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 3k28_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKFDKSIAAF EEAQDLXPGG VNSPVRAFKS VGXNPLFXER GKGSKVYDID DATA SEQUENCE GNEYIDYVLS WGPLIHGHAN DRVVEALKAV AERGTSFGAP TEIENKLAKL DATA SEQUENCE VIERVPSIEI VRXVNSGTEA TXSALRLARG YTGRNKILKF IGCYHGHGDS DATA SEQUENCE LLIKAGSGVX XXXXPDSPGV PEGVAKNTIT VAYNDLESVK YAFEQFGDDI DATA SEQUENCE ACVIVEPVAG NXGVVPPQPG FLEGLREVTE QNGALLIFDE VXTGFRVAYN DATA SEQUENCE CGQGYYGVTP DLTCLGKVIG GGLPVGAYGG KAEIXRQVAP SGPIYQAGTL DATA SEQUENCE SGNPLAXAAG YETLVQLTPE SYVEFERKAE XLEAGLRKAA EKHGIPHHIN DATA SEQUENCE RAGSXIGIFF TDEPVINYDA AKSSNLQFFA AYYREXVEQG VFLPPSQFEG DATA SEQUENCE LFLSTVHSDA DIEATIAAAE IAXSKLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 175.909 176.300 -0.651 0.000 0.893 2 R CA 0.000 55.859 56.100 -0.401 0.000 0.921 2 R CB 0.000 30.052 30.300 -0.413 0.000 0.687 3 K N 1.761 121.768 120.400 -0.654 0.000 2.182 3 K HA 0.536 4.853 4.320 -0.005 0.000 0.262 3 K C -0.342 175.845 176.600 -0.688 0.000 0.957 3 K CA -0.378 55.593 56.287 -0.528 0.000 0.842 3 K CB 0.753 33.110 32.500 -0.238 0.000 1.099 3 K HN 0.481 nan 8.250 nan 0.000 0.438 4 F N 0.063 120.014 119.950 0.002 0.000 2.735 4 F HA 0.218 4.742 4.527 -0.005 0.000 0.308 4 F C 1.354 177.147 175.800 -0.011 0.000 1.112 4 F CA -0.785 57.215 58.000 -0.000 0.000 1.235 4 F CB 0.274 39.270 39.000 -0.007 0.000 1.027 4 F HN 0.575 nan 8.300 nan 0.000 0.528 5 D N 1.431 121.875 120.400 0.074 0.000 2.126 5 D HA -0.223 4.414 4.640 -0.005 0.000 0.190 5 D C 1.865 178.177 176.300 0.019 0.000 1.001 5 D CA 1.628 55.652 54.000 0.040 0.000 0.841 5 D CB -0.014 40.787 40.800 0.002 0.000 0.949 5 D HN 0.339 nan 8.370 nan 0.000 0.446 6 K N 0.598 121.000 120.400 0.004 0.000 2.057 6 K HA -0.052 4.265 4.320 -0.005 0.000 0.207 6 K C 2.480 179.028 176.600 -0.086 0.000 1.049 6 K CA 0.864 57.130 56.287 -0.035 0.000 0.931 6 K CB -0.066 32.419 32.500 -0.024 0.000 0.714 6 K HN -0.053 nan 8.250 nan 0.000 0.440 7 S N 1.229 116.923 115.700 -0.009 0.000 2.383 7 S HA -0.078 4.390 4.470 -0.005 0.000 0.227 7 S C 1.961 176.526 174.600 -0.059 0.000 1.026 7 S CA 0.963 59.145 58.200 -0.030 0.000 0.981 7 S CB -0.184 63.118 63.200 0.170 0.000 0.818 7 S HN 0.190 nan 8.310 nan 0.000 0.472 8 I N 1.618 122.204 120.570 0.027 0.000 2.179 8 I HA -0.242 3.925 4.170 -0.005 0.000 0.242 8 I C 2.663 178.792 176.117 0.020 0.000 1.088 8 I CA 1.236 62.574 61.300 0.062 0.000 1.357 8 I CB -0.438 37.606 38.000 0.073 0.000 1.051 8 I HN 0.268 nan 8.210 nan 0.000 0.409 9 A N 0.518 123.311 122.820 -0.046 0.000 1.902 9 A HA -0.143 4.175 4.320 -0.005 0.000 0.217 9 A C 2.508 180.002 177.584 -0.150 0.000 1.181 9 A CA 1.785 53.778 52.037 -0.073 0.000 0.623 9 A CB -0.852 18.106 19.000 -0.069 0.000 0.818 9 A HN 0.437 nan 8.150 nan 0.000 0.443 10 A N -1.630 120.992 122.820 -0.330 0.000 1.969 10 A HA -0.013 4.304 4.320 -0.005 0.000 0.218 10 A C 1.971 179.314 177.584 -0.401 0.000 1.169 10 A CA 1.503 53.196 52.037 -0.573 0.000 0.635 10 A CB -0.620 17.630 19.000 -1.250 0.000 0.810 10 A HN 0.578 nan 8.150 nan 0.000 0.445 11 F N 0.627 120.360 119.950 -0.362 0.000 2.325 11 F HA -0.024 4.500 4.527 -0.006 0.000 0.299 11 F C 2.157 177.981 175.800 0.041 0.000 1.090 11 F CA 1.381 59.426 58.000 0.074 0.000 1.392 11 F CB 0.039 39.172 39.000 0.222 0.000 1.053 11 F HN 0.178 nan 8.300 nan 0.000 0.521 12 E N 0.518 120.696 120.200 -0.037 0.000 2.077 12 E HA -0.207 4.140 4.350 -0.005 0.000 0.193 12 E C 2.215 178.743 176.600 -0.120 0.000 0.989 12 E CA 1.219 57.563 56.400 -0.093 0.000 0.800 12 E CB -0.370 29.307 29.700 -0.039 0.000 0.746 12 E HN 0.541 nan 8.360 nan 0.000 0.452 13 E N 0.192 120.338 120.200 -0.091 0.000 2.051 13 E HA -0.144 4.204 4.350 -0.005 0.000 0.192 13 E C 2.008 178.571 176.600 -0.062 0.000 0.991 13 E CA 0.942 57.303 56.400 -0.065 0.000 0.799 13 E CB -0.058 29.613 29.700 -0.050 0.000 0.748 13 E HN 0.170 nan 8.360 nan 0.000 0.449 14 A N 1.224 124.019 122.820 -0.042 0.000 1.908 14 A HA -0.263 4.054 4.320 -0.005 0.000 0.218 14 A C 1.989 179.481 177.584 -0.153 0.000 1.181 14 A CA 1.556 53.587 52.037 -0.010 0.000 0.627 14 A CB -0.590 18.529 19.000 0.198 0.000 0.818 14 A HN 0.252 nan 8.150 nan 0.000 0.445 15 Q N -0.714 118.879 119.800 -0.345 0.000 2.364 15 Q HA -0.146 4.191 4.340 -0.005 0.000 0.209 15 Q C 0.425 176.333 176.000 -0.153 0.000 0.977 15 Q CA 1.158 56.768 55.803 -0.322 0.000 0.885 15 Q CB -0.061 28.430 28.738 -0.413 0.000 0.941 15 Q HN 0.577 nan 8.270 nan 0.000 0.464 16 D N -0.534 119.800 120.400 -0.110 0.000 2.340 16 D HA 0.163 4.800 4.640 -0.005 0.000 0.217 16 D C 0.160 176.436 176.300 -0.040 0.000 1.081 16 D CA 0.345 54.307 54.000 -0.063 0.000 0.842 16 D CB 0.493 41.263 40.800 -0.051 0.000 0.934 16 D HN 0.150 nan 8.370 nan 0.000 0.511 20 G N 1.069 109.879 108.800 0.018 0.000 2.168 20 G HA2 0.079 4.036 3.960 -0.005 0.000 0.257 20 G HA3 0.079 4.036 3.960 -0.005 0.000 0.257 20 G C 1.002 175.956 174.900 0.090 0.000 0.997 20 G CA 1.042 46.179 45.100 0.062 0.000 0.708 20 G HN 1.813 nan 8.290 nan 0.000 0.520 21 G N -2.741 106.050 108.800 -0.015 0.000 2.168 21 G HA2 0.119 4.076 3.960 -0.005 0.000 0.257 21 G HA3 0.119 4.076 3.960 -0.005 0.000 0.257 21 G C 0.838 175.849 174.900 0.184 0.000 0.997 21 G CA 1.587 46.657 45.100 -0.051 0.000 0.708 21 G HN 2.429 nan 8.290 nan 0.000 0.520 22 V N -4.701 115.303 119.914 0.149 0.000 3.159 22 V HA 0.721 4.838 4.120 -0.005 0.000 0.308 22 V C 0.589 176.721 176.094 0.063 0.000 1.190 22 V CA -0.474 61.906 62.300 0.132 0.000 1.037 22 V CB 1.614 33.524 31.823 0.145 0.000 1.060 22 V HN 0.011 nan 8.190 nan 0.000 0.437 23 N N 0.470 119.195 118.700 0.043 0.000 2.280 23 N HA 0.320 5.057 4.740 -0.005 0.000 0.192 23 N C 0.023 175.529 175.510 -0.008 0.000 1.109 23 N CA 0.438 53.501 53.050 0.020 0.000 0.855 23 N CB 0.561 39.066 38.487 0.030 0.000 0.974 23 N HN 0.721 nan 8.380 nan 0.000 0.482 24 S N -0.872 114.814 115.700 -0.023 0.000 2.548 24 S HA 0.263 4.731 4.470 -0.005 0.000 0.278 24 S C -2.259 172.282 174.600 -0.098 0.000 1.150 24 S CA -1.174 56.977 58.200 -0.082 0.000 0.907 24 S CB 1.254 64.384 63.200 -0.118 0.000 1.108 24 S HN -0.200 nan 8.310 nan 0.000 0.459 25 P HA -0.074 nan 4.420 nan 0.000 0.215 25 P C 1.492 178.719 177.300 -0.122 0.000 1.153 25 P CA 0.636 63.673 63.100 -0.106 0.000 0.853 25 P CB 0.138 31.756 31.700 -0.137 0.000 0.788 26 V N 0.152 119.920 119.914 -0.243 0.000 2.720 26 V HA -0.214 3.903 4.120 -0.005 0.000 0.256 26 V C 2.021 178.045 176.094 -0.117 0.000 1.082 26 V CA 1.615 63.753 62.300 -0.269 0.000 1.101 26 V CB -0.834 30.638 31.823 -0.585 0.000 0.693 26 V HN 0.080 nan 8.190 nan 0.000 0.479 27 R N 0.119 120.602 120.500 -0.028 0.000 2.328 27 R HA 0.046 4.383 4.340 -0.005 0.000 0.207 27 R C 1.997 178.452 176.300 0.258 0.000 1.056 27 R CA 0.949 57.141 56.100 0.154 0.000 1.016 27 R CB -0.355 30.017 30.300 0.120 0.000 0.872 27 R HN 0.555 nan 8.270 nan 0.000 0.471 28 A N 0.310 123.232 122.820 0.169 0.000 2.208 28 A HA 0.032 4.349 4.320 -0.005 0.000 0.209 28 A C 0.204 177.917 177.584 0.215 0.000 1.161 28 A CA -0.030 52.101 52.037 0.157 0.000 0.782 28 A CB -0.278 18.835 19.000 0.188 0.000 0.816 28 A HN 0.363 nan 8.150 nan 0.000 0.477 29 F N -1.439 118.471 119.950 -0.068 0.000 3.084 29 F HA -0.287 4.238 4.527 -0.003 0.000 0.286 29 F C 1.363 177.129 175.800 -0.056 0.000 0.855 29 F CA 1.160 59.119 58.000 -0.068 0.000 1.091 29 F CB -2.083 36.854 39.000 -0.105 0.000 1.177 29 F HN 0.315 nan 8.300 nan 0.000 0.542 30 K N -0.706 119.750 120.400 0.094 0.000 2.148 30 K HA -0.087 4.230 4.320 -0.005 0.000 0.204 30 K C 1.913 178.545 176.600 0.054 0.000 1.050 30 K CA 1.437 57.767 56.287 0.072 0.000 0.942 30 K CB -0.224 32.314 32.500 0.064 0.000 0.724 30 K HN 0.311 nan 8.250 nan 0.000 0.446 31 S N 0.789 116.505 115.700 0.028 0.000 2.419 31 S HA -0.100 4.368 4.470 -0.005 0.000 0.233 31 S C 1.891 176.533 174.600 0.070 0.000 1.016 31 S CA 1.443 59.669 58.200 0.044 0.000 0.974 31 S CB -0.075 63.139 63.200 0.024 0.000 0.786 31 S HN 0.321 nan 8.310 nan 0.000 0.492 32 V N -1.829 118.105 119.914 0.034 0.000 3.578 32 V HA 0.572 4.689 4.120 -0.005 0.000 0.290 32 V C 0.916 177.054 176.094 0.075 0.000 1.376 32 V CA 0.000 62.326 62.300 0.043 0.000 1.083 32 V CB -1.138 30.614 31.823 -0.118 0.000 0.911 32 V HN 0.429 nan 8.190 nan 0.000 0.433 36 P HA 0.102 nan 4.420 nan 0.000 0.265 36 P C -0.714 176.094 177.300 -0.819 0.000 1.193 36 P CA -0.017 62.345 63.100 -1.230 0.000 0.765 36 P CB 0.605 31.745 31.700 -0.933 0.000 0.823 37 L N 3.552 124.156 121.223 -1.033 0.000 2.319 37 L HA 0.302 4.639 4.340 -0.005 0.000 0.280 37 L C 0.496 177.248 176.870 -0.197 0.000 1.099 37 L CA -0.315 54.271 54.840 -0.424 0.000 0.828 37 L CB -0.122 41.637 42.059 -0.500 0.000 1.150 37 L HN 0.282 nan 8.230 nan 0.000 0.442 41 R N -0.361 120.180 120.500 0.068 0.000 2.733 41 R HA 0.792 5.129 4.340 -0.005 0.000 0.272 41 R C -0.731 175.585 176.300 0.028 0.000 1.029 41 R CA -0.804 55.318 56.100 0.036 0.000 0.888 41 R CB 1.401 31.698 30.300 -0.006 0.000 1.251 41 R HN 0.111 nan 8.270 nan 0.000 0.464 42 G N 0.443 109.206 108.800 -0.062 0.000 2.660 42 G HA2 0.585 4.542 3.960 -0.005 0.000 0.294 42 G HA3 0.585 4.542 3.960 -0.005 0.000 0.294 42 G C -1.811 173.127 174.900 0.064 0.000 1.369 42 G CA -0.724 44.241 45.100 -0.225 0.000 0.912 42 G HN 0.473 nan 8.290 nan 0.000 0.479 43 K N 0.340 120.837 120.400 0.163 0.000 2.619 43 K HA 0.604 4.922 4.320 -0.005 0.000 0.251 43 K C 0.609 177.308 176.600 0.165 0.000 0.987 43 K CA 0.836 57.227 56.287 0.174 0.000 0.844 43 K CB 1.107 33.681 32.500 0.124 0.000 1.237 43 K HN 1.914 nan 8.250 nan 0.000 0.447 44 G N 2.312 111.205 108.800 0.155 0.000 2.591 44 G HA2 -0.370 3.587 3.960 -0.005 0.000 0.298 44 G HA3 -0.370 3.587 3.960 -0.005 0.000 0.298 44 G C 0.593 175.531 174.900 0.064 0.000 1.195 44 G CA 0.659 45.809 45.100 0.083 0.000 0.989 44 G HN 1.248 nan 8.290 nan 0.000 0.551 45 S N 0.598 116.240 115.700 -0.096 0.000 2.650 45 S HA 0.337 4.804 4.470 -0.005 0.000 0.219 45 S C 0.630 175.143 174.600 -0.144 0.000 0.960 45 S CA 1.166 59.185 58.200 -0.300 0.000 0.925 45 S CB 0.179 62.915 63.200 -0.774 0.000 0.775 45 S HN 0.589 nan 8.310 nan 0.000 0.525 46 K N 1.387 121.775 120.400 -0.019 0.000 2.182 46 K HA 0.628 4.945 4.320 -0.005 0.000 0.262 46 K C -1.085 175.427 176.600 -0.146 0.000 0.957 46 K CA -0.630 55.593 56.287 -0.106 0.000 0.842 46 K CB 1.937 34.370 32.500 -0.112 0.000 1.099 46 K HN 0.100 nan 8.250 nan 0.000 0.438 47 V N 3.722 123.468 119.914 -0.279 0.000 2.823 47 V HA 0.538 4.655 4.120 -0.005 0.000 0.312 47 V C -1.780 174.104 176.094 -0.351 0.000 1.072 47 V CA -0.776 61.371 62.300 -0.255 0.000 0.937 47 V CB 1.507 33.267 31.823 -0.106 0.000 1.013 47 V HN 0.653 nan 8.190 nan 0.000 0.430 48 Y N 3.969 124.266 120.300 -0.004 0.000 2.376 48 Y HA 0.534 5.081 4.550 -0.005 0.000 0.340 48 Y C 0.116 176.055 175.900 0.065 0.000 0.965 48 Y CA -1.037 57.090 58.100 0.045 0.000 1.078 48 Y CB 1.493 39.945 38.460 -0.013 0.000 1.193 48 Y HN 0.850 nan 8.280 nan 0.000 0.452 49 D N 1.764 122.317 120.400 0.256 0.000 2.451 49 D HA 0.085 4.723 4.640 -0.005 0.000 0.259 49 D C 1.121 177.520 176.300 0.164 0.000 1.201 49 D CA -0.582 53.535 54.000 0.195 0.000 1.028 49 D CB 0.722 41.671 40.800 0.249 0.000 1.095 49 D HN 0.625 nan 8.370 nan 0.000 0.539 50 I N -3.553 117.106 120.570 0.148 0.000 3.001 50 I HA -0.032 4.135 4.170 -0.005 0.000 0.268 50 I C 0.416 176.571 176.117 0.063 0.000 1.267 50 I CA 0.876 62.237 61.300 0.102 0.000 1.472 50 I CB -0.264 37.794 38.000 0.096 0.000 1.089 50 I HN 0.109 nan 8.210 nan 0.000 0.468 51 D N 1.694 122.136 120.400 0.069 0.000 2.340 51 D HA 0.110 4.747 4.640 -0.005 0.000 0.220 51 D C 1.672 177.973 176.300 0.001 0.000 1.039 51 D CA 0.965 54.975 54.000 0.016 0.000 0.866 51 D CB 0.612 41.405 40.800 -0.012 0.000 0.913 51 D HN 0.658 nan 8.370 nan 0.000 0.523 52 G N 1.639 110.464 108.800 0.043 0.000 2.159 52 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.256 52 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.256 52 G C 0.078 175.002 174.900 0.041 0.000 0.977 52 G CA -0.197 44.932 45.100 0.049 0.000 0.652 52 G HN 0.324 nan 8.290 nan 0.000 0.531 53 N N 0.645 119.337 118.700 -0.013 0.000 2.518 53 N HA 0.450 5.187 4.740 -0.005 0.000 0.266 53 N C -0.047 175.274 175.510 -0.316 0.000 1.196 53 N CA 0.057 52.986 53.050 -0.202 0.000 0.947 53 N CB 0.869 39.185 38.487 -0.285 0.000 1.098 53 N HN 0.469 nan 8.380 nan 0.000 0.450 54 E N 1.750 121.645 120.200 -0.507 0.000 2.179 54 E HA 0.293 4.640 4.350 -0.005 0.000 0.275 54 E C -1.451 174.687 176.600 -0.770 0.000 0.945 54 E CA -0.557 55.474 56.400 -0.615 0.000 0.792 54 E CB 0.716 30.195 29.700 -0.369 0.000 1.125 54 E HN 0.469 nan 8.360 nan 0.000 0.397 55 Y N 2.157 122.260 120.300 -0.329 0.000 2.524 55 Y HA 0.395 4.942 4.550 -0.005 0.000 0.347 55 Y C -0.103 175.718 175.900 -0.132 0.000 1.005 55 Y CA -0.991 57.024 58.100 -0.143 0.000 1.025 55 Y CB 1.404 39.843 38.460 -0.036 0.000 1.275 55 Y HN 0.402 nan 8.280 nan 0.000 0.460 56 I N 2.644 123.281 120.570 0.112 0.000 2.396 56 I HA 0.074 4.241 4.170 -0.005 0.000 0.289 56 I C -0.297 175.865 176.117 0.074 0.000 1.056 56 I CA 0.071 61.385 61.300 0.024 0.000 1.365 56 I CB 0.409 38.447 38.000 0.064 0.000 1.407 56 I HN 0.540 nan 8.210 nan 0.000 0.509 57 D N 6.274 126.658 120.400 -0.027 0.000 2.313 57 D HA 0.133 4.770 4.640 -0.005 0.000 0.239 57 D C -0.291 175.943 176.300 -0.110 0.000 1.142 57 D CA 0.025 54.073 54.000 0.080 0.000 0.847 57 D CB 0.603 41.540 40.800 0.229 0.000 1.082 57 D HN 0.341 nan 8.370 nan 0.000 0.480 58 Y N 2.246 122.597 120.300 0.084 0.000 2.584 58 Y HA 0.134 4.681 4.550 -0.005 0.000 0.254 58 Y C 1.605 177.449 175.900 -0.094 0.000 1.177 58 Y CA -0.251 57.852 58.100 0.005 0.000 1.216 58 Y CB 0.863 39.289 38.460 -0.057 0.000 1.172 58 Y HN 0.271 nan 8.280 nan 0.000 0.529 59 V N -0.835 118.974 119.914 -0.175 0.000 2.581 59 V HA -0.075 4.042 4.120 -0.005 0.000 0.240 59 V C 1.253 177.130 176.094 -0.363 0.000 1.054 59 V CA 0.459 62.478 62.300 -0.469 0.000 1.076 59 V CB -0.230 31.020 31.823 -0.956 0.000 0.748 59 V HN 0.373 nan 8.190 nan 0.000 0.474 60 L N 1.587 122.705 121.223 -0.174 0.000 3.739 60 L HA -0.264 4.073 4.340 -0.005 0.000 0.442 60 L C 0.922 177.639 176.870 -0.254 0.000 1.241 60 L CA 0.416 55.134 54.840 -0.204 0.000 0.819 60 L CB -2.106 39.844 42.059 -0.181 0.000 1.679 60 L HN 0.542 nan 8.230 nan 0.000 0.889 61 S N -1.051 114.565 115.700 -0.141 0.000 3.521 61 S HA -0.227 4.240 4.470 -0.005 0.000 0.328 61 S C 0.399 175.025 174.600 0.043 0.000 1.165 61 S CA 1.600 59.806 58.200 0.011 0.000 0.941 61 S CB -1.125 62.103 63.200 0.047 0.000 0.951 61 S HN 0.764 nan 8.310 nan 0.000 0.539 62 W N -2.759 118.337 121.300 -0.340 0.000 3.653 62 W HA -0.103 4.554 4.660 -0.005 0.000 0.339 62 W C 1.287 177.200 176.519 -1.009 0.000 1.296 62 W CA 0.798 57.815 57.345 -0.547 0.000 0.693 62 W CB -1.853 27.490 29.460 -0.196 0.000 2.388 62 W HN 1.471 nan 8.180 nan 0.000 1.300 63 G N -4.136 103.986 108.800 -1.130 0.000 2.796 63 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.198 63 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.198 63 G C -0.578 174.123 174.900 -0.332 0.000 1.062 63 G CA 0.000 44.574 45.100 -0.878 0.000 0.752 63 G HN 0.171 nan 8.290 nan 0.000 0.487 64 P HA 0.079 nan 4.420 nan 0.000 0.218 64 P C 1.109 178.342 177.300 -0.110 0.000 1.148 64 P CA 0.729 63.773 63.100 -0.094 0.000 0.822 64 P CB -0.088 31.586 31.700 -0.043 0.000 0.784 65 L N -0.480 120.648 121.223 -0.159 0.000 2.437 65 L HA 0.104 4.441 4.340 -0.005 0.000 0.243 65 L C 1.545 178.330 176.870 -0.142 0.000 1.346 65 L CA -0.295 54.448 54.840 -0.163 0.000 1.233 65 L CB -0.572 41.322 42.059 -0.275 0.000 1.436 65 L HN -0.082 nan 8.230 nan 0.000 0.416 66 I N 0.342 120.810 120.570 -0.170 0.000 2.567 66 I HA -0.239 3.928 4.170 -0.005 0.000 0.257 66 I C 1.781 177.773 176.117 -0.207 0.000 1.184 66 I CA 1.573 62.749 61.300 -0.207 0.000 1.451 66 I CB -0.217 37.630 38.000 -0.256 0.000 1.089 66 I HN 0.480 nan 8.210 nan 0.000 0.441 67 H N 0.022 119.122 119.070 0.050 0.000 2.486 67 H HA 0.485 5.038 4.556 -0.005 0.000 0.284 67 H C 1.147 176.482 175.328 0.013 0.000 1.103 67 H CA 0.386 56.461 56.048 0.046 0.000 1.089 67 H CB -0.480 29.298 29.762 0.027 0.000 1.603 67 H HN 0.293 nan 8.280 nan 0.000 0.557 68 G N 0.894 109.717 108.800 0.038 0.000 2.645 68 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.239 68 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.239 68 G C -0.482 174.352 174.900 -0.110 0.000 1.331 68 G CA -0.618 44.446 45.100 -0.060 0.000 0.890 68 G HN 0.517 nan 8.290 nan 0.000 0.572 69 H N 0.411 119.515 119.070 0.057 0.000 2.582 69 H HA 0.477 5.031 4.556 -0.004 0.000 0.345 69 H C 1.238 176.604 175.328 0.064 0.000 1.104 69 H CA 0.789 56.875 56.048 0.065 0.000 1.390 69 H CB 1.012 30.818 29.762 0.074 0.000 1.461 69 H HN 2.019 nan 8.280 nan 0.000 0.551 70 A N 3.293 126.219 122.820 0.177 0.000 2.560 70 A HA -0.298 4.019 4.320 -0.005 0.000 0.299 70 A C 0.609 178.245 177.584 0.087 0.000 1.484 70 A CA 0.957 53.065 52.037 0.118 0.000 0.749 70 A CB -2.403 16.664 19.000 0.112 0.000 1.072 70 A HN 0.839 nan 8.150 nan 0.000 0.426 71 N N 0.446 119.195 118.700 0.082 0.000 2.411 71 N HA 0.194 4.932 4.740 -0.005 0.000 0.261 71 N C 0.857 176.386 175.510 0.033 0.000 1.248 71 N CA 0.544 53.627 53.050 0.056 0.000 0.885 71 N CB 0.448 38.976 38.487 0.067 0.000 1.062 71 N HN 0.359 nan 8.380 nan 0.000 0.471 72 D N 3.018 123.428 120.400 0.017 0.000 2.126 72 D HA -0.214 4.423 4.640 -0.005 0.000 0.190 72 D C 1.512 177.818 176.300 0.011 0.000 1.001 72 D CA 1.524 55.532 54.000 0.013 0.000 0.841 72 D CB -0.011 40.791 40.800 0.004 0.000 0.949 72 D HN 0.615 nan 8.370 nan 0.000 0.446 73 R N 0.210 120.707 120.500 -0.004 0.000 2.081 73 R HA -0.087 4.250 4.340 -0.005 0.000 0.235 73 R C 2.463 178.777 176.300 0.023 0.000 1.131 73 R CA 0.747 56.848 56.100 0.001 0.000 0.960 73 R CB -0.364 29.921 30.300 -0.026 0.000 0.856 73 R HN 0.106 nan 8.270 nan 0.000 0.436 74 V N 0.304 120.235 119.914 0.028 0.000 2.307 74 V HA -0.203 3.914 4.120 -0.005 0.000 0.245 74 V C 2.349 178.472 176.094 0.049 0.000 1.045 74 V CA 1.507 63.837 62.300 0.050 0.000 1.024 74 V CB -0.295 31.568 31.823 0.067 0.000 0.651 74 V HN 0.120 nan 8.190 nan 0.000 0.449 75 V N -0.189 119.751 119.914 0.044 0.000 2.287 75 V HA -0.232 3.885 4.120 -0.005 0.000 0.248 75 V C 2.643 178.759 176.094 0.036 0.000 1.053 75 V CA 1.959 64.284 62.300 0.042 0.000 1.027 75 V CB -0.640 31.207 31.823 0.040 0.000 0.646 75 V HN 0.532 nan 8.190 nan 0.000 0.447 76 E N 0.197 120.416 120.200 0.032 0.000 2.110 76 E HA -0.172 4.175 4.350 -0.005 0.000 0.193 76 E C 2.331 178.951 176.600 0.034 0.000 0.988 76 E CA 1.523 57.940 56.400 0.029 0.000 0.804 76 E CB -0.545 29.169 29.700 0.024 0.000 0.745 76 E HN 0.586 nan 8.360 nan 0.000 0.458 77 A N 0.951 123.796 122.820 0.041 0.000 1.930 77 A HA -0.105 4.212 4.320 -0.005 0.000 0.217 77 A C 2.392 180.002 177.584 0.045 0.000 1.175 77 A CA 0.907 52.973 52.037 0.048 0.000 0.627 77 A CB -0.615 18.425 19.000 0.066 0.000 0.815 77 A HN 0.172 nan 8.150 nan 0.000 0.443 78 L N -0.686 120.564 121.223 0.043 0.000 2.017 78 L HA -0.207 4.130 4.340 -0.005 0.000 0.208 78 L C 2.609 179.499 176.870 0.032 0.000 1.073 78 L CA 1.763 56.626 54.840 0.038 0.000 0.745 78 L CB -0.438 41.645 42.059 0.039 0.000 0.894 78 L HN 0.341 nan 8.230 nan 0.000 0.432 79 K N -0.039 120.379 120.400 0.031 0.000 2.057 79 K HA -0.157 4.160 4.320 -0.005 0.000 0.207 79 K C 2.233 178.850 176.600 0.027 0.000 1.049 79 K CA 1.403 57.706 56.287 0.027 0.000 0.931 79 K CB -0.283 32.231 32.500 0.025 0.000 0.714 79 K HN 0.290 nan 8.250 nan 0.000 0.440 80 A N 0.986 123.824 122.820 0.030 0.000 1.902 80 A HA -0.122 4.195 4.320 -0.005 0.000 0.217 80 A C 2.378 179.985 177.584 0.038 0.000 1.181 80 A CA 1.421 53.477 52.037 0.031 0.000 0.623 80 A CB -0.633 18.385 19.000 0.030 0.000 0.818 80 A HN 0.070 nan 8.150 nan 0.000 0.443 81 V N -0.114 119.824 119.914 0.040 0.000 2.307 81 V HA -0.233 3.884 4.120 -0.005 0.000 0.245 81 V C 3.078 179.195 176.094 0.038 0.000 1.045 81 V CA 1.870 64.200 62.300 0.049 0.000 1.024 81 V CB -1.317 30.534 31.823 0.045 0.000 0.651 81 V HN 0.615 nan 8.190 nan 0.000 0.449 82 A N -0.225 122.608 122.820 0.023 0.000 1.917 82 A HA -0.306 4.011 4.320 -0.005 0.000 0.219 82 A C 2.131 179.725 177.584 0.017 0.000 1.182 82 A CA 2.194 54.237 52.037 0.010 0.000 0.633 82 A CB -0.581 18.426 19.000 0.011 0.000 0.819 82 A HN 0.654 nan 8.150 nan 0.000 0.448 83 E N -0.932 119.285 120.200 0.028 0.000 2.265 83 E HA -0.150 4.197 4.350 -0.005 0.000 0.196 83 E C 1.908 178.538 176.600 0.049 0.000 0.996 83 E CA 0.959 57.378 56.400 0.032 0.000 0.832 83 E CB -0.083 29.635 29.700 0.030 0.000 0.756 83 E HN 0.591 nan 8.360 nan 0.000 0.491 84 R N -0.436 120.106 120.500 0.070 0.000 2.334 84 R HA 0.197 4.534 4.340 -0.005 0.000 0.212 84 R C 0.121 176.542 176.300 0.202 0.000 0.897 84 R CA 0.375 56.548 56.100 0.123 0.000 1.056 84 R CB 1.362 31.737 30.300 0.125 0.000 1.046 84 R HN 0.066 nan 8.270 nan 0.000 0.513 85 G N 0.518 109.367 108.800 0.081 0.000 3.226 85 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.685 85 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.685 85 G C 0.357 175.094 174.900 -0.272 0.000 1.207 85 G CA -0.244 44.801 45.100 -0.092 0.000 0.877 85 G HN 0.097 nan 8.290 nan 0.000 0.585 86 T N -1.932 112.444 114.554 -0.297 0.000 3.067 86 T HA 0.569 4.916 4.350 -0.005 0.000 0.257 86 T C 1.063 175.563 174.700 -0.333 0.000 1.105 86 T CA 1.256 63.219 62.100 -0.229 0.000 1.104 86 T CB 0.422 69.215 68.868 -0.126 0.000 0.925 86 T HN 1.813 nan 8.240 nan 0.000 0.498 87 S N -1.070 114.268 115.700 -0.603 0.000 2.543 87 S HA 0.607 5.075 4.470 -0.005 0.000 0.273 87 S C -1.190 172.990 174.600 -0.700 0.000 1.152 87 S CA -0.790 57.128 58.200 -0.470 0.000 0.910 87 S CB 0.852 63.925 63.200 -0.212 0.000 1.105 87 S HN 0.137 nan 8.310 nan 0.000 0.465 88 F N 1.993 121.950 119.950 0.011 0.000 2.747 88 F HA 0.411 4.935 4.527 -0.004 0.000 0.305 88 F C 1.985 177.792 175.800 0.011 0.000 1.065 88 F CA 0.329 58.335 58.000 0.010 0.000 1.230 88 F CB 0.232 39.236 39.000 0.006 0.000 1.027 88 F HN 0.911 nan 8.300 nan 0.000 0.607 89 G N 1.043 109.934 108.800 0.151 0.000 2.143 89 G HA2 0.025 3.982 3.960 -0.005 0.000 0.248 89 G HA3 0.025 3.982 3.960 -0.005 0.000 0.248 89 G C 0.052 175.014 174.900 0.103 0.000 0.991 89 G CA 0.184 45.344 45.100 0.100 0.000 0.689 89 G HN 0.796 nan 8.290 nan 0.000 0.522 90 A N -0.884 122.014 122.820 0.131 0.000 2.566 90 A HA 0.915 5.232 4.320 -0.005 0.000 0.292 90 A C -2.571 175.058 177.584 0.076 0.000 1.112 90 A CA -1.072 51.014 52.037 0.082 0.000 0.707 90 A CB 1.049 20.084 19.000 0.060 0.000 1.302 90 A HN 0.150 nan 8.150 nan 0.000 0.409 91 P HA 0.363 nan 4.420 nan 0.000 0.268 91 P C -0.193 177.116 177.300 0.014 0.000 1.208 91 P CA 0.315 63.430 63.100 0.025 0.000 0.777 91 P CB 0.570 32.272 31.700 0.004 0.000 0.875 92 T N -2.933 111.634 114.554 0.023 0.000 2.906 92 T HA 0.324 4.671 4.350 -0.005 0.000 0.295 92 T C 0.701 175.396 174.700 -0.009 0.000 1.061 92 T CA -0.797 61.308 62.100 0.008 0.000 1.000 92 T CB 1.669 70.585 68.868 0.079 0.000 1.103 92 T HN 0.296 nan 8.240 nan 0.000 0.486 93 E N 0.412 120.594 120.200 -0.029 0.000 2.204 93 E HA -0.023 4.325 4.350 -0.005 0.000 0.194 93 E C 1.689 178.261 176.600 -0.046 0.000 0.989 93 E CA 0.580 56.956 56.400 -0.039 0.000 0.824 93 E CB -0.078 29.592 29.700 -0.050 0.000 0.756 93 E HN 0.660 nan 8.360 nan 0.000 0.477 94 I N 1.381 121.929 120.570 -0.036 0.000 2.361 94 I HA -0.262 3.906 4.170 -0.005 0.000 0.251 94 I C 1.937 178.034 176.117 -0.033 0.000 1.133 94 I CA 1.262 62.529 61.300 -0.055 0.000 1.413 94 I CB 0.118 38.102 38.000 -0.028 0.000 1.073 94 I HN 0.069 nan 8.210 nan 0.000 0.424 95 E N 0.452 120.650 120.200 -0.004 0.000 2.110 95 E HA -0.224 4.123 4.350 -0.005 0.000 0.193 95 E C 1.787 178.384 176.600 -0.005 0.000 0.988 95 E CA 1.256 57.659 56.400 0.005 0.000 0.804 95 E CB -0.058 29.649 29.700 0.012 0.000 0.745 95 E HN 0.520 nan 8.360 nan 0.000 0.458 96 N N 0.879 119.569 118.700 -0.017 0.000 2.084 96 N HA -0.165 4.572 4.740 -0.005 0.000 0.190 96 N C 1.581 177.081 175.510 -0.017 0.000 1.030 96 N CA 0.991 54.031 53.050 -0.018 0.000 0.849 96 N CB -0.196 38.277 38.487 -0.024 0.000 1.012 96 N HN 0.067 nan 8.380 nan 0.000 0.423 97 K N 0.223 120.592 120.400 -0.052 0.000 2.032 97 K HA -0.097 4.220 4.320 -0.005 0.000 0.209 97 K C 1.851 178.473 176.600 0.037 0.000 1.048 97 K CA 0.879 57.115 56.287 -0.085 0.000 0.927 97 K CB -0.192 32.135 32.500 -0.288 0.000 0.712 97 K HN 0.012 nan 8.250 nan 0.000 0.441 98 L N 0.739 122.000 121.223 0.063 0.000 2.072 98 L HA -0.006 4.331 4.340 -0.005 0.000 0.205 98 L C 2.141 179.062 176.870 0.086 0.000 1.079 98 L CA 1.928 56.858 54.840 0.149 0.000 0.752 98 L CB -0.771 41.355 42.059 0.112 0.000 0.906 98 L HN 0.223 nan 8.230 nan 0.000 0.436 99 A N -0.544 122.303 122.820 0.045 0.000 1.883 99 A HA -0.259 4.058 4.320 -0.005 0.000 0.217 99 A C 2.351 179.957 177.584 0.036 0.000 1.186 99 A CA 2.031 54.083 52.037 0.026 0.000 0.624 99 A CB -0.539 18.462 19.000 0.002 0.000 0.822 99 A HN 0.477 nan 8.150 nan 0.000 0.444 100 K N -1.089 119.336 120.400 0.042 0.000 2.032 100 K HA -0.169 4.148 4.320 -0.005 0.000 0.209 100 K C 1.948 178.589 176.600 0.067 0.000 1.048 100 K CA 1.532 57.848 56.287 0.048 0.000 0.927 100 K CB -0.410 32.120 32.500 0.050 0.000 0.712 100 K HN 0.395 nan 8.250 nan 0.000 0.441 101 L N 0.998 122.280 121.223 0.099 0.000 2.046 101 L HA -0.152 4.185 4.340 -0.005 0.000 0.208 101 L C 2.051 178.949 176.870 0.047 0.000 1.077 101 L CA 1.461 56.350 54.840 0.082 0.000 0.747 101 L CB -0.371 41.745 42.059 0.095 0.000 0.896 101 L HN -0.090 nan 8.230 nan 0.000 0.432 102 V N -0.241 119.706 119.914 0.055 0.000 2.343 102 V HA -0.310 3.807 4.120 -0.005 0.000 0.247 102 V C 2.519 178.669 176.094 0.094 0.000 1.051 102 V CA 2.159 64.520 62.300 0.100 0.000 1.036 102 V CB -0.473 31.415 31.823 0.108 0.000 0.654 102 V HN 0.416 nan 8.190 nan 0.000 0.451 103 I N 0.043 120.647 120.570 0.055 0.000 2.226 103 I HA -0.267 3.900 4.170 -0.005 0.000 0.245 103 I C 2.642 178.780 176.117 0.034 0.000 1.100 103 I CA 2.054 63.375 61.300 0.034 0.000 1.374 103 I CB -0.326 37.686 38.000 0.019 0.000 1.057 103 I HN 0.445 nan 8.210 nan 0.000 0.413 104 E N 0.982 121.206 120.200 0.041 0.000 2.107 104 E HA -0.269 4.078 4.350 -0.005 0.000 0.191 104 E C 2.289 178.906 176.600 0.028 0.000 0.982 104 E CA 1.036 57.459 56.400 0.040 0.000 0.809 104 E CB 0.088 29.819 29.700 0.051 0.000 0.756 104 E HN 0.197 nan 8.360 nan 0.000 0.459 105 R N 0.239 120.755 120.500 0.026 0.000 2.119 105 R HA 0.059 4.396 4.340 -0.005 0.000 0.222 105 R C 0.128 176.423 176.300 -0.009 0.000 1.088 105 R CA 0.651 56.738 56.100 -0.021 0.000 0.984 105 R CB 0.241 30.573 30.300 0.054 0.000 0.884 105 R HN -0.021 nan 8.270 nan 0.000 0.447 106 V N 2.353 122.289 119.914 0.036 0.000 2.333 106 V HA 0.256 4.373 4.120 -0.005 0.000 0.274 106 V C -1.811 174.277 176.094 -0.010 0.000 1.028 106 V CA -1.680 60.615 62.300 -0.009 0.000 0.851 106 V CB 1.571 33.392 31.823 -0.002 0.000 1.000 106 V HN 0.126 nan 8.190 nan 0.000 0.456 107 P HA -0.190 nan 4.420 nan 0.000 0.215 107 P C 1.880 179.164 177.300 -0.027 0.000 1.163 107 P CA 1.994 65.086 63.100 -0.013 0.000 0.894 107 P CB 0.125 31.820 31.700 -0.008 0.000 0.791 108 S N -1.246 114.426 115.700 -0.046 0.000 2.447 108 S HA -0.059 4.408 4.470 -0.005 0.000 0.233 108 S C 0.961 175.529 174.600 -0.052 0.000 1.006 108 S CA 0.485 58.644 58.200 -0.068 0.000 0.957 108 S CB -1.267 61.867 63.200 -0.111 0.000 0.773 108 S HN 0.041 nan 8.310 nan 0.000 0.507 109 I N 2.228 122.779 120.570 -0.032 0.000 2.379 109 I HA 0.188 4.355 4.170 -0.005 0.000 0.290 109 I C 0.994 177.097 176.117 -0.023 0.000 1.063 109 I CA -0.054 61.231 61.300 -0.025 0.000 1.351 109 I CB 0.905 38.902 38.000 -0.004 0.000 1.410 109 I HN 0.288 nan 8.210 nan 0.000 0.505 110 E N 5.519 125.698 120.200 -0.035 0.000 2.290 110 E HA 0.260 4.607 4.350 -0.005 0.000 0.199 110 E C -0.055 176.525 176.600 -0.034 0.000 0.912 110 E CA 0.345 56.728 56.400 -0.029 0.000 0.924 110 E CB 0.976 30.656 29.700 -0.033 0.000 0.901 110 E HN 0.380 nan 8.360 nan 0.000 0.487 111 I N 1.455 121.994 120.570 -0.051 0.000 2.582 111 I HA 0.360 4.527 4.170 -0.005 0.000 0.292 111 I C -0.682 175.377 176.117 -0.096 0.000 1.066 111 I CA -0.891 60.370 61.300 -0.065 0.000 1.053 111 I CB 2.068 40.027 38.000 -0.068 0.000 1.241 111 I HN -0.172 nan 8.210 nan 0.000 0.421 112 V N 6.368 126.216 119.914 -0.110 0.000 2.962 112 V HA 0.764 4.881 4.120 -0.005 0.000 0.313 112 V C -0.702 175.256 176.094 -0.227 0.000 1.099 112 V CA -0.436 61.772 62.300 -0.153 0.000 0.971 112 V CB 2.933 34.713 31.823 -0.072 0.000 1.028 112 V HN 0.934 nan 8.190 nan 0.000 0.430 116 N N 0.931 119.664 118.700 0.055 0.000 2.236 116 N HA 0.495 5.232 4.740 -0.005 0.000 0.196 116 N C 0.084 175.624 175.510 0.049 0.000 1.114 116 N CA 0.611 53.690 53.050 0.048 0.000 0.859 116 N CB 0.542 39.054 38.487 0.042 0.000 0.982 116 N HN 1.150 nan 8.380 nan 0.000 0.493 117 S N -3.003 112.726 115.700 0.048 0.000 2.615 117 S HA 0.470 4.937 4.470 -0.005 0.000 0.268 117 S C 0.778 175.400 174.600 0.037 0.000 1.146 117 S CA -0.604 57.623 58.200 0.045 0.000 0.818 117 S CB 0.785 64.007 63.200 0.036 0.000 1.111 117 S HN -0.026 nan 8.310 nan 0.000 0.465 118 G N 0.590 109.412 108.800 0.036 0.000 2.422 118 G HA2 0.007 3.964 3.960 -0.005 0.000 0.218 118 G HA3 0.007 3.964 3.960 -0.005 0.000 0.218 118 G C 1.037 175.912 174.900 -0.041 0.000 1.140 118 G CA 1.429 46.542 45.100 0.021 0.000 0.775 118 G HN 0.778 nan 8.290 nan 0.000 0.545 119 T N 0.794 115.299 114.554 -0.082 0.000 2.746 119 T HA -0.072 4.275 4.350 -0.005 0.000 0.267 119 T C 2.176 176.774 174.700 -0.170 0.000 1.039 119 T CA 1.447 63.430 62.100 -0.195 0.000 1.142 119 T CB -0.136 68.527 68.868 -0.341 0.000 0.866 119 T HN 0.442 nan 8.240 nan 0.000 0.444 120 E N 0.743 120.880 120.200 -0.104 0.000 2.106 120 E HA -0.044 4.303 4.350 -0.005 0.000 0.192 120 E C 2.536 179.081 176.600 -0.092 0.000 0.984 120 E CA 0.888 57.240 56.400 -0.080 0.000 0.806 120 E CB -0.158 29.532 29.700 -0.016 0.000 0.750 120 E HN 0.470 nan 8.360 nan 0.000 0.458 121 A N 1.480 124.276 122.820 -0.040 0.000 1.873 121 A HA -0.105 4.212 4.320 -0.005 0.000 0.215 121 A C 1.893 179.386 177.584 -0.152 0.000 1.186 121 A CA 1.540 53.567 52.037 -0.016 0.000 0.616 121 A CB -0.958 18.094 19.000 0.087 0.000 0.823 121 A HN 0.390 nan 8.150 nan 0.000 0.442 125 A N 1.948 124.443 122.820 -0.542 0.000 1.930 125 A HA 0.142 4.460 4.320 -0.005 0.000 0.217 125 A C 1.881 179.367 177.584 -0.163 0.000 1.175 125 A CA 1.263 53.130 52.037 -0.284 0.000 0.627 125 A CB -0.774 18.133 19.000 -0.156 0.000 0.815 125 A HN 0.439 nan 8.150 nan 0.000 0.443 126 L N -1.165 119.960 121.223 -0.164 0.000 2.046 126 L HA -0.171 4.166 4.340 -0.005 0.000 0.208 126 L C 2.823 179.642 176.870 -0.085 0.000 1.077 126 L CA 1.801 56.574 54.840 -0.112 0.000 0.747 126 L CB -0.548 41.442 42.059 -0.116 0.000 0.896 126 L HN 0.482 nan 8.230 nan 0.000 0.432 127 R N 0.319 120.758 120.500 -0.102 0.000 2.081 127 R HA -0.214 4.124 4.340 -0.005 0.000 0.235 127 R C 2.346 178.630 176.300 -0.026 0.000 1.131 127 R CA 1.440 57.503 56.100 -0.061 0.000 0.960 127 R CB -0.230 30.029 30.300 -0.068 0.000 0.856 127 R HN 0.179 nan 8.270 nan 0.000 0.436 128 L N 0.745 121.944 121.223 -0.041 0.000 2.017 128 L HA -0.054 4.283 4.340 -0.005 0.000 0.208 128 L C 2.253 179.161 176.870 0.063 0.000 1.073 128 L CA 2.182 57.037 54.840 0.024 0.000 0.745 128 L CB -0.803 41.273 42.059 0.030 0.000 0.894 128 L HN 0.243 nan 8.230 nan 0.000 0.432 129 A N -0.476 122.360 122.820 0.027 0.000 1.902 129 A HA -0.214 4.104 4.320 -0.005 0.000 0.217 129 A C 2.433 180.067 177.584 0.083 0.000 1.181 129 A CA 1.786 53.861 52.037 0.063 0.000 0.623 129 A CB -0.521 18.491 19.000 0.019 0.000 0.818 129 A HN 0.500 nan 8.150 nan 0.000 0.443 130 R N -0.963 119.558 120.500 0.035 0.000 2.081 130 R HA -0.083 4.254 4.340 -0.005 0.000 0.235 130 R C 2.421 178.744 176.300 0.038 0.000 1.131 130 R CA 1.202 57.315 56.100 0.022 0.000 0.960 130 R CB -0.621 29.675 30.300 -0.007 0.000 0.856 130 R HN 0.530 nan 8.270 nan 0.000 0.436 131 G N -0.151 108.682 108.800 0.054 0.000 2.402 131 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.216 131 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.216 131 G C 1.230 176.181 174.900 0.085 0.000 1.162 131 G CA 0.518 45.655 45.100 0.062 0.000 0.777 131 G HN 0.318 nan 8.290 nan 0.000 0.539 132 Y N 2.304 122.608 120.300 0.007 0.000 2.181 132 Y HA -0.162 4.385 4.550 -0.005 0.000 0.288 132 Y C 3.121 179.026 175.900 0.009 0.000 1.146 132 Y CA 2.339 60.445 58.100 0.010 0.000 1.164 132 Y CB -0.321 38.146 38.460 0.012 0.000 0.982 132 Y HN 0.281 nan 8.280 nan 0.000 0.515 133 T N -3.609 110.957 114.554 0.020 0.000 3.067 133 T HA 0.212 4.559 4.350 -0.005 0.000 0.257 133 T C 1.635 176.302 174.700 -0.056 0.000 1.105 133 T CA 0.573 62.644 62.100 -0.047 0.000 1.104 133 T CB -0.567 68.335 68.868 0.056 0.000 0.925 133 T HN 0.671 nan 8.240 nan 0.000 0.498 134 G N 1.705 110.486 108.800 -0.032 0.000 2.221 134 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.265 134 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.265 134 G C -0.030 174.862 174.900 -0.014 0.000 1.041 134 G CA 0.100 45.185 45.100 -0.026 0.000 0.807 134 G HN 0.738 nan 8.290 nan 0.000 0.502 135 R N -1.151 119.346 120.500 -0.005 0.000 2.892 135 R HA 0.561 4.898 4.340 -0.005 0.000 0.265 135 R C 0.760 177.048 176.300 -0.020 0.000 1.025 135 R CA -0.933 55.163 56.100 -0.008 0.000 0.982 135 R CB 0.776 31.077 30.300 0.001 0.000 1.185 135 R HN 0.065 nan 8.270 nan 0.000 0.484 136 N N 0.712 119.391 118.700 -0.035 0.000 2.439 136 N HA 0.023 4.760 4.740 -0.005 0.000 0.176 136 N C -0.431 175.029 175.510 -0.083 0.000 1.029 136 N CA 0.805 53.824 53.050 -0.052 0.000 0.886 136 N CB 0.467 38.922 38.487 -0.053 0.000 1.057 136 N HN 0.303 nan 8.380 nan 0.000 0.437 137 K N 1.153 121.486 120.400 -0.111 0.000 2.118 137 K HA 0.432 4.750 4.320 -0.005 0.000 0.264 137 K C -0.118 176.391 176.600 -0.152 0.000 1.000 137 K CA -0.512 55.672 56.287 -0.172 0.000 0.929 137 K CB 1.740 34.073 32.500 -0.279 0.000 1.021 137 K HN 0.033 nan 8.250 nan 0.000 0.463 138 I N -0.975 119.494 120.570 -0.169 0.000 2.608 138 I HA 0.496 4.663 4.170 -0.005 0.000 0.295 138 I C -1.310 174.697 176.117 -0.184 0.000 1.049 138 I CA -0.965 60.248 61.300 -0.146 0.000 1.063 138 I CB 1.564 39.493 38.000 -0.119 0.000 1.248 138 I HN 0.507 nan 8.210 nan 0.000 0.424 139 L N 6.038 127.156 121.223 -0.175 0.000 2.322 139 L HA 0.705 5.042 4.340 -0.005 0.000 0.281 139 L C -0.584 176.126 176.870 -0.268 0.000 1.014 139 L CA -0.254 54.447 54.840 -0.232 0.000 0.815 139 L CB 1.023 42.950 42.059 -0.220 0.000 1.247 139 L HN 0.975 nan 8.230 nan 0.000 0.421 140 K N 2.553 122.755 120.400 -0.331 0.000 2.372 140 K HA 0.608 4.926 4.320 -0.005 0.000 0.251 140 K C -1.521 174.767 176.600 -0.520 0.000 1.055 140 K CA -0.851 55.266 56.287 -0.284 0.000 0.879 140 K CB 1.475 33.965 32.500 -0.017 0.000 1.384 140 K HN 0.246 nan 8.250 nan 0.000 0.465 141 F N 0.853 120.934 119.950 0.219 0.000 2.450 141 F HA 0.442 4.966 4.527 -0.005 0.000 0.332 141 F C 0.377 176.243 175.800 0.110 0.000 1.093 141 F CA -1.075 57.051 58.000 0.211 0.000 1.003 141 F CB 1.123 40.352 39.000 0.382 0.000 1.151 141 F HN 0.276 nan 8.300 nan 0.000 0.474 142 I N 2.246 122.954 120.570 0.231 0.000 2.618 142 I HA 0.218 4.385 4.170 -0.005 0.000 0.284 142 I C 1.166 177.261 176.117 -0.037 0.000 1.146 142 I CA 0.836 62.194 61.300 0.096 0.000 1.425 142 I CB 0.037 38.122 38.000 0.143 0.000 1.383 142 I HN 0.930 nan 8.210 nan 0.000 0.562 143 G N 4.027 112.639 108.800 -0.313 0.000 2.159 143 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.256 143 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.256 143 G C 0.037 174.645 174.900 -0.488 0.000 0.977 143 G CA -0.225 44.359 45.100 -0.861 0.000 0.652 143 G HN 0.624 nan 8.290 nan 0.000 0.531 144 C N 0.082 119.239 119.300 -0.238 0.000 2.355 144 C HA 0.701 5.159 4.460 -0.005 0.000 0.332 144 C C 0.023 174.838 174.990 -0.291 0.000 1.255 144 C CA -1.115 57.759 59.018 -0.240 0.000 1.792 144 C CB 0.543 28.220 27.740 -0.104 0.000 2.300 144 C HN 0.394 nan 8.230 nan 0.000 0.515 145 Y N 2.539 122.553 120.300 -0.476 0.000 2.352 145 Y HA 0.437 4.985 4.550 -0.004 0.000 0.339 145 Y C 0.829 176.427 175.900 -0.503 0.000 0.992 145 Y CA -0.203 57.671 58.100 -0.377 0.000 1.100 145 Y CB 0.534 38.864 38.460 -0.217 0.000 1.192 145 Y HN 0.781 nan 8.280 nan 0.000 0.458 146 H N 4.038 122.749 119.070 -0.598 0.000 2.916 146 H HA 0.402 4.955 4.556 -0.005 0.000 0.262 146 H C 0.661 175.599 175.328 -0.651 0.000 1.178 146 H CA 0.322 56.096 56.048 -0.457 0.000 1.090 146 H CB 0.572 30.201 29.762 -0.221 0.000 1.657 146 H HN 0.912 nan 8.280 nan 0.000 0.601 147 G N 1.384 109.409 108.800 -1.292 0.000 2.525 147 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.685 147 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.685 147 G C 0.141 174.790 174.900 -0.419 0.000 1.290 147 G CA -0.330 44.308 45.100 -0.770 0.000 0.915 147 G HN 0.548 nan 8.290 nan 0.000 0.548 148 H N -0.027 118.989 119.070 -0.091 0.000 2.519 148 H HA 0.395 4.948 4.556 -0.005 0.000 0.289 148 H C 1.112 176.431 175.328 -0.014 0.000 1.040 148 H CA 0.431 56.489 56.048 0.017 0.000 1.165 148 H CB -0.322 29.497 29.762 0.095 0.000 1.462 148 H HN 1.049 nan 8.280 nan 0.000 0.555 149 G N 1.295 110.000 108.800 -0.157 0.000 2.305 149 G HA2 -0.109 3.848 3.960 -0.005 0.000 0.243 149 G HA3 -0.109 3.848 3.960 -0.005 0.000 0.243 149 G C 0.289 175.173 174.900 -0.026 0.000 1.288 149 G CA -0.176 44.864 45.100 -0.100 0.000 0.901 149 G HN 0.244 nan 8.290 nan 0.000 0.516 150 D N 1.906 122.305 120.400 -0.002 0.000 2.133 150 D HA -0.163 4.474 4.640 -0.005 0.000 0.192 150 D C 2.649 178.942 176.300 -0.011 0.000 1.001 150 D CA 1.835 55.840 54.000 0.007 0.000 0.844 150 D CB -0.135 40.668 40.800 0.004 0.000 0.944 150 D HN 0.376 nan 8.370 nan 0.000 0.447 151 S N -0.108 115.572 115.700 -0.032 0.000 2.419 151 S HA -0.077 4.390 4.470 -0.005 0.000 0.235 151 S C 1.983 176.559 174.600 -0.039 0.000 1.019 151 S CA 0.538 58.711 58.200 -0.046 0.000 0.982 151 S CB -0.053 63.109 63.200 -0.064 0.000 0.789 151 S HN 0.275 nan 8.310 nan 0.000 0.490 152 L N 0.346 121.552 121.223 -0.028 0.000 2.585 152 L HA 0.261 4.598 4.340 -0.005 0.000 0.226 152 L C 1.024 177.909 176.870 0.026 0.000 1.113 152 L CA 0.235 55.075 54.840 0.001 0.000 0.876 152 L CB -0.113 41.937 42.059 -0.015 0.000 1.072 152 L HN 0.205 nan 8.230 nan 0.000 0.468 153 L N 1.137 122.376 121.223 0.027 0.000 2.682 153 L HA 0.118 4.455 4.340 -0.005 0.000 0.240 153 L C -0.093 176.794 176.870 0.029 0.000 1.178 153 L CA -0.068 54.803 54.840 0.052 0.000 0.970 153 L CB 0.001 42.098 42.059 0.064 0.000 1.179 153 L HN 0.136 nan 8.230 nan 0.000 0.435 154 I N 1.272 121.851 120.570 0.014 0.000 2.321 154 I HA 0.141 4.308 4.170 -0.005 0.000 0.291 154 I C 0.522 176.640 176.117 0.002 0.000 0.998 154 I CA -0.477 60.823 61.300 0.000 0.000 1.227 154 I CB 1.148 39.137 38.000 -0.019 0.000 1.368 154 I HN 0.197 nan 8.210 nan 0.000 0.466 155 K N 3.709 124.109 120.400 0.000 0.000 3.278 155 K HA -0.212 4.105 4.320 -0.005 0.000 0.270 155 K C 0.719 177.294 176.600 -0.043 0.000 0.955 155 K CA 0.749 57.032 56.287 -0.006 0.000 0.723 155 K CB -1.480 31.026 32.500 0.010 0.000 1.382 155 K HN 0.809 nan 8.250 nan 0.000 0.461 156 A N 0.200 122.998 122.820 -0.036 0.000 2.302 156 A HA 0.409 4.726 4.320 -0.005 0.000 0.219 156 A C 1.286 178.777 177.584 -0.154 0.000 1.243 156 A CA 1.162 53.175 52.037 -0.039 0.000 0.856 156 A CB -0.028 19.029 19.000 0.095 0.000 0.893 156 A HN 1.114 nan 8.150 nan 0.000 0.491 157 G N -0.451 108.195 108.800 -0.256 0.000 2.598 157 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.244 157 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.244 157 G C 0.111 174.872 174.900 -0.231 0.000 1.302 157 G CA -0.324 44.502 45.100 -0.456 0.000 0.903 157 G HN 1.035 nan 8.290 nan 0.000 0.575 158 S N 0.989 116.539 115.700 -0.250 0.000 2.885 158 S HA 0.366 4.833 4.470 -0.005 0.000 0.334 158 S C 1.680 176.182 174.600 -0.163 0.000 1.224 158 S CA 1.689 59.772 58.200 -0.194 0.000 1.080 158 S CB 0.166 63.212 63.200 -0.256 0.000 0.801 158 S HN 2.651 nan 8.310 nan 0.000 0.510 159 G N 2.151 110.879 108.800 -0.120 0.000 2.420 159 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.221 159 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.221 159 G C 0.253 175.078 174.900 -0.124 0.000 1.117 159 G CA -0.083 44.938 45.100 -0.133 0.000 0.657 159 G HN 0.764 nan 8.290 nan 0.000 0.512 167 D N 0.465 120.867 120.400 0.002 0.000 2.341 167 D HA 0.239 4.876 4.640 -0.005 0.000 0.245 167 D C 0.328 176.630 176.300 0.003 0.000 1.106 167 D CA 0.252 54.254 54.000 0.003 0.000 0.905 167 D CB 0.783 41.585 40.800 0.003 0.000 1.202 167 D HN 0.428 nan 8.370 nan 0.000 0.426 168 S N 1.764 117.468 115.700 0.006 0.000 2.810 168 S HA -0.012 4.455 4.470 -0.005 0.000 0.329 168 S C -2.146 172.457 174.600 0.004 0.000 1.231 168 S CA -0.941 57.262 58.200 0.005 0.000 1.042 168 S CB -0.009 63.200 63.200 0.014 0.000 0.756 168 S HN 0.159 nan 8.310 nan 0.000 0.504 169 P HA 0.372 nan 4.420 nan 0.000 0.274 169 P C 1.070 178.372 177.300 0.003 0.000 1.260 169 P CA 0.554 63.655 63.100 0.001 0.000 0.793 169 P CB -0.019 31.681 31.700 -0.001 0.000 1.048 170 G N -1.834 106.968 108.800 0.002 0.000 2.176 170 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.253 170 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.253 170 G C -0.189 174.715 174.900 0.007 0.000 0.979 170 G CA 0.004 45.106 45.100 0.004 0.000 0.641 170 G HN 0.538 nan 8.290 nan 0.000 0.530 171 V N 2.738 122.655 119.914 0.005 0.000 2.333 171 V HA 0.472 4.589 4.120 -0.005 0.000 0.274 171 V C -1.239 174.853 176.094 -0.003 0.000 1.028 171 V CA -1.405 60.897 62.300 0.003 0.000 0.851 171 V CB 1.245 33.071 31.823 0.004 0.000 1.000 171 V HN 0.196 nan 8.190 nan 0.000 0.456 172 P HA 0.157 nan 4.420 nan 0.000 0.272 172 P C 0.865 178.158 177.300 -0.013 0.000 1.230 172 P CA -0.347 62.748 63.100 -0.008 0.000 0.788 172 P CB 0.909 32.605 31.700 -0.008 0.000 0.949 173 E N 1.180 121.372 120.200 -0.013 0.000 2.160 173 E HA -0.154 4.193 4.350 -0.005 0.000 0.195 173 E C 2.040 178.626 176.600 -0.023 0.000 0.991 173 E CA 2.184 58.573 56.400 -0.017 0.000 0.810 173 E CB -1.158 28.534 29.700 -0.013 0.000 0.742 173 E HN 0.615 nan 8.360 nan 0.000 0.466 174 G N -0.301 108.487 108.800 -0.020 0.000 2.462 174 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.220 174 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.220 174 G C 1.622 176.503 174.900 -0.032 0.000 1.121 174 G CA 1.111 46.197 45.100 -0.024 0.000 0.758 174 G HN 0.273 nan 8.290 nan 0.000 0.559 175 V N 0.951 120.847 119.914 -0.030 0.000 2.341 175 V HA 0.095 4.212 4.120 -0.005 0.000 0.240 175 V C 3.227 179.292 176.094 -0.049 0.000 1.035 175 V CA 1.531 63.809 62.300 -0.037 0.000 1.033 175 V CB -0.725 31.081 31.823 -0.027 0.000 0.678 175 V HN 0.411 nan 8.190 nan 0.000 0.464 176 A N 1.484 124.279 122.820 -0.041 0.000 1.948 176 A HA -0.307 4.010 4.320 -0.005 0.000 0.220 176 A C 2.213 179.755 177.584 -0.070 0.000 1.177 176 A CA 2.518 54.526 52.037 -0.048 0.000 0.636 176 A CB -0.634 18.346 19.000 -0.033 0.000 0.815 176 A HN 0.745 nan 8.150 nan 0.000 0.449 177 K N -1.132 119.227 120.400 -0.068 0.000 2.280 177 K HA -0.103 4.215 4.320 -0.005 0.000 0.202 177 K C 0.621 177.137 176.600 -0.141 0.000 1.047 177 K CA 1.537 57.772 56.287 -0.088 0.000 0.942 177 K CB -0.287 32.176 32.500 -0.060 0.000 0.739 177 K HN 0.316 nan 8.250 nan 0.000 0.457 178 N N 0.742 119.364 118.700 -0.131 0.000 2.268 178 N HA 0.037 4.775 4.740 -0.005 0.000 0.204 178 N C -0.733 174.667 175.510 -0.183 0.000 1.124 178 N CA 0.318 53.270 53.050 -0.163 0.000 0.838 178 N CB 1.054 39.470 38.487 -0.117 0.000 0.994 178 N HN 0.127 nan 8.380 nan 0.000 0.489 179 T N 1.278 115.729 114.554 -0.171 0.000 2.786 179 T HA 0.509 4.856 4.350 -0.005 0.000 0.283 179 T C 0.347 174.933 174.700 -0.190 0.000 0.992 179 T CA -0.389 61.613 62.100 -0.164 0.000 0.954 179 T CB 1.526 70.330 68.868 -0.108 0.000 0.934 179 T HN -0.086 nan 8.240 nan 0.000 0.440 180 I N 3.502 123.936 120.570 -0.226 0.000 2.392 180 I HA 0.468 4.635 4.170 -0.005 0.000 0.295 180 I C 0.658 176.673 176.117 -0.169 0.000 0.985 180 I CA -0.681 60.492 61.300 -0.211 0.000 1.221 180 I CB 1.650 39.494 38.000 -0.261 0.000 1.366 180 I HN 0.609 nan 8.210 nan 0.000 0.467 181 T N 2.999 117.485 114.554 -0.114 0.000 2.841 181 T HA 0.798 5.145 4.350 -0.005 0.000 0.283 181 T C -0.638 174.029 174.700 -0.056 0.000 1.000 181 T CA -0.704 61.336 62.100 -0.099 0.000 0.977 181 T CB 1.757 70.600 68.868 -0.041 0.000 0.979 181 T HN 0.252 nan 8.240 nan 0.000 0.446 182 V N 1.576 121.448 119.914 -0.070 0.000 2.962 182 V HA 0.807 4.924 4.120 -0.005 0.000 0.313 182 V C 0.480 176.725 176.094 0.252 0.000 1.099 182 V CA -1.325 61.017 62.300 0.069 0.000 0.971 182 V CB 2.050 33.899 31.823 0.042 0.000 1.028 182 V HN 1.332 nan 8.190 nan 0.000 0.430 183 A N 2.217 125.182 122.820 0.242 0.000 2.477 183 A HA 0.387 4.704 4.320 -0.005 0.000 0.246 183 A C -0.519 177.263 177.584 0.329 0.000 1.078 183 A CA 0.207 52.391 52.037 0.245 0.000 0.770 183 A CB -0.265 18.806 19.000 0.120 0.000 1.011 183 A HN 0.846 nan 8.150 nan 0.000 0.494 184 Y N 2.656 123.036 120.300 0.133 0.000 2.702 184 Y HA -0.009 4.538 4.550 -0.004 0.000 0.336 184 Y C 1.136 176.695 175.900 -0.568 0.000 1.235 184 Y CA 1.575 59.534 58.100 -0.236 0.000 1.492 184 Y CB 0.259 38.610 38.460 -0.183 0.000 1.308 184 Y HN 0.916 nan 8.280 nan 0.000 0.589 185 N N 1.660 119.197 118.700 -1.938 0.000 2.909 185 N HA -0.258 4.479 4.740 -0.005 0.000 0.242 185 N C -1.120 173.898 175.510 -0.821 0.000 0.975 185 N CA 1.369 53.361 53.050 -1.764 0.000 0.921 185 N CB -1.234 36.722 38.487 -0.886 0.000 1.112 185 N HN 0.676 nan 8.380 nan 0.000 0.581 186 D N 1.073 121.216 120.400 -0.427 0.000 2.557 186 D HA 0.215 4.852 4.640 -0.005 0.000 0.236 186 D C 1.251 177.600 176.300 0.082 0.000 1.154 186 D CA -0.478 53.468 54.000 -0.090 0.000 0.985 186 D CB 0.065 40.864 40.800 -0.001 0.000 1.010 186 D HN 0.127 nan 8.370 nan 0.000 0.516 187 L N 2.993 124.278 121.223 0.103 0.000 2.042 187 L HA -0.113 4.224 4.340 -0.005 0.000 0.210 187 L C 1.780 178.636 176.870 -0.022 0.000 1.076 187 L CA 1.818 56.751 54.840 0.153 0.000 0.749 187 L CB -0.161 41.973 42.059 0.126 0.000 0.893 187 L HN 0.214 nan 8.230 nan 0.000 0.432 188 E N -0.341 119.769 120.200 -0.150 0.000 2.118 188 E HA -0.169 4.178 4.350 -0.005 0.000 0.195 188 E C 2.265 178.356 176.600 -0.849 0.000 0.992 188 E CA 1.466 57.589 56.400 -0.461 0.000 0.804 188 E CB -0.472 28.998 29.700 -0.384 0.000 0.741 188 E HN 0.534 nan 8.360 nan 0.000 0.458 189 S N 0.428 115.881 115.700 -0.411 0.000 2.423 189 S HA -0.069 4.398 4.470 -0.005 0.000 0.231 189 S C 2.202 176.788 174.600 -0.023 0.000 1.014 189 S CA 0.653 58.729 58.200 -0.207 0.000 0.965 189 S CB -0.033 63.184 63.200 0.028 0.000 0.785 189 S HN 0.054 nan 8.310 nan 0.000 0.495 190 V N 1.963 121.919 119.914 0.070 0.000 2.307 190 V HA -0.167 3.950 4.120 -0.005 0.000 0.245 190 V C 2.250 178.498 176.094 0.257 0.000 1.045 190 V CA 1.545 63.975 62.300 0.218 0.000 1.024 190 V CB -0.509 31.497 31.823 0.305 0.000 0.651 190 V HN 0.419 nan 8.190 nan 0.000 0.449 191 K N -0.722 119.718 120.400 0.066 0.000 2.063 191 K HA -0.190 4.127 4.320 -0.005 0.000 0.208 191 K C 2.201 178.942 176.600 0.235 0.000 1.048 191 K CA 1.870 58.214 56.287 0.095 0.000 0.928 191 K CB -0.360 32.123 32.500 -0.028 0.000 0.713 191 K HN 0.466 nan 8.250 nan 0.000 0.442 192 Y N 0.503 120.889 120.300 0.144 0.000 2.224 192 Y HA -0.105 4.442 4.550 -0.005 0.000 0.289 192 Y C 2.466 178.424 175.900 0.097 0.000 1.146 192 Y CA 0.429 58.587 58.100 0.097 0.000 1.182 192 Y CB -1.183 37.318 38.460 0.068 0.000 0.983 192 Y HN 0.053 nan 8.280 nan 0.000 0.524 193 A N -0.302 122.677 122.820 0.266 0.000 1.933 193 A HA -0.171 4.147 4.320 -0.005 0.000 0.218 193 A C 2.034 179.691 177.584 0.123 0.000 1.175 193 A CA 1.360 53.514 52.037 0.194 0.000 0.628 193 A CB -1.348 17.734 19.000 0.136 0.000 0.814 193 A HN 0.379 nan 8.150 nan 0.000 0.444 194 F N 0.293 120.317 119.950 0.123 0.000 2.293 194 F HA -0.093 4.431 4.527 -0.005 0.000 0.300 194 F C 2.374 178.204 175.800 0.051 0.000 1.086 194 F CA 1.311 59.367 58.000 0.093 0.000 1.375 194 F CB 0.062 39.102 39.000 0.068 0.000 1.045 194 F HN 0.188 nan 8.300 nan 0.000 0.516 195 E N -0.134 120.178 120.200 0.187 0.000 2.150 195 E HA -0.236 4.111 4.350 -0.005 0.000 0.193 195 E C 2.019 178.590 176.600 -0.049 0.000 0.985 195 E CA 0.981 57.429 56.400 0.080 0.000 0.814 195 E CB -0.311 29.441 29.700 0.086 0.000 0.752 195 E HN 0.545 nan 8.360 nan 0.000 0.466 196 Q N -1.201 118.492 119.800 -0.178 0.000 2.304 196 Q HA 0.010 4.347 4.340 -0.005 0.000 0.204 196 Q C 0.737 176.376 176.000 -0.602 0.000 0.936 196 Q CA 0.478 55.982 55.803 -0.498 0.000 0.878 196 Q CB 0.303 28.540 28.738 -0.835 0.000 0.983 196 Q HN 0.149 nan 8.270 nan 0.000 0.516 197 F N -0.970 118.941 119.950 -0.066 0.000 2.654 197 F HA 0.399 4.923 4.527 -0.005 0.000 0.303 197 F C 1.541 177.258 175.800 -0.139 0.000 1.099 197 F CA 0.081 58.010 58.000 -0.118 0.000 1.270 197 F CB 0.299 39.191 39.000 -0.180 0.000 1.024 197 F HN 0.119 nan 8.300 nan 0.000 0.548 198 G N 0.798 109.635 108.800 0.063 0.000 2.440 198 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.218 198 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.218 198 G C 1.349 176.341 174.900 0.154 0.000 1.154 198 G CA 1.386 46.579 45.100 0.155 0.000 0.767 198 G HN 0.418 nan 8.290 nan 0.000 0.552 199 D N -0.306 120.158 120.400 0.106 0.000 2.340 199 D HA 0.034 4.671 4.640 -0.005 0.000 0.220 199 D C 0.912 177.246 176.300 0.057 0.000 1.039 199 D CA 0.382 54.433 54.000 0.085 0.000 0.866 199 D CB 0.135 40.973 40.800 0.063 0.000 0.913 199 D HN 0.241 nan 8.370 nan 0.000 0.523 200 D N -0.377 120.053 120.400 0.049 0.000 2.469 200 D HA 0.200 4.838 4.640 -0.005 0.000 0.215 200 D C -0.228 176.054 176.300 -0.029 0.000 1.154 200 D CA -0.344 53.669 54.000 0.020 0.000 0.832 200 D CB 0.176 40.998 40.800 0.037 0.000 1.008 200 D HN 0.176 nan 8.370 nan 0.000 0.506 201 I N 1.156 121.697 120.570 -0.048 0.000 2.301 201 I HA 0.256 4.423 4.170 -0.005 0.000 0.292 201 I C 1.417 177.534 176.117 -0.001 0.000 1.046 201 I CA -0.470 60.762 61.300 -0.113 0.000 1.282 201 I CB 1.767 39.547 38.000 -0.367 0.000 1.409 201 I HN -0.061 nan 8.210 nan 0.000 0.484 202 A N 6.089 128.901 122.820 -0.013 0.000 1.897 202 A HA -0.011 4.306 4.320 -0.005 0.000 0.215 202 A C 0.851 178.467 177.584 0.054 0.000 1.181 202 A CA 1.072 53.125 52.037 0.026 0.000 0.620 202 A CB -0.241 18.760 19.000 0.002 0.000 0.821 202 A HN 0.832 nan 8.150 nan 0.000 0.443 203 C N -3.953 115.365 119.300 0.030 0.000 3.285 203 C HA 0.682 5.139 4.460 -0.005 0.000 0.325 203 C C -0.906 174.113 174.990 0.048 0.000 1.304 203 C CA -1.119 57.929 59.018 0.050 0.000 1.319 203 C CB 0.936 28.684 27.740 0.013 0.000 1.640 203 C HN 0.199 nan 8.230 nan 0.000 0.477 204 V N 2.261 122.235 119.914 0.099 0.000 2.398 204 V HA 0.540 4.657 4.120 -0.005 0.000 0.286 204 V C -0.096 176.055 176.094 0.095 0.000 1.026 204 V CA -0.250 62.112 62.300 0.104 0.000 0.868 204 V CB 1.485 33.433 31.823 0.208 0.000 0.982 204 V HN 0.883 nan 8.190 nan 0.000 0.443 205 I N 5.518 126.115 120.570 0.046 0.000 2.378 205 I HA 0.756 4.924 4.170 -0.005 0.000 0.291 205 I C -1.055 175.174 176.117 0.187 0.000 0.992 205 I CA -0.401 60.906 61.300 0.012 0.000 1.154 205 I CB 1.605 39.458 38.000 -0.246 0.000 1.315 205 I HN 0.484 nan 8.210 nan 0.000 0.448 206 V N 6.951 127.030 119.914 0.276 0.000 2.932 206 V HA 0.418 4.536 4.120 -0.005 0.000 0.307 206 V C -0.922 175.319 176.094 0.245 0.000 1.147 206 V CA -0.456 62.084 62.300 0.399 0.000 0.951 206 V CB 2.491 34.498 31.823 0.306 0.000 1.031 206 V HN 0.795 nan 8.190 nan 0.000 0.426 207 E N 6.711 127.081 120.200 0.284 0.000 2.259 207 E HA 0.283 4.630 4.350 -0.005 0.000 0.281 207 E C -1.868 174.719 176.600 -0.021 0.000 1.037 207 E CA -1.562 54.901 56.400 0.105 0.000 0.854 207 E CB 1.638 31.377 29.700 0.064 0.000 1.051 207 E HN 0.530 nan 8.360 nan 0.000 0.409 208 P HA -0.111 nan 4.420 nan 0.000 0.218 208 P C -0.192 177.114 177.300 0.009 0.000 1.149 208 P CA 0.848 63.760 63.100 -0.314 0.000 0.817 208 P CB 0.346 31.852 31.700 -0.323 0.000 0.785 209 V N -0.446 119.510 119.914 0.071 0.000 2.483 209 V HA 0.564 4.681 4.120 -0.005 0.000 0.297 209 V C 0.038 176.118 176.094 -0.023 0.000 1.027 209 V CA -1.534 60.825 62.300 0.098 0.000 0.855 209 V CB 1.325 33.221 31.823 0.121 0.000 0.995 209 V HN -0.015 nan 8.190 nan 0.000 0.424 210 A N 3.311 126.007 122.820 -0.206 0.000 2.488 210 A HA 0.606 4.923 4.320 -0.005 0.000 0.249 210 A C 1.209 178.696 177.584 -0.161 0.000 1.083 210 A CA 0.589 52.386 52.037 -0.400 0.000 0.768 210 A CB 0.490 18.917 19.000 -0.955 0.000 1.017 210 A HN 1.218 nan 8.150 nan 0.000 0.496 211 G N 1.647 110.390 108.800 -0.095 0.000 2.945 211 G HA2 0.144 4.101 3.960 -0.005 0.000 0.225 211 G HA3 0.144 4.101 3.960 -0.005 0.000 0.225 211 G C 0.505 175.421 174.900 0.027 0.000 1.046 211 G CA 0.219 45.313 45.100 -0.011 0.000 0.842 211 G HN 0.723 nan 8.290 nan 0.000 0.543 215 V N 0.625 120.617 119.914 0.129 0.000 2.427 215 V HA 0.450 4.567 4.120 -0.005 0.000 0.268 215 V C -0.110 176.118 176.094 0.223 0.000 1.046 215 V CA -0.214 62.142 62.300 0.094 0.000 0.970 215 V CB 0.851 32.661 31.823 -0.021 0.000 1.001 215 V HN 0.558 nan 8.190 nan 0.000 0.476 216 V N 8.395 128.366 119.914 0.095 0.000 2.357 216 V HA 0.333 4.450 4.120 -0.005 0.000 0.281 216 V C -2.362 173.790 176.094 0.096 0.000 1.015 216 V CA -1.772 60.571 62.300 0.073 0.000 0.827 216 V CB 1.688 33.501 31.823 -0.018 0.000 1.018 216 V HN 0.697 nan 8.190 nan 0.000 0.432 217 P HA 0.233 nan 4.420 nan 0.000 0.272 217 P C -2.560 174.821 177.300 0.136 0.000 1.230 217 P CA -1.272 61.924 63.100 0.160 0.000 0.788 217 P CB 0.030 31.837 31.700 0.178 0.000 0.949 218 P HA 0.059 nan 4.420 nan 0.000 0.275 218 P C -0.528 176.704 177.300 -0.114 0.000 1.228 218 P CA -0.025 63.028 63.100 -0.080 0.000 0.786 218 P CB 0.584 32.180 31.700 -0.174 0.000 0.927 219 Q N 2.283 121.981 119.800 -0.170 0.000 2.354 219 Q HA 0.261 4.598 4.340 -0.005 0.000 0.244 219 Q C -1.975 173.992 176.000 -0.055 0.000 0.969 219 Q CA -1.592 54.145 55.803 -0.109 0.000 0.885 219 Q CB -0.610 28.031 28.738 -0.163 0.000 1.241 219 Q HN 0.364 nan 8.270 nan 0.000 0.461 220 P HA -0.057 nan 4.420 nan 0.000 0.261 220 P C 0.534 177.830 177.300 -0.007 0.000 1.173 220 P CA 1.299 64.390 63.100 -0.014 0.000 0.760 220 P CB 0.215 31.912 31.700 -0.004 0.000 0.783 221 G N 2.276 111.072 108.800 -0.007 0.000 2.205 221 G HA2 -0.382 3.575 3.960 -0.005 0.000 0.261 221 G HA3 -0.382 3.575 3.960 -0.005 0.000 0.261 221 G C 0.761 175.668 174.900 0.010 0.000 0.980 221 G CA 0.267 45.364 45.100 -0.005 0.000 0.632 221 G HN 0.499 nan 8.290 nan 0.000 0.533 222 F N 1.216 121.064 119.950 -0.170 0.000 2.039 222 F HA 0.197 4.721 4.527 -0.005 0.000 0.294 222 F C 2.573 178.258 175.800 -0.192 0.000 1.130 222 F CA 2.208 60.071 58.000 -0.227 0.000 1.189 222 F CB -0.588 38.194 39.000 -0.362 0.000 0.983 222 F HN 0.161 nan 8.300 nan 0.000 0.471 223 L N -0.096 120.923 121.223 -0.340 0.000 2.046 223 L HA -0.190 4.147 4.340 -0.005 0.000 0.208 223 L C 2.308 179.084 176.870 -0.157 0.000 1.077 223 L CA 1.577 56.218 54.840 -0.332 0.000 0.747 223 L CB -0.845 41.111 42.059 -0.170 0.000 0.896 223 L HN 0.131 nan 8.230 nan 0.000 0.432 224 E N 0.464 120.606 120.200 -0.098 0.000 2.077 224 E HA -0.156 4.191 4.350 -0.005 0.000 0.193 224 E C 2.235 178.779 176.600 -0.093 0.000 0.989 224 E CA 1.245 57.608 56.400 -0.062 0.000 0.800 224 E CB -0.561 29.118 29.700 -0.036 0.000 0.746 224 E HN 0.460 nan 8.360 nan 0.000 0.452 225 G N 0.692 109.422 108.800 -0.116 0.000 2.422 225 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.218 225 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.218 225 G C 1.498 176.303 174.900 -0.158 0.000 1.146 225 G CA 0.658 45.688 45.100 -0.117 0.000 0.769 225 G HN 0.146 nan 8.290 nan 0.000 0.547 226 L N -0.233 120.853 121.223 -0.228 0.000 2.093 226 L HA -0.008 4.329 4.340 -0.005 0.000 0.208 226 L C 2.887 179.679 176.870 -0.130 0.000 1.085 226 L CA 1.192 55.920 54.840 -0.186 0.000 0.755 226 L CB -0.361 41.554 42.059 -0.241 0.000 0.904 226 L HN 0.166 nan 8.230 nan 0.000 0.435 227 R N 0.856 121.289 120.500 -0.110 0.000 2.081 227 R HA -0.172 4.165 4.340 -0.005 0.000 0.235 227 R C 2.012 178.244 176.300 -0.114 0.000 1.131 227 R CA 1.624 57.663 56.100 -0.100 0.000 0.960 227 R CB -0.249 30.001 30.300 -0.083 0.000 0.856 227 R HN 0.390 nan 8.270 nan 0.000 0.436 228 E N -0.650 119.479 120.200 -0.118 0.000 2.015 228 E HA -0.161 4.186 4.350 -0.005 0.000 0.191 228 E C 1.972 178.466 176.600 -0.176 0.000 0.991 228 E CA 1.446 57.775 56.400 -0.119 0.000 0.802 228 E CB -0.362 29.280 29.700 -0.096 0.000 0.759 228 E HN 0.153 nan 8.360 nan 0.000 0.447 229 V N 1.742 121.506 119.914 -0.248 0.000 2.332 229 V HA -0.284 3.833 4.120 -0.005 0.000 0.248 229 V C 2.576 178.299 176.094 -0.617 0.000 1.055 229 V CA 2.630 64.655 62.300 -0.458 0.000 1.038 229 V CB -0.681 30.815 31.823 -0.545 0.000 0.651 229 V HN 0.568 nan 8.190 nan 0.000 0.450 230 T N -0.642 113.670 114.554 -0.404 0.000 2.701 230 T HA -0.232 4.115 4.350 -0.005 0.000 0.263 230 T C 1.739 176.368 174.700 -0.118 0.000 1.040 230 T CA 1.598 63.567 62.100 -0.217 0.000 1.147 230 T CB -0.650 68.187 68.868 -0.053 0.000 0.865 230 T HN 0.817 nan 8.240 nan 0.000 0.426 231 E N 1.324 121.460 120.200 -0.106 0.000 2.150 231 E HA -0.221 4.126 4.350 -0.005 0.000 0.193 231 E C 2.281 178.848 176.600 -0.056 0.000 0.985 231 E CA 0.988 57.352 56.400 -0.060 0.000 0.814 231 E CB -0.449 29.217 29.700 -0.056 0.000 0.752 231 E HN 0.610 nan 8.360 nan 0.000 0.466 232 Q N 0.079 119.823 119.800 -0.094 0.000 2.230 232 Q HA 0.034 4.371 4.340 -0.005 0.000 0.202 232 Q C 1.288 177.261 176.000 -0.045 0.000 0.963 232 Q CA 0.889 56.648 55.803 -0.073 0.000 0.866 232 Q CB 0.150 28.831 28.738 -0.096 0.000 0.931 232 Q HN 0.364 nan 8.270 nan 0.000 0.452 233 N N -1.218 117.449 118.700 -0.055 0.000 2.205 233 N HA 0.074 4.812 4.740 -0.005 0.000 0.201 233 N C 0.448 176.025 175.510 0.111 0.000 1.128 233 N CA 0.751 53.836 53.050 0.060 0.000 0.867 233 N CB 1.605 40.187 38.487 0.158 0.000 0.996 233 N HN 0.289 nan 8.380 nan 0.000 0.503 234 G N 1.000 109.840 108.800 0.067 0.000 2.148 234 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.254 234 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.254 234 G C 0.212 175.181 174.900 0.115 0.000 0.981 234 G CA 0.364 45.511 45.100 0.078 0.000 0.670 234 G HN 0.553 nan 8.290 nan 0.000 0.528 235 A N -0.313 122.600 122.820 0.155 0.000 2.302 235 A HA 0.814 5.131 4.320 -0.005 0.000 0.285 235 A C 0.656 178.311 177.584 0.119 0.000 1.105 235 A CA -0.441 51.706 52.037 0.183 0.000 0.816 235 A CB 0.658 19.868 19.000 0.351 0.000 1.067 235 A HN 0.722 nan 8.150 nan 0.000 0.489 236 L N 0.781 122.066 121.223 0.104 0.000 2.421 236 L HA 0.374 4.711 4.340 -0.005 0.000 0.263 236 L C -0.373 176.518 176.870 0.035 0.000 1.122 236 L CA -0.712 54.159 54.840 0.052 0.000 0.804 236 L CB 1.074 43.154 42.059 0.034 0.000 1.150 236 L HN 0.651 nan 8.230 nan 0.000 0.457 237 L N 3.156 124.367 121.223 -0.019 0.000 2.287 237 L HA 0.512 4.849 4.340 -0.005 0.000 0.287 237 L C -0.580 176.263 176.870 -0.046 0.000 1.022 237 L CA 0.151 54.979 54.840 -0.020 0.000 0.814 237 L CB 0.977 42.979 42.059 -0.094 0.000 1.217 237 L HN 0.306 nan 8.230 nan 0.000 0.420 238 I N 5.474 126.069 120.570 0.042 0.000 2.378 238 I HA 0.309 4.476 4.170 -0.005 0.000 0.291 238 I C -0.870 175.395 176.117 0.246 0.000 0.992 238 I CA -0.478 60.856 61.300 0.057 0.000 1.154 238 I CB 1.167 39.176 38.000 0.016 0.000 1.315 238 I HN 0.382 nan 8.210 nan 0.000 0.448 239 F N 4.030 123.983 119.950 0.006 0.000 2.405 239 F HA 0.211 4.735 4.527 -0.005 0.000 0.355 239 F C 0.561 176.381 175.800 0.034 0.000 1.121 239 F CA -1.247 56.772 58.000 0.031 0.000 1.112 239 F CB 0.844 39.861 39.000 0.028 0.000 1.126 239 F HN 0.389 nan 8.300 nan 0.000 0.481 240 D N 3.765 124.295 120.400 0.216 0.000 2.393 240 D HA 0.066 4.703 4.640 -0.005 0.000 0.232 240 D C 0.183 176.563 176.300 0.133 0.000 1.192 240 D CA 0.203 54.300 54.000 0.163 0.000 0.882 240 D CB 0.355 41.303 40.800 0.247 0.000 1.038 240 D HN 0.561 nan 8.370 nan 0.000 0.499 241 E N 2.740 123.004 120.200 0.107 0.000 2.496 241 E HA 0.107 4.454 4.350 -0.005 0.000 0.202 241 E C 0.496 177.122 176.600 0.042 0.000 1.021 241 E CA -0.385 56.045 56.400 0.050 0.000 1.015 241 E CB 1.013 30.719 29.700 0.010 0.000 1.102 241 E HN 0.316 nan 8.360 nan 0.000 0.452 245 G N 1.685 110.423 108.800 -0.103 0.000 2.225 245 G HA2 0.370 4.327 3.960 -0.005 0.000 0.245 245 G HA3 0.370 4.327 3.960 -0.005 0.000 0.245 245 G C 0.441 175.170 174.900 -0.285 0.000 1.249 245 G CA 0.318 45.186 45.100 -0.387 0.000 0.919 245 G HN 0.691 nan 8.290 nan 0.000 0.486 246 F N -0.619 119.362 119.950 0.051 0.000 2.973 246 F HA -0.264 4.260 4.527 -0.005 0.000 0.299 246 F C 1.748 177.721 175.800 0.290 0.000 0.737 246 F CA 1.466 59.541 58.000 0.124 0.000 1.151 246 F CB -1.387 37.673 39.000 0.099 0.000 1.440 246 F HN 0.613 nan 8.300 nan 0.000 0.367 247 R N -0.023 120.638 120.500 0.267 0.000 2.197 247 R HA 0.281 4.618 4.340 -0.005 0.000 0.188 247 R C 1.768 178.180 176.300 0.186 0.000 1.015 247 R CA 0.818 57.053 56.100 0.225 0.000 1.132 247 R CB -0.079 30.276 30.300 0.091 0.000 1.134 247 R HN 0.103 nan 8.270 nan 0.000 0.560 248 V N 1.319 121.249 119.914 0.027 0.000 2.427 248 V HA 0.102 4.219 4.120 -0.005 0.000 0.248 248 V C 0.907 176.896 176.094 -0.175 0.000 1.051 248 V CA 1.504 63.734 62.300 -0.117 0.000 1.048 248 V CB -0.150 31.558 31.823 -0.191 0.000 0.666 248 V HN 0.510 nan 8.190 nan 0.000 0.456 249 A N -3.022 119.672 122.820 -0.209 0.000 2.601 249 A HA 0.548 4.865 4.320 -0.005 0.000 0.291 249 A C -0.042 177.005 177.584 -0.895 0.000 1.075 249 A CA -0.267 51.492 52.037 -0.463 0.000 0.671 249 A CB 0.112 18.978 19.000 -0.223 0.000 1.277 249 A HN 0.012 nan 8.150 nan 0.000 0.417 250 Y N 1.094 120.659 120.300 -1.226 0.000 2.114 250 Y HA -0.212 4.335 4.550 -0.005 0.000 0.282 250 Y C 1.325 177.075 175.900 -0.250 0.000 1.165 250 Y CA 2.967 60.600 58.100 -0.778 0.000 1.148 250 Y CB -0.062 38.215 38.460 -0.305 0.000 0.972 250 Y HN 0.732 nan 8.280 nan 0.000 0.504 251 N N -0.551 118.043 118.700 -0.177 0.000 2.320 251 N HA 0.237 4.974 4.740 -0.005 0.000 0.237 251 N C -0.914 174.518 175.510 -0.130 0.000 1.129 251 N CA 0.251 53.212 53.050 -0.148 0.000 0.854 251 N CB 0.119 38.593 38.487 -0.022 0.000 1.083 251 N HN 0.207 nan 8.380 nan 0.000 0.504 252 C N -2.112 117.071 119.300 -0.195 0.000 0.168 252 C HA -0.163 4.295 4.460 -0.005 0.000 0.017 252 C C 2.398 177.363 174.990 -0.043 0.000 0.171 252 C CA -0.591 58.318 59.018 -0.181 0.000 0.499 252 C CB -0.992 26.598 27.740 -0.250 0.000 3.212 252 C HN 0.569 nan 8.230 nan 0.000 1.118 253 G N 0.309 109.115 108.800 0.009 0.000 2.440 253 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.218 253 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.218 253 G C 1.283 176.351 174.900 0.280 0.000 1.154 253 G CA 1.486 46.668 45.100 0.135 0.000 0.767 253 G HN 1.086 nan 8.290 nan 0.000 0.552 254 Q N -0.056 119.935 119.800 0.318 0.000 2.084 254 Q HA 0.022 4.359 4.340 -0.005 0.000 0.202 254 Q C 2.556 178.684 176.000 0.214 0.000 0.978 254 Q CA 1.632 57.676 55.803 0.403 0.000 0.844 254 Q CB -0.801 28.124 28.738 0.312 0.000 0.898 254 Q HN 0.316 nan 8.270 nan 0.000 0.426 255 G N 0.244 109.117 108.800 0.121 0.000 2.402 255 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.216 255 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.216 255 G C 1.161 176.108 174.900 0.078 0.000 1.162 255 G CA 0.722 45.866 45.100 0.074 0.000 0.777 255 G HN 0.425 nan 8.290 nan 0.000 0.539 256 Y N 0.485 120.728 120.300 -0.095 0.000 2.145 256 Y HA -0.130 4.417 4.550 -0.004 0.000 0.286 256 Y C 2.223 177.963 175.900 -0.266 0.000 1.145 256 Y CA 1.399 59.356 58.100 -0.238 0.000 1.148 256 Y CB -0.123 38.084 38.460 -0.422 0.000 0.981 256 Y HN 0.263 nan 8.280 nan 0.000 0.507 257 Y N -0.608 119.734 120.300 0.070 0.000 2.482 257 Y HA 0.275 4.822 4.550 -0.005 0.000 0.270 257 Y C 1.881 177.783 175.900 0.003 0.000 1.152 257 Y CA 0.259 58.354 58.100 -0.009 0.000 1.292 257 Y CB -0.134 38.376 38.460 0.084 0.000 1.070 257 Y HN 0.175 nan 8.280 nan 0.000 0.528 258 G N 0.804 109.688 108.800 0.140 0.000 2.221 258 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.265 258 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.265 258 G C -0.518 174.442 174.900 0.100 0.000 1.041 258 G CA 0.325 45.477 45.100 0.086 0.000 0.807 258 G HN 0.141 nan 8.290 nan 0.000 0.502 259 V N 0.493 120.508 119.914 0.169 0.000 2.448 259 V HA 0.623 4.740 4.120 -0.005 0.000 0.295 259 V C 0.385 176.489 176.094 0.016 0.000 1.025 259 V CA -0.326 62.048 62.300 0.123 0.000 0.859 259 V CB 2.012 33.976 31.823 0.235 0.000 0.988 259 V HN 0.314 nan 8.190 nan 0.000 0.431 260 T N 7.826 122.313 114.554 -0.113 0.000 2.743 260 T HA 0.429 4.776 4.350 -0.005 0.000 0.292 260 T C -2.352 172.127 174.700 -0.368 0.000 0.972 260 T CA -0.921 61.056 62.100 -0.206 0.000 0.967 260 T CB 1.498 70.300 68.868 -0.111 0.000 0.926 260 T HN 0.517 nan 8.240 nan 0.000 0.459 261 P HA 0.356 nan 4.420 nan 0.000 0.278 261 P C 0.134 177.254 177.300 -0.299 0.000 1.266 261 P CA -0.504 62.235 63.100 -0.601 0.000 0.807 261 P CB 1.303 32.437 31.700 -0.943 0.000 1.094 262 D N -0.348 119.921 120.400 -0.217 0.000 2.123 262 D HA 0.025 4.662 4.640 -0.005 0.000 0.200 262 D C 0.690 176.911 176.300 -0.132 0.000 0.976 262 D CA 1.432 55.340 54.000 -0.152 0.000 0.831 262 D CB 0.170 40.898 40.800 -0.121 0.000 0.974 262 D HN 0.276 nan 8.370 nan 0.000 0.469 263 L N -0.464 120.692 121.223 -0.112 0.000 2.371 263 L HA 0.390 4.727 4.340 -0.005 0.000 0.262 263 L C -0.490 176.365 176.870 -0.025 0.000 1.006 263 L CA -0.483 54.326 54.840 -0.051 0.000 0.818 263 L CB 2.740 44.791 42.059 -0.013 0.000 1.354 263 L HN -0.315 nan 8.230 nan 0.000 0.415 264 T N 0.087 114.656 114.554 0.025 0.000 2.893 264 T HA 0.458 4.805 4.350 -0.005 0.000 0.293 264 T C -0.988 173.772 174.700 0.100 0.000 1.027 264 T CA -0.347 61.793 62.100 0.068 0.000 0.988 264 T CB 1.514 70.408 68.868 0.042 0.000 1.043 264 T HN 0.492 nan 8.240 nan 0.000 0.461 265 C N 3.527 122.891 119.300 0.107 0.000 2.382 265 C HA 0.810 5.267 4.460 -0.005 0.000 0.327 265 C C -0.189 174.861 174.990 0.100 0.000 1.250 265 C CA -0.855 58.230 59.018 0.112 0.000 1.707 265 C CB -0.318 27.468 27.740 0.076 0.000 2.272 265 C HN 0.741 nan 8.230 nan 0.000 0.506 266 L N 2.154 123.448 121.223 0.118 0.000 2.333 266 L HA 0.969 5.306 4.340 -0.005 0.000 0.263 266 L C 0.485 177.438 176.870 0.138 0.000 1.014 266 L CA -0.048 54.871 54.840 0.131 0.000 0.820 266 L CB 2.154 44.329 42.059 0.194 0.000 1.352 266 L HN 0.917 nan 8.230 nan 0.000 0.421 267 G N -0.607 108.284 108.800 0.151 0.000 2.490 267 G HA2 0.396 4.353 3.960 -0.005 0.000 0.308 267 G HA3 0.396 4.353 3.960 -0.005 0.000 0.308 267 G C -0.946 174.034 174.900 0.133 0.000 1.286 267 G CA -0.140 45.036 45.100 0.127 0.000 0.825 267 G HN 0.539 nan 8.290 nan 0.000 0.479 268 K N -2.235 118.221 120.400 0.095 0.000 4.289 268 K HA -0.309 4.008 4.320 -0.005 0.000 0.230 268 K C 1.920 178.563 176.600 0.072 0.000 0.717 268 K CA 2.159 58.488 56.287 0.070 0.000 0.703 268 K CB -1.777 30.757 32.500 0.057 0.000 0.779 268 K HN 0.482 nan 8.250 nan 0.000 0.801 269 V N 1.831 121.808 119.914 0.105 0.000 2.469 269 V HA -0.231 3.886 4.120 -0.005 0.000 0.251 269 V C 2.244 178.371 176.094 0.056 0.000 1.064 269 V CA 2.252 64.607 62.300 0.092 0.000 1.066 269 V CB -0.532 31.397 31.823 0.177 0.000 0.667 269 V HN 0.431 nan 8.190 nan 0.000 0.461 270 I N 0.600 121.241 120.570 0.119 0.000 2.530 270 I HA -0.199 3.968 4.170 -0.005 0.000 0.257 270 I C 2.025 178.139 176.117 -0.006 0.000 1.179 270 I CA 1.584 62.887 61.300 0.005 0.000 1.440 270 I CB -0.224 37.866 38.000 0.151 0.000 1.087 270 I HN 0.412 nan 8.210 nan 0.000 0.440 271 G N -0.749 108.068 108.800 0.029 0.000 2.796 271 G HA2 0.093 4.050 3.960 -0.005 0.000 0.210 271 G HA3 0.093 4.050 3.960 -0.005 0.000 0.210 271 G C 1.247 176.161 174.900 0.023 0.000 1.146 271 G CA 0.429 45.547 45.100 0.030 0.000 0.779 271 G HN 0.554 nan 8.290 nan 0.000 0.535 272 G N -0.268 108.538 108.800 0.010 0.000 2.321 272 G HA2 0.190 4.147 3.960 -0.005 0.000 0.287 272 G HA3 0.190 4.147 3.960 -0.005 0.000 0.287 272 G C 1.165 176.076 174.900 0.018 0.000 1.018 272 G CA 1.303 46.408 45.100 0.009 0.000 0.855 272 G HN 1.819 nan 8.290 nan 0.000 0.507 273 G N -2.886 105.925 108.800 0.018 0.000 2.229 273 G HA2 0.036 3.993 3.960 -0.005 0.000 0.189 273 G HA3 0.036 3.993 3.960 -0.005 0.000 0.189 273 G C 0.101 175.028 174.900 0.044 0.000 1.000 273 G CA 0.253 45.371 45.100 0.029 0.000 0.663 273 G HN 1.108 nan 8.290 nan 0.000 0.493 274 L N 1.048 122.296 121.223 0.042 0.000 2.322 274 L HA 0.690 5.028 4.340 -0.005 0.000 0.269 274 L C -2.206 174.691 176.870 0.045 0.000 1.012 274 L CA -2.244 52.623 54.840 0.044 0.000 0.815 274 L CB 1.593 43.677 42.059 0.041 0.000 1.295 274 L HN -0.168 nan 8.230 nan 0.000 0.438 275 P HA 0.233 nan 4.420 nan 0.000 0.273 275 P C -1.386 175.942 177.300 0.048 0.000 1.319 275 P CA 0.022 63.151 63.100 0.048 0.000 0.885 275 P CB 0.387 32.115 31.700 0.047 0.000 1.015 276 V N 3.004 122.950 119.914 0.053 0.000 2.888 276 V HA 0.852 4.969 4.120 -0.005 0.000 0.309 276 V C 0.392 176.529 176.094 0.071 0.000 1.114 276 V CA -0.569 61.765 62.300 0.057 0.000 0.940 276 V CB 2.405 34.259 31.823 0.052 0.000 1.021 276 V HN 0.596 nan 8.190 nan 0.000 0.426 277 G N 1.438 110.284 108.800 0.077 0.000 2.733 277 G HA2 0.997 4.954 3.960 -0.005 0.000 0.288 277 G HA3 0.997 4.954 3.960 -0.005 0.000 0.288 277 G C -1.243 173.723 174.900 0.110 0.000 1.373 277 G CA -0.260 44.897 45.100 0.096 0.000 0.895 277 G HN 1.381 nan 8.290 nan 0.000 0.479 278 A N -0.804 122.098 122.820 0.138 0.000 2.605 278 A HA 0.807 5.124 4.320 -0.005 0.000 0.294 278 A C -1.662 176.045 177.584 0.204 0.000 1.062 278 A CA -0.722 51.393 52.037 0.129 0.000 0.682 278 A CB 1.094 20.144 19.000 0.082 0.000 1.278 278 A HN 1.959 nan 8.150 nan 0.000 0.410 279 Y N -0.671 119.637 120.300 0.014 0.000 2.442 279 Y HA 0.875 5.422 4.550 -0.005 0.000 0.344 279 Y C 0.100 175.997 175.900 -0.006 0.000 0.976 279 Y CA -0.457 57.644 58.100 0.001 0.000 1.040 279 Y CB 1.615 40.065 38.460 -0.017 0.000 1.228 279 Y HN 1.296 nan 8.280 nan 0.000 0.451 280 G N 0.116 108.932 108.800 0.026 0.000 2.682 280 G HA2 0.738 4.695 3.960 -0.005 0.000 0.290 280 G HA3 0.738 4.695 3.960 -0.005 0.000 0.290 280 G C -0.849 174.037 174.900 -0.023 0.000 1.425 280 G CA -0.537 44.526 45.100 -0.061 0.000 0.807 280 G HN 1.502 nan 8.290 nan 0.000 0.482 281 G N -1.047 107.721 108.800 -0.054 0.000 2.404 281 G HA2 0.372 4.329 3.960 -0.005 0.000 0.253 281 G HA3 0.372 4.329 3.960 -0.005 0.000 0.253 281 G C -1.117 173.734 174.900 -0.082 0.000 1.253 281 G CA -0.924 44.136 45.100 -0.067 0.000 0.917 281 G HN 0.631 nan 8.290 nan 0.000 0.480 282 K N 0.696 121.033 120.400 -0.105 0.000 2.489 282 K HA 0.367 4.684 4.320 -0.005 0.000 0.278 282 K C 1.532 178.072 176.600 -0.101 0.000 1.000 282 K CA 0.442 56.667 56.287 -0.103 0.000 1.012 282 K CB 1.308 33.729 32.500 -0.131 0.000 0.903 282 K HN 0.686 nan 8.250 nan 0.000 0.485 283 A N 3.722 126.502 122.820 -0.068 0.000 1.908 283 A HA -0.222 4.095 4.320 -0.005 0.000 0.218 283 A C 1.912 179.467 177.584 -0.048 0.000 1.181 283 A CA 1.845 53.851 52.037 -0.051 0.000 0.627 283 A CB -0.396 18.585 19.000 -0.030 0.000 0.818 283 A HN 0.927 nan 8.150 nan 0.000 0.445 284 E N 0.470 120.644 120.200 -0.044 0.000 2.204 284 E HA -0.084 4.263 4.350 -0.005 0.000 0.194 284 E C 0.942 177.515 176.600 -0.045 0.000 0.989 284 E CA 0.454 56.855 56.400 0.001 0.000 0.824 284 E CB -0.555 29.180 29.700 0.058 0.000 0.756 284 E HN 0.652 nan 8.360 nan 0.000 0.477 288 Q N 0.885 120.726 119.800 0.068 0.000 2.472 288 Q HA 0.150 4.487 4.340 -0.005 0.000 0.208 288 Q C 0.257 176.303 176.000 0.077 0.000 0.958 288 Q CA 0.616 56.476 55.803 0.094 0.000 0.932 288 Q CB 0.571 29.405 28.738 0.161 0.000 1.007 288 Q HN 0.127 nan 8.270 nan 0.000 0.508 289 V N 1.739 121.688 119.914 0.059 0.000 2.614 289 V HA 0.249 4.367 4.120 -0.005 0.000 0.291 289 V C 0.437 176.542 176.094 0.019 0.000 1.049 289 V CA -0.713 61.617 62.300 0.051 0.000 1.038 289 V CB 0.973 32.835 31.823 0.065 0.000 0.980 289 V HN 0.201 nan 8.190 nan 0.000 0.481 290 A N 7.912 130.732 122.820 0.000 0.000 2.540 290 A HA 0.321 4.638 4.320 -0.005 0.000 0.239 290 A C -0.898 176.660 177.584 -0.043 0.000 1.061 290 A CA -0.543 51.492 52.037 -0.004 0.000 0.758 290 A CB -0.058 18.943 19.000 0.002 0.000 0.991 290 A HN 0.779 nan 8.150 nan 0.000 0.502 291 P HA 0.031 nan 4.420 nan 0.000 0.261 291 P C 1.157 178.477 177.300 0.033 0.000 1.268 291 P CA 0.728 63.848 63.100 0.034 0.000 0.833 291 P CB 0.509 32.230 31.700 0.034 0.000 1.231 292 S N -0.713 114.999 115.700 0.020 0.000 2.402 292 S HA 0.122 4.590 4.470 -0.005 0.000 0.229 292 S C 1.135 175.756 174.600 0.035 0.000 1.021 292 S CA 1.162 59.375 58.200 0.022 0.000 0.974 292 S CB -0.572 62.635 63.200 0.012 0.000 0.800 292 S HN 0.305 nan 8.310 nan 0.000 0.484 293 G N -0.015 108.812 108.800 0.044 0.000 3.015 293 G HA2 0.544 4.501 3.960 -0.005 0.000 0.281 293 G HA3 0.544 4.501 3.960 -0.005 0.000 0.281 293 G C -2.639 172.304 174.900 0.073 0.000 1.386 293 G CA -0.766 44.369 45.100 0.058 0.000 0.959 293 G HN 0.083 nan 8.290 nan 0.000 0.522 294 P HA 0.184 nan 4.420 nan 0.000 0.251 294 P C 0.368 177.736 177.300 0.113 0.000 1.223 294 P CA 0.091 63.245 63.100 0.090 0.000 0.796 294 P CB 0.431 32.170 31.700 0.066 0.000 1.068 295 I N 0.818 121.448 120.570 0.101 0.000 2.363 295 I HA 0.062 4.229 4.170 -0.005 0.000 0.292 295 I C 0.358 176.541 176.117 0.110 0.000 1.075 295 I CA -0.740 60.621 61.300 0.102 0.000 1.333 295 I CB -0.258 37.791 38.000 0.082 0.000 1.415 295 I HN -0.124 nan 8.210 nan 0.000 0.502 296 Y N 7.361 127.680 120.300 0.033 0.000 2.402 296 Y HA 0.236 4.783 4.550 -0.005 0.000 0.333 296 Y C 0.156 176.078 175.900 0.037 0.000 1.076 296 Y CA 0.385 58.506 58.100 0.034 0.000 1.299 296 Y CB 0.390 38.864 38.460 0.023 0.000 1.197 296 Y HN 0.502 nan 8.280 nan 0.000 0.517 297 Q N 4.612 124.100 119.800 -0.520 0.000 2.309 297 Q HA 0.748 5.086 4.340 -0.005 0.000 0.273 297 Q C -2.168 173.543 176.000 -0.482 0.000 1.040 297 Q CA -0.697 54.908 55.803 -0.330 0.000 0.834 297 Q CB 2.117 30.815 28.738 -0.067 0.000 1.345 297 Q HN 0.823 nan 8.270 nan 0.000 0.414 298 A N 1.261 123.929 122.820 -0.253 0.000 2.587 298 A HA 0.976 5.294 4.320 -0.005 0.000 0.293 298 A C -1.087 176.493 177.584 -0.007 0.000 1.087 298 A CA -0.033 51.922 52.037 -0.136 0.000 0.692 298 A CB 2.034 20.999 19.000 -0.058 0.000 1.291 298 A HN 0.754 nan 8.150 nan 0.000 0.407 299 G N -0.724 108.084 108.800 0.013 0.000 2.753 299 G HA2 0.492 4.449 3.960 -0.005 0.000 0.297 299 G HA3 0.492 4.449 3.960 -0.005 0.000 0.297 299 G C 0.185 175.106 174.900 0.036 0.000 1.430 299 G CA 0.458 45.579 45.100 0.034 0.000 1.040 299 G HN 0.674 nan 8.290 nan 0.000 0.530 300 T N 1.942 116.520 114.554 0.040 0.000 2.708 300 T HA -0.078 4.269 4.350 -0.005 0.000 0.266 300 T C 1.885 176.601 174.700 0.026 0.000 1.037 300 T CA 0.803 62.925 62.100 0.035 0.000 1.146 300 T CB -0.058 68.830 68.868 0.034 0.000 0.865 300 T HN 0.206 nan 8.240 nan 0.000 0.435 301 L N 1.423 122.660 121.223 0.022 0.000 2.607 301 L HA 0.297 4.634 4.340 -0.005 0.000 0.228 301 L C 0.631 177.513 176.870 0.020 0.000 1.123 301 L CA 0.339 55.187 54.840 0.014 0.000 0.890 301 L CB -0.824 41.242 42.059 0.012 0.000 1.103 301 L HN 0.134 nan 8.230 nan 0.000 0.468 302 S N 0.189 115.904 115.700 0.026 0.000 2.537 302 S HA 0.317 4.784 4.470 -0.005 0.000 0.286 302 S C 1.323 175.938 174.600 0.025 0.000 1.299 302 S CA 0.562 58.778 58.200 0.027 0.000 1.067 302 S CB 0.776 63.992 63.200 0.026 0.000 0.864 302 S HN 0.621 nan 8.310 nan 0.000 0.494 303 G N 2.888 111.704 108.800 0.026 0.000 2.153 303 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.252 303 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.252 303 G C 0.086 175.008 174.900 0.036 0.000 0.994 303 G CA 0.112 45.229 45.100 0.028 0.000 0.698 303 G HN 0.917 nan 8.290 nan 0.000 0.521 304 N N 0.402 119.117 118.700 0.026 0.000 2.454 304 N HA 0.168 4.905 4.740 -0.005 0.000 0.254 304 N C -0.846 174.681 175.510 0.028 0.000 1.228 304 N CA -0.512 52.547 53.050 0.014 0.000 0.900 304 N CB 1.505 39.980 38.487 -0.020 0.000 1.089 304 N HN 0.136 nan 8.380 nan 0.000 0.449 305 P HA -0.171 nan 4.420 nan 0.000 0.216 305 P C 1.763 179.087 177.300 0.040 0.000 1.150 305 P CA 0.636 63.776 63.100 0.067 0.000 0.837 305 P CB 0.191 31.976 31.700 0.142 0.000 0.786 306 L N -0.455 120.776 121.223 0.013 0.000 2.012 306 L HA -0.043 4.294 4.340 -0.005 0.000 0.210 306 L C 1.505 178.394 176.870 0.031 0.000 1.073 306 L CA 1.413 56.263 54.840 0.017 0.000 0.748 306 L CB -1.463 40.594 42.059 -0.002 0.000 0.891 306 L HN -0.104 nan 8.230 nan 0.000 0.431 310 A N 0.439 123.306 122.820 0.079 0.000 1.883 310 A HA 0.206 4.523 4.320 -0.005 0.000 0.217 310 A C 2.349 179.969 177.584 0.061 0.000 1.186 310 A CA 2.665 54.743 52.037 0.068 0.000 0.624 310 A CB -1.343 17.689 19.000 0.053 0.000 0.822 310 A HN 1.426 nan 8.150 nan 0.000 0.444 311 G N -1.983 106.849 108.800 0.053 0.000 2.404 311 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.215 311 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.215 311 G C 1.575 176.477 174.900 0.004 0.000 1.174 311 G CA 1.234 46.340 45.100 0.010 0.000 0.780 311 G HN 0.568 nan 8.290 nan 0.000 0.537 312 Y N 1.508 121.790 120.300 -0.030 0.000 2.114 312 Y HA -0.099 4.448 4.550 -0.005 0.000 0.284 312 Y C 2.857 178.752 175.900 -0.008 0.000 1.143 312 Y CA 2.066 60.150 58.100 -0.027 0.000 1.135 312 Y CB 0.081 38.535 38.460 -0.010 0.000 0.980 312 Y HN 0.151 nan 8.280 nan 0.000 0.499 313 E N -0.581 119.677 120.200 0.096 0.000 2.153 313 E HA -0.152 4.195 4.350 -0.005 0.000 0.194 313 E C 2.140 178.728 176.600 -0.020 0.000 0.988 313 E CA 1.572 57.989 56.400 0.028 0.000 0.811 313 E CB -0.538 29.214 29.700 0.087 0.000 0.746 313 E HN 0.507 nan 8.360 nan 0.000 0.466 314 T N 1.779 116.347 114.554 0.023 0.000 2.668 314 T HA -0.045 4.302 4.350 -0.005 0.000 0.262 314 T C 2.130 176.892 174.700 0.104 0.000 1.045 314 T CA 0.780 62.958 62.100 0.131 0.000 1.152 314 T CB -0.213 68.687 68.868 0.054 0.000 0.864 314 T HN 0.094 nan 8.240 nan 0.000 0.419 315 L N 0.729 121.879 121.223 -0.122 0.000 2.093 315 L HA -0.009 4.328 4.340 -0.005 0.000 0.208 315 L C 2.676 179.458 176.870 -0.147 0.000 1.085 315 L CA 0.712 55.432 54.840 -0.199 0.000 0.755 315 L CB -0.656 41.154 42.059 -0.414 0.000 0.904 315 L HN 0.133 nan 8.230 nan 0.000 0.435 316 V N -0.117 119.618 119.914 -0.300 0.000 2.626 316 V HA -0.258 3.859 4.120 -0.005 0.000 0.252 316 V C 2.217 178.262 176.094 -0.082 0.000 1.067 316 V CA 1.658 63.792 62.300 -0.276 0.000 1.081 316 V CB -0.186 31.307 31.823 -0.550 0.000 0.686 316 V HN 0.537 nan 8.190 nan 0.000 0.468 317 Q N -0.578 119.197 119.800 -0.042 0.000 2.451 317 Q HA 0.158 4.495 4.340 -0.005 0.000 0.206 317 Q C 0.217 176.275 176.000 0.098 0.000 0.947 317 Q CA 0.135 55.912 55.803 -0.044 0.000 0.937 317 Q CB 0.201 28.767 28.738 -0.287 0.000 1.025 317 Q HN 0.507 nan 8.270 nan 0.000 0.511 318 L N 1.599 122.948 121.223 0.210 0.000 2.276 318 L HA 0.252 4.589 4.340 -0.005 0.000 0.286 318 L C 0.368 177.464 176.870 0.376 0.000 1.061 318 L CA -0.400 54.620 54.840 0.299 0.000 0.807 318 L CB 1.121 43.411 42.059 0.385 0.000 1.177 318 L HN 0.026 nan 8.230 nan 0.000 0.429 319 T N -0.628 114.087 114.554 0.269 0.000 2.907 319 T HA 0.465 4.812 4.350 -0.005 0.000 0.290 319 T C -2.255 172.455 174.700 0.016 0.000 1.066 319 T CA -2.019 60.151 62.100 0.117 0.000 1.012 319 T CB 2.005 70.869 68.868 -0.007 0.000 1.184 319 T HN 0.161 nan 8.240 nan 0.000 0.522 320 P HA -0.062 nan 4.420 nan 0.000 0.217 320 P C 1.045 178.352 177.300 0.012 0.000 1.148 320 P CA 1.080 64.033 63.100 -0.245 0.000 0.828 320 P CB 0.024 31.499 31.700 -0.375 0.000 0.783 321 E N -0.767 119.399 120.200 -0.055 0.000 2.153 321 E HA -0.117 4.230 4.350 -0.005 0.000 0.194 321 E C 2.066 178.583 176.600 -0.138 0.000 0.988 321 E CA 1.222 57.582 56.400 -0.066 0.000 0.811 321 E CB -1.123 28.533 29.700 -0.074 0.000 0.746 321 E HN 0.193 nan 8.360 nan 0.000 0.466 322 S N 0.052 115.624 115.700 -0.213 0.000 2.383 322 S HA -0.180 4.287 4.470 -0.005 0.000 0.229 322 S C 1.592 175.629 174.600 -0.937 0.000 1.030 322 S CA 1.296 59.135 58.200 -0.602 0.000 1.002 322 S CB -0.393 62.399 63.200 -0.680 0.000 0.829 322 S HN 0.356 nan 8.310 nan 0.000 0.467 323 Y N 0.807 120.959 120.300 -0.246 0.000 2.337 323 Y HA 0.057 4.604 4.550 -0.005 0.000 0.293 323 Y C 2.431 178.337 175.900 0.011 0.000 1.123 323 Y CA 0.061 58.161 58.100 -0.000 0.000 1.201 323 Y CB -0.709 37.855 38.460 0.172 0.000 1.011 323 Y HN 0.030 nan 8.280 nan 0.000 0.545 324 V N 0.111 120.072 119.914 0.078 0.000 2.343 324 V HA -0.271 3.846 4.120 -0.005 0.000 0.247 324 V C 2.344 178.442 176.094 0.007 0.000 1.051 324 V CA 2.223 64.554 62.300 0.051 0.000 1.036 324 V CB -0.446 31.390 31.823 0.021 0.000 0.654 324 V HN 0.274 nan 8.190 nan 0.000 0.451 325 E N 0.149 120.293 120.200 -0.094 0.000 2.072 325 E HA -0.173 4.175 4.350 -0.005 0.000 0.191 325 E C 1.895 178.492 176.600 -0.005 0.000 0.985 325 E CA 1.442 57.787 56.400 -0.092 0.000 0.801 325 E CB -0.343 29.252 29.700 -0.174 0.000 0.750 325 E HN 0.484 nan 8.360 nan 0.000 0.452 326 F N 1.352 121.289 119.950 -0.021 0.000 2.095 326 F HA -0.116 4.408 4.527 -0.005 0.000 0.298 326 F C 2.243 178.044 175.800 0.002 0.000 1.104 326 F CA 1.556 59.542 58.000 -0.023 0.000 1.232 326 F CB -0.903 38.073 39.000 -0.040 0.000 0.987 326 F HN 0.168 nan 8.300 nan 0.000 0.475 327 E N -0.358 119.974 120.200 0.220 0.000 2.110 327 E HA -0.232 4.115 4.350 -0.005 0.000 0.193 327 E C 2.363 179.018 176.600 0.091 0.000 0.988 327 E CA 1.032 57.513 56.400 0.134 0.000 0.804 327 E CB -0.233 29.544 29.700 0.128 0.000 0.745 327 E HN 0.296 nan 8.360 nan 0.000 0.458 328 R N 1.403 121.951 120.500 0.080 0.000 2.081 328 R HA -0.146 4.191 4.340 -0.005 0.000 0.235 328 R C 1.918 178.253 176.300 0.058 0.000 1.131 328 R CA 1.468 57.602 56.100 0.056 0.000 0.960 328 R CB 0.088 30.413 30.300 0.042 0.000 0.856 328 R HN 0.007 nan 8.270 nan 0.000 0.436 329 K N -0.187 120.261 120.400 0.080 0.000 2.103 329 K HA -0.023 4.294 4.320 -0.005 0.000 0.204 329 K C 2.093 178.725 176.600 0.052 0.000 1.052 329 K CA 1.090 57.425 56.287 0.080 0.000 0.945 329 K CB -0.040 32.531 32.500 0.119 0.000 0.722 329 K HN 0.213 nan 8.250 nan 0.000 0.443 330 A N 1.731 124.580 122.820 0.048 0.000 1.930 330 A HA -0.145 4.172 4.320 -0.005 0.000 0.217 330 A C 1.324 178.906 177.584 -0.003 0.000 1.175 330 A CA 0.816 52.855 52.037 0.003 0.000 0.627 330 A CB -0.281 18.719 19.000 -0.000 0.000 0.815 330 A HN 0.343 nan 8.150 nan 0.000 0.443 334 E N 1.686 121.852 120.200 -0.058 0.000 2.058 334 E HA -0.233 4.114 4.350 -0.005 0.000 0.194 334 E C 1.898 178.469 176.600 -0.049 0.000 0.997 334 E CA 1.894 58.258 56.400 -0.061 0.000 0.801 334 E CB 0.087 29.759 29.700 -0.048 0.000 0.746 334 E HN 0.481 nan 8.360 nan 0.000 0.450 335 A N 0.694 123.496 122.820 -0.031 0.000 1.902 335 A HA -0.081 4.236 4.320 -0.005 0.000 0.217 335 A C 2.430 179.994 177.584 -0.032 0.000 1.181 335 A CA 1.759 53.781 52.037 -0.025 0.000 0.623 335 A CB -1.166 17.827 19.000 -0.012 0.000 0.818 335 A HN 0.478 nan 8.150 nan 0.000 0.443 336 G N -0.311 108.470 108.800 -0.031 0.000 2.402 336 G HA2 -0.099 3.858 3.960 -0.005 0.000 0.216 336 G HA3 -0.099 3.858 3.960 -0.005 0.000 0.216 336 G C 1.545 176.418 174.900 -0.045 0.000 1.162 336 G CA 0.952 46.035 45.100 -0.029 0.000 0.777 336 G HN 0.425 nan 8.290 nan 0.000 0.539 337 L N -0.286 120.898 121.223 -0.065 0.000 2.093 337 L HA 0.032 4.369 4.340 -0.005 0.000 0.208 337 L C 2.897 179.673 176.870 -0.156 0.000 1.085 337 L CA 1.014 55.797 54.840 -0.094 0.000 0.755 337 L CB -0.325 41.663 42.059 -0.118 0.000 0.904 337 L HN 0.169 nan 8.230 nan 0.000 0.435 338 R N 0.699 121.121 120.500 -0.130 0.000 2.073 338 R HA -0.207 4.130 4.340 -0.005 0.000 0.234 338 R C 2.397 178.593 176.300 -0.175 0.000 1.134 338 R CA 1.643 57.651 56.100 -0.154 0.000 0.952 338 R CB -0.077 30.206 30.300 -0.028 0.000 0.850 338 R HN 0.181 nan 8.270 nan 0.000 0.433 339 K N -0.182 120.159 120.400 -0.098 0.000 2.026 339 K HA -0.124 4.193 4.320 -0.005 0.000 0.208 339 K C 1.924 178.469 176.600 -0.092 0.000 1.048 339 K CA 1.459 57.699 56.287 -0.079 0.000 0.929 339 K CB -0.156 32.316 32.500 -0.046 0.000 0.713 339 K HN 0.256 nan 8.250 nan 0.000 0.439 340 A N 1.004 123.784 122.820 -0.066 0.000 1.902 340 A HA -0.094 4.224 4.320 -0.005 0.000 0.217 340 A C 2.314 179.895 177.584 -0.006 0.000 1.181 340 A CA 1.875 53.919 52.037 0.012 0.000 0.623 340 A CB -0.776 18.252 19.000 0.047 0.000 0.818 340 A HN 0.482 nan 8.150 nan 0.000 0.443 341 A N -0.265 122.446 122.820 -0.181 0.000 1.898 341 A HA -0.147 4.170 4.320 -0.005 0.000 0.216 341 A C 1.919 179.361 177.584 -0.235 0.000 1.181 341 A CA 1.628 53.495 52.037 -0.284 0.000 0.620 341 A CB -0.492 18.064 19.000 -0.739 0.000 0.819 341 A HN 0.636 nan 8.150 nan 0.000 0.442 342 E N -0.447 119.600 120.200 -0.255 0.000 2.072 342 E HA -0.177 4.170 4.350 -0.005 0.000 0.191 342 E C 2.081 178.622 176.600 -0.099 0.000 0.985 342 E CA 1.185 57.530 56.400 -0.091 0.000 0.801 342 E CB -0.128 29.544 29.700 -0.046 0.000 0.750 342 E HN 0.616 nan 8.360 nan 0.000 0.452 343 K N 0.471 120.769 120.400 -0.171 0.000 2.097 343 K HA -0.164 4.154 4.320 -0.005 0.000 0.206 343 K C 1.413 177.736 176.600 -0.462 0.000 1.049 343 K CA 1.211 57.306 56.287 -0.320 0.000 0.933 343 K CB 0.048 32.298 32.500 -0.416 0.000 0.717 343 K HN 0.264 nan 8.250 nan 0.000 0.442 344 H N -1.100 117.945 119.070 -0.042 0.000 2.529 344 H HA 0.127 4.681 4.556 -0.004 0.000 0.277 344 H C 0.690 176.004 175.328 -0.023 0.000 1.004 344 H CA 0.685 56.710 56.048 -0.038 0.000 1.167 344 H CB 0.668 30.397 29.762 -0.054 0.000 1.445 344 H HN 0.494 nan 8.280 nan 0.000 0.554 345 G N 1.932 110.761 108.800 0.048 0.000 2.273 345 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.280 345 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.280 345 G C 0.018 174.990 174.900 0.120 0.000 1.047 345 G CA -0.020 45.126 45.100 0.078 0.000 0.869 345 G HN 0.210 nan 8.290 nan 0.000 0.502 346 I N 0.472 121.119 120.570 0.128 0.000 2.365 346 I HA 0.307 4.474 4.170 -0.005 0.000 0.291 346 I C -1.840 174.488 176.117 0.351 0.000 1.004 346 I CA -3.294 58.119 61.300 0.190 0.000 1.311 346 I CB 0.845 38.923 38.000 0.130 0.000 1.401 346 I HN -0.128 nan 8.210 nan 0.000 0.491 347 P HA 0.168 nan 4.420 nan 0.000 0.268 347 P C -0.726 176.785 177.300 0.352 0.000 1.204 347 P CA 0.573 63.871 63.100 0.329 0.000 0.768 347 P CB 0.333 32.201 31.700 0.281 0.000 0.842 348 H N 0.463 119.577 119.070 0.072 0.000 3.064 348 H HA 0.549 5.102 4.556 -0.005 0.000 0.352 348 H C -1.857 173.500 175.328 0.048 0.000 1.260 348 H CA -0.778 55.250 56.048 -0.032 0.000 1.160 348 H CB 1.349 31.027 29.762 -0.139 0.000 1.879 348 H HN 0.518 nan 8.280 nan 0.000 0.544 349 H N 1.634 120.669 119.070 -0.059 0.000 2.966 349 H HA 0.556 5.109 4.556 -0.005 0.000 0.347 349 H C -1.480 173.901 175.328 0.088 0.000 1.048 349 H CA -0.377 55.650 56.048 -0.036 0.000 1.295 349 H CB 1.081 30.827 29.762 -0.027 0.000 1.744 349 H HN 0.622 nan 8.280 nan 0.000 0.513 350 I N 4.447 124.785 120.570 -0.387 0.000 2.378 350 I HA 0.305 4.472 4.170 -0.005 0.000 0.291 350 I C -0.442 175.558 176.117 -0.195 0.000 0.992 350 I CA -0.780 60.409 61.300 -0.184 0.000 1.154 350 I CB 1.388 39.306 38.000 -0.137 0.000 1.315 350 I HN 0.534 nan 8.210 nan 0.000 0.448 351 N N 5.819 124.530 118.700 0.018 0.000 2.405 351 N HA 0.557 5.294 4.740 -0.005 0.000 0.299 351 N C -0.890 174.633 175.510 0.022 0.000 1.075 351 N CA -0.651 52.446 53.050 0.078 0.000 0.884 351 N CB 2.283 40.920 38.487 0.250 0.000 1.194 351 N HN 0.515 nan 8.380 nan 0.000 0.491 352 R N 0.679 121.198 120.500 0.033 0.000 2.564 352 R HA 0.731 5.068 4.340 -0.005 0.000 0.284 352 R C -1.820 174.521 176.300 0.068 0.000 1.031 352 R CA -0.658 55.454 56.100 0.020 0.000 0.904 352 R CB 1.316 31.617 30.300 0.003 0.000 1.199 352 R HN 0.607 nan 8.270 nan 0.000 0.443 353 A N 3.217 126.065 122.820 0.046 0.000 2.499 353 A HA 0.622 4.939 4.320 -0.005 0.000 0.280 353 A C 0.444 177.960 177.584 -0.112 0.000 1.135 353 A CA 0.031 52.116 52.037 0.080 0.000 0.744 353 A CB 1.052 20.152 19.000 0.165 0.000 1.213 353 A HN 1.080 nan 8.150 nan 0.000 0.434 354 G N 2.179 110.855 108.800 -0.207 0.000 2.629 354 G HA2 -0.151 3.806 3.960 -0.005 0.000 0.313 354 G HA3 -0.151 3.806 3.960 -0.005 0.000 0.313 354 G C 1.038 175.874 174.900 -0.107 0.000 1.217 354 G CA 1.239 46.113 45.100 -0.376 0.000 0.994 354 G HN 2.344 nan 8.290 nan 0.000 0.549 358 G N 6.827 115.496 108.800 -0.217 0.000 2.719 358 G HA2 0.643 4.600 3.960 -0.005 0.000 0.298 358 G HA3 0.643 4.600 3.960 -0.005 0.000 0.298 358 G C -2.176 172.493 174.900 -0.386 0.000 1.411 358 G CA -0.555 44.331 45.100 -0.356 0.000 0.991 358 G HN 0.675 nan 8.290 nan 0.000 0.509 359 I N 0.997 121.279 120.570 -0.480 0.000 2.378 359 I HA 0.703 4.870 4.170 -0.005 0.000 0.291 359 I C -1.294 174.432 176.117 -0.652 0.000 0.992 359 I CA -1.141 59.885 61.300 -0.457 0.000 1.154 359 I CB 0.980 38.713 38.000 -0.446 0.000 1.315 359 I HN 0.295 nan 8.210 nan 0.000 0.448 360 F N 6.744 126.529 119.950 -0.275 0.000 2.469 360 F HA 0.398 4.922 4.527 -0.004 0.000 0.332 360 F C -0.249 175.389 175.800 -0.270 0.000 1.103 360 F CA -0.419 57.458 58.000 -0.204 0.000 0.979 360 F CB 1.217 40.180 39.000 -0.061 0.000 1.137 360 F HN 0.287 nan 8.300 nan 0.000 0.463 361 F N 1.919 121.975 119.950 0.177 0.000 2.640 361 F HA 0.298 4.823 4.527 -0.004 0.000 0.354 361 F C 0.605 176.507 175.800 0.170 0.000 1.213 361 F CA -0.010 58.104 58.000 0.191 0.000 1.314 361 F CB -0.107 39.034 39.000 0.235 0.000 1.679 361 F HN 0.335 nan 8.300 nan 0.000 0.622 362 T N -1.235 113.451 114.554 0.220 0.000 2.932 362 T HA 0.180 4.527 4.350 -0.005 0.000 0.318 362 T C 0.336 175.076 174.700 0.067 0.000 1.265 362 T CA -0.686 61.489 62.100 0.125 0.000 1.036 362 T CB 1.379 70.282 68.868 0.058 0.000 1.209 362 T HN 0.144 nan 8.240 nan 0.000 0.484 363 D N 1.704 122.119 120.400 0.025 0.000 2.347 363 D HA 0.092 4.730 4.640 -0.005 0.000 0.213 363 D C 0.392 176.655 176.300 -0.061 0.000 0.985 363 D CA 0.468 54.452 54.000 -0.027 0.000 0.879 363 D CB 0.453 41.244 40.800 -0.016 0.000 0.919 363 D HN 0.626 nan 8.370 nan 0.000 0.526 364 E N 1.788 121.930 120.200 -0.096 0.000 2.384 364 E HA 0.093 4.440 4.350 -0.005 0.000 0.266 364 E C -2.347 174.029 176.600 -0.373 0.000 1.012 364 E CA -1.511 54.784 56.400 -0.175 0.000 0.901 364 E CB 0.538 30.142 29.700 -0.160 0.000 0.967 364 E HN -0.011 nan 8.360 nan 0.000 0.435 365 P HA -0.008 nan 4.420 nan 0.000 0.270 365 P C -0.773 176.105 177.300 -0.702 0.000 1.242 365 P CA -0.009 62.651 63.100 -0.734 0.000 0.768 365 P CB 0.422 31.939 31.700 -0.305 0.000 0.820 366 V N 6.197 125.505 119.914 -1.010 0.000 2.338 366 V HA 0.089 4.206 4.120 -0.005 0.000 0.255 366 V C 1.546 177.437 176.094 -0.338 0.000 1.082 366 V CA 0.279 62.205 62.300 -0.622 0.000 0.951 366 V CB -0.435 30.811 31.823 -0.962 0.000 1.102 366 V HN 0.553 nan 8.190 nan 0.000 0.489 367 I N 1.434 121.861 120.570 -0.239 0.000 4.288 367 I HA 0.456 4.624 4.170 -0.005 0.000 0.331 367 I C 0.408 176.479 176.117 -0.078 0.000 1.322 367 I CA -0.131 61.090 61.300 -0.132 0.000 1.149 367 I CB 0.525 38.444 38.000 -0.135 0.000 1.112 367 I HN 0.660 nan 8.210 nan 0.000 0.403 368 N N -1.509 117.143 118.700 -0.079 0.000 3.020 368 N HA 0.109 4.846 4.740 -0.005 0.000 0.248 368 N C 0.016 175.545 175.510 0.032 0.000 1.480 368 N CA -0.859 52.198 53.050 0.012 0.000 0.874 368 N CB 0.436 38.925 38.487 0.004 0.000 1.433 368 N HN -0.086 nan 8.380 nan 0.000 0.530 369 Y N 0.288 120.553 120.300 -0.058 0.000 2.165 369 Y HA -0.168 4.379 4.550 -0.005 0.000 0.286 369 Y C 1.730 177.585 175.900 -0.075 0.000 1.155 369 Y CA 2.216 60.273 58.100 -0.072 0.000 1.164 369 Y CB -0.541 37.880 38.460 -0.066 0.000 0.978 369 Y HN 0.851 nan 8.280 nan 0.000 0.513 370 D N -0.599 119.752 120.400 -0.082 0.000 2.104 370 D HA -0.191 4.446 4.640 -0.005 0.000 0.194 370 D C 2.231 178.435 176.300 -0.160 0.000 0.994 370 D CA 1.701 55.606 54.000 -0.158 0.000 0.830 370 D CB -0.340 40.411 40.800 -0.082 0.000 0.959 370 D HN 0.366 nan 8.370 nan 0.000 0.452 371 A N 0.248 122.980 122.820 -0.146 0.000 1.930 371 A HA 0.080 4.397 4.320 -0.005 0.000 0.217 371 A C 2.328 179.786 177.584 -0.211 0.000 1.175 371 A CA 1.965 53.891 52.037 -0.185 0.000 0.627 371 A CB -0.950 17.910 19.000 -0.232 0.000 0.815 371 A HN 0.314 nan 8.150 nan 0.000 0.443 372 A N -0.030 122.671 122.820 -0.199 0.000 1.933 372 A HA -0.152 4.165 4.320 -0.005 0.000 0.218 372 A C 2.030 179.713 177.584 0.164 0.000 1.175 372 A CA 1.674 53.650 52.037 -0.102 0.000 0.628 372 A CB -0.414 18.669 19.000 0.139 0.000 0.814 372 A HN 0.509 nan 8.150 nan 0.000 0.444 373 K N 0.591 120.975 120.400 -0.028 0.000 2.442 373 K HA -0.080 4.237 4.320 -0.005 0.000 0.198 373 K C 1.891 178.493 176.600 0.004 0.000 1.042 373 K CA 1.175 57.433 56.287 -0.049 0.000 0.958 373 K CB -0.151 32.139 32.500 -0.351 0.000 0.766 373 K HN 0.672 nan 8.250 nan 0.000 0.474 374 S N -0.031 115.655 115.700 -0.024 0.000 2.607 374 S HA 0.023 4.490 4.470 -0.005 0.000 0.224 374 S C 0.625 175.241 174.600 0.027 0.000 0.969 374 S CA -0.323 57.864 58.200 -0.020 0.000 0.927 374 S CB 0.029 63.197 63.200 -0.054 0.000 0.772 374 S HN -0.052 nan 8.310 nan 0.000 0.533 375 S N 3.730 119.482 115.700 0.086 0.000 2.549 375 S HA 0.122 4.589 4.470 -0.005 0.000 0.286 375 S C 0.154 174.813 174.600 0.097 0.000 1.314 375 S CA -0.414 57.865 58.200 0.132 0.000 1.062 375 S CB 0.111 63.392 63.200 0.134 0.000 0.865 375 S HN 0.566 nan 8.310 nan 0.000 0.498 376 N N 2.921 121.686 118.700 0.108 0.000 2.402 376 N HA 0.085 4.822 4.740 -0.005 0.000 0.259 376 N C 0.684 176.216 175.510 0.036 0.000 1.167 376 N CA -0.072 52.953 53.050 -0.042 0.000 0.949 376 N CB 0.075 38.368 38.487 -0.324 0.000 1.212 376 N HN 0.567 nan 8.380 nan 0.000 0.493 377 L N 2.473 123.718 121.223 0.037 0.000 2.291 377 L HA -0.104 4.233 4.340 -0.005 0.000 0.214 377 L C 2.094 179.027 176.870 0.106 0.000 1.120 377 L CA 0.666 55.568 54.840 0.102 0.000 0.799 377 L CB -0.122 41.995 42.059 0.097 0.000 0.925 377 L HN 0.538 nan 8.230 nan 0.000 0.446 378 Q N -0.463 119.351 119.800 0.023 0.000 2.083 378 Q HA -0.124 4.213 4.340 -0.005 0.000 0.198 378 Q C 2.239 178.318 176.000 0.132 0.000 0.969 378 Q CA 1.196 57.029 55.803 0.049 0.000 0.838 378 Q CB -0.098 28.636 28.738 -0.006 0.000 0.900 378 Q HN 0.379 nan 8.270 nan 0.000 0.436 379 F N 0.175 120.053 119.950 -0.120 0.000 2.146 379 F HA -0.152 4.372 4.527 -0.005 0.000 0.298 379 F C 2.127 177.589 175.800 -0.563 0.000 1.096 379 F CA 0.315 58.113 58.000 -0.337 0.000 1.275 379 F CB -1.076 37.687 39.000 -0.395 0.000 1.008 379 F HN 0.030 nan 8.300 nan 0.000 0.480 380 F N 0.870 120.623 119.950 -0.329 0.000 2.069 380 F HA -0.166 4.359 4.527 -0.005 0.000 0.298 380 F C 2.391 178.224 175.800 0.054 0.000 1.113 380 F CA 1.759 59.635 58.000 -0.207 0.000 1.214 380 F CB -0.684 38.325 39.000 0.016 0.000 0.978 380 F HN -0.086 nan 8.300 nan 0.000 0.474 381 A N 0.266 123.119 122.820 0.055 0.000 1.902 381 A HA -0.086 4.231 4.320 -0.005 0.000 0.217 381 A C 2.388 179.961 177.584 -0.018 0.000 1.181 381 A CA 1.932 53.989 52.037 0.033 0.000 0.623 381 A CB -1.587 17.474 19.000 0.102 0.000 0.818 381 A HN 0.533 nan 8.150 nan 0.000 0.443 382 A N -1.298 121.507 122.820 -0.025 0.000 1.898 382 A HA -0.064 4.253 4.320 -0.005 0.000 0.216 382 A C 2.146 179.682 177.584 -0.079 0.000 1.181 382 A CA 1.616 53.633 52.037 -0.034 0.000 0.620 382 A CB -0.867 18.123 19.000 -0.016 0.000 0.819 382 A HN 0.838 nan 8.150 nan 0.000 0.442 383 Y N -1.265 118.854 120.300 -0.302 0.000 2.128 383 Y HA -0.304 4.244 4.550 -0.004 0.000 0.284 383 Y C 2.219 177.952 175.900 -0.278 0.000 1.154 383 Y CA 2.182 60.098 58.100 -0.306 0.000 1.149 383 Y CB -0.744 37.475 38.460 -0.402 0.000 0.976 383 Y HN 0.377 nan 8.280 nan 0.000 0.505 384 Y N 1.289 121.253 120.300 -0.560 0.000 2.128 384 Y HA -0.295 4.252 4.550 -0.005 0.000 0.284 384 Y C 2.944 178.668 175.900 -0.293 0.000 1.154 384 Y CA 2.437 60.198 58.100 -0.565 0.000 1.149 384 Y CB -0.589 37.546 38.460 -0.542 0.000 0.976 384 Y HN 0.165 nan 8.280 nan 0.000 0.505 385 R N 0.589 121.049 120.500 -0.067 0.000 2.083 385 R HA -0.191 4.147 4.340 -0.005 0.000 0.237 385 R C 1.093 177.327 176.300 -0.110 0.000 1.137 385 R CA 1.476 57.557 56.100 -0.031 0.000 0.951 385 R CB -0.362 29.946 30.300 0.014 0.000 0.851 385 R HN 0.289 nan 8.270 nan 0.000 0.434 389 E N 1.023 121.274 120.200 0.086 0.000 2.160 389 E HA -0.202 4.145 4.350 -0.005 0.000 0.195 389 E C 1.919 178.524 176.600 0.009 0.000 0.991 389 E CA 1.637 58.084 56.400 0.078 0.000 0.810 389 E CB 0.007 29.733 29.700 0.043 0.000 0.742 389 E HN 0.556 nan 8.360 nan 0.000 0.466 390 Q N -1.016 118.774 119.800 -0.017 0.000 2.444 390 Q HA 0.159 4.496 4.340 -0.005 0.000 0.206 390 Q C 0.766 176.749 176.000 -0.030 0.000 0.948 390 Q CA 0.786 56.568 55.803 -0.035 0.000 0.946 390 Q CB 0.718 29.427 28.738 -0.049 0.000 1.027 390 Q HN 0.382 nan 8.270 nan 0.000 0.513 391 G N 0.306 109.104 108.800 -0.004 0.000 2.165 391 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.226 391 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.226 391 G C -0.244 174.739 174.900 0.138 0.000 1.035 391 G CA 0.142 45.215 45.100 -0.044 0.000 0.744 391 G HN 0.165 nan 8.290 nan 0.000 0.501 392 V N 0.439 120.482 119.914 0.215 0.000 2.487 392 V HA 0.675 4.792 4.120 -0.005 0.000 0.298 392 V C -0.334 175.918 176.094 0.264 0.000 1.028 392 V CA -0.959 61.477 62.300 0.227 0.000 0.860 392 V CB 1.756 33.639 31.823 0.099 0.000 0.991 392 V HN 0.417 nan 8.190 nan 0.000 0.427 393 F N 6.593 126.611 119.950 0.114 0.000 2.291 393 F HA 0.627 5.152 4.527 -0.003 0.000 0.368 393 F C -0.400 175.433 175.800 0.055 0.000 1.085 393 F CA -0.945 57.031 58.000 -0.040 0.000 1.165 393 F CB 0.204 39.113 39.000 -0.152 0.000 1.429 393 F HN 0.304 nan 8.300 nan 0.000 0.503 394 L N 5.982 127.111 121.223 -0.156 0.000 2.416 394 L HA 0.502 4.839 4.340 -0.005 0.000 0.262 394 L C -2.127 174.607 176.870 -0.227 0.000 1.093 394 L CA -2.305 52.458 54.840 -0.128 0.000 0.801 394 L CB 0.707 42.770 42.059 0.007 0.000 1.191 394 L HN 0.345 nan 8.230 nan 0.000 0.459 395 P HA 0.042 nan 4.420 nan 0.000 0.267 395 P C -2.351 174.917 177.300 -0.053 0.000 1.209 395 P CA -0.846 61.988 63.100 -0.443 0.000 0.763 395 P CB -0.021 31.466 31.700 -0.355 0.000 0.816 396 P HA 0.059 nan 4.420 nan 0.000 0.226 396 P C -0.614 176.576 177.300 -0.183 0.000 1.783 396 P CA 0.497 63.216 63.100 -0.635 0.000 0.980 396 P CB -0.037 31.047 31.700 -1.027 0.000 1.967 397 S N 0.905 116.600 115.700 -0.008 0.000 2.560 397 S HA 0.162 4.630 4.470 -0.005 0.000 0.283 397 S C 0.743 174.871 174.600 -0.786 0.000 1.141 397 S CA -0.416 57.662 58.200 -0.203 0.000 0.902 397 S CB 1.590 64.787 63.200 -0.005 0.000 1.104 397 S HN 0.045 nan 8.310 nan 0.000 0.454 398 Q N 2.942 121.912 119.800 -1.383 0.000 2.224 398 Q HA 0.154 4.491 4.340 -0.005 0.000 0.203 398 Q C -0.086 175.263 176.000 -1.085 0.000 0.970 398 Q CA 1.892 56.669 55.803 -1.709 0.000 0.865 398 Q CB -0.253 27.600 28.738 -1.475 0.000 0.922 398 Q HN 0.706 nan 8.270 nan 0.000 0.445 399 F N 0.931 120.721 119.950 -0.267 0.000 2.871 399 F HA 0.438 4.962 4.527 -0.005 0.000 0.317 399 F C -0.210 175.548 175.800 -0.070 0.000 1.193 399 F CA -0.307 57.645 58.000 -0.079 0.000 1.311 399 F CB -0.017 38.995 39.000 0.020 0.000 1.380 399 F HN -0.039 nan 8.300 nan 0.000 0.557 400 E N -0.494 119.652 120.200 -0.091 0.000 2.392 400 E HA 0.620 4.967 4.350 -0.005 0.000 0.279 400 E C -0.134 176.322 176.600 -0.239 0.000 0.964 400 E CA -0.577 55.794 56.400 -0.047 0.000 0.777 400 E CB 1.613 31.395 29.700 0.137 0.000 1.249 400 E HN 0.192 nan 8.360 nan 0.000 0.449 401 G N 1.093 109.690 108.800 -0.338 0.000 2.535 401 G HA2 0.519 4.476 3.960 -0.005 0.000 0.303 401 G HA3 0.519 4.476 3.960 -0.005 0.000 0.303 401 G C -0.951 173.616 174.900 -0.554 0.000 1.237 401 G CA -0.602 44.226 45.100 -0.454 0.000 0.986 401 G HN 0.349 nan 8.290 nan 0.000 0.494 402 L N -0.131 120.818 121.223 -0.457 0.000 2.305 402 L HA 0.389 4.726 4.340 -0.005 0.000 0.281 402 L C -0.618 176.016 176.870 -0.394 0.000 1.085 402 L CA -0.066 54.571 54.840 -0.339 0.000 0.813 402 L CB 0.974 42.850 42.059 -0.304 0.000 1.157 402 L HN 0.260 nan 8.230 nan 0.000 0.436 403 F N 3.861 123.769 119.950 -0.069 0.000 2.410 403 F HA 0.469 4.993 4.527 -0.005 0.000 0.349 403 F C 0.220 175.924 175.800 -0.159 0.000 1.117 403 F CA -0.375 57.548 58.000 -0.128 0.000 1.104 403 F CB 0.743 39.655 39.000 -0.146 0.000 1.122 403 F HN 0.210 nan 8.300 nan 0.000 0.483 404 L N 2.583 123.732 121.223 -0.124 0.000 2.375 404 L HA 0.602 4.940 4.340 -0.005 0.000 0.268 404 L C 0.185 176.949 176.870 -0.177 0.000 1.058 404 L CA -0.563 54.092 54.840 -0.308 0.000 0.803 404 L CB 1.832 43.741 42.059 -0.250 0.000 1.212 404 L HN 0.730 nan 8.230 nan 0.000 0.451 405 S N -2.103 113.674 115.700 0.128 0.000 2.638 405 S HA 0.282 4.749 4.470 -0.005 0.000 0.302 405 S C 0.701 175.618 174.600 0.529 0.000 1.096 405 S CA -0.000 58.401 58.200 0.335 0.000 0.953 405 S CB 1.643 65.024 63.200 0.303 0.000 1.107 405 S HN 0.747 nan 8.310 nan 0.000 0.503 406 T N -1.333 113.491 114.554 0.449 0.000 2.977 406 T HA -0.091 4.256 4.350 -0.005 0.000 0.271 406 T C 1.477 176.280 174.700 0.172 0.000 1.105 406 T CA 1.248 63.492 62.100 0.240 0.000 1.116 406 T CB -0.993 68.013 68.868 0.229 0.000 0.878 406 T HN 1.299 nan 8.240 nan 0.000 0.509 407 V N -2.226 117.801 119.914 0.189 0.000 3.542 407 V HA 0.387 4.504 4.120 -0.005 0.000 0.296 407 V C 0.285 176.397 176.094 0.029 0.000 1.364 407 V CA -0.881 61.472 62.300 0.088 0.000 1.118 407 V CB -1.502 30.350 31.823 0.048 0.000 0.972 407 V HN 0.350 nan 8.190 nan 0.000 0.430 408 H N 2.628 121.730 119.070 0.053 0.000 2.886 408 H HA 0.525 5.078 4.556 -0.005 0.000 0.329 408 H C 0.989 176.344 175.328 0.045 0.000 1.044 408 H CA 1.075 57.141 56.048 0.029 0.000 1.456 408 H CB 0.873 30.660 29.762 0.042 0.000 1.464 408 H HN 0.678 nan 8.280 nan 0.000 0.573 409 S N 1.567 117.323 115.700 0.094 0.000 2.713 409 S HA 0.146 4.613 4.470 -0.005 0.000 0.283 409 S C 0.721 175.379 174.600 0.096 0.000 1.161 409 S CA -0.897 57.348 58.200 0.075 0.000 0.999 409 S CB 1.368 64.589 63.200 0.035 0.000 1.039 409 S HN 0.563 nan 8.310 nan 0.000 0.548 410 D N 0.976 121.418 120.400 0.070 0.000 2.178 410 D HA 0.022 4.659 4.640 -0.005 0.000 0.201 410 D C 2.099 178.438 176.300 0.064 0.000 0.980 410 D CA 1.572 55.612 54.000 0.067 0.000 0.842 410 D CB -0.724 40.104 40.800 0.047 0.000 0.948 410 D HN 0.673 nan 8.370 nan 0.000 0.472 411 A N 0.992 123.843 122.820 0.051 0.000 1.933 411 A HA -0.182 4.136 4.320 -0.005 0.000 0.218 411 A C 1.826 179.447 177.584 0.061 0.000 1.175 411 A CA 1.504 53.567 52.037 0.044 0.000 0.628 411 A CB -0.303 18.714 19.000 0.028 0.000 0.814 411 A HN 0.020 nan 8.150 nan 0.000 0.444 412 D N 0.192 120.638 120.400 0.077 0.000 2.097 412 D HA -0.137 4.500 4.640 -0.005 0.000 0.195 412 D C 1.925 178.337 176.300 0.188 0.000 0.989 412 D CA 1.104 55.172 54.000 0.114 0.000 0.827 412 D CB -0.267 40.599 40.800 0.110 0.000 0.966 412 D HN 0.328 nan 8.370 nan 0.000 0.456 413 I N 0.931 121.613 120.570 0.186 0.000 2.179 413 I HA -0.218 3.949 4.170 -0.005 0.000 0.242 413 I C 2.427 178.607 176.117 0.105 0.000 1.088 413 I CA 1.080 62.483 61.300 0.171 0.000 1.357 413 I CB -1.097 36.983 38.000 0.133 0.000 1.051 413 I HN 0.030 nan 8.210 nan 0.000 0.409 414 E N 1.424 121.671 120.200 0.079 0.000 2.077 414 E HA -0.155 4.192 4.350 -0.005 0.000 0.193 414 E C 2.197 178.826 176.600 0.049 0.000 0.989 414 E CA 1.715 58.146 56.400 0.052 0.000 0.800 414 E CB -0.163 29.561 29.700 0.040 0.000 0.746 414 E HN 0.382 nan 8.360 nan 0.000 0.452 415 A N -0.422 122.434 122.820 0.060 0.000 1.969 415 A HA -0.134 4.183 4.320 -0.005 0.000 0.218 415 A C 2.397 180.016 177.584 0.059 0.000 1.169 415 A CA 1.910 53.977 52.037 0.050 0.000 0.635 415 A CB -0.915 18.115 19.000 0.050 0.000 0.810 415 A HN 0.369 nan 8.150 nan 0.000 0.445 416 T N 0.386 114.997 114.554 0.095 0.000 2.737 416 T HA -0.076 4.271 4.350 -0.005 0.000 0.265 416 T C 1.796 176.507 174.700 0.019 0.000 1.038 416 T CA 1.517 63.664 62.100 0.078 0.000 1.144 416 T CB -0.394 68.549 68.868 0.124 0.000 0.866 416 T HN 0.430 nan 8.240 nan 0.000 0.434 417 I N 1.442 122.025 120.570 0.021 0.000 2.226 417 I HA -0.180 3.987 4.170 -0.005 0.000 0.245 417 I C 2.897 179.024 176.117 0.017 0.000 1.100 417 I CA 1.105 62.412 61.300 0.011 0.000 1.374 417 I CB -0.453 37.553 38.000 0.011 0.000 1.057 417 I HN 0.192 nan 8.210 nan 0.000 0.413 418 A N 0.662 123.493 122.820 0.018 0.000 1.933 418 A HA -0.121 4.196 4.320 -0.005 0.000 0.218 418 A C 2.535 180.122 177.584 0.005 0.000 1.175 418 A CA 1.746 53.791 52.037 0.014 0.000 0.628 418 A CB -0.733 18.275 19.000 0.013 0.000 0.814 418 A HN 0.428 nan 8.150 nan 0.000 0.444 419 A N -0.107 122.712 122.820 -0.002 0.000 1.898 419 A HA 0.202 4.519 4.320 -0.005 0.000 0.216 419 A C 2.496 180.062 177.584 -0.030 0.000 1.181 419 A CA 1.928 53.950 52.037 -0.026 0.000 0.620 419 A CB -0.993 17.987 19.000 -0.034 0.000 0.819 419 A HN 1.032 nan 8.150 nan 0.000 0.442 420 A N -0.010 122.811 122.820 0.002 0.000 1.933 420 A HA -0.143 4.175 4.320 -0.005 0.000 0.218 420 A C 1.949 179.574 177.584 0.068 0.000 1.175 420 A CA 2.172 54.254 52.037 0.074 0.000 0.628 420 A CB -0.461 18.605 19.000 0.110 0.000 0.814 420 A HN 0.606 nan 8.150 nan 0.000 0.444 421 E N 0.589 120.814 120.200 0.042 0.000 2.051 421 E HA -0.164 4.183 4.350 -0.005 0.000 0.192 421 E C 1.646 178.232 176.600 -0.024 0.000 0.991 421 E CA 1.740 58.175 56.400 0.058 0.000 0.799 421 E CB -0.494 29.250 29.700 0.072 0.000 0.748 421 E HN 0.622 nan 8.360 nan 0.000 0.449 422 I N 0.961 121.509 120.570 -0.037 0.000 2.179 422 I HA -0.161 4.006 4.170 -0.005 0.000 0.242 422 I C 1.651 177.700 176.117 -0.114 0.000 1.088 422 I CA 0.615 61.867 61.300 -0.080 0.000 1.357 422 I CB -0.649 37.318 38.000 -0.054 0.000 1.051 422 I HN 0.190 nan 8.210 nan 0.000 0.409 426 K N 0.660 120.915 120.400 -0.242 0.000 2.358 426 K HA 0.434 4.751 4.320 -0.005 0.000 0.197 426 K C 0.825 177.331 176.600 -0.157 0.000 1.025 426 K CA -0.055 56.139 56.287 -0.154 0.000 1.104 426 K CB 0.132 32.564 32.500 -0.113 0.000 0.855 426 K HN 0.142 nan 8.250 nan 0.000 0.531 427 L N 1.502 122.583 121.223 -0.237 0.000 2.072 427 L HA -0.032 4.305 4.340 -0.005 0.000 0.205 427 L C 0.747 177.436 176.870 -0.302 0.000 1.079 427 L CA 1.747 56.370 54.840 -0.362 0.000 0.752 427 L CB -0.275 41.394 42.059 -0.651 0.000 0.906 427 L HN 0.021 nan 8.230 nan 0.000 0.436 428 K N 0.000 120.272 120.400 -0.213 0.000 2.780 428 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 428 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 428 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 428 K HN 0.000 nan 8.250 nan 0.000 0.543