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 2wnq_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHHATNLRGV MAALLTPFDQ QQALDKASLR RLVQFNIQQG IDGLYVGGST DATA SEQUENCE GEAFVQSLSE REQVLEIVAE EAKGKIKLIA HVGCVSTAES QQLAASAKRY DATA SEQUENCE GFDAVSAVTP FYYPFSFEEH CDHYRAIIDS ADGLPMVVYN IPALSGVKLT DATA SEQUENCE LDQINTLVTL PGVGALKQTS GDLYQMEQIR REHPDLVLYN GYDNIFASGL DATA SEQUENCE LAGADGGIGS TYNIMGWRYQ GIVKALKEGD IQTAQKLQTE CNKVIDLLIK DATA SEQUENCE TGVFRGLKTV LHYMDVVSVP LCRKPFGPVD EKYLPELKAL AQQLMQERG 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.426 175.328 0.164 0.000 0.993 -1 H CA 0.000 56.106 56.048 0.097 0.000 1.023 -1 H CB 0.000 29.766 29.762 0.007 0.000 1.292 0 H N 2.531 121.595 119.070 -0.010 0.000 2.325 0 H HA -0.162 4.394 4.556 0.000 0.000 0.293 0 H C 1.307 176.674 175.328 0.066 0.000 1.106 0 H CA 2.251 58.279 56.048 -0.032 0.000 1.247 0 H CB -1.405 28.288 29.762 -0.115 0.000 1.359 0 H HN 0.631 nan 8.280 nan 0.000 0.488 1 H N 0.173 119.167 119.070 -0.127 0.000 2.529 1 H HA 0.404 4.960 4.556 0.001 0.000 0.277 1 H C 1.876 177.205 175.328 0.001 0.000 0.999 1 H CA 0.331 56.297 56.048 -0.137 0.000 1.256 1 H CB 0.322 29.938 29.762 -0.242 0.000 1.402 1 H HN 0.574 nan 8.280 nan 0.000 0.566 2 A N 0.378 123.288 122.820 0.150 0.000 2.308 2 A HA 0.013 4.334 4.320 0.000 0.000 0.217 2 A C 1.980 179.618 177.584 0.090 0.000 1.216 2 A CA 0.221 52.329 52.037 0.118 0.000 0.864 2 A CB -0.333 18.730 19.000 0.103 0.000 0.902 2 A HN 0.234 nan 8.150 nan 0.000 0.499 3 T N 2.419 117.030 114.554 0.094 0.000 2.721 3 T HA -0.222 4.129 4.350 0.000 0.000 0.268 3 T C 1.718 176.458 174.700 0.068 0.000 1.038 3 T CA 1.731 63.873 62.100 0.071 0.000 1.145 3 T CB -0.548 68.368 68.868 0.081 0.000 0.858 3 T HN 0.877 nan 8.240 nan 0.000 0.459 4 N N 1.447 120.194 118.700 0.078 0.000 2.550 4 N HA -0.024 4.717 4.740 0.000 0.000 0.186 4 N C 1.295 176.864 175.510 0.098 0.000 1.110 4 N CA 0.488 53.584 53.050 0.077 0.000 0.912 4 N CB -0.286 38.242 38.487 0.068 0.000 0.968 4 N HN 0.395 nan 8.380 nan 0.000 0.448 5 L N 0.144 121.437 121.223 0.116 0.000 2.607 5 L HA 0.203 4.544 4.340 0.000 0.000 0.228 5 L C 1.085 178.081 176.870 0.210 0.000 1.123 5 L CA -0.375 54.573 54.840 0.181 0.000 0.890 5 L CB 0.008 42.197 42.059 0.218 0.000 1.103 5 L HN 0.034 nan 8.230 nan 0.000 0.468 6 R N 1.270 121.833 120.500 0.105 0.000 2.489 6 R HA 0.418 4.758 4.340 0.000 0.000 0.287 6 R C 0.012 176.413 176.300 0.169 0.000 1.053 6 R CA 0.893 57.037 56.100 0.074 0.000 1.036 6 R CB 0.392 30.704 30.300 0.019 0.000 0.966 6 R HN 0.186 nan 8.270 nan 0.000 0.432 7 G N 1.476 110.431 108.800 0.258 0.000 2.343 7 G HA2 0.104 4.064 3.960 0.000 0.000 0.289 7 G HA3 0.104 4.064 3.960 0.000 0.000 0.289 7 G C -1.774 173.302 174.900 0.294 0.000 1.295 7 G CA -0.765 44.477 45.100 0.237 0.000 0.869 7 G HN 0.453 nan 8.290 nan 0.000 0.522 8 V N 1.982 122.013 119.914 0.194 0.000 2.333 8 V HA 0.608 4.728 4.120 0.000 0.000 0.274 8 V C -0.052 176.118 176.094 0.127 0.000 1.028 8 V CA -0.274 62.110 62.300 0.140 0.000 0.851 8 V CB 1.049 32.839 31.823 -0.055 0.000 1.000 8 V HN 0.597 nan 8.190 nan 0.000 0.456 9 M N 4.468 124.184 119.600 0.192 0.000 2.134 9 M HA 0.555 5.035 4.480 0.000 0.000 0.310 9 M C -0.016 176.373 176.300 0.148 0.000 0.966 9 M CA -0.545 54.819 55.300 0.105 0.000 0.922 9 M CB 1.598 34.158 32.600 -0.067 0.000 1.537 9 M HN 0.576 nan 8.290 nan 0.000 0.424 10 A N 2.861 125.780 122.820 0.164 0.000 2.492 10 A HA 0.604 4.924 4.320 0.000 0.000 0.254 10 A C 0.592 178.157 177.584 -0.032 0.000 1.091 10 A CA -0.320 51.760 52.037 0.072 0.000 0.768 10 A CB 0.083 19.154 19.000 0.118 0.000 1.028 10 A HN 0.934 nan 8.150 nan 0.000 0.498 11 A N 3.300 126.024 122.820 -0.159 0.000 2.410 11 A HA 0.463 4.783 4.320 0.000 0.000 0.292 11 A C 0.154 177.703 177.584 -0.059 0.000 1.232 11 A CA -0.354 51.643 52.037 -0.067 0.000 0.893 11 A CB -0.480 18.424 19.000 -0.161 0.000 1.131 11 A HN 1.083 nan 8.150 nan 0.000 0.530 12 L N 3.277 124.484 121.223 -0.026 0.000 2.490 12 L HA 0.213 4.554 4.340 0.000 0.000 0.274 12 L C 0.045 176.835 176.870 -0.133 0.000 1.201 12 L CA 0.573 55.378 54.840 -0.058 0.000 0.869 12 L CB 0.197 42.231 42.059 -0.041 0.000 1.123 12 L HN 0.622 nan 8.230 nan 0.000 0.484 13 L N 3.662 124.793 121.223 -0.153 0.000 2.456 13 L HA 0.404 4.744 4.340 0.000 0.000 0.257 13 L C 0.379 177.088 176.870 -0.268 0.000 1.162 13 L CA -0.304 54.392 54.840 -0.240 0.000 0.808 13 L CB 0.725 42.660 42.059 -0.206 0.000 1.136 13 L HN 0.545 nan 8.230 nan 0.000 0.466 14 T N 1.750 116.074 114.554 -0.384 0.000 2.893 14 T HA 0.332 4.682 4.350 0.000 0.000 0.324 14 T C -2.491 171.684 174.700 -0.874 0.000 1.082 14 T CA -1.233 60.536 62.100 -0.551 0.000 0.983 14 T CB 1.131 69.660 68.868 -0.565 0.000 1.005 14 T HN 0.236 nan 8.240 nan 0.000 0.475 15 P HA 0.299 nan 4.420 nan 0.000 0.267 15 P C -0.918 176.023 177.300 -0.599 0.000 1.205 15 P CA -0.125 62.680 63.100 -0.491 0.000 0.765 15 P CB 0.251 31.794 31.700 -0.262 0.000 0.828 16 F N 1.173 121.084 119.950 -0.066 0.000 2.563 16 F HA 0.311 4.839 4.527 0.000 0.000 0.316 16 F C 0.924 176.689 175.800 -0.057 0.000 1.076 16 F CA -0.768 57.201 58.000 -0.050 0.000 0.921 16 F CB 0.996 39.974 39.000 -0.036 0.000 1.209 16 F HN 0.271 nan 8.300 nan 0.000 0.462 17 D N -0.170 120.327 120.400 0.161 0.000 2.376 17 D HA 0.103 4.744 4.640 0.000 0.000 0.281 17 D C 0.816 177.141 176.300 0.043 0.000 1.215 17 D CA -0.141 53.895 54.000 0.060 0.000 1.062 17 D CB 0.344 41.168 40.800 0.041 0.000 1.124 17 D HN 0.332 nan 8.370 nan 0.000 0.550 18 Q N -1.479 118.330 119.800 0.015 0.000 2.311 18 Q HA -0.034 4.306 4.340 0.000 0.000 0.203 18 Q C 1.435 177.439 176.000 0.006 0.000 0.954 18 Q CA 0.909 56.715 55.803 0.006 0.000 0.885 18 Q CB 0.006 28.743 28.738 -0.001 0.000 0.963 18 Q HN 0.480 nan 8.270 nan 0.000 0.471 19 Q N -0.047 119.759 119.800 0.009 0.000 2.322 19 Q HA 0.046 4.387 4.340 0.000 0.000 0.203 19 Q C 0.044 176.034 176.000 -0.016 0.000 0.923 19 Q CA 0.039 55.842 55.803 -0.001 0.000 0.949 19 Q CB 0.469 29.210 28.738 0.004 0.000 1.039 19 Q HN 0.117 nan 8.270 nan 0.000 0.496 20 Q N -2.817 116.971 119.800 -0.021 0.000 2.305 20 Q HA -0.245 4.096 4.340 0.000 0.000 0.203 20 Q C -0.083 175.855 176.000 -0.103 0.000 0.663 20 Q CA 1.154 56.901 55.803 -0.094 0.000 1.389 20 Q CB -2.015 26.645 28.738 -0.130 0.000 1.566 20 Q HN 0.497 nan 8.270 nan 0.000 0.755 21 A N 0.564 123.392 122.820 0.013 0.000 2.272 21 A HA 0.577 4.897 4.320 0.000 0.000 0.275 21 A C 0.564 178.291 177.584 0.239 0.000 1.096 21 A CA -0.434 51.647 52.037 0.072 0.000 0.822 21 A CB 0.302 19.332 19.000 0.050 0.000 1.088 21 A HN 0.229 nan 8.150 nan 0.000 0.495 22 L N 0.761 122.135 121.223 0.253 0.000 2.367 22 L HA 0.226 4.567 4.340 0.000 0.000 0.275 22 L C -0.046 176.879 176.870 0.092 0.000 1.129 22 L CA -0.356 54.636 54.840 0.254 0.000 0.839 22 L CB 0.243 42.395 42.059 0.155 0.000 1.133 22 L HN 0.591 nan 8.230 nan 0.000 0.453 23 D N 3.064 123.473 120.400 0.015 0.000 2.467 23 D HA 0.113 4.753 4.640 0.000 0.000 0.220 23 D C 0.668 176.936 176.300 -0.054 0.000 1.103 23 D CA -0.280 53.706 54.000 -0.023 0.000 0.886 23 D CB 1.029 41.803 40.800 -0.043 0.000 1.025 23 D HN 0.491 nan 8.370 nan 0.000 0.514 24 K N 1.795 122.175 120.400 -0.033 0.000 2.155 24 K HA -0.043 4.278 4.320 0.000 0.000 0.203 24 K C 1.644 178.219 176.600 -0.042 0.000 1.052 24 K CA 0.798 57.061 56.287 -0.039 0.000 0.948 24 K CB 0.275 32.759 32.500 -0.026 0.000 0.728 24 K HN 0.304 nan 8.250 nan 0.000 0.448 25 A N 1.054 123.854 122.820 -0.034 0.000 1.935 25 A HA -0.023 4.297 4.320 0.000 0.000 0.214 25 A C 2.209 179.772 177.584 -0.036 0.000 1.178 25 A CA 1.071 53.091 52.037 -0.029 0.000 0.640 25 A CB -0.250 18.738 19.000 -0.020 0.000 0.825 25 A HN 0.100 nan 8.150 nan 0.000 0.447 26 S N -0.295 115.375 115.700 -0.050 0.000 2.368 26 S HA -0.129 4.342 4.470 0.000 0.000 0.225 26 S C 1.850 176.406 174.600 -0.074 0.000 1.030 26 S CA 1.378 59.539 58.200 -0.065 0.000 0.999 26 S CB -0.391 62.758 63.200 -0.084 0.000 0.844 26 S HN 0.455 nan 8.310 nan 0.000 0.459 27 L N 2.043 123.213 121.223 -0.088 0.000 2.013 27 L HA -0.125 4.215 4.340 0.000 0.000 0.212 27 L C 2.231 179.070 176.870 -0.052 0.000 1.073 27 L CA 1.805 56.592 54.840 -0.089 0.000 0.753 27 L CB -0.411 41.589 42.059 -0.097 0.000 0.890 27 L HN 0.175 nan 8.230 nan 0.000 0.432 28 R N -1.284 119.192 120.500 -0.040 0.000 2.115 28 R HA -0.055 4.286 4.340 0.000 0.000 0.226 28 R C 2.285 178.585 176.300 -0.001 0.000 1.100 28 R CA 0.992 57.079 56.100 -0.022 0.000 0.980 28 R CB -0.332 29.955 30.300 -0.022 0.000 0.875 28 R HN 0.340 nan 8.270 nan 0.000 0.445 29 R N 0.283 120.780 120.500 -0.005 0.000 2.159 29 R HA -0.135 4.205 4.340 0.000 0.000 0.237 29 R C 1.879 178.208 176.300 0.049 0.000 1.131 29 R CA 0.951 57.059 56.100 0.014 0.000 0.982 29 R CB -0.186 30.106 30.300 -0.014 0.000 0.868 29 R HN 0.120 nan 8.270 nan 0.000 0.453 30 L N -0.230 121.010 121.223 0.028 0.000 2.202 30 L HA -0.015 4.325 4.340 0.000 0.000 0.205 30 L C 1.953 178.889 176.870 0.109 0.000 1.083 30 L CA 1.143 56.025 54.840 0.070 0.000 0.790 30 L CB -0.020 42.037 42.059 -0.004 0.000 0.942 30 L HN -0.162 nan 8.230 nan 0.000 0.452 31 V N -0.254 119.691 119.914 0.052 0.000 2.407 31 V HA -0.269 3.852 4.120 0.000 0.000 0.248 31 V C 2.631 178.757 176.094 0.054 0.000 1.055 31 V CA 1.471 63.795 62.300 0.040 0.000 1.049 31 V CB -0.684 31.141 31.823 0.004 0.000 0.662 31 V HN 0.468 nan 8.190 nan 0.000 0.455 32 Q N -0.861 118.978 119.800 0.065 0.000 2.046 32 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 32 Q C 2.089 178.150 176.000 0.103 0.000 0.975 32 Q CA 1.671 57.514 55.803 0.067 0.000 0.836 32 Q CB -0.729 28.047 28.738 0.064 0.000 0.896 32 Q HN 0.644 nan 8.270 nan 0.000 0.428 33 F N 2.167 122.124 119.950 0.012 0.000 2.202 33 F HA -0.174 4.354 4.527 0.000 0.000 0.301 33 F C 1.739 177.568 175.800 0.049 0.000 1.082 33 F CA 1.100 59.118 58.000 0.029 0.000 1.313 33 F CB -0.024 38.996 39.000 0.033 0.000 1.024 33 F HN 0.112 nan 8.300 nan 0.000 0.495 34 N N 0.722 119.485 118.700 0.106 0.000 2.216 34 N HA -0.117 4.623 4.740 0.000 0.000 0.183 34 N C 1.930 177.434 175.510 -0.011 0.000 1.017 34 N CA 1.736 54.813 53.050 0.046 0.000 0.861 34 N CB -0.269 38.275 38.487 0.095 0.000 0.986 34 N HN 0.502 nan 8.380 nan 0.000 0.428 35 I N -0.161 120.403 120.570 -0.010 0.000 2.676 35 I HA -0.081 4.090 4.170 0.000 0.000 0.259 35 I C 1.386 177.477 176.117 -0.042 0.000 1.194 35 I CA 1.205 62.496 61.300 -0.016 0.000 1.473 35 I CB -0.417 37.578 38.000 -0.009 0.000 1.096 35 I HN -0.124 nan 8.210 nan 0.000 0.443 36 Q N 0.513 120.261 119.800 -0.086 0.000 2.415 36 Q HA 0.083 4.423 4.340 0.000 0.000 0.206 36 Q C 1.667 177.581 176.000 -0.143 0.000 0.946 36 Q CA 0.304 56.037 55.803 -0.117 0.000 0.951 36 Q CB -0.063 28.586 28.738 -0.148 0.000 1.026 36 Q HN 0.650 nan 8.270 nan 0.000 0.510 37 Q N -0.857 118.881 119.800 -0.104 0.000 2.392 37 Q HA 0.108 4.448 4.340 0.000 0.000 0.203 37 Q C 0.741 176.763 176.000 0.037 0.000 0.917 37 Q CA 0.421 56.215 55.803 -0.015 0.000 0.939 37 Q CB 0.703 29.481 28.738 0.066 0.000 1.063 37 Q HN 0.522 nan 8.270 nan 0.000 0.516 38 G N 1.238 110.042 108.800 0.005 0.000 2.157 38 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 38 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 38 G C 0.103 175.022 174.900 0.031 0.000 0.979 38 G CA -0.059 45.053 45.100 0.019 0.000 0.650 38 G HN 0.312 nan 8.290 nan 0.000 0.529 39 I N 1.583 122.172 120.570 0.032 0.000 2.932 39 I HA 0.121 4.291 4.170 0.000 0.000 0.295 39 I C 1.374 177.516 176.117 0.042 0.000 1.227 39 I CA 0.392 61.714 61.300 0.037 0.000 1.429 39 I CB 0.521 38.550 38.000 0.047 0.000 1.339 39 I HN 0.225 nan 8.210 nan 0.000 0.589 40 D N 5.045 125.478 120.400 0.056 0.000 2.317 40 D HA 0.132 4.772 4.640 0.000 0.000 0.211 40 D C 0.620 176.960 176.300 0.066 0.000 0.966 40 D CA 0.983 55.022 54.000 0.066 0.000 0.876 40 D CB 0.364 41.219 40.800 0.092 0.000 0.927 40 D HN 0.701 nan 8.370 nan 0.000 0.519 41 G N -0.268 108.571 108.800 0.066 0.000 2.320 41 G HA2 0.414 4.374 3.960 0.000 0.000 0.296 41 G HA3 0.414 4.374 3.960 0.000 0.000 0.296 41 G C -2.028 172.911 174.900 0.066 0.000 1.306 41 G CA -0.806 44.331 45.100 0.062 0.000 0.836 41 G HN 0.016 nan 8.290 nan 0.000 0.517 42 L N 0.212 121.476 121.223 0.069 0.000 2.386 42 L HA 0.499 4.840 4.340 0.000 0.000 0.271 42 L C -1.405 175.537 176.870 0.119 0.000 0.993 42 L CA -0.933 53.955 54.840 0.080 0.000 0.819 42 L CB 2.444 44.538 42.059 0.058 0.000 1.294 42 L HN 0.684 nan 8.230 nan 0.000 0.414 43 Y N 3.566 123.838 120.300 -0.047 0.000 2.369 43 Y HA 0.527 5.078 4.550 0.001 0.000 0.337 43 Y C -0.750 175.119 175.900 -0.050 0.000 0.961 43 Y CA -0.544 57.511 58.100 -0.076 0.000 1.186 43 Y CB 1.203 39.539 38.460 -0.208 0.000 1.139 43 Y HN 0.204 nan 8.280 nan 0.000 0.494 44 V N 5.586 125.334 119.914 -0.278 0.000 2.459 44 V HA 0.578 4.698 4.120 0.000 0.000 0.295 44 V C 0.627 176.576 176.094 -0.242 0.000 1.029 44 V CA -0.189 62.023 62.300 -0.146 0.000 0.874 44 V CB 1.131 32.986 31.823 0.054 0.000 0.985 44 V HN 1.026 nan 8.190 nan 0.000 0.438 45 G N 3.364 112.073 108.800 -0.152 0.000 2.136 45 G HA2 -0.134 3.826 3.960 0.000 0.000 0.242 45 G HA3 -0.134 3.826 3.960 0.000 0.000 0.242 45 G C 0.499 175.366 174.900 -0.054 0.000 0.989 45 G CA 0.066 45.099 45.100 -0.111 0.000 0.682 45 G HN 1.322 nan 8.290 nan 0.000 0.522 46 G N -0.602 108.124 108.800 -0.122 0.000 2.553 46 G HA2 0.515 4.475 3.960 0.000 0.000 0.278 46 G HA3 0.515 4.475 3.960 0.000 0.000 0.278 46 G C 1.317 176.075 174.900 -0.237 0.000 1.349 46 G CA 0.915 45.903 45.100 -0.186 0.000 1.037 46 G HN 0.624 nan 8.290 nan 0.000 0.508 47 S N -0.947 114.697 115.700 -0.093 0.000 2.381 47 S HA -0.199 4.271 4.470 0.000 0.000 0.230 47 S C 2.576 177.138 174.600 -0.063 0.000 1.052 47 S CA 2.169 60.425 58.200 0.092 0.000 1.068 47 S CB -0.465 62.973 63.200 0.397 0.000 0.918 47 S HN 0.648 nan 8.310 nan 0.000 0.448 48 T N 0.903 115.374 114.554 -0.137 0.000 2.821 48 T HA -0.030 4.320 4.350 0.000 0.000 0.267 48 T C 1.811 176.121 174.700 -0.650 0.000 1.046 48 T CA 1.232 63.025 62.100 -0.512 0.000 1.139 48 T CB -0.546 68.225 68.868 -0.162 0.000 0.871 48 T HN 0.542 nan 8.240 nan 0.000 0.454 49 G N 0.566 109.157 108.800 -0.350 0.000 2.882 49 G HA2 0.070 4.030 3.960 0.000 0.000 0.206 49 G HA3 0.070 4.030 3.960 0.000 0.000 0.206 49 G C 0.179 174.932 174.900 -0.245 0.000 1.155 49 G CA 0.090 45.018 45.100 -0.286 0.000 0.800 49 G HN 0.603 nan 8.290 nan 0.000 0.524 50 E N -1.872 118.157 120.200 -0.286 0.000 2.513 50 E HA -0.287 4.064 4.350 0.000 0.000 0.257 50 E C 1.652 178.237 176.600 -0.025 0.000 1.098 50 E CA 0.256 56.613 56.400 -0.071 0.000 0.752 50 E CB -1.617 28.120 29.700 0.062 0.000 1.324 50 E HN 0.480 nan 8.360 nan 0.000 0.403 51 A N -0.211 122.471 122.820 -0.230 0.000 1.978 51 A HA -0.146 4.174 4.320 0.000 0.000 0.220 51 A C 1.467 178.966 177.584 -0.141 0.000 1.170 51 A CA 1.602 53.485 52.037 -0.257 0.000 0.636 51 A CB -0.391 18.362 19.000 -0.412 0.000 0.810 51 A HN 0.321 nan 8.150 nan 0.000 0.448 52 F N -0.637 119.436 119.950 0.204 0.000 2.811 52 F HA 0.110 4.638 4.527 0.000 0.000 0.301 52 F C 1.573 177.468 175.800 0.159 0.000 1.151 52 F CA 0.612 58.739 58.000 0.211 0.000 1.412 52 F CB -0.124 39.028 39.000 0.254 0.000 1.113 52 F HN 0.144 nan 8.300 nan 0.000 0.579 53 V N -2.969 117.096 119.914 0.253 0.000 3.085 53 V HA 0.350 4.470 4.120 0.000 0.000 0.345 53 V C 0.026 176.178 176.094 0.096 0.000 1.397 53 V CA -0.295 62.101 62.300 0.160 0.000 1.165 53 V CB -0.852 31.059 31.823 0.146 0.000 1.153 53 V HN 0.140 nan 8.190 nan 0.000 0.495 54 Q N 1.024 120.890 119.800 0.111 0.000 2.359 54 Q HA 0.680 5.020 4.340 0.000 0.000 0.275 54 Q C 0.035 176.081 176.000 0.078 0.000 1.082 54 Q CA -0.363 55.490 55.803 0.084 0.000 0.849 54 Q CB 2.249 31.047 28.738 0.100 0.000 1.377 54 Q HN 0.591 nan 8.270 nan 0.000 0.452 55 S N -0.148 115.587 115.700 0.058 0.000 2.681 55 S HA 0.236 4.706 4.470 0.000 0.000 0.270 55 S C 0.894 175.521 174.600 0.045 0.000 1.209 55 S CA -0.536 57.694 58.200 0.049 0.000 0.988 55 S CB 0.439 63.660 63.200 0.035 0.000 1.006 55 S HN 0.499 nan 8.310 nan 0.000 0.558 56 L N 1.273 122.518 121.223 0.036 0.000 2.017 56 L HA -0.051 4.289 4.340 0.000 0.000 0.208 56 L C 3.033 179.920 176.870 0.029 0.000 1.073 56 L CA 2.120 56.975 54.840 0.026 0.000 0.745 56 L CB -1.434 40.634 42.059 0.015 0.000 0.894 56 L HN 0.938 nan 8.230 nan 0.000 0.432 57 S N -0.529 115.190 115.700 0.031 0.000 2.369 57 S HA -0.291 4.179 4.470 0.000 0.000 0.225 57 S C 1.983 176.607 174.600 0.040 0.000 1.043 57 S CA 1.966 60.188 58.200 0.037 0.000 1.074 57 S CB -0.248 62.970 63.200 0.031 0.000 0.962 57 S HN 0.528 nan 8.310 nan 0.000 0.433 58 E N 0.291 120.516 120.200 0.042 0.000 2.058 58 E HA -0.185 4.166 4.350 0.000 0.000 0.194 58 E C 2.532 179.156 176.600 0.041 0.000 0.997 58 E CA 1.356 57.786 56.400 0.050 0.000 0.801 58 E CB -0.200 29.543 29.700 0.072 0.000 0.746 58 E HN 0.487 nan 8.360 nan 0.000 0.450 59 R N 0.780 121.300 120.500 0.034 0.000 2.091 59 R HA -0.174 4.167 4.340 0.000 0.000 0.238 59 R C 2.280 178.593 176.300 0.021 0.000 1.136 59 R CA 1.545 57.652 56.100 0.012 0.000 0.959 59 R CB -0.187 30.109 30.300 -0.006 0.000 0.856 59 R HN 0.244 nan 8.270 nan 0.000 0.437 60 E N 0.393 120.625 120.200 0.054 0.000 2.110 60 E HA -0.225 4.125 4.350 0.000 0.000 0.193 60 E C 2.143 178.783 176.600 0.067 0.000 0.988 60 E CA 1.067 57.550 56.400 0.138 0.000 0.804 60 E CB 0.028 29.837 29.700 0.181 0.000 0.745 60 E HN 0.389 nan 8.360 nan 0.000 0.458 61 Q N 0.200 120.011 119.800 0.018 0.000 2.050 61 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 61 Q C 2.383 178.346 176.000 -0.061 0.000 0.980 61 Q CA 1.423 57.204 55.803 -0.036 0.000 0.840 61 Q CB -0.025 28.708 28.738 -0.009 0.000 0.898 61 Q HN 0.159 nan 8.270 nan 0.000 0.424 62 V N 1.253 121.151 119.914 -0.028 0.000 2.255 62 V HA -0.296 3.824 4.120 0.000 0.000 0.247 62 V C 2.249 178.340 176.094 -0.004 0.000 1.051 62 V CA 1.708 63.989 62.300 -0.031 0.000 1.018 62 V CB -0.621 31.182 31.823 -0.034 0.000 0.641 62 V HN 0.366 nan 8.190 nan 0.000 0.445 63 L N -0.211 121.034 121.223 0.036 0.000 2.042 63 L HA -0.261 4.079 4.340 0.000 0.000 0.210 63 L C 2.596 179.514 176.870 0.079 0.000 1.076 63 L CA 2.258 57.215 54.840 0.195 0.000 0.749 63 L CB -0.604 41.579 42.059 0.206 0.000 0.893 63 L HN 0.447 nan 8.230 nan 0.000 0.432 64 E N 0.759 120.745 120.200 -0.356 0.000 2.072 64 E HA -0.206 4.144 4.350 0.000 0.000 0.191 64 E C 2.283 178.700 176.600 -0.305 0.000 0.985 64 E CA 1.042 57.009 56.400 -0.721 0.000 0.801 64 E CB -0.037 29.115 29.700 -0.913 0.000 0.750 64 E HN 0.410 nan 8.360 nan 0.000 0.452 65 I N 0.318 120.776 120.570 -0.187 0.000 2.163 65 I HA -0.281 3.889 4.170 0.000 0.000 0.243 65 I C 2.262 178.323 176.117 -0.093 0.000 1.085 65 I CA 0.904 62.135 61.300 -0.115 0.000 1.347 65 I CB -0.175 37.776 38.000 -0.082 0.000 1.044 65 I HN 0.102 nan 8.210 nan 0.000 0.408 66 V N 0.858 120.734 119.914 -0.064 0.000 2.515 66 V HA -0.236 3.885 4.120 0.000 0.000 0.250 66 V C 2.596 178.590 176.094 -0.166 0.000 1.058 66 V CA 1.763 64.022 62.300 -0.068 0.000 1.064 66 V CB -0.836 30.998 31.823 0.019 0.000 0.675 66 V HN 0.491 nan 8.190 nan 0.000 0.461 67 A N -0.483 122.211 122.820 -0.210 0.000 1.968 67 A HA -0.191 4.130 4.320 0.000 0.000 0.217 67 A C 2.159 179.649 177.584 -0.157 0.000 1.169 67 A CA 1.537 53.411 52.037 -0.270 0.000 0.638 67 A CB -0.350 18.535 19.000 -0.192 0.000 0.812 67 A HN 0.589 nan 8.150 nan 0.000 0.446 68 E N -0.220 119.906 120.200 -0.123 0.000 2.038 68 E HA -0.188 4.162 4.350 0.000 0.000 0.195 68 E C 1.972 178.527 176.600 -0.076 0.000 1.000 68 E CA 1.399 57.747 56.400 -0.086 0.000 0.803 68 E CB -0.082 29.571 29.700 -0.079 0.000 0.750 68 E HN 0.552 nan 8.360 nan 0.000 0.448 69 E N -0.339 119.815 120.200 -0.078 0.000 2.112 69 E HA -0.081 4.269 4.350 0.000 0.000 0.190 69 E C 1.644 178.206 176.600 -0.064 0.000 0.979 69 E CA 1.019 57.383 56.400 -0.059 0.000 0.814 69 E CB 0.128 29.800 29.700 -0.047 0.000 0.762 69 E HN 0.233 nan 8.360 nan 0.000 0.460 70 A N 0.926 123.690 122.820 -0.093 0.000 2.013 70 A HA 0.044 4.364 4.320 0.000 0.000 0.204 70 A C 1.268 178.791 177.584 -0.102 0.000 1.262 70 A CA -0.219 51.763 52.037 -0.093 0.000 0.800 70 A CB -0.026 18.910 19.000 -0.107 0.000 0.909 70 A HN 0.027 nan 8.150 nan 0.000 0.472 71 K N 0.668 120.986 120.400 -0.137 0.000 2.364 71 K HA 0.121 4.441 4.320 0.000 0.000 0.265 71 K C 1.065 177.620 176.600 -0.075 0.000 1.189 71 K CA 0.998 57.206 56.287 -0.131 0.000 1.224 71 K CB -0.672 31.754 32.500 -0.124 0.000 0.813 71 K HN 0.827 nan 8.250 nan 0.000 0.490 72 G N 3.926 112.689 108.800 -0.062 0.000 2.424 72 G HA2 -0.288 3.672 3.960 0.000 0.000 0.207 72 G HA3 -0.288 3.672 3.960 0.000 0.000 0.207 72 G C 0.899 175.784 174.900 -0.026 0.000 1.061 72 G CA 0.192 45.271 45.100 -0.035 0.000 0.657 72 G HN 0.591 nan 8.290 nan 0.000 0.508 73 K N 0.555 120.936 120.400 -0.031 0.000 1.973 73 K HA 0.159 4.479 4.320 0.000 0.000 0.212 73 K C 1.437 178.030 176.600 -0.012 0.000 1.047 73 K CA 1.690 57.965 56.287 -0.021 0.000 0.937 73 K CB -0.169 32.316 32.500 -0.025 0.000 0.721 73 K HN 0.750 nan 8.250 nan 0.000 0.440 74 I N -1.194 119.366 120.570 -0.017 0.000 2.740 74 I HA 0.332 4.502 4.170 0.000 0.000 0.303 74 I C -0.593 175.523 176.117 -0.002 0.000 1.044 74 I CA -1.391 59.909 61.300 -0.001 0.000 1.064 74 I CB 1.631 39.633 38.000 0.004 0.000 1.249 74 I HN -0.240 nan 8.210 nan 0.000 0.433 75 K N 4.382 124.798 120.400 0.027 0.000 2.414 75 K HA 0.415 4.735 4.320 0.000 0.000 0.272 75 K C -0.843 175.780 176.600 0.039 0.000 0.993 75 K CA -0.025 56.287 56.287 0.041 0.000 0.964 75 K CB 0.816 33.366 32.500 0.083 0.000 0.925 75 K HN 0.603 nan 8.250 nan 0.000 0.487 76 L N 4.552 125.799 121.223 0.041 0.000 2.372 76 L HA 0.457 4.797 4.340 0.000 0.000 0.273 76 L C -0.341 176.716 176.870 0.311 0.000 0.989 76 L CA -0.552 54.325 54.840 0.062 0.000 0.841 76 L CB 1.057 42.938 42.059 -0.296 0.000 1.225 76 L HN 0.412 nan 8.230 nan 0.000 0.414 77 I N 2.902 123.653 120.570 0.302 0.000 2.378 77 I HA 0.531 4.701 4.170 0.000 0.000 0.291 77 I C 0.285 176.397 176.117 -0.009 0.000 0.992 77 I CA -0.435 60.981 61.300 0.193 0.000 1.154 77 I CB 2.003 40.094 38.000 0.150 0.000 1.315 77 I HN 0.584 nan 8.210 nan 0.000 0.448 78 A N 4.538 127.198 122.820 -0.267 0.000 2.249 78 A HA 0.352 4.672 4.320 0.000 0.000 0.314 78 A C -0.537 176.785 177.584 -0.438 0.000 1.290 78 A CA -0.430 51.241 52.037 -0.609 0.000 0.893 78 A CB -0.055 18.270 19.000 -1.126 0.000 1.165 78 A HN 0.792 nan 8.150 nan 0.000 0.530 79 H N 2.639 121.355 119.070 -0.589 0.000 3.086 79 H HA 0.296 4.852 4.556 0.001 0.000 0.265 79 H C 0.708 175.919 175.328 -0.195 0.000 1.092 79 H CA 0.618 56.448 56.048 -0.363 0.000 1.487 79 H CB 0.827 30.374 29.762 -0.358 0.000 1.514 79 H HN 0.517 nan 8.280 nan 0.000 0.497 80 V N 2.561 122.132 119.914 -0.573 0.000 3.483 80 V HA 0.458 4.578 4.120 0.000 0.000 0.301 80 V C 1.085 176.934 176.094 -0.409 0.000 1.389 80 V CA 0.111 62.156 62.300 -0.426 0.000 1.101 80 V CB -0.226 31.435 31.823 -0.270 0.000 0.971 80 V HN 0.774 nan 8.190 nan 0.000 0.434 81 G N -0.048 108.323 108.800 -0.714 0.000 2.365 81 G HA2 0.409 4.369 3.960 0.000 0.000 0.249 81 G HA3 0.409 4.369 3.960 0.000 0.000 0.249 81 G C -0.274 174.756 174.900 0.216 0.000 1.288 81 G CA 0.366 45.395 45.100 -0.118 0.000 0.887 81 G HN 0.539 nan 8.290 nan 0.000 0.524 82 C N 1.086 120.513 119.300 0.212 0.000 3.161 82 C HA 0.407 4.868 4.460 0.000 0.000 0.330 82 C C 1.850 176.857 174.990 0.029 0.000 1.396 82 C CA -0.564 58.582 59.018 0.212 0.000 1.536 82 C CB 1.501 29.309 27.740 0.113 0.000 1.978 82 C HN 0.561 nan 8.230 nan 0.000 0.454 83 V N 1.235 121.048 119.914 -0.168 0.000 2.261 83 V HA -0.115 4.006 4.120 0.000 0.000 0.246 83 V C 1.400 177.426 176.094 -0.114 0.000 1.047 83 V CA 2.213 64.345 62.300 -0.279 0.000 1.015 83 V CB -0.591 31.066 31.823 -0.277 0.000 0.642 83 V HN 0.902 nan 8.190 nan 0.000 0.446 84 S N -0.179 115.509 115.700 -0.021 0.000 2.533 84 S HA 0.009 4.480 4.470 0.000 0.000 0.282 84 S C 1.335 175.976 174.600 0.069 0.000 1.304 84 S CA 0.262 58.466 58.200 0.007 0.000 1.063 84 S CB 1.178 64.380 63.200 0.003 0.000 0.881 84 S HN 0.526 nan 8.310 nan 0.000 0.493 85 T N 5.190 119.779 114.554 0.059 0.000 2.777 85 T HA -0.029 4.321 4.350 0.000 0.000 0.266 85 T C 2.140 176.769 174.700 -0.118 0.000 1.040 85 T CA 1.270 63.333 62.100 -0.062 0.000 1.141 85 T CB -0.601 68.233 68.868 -0.056 0.000 0.868 85 T HN 0.792 nan 8.240 nan 0.000 0.444 86 A N 1.749 124.528 122.820 -0.069 0.000 1.933 86 A HA -0.130 4.190 4.320 0.000 0.000 0.218 86 A C 2.226 179.772 177.584 -0.064 0.000 1.175 86 A CA 1.485 53.482 52.037 -0.067 0.000 0.628 86 A CB -0.487 18.485 19.000 -0.046 0.000 0.814 86 A HN 0.577 nan 8.150 nan 0.000 0.444 87 E N -0.067 120.106 120.200 -0.046 0.000 2.028 87 E HA -0.110 4.240 4.350 0.000 0.000 0.191 87 E C 2.328 178.890 176.600 -0.063 0.000 0.988 87 E CA 1.296 57.674 56.400 -0.036 0.000 0.799 87 E CB -0.204 29.493 29.700 -0.005 0.000 0.755 87 E HN 0.580 nan 8.360 nan 0.000 0.447 88 S N 1.314 116.965 115.700 -0.082 0.000 2.374 88 S HA -0.261 4.209 4.470 0.000 0.000 0.227 88 S C 1.981 176.487 174.600 -0.157 0.000 1.037 88 S CA 1.300 59.418 58.200 -0.136 0.000 1.024 88 S CB -0.298 62.775 63.200 -0.211 0.000 0.861 88 S HN 0.271 nan 8.310 nan 0.000 0.456 89 Q N 0.658 120.365 119.800 -0.155 0.000 2.084 89 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 89 Q C 2.481 178.415 176.000 -0.110 0.000 0.978 89 Q CA 1.455 57.179 55.803 -0.133 0.000 0.844 89 Q CB -0.217 28.449 28.738 -0.119 0.000 0.898 89 Q HN 0.654 nan 8.270 nan 0.000 0.426 90 Q N 0.780 120.523 119.800 -0.094 0.000 2.030 90 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 90 Q C 2.046 177.984 176.000 -0.103 0.000 0.986 90 Q CA 1.290 57.043 55.803 -0.084 0.000 0.843 90 Q CB -0.113 28.590 28.738 -0.059 0.000 0.904 90 Q HN 0.392 nan 8.270 nan 0.000 0.420 91 L N 0.315 121.473 121.223 -0.108 0.000 2.083 91 L HA -0.155 4.185 4.340 0.000 0.000 0.209 91 L C 2.660 179.425 176.870 -0.175 0.000 1.083 91 L CA 0.870 55.630 54.840 -0.133 0.000 0.752 91 L CB -0.708 41.268 42.059 -0.137 0.000 0.899 91 L HN 0.335 nan 8.230 nan 0.000 0.433 92 A N 0.337 123.060 122.820 -0.162 0.000 1.883 92 A HA -0.211 4.110 4.320 0.000 0.000 0.217 92 A C 2.574 180.070 177.584 -0.148 0.000 1.186 92 A CA 1.937 53.882 52.037 -0.153 0.000 0.624 92 A CB -0.791 18.134 19.000 -0.124 0.000 0.822 92 A HN 0.395 nan 8.150 nan 0.000 0.444 93 A N -0.624 122.112 122.820 -0.139 0.000 1.883 93 A HA -0.101 4.219 4.320 0.000 0.000 0.217 93 A C 2.455 179.911 177.584 -0.214 0.000 1.186 93 A CA 2.195 54.149 52.037 -0.139 0.000 0.624 93 A CB -1.035 17.895 19.000 -0.116 0.000 0.822 93 A HN 0.467 nan 8.150 nan 0.000 0.444 94 S N -0.123 115.415 115.700 -0.270 0.000 2.370 94 S HA -0.120 4.350 4.470 0.000 0.000 0.226 94 S C 2.284 176.492 174.600 -0.655 0.000 1.033 94 S CA 1.317 59.211 58.200 -0.511 0.000 1.011 94 S CB -0.529 62.463 63.200 -0.348 0.000 0.852 94 S HN 0.828 nan 8.310 nan 0.000 0.457 95 A N 1.663 124.284 122.820 -0.331 0.000 1.908 95 A HA -0.182 4.138 4.320 0.000 0.000 0.218 95 A C 2.002 179.587 177.584 0.002 0.000 1.181 95 A CA 2.141 54.059 52.037 -0.197 0.000 0.627 95 A CB -0.536 18.270 19.000 -0.323 0.000 0.818 95 A HN 0.418 nan 8.150 nan 0.000 0.445 96 K N 0.083 120.436 120.400 -0.078 0.000 2.025 96 K HA -0.067 4.254 4.320 0.000 0.000 0.207 96 K C 2.096 178.674 176.600 -0.036 0.000 1.049 96 K CA 1.601 57.875 56.287 -0.022 0.000 0.933 96 K CB -0.389 32.084 32.500 -0.045 0.000 0.714 96 K HN 0.410 nan 8.250 nan 0.000 0.438 97 R N -0.777 119.628 120.500 -0.158 0.000 2.103 97 R HA -0.169 4.171 4.340 0.000 0.000 0.242 97 R C 1.802 178.099 176.300 -0.006 0.000 1.142 97 R CA 1.826 57.834 56.100 -0.153 0.000 0.960 97 R CB -0.464 29.657 30.300 -0.298 0.000 0.858 97 R HN 0.330 nan 8.270 nan 0.000 0.439 98 Y N -0.541 119.826 120.300 0.112 0.000 2.529 98 Y HA 0.219 4.769 4.550 0.000 0.000 0.290 98 Y C 1.301 177.243 175.900 0.072 0.000 1.177 98 Y CA 0.152 58.325 58.100 0.122 0.000 1.305 98 Y CB -0.232 38.367 38.460 0.232 0.000 1.047 98 Y HN 0.242 nan 8.280 nan 0.000 0.522 99 G N 0.336 109.259 108.800 0.205 0.000 2.368 99 G HA2 -0.278 3.683 3.960 0.000 0.000 0.290 99 G HA3 -0.278 3.683 3.960 0.000 0.000 0.290 99 G C -0.411 174.497 174.900 0.013 0.000 1.098 99 G CA -0.511 44.642 45.100 0.089 0.000 1.073 99 G HN 0.160 nan 8.290 nan 0.000 0.511 100 F N -0.151 119.828 119.950 0.048 0.000 2.378 100 F HA 0.429 4.956 4.527 0.000 0.000 0.325 100 F C 1.495 177.310 175.800 0.027 0.000 1.097 100 F CA -0.545 57.476 58.000 0.035 0.000 1.079 100 F CB 0.959 39.975 39.000 0.027 0.000 1.240 100 F HN 0.107 nan 8.300 nan 0.000 0.519 101 D N 0.953 121.464 120.400 0.184 0.000 2.305 101 D HA 0.221 4.861 4.640 0.000 0.000 0.206 101 D C 0.117 176.508 176.300 0.152 0.000 0.974 101 D CA 0.701 54.779 54.000 0.131 0.000 0.871 101 D CB 0.439 41.297 40.800 0.096 0.000 0.947 101 D HN 0.403 nan 8.370 nan 0.000 0.516 102 A N 0.039 122.977 122.820 0.196 0.000 2.612 102 A HA 0.557 4.878 4.320 0.000 0.000 0.293 102 A C -0.884 176.760 177.584 0.100 0.000 1.075 102 A CA -0.660 51.467 52.037 0.150 0.000 0.680 102 A CB 1.387 20.489 19.000 0.170 0.000 1.279 102 A HN -0.046 nan 8.150 nan 0.000 0.411 103 V N -1.908 118.043 119.914 0.062 0.000 3.126 103 V HA 1.019 5.139 4.120 0.000 0.000 0.314 103 V C -0.202 175.939 176.094 0.078 0.000 1.138 103 V CA -0.306 61.989 62.300 -0.010 0.000 1.034 103 V CB 1.538 33.329 31.823 -0.054 0.000 1.075 103 V HN 1.761 nan 8.190 nan 0.000 0.442 104 S N 0.022 115.767 115.700 0.075 0.000 2.547 104 S HA 0.892 5.363 4.470 0.000 0.000 0.270 104 S C -0.946 173.827 174.600 0.288 0.000 1.150 104 S CA 0.117 58.473 58.200 0.261 0.000 0.850 104 S CB 1.609 65.052 63.200 0.405 0.000 1.118 104 S HN 2.261 nan 8.310 nan 0.000 0.461 105 A N 2.201 125.310 122.820 0.480 0.000 2.455 105 A HA 0.749 5.069 4.320 0.000 0.000 0.300 105 A C -0.538 177.458 177.584 0.687 0.000 1.040 105 A CA -0.553 51.758 52.037 0.456 0.000 0.697 105 A CB 1.442 20.550 19.000 0.180 0.000 1.265 105 A HN 1.122 nan 8.150 nan 0.000 0.407 106 V N 2.197 122.575 119.914 0.775 0.000 2.924 106 V HA 0.469 4.589 4.120 0.000 0.000 0.305 106 V C 1.055 177.365 176.094 0.360 0.000 1.073 106 V CA 0.637 63.212 62.300 0.459 0.000 1.098 106 V CB 1.325 33.341 31.823 0.323 0.000 1.000 106 V HN 1.390 nan 8.190 nan 0.000 0.484 107 T N 6.077 120.789 114.554 0.263 0.000 2.871 107 T HA 0.194 4.545 4.350 0.000 0.000 0.296 107 T C -2.366 172.478 174.700 0.241 0.000 0.998 107 T CA -0.918 61.310 62.100 0.212 0.000 1.162 107 T CB 0.510 69.414 68.868 0.060 0.000 0.947 107 T HN 0.697 nan 8.240 nan 0.000 0.536 108 P HA 0.232 nan 4.420 nan 0.000 0.268 108 P C -0.456 177.046 177.300 0.337 0.000 1.204 108 P CA -0.325 62.768 63.100 -0.013 0.000 0.768 108 P CB 0.240 31.567 31.700 -0.621 0.000 0.842 109 F N 1.041 121.123 119.950 0.220 0.000 2.746 109 F HA 0.547 5.074 4.527 0.001 0.000 0.378 109 F C 1.446 177.337 175.800 0.152 0.000 1.165 109 F CA -1.284 56.807 58.000 0.151 0.000 1.089 109 F CB -0.068 38.928 39.000 -0.008 0.000 1.439 109 F HN 0.424 nan 8.300 nan 0.000 0.516 110 Y N -1.248 119.147 120.300 0.158 0.000 2.734 110 Y HA -0.378 4.172 4.550 0.000 0.000 0.481 110 Y C -0.502 175.210 175.900 -0.313 0.000 1.145 110 Y CA 1.616 59.626 58.100 -0.149 0.000 2.851 110 Y CB -1.630 36.588 38.460 -0.403 0.000 1.011 110 Y HN 0.548 nan 8.280 nan 0.000 0.572 111 Y N 3.631 123.855 120.300 -0.126 0.000 2.319 111 Y HA 0.380 4.931 4.550 0.000 0.000 0.328 111 Y C -2.014 173.487 175.900 -0.664 0.000 1.133 111 Y CA -2.484 55.309 58.100 -0.513 0.000 1.265 111 Y CB -0.057 37.907 38.460 -0.827 0.000 1.218 111 Y HN -0.045 nan 8.280 nan 0.000 0.508 112 P HA 0.077 nan 4.420 nan 0.000 0.271 112 P C -1.048 176.090 177.300 -0.271 0.000 1.380 112 P CA 0.152 63.134 63.100 -0.196 0.000 0.992 112 P CB -0.359 31.281 31.700 -0.100 0.000 1.230 113 F N 0.704 120.663 119.950 0.014 0.000 2.377 113 F HA 0.305 4.832 4.527 0.000 0.000 0.328 113 F C 1.570 177.303 175.800 -0.112 0.000 1.094 113 F CA -0.457 57.451 58.000 -0.154 0.000 1.093 113 F CB 0.562 39.287 39.000 -0.457 0.000 1.214 113 F HN 0.143 nan 8.300 nan 0.000 0.518 114 S N 1.906 117.671 115.700 0.109 0.000 2.614 114 S HA 0.116 4.586 4.470 0.000 0.000 0.265 114 S C 0.894 175.647 174.600 0.254 0.000 1.303 114 S CA -0.552 57.745 58.200 0.161 0.000 1.000 114 S CB 0.338 63.607 63.200 0.115 0.000 0.935 114 S HN 0.588 nan 8.310 nan 0.000 0.551 115 F N 1.207 121.292 119.950 0.226 0.000 2.126 115 F HA -0.088 4.439 4.527 0.001 0.000 0.299 115 F C 2.417 178.336 175.800 0.199 0.000 1.096 115 F CA 2.199 60.365 58.000 0.277 0.000 1.255 115 F CB -0.617 38.487 39.000 0.174 0.000 0.997 115 F HN 0.931 nan 8.300 nan 0.000 0.479 116 E N -0.148 120.076 120.200 0.040 0.000 2.110 116 E HA -0.243 4.108 4.350 0.000 0.000 0.193 116 E C 2.086 178.620 176.600 -0.111 0.000 0.988 116 E CA 1.518 57.862 56.400 -0.093 0.000 0.804 116 E CB -0.129 29.578 29.700 0.012 0.000 0.745 116 E HN 0.594 nan 8.360 nan 0.000 0.458 117 E N -0.965 119.186 120.200 -0.083 0.000 2.107 117 E HA -0.165 4.185 4.350 0.000 0.000 0.191 117 E C 1.883 178.346 176.600 -0.228 0.000 0.982 117 E CA 0.949 57.258 56.400 -0.151 0.000 0.809 117 E CB -0.064 29.556 29.700 -0.132 0.000 0.756 117 E HN 0.449 nan 8.360 nan 0.000 0.459 118 H N -0.677 118.351 119.070 -0.070 0.000 2.353 118 H HA -0.126 4.431 4.556 0.001 0.000 0.300 118 H C 2.214 177.563 175.328 0.035 0.000 1.090 118 H CA 1.416 57.442 56.048 -0.036 0.000 1.327 118 H CB -0.062 29.762 29.762 0.103 0.000 1.383 118 H HN 0.189 nan 8.280 nan 0.000 0.508 119 C N 0.402 119.680 119.300 -0.036 0.000 2.453 119 C HA -0.122 4.338 4.460 0.000 0.000 0.277 119 C C 2.362 177.376 174.990 0.039 0.000 1.262 119 C CA 0.848 59.840 59.018 -0.045 0.000 1.718 119 C CB -0.384 27.171 27.740 -0.308 0.000 2.031 119 C HN 0.630 nan 8.230 nan 0.000 0.480 120 D N -0.563 119.824 120.400 -0.021 0.000 2.149 120 D HA -0.158 4.482 4.640 0.000 0.000 0.198 120 D C 1.720 178.014 176.300 -0.011 0.000 0.990 120 D CA 1.573 55.562 54.000 -0.017 0.000 0.839 120 D CB -0.609 40.166 40.800 -0.042 0.000 0.948 120 D HN 0.650 nan 8.370 nan 0.000 0.460 121 H N -0.473 118.509 119.070 -0.145 0.000 2.290 121 H HA -0.193 4.363 4.556 0.000 0.000 0.298 121 H C 1.823 177.028 175.328 -0.204 0.000 1.087 121 H CA 1.874 57.782 56.048 -0.233 0.000 1.291 121 H CB -0.357 29.189 29.762 -0.360 0.000 1.369 121 H HN 0.146 nan 8.280 nan 0.000 0.492 122 Y N 0.438 120.761 120.300 0.037 0.000 2.145 122 Y HA -0.175 4.375 4.550 0.001 0.000 0.286 122 Y C 2.876 178.748 175.900 -0.047 0.000 1.145 122 Y CA 1.717 59.813 58.100 -0.008 0.000 1.148 122 Y CB -0.374 38.116 38.460 0.050 0.000 0.981 122 Y HN 0.128 nan 8.280 nan 0.000 0.507 123 R N -0.308 120.259 120.500 0.113 0.000 2.103 123 R HA -0.220 4.120 4.340 0.000 0.000 0.242 123 R C 2.466 178.762 176.300 -0.007 0.000 1.142 123 R CA 1.341 57.469 56.100 0.046 0.000 0.960 123 R CB -0.633 29.683 30.300 0.026 0.000 0.858 123 R HN 0.370 nan 8.270 nan 0.000 0.439 124 A N 0.976 123.762 122.820 -0.057 0.000 1.873 124 A HA -0.109 4.211 4.320 0.000 0.000 0.215 124 A C 2.151 179.670 177.584 -0.109 0.000 1.186 124 A CA 1.091 53.075 52.037 -0.090 0.000 0.616 124 A CB -0.440 18.486 19.000 -0.123 0.000 0.823 124 A HN 0.171 nan 8.150 nan 0.000 0.442 125 I N -0.252 120.219 120.570 -0.165 0.000 2.151 125 I HA -0.307 3.863 4.170 0.000 0.000 0.243 125 I C 2.328 178.405 176.117 -0.066 0.000 1.080 125 I CA 1.600 62.807 61.300 -0.156 0.000 1.339 125 I CB -0.392 37.479 38.000 -0.215 0.000 1.039 125 I HN 0.305 nan 8.210 nan 0.000 0.409 126 I N 0.508 121.072 120.570 -0.010 0.000 2.208 126 I HA -0.339 3.831 4.170 0.000 0.000 0.245 126 I C 2.310 178.427 176.117 0.001 0.000 1.097 126 I CA 1.567 62.880 61.300 0.021 0.000 1.363 126 I CB -0.469 37.565 38.000 0.058 0.000 1.051 126 I HN 0.274 nan 8.210 nan 0.000 0.413 127 D N 0.505 120.898 120.400 -0.011 0.000 2.149 127 D HA -0.165 4.476 4.640 0.000 0.000 0.198 127 D C 2.226 178.509 176.300 -0.028 0.000 0.990 127 D CA 1.495 55.485 54.000 -0.016 0.000 0.839 127 D CB 0.060 40.847 40.800 -0.022 0.000 0.948 127 D HN 0.180 nan 8.370 nan 0.000 0.460 128 S N -0.546 115.127 115.700 -0.046 0.000 2.428 128 S HA 0.037 4.507 4.470 0.000 0.000 0.230 128 S C 1.960 176.527 174.600 -0.055 0.000 1.014 128 S CA 0.709 58.874 58.200 -0.057 0.000 0.957 128 S CB -0.033 63.119 63.200 -0.079 0.000 0.784 128 S HN 0.431 nan 8.310 nan 0.000 0.499 129 A N 1.165 123.960 122.820 -0.042 0.000 2.119 129 A HA 0.022 4.343 4.320 0.000 0.000 0.217 129 A C 0.927 178.502 177.584 -0.015 0.000 1.153 129 A CA 0.910 52.928 52.037 -0.030 0.000 0.692 129 A CB -0.386 18.607 19.000 -0.011 0.000 0.799 129 A HN 0.374 nan 8.150 nan 0.000 0.458 130 D N -3.104 117.289 120.400 -0.013 0.000 2.699 130 D HA -0.138 4.502 4.640 0.000 0.000 0.239 130 D C 0.937 177.237 176.300 -0.001 0.000 1.136 130 D CA 1.870 55.864 54.000 -0.010 0.000 0.668 130 D CB -1.456 39.332 40.800 -0.020 0.000 1.060 130 D HN 1.334 nan 8.370 nan 0.000 0.429 131 G N -1.514 107.292 108.800 0.010 0.000 2.307 131 G HA2 -0.258 3.703 3.960 0.000 0.000 0.210 131 G HA3 -0.258 3.703 3.960 0.000 0.000 0.210 131 G C 0.121 175.039 174.900 0.029 0.000 1.005 131 G CA -0.033 45.076 45.100 0.015 0.000 0.634 131 G HN 0.465 nan 8.290 nan 0.000 0.496 132 L N 4.352 125.595 121.223 0.034 0.000 2.534 132 L HA 0.352 4.692 4.340 0.000 0.000 0.271 132 L C -1.083 175.829 176.870 0.069 0.000 1.178 132 L CA -1.213 53.660 54.840 0.054 0.000 0.907 132 L CB 0.001 42.093 42.059 0.055 0.000 1.164 132 L HN 0.133 nan 8.230 nan 0.000 0.482 133 P HA 0.043 nan 4.420 nan 0.000 0.268 133 P C -0.651 176.715 177.300 0.110 0.000 1.208 133 P CA -0.494 62.669 63.100 0.106 0.000 0.777 133 P CB 0.621 32.394 31.700 0.121 0.000 0.875 134 M N 2.655 122.323 119.600 0.113 0.000 2.336 134 M HA 0.309 4.789 4.480 0.000 0.000 0.342 134 M C -1.440 174.942 176.300 0.137 0.000 1.128 134 M CA -0.579 54.798 55.300 0.129 0.000 1.016 134 M CB 1.167 33.847 32.600 0.132 0.000 1.665 134 M HN -0.013 nan 8.290 nan 0.000 0.445 135 V N 6.244 126.273 119.914 0.191 0.000 2.304 135 V HA 0.325 4.446 4.120 0.000 0.000 0.269 135 V C -0.336 175.906 176.094 0.247 0.000 1.036 135 V CA -0.868 61.565 62.300 0.222 0.000 0.840 135 V CB 0.769 32.789 31.823 0.328 0.000 1.036 135 V HN 0.727 nan 8.190 nan 0.000 0.466 136 V N 5.932 125.914 119.914 0.114 0.000 2.529 136 V HA 0.070 4.190 4.120 0.000 0.000 0.292 136 V C -0.237 176.012 176.094 0.258 0.000 1.028 136 V CA 0.017 62.364 62.300 0.078 0.000 1.074 136 V CB 0.504 32.158 31.823 -0.282 0.000 0.958 136 V HN 0.713 nan 8.190 nan 0.000 0.481 137 Y N 6.308 126.753 120.300 0.242 0.000 2.328 137 Y HA 0.397 4.947 4.550 -0.000 0.000 0.337 137 Y C -0.002 175.992 175.900 0.156 0.000 0.966 137 Y CA -1.911 56.310 58.100 0.200 0.000 1.136 137 Y CB 1.181 39.820 38.460 0.299 0.000 1.170 137 Y HN 0.727 nan 8.280 nan 0.000 0.470 138 N N 7.760 126.621 118.700 0.269 0.000 2.524 138 N HA 0.365 5.105 4.740 0.000 0.000 0.261 138 N C -1.693 173.794 175.510 -0.039 0.000 0.998 138 N CA -0.248 52.831 53.050 0.048 0.000 0.915 138 N CB 0.672 39.188 38.487 0.047 0.000 1.187 138 N HN 0.794 nan 8.380 nan 0.000 0.507 139 I N 5.687 126.151 120.570 -0.177 0.000 2.714 139 I HA 0.367 4.538 4.170 0.000 0.000 0.276 139 I C -2.218 173.834 176.117 -0.108 0.000 1.196 139 I CA -2.354 58.845 61.300 -0.168 0.000 1.068 139 I CB 1.704 39.540 38.000 -0.274 0.000 1.291 139 I HN 0.406 nan 8.210 nan 0.000 0.530 140 P HA -0.132 nan 4.420 nan 0.000 0.216 140 P C 1.522 178.818 177.300 -0.006 0.000 1.150 140 P CA 1.484 64.575 63.100 -0.015 0.000 0.837 140 P CB 0.247 31.955 31.700 0.013 0.000 0.786 141 A N -0.817 122.020 122.820 0.029 0.000 1.940 141 A HA -0.145 4.175 4.320 0.000 0.000 0.219 141 A C 2.148 179.726 177.584 -0.009 0.000 1.176 141 A CA 1.536 53.597 52.037 0.040 0.000 0.631 141 A CB -1.332 17.740 19.000 0.120 0.000 0.814 141 A HN 0.136 nan 8.150 nan 0.000 0.446 142 L N -0.697 120.500 121.223 -0.045 0.000 2.425 142 L HA -0.012 4.328 4.340 0.000 0.000 0.215 142 L C 2.798 179.552 176.870 -0.193 0.000 1.065 142 L CA 1.141 55.917 54.840 -0.108 0.000 0.842 142 L CB -0.439 41.558 42.059 -0.104 0.000 1.033 142 L HN 0.567 nan 8.230 nan 0.000 0.474 143 S N 0.017 115.607 115.700 -0.183 0.000 2.423 143 S HA -0.060 4.410 4.470 0.000 0.000 0.231 143 S C 1.744 176.322 174.600 -0.037 0.000 1.014 143 S CA 0.923 59.027 58.200 -0.159 0.000 0.965 143 S CB -0.215 62.933 63.200 -0.087 0.000 0.785 143 S HN 0.534 nan 8.310 nan 0.000 0.495 144 G N 0.221 108.998 108.800 -0.038 0.000 2.189 144 G HA2 -0.246 3.714 3.960 0.000 0.000 0.267 144 G HA3 -0.246 3.714 3.960 0.000 0.000 0.267 144 G C 0.076 174.987 174.900 0.018 0.000 0.975 144 G CA 0.271 45.363 45.100 -0.014 0.000 0.644 144 G HN 0.807 nan 8.290 nan 0.000 0.537 145 V N 0.989 120.921 119.914 0.030 0.000 2.406 145 V HA 0.453 4.573 4.120 0.000 0.000 0.272 145 V C 0.378 176.479 176.094 0.011 0.000 1.043 145 V CA -0.140 62.187 62.300 0.045 0.000 0.915 145 V CB 1.457 33.304 31.823 0.039 0.000 0.988 145 V HN 0.301 nan 8.190 nan 0.000 0.466 146 K N 6.442 126.854 120.400 0.021 0.000 2.530 146 K HA 0.523 4.843 4.320 0.000 0.000 0.230 146 K C -1.057 175.543 176.600 -0.000 0.000 1.002 146 K CA -0.413 55.879 56.287 0.008 0.000 1.014 146 K CB 1.310 33.817 32.500 0.011 0.000 1.286 146 K HN 0.503 nan 8.250 nan 0.000 0.480 147 L N 2.169 123.382 121.223 -0.017 0.000 2.350 147 L HA 0.225 4.565 4.340 0.000 0.000 0.275 147 L C 1.165 177.992 176.870 -0.071 0.000 1.099 147 L CA -0.436 54.375 54.840 -0.047 0.000 0.808 147 L CB 1.022 43.058 42.059 -0.038 0.000 1.149 147 L HN 0.596 nan 8.230 nan 0.000 0.442 148 T N -0.747 113.736 114.554 -0.118 0.000 2.726 148 T HA 0.081 4.432 4.350 0.000 0.000 0.294 148 T C 0.961 175.589 174.700 -0.120 0.000 1.013 148 T CA -0.645 61.388 62.100 -0.113 0.000 0.996 148 T CB 0.833 69.621 68.868 -0.133 0.000 1.016 148 T HN 0.455 nan 8.240 nan 0.000 0.529 149 L N 0.575 121.739 121.223 -0.098 0.000 2.046 149 L HA 0.004 4.344 4.340 0.000 0.000 0.208 149 L C 1.969 178.792 176.870 -0.079 0.000 1.077 149 L CA 1.910 56.698 54.840 -0.087 0.000 0.747 149 L CB -1.195 40.807 42.059 -0.094 0.000 0.896 149 L HN 0.687 nan 8.230 nan 0.000 0.432 150 D N -0.823 119.518 120.400 -0.099 0.000 2.117 150 D HA -0.204 4.437 4.640 0.000 0.000 0.197 150 D C 2.207 178.411 176.300 -0.161 0.000 0.987 150 D CA 1.212 55.155 54.000 -0.094 0.000 0.829 150 D CB -0.107 40.636 40.800 -0.095 0.000 0.961 150 D HN 0.506 nan 8.370 nan 0.000 0.460 151 Q N -0.107 119.484 119.800 -0.348 0.000 2.124 151 Q HA -0.054 4.287 4.340 0.000 0.000 0.202 151 Q C 2.365 178.261 176.000 -0.173 0.000 0.977 151 Q CA 0.703 56.072 55.803 -0.722 0.000 0.850 151 Q CB 0.007 28.129 28.738 -1.026 0.000 0.901 151 Q HN 0.334 nan 8.270 nan 0.000 0.429 152 I N 0.916 121.432 120.570 -0.090 0.000 2.394 152 I HA -0.246 3.924 4.170 0.000 0.000 0.251 152 I C 1.621 177.748 176.117 0.017 0.000 1.136 152 I CA 0.587 61.881 61.300 -0.010 0.000 1.425 152 I CB -0.150 37.827 38.000 -0.037 0.000 1.079 152 I HN 0.220 nan 8.210 nan 0.000 0.425 153 N N 0.170 118.906 118.700 0.060 0.000 2.216 153 N HA -0.109 4.632 4.740 0.000 0.000 0.183 153 N C 1.846 177.455 175.510 0.165 0.000 1.017 153 N CA 1.524 54.679 53.050 0.174 0.000 0.861 153 N CB -0.561 38.054 38.487 0.212 0.000 0.986 153 N HN 0.257 nan 8.380 nan 0.000 0.428 154 T N 2.036 116.691 114.554 0.168 0.000 2.746 154 T HA -0.001 4.349 4.350 0.000 0.000 0.267 154 T C 2.152 176.976 174.700 0.205 0.000 1.039 154 T CA 0.518 62.755 62.100 0.229 0.000 1.142 154 T CB -0.260 68.834 68.868 0.377 0.000 0.866 154 T HN 0.110 nan 8.240 nan 0.000 0.444 155 L N 1.337 122.701 121.223 0.234 0.000 1.989 155 L HA -0.121 4.219 4.340 0.000 0.000 0.211 155 L C 2.699 179.543 176.870 -0.042 0.000 1.071 155 L CA 1.438 56.324 54.840 0.077 0.000 0.749 155 L CB -0.544 41.552 42.059 0.062 0.000 0.890 155 L HN 0.267 nan 8.230 nan 0.000 0.431 156 V N -3.806 116.066 119.914 -0.071 0.000 3.141 156 V HA -0.106 4.014 4.120 0.000 0.000 0.265 156 V C 1.878 178.002 176.094 0.050 0.000 1.126 156 V CA 1.661 63.887 62.300 -0.123 0.000 1.141 156 V CB -1.092 30.522 31.823 -0.348 0.000 0.743 156 V HN 0.629 nan 8.190 nan 0.000 0.492 157 T N -2.088 112.512 114.554 0.076 0.000 3.069 157 T HA 0.410 4.761 4.350 0.000 0.000 0.252 157 T C 0.480 175.218 174.700 0.064 0.000 1.053 157 T CA -0.327 61.834 62.100 0.102 0.000 0.964 157 T CB -0.467 68.472 68.868 0.118 0.000 1.005 157 T HN 0.416 nan 8.240 nan 0.000 0.532 158 L N 3.139 124.393 121.223 0.052 0.000 2.490 158 L HA 0.264 4.604 4.340 0.000 0.000 0.274 158 L C -1.913 174.989 176.870 0.053 0.000 1.201 158 L CA -1.930 52.937 54.840 0.045 0.000 0.869 158 L CB -0.093 41.986 42.059 0.033 0.000 1.123 158 L HN 0.038 nan 8.230 nan 0.000 0.484 159 P HA 0.005 nan 4.420 nan 0.000 0.264 159 P C 0.784 178.129 177.300 0.076 0.000 1.193 159 P CA 0.763 63.900 63.100 0.063 0.000 0.763 159 P CB 0.934 32.667 31.700 0.054 0.000 0.810 160 G N 1.680 110.539 108.800 0.099 0.000 2.234 160 G HA2 -0.218 3.742 3.960 0.000 0.000 0.235 160 G HA3 -0.218 3.742 3.960 0.000 0.000 0.235 160 G C -0.020 174.946 174.900 0.110 0.000 0.997 160 G CA -0.079 45.084 45.100 0.106 0.000 0.623 160 G HN 0.544 nan 8.290 nan 0.000 0.514 161 V N 1.532 121.507 119.914 0.101 0.000 2.521 161 V HA 0.536 4.656 4.120 0.000 0.000 0.286 161 V C 1.496 177.680 176.094 0.150 0.000 1.034 161 V CA 1.187 63.540 62.300 0.089 0.000 1.045 161 V CB 1.262 33.102 31.823 0.029 0.000 0.974 161 V HN 0.778 nan 8.190 nan 0.000 0.480 162 G N 2.969 111.834 108.800 0.108 0.000 3.274 162 G HA2 0.630 4.590 3.960 0.000 0.000 0.250 162 G HA3 0.630 4.590 3.960 0.000 0.000 0.250 162 G C 0.149 175.023 174.900 -0.044 0.000 1.024 162 G CA 0.682 45.845 45.100 0.105 0.000 0.840 162 G HN 1.057 nan 8.290 nan 0.000 0.522 163 A N -0.317 122.460 122.820 -0.072 0.000 2.605 163 A HA 0.672 4.992 4.320 0.000 0.000 0.294 163 A C -2.277 175.248 177.584 -0.098 0.000 1.062 163 A CA -0.571 51.383 52.037 -0.138 0.000 0.682 163 A CB 1.663 20.639 19.000 -0.040 0.000 1.278 163 A HN 0.580 nan 8.150 nan 0.000 0.410 164 L N 0.888 122.023 121.223 -0.145 0.000 2.333 164 L HA 0.652 4.993 4.340 0.000 0.000 0.280 164 L C -0.094 176.795 176.870 0.032 0.000 1.004 164 L CA -0.351 54.452 54.840 -0.063 0.000 0.820 164 L CB 1.444 43.426 42.059 -0.129 0.000 1.247 164 L HN 0.694 nan 8.230 nan 0.000 0.416 165 K N 3.680 124.163 120.400 0.139 0.000 2.262 165 K HA 0.329 4.650 4.320 0.000 0.000 0.282 165 K C -0.678 175.983 176.600 0.102 0.000 1.066 165 K CA -0.374 55.994 56.287 0.135 0.000 0.901 165 K CB 0.744 33.227 32.500 -0.029 0.000 1.089 165 K HN 0.672 nan 8.250 nan 0.000 0.476 166 Q N 3.298 123.120 119.800 0.037 0.000 2.563 166 Q HA 0.170 4.511 4.340 0.000 0.000 0.232 166 Q C -1.295 174.659 176.000 -0.077 0.000 1.106 166 Q CA -0.270 55.530 55.803 -0.005 0.000 0.913 166 Q CB 1.004 29.731 28.738 -0.018 0.000 1.175 166 Q HN 0.521 nan 8.270 nan 0.000 0.540 167 T N 1.990 116.471 114.554 -0.121 0.000 3.579 167 T HA 0.423 4.773 4.350 0.000 0.000 0.328 167 T C -0.741 173.673 174.700 -0.475 0.000 1.481 167 T CA -0.226 61.612 62.100 -0.437 0.000 1.144 167 T CB -0.006 68.656 68.868 -0.342 0.000 1.205 167 T HN 0.386 nan 8.240 nan 0.000 0.812 168 S N 0.658 116.197 115.700 -0.268 0.000 2.541 168 S HA 0.612 5.082 4.470 0.000 0.000 0.271 168 S C 0.986 175.786 174.600 0.333 0.000 1.133 168 S CA -0.528 57.740 58.200 0.113 0.000 0.876 168 S CB 1.475 64.712 63.200 0.061 0.000 1.105 168 S HN 0.512 nan 8.310 nan 0.000 0.470 169 G N 1.281 110.330 108.800 0.415 0.000 3.042 169 G HA2 0.119 4.080 3.960 0.000 0.000 0.212 169 G HA3 0.119 4.080 3.960 0.000 0.000 0.212 169 G C 0.070 175.059 174.900 0.149 0.000 1.166 169 G CA -0.104 45.155 45.100 0.265 0.000 0.767 169 G HN 0.665 nan 8.290 nan 0.000 0.546 170 D N 1.169 121.648 120.400 0.133 0.000 2.435 170 D HA 0.132 4.772 4.640 0.000 0.000 0.230 170 D C 1.460 177.822 176.300 0.104 0.000 1.215 170 D CA -0.282 53.784 54.000 0.109 0.000 0.947 170 D CB 0.217 41.072 40.800 0.092 0.000 1.048 170 D HN 0.088 nan 8.370 nan 0.000 0.512 171 L N 3.300 124.591 121.223 0.112 0.000 2.554 171 L HA -0.090 4.251 4.340 0.000 0.000 0.226 171 L C 1.644 178.599 176.870 0.142 0.000 1.137 171 L CA 0.062 54.962 54.840 0.100 0.000 0.863 171 L CB -0.334 41.773 42.059 0.080 0.000 0.985 171 L HN 0.427 nan 8.230 nan 0.000 0.451 172 Y N 1.525 121.834 120.300 0.016 0.000 2.089 172 Y HA -0.337 4.214 4.550 0.002 0.000 0.282 172 Y C 2.679 178.585 175.900 0.011 0.000 1.139 172 Y CA 1.952 60.059 58.100 0.011 0.000 1.123 172 Y CB -0.544 37.922 38.460 0.009 0.000 0.980 172 Y HN 0.187 nan 8.280 nan 0.000 0.493 173 Q N -0.656 119.084 119.800 -0.099 0.000 2.124 173 Q HA -0.257 4.083 4.340 0.000 0.000 0.202 173 Q C 2.320 178.264 176.000 -0.093 0.000 0.977 173 Q CA 1.915 57.600 55.803 -0.196 0.000 0.850 173 Q CB -0.236 28.432 28.738 -0.116 0.000 0.901 173 Q HN 0.568 nan 8.270 nan 0.000 0.429 174 M N 0.695 120.282 119.600 -0.023 0.000 2.149 174 M HA -0.194 4.286 4.480 0.000 0.000 0.261 174 M C 1.871 178.162 176.300 -0.015 0.000 1.064 174 M CA 1.639 56.931 55.300 -0.013 0.000 1.102 174 M CB -0.181 32.424 32.600 0.009 0.000 1.369 174 M HN 0.172 nan 8.290 nan 0.000 0.408 175 E N -0.087 120.116 120.200 0.005 0.000 2.028 175 E HA -0.231 4.119 4.350 0.000 0.000 0.191 175 E C 1.942 178.533 176.600 -0.016 0.000 0.988 175 E CA 1.733 58.142 56.400 0.014 0.000 0.799 175 E CB -0.311 29.432 29.700 0.072 0.000 0.755 175 E HN 0.711 nan 8.360 nan 0.000 0.447 176 Q N 0.050 119.804 119.800 -0.077 0.000 2.112 176 Q HA -0.175 4.166 4.340 0.000 0.000 0.206 176 Q C 2.444 178.417 176.000 -0.044 0.000 0.987 176 Q CA 1.769 57.505 55.803 -0.111 0.000 0.858 176 Q CB -0.199 28.381 28.738 -0.264 0.000 0.905 176 Q HN 0.372 nan 8.270 nan 0.000 0.420 177 I N 0.072 120.629 120.570 -0.021 0.000 2.315 177 I HA -0.242 3.928 4.170 0.000 0.000 0.248 177 I C 2.496 178.674 176.117 0.102 0.000 1.117 177 I CA 0.830 62.169 61.300 0.066 0.000 1.404 177 I CB -0.140 37.864 38.000 0.006 0.000 1.071 177 I HN 0.074 nan 8.210 nan 0.000 0.419 178 R N 1.581 122.098 120.500 0.029 0.000 2.081 178 R HA -0.180 4.161 4.340 0.000 0.000 0.235 178 R C 2.280 178.591 176.300 0.018 0.000 1.131 178 R CA 1.624 57.738 56.100 0.022 0.000 0.960 178 R CB -0.537 29.761 30.300 -0.004 0.000 0.856 178 R HN 0.198 nan 8.270 nan 0.000 0.436 179 R N 0.063 120.563 120.500 -0.000 0.000 2.083 179 R HA -0.161 4.179 4.340 0.000 0.000 0.237 179 R C 1.979 178.244 176.300 -0.058 0.000 1.137 179 R CA 2.082 58.169 56.100 -0.021 0.000 0.951 179 R CB -0.382 29.905 30.300 -0.021 0.000 0.851 179 R HN 0.283 nan 8.270 nan 0.000 0.434 180 E N -0.516 119.629 120.200 -0.091 0.000 2.208 180 E HA -0.099 4.252 4.350 0.000 0.000 0.193 180 E C -0.399 175.909 176.600 -0.487 0.000 0.988 180 E CA 1.151 57.377 56.400 -0.289 0.000 0.828 180 E CB 0.244 29.753 29.700 -0.318 0.000 0.763 180 E HN 0.571 nan 8.360 nan 0.000 0.478 181 H N -1.461 117.616 119.070 0.011 0.000 2.488 181 H HA 0.240 4.796 4.556 0.000 0.000 0.237 181 H C -2.133 173.215 175.328 0.033 0.000 1.395 181 H CA -1.663 54.419 56.048 0.057 0.000 1.491 181 H CB 1.430 31.247 29.762 0.093 0.000 1.567 181 H HN 0.074 nan 8.280 nan 0.000 0.508 182 P HA -0.066 nan 4.420 nan 0.000 0.233 182 P C 0.439 177.772 177.300 0.054 0.000 1.167 182 P CA 0.951 64.079 63.100 0.048 0.000 0.770 182 P CB 0.569 32.278 31.700 0.015 0.000 0.837 183 D N -1.051 119.411 120.400 0.103 0.000 2.440 183 D HA 0.102 4.742 4.640 0.000 0.000 0.216 183 D C 0.309 176.662 176.300 0.088 0.000 1.150 183 D CA -0.300 53.756 54.000 0.093 0.000 0.832 183 D CB 0.393 41.248 40.800 0.092 0.000 0.992 183 D HN 0.120 nan 8.370 nan 0.000 0.502 184 L N 1.679 122.905 121.223 0.005 0.000 2.453 184 L HA 0.070 4.411 4.340 0.000 0.000 0.272 184 L C -0.248 176.480 176.870 -0.237 0.000 1.182 184 L CA 0.001 54.643 54.840 -0.330 0.000 0.858 184 L CB 1.124 42.907 42.059 -0.460 0.000 1.120 184 L HN -0.301 nan 8.230 nan 0.000 0.474 185 V N 6.876 126.621 119.914 -0.282 0.000 2.439 185 V HA 0.138 4.258 4.120 0.000 0.000 0.271 185 V C -0.021 175.779 176.094 -0.489 0.000 1.040 185 V CA -0.164 61.925 62.300 -0.352 0.000 1.002 185 V CB 0.775 32.380 31.823 -0.364 0.000 1.000 185 V HN 0.589 nan 8.190 nan 0.000 0.477 186 L N 8.099 129.062 121.223 -0.434 0.000 2.353 186 L HA 0.516 4.856 4.340 0.000 0.000 0.270 186 L C -0.916 175.792 176.870 -0.270 0.000 1.003 186 L CA -0.278 54.372 54.840 -0.317 0.000 0.862 186 L CB 0.892 42.840 42.059 -0.185 0.000 1.221 186 L HN 0.495 nan 8.230 nan 0.000 0.430 187 Y N 2.741 123.005 120.300 -0.061 0.000 2.336 187 Y HA 0.293 4.843 4.550 0.000 0.000 0.335 187 Y C 0.841 176.706 175.900 -0.059 0.000 1.046 187 Y CA -0.413 57.657 58.100 -0.050 0.000 1.198 187 Y CB 0.505 38.918 38.460 -0.077 0.000 1.182 187 Y HN 0.631 nan 8.280 nan 0.000 0.502 188 N N 1.480 120.248 118.700 0.113 0.000 2.468 188 N HA 0.165 4.906 4.740 0.000 0.000 0.265 188 N C 0.935 176.503 175.510 0.096 0.000 1.199 188 N CA 0.516 53.611 53.050 0.075 0.000 0.928 188 N CB 0.687 39.184 38.487 0.017 0.000 1.059 188 N HN 0.898 nan 8.380 nan 0.000 0.467 189 G N 2.157 110.948 108.800 -0.014 0.000 2.850 189 G HA2 -0.006 3.954 3.960 0.000 0.000 0.211 189 G HA3 -0.006 3.954 3.960 0.000 0.000 0.211 189 G C -0.535 174.278 174.900 -0.146 0.000 1.124 189 G CA 0.053 45.066 45.100 -0.144 0.000 0.769 189 G HN 0.514 nan 8.290 nan 0.000 0.535 190 Y N 2.153 122.495 120.300 0.070 0.000 2.454 190 Y HA 0.305 4.855 4.550 0.000 0.000 0.345 190 Y C 0.688 176.674 175.900 0.143 0.000 0.970 190 Y CA -1.850 56.296 58.100 0.076 0.000 1.204 190 Y CB 1.257 39.759 38.460 0.070 0.000 1.122 190 Y HN -0.009 nan 8.280 nan 0.000 0.514 191 D N 1.138 121.710 120.400 0.285 0.000 2.182 191 D HA -0.207 4.433 4.640 0.000 0.000 0.201 191 D C 1.487 178.011 176.300 0.373 0.000 0.986 191 D CA 1.510 55.697 54.000 0.312 0.000 0.847 191 D CB -0.098 40.810 40.800 0.179 0.000 0.942 191 D HN 0.607 nan 8.370 nan 0.000 0.467 192 N N 0.889 119.743 118.700 0.257 0.000 2.571 192 N HA -0.095 4.646 4.740 0.000 0.000 0.189 192 N C 1.174 176.789 175.510 0.175 0.000 1.154 192 N CA 0.360 53.517 53.050 0.179 0.000 0.907 192 N CB -0.660 37.877 38.487 0.084 0.000 0.977 192 N HN 0.436 nan 8.380 nan 0.000 0.449 193 I N -6.366 114.349 120.570 0.242 0.000 3.994 193 I HA 0.407 4.577 4.170 0.000 0.000 0.323 193 I C 0.898 177.161 176.117 0.244 0.000 1.501 193 I CA -0.810 60.611 61.300 0.201 0.000 1.112 193 I CB -0.254 37.841 38.000 0.158 0.000 1.254 193 I HN -0.202 nan 8.210 nan 0.000 0.495 194 F N 2.837 122.897 119.950 0.183 0.000 2.091 194 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 194 F C 2.509 178.388 175.800 0.132 0.000 1.103 194 F CA 2.443 60.564 58.000 0.202 0.000 1.228 194 F CB 0.027 39.241 39.000 0.357 0.000 0.984 194 F HN 0.227 nan 8.300 nan 0.000 0.477 195 A N -0.640 122.350 122.820 0.284 0.000 1.865 195 A HA -0.208 4.113 4.320 0.000 0.000 0.217 195 A C 2.356 179.962 177.584 0.036 0.000 1.191 195 A CA 2.256 54.376 52.037 0.138 0.000 0.623 195 A CB -1.358 17.720 19.000 0.130 0.000 0.826 195 A HN 0.447 nan 8.150 nan 0.000 0.444 196 S N -0.615 115.118 115.700 0.055 0.000 2.368 196 S HA -0.031 4.439 4.470 0.000 0.000 0.224 196 S C 2.058 176.662 174.600 0.006 0.000 1.029 196 S CA 1.081 59.301 58.200 0.034 0.000 0.988 196 S CB -0.612 62.620 63.200 0.052 0.000 0.838 196 S HN 0.781 nan 8.310 nan 0.000 0.462 197 G N 1.714 110.510 108.800 -0.006 0.000 2.402 197 G HA2 -0.107 3.853 3.960 0.000 0.000 0.216 197 G HA3 -0.107 3.853 3.960 0.000 0.000 0.216 197 G C 1.342 176.173 174.900 -0.115 0.000 1.162 197 G CA 0.484 45.559 45.100 -0.043 0.000 0.777 197 G HN 0.403 nan 8.290 nan 0.000 0.539 198 L N -0.394 120.699 121.223 -0.216 0.000 1.990 198 L HA -0.115 4.225 4.340 0.000 0.000 0.213 198 L C 2.754 179.567 176.870 -0.095 0.000 1.072 198 L CA 0.885 55.599 54.840 -0.210 0.000 0.755 198 L CB -0.522 41.374 42.059 -0.272 0.000 0.889 198 L HN 0.224 nan 8.230 nan 0.000 0.432 199 L N 0.133 121.323 121.223 -0.056 0.000 2.079 199 L HA -0.175 4.165 4.340 0.000 0.000 0.210 199 L C 2.526 179.388 176.870 -0.014 0.000 1.081 199 L CA 2.011 56.838 54.840 -0.023 0.000 0.752 199 L CB -0.641 41.415 42.059 -0.005 0.000 0.896 199 L HN 0.177 nan 8.230 nan 0.000 0.433 200 A N -1.823 120.990 122.820 -0.013 0.000 2.067 200 A HA 0.345 4.665 4.320 0.000 0.000 0.217 200 A C 1.824 179.403 177.584 -0.008 0.000 1.156 200 A CA 1.111 53.150 52.037 0.004 0.000 0.683 200 A CB -0.435 18.576 19.000 0.019 0.000 0.808 200 A HN 0.670 nan 8.150 nan 0.000 0.455 201 G N -2.915 105.865 108.800 -0.033 0.000 3.272 201 G HA2 0.310 4.271 3.960 0.000 0.000 0.219 201 G HA3 0.310 4.271 3.960 0.000 0.000 0.219 201 G C 0.314 175.174 174.900 -0.068 0.000 0.952 201 G CA 0.028 45.104 45.100 -0.041 0.000 0.833 201 G HN 1.210 nan 8.290 nan 0.000 0.608 202 A N 1.544 124.309 122.820 -0.092 0.000 2.520 202 A HA 0.472 4.792 4.320 0.000 0.000 0.245 202 A C 1.149 178.657 177.584 -0.126 0.000 1.072 202 A CA 0.970 52.935 52.037 -0.121 0.000 0.761 202 A CB 0.229 19.132 19.000 -0.161 0.000 1.004 202 A HN 0.595 nan 8.150 nan 0.000 0.499 203 D N 1.566 121.898 120.400 -0.114 0.000 2.342 203 D HA 0.378 5.019 4.640 0.000 0.000 0.221 203 D C 0.554 176.829 176.300 -0.041 0.000 1.101 203 D CA 0.720 54.671 54.000 -0.081 0.000 0.837 203 D CB 0.037 40.795 40.800 -0.069 0.000 0.938 203 D HN 0.751 nan 8.370 nan 0.000 0.508 204 G N -1.767 107.017 108.800 -0.027 0.000 2.450 204 G HA2 0.564 4.524 3.960 0.000 0.000 0.273 204 G HA3 0.564 4.524 3.960 0.000 0.000 0.273 204 G C -1.010 174.047 174.900 0.262 0.000 1.221 204 G CA -0.305 44.888 45.100 0.154 0.000 0.900 204 G HN 0.571 nan 8.290 nan 0.000 0.483 205 G N -1.174 107.950 108.800 0.538 0.000 2.579 205 G HA2 0.595 4.556 3.960 0.000 0.000 0.292 205 G HA3 0.595 4.556 3.960 0.000 0.000 0.292 205 G C -1.855 173.245 174.900 0.333 0.000 1.484 205 G CA -0.578 44.847 45.100 0.542 0.000 0.813 205 G HN 0.780 nan 8.290 nan 0.000 0.515 206 I N 0.524 121.083 120.570 -0.017 0.000 2.499 206 I HA 0.696 4.866 4.170 0.000 0.000 0.288 206 I C 0.256 175.908 176.117 -0.774 0.000 1.048 206 I CA -0.728 60.304 61.300 -0.446 0.000 1.062 206 I CB 2.409 39.949 38.000 -0.767 0.000 1.238 206 I HN 0.810 nan 8.210 nan 0.000 0.426 207 G N 2.022 109.977 108.800 -1.408 0.000 2.706 207 G HA2 0.379 4.339 3.960 0.000 0.000 0.297 207 G HA3 0.379 4.339 3.960 0.000 0.000 0.297 207 G C 0.353 174.756 174.900 -0.828 0.000 1.403 207 G CA -0.105 44.181 45.100 -1.357 0.000 0.954 207 G HN 0.626 nan 8.290 nan 0.000 0.500 208 S N -0.336 115.128 115.700 -0.393 0.000 2.383 208 S HA -0.161 4.310 4.470 0.000 0.000 0.227 208 S C 2.243 176.779 174.600 -0.107 0.000 1.026 208 S CA 2.214 60.323 58.200 -0.153 0.000 0.981 208 S CB -0.617 62.615 63.200 0.053 0.000 0.818 208 S HN 1.189 nan 8.310 nan 0.000 0.472 209 T N -1.830 112.662 114.554 -0.103 0.000 3.118 209 T HA 0.075 4.425 4.350 0.000 0.000 0.260 209 T C 1.390 176.181 174.700 0.151 0.000 1.139 209 T CA 0.209 62.339 62.100 0.050 0.000 1.085 209 T CB -0.659 68.279 68.868 0.117 0.000 0.934 209 T HN 0.376 nan 8.240 nan 0.000 0.518 210 Y N 2.507 122.707 120.300 -0.166 0.000 2.274 210 Y HA 0.032 4.583 4.550 0.000 0.000 0.290 210 Y C 2.415 178.301 175.900 -0.023 0.000 1.145 210 Y CA -0.487 57.514 58.100 -0.164 0.000 1.203 210 Y CB -1.259 37.049 38.460 -0.253 0.000 0.984 210 Y HN 0.294 nan 8.280 nan 0.000 0.533 211 N N 0.928 119.726 118.700 0.162 0.000 2.060 211 N HA -0.205 4.535 4.740 0.000 0.000 0.195 211 N C 1.848 177.534 175.510 0.294 0.000 1.028 211 N CA 2.305 55.466 53.050 0.186 0.000 0.861 211 N CB -0.485 38.072 38.487 0.117 0.000 1.029 211 N HN 0.581 nan 8.380 nan 0.000 0.428 212 I N -2.183 118.528 120.570 0.236 0.000 3.228 212 I HA 0.148 4.318 4.170 0.000 0.000 0.279 212 I C 1.471 177.709 176.117 0.202 0.000 1.221 212 I CA 0.581 62.060 61.300 0.298 0.000 1.458 212 I CB 0.047 38.157 38.000 0.184 0.000 1.105 212 I HN -0.022 nan 8.210 nan 0.000 0.445 213 M N -0.358 119.215 119.600 -0.045 0.000 3.859 213 M HA 0.519 4.999 4.480 0.000 0.000 0.494 213 M C 0.906 176.849 176.300 -0.596 0.000 1.804 213 M CA -0.033 54.865 55.300 -0.670 0.000 0.670 213 M CB 0.064 32.305 32.600 -0.599 0.000 1.466 213 M HN -0.025 nan 8.290 nan 0.000 0.548 214 G N 1.618 110.320 108.800 -0.164 0.000 2.462 214 G HA2 -0.232 3.729 3.960 0.000 0.000 0.220 214 G HA3 -0.232 3.729 3.960 0.000 0.000 0.220 214 G C 0.913 175.743 174.900 -0.116 0.000 1.121 214 G CA 1.304 46.348 45.100 -0.092 0.000 0.758 214 G HN 0.951 nan 8.290 nan 0.000 0.559 215 W N 1.078 122.354 121.300 -0.040 0.000 2.392 215 W HA 0.034 4.694 4.660 0.000 0.000 0.279 215 W C 2.250 178.708 176.519 -0.101 0.000 1.225 215 W CA 0.639 57.943 57.345 -0.068 0.000 1.233 215 W CB -0.309 29.111 29.460 -0.066 0.000 1.122 215 W HN 0.051 nan 8.180 nan 0.000 0.561 216 R N -0.476 119.581 120.500 -0.739 0.000 2.120 216 R HA -0.151 4.190 4.340 0.000 0.000 0.234 216 R C 2.014 177.980 176.300 -0.557 0.000 1.123 216 R CA 1.897 57.621 56.100 -0.626 0.000 0.975 216 R CB -0.904 28.873 30.300 -0.871 0.000 0.866 216 R HN 0.317 nan 8.270 nan 0.000 0.446 217 Y N 0.835 120.815 120.300 -0.532 0.000 2.314 217 Y HA -0.097 4.453 4.550 0.001 0.000 0.293 217 Y C 2.564 178.276 175.900 -0.313 0.000 1.129 217 Y CA 0.709 58.382 58.100 -0.713 0.000 1.201 217 Y CB -0.008 37.646 38.460 -1.344 0.000 0.999 217 Y HN -0.020 nan 8.280 nan 0.000 0.541 218 Q N -0.366 119.392 119.800 -0.071 0.000 2.119 218 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 218 Q C 2.562 178.589 176.000 0.045 0.000 0.972 218 Q CA 1.293 57.113 55.803 0.028 0.000 0.847 218 Q CB -0.865 27.899 28.738 0.043 0.000 0.903 218 Q HN 0.595 nan 8.270 nan 0.000 0.433 219 G N 1.178 109.983 108.800 0.009 0.000 2.422 219 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 219 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 219 G C 1.586 176.502 174.900 0.026 0.000 1.146 219 G CA 0.475 45.587 45.100 0.020 0.000 0.769 219 G HN 0.259 nan 8.290 nan 0.000 0.547 220 I N 0.275 120.861 120.570 0.027 0.000 2.163 220 I HA -0.160 4.010 4.170 0.000 0.000 0.240 220 I C 2.806 179.014 176.117 0.153 0.000 1.081 220 I CA 0.567 61.934 61.300 0.111 0.000 1.353 220 I CB -0.455 37.681 38.000 0.227 0.000 1.054 220 I HN 0.014 nan 8.210 nan 0.000 0.407 221 V N 1.334 121.379 119.914 0.219 0.000 2.278 221 V HA -0.386 3.734 4.120 0.000 0.000 0.251 221 V C 2.576 178.724 176.094 0.090 0.000 1.062 221 V CA 2.251 64.646 62.300 0.159 0.000 1.038 221 V CB -0.855 31.076 31.823 0.181 0.000 0.646 221 V HN 0.460 nan 8.190 nan 0.000 0.447 222 K N 0.242 120.689 120.400 0.078 0.000 2.002 222 K HA -0.205 4.116 4.320 0.000 0.000 0.209 222 K C 2.237 178.863 176.600 0.044 0.000 1.048 222 K CA 1.820 58.139 56.287 0.054 0.000 0.930 222 K CB -0.386 32.144 32.500 0.049 0.000 0.714 222 K HN 0.412 nan 8.250 nan 0.000 0.438 223 A N 1.785 124.632 122.820 0.044 0.000 1.883 223 A HA -0.134 4.186 4.320 0.000 0.000 0.217 223 A C 2.265 179.869 177.584 0.034 0.000 1.186 223 A CA 1.494 53.552 52.037 0.035 0.000 0.624 223 A CB -0.649 18.370 19.000 0.032 0.000 0.822 223 A HN 0.351 nan 8.150 nan 0.000 0.444 224 L N -0.514 120.734 121.223 0.041 0.000 2.046 224 L HA -0.214 4.126 4.340 0.000 0.000 0.208 224 L C 2.618 179.503 176.870 0.026 0.000 1.077 224 L CA 1.965 56.824 54.840 0.032 0.000 0.747 224 L CB -0.640 41.438 42.059 0.032 0.000 0.896 224 L HN 0.558 nan 8.230 nan 0.000 0.432 225 K N 1.219 121.637 120.400 0.031 0.000 2.044 225 K HA -0.239 4.081 4.320 0.000 0.000 0.210 225 K C 1.662 178.275 176.600 0.022 0.000 1.049 225 K CA 1.960 58.263 56.287 0.026 0.000 0.927 225 K CB -0.115 32.404 32.500 0.032 0.000 0.713 225 K HN 0.329 nan 8.250 nan 0.000 0.443 226 E N -0.678 119.536 120.200 0.023 0.000 2.516 226 E HA 0.002 4.352 4.350 0.000 0.000 0.199 226 E C 0.665 177.275 176.600 0.016 0.000 1.069 226 E CA 0.343 56.755 56.400 0.019 0.000 0.876 226 E CB -0.005 29.706 29.700 0.019 0.000 0.843 226 E HN 0.675 nan 8.360 nan 0.000 0.530 227 G N 2.547 111.356 108.800 0.016 0.000 2.203 227 G HA2 -0.286 3.674 3.960 0.000 0.000 0.263 227 G HA3 -0.286 3.674 3.960 0.000 0.000 0.263 227 G C -0.041 174.867 174.900 0.014 0.000 1.012 227 G CA 0.496 45.604 45.100 0.014 0.000 0.749 227 G HN 0.309 nan 8.290 nan 0.000 0.512 228 D N 0.445 120.854 120.400 0.016 0.000 2.522 228 D HA 0.365 5.005 4.640 0.000 0.000 0.218 228 D C 2.031 178.341 176.300 0.016 0.000 1.149 228 D CA -0.251 53.758 54.000 0.015 0.000 0.981 228 D CB -0.374 40.435 40.800 0.016 0.000 1.041 228 D HN 0.460 nan 8.370 nan 0.000 0.518 229 I N 0.478 121.057 120.570 0.014 0.000 2.286 229 I HA -0.275 3.896 4.170 0.000 0.000 0.248 229 I C 1.866 177.991 176.117 0.014 0.000 1.115 229 I CA 0.922 62.231 61.300 0.015 0.000 1.392 229 I CB -0.295 37.713 38.000 0.013 0.000 1.065 229 I HN 0.092 nan 8.210 nan 0.000 0.418 230 Q N 1.013 120.820 119.800 0.011 0.000 2.014 230 Q HA -0.253 4.087 4.340 0.000 0.000 0.207 230 Q C 2.513 178.519 176.000 0.008 0.000 0.993 230 Q CA 2.619 58.428 55.803 0.009 0.000 0.850 230 Q CB -1.285 27.458 28.738 0.008 0.000 0.916 230 Q HN 0.679 nan 8.270 nan 0.000 0.417 231 T N 0.658 115.218 114.554 0.010 0.000 2.746 231 T HA -0.077 4.273 4.350 0.000 0.000 0.267 231 T C 1.872 176.574 174.700 0.004 0.000 1.039 231 T CA 1.655 63.759 62.100 0.007 0.000 1.142 231 T CB -0.208 68.667 68.868 0.011 0.000 0.866 231 T HN 0.378 nan 8.240 nan 0.000 0.444 232 A N 1.091 123.918 122.820 0.013 0.000 1.865 232 A HA -0.173 4.148 4.320 0.000 0.000 0.217 232 A C 2.320 179.912 177.584 0.013 0.000 1.191 232 A CA 2.026 54.075 52.037 0.020 0.000 0.623 232 A CB -0.907 18.115 19.000 0.037 0.000 0.826 232 A HN 0.709 nan 8.150 nan 0.000 0.444 233 Q N -0.675 119.133 119.800 0.014 0.000 2.077 233 Q HA -0.239 4.102 4.340 0.000 0.000 0.206 233 Q C 2.264 178.262 176.000 -0.003 0.000 0.989 233 Q CA 1.819 57.629 55.803 0.010 0.000 0.853 233 Q CB -0.271 28.474 28.738 0.011 0.000 0.907 233 Q HN 0.715 nan 8.270 nan 0.000 0.418 234 K N 1.053 121.449 120.400 -0.007 0.000 2.032 234 K HA -0.174 4.146 4.320 0.000 0.000 0.209 234 K C 2.044 178.622 176.600 -0.037 0.000 1.048 234 K CA 1.166 57.445 56.287 -0.014 0.000 0.927 234 K CB -0.135 32.361 32.500 -0.007 0.000 0.712 234 K HN 0.180 nan 8.250 nan 0.000 0.441 235 L N 0.657 121.848 121.223 -0.054 0.000 2.131 235 L HA -0.187 4.153 4.340 0.000 0.000 0.210 235 L C 2.735 179.507 176.870 -0.163 0.000 1.092 235 L CA 1.113 55.882 54.840 -0.118 0.000 0.759 235 L CB -0.320 41.659 42.059 -0.134 0.000 0.903 235 L HN 0.291 nan 8.230 nan 0.000 0.435 236 Q N -0.305 119.439 119.800 -0.092 0.000 2.083 236 Q HA -0.131 4.209 4.340 0.000 0.000 0.198 236 Q C 2.104 178.078 176.000 -0.044 0.000 0.969 236 Q CA 1.980 57.746 55.803 -0.062 0.000 0.838 236 Q CB -0.166 28.585 28.738 0.021 0.000 0.900 236 Q HN 0.309 nan 8.270 nan 0.000 0.436 237 T N 1.128 115.664 114.554 -0.030 0.000 2.788 237 T HA -0.125 4.226 4.350 0.000 0.000 0.268 237 T C 1.309 175.990 174.700 -0.033 0.000 1.044 237 T CA 1.403 63.491 62.100 -0.020 0.000 1.139 237 T CB -0.147 68.715 68.868 -0.011 0.000 0.867 237 T HN 0.298 nan 8.240 nan 0.000 0.454 238 E N 0.604 120.771 120.200 -0.056 0.000 2.072 238 E HA -0.058 4.292 4.350 0.000 0.000 0.191 238 E C 2.624 179.169 176.600 -0.092 0.000 0.985 238 E CA 0.600 56.962 56.400 -0.064 0.000 0.801 238 E CB -0.772 28.884 29.700 -0.072 0.000 0.750 238 E HN 0.480 nan 8.360 nan 0.000 0.452 239 C N 1.289 120.497 119.300 -0.154 0.000 2.398 239 C HA -0.158 4.302 4.460 0.000 0.000 0.276 239 C C 2.417 177.390 174.990 -0.029 0.000 1.222 239 C CA 1.079 60.009 59.018 -0.146 0.000 1.746 239 C CB -1.448 26.136 27.740 -0.259 0.000 2.039 239 C HN 0.529 nan 8.230 nan 0.000 0.470 240 N N 0.054 118.746 118.700 -0.012 0.000 2.244 240 N HA -0.130 4.610 4.740 0.000 0.000 0.183 240 N C 1.774 177.286 175.510 0.004 0.000 1.016 240 N CA 0.758 53.816 53.050 0.012 0.000 0.866 240 N CB -0.161 38.336 38.487 0.016 0.000 0.980 240 N HN 0.572 nan 8.380 nan 0.000 0.430 241 K N 0.781 121.178 120.400 -0.005 0.000 2.074 241 K HA -0.120 4.200 4.320 0.000 0.000 0.209 241 K C 1.943 178.545 176.600 0.004 0.000 1.048 241 K CA 1.021 57.308 56.287 0.000 0.000 0.926 241 K CB -0.040 32.460 32.500 -0.000 0.000 0.713 241 K HN 0.024 nan 8.250 nan 0.000 0.444 242 V N 1.356 121.271 119.914 0.003 0.000 2.379 242 V HA -0.213 3.907 4.120 0.000 0.000 0.245 242 V C 2.119 178.219 176.094 0.011 0.000 1.044 242 V CA 1.451 63.757 62.300 0.011 0.000 1.036 242 V CB -0.284 31.545 31.823 0.010 0.000 0.664 242 V HN 0.271 nan 8.190 nan 0.000 0.453 243 I N 0.222 120.803 120.570 0.018 0.000 2.208 243 I HA -0.275 3.895 4.170 0.000 0.000 0.245 243 I C 2.311 178.424 176.117 -0.007 0.000 1.097 243 I CA 1.648 62.959 61.300 0.017 0.000 1.363 243 I CB -0.548 37.476 38.000 0.040 0.000 1.051 243 I HN 0.321 nan 8.210 nan 0.000 0.413 244 D N 0.632 121.028 120.400 -0.007 0.000 2.133 244 D HA -0.230 4.411 4.640 0.000 0.000 0.192 244 D C 1.956 178.237 176.300 -0.032 0.000 1.001 244 D CA 1.424 55.414 54.000 -0.016 0.000 0.844 244 D CB -0.357 40.440 40.800 -0.005 0.000 0.944 244 D HN 0.197 nan 8.370 nan 0.000 0.447 245 L N 0.368 121.574 121.223 -0.028 0.000 2.095 245 L HA 0.011 4.351 4.340 0.000 0.000 0.204 245 L C 2.179 178.990 176.870 -0.097 0.000 1.080 245 L CA 1.160 55.968 54.840 -0.054 0.000 0.759 245 L CB -0.598 41.452 42.059 -0.014 0.000 0.914 245 L HN 0.029 nan 8.230 nan 0.000 0.439 246 L N -0.838 120.350 121.223 -0.058 0.000 2.081 246 L HA -0.277 4.063 4.340 0.000 0.000 0.212 246 L C 2.523 179.335 176.870 -0.097 0.000 1.080 246 L CA 1.470 56.272 54.840 -0.064 0.000 0.754 246 L CB -0.475 41.570 42.059 -0.024 0.000 0.893 246 L HN 0.315 nan 8.230 nan 0.000 0.433 247 I N -0.395 120.123 120.570 -0.087 0.000 2.252 247 I HA -0.297 3.873 4.170 0.000 0.000 0.245 247 I C 2.530 178.572 176.117 -0.125 0.000 1.102 247 I CA 1.354 62.597 61.300 -0.094 0.000 1.385 247 I CB -0.200 37.760 38.000 -0.067 0.000 1.064 247 I HN 0.215 nan 8.210 nan 0.000 0.414 248 K N 0.267 120.571 120.400 -0.161 0.000 2.057 248 K HA -0.181 4.139 4.320 0.000 0.000 0.207 248 K C 2.164 178.505 176.600 -0.431 0.000 1.049 248 K CA 2.185 58.325 56.287 -0.245 0.000 0.931 248 K CB -0.309 32.035 32.500 -0.260 0.000 0.714 248 K HN 0.496 nan 8.250 nan 0.000 0.440 249 T N -2.362 111.902 114.554 -0.483 0.000 2.770 249 T HA 0.081 4.431 4.350 0.000 0.000 0.263 249 T C 0.913 175.494 174.700 -0.199 0.000 1.039 249 T CA 0.692 62.498 62.100 -0.490 0.000 1.142 249 T CB -0.011 68.665 68.868 -0.320 0.000 0.868 249 T HN 0.283 nan 8.240 nan 0.000 0.435 250 G N -0.298 108.413 108.800 -0.149 0.000 2.873 250 G HA2 0.210 4.170 3.960 0.000 0.000 0.507 250 G HA3 0.210 4.170 3.960 0.000 0.000 0.507 250 G C 0.111 174.938 174.900 -0.120 0.000 1.440 250 G CA -0.368 44.673 45.100 -0.099 0.000 1.016 250 G HN 0.219 nan 8.290 nan 0.000 0.615 251 V N 2.897 122.701 119.914 -0.184 0.000 2.270 251 V HA -0.050 4.071 4.120 0.000 0.000 0.245 251 V C 2.599 178.666 176.094 -0.044 0.000 1.043 251 V CA 2.376 64.582 62.300 -0.158 0.000 1.014 251 V CB -0.804 30.879 31.823 -0.233 0.000 0.645 251 V HN 0.678 nan 8.190 nan 0.000 0.447 252 F N 1.553 121.420 119.950 -0.139 0.000 2.075 252 F HA -0.145 4.382 4.527 0.000 0.000 0.297 252 F C 2.708 178.404 175.800 -0.173 0.000 1.113 252 F CA 1.864 59.748 58.000 -0.193 0.000 1.218 252 F CB -1.305 37.480 39.000 -0.358 0.000 0.984 252 F HN 0.210 nan 8.300 nan 0.000 0.472 253 R N 0.233 120.741 120.500 0.015 0.000 2.092 253 R HA -0.006 4.334 4.340 0.000 0.000 0.231 253 R C 2.415 178.715 176.300 -0.000 0.000 1.119 253 R CA 1.402 57.493 56.100 -0.015 0.000 0.970 253 R CB -1.573 28.715 30.300 -0.020 0.000 0.864 253 R HN 0.294 nan 8.270 nan 0.000 0.440 254 G N 2.272 111.071 108.800 -0.002 0.000 2.433 254 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 254 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 254 G C 1.577 176.491 174.900 0.023 0.000 1.186 254 G CA 0.855 45.959 45.100 0.007 0.000 0.779 254 G HN 0.179 nan 8.290 nan 0.000 0.543 255 L N -0.010 121.231 121.223 0.029 0.000 2.043 255 L HA -0.130 4.210 4.340 0.000 0.000 0.212 255 L C 2.996 179.869 176.870 0.005 0.000 1.075 255 L CA 1.569 56.429 54.840 0.034 0.000 0.752 255 L CB -0.287 41.804 42.059 0.053 0.000 0.891 255 L HN 0.190 nan 8.230 nan 0.000 0.432 256 K N -0.828 119.565 120.400 -0.013 0.000 2.025 256 K HA -0.124 4.197 4.320 0.000 0.000 0.207 256 K C 2.110 178.683 176.600 -0.044 0.000 1.049 256 K CA 1.796 58.054 56.287 -0.049 0.000 0.933 256 K CB -0.292 32.168 32.500 -0.067 0.000 0.714 256 K HN 0.237 nan 8.250 nan 0.000 0.438 257 T N 1.087 115.626 114.554 -0.026 0.000 2.684 257 T HA -0.138 4.212 4.350 0.000 0.000 0.267 257 T C 1.966 176.640 174.700 -0.044 0.000 1.036 257 T CA 1.301 63.376 62.100 -0.043 0.000 1.148 257 T CB -0.269 68.603 68.868 0.006 0.000 0.863 257 T HN -0.058 nan 8.240 nan 0.000 0.436 258 V N 1.449 121.384 119.914 0.035 0.000 2.324 258 V HA -0.165 3.956 4.120 0.000 0.000 0.250 258 V C 2.415 178.518 176.094 0.014 0.000 1.060 258 V CA 1.600 63.948 62.300 0.079 0.000 1.042 258 V CB -0.620 31.253 31.823 0.084 0.000 0.650 258 V HN 0.457 nan 8.190 nan 0.000 0.450 259 L N -0.867 120.326 121.223 -0.050 0.000 2.217 259 L HA -0.159 4.182 4.340 0.000 0.000 0.211 259 L C 2.467 179.277 176.870 -0.101 0.000 1.107 259 L CA 1.660 56.415 54.840 -0.142 0.000 0.783 259 L CB -0.799 41.161 42.059 -0.165 0.000 0.919 259 L HN 0.496 nan 8.230 nan 0.000 0.442 260 H N -0.750 118.196 119.070 -0.207 0.000 2.389 260 H HA -0.182 4.374 4.556 0.000 0.000 0.299 260 H C 1.918 177.107 175.328 -0.233 0.000 1.081 260 H CA 1.557 57.448 56.048 -0.262 0.000 1.345 260 H CB 0.233 29.773 29.762 -0.370 0.000 1.393 260 H HN 0.267 nan 8.280 nan 0.000 0.520 261 Y N 0.068 120.256 120.300 -0.187 0.000 2.475 261 Y HA 0.023 4.573 4.550 0.000 0.000 0.289 261 Y C 2.340 178.169 175.900 -0.118 0.000 1.121 261 Y CA 0.382 58.357 58.100 -0.208 0.000 1.257 261 Y CB -0.089 38.287 38.460 -0.139 0.000 1.026 261 Y HN 0.185 nan 8.280 nan 0.000 0.555 262 M N -0.081 119.531 119.600 0.020 0.000 2.682 262 M HA -0.061 4.419 4.480 0.000 0.000 0.235 262 M C -0.360 175.892 176.300 -0.080 0.000 1.114 262 M CA 0.712 55.985 55.300 -0.046 0.000 1.053 262 M CB -0.257 32.242 32.600 -0.169 0.000 1.599 262 M HN 0.043 nan 8.290 nan 0.000 0.520 263 D N -0.130 120.238 120.400 -0.052 0.000 2.692 263 D HA -0.153 4.487 4.640 0.000 0.000 0.233 263 D C 0.577 176.840 176.300 -0.061 0.000 1.172 263 D CA 0.317 54.298 54.000 -0.031 0.000 0.636 263 D CB -1.095 39.703 40.800 -0.003 0.000 1.028 263 D HN 0.193 nan 8.370 nan 0.000 0.419 264 V N -1.508 118.336 119.914 -0.117 0.000 3.048 264 V HA 0.046 4.167 4.120 0.000 0.000 0.241 264 V C 1.065 177.103 176.094 -0.094 0.000 1.129 264 V CA 0.405 62.616 62.300 -0.148 0.000 1.128 264 V CB 0.790 32.422 31.823 -0.319 0.000 0.849 264 V HN 0.130 nan 8.190 nan 0.000 0.475 265 V N 0.506 120.378 119.914 -0.070 0.000 2.459 265 V HA 0.346 4.466 4.120 0.000 0.000 0.295 265 V C 1.037 177.110 176.094 -0.036 0.000 1.029 265 V CA 0.056 62.314 62.300 -0.071 0.000 0.874 265 V CB 1.457 33.218 31.823 -0.103 0.000 0.985 265 V HN 0.278 nan 8.190 nan 0.000 0.438 266 S N 2.932 118.588 115.700 -0.073 0.000 2.387 266 S HA 0.024 4.494 4.470 0.000 0.000 0.226 266 S C 0.524 174.958 174.600 -0.277 0.000 1.026 266 S CA 0.628 58.782 58.200 -0.076 0.000 0.972 266 S CB 0.167 63.338 63.200 -0.049 0.000 0.814 266 S HN 0.609 nan 8.310 nan 0.000 0.477 267 V N 2.647 122.390 119.914 -0.286 0.000 2.447 267 V HA 0.330 4.451 4.120 0.000 0.000 0.292 267 V C -2.391 173.529 176.094 -0.290 0.000 1.021 267 V CA -1.682 60.425 62.300 -0.322 0.000 0.850 267 V CB 1.705 33.447 31.823 -0.136 0.000 1.005 267 V HN 0.065 nan 8.190 nan 0.000 0.426 268 P HA 0.204 nan 4.420 nan 0.000 0.255 268 P C 0.039 177.290 177.300 -0.083 0.000 1.427 268 P CA 0.007 62.983 63.100 -0.207 0.000 0.863 268 P CB 0.341 31.922 31.700 -0.198 0.000 1.444 269 L N -0.334 120.864 121.223 -0.043 0.000 2.399 269 L HA 0.299 4.639 4.340 0.000 0.000 0.266 269 L C 0.805 177.736 176.870 0.102 0.000 1.114 269 L CA -0.624 54.234 54.840 0.031 0.000 0.804 269 L CB 0.681 42.763 42.059 0.038 0.000 1.146 269 L HN -0.015 nan 8.230 nan 0.000 0.451 270 C N 0.778 120.144 119.300 0.110 0.000 2.349 270 C HA 0.408 4.869 4.460 0.000 0.000 0.361 270 C C 0.620 175.724 174.990 0.190 0.000 1.189 270 C CA -0.877 58.240 59.018 0.164 0.000 2.155 270 C CB 1.366 29.076 27.740 -0.050 0.000 2.336 270 C HN 0.713 nan 8.230 nan 0.000 0.540 271 R N 1.728 122.321 120.500 0.156 0.000 2.537 271 R HA 0.100 4.441 4.340 0.000 0.000 0.280 271 R C 0.042 176.432 176.300 0.150 0.000 1.058 271 R CA -0.043 56.042 56.100 -0.026 0.000 1.057 271 R CB 0.390 30.548 30.300 -0.237 0.000 0.973 271 R HN 0.548 nan 8.270 nan 0.000 0.438 272 K N 3.387 123.814 120.400 0.044 0.000 2.485 272 K HA -0.010 4.310 4.320 0.000 0.000 0.277 272 K C -1.509 175.093 176.600 0.004 0.000 0.990 272 K CA -0.864 55.447 56.287 0.041 0.000 0.994 272 K CB 0.335 32.837 32.500 0.003 0.000 0.906 272 K HN 0.429 nan 8.250 nan 0.000 0.488 273 P HA 0.054 nan 4.420 nan 0.000 0.249 273 P C -0.183 177.096 177.300 -0.035 0.000 1.229 273 P CA 0.038 63.099 63.100 -0.064 0.000 0.788 273 P CB 0.106 31.738 31.700 -0.115 0.000 1.072 274 F N 1.180 121.160 119.950 0.049 0.000 2.608 274 F HA 0.274 4.802 4.527 0.000 0.000 0.380 274 F C 1.796 177.625 175.800 0.048 0.000 1.083 274 F CA 0.476 58.515 58.000 0.064 0.000 1.266 274 F CB -0.104 38.961 39.000 0.109 0.000 1.076 274 F HN -0.082 nan 8.300 nan 0.000 0.574 275 G N 3.827 112.774 108.800 0.246 0.000 2.535 275 G HA2 0.599 4.559 3.960 0.000 0.000 0.303 275 G HA3 0.599 4.559 3.960 0.000 0.000 0.303 275 G C -2.568 172.417 174.900 0.142 0.000 1.237 275 G CA -1.315 43.875 45.100 0.150 0.000 0.986 275 G HN 0.414 nan 8.290 nan 0.000 0.494 276 P HA 0.274 nan 4.420 nan 0.000 0.275 276 P C -0.042 177.318 177.300 0.100 0.000 1.266 276 P CA -0.421 62.731 63.100 0.087 0.000 0.793 276 P CB 0.843 32.585 31.700 0.070 0.000 1.074 277 V N 0.474 120.448 119.914 0.100 0.000 3.003 277 V HA 0.067 4.187 4.120 0.000 0.000 0.305 277 V C 1.032 177.225 176.094 0.166 0.000 1.078 277 V CA -0.161 62.220 62.300 0.134 0.000 1.083 277 V CB 0.254 32.158 31.823 0.134 0.000 1.039 277 V HN 0.597 nan 8.190 nan 0.000 0.481 278 D N 1.676 122.226 120.400 0.251 0.000 2.414 278 D HA 0.016 4.656 4.640 0.000 0.000 0.242 278 D C 1.179 177.567 176.300 0.146 0.000 1.129 278 D CA -0.063 54.056 54.000 0.198 0.000 0.885 278 D CB 1.131 42.062 40.800 0.218 0.000 1.198 278 D HN 0.610 nan 8.370 nan 0.000 0.437 279 E N 2.969 123.206 120.200 0.061 0.000 2.118 279 E HA -0.228 4.122 4.350 0.000 0.000 0.195 279 E C 1.719 178.325 176.600 0.011 0.000 0.992 279 E CA 0.980 57.409 56.400 0.049 0.000 0.804 279 E CB -0.099 29.615 29.700 0.024 0.000 0.741 279 E HN 0.622 nan 8.360 nan 0.000 0.458 280 K N 0.131 120.467 120.400 -0.106 0.000 2.442 280 K HA -0.112 4.208 4.320 0.000 0.000 0.198 280 K C 1.270 177.751 176.600 -0.199 0.000 1.042 280 K CA 1.038 57.206 56.287 -0.199 0.000 0.958 280 K CB -0.180 32.125 32.500 -0.326 0.000 0.766 280 K HN 0.119 nan 8.250 nan 0.000 0.474 281 Y N 1.157 121.486 120.300 0.048 0.000 2.510 281 Y HA 0.192 4.742 4.550 0.000 0.000 0.273 281 Y C 1.835 177.778 175.900 0.072 0.000 1.119 281 Y CA -0.209 57.923 58.100 0.052 0.000 1.286 281 Y CB -0.053 38.440 38.460 0.054 0.000 1.061 281 Y HN -0.108 nan 8.280 nan 0.000 0.542 282 L N 0.382 121.735 121.223 0.217 0.000 2.043 282 L HA -0.212 4.128 4.340 0.000 0.000 0.212 282 L C -0.450 176.487 176.870 0.112 0.000 1.075 282 L CA 1.456 56.427 54.840 0.219 0.000 0.752 282 L CB -1.682 40.507 42.059 0.217 0.000 0.891 282 L HN 0.166 nan 8.230 nan 0.000 0.432 283 P HA -0.197 nan 4.420 nan 0.000 0.215 283 P C 1.278 178.586 177.300 0.014 0.000 1.157 283 P CA 1.460 64.559 63.100 -0.002 0.000 0.874 283 P CB 0.025 31.727 31.700 0.003 0.000 0.790 284 E N -0.840 119.404 120.200 0.074 0.000 2.107 284 E HA -0.088 4.262 4.350 0.000 0.000 0.191 284 E C 2.097 178.748 176.600 0.085 0.000 0.982 284 E CA 0.760 57.209 56.400 0.081 0.000 0.809 284 E CB -0.556 29.218 29.700 0.122 0.000 0.756 284 E HN 0.230 nan 8.360 nan 0.000 0.459 285 L N 1.144 122.445 121.223 0.129 0.000 1.994 285 L HA -0.183 4.157 4.340 0.000 0.000 0.208 285 L C 2.710 179.673 176.870 0.157 0.000 1.071 285 L CA 1.248 56.188 54.840 0.167 0.000 0.745 285 L CB -0.454 41.751 42.059 0.244 0.000 0.892 285 L HN 0.048 nan 8.230 nan 0.000 0.431 286 K N 0.448 120.867 120.400 0.031 0.000 2.063 286 K HA -0.213 4.107 4.320 0.000 0.000 0.208 286 K C 2.101 178.619 176.600 -0.138 0.000 1.048 286 K CA 1.532 57.628 56.287 -0.318 0.000 0.928 286 K CB -0.105 31.905 32.500 -0.817 0.000 0.713 286 K HN 0.287 nan 8.250 nan 0.000 0.442 287 A N 0.971 123.746 122.820 -0.073 0.000 1.972 287 A HA -0.138 4.182 4.320 0.000 0.000 0.219 287 A C 1.987 179.579 177.584 0.013 0.000 1.169 287 A CA 1.125 53.143 52.037 -0.031 0.000 0.635 287 A CB -0.369 18.623 19.000 -0.013 0.000 0.810 287 A HN 0.375 nan 8.150 nan 0.000 0.446 288 L N -0.874 120.374 121.223 0.041 0.000 2.131 288 L HA 0.124 4.464 4.340 0.000 0.000 0.206 288 L C 2.681 179.605 176.870 0.090 0.000 1.087 288 L CA 1.614 56.495 54.840 0.067 0.000 0.767 288 L CB -0.490 41.615 42.059 0.076 0.000 0.917 288 L HN 0.312 nan 8.230 nan 0.000 0.441 289 A N -0.894 121.985 122.820 0.098 0.000 1.902 289 A HA -0.270 4.050 4.320 0.000 0.000 0.217 289 A C 2.170 179.814 177.584 0.101 0.000 1.181 289 A CA 1.919 54.027 52.037 0.120 0.000 0.623 289 A CB -0.572 18.516 19.000 0.148 0.000 0.818 289 A HN 0.609 nan 8.150 nan 0.000 0.443 290 Q N -0.981 118.853 119.800 0.057 0.000 2.030 290 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 290 Q C 2.379 178.414 176.000 0.058 0.000 0.986 290 Q CA 1.754 57.581 55.803 0.040 0.000 0.843 290 Q CB -0.270 28.470 28.738 0.003 0.000 0.904 290 Q HN 0.816 nan 8.270 nan 0.000 0.420 291 Q N 0.576 120.414 119.800 0.062 0.000 2.047 291 Q HA -0.243 4.097 4.340 0.000 0.000 0.211 291 Q C 2.090 178.162 176.000 0.120 0.000 1.005 291 Q CA 1.637 57.486 55.803 0.077 0.000 0.866 291 Q CB -0.194 28.590 28.738 0.075 0.000 0.938 291 Q HN 0.407 nan 8.270 nan 0.000 0.414 292 L N -0.418 120.910 121.223 0.175 0.000 2.093 292 L HA -0.189 4.151 4.340 0.000 0.000 0.208 292 L C 2.570 179.575 176.870 0.226 0.000 1.085 292 L CA 0.795 55.816 54.840 0.302 0.000 0.755 292 L CB -0.235 42.066 42.059 0.404 0.000 0.904 292 L HN 0.419 nan 8.230 nan 0.000 0.435 293 M N -0.951 118.739 119.600 0.150 0.000 2.117 293 M HA -0.263 4.218 4.480 0.000 0.000 0.262 293 M C 2.303 178.596 176.300 -0.010 0.000 1.065 293 M CA 1.667 57.006 55.300 0.065 0.000 1.114 293 M CB -0.280 32.370 32.600 0.083 0.000 1.361 293 M HN 0.170 nan 8.290 nan 0.000 0.408 294 Q N 1.270 121.080 119.800 0.017 0.000 2.014 294 Q HA -0.251 4.089 4.340 0.000 0.000 0.207 294 Q C 1.699 177.677 176.000 -0.037 0.000 0.993 294 Q CA 2.562 58.362 55.803 -0.005 0.000 0.850 294 Q CB -0.235 28.512 28.738 0.016 0.000 0.916 294 Q HN 0.679 nan 8.270 nan 0.000 0.417 295 E N -0.701 119.491 120.200 -0.014 0.000 2.274 295 E HA -0.187 4.163 4.350 0.000 0.000 0.194 295 E C 2.025 178.493 176.600 -0.220 0.000 0.996 295 E CA 0.841 57.218 56.400 -0.038 0.000 0.840 295 E CB -0.203 29.548 29.700 0.086 0.000 0.772 295 E HN 0.325 nan 8.360 nan 0.000 0.491 296 R N 1.303 121.580 120.500 -0.371 0.000 2.041 296 R HA 0.116 4.456 4.340 0.000 0.000 0.221 296 R C 0.784 176.837 176.300 -0.411 0.000 1.196 296 R CA 1.279 56.945 56.100 -0.724 0.000 0.969 296 R CB 0.112 29.807 30.300 -1.008 0.000 0.858 296 R HN 0.146 nan 8.270 nan 0.000 0.444 297 G N 0.000 108.645 108.800 -0.258 0.000 5.446 297 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 297 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 297 G CA 0.000 45.004 45.100 -0.161 0.000 0.502 297 G HN 0.000 nan 8.290 nan 0.000 0.925