0.217 0.000 0.980 109 R HN 0.235 nan 8.270 nan 0.000 0.497 110 G N 1.383 109.998 108.800 -0.308 0.000 2.176 110 G HA2 -0.299 3.641 3.960 -0.033 0.000 0.252 110 G HA3 -0.299 3.641 3.960 -0.033 0.000 0.252 110 G C -0.299 174.431 174.900 -0.282 0.000 1.024 110 G CA 0.632 45.588 45.100 -0.240 0.000 0.755 110 G HN 0.397 nan 8.290 nan 0.000 0.507 111 Q N -2.471 116.971 119.800 -0.598 0.000 2.534 111 Q HA 0.561 4.881 4.340 -0.033 0.000 0.290 111 Q C -0.802 174.853 176.000 -0.575 0.000 0.991 111 Q CA -1.038 54.554 55.803 -0.352 0.000 0.783 111 Q CB 1.271 29.927 28.738 -0.137 0.000 1.470 111 Q HN 0.286 nan 8.270 nan 0.000 0.406 112 W N 1.385 122.594 121.300 -0.152 0.000 2.218 112 W HA 0.340 4.979 4.660 -0.033 0.000 0.326 112 W C 0.347 176.730 176.519 -0.226 0.000 1.276 112 W CA -0.108 57.163 57.345 -0.124 0.000 1.210 112 W CB 0.459 29.929 29.460 0.017 0.000 1.143 112 W HN 0.290 nan 8.180 nan 0.000 0.563 113 R N 2.602 123.093 120.500 -0.014 0.000 2.679 113 R HA 0.027 4.347 4.340 -0.033 0.000 0.268 113 R C 0.168 176.488 176.300 0.033 0.000 1.044 113 R CA -0.392 55.652 56.100 -0.094 0.000 1.105 113 R CB 0.149 30.441 30.300 -0.014 0.000 0.989 113 R HN 0.387 nan 8.270 nan 0.000 0.447 114 H N 2.334 121.518 119.070 0.190 0.000 2.707 114 H HA 0.205 4.742 4.556 -0.033 0.000 0.359 114 H C 0.368 175.958 175.328 0.436 0.000 1.113 114 H CA 0.292 56.504 56.048 0.274 0.000 1.422 114 H CB 0.743 30.620 29.762 0.192 0.000 1.443 114 H HN 0.277 nan 8.280 nan 0.000 0.591 115 R N 1.229 122.062 120.500 0.556 0.000 2.803 115 R HA 0.280 4.600 4.340 -0.033 0.000 0.276 115 R C -0.039 176.366 176.300 0.175 0.000 0.978 115 R CA -1.034 55.317 56.100 0.418 0.000 0.939 115 R CB 2.226 32.691 30.300 0.274 0.000 1.179 115 R HN 0.488 nan 8.270 nan 0.000 0.472 116 K N 0.515 120.761 120.400 -0.256 0.000 2.489 116 K HA 0.027 4.327 4.320 -0.033 0.000 0.278 116 K C 0.873 177.335 176.600 -0.231 0.000 1.000 116 K CA 1.318 57.219 56.287 -0.642 0.000 1.012 116 K CB 0.431 32.596 32.500 -0.558 0.000 0.903 116 K HN 0.938 nan 8.250 nan 0.000 0.485 117 G N 2.431 111.117 108.800 -0.190 0.000 2.232 117 G HA2 -0.208 3.732 3.960 -0.033 0.000 0.226 117 G HA3 -0.208 3.732 3.960 -0.033 0.000 0.226 117 G C -0.292 174.609 174.900 0.001 0.000 0.996 117 G CA -0.238 44.821 45.100 -0.069 0.000 0.626 117 G HN 0.656 nan 8.290 nan 0.000 0.509 118 D N 0.930 121.363 120.400 0.054 0.000 2.493 118 D HA 0.514 5.134 4.640 -0.033 0.000 0.240 118 D C 1.533 177.881 176.300 0.079 0.000 1.142 118 D CA 0.745 54.806 54.000 0.102 0.000 0.872 118 D CB 1.168 42.086 40.800 0.196 0.000 1.173 118 D HN 0.477 nan 8.370 nan 0.000 0.467 119 A N 3.146 126.003 122.820 0.062 0.000 1.902 119 A HA -0.153 4.148 4.320 -0.033 0.000 0.217 119 A C 1.169 178.780 177.584 0.045 0.000 1.181 119 A CA 1.218 53.282 52.037 0.044 0.000 0.623 119 A CB 0.109 19.131 19.000 0.036 0.000 0.818 119 A HN 0.476 nan 8.150 nan 0.000 0.443 120 D N -0.535 119.898 120.400 0.055 0.000 2.643 120 D HA 0.455 5.075 4.640 -0.033 0.000 0.244 120 D C 0.102 176.409 176.300 0.011 0.000 1.257 120 D CA 0.324 54.346 54.000 0.038 0.000 0.831 120 D CB 0.317 41.145 40.800 0.046 0.000 1.043 120 D HN 0.404 nan 8.370 nan 0.000 0.488 121 A N 1.519 124.337 122.820 -0.005 0.000 2.351 121 A HA 0.507 4.807 4.320 -0.033 0.000 0.257 121 A C -2.127 175.343 177.584 -0.190 0.000 1.087 121 A CA -0.918 50.997 52.037 -0.204 0.000 0.798 121 A CB 0.080 19.045 19.000 -0.058 0.000 1.033 121 A HN -0.071 nan 8.150 nan 0.000 0.488 122 P HA 0.145 nan 4.420 nan 0.000 0.267 122 P C 0.743 177.984 177.300 -0.097 0.000 1.200 122 P CA -0.015 62.971 63.100 -0.191 0.000 0.772 122 P CB 0.629 32.196 31.700 -0.223 0.000 0.855 123 S N 1.740 117.431 115.700 -0.014 0.000 2.383 123 S HA -0.170 4.280 4.470 -0.033 0.000 0.229 123 S C 1.712 176.379 174.600 0.112 0.000 1.030 123 S CA 1.595 59.839 58.200 0.074 0.000 1.002 123 S CB -0.608 62.619 63.200 0.045 0.000 0.829 123 S HN 0.657 nan 8.310 nan 0.000 0.467 124 A N 0.495 123.303 122.820 -0.019 0.000 2.251 124 A HA 0.539 4.840 4.320 -0.033 0.000 0.209 124 A C 1.485 178.876 177.584 -0.322 0.000 1.187 124 A CA 0.874 52.881 52.037 -0.051 0.000 0.823 124 A CB -0.877 18.093 19.000 -0.049 0.000 0.846 124 A HN 0.716 nan 8.150 nan 0.000 0.486 125 G N 0.320 108.696 108.800 -0.705 0.000 2.543 125 G HA2 -0.259 3.681 3.960 -0.033 0.000 0.286 125 G HA3 -0.259 3.681 3.960 -0.033 0.000 0.286 125 G C -2.090 172.532 174.900 -0.462 0.000 1.153 125 G CA 0.009 44.325 45.100 -1.305 0.000 0.968 125 G HN 0.578 nan 8.290 nan 0.000 0.544 126 P HA 0.564 nan 4.420 nan 0.000 0.273 126 P C -0.919 176.149 177.300 -0.388 0.000 1.250 126 P CA 0.042 62.944 63.100 -0.331 0.000 0.793 126 P CB 0.302 31.951 31.700 -0.085 0.000 1.011 127 F N -0.403 119.634 119.950 0.145 0.000 2.507 127 F HA 0.370 4.877 4.527 -0.033 0.000 0.325 127 F C 0.233 176.136 175.800 0.173 0.000 1.116 127 F CA -0.884 57.222 58.000 0.176 0.000 0.930 127 F CB 0.983 40.053 39.000 0.118 0.000 1.146 127 F HN 0.133 nan 8.300 nan 0.000 0.447 128 F N 3.302 123.419 119.950 0.278 0.000 2.427 128 F HA 0.266 4.773 4.527 -0.033 0.000 0.352 128 F C 0.221 176.132 175.800 0.186 0.000 1.100 128 F CA -0.446 57.666 58.000 0.186 0.000 1.191 128 F CB 0.407 39.512 39.000 0.175 0.000 1.128 128 F HN 0.384 nan 8.300 nan 0.000 0.533 129 D N 8.876 128.936 120.400 -0.566 0.000 2.428 129 D HA 0.254 4.874 4.640 -0.033 0.000 0.221 129 D C -1.777 174.167 176.300 -0.593 0.000 1.123 129 D CA -2.589 51.177 54.000 -0.390 0.000 0.869 129 D CB 1.410 42.053 40.800 -0.261 0.000 1.032 129 D HN 0.273 nan 8.370 nan 0.000 0.506 130 P HA -0.131 nan 4.420 nan 0.000 0.223 130 P C 1.116 178.444 177.300 0.047 0.000 1.151 130 P CA 0.601 63.801 63.100 0.165 0.000 0.787 130 P CB 0.112 32.086 31.700 0.458 0.000 0.788 131 S N -0.386 115.285 115.700 -0.049 0.000 2.507 131 S HA -0.098 4.353 4.470 -0.033 0.000 0.235 131 S C 1.791 176.299 174.600 -0.152 0.000 0.988 131 S CA 1.508 59.658 58.200 -0.082 0.000 0.944 131 S CB -1.854 61.302 63.200 -0.073 0.000 0.762 131 S HN 0.326 nan 8.310 nan 0.000 0.526 132 T N -0.576 113.849 114.554 -0.216 0.000 3.035 132 T HA 0.182 4.512 4.350 -0.033 0.000 0.268 132 T C 0.829 175.409 174.700 -0.201 0.000 1.109 132 T CA 0.233 62.206 62.100 -0.213 0.000 1.119 132 T CB -0.505 68.206 68.868 -0.262 0.000 0.900 132 T HN 0.220 nan 8.240 nan 0.000 0.503 133 M N 2.709 122.162 119.600 -0.245 0.000 2.162 133 M HA 0.389 4.850 4.480 -0.033 0.000 0.356 133 M C -0.394 175.787 176.300 -0.199 0.000 1.303 133 M CA -0.040 55.082 55.300 -0.297 0.000 1.116 133 M CB 0.598 32.771 32.600 -0.712 0.000 1.632 133 M HN 0.072 nan 8.290 nan 0.000 0.469 134 K N 5.580 125.877 120.400 -0.173 0.000 2.502 134 K HA 0.652 4.952 4.320 -0.033 0.000 0.254 134 K C -0.888 175.616 176.600 -0.161 0.000 0.947 134 K CA -0.238 55.960 56.287 -0.149 0.000 0.834 134 K CB 1.942 34.363 32.500 -0.131 0.000 1.112 134 K HN 0.673 nan 8.250 nan 0.000 0.427 135 I N 4.454 124.922 120.570 -0.169 0.000 2.468 135 I HA 0.446 4.597 4.170 -0.033 0.000 0.285 135 I C -0.460 175.521 176.117 -0.227 0.000 1.039 135 I CA -0.726 60.406 61.300 -0.281 0.000 1.074 135 I CB 1.448 39.226 38.000 -0.370 0.000 1.228 135 I HN 0.377 nan 8.210 nan 0.000 0.436 136 I N 5.764 126.205 120.570 -0.214 0.000 2.466 136 I HA 0.415 4.565 4.170 -0.033 0.000 0.289 136 I C -0.042 176.041 176.117 -0.057 0.000 1.026 136 I CA -0.697 60.538 61.300 -0.109 0.000 1.078 136 I CB 2.070 40.023 38.000 -0.078 0.000 1.249 136 I HN 0.570 nan 8.210 nan 0.000 0.429 137 R N 5.846 126.362 120.500 0.026 0.000 2.340 137 R HA 0.469 4.790 4.340 -0.033 0.000 0.300 137 R C -1.411 174.928 176.300 0.064 0.000 1.069 137 R CA -0.457 55.716 56.100 0.122 0.000 0.984 137 R CB 0.948 31.351 30.300 0.171 0.000 1.003 137 R HN 0.513 nan 8.270 nan 0.000 0.459 138 L N 4.997 126.260 121.223 0.067 0.000 2.318 138 L HA 0.635 4.955 4.340 -0.033 0.000 0.277 138 L C -0.660 176.235 176.870 0.042 0.000 1.008 138 L CA 0.102 54.959 54.840 0.029 0.000 0.846 138 L CB 1.454 43.512 42.059 -0.001 0.000 1.220 138 L HN 0.829 nan 8.230 nan 0.000 0.423 139 G N 2.069 110.892 108.800 0.037 0.000 3.176 139 G HA2 0.711 4.651 3.960 -0.033 0.000 0.272 139 G HA3 0.711 4.651 3.960 -0.033 0.000 0.272 139 G C -0.985 173.936 174.900 0.035 0.000 1.349 139 G CA 0.021 45.147 45.100 0.043 0.000 0.953 139 G HN 0.631 nan 8.290 nan 0.000 0.559 140 T N -3.131 111.451 114.554 0.045 0.000 2.942 140 T HA 0.692 5.022 4.350 -0.033 0.000 0.289 140 T C -0.063 174.672 174.700 0.058 0.000 1.044 140 T CA -0.232 61.898 62.100 0.051 0.000 1.023 140 T CB 1.082 69.987 68.868 0.062 0.000 1.123 140 T HN 1.850 nan 8.240 nan 0.000 0.512 141 C N -0.695 118.639 119.300 0.056 0.000 3.320 141 C HA 0.978 5.418 4.460 -0.033 0.000 0.335 141 C C 0.455 175.466 174.990 0.035 0.000 1.430 141 C CA -0.495 58.549 59.018 0.043 0.000 1.271 141 C CB 0.931 28.687 27.740 0.026 0.000 1.609 141 C HN 1.352 nan 8.230 nan 0.000 0.457 142 G N 0.117 108.916 108.800 -0.002 0.000 2.461 142 G HA2 0.648 4.588 3.960 -0.033 0.000 0.329 142 G HA3 0.648 4.588 3.960 -0.033 0.000 0.329 142 G C -0.873 174.021 174.900 -0.011 0.000 1.170 142 G CA -0.191 44.902 45.100 -0.013 0.000 0.935 142 G HN 1.420 nan 8.290 nan 0.000 0.492 143 S N 0.093 115.791 115.700 -0.003 0.000 2.532 143 S HA 0.649 5.099 4.470 -0.033 0.000 0.299 143 S C -2.081 172.512 174.600 -0.011 0.000 1.105 143 S CA -1.472 56.724 58.200 -0.007 0.000 1.018 143 S CB 2.495 65.692 63.200 -0.006 0.000 1.021 143 S HN 0.381 nan 8.310 nan 0.000 0.483 144 P HA 0.288 nan 4.420 nan 0.000 0.262 144 P C -0.256 177.031 177.300 -0.021 0.000 1.304 144 P CA -0.028 63.059 63.100 -0.020 0.000 0.859 144 P CB 0.097 31.782 31.700 -0.025 0.000 1.310 145 A N 0.424 123.232 122.820 -0.020 0.000 2.260 145 A HA 0.315 4.615 4.320 -0.033 0.000 0.314 145 A C 1.338 178.908 177.584 -0.023 0.000 1.257 145 A CA -0.280 51.742 52.037 -0.026 0.000 0.871 145 A CB 0.692 19.677 19.000 -0.026 0.000 1.166 145 A HN -0.154 nan 8.150 nan 0.000 0.522 146 E N 1.916 122.101 120.200 -0.025 0.000 2.085 146 E HA -0.195 4.135 4.350 -0.033 0.000 0.194 146 E C 2.063 178.649 176.600 -0.024 0.000 0.994 146 E CA 2.444 58.832 56.400 -0.019 0.000 0.801 146 E CB -0.044 29.643 29.700 -0.021 0.000 0.743 146 E HN 0.793 nan 8.360 nan 0.000 0.453 147 S N -1.023 114.658 115.700 -0.031 0.000 2.489 147 S HA 0.022 4.472 4.470 -0.033 0.000 0.228 147 S C 0.758 175.332 174.600 -0.043 0.000 0.995 147 S CA 0.141 58.319 58.200 -0.036 0.000 0.934 147 S CB -0.006 63.170 63.200 -0.040 0.000 0.771 147 S HN 0.003 nan 8.310 nan 0.000 0.522 148 V N 4.701 124.591 119.914 -0.040 0.000 2.439 148 V HA 0.307 4.407 4.120 -0.033 0.000 0.271 148 V C -2.236 173.820 176.094 -0.063 0.000 1.040 148 V CA -1.790 60.481 62.300 -0.047 0.000 1.002 148 V CB 0.355 32.157 31.823 -0.034 0.000 1.000 148 V HN 0.287 nan 8.190 nan 0.000 0.477 149 P HA 0.254 nan 4.420 nan 0.000 0.272 149 P C -2.630 174.558 177.300 -0.187 0.000 1.223 149 P CA -1.561 61.469 63.100 -0.117 0.000 0.784 149 P CB -0.128 31.511 31.700 -0.102 0.000 0.923 150 P HA 0.070 nan 4.420 nan 0.000 0.266 150 P C 0.416 177.464 177.300 -0.421 0.000 1.195 150 P CA 0.332 63.064 63.100 -0.613 0.000 0.768 150 P CB 0.078 30.894 31.700 -1.474 0.000 0.838 151 L N -1.970 119.069 121.223 -0.308 0.000 4.367 151 L HA -0.306 4.015 4.340 -0.033 0.000 0.424 151 L C 0.753 177.568 176.870 -0.093 0.000 1.152 151 L CA 0.470 55.222 54.840 -0.147 0.000 0.974 151 L CB -2.198 39.787 42.059 -0.124 0.000 2.012 151 L HN 0.446 nan 8.230 nan 0.000 0.922 152 A N 0.226 122.992 122.820 -0.091 0.000 2.406 152 A HA 0.476 4.776 4.320 -0.033 0.000 0.243 152 A C -0.108 177.471 177.584 -0.010 0.000 1.082 152 A CA -0.129 51.885 52.037 -0.038 0.000 0.786 152 A CB 0.524 19.501 19.000 -0.039 0.000 1.029 152 A HN 0.219 nan 8.150 nan 0.000 0.495 153 L N 1.890 123.131 121.223 0.030 0.000 2.261 153 L HA 0.553 4.874 4.340 -0.033 0.000 0.289 153 L C 0.487 177.401 176.870 0.072 0.000 1.059 153 L CA 0.198 55.060 54.840 0.036 0.000 0.816 153 L CB 0.540 42.611 42.059 0.021 0.000 1.191 153 L HN 0.697 nan 8.230 nan 0.000 0.431 154 A N 5.768 128.614 122.820 0.044 0.000 2.279 154 A HA 0.586 4.887 4.320 -0.033 0.000 0.306 154 A C -0.557 177.059 177.584 0.053 0.000 1.300 154 A CA -0.488 51.580 52.037 0.052 0.000 0.925 154 A CB 0.134 19.154 19.000 0.033 0.000 1.152 154 A HN 0.488 nan 8.150 nan 0.000 0.544 155 V N 3.439 123.399 119.914 0.077 0.000 2.383 155 V HA 0.246 4.346 4.120 -0.033 0.000 0.275 155 V C 0.648 176.772 176.094 0.051 0.000 1.036 155 V CA -0.335 61.999 62.300 0.056 0.000 0.889 155 V CB 1.305 33.170 31.823 0.070 0.000 0.985 155 V HN 0.873 nan 8.190 nan 0.000 0.459 156 T N 6.072 120.646 114.554 0.033 0.000 2.834 156 T HA 0.209 4.540 4.350 -0.033 0.000 0.298 156 T C 0.790 175.492 174.700 0.003 0.000 0.966 156 T CA 0.077 62.194 62.100 0.028 0.000 1.141 156 T CB 1.124 70.007 68.868 0.026 0.000 0.905 156 T HN 0.749 nan 8.240 nan 0.000 0.535 157 R N 2.242 122.739 120.500 -0.004 0.000 1.864 157 R HA 0.177 4.497 4.340 -0.033 0.000 0.174 157 R C 0.039 176.218 176.300 -0.202 0.000 1.773 157 R CA -0.024 56.015 56.100 -0.103 0.000 1.381 157 R CB 0.011 30.271 30.300 -0.066 0.000 1.066 157 R HN 0.699 nan 8.270 nan 0.000 0.482 158 H N -0.783 118.289 119.070 0.004 0.000 2.546 158 H HA 0.535 5.071 4.556 -0.033 0.000 0.365 158 H C -0.860 174.455 175.328 -0.021 0.000 1.220 158 H CA 0.036 56.069 56.048 -0.025 0.000 1.386 158 H CB 1.629 31.343 29.762 -0.080 0.000 1.510 158 H HN 0.517 nan 8.280 nan 0.000 0.591 159 A N 1.733 124.612 122.820 0.098 0.000 2.414 159 A HA 0.558 4.858 4.320 -0.033 0.000 0.306 159 A C -0.951 176.606 177.584 -0.045 0.000 1.054 159 A CA -0.648 51.405 52.037 0.026 0.000 0.724 159 A CB 0.824 19.844 19.000 0.033 0.000 1.267 159 A HN 0.626 nan 8.150 nan 0.000 0.418 160 I N 1.970 122.483 120.570 -0.095 0.000 2.339 160 I HA 0.427 4.577 4.170 -0.033 0.000 0.290 160 I C 0.883 176.811 176.117 -0.315 0.000 0.994 160 I CA -0.409 60.782 61.300 -0.182 0.000 1.191 160 I CB 2.018 39.951 38.000 -0.112 0.000 1.343 160 I HN 0.749 nan 8.210 nan 0.000 0.458 161 G N 6.456 114.856 108.800 -0.668 0.000 2.448 161 G HA2 0.360 4.300 3.960 -0.033 0.000 0.309 161 G HA3 0.360 4.300 3.960 -0.033 0.000 0.309 161 G C 0.651 175.221 174.900 -0.549 0.000 1.027 161 G CA -0.451 44.030 45.100 -1.031 0.000 1.104 161 G HN 0.688 nan 8.290 nan 0.000 0.428 162 M N 1.540 120.984 119.600 -0.259 0.000 2.506 162 M HA 0.063 4.523 4.480 -0.033 0.000 0.260 162 M C 1.215 177.487 176.300 -0.048 0.000 1.104 162 M CA 0.209 55.437 55.300 -0.120 0.000 1.112 162 M CB -0.173 32.381 32.600 -0.076 0.000 1.401 162 M HN 0.594 nan 8.290 nan 0.000 0.473 163 D N 1.167 121.549 120.400 -0.029 0.000 2.380 163 D HA -0.053 4.567 4.640 -0.033 0.000 0.254 163 D C 0.252 176.666 176.300 0.190 0.000 1.288 163 D CA 0.109 54.154 54.000 0.076 0.000 1.008 163 D CB 0.199 41.059 40.800 0.099 0.000 1.099 163 D HN 0.204 nan 8.370 nan 0.000 0.537 164 N N -2.013 116.811 118.700 0.206 0.000 2.194 164 N HA -0.025 4.695 4.740 -0.033 0.000 0.231 164 N C 0.709 176.348 175.510 0.214 0.000 1.247 164 N CA -0.261 52.919 53.050 0.216 0.000 0.884 164 N CB 0.127 38.705 38.487 0.151 0.000 1.146 164 N HN 0.263 nan 8.380 nan 0.000 0.516 165 T N 0.170 114.854 114.554 0.218 0.000 2.720 165 T HA -0.075 4.255 4.350 -0.033 0.000 0.268 165 T C 1.369 176.162 174.700 0.154 0.000 1.037 165 T CA 1.873 64.097 62.100 0.207 0.000 1.144 165 T CB -0.205 68.745 68.868 0.137 0.000 0.864 165 T HN 0.320 nan 8.240 nan 0.000 0.444 166 S N 1.051 116.622 115.700 -0.215 0.000 2.561 166 S HA 0.205 4.655 4.470 -0.033 0.000 0.225 166 S C 1.822 176.091 174.600 -0.552 0.000 0.977 166 S CA 0.173 58.022 58.200 -0.584 0.000 0.926 166 S CB -0.317 61.962 63.200 -1.536 0.000 0.769 166 S HN 0.394 nan 8.310 nan 0.000 0.533 167 L N -0.175 120.807 121.223 -0.403 0.000 2.265 167 L HA -0.081 4.239 4.340 -0.033 0.000 0.215 167 L C 1.399 178.008 176.870 -0.435 0.000 1.117 167 L CA 1.140 55.741 54.840 -0.397 0.000 0.782 167 L CB -0.548 41.292 42.059 -0.365 0.000 0.914 167 L HN 0.379 nan 8.230 nan 0.000 0.441 168 Y N -2.101 118.160 120.300 -0.065 0.000 2.529 168 Y HA -0.082 4.448 4.550 -0.033 0.000 0.290 168 Y C 0.718 176.437 175.900 -0.302 0.000 1.177 168 Y CA 0.447 58.465 58.100 -0.136 0.000 1.305 168 Y CB -0.114 38.271 38.460 -0.124 0.000 1.047 168 Y HN 0.091 nan 8.280 nan 0.000 0.522 169 Y N -1.398 118.871 120.300 -0.051 0.000 2.699 169 Y HA 0.267 4.797 4.550 -0.033 0.000 0.282 169 Y C 0.885 176.789 175.900 0.007 0.000 1.058 169 Y CA -0.706 57.401 58.100 0.012 0.000 1.194 169 Y CB 0.195 38.718 38.460 0.105 0.000 1.193 169 Y HN -0.062 nan 8.280 nan 0.000 0.562 170 S N -0.483 115.219 115.700 0.003 0.000 3.445 170 S HA -0.347 4.103 4.470 -0.033 0.000 0.319 170 S C 1.658 176.251 174.600 -0.011 0.000 1.209 170 S CA 0.716 58.909 58.200 -0.012 0.000 0.934 170 S CB -1.340 61.878 63.200 0.031 0.000 0.999 170 S HN 0.738 nan 8.310 nan 0.000 0.582 171 A N 0.622 123.337 122.820 -0.176 0.000 2.070 171 A HA 0.253 4.554 4.320 -0.033 0.000 0.220 171 A C 2.176 179.685 177.584 -0.125 0.000 1.159 171 A CA 1.680 53.543 52.037 -0.289 0.000 0.656 171 A CB -0.850 17.525 19.000 -1.041 0.000 0.800 171 A HN 0.953 nan 8.150 nan 0.000 0.453 172 G N -1.134 107.589 108.800 -0.128 0.000 2.650 172 G HA2 0.043 3.983 3.960 -0.033 0.000 0.214 172 G HA3 0.043 3.983 3.960 -0.033 0.000 0.214 172 G C 1.331 176.211 174.900 -0.033 0.000 1.136 172 G CA 1.786 46.845 45.100 -0.070 0.000 0.789 172 G HN 0.709 nan 8.290 nan 0.000 0.536 173 T N -3.243 111.297 114.554 -0.023 0.000 2.966 173 T HA 0.317 4.647 4.350 -0.033 0.000 0.254 173 T C 1.004 175.712 174.700 0.013 0.000 0.961 173 T CA -0.552 61.543 62.100 -0.008 0.000 0.915 173 T CB 0.477 69.333 68.868 -0.021 0.000 1.186 173 T HN 0.083 nan 8.240 nan 0.000 0.505 174 R N 2.123 122.645 120.500 0.038 0.000 2.590 174 R HA 0.329 4.650 4.340 -0.033 0.000 0.274 174 R C 0.247 176.576 176.300 0.048 0.000 1.061 174 R CA -0.152 55.978 56.100 0.050 0.000 1.081 174 R CB 0.510 30.863 30.300 0.088 0.000 0.984 174 R HN 0.463 nan 8.270 nan 0.000 0.448 175 E N 1.169 121.386 120.200 0.027 0.000 2.415 175 E HA -0.014 4.316 4.350 -0.033 0.000 0.262 175 E C -0.409 176.209 176.600 0.030 0.000 1.038 175 E CA 0.163 56.576 56.400 0.021 0.000 0.921 175 E CB 0.721 30.426 29.700 0.008 0.000 0.950 175 E HN 0.617 nan 8.360 nan 0.000 0.438 176 T N 0.002 114.573 114.554 0.028 0.000 2.907 176 T HA 0.436 4.767 4.350 -0.033 0.000 0.290 176 T C 0.067 174.776 174.700 0.014 0.000 1.066 176 T CA -0.625 61.495 62.100 0.034 0.000 1.012 176 T CB 1.302 70.201 68.868 0.050 0.000 1.184 176 T HN 0.465 nan 8.240 nan 0.000 0.522 177 S N 0.506 116.215 115.700 0.016 0.000 2.580 177 S HA 0.202 4.652 4.470 -0.033 0.000 0.266 177 S C 1.184 175.778 174.600 -0.009 0.000 1.354 177 S CA -0.651 57.554 58.200 0.008 0.000 1.008 177 S CB 0.247 63.464 63.200 0.028 0.000 0.898 177 S HN 0.794 nan 8.310 nan 0.000 0.555 178 K N 0.619 121.012 120.400 -0.012 0.000 2.063 178 K HA -0.144 4.156 4.320 -0.033 0.000 0.208 178 K C 1.442 178.010 176.600 -0.054 0.000 1.048 178 K CA 1.758 58.031 56.287 -0.024 0.000 0.928 178 K CB -0.451 32.039 32.500 -0.015 0.000 0.713 178 K HN 0.616 nan 8.250 nan 0.000 0.442 179 D N 1.085 121.446 120.400 -0.064 0.000 2.097 179 D HA -0.144 4.476 4.640 -0.033 0.000 0.195 179 D C 2.038 178.175 176.300 -0.271 0.000 0.989 179 D CA 1.201 55.102 54.000 -0.164 0.000 0.827 179 D CB -0.123 40.579 40.800 -0.163 0.000 0.966 179 D HN 0.264 nan 8.370 nan 0.000 0.456 180 Q N 0.103 119.796 119.800 -0.179 0.000 2.119 180 Q HA -0.134 4.186 4.340 -0.033 0.000 0.201 180 Q C 2.241 178.161 176.000 -0.133 0.000 0.972 180 Q CA 0.892 56.597 55.803 -0.162 0.000 0.847 180 Q CB -0.052 28.672 28.738 -0.024 0.000 0.903 180 Q HN 0.422 nan 8.270 nan 0.000 0.433 181 Q N 0.272 120.022 119.800 -0.084 0.000 2.135 181 Q HA -0.235 4.086 4.340 -0.033 0.000 0.204 181 Q C 1.900 177.853 176.000 -0.078 0.000 0.981 181 Q CA 1.407 57.174 55.803 -0.061 0.000 0.856 181 Q CB -0.010 28.707 28.738 -0.035 0.000 0.902 181 Q HN 0.229 nan 8.270 nan 0.000 0.425 182 E N 0.988 121.127 120.200 -0.102 0.000 2.072 182 E HA -0.130 4.200 4.350 -0.033 0.000 0.191 182 E C 1.681 178.208 176.600 -0.123 0.000 0.985 182 E CA 0.924 57.276 56.400 -0.079 0.000 0.801 182 E CB -0.161 29.503 29.700 -0.059 0.000 0.750 182 E HN 0.319 nan 8.360 nan 0.000 0.452 183 I N 0.253 120.631 120.570 -0.321 0.000 2.163 183 I HA -0.315 3.835 4.170 -0.033 0.000 0.243 183 I C 2.753 178.717 176.117 -0.256 0.000 1.085 183 I CA 1.601 62.542 61.300 -0.598 0.000 1.347 183 I CB -0.330 37.159 38.000 -0.851 0.000 1.044 183 I HN 0.126 nan 8.210 nan 0.000 0.408 184 R N 0.864 121.263 120.500 -0.167 0.000 2.081 184 R HA -0.203 4.117 4.340 -0.033 0.000 0.235 184 R C 2.535 178.819 176.300 -0.026 0.000 1.131 184 R CA 1.485 57.538 56.100 -0.077 0.000 0.960 184 R CB -0.215 30.054 30.300 -0.051 0.000 0.856 184 R HN 0.218 nan 8.270 nan 0.000 0.436 185 R N 0.303 120.791 120.500 -0.021 0.000 2.083 185 R HA -0.133 4.187 4.340 -0.033 0.000 0.237 185 R C 2.065 178.388 176.300 0.038 0.000 1.137 185 R CA 1.664 57.767 56.100 0.007 0.000 0.951 185 R CB -0.182 30.120 30.300 0.004 0.000 0.851 185 R HN 0.230 nan 8.270 nan 0.000 0.434 186 I N 0.591 121.210 120.570 0.081 0.000 2.252 186 I HA -0.201 3.949 4.170 -0.033 0.000 0.245 186 I C 2.404 178.603 176.117 0.135 0.000 1.102 186 I CA 0.996 62.381 61.300 0.142 0.000 1.385 186 I CB -0.852 37.327 38.000 0.299 0.000 1.064 186 I HN 0.085 nan 8.210 nan 0.000 0.414 187 V N 1.107 121.106 119.914 0.143 0.000 2.343 187 V HA -0.233 3.867 4.120 -0.033 0.000 0.247 187 V C 2.672 178.795 176.094 0.049 0.000 1.051 187 V CA 1.635 63.997 62.300 0.103 0.000 1.036 187 V CB -0.644 31.220 31.823 0.069 0.000 0.654 187 V HN 0.378 nan 8.190 nan 0.000 0.451 188 R N -0.321 120.199 120.500 0.032 0.000 2.090 188 R HA -0.155 4.165 4.340 -0.033 0.000 0.228 188 R C 2.349 178.660 176.300 0.019 0.000 1.110 188 R CA 1.430 57.542 56.100 0.019 0.000 0.973 188 R CB -0.255 30.051 30.300 0.011 0.000 0.869 188 R HN 0.638 nan 8.270 nan 0.000 0.440 189 E N 1.048 121.263 120.200 0.025 0.000 2.077 189 E HA -0.208 4.123 4.350 -0.033 0.000 0.193 189 E C 1.246 177.855 176.600 0.015 0.000 0.989 189 E CA 1.255 57.667 56.400 0.019 0.000 0.800 189 E CB 0.259 29.973 29.700 0.022 0.000 0.746 189 E HN 0.353 nan 8.360 nan 0.000 0.452 190 Q N -0.319 119.493 119.800 0.019 0.000 2.189 190 Q HA 0.104 4.424 4.340 -0.033 0.000 0.223 190 Q C -0.222 175.782 176.000 0.006 0.000 0.828 190 Q CA 0.277 56.086 55.803 0.009 0.000 0.967 190 Q CB 1.714 30.454 28.738 0.003 0.000 1.139 190 Q HN 0.173 nan 8.270 nan 0.000 0.497 191 T N -5.090 109.471 114.554 0.013 0.000 2.865 191 T HA 0.466 4.796 4.350 -0.033 0.000 0.294 191 T C 0.867 175.572 174.700 0.008 0.000 1.119 191 T CA -0.308 61.797 62.100 0.009 0.000 1.007 191 T CB 1.525 70.401 68.868 0.014 0.000 1.225 191 T HN 0.006 nan 8.240 nan 0.000 0.515 192 G N 0.076 108.879 108.800 0.005 0.000 2.679 192 G HA2 0.083 4.023 3.960 -0.033 0.000 0.212 192 G HA3 0.083 4.023 3.960 -0.033 0.000 0.212 192 G C 1.155 176.058 174.900 0.005 0.000 1.137 192 G CA 0.069 45.172 45.100 0.005 0.000 0.787 192 G HN 0.725 nan 8.290 nan 0.000 0.534 193 L N 0.716 121.941 121.223 0.004 0.000 2.549 193 L HA -0.021 4.299 4.340 -0.033 0.000 0.229 193 L C 2.945 179.817 176.870 0.003 0.000 1.158 193 L CA 0.569 55.410 54.840 0.002 0.000 0.842 193 L CB -0.209 41.849 42.059 -0.002 0.000 0.952 193 L HN 0.366 nan 8.230 nan 0.000 0.452 194 R N 0.835 121.339 120.500 0.006 0.000 2.211 194 R HA -0.152 4.168 4.340 -0.033 0.000 0.240 194 R C 1.930 178.233 176.300 0.005 0.000 1.144 194 R CA 1.335 57.438 56.100 0.006 0.000 0.992 194 R CB -0.625 29.679 30.300 0.007 0.000 0.869 194 R HN 0.240 nan 8.270 nan 0.000 0.462 195 A N 1.261 124.085 122.820 0.006 0.000 2.235 195 A HA 0.189 4.489 4.320 -0.033 0.000 0.208 195 A C 0.613 178.201 177.584 0.007 0.000 1.172 195 A CA 0.270 52.311 52.037 0.007 0.000 0.786 195 A CB 0.064 19.070 19.000 0.010 0.000 0.804 195 A HN 0.224 nan 8.150 nan 0.000 0.479 196 I N -0.367 120.206 120.570 0.005 0.000 2.509 196 I HA 0.204 4.354 4.170 -0.033 0.000 0.293 196 I C -0.932 175.189 176.117 0.007 0.000 1.020 196 I CA -0.752 60.552 61.300 0.007 0.000 1.088 196 I CB 1.664 39.667 38.000 0.005 0.000 1.267 196 I HN -0.007 nan 8.210 nan 0.000 0.430 197 D N 6.598 127.004 120.400 0.011 0.000 2.671 197 D HA 0.171 4.792 4.640 -0.033 0.000 0.228 197 D C 0.525 176.850 176.300 0.042 0.000 1.102 197 D CA -0.204 53.804 54.000 0.014 0.000 1.044 197 D CB -0.382 40.417 40.800 -0.002 0.000 1.113 197 D HN 0.427 nan 8.370 nan 0.000 0.480 198 I N -0.326 120.258 120.570 0.024 0.000 2.938 198 I HA 0.248 4.398 4.170 -0.033 0.000 0.285 198 I C -0.086 176.071 176.117 0.067 0.000 1.182 198 I CA -0.623 60.681 61.300 0.006 0.000 1.388 198 I CB 0.415 38.382 38.000 -0.054 0.000 1.390 198 I HN 0.082 nan 8.210 nan 0.000 0.600 199 Y N 1.905 122.167 120.300 -0.063 0.000 2.693 199 Y HA 0.900 5.430 4.550 -0.033 0.000 0.331 199 Y C -0.271 175.605 175.900 -0.041 0.000 1.092 199 Y CA -0.740 57.319 58.100 -0.069 0.000 1.131 199 Y CB 0.971 39.346 38.460 -0.141 0.000 1.318 199 Y HN 0.779 nan 8.280 nan 0.000 0.510 200 T N -1.475 113.182 114.554 0.172 0.000 2.883 200 T HA 0.737 5.067 4.350 -0.033 0.000 0.296 200 T C -0.751 174.106 174.700 0.261 0.000 1.117 200 T CA -0.512 61.636 62.100 0.081 0.000 1.006 200 T CB 1.627 70.506 68.868 0.018 0.000 1.191 200 T HN 0.979 nan 8.240 nan 0.000 0.508 201 S N 0.138 115.950 115.700 0.187 0.000 2.843 201 S HA 0.818 5.268 4.470 -0.033 0.000 0.301 201 S C -1.941 172.737 174.600 0.131 0.000 1.206 201 S CA -0.926 57.399 58.200 0.208 0.000 0.875 201 S CB 1.618 64.984 63.200 0.277 0.000 1.248 201 S HN 1.039 nan 8.310 nan 0.000 0.555 202 M N 1.519 121.156 119.600 0.062 0.000 2.365 202 M HA 0.634 5.094 4.480 -0.033 0.000 0.287 202 M C -1.012 175.258 176.300 -0.049 0.000 1.154 202 M CA -0.602 54.664 55.300 -0.056 0.000 0.941 202 M CB 1.741 34.251 32.600 -0.151 0.000 1.704 202 M HN 0.862 nan 8.290 nan 0.000 0.479 203 A N 2.859 125.640 122.820 -0.065 0.000 2.425 203 A HA 0.212 4.512 4.320 -0.033 0.000 0.242 203 A C -0.275 177.299 177.584 -0.017 0.000 1.077 203 A CA -0.039 51.989 52.037 -0.014 0.000 0.781 203 A CB 0.048 19.041 19.000 -0.013 0.000 1.020 203 A HN 0.887 nan 8.150 nan 0.000 0.494 204 H N 2.430 121.472 119.070 -0.047 0.000 2.928 204 H HA 0.063 4.599 4.556 -0.033 0.000 0.338 204 H C -1.660 173.637 175.328 -0.050 0.000 1.047 204 H CA -1.058 54.963 56.048 -0.045 0.000 1.435 204 H CB 1.001 30.746 29.762 -0.029 0.000 1.428 204 H HN 0.287 nan 8.280 nan 0.000 0.590 205 P HA -0.162 nan 4.420 nan 0.000 0.218 205 P C 1.276 178.626 177.300 0.083 0.000 1.148 205 P CA 1.369 64.424 63.100 -0.074 0.000 0.822 205 P CB 0.295 31.902 31.700 -0.156 0.000 0.784 206 N N -0.599 118.292 118.700 0.318 0.000 2.244 206 N HA -0.117 4.603 4.740 -0.033 0.000 0.183 206 N C 1.541 177.106 175.510 0.091 0.000 1.016 206 N CA 1.137 54.304 53.050 0.196 0.000 0.866 206 N CB -0.587 38.003 38.487 0.173 0.000 0.980 206 N HN -0.065 nan 8.380 nan 0.000 0.430 207 I N 0.164 120.797 120.570 0.106 0.000 2.233 207 I HA -0.135 4.016 4.170 -0.033 0.000 0.243 207 I C 1.836 177.957 176.117 0.006 0.000 1.093 207 I CA 1.046 62.360 61.300 0.023 0.000 1.380 207 I CB -1.572 36.438 38.000 0.017 0.000 1.067 207 I HN 0.167 nan 8.210 nan 0.000 0.413 208 T N 1.003 115.567 114.554 0.016 0.000 2.684 208 T HA -0.236 4.094 4.350 -0.033 0.000 0.267 208 T C 1.973 176.668 174.700 -0.008 0.000 1.036 208 T CA 1.899 63.998 62.100 -0.003 0.000 1.148 208 T CB -0.168 68.694 68.868 -0.009 0.000 0.863 208 T HN 0.077 nan 8.240 nan 0.000 0.436 209 K N 1.242 121.644 120.400 0.004 0.000 2.057 209 K HA 0.030 4.330 4.320 -0.033 0.000 0.207 209 K C 2.519 179.108 176.600 -0.019 0.000 1.049 209 K CA 1.334 57.622 56.287 0.001 0.000 0.931 209 K CB -0.602 31.906 32.500 0.013 0.000 0.714 209 K HN 0.164 nan 8.250 nan 0.000 0.440 210 S N 0.309 115.997 115.700 -0.020 0.000 2.382 210 S HA -0.058 4.393 4.470 -0.033 0.000 0.228 210 S C 1.871 176.432 174.600 -0.066 0.000 1.027 210 S CA 1.372 59.551 58.200 -0.035 0.000 0.991 210 S CB -0.306 62.876 63.200 -0.031 0.000 0.823 210 S HN 0.265 nan 8.310 nan 0.000 0.469 211 I N 0.797 121.319 120.570 -0.080 0.000 2.202 211 I HA -0.209 3.941 4.170 -0.033 0.000 0.242 211 I C 2.336 178.320 176.117 -0.220 0.000 1.091 211 I CA 0.774 61.997 61.300 -0.129 0.000 1.368 211 I CB -0.458 37.476 38.000 -0.110 0.000 1.058 211 I HN 0.344 nan 8.210 nan 0.000 0.410 212 C N 0.769 119.943 119.300 -0.209 0.000 2.429 212 C HA -0.151 4.289 4.460 -0.033 0.000 0.277 212 C C 3.195 178.040 174.990 -0.242 0.000 1.262 212 C CA 0.942 59.761 59.018 -0.332 0.000 1.733 212 C CB -1.271 26.427 27.740 -0.070 0.000 2.010 212 C HN 0.602 nan 8.230 nan 0.000 0.483 213 A N 0.469 123.223 122.820 -0.109 0.000 1.902 213 A HA 0.063 4.363 4.320 -0.033 0.000 0.217 213 A C 2.356 179.902 177.584 -0.064 0.000 1.181 213 A CA 2.048 54.052 52.037 -0.055 0.000 0.623 213 A CB -0.835 18.151 19.000 -0.024 0.000 0.818 213 A HN 0.581 nan 8.150 nan 0.000 0.443 214 A N -1.050 121.716 122.820 -0.089 0.000 1.930 214 A HA -0.137 4.164 4.320 -0.033 0.000 0.217 214 A C 2.286 179.826 177.584 -0.073 0.000 1.175 214 A CA 1.594 53.593 52.037 -0.064 0.000 0.627 214 A CB -1.210 17.745 19.000 -0.074 0.000 0.815 214 A HN 0.595 nan 8.150 nan 0.000 0.443 215 C N -0.359 118.819 119.300 -0.203 0.000 2.432 215 C HA -0.099 4.341 4.460 -0.033 0.000 0.277 215 C C 2.379 177.353 174.990 -0.027 0.000 1.249 215 C CA 1.120 60.004 59.018 -0.224 0.000 1.725 215 C CB -1.144 26.172 27.740 -0.708 0.000 2.028 215 C HN 0.607 nan 8.230 nan 0.000 0.477 216 D N 0.900 121.281 120.400 -0.031 0.000 2.117 216 D HA -0.082 4.538 4.640 -0.033 0.000 0.197 216 D C 2.274 178.616 176.300 0.070 0.000 0.987 216 D CA 1.704 55.754 54.000 0.083 0.000 0.829 216 D CB -0.525 40.323 40.800 0.080 0.000 0.961 216 D HN 0.510 nan 8.370 nan 0.000 0.460 217 A N 0.179 123.027 122.820 0.046 0.000 1.898 217 A HA -0.219 4.081 4.320 -0.033 0.000 0.216 217 A C 2.031 179.649 177.584 0.057 0.000 1.181 217 A CA 1.979 54.043 52.037 0.044 0.000 0.620 217 A CB -0.928 18.093 19.000 0.035 0.000 0.819 217 A HN 0.388 nan 8.150 nan 0.000 0.442 218 H N 0.461 119.531 119.070 -0.001 0.000 2.319 218 H HA -0.128 4.409 4.556 -0.032 0.000 0.299 218 H C 1.938 177.278 175.328 0.020 0.000 1.092 218 H CA 2.212 58.264 56.048 0.007 0.000 1.302 218 H CB -0.066 29.692 29.762 -0.007 0.000 1.373 218 H HN 0.407 nan 8.280 nan 0.000 0.497 219 N N 0.238 119.028 118.700 0.151 0.000 2.244 219 N HA -0.084 4.636 4.740 -0.033 0.000 0.183 219 N C 1.920 177.439 175.510 0.015 0.000 1.016 219 N CA 1.130 54.243 53.050 0.106 0.000 0.866 219 N CB -0.509 38.079 38.487 0.169 0.000 0.980 219 N HN 0.550 nan 8.380 nan 0.000 0.430 220 A N 0.681 123.511 122.820 0.016 0.000 2.015 220 A HA 0.135 4.436 4.320 -0.033 0.000 0.219 220 A C 2.140 179.708 177.584 -0.028 0.000 1.163 220 A CA 1.476 53.515 52.037 0.003 0.000 0.646 220 A CB -0.410 18.598 19.000 0.015 0.000 0.806 220 A HN 0.284 nan 8.150 nan 0.000 0.448 221 A N -1.604 121.177 122.820 -0.065 0.000 2.208 221 A HA 0.319 4.619 4.320 -0.033 0.000 0.209 221 A C 1.120 178.644 177.584 -0.101 0.000 1.161 221 A CA 1.283 53.271 52.037 -0.080 0.000 0.782 221 A CB -0.303 18.640 19.000 -0.096 0.000 0.816 221 A HN 0.393 nan 8.150 nan 0.000 0.477 222 T N -2.426 112.059 114.554 -0.115 0.000 2.893 222 T HA 0.505 4.835 4.350 -0.033 0.000 0.293 222 T C 0.775 175.450 174.700 -0.042 0.000 1.027 222 T CA 0.188 62.234 62.100 -0.090 0.000 0.988 222 T CB 1.553 70.340 68.868 -0.135 0.000 1.043 222 T HN 0.192 nan 8.240 nan 0.000 0.461 223 G N 1.680 110.466 108.800 -0.023 0.000 3.088 223 G HA2 0.179 4.119 3.960 -0.033 0.000 0.217 223 G HA3 0.179 4.119 3.960 -0.033 0.000 0.217 223 G C 0.574 175.475 174.900 0.002 0.000 1.159 223 G CA -0.028 45.069 45.100 -0.006 0.000 0.760 223 G HN 0.723 nan 8.290 nan 0.000 0.550 224 S N 0.804 116.505 115.700 0.002 0.000 2.422 224 S HA 0.189 4.639 4.470 -0.033 0.000 0.283 224 S C 1.417 176.033 174.600 0.026 0.000 1.163 224 S CA -0.464 57.745 58.200 0.014 0.000 1.054 224 S CB 0.572 63.782 63.200 0.017 0.000 0.967 224 S HN 0.263 nan 8.310 nan 0.000 0.499 225 E N 4.353 124.568 120.200 0.026 0.000 2.118 225 E HA -0.138 4.193 4.350 -0.033 0.000 0.195 225 E C 2.151 178.774 176.600 0.039 0.000 0.992 225 E CA 1.393 57.811 56.400 0.031 0.000 0.804 225 E CB -0.577 29.136 29.700 0.022 0.000 0.741 225 E HN 0.844 nan 8.360 nan 0.000 0.458 226 A N 1.238 124.080 122.820 0.037 0.000 2.178 226 A HA -0.144 4.156 4.320 -0.033 0.000 0.218 226 A C 1.254 178.873 177.584 0.059 0.000 1.157 226 A CA 1.270 53.331 52.037 0.041 0.000 0.689 226 A CB -0.005 19.017 19.000 0.036 0.000 0.787 226 A HN 0.031 nan 8.150 nan 0.000 0.465 227 D N -0.567 119.879 120.400 0.076 0.000 2.431 227 D HA 0.078 4.698 4.640 -0.033 0.000 0.213 227 D C -0.095 176.344 176.300 0.231 0.000 1.130 227 D CA -0.001 54.077 54.000 0.130 0.000 0.834 227 D CB 0.306 41.168 40.800 0.104 0.000 0.985 227 D HN 0.219 nan 8.370 nan 0.000 0.504 228 K N 1.146 121.640 120.400 0.156 0.000 2.258 228 K HA 0.185 4.485 4.320 -0.033 0.000 0.264 228 K C 0.310 176.992 176.600 0.138 0.000 1.007 228 K CA -0.153 56.246 56.287 0.186 0.000 0.941 228 K CB 0.994 33.559 32.500 0.108 0.000 0.966 228 K HN -0.047 nan 8.250 nan 0.000 0.480 229 Q N 2.392 122.263 119.800 0.120 0.000 2.339 229 Q HA 0.104 4.425 4.340 -0.033 0.000 0.268 229 Q C -1.056 175.005 176.000 0.102 0.000 1.027 229 Q CA -0.445 55.368 55.803 0.016 0.000 0.759 229 Q CB 1.016 29.654 28.738 -0.166 0.000 1.244 229 Q HN 0.220 nan 8.270 nan 0.000 0.464 230 Q N 2.752 122.594 119.800 0.069 0.000 2.340 230 Q HA 0.297 4.617 4.340 -0.033 0.000 0.249 230 Q C -0.805 175.280 176.000 0.141 0.000 0.957 230 Q CA 0.030 55.873 55.803 0.068 0.000 0.882 230 Q CB 0.730 29.462 28.738 -0.010 0.000 1.235 230 Q HN 0.736 nan 8.270 nan 0.000 0.439 231 Y N -2.012 118.272 120.300 -0.027 0.000 2.588 231 Y HA 0.746 5.276 4.550 -0.034 0.000 0.343 231 Y C -0.900 174.989 175.900 -0.018 0.000 1.065 231 Y CA -1.410 56.674 58.100 -0.027 0.000 1.038 231 Y CB 1.035 39.479 38.460 -0.026 0.000 1.297 231 Y HN 0.320 nan 8.280 nan 0.000 0.467 232 V N 0.363 120.315 119.914 0.063 0.000 3.007 232 V HA 0.743 4.843 4.120 -0.033 0.000 0.311 232 V C -1.071 175.089 176.094 0.111 0.000 1.120 232 V CA -1.267 61.026 62.300 -0.013 0.000 0.980 232 V CB 1.943 33.751 31.823 -0.025 0.000 1.033 232 V HN 0.881 nan 8.190 nan 0.000 0.429 233 I N 2.658 123.277 120.570 0.081 0.000 2.433 233 I HA 0.937 5.087 4.170 -0.033 0.000 0.292 233 I C 0.672 176.836 176.117 0.078 0.000 1.001 233 I CA 0.017 61.378 61.300 0.102 0.000 1.119 233 I CB 1.552 39.620 38.000 0.113 0.000 1.289 233 I HN 1.167 nan 8.210 nan 0.000 0.438 234 G N 3.327 112.178 108.800 0.085 0.000 2.435 234 G HA2 0.284 4.224 3.960 -0.033 0.000 0.296 234 G HA3 0.284 4.224 3.960 -0.033 0.000 0.296 234 G C -1.349 173.626 174.900 0.125 0.000 1.240 234 G CA -0.466 44.701 45.100 0.111 0.000 0.872 234 G HN 0.343 nan 8.290 nan 0.000 0.480 235 T N 1.419 116.073 114.554 0.167 0.000 2.806 235 T HA 0.585 4.915 4.350 -0.033 0.000 0.290 235 T C -0.211 174.555 174.700 0.110 0.000 0.966 235 T CA 0.166 62.366 62.100 0.166 0.000 1.060 235 T CB 1.190 70.213 68.868 0.258 0.000 0.927 235 T HN 0.478 nan 8.240 nan 0.000 0.485 236 T N 3.138 117.735 114.554 0.071 0.000 2.767 236 T HA 0.584 4.914 4.350 -0.033 0.000 0.284 236 T C 0.074 174.784 174.700 0.017 0.000 0.973 236 T CA -0.619 61.506 62.100 0.041 0.000 0.996 236 T CB 1.004 69.892 68.868 0.033 0.000 0.927 236 T HN 0.688 nan 8.240 nan 0.000 0.456 237 A N 3.399 126.223 122.820 0.007 0.000 2.260 237 A HA 0.631 4.932 4.320 -0.033 0.000 0.308 237 A C 0.387 177.947 177.584 -0.040 0.000 1.254 237 A CA -0.590 51.432 52.037 -0.024 0.000 0.874 237 A CB 0.295 19.288 19.000 -0.012 0.000 1.153 237 A HN 0.706 nan 8.150 nan 0.000 0.527 238 T N 2.234 116.748 114.554 -0.067 0.000 2.771 238 T HA 0.621 4.952 4.350 -0.033 0.000 0.281 238 T C 0.260 174.926 174.700 -0.057 0.000 0.982 238 T CA 0.100 62.169 62.100 -0.051 0.000 0.978 238 T CB 1.421 70.263 68.868 -0.043 0.000 0.930 238 T HN 1.003 nan 8.240 nan 0.000 0.447 239 A N 1.926 124.726 122.820 -0.033 0.000 2.294 239 A HA 0.673 4.973 4.320 -0.033 0.000 0.330 239 A C 0.852 178.437 177.584 0.001 0.000 1.133 239 A CA -0.812 51.209 52.037 -0.027 0.000 0.836 239 A CB 0.759 19.733 19.000 -0.044 0.000 1.190 239 A HN 0.822 nan 8.150 nan 0.000 0.492 240 S N -0.198 115.507 115.700 0.008 0.000 2.602 240 S HA 0.551 5.001 4.470 -0.033 0.000 0.246 240 S C 0.493 175.110 174.600 0.028 0.000 1.009 240 S CA 0.171 58.386 58.200 0.025 0.000 1.052 240 S CB -0.723 62.496 63.200 0.032 0.000 0.778 240 S HN 2.033 nan 8.310 nan 0.000 0.455 241 G N 0.145 108.967 108.800 0.035 0.000 2.315 241 G HA2 0.399 4.340 3.960 -0.033 0.000 0.294 241 G HA3 0.399 4.340 3.960 -0.033 0.000 0.294 241 G C -0.708 174.242 174.900 0.083 0.000 1.300 241 G CA -0.598 44.543 45.100 0.069 0.000 0.843 241 G HN 0.184 nan 8.290 nan 0.000 0.527 242 F N -1.062 118.833 119.950 -0.091 0.000 2.637 242 F HA 0.460 4.963 4.527 -0.041 0.000 0.284 242 F C 1.509 177.095 175.800 -0.357 0.000 1.105 242 F CA 0.426 58.269 58.000 -0.262 0.000 1.356 242 F CB 0.446 39.192 39.000 -0.423 0.000 1.096 242 F HN 0.419 nan 8.300 nan 0.000 0.616 243 Y N -0.295 120.076 120.300 0.120 0.000 2.732 243 Y HA 0.310 4.872 4.550 0.021 0.000 0.208 243 Y C 2.567 178.442 175.900 -0.040 0.000 0.957 243 Y CA 1.081 59.212 58.100 0.051 0.000 1.169 243 Y CB -1.166 37.367 38.460 0.121 0.000 1.045 243 Y HN -0.161 nan 8.280 nan 0.000 0.467 244 G N -0.682 108.193 108.800 0.126 0.000 2.475 244 G HA2 -0.263 3.677 3.960 -0.033 0.000 0.220 244 G HA3 -0.263 3.677 3.960 -0.033 0.000 0.220 244 G C 1.357 176.251 174.900 -0.011 0.000 1.125 244 G CA 1.450 46.562 45.100 0.020 0.000 0.755 244 G HN 0.546 nan 8.290 nan 0.000 0.565 245 C N -0.016 119.275 119.300 -0.015 0.000 2.437 245 C HA 0.093 4.533 4.460 -0.033 0.000 0.283 245 C C 2.194 177.149 174.990 -0.058 0.000 1.424 245 C CA 0.518 59.519 59.018 -0.029 0.000 1.782 245 C CB -0.629 27.103 27.740 -0.014 0.000 1.833 245 C HN 0.523 nan 8.230 nan 0.000 0.532 246 Q N -0.626 119.116 119.800 -0.098 0.000 2.155 246 Q HA 0.259 4.579 4.340 -0.033 0.000 0.220 246 Q C 1.338 177.273 176.000 -0.108 0.000 0.819 246 Q CA 0.479 56.197 55.803 -0.143 0.000 1.032 246 Q CB 0.660 29.227 28.738 -0.285 0.000 1.151 246 Q HN 0.610 nan 8.270 nan 0.000 0.487 247 G N 1.901 110.667 108.800 -0.056 0.000 2.148 247 G HA2 -0.316 3.624 3.960 -0.033 0.000 0.254 247 G HA3 -0.316 3.624 3.960 -0.033 0.000 0.254 247 G C 0.050 174.944 174.900 -0.010 0.000 0.981 247 G CA -0.082 45.002 45.100 -0.027 0.000 0.670 247 G HN 0.245 nan 8.290 nan 0.000 0.528 248 R N -0.304 120.195 120.500 -0.002 0.000 2.438 248 R HA 0.490 4.811 4.340 -0.033 0.000 0.287 248 R C 0.131 176.500 176.300 0.114 0.000 1.077 248 R CA -0.279 55.860 56.100 0.064 0.000 1.034 248 R CB 0.424 30.803 30.300 0.132 0.000 0.993 248 R HN 0.154 nan 8.270 nan 0.000 0.459 249 R N 1.581 122.146 120.500 0.108 0.000 2.215 249 R HA 0.280 4.601 4.340 -0.033 0.000 0.336 249 R C -1.021 175.352 176.300 0.123 0.000 0.996 249 R CA -0.318 55.845 56.100 0.105 0.000 0.847 249 R CB 1.400 31.741 30.300 0.067 0.000 1.127 249 R HN 0.271 nan 8.270 nan 0.000 0.465 250 V N 3.375 123.382 119.914 0.155 0.000 2.409 250 V HA 0.540 4.640 4.120 -0.033 0.000 0.290 250 V C 1.094 177.260 176.094 0.120 0.000 1.017 250 V CA -0.178 62.203 62.300 0.134 0.000 0.841 250 V CB 1.042 32.940 31.823 0.125 0.000 1.003 250 V HN 0.982 nan 8.190 nan 0.000 0.426 251 G N 5.706 114.533 108.800 0.044 0.000 2.672 251 G HA2 -0.305 3.635 3.960 -0.033 0.000 0.324 251 G HA3 -0.305 3.635 3.960 -0.033 0.000 0.324 251 G C 0.905 175.794 174.900 -0.018 0.000 1.286 251 G CA 0.744 45.838 45.100 -0.010 0.000 1.004 251 G HN 0.607 nan 8.290 nan 0.000 0.548 252 R N 0.103 120.539 120.500 -0.106 0.000 2.323 252 R HA 0.163 4.483 4.340 -0.033 0.000 0.198 252 R C 2.307 178.600 176.300 -0.011 0.000 0.988 252 R CA 0.790 56.830 56.100 -0.101 0.000 1.041 252 R CB -0.464 29.735 30.300 -0.169 0.000 0.926 252 R HN 0.453 nan 8.270 nan 0.000 0.476 253 F N 0.375 120.379 119.950 0.090 0.000 2.416 253 F HA 0.089 4.590 4.527 -0.044 0.000 0.296 253 F C 2.354 178.212 175.800 0.097 0.000 1.099 253 F CA 0.254 58.339 58.000 0.141 0.000 1.427 253 F CB -0.463 38.589 39.000 0.086 0.000 1.079 253 F HN -0.082 nan 8.300 nan 0.000 0.536 254 M N 1.118 120.845 119.600 0.211 0.000 2.089 254 M HA -0.317 4.143 4.480 -0.033 0.000 0.257 254 M C 2.223 178.544 176.300 0.034 0.000 1.071 254 M CA 2.097 57.461 55.300 0.107 0.000 1.096 254 M CB -0.296 32.337 32.600 0.055 0.000 1.330 254 M HN 0.153 nan 8.290 nan 0.000 0.403 255 K N -1.932 118.420 120.400 -0.079 0.000 2.439 255 K HA -0.142 4.159 4.320 -0.033 0.000 0.197 255 K C 0.772 177.220 176.600 -0.255 0.000 1.041 255 K CA 1.139 57.300 56.287 -0.210 0.000 0.970 255 K CB -0.346 31.957 32.500 -0.327 0.000 0.773 255 K HN 0.536 nan 8.250 nan 0.000 0.479 256 H N 0.640 119.764 119.070 0.090 0.000 2.586 256 H HA 0.249 4.782 4.556 -0.038 0.000 0.273 256 H C 0.201 175.569 175.328 0.067 0.000 0.997 256 H CA -0.329 55.770 56.048 0.086 0.000 1.177 256 H CB 0.246 30.086 29.762 0.130 0.000 1.471 256 H HN 0.076 nan 8.280 nan 0.000 0.538 257 L N 1.272 122.577 121.223 0.136 0.000 2.453 257 L HA -0.007 4.313 4.340 -0.033 0.000 0.272 257 L C 1.476 178.381 176.870 0.059 0.000 1.182 257 L CA 0.011 54.901 54.840 0.084 0.000 0.858 257 L CB 0.935 43.030 42.059 0.059 0.000 1.120 257 L HN 0.079 nan 8.230 nan 0.000 0.474 258 T N 1.555 116.136 114.554 0.044 0.000 2.812 258 T HA -0.028 4.302 4.350 -0.033 0.000 0.264 258 T C 0.822 175.534 174.700 0.021 0.000 1.042 258 T CA 0.836 62.955 62.100 0.032 0.000 1.140 258 T CB 0.120 69.002 68.868 0.024 0.000 0.870 258 T HN 0.389 nan 8.240 nan 0.000 0.445 259 V N 3.289 123.212 119.914 0.015 0.000 2.361 259 V HA 0.213 4.313 4.120 -0.033 0.000 0.252 259 V C -1.762 174.336 176.094 0.006 0.000 0.986 259 V CA -1.388 60.917 62.300 0.007 0.000 1.033 259 V CB 1.021 32.844 31.823 0.000 0.000 1.282 259 V HN 0.211 nan 8.190 nan 0.000 0.514 260 P HA -0.075 nan 4.420 nan 0.000 0.222 260 P C 0.789 178.092 177.300 0.005 0.000 1.147 260 P CA 1.095 64.203 63.100 0.013 0.000 0.790 260 P CB 0.435 32.145 31.700 0.015 0.000 0.780 261 N N -0.873 117.828 118.700 0.000 0.000 2.320 261 N HA 0.157 4.877 4.740 -0.033 0.000 0.237 261 N C 1.367 176.871 175.510 -0.010 0.000 1.129 261 N CA -0.270 52.777 53.050 -0.004 0.000 0.854 261 N CB -0.778 37.706 38.487 -0.004 0.000 1.083 261 N HN -0.069 nan 8.380 nan 0.000 0.504 262 M N -0.659 118.934 119.600 -0.012 0.000 2.089 262 M HA -0.228 4.232 4.480 -0.033 0.000 0.257 262 M C 1.135 177.421 176.300 -0.022 0.000 1.071 262 M CA 1.688 56.977 55.300 -0.018 0.000 1.096 262 M CB 0.003 32.588 32.600 -0.025 0.000 1.330 262 M HN 0.043 nan 8.290 nan 0.000 0.403 263 V N 0.684 120.582 119.914 -0.027 0.000 2.261 263 V HA -0.255 3.846 4.120 -0.033 0.000 0.246 263 V C 2.386 178.465 176.094 -0.025 0.000 1.047 263 V CA 2.001 64.283 62.300 -0.029 0.000 1.015 263 V CB -0.821 30.983 31.823 -0.031 0.000 0.642 263 V HN 0.487 nan 8.190 nan 0.000 0.446 264 E N -0.058 120.129 120.200 -0.021 0.000 2.077 264 E HA -0.213 4.117 4.350 -0.033 0.000 0.193 264 E C 2.190 178.774 176.600 -0.026 0.000 0.989 264 E CA 1.226 57.613 56.400 -0.022 0.000 0.800 264 E CB -0.206 29.484 29.700 -0.017 0.000 0.746 264 E HN 0.703 nan 8.360 nan 0.000 0.452 265 E N 0.695 120.882 120.200 -0.022 0.000 2.031 265 E HA -0.124 4.206 4.350 -0.033 0.000 0.193 265 E C 2.381 178.964 176.600 -0.028 0.000 0.994 265 E CA 0.745 57.132 56.400 -0.022 0.000 0.800 265 E CB -0.146 29.547 29.700 -0.012 0.000 0.752 265 E HN 0.165 nan 8.360 nan 0.000 0.447 266 L N 0.316 121.526 121.223 -0.021 0.000 2.046 266 L HA -0.114 4.206 4.340 -0.033 0.000 0.208 266 L C 2.569 179.410 176.870 -0.049 0.000 1.077 266 L CA 1.167 55.995 54.840 -0.018 0.000 0.747 266 L CB -0.649 41.407 42.059 -0.004 0.000 0.896 266 L HN 0.258 nan 8.230 nan 0.000 0.432 267 G N -0.577 108.195 108.800 -0.047 0.000 2.470 267 G HA2 -0.246 3.694 3.960 -0.033 0.000 0.220 267 G HA3 -0.246 3.694 3.960 -0.033 0.000 0.220 267 G C 1.722 176.573 174.900 -0.080 0.000 1.121 267 G CA 0.954 46.019 45.100 -0.057 0.000 0.766 267 G HN 0.516 nan 8.290 nan 0.000 0.553 268 S N -0.361 115.290 115.700 -0.082 0.000 2.527 268 S HA 0.277 4.727 4.470 -0.033 0.000 0.222 268 S C 0.985 175.499 174.600 -0.144 0.000 0.985 268 S CA -0.405 57.741 58.200 -0.091 0.000 0.921 268 S CB -0.169 62.992 63.200 -0.065 0.000 0.772 268 S HN 0.181 nan 8.310 nan 0.000 0.529 269 L N 1.681 122.779 121.223 -0.208 0.000 2.397 269 L HA 0.422 4.742 4.340 -0.033 0.000 0.271 269 L C 0.042 176.605 176.870 -0.513 0.000 1.148 269 L CA -0.097 54.521 54.840 -0.371 0.000 0.825 269 L CB 0.552 42.314 42.059 -0.495 0.000 1.117 269 L HN 0.115 nan 8.230 nan 0.000 0.456 270 K N 3.055 123.152 120.400 -0.505 0.000 2.426 270 K HA 0.526 4.826 4.320 -0.033 0.000 0.254 270 K C -1.512 174.829 176.600 -0.432 0.000 0.936 270 K CA -0.498 55.524 56.287 -0.441 0.000 0.801 270 K CB 1.988 34.368 32.500 -0.199 0.000 1.139 270 K HN 0.158 nan 8.250 nan 0.000 0.424 271 F N 1.623 121.557 119.950 -0.028 0.000 2.411 271 F HA 0.305 4.812 4.527 -0.034 0.000 0.352 271 F C 0.429 176.207 175.800 -0.035 0.000 1.123 271 F CA -1.158 56.817 58.000 -0.042 0.000 1.044 271 F CB 0.908 39.869 39.000 -0.066 0.000 1.135 271 F HN 0.292 nan 8.300 nan 0.000 0.461 272 N N 5.743 124.522 118.700 0.131 0.000 2.602 272 N HA 0.329 5.050 4.740 -0.033 0.000 0.238 272 N C -0.511 175.032 175.510 0.056 0.000 1.084 272 N CA 0.063 53.153 53.050 0.067 0.000 0.952 272 N CB 0.678 39.187 38.487 0.037 0.000 1.244 272 N HN 0.522 nan 8.380 nan 0.000 0.512 273 L N 0.010 121.267 121.223 0.057 0.000 2.299 273 L HA 0.357 4.677 4.340 -0.033 0.000 0.268 273 L C 1.904 178.794 176.870 0.033 0.000 1.012 273 L CA -0.619 54.236 54.840 0.026 0.000 0.816 273 L CB 0.940 43.004 42.059 0.008 0.000 1.355 273 L HN 0.319 nan 8.230 nan 0.000 0.457 274 S N -0.962 114.756 115.700 0.030 0.000 2.399 274 S HA -0.146 4.304 4.470 -0.033 0.000 0.231 274 S C 1.187 175.810 174.600 0.038 0.000 1.022 274 S CA 1.359 59.578 58.200 0.031 0.000 0.983 274 S CB -0.277 62.939 63.200 0.027 0.000 0.803 274 S HN 0.716 nan 8.310 nan 0.000 0.480 275 N N 1.755 120.490 118.700 0.058 0.000 2.268 275 N HA 0.363 5.083 4.740 -0.033 0.000 0.204 275 N C 0.547 176.088 175.510 0.052 0.000 1.124 275 N CA 0.733 53.815 53.050 0.053 0.000 0.838 275 N CB 0.584 39.109 38.487 0.063 0.000 0.994 275 N HN 0.712 nan 8.380 nan 0.000 0.489 276 G N -1.152 107.679 108.800 0.051 0.000 2.318 276 G HA2 -0.139 3.801 3.960 -0.033 0.000 0.367 276 G HA3 -0.139 3.801 3.960 -0.033 0.000 0.367 276 G C -1.358 173.575 174.900 0.056 0.000 1.260 276 G CA -0.534 44.593 45.100 0.044 0.000 1.055 276 G HN -0.021 nan 8.290 nan 0.000 0.484 277 V N 1.031 120.971 119.914 0.044 0.000 2.530 277 V HA 0.570 4.670 4.120 -0.033 0.000 0.282 277 V C 0.574 176.709 176.094 0.069 0.000 1.048 277 V CA 0.412 62.739 62.300 0.046 0.000 0.997 277 V CB 1.341 33.170 31.823 0.010 0.000 0.987 277 V HN 0.813 nan 8.190 nan 0.000 0.477 278 E N 2.890 123.161 120.200 0.117 0.000 2.266 278 E HA 0.715 5.045 4.350 -0.033 0.000 0.268 278 E C -1.189 175.481 176.600 0.117 0.000 0.879 278 E CA -0.631 55.873 56.400 0.173 0.000 0.762 278 E CB 2.333 32.208 29.700 0.292 0.000 1.199 278 E HN 0.598 nan 8.360 nan 0.000 0.422 279 V N 0.115 120.071 119.914 0.070 0.000 3.126 279 V HA 0.588 4.688 4.120 -0.033 0.000 0.314 279 V C -0.550 175.588 176.094 0.074 0.000 1.138 279 V CA -0.941 61.324 62.300 -0.059 0.000 1.034 279 V CB 1.700 33.471 31.823 -0.086 0.000 1.075 279 V HN 0.422 nan 8.190 nan 0.000 0.442 280 V N 2.655 122.585 119.914 0.027 0.000 2.397 280 V HA 0.204 4.304 4.120 -0.033 0.000 0.262 280 V C 1.678 177.794 176.094 0.037 0.000 1.047 280 V CA 0.797 63.151 62.300 0.090 0.000 1.003 280 V CB -0.059 31.811 31.823 0.077 0.000 1.037 280 V HN 1.190 nan 8.190 nan 0.000 0.480 281 T N 0.984 115.569 114.554 0.051 0.000 3.035 281 T HA 0.070 4.400 4.350 -0.033 0.000 0.259 281 T C 0.638 175.349 174.700 0.018 0.000 1.078 281 T CA 0.403 62.519 62.100 0.027 0.000 1.132 281 T CB -0.005 68.886 68.868 0.038 0.000 0.900 281 T HN 0.693 nan 8.240 nan 0.000 0.480 282 N N 0.325 119.039 118.700 0.023 0.000 2.710 282 N HA 0.413 5.133 4.740 -0.033 0.000 0.257 282 N C -2.049 173.463 175.510 0.003 0.000 1.327 282 N CA -1.005 52.051 53.050 0.011 0.000 0.861 282 N CB 1.131 39.627 38.487 0.016 0.000 1.532 282 N HN 0.245 nan 8.380 nan 0.000 0.499 283 I N 0.302 120.862 120.570 -0.015 0.000 2.498 283 I HA 0.448 4.598 4.170 -0.033 0.000 0.290 283 I C -0.526 175.572 176.117 -0.033 0.000 1.032 283 I CA -0.436 60.843 61.300 -0.035 0.000 1.073 283 I CB 1.861 39.820 38.000 -0.069 0.000 1.251 283 I HN 0.796 nan 8.210 nan 0.000 0.426 284 E N 4.834 125.023 120.200 -0.020 0.000 2.269 284 E HA 0.489 4.819 4.350 -0.033 0.000 0.243 284 E C -0.763 175.844 176.600 0.011 0.000 1.114 284 E CA -0.731 55.672 56.400 0.005 0.000 0.896 284 E CB 1.026 30.744 29.700 0.029 0.000 1.811 284 E HN 0.431 nan 8.360 nan 0.000 0.472 285 M N -0.587 119.034 119.600 0.035 0.000 2.300 285 M HA 0.357 4.817 4.480 -0.033 0.000 0.313 285 M C -0.011 176.310 176.300 0.035 0.000 0.988 285 M CA 0.301 55.623 55.300 0.036 0.000 1.012 285 M CB 0.622 33.255 32.600 0.056 0.000 1.586 285 M HN 0.495 nan 8.290 nan 0.000 0.562 286 E N -0.916 119.309 120.200 0.042 0.000 2.467 286 E HA 0.109 4.440 4.350 -0.033 0.000 0.213 286 E C 1.594 178.241 176.600 0.079 0.000 0.823 286 E CA 0.518 56.951 56.400 0.054 0.000 1.233 286 E CB 0.476 30.208 29.700 0.054 0.000 1.233 286 E HN 0.078 nan 8.360 nan 0.000 0.585 287 T N 0.538 115.134 114.554 0.070 0.000 2.821 287 T HA -0.167 4.163 4.350 -0.033 0.000 0.267 287 T C 2.011 176.765 174.700 0.090 0.000 1.046 287 T CA 1.559 63.708 62.100 0.082 0.000 1.139 287 T CB -0.298 68.606 68.868 0.059 0.000 0.871 287 T HN 0.287 nan 8.240 nan 0.000 0.454 288 S N 2.368 118.106 115.700 0.064 0.000 2.353 288 S HA -0.117 4.333 4.470 -0.033 0.000 0.222 288 S C 2.441 177.184 174.600 0.238 0.000 1.035 288 S CA 1.138 59.390 58.200 0.086 0.000 1.025 288 S CB -0.815 62.325 63.200 -0.100 0.000 0.902 288 S HN 0.512 nan 8.310 nan 0.000 0.440 289 A N 1.716 124.667 122.820 0.219 0.000 1.930 289 A HA 0.163 4.464 4.320 -0.033 0.000 0.217 289 A C 2.236 179.918 177.584 0.163 0.000 1.175 289 A CA 1.202 53.361 52.037 0.204 0.000 0.627 289 A CB -0.823 18.252 19.000 0.125 0.000 0.815 289 A HN 0.569 nan 8.150 nan 0.000 0.443 290 I N -0.492 120.175 120.570 0.162 0.000 2.163 290 I HA -0.378 3.772 4.170 -0.033 0.000 0.243 290 I C 2.510 178.709 176.117 0.137 0.000 1.085 290 I CA 1.461 62.869 61.300 0.181 0.000 1.347 290 I CB -0.486 37.643 38.000 0.215 0.000 1.044 290 I HN 0.389 nan 8.210 nan 0.000 0.408 291 C N -0.612 118.770 119.300 0.137 0.000 2.446 291 C HA -0.189 4.251 4.460 -0.033 0.000 0.277 291 C C 2.780 177.832 174.990 0.104 0.000 1.275 291 C CA 0.449 59.533 59.018 0.109 0.000 1.727 291 C CB -0.970 26.833 27.740 0.105 0.000 2.010 291 C HN 0.508 nan 8.230 nan 0.000 0.486 292 Y N 1.369 121.705 120.300 0.060 0.000 2.133 292 Y HA -0.094 4.436 4.550 -0.032 0.000 0.287 292 Y C 2.260 178.118 175.900 -0.070 0.000 1.134 292 Y CA 1.572 59.686 58.100 0.024 0.000 1.133 292 Y CB -0.331 38.169 38.460 0.068 0.000 0.987 292 Y HN 0.183 nan 8.280 nan 0.000 0.502 293 L N -1.103 120.148 121.223 0.048 0.000 2.109 293 L HA -0.190 4.130 4.340 -0.033 0.000 0.207 293 L C 2.466 179.223 176.870 -0.188 0.000 1.086 293 L CA 1.291 56.050 54.840 -0.136 0.000 0.760 293 L CB -0.639 41.313 42.059 -0.179 0.000 0.910 293 L HN 0.125 nan 8.230 nan 0.000 0.437 294 S N -0.256 115.392 115.700 -0.086 0.000 2.355 294 S HA -0.232 4.218 4.470 -0.033 0.000 0.222 294 S C 1.611 176.136 174.600 -0.125 0.000 1.031 294 S CA 1.652 59.805 58.200 -0.079 0.000 0.993 294 S CB -0.312 62.922 63.200 0.056 0.000 0.859 294 S HN 0.508 nan 8.310 nan 0.000 0.453 295 D N 1.183 121.518 120.400 -0.109 0.000 2.149 295 D HA -0.167 4.453 4.640 -0.033 0.000 0.198 295 D C 1.961 178.138 176.300 -0.205 0.000 0.990 295 D CA 1.188 55.116 54.000 -0.120 0.000 0.839 295 D CB -0.177 40.547 40.800 -0.127 0.000 0.948 295 D HN 0.348 nan 8.370 nan 0.000 0.460 296 M N -0.403 119.008 119.600 -0.315 0.000 2.159 296 M HA -0.103 4.357 4.480 -0.033 0.000 0.263 296 M C 1.465 177.598 176.300 -0.279 0.000 1.063 296 M CA 1.333 56.445 55.300 -0.313 0.000 1.110 296 M CB 0.032 32.422 32.600 -0.348 0.000 1.374 296 M HN 0.139 nan 8.290 nan 0.000 0.411 297 L N -0.596 120.398 121.223 -0.381 0.000 2.492 297 L HA 0.161 4.482 4.340 -0.033 0.000 0.223 297 L C 1.442 178.126 176.870 -0.310 0.000 1.132 297 L CA 0.543 55.060 54.840 -0.537 0.000 0.850 297 L CB -0.364 41.010 42.059 -1.143 0.000 0.966 297 L HN 0.701 nan 8.230 nan 0.000 0.454 298 G N -1.364 107.351 108.800 -0.142 0.000 2.157 298 G HA2 -0.278 3.662 3.960 -0.033 0.000 0.248 298 G HA3 -0.278 3.662 3.960 -0.033 0.000 0.248 298 G C -0.030 175.003 174.900 0.221 0.000 0.979 298 G CA -0.389 44.740 45.100 0.048 0.000 0.650 298 G HN 0.124 nan 8.290 nan 0.000 0.529 299 Y N 1.011 121.316 120.300 0.009 0.000 2.304 299 Y HA 0.498 5.028 4.550 -0.033 0.000 0.327 299 Y C 1.139 177.009 175.900 -0.051 0.000 1.209 299 Y CA -1.338 56.757 58.100 -0.009 0.000 1.299 299 Y CB 0.563 39.030 38.460 0.011 0.000 1.249 299 Y HN 0.267 nan 8.280 nan 0.000 0.519 300 Q N 1.842 121.654 119.800 0.019 0.000 2.294 300 Q HA 0.659 4.979 4.340 -0.033 0.000 0.257 300 Q C -0.655 175.318 176.000 -0.044 0.000 0.955 300 Q CA -0.446 55.276 55.803 -0.134 0.000 0.936 300 Q CB 1.165 29.644 28.738 -0.433 0.000 1.188 300 Q HN 0.724 nan 8.270 nan 0.000 0.420 301 A N 1.820 124.656 122.820 0.026 0.000 2.556 301 A HA 0.982 5.282 4.320 -0.033 0.000 0.294 301 A C -0.528 177.072 177.584 0.027 0.000 1.091 301 A CA -0.079 51.962 52.037 0.007 0.000 0.704 301 A CB 2.165 21.180 19.000 0.025 0.000 1.300 301 A HN 0.754 nan 8.150 nan 0.000 0.406 302 G N -1.349 107.453 108.800 0.003 0.000 2.561 302 G HA2 0.853 4.793 3.960 -0.033 0.000 0.310 302 G HA3 0.853 4.793 3.960 -0.033 0.000 0.310 302 G C -1.042 173.868 174.900 0.016 0.000 1.292 302 G CA 0.344 45.453 45.100 0.015 0.000 0.811 302 G HN 2.204 nan 8.290 nan 0.000 0.482 303 A N -1.647 121.184 122.820 0.018 0.000 2.589 303 A HA 1.012 5.313 4.320 -0.033 0.000 0.296 303 A C -0.771 176.822 177.584 0.015 0.000 1.062 303 A CA 0.237 52.291 52.037 0.028 0.000 0.686 303 A CB 1.420 20.451 19.000 0.050 0.000 1.282 303 A HN 2.467 nan 8.150 nan 0.000 0.404 304 A N 0.375 123.202 122.820 0.012 0.000 2.437 304 A HA 0.671 4.971 4.320 -0.033 0.000 0.293 304 A C -0.894 176.695 177.584 0.009 0.000 1.038 304 A CA -0.350 51.688 52.037 0.003 0.000 0.708 304 A CB 0.788 19.772 19.000 -0.026 0.000 1.251 304 A HN 1.490 nan 8.150 nan 0.000 0.409 305 C N 1.593 120.902 119.300 0.016 0.000 2.547 305 C HA 0.641 5.081 4.460 -0.033 0.000 0.313 305 C C 0.248 175.246 174.990 0.013 0.000 1.191 305 C CA -0.724 58.305 59.018 0.019 0.000 1.474 305 C CB 1.373 29.130 27.740 0.029 0.000 2.081 305 C HN 0.715 nan 8.230 nan 0.000 0.476 306 V N 3.381 123.301 119.914 0.011 0.000 2.555 306 V HA 0.151 4.252 4.120 -0.033 0.000 0.286 306 V C 0.262 176.366 176.094 0.016 0.000 1.044 306 V CA -0.137 62.166 62.300 0.005 0.000 1.026 306 V CB 1.193 33.018 31.823 0.003 0.000 0.981 306 V HN 0.679 nan 8.190 nan 0.000 0.480 307 V N 6.701 126.615 119.914 -0.001 0.000 2.397 307 V HA 0.044 4.144 4.120 -0.033 0.000 0.262 307 V C 0.961 177.075 176.094 0.033 0.000 1.047 307 V CA 0.544 62.846 62.300 0.004 0.000 1.003 307 V CB 1.003 32.806 31.823 -0.033 0.000 1.037 307 V HN 0.861 nan 8.190 nan 0.000 0.480 308 V N 1.697 121.671 119.914 0.099 0.000 3.661 308 V HA 0.380 4.480 4.120 -0.033 0.000 0.271 308 V C 0.721 176.978 176.094 0.273 0.000 1.315 308 V CA 0.426 62.842 62.300 0.194 0.000 1.072 308 V CB 0.808 32.721 31.823 0.149 0.000 0.830 308 V HN 0.626 nan 8.190 nan 0.000 0.443 309 S N 1.344 117.161 115.700 0.195 0.000 2.707 309 S HA 0.554 5.004 4.470 -0.033 0.000 0.303 309 S C -0.796 173.893 174.600 0.149 0.000 1.132 309 S CA -0.616 57.687 58.200 0.171 0.000 1.046 309 S CB 1.001 64.245 63.200 0.074 0.000 1.004 309 S HN 0.317 nan 8.310 nan 0.000 0.483 310 K N 3.698 124.230 120.400 0.219 0.000 2.253 310 K HA 0.387 4.687 4.320 -0.033 0.000 0.277 310 K C 0.654 177.305 176.600 0.085 0.000 1.053 310 K CA -0.611 55.763 56.287 0.146 0.000 0.892 310 K CB 1.006 33.630 32.500 0.207 0.000 1.102 310 K HN 0.565 nan 8.250 nan 0.000 0.469 311 R N 0.577 121.098 120.500 0.036 0.000 2.300 311 R HA 0.077 4.397 4.340 -0.033 0.000 0.199 311 R C 0.886 177.192 176.300 0.011 0.000 0.920 311 R CA 0.221 56.326 56.100 0.008 0.000 1.046 311 R CB -0.082 30.204 30.300 -0.023 0.000 0.984 311 R HN 0.434 nan 8.270 nan 0.000 0.493 312 V N -5.037 114.888 119.914 0.019 0.000 3.040 312 V HA 0.837 4.938 4.120 -0.033 0.000 0.312 312 V C 0.866 176.977 176.094 0.028 0.000 1.115 312 V CA -0.286 62.023 62.300 0.015 0.000 0.998 312 V CB 1.611 33.435 31.823 0.002 0.000 1.042 312 V HN 0.340 nan 8.190 nan 0.000 0.433 313 G N 1.855 110.669 108.800 0.023 0.000 3.181 313 G HA2 -0.377 3.563 3.960 -0.033 0.000 0.322 313 G HA3 -0.377 3.563 3.960 -0.033 0.000 0.322 313 G C 0.688 175.617 174.900 0.048 0.000 1.246 313 G CA 1.246 46.364 45.100 0.030 0.000 0.989 313 G HN 1.082 nan 8.290 nan 0.000 0.607 314 E N 1.052 121.300 120.200 0.080 0.000 2.070 314 E HA 0.016 4.347 4.350 -0.033 0.000 0.197 314 E C 1.215 177.862 176.600 0.079 0.000 1.004 314 E CA 1.334 57.806 56.400 0.119 0.000 0.805 314 E CB -0.163 29.691 29.700 0.256 0.000 0.744 314 E HN 0.660 nan 8.360 nan 0.000 0.451 315 K N 0.264 120.709 120.400 0.075 0.000 3.451 315 K HA -0.231 4.069 4.320 -0.033 0.000 0.273 315 K C -0.854 175.749 176.600 0.006 0.000 0.944 315 K CA 0.593 56.904 56.287 0.040 0.000 0.734 315 K CB -1.016 31.498 32.500 0.023 0.000 1.437 315 K HN 0.087 nan 8.250 nan 0.000 0.454 316 K N 0.083 120.480 120.400 -0.005 0.000 2.509 316 K HA 0.471 4.771 4.320 -0.033 0.000 0.266 316 K C -0.263 176.197 176.600 -0.233 0.000 0.987 316 K CA -1.047 55.127 56.287 -0.189 0.000 0.868 316 K CB 1.390 33.645 32.500 -0.409 0.000 1.421 316 K HN -0.039 nan 8.250 nan 0.000 0.444 317 M N 1.349 120.747 119.600 -0.337 0.000 2.478 317 M HA 0.431 4.891 4.480 -0.033 0.000 0.327 317 M C -0.710 175.256 176.300 -0.556 0.000 1.187 317 M CA -0.227 54.940 55.300 -0.221 0.000 1.022 317 M CB 0.308 32.866 32.600 -0.070 0.000 1.629 317 M HN 0.476 nan 8.290 nan 0.000 0.461 318 F N 2.661 122.629 119.950 0.031 0.000 2.660 318 F HA 0.484 4.994 4.527 -0.029 0.000 0.352 318 F C -0.341 175.474 175.800 0.026 0.000 1.257 318 F CA -0.295 57.720 58.000 0.025 0.000 1.200 318 F CB 0.417 39.430 39.000 0.021 0.000 1.473 318 F HN 0.313 nan 8.300 nan 0.000 0.561 319 L N 0.407 121.693 121.223 0.106 0.000 2.421 319 L HA 0.968 5.288 4.340 -0.033 0.000 0.267 319 L C 1.032 177.942 176.870 0.067 0.000 1.036 319 L CA -0.755 54.133 54.840 0.080 0.000 0.829 319 L CB 1.154 43.241 42.059 0.046 0.000 1.437 319 L HN 0.596 nan 8.230 nan 0.000 0.488 320 G N -0.026 108.804 108.800 0.051 0.000 2.512 320 G HA2 -0.259 3.681 3.960 -0.033 0.000 0.240 320 G HA3 -0.259 3.681 3.960 -0.033 0.000 0.240 320 G C 0.100 175.030 174.900 0.049 0.000 1.246 320 G CA 0.224 45.350 45.100 0.043 0.000 0.919 320 G HN 0.629 nan 8.290 nan 0.000 0.577 321 D N 0.969 121.397 120.400 0.046 0.000 2.117 321 D HA -0.094 4.527 4.640 -0.033 0.000 0.197 321 D C 2.627 178.959 176.300 0.054 0.000 0.987 321 D CA 1.998 56.025 54.000 0.046 0.000 0.829 321 D CB -0.374 40.451 40.800 0.041 0.000 0.961 321 D HN 0.787 nan 8.370 nan 0.000 0.460 322 Q N 0.273 120.114 119.800 0.067 0.000 2.096 322 Q HA -0.175 4.145 4.340 -0.033 0.000 0.204 322 Q C 2.204 178.244 176.000 0.067 0.000 0.982 322 Q CA 1.066 56.914 55.803 0.075 0.000 0.850 322 Q CB -0.598 28.209 28.738 0.115 0.000 0.901 322 Q HN 0.258 nan 8.270 nan 0.000 0.422 323 L N 2.098 123.367 121.223 0.077 0.000 2.017 323 L HA -0.144 4.177 4.340 -0.033 0.000 0.208 323 L C 1.545 178.441 176.870 0.043 0.000 1.073 323 L CA 2.163 57.041 54.840 0.063 0.000 0.745 323 L CB -0.743 41.360 42.059 0.074 0.000 0.894 323 L HN 0.120 nan 8.230 nan 0.000 0.432 324 D N 0.140 120.567 120.400 0.045 0.000 2.123 324 D HA -0.193 4.427 4.640 -0.033 0.000 0.196 324 D C 2.191 178.516 176.300 0.042 0.000 0.992 324 D CA 1.683 55.709 54.000 0.042 0.000 0.833 324 D CB -0.312 40.515 40.800 0.044 0.000 0.954 324 D HN 0.512 nan 8.370 nan 0.000 0.455 325 A N 0.952 123.797 122.820 0.042 0.000 1.902 325 A HA -0.011 4.290 4.320 -0.033 0.000 0.217 325 A C 2.319 179.915 177.584 0.021 0.000 1.181 325 A CA 2.222 54.283 52.037 0.041 0.000 0.623 325 A CB -0.707 18.319 19.000 0.043 0.000 0.818 325 A HN 0.242 nan 8.150 nan 0.000 0.443 326 A N -1.185 121.640 122.820 0.009 0.000 1.898 326 A HA -0.087 4.213 4.320 -0.033 0.000 0.216 326 A C 2.158 179.719 177.584 -0.038 0.000 1.181 326 A CA 2.175 54.201 52.037 -0.019 0.000 0.620 326 A CB -0.468 18.523 19.000 -0.016 0.000 0.819 326 A HN 0.501 nan 8.150 nan 0.000 0.442 327 M N 0.056 119.645 119.600 -0.018 0.000 2.159 327 M HA -0.073 4.387 4.480 -0.033 0.000 0.263 327 M C 1.782 178.042 176.300 -0.067 0.000 1.063 327 M CA 1.659 56.939 55.300 -0.034 0.000 1.110 327 M CB -0.469 32.127 32.600 -0.006 0.000 1.374 327 M HN 0.381 nan 8.290 nan 0.000 0.411 328 K N -0.757 119.627 120.400 -0.028 0.000 2.026 328 K HA -0.152 4.148 4.320 -0.033 0.000 0.208 328 K C 2.107 178.630 176.600 -0.129 0.000 1.048 328 K CA 1.600 57.864 56.287 -0.037 0.000 0.929 328 K CB -0.257 32.303 32.500 0.099 0.000 0.713 328 K HN 0.377 nan 8.250 nan 0.000 0.439 329 R N 0.258 120.705 120.500 -0.089 0.000 2.083 329 R HA -0.140 4.180 4.340 -0.033 0.000 0.237 329 R C 2.492 178.650 176.300 -0.237 0.000 1.137 329 R CA 1.659 57.661 56.100 -0.163 0.000 0.951 329 R CB -0.578 29.583 30.300 -0.233 0.000 0.851 329 R HN 0.283 nan 8.270 nan 0.000 0.434 330 C N 0.285 119.465 119.300 -0.199 0.000 2.446 330 C HA 0.037 4.477 4.460 -0.033 0.000 0.279 330 C C 2.549 177.417 174.990 -0.203 0.000 1.366 330 C CA 0.084 58.989 59.018 -0.188 0.000 1.763 330 C CB -0.720 26.943 27.740 -0.129 0.000 1.929 330 C HN 0.424 nan 8.230 nan 0.000 0.509 331 I N 1.040 121.459 120.570 -0.253 0.000 2.163 331 I HA -0.251 3.899 4.170 -0.033 0.000 0.243 331 I C 2.694 178.583 176.117 -0.379 0.000 1.085 331 I CA 1.633 62.734 61.300 -0.332 0.000 1.347 331 I CB -0.466 37.241 38.000 -0.489 0.000 1.044 331 I HN 0.342 nan 8.210 nan 0.000 0.408 332 K N 1.262 121.423 120.400 -0.399 0.000 2.057 332 K HA -0.173 4.127 4.320 -0.033 0.000 0.207 332 K C 2.159 178.655 176.600 -0.174 0.000 1.049 332 K CA 1.468 57.601 56.287 -0.256 0.000 0.931 332 K CB -0.081 32.364 32.500 -0.093 0.000 0.714 332 K HN 0.236 nan 8.250 nan 0.000 0.440 333 I N 1.209 121.682 120.570 -0.162 0.000 2.163 333 I HA -0.311 3.839 4.170 -0.033 0.000 0.243 333 I C 2.129 178.158 176.117 -0.146 0.000 1.085 333 I CA 0.858 62.078 61.300 -0.133 0.000 1.347 333 I CB -0.169 37.725 38.000 -0.177 0.000 1.044 333 I HN 0.205 nan 8.210 nan 0.000 0.408 334 I N 0.345 120.813 120.570 -0.170 0.000 2.252 334 I HA -0.232 3.918 4.170 -0.033 0.000 0.245 334 I C 2.525 178.532 176.117 -0.183 0.000 1.102 334 I CA 1.569 62.779 61.300 -0.150 0.000 1.385 334 I CB -1.026 36.899 38.000 -0.124 0.000 1.064 334 I HN 0.241 nan 8.210 nan 0.000 0.414 335 L N 0.297 121.346 121.223 -0.290 0.000 2.012 335 L HA -0.226 4.094 4.340 -0.033 0.000 0.210 335 L C 2.671 179.323 176.870 -0.364 0.000 1.073 335 L CA 1.388 55.933 54.840 -0.492 0.000 0.748 335 L CB -0.538 40.902 42.059 -1.031 0.000 0.891 335 L HN 0.239 nan 8.230 nan 0.000 0.431 336 E N 0.032 120.109 120.200 -0.204 0.000 2.058 336 E HA -0.234 4.096 4.350 -0.033 0.000 0.194 336 E C 2.279 178.873 176.600 -0.010 0.000 0.997 336 E CA 1.479 57.890 56.400 0.018 0.000 0.801 336 E CB -0.241 29.490 29.700 0.051 0.000 0.746 336 E HN 0.507 nan 8.360 nan 0.000 0.450 337 A N 1.263 124.046 122.820 -0.061 0.000 1.902 337 A HA -0.162 4.138 4.320 -0.033 0.000 0.217 337 A C 2.266 179.819 177.584 -0.053 0.000 1.181 337 A CA 1.275 53.278 52.037 -0.058 0.000 0.623 337 A CB -0.617 18.334 19.000 -0.081 0.000 0.818 337 A HN 0.228 nan 8.150 nan 0.000 0.443 338 L N 0.496 121.676 121.223 -0.071 0.000 2.046 338 L HA -0.120 4.200 4.340 -0.033 0.000 0.208 338 L C 2.451 179.297 176.870 -0.039 0.000 1.077 338 L CA 2.424 57.224 54.840 -0.067 0.000 0.747 338 L CB -0.379 41.629 42.059 -0.084 0.000 0.896 338 L HN 0.380 nan 8.230 nan 0.000 0.432 339 V N -4.746 115.167 119.914 -0.001 0.000 3.041 339 V HA 0.012 4.113 4.120 -0.033 0.000 0.260 339 V C 1.986 178.091 176.094 0.019 0.000 1.105 339 V CA 1.466 63.786 62.300 0.034 0.000 1.125 339 V CB -0.552 31.350 31.823 0.132 0.000 0.730 339 V HN 0.397 nan 8.190 nan 0.000 0.479 340 S N 0.704 116.411 115.700 0.010 0.000 2.501 340 S HA 0.488 4.939 4.470 -0.033 0.000 0.220 340 S C 1.401 175.991 174.600 -0.017 0.000 0.997 340 S CA 0.459 58.660 58.200 0.001 0.000 0.919 340 S CB -0.111 63.092 63.200 0.005 0.000 0.778 340 S HN 0.919 nan 8.310 nan 0.000 0.523 341 A N 0.000 122.801 122.820 -0.032 0.000 2.254 341 A HA 0.000 4.300 4.320 -0.033 0.000 0.244 341 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 341 A CB 0.000 18.959 19.000 -0.069 0.000 0.831 341 A HN 0.000 nan 8.150 nan 0.000 0.486