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 3lbm_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATNLRGVMAA LLTPFDQQQA LDKASLRRLV QFNIQQGIDG LYVGGSTGEA DATA SEQUENCE FVQSLSEREQ VLEIVAEEAK GKIKLIAHVG CVSTAESQQL AASAKRYGFD DATA SEQUENCE AVSAVTPFYY PFSFEEHCDH YRAIIDSADG LPMVVYNIPA LSGVKLTLDQ DATA SEQUENCE INTLVTLPGV GALKQTSGDL YQMEQIRREH PDLVLYNGYD EIFASGLLAG DATA SEQUENCE ADGGIGSTYN IMGWRYQGIV KALKEGDIQT AQKLQTECNK VIDLLIKTGV DATA SEQUENCE FRGLKTVLHY MDVVSVPLCR KPFGPVDEKY LPELKALAQQ LMQER 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.610 177.584 0.043 0.000 1.274 2 A CA 0.000 52.065 52.037 0.047 0.000 0.836 2 A CB 0.000 19.023 19.000 0.038 0.000 0.831 3 T N 1.558 116.135 114.554 0.039 0.000 2.870 3 T HA -0.037 4.316 4.350 0.005 0.000 0.311 3 T C 0.535 175.261 174.700 0.043 0.000 1.052 3 T CA 1.047 63.168 62.100 0.035 0.000 1.131 3 T CB -0.167 68.720 68.868 0.032 0.000 1.082 3 T HN 0.663 nan 8.240 nan 0.000 0.511 4 N N 1.662 120.385 118.700 0.038 0.000 2.047 4 N HA -0.111 4.632 4.740 0.005 0.000 0.292 4 N C 0.620 176.170 175.510 0.067 0.000 1.356 4 N CA 0.413 53.488 53.050 0.042 0.000 0.836 4 N CB -0.128 38.382 38.487 0.037 0.000 1.113 4 N HN 0.580 nan 8.380 nan 0.000 0.495 5 L N 1.984 123.252 121.223 0.075 0.000 2.592 5 L HA 0.139 4.482 4.340 0.005 0.000 0.227 5 L C 1.349 178.316 176.870 0.161 0.000 1.127 5 L CA -0.164 54.761 54.840 0.142 0.000 0.884 5 L CB -0.181 41.975 42.059 0.161 0.000 1.065 5 L HN 0.520 nan 8.230 nan 0.000 0.457 6 R N 0.932 121.472 120.500 0.066 0.000 2.590 6 R HA 0.419 4.762 4.340 0.005 0.000 0.274 6 R C 0.070 176.457 176.300 0.145 0.000 1.061 6 R CA 0.889 57.015 56.100 0.043 0.000 1.081 6 R CB 0.576 30.874 30.300 -0.004 0.000 0.984 6 R HN 0.160 nan 8.270 nan 0.000 0.448 7 G N 1.137 110.067 108.800 0.217 0.000 2.352 7 G HA2 0.085 4.048 3.960 0.005 0.000 0.283 7 G HA3 0.085 4.048 3.960 0.005 0.000 0.283 7 G C -1.818 173.262 174.900 0.300 0.000 1.308 7 G CA -0.685 44.548 45.100 0.222 0.000 0.892 7 G HN 0.486 nan 8.290 nan 0.000 0.504 8 V N 1.335 121.385 119.914 0.227 0.000 2.334 8 V HA 0.665 4.788 4.120 0.005 0.000 0.281 8 V C 0.199 176.419 176.094 0.210 0.000 1.016 8 V CA -0.055 62.377 62.300 0.219 0.000 0.832 8 V CB 0.901 32.754 31.823 0.050 0.000 0.999 8 V HN 0.610 nan 8.190 nan 0.000 0.439 9 M N 4.087 123.839 119.600 0.253 0.000 2.259 9 M HA 0.672 5.155 4.480 0.005 0.000 0.304 9 M C 0.005 176.347 176.300 0.070 0.000 1.019 9 M CA -0.467 54.907 55.300 0.123 0.000 0.922 9 M CB 2.202 34.804 32.600 0.003 0.000 1.600 9 M HN 0.616 nan 8.290 nan 0.000 0.433 10 A N 2.349 125.222 122.820 0.087 0.000 2.388 10 A HA 0.705 5.028 4.320 0.005 0.000 0.257 10 A C 0.192 177.706 177.584 -0.117 0.000 1.095 10 A CA -0.506 51.502 52.037 -0.048 0.000 0.791 10 A CB 0.301 19.337 19.000 0.060 0.000 1.029 10 A HN 0.901 nan 8.150 nan 0.000 0.489 11 A N 2.556 125.233 122.820 -0.238 0.000 2.376 11 A HA 0.491 4.814 4.320 0.005 0.000 0.298 11 A C -0.027 177.494 177.584 -0.105 0.000 1.271 11 A CA -0.327 51.632 52.037 -0.130 0.000 0.926 11 A CB -0.404 18.466 19.000 -0.216 0.000 1.141 11 A HN 1.065 nan 8.150 nan 0.000 0.539 12 L N 3.325 124.510 121.223 -0.063 0.000 2.426 12 L HA 0.387 4.730 4.340 0.005 0.000 0.271 12 L C -0.062 176.715 176.870 -0.156 0.000 1.169 12 L CA 0.260 55.052 54.840 -0.081 0.000 0.836 12 L CB 0.479 42.509 42.059 -0.048 0.000 1.112 12 L HN 0.631 nan 8.230 nan 0.000 0.465 13 L N 3.371 124.494 121.223 -0.167 0.000 2.421 13 L HA 0.412 4.755 4.340 0.005 0.000 0.263 13 L C 0.236 176.945 176.870 -0.268 0.000 1.122 13 L CA -0.358 54.333 54.840 -0.249 0.000 0.804 13 L CB 1.020 42.958 42.059 -0.202 0.000 1.150 13 L HN 0.563 nan 8.230 nan 0.000 0.457 14 T N 2.221 116.546 114.554 -0.382 0.000 2.821 14 T HA 0.351 4.704 4.350 0.005 0.000 0.307 14 T C -2.480 171.725 174.700 -0.825 0.000 1.034 14 T CA -1.208 60.577 62.100 -0.526 0.000 0.953 14 T CB 1.252 69.786 68.868 -0.557 0.000 0.968 14 T HN 0.228 nan 8.240 nan 0.000 0.462 15 P HA 0.429 nan 4.420 nan 0.000 0.276 15 P C -0.885 176.074 177.300 -0.568 0.000 1.230 15 P CA -0.358 62.456 63.100 -0.475 0.000 0.776 15 P CB 0.440 32.000 31.700 -0.233 0.000 0.888 16 F N 0.832 120.758 119.950 -0.039 0.000 2.598 16 F HA 0.382 4.911 4.527 0.004 0.000 0.327 16 F C 0.888 176.671 175.800 -0.028 0.000 1.057 16 F CA -0.649 57.334 58.000 -0.027 0.000 0.957 16 F CB 0.737 39.726 39.000 -0.018 0.000 1.278 16 F HN 0.268 nan 8.300 nan 0.000 0.484 17 D N -0.509 120.010 120.400 0.198 0.000 2.511 17 D HA 0.129 4.772 4.640 0.005 0.000 0.276 17 D C 0.661 177.006 176.300 0.075 0.000 1.220 17 D CA -0.339 53.717 54.000 0.093 0.000 1.077 17 D CB 0.361 41.200 40.800 0.065 0.000 1.126 17 D HN 0.305 nan 8.370 nan 0.000 0.583 18 Q N -1.245 118.578 119.800 0.038 0.000 2.364 18 Q HA -0.102 4.241 4.340 0.005 0.000 0.209 18 Q C 0.869 176.878 176.000 0.016 0.000 0.977 18 Q CA 1.193 57.009 55.803 0.021 0.000 0.885 18 Q CB -0.102 28.643 28.738 0.011 0.000 0.941 18 Q HN 0.502 nan 8.270 nan 0.000 0.464 19 Q N -0.363 119.448 119.800 0.017 0.000 2.204 19 Q HA 0.113 4.457 4.340 0.005 0.000 0.209 19 Q C -0.231 175.757 176.000 -0.020 0.000 0.861 19 Q CA -0.039 55.764 55.803 0.001 0.000 0.971 19 Q CB 0.685 29.425 28.738 0.004 0.000 1.095 19 Q HN 0.156 nan 8.270 nan 0.000 0.486 20 Q N -2.489 117.300 119.800 -0.019 0.000 2.424 20 Q HA -0.222 4.121 4.340 0.005 0.000 0.234 20 Q C -0.291 175.631 176.000 -0.129 0.000 0.748 20 Q CA 0.938 56.663 55.803 -0.130 0.000 1.286 20 Q CB -2.100 26.513 28.738 -0.208 0.000 1.494 20 Q HN 0.431 nan 8.270 nan 0.000 0.683 21 A N 0.749 123.592 122.820 0.039 0.000 2.286 21 A HA 0.569 4.892 4.320 0.005 0.000 0.286 21 A C 0.255 178.015 177.584 0.292 0.000 1.097 21 A CA -0.452 51.650 52.037 0.107 0.000 0.821 21 A CB 0.511 19.550 19.000 0.065 0.000 1.076 21 A HN 0.264 nan 8.150 nan 0.000 0.490 22 L N 0.959 122.357 121.223 0.292 0.000 2.578 22 L HA 0.088 4.431 4.340 0.005 0.000 0.279 22 L C -0.077 176.851 176.870 0.097 0.000 1.227 22 L CA 0.564 55.535 54.840 0.219 0.000 0.900 22 L CB 0.119 42.243 42.059 0.108 0.000 1.144 22 L HN 0.655 nan 8.230 nan 0.000 0.496 23 D N 4.203 124.619 120.400 0.027 0.000 2.485 23 D HA 0.148 4.791 4.640 0.005 0.000 0.221 23 D C 0.766 177.046 176.300 -0.032 0.000 1.112 23 D CA -0.202 53.798 54.000 0.001 0.000 0.911 23 D CB 0.672 41.467 40.800 -0.009 0.000 1.019 23 D HN 0.625 nan 8.370 nan 0.000 0.516 24 K N 1.961 122.351 120.400 -0.018 0.000 2.032 24 K HA -0.145 4.178 4.320 0.005 0.000 0.209 24 K C 1.880 178.462 176.600 -0.031 0.000 1.048 24 K CA 1.424 57.694 56.287 -0.028 0.000 0.927 24 K CB 0.009 32.498 32.500 -0.019 0.000 0.712 24 K HN 0.416 nan 8.250 nan 0.000 0.441 25 A N 1.050 123.857 122.820 -0.022 0.000 1.940 25 A HA -0.160 4.163 4.320 0.005 0.000 0.219 25 A C 2.202 179.769 177.584 -0.027 0.000 1.176 25 A CA 1.875 53.900 52.037 -0.020 0.000 0.631 25 A CB -0.477 18.516 19.000 -0.011 0.000 0.814 25 A HN 0.179 nan 8.150 nan 0.000 0.446 26 S N -0.850 114.828 115.700 -0.037 0.000 2.428 26 S HA -0.051 4.422 4.470 0.005 0.000 0.230 26 S C 1.782 176.343 174.600 -0.065 0.000 1.014 26 S CA 1.054 59.223 58.200 -0.051 0.000 0.957 26 S CB -0.288 62.876 63.200 -0.060 0.000 0.784 26 S HN 0.500 nan 8.310 nan 0.000 0.499 27 L N 2.275 123.453 121.223 -0.073 0.000 2.017 27 L HA -0.019 4.324 4.340 0.005 0.000 0.208 27 L C 2.165 179.010 176.870 -0.043 0.000 1.073 27 L CA 1.735 56.529 54.840 -0.076 0.000 0.745 27 L CB -0.409 41.599 42.059 -0.086 0.000 0.894 27 L HN 0.112 nan 8.230 nan 0.000 0.432 28 R N -0.904 119.577 120.500 -0.033 0.000 2.081 28 R HA -0.105 4.238 4.340 0.005 0.000 0.235 28 R C 2.409 178.710 176.300 0.001 0.000 1.131 28 R CA 1.463 57.553 56.100 -0.017 0.000 0.960 28 R CB -0.405 29.884 30.300 -0.018 0.000 0.856 28 R HN 0.357 nan 8.270 nan 0.000 0.436 29 R N 0.463 120.961 120.500 -0.003 0.000 2.105 29 R HA -0.141 4.202 4.340 0.005 0.000 0.239 29 R C 2.261 178.591 176.300 0.050 0.000 1.135 29 R CA 1.150 57.259 56.100 0.015 0.000 0.967 29 R CB -0.351 29.938 30.300 -0.017 0.000 0.861 29 R HN 0.120 nan 8.270 nan 0.000 0.442 30 L N 0.446 121.681 121.223 0.021 0.000 2.109 30 L HA -0.095 4.248 4.340 0.005 0.000 0.207 30 L C 1.973 178.914 176.870 0.118 0.000 1.086 30 L CA 1.371 56.251 54.840 0.067 0.000 0.760 30 L CB -0.138 41.918 42.059 -0.004 0.000 0.910 30 L HN -0.115 nan 8.230 nan 0.000 0.437 31 V N -0.420 119.529 119.914 0.058 0.000 2.295 31 V HA -0.270 3.853 4.120 0.005 0.000 0.246 31 V C 2.651 178.787 176.094 0.069 0.000 1.049 31 V CA 1.681 64.010 62.300 0.049 0.000 1.024 31 V CB -0.682 31.147 31.823 0.010 0.000 0.648 31 V HN 0.499 nan 8.190 nan 0.000 0.447 32 Q N -1.090 118.755 119.800 0.076 0.000 2.119 32 Q HA -0.164 4.180 4.340 0.005 0.000 0.201 32 Q C 2.068 178.143 176.000 0.125 0.000 0.972 32 Q CA 1.603 57.451 55.803 0.076 0.000 0.847 32 Q CB -0.571 28.206 28.738 0.064 0.000 0.903 32 Q HN 0.662 nan 8.270 nan 0.000 0.433 33 F N 2.320 122.279 119.950 0.014 0.000 2.102 33 F HA -0.171 4.359 4.527 0.004 0.000 0.298 33 F C 1.871 177.703 175.800 0.054 0.000 1.105 33 F CA 1.224 59.244 58.000 0.033 0.000 1.239 33 F CB -0.274 38.748 39.000 0.036 0.000 0.991 33 F HN 0.096 nan 8.300 nan 0.000 0.474 34 N N 0.834 119.597 118.700 0.105 0.000 2.069 34 N HA -0.204 4.540 4.740 0.005 0.000 0.191 34 N C 2.113 177.606 175.510 -0.029 0.000 1.031 34 N CA 2.011 55.068 53.050 0.012 0.000 0.852 34 N CB -0.403 38.133 38.487 0.081 0.000 1.018 34 N HN 0.360 nan 8.380 nan 0.000 0.423 35 I N 1.768 122.335 120.570 -0.005 0.000 2.179 35 I HA -0.288 3.885 4.170 0.005 0.000 0.242 35 I C 2.378 178.470 176.117 -0.041 0.000 1.088 35 I CA 1.171 62.463 61.300 -0.013 0.000 1.357 35 I CB -0.295 37.703 38.000 -0.004 0.000 1.051 35 I HN 0.153 nan 8.210 nan 0.000 0.409 36 Q N 0.399 120.160 119.800 -0.064 0.000 2.135 36 Q HA -0.285 4.058 4.340 0.005 0.000 0.204 36 Q C 2.044 177.960 176.000 -0.141 0.000 0.981 36 Q CA 1.779 57.526 55.803 -0.092 0.000 0.856 36 Q CB -0.247 28.439 28.738 -0.087 0.000 0.902 36 Q HN 0.665 nan 8.270 nan 0.000 0.425 37 Q N -0.688 118.993 119.800 -0.199 0.000 2.444 37 Q HA 0.083 4.426 4.340 0.005 0.000 0.206 37 Q C 0.740 176.726 176.000 -0.024 0.000 0.948 37 Q CA 0.674 56.386 55.803 -0.152 0.000 0.946 37 Q CB 0.421 29.044 28.738 -0.193 0.000 1.027 37 Q HN 0.304 nan 8.270 nan 0.000 0.513 38 G N 1.144 109.928 108.800 -0.026 0.000 2.132 38 G HA2 -0.267 3.696 3.960 0.005 0.000 0.234 38 G HA3 -0.267 3.696 3.960 0.005 0.000 0.234 38 G C -0.075 174.844 174.900 0.031 0.000 0.989 38 G CA 0.034 45.139 45.100 0.008 0.000 0.676 38 G HN 0.421 nan 8.290 nan 0.000 0.522 39 I N 0.977 121.566 120.570 0.032 0.000 2.892 39 I HA 0.264 4.437 4.170 0.005 0.000 0.287 39 I C 1.217 177.365 176.117 0.051 0.000 1.205 39 I CA -0.044 61.287 61.300 0.051 0.000 1.409 39 I CB 0.636 38.673 38.000 0.062 0.000 1.367 39 I HN 0.130 nan 8.210 nan 0.000 0.597 40 D N 4.309 124.750 120.400 0.069 0.000 2.289 40 D HA 0.191 4.834 4.640 0.005 0.000 0.207 40 D C 0.538 176.878 176.300 0.067 0.000 0.966 40 D CA 0.970 55.012 54.000 0.071 0.000 0.868 40 D CB 0.266 41.124 40.800 0.097 0.000 0.943 40 D HN 0.662 nan 8.370 nan 0.000 0.514 41 G N -0.634 108.207 108.800 0.070 0.000 2.441 41 G HA2 0.495 4.458 3.960 0.005 0.000 0.294 41 G HA3 0.495 4.458 3.960 0.005 0.000 0.294 41 G C -1.977 172.958 174.900 0.058 0.000 1.393 41 G CA -0.820 44.315 45.100 0.058 0.000 0.796 41 G HN 0.022 nan 8.290 nan 0.000 0.494 42 L N 0.005 121.262 121.223 0.056 0.000 2.381 42 L HA 0.526 4.870 4.340 0.005 0.000 0.268 42 L C -1.405 175.531 176.870 0.109 0.000 0.997 42 L CA -1.000 53.879 54.840 0.065 0.000 0.818 42 L CB 2.607 44.695 42.059 0.049 0.000 1.310 42 L HN 0.640 nan 8.230 nan 0.000 0.416 43 Y N 3.082 123.339 120.300 -0.071 0.000 2.369 43 Y HA 0.588 5.142 4.550 0.007 0.000 0.337 43 Y C -0.802 175.060 175.900 -0.063 0.000 0.961 43 Y CA -0.613 57.430 58.100 -0.096 0.000 1.186 43 Y CB 1.244 39.564 38.460 -0.234 0.000 1.139 43 Y HN 0.212 nan 8.280 nan 0.000 0.494 44 V N 5.388 125.172 119.914 -0.216 0.000 2.459 44 V HA 0.597 4.720 4.120 0.005 0.000 0.295 44 V C 0.621 176.573 176.094 -0.237 0.000 1.029 44 V CA -0.211 62.006 62.300 -0.138 0.000 0.874 44 V CB 1.184 33.033 31.823 0.042 0.000 0.985 44 V HN 1.023 nan 8.190 nan 0.000 0.438 45 G N 3.229 111.926 108.800 -0.171 0.000 2.136 45 G HA2 -0.126 3.837 3.960 0.005 0.000 0.242 45 G HA3 -0.126 3.837 3.960 0.005 0.000 0.242 45 G C 0.458 175.308 174.900 -0.083 0.000 0.989 45 G CA 0.137 45.151 45.100 -0.144 0.000 0.682 45 G HN 1.317 nan 8.290 nan 0.000 0.522 46 G N -0.507 108.204 108.800 -0.149 0.000 2.543 46 G HA2 0.571 4.534 3.960 0.005 0.000 0.267 46 G HA3 0.571 4.534 3.960 0.005 0.000 0.267 46 G C 1.329 176.123 174.900 -0.177 0.000 1.406 46 G CA 0.941 45.933 45.100 -0.180 0.000 1.048 46 G HN 0.651 nan 8.290 nan 0.000 0.548 47 S N -0.668 115.038 115.700 0.010 0.000 2.365 47 S HA -0.168 4.305 4.470 0.005 0.000 0.225 47 S C 2.455 176.968 174.600 -0.146 0.000 1.039 47 S CA 2.041 60.321 58.200 0.133 0.000 1.033 47 S CB -0.534 62.866 63.200 0.333 0.000 0.887 47 S HN 0.589 nan 8.310 nan 0.000 0.447 48 T N 1.286 115.659 114.554 -0.302 0.000 2.915 48 T HA -0.004 4.349 4.350 0.005 0.000 0.269 48 T C 1.776 176.028 174.700 -0.747 0.000 1.071 48 T CA 1.183 62.764 62.100 -0.865 0.000 1.132 48 T CB -0.477 68.149 68.868 -0.403 0.000 0.878 48 T HN 0.558 nan 8.240 nan 0.000 0.479 49 G N 0.481 109.043 108.800 -0.396 0.000 3.026 49 G HA2 0.111 4.074 3.960 0.005 0.000 0.208 49 G HA3 0.111 4.074 3.960 0.005 0.000 0.208 49 G C 0.197 174.968 174.900 -0.215 0.000 1.169 49 G CA -0.148 44.772 45.100 -0.299 0.000 0.788 49 G HN 0.577 nan 8.290 nan 0.000 0.533 50 E N -1.647 118.424 120.200 -0.215 0.000 2.476 50 E HA -0.296 4.057 4.350 0.005 0.000 0.251 50 E C 1.712 178.326 176.600 0.024 0.000 1.130 50 E CA 0.072 56.497 56.400 0.041 0.000 0.736 50 E CB -1.372 28.473 29.700 0.243 0.000 1.298 50 E HN 0.517 nan 8.360 nan 0.000 0.400 51 A N -0.270 122.431 122.820 -0.199 0.000 1.978 51 A HA -0.132 4.191 4.320 0.005 0.000 0.220 51 A C 1.430 178.856 177.584 -0.264 0.000 1.170 51 A CA 1.393 53.246 52.037 -0.307 0.000 0.636 51 A CB -0.330 18.338 19.000 -0.553 0.000 0.810 51 A HN 0.310 nan 8.150 nan 0.000 0.448 52 F N -0.602 119.464 119.950 0.193 0.000 2.811 52 F HA 0.106 4.636 4.527 0.006 0.000 0.301 52 F C 1.511 177.404 175.800 0.154 0.000 1.151 52 F CA 0.610 58.730 58.000 0.199 0.000 1.412 52 F CB -0.003 39.131 39.000 0.224 0.000 1.113 52 F HN 0.135 nan 8.300 nan 0.000 0.579 53 V N -2.859 117.196 119.914 0.235 0.000 3.085 53 V HA 0.360 4.484 4.120 0.005 0.000 0.345 53 V C -0.043 176.109 176.094 0.096 0.000 1.397 53 V CA -0.280 62.117 62.300 0.161 0.000 1.165 53 V CB -0.751 31.168 31.823 0.160 0.000 1.153 53 V HN 0.131 nan 8.190 nan 0.000 0.495 54 Q N 1.113 120.972 119.800 0.098 0.000 2.387 54 Q HA 0.654 4.997 4.340 0.005 0.000 0.273 54 Q C 0.027 176.064 176.000 0.063 0.000 1.089 54 Q CA -0.343 55.504 55.803 0.073 0.000 0.824 54 Q CB 2.553 31.338 28.738 0.079 0.000 1.367 54 Q HN 0.628 nan 8.270 nan 0.000 0.443 55 S N 0.368 116.096 115.700 0.047 0.000 2.655 55 S HA 0.274 4.747 4.470 0.005 0.000 0.265 55 S C 1.136 175.756 174.600 0.034 0.000 1.240 55 S CA -0.612 57.612 58.200 0.040 0.000 0.986 55 S CB 0.409 63.626 63.200 0.029 0.000 0.985 55 S HN 0.668 nan 8.310 nan 0.000 0.562 56 L N 1.187 122.426 121.223 0.027 0.000 2.046 56 L HA -0.129 4.214 4.340 0.005 0.000 0.208 56 L C 3.095 179.975 176.870 0.017 0.000 1.077 56 L CA 1.680 56.529 54.840 0.014 0.000 0.747 56 L CB -1.084 40.979 42.059 0.006 0.000 0.896 56 L HN 0.970 nan 8.230 nan 0.000 0.432 57 S N -0.610 115.103 115.700 0.022 0.000 2.382 57 S HA -0.213 4.260 4.470 0.005 0.000 0.228 57 S C 1.708 176.328 174.600 0.032 0.000 1.027 57 S CA 1.199 59.416 58.200 0.029 0.000 0.991 57 S CB -0.379 62.836 63.200 0.025 0.000 0.823 57 S HN 0.467 nan 8.310 nan 0.000 0.469 58 E N 1.234 121.454 120.200 0.033 0.000 2.072 58 E HA -0.059 4.294 4.350 0.005 0.000 0.191 58 E C 2.498 179.117 176.600 0.033 0.000 0.985 58 E CA 0.897 57.323 56.400 0.043 0.000 0.801 58 E CB -0.114 29.623 29.700 0.062 0.000 0.750 58 E HN 0.535 nan 8.360 nan 0.000 0.452 59 R N 0.773 121.285 120.500 0.019 0.000 2.081 59 R HA -0.128 4.215 4.340 0.005 0.000 0.235 59 R C 2.185 178.486 176.300 0.001 0.000 1.131 59 R CA 1.255 57.350 56.100 -0.008 0.000 0.960 59 R CB -0.108 30.172 30.300 -0.033 0.000 0.856 59 R HN 0.211 nan 8.270 nan 0.000 0.436 60 E N 0.541 120.762 120.200 0.035 0.000 2.110 60 E HA -0.263 4.090 4.350 0.005 0.000 0.193 60 E C 2.062 178.707 176.600 0.075 0.000 0.988 60 E CA 1.055 57.526 56.400 0.117 0.000 0.804 60 E CB -0.020 29.771 29.700 0.152 0.000 0.745 60 E HN 0.343 nan 8.360 nan 0.000 0.458 61 Q N 0.799 120.613 119.800 0.024 0.000 2.096 61 Q HA -0.180 4.163 4.340 0.005 0.000 0.204 61 Q C 2.203 178.173 176.000 -0.050 0.000 0.982 61 Q CA 1.505 57.294 55.803 -0.024 0.000 0.850 61 Q CB 0.097 28.834 28.738 -0.002 0.000 0.901 61 Q HN 0.134 nan 8.270 nan 0.000 0.422 62 V N 0.991 120.891 119.914 -0.023 0.000 2.307 62 V HA -0.274 3.849 4.120 0.005 0.000 0.245 62 V C 2.355 178.449 176.094 0.001 0.000 1.045 62 V CA 1.571 63.854 62.300 -0.029 0.000 1.024 62 V CB -0.512 31.289 31.823 -0.037 0.000 0.651 62 V HN 0.409 nan 8.190 nan 0.000 0.449 63 L N -0.189 121.050 121.223 0.026 0.000 2.042 63 L HA -0.245 4.098 4.340 0.005 0.000 0.210 63 L C 2.585 179.546 176.870 0.152 0.000 1.076 63 L CA 2.152 57.089 54.840 0.160 0.000 0.749 63 L CB -0.608 41.495 42.059 0.074 0.000 0.893 63 L HN 0.437 nan 8.230 nan 0.000 0.432 64 E N 0.722 120.755 120.200 -0.278 0.000 2.077 64 E HA -0.221 4.132 4.350 0.005 0.000 0.193 64 E C 2.309 178.740 176.600 -0.282 0.000 0.989 64 E CA 1.172 57.154 56.400 -0.697 0.000 0.800 64 E CB -0.003 29.153 29.700 -0.906 0.000 0.746 64 E HN 0.455 nan 8.360 nan 0.000 0.452 65 I N 0.305 120.779 120.570 -0.160 0.000 2.315 65 I HA -0.230 3.943 4.170 0.005 0.000 0.248 65 I C 2.288 178.366 176.117 -0.066 0.000 1.117 65 I CA 0.518 61.759 61.300 -0.098 0.000 1.404 65 I CB -0.033 37.924 38.000 -0.071 0.000 1.071 65 I HN 0.063 nan 8.210 nan 0.000 0.419 66 V N 1.055 120.956 119.914 -0.021 0.000 2.343 66 V HA -0.295 3.828 4.120 0.005 0.000 0.247 66 V C 2.720 178.756 176.094 -0.097 0.000 1.051 66 V CA 1.972 64.263 62.300 -0.016 0.000 1.036 66 V CB -1.056 30.811 31.823 0.074 0.000 0.654 66 V HN 0.492 nan 8.190 nan 0.000 0.451 67 A N -0.222 122.521 122.820 -0.128 0.000 1.902 67 A HA -0.253 4.070 4.320 0.005 0.000 0.217 67 A C 2.161 179.658 177.584 -0.144 0.000 1.181 67 A CA 1.898 53.788 52.037 -0.245 0.000 0.623 67 A CB -0.500 18.393 19.000 -0.177 0.000 0.818 67 A HN 0.625 nan 8.150 nan 0.000 0.443 68 E N -0.354 119.781 120.200 -0.108 0.000 2.085 68 E HA -0.201 4.152 4.350 0.005 0.000 0.194 68 E C 1.898 178.458 176.600 -0.068 0.000 0.994 68 E CA 1.310 57.662 56.400 -0.080 0.000 0.801 68 E CB -0.107 29.548 29.700 -0.075 0.000 0.743 68 E HN 0.555 nan 8.360 nan 0.000 0.453 69 E N -0.521 119.638 120.200 -0.068 0.000 2.216 69 E HA -0.037 4.316 4.350 0.005 0.000 0.192 69 E C 1.354 177.920 176.600 -0.055 0.000 0.988 69 E CA 0.925 57.294 56.400 -0.051 0.000 0.834 69 E CB 0.392 30.069 29.700 -0.039 0.000 0.772 69 E HN 0.240 nan 8.360 nan 0.000 0.479 70 A N 0.507 123.276 122.820 -0.084 0.000 2.427 70 A HA 0.091 4.414 4.320 0.005 0.000 0.225 70 A C 0.960 178.478 177.584 -0.110 0.000 1.257 70 A CA -0.346 51.640 52.037 -0.086 0.000 0.985 70 A CB 0.242 19.191 19.000 -0.084 0.000 1.136 70 A HN -0.018 nan 8.150 nan 0.000 0.538 71 K N 0.504 120.818 120.400 -0.144 0.000 2.511 71 K HA 0.271 4.594 4.320 0.005 0.000 0.280 71 K C 1.236 177.785 176.600 -0.085 0.000 1.008 71 K CA 1.209 57.408 56.287 -0.146 0.000 1.050 71 K CB -0.092 32.322 32.500 -0.144 0.000 0.889 71 K HN 0.913 nan 8.250 nan 0.000 0.484 72 G N 3.664 112.422 108.800 -0.071 0.000 2.253 72 G HA2 -0.318 3.645 3.960 0.005 0.000 0.251 72 G HA3 -0.318 3.645 3.960 0.005 0.000 0.251 72 G C 0.797 175.677 174.900 -0.032 0.000 0.998 72 G CA 0.653 45.728 45.100 -0.042 0.000 0.621 72 G HN 0.706 nan 8.290 nan 0.000 0.524 73 K N -0.166 120.211 120.400 -0.038 0.000 2.214 73 K HA 0.462 4.785 4.320 0.005 0.000 0.201 73 K C 1.291 177.880 176.600 -0.018 0.000 1.049 73 K CA 1.268 57.540 56.287 -0.025 0.000 0.978 73 K CB 0.341 32.825 32.500 -0.027 0.000 0.842 73 K HN 0.727 nan 8.250 nan 0.000 0.474 74 I N -2.119 118.436 120.570 -0.025 0.000 3.191 74 I HA 0.405 4.579 4.170 0.005 0.000 0.313 74 I C -1.135 174.972 176.117 -0.015 0.000 1.193 74 I CA -1.511 59.784 61.300 -0.008 0.000 0.968 74 I CB 1.530 39.530 38.000 0.000 0.000 1.262 74 I HN -0.346 nan 8.210 nan 0.000 0.456 75 K N 2.583 122.991 120.400 0.014 0.000 2.237 75 K HA 0.561 4.885 4.320 0.005 0.000 0.270 75 K C -0.939 175.668 176.600 0.013 0.000 1.015 75 K CA -0.178 56.123 56.287 0.023 0.000 0.949 75 K CB 1.010 33.551 32.500 0.069 0.000 0.976 75 K HN 0.553 nan 8.250 nan 0.000 0.472 76 L N 4.050 125.272 121.223 -0.001 0.000 2.376 76 L HA 0.500 4.843 4.340 0.005 0.000 0.275 76 L C -0.282 176.739 176.870 0.251 0.000 0.987 76 L CA -0.583 54.266 54.840 0.016 0.000 0.828 76 L CB 1.242 43.056 42.059 -0.407 0.000 1.249 76 L HN 0.396 nan 8.230 nan 0.000 0.409 77 I N 2.880 123.618 120.570 0.280 0.000 2.389 77 I HA 0.503 4.676 4.170 0.005 0.000 0.288 77 I C 0.202 176.342 176.117 0.039 0.000 0.999 77 I CA -0.488 60.937 61.300 0.207 0.000 1.129 77 I CB 2.042 40.142 38.000 0.166 0.000 1.288 77 I HN 0.620 nan 8.210 nan 0.000 0.444 78 A N 5.935 128.672 122.820 -0.137 0.000 2.252 78 A HA 0.261 4.584 4.320 0.005 0.000 0.309 78 A C -0.334 176.994 177.584 -0.427 0.000 1.285 78 A CA -0.363 51.351 52.037 -0.538 0.000 0.900 78 A CB 0.024 18.434 19.000 -0.983 0.000 1.157 78 A HN 0.796 nan 8.150 nan 0.000 0.536 79 H N 3.711 122.440 119.070 -0.568 0.000 2.864 79 H HA 0.283 4.842 4.556 0.006 0.000 0.281 79 H C 0.467 175.660 175.328 -0.226 0.000 1.093 79 H CA 0.570 56.376 56.048 -0.403 0.000 1.453 79 H CB 1.212 30.692 29.762 -0.471 0.000 1.462 79 H HN 0.537 nan 8.280 nan 0.000 0.480 80 V N 2.621 122.136 119.914 -0.665 0.000 3.483 80 V HA 0.399 4.522 4.120 0.005 0.000 0.301 80 V C 1.063 176.909 176.094 -0.413 0.000 1.389 80 V CA 0.102 62.135 62.300 -0.445 0.000 1.101 80 V CB 0.045 31.691 31.823 -0.296 0.000 0.971 80 V HN 0.663 nan 8.190 nan 0.000 0.434 81 G N -0.206 108.150 108.800 -0.739 0.000 2.406 81 G HA2 0.443 4.406 3.960 0.005 0.000 0.251 81 G HA3 0.443 4.406 3.960 0.005 0.000 0.251 81 G C -0.402 174.655 174.900 0.262 0.000 1.271 81 G CA 0.250 45.290 45.100 -0.100 0.000 0.859 81 G HN 0.517 nan 8.290 nan 0.000 0.540 82 C N 0.834 120.271 119.300 0.228 0.000 3.154 82 C HA 0.365 4.828 4.460 0.005 0.000 0.312 82 C C 1.728 176.728 174.990 0.017 0.000 1.349 82 C CA -0.551 58.592 59.018 0.209 0.000 1.518 82 C CB 1.533 29.334 27.740 0.103 0.000 1.934 82 C HN 0.557 nan 8.230 nan 0.000 0.462 83 V N 1.261 121.050 119.914 -0.209 0.000 2.343 83 V HA -0.101 4.022 4.120 0.005 0.000 0.247 83 V C 1.407 177.415 176.094 -0.143 0.000 1.051 83 V CA 2.114 64.221 62.300 -0.321 0.000 1.036 83 V CB -0.407 31.210 31.823 -0.344 0.000 0.654 83 V HN 0.899 nan 8.190 nan 0.000 0.451 84 S N -0.343 115.330 115.700 -0.045 0.000 2.549 84 S HA 0.025 4.498 4.470 0.005 0.000 0.279 84 S C 1.351 175.970 174.600 0.032 0.000 1.321 84 S CA 0.213 58.402 58.200 -0.019 0.000 1.054 84 S CB 1.269 64.464 63.200 -0.009 0.000 0.899 84 S HN 0.492 nan 8.310 nan 0.000 0.497 85 T N 5.157 119.722 114.554 0.019 0.000 2.777 85 T HA -0.030 4.323 4.350 0.005 0.000 0.266 85 T C 2.139 176.773 174.700 -0.111 0.000 1.040 85 T CA 1.365 63.436 62.100 -0.049 0.000 1.141 85 T CB -0.593 68.242 68.868 -0.056 0.000 0.868 85 T HN 0.794 nan 8.240 nan 0.000 0.444 86 A N 1.675 124.450 122.820 -0.075 0.000 1.933 86 A HA -0.140 4.183 4.320 0.005 0.000 0.218 86 A C 2.216 179.758 177.584 -0.070 0.000 1.175 86 A CA 1.525 53.518 52.037 -0.073 0.000 0.628 86 A CB -0.495 18.473 19.000 -0.054 0.000 0.814 86 A HN 0.555 nan 8.150 nan 0.000 0.444 87 E N -0.135 120.034 120.200 -0.051 0.000 2.072 87 E HA -0.104 4.249 4.350 0.005 0.000 0.191 87 E C 2.305 178.864 176.600 -0.068 0.000 0.985 87 E CA 1.237 57.612 56.400 -0.042 0.000 0.801 87 E CB -0.149 29.544 29.700 -0.012 0.000 0.750 87 E HN 0.597 nan 8.360 nan 0.000 0.452 88 S N 1.202 116.850 115.700 -0.086 0.000 2.382 88 S HA -0.208 4.265 4.470 0.005 0.000 0.228 88 S C 1.938 176.437 174.600 -0.169 0.000 1.027 88 S CA 1.073 59.189 58.200 -0.140 0.000 0.991 88 S CB -0.193 62.882 63.200 -0.209 0.000 0.823 88 S HN 0.273 nan 8.310 nan 0.000 0.469 89 Q N 0.720 120.422 119.800 -0.164 0.000 2.124 89 Q HA -0.173 4.171 4.340 0.005 0.000 0.202 89 Q C 2.436 178.361 176.000 -0.125 0.000 0.977 89 Q CA 1.224 56.938 55.803 -0.147 0.000 0.850 89 Q CB -0.187 28.472 28.738 -0.131 0.000 0.901 89 Q HN 0.613 nan 8.270 nan 0.000 0.429 90 Q N 0.732 120.468 119.800 -0.107 0.000 2.050 90 Q HA -0.176 4.167 4.340 0.005 0.000 0.202 90 Q C 2.053 177.981 176.000 -0.121 0.000 0.980 90 Q CA 1.093 56.838 55.803 -0.097 0.000 0.840 90 Q CB -0.025 28.671 28.738 -0.070 0.000 0.898 90 Q HN 0.392 nan 8.270 nan 0.000 0.424 91 L N 0.152 121.298 121.223 -0.128 0.000 2.093 91 L HA -0.136 4.207 4.340 0.005 0.000 0.208 91 L C 2.580 179.328 176.870 -0.203 0.000 1.085 91 L CA 0.865 55.611 54.840 -0.158 0.000 0.755 91 L CB -0.602 41.362 42.059 -0.159 0.000 0.904 91 L HN 0.300 nan 8.230 nan 0.000 0.435 92 A N 0.160 122.868 122.820 -0.186 0.000 1.898 92 A HA -0.132 4.191 4.320 0.005 0.000 0.216 92 A C 2.551 180.032 177.584 -0.171 0.000 1.181 92 A CA 1.600 53.529 52.037 -0.179 0.000 0.620 92 A CB -0.590 18.322 19.000 -0.148 0.000 0.819 92 A HN 0.385 nan 8.150 nan 0.000 0.442 93 A N -0.534 122.189 122.820 -0.161 0.000 1.933 93 A HA -0.065 4.258 4.320 0.005 0.000 0.218 93 A C 2.436 179.879 177.584 -0.237 0.000 1.175 93 A CA 2.053 53.995 52.037 -0.158 0.000 0.628 93 A CB -0.811 18.113 19.000 -0.128 0.000 0.814 93 A HN 0.445 nan 8.150 nan 0.000 0.444 94 S N -0.118 115.401 115.700 -0.302 0.000 2.368 94 S HA -0.032 4.441 4.470 0.005 0.000 0.225 94 S C 2.325 176.489 174.600 -0.725 0.000 1.030 94 S CA 1.131 58.990 58.200 -0.569 0.000 0.999 94 S CB -0.486 62.462 63.200 -0.420 0.000 0.844 94 S HN 0.805 nan 8.310 nan 0.000 0.459 95 A N 1.789 124.370 122.820 -0.398 0.000 1.940 95 A HA -0.193 4.130 4.320 0.005 0.000 0.219 95 A C 1.996 179.564 177.584 -0.027 0.000 1.176 95 A CA 2.150 54.036 52.037 -0.252 0.000 0.631 95 A CB -0.540 18.247 19.000 -0.354 0.000 0.814 95 A HN 0.402 nan 8.150 nan 0.000 0.446 96 K N 0.214 120.552 120.400 -0.103 0.000 2.025 96 K HA -0.116 4.207 4.320 0.005 0.000 0.207 96 K C 2.175 178.747 176.600 -0.045 0.000 1.049 96 K CA 1.814 58.078 56.287 -0.037 0.000 0.933 96 K CB -0.403 32.059 32.500 -0.063 0.000 0.714 96 K HN 0.411 nan 8.250 nan 0.000 0.438 97 R N -0.889 119.510 120.500 -0.169 0.000 2.091 97 R HA -0.163 4.180 4.340 0.005 0.000 0.238 97 R C 1.408 177.725 176.300 0.028 0.000 1.136 97 R CA 1.691 57.709 56.100 -0.136 0.000 0.959 97 R CB -0.304 29.827 30.300 -0.281 0.000 0.856 97 R HN 0.292 nan 8.270 nan 0.000 0.437 98 Y N -0.726 119.644 120.300 0.116 0.000 2.546 98 Y HA 0.256 4.806 4.550 -0.001 0.000 0.287 98 Y C 1.530 177.493 175.900 0.106 0.000 1.158 98 Y CA 0.409 58.596 58.100 0.145 0.000 1.307 98 Y CB -0.078 38.543 38.460 0.270 0.000 1.036 98 Y HN 0.396 nan 8.280 nan 0.000 0.532 99 G N -0.932 108.003 108.800 0.225 0.000 2.130 99 G HA2 -0.268 3.695 3.960 0.005 0.000 0.216 99 G HA3 -0.268 3.695 3.960 0.005 0.000 0.216 99 G C -0.063 174.860 174.900 0.038 0.000 0.999 99 G CA -0.547 44.612 45.100 0.098 0.000 0.686 99 G HN 0.136 nan 8.290 nan 0.000 0.515 100 F N 0.809 120.786 119.950 0.045 0.000 2.485 100 F HA 0.315 4.844 4.527 0.002 0.000 0.327 100 F C 1.670 177.481 175.800 0.020 0.000 1.203 100 F CA 0.352 58.369 58.000 0.029 0.000 1.295 100 F CB 0.543 39.552 39.000 0.015 0.000 1.191 100 F HN 0.033 nan 8.300 nan 0.000 0.588 101 D N 0.587 121.080 120.400 0.155 0.000 2.305 101 D HA 0.245 4.888 4.640 0.005 0.000 0.206 101 D C 0.249 176.628 176.300 0.132 0.000 0.974 101 D CA 0.764 54.831 54.000 0.111 0.000 0.871 101 D CB 0.400 41.248 40.800 0.079 0.000 0.947 101 D HN 0.399 nan 8.370 nan 0.000 0.516 102 A N 0.146 123.071 122.820 0.175 0.000 2.601 102 A HA 0.525 4.848 4.320 0.005 0.000 0.291 102 A C -0.977 176.668 177.584 0.102 0.000 1.075 102 A CA -0.689 51.427 52.037 0.132 0.000 0.671 102 A CB 1.203 20.291 19.000 0.147 0.000 1.277 102 A HN -0.043 nan 8.150 nan 0.000 0.417 103 V N -1.849 118.099 119.914 0.057 0.000 3.113 103 V HA 1.011 5.134 4.120 0.005 0.000 0.316 103 V C -0.087 176.040 176.094 0.055 0.000 1.125 103 V CA -0.213 62.078 62.300 -0.015 0.000 1.026 103 V CB 1.526 33.314 31.823 -0.058 0.000 1.080 103 V HN 1.824 nan 8.190 nan 0.000 0.444 104 S N 0.267 115.985 115.700 0.029 0.000 2.550 104 S HA 0.899 5.372 4.470 0.005 0.000 0.270 104 S C -0.968 173.756 174.600 0.206 0.000 1.145 104 S CA 0.079 58.407 58.200 0.214 0.000 0.852 104 S CB 1.689 65.093 63.200 0.340 0.000 1.119 104 S HN 2.341 nan 8.310 nan 0.000 0.465 105 A N 2.295 125.392 122.820 0.462 0.000 2.465 105 A HA 0.666 4.989 4.320 0.005 0.000 0.292 105 A C -0.521 177.510 177.584 0.745 0.000 1.041 105 A CA -0.504 51.798 52.037 0.441 0.000 0.718 105 A CB 1.248 20.324 19.000 0.126 0.000 1.266 105 A HN 1.235 nan 8.150 nan 0.000 0.403 106 V N 2.936 123.404 119.914 0.923 0.000 2.872 106 V HA 0.399 4.522 4.120 0.005 0.000 0.307 106 V C 1.061 177.417 176.094 0.437 0.000 1.072 106 V CA 0.847 63.484 62.300 0.562 0.000 1.148 106 V CB 1.077 33.153 31.823 0.422 0.000 0.954 106 V HN 1.366 nan 8.190 nan 0.000 0.490 107 T N 6.809 121.573 114.554 0.350 0.000 2.908 107 T HA 0.196 4.549 4.350 0.005 0.000 0.301 107 T C -2.376 172.512 174.700 0.313 0.000 1.019 107 T CA -0.948 61.341 62.100 0.316 0.000 1.152 107 T CB 0.513 69.472 68.868 0.150 0.000 0.966 107 T HN 0.723 nan 8.240 nan 0.000 0.540 108 P HA 0.200 nan 4.420 nan 0.000 0.266 108 P C -0.476 177.025 177.300 0.335 0.000 1.195 108 P CA -0.265 62.836 63.100 0.001 0.000 0.768 108 P CB 0.199 31.564 31.700 -0.560 0.000 0.838 109 F N 0.959 121.032 119.950 0.205 0.000 2.746 109 F HA 0.554 5.084 4.527 0.005 0.000 0.378 109 F C 1.457 177.352 175.800 0.159 0.000 1.165 109 F CA -1.293 56.795 58.000 0.146 0.000 1.089 109 F CB -0.187 38.809 39.000 -0.005 0.000 1.439 109 F HN 0.425 nan 8.300 nan 0.000 0.516 110 Y N -1.020 119.386 120.300 0.177 0.000 2.750 110 Y HA -0.381 4.172 4.550 0.006 0.000 0.477 110 Y C -0.530 175.220 175.900 -0.249 0.000 1.138 110 Y CA 1.561 59.595 58.100 -0.110 0.000 2.829 110 Y CB -1.714 36.555 38.460 -0.319 0.000 1.073 110 Y HN 0.545 nan 8.280 nan 0.000 0.590 111 Y N 3.696 123.971 120.300 -0.041 0.000 2.309 111 Y HA 0.430 4.983 4.550 0.005 0.000 0.327 111 Y C -1.919 173.547 175.900 -0.724 0.000 1.172 111 Y CA -2.384 55.463 58.100 -0.421 0.000 1.280 111 Y CB -0.008 38.093 38.460 -0.598 0.000 1.234 111 Y HN -0.028 nan 8.280 nan 0.000 0.512 112 P HA 0.204 nan 4.420 nan 0.000 0.280 112 P C -1.215 175.732 177.300 -0.588 0.000 1.244 112 P CA 0.010 62.919 63.100 -0.318 0.000 0.784 112 P CB 0.507 32.115 31.700 -0.153 0.000 0.913 113 F N -0.150 119.820 119.950 0.033 0.000 2.577 113 F HA 0.427 4.957 4.527 0.006 0.000 0.318 113 F C 0.923 176.724 175.800 0.001 0.000 1.065 113 F CA -0.643 57.291 58.000 -0.109 0.000 0.929 113 F CB 1.250 39.977 39.000 -0.456 0.000 1.237 113 F HN 0.176 nan 8.300 nan 0.000 0.468 114 S N 1.105 116.922 115.700 0.196 0.000 2.614 114 S HA 0.176 4.649 4.470 0.005 0.000 0.265 114 S C 0.793 175.587 174.600 0.323 0.000 1.303 114 S CA -0.413 57.919 58.200 0.219 0.000 1.000 114 S CB 0.434 63.722 63.200 0.146 0.000 0.935 114 S HN 0.601 nan 8.310 nan 0.000 0.551 115 F N 1.139 121.224 119.950 0.226 0.000 2.171 115 F HA -0.042 4.488 4.527 0.006 0.000 0.300 115 F C 2.407 178.331 175.800 0.206 0.000 1.090 115 F CA 2.010 60.168 58.000 0.263 0.000 1.293 115 F CB -0.552 38.545 39.000 0.162 0.000 1.013 115 F HN 0.950 nan 8.300 nan 0.000 0.486 116 E N 0.104 120.321 120.200 0.029 0.000 2.118 116 E HA -0.256 4.097 4.350 0.005 0.000 0.195 116 E C 2.031 178.569 176.600 -0.105 0.000 0.992 116 E CA 1.659 58.006 56.400 -0.089 0.000 0.804 116 E CB -0.199 29.511 29.700 0.017 0.000 0.741 116 E HN 0.607 nan 8.360 nan 0.000 0.458 117 E N -0.515 119.651 120.200 -0.056 0.000 2.077 117 E HA -0.191 4.162 4.350 0.005 0.000 0.193 117 E C 2.196 178.672 176.600 -0.206 0.000 0.989 117 E CA 0.986 57.309 56.400 -0.128 0.000 0.800 117 E CB -0.103 29.535 29.700 -0.103 0.000 0.746 117 E HN 0.418 nan 8.360 nan 0.000 0.452 118 H N -0.244 118.778 119.070 -0.080 0.000 2.353 118 H HA -0.108 4.451 4.556 0.005 0.000 0.300 118 H C 2.366 177.702 175.328 0.015 0.000 1.090 118 H CA 1.235 57.258 56.048 -0.042 0.000 1.327 118 H CB -0.395 29.424 29.762 0.096 0.000 1.383 118 H HN 0.298 nan 8.280 nan 0.000 0.508 119 C N 0.827 120.070 119.300 -0.094 0.000 2.429 119 C HA -0.108 4.355 4.460 0.005 0.000 0.277 119 C C 2.455 177.458 174.990 0.023 0.000 1.262 119 C CA 0.729 59.700 59.018 -0.078 0.000 1.733 119 C CB -0.550 27.010 27.740 -0.299 0.000 2.010 119 C HN 0.535 nan 8.230 nan 0.000 0.483 120 D N -0.724 119.657 120.400 -0.032 0.000 2.178 120 D HA -0.125 4.518 4.640 0.005 0.000 0.201 120 D C 1.762 178.050 176.300 -0.019 0.000 0.980 120 D CA 1.372 55.355 54.000 -0.028 0.000 0.842 120 D CB -0.546 40.223 40.800 -0.052 0.000 0.948 120 D HN 0.677 nan 8.370 nan 0.000 0.472 121 H N -0.651 118.323 119.070 -0.159 0.000 2.293 121 H HA -0.154 4.406 4.556 0.006 0.000 0.300 121 H C 1.723 176.920 175.328 -0.218 0.000 1.082 121 H CA 1.686 57.586 56.048 -0.247 0.000 1.308 121 H CB -0.313 29.224 29.762 -0.375 0.000 1.375 121 H HN 0.108 nan 8.280 nan 0.000 0.495 122 Y N 0.666 120.981 120.300 0.026 0.000 2.165 122 Y HA -0.178 4.375 4.550 0.005 0.000 0.286 122 Y C 2.786 178.645 175.900 -0.067 0.000 1.155 122 Y CA 1.720 59.805 58.100 -0.025 0.000 1.164 122 Y CB -0.246 38.240 38.460 0.043 0.000 0.978 122 Y HN 0.171 nan 8.280 nan 0.000 0.513 123 R N -0.476 120.075 120.500 0.085 0.000 2.081 123 R HA -0.153 4.190 4.340 0.005 0.000 0.235 123 R C 2.494 178.775 176.300 -0.032 0.000 1.131 123 R CA 1.158 57.274 56.100 0.025 0.000 0.960 123 R CB -0.618 29.688 30.300 0.010 0.000 0.856 123 R HN 0.331 nan 8.270 nan 0.000 0.436 124 A N 1.079 123.850 122.820 -0.083 0.000 1.930 124 A HA -0.104 4.219 4.320 0.005 0.000 0.217 124 A C 2.121 179.621 177.584 -0.140 0.000 1.175 124 A CA 1.100 53.068 52.037 -0.114 0.000 0.627 124 A CB -0.368 18.546 19.000 -0.144 0.000 0.815 124 A HN 0.171 nan 8.150 nan 0.000 0.443 125 I N -0.540 119.911 120.570 -0.197 0.000 2.252 125 I HA -0.208 3.965 4.170 0.005 0.000 0.245 125 I C 2.217 178.279 176.117 -0.092 0.000 1.102 125 I CA 1.042 62.229 61.300 -0.188 0.000 1.385 125 I CB -0.288 37.549 38.000 -0.271 0.000 1.064 125 I HN 0.267 nan 8.210 nan 0.000 0.414 126 I N 0.868 121.415 120.570 -0.038 0.000 2.208 126 I HA -0.335 3.838 4.170 0.005 0.000 0.245 126 I C 2.209 178.312 176.117 -0.024 0.000 1.097 126 I CA 1.654 62.950 61.300 -0.006 0.000 1.363 126 I CB -0.356 37.660 38.000 0.027 0.000 1.051 126 I HN 0.270 nan 8.210 nan 0.000 0.413 127 D N 0.310 120.688 120.400 -0.036 0.000 2.097 127 D HA -0.167 4.476 4.640 0.005 0.000 0.195 127 D C 2.218 178.490 176.300 -0.048 0.000 0.989 127 D CA 1.512 55.489 54.000 -0.038 0.000 0.827 127 D CB 0.098 40.873 40.800 -0.042 0.000 0.966 127 D HN 0.100 nan 8.370 nan 0.000 0.456 128 S N -0.642 115.018 115.700 -0.067 0.000 2.453 128 S HA 0.011 4.484 4.470 0.005 0.000 0.231 128 S C 1.894 176.450 174.600 -0.072 0.000 1.005 128 S CA 0.703 58.857 58.200 -0.075 0.000 0.949 128 S CB -0.131 63.011 63.200 -0.098 0.000 0.774 128 S HN 0.439 nan 8.310 nan 0.000 0.510 129 A N 1.122 123.904 122.820 -0.063 0.000 2.209 129 A HA 0.047 4.370 4.320 0.005 0.000 0.212 129 A C 0.858 178.422 177.584 -0.033 0.000 1.158 129 A CA 0.801 52.807 52.037 -0.052 0.000 0.742 129 A CB -0.490 18.488 19.000 -0.036 0.000 0.790 129 A HN 0.398 nan 8.150 nan 0.000 0.472 130 D N -2.780 117.602 120.400 -0.031 0.000 2.697 130 D HA -0.124 4.519 4.640 0.005 0.000 0.235 130 D C 0.980 177.275 176.300 -0.008 0.000 1.167 130 D CA 1.917 55.904 54.000 -0.022 0.000 0.656 130 D CB -1.419 39.364 40.800 -0.029 0.000 1.025 130 D HN 1.275 nan 8.370 nan 0.000 0.419 131 G N -1.532 107.267 108.800 -0.001 0.000 2.259 131 G HA2 -0.251 3.712 3.960 0.005 0.000 0.217 131 G HA3 -0.251 3.712 3.960 0.005 0.000 0.217 131 G C 0.093 175.004 174.900 0.019 0.000 1.001 131 G CA -0.035 45.070 45.100 0.008 0.000 0.627 131 G HN 0.473 nan 8.290 nan 0.000 0.501 132 L N 3.831 125.067 121.223 0.021 0.000 2.367 132 L HA 0.443 4.787 4.340 0.005 0.000 0.275 132 L C -1.304 175.591 176.870 0.041 0.000 1.129 132 L CA -1.680 53.183 54.840 0.039 0.000 0.839 132 L CB 0.293 42.378 42.059 0.043 0.000 1.133 132 L HN 0.038 nan 8.230 nan 0.000 0.453 133 P HA 0.078 nan 4.420 nan 0.000 0.269 133 P C -0.665 176.680 177.300 0.074 0.000 1.215 133 P CA -0.519 62.615 63.100 0.058 0.000 0.780 133 P CB 0.641 32.378 31.700 0.062 0.000 0.898 134 M N 3.127 122.773 119.600 0.076 0.000 2.264 134 M HA 0.313 4.796 4.480 0.005 0.000 0.352 134 M C -1.412 174.962 176.300 0.124 0.000 1.173 134 M CA -0.472 54.893 55.300 0.108 0.000 1.075 134 M CB 1.006 33.678 32.600 0.120 0.000 1.621 134 M HN -0.001 nan 8.290 nan 0.000 0.457 135 V N 6.226 126.249 119.914 0.181 0.000 2.313 135 V HA 0.363 4.486 4.120 0.005 0.000 0.278 135 V C -0.334 175.905 176.094 0.242 0.000 1.017 135 V CA -0.902 61.526 62.300 0.213 0.000 0.823 135 V CB 0.964 32.965 31.823 0.296 0.000 1.010 135 V HN 0.753 nan 8.190 nan 0.000 0.443 136 V N 5.363 125.355 119.914 0.131 0.000 2.740 136 V HA 0.094 4.217 4.120 0.005 0.000 0.303 136 V C -0.325 175.943 176.094 0.291 0.000 1.054 136 V CA 0.004 62.359 62.300 0.092 0.000 1.106 136 V CB 0.746 32.455 31.823 -0.190 0.000 0.957 136 V HN 0.728 nan 8.190 nan 0.000 0.486 137 Y N 5.698 126.153 120.300 0.258 0.000 2.338 137 Y HA 0.363 4.916 4.550 0.005 0.000 0.328 137 Y C -0.027 175.977 175.900 0.173 0.000 0.965 137 Y CA -1.832 56.398 58.100 0.217 0.000 1.208 137 Y CB 1.083 39.737 38.460 0.324 0.000 1.132 137 Y HN 0.746 nan 8.280 nan 0.000 0.469 138 N N 7.283 126.162 118.700 0.300 0.000 2.457 138 N HA 0.356 5.099 4.740 0.005 0.000 0.250 138 N C -1.261 174.247 175.510 -0.004 0.000 0.982 138 N CA -0.149 52.956 53.050 0.092 0.000 0.941 138 N CB 0.592 39.130 38.487 0.083 0.000 1.120 138 N HN 0.815 nan 8.380 nan 0.000 0.505 139 I N 6.527 127.005 120.570 -0.153 0.000 2.867 139 I HA 0.327 4.500 4.170 0.005 0.000 0.282 139 I C -1.944 174.109 176.117 -0.107 0.000 1.437 139 I CA -2.097 59.092 61.300 -0.185 0.000 0.918 139 I CB 1.336 39.082 38.000 -0.423 0.000 1.612 139 I HN 0.441 nan 8.210 nan 0.000 0.592 140 P HA -0.202 nan 4.420 nan 0.000 0.216 140 P C 1.459 178.756 177.300 -0.004 0.000 1.150 140 P CA 1.711 64.805 63.100 -0.009 0.000 0.843 140 P CB 0.168 31.879 31.700 0.018 0.000 0.787 141 A N -0.289 122.552 122.820 0.034 0.000 1.940 141 A HA -0.131 4.192 4.320 0.005 0.000 0.219 141 A C 2.359 179.935 177.584 -0.015 0.000 1.176 141 A CA 1.483 53.544 52.037 0.040 0.000 0.631 141 A CB -1.353 17.724 19.000 0.129 0.000 0.814 141 A HN 0.174 nan 8.150 nan 0.000 0.446 142 L N -0.609 120.577 121.223 -0.061 0.000 2.316 142 L HA -0.022 4.321 4.340 0.005 0.000 0.207 142 L C 2.790 179.526 176.870 -0.223 0.000 1.070 142 L CA 1.170 55.929 54.840 -0.135 0.000 0.820 142 L CB -0.309 41.661 42.059 -0.149 0.000 0.992 142 L HN 0.541 nan 8.230 nan 0.000 0.466 143 S N -0.470 115.112 115.700 -0.196 0.000 2.446 143 S HA 0.053 4.526 4.470 0.005 0.000 0.225 143 S C 1.691 176.276 174.600 -0.024 0.000 1.016 143 S CA 0.630 58.740 58.200 -0.151 0.000 0.943 143 S CB 0.195 63.363 63.200 -0.053 0.000 0.786 143 S HN 0.499 nan 8.310 nan 0.000 0.508 144 G N 0.406 109.188 108.800 -0.030 0.000 2.162 144 G HA2 -0.233 3.731 3.960 0.005 0.000 0.260 144 G HA3 -0.233 3.731 3.960 0.005 0.000 0.260 144 G C 0.023 174.937 174.900 0.023 0.000 0.976 144 G CA 0.208 45.304 45.100 -0.006 0.000 0.655 144 G HN 0.776 nan 8.290 nan 0.000 0.533 145 V N 1.741 121.677 119.914 0.036 0.000 2.364 145 V HA 0.478 4.601 4.120 0.005 0.000 0.272 145 V C 0.552 176.653 176.094 0.012 0.000 1.036 145 V CA -0.063 62.264 62.300 0.045 0.000 0.880 145 V CB 1.462 33.308 31.823 0.038 0.000 0.991 145 V HN 0.489 nan 8.190 nan 0.000 0.460 146 K N 6.231 126.640 120.400 0.014 0.000 2.347 146 K HA 0.664 4.987 4.320 0.005 0.000 0.262 146 K C -1.091 175.502 176.600 -0.012 0.000 1.052 146 K CA -0.563 55.725 56.287 0.002 0.000 0.946 146 K CB 1.139 33.641 32.500 0.003 0.000 1.220 146 K HN 0.463 nan 8.250 nan 0.000 0.450 147 L N 2.716 123.924 121.223 -0.025 0.000 2.357 147 L HA 0.292 4.635 4.340 0.005 0.000 0.273 147 L C 0.857 177.678 176.870 -0.081 0.000 1.080 147 L CA -0.717 54.087 54.840 -0.060 0.000 0.803 147 L CB 1.571 43.607 42.059 -0.039 0.000 1.174 147 L HN 0.771 nan 8.230 nan 0.000 0.443 148 T N -1.127 113.346 114.554 -0.135 0.000 2.816 148 T HA 0.173 4.526 4.350 0.005 0.000 0.282 148 T C 0.904 175.531 174.700 -0.121 0.000 0.993 148 T CA -0.728 61.299 62.100 -0.121 0.000 0.994 148 T CB 1.147 69.931 68.868 -0.140 0.000 1.025 148 T HN 0.479 nan 8.240 nan 0.000 0.529 149 L N 0.578 121.739 121.223 -0.103 0.000 2.042 149 L HA -0.027 4.316 4.340 0.005 0.000 0.210 149 L C 1.889 178.712 176.870 -0.077 0.000 1.076 149 L CA 1.994 56.782 54.840 -0.087 0.000 0.749 149 L CB -1.150 40.844 42.059 -0.108 0.000 0.893 149 L HN 0.698 nan 8.230 nan 0.000 0.432 150 D N -0.751 119.588 120.400 -0.102 0.000 2.178 150 D HA -0.200 4.443 4.640 0.005 0.000 0.201 150 D C 2.221 178.433 176.300 -0.147 0.000 0.980 150 D CA 1.234 55.177 54.000 -0.096 0.000 0.842 150 D CB -0.059 40.683 40.800 -0.097 0.000 0.948 150 D HN 0.558 nan 8.370 nan 0.000 0.472 151 Q N -0.244 119.376 119.800 -0.300 0.000 2.083 151 Q HA -0.008 4.335 4.340 0.005 0.000 0.198 151 Q C 2.398 178.342 176.000 -0.094 0.000 0.969 151 Q CA 0.602 56.066 55.803 -0.564 0.000 0.838 151 Q CB 0.092 28.273 28.738 -0.927 0.000 0.900 151 Q HN 0.333 nan 8.270 nan 0.000 0.436 152 I N 1.125 121.662 120.570 -0.055 0.000 2.226 152 I HA -0.277 3.896 4.170 0.005 0.000 0.245 152 I C 1.762 177.900 176.117 0.035 0.000 1.100 152 I CA 0.703 62.009 61.300 0.010 0.000 1.374 152 I CB -0.289 37.706 38.000 -0.007 0.000 1.057 152 I HN 0.214 nan 8.210 nan 0.000 0.413 153 N N 0.419 119.163 118.700 0.074 0.000 2.104 153 N HA -0.146 4.597 4.740 0.005 0.000 0.190 153 N C 1.871 177.461 175.510 0.134 0.000 1.024 153 N CA 1.785 54.942 53.050 0.178 0.000 0.853 153 N CB -0.611 37.980 38.487 0.174 0.000 1.008 153 N HN 0.295 nan 8.380 nan 0.000 0.424 154 T N 1.831 116.472 114.554 0.145 0.000 2.777 154 T HA 0.021 4.374 4.350 0.005 0.000 0.266 154 T C 2.130 176.928 174.700 0.163 0.000 1.040 154 T CA 0.591 62.811 62.100 0.199 0.000 1.141 154 T CB -0.208 68.877 68.868 0.360 0.000 0.868 154 T HN 0.131 nan 8.240 nan 0.000 0.444 155 L N 1.426 122.758 121.223 0.182 0.000 2.046 155 L HA -0.080 4.263 4.340 0.005 0.000 0.208 155 L C 2.703 179.523 176.870 -0.083 0.000 1.077 155 L CA 1.117 55.967 54.840 0.016 0.000 0.747 155 L CB -0.788 41.245 42.059 -0.044 0.000 0.896 155 L HN 0.260 nan 8.230 nan 0.000 0.432 156 V N -3.844 116.009 119.914 -0.101 0.000 3.141 156 V HA -0.082 4.041 4.120 0.005 0.000 0.265 156 V C 1.990 178.004 176.094 -0.134 0.000 1.126 156 V CA 1.534 63.728 62.300 -0.177 0.000 1.141 156 V CB -1.133 30.490 31.823 -0.333 0.000 0.743 156 V HN 0.583 nan 8.190 nan 0.000 0.492 157 T N -2.105 112.422 114.554 -0.045 0.000 3.086 157 T HA 0.389 4.742 4.350 0.005 0.000 0.250 157 T C 0.531 175.240 174.700 0.015 0.000 1.074 157 T CA -0.280 61.826 62.100 0.010 0.000 0.988 157 T CB -0.464 68.453 68.868 0.082 0.000 0.988 157 T HN 0.412 nan 8.240 nan 0.000 0.530 158 L N 2.139 123.363 121.223 0.002 0.000 2.485 158 L HA 0.275 4.618 4.340 0.005 0.000 0.275 158 L C -2.137 174.738 176.870 0.009 0.000 1.207 158 L CA -1.991 52.855 54.840 0.010 0.000 0.855 158 L CB -0.069 41.994 42.059 0.006 0.000 1.114 158 L HN -0.029 nan 8.230 nan 0.000 0.485 159 P HA 0.036 nan 4.420 nan 0.000 0.264 159 P C 0.682 177.992 177.300 0.016 0.000 1.193 159 P CA 0.817 63.926 63.100 0.015 0.000 0.763 159 P CB 0.771 32.480 31.700 0.015 0.000 0.810 160 G N 1.310 110.119 108.800 0.015 0.000 2.195 160 G HA2 -0.205 3.758 3.960 0.005 0.000 0.246 160 G HA3 -0.205 3.758 3.960 0.005 0.000 0.246 160 G C 0.048 174.963 174.900 0.024 0.000 0.984 160 G CA -0.235 44.878 45.100 0.021 0.000 0.633 160 G HN 0.528 nan 8.290 nan 0.000 0.525 161 V N 1.227 121.148 119.914 0.011 0.000 2.461 161 V HA 0.609 4.732 4.120 0.005 0.000 0.275 161 V C 1.410 177.503 176.094 -0.003 0.000 1.047 161 V CA 0.891 63.191 62.300 0.001 0.000 0.955 161 V CB 1.410 33.208 31.823 -0.041 0.000 0.988 161 V HN 0.650 nan 8.190 nan 0.000 0.471 162 G N 3.037 111.846 108.800 0.017 0.000 3.192 162 G HA2 0.652 4.615 3.960 0.005 0.000 0.239 162 G HA3 0.652 4.615 3.960 0.005 0.000 0.239 162 G C 0.159 175.057 174.900 -0.003 0.000 1.084 162 G CA 0.700 45.807 45.100 0.012 0.000 0.784 162 G HN 1.070 nan 8.290 nan 0.000 0.540 163 A N -0.725 122.096 122.820 0.002 0.000 2.544 163 A HA 0.660 4.983 4.320 0.005 0.000 0.291 163 A C -2.436 175.155 177.584 0.012 0.000 1.055 163 A CA -0.591 51.431 52.037 -0.025 0.000 0.651 163 A CB 1.058 20.087 19.000 0.048 0.000 1.296 163 A HN 0.761 nan 8.150 nan 0.000 0.431 164 L N 0.404 121.623 121.223 -0.008 0.000 2.409 164 L HA 0.685 5.028 4.340 0.005 0.000 0.272 164 L C -0.368 176.595 176.870 0.154 0.000 0.980 164 L CA -0.252 54.619 54.840 0.051 0.000 0.826 164 L CB 1.695 43.741 42.059 -0.021 0.000 1.268 164 L HN 0.712 nan 8.230 nan 0.000 0.407 165 K N 3.647 124.165 120.400 0.197 0.000 2.267 165 K HA 0.337 4.660 4.320 0.005 0.000 0.282 165 K C -0.688 175.993 176.600 0.135 0.000 1.078 165 K CA -0.424 55.940 56.287 0.128 0.000 0.903 165 K CB 0.870 33.222 32.500 -0.246 0.000 1.111 165 K HN 0.684 nan 8.250 nan 0.000 0.475 166 Q N 3.312 123.168 119.800 0.093 0.000 2.569 166 Q HA 0.152 4.495 4.340 0.005 0.000 0.226 166 Q C -1.229 174.781 176.000 0.017 0.000 1.136 166 Q CA -0.163 55.681 55.803 0.070 0.000 0.947 166 Q CB 0.905 29.676 28.738 0.055 0.000 1.218 166 Q HN 0.488 nan 8.270 nan 0.000 0.547 167 T N 2.210 116.757 114.554 -0.012 0.000 3.579 167 T HA 0.381 4.734 4.350 0.005 0.000 0.328 167 T C -0.810 173.787 174.700 -0.171 0.000 1.481 167 T CA -0.145 61.793 62.100 -0.270 0.000 1.144 167 T CB -0.135 68.543 68.868 -0.317 0.000 1.205 167 T HN 0.410 nan 8.240 nan 0.000 0.812 168 S N 0.734 116.473 115.700 0.065 0.000 2.536 168 S HA 0.597 5.070 4.470 0.005 0.000 0.271 168 S C 1.039 175.864 174.600 0.374 0.000 1.134 168 S CA -0.574 57.792 58.200 0.275 0.000 0.897 168 S CB 1.487 64.769 63.200 0.138 0.000 1.094 168 S HN 0.486 nan 8.310 nan 0.000 0.473 169 G N 1.538 110.539 108.800 0.335 0.000 3.088 169 G HA2 0.112 4.076 3.960 0.005 0.000 0.212 169 G HA3 0.112 4.076 3.960 0.005 0.000 0.212 169 G C 0.083 175.051 174.900 0.114 0.000 1.173 169 G CA -0.106 45.100 45.100 0.176 0.000 0.779 169 G HN 0.684 nan 8.290 nan 0.000 0.540 170 D N 1.012 121.482 120.400 0.117 0.000 2.422 170 D HA 0.150 4.793 4.640 0.005 0.000 0.227 170 D C 1.434 177.797 176.300 0.105 0.000 1.190 170 D CA -0.352 53.708 54.000 0.100 0.000 0.905 170 D CB 0.457 41.307 40.800 0.083 0.000 1.034 170 D HN 0.072 nan 8.370 nan 0.000 0.507 171 L N 3.519 124.808 121.223 0.111 0.000 2.554 171 L HA -0.080 4.263 4.340 0.005 0.000 0.226 171 L C 1.614 178.579 176.870 0.158 0.000 1.137 171 L CA 0.123 55.027 54.840 0.106 0.000 0.863 171 L CB -0.319 41.788 42.059 0.080 0.000 0.985 171 L HN 0.443 nan 8.230 nan 0.000 0.451 172 Y N 1.338 121.649 120.300 0.018 0.000 2.184 172 Y HA -0.253 4.301 4.550 0.005 0.000 0.290 172 Y C 2.607 178.516 175.900 0.014 0.000 1.129 172 Y CA 1.582 59.689 58.100 0.012 0.000 1.144 172 Y CB -0.460 38.005 38.460 0.009 0.000 0.995 172 Y HN 0.176 nan 8.280 nan 0.000 0.513 173 Q N -0.559 119.228 119.800 -0.021 0.000 2.135 173 Q HA -0.263 4.080 4.340 0.005 0.000 0.204 173 Q C 2.305 178.283 176.000 -0.037 0.000 0.981 173 Q CA 2.080 57.810 55.803 -0.122 0.000 0.856 173 Q CB -0.212 28.484 28.738 -0.070 0.000 0.902 173 Q HN 0.531 nan 8.270 nan 0.000 0.425 174 M N 0.743 120.357 119.600 0.025 0.000 2.080 174 M HA -0.204 4.279 4.480 0.005 0.000 0.260 174 M C 1.903 178.220 176.300 0.027 0.000 1.068 174 M CA 1.767 57.085 55.300 0.030 0.000 1.109 174 M CB -0.285 32.342 32.600 0.044 0.000 1.342 174 M HN 0.177 nan 8.290 nan 0.000 0.405 175 E N -0.183 120.047 120.200 0.050 0.000 2.077 175 E HA -0.233 4.120 4.350 0.005 0.000 0.193 175 E C 1.914 178.531 176.600 0.028 0.000 0.989 175 E CA 1.648 58.081 56.400 0.055 0.000 0.800 175 E CB -0.242 29.524 29.700 0.110 0.000 0.746 175 E HN 0.733 nan 8.360 nan 0.000 0.452 176 Q N -0.039 119.751 119.800 -0.017 0.000 2.124 176 Q HA -0.104 4.239 4.340 0.005 0.000 0.202 176 Q C 2.435 178.415 176.000 -0.033 0.000 0.977 176 Q CA 1.367 57.128 55.803 -0.070 0.000 0.850 176 Q CB -0.056 28.553 28.738 -0.216 0.000 0.901 176 Q HN 0.354 nan 8.270 nan 0.000 0.429 177 I N 0.237 120.809 120.570 0.003 0.000 2.252 177 I HA -0.251 3.922 4.170 0.005 0.000 0.245 177 I C 2.504 178.689 176.117 0.114 0.000 1.102 177 I CA 0.839 62.195 61.300 0.093 0.000 1.385 177 I CB -0.119 37.923 38.000 0.071 0.000 1.064 177 I HN 0.083 nan 8.210 nan 0.000 0.414 178 R N 1.581 122.111 120.500 0.051 0.000 2.081 178 R HA -0.198 4.145 4.340 0.005 0.000 0.235 178 R C 2.272 178.580 176.300 0.014 0.000 1.131 178 R CA 1.721 57.844 56.100 0.038 0.000 0.960 178 R CB -0.589 29.720 30.300 0.015 0.000 0.856 178 R HN 0.199 nan 8.270 nan 0.000 0.436 179 R N -0.021 120.475 120.500 -0.006 0.000 2.081 179 R HA -0.149 4.194 4.340 0.005 0.000 0.235 179 R C 1.999 178.247 176.300 -0.086 0.000 1.131 179 R CA 1.993 58.074 56.100 -0.031 0.000 0.960 179 R CB -0.330 29.958 30.300 -0.020 0.000 0.856 179 R HN 0.320 nan 8.270 nan 0.000 0.436 180 E N -0.377 119.729 120.200 -0.157 0.000 2.208 180 E HA -0.113 4.240 4.350 0.005 0.000 0.193 180 E C -0.331 175.928 176.600 -0.568 0.000 0.988 180 E CA 1.013 57.185 56.400 -0.380 0.000 0.828 180 E CB 0.289 29.683 29.700 -0.511 0.000 0.763 180 E HN 0.458 nan 8.360 nan 0.000 0.478 181 H N -0.432 118.625 119.070 -0.020 0.000 2.448 181 H HA 0.172 4.732 4.556 0.006 0.000 0.237 181 H C -2.008 173.306 175.328 -0.024 0.000 1.391 181 H CA -1.694 54.341 56.048 -0.021 0.000 1.477 181 H CB 1.272 31.019 29.762 -0.024 0.000 1.520 181 H HN 0.150 nan 8.280 nan 0.000 0.502 182 P HA -0.136 nan 4.420 nan 0.000 0.219 182 P C 0.665 177.978 177.300 0.022 0.000 1.146 182 P CA 1.182 64.296 63.100 0.023 0.000 0.808 182 P CB 0.585 32.288 31.700 0.004 0.000 0.779 183 D N -1.176 119.243 120.400 0.033 0.000 2.369 183 D HA 0.076 4.719 4.640 0.005 0.000 0.211 183 D C 0.744 177.042 176.300 -0.003 0.000 1.077 183 D CA -0.280 53.728 54.000 0.012 0.000 0.842 183 D CB 0.179 40.988 40.800 0.014 0.000 0.947 183 D HN 0.137 nan 8.370 nan 0.000 0.509 184 L N 1.894 123.121 121.223 0.007 0.000 2.455 184 L HA 0.031 4.374 4.340 0.005 0.000 0.272 184 L C -0.195 176.614 176.870 -0.101 0.000 1.174 184 L CA -0.030 54.782 54.840 -0.047 0.000 0.869 184 L CB 1.012 43.037 42.059 -0.056 0.000 1.130 184 L HN -0.298 nan 8.230 nan 0.000 0.474 185 V N 6.836 126.660 119.914 -0.151 0.000 2.479 185 V HA 0.145 4.268 4.120 0.005 0.000 0.281 185 V C -0.021 175.849 176.094 -0.374 0.000 1.031 185 V CA -0.138 61.993 62.300 -0.282 0.000 1.038 185 V CB 0.757 32.396 31.823 -0.306 0.000 0.981 185 V HN 0.596 nan 8.190 nan 0.000 0.478 186 L N 7.772 128.767 121.223 -0.381 0.000 2.415 186 L HA 0.528 4.871 4.340 0.005 0.000 0.268 186 L C -1.095 175.638 176.870 -0.228 0.000 0.984 186 L CA -0.298 54.392 54.840 -0.249 0.000 0.853 186 L CB 1.237 43.227 42.059 -0.116 0.000 1.215 186 L HN 0.504 nan 8.230 nan 0.000 0.419 187 Y N 2.950 123.238 120.300 -0.021 0.000 2.327 187 Y HA 0.359 4.912 4.550 0.005 0.000 0.336 187 Y C 0.753 176.642 175.900 -0.019 0.000 1.035 187 Y CA -0.368 57.722 58.100 -0.018 0.000 1.165 187 Y CB 0.768 39.186 38.460 -0.071 0.000 1.181 187 Y HN 0.667 nan 8.280 nan 0.000 0.494 188 N N 1.360 120.165 118.700 0.175 0.000 2.497 188 N HA 0.183 4.926 4.740 0.005 0.000 0.268 188 N C 0.954 176.536 175.510 0.120 0.000 1.171 188 N CA 0.485 53.614 53.050 0.131 0.000 0.948 188 N CB 0.863 39.422 38.487 0.120 0.000 1.069 188 N HN 0.884 nan 8.380 nan 0.000 0.460 189 G N 1.979 110.789 108.800 0.017 0.000 2.762 189 G HA2 -0.019 3.944 3.960 0.005 0.000 0.209 189 G HA3 -0.019 3.944 3.960 0.005 0.000 0.209 189 G C -0.458 174.341 174.900 -0.168 0.000 1.134 189 G CA 0.098 45.111 45.100 -0.145 0.000 0.781 189 G HN 0.533 nan 8.290 nan 0.000 0.528 190 Y N 2.231 122.581 120.300 0.084 0.000 2.454 190 Y HA 0.280 4.833 4.550 0.006 0.000 0.345 190 Y C 0.742 176.725 175.900 0.139 0.000 0.970 190 Y CA -1.602 56.549 58.100 0.084 0.000 1.204 190 Y CB 1.286 39.794 38.460 0.080 0.000 1.122 190 Y HN 0.016 nan 8.280 nan 0.000 0.514 191 D N 0.924 121.483 120.400 0.264 0.000 2.190 191 D HA -0.217 4.426 4.640 0.005 0.000 0.200 191 D C 1.724 178.246 176.300 0.369 0.000 0.992 191 D CA 1.453 55.612 54.000 0.265 0.000 0.854 191 D CB 0.055 40.952 40.800 0.161 0.000 0.936 191 D HN 0.684 nan 8.370 nan 0.000 0.462 192 E N 1.124 121.490 120.200 0.277 0.000 2.472 192 E HA -0.125 4.228 4.350 0.005 0.000 0.200 192 E C 1.663 178.380 176.600 0.195 0.000 1.046 192 E CA 0.462 56.984 56.400 0.204 0.000 0.871 192 E CB -0.428 29.340 29.700 0.114 0.000 0.806 192 E HN 0.553 nan 8.360 nan 0.000 0.533 193 I N -4.292 116.429 120.570 0.251 0.000 3.966 193 I HA 0.297 4.470 4.170 0.005 0.000 0.324 193 I C 1.316 177.587 176.117 0.256 0.000 1.517 193 I CA -0.759 60.666 61.300 0.207 0.000 1.117 193 I CB -0.279 37.813 38.000 0.153 0.000 1.190 193 I HN -0.247 nan 8.210 nan 0.000 0.466 194 F N 3.118 123.179 119.950 0.186 0.000 2.063 194 F HA -0.316 4.214 4.527 0.005 0.000 0.298 194 F C 2.513 178.394 175.800 0.134 0.000 1.109 194 F CA 2.696 60.808 58.000 0.188 0.000 1.212 194 F CB -0.101 39.085 39.000 0.309 0.000 0.973 194 F HN 0.238 nan 8.300 nan 0.000 0.480 195 A N -0.793 122.170 122.820 0.238 0.000 1.883 195 A HA -0.198 4.125 4.320 0.005 0.000 0.217 195 A C 2.347 179.927 177.584 -0.006 0.000 1.186 195 A CA 2.197 54.279 52.037 0.075 0.000 0.624 195 A CB -1.329 17.745 19.000 0.123 0.000 0.822 195 A HN 0.457 nan 8.150 nan 0.000 0.444 196 S N -0.527 115.195 115.700 0.036 0.000 2.383 196 S HA -0.038 4.435 4.470 0.005 0.000 0.227 196 S C 2.042 176.640 174.600 -0.004 0.000 1.026 196 S CA 1.029 59.242 58.200 0.021 0.000 0.981 196 S CB -0.584 62.643 63.200 0.045 0.000 0.818 196 S HN 0.782 nan 8.310 nan 0.000 0.472 197 G N 1.640 110.432 108.800 -0.013 0.000 2.418 197 G HA2 -0.114 3.849 3.960 0.005 0.000 0.217 197 G HA3 -0.114 3.849 3.960 0.005 0.000 0.217 197 G C 1.321 176.155 174.900 -0.110 0.000 1.158 197 G CA 0.494 45.573 45.100 -0.036 0.000 0.771 197 G HN 0.425 nan 8.290 nan 0.000 0.545 198 L N -0.412 120.676 121.223 -0.226 0.000 2.056 198 L HA -0.002 4.341 4.340 0.005 0.000 0.207 198 L C 2.685 179.490 176.870 -0.109 0.000 1.078 198 L CA 0.477 55.181 54.840 -0.227 0.000 0.749 198 L CB -0.406 41.452 42.059 -0.335 0.000 0.901 198 L HN 0.220 nan 8.230 nan 0.000 0.433 199 L N 0.302 121.480 121.223 -0.075 0.000 2.131 199 L HA -0.121 4.222 4.340 0.005 0.000 0.210 199 L C 2.523 179.381 176.870 -0.020 0.000 1.092 199 L CA 1.857 56.676 54.840 -0.035 0.000 0.759 199 L CB -0.583 41.466 42.059 -0.017 0.000 0.903 199 L HN 0.138 nan 8.230 nan 0.000 0.435 200 A N -1.554 121.257 122.820 -0.015 0.000 2.066 200 A HA 0.330 4.653 4.320 0.005 0.000 0.218 200 A C 1.866 179.452 177.584 0.003 0.000 1.157 200 A CA 1.139 53.181 52.037 0.008 0.000 0.670 200 A CB -0.516 18.500 19.000 0.027 0.000 0.804 200 A HN 0.696 nan 8.150 nan 0.000 0.453 201 G N -2.927 105.861 108.800 -0.021 0.000 2.935 201 G HA2 0.307 4.270 3.960 0.005 0.000 0.213 201 G HA3 0.307 4.270 3.960 0.005 0.000 0.213 201 G C 0.409 175.284 174.900 -0.041 0.000 0.984 201 G CA 0.066 45.153 45.100 -0.021 0.000 0.790 201 G HN 1.220 nan 8.290 nan 0.000 0.538 202 A N 1.067 123.852 122.820 -0.059 0.000 2.466 202 A HA 0.509 4.832 4.320 0.005 0.000 0.238 202 A C 0.933 178.459 177.584 -0.097 0.000 1.074 202 A CA 1.070 53.062 52.037 -0.076 0.000 0.774 202 A CB 0.268 19.218 19.000 -0.083 0.000 1.015 202 A HN 0.710 nan 8.150 nan 0.000 0.498 203 D N -0.431 119.912 120.400 -0.094 0.000 2.501 203 D HA 0.445 5.088 4.640 0.005 0.000 0.224 203 D C 0.322 176.604 176.300 -0.030 0.000 1.202 203 D CA 0.565 54.521 54.000 -0.074 0.000 0.829 203 D CB -0.031 40.727 40.800 -0.071 0.000 1.023 203 D HN 0.962 nan 8.370 nan 0.000 0.499 204 G N -1.720 107.084 108.800 0.007 0.000 2.325 204 G HA2 0.552 4.515 3.960 0.005 0.000 0.295 204 G HA3 0.552 4.515 3.960 0.005 0.000 0.295 204 G C -1.122 173.993 174.900 0.359 0.000 1.274 204 G CA -0.328 44.894 45.100 0.203 0.000 0.857 204 G HN 0.590 nan 8.290 nan 0.000 0.499 205 G N -1.254 107.899 108.800 0.588 0.000 2.673 205 G HA2 0.642 4.605 3.960 0.005 0.000 0.292 205 G HA3 0.642 4.605 3.960 0.005 0.000 0.292 205 G C -1.782 173.308 174.900 0.317 0.000 1.450 205 G CA -0.595 44.847 45.100 0.571 0.000 0.837 205 G HN 0.769 nan 8.290 nan 0.000 0.505 206 I N 0.618 121.132 120.570 -0.093 0.000 2.466 206 I HA 0.713 4.886 4.170 0.005 0.000 0.289 206 I C 0.329 175.949 176.117 -0.829 0.000 1.026 206 I CA -0.547 60.425 61.300 -0.546 0.000 1.078 206 I CB 2.394 39.901 38.000 -0.821 0.000 1.249 206 I HN 0.806 nan 8.210 nan 0.000 0.429 207 G N 2.495 110.398 108.800 -1.495 0.000 2.720 207 G HA2 0.345 4.308 3.960 0.005 0.000 0.295 207 G HA3 0.345 4.308 3.960 0.005 0.000 0.295 207 G C -0.059 174.326 174.900 -0.859 0.000 1.437 207 G CA -0.328 44.037 45.100 -1.225 0.000 0.886 207 G HN 0.483 nan 8.290 nan 0.000 0.509 208 S N -0.158 115.311 115.700 -0.385 0.000 2.383 208 S HA -0.123 4.351 4.470 0.005 0.000 0.227 208 S C 2.602 177.154 174.600 -0.079 0.000 1.026 208 S CA 1.931 60.039 58.200 -0.154 0.000 0.981 208 S CB -0.202 63.026 63.200 0.045 0.000 0.818 208 S HN 1.056 nan 8.310 nan 0.000 0.472 209 T N -0.996 113.535 114.554 -0.039 0.000 3.160 209 T HA 0.031 4.384 4.350 0.005 0.000 0.257 209 T C 1.179 176.000 174.700 0.203 0.000 1.147 209 T CA 0.367 62.529 62.100 0.104 0.000 1.064 209 T CB -0.498 68.474 68.868 0.173 0.000 0.949 209 T HN 0.301 nan 8.240 nan 0.000 0.526 210 Y N 2.214 122.440 120.300 -0.124 0.000 2.509 210 Y HA 0.158 4.711 4.550 0.005 0.000 0.293 210 Y C 2.307 178.187 175.900 -0.033 0.000 1.133 210 Y CA -0.791 57.242 58.100 -0.112 0.000 1.283 210 Y CB -1.002 37.334 38.460 -0.206 0.000 1.001 210 Y HN 0.355 nan 8.280 nan 0.000 0.555 211 N N 0.723 119.511 118.700 0.145 0.000 2.289 211 N HA -0.122 4.621 4.740 0.005 0.000 0.184 211 N C 1.656 177.316 175.510 0.250 0.000 1.016 211 N CA 1.798 54.949 53.050 0.168 0.000 0.872 211 N CB -0.063 38.492 38.487 0.114 0.000 0.973 211 N HN 0.552 nan 8.380 nan 0.000 0.433 212 I N -2.624 118.046 120.570 0.167 0.000 4.181 212 I HA 0.253 4.426 4.170 0.005 0.000 0.331 212 I C 1.056 177.128 176.117 -0.074 0.000 1.312 212 I CA 0.134 61.548 61.300 0.190 0.000 1.146 212 I CB 0.266 38.355 38.000 0.148 0.000 1.074 212 I HN -0.101 nan 8.210 nan 0.000 0.402 213 M N -0.536 118.863 119.600 -0.336 0.000 4.752 213 M HA 0.513 4.996 4.480 0.005 0.000 0.582 213 M C 0.815 176.586 176.300 -0.881 0.000 2.135 213 M CA -0.079 54.539 55.300 -1.137 0.000 0.515 213 M CB -0.072 32.034 32.600 -0.822 0.000 1.472 213 M HN -0.061 nan 8.290 nan 0.000 0.624 214 G N 1.770 110.346 108.800 -0.373 0.000 2.475 214 G HA2 -0.250 3.713 3.960 0.005 0.000 0.220 214 G HA3 -0.250 3.713 3.960 0.005 0.000 0.220 214 G C 0.888 175.668 174.900 -0.200 0.000 1.125 214 G CA 1.566 46.568 45.100 -0.163 0.000 0.755 214 G HN 0.962 nan 8.290 nan 0.000 0.565 215 W N 0.781 122.034 121.300 -0.079 0.000 2.421 215 W HA 0.113 4.776 4.660 0.005 0.000 0.270 215 W C 2.259 178.695 176.519 -0.138 0.000 1.233 215 W CA 0.507 57.794 57.345 -0.097 0.000 1.226 215 W CB -0.244 29.166 29.460 -0.083 0.000 1.121 215 W HN 0.040 nan 8.180 nan 0.000 0.579 216 R N -0.454 119.642 120.500 -0.674 0.000 2.090 216 R HA -0.119 4.224 4.340 0.005 0.000 0.228 216 R C 2.049 178.024 176.300 -0.542 0.000 1.110 216 R CA 1.769 57.529 56.100 -0.566 0.000 0.973 216 R CB -0.912 28.903 30.300 -0.808 0.000 0.869 216 R HN 0.280 nan 8.270 nan 0.000 0.440 217 Y N 1.113 121.098 120.300 -0.525 0.000 2.242 217 Y HA -0.130 4.423 4.550 0.005 0.000 0.291 217 Y C 2.599 178.306 175.900 -0.322 0.000 1.137 217 Y CA 0.898 58.568 58.100 -0.717 0.000 1.181 217 Y CB -0.183 37.416 38.460 -1.436 0.000 0.989 217 Y HN -0.008 nan 8.280 nan 0.000 0.527 218 Q N -0.397 119.353 119.800 -0.084 0.000 2.170 218 Q HA -0.106 4.237 4.340 0.005 0.000 0.203 218 Q C 2.561 178.598 176.000 0.062 0.000 0.976 218 Q CA 1.329 57.152 55.803 0.034 0.000 0.858 218 Q CB -0.743 28.022 28.738 0.046 0.000 0.907 218 Q HN 0.622 nan 8.270 nan 0.000 0.433 219 G N 0.976 109.791 108.800 0.026 0.000 2.408 219 G HA2 -0.183 3.780 3.960 0.005 0.000 0.217 219 G HA3 -0.183 3.780 3.960 0.005 0.000 0.217 219 G C 1.538 176.470 174.900 0.054 0.000 1.150 219 G CA 0.336 45.460 45.100 0.040 0.000 0.776 219 G HN 0.256 nan 8.290 nan 0.000 0.542 220 I N 0.333 120.946 120.570 0.071 0.000 2.252 220 I HA -0.127 4.047 4.170 0.005 0.000 0.245 220 I C 2.746 178.974 176.117 0.183 0.000 1.102 220 I CA 0.311 61.701 61.300 0.150 0.000 1.385 220 I CB -0.147 38.023 38.000 0.283 0.000 1.064 220 I HN 0.014 nan 8.210 nan 0.000 0.414 221 V N 1.134 121.195 119.914 0.246 0.000 2.287 221 V HA -0.349 3.774 4.120 0.005 0.000 0.248 221 V C 2.533 178.683 176.094 0.093 0.000 1.053 221 V CA 2.159 64.560 62.300 0.169 0.000 1.027 221 V CB -0.712 31.226 31.823 0.191 0.000 0.646 221 V HN 0.429 nan 8.190 nan 0.000 0.447 222 K N 0.126 120.577 120.400 0.084 0.000 2.057 222 K HA -0.161 4.162 4.320 0.005 0.000 0.207 222 K C 2.208 178.836 176.600 0.045 0.000 1.049 222 K CA 1.518 57.839 56.287 0.056 0.000 0.931 222 K CB -0.352 32.178 32.500 0.051 0.000 0.714 222 K HN 0.413 nan 8.250 nan 0.000 0.440 223 A N 1.348 124.197 122.820 0.049 0.000 1.877 223 A HA -0.133 4.191 4.320 0.005 0.000 0.216 223 A C 2.122 179.726 177.584 0.033 0.000 1.186 223 A CA 1.367 53.426 52.037 0.038 0.000 0.620 223 A CB -0.646 18.377 19.000 0.038 0.000 0.822 223 A HN 0.334 nan 8.150 nan 0.000 0.443 224 L N -0.800 120.445 121.223 0.038 0.000 2.093 224 L HA -0.170 4.173 4.340 0.005 0.000 0.208 224 L C 2.621 179.502 176.870 0.018 0.000 1.085 224 L CA 1.774 56.628 54.840 0.024 0.000 0.755 224 L CB -0.395 41.673 42.059 0.016 0.000 0.904 224 L HN 0.479 nan 8.230 nan 0.000 0.435 225 K N 0.652 121.066 120.400 0.023 0.000 2.097 225 K HA -0.181 4.142 4.320 0.005 0.000 0.206 225 K C 1.572 178.182 176.600 0.016 0.000 1.049 225 K CA 1.409 57.707 56.287 0.018 0.000 0.933 225 K CB 0.114 32.629 32.500 0.024 0.000 0.717 225 K HN 0.362 nan 8.250 nan 0.000 0.442 226 E N -0.942 119.269 120.200 0.018 0.000 2.489 226 E HA 0.054 4.407 4.350 0.005 0.000 0.193 226 E C 0.445 177.053 176.600 0.013 0.000 1.057 226 E CA 0.335 56.744 56.400 0.015 0.000 0.866 226 E CB 0.496 30.206 29.700 0.017 0.000 0.916 226 E HN 0.564 nan 8.360 nan 0.000 0.500 227 G N 2.887 111.695 108.800 0.013 0.000 2.176 227 G HA2 -0.251 3.712 3.960 0.005 0.000 0.252 227 G HA3 -0.251 3.712 3.960 0.005 0.000 0.252 227 G C -0.188 174.719 174.900 0.012 0.000 1.024 227 G CA 0.397 45.503 45.100 0.011 0.000 0.755 227 G HN 0.270 nan 8.290 nan 0.000 0.507 228 D N 0.526 120.935 120.400 0.015 0.000 2.557 228 D HA 0.362 5.005 4.640 0.005 0.000 0.236 228 D C 1.816 178.125 176.300 0.016 0.000 1.154 228 D CA -0.858 53.151 54.000 0.015 0.000 0.985 228 D CB -0.295 40.515 40.800 0.016 0.000 1.010 228 D HN 0.139 nan 8.370 nan 0.000 0.516 229 I N 1.482 122.061 120.570 0.014 0.000 2.208 229 I HA -0.263 3.910 4.170 0.005 0.000 0.245 229 I C 2.057 178.184 176.117 0.016 0.000 1.097 229 I CA 1.069 62.378 61.300 0.015 0.000 1.363 229 I CB -0.356 37.651 38.000 0.012 0.000 1.051 229 I HN 0.409 nan 8.210 nan 0.000 0.413 230 Q N 0.692 120.499 119.800 0.013 0.000 2.084 230 Q HA -0.167 4.176 4.340 0.005 0.000 0.202 230 Q C 2.110 178.117 176.000 0.013 0.000 0.978 230 Q CA 2.318 58.128 55.803 0.012 0.000 0.844 230 Q CB -0.157 28.587 28.738 0.010 0.000 0.898 230 Q HN 0.379 nan 8.270 nan 0.000 0.426 231 T N -0.048 114.515 114.554 0.014 0.000 2.821 231 T HA -0.050 4.303 4.350 0.005 0.000 0.267 231 T C 1.675 176.384 174.700 0.016 0.000 1.046 231 T CA 1.038 63.146 62.100 0.014 0.000 1.139 231 T CB -0.445 68.433 68.868 0.017 0.000 0.871 231 T HN 0.456 nan 8.240 nan 0.000 0.454 232 A N 1.535 124.369 122.820 0.024 0.000 1.877 232 A HA -0.177 4.146 4.320 0.005 0.000 0.216 232 A C 2.280 179.882 177.584 0.030 0.000 1.186 232 A CA 1.525 53.583 52.037 0.035 0.000 0.620 232 A CB -0.644 18.382 19.000 0.043 0.000 0.822 232 A HN 0.533 nan 8.150 nan 0.000 0.443 233 Q N -0.843 118.972 119.800 0.024 0.000 2.084 233 Q HA -0.219 4.124 4.340 0.005 0.000 0.202 233 Q C 2.186 178.192 176.000 0.010 0.000 0.978 233 Q CA 1.769 57.585 55.803 0.021 0.000 0.844 233 Q CB -0.194 28.555 28.738 0.018 0.000 0.898 233 Q HN 0.620 nan 8.270 nan 0.000 0.426 234 K N 1.243 121.646 120.400 0.005 0.000 2.026 234 K HA -0.133 4.191 4.320 0.005 0.000 0.208 234 K C 1.820 178.408 176.600 -0.019 0.000 1.048 234 K CA 1.143 57.428 56.287 -0.002 0.000 0.929 234 K CB -0.276 32.225 32.500 0.002 0.000 0.713 234 K HN 0.119 nan 8.250 nan 0.000 0.439 235 L N 0.338 121.544 121.223 -0.030 0.000 2.046 235 L HA -0.189 4.154 4.340 0.005 0.000 0.208 235 L C 2.713 179.515 176.870 -0.113 0.000 1.077 235 L CA 1.490 56.281 54.840 -0.082 0.000 0.747 235 L CB -0.484 41.519 42.059 -0.095 0.000 0.896 235 L HN 0.331 nan 8.230 nan 0.000 0.432 236 Q N -0.258 119.514 119.800 -0.048 0.000 2.124 236 Q HA -0.166 4.177 4.340 0.005 0.000 0.202 236 Q C 2.078 178.067 176.000 -0.017 0.000 0.977 236 Q CA 2.238 58.030 55.803 -0.018 0.000 0.850 236 Q CB -0.282 28.492 28.738 0.060 0.000 0.901 236 Q HN 0.326 nan 8.270 nan 0.000 0.429 237 T N 0.980 115.528 114.554 -0.010 0.000 2.720 237 T HA -0.136 4.217 4.350 0.005 0.000 0.268 237 T C 1.362 176.050 174.700 -0.020 0.000 1.037 237 T CA 1.442 63.538 62.100 -0.005 0.000 1.144 237 T CB -0.185 68.683 68.868 -0.001 0.000 0.864 237 T HN 0.316 nan 8.240 nan 0.000 0.444 238 E N 0.520 120.696 120.200 -0.041 0.000 2.106 238 E HA -0.069 4.284 4.350 0.005 0.000 0.192 238 E C 2.563 179.118 176.600 -0.075 0.000 0.984 238 E CA 0.616 56.987 56.400 -0.049 0.000 0.806 238 E CB -0.667 29.000 29.700 -0.054 0.000 0.750 238 E HN 0.500 nan 8.360 nan 0.000 0.458 239 C N 1.382 120.605 119.300 -0.128 0.000 2.425 239 C HA -0.088 4.375 4.460 0.005 0.000 0.277 239 C C 2.355 177.335 174.990 -0.016 0.000 1.280 239 C CA 0.619 59.558 59.018 -0.133 0.000 1.744 239 C CB -1.081 26.516 27.740 -0.239 0.000 1.989 239 C HN 0.403 nan 8.230 nan 0.000 0.491 240 N N 0.831 119.532 118.700 0.002 0.000 2.270 240 N HA -0.066 4.678 4.740 0.005 0.000 0.181 240 N C 1.670 177.188 175.510 0.014 0.000 1.016 240 N CA 0.923 53.988 53.050 0.026 0.000 0.870 240 N CB -0.319 38.187 38.487 0.032 0.000 0.979 240 N HN 0.557 nan 8.380 nan 0.000 0.431 241 K N 0.149 120.551 120.400 0.004 0.000 2.097 241 K HA -0.029 4.294 4.320 0.005 0.000 0.206 241 K C 1.773 178.377 176.600 0.007 0.000 1.049 241 K CA 0.804 57.095 56.287 0.006 0.000 0.933 241 K CB -0.091 32.412 32.500 0.005 0.000 0.717 241 K HN -0.020 nan 8.250 nan 0.000 0.442 242 V N 1.522 121.439 119.914 0.004 0.000 2.358 242 V HA -0.214 3.909 4.120 0.005 0.000 0.246 242 V C 2.107 178.209 176.094 0.013 0.000 1.047 242 V CA 1.545 63.851 62.300 0.010 0.000 1.035 242 V CB -0.323 31.502 31.823 0.004 0.000 0.658 242 V HN 0.264 nan 8.190 nan 0.000 0.452 243 I N 0.079 120.665 120.570 0.027 0.000 2.315 243 I HA -0.208 3.965 4.170 0.005 0.000 0.248 243 I C 2.223 178.342 176.117 0.003 0.000 1.117 243 I CA 1.340 62.659 61.300 0.031 0.000 1.404 243 I CB -0.453 37.586 38.000 0.064 0.000 1.071 243 I HN 0.304 nan 8.210 nan 0.000 0.419 244 D N 0.748 121.148 120.400 -0.000 0.000 2.104 244 D HA -0.200 4.443 4.640 0.005 0.000 0.194 244 D C 1.993 178.269 176.300 -0.040 0.000 0.994 244 D CA 1.197 55.189 54.000 -0.014 0.000 0.830 244 D CB -0.348 40.450 40.800 -0.004 0.000 0.959 244 D HN 0.169 nan 8.370 nan 0.000 0.452 245 L N 0.547 121.747 121.223 -0.038 0.000 2.017 245 L HA -0.114 4.230 4.340 0.005 0.000 0.208 245 L C 2.127 178.914 176.870 -0.138 0.000 1.073 245 L CA 1.489 56.282 54.840 -0.078 0.000 0.745 245 L CB -0.625 41.414 42.059 -0.033 0.000 0.894 245 L HN 0.037 nan 8.230 nan 0.000 0.432 246 L N -1.006 120.168 121.223 -0.081 0.000 2.131 246 L HA -0.221 4.122 4.340 0.005 0.000 0.210 246 L C 2.525 179.327 176.870 -0.113 0.000 1.092 246 L CA 1.270 56.058 54.840 -0.088 0.000 0.759 246 L CB -0.484 41.557 42.059 -0.031 0.000 0.903 246 L HN 0.302 nan 8.230 nan 0.000 0.435 247 I N -0.299 120.217 120.570 -0.090 0.000 2.315 247 I HA -0.266 3.907 4.170 0.005 0.000 0.248 247 I C 2.468 178.513 176.117 -0.120 0.000 1.117 247 I CA 1.255 62.502 61.300 -0.087 0.000 1.404 247 I CB -0.171 37.797 38.000 -0.053 0.000 1.071 247 I HN 0.218 nan 8.210 nan 0.000 0.419 248 K N 0.218 120.515 120.400 -0.172 0.000 2.057 248 K HA -0.147 4.176 4.320 0.005 0.000 0.206 248 K C 2.077 178.411 176.600 -0.444 0.000 1.050 248 K CA 2.018 58.155 56.287 -0.251 0.000 0.935 248 K CB -0.289 32.026 32.500 -0.309 0.000 0.715 248 K HN 0.452 nan 8.250 nan 0.000 0.439 249 T N -2.286 111.953 114.554 -0.525 0.000 3.043 249 T HA 0.155 4.508 4.350 0.005 0.000 0.263 249 T C 0.801 175.406 174.700 -0.158 0.000 1.094 249 T CA 0.324 62.141 62.100 -0.472 0.000 1.127 249 T CB 0.220 68.879 68.868 -0.349 0.000 0.905 249 T HN 0.291 nan 8.240 nan 0.000 0.490 250 G N 0.007 108.725 108.800 -0.138 0.000 3.367 250 G HA2 0.004 3.967 3.960 0.005 0.000 0.686 250 G HA3 0.004 3.967 3.960 0.005 0.000 0.686 250 G C 0.138 174.952 174.900 -0.144 0.000 1.146 250 G CA -0.479 44.559 45.100 -0.104 0.000 0.913 250 G HN 0.204 nan 8.290 nan 0.000 0.554 251 V N 3.194 122.979 119.914 -0.214 0.000 2.283 251 V HA -0.032 4.092 4.120 0.005 0.000 0.243 251 V C 2.655 178.722 176.094 -0.044 0.000 1.039 251 V CA 2.565 64.775 62.300 -0.151 0.000 1.016 251 V CB -0.787 30.934 31.823 -0.170 0.000 0.650 251 V HN 0.697 nan 8.190 nan 0.000 0.449 252 F N 1.580 121.443 119.950 -0.144 0.000 2.134 252 F HA -0.114 4.417 4.527 0.006 0.000 0.299 252 F C 2.613 178.307 175.800 -0.176 0.000 1.097 252 F CA 1.573 59.461 58.000 -0.187 0.000 1.264 252 F CB -1.254 37.562 39.000 -0.306 0.000 1.001 252 F HN 0.223 nan 8.300 nan 0.000 0.479 253 R N 0.341 120.823 120.500 -0.029 0.000 2.115 253 R HA 0.034 4.377 4.340 0.005 0.000 0.226 253 R C 2.378 178.665 176.300 -0.023 0.000 1.100 253 R CA 1.373 57.450 56.100 -0.039 0.000 0.980 253 R CB -1.440 28.832 30.300 -0.046 0.000 0.875 253 R HN 0.277 nan 8.270 nan 0.000 0.445 254 G N 1.946 110.733 108.800 -0.023 0.000 2.402 254 G HA2 -0.153 3.810 3.960 0.005 0.000 0.216 254 G HA3 -0.153 3.810 3.960 0.005 0.000 0.216 254 G C 1.541 176.447 174.900 0.009 0.000 1.162 254 G CA 0.530 45.624 45.100 -0.009 0.000 0.777 254 G HN 0.159 nan 8.290 nan 0.000 0.539 255 L N 0.045 121.282 121.223 0.022 0.000 2.017 255 L HA -0.081 4.263 4.340 0.005 0.000 0.208 255 L C 2.960 179.830 176.870 0.001 0.000 1.073 255 L CA 1.451 56.310 54.840 0.032 0.000 0.745 255 L CB -0.299 41.793 42.059 0.054 0.000 0.894 255 L HN 0.158 nan 8.230 nan 0.000 0.432 256 K N -0.808 119.579 120.400 -0.021 0.000 2.147 256 K HA -0.138 4.185 4.320 0.005 0.000 0.205 256 K C 2.051 178.602 176.600 -0.082 0.000 1.049 256 K CA 1.703 57.956 56.287 -0.058 0.000 0.936 256 K CB -0.262 32.197 32.500 -0.068 0.000 0.722 256 K HN 0.299 nan 8.250 nan 0.000 0.446 257 T N 0.830 115.329 114.554 -0.091 0.000 2.737 257 T HA -0.091 4.262 4.350 0.005 0.000 0.265 257 T C 2.001 176.584 174.700 -0.195 0.000 1.038 257 T CA 1.052 63.036 62.100 -0.192 0.000 1.144 257 T CB -0.128 68.677 68.868 -0.105 0.000 0.866 257 T HN -0.059 nan 8.240 nan 0.000 0.434 258 V N 1.600 121.508 119.914 -0.010 0.000 2.332 258 V HA -0.133 3.990 4.120 0.005 0.000 0.248 258 V C 2.453 178.559 176.094 0.020 0.000 1.055 258 V CA 1.538 63.890 62.300 0.086 0.000 1.038 258 V CB -0.645 31.240 31.823 0.105 0.000 0.651 258 V HN 0.431 nan 8.190 nan 0.000 0.450 259 L N -0.604 120.594 121.223 -0.041 0.000 2.201 259 L HA -0.181 4.162 4.340 0.005 0.000 0.212 259 L C 2.511 179.303 176.870 -0.130 0.000 1.105 259 L CA 1.644 56.409 54.840 -0.125 0.000 0.775 259 L CB -0.678 41.301 42.059 -0.133 0.000 0.913 259 L HN 0.493 nan 8.230 nan 0.000 0.440 260 H N -0.952 117.985 119.070 -0.223 0.000 2.363 260 H HA -0.176 4.383 4.556 0.005 0.000 0.301 260 H C 1.876 177.114 175.328 -0.149 0.000 1.074 260 H CA 1.677 57.581 56.048 -0.240 0.000 1.354 260 H CB -0.038 29.509 29.762 -0.358 0.000 1.397 260 H HN 0.206 nan 8.280 nan 0.000 0.516 261 Y N -0.146 120.083 120.300 -0.118 0.000 2.421 261 Y HA -0.041 4.513 4.550 0.006 0.000 0.292 261 Y C 2.002 177.818 175.900 -0.139 0.000 1.136 261 Y CA 0.738 58.747 58.100 -0.153 0.000 1.255 261 Y CB -0.395 38.052 38.460 -0.022 0.000 0.991 261 Y HN 0.318 nan 8.280 nan 0.000 0.552 262 M N -0.534 119.061 119.600 -0.007 0.000 2.561 262 M HA -0.021 4.462 4.480 0.005 0.000 0.238 262 M C -0.176 176.040 176.300 -0.140 0.000 1.131 262 M CA 0.681 55.939 55.300 -0.069 0.000 1.046 262 M CB 0.088 32.604 32.600 -0.141 0.000 1.532 262 M HN 0.056 nan 8.290 nan 0.000 0.497 263 D N -0.826 119.476 120.400 -0.164 0.000 2.945 263 D HA -0.150 4.493 4.640 0.005 0.000 0.225 263 D C 0.785 176.992 176.300 -0.156 0.000 1.158 263 D CA 0.438 54.343 54.000 -0.158 0.000 0.805 263 D CB -1.387 39.354 40.800 -0.097 0.000 1.098 263 D HN 0.230 nan 8.370 nan 0.000 0.426 264 V N -0.847 118.934 119.914 -0.222 0.000 2.581 264 V HA 0.010 4.133 4.120 0.005 0.000 0.240 264 V C 1.245 177.257 176.094 -0.136 0.000 1.054 264 V CA 0.664 62.821 62.300 -0.237 0.000 1.076 264 V CB 0.640 32.180 31.823 -0.473 0.000 0.748 264 V HN 0.072 nan 8.190 nan 0.000 0.474 265 V N 0.692 120.543 119.914 -0.105 0.000 2.370 265 V HA 0.262 4.385 4.120 0.005 0.000 0.279 265 V C 1.187 177.326 176.094 0.076 0.000 1.029 265 V CA 0.188 62.464 62.300 -0.040 0.000 0.870 265 V CB 1.370 33.157 31.823 -0.061 0.000 0.984 265 V HN 0.341 nan 8.190 nan 0.000 0.451 266 S N 3.649 119.382 115.700 0.054 0.000 2.368 266 S HA -0.015 4.458 4.470 0.005 0.000 0.225 266 S C 0.535 175.191 174.600 0.094 0.000 1.030 266 S CA 0.926 59.192 58.200 0.111 0.000 0.999 266 S CB 0.145 63.372 63.200 0.044 0.000 0.844 266 S HN 0.538 nan 8.310 nan 0.000 0.459 267 V N 2.990 122.887 119.914 -0.029 0.000 2.525 267 V HA 0.305 4.428 4.120 0.005 0.000 0.299 267 V C -2.267 173.738 176.094 -0.150 0.000 1.034 267 V CA -1.528 60.691 62.300 -0.135 0.000 0.863 267 V CB 2.097 33.894 31.823 -0.044 0.000 0.999 267 V HN 0.084 nan 8.190 nan 0.000 0.423 268 P HA 0.192 nan 4.420 nan 0.000 0.253 268 P C -0.102 177.151 177.300 -0.077 0.000 1.508 268 P CA 0.009 63.002 63.100 -0.178 0.000 0.883 268 P CB 0.227 31.762 31.700 -0.275 0.000 1.519 269 L N -0.259 120.955 121.223 -0.017 0.000 2.375 269 L HA 0.305 4.648 4.340 0.005 0.000 0.271 269 L C 0.839 177.805 176.870 0.160 0.000 1.107 269 L CA -0.662 54.211 54.840 0.055 0.000 0.806 269 L CB 0.734 42.832 42.059 0.066 0.000 1.146 269 L HN -0.015 nan 8.230 nan 0.000 0.447 270 C N 1.192 120.572 119.300 0.133 0.000 2.335 270 C HA 0.444 4.907 4.460 0.005 0.000 0.363 270 C C 0.709 175.814 174.990 0.191 0.000 1.198 270 C CA -0.793 58.339 59.018 0.191 0.000 2.279 270 C CB 1.345 29.047 27.740 -0.064 0.000 2.334 270 C HN 0.739 nan 8.230 nan 0.000 0.559 271 R N 1.309 121.906 120.500 0.161 0.000 2.539 271 R HA 0.191 4.534 4.340 0.005 0.000 0.275 271 R C -0.026 176.378 176.300 0.174 0.000 1.077 271 R CA -0.348 55.744 56.100 -0.014 0.000 1.097 271 R CB 0.489 30.658 30.300 -0.219 0.000 1.018 271 R HN 0.543 nan 8.270 nan 0.000 0.483 272 K N 3.140 123.575 120.400 0.058 0.000 2.485 272 K HA 0.004 4.327 4.320 0.005 0.000 0.277 272 K C -1.412 175.197 176.600 0.015 0.000 0.990 272 K CA -0.850 55.468 56.287 0.051 0.000 0.994 272 K CB 0.397 32.901 32.500 0.008 0.000 0.906 272 K HN 0.497 nan 8.250 nan 0.000 0.488 273 P HA 0.005 nan 4.420 nan 0.000 0.245 273 P C -0.175 177.089 177.300 -0.060 0.000 1.212 273 P CA 0.089 63.142 63.100 -0.077 0.000 0.774 273 P CB 0.157 31.784 31.700 -0.121 0.000 0.999 274 F N 1.377 121.351 119.950 0.040 0.000 2.572 274 F HA 0.321 4.851 4.527 0.005 0.000 0.370 274 F C 1.861 177.682 175.800 0.035 0.000 1.103 274 F CA 0.454 58.482 58.000 0.046 0.000 1.286 274 F CB 0.108 39.158 39.000 0.083 0.000 1.105 274 F HN -0.080 nan 8.300 nan 0.000 0.583 275 G N 3.179 112.117 108.800 0.230 0.000 2.535 275 G HA2 0.590 4.553 3.960 0.005 0.000 0.303 275 G HA3 0.590 4.553 3.960 0.005 0.000 0.303 275 G C -2.588 172.392 174.900 0.132 0.000 1.237 275 G CA -1.283 43.901 45.100 0.139 0.000 0.986 275 G HN 0.421 nan 8.290 nan 0.000 0.494 276 P HA 0.276 nan 4.420 nan 0.000 0.276 276 P C -0.218 177.134 177.300 0.086 0.000 1.261 276 P CA -0.427 62.716 63.100 0.071 0.000 0.800 276 P CB 1.140 32.871 31.700 0.051 0.000 1.066 277 V N 1.580 121.543 119.914 0.081 0.000 2.637 277 V HA -0.005 4.118 4.120 0.005 0.000 0.296 277 V C 1.030 177.212 176.094 0.146 0.000 1.046 277 V CA 0.156 62.533 62.300 0.128 0.000 1.066 277 V CB 0.012 31.908 31.823 0.122 0.000 0.968 277 V HN 0.611 nan 8.190 nan 0.000 0.483 278 D N 3.772 124.297 120.400 0.209 0.000 2.425 278 D HA -0.047 4.596 4.640 0.005 0.000 0.247 278 D C 1.153 177.492 176.300 0.065 0.000 1.147 278 D CA -0.014 54.049 54.000 0.106 0.000 0.879 278 D CB 1.135 41.972 40.800 0.062 0.000 1.179 278 D HN 0.701 nan 8.370 nan 0.000 0.456 279 E N 3.951 124.163 120.200 0.019 0.000 2.267 279 E HA -0.230 4.124 4.350 0.005 0.000 0.197 279 E C 1.446 178.031 176.600 -0.025 0.000 0.998 279 E CA 0.948 57.362 56.400 0.024 0.000 0.830 279 E CB 0.070 29.780 29.700 0.017 0.000 0.751 279 E HN 0.683 nan 8.360 nan 0.000 0.491 280 K N -0.885 119.423 120.400 -0.153 0.000 2.362 280 K HA -0.143 4.180 4.320 0.005 0.000 0.200 280 K C 1.138 177.603 176.600 -0.225 0.000 1.046 280 K CA 1.115 57.260 56.287 -0.237 0.000 0.952 280 K CB -0.343 31.932 32.500 -0.374 0.000 0.753 280 K HN 0.094 nan 8.250 nan 0.000 0.466 281 Y N 1.229 121.557 120.300 0.047 0.000 2.466 281 Y HA 0.230 4.783 4.550 0.005 0.000 0.272 281 Y C 1.686 177.632 175.900 0.076 0.000 1.169 281 Y CA -0.382 57.751 58.100 0.055 0.000 1.285 281 Y CB -0.002 38.491 38.460 0.054 0.000 1.078 281 Y HN -0.078 nan 8.280 nan 0.000 0.523 282 L N 0.258 121.602 121.223 0.202 0.000 2.083 282 L HA -0.124 4.219 4.340 0.005 0.000 0.209 282 L C -0.462 176.478 176.870 0.116 0.000 1.083 282 L CA 1.043 56.003 54.840 0.201 0.000 0.752 282 L CB -1.599 40.572 42.059 0.187 0.000 0.899 282 L HN 0.139 nan 8.230 nan 0.000 0.433 283 P HA -0.166 nan 4.420 nan 0.000 0.215 283 P C 1.329 178.658 177.300 0.049 0.000 1.153 283 P CA 1.296 64.413 63.100 0.029 0.000 0.853 283 P CB 0.099 31.813 31.700 0.024 0.000 0.788 284 E N -0.780 119.479 120.200 0.098 0.000 2.106 284 E HA -0.105 4.248 4.350 0.005 0.000 0.192 284 E C 1.969 178.633 176.600 0.107 0.000 0.984 284 E CA 0.804 57.264 56.400 0.101 0.000 0.806 284 E CB -0.537 29.244 29.700 0.134 0.000 0.750 284 E HN 0.209 nan 8.360 nan 0.000 0.458 285 L N 0.774 122.089 121.223 0.153 0.000 2.093 285 L HA -0.161 4.182 4.340 0.005 0.000 0.208 285 L C 2.311 179.304 176.870 0.204 0.000 1.085 285 L CA 1.088 56.048 54.840 0.200 0.000 0.755 285 L CB -0.221 42.007 42.059 0.281 0.000 0.904 285 L HN 0.017 nan 8.230 nan 0.000 0.435 286 K N 0.097 120.531 120.400 0.056 0.000 2.057 286 K HA -0.119 4.204 4.320 0.005 0.000 0.206 286 K C 2.225 178.794 176.600 -0.053 0.000 1.050 286 K CA 1.330 57.505 56.287 -0.187 0.000 0.935 286 K CB -0.228 32.022 32.500 -0.417 0.000 0.715 286 K HN 0.269 nan 8.250 nan 0.000 0.439 287 A N 1.372 124.187 122.820 -0.009 0.000 1.930 287 A HA -0.133 4.191 4.320 0.005 0.000 0.217 287 A C 2.071 179.682 177.584 0.045 0.000 1.175 287 A CA 1.012 53.056 52.037 0.011 0.000 0.627 287 A CB -0.394 18.616 19.000 0.018 0.000 0.815 287 A HN 0.233 nan 8.150 nan 0.000 0.443 288 L N -0.256 121.009 121.223 0.070 0.000 2.056 288 L HA 0.008 4.351 4.340 0.005 0.000 0.207 288 L C 2.607 179.545 176.870 0.113 0.000 1.078 288 L CA 2.099 56.992 54.840 0.088 0.000 0.749 288 L CB -0.805 41.309 42.059 0.092 0.000 0.901 288 L HN 0.314 nan 8.230 nan 0.000 0.433 289 A N -0.754 122.146 122.820 0.133 0.000 1.908 289 A HA -0.297 4.026 4.320 0.005 0.000 0.218 289 A C 2.283 179.938 177.584 0.117 0.000 1.181 289 A CA 1.876 54.005 52.037 0.153 0.000 0.627 289 A CB -0.769 18.356 19.000 0.208 0.000 0.818 289 A HN 0.614 nan 8.150 nan 0.000 0.445 290 Q N -0.280 119.563 119.800 0.072 0.000 2.084 290 Q HA -0.216 4.127 4.340 0.005 0.000 0.202 290 Q C 2.194 178.234 176.000 0.066 0.000 0.978 290 Q CA 2.285 58.118 55.803 0.050 0.000 0.844 290 Q CB -0.426 28.321 28.738 0.015 0.000 0.898 290 Q HN 0.751 nan 8.270 nan 0.000 0.426 291 Q N -0.395 119.450 119.800 0.074 0.000 2.050 291 Q HA -0.151 4.192 4.340 0.005 0.000 0.202 291 Q C 2.047 178.124 176.000 0.127 0.000 0.980 291 Q CA 1.594 57.447 55.803 0.083 0.000 0.840 291 Q CB -0.137 28.648 28.738 0.079 0.000 0.898 291 Q HN 0.537 nan 8.270 nan 0.000 0.424 292 L N -0.038 121.291 121.223 0.178 0.000 2.141 292 L HA -0.171 4.172 4.340 0.005 0.000 0.209 292 L C 2.594 179.608 176.870 0.241 0.000 1.094 292 L CA 0.819 55.839 54.840 0.300 0.000 0.763 292 L CB -0.272 42.002 42.059 0.357 0.000 0.908 292 L HN 0.352 nan 8.230 nan 0.000 0.437 293 M N -1.098 118.599 119.600 0.162 0.000 2.229 293 M HA -0.163 4.321 4.480 0.005 0.000 0.264 293 M C 2.273 178.590 176.300 0.028 0.000 1.063 293 M CA 1.310 56.671 55.300 0.102 0.000 1.114 293 M CB -0.181 32.474 32.600 0.092 0.000 1.387 293 M HN 0.253 nan 8.290 nan 0.000 0.420 294 Q N 0.022 119.842 119.800 0.034 0.000 2.123 294 Q HA -0.133 4.210 4.340 0.005 0.000 0.199 294 Q C 1.702 177.685 176.000 -0.028 0.000 0.966 294 Q CA 1.270 57.074 55.803 0.002 0.000 0.845 294 Q CB -0.457 28.290 28.738 0.015 0.000 0.907 294 Q HN 0.621 nan 8.270 nan 0.000 0.439 295 E N 0.670 120.869 120.200 -0.002 0.000 2.072 295 E HA -0.105 4.248 4.350 0.005 0.000 0.191 295 E C 0.638 177.087 176.600 -0.253 0.000 0.985 295 E CA 0.606 56.986 56.400 -0.034 0.000 0.801 295 E CB 0.423 30.207 29.700 0.140 0.000 0.750 295 E HN 0.107 nan 8.360 nan 0.000 0.452 296 R N 0.000 120.240 120.500 -0.433 0.000 2.786 296 R HA 0.000 4.343 4.340 0.005 0.000 0.208 296 R CA 0.000 55.612 56.100 -0.813 0.000 0.921 296 R CB 0.000 29.403 30.300 -1.496 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535