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 2dty_1_C DATA FIRST_RESID 1 DATA SEQUENCE KTISFNFNQF HQNEEQLKLQ RDARISSNSV LELTKVVNGV PTWNSTGRAL DATA SEQUENCE YAKPVQVWDS TTGNVASFET RFSFSIRQPF PRPHPADGLV FFIAPPNTQT DATA SEQUENCE GEGGGYFGIY NPLSPYPFVA VEFDTFRNTW DPQIPHIGID VNSVISTKTV DATA SEQUENCE PFTLDNGGIA NVVIKYDAST KILHVVLVFP SLGTIYTIAD IVDLKQVLPE DATA SEQUENCE SVNVGFSAAT GDPSGKQRNA TETHDILSWS FSASLPG 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.632 176.600 0.054 0.000 0.988 1 K CA 0.000 56.315 56.287 0.046 0.000 0.838 1 K CB 0.000 32.531 32.500 0.052 0.000 1.064 2 T N 4.589 119.170 114.554 0.044 0.000 2.812 2 T HA 0.492 4.842 4.350 0.001 0.000 0.282 2 T C -0.857 173.870 174.700 0.045 0.000 0.990 2 T CA -0.557 61.568 62.100 0.041 0.000 0.960 2 T CB 0.767 69.646 68.868 0.018 0.000 0.948 2 T HN 0.525 nan 8.240 nan 0.000 0.438 3 I N 3.164 123.772 120.570 0.063 0.000 2.603 3 I HA 0.794 4.964 4.170 0.001 0.000 0.300 3 I C -0.915 175.222 176.117 0.033 0.000 1.017 3 I CA -0.360 60.987 61.300 0.079 0.000 1.098 3 I CB 1.497 39.580 38.000 0.139 0.000 1.279 3 I HN 0.758 nan 8.210 nan 0.000 0.437 4 S N 6.294 121.992 115.700 -0.003 0.000 2.570 4 S HA 0.554 5.025 4.470 0.001 0.000 0.286 4 S C -1.090 173.427 174.600 -0.139 0.000 1.143 4 S CA -0.802 57.308 58.200 -0.150 0.000 0.921 4 S CB 0.860 63.965 63.200 -0.158 0.000 1.108 4 S HN 0.659 nan 8.310 nan 0.000 0.456 5 F N 0.640 120.426 119.950 -0.272 0.000 2.611 5 F HA 0.934 5.461 4.527 0.001 0.000 0.324 5 F C -0.571 174.963 175.800 -0.444 0.000 1.061 5 F CA -1.007 56.748 58.000 -0.408 0.000 0.954 5 F CB 1.273 39.916 39.000 -0.595 0.000 1.301 5 F HN 0.759 nan 8.300 nan 0.000 0.482 6 N N 0.233 118.757 118.700 -0.294 0.000 2.264 6 N HA 0.612 5.352 4.740 0.001 0.000 0.288 6 N C -2.362 172.876 175.510 -0.453 0.000 1.094 6 N CA -0.556 52.331 53.050 -0.271 0.000 0.817 6 N CB 1.604 39.994 38.487 -0.162 0.000 1.604 6 N HN 0.588 nan 8.380 nan 0.000 0.473 7 F N 1.927 121.910 119.950 0.055 0.000 2.610 7 F HA 0.433 4.961 4.527 0.001 0.000 0.355 7 F C 1.120 176.843 175.800 -0.127 0.000 1.140 7 F CA -0.710 57.256 58.000 -0.058 0.000 1.037 7 F CB 1.456 40.356 39.000 -0.167 0.000 1.287 7 F HN 0.582 nan 8.300 nan 0.000 0.457 8 N N 1.311 120.053 118.700 0.069 0.000 2.354 8 N HA -0.048 4.692 4.740 0.001 0.000 0.179 8 N C 0.008 175.500 175.510 -0.031 0.000 1.021 8 N CA 0.465 53.535 53.050 0.033 0.000 0.887 8 N CB 0.314 38.828 38.487 0.045 0.000 0.974 8 N HN 0.571 nan 8.380 nan 0.000 0.437 9 Q N -0.248 119.502 119.800 -0.082 0.000 2.527 9 Q HA 0.180 4.520 4.340 0.001 0.000 0.280 9 Q C -1.787 174.077 176.000 -0.225 0.000 0.977 9 Q CA -0.625 55.074 55.803 -0.175 0.000 0.837 9 Q CB 0.558 29.237 28.738 -0.099 0.000 1.454 9 Q HN -0.072 nan 8.270 nan 0.000 0.387 10 F N 1.663 121.665 119.950 0.087 0.000 2.405 10 F HA 0.392 4.919 4.527 0.001 0.000 0.355 10 F C 0.170 175.987 175.800 0.028 0.000 1.121 10 F CA -0.417 57.644 58.000 0.102 0.000 1.112 10 F CB 0.827 39.827 39.000 -0.000 0.000 1.126 10 F HN 0.471 nan 8.300 nan 0.000 0.481 11 H N 0.806 120.006 119.070 0.217 0.000 2.482 11 H HA 0.321 4.877 4.556 0.001 0.000 0.344 11 H C -0.307 175.097 175.328 0.127 0.000 1.151 11 H CA -0.775 55.361 56.048 0.147 0.000 1.300 11 H CB 0.651 30.489 29.762 0.127 0.000 1.494 11 H HN 0.554 nan 8.280 nan 0.000 0.542 12 Q N 0.333 120.250 119.800 0.195 0.000 2.394 12 Q HA 0.241 4.582 4.340 0.001 0.000 0.248 12 Q C 0.744 176.812 176.000 0.113 0.000 0.992 12 Q CA 0.377 56.252 55.803 0.121 0.000 0.888 12 Q CB 0.316 29.102 28.738 0.081 0.000 1.257 12 Q HN 0.983 nan 8.270 nan 0.000 0.462 13 N N 0.732 119.476 118.700 0.073 0.000 2.710 13 N HA -0.222 4.519 4.740 0.001 0.000 0.249 13 N C -0.144 175.407 175.510 0.068 0.000 1.059 13 N CA 1.165 54.248 53.050 0.055 0.000 0.720 13 N CB -1.761 36.753 38.487 0.045 0.000 0.983 13 N HN 0.598 nan 8.380 nan 0.000 0.544 14 E N 0.032 120.287 120.200 0.093 0.000 2.415 14 E HA 0.194 4.545 4.350 0.001 0.000 0.263 14 E C 0.986 177.627 176.600 0.069 0.000 0.995 14 E CA 0.280 56.750 56.400 0.116 0.000 0.915 14 E CB 0.476 30.275 29.700 0.165 0.000 0.951 14 E HN 0.592 nan 8.360 nan 0.000 0.449 15 E N 2.779 123.016 120.200 0.062 0.000 2.358 15 E HA -0.103 4.248 4.350 0.001 0.000 0.195 15 E C 0.738 177.328 176.600 -0.016 0.000 1.010 15 E CA 0.381 56.790 56.400 0.015 0.000 0.856 15 E CB 0.321 30.023 29.700 0.005 0.000 0.795 15 E HN 0.546 nan 8.360 nan 0.000 0.504 16 Q N -0.159 119.668 119.800 0.046 0.000 2.360 16 Q HA 0.179 4.519 4.340 0.001 0.000 0.202 16 Q C 0.523 176.469 176.000 -0.089 0.000 0.915 16 Q CA 0.305 56.086 55.803 -0.037 0.000 0.943 16 Q CB 0.601 29.464 28.738 0.208 0.000 1.064 16 Q HN 0.251 nan 8.270 nan 0.000 0.511 17 L N 0.395 121.604 121.223 -0.023 0.000 2.319 17 L HA 0.473 4.813 4.340 0.001 0.000 0.267 17 L C 0.153 176.992 176.870 -0.052 0.000 1.011 17 L CA -0.809 54.014 54.840 -0.029 0.000 0.818 17 L CB 1.521 43.566 42.059 -0.022 0.000 1.316 17 L HN -0.344 nan 8.230 nan 0.000 0.432 18 K N 2.911 123.285 120.400 -0.043 0.000 2.521 18 K HA 0.442 4.763 4.320 0.001 0.000 0.248 18 K C -1.294 175.288 176.600 -0.030 0.000 0.978 18 K CA -0.714 55.546 56.287 -0.044 0.000 0.947 18 K CB 1.495 33.962 32.500 -0.055 0.000 1.165 18 K HN 0.262 nan 8.250 nan 0.000 0.445 19 L N 2.489 123.691 121.223 -0.034 0.000 2.350 19 L HA 0.352 4.692 4.340 0.001 0.000 0.275 19 L C 0.372 177.225 176.870 -0.028 0.000 1.099 19 L CA 0.126 54.944 54.840 -0.037 0.000 0.808 19 L CB 0.930 42.962 42.059 -0.045 0.000 1.149 19 L HN 0.380 nan 8.230 nan 0.000 0.442 20 Q N 3.282 123.067 119.800 -0.025 0.000 2.372 20 Q HA 0.621 4.962 4.340 0.001 0.000 0.273 20 Q C -0.412 175.573 176.000 -0.024 0.000 1.078 20 Q CA -0.983 54.807 55.803 -0.021 0.000 0.806 20 Q CB 2.738 31.467 28.738 -0.014 0.000 1.332 20 Q HN 0.439 nan 8.270 nan 0.000 0.435 21 R N 0.645 121.131 120.500 -0.023 0.000 3.910 21 R HA -0.208 4.132 4.340 0.001 0.000 0.415 21 R C 0.264 176.552 176.300 -0.020 0.000 0.241 21 R CA 1.655 57.741 56.100 -0.024 0.000 1.327 21 R CB -1.476 28.807 30.300 -0.029 0.000 1.012 21 R HN 0.851 nan 8.270 nan 0.000 0.557 22 D N 1.577 121.966 120.400 -0.018 0.000 2.371 22 D HA 0.138 4.778 4.640 0.001 0.000 0.221 22 D C 0.561 176.851 176.300 -0.016 0.000 0.986 22 D CA 1.076 55.070 54.000 -0.010 0.000 0.899 22 D CB -0.300 40.501 40.800 0.002 0.000 0.902 22 D HN 0.556 nan 8.370 nan 0.000 0.530 23 A N 1.607 124.409 122.820 -0.030 0.000 2.520 23 A HA 0.343 4.663 4.320 0.001 0.000 0.245 23 A C 0.739 178.292 177.584 -0.050 0.000 1.072 23 A CA 0.057 52.065 52.037 -0.049 0.000 0.761 23 A CB 0.093 19.056 19.000 -0.062 0.000 1.004 23 A HN 0.270 nan 8.150 nan 0.000 0.499 24 R N 1.465 121.927 120.500 -0.063 0.000 2.690 24 R HA 0.589 4.929 4.340 0.001 0.000 0.269 24 R C -1.849 174.409 176.300 -0.069 0.000 1.037 24 R CA -0.900 55.169 56.100 -0.053 0.000 0.877 24 R CB 0.926 31.212 30.300 -0.024 0.000 1.255 24 R HN 0.432 nan 8.270 nan 0.000 0.467 25 I N 2.530 123.073 120.570 -0.046 0.000 2.321 25 I HA 0.172 4.342 4.170 0.001 0.000 0.291 25 I C 0.776 176.896 176.117 0.005 0.000 0.998 25 I CA -0.681 60.602 61.300 -0.028 0.000 1.227 25 I CB 1.837 39.846 38.000 0.015 0.000 1.368 25 I HN 0.820 nan 8.210 nan 0.000 0.466 26 S N 3.514 119.219 115.700 0.008 0.000 2.600 26 S HA 0.063 4.534 4.470 0.001 0.000 0.265 26 S C 1.332 175.947 174.600 0.024 0.000 1.325 26 S CA -0.139 58.071 58.200 0.016 0.000 1.002 26 S CB 1.318 64.528 63.200 0.017 0.000 0.921 26 S HN 0.753 nan 8.310 nan 0.000 0.554 27 S N 1.094 116.806 115.700 0.020 0.000 2.419 27 S HA -0.180 4.290 4.470 0.001 0.000 0.233 27 S C 1.147 175.755 174.600 0.013 0.000 1.016 27 S CA 0.918 59.130 58.200 0.019 0.000 0.974 27 S CB -0.963 62.247 63.200 0.017 0.000 0.786 27 S HN 0.923 nan 8.310 nan 0.000 0.492 28 N N 0.974 119.682 118.700 0.015 0.000 2.346 28 N HA 0.284 5.024 4.740 0.001 0.000 0.225 28 N C 0.624 176.142 175.510 0.013 0.000 1.144 28 N CA 0.686 53.742 53.050 0.010 0.000 0.837 28 N CB -0.394 38.101 38.487 0.013 0.000 1.069 28 N HN 0.659 nan 8.380 nan 0.000 0.487 29 S N -1.769 113.942 115.700 0.017 0.000 3.315 29 S HA -0.155 4.316 4.470 0.001 0.000 0.283 29 S C 0.103 174.797 174.600 0.158 0.000 1.279 29 S CA 0.814 59.040 58.200 0.044 0.000 0.984 29 S CB -2.477 nan 63.200 nan 0.000 1.184 29 S HN 1.072 nan 8.310 nan 0.000 0.653 30 V N -0.847 119.143 119.914 0.127 0.000 2.630 30 V HA 0.924 5.045 4.120 0.001 0.000 0.305 30 V C 0.134 176.245 176.094 0.028 0.000 1.046 30 V CA -1.090 61.300 62.300 0.149 0.000 0.934 30 V CB 1.758 33.629 31.823 0.080 0.000 1.003 30 V HN 1.184 nan 8.190 nan 0.000 0.451 31 L N 4.464 125.600 121.223 -0.144 0.000 2.268 31 L HA 0.524 4.864 4.340 0.001 0.000 0.289 31 L C 0.184 176.903 176.870 -0.251 0.000 1.064 31 L CA 0.276 54.857 54.840 -0.432 0.000 0.824 31 L CB 0.115 41.493 42.059 -1.134 0.000 1.202 31 L HN 0.852 nan 8.230 nan 0.000 0.433 32 E N 5.772 125.885 120.200 -0.146 0.000 2.046 32 E HA 0.144 4.494 4.350 0.001 0.000 0.279 32 E C 0.777 177.334 176.600 -0.072 0.000 0.989 32 E CA -0.214 56.142 56.400 -0.073 0.000 0.798 32 E CB 1.108 30.793 29.700 -0.026 0.000 1.086 32 E HN 0.711 nan 8.360 nan 0.000 0.399 33 L N 1.794 122.979 121.223 -0.063 0.000 2.056 33 L HA -0.082 4.258 4.340 0.001 0.000 0.207 33 L C 1.398 178.267 176.870 -0.001 0.000 1.078 33 L CA 1.089 55.898 54.840 -0.052 0.000 0.749 33 L CB -0.499 41.528 42.059 -0.054 0.000 0.901 33 L HN 0.494 nan 8.230 nan 0.000 0.433 34 T N -2.708 111.888 114.554 0.070 0.000 2.918 34 T HA 0.284 4.634 4.350 0.001 0.000 0.286 34 T C -0.278 174.471 174.700 0.081 0.000 1.026 34 T CA -0.935 61.222 62.100 0.095 0.000 1.031 34 T CB 2.259 71.253 68.868 0.210 0.000 1.046 34 T HN -0.057 nan 8.240 nan 0.000 0.479 35 K N 0.777 121.221 120.400 0.074 0.000 2.484 35 K HA 0.321 4.641 4.320 0.001 0.000 0.280 35 K C -0.946 175.703 176.600 0.082 0.000 1.013 35 K CA -0.327 56.001 56.287 0.068 0.000 1.029 35 K CB 0.155 32.698 32.500 0.072 0.000 0.902 35 K HN 0.532 nan 8.250 nan 0.000 0.481 36 V N 6.167 126.118 119.914 0.062 0.000 2.567 36 V HA 0.389 4.509 4.120 0.001 0.000 0.298 36 V C -1.296 174.827 176.094 0.049 0.000 1.047 36 V CA -0.669 61.667 62.300 0.059 0.000 0.880 36 V CB 1.684 33.531 31.823 0.041 0.000 1.009 36 V HN 0.556 nan 8.190 nan 0.000 0.429 37 V N 3.574 123.522 119.914 0.056 0.000 2.409 37 V HA 0.647 4.768 4.120 0.001 0.000 0.291 37 V C 0.158 176.277 176.094 0.041 0.000 1.020 37 V CA 0.148 62.475 62.300 0.045 0.000 0.848 37 V CB 0.820 32.672 31.823 0.047 0.000 0.990 37 V HN 1.097 nan 8.190 nan 0.000 0.430 38 N N 3.852 122.570 118.700 0.030 0.000 2.740 38 N HA -0.158 4.583 4.740 0.001 0.000 0.248 38 N C 1.023 176.548 175.510 0.025 0.000 1.062 38 N CA 0.700 53.766 53.050 0.026 0.000 0.704 38 N CB -1.234 37.269 38.487 0.026 0.000 0.968 38 N HN 1.998 nan 8.380 nan 0.000 0.547 39 G N -1.981 106.832 108.800 0.022 0.000 2.155 39 G HA2 -0.299 3.661 3.960 0.001 0.000 0.257 39 G HA3 -0.299 3.661 3.960 0.001 0.000 0.257 39 G C -0.013 174.895 174.900 0.013 0.000 0.983 39 G CA 0.449 45.556 45.100 0.012 0.000 0.676 39 G HN 0.496 nan 8.290 nan 0.000 0.528 40 V N 1.839 121.777 119.914 0.040 0.000 2.487 40 V HA 0.559 4.679 4.120 0.001 0.000 0.298 40 V C -1.832 174.322 176.094 0.100 0.000 1.028 40 V CA -1.788 60.556 62.300 0.075 0.000 0.860 40 V CB 2.354 34.256 31.823 0.132 0.000 0.991 40 V HN 0.171 nan 8.190 nan 0.000 0.427 41 P HA 0.225 nan 4.420 nan 0.000 0.276 41 P C -0.250 177.177 177.300 0.211 0.000 1.230 41 P CA 0.101 63.282 63.100 0.135 0.000 0.776 41 P CB 0.985 32.742 31.700 0.094 0.000 0.888 42 T N 3.695 118.362 114.554 0.190 0.000 2.934 42 T HA 0.405 4.755 4.350 0.001 0.000 0.283 42 T C 0.156 175.050 174.700 0.324 0.000 1.005 42 T CA -0.236 62.002 62.100 0.230 0.000 1.041 42 T CB 0.456 69.447 68.868 0.205 0.000 1.042 42 T HN 0.477 nan 8.240 nan 0.000 0.505 43 W N 1.532 122.860 121.300 0.048 0.000 2.181 43 W HA 0.429 5.089 4.660 0.001 0.000 0.415 43 W C 0.307 176.832 176.519 0.010 0.000 1.689 43 W CA -1.729 55.633 57.345 0.028 0.000 1.859 43 W CB -1.254 28.208 29.460 0.003 0.000 1.425 43 W HN 0.741 nan 8.180 nan 0.000 0.713 44 N N 0.002 118.526 118.700 -0.293 0.000 2.721 44 N HA -0.247 4.493 4.740 0.001 0.000 0.249 44 N C -1.211 174.206 175.510 -0.156 0.000 1.072 44 N CA 1.272 54.058 53.050 -0.441 0.000 0.710 44 N CB -1.152 36.870 38.487 -0.776 0.000 0.993 44 N HN 0.691 nan 8.380 nan 0.000 0.547 45 S N -0.623 115.049 115.700 -0.048 0.000 2.503 45 S HA 0.803 5.273 4.470 0.001 0.000 0.301 45 S C -0.776 173.809 174.600 -0.024 0.000 1.087 45 S CA -0.026 58.171 58.200 -0.005 0.000 1.042 45 S CB 1.460 64.699 63.200 0.064 0.000 1.043 45 S HN 0.246 nan 8.310 nan 0.000 0.489 46 T N 2.642 117.177 114.554 -0.032 0.000 3.032 46 T HA 0.708 5.059 4.350 0.001 0.000 0.312 46 T C -0.369 174.307 174.700 -0.040 0.000 1.078 46 T CA -0.715 61.357 62.100 -0.047 0.000 1.028 46 T CB 1.494 70.326 68.868 -0.058 0.000 1.091 46 T HN 0.877 nan 8.240 nan 0.000 0.457 47 G N 1.963 110.735 108.800 -0.048 0.000 2.718 47 G HA2 0.777 4.737 3.960 0.001 0.000 0.295 47 G HA3 0.777 4.737 3.960 0.001 0.000 0.295 47 G C -1.621 173.251 174.900 -0.046 0.000 1.421 47 G CA -0.931 44.143 45.100 -0.042 0.000 0.902 47 G HN 0.640 nan 8.290 nan 0.000 0.501 48 R N -0.731 119.752 120.500 -0.028 0.000 2.836 48 R HA 0.831 5.172 4.340 0.001 0.000 0.269 48 R C -1.034 175.274 176.300 0.014 0.000 1.010 48 R CA -0.879 55.227 56.100 0.010 0.000 0.930 48 R CB 2.630 32.951 30.300 0.034 0.000 1.218 48 R HN 0.867 nan 8.270 nan 0.000 0.473 49 A N 2.142 124.998 122.820 0.059 0.000 2.414 49 A HA 0.566 4.887 4.320 0.001 0.000 0.286 49 A C -1.505 176.124 177.584 0.075 0.000 1.073 49 A CA -0.632 51.424 52.037 0.032 0.000 0.727 49 A CB 1.044 20.023 19.000 -0.034 0.000 1.215 49 A HN 0.311 nan 8.150 nan 0.000 0.430 50 L N 1.778 123.032 121.223 0.052 0.000 2.342 50 L HA 0.410 4.750 4.340 0.001 0.000 0.271 50 L C -0.329 176.604 176.870 0.104 0.000 1.008 50 L CA -0.625 54.236 54.840 0.034 0.000 0.818 50 L CB 1.282 43.320 42.059 -0.035 0.000 1.296 50 L HN 0.805 nan 8.230 nan 0.000 0.427 51 Y N 1.498 121.817 120.300 0.031 0.000 2.465 51 Y HA 0.208 4.759 4.550 0.001 0.000 0.331 51 Y C 1.304 177.132 175.900 -0.120 0.000 1.102 51 Y CA 0.188 58.226 58.100 -0.103 0.000 1.358 51 Y CB 1.282 39.541 38.460 -0.336 0.000 1.213 51 Y HN 0.785 nan 8.280 nan 0.000 0.525 52 A N 5.812 128.266 122.820 -0.611 0.000 1.958 52 A HA -0.181 4.139 4.320 0.001 0.000 0.221 52 A C 0.939 178.269 177.584 -0.423 0.000 1.178 52 A CA 1.473 53.238 52.037 -0.453 0.000 0.642 52 A CB -0.495 18.268 19.000 -0.394 0.000 0.816 52 A HN 0.736 nan 8.150 nan 0.000 0.453 53 K N 0.394 120.407 120.400 -0.645 0.000 2.130 53 K HA 0.416 4.737 4.320 0.001 0.000 0.268 53 K C -2.743 173.844 176.600 -0.023 0.000 0.983 53 K CA -2.190 53.948 56.287 -0.248 0.000 0.893 53 K CB 1.030 33.446 32.500 -0.140 0.000 1.066 53 K HN 0.169 nan 8.250 nan 0.000 0.450 54 P HA 0.070 nan 4.420 nan 0.000 0.277 54 P C -0.737 176.603 177.300 0.067 0.000 1.240 54 P CA -0.517 62.592 63.100 0.014 0.000 0.798 54 P CB 1.077 32.764 31.700 -0.021 0.000 0.979 55 V N -0.726 119.220 119.914 0.053 0.000 2.715 55 V HA 0.460 4.580 4.120 0.001 0.000 0.310 55 V C -0.260 175.873 176.094 0.065 0.000 1.054 55 V CA -0.989 61.360 62.300 0.081 0.000 0.928 55 V CB 1.666 33.539 31.823 0.083 0.000 1.007 55 V HN 0.478 nan 8.190 nan 0.000 0.437 56 Q N 1.735 121.583 119.800 0.080 0.000 2.377 56 Q HA 0.389 4.729 4.340 0.001 0.000 0.249 56 Q C 0.755 176.838 176.000 0.137 0.000 1.005 56 Q CA -0.279 55.562 55.803 0.064 0.000 0.912 56 Q CB 1.798 30.554 28.738 0.031 0.000 1.223 56 Q HN 1.025 nan 8.270 nan 0.000 0.459 57 V N 2.683 122.709 119.914 0.187 0.000 2.951 57 V HA 0.172 4.292 4.120 0.001 0.000 0.255 57 V C 0.309 176.658 176.094 0.425 0.000 1.088 57 V CA 0.258 62.740 62.300 0.303 0.000 1.109 57 V CB -0.607 31.404 31.823 0.313 0.000 0.724 57 V HN 0.683 nan 8.190 nan 0.000 0.471 58 W N -0.541 120.816 121.300 0.095 0.000 3.146 58 W HA 0.684 5.344 4.660 0.001 0.000 0.319 58 W C -2.366 174.192 176.519 0.066 0.000 1.258 58 W CA -1.410 55.988 57.345 0.088 0.000 1.189 58 W CB 1.359 30.872 29.460 0.088 0.000 1.412 58 W HN 0.062 nan 8.180 nan 0.000 0.567 59 D N 0.968 121.487 120.400 0.198 0.000 2.425 59 D HA 0.324 4.964 4.640 0.001 0.000 0.240 59 D C 1.231 177.564 176.300 0.056 0.000 1.080 59 D CA -0.125 53.869 54.000 -0.009 0.000 0.836 59 D CB 2.060 42.890 40.800 0.051 0.000 1.125 59 D HN 0.375 nan 8.370 nan 0.000 0.525 60 S N 1.521 117.114 115.700 -0.180 0.000 2.447 60 S HA -0.156 4.314 4.470 0.001 0.000 0.233 60 S C 1.606 176.247 174.600 0.067 0.000 1.006 60 S CA 1.017 59.215 58.200 -0.003 0.000 0.957 60 S CB -0.218 62.885 63.200 -0.162 0.000 0.773 60 S HN 0.493 nan 8.310 nan 0.000 0.507 61 T N 2.464 117.029 114.554 0.019 0.000 2.737 61 T HA -0.069 4.282 4.350 0.001 0.000 0.265 61 T C 2.160 176.895 174.700 0.058 0.000 1.038 61 T CA 2.001 64.120 62.100 0.031 0.000 1.144 61 T CB -0.785 68.089 68.868 0.010 0.000 0.866 61 T HN 0.856 nan 8.240 nan 0.000 0.434 62 T N -1.779 112.820 114.554 0.075 0.000 3.044 62 T HA 0.424 4.774 4.350 0.001 0.000 0.250 62 T C 1.876 176.646 174.700 0.116 0.000 1.081 62 T CA 0.852 63.001 62.100 0.082 0.000 1.040 62 T CB 0.065 68.977 68.868 0.073 0.000 0.962 62 T HN 0.519 nan 8.240 nan 0.000 0.506 63 G N 1.703 110.609 108.800 0.177 0.000 2.184 63 G HA2 -0.289 3.672 3.960 0.001 0.000 0.264 63 G HA3 -0.289 3.672 3.960 0.001 0.000 0.264 63 G C -0.051 174.978 174.900 0.215 0.000 0.975 63 G CA 0.117 45.352 45.100 0.226 0.000 0.642 63 G HN 0.700 nan 8.290 nan 0.000 0.536 64 N N -0.425 118.390 118.700 0.191 0.000 2.508 64 N HA 0.433 5.173 4.740 0.001 0.000 0.264 64 N C -0.044 175.611 175.510 0.242 0.000 1.216 64 N CA -0.024 53.128 53.050 0.170 0.000 0.943 64 N CB 1.363 39.928 38.487 0.130 0.000 1.113 64 N HN 0.113 nan 8.380 nan 0.000 0.447 65 V N 1.044 121.080 119.914 0.204 0.000 2.667 65 V HA 0.586 4.706 4.120 0.001 0.000 0.308 65 V C 0.180 176.425 176.094 0.251 0.000 1.048 65 V CA -0.909 61.547 62.300 0.260 0.000 0.928 65 V CB 1.578 33.527 31.823 0.211 0.000 1.004 65 V HN 0.766 nan 8.190 nan 0.000 0.444 66 A N 2.750 125.755 122.820 0.308 0.000 2.322 66 A HA 0.703 5.023 4.320 0.001 0.000 0.269 66 A C 0.260 178.059 177.584 0.358 0.000 1.094 66 A CA -0.163 52.050 52.037 0.293 0.000 0.807 66 A CB 0.530 19.713 19.000 0.305 0.000 1.047 66 A HN 0.746 nan 8.150 nan 0.000 0.487 67 S N -0.039 115.812 115.700 0.252 0.000 2.509 67 S HA 0.796 5.266 4.470 0.001 0.000 0.297 67 S C -0.814 173.917 174.600 0.218 0.000 1.118 67 S CA -0.281 58.028 58.200 0.182 0.000 1.074 67 S CB 0.785 64.002 63.200 0.030 0.000 1.038 67 S HN 0.860 nan 8.310 nan 0.000 0.498 68 F N 0.089 120.090 119.950 0.085 0.000 2.662 68 F HA 0.796 5.323 4.527 0.001 0.000 0.312 68 F C -0.957 174.736 175.800 -0.178 0.000 1.113 68 F CA -0.970 56.956 58.000 -0.124 0.000 0.951 68 F CB 1.312 40.206 39.000 -0.177 0.000 1.344 68 F HN 0.520 nan 8.300 nan 0.000 0.462 69 E N 0.946 121.097 120.200 -0.082 0.000 2.292 69 E HA 0.525 4.876 4.350 0.001 0.000 0.272 69 E C -1.918 174.584 176.600 -0.164 0.000 0.881 69 E CA -0.651 55.667 56.400 -0.135 0.000 0.754 69 E CB 2.399 31.998 29.700 -0.168 0.000 1.201 69 E HN 0.927 nan 8.360 nan 0.000 0.425 70 T N 3.419 117.960 114.554 -0.022 0.000 2.952 70 T HA 0.540 4.890 4.350 0.001 0.000 0.305 70 T C -1.420 173.356 174.700 0.127 0.000 1.064 70 T CA -0.654 61.503 62.100 0.095 0.000 1.008 70 T CB 0.804 69.859 68.868 0.311 0.000 1.078 70 T HN 0.428 nan 8.240 nan 0.000 0.459 71 R N 3.270 123.919 120.500 0.248 0.000 2.686 71 R HA 0.766 5.106 4.340 0.001 0.000 0.286 71 R C -1.268 175.322 176.300 0.484 0.000 0.969 71 R CA -0.779 55.414 56.100 0.155 0.000 0.898 71 R CB 1.822 32.159 30.300 0.062 0.000 1.183 71 R HN 0.670 nan 8.270 nan 0.000 0.456 72 F N -2.074 118.048 119.950 0.287 0.000 2.713 72 F HA 0.620 5.147 4.527 0.001 0.000 0.311 72 F C -1.134 174.768 175.800 0.171 0.000 1.141 72 F CA -1.024 57.185 58.000 0.349 0.000 0.939 72 F CB 1.771 41.075 39.000 0.507 0.000 1.325 72 F HN 0.206 nan 8.300 nan 0.000 0.453 73 S N 1.500 117.440 115.700 0.400 0.000 2.500 73 S HA 0.814 5.284 4.470 0.001 0.000 0.301 73 S C -1.259 173.484 174.600 0.238 0.000 1.092 73 S CA -0.618 57.666 58.200 0.140 0.000 1.030 73 S CB 1.453 64.694 63.200 0.068 0.000 1.031 73 S HN 0.727 nan 8.310 nan 0.000 0.483 74 F N -0.249 119.755 119.950 0.090 0.000 2.675 74 F HA 0.919 5.446 4.527 0.001 0.000 0.324 74 F C -0.448 175.379 175.800 0.044 0.000 1.106 74 F CA -1.108 56.921 58.000 0.048 0.000 0.970 74 F CB 1.315 40.329 39.000 0.022 0.000 1.385 74 F HN 0.437 nan 8.300 nan 0.000 0.489 75 S N 0.961 116.900 115.700 0.398 0.000 2.572 75 S HA 0.753 5.223 4.470 0.001 0.000 0.274 75 S C -1.555 173.219 174.600 0.289 0.000 1.150 75 S CA -0.537 57.820 58.200 0.262 0.000 0.944 75 S CB 0.959 64.226 63.200 0.112 0.000 1.071 75 S HN 0.656 nan 8.310 nan 0.000 0.479 76 I N 4.048 124.781 120.570 0.272 0.000 2.411 76 I HA 0.475 4.645 4.170 0.001 0.000 0.284 76 I C 0.061 176.208 176.117 0.049 0.000 1.012 76 I CA -0.489 60.884 61.300 0.121 0.000 1.119 76 I CB 1.559 39.675 38.000 0.194 0.000 1.261 76 I HN 0.408 nan 8.210 nan 0.000 0.448 77 R N 5.640 126.123 120.500 -0.028 0.000 2.255 77 R HA 0.417 4.757 4.340 0.001 0.000 0.326 77 R C -0.803 175.445 176.300 -0.088 0.000 0.986 77 R CA -0.504 55.566 56.100 -0.051 0.000 0.847 77 R CB 1.060 31.322 30.300 -0.062 0.000 1.111 77 R HN 0.567 nan 8.270 nan 0.000 0.452 78 Q N 5.233 124.985 119.800 -0.080 0.000 2.509 78 Q HA 0.213 4.553 4.340 0.001 0.000 0.236 78 Q C -1.846 174.045 176.000 -0.182 0.000 1.073 78 Q CA -1.840 53.909 55.803 -0.090 0.000 0.867 78 Q CB 1.895 30.624 28.738 -0.015 0.000 1.181 78 Q HN 0.478 nan 8.270 nan 0.000 0.526 79 P HA -0.074 nan 4.420 nan 0.000 0.222 79 P C -0.485 176.427 177.300 -0.647 0.000 1.153 79 P CA 0.883 63.603 63.100 -0.635 0.000 0.798 79 P CB 0.351 31.428 31.700 -1.038 0.000 0.796 80 F N 0.528 120.486 119.950 0.014 0.000 2.310 80 F HA 0.334 4.861 4.527 0.001 0.000 0.365 80 F C -1.232 174.581 175.800 0.022 0.000 1.080 80 F CA -2.952 55.054 58.000 0.010 0.000 1.187 80 F CB 0.217 39.221 39.000 0.006 0.000 1.465 80 F HN -0.074 nan 8.300 nan 0.000 0.496 81 P HA -0.200 nan 4.420 nan 0.000 0.216 81 P C 0.586 177.943 177.300 0.094 0.000 1.153 81 P CA 1.400 64.548 63.100 0.081 0.000 0.858 81 P CB 0.149 31.874 31.700 0.042 0.000 0.789 82 R N 0.754 121.307 120.500 0.089 0.000 2.532 82 R HA 0.435 4.775 4.340 0.001 0.000 0.295 82 R C -1.977 174.333 176.300 0.016 0.000 0.968 82 R CA -1.703 54.418 56.100 0.036 0.000 0.916 82 R CB -0.703 29.601 30.300 0.007 0.000 1.124 82 R HN 0.152 nan 8.270 nan 0.000 0.463 83 P HA 0.022 nan 4.420 nan 0.000 0.239 83 P C -0.658 176.575 177.300 -0.111 0.000 1.188 83 P CA 0.901 63.882 63.100 -0.199 0.000 0.794 83 P CB -0.010 31.448 31.700 -0.403 0.000 0.937 84 H N -3.417 115.736 119.070 0.138 0.000 3.098 84 H HA 0.330 4.886 4.556 0.001 0.000 0.293 84 H C -3.413 172.059 175.328 0.240 0.000 1.231 84 H CA -1.898 54.258 56.048 0.181 0.000 1.592 84 H CB -0.095 29.805 29.762 0.231 0.000 2.251 84 H HN -0.216 nan 8.280 nan 0.000 0.415 85 P HA 0.455 nan 4.420 nan 0.000 0.272 85 P C -0.765 176.715 177.300 0.301 0.000 1.223 85 P CA 0.033 63.303 63.100 0.283 0.000 0.784 85 P CB 1.122 32.932 31.700 0.184 0.000 0.923 86 A N 1.470 124.432 122.820 0.236 0.000 2.605 86 A HA 0.466 4.786 4.320 0.001 0.000 0.294 86 A C -0.597 177.122 177.584 0.226 0.000 1.062 86 A CA -0.314 51.828 52.037 0.175 0.000 0.682 86 A CB 0.833 19.752 19.000 -0.136 0.000 1.278 86 A HN 0.426 nan 8.150 nan 0.000 0.410 87 D N -0.499 120.043 120.400 0.236 0.000 2.469 87 D HA 0.455 5.095 4.640 0.001 0.000 0.240 87 D C 0.735 177.301 176.300 0.444 0.000 1.087 87 D CA 1.457 55.586 54.000 0.216 0.000 0.876 87 D CB 1.029 41.825 40.800 -0.007 0.000 1.160 87 D HN 1.373 nan 8.370 nan 0.000 0.497 88 G N -0.037 109.035 108.800 0.454 0.000 2.359 88 G HA2 0.310 4.271 3.960 0.001 0.000 0.303 88 G HA3 0.310 4.271 3.960 0.001 0.000 0.303 88 G C -1.958 172.934 174.900 -0.013 0.000 1.293 88 G CA -0.612 44.719 45.100 0.385 0.000 0.964 88 G HN 0.320 nan 8.290 nan 0.000 0.531 89 L N -1.745 119.441 121.223 -0.061 0.000 2.350 89 L HA 1.015 5.355 4.340 0.001 0.000 0.260 89 L C 0.002 176.778 176.870 -0.157 0.000 1.015 89 L CA -1.142 53.602 54.840 -0.160 0.000 0.821 89 L CB 2.052 44.065 42.059 -0.077 0.000 1.370 89 L HN 1.979 nan 8.230 nan 0.000 0.416 90 V N -0.913 118.938 119.914 -0.106 0.000 3.049 90 V HA 0.685 4.805 4.120 0.001 0.000 0.309 90 V C -1.246 174.941 176.094 0.156 0.000 1.148 90 V CA -0.601 61.694 62.300 -0.009 0.000 0.990 90 V CB 1.763 33.436 31.823 -0.249 0.000 1.039 90 V HN 0.991 nan 8.190 nan 0.000 0.430 91 F N 5.823 125.839 119.950 0.110 0.000 2.420 91 F HA 0.925 5.452 4.527 0.001 0.000 0.342 91 F C -0.894 174.983 175.800 0.129 0.000 1.113 91 F CA -1.212 56.720 58.000 -0.112 0.000 1.059 91 F CB 1.541 40.526 39.000 -0.026 0.000 1.128 91 F HN 0.799 nan 8.300 nan 0.000 0.475 92 F N 5.055 124.346 119.950 -1.099 0.000 2.662 92 F HA 0.808 5.335 4.527 0.001 0.000 0.312 92 F C -2.086 173.317 175.800 -0.661 0.000 1.113 92 F CA -2.179 55.448 58.000 -0.622 0.000 0.951 92 F CB 1.041 39.862 39.000 -0.298 0.000 1.344 92 F HN 0.300 nan 8.300 nan 0.000 0.462 93 I N 2.057 122.434 120.570 -0.321 0.000 2.466 93 I HA 0.817 4.988 4.170 0.001 0.000 0.289 93 I C -0.481 175.641 176.117 0.008 0.000 1.026 93 I CA -0.884 60.229 61.300 -0.311 0.000 1.078 93 I CB 1.537 39.468 38.000 -0.116 0.000 1.249 93 I HN 1.054 nan 8.210 nan 0.000 0.429 94 A N 6.879 129.657 122.820 -0.071 0.000 2.583 94 A HA 0.908 5.229 4.320 0.001 0.000 0.289 94 A C -2.984 174.597 177.584 -0.005 0.000 1.151 94 A CA -1.646 50.463 52.037 0.120 0.000 0.695 94 A CB 1.574 20.743 19.000 0.283 0.000 1.290 94 A HN 0.371 nan 8.150 nan 0.000 0.419 95 P HA 0.266 nan 4.420 nan 0.000 0.269 95 P C -2.490 174.743 177.300 -0.112 0.000 1.215 95 P CA -0.725 62.351 63.100 -0.040 0.000 0.780 95 P CB -0.023 31.663 31.700 -0.024 0.000 0.898 96 P HA 0.013 nan 4.420 nan 0.000 0.272 96 P C -0.510 176.721 177.300 -0.115 0.000 1.230 96 P CA 0.044 63.083 63.100 -0.101 0.000 0.788 96 P CB 0.165 31.821 31.700 -0.074 0.000 0.949 97 N N -2.376 116.257 118.700 -0.112 0.000 2.780 97 N HA -0.121 4.619 4.740 0.001 0.000 0.248 97 N C -0.058 175.371 175.510 -0.135 0.000 1.102 97 N CA 0.458 53.446 53.050 -0.103 0.000 0.697 97 N CB -1.772 36.667 38.487 -0.079 0.000 1.028 97 N HN 0.682 nan 8.380 nan 0.000 0.554 98 T N -2.661 111.772 114.554 -0.201 0.000 2.902 98 T HA 0.414 4.765 4.350 0.001 0.000 0.280 98 T C 0.044 174.667 174.700 -0.130 0.000 0.992 98 T CA -0.711 61.213 62.100 -0.293 0.000 1.015 98 T CB 2.089 70.492 68.868 -0.775 0.000 1.044 98 T HN -0.009 nan 8.240 nan 0.000 0.520 99 Q N 0.818 120.591 119.800 -0.045 0.000 2.248 99 Q HA 0.361 4.701 4.340 0.001 0.000 0.263 99 Q C -0.176 175.855 176.000 0.052 0.000 1.007 99 Q CA -0.645 55.162 55.803 0.007 0.000 0.877 99 Q CB 1.512 30.257 28.738 0.012 0.000 1.315 99 Q HN 0.791 nan 8.270 nan 0.000 0.454 100 T N 1.329 115.890 114.554 0.013 0.000 2.908 100 T HA 0.210 4.560 4.350 0.001 0.000 0.301 100 T C 0.584 175.276 174.700 -0.014 0.000 1.019 100 T CA 0.241 62.336 62.100 -0.008 0.000 1.152 100 T CB 0.364 69.213 68.868 -0.031 0.000 0.966 100 T HN 0.643 nan 8.240 nan 0.000 0.540 101 G N 1.803 110.578 108.800 -0.042 0.000 2.509 101 G HA2 0.419 4.380 3.960 0.001 0.000 0.269 101 G HA3 0.419 4.380 3.960 0.001 0.000 0.269 101 G C -0.117 174.731 174.900 -0.088 0.000 1.416 101 G CA -0.592 44.446 45.100 -0.102 0.000 1.052 101 G HN 0.664 nan 8.290 nan 0.000 0.542 102 E N -1.008 119.132 120.200 -0.099 0.000 2.415 102 E HA 0.401 4.751 4.350 0.001 0.000 0.262 102 E C 0.952 177.583 176.600 0.051 0.000 1.038 102 E CA 0.843 57.244 56.400 0.001 0.000 0.921 102 E CB 0.586 30.339 29.700 0.088 0.000 0.950 102 E HN 0.520 nan 8.360 nan 0.000 0.438 103 G N 1.871 110.675 108.800 0.007 0.000 2.582 103 G HA2 0.508 4.469 3.960 0.001 0.000 0.232 103 G HA3 0.508 4.469 3.960 0.001 0.000 0.232 103 G C 0.595 175.438 174.900 -0.095 0.000 1.458 103 G CA -0.100 44.972 45.100 -0.047 0.000 1.062 103 G HN 0.938 nan 8.290 nan 0.000 0.566 104 G N -0.762 107.934 108.800 -0.172 0.000 2.596 104 G HA2 0.023 3.983 3.960 0.001 0.000 0.295 104 G HA3 0.023 3.983 3.960 0.001 0.000 0.295 104 G C 1.496 176.152 174.900 -0.406 0.000 1.240 104 G CA 1.008 45.941 45.100 -0.278 0.000 0.985 104 G HN 1.797 nan 8.290 nan 0.000 0.555 105 G N -1.422 107.083 108.800 -0.493 0.000 2.527 105 G HA2 0.063 4.023 3.960 0.001 0.000 0.219 105 G HA3 0.063 4.023 3.960 0.001 0.000 0.219 105 G C 1.238 175.673 174.900 -0.774 0.000 1.117 105 G CA 1.803 46.563 45.100 -0.566 0.000 0.759 105 G HN 0.602 nan 8.290 nan 0.000 0.556 106 Y N -1.183 118.908 120.300 -0.348 0.000 2.466 106 Y HA 0.321 4.871 4.550 0.001 0.000 0.272 106 Y C 1.076 176.835 175.900 -0.235 0.000 1.169 106 Y CA -1.786 56.160 58.100 -0.258 0.000 1.285 106 Y CB -0.299 38.145 38.460 -0.026 0.000 1.078 106 Y HN 0.164 nan 8.280 nan 0.000 0.523 107 F N -0.817 119.150 119.950 0.030 0.000 2.993 107 F HA -0.312 4.216 4.527 0.001 0.000 0.323 107 F C 1.729 177.433 175.800 -0.161 0.000 0.708 107 F CA 1.078 59.024 58.000 -0.090 0.000 1.007 107 F CB -1.765 37.168 39.000 -0.112 0.000 1.432 107 F HN 0.165 nan 8.300 nan 0.000 0.336 108 G N 0.110 108.910 108.800 0.001 0.000 2.141 108 G HA2 -0.306 3.654 3.960 0.001 0.000 0.242 108 G HA3 -0.306 3.654 3.960 0.001 0.000 0.242 108 G C 0.730 175.515 174.900 -0.193 0.000 0.982 108 G CA 0.413 45.462 45.100 -0.085 0.000 0.662 108 G HN 1.031 nan 8.290 nan 0.000 0.527 109 I N -4.040 116.373 120.570 -0.260 0.000 4.187 109 I HA 0.534 4.704 4.170 0.001 0.000 0.326 109 I C 0.722 176.563 176.117 -0.459 0.000 1.302 109 I CA -0.514 60.491 61.300 -0.491 0.000 1.196 109 I CB 0.385 37.822 38.000 -0.938 0.000 1.095 109 I HN 0.039 nan 8.210 nan 0.000 0.411 110 Y N 3.416 123.463 120.300 -0.423 0.000 2.330 110 Y HA 0.462 5.012 4.550 0.001 0.000 0.336 110 Y C -0.521 175.109 175.900 -0.449 0.000 1.036 110 Y CA -1.640 56.196 58.100 -0.439 0.000 1.125 110 Y CB 1.053 39.270 38.460 -0.405 0.000 1.194 110 Y HN 0.144 nan 8.280 nan 0.000 0.469 111 N N 7.582 125.619 118.700 -1.104 0.000 2.664 111 N HA 0.301 5.041 4.740 0.001 0.000 0.257 111 N C -2.486 172.414 175.510 -1.016 0.000 1.108 111 N CA -1.958 50.591 53.050 -0.835 0.000 0.822 111 N CB 1.681 39.876 38.487 -0.488 0.000 1.199 111 N HN 0.330 nan 8.380 nan 0.000 0.529 112 P HA -0.178 nan 4.420 nan 0.000 0.217 112 P C 1.699 178.779 177.300 -0.367 0.000 1.148 112 P CA 1.228 63.925 63.100 -0.671 0.000 0.828 112 P CB 0.216 31.690 31.700 -0.376 0.000 0.783 113 L N -1.288 119.754 121.223 -0.301 0.000 2.275 113 L HA 0.102 4.442 4.340 0.001 0.000 0.215 113 L C 1.281 178.059 176.870 -0.155 0.000 1.119 113 L CA 2.041 56.772 54.840 -0.182 0.000 0.790 113 L CB -1.607 nan 42.059 nan 0.000 0.919 113 L HN 0.283 nan 8.230 nan 0.000 0.443 114 S N -2.590 112.989 115.700 -0.201 0.000 2.828 114 S HA 0.462 4.932 4.470 0.001 0.000 0.149 114 S C -3.302 171.196 174.600 -0.170 0.000 0.924 114 S CA -0.823 57.302 58.200 -0.126 0.000 1.044 114 S CB 0.019 63.186 63.200 -0.056 0.000 1.595 114 S HN 0.204 nan 8.310 nan 0.000 0.454 115 P HA 0.365 nan 4.420 nan 0.000 0.271 115 P C -0.831 176.429 177.300 -0.066 0.000 1.216 115 P CA -0.048 62.898 63.100 -0.256 0.000 0.771 115 P CB -0.003 31.618 31.700 -0.132 0.000 0.864 116 Y N 1.882 122.234 120.300 0.086 0.000 2.524 116 Y HA 0.729 5.280 4.550 0.001 0.000 0.344 116 Y C -2.608 173.419 175.900 0.210 0.000 1.012 116 Y CA -3.832 54.337 58.100 0.115 0.000 1.068 116 Y CB -0.200 38.319 38.460 0.097 0.000 1.249 116 Y HN 0.247 nan 8.280 nan 0.000 0.468 117 P HA 0.315 nan 4.420 nan 0.000 0.272 117 P C -1.108 176.443 177.300 0.418 0.000 1.230 117 P CA 0.236 63.471 63.100 0.224 0.000 0.788 117 P CB 0.920 32.700 31.700 0.133 0.000 0.949 118 F N -1.627 118.433 119.950 0.183 0.000 2.746 118 F HA 0.510 5.037 4.527 0.001 0.000 0.311 118 F C -2.267 173.617 175.800 0.139 0.000 1.135 118 F CA -1.276 56.846 58.000 0.203 0.000 0.954 118 F CB 0.441 39.625 39.000 0.306 0.000 1.276 118 F HN 0.067 nan 8.300 nan 0.000 0.440 119 V N 2.477 122.605 119.914 0.356 0.000 2.448 119 V HA 0.932 5.053 4.120 0.001 0.000 0.295 119 V C -0.350 175.993 176.094 0.415 0.000 1.025 119 V CA -0.085 62.365 62.300 0.250 0.000 0.859 119 V CB 1.133 33.049 31.823 0.155 0.000 0.988 119 V HN 1.312 nan 8.190 nan 0.000 0.431 120 A N 4.520 127.594 122.820 0.424 0.000 2.539 120 A HA 0.905 5.225 4.320 0.001 0.000 0.296 120 A C -1.350 176.400 177.584 0.278 0.000 1.073 120 A CA -0.572 51.688 52.037 0.373 0.000 0.700 120 A CB 2.194 21.417 19.000 0.372 0.000 1.296 120 A HN 0.601 nan 8.150 nan 0.000 0.405 121 V N 2.406 122.489 119.914 0.280 0.000 2.357 121 V HA 0.445 4.565 4.120 0.001 0.000 0.284 121 V C -0.063 176.009 176.094 -0.037 0.000 1.018 121 V CA -0.358 62.029 62.300 0.146 0.000 0.841 121 V CB 1.101 33.082 31.823 0.263 0.000 0.991 121 V HN 1.023 nan 8.190 nan 0.000 0.437 122 E N 4.057 124.121 120.200 -0.226 0.000 2.212 122 E HA 0.694 5.045 4.350 0.001 0.000 0.270 122 E C -1.621 174.622 176.600 -0.595 0.000 0.956 122 E CA -0.772 55.415 56.400 -0.355 0.000 0.825 122 E CB 1.942 31.468 29.700 -0.291 0.000 1.167 122 E HN 0.407 nan 8.360 nan 0.000 0.400 123 F N 1.309 121.222 119.950 -0.062 0.000 2.552 123 F HA 0.236 4.763 4.527 0.001 0.000 0.369 123 F C -0.360 175.478 175.800 0.064 0.000 1.112 123 F CA -0.932 57.133 58.000 0.108 0.000 1.129 123 F CB 1.274 40.268 39.000 -0.009 0.000 1.360 123 F HN 0.417 nan 8.300 nan 0.000 0.473 124 D N 1.559 122.029 120.400 0.117 0.000 2.295 124 D HA 0.163 4.803 4.640 0.001 0.000 0.248 124 D C 1.026 177.307 176.300 -0.031 0.000 1.154 124 D CA 0.224 54.262 54.000 0.064 0.000 0.857 124 D CB 1.616 42.334 40.800 -0.137 0.000 1.117 124 D HN 0.583 nan 8.370 nan 0.000 0.468 125 T N 0.662 115.301 114.554 0.141 0.000 2.990 125 T HA 0.155 4.506 4.350 0.001 0.000 0.250 125 T C 0.526 175.290 174.700 0.107 0.000 1.041 125 T CA -0.306 61.852 62.100 0.097 0.000 1.010 125 T CB 0.137 69.121 68.868 0.194 0.000 1.003 125 T HN 0.231 nan 8.240 nan 0.000 0.499 126 F N 2.194 122.130 119.950 -0.023 0.000 2.495 126 F HA 0.614 5.141 4.527 0.001 0.000 0.327 126 F C -0.000 175.727 175.800 -0.121 0.000 1.103 126 F CA -1.769 56.174 58.000 -0.095 0.000 0.949 126 F CB 1.708 40.623 39.000 -0.141 0.000 1.142 126 F HN -0.174 nan 8.300 nan 0.000 0.457 127 R N 5.037 125.003 120.500 -0.889 0.000 2.235 127 R HA 0.306 4.646 4.340 0.001 0.000 0.338 127 R C -0.827 175.079 176.300 -0.656 0.000 1.087 127 R CA -0.282 55.473 56.100 -0.576 0.000 0.948 127 R CB -0.232 29.803 30.300 -0.441 0.000 1.099 127 R HN 0.775 nan 8.270 nan 0.000 0.483 128 N N 0.225 118.635 118.700 -0.482 0.000 2.364 128 N HA 0.030 4.771 4.740 0.001 0.000 0.264 128 N C 1.160 176.231 175.510 -0.732 0.000 1.263 128 N CA 0.054 52.654 53.050 -0.749 0.000 0.959 128 N CB 0.722 38.247 38.487 -1.603 0.000 1.204 128 N HN 0.510 nan 8.380 nan 0.000 0.550 129 T N -2.844 111.281 114.554 -0.715 0.000 2.897 129 T HA -0.163 4.188 4.350 0.001 0.000 0.271 129 T C 1.103 175.712 174.700 -0.151 0.000 1.084 129 T CA 1.200 63.107 62.100 -0.321 0.000 1.123 129 T CB -0.463 68.314 68.868 -0.151 0.000 0.865 129 T HN 0.792 nan 8.240 nan 0.000 0.496 130 W N 0.881 122.184 121.300 0.005 0.000 3.278 130 W HA 0.565 5.226 4.660 0.001 0.000 0.308 130 W C -0.743 175.786 176.519 0.016 0.000 1.253 130 W CA -1.463 55.888 57.345 0.009 0.000 1.759 130 W CB -0.156 29.312 29.460 0.013 0.000 1.093 130 W HN -0.116 nan 8.180 nan 0.000 0.648 131 D N 2.375 122.786 120.400 0.018 0.000 2.217 131 D HA 0.332 4.972 4.640 0.001 0.000 0.248 131 D C -1.968 174.356 176.300 0.040 0.000 1.008 131 D CA -1.599 52.475 54.000 0.125 0.000 0.914 131 D CB 1.902 42.794 40.800 0.153 0.000 1.182 131 D HN -0.152 nan 8.370 nan 0.000 0.451 132 P HA 0.142 nan 4.420 nan 0.000 0.301 132 P C -0.494 176.845 177.300 0.065 0.000 1.309 132 P CA -0.629 62.463 63.100 -0.013 0.000 0.782 132 P CB 0.828 32.470 31.700 -0.097 0.000 1.282 133 Q N 0.376 120.202 119.800 0.044 0.000 2.326 133 Q HA 0.046 4.387 4.340 0.001 0.000 0.314 133 Q C -0.544 175.541 176.000 0.142 0.000 1.091 133 Q CA 0.307 56.139 55.803 0.047 0.000 0.974 133 Q CB -0.188 28.564 28.738 0.023 0.000 1.220 133 Q HN 0.298 nan 8.270 nan 0.000 0.398 134 I N 1.150 121.734 120.570 0.023 0.000 2.863 134 I HA 0.646 4.817 4.170 0.001 0.000 0.311 134 I C -2.539 173.480 176.117 -0.162 0.000 1.026 134 I CA -2.942 58.313 61.300 -0.074 0.000 1.077 134 I CB 0.896 38.794 38.000 -0.169 0.000 1.262 134 I HN 0.498 nan 8.210 nan 0.000 0.461 135 P HA 0.373 nan 4.420 nan 0.000 0.276 135 P C -1.326 175.704 177.300 -0.450 0.000 1.252 135 P CA -0.050 62.725 63.100 -0.541 0.000 0.802 135 P CB 0.388 31.491 31.700 -0.995 0.000 1.035 136 H N -1.437 117.556 119.070 -0.129 0.000 3.064 136 H HA 0.481 5.037 4.556 0.001 0.000 0.352 136 H C -1.246 174.285 175.328 0.338 0.000 1.260 136 H CA -0.908 55.223 56.048 0.138 0.000 1.160 136 H CB 0.471 30.284 29.762 0.085 0.000 1.879 136 H HN 0.147 nan 8.280 nan 0.000 0.544 137 I N 1.289 122.161 120.570 0.503 0.000 2.499 137 I HA 0.546 4.716 4.170 0.001 0.000 0.296 137 I C 0.598 176.815 176.117 0.167 0.000 0.992 137 I CA -0.318 61.077 61.300 0.157 0.000 1.297 137 I CB 1.753 39.775 38.000 0.036 0.000 1.410 137 I HN 0.778 nan 8.210 nan 0.000 0.507 138 G N 5.370 114.196 108.800 0.044 0.000 2.706 138 G HA2 0.677 4.637 3.960 0.001 0.000 0.297 138 G HA3 0.677 4.637 3.960 0.001 0.000 0.297 138 G C -1.307 173.620 174.900 0.045 0.000 1.403 138 G CA -0.511 44.642 45.100 0.088 0.000 0.954 138 G HN 0.444 nan 8.290 nan 0.000 0.500 139 I N 1.965 122.576 120.570 0.068 0.000 2.330 139 I HA 0.275 4.445 4.170 0.001 0.000 0.289 139 I C -0.947 175.225 176.117 0.091 0.000 1.001 139 I CA -0.710 60.643 61.300 0.087 0.000 1.193 139 I CB 1.661 39.714 38.000 0.088 0.000 1.345 139 I HN 0.245 nan 8.210 nan 0.000 0.461 140 D N 6.766 127.242 120.400 0.128 0.000 2.278 140 D HA 0.426 5.066 4.640 0.001 0.000 0.245 140 D C -0.620 175.696 176.300 0.026 0.000 1.052 140 D CA -0.259 53.810 54.000 0.114 0.000 0.834 140 D CB 2.851 43.811 40.800 0.267 0.000 1.194 140 D HN 0.041 nan 8.370 nan 0.000 0.481 141 V N 3.304 123.143 119.914 -0.125 0.000 2.380 141 V HA 0.194 4.314 4.120 0.001 0.000 0.286 141 V C 0.389 176.206 176.094 -0.462 0.000 1.015 141 V CA -0.830 61.322 62.300 -0.247 0.000 0.834 141 V CB 0.978 32.729 31.823 -0.120 0.000 1.009 141 V HN 0.526 nan 8.190 nan 0.000 0.428 142 N N 1.526 119.658 118.700 -0.947 0.000 2.857 142 N HA -0.190 4.550 4.740 0.001 0.000 0.242 142 N C 0.197 175.301 175.510 -0.677 0.000 0.983 142 N CA 1.838 54.332 53.050 -0.925 0.000 0.934 142 N CB -0.614 37.645 38.487 -0.381 0.000 1.115 142 N HN 0.890 nan 8.380 nan 0.000 0.593 143 S N -1.642 113.729 115.700 -0.548 0.000 2.570 143 S HA 0.499 4.970 4.470 0.001 0.000 0.270 143 S C 0.133 174.691 174.600 -0.070 0.000 1.149 143 S CA -0.116 57.909 58.200 -0.293 0.000 0.837 143 S CB 1.856 64.873 63.200 -0.306 0.000 1.124 143 S HN -0.019 nan 8.310 nan 0.000 0.465 144 V N 3.479 123.283 119.914 -0.183 0.000 3.623 144 V HA 0.453 4.573 4.120 0.001 0.000 0.271 144 V C 0.599 176.597 176.094 -0.160 0.000 1.248 144 V CA 0.427 62.696 62.300 -0.051 0.000 1.156 144 V CB -0.716 31.033 31.823 -0.123 0.000 0.870 144 V HN 0.680 nan 8.190 nan 0.000 0.453 145 I N 1.615 122.029 120.570 -0.261 0.000 2.276 145 I HA 0.290 4.460 4.170 0.001 0.000 0.290 145 I C 0.582 176.675 176.117 -0.039 0.000 1.109 145 I CA -0.141 61.061 61.300 -0.164 0.000 1.229 145 I CB 0.368 38.239 38.000 -0.214 0.000 1.452 145 I HN 0.197 nan 8.210 nan 0.000 0.497 146 S N 3.891 119.616 115.700 0.041 0.000 2.571 146 S HA -0.094 4.376 4.470 0.001 0.000 0.298 146 S C 1.604 176.212 174.600 0.014 0.000 1.280 146 S CA 0.448 58.675 58.200 0.044 0.000 1.052 146 S CB 0.881 64.121 63.200 0.066 0.000 0.799 146 S HN 0.808 nan 8.310 nan 0.000 0.501 147 T N -0.510 114.052 114.554 0.014 0.000 2.937 147 T HA 0.154 4.505 4.350 0.001 0.000 0.260 147 T C 0.394 175.103 174.700 0.014 0.000 1.051 147 T CA 0.560 62.665 62.100 0.007 0.000 1.141 147 T CB -0.007 68.867 68.868 0.009 0.000 0.879 147 T HN 0.371 nan 8.240 nan 0.000 0.459 148 K N 0.109 120.523 120.400 0.024 0.000 2.469 148 K HA 0.715 5.036 4.320 0.001 0.000 0.254 148 K C -1.407 175.207 176.600 0.022 0.000 0.939 148 K CA -0.417 55.886 56.287 0.026 0.000 0.812 148 K CB 2.600 35.124 32.500 0.040 0.000 1.301 148 K HN 0.075 nan 8.250 nan 0.000 0.433 149 T N 1.052 115.613 114.554 0.011 0.000 2.916 149 T HA 0.615 4.965 4.350 0.001 0.000 0.305 149 T C -1.947 172.780 174.700 0.046 0.000 1.119 149 T CA -0.592 61.504 62.100 -0.006 0.000 1.008 149 T CB 1.467 70.252 68.868 -0.139 0.000 1.129 149 T HN 0.286 nan 8.240 nan 0.000 0.480 150 V N 5.839 125.822 119.914 0.115 0.000 2.733 150 V HA 0.736 4.856 4.120 0.001 0.000 0.306 150 V C -2.636 173.610 176.094 0.253 0.000 1.084 150 V CA -2.316 60.088 62.300 0.173 0.000 0.905 150 V CB 2.603 34.548 31.823 0.202 0.000 1.010 150 V HN 0.694 nan 8.190 nan 0.000 0.424 151 P HA 0.416 nan 4.420 nan 0.000 0.278 151 P C -1.382 176.050 177.300 0.219 0.000 1.238 151 P CA -0.034 63.184 63.100 0.196 0.000 0.794 151 P CB 1.108 32.889 31.700 0.135 0.000 0.955 152 F N -1.511 118.402 119.950 -0.062 0.000 2.631 152 F HA 0.592 5.119 4.527 0.001 0.000 0.308 152 F C -1.174 174.536 175.800 -0.150 0.000 1.097 152 F CA -0.952 56.762 58.000 -0.476 0.000 0.952 152 F CB 0.927 39.354 39.000 -0.956 0.000 1.307 152 F HN 0.034 nan 8.300 nan 0.000 0.450 153 T N 4.480 119.112 114.554 0.130 0.000 2.733 153 T HA 0.448 4.799 4.350 0.001 0.000 0.294 153 T C -0.557 174.259 174.700 0.194 0.000 0.956 153 T CA -0.314 61.852 62.100 0.110 0.000 0.987 153 T CB 0.852 69.826 68.868 0.177 0.000 0.920 153 T HN 0.725 nan 8.240 nan 0.000 0.470 154 L N 3.491 124.746 121.223 0.053 0.000 2.426 154 L HA 0.329 4.669 4.340 0.001 0.000 0.271 154 L C 0.188 176.834 176.870 -0.374 0.000 1.169 154 L CA -0.132 54.716 54.840 0.014 0.000 0.836 154 L CB 0.608 42.776 42.059 0.183 0.000 1.112 154 L HN 0.492 nan 8.230 nan 0.000 0.465 155 D N 3.537 123.424 120.400 -0.855 0.000 2.500 155 D HA 0.071 4.711 4.640 0.001 0.000 0.219 155 D C -0.214 175.951 176.300 -0.224 0.000 1.137 155 D CA -0.229 53.438 54.000 -0.556 0.000 0.946 155 D CB -0.190 40.186 40.800 -0.707 0.000 1.022 155 D HN 0.447 nan 8.370 nan 0.000 0.518 156 N N 2.820 121.446 118.700 -0.123 0.000 2.332 156 N HA 0.014 4.754 4.740 0.001 0.000 0.274 156 N C 1.414 176.902 175.510 -0.037 0.000 1.351 156 N CA 1.581 54.601 53.050 -0.050 0.000 0.875 156 N CB 0.318 38.776 38.487 -0.047 0.000 1.140 156 N HN 0.731 nan 8.380 nan 0.000 0.489 157 G N 1.803 110.600 108.800 -0.006 0.000 2.245 157 G HA2 -0.247 3.714 3.960 0.001 0.000 0.264 157 G HA3 -0.247 3.714 3.960 0.001 0.000 0.264 157 G C 0.643 175.547 174.900 0.008 0.000 0.985 157 G CA 0.585 45.684 45.100 -0.002 0.000 0.625 157 G HN 0.903 nan 8.290 nan 0.000 0.536 158 G N -0.652 108.146 108.800 -0.003 0.000 2.611 158 G HA2 0.534 4.494 3.960 0.001 0.000 0.273 158 G HA3 0.534 4.494 3.960 0.001 0.000 0.273 158 G C 0.113 175.040 174.900 0.044 0.000 1.305 158 G CA -0.356 44.749 45.100 0.010 0.000 1.010 158 G HN 0.630 nan 8.290 nan 0.000 0.509 159 I N 0.450 121.048 120.570 0.047 0.000 2.437 159 I HA 0.509 4.679 4.170 0.001 0.000 0.298 159 I C 0.438 176.541 176.117 -0.023 0.000 0.984 159 I CA -0.544 60.752 61.300 -0.007 0.000 1.214 159 I CB 1.842 39.835 38.000 -0.013 0.000 1.365 159 I HN 0.506 nan 8.210 nan 0.000 0.469 160 A N 6.051 128.674 122.820 -0.329 0.000 2.355 160 A HA 0.649 4.969 4.320 0.001 0.000 0.317 160 A C -0.971 176.239 177.584 -0.624 0.000 1.094 160 A CA -0.748 50.891 52.037 -0.663 0.000 0.764 160 A CB 0.910 19.065 19.000 -1.408 0.000 1.230 160 A HN 0.678 nan 8.150 nan 0.000 0.448 161 N N 0.943 119.350 118.700 -0.488 0.000 2.392 161 N HA 0.541 5.282 4.740 0.001 0.000 0.283 161 N C -1.179 174.092 175.510 -0.398 0.000 1.003 161 N CA -0.187 52.657 53.050 -0.343 0.000 0.892 161 N CB 1.982 40.346 38.487 -0.206 0.000 1.193 161 N HN 0.322 nan 8.380 nan 0.000 0.487 162 V N 1.883 121.526 119.914 -0.453 0.000 2.604 162 V HA 0.498 4.618 4.120 0.001 0.000 0.305 162 V C -0.200 175.627 176.094 -0.445 0.000 1.043 162 V CA -0.776 61.219 62.300 -0.507 0.000 0.888 162 V CB 2.274 33.580 31.823 -0.862 0.000 0.995 162 V HN 0.285 nan 8.190 nan 0.000 0.429 163 V N 5.990 125.743 119.914 -0.268 0.000 2.443 163 V HA 0.530 4.651 4.120 0.001 0.000 0.293 163 V C -0.459 175.536 176.094 -0.164 0.000 1.021 163 V CA -0.299 61.883 62.300 -0.197 0.000 0.848 163 V CB 1.720 33.457 31.823 -0.144 0.000 0.998 163 V HN 0.688 nan 8.190 nan 0.000 0.424 164 I N 4.849 125.333 120.570 -0.143 0.000 2.389 164 I HA 0.550 4.721 4.170 0.001 0.000 0.288 164 I C -0.268 175.742 176.117 -0.178 0.000 0.999 164 I CA -0.522 60.721 61.300 -0.096 0.000 1.129 164 I CB 1.831 39.845 38.000 0.024 0.000 1.288 164 I HN 0.503 nan 8.210 nan 0.000 0.444 165 K N 5.779 125.952 120.400 -0.380 0.000 2.427 165 K HA 0.446 4.767 4.320 0.001 0.000 0.252 165 K C -1.931 174.375 176.600 -0.490 0.000 0.931 165 K CA -0.687 55.283 56.287 -0.528 0.000 0.793 165 K CB 2.190 34.259 32.500 -0.719 0.000 1.211 165 K HN 0.469 nan 8.250 nan 0.000 0.426 166 Y N 2.634 122.494 120.300 -0.732 0.000 2.338 166 Y HA 0.292 4.843 4.550 0.001 0.000 0.333 166 Y C -1.439 174.278 175.900 -0.306 0.000 0.968 166 Y CA -0.983 56.780 58.100 -0.561 0.000 1.123 166 Y CB 1.468 39.329 38.460 -0.998 0.000 1.165 166 Y HN 0.650 nan 8.280 nan 0.000 0.452 167 D N 4.620 124.657 120.400 -0.604 0.000 2.392 167 D HA 0.431 5.072 4.640 0.001 0.000 0.228 167 D C 0.592 176.503 176.300 -0.648 0.000 1.074 167 D CA 0.177 53.915 54.000 -0.438 0.000 0.838 167 D CB 1.689 42.361 40.800 -0.213 0.000 1.067 167 D HN 0.701 nan 8.370 nan 0.000 0.511 168 A N 3.078 125.652 122.820 -0.411 0.000 1.933 168 A HA -0.156 4.164 4.320 0.001 0.000 0.218 168 A C 2.127 179.617 177.584 -0.157 0.000 1.175 168 A CA 1.905 53.803 52.037 -0.231 0.000 0.628 168 A CB -0.715 18.302 19.000 0.028 0.000 0.814 168 A HN 0.640 nan 8.150 nan 0.000 0.444 169 S N -0.322 115.299 115.700 -0.131 0.000 2.382 169 S HA -0.163 4.307 4.470 0.001 0.000 0.228 169 S C 1.798 176.335 174.600 -0.106 0.000 1.027 169 S CA 1.993 60.139 58.200 -0.089 0.000 0.991 169 S CB -1.092 62.065 63.200 -0.071 0.000 0.823 169 S HN 0.834 nan 8.310 nan 0.000 0.469 170 T N -1.984 112.477 114.554 -0.156 0.000 3.022 170 T HA 0.350 4.700 4.350 0.001 0.000 0.250 170 T C 0.532 175.138 174.700 -0.157 0.000 1.060 170 T CA 0.074 62.090 62.100 -0.140 0.000 1.013 170 T CB -0.493 68.288 68.868 -0.145 0.000 0.982 170 T HN 0.452 nan 8.240 nan 0.000 0.508 171 K N 0.624 120.870 120.400 -0.257 0.000 3.281 171 K HA -0.118 4.202 4.320 0.001 0.000 0.295 171 K C -0.535 175.965 176.600 -0.167 0.000 1.233 171 K CA 0.468 56.614 56.287 -0.234 0.000 0.866 171 K CB -2.100 30.381 32.500 -0.032 0.000 1.265 171 K HN 0.555 nan 8.250 nan 0.000 0.482 172 I N 1.622 122.044 120.570 -0.246 0.000 2.342 172 I HA 0.158 4.328 4.170 0.001 0.000 0.291 172 I C 0.083 176.231 176.117 0.051 0.000 1.010 172 I CA -0.911 60.338 61.300 -0.085 0.000 1.308 172 I CB 0.854 38.767 38.000 -0.145 0.000 1.400 172 I HN -0.000 nan 8.210 nan 0.000 0.488 173 L N 8.670 130.027 121.223 0.224 0.000 2.277 173 L HA 0.392 4.732 4.340 0.001 0.000 0.284 173 L C -0.584 176.449 176.870 0.272 0.000 1.028 173 L CA 0.025 55.056 54.840 0.317 0.000 0.835 173 L CB 0.229 42.485 42.059 0.329 0.000 1.215 173 L HN 0.578 nan 8.230 nan 0.000 0.425 174 H N 3.355 122.439 119.070 0.023 0.000 2.489 174 H HA 0.737 5.293 4.556 0.001 0.000 0.343 174 H C -0.644 174.699 175.328 0.024 0.000 1.086 174 H CA -1.282 54.776 56.048 0.016 0.000 1.198 174 H CB 1.592 31.346 29.762 -0.014 0.000 1.490 174 H HN 0.447 nan 8.280 nan 0.000 0.504 175 V N 1.888 121.862 119.914 0.101 0.000 2.715 175 V HA 0.751 4.871 4.120 0.001 0.000 0.310 175 V C -1.012 175.116 176.094 0.057 0.000 1.054 175 V CA -0.759 61.569 62.300 0.047 0.000 0.928 175 V CB 1.740 33.616 31.823 0.088 0.000 1.007 175 V HN 0.661 nan 8.190 nan 0.000 0.437 176 V N 5.500 125.422 119.914 0.014 0.000 2.588 176 V HA 0.594 4.715 4.120 0.001 0.000 0.304 176 V C -0.723 175.357 176.094 -0.024 0.000 1.042 176 V CA -0.492 61.814 62.300 0.011 0.000 0.877 176 V CB 1.503 33.312 31.823 -0.023 0.000 0.996 176 V HN 0.980 nan 8.190 nan 0.000 0.425 177 L N 6.095 127.316 121.223 -0.002 0.000 2.333 177 L HA 0.853 5.193 4.340 0.001 0.000 0.280 177 L C -0.857 175.908 176.870 -0.175 0.000 1.004 177 L CA -0.106 54.655 54.840 -0.131 0.000 0.820 177 L CB 1.788 43.772 42.059 -0.124 0.000 1.247 177 L HN 0.458 nan 8.230 nan 0.000 0.416 178 V N 5.621 125.329 119.914 -0.344 0.000 2.638 178 V HA 0.448 4.569 4.120 0.001 0.000 0.306 178 V C -0.979 174.905 176.094 -0.349 0.000 1.052 178 V CA -0.326 61.827 62.300 -0.246 0.000 0.885 178 V CB 1.739 33.480 31.823 -0.137 0.000 0.999 178 V HN 0.515 nan 8.190 nan 0.000 0.424 179 F N 6.762 126.717 119.950 0.008 0.000 2.300 179 F HA 0.402 4.930 4.527 0.001 0.000 0.364 179 F C -0.989 174.805 175.800 -0.010 0.000 1.090 179 F CA -2.467 55.526 58.000 -0.013 0.000 1.200 179 F CB 1.286 40.325 39.000 0.064 0.000 1.493 179 F HN 0.369 nan 8.300 nan 0.000 0.518 180 P HA -0.228 nan 4.420 nan 0.000 0.217 180 P C 1.466 178.807 177.300 0.069 0.000 1.151 180 P CA 1.483 64.619 63.100 0.060 0.000 0.849 180 P CB 0.363 32.076 31.700 0.022 0.000 0.787 181 S N -0.618 115.132 115.700 0.083 0.000 2.423 181 S HA 0.001 4.472 4.470 0.001 0.000 0.231 181 S C 1.858 176.490 174.600 0.054 0.000 1.014 181 S CA 0.874 59.106 58.200 0.053 0.000 0.965 181 S CB -0.543 62.679 63.200 0.037 0.000 0.785 181 S HN 0.191 nan 8.310 nan 0.000 0.495 182 L N -0.444 120.833 121.223 0.091 0.000 2.638 182 L HA 0.318 4.658 4.340 0.001 0.000 0.232 182 L C 1.623 178.544 176.870 0.085 0.000 1.099 182 L CA 0.329 55.218 54.840 0.082 0.000 0.883 182 L CB -0.266 41.852 42.059 0.097 0.000 1.136 182 L HN 0.399 nan 8.230 nan 0.000 0.492 183 G N 1.506 110.360 108.800 0.091 0.000 2.168 183 G HA2 -0.299 3.661 3.960 0.001 0.000 0.257 183 G HA3 -0.299 3.661 3.960 0.001 0.000 0.257 183 G C 0.396 175.324 174.900 0.047 0.000 0.997 183 G CA 0.599 45.732 45.100 0.055 0.000 0.708 183 G HN 0.413 nan 8.290 nan 0.000 0.520 184 T N -1.096 113.521 114.554 0.106 0.000 2.889 184 T HA 0.717 5.067 4.350 0.001 0.000 0.291 184 T C 0.165 174.832 174.700 -0.055 0.000 0.995 184 T CA -0.606 61.513 62.100 0.031 0.000 1.092 184 T CB 2.368 71.348 68.868 0.185 0.000 0.954 184 T HN 0.495 nan 8.240 nan 0.000 0.506 185 I N 2.310 122.708 120.570 -0.287 0.000 2.466 185 I HA 0.409 4.580 4.170 0.001 0.000 0.289 185 I C -1.253 174.594 176.117 -0.449 0.000 1.026 185 I CA -1.137 60.020 61.300 -0.239 0.000 1.078 185 I CB 1.678 39.602 38.000 -0.128 0.000 1.249 185 I HN 0.658 nan 8.210 nan 0.000 0.429 186 Y N 3.169 123.487 120.300 0.029 0.000 2.409 186 Y HA 0.611 5.161 4.550 0.001 0.000 0.343 186 Y C 0.274 176.200 175.900 0.043 0.000 0.973 186 Y CA -0.756 57.385 58.100 0.068 0.000 1.064 186 Y CB 2.369 40.894 38.460 0.109 0.000 1.207 186 Y HN 0.400 nan 8.280 nan 0.000 0.452 187 T N 4.348 119.015 114.554 0.188 0.000 2.909 187 T HA 0.782 5.132 4.350 0.001 0.000 0.299 187 T C -1.652 173.128 174.700 0.134 0.000 1.073 187 T CA -0.514 61.664 62.100 0.130 0.000 0.999 187 T CB 0.970 69.886 68.868 0.080 0.000 1.098 187 T HN 0.674 nan 8.240 nan 0.000 0.477 188 I N 2.696 123.338 120.570 0.119 0.000 2.841 188 I HA 0.779 4.950 4.170 0.001 0.000 0.298 188 I C -1.622 174.560 176.117 0.108 0.000 1.304 188 I CA -0.554 60.810 61.300 0.107 0.000 1.019 188 I CB 1.855 39.919 38.000 0.108 0.000 1.282 188 I HN 0.948 nan 8.210 nan 0.000 0.432 189 A N 4.365 127.239 122.820 0.090 0.000 2.594 189 A HA 0.815 5.135 4.320 0.001 0.000 0.295 189 A C -1.892 175.734 177.584 0.071 0.000 1.071 189 A CA -0.372 51.723 52.037 0.096 0.000 0.685 189 A CB 1.972 21.012 19.000 0.067 0.000 1.285 189 A HN 0.714 nan 8.150 nan 0.000 0.405 190 D N -0.608 119.841 120.400 0.081 0.000 2.671 190 D HA 0.510 5.150 4.640 0.001 0.000 0.273 190 D C -1.413 174.932 176.300 0.075 0.000 1.264 190 D CA -0.340 53.699 54.000 0.064 0.000 0.788 190 D CB 1.217 42.057 40.800 0.066 0.000 1.324 190 D HN 0.481 nan 8.370 nan 0.000 0.424 191 I N 1.558 122.162 120.570 0.057 0.000 2.315 191 I HA 0.457 4.628 4.170 0.001 0.000 0.291 191 I C -0.583 175.590 176.117 0.092 0.000 1.006 191 I CA -0.691 60.647 61.300 0.064 0.000 1.265 191 I CB 1.386 39.402 38.000 0.026 0.000 1.387 191 I HN 0.065 nan 8.210 nan 0.000 0.475 192 V N 5.390 125.404 119.914 0.167 0.000 2.577 192 V HA 0.248 4.369 4.120 0.001 0.000 0.303 192 V C -0.613 175.600 176.094 0.199 0.000 1.042 192 V CA -0.627 61.768 62.300 0.158 0.000 0.872 192 V CB 2.247 34.168 31.823 0.163 0.000 0.998 192 V HN 0.601 nan 8.190 nan 0.000 0.423 193 D N 4.226 124.679 120.400 0.088 0.000 2.485 193 D HA 0.334 4.974 4.640 0.001 0.000 0.221 193 D C 1.110 177.403 176.300 -0.012 0.000 1.112 193 D CA -0.160 53.875 54.000 0.059 0.000 0.911 193 D CB 1.247 42.041 40.800 -0.010 0.000 1.019 193 D HN 0.445 nan 8.370 nan 0.000 0.516 194 L N 2.830 124.055 121.223 0.003 0.000 2.081 194 L HA -0.182 4.158 4.340 0.001 0.000 0.212 194 L C 2.411 179.151 176.870 -0.216 0.000 1.080 194 L CA 1.052 55.843 54.840 -0.081 0.000 0.754 194 L CB -0.239 41.775 42.059 -0.076 0.000 0.893 194 L HN 0.335 nan 8.230 nan 0.000 0.433 195 K N -0.228 119.937 120.400 -0.392 0.000 2.211 195 K HA -0.239 4.081 4.320 0.001 0.000 0.204 195 K C 2.099 178.318 176.600 -0.635 0.000 1.047 195 K CA 1.263 56.989 56.287 -0.934 0.000 0.935 195 K CB 0.139 32.170 32.500 -0.782 0.000 0.728 195 K HN 0.128 nan 8.250 nan 0.000 0.452 196 Q N -0.566 119.052 119.800 -0.304 0.000 2.398 196 Q HA -0.015 4.325 4.340 0.001 0.000 0.204 196 Q C 1.576 177.521 176.000 -0.093 0.000 0.932 196 Q CA 0.740 56.439 55.803 -0.173 0.000 0.916 196 Q CB 0.869 29.540 28.738 -0.112 0.000 1.024 196 Q HN 0.339 nan 8.270 nan 0.000 0.504 197 V N -3.929 115.940 119.914 -0.074 0.000 3.484 197 V HA 0.398 4.518 4.120 0.001 0.000 0.252 197 V C 0.454 176.574 176.094 0.043 0.000 1.282 197 V CA -0.004 62.285 62.300 -0.020 0.000 1.104 197 V CB 0.278 32.079 31.823 -0.037 0.000 0.868 197 V HN 0.009 nan 8.190 nan 0.000 0.457 198 L N 2.031 123.299 121.223 0.076 0.000 2.322 198 L HA 0.638 4.978 4.340 0.001 0.000 0.269 198 L C -2.383 174.715 176.870 0.381 0.000 1.012 198 L CA -2.122 52.828 54.840 0.184 0.000 0.815 198 L CB 2.246 44.408 42.059 0.172 0.000 1.295 198 L HN 0.047 nan 8.230 nan 0.000 0.438 199 P HA 0.152 nan 4.420 nan 0.000 0.276 199 P C -0.166 177.299 177.300 0.276 0.000 1.261 199 P CA -0.391 62.908 63.100 0.332 0.000 0.800 199 P CB 0.990 32.770 31.700 0.133 0.000 1.066 200 E N -0.400 119.652 120.200 -0.246 0.000 2.085 200 E HA -0.074 4.277 4.350 0.001 0.000 0.194 200 E C 0.295 176.784 176.600 -0.185 0.000 0.994 200 E CA 1.264 57.271 56.400 -0.653 0.000 0.801 200 E CB -0.132 29.083 29.700 -0.808 0.000 0.743 200 E HN 0.345 nan 8.360 nan 0.000 0.453 201 S N 0.166 115.805 115.700 -0.100 0.000 2.451 201 S HA 0.412 4.882 4.470 0.001 0.000 0.301 201 S C -0.293 174.302 174.600 -0.009 0.000 1.116 201 S CA -0.813 57.364 58.200 -0.039 0.000 1.093 201 S CB 1.765 64.934 63.200 -0.053 0.000 1.017 201 S HN 0.160 nan 8.310 nan 0.000 0.482 202 V N 1.500 121.411 119.914 -0.005 0.000 3.156 202 V HA 0.689 4.809 4.120 0.001 0.000 0.310 202 V C -0.895 175.151 176.094 -0.080 0.000 1.234 202 V CA -1.211 61.070 62.300 -0.033 0.000 1.065 202 V CB 1.689 33.504 31.823 -0.014 0.000 1.088 202 V HN 0.787 nan 8.190 nan 0.000 0.451 203 N N -0.593 118.018 118.700 -0.149 0.000 2.319 203 N HA 0.788 5.528 4.740 0.001 0.000 0.305 203 N C -1.150 174.135 175.510 -0.375 0.000 1.103 203 N CA -0.721 52.209 53.050 -0.200 0.000 0.815 203 N CB 2.497 40.864 38.487 -0.200 0.000 1.288 203 N HN 0.914 nan 8.380 nan 0.000 0.493 204 V N -1.389 118.312 119.914 -0.355 0.000 2.769 204 V HA 1.054 5.175 4.120 0.001 0.000 0.312 204 V C 0.289 176.095 176.094 -0.480 0.000 1.061 204 V CA -0.375 61.599 62.300 -0.542 0.000 0.931 204 V CB 1.053 32.647 31.823 -0.382 0.000 1.010 204 V HN 0.847 nan 8.190 nan 0.000 0.433 205 G N 1.919 110.124 108.800 -0.992 0.000 2.335 205 G HA2 0.579 4.539 3.960 0.001 0.000 0.291 205 G HA3 0.579 4.539 3.960 0.001 0.000 0.291 205 G C -1.976 172.355 174.900 -0.949 0.000 1.261 205 G CA -0.668 43.954 45.100 -0.797 0.000 0.871 205 G HN 0.762 nan 8.290 nan 0.000 0.491 206 F N -0.109 119.707 119.950 -0.222 0.000 2.579 206 F HA 0.887 5.414 4.527 0.001 0.000 0.324 206 F C 0.541 176.349 175.800 0.014 0.000 1.058 206 F CA -0.899 57.034 58.000 -0.112 0.000 0.944 206 F CB 2.566 41.372 39.000 -0.322 0.000 1.245 206 F HN 0.549 nan 8.300 nan 0.000 0.477 207 S N 0.445 116.201 115.700 0.092 0.000 2.535 207 S HA 0.888 5.358 4.470 0.001 0.000 0.272 207 S C -1.450 173.086 174.600 -0.107 0.000 1.149 207 S CA -0.246 57.905 58.200 -0.081 0.000 0.888 207 S CB 1.291 64.282 63.200 -0.347 0.000 1.110 207 S HN 1.121 nan 8.310 nan 0.000 0.463 208 A N 2.028 124.771 122.820 -0.129 0.000 2.593 208 A HA 1.055 5.376 4.320 0.001 0.000 0.290 208 A C -0.973 176.490 177.584 -0.203 0.000 1.126 208 A CA -0.227 51.662 52.037 -0.248 0.000 0.695 208 A CB 1.253 19.970 19.000 -0.471 0.000 1.290 208 A HN 1.887 nan 8.150 nan 0.000 0.414 209 A N -0.349 122.305 122.820 -0.277 0.000 2.605 209 A HA 0.846 5.167 4.320 0.001 0.000 0.294 209 A C -0.262 177.302 177.584 -0.034 0.000 1.062 209 A CA 0.210 52.177 52.037 -0.116 0.000 0.682 209 A CB 0.788 19.749 19.000 -0.066 0.000 1.278 209 A HN 2.060 nan 8.150 nan 0.000 0.410 210 T N -0.840 113.739 114.554 0.042 0.000 2.919 210 T HA 0.725 5.075 4.350 0.001 0.000 0.282 210 T C 0.835 175.538 174.700 0.004 0.000 1.020 210 T CA -0.119 62.056 62.100 0.125 0.000 0.994 210 T CB 0.972 69.959 68.868 0.198 0.000 1.180 210 T HN 1.976 nan 8.240 nan 0.000 0.566 211 G N 0.370 109.192 108.800 0.037 0.000 2.187 211 G HA2 0.210 4.171 3.960 0.001 0.000 0.239 211 G HA3 0.210 4.171 3.960 0.001 0.000 0.239 211 G C -0.299 174.509 174.900 -0.153 0.000 1.200 211 G CA -0.069 44.995 45.100 -0.059 0.000 0.888 211 G HN 0.925 nan 8.290 nan 0.000 0.482 212 D N 2.301 122.541 120.400 -0.265 0.000 2.302 212 D HA 0.312 4.952 4.640 0.001 0.000 0.248 212 D C -0.980 175.074 176.300 -0.410 0.000 1.094 212 D CA -1.621 52.178 54.000 -0.336 0.000 0.897 212 D CB 1.446 42.081 40.800 -0.275 0.000 1.200 212 D HN 0.070 nan 8.370 nan 0.000 0.429 213 P HA -0.197 nan 4.420 nan 0.000 0.216 213 P C 1.143 178.306 177.300 -0.229 0.000 1.153 213 P CA 1.392 64.034 63.100 -0.763 0.000 0.858 213 P CB -0.025 31.286 31.700 -0.648 0.000 0.789 214 S N -1.173 114.422 115.700 -0.174 0.000 2.440 214 S HA -0.112 4.358 4.470 0.001 0.000 0.238 214 S C 2.183 176.770 174.600 -0.022 0.000 1.010 214 S CA 1.363 59.519 58.200 -0.074 0.000 0.972 214 S CB -1.828 61.327 63.200 -0.076 0.000 0.774 214 S HN 0.253 nan 8.310 nan 0.000 0.501 215 G N 1.193 109.978 108.800 -0.025 0.000 2.650 215 G HA2 0.063 4.024 3.960 0.001 0.000 0.214 215 G HA3 0.063 4.024 3.960 0.001 0.000 0.214 215 G C 0.413 175.396 174.900 0.139 0.000 1.136 215 G CA -0.040 45.083 45.100 0.038 0.000 0.789 215 G HN 0.579 nan 8.290 nan 0.000 0.536 216 K N -0.567 119.956 120.400 0.205 0.000 3.150 216 K HA -0.144 4.176 4.320 0.001 0.000 0.267 216 K C -0.709 176.009 176.600 0.196 0.000 1.028 216 K CA 0.659 57.092 56.287 0.243 0.000 0.753 216 K CB -1.054 31.521 32.500 0.124 0.000 1.288 216 K HN 0.339 nan 8.250 nan 0.000 0.473 217 Q N 0.110 120.086 119.800 0.294 0.000 2.483 217 Q HA 0.185 4.525 4.340 0.001 0.000 0.245 217 Q C 0.303 176.335 176.000 0.054 0.000 0.902 217 Q CA -0.392 55.476 55.803 0.109 0.000 0.767 217 Q CB 1.401 30.241 28.738 0.169 0.000 1.341 217 Q HN 0.175 nan 8.270 nan 0.000 0.453 218 R N 0.663 120.930 120.500 -0.387 0.000 2.235 218 R HA -0.012 4.328 4.340 0.001 0.000 0.213 218 R C 0.593 176.697 176.300 -0.328 0.000 1.059 218 R CA 0.669 56.365 56.100 -0.674 0.000 0.997 218 R CB 0.409 30.122 30.300 -0.978 0.000 0.884 218 R HN 0.374 nan 8.270 nan 0.000 0.462 219 N N 0.887 119.432 118.700 -0.258 0.000 2.494 219 N HA -0.019 4.721 4.740 0.001 0.000 0.182 219 N C 0.174 175.786 175.510 0.168 0.000 1.076 219 N CA 0.375 53.302 53.050 -0.206 0.000 0.908 219 N CB 0.232 38.596 38.487 -0.206 0.000 0.967 219 N HN 0.085 nan 8.380 nan 0.000 0.449 220 A N 0.502 123.453 122.820 0.218 0.000 3.026 220 A HA 0.341 4.661 4.320 0.001 0.000 0.272 220 A C 0.533 178.280 177.584 0.271 0.000 1.782 220 A CA 0.152 52.380 52.037 0.319 0.000 1.451 220 A CB -0.560 18.614 19.000 0.290 0.000 1.081 220 A HN 0.098 nan 8.150 nan 0.000 0.611 221 T N 0.199 114.937 114.554 0.307 0.000 2.739 221 T HA 0.658 5.008 4.350 0.001 0.000 0.303 221 T C -1.436 173.394 174.700 0.217 0.000 1.389 221 T CA 0.086 62.355 62.100 0.281 0.000 1.001 221 T CB 1.311 70.371 68.868 0.319 0.000 1.436 221 T HN 0.914 nan 8.240 nan 0.000 0.500 222 E N -0.629 119.645 120.200 0.123 0.000 2.421 222 E HA 0.441 4.791 4.350 0.001 0.000 0.278 222 E C -1.312 175.190 176.600 -0.164 0.000 1.141 222 E CA -1.132 55.243 56.400 -0.042 0.000 0.880 222 E CB 0.307 29.958 29.700 -0.081 0.000 1.381 222 E HN 0.744 nan 8.360 nan 0.000 0.436 223 T N -1.526 112.890 114.554 -0.230 0.000 2.918 223 T HA 0.549 4.899 4.350 0.001 0.000 0.283 223 T C -0.522 173.887 174.700 -0.485 0.000 1.001 223 T CA -0.496 61.478 62.100 -0.209 0.000 1.041 223 T CB 0.684 69.503 68.868 -0.082 0.000 1.028 223 T HN 0.572 nan 8.240 nan 0.000 0.511 224 H N 0.224 119.313 119.070 0.032 0.000 2.538 224 H HA 0.351 4.907 4.556 0.001 0.000 0.239 224 H C -1.104 174.207 175.328 -0.028 0.000 1.401 224 H CA -0.761 55.290 56.048 0.005 0.000 1.499 224 H CB 0.305 30.057 29.762 -0.016 0.000 1.624 224 H HN 0.577 nan 8.280 nan 0.000 0.524 225 D N 2.537 122.978 120.400 0.069 0.000 2.198 225 D HA 0.205 4.845 4.640 0.001 0.000 0.245 225 D C 0.171 176.492 176.300 0.036 0.000 1.079 225 D CA -0.426 53.591 54.000 0.028 0.000 0.854 225 D CB 2.213 43.041 40.800 0.045 0.000 1.148 225 D HN 0.307 nan 8.370 nan 0.000 0.456 226 I N 3.369 123.879 120.570 -0.099 0.000 2.328 226 I HA 0.042 4.213 4.170 0.001 0.000 0.287 226 I C 1.226 177.460 176.117 0.195 0.000 1.012 226 I CA -0.460 60.773 61.300 -0.111 0.000 1.195 226 I CB 1.462 39.087 38.000 -0.625 0.000 1.350 226 I HN 0.225 nan 8.210 nan 0.000 0.464 227 L N 4.073 125.460 121.223 0.273 0.000 2.162 227 L HA 0.087 4.427 4.340 0.001 0.000 0.205 227 L C 0.992 178.063 176.870 0.335 0.000 1.086 227 L CA 1.035 56.055 54.840 0.299 0.000 0.778 227 L CB -0.838 41.320 42.059 0.164 0.000 0.928 227 L HN 0.732 nan 8.230 nan 0.000 0.446 228 S N -3.063 112.854 115.700 0.362 0.000 2.570 228 S HA 0.539 5.010 4.470 0.001 0.000 0.270 228 S C -1.946 173.005 174.600 0.585 0.000 1.149 228 S CA -0.738 57.618 58.200 0.261 0.000 0.837 228 S CB 2.563 65.867 63.200 0.173 0.000 1.124 228 S HN 0.142 nan 8.310 nan 0.000 0.465 229 W N 2.041 123.567 121.300 0.377 0.000 3.827 229 W HA 0.637 5.297 4.660 0.001 0.000 0.307 229 W C -1.455 175.386 176.519 0.537 0.000 1.204 229 W CA -0.293 57.413 57.345 0.602 0.000 1.250 229 W CB 1.430 31.407 29.460 0.862 0.000 1.281 229 W HN 1.229 nan 8.180 nan 0.000 0.494 230 S N 5.027 120.913 115.700 0.309 0.000 2.526 230 S HA 0.875 5.345 4.470 0.001 0.000 0.293 230 S C -1.629 172.796 174.600 -0.291 0.000 1.092 230 S CA -0.570 57.562 58.200 -0.112 0.000 0.980 230 S CB 2.338 65.519 63.200 -0.032 0.000 1.048 230 S HN 0.599 nan 8.310 nan 0.000 0.483 231 F N 1.483 120.863 119.950 -0.949 0.000 2.569 231 F HA 0.711 5.238 4.527 0.001 0.000 0.312 231 F C -0.660 174.724 175.800 -0.693 0.000 1.109 231 F CA -0.153 57.313 58.000 -0.890 0.000 0.919 231 F CB 2.180 40.236 39.000 -1.574 0.000 1.211 231 F HN 0.757 nan 8.300 nan 0.000 0.446 232 S N 4.215 119.383 115.700 -0.887 0.000 2.614 232 S HA 0.898 5.369 4.470 0.001 0.000 0.288 232 S C -1.396 172.903 174.600 -0.502 0.000 1.137 232 S CA -0.238 57.658 58.200 -0.506 0.000 0.992 232 S CB 1.140 64.162 63.200 -0.298 0.000 1.026 232 S HN 1.074 nan 8.310 nan 0.000 0.486 233 A N 3.175 125.884 122.820 -0.185 0.000 2.393 233 A HA 0.835 5.155 4.320 0.001 0.000 0.306 233 A C -0.839 176.788 177.584 0.072 0.000 1.050 233 A CA -0.664 51.385 52.037 0.020 0.000 0.724 233 A CB 1.770 20.903 19.000 0.223 0.000 1.248 233 A HN 0.705 nan 8.150 nan 0.000 0.424 234 S N 2.208 117.967 115.700 0.098 0.000 2.605 234 S HA 0.558 5.028 4.470 0.001 0.000 0.308 234 S C -1.008 173.661 174.600 0.114 0.000 1.113 234 S CA -0.494 57.755 58.200 0.081 0.000 1.049 234 S CB 1.361 64.588 63.200 0.044 0.000 1.001 234 S HN 0.703 nan 8.310 nan 0.000 0.480 235 L N 5.995 127.283 121.223 0.108 0.000 2.337 235 L HA 0.480 4.821 4.340 0.001 0.000 0.269 235 L C -2.410 174.512 176.870 0.087 0.000 1.018 235 L CA -2.001 52.911 54.840 0.120 0.000 0.876 235 L CB 1.086 43.222 42.059 0.129 0.000 1.236 235 L HN 0.406 nan 8.230 nan 0.000 0.436 236 P HA 0.229 nan 4.420 nan 0.000 0.268 236 P C 0.271 177.605 177.300 0.057 0.000 1.208 236 P CA 0.630 63.765 63.100 0.058 0.000 0.777 236 P CB 0.895 32.627 31.700 0.052 0.000 0.875 237 G N 0.000 108.826 108.800 0.043 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 237 G CA 0.000 45.123 45.100 0.039 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925