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 1gyr_1_C DATA FIRST_RESID 23 DATA SEQUENCE MITAQAVLYT QHGEPKDVLF TQSFEIDDDN LAPNEVIVKT LGSPVNPSDI DATA SEQUENCE NQIQGVNPSK PAKTTGFGTT EPAAPCGNEG LFEVIKVGSN VSSLEAGDWV DATA SEQUENCE IPSHVNFGTW RTHALGNDDD FIKLPNPAQS KANGKPNGLT INQGATISVN DATA SEQUENCE PLTAYLMLTH YVKLTPGKDW FIQNGGTSAV GKYASQIGKL LNFNSISVIR DATA SEQUENCE DRPNLDEVVA SLKELGATQV ITEDQNNSRE FGPTIKEWIK QSGGEAKLAL DATA SEQUENCE NCVGGKSSTG IARKLNNNGL MLTYGGMSFQ PVTIPTSLYI FKNFTSAGFW DATA SEQUENCE VTELLKNNKE LKTSTLNQII AWYEEGKLTD AKSIETLYDG TKPLHELYQD DATA SEQUENCE GVANSKDGKQ LITY 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.249 176.300 -0.085 0.000 1.140 23 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 23 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 24 I N 3.140 123.628 120.570 -0.137 0.000 2.331 24 I HA 0.396 4.566 4.170 -0.001 0.000 0.292 24 I C 0.005 175.949 176.117 -0.289 0.000 0.998 24 I CA -0.528 60.630 61.300 -0.237 0.000 1.267 24 I CB 1.897 39.677 38.000 -0.368 0.000 1.386 24 I HN 0.591 nan 8.210 nan 0.000 0.476 25 T N 6.467 120.869 114.554 -0.255 0.000 2.811 25 T HA 0.487 4.836 4.350 -0.001 0.000 0.309 25 T C 0.316 174.821 174.700 -0.324 0.000 1.005 25 T CA -0.396 61.560 62.100 -0.240 0.000 0.955 25 T CB 0.485 69.293 68.868 -0.100 0.000 0.970 25 T HN 0.691 nan 8.240 nan 0.000 0.496 26 A N 3.935 126.403 122.820 -0.586 0.000 2.246 26 A HA 0.722 5.041 4.320 -0.001 0.000 0.291 26 A C -0.086 177.354 177.584 -0.240 0.000 1.103 26 A CA -0.613 51.083 52.037 -0.568 0.000 0.844 26 A CB 0.579 18.887 19.000 -1.153 0.000 1.136 26 A HN 0.582 nan 8.150 nan 0.000 0.500 27 Q N -0.949 118.893 119.800 0.070 0.000 2.372 27 Q HA 0.669 5.008 4.340 -0.001 0.000 0.273 27 Q C -1.026 175.206 176.000 0.388 0.000 1.078 27 Q CA -0.443 55.510 55.803 0.250 0.000 0.806 27 Q CB 2.103 30.946 28.738 0.174 0.000 1.332 27 Q HN 1.010 nan 8.270 nan 0.000 0.435 28 A N 1.270 124.307 122.820 0.361 0.000 2.449 28 A HA 0.690 5.009 4.320 -0.001 0.000 0.302 28 A C -0.833 176.700 177.584 -0.085 0.000 1.048 28 A CA -0.611 51.513 52.037 0.144 0.000 0.708 28 A CB 1.529 20.524 19.000 -0.009 0.000 1.274 28 A HN 0.369 nan 8.150 nan 0.000 0.410 29 V N 3.419 123.274 119.914 -0.099 0.000 2.408 29 V HA 0.372 4.491 4.120 -0.001 0.000 0.267 29 V C -0.043 175.828 176.094 -0.372 0.000 1.047 29 V CA 0.265 62.485 62.300 -0.132 0.000 0.937 29 V CB 0.001 31.871 31.823 0.078 0.000 0.999 29 V HN 0.681 nan 8.190 nan 0.000 0.472 30 L N 5.644 126.485 121.223 -0.636 0.000 2.309 30 L HA 0.740 5.079 4.340 -0.001 0.000 0.261 30 L C -0.932 175.588 176.870 -0.584 0.000 1.021 30 L CA -1.012 53.352 54.840 -0.794 0.000 0.823 30 L CB 2.316 43.784 42.059 -0.985 0.000 1.366 30 L HN 0.725 nan 8.230 nan 0.000 0.423 31 Y N -2.390 117.730 120.300 -0.299 0.000 2.553 31 Y HA 0.553 5.102 4.550 -0.001 0.000 0.347 31 Y C 0.345 176.254 175.900 0.016 0.000 1.019 31 Y CA -0.797 57.292 58.100 -0.019 0.000 1.032 31 Y CB 1.212 39.640 38.460 -0.053 0.000 1.284 31 Y HN 0.553 nan 8.280 nan 0.000 0.466 32 T N -1.770 112.968 114.554 0.307 0.000 3.023 32 T HA 0.135 4.484 4.350 -0.001 0.000 0.249 32 T C 0.083 174.860 174.700 0.127 0.000 1.050 32 T CA 0.552 62.734 62.100 0.137 0.000 1.088 32 T CB -0.019 68.904 68.868 0.093 0.000 0.946 32 T HN 0.770 nan 8.240 nan 0.000 0.480 33 Q N 0.637 120.531 119.800 0.157 0.000 2.356 33 Q HA 0.403 4.742 4.340 -0.001 0.000 0.270 33 Q C -1.180 174.792 176.000 -0.046 0.000 1.058 33 Q CA -1.057 54.777 55.803 0.051 0.000 0.802 33 Q CB 1.241 30.005 28.738 0.044 0.000 1.303 33 Q HN 0.253 nan 8.270 nan 0.000 0.444 34 H N 0.790 119.842 119.070 -0.030 0.000 2.852 34 H HA 0.493 5.048 4.556 -0.001 0.000 0.362 34 H C 0.488 175.731 175.328 -0.141 0.000 1.122 34 H CA 1.511 57.432 56.048 -0.212 0.000 1.419 34 H CB 1.300 30.982 29.762 -0.133 0.000 1.401 34 H HN 0.976 nan 8.280 nan 0.000 0.609 35 G N 1.264 110.046 108.800 -0.031 0.000 2.344 35 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.282 35 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.282 35 G C -1.234 173.648 174.900 -0.030 0.000 1.281 35 G CA -0.822 44.269 45.100 -0.016 0.000 0.877 35 G HN 0.408 nan 8.290 nan 0.000 0.494 36 E N 0.936 121.138 120.200 0.003 0.000 2.316 36 E HA 0.238 4.587 4.350 -0.001 0.000 0.275 36 E C -1.594 175.031 176.600 0.041 0.000 1.029 36 E CA -1.441 54.973 56.400 0.023 0.000 0.871 36 E CB 1.757 31.478 29.700 0.035 0.000 1.022 36 E HN 0.057 nan 8.360 nan 0.000 0.418 37 P HA -0.222 nan 4.420 nan 0.000 0.218 37 P C 1.072 178.458 177.300 0.142 0.000 1.146 37 P CA 1.695 64.872 63.100 0.127 0.000 0.820 37 P CB 0.132 31.946 31.700 0.189 0.000 0.778 38 K N -1.759 118.709 120.400 0.112 0.000 2.525 38 K HA -0.017 4.303 4.320 -0.001 0.000 0.192 38 K C 0.524 177.186 176.600 0.104 0.000 1.029 38 K CA 1.028 57.381 56.287 0.111 0.000 1.029 38 K CB -0.116 32.433 32.500 0.082 0.000 0.814 38 K HN 0.049 nan 8.250 nan 0.000 0.503 39 D N 0.378 120.833 120.400 0.093 0.000 2.753 39 D HA -0.037 4.603 4.640 -0.001 0.000 0.291 39 D C 1.731 178.081 176.300 0.083 0.000 1.075 39 D CA 0.926 54.971 54.000 0.075 0.000 0.946 39 D CB 0.622 41.453 40.800 0.051 0.000 1.376 39 D HN 0.146 nan 8.370 nan 0.000 0.482 40 V N -0.843 119.123 119.914 0.088 0.000 3.590 40 V HA 0.328 4.448 4.120 -0.001 0.000 0.265 40 V C 0.810 177.030 176.094 0.210 0.000 1.239 40 V CA -0.072 62.295 62.300 0.111 0.000 1.117 40 V CB -0.090 31.757 31.823 0.041 0.000 0.818 40 V HN -0.063 nan 8.190 nan 0.000 0.451 41 L N 2.499 123.834 121.223 0.187 0.000 2.305 41 L HA 0.568 4.907 4.340 -0.001 0.000 0.281 41 L C -0.157 176.756 176.870 0.072 0.000 1.085 41 L CA -0.307 54.645 54.840 0.186 0.000 0.813 41 L CB 1.151 43.351 42.059 0.236 0.000 1.157 41 L HN 0.530 nan 8.230 nan 0.000 0.436 42 F N 0.045 119.857 119.950 -0.229 0.000 2.675 42 F HA 0.679 5.205 4.527 -0.001 0.000 0.324 42 F C -0.520 175.127 175.800 -0.254 0.000 1.106 42 F CA -0.880 56.742 58.000 -0.630 0.000 0.970 42 F CB 1.621 40.414 39.000 -0.344 0.000 1.385 42 F HN 0.105 nan 8.300 nan 0.000 0.489 43 T N 1.273 115.819 114.554 -0.014 0.000 2.797 43 T HA 0.439 4.789 4.350 -0.001 0.000 0.279 43 T C -1.304 173.502 174.700 0.176 0.000 0.991 43 T CA -0.369 61.832 62.100 0.169 0.000 0.979 43 T CB 1.347 70.494 68.868 0.466 0.000 0.943 43 T HN 0.652 nan 8.240 nan 0.000 0.444 44 Q N 2.075 121.911 119.800 0.060 0.000 2.327 44 Q HA 0.483 4.823 4.340 -0.001 0.000 0.270 44 Q C -0.483 175.697 176.000 0.300 0.000 1.022 44 Q CA -0.312 55.607 55.803 0.193 0.000 0.773 44 Q CB 1.551 30.352 28.738 0.104 0.000 1.251 44 Q HN 0.596 nan 8.270 nan 0.000 0.457 45 S N 4.594 120.467 115.700 0.288 0.000 2.531 45 S HA 0.629 5.099 4.470 -0.001 0.000 0.279 45 S C -1.008 173.807 174.600 0.358 0.000 1.305 45 S CA -0.234 58.128 58.200 0.271 0.000 1.058 45 S CB -0.222 63.086 63.200 0.181 0.000 0.899 45 S HN 0.478 nan 8.310 nan 0.000 0.493 46 F N 1.699 121.714 119.950 0.108 0.000 2.628 46 F HA 0.619 5.145 4.527 -0.001 0.000 0.309 46 F C -0.779 175.036 175.800 0.025 0.000 1.108 46 F CA -1.036 57.011 58.000 0.077 0.000 0.971 46 F CB 1.039 40.107 39.000 0.113 0.000 1.279 46 F HN 0.363 nan 8.300 nan 0.000 0.441 47 E N 3.611 123.832 120.200 0.036 0.000 2.266 47 E HA 0.549 4.898 4.350 -0.001 0.000 0.277 47 E C -0.938 175.628 176.600 -0.057 0.000 1.018 47 E CA -0.774 55.570 56.400 -0.095 0.000 0.840 47 E CB 2.309 31.994 29.700 -0.025 0.000 1.082 47 E HN 0.597 nan 8.360 nan 0.000 0.395 48 I N 2.458 122.938 120.570 -0.149 0.000 2.411 48 I HA 0.083 4.252 4.170 -0.001 0.000 0.284 48 I C -0.523 175.559 176.117 -0.059 0.000 1.012 48 I CA -0.799 60.460 61.300 -0.068 0.000 1.119 48 I CB 1.438 39.386 38.000 -0.088 0.000 1.261 48 I HN 0.394 nan 8.210 nan 0.000 0.448 49 D N 6.751 127.136 120.400 -0.024 0.000 2.367 49 D HA -0.031 4.609 4.640 -0.001 0.000 0.255 49 D C 0.560 176.853 176.300 -0.012 0.000 1.300 49 D CA -0.069 53.919 54.000 -0.020 0.000 0.959 49 D CB 0.588 41.382 40.800 -0.010 0.000 1.064 49 D HN 0.470 nan 8.370 nan 0.000 0.509 50 D N 2.354 122.743 120.400 -0.019 0.000 2.676 50 D HA -0.011 4.628 4.640 -0.001 0.000 0.239 50 D C -0.183 176.116 176.300 -0.002 0.000 1.213 50 D CA -0.130 53.866 54.000 -0.007 0.000 0.835 50 D CB 0.452 41.245 40.800 -0.010 0.000 1.009 50 D HN 0.374 nan 8.370 nan 0.000 0.479 51 D N -0.104 120.294 120.400 -0.002 0.000 2.212 51 D HA -0.082 4.558 4.640 -0.001 0.000 0.311 51 D C 0.335 176.635 176.300 0.001 0.000 1.091 51 D CA -0.117 53.882 54.000 -0.001 0.000 0.910 51 D CB -0.024 40.774 40.800 -0.003 0.000 1.707 51 D HN 0.110 nan 8.370 nan 0.000 0.522 52 N N 1.470 120.171 118.700 0.001 0.000 3.052 52 N HA 0.089 4.828 4.740 -0.001 0.000 0.302 52 N C -0.799 174.714 175.510 0.005 0.000 1.332 52 N CA -0.094 52.957 53.050 0.002 0.000 1.129 52 N CB -0.211 38.276 38.487 -0.000 0.000 1.436 52 N HN -0.077 nan 8.380 nan 0.000 0.536 53 L N 1.455 122.682 121.223 0.007 0.000 2.385 53 L HA 0.401 4.740 4.340 -0.001 0.000 0.281 53 L C 0.358 177.236 176.870 0.012 0.000 1.106 53 L CA -0.216 54.631 54.840 0.012 0.000 0.856 53 L CB 0.041 42.109 42.059 0.015 0.000 1.186 53 L HN 0.287 nan 8.230 nan 0.000 0.453 54 A N 6.919 129.747 122.820 0.013 0.000 2.483 54 A HA 0.292 4.611 4.320 -0.001 0.000 0.238 54 A C -1.405 176.189 177.584 0.016 0.000 1.070 54 A CA -0.743 51.302 52.037 0.012 0.000 0.770 54 A CB -0.360 18.646 19.000 0.011 0.000 1.008 54 A HN 0.766 nan 8.150 nan 0.000 0.497 55 P HA -0.126 nan 4.420 nan 0.000 0.217 55 P C 0.420 177.732 177.300 0.019 0.000 1.151 55 P CA 1.386 64.493 63.100 0.013 0.000 0.849 55 P CB 0.096 31.801 31.700 0.010 0.000 0.787 56 N N 0.213 118.927 118.700 0.022 0.000 2.558 56 N HA 0.117 4.857 4.740 -0.001 0.000 0.281 56 N C -0.334 175.205 175.510 0.048 0.000 1.219 56 N CA 0.239 53.308 53.050 0.031 0.000 0.942 56 N CB 0.078 38.580 38.487 0.025 0.000 1.241 56 N HN 0.334 nan 8.380 nan 0.000 0.511 57 E N -0.064 120.166 120.200 0.050 0.000 2.272 57 E HA 0.477 4.826 4.350 -0.001 0.000 0.269 57 E C -0.902 175.737 176.600 0.066 0.000 0.877 57 E CA -0.765 55.676 56.400 0.069 0.000 0.755 57 E CB 2.768 32.499 29.700 0.053 0.000 1.192 57 E HN -0.161 nan 8.360 nan 0.000 0.422 58 V N 3.394 123.366 119.914 0.096 0.000 2.735 58 V HA 0.511 4.630 4.120 -0.001 0.000 0.310 58 V C -0.288 175.828 176.094 0.037 0.000 1.061 58 V CA -0.769 61.550 62.300 0.033 0.000 0.913 58 V CB 1.824 33.624 31.823 -0.039 0.000 1.005 58 V HN 0.584 nan 8.190 nan 0.000 0.428 59 I N 4.083 124.652 120.570 -0.002 0.000 2.441 59 I HA 0.677 4.847 4.170 -0.001 0.000 0.295 59 I C -0.474 175.628 176.117 -0.025 0.000 0.994 59 I CA -0.869 60.450 61.300 0.031 0.000 1.144 59 I CB 2.019 40.054 38.000 0.060 0.000 1.314 59 I HN 0.561 nan 8.210 nan 0.000 0.445 60 V N 2.809 122.727 119.914 0.007 0.000 2.823 60 V HA 0.607 4.727 4.120 -0.001 0.000 0.312 60 V C -0.771 175.391 176.094 0.114 0.000 1.072 60 V CA -0.893 61.404 62.300 -0.006 0.000 0.937 60 V CB 1.833 33.555 31.823 -0.168 0.000 1.013 60 V HN 0.779 nan 8.190 nan 0.000 0.430 61 K N 2.423 122.843 120.400 0.033 0.000 2.206 61 K HA 0.570 4.890 4.320 -0.001 0.000 0.264 61 K C -0.146 176.382 176.600 -0.120 0.000 0.967 61 K CA -0.317 55.850 56.287 -0.200 0.000 0.844 61 K CB 1.514 33.884 32.500 -0.217 0.000 1.099 61 K HN 0.946 nan 8.250 nan 0.000 0.441 62 T N 5.047 119.431 114.554 -0.284 0.000 2.888 62 T HA 0.098 4.447 4.350 -0.001 0.000 0.301 62 T C 1.312 175.797 174.700 -0.358 0.000 1.001 62 T CA -0.200 61.608 62.100 -0.487 0.000 1.147 62 T CB 0.567 68.938 68.868 -0.828 0.000 0.931 62 T HN 0.551 nan 8.240 nan 0.000 0.541 63 L N 1.598 122.631 121.223 -0.316 0.000 2.286 63 L HA 0.387 4.727 4.340 -0.001 0.000 0.203 63 L C 1.377 178.223 176.870 -0.041 0.000 1.068 63 L CA 0.124 54.862 54.840 -0.169 0.000 0.811 63 L CB -0.032 41.819 42.059 -0.347 0.000 0.989 63 L HN 0.780 nan 8.230 nan 0.000 0.467 64 G N -0.653 108.066 108.800 -0.135 0.000 2.766 64 G HA2 0.444 4.404 3.960 -0.001 0.000 0.297 64 G HA3 0.444 4.404 3.960 -0.001 0.000 0.297 64 G C -1.628 173.248 174.900 -0.040 0.000 1.431 64 G CA -0.175 44.895 45.100 -0.049 0.000 1.042 64 G HN -0.135 nan 8.290 nan 0.000 0.542 65 S N 3.050 118.809 115.700 0.098 0.000 2.677 65 S HA 0.812 5.281 4.470 -0.001 0.000 0.283 65 S C -2.963 171.782 174.600 0.242 0.000 1.159 65 S CA -1.164 57.168 58.200 0.220 0.000 1.001 65 S CB 2.863 66.310 63.200 0.413 0.000 1.032 65 S HN 0.488 nan 8.310 nan 0.000 0.487 66 P HA 0.411 nan 4.420 nan 0.000 0.280 66 P C -0.956 176.586 177.300 0.403 0.000 1.272 66 P CA -0.681 62.558 63.100 0.230 0.000 0.819 66 P CB 1.066 32.888 31.700 0.203 0.000 1.122 67 V N 2.786 122.864 119.914 0.274 0.000 2.333 67 V HA 0.282 4.401 4.120 -0.001 0.000 0.274 67 V C 0.142 176.434 176.094 0.330 0.000 1.028 67 V CA -0.264 62.269 62.300 0.390 0.000 0.851 67 V CB 0.053 31.983 31.823 0.178 0.000 1.000 67 V HN 0.516 nan 8.190 nan 0.000 0.456 68 N N 6.299 125.230 118.700 0.385 0.000 2.335 68 N HA 0.490 5.230 4.740 -0.001 0.000 0.304 68 N C -1.973 173.680 175.510 0.238 0.000 1.135 68 N CA -1.918 51.296 53.050 0.273 0.000 0.817 68 N CB 2.145 40.785 38.487 0.254 0.000 1.294 68 N HN 0.130 nan 8.380 nan 0.000 0.497 69 P HA -0.142 nan 4.420 nan 0.000 0.216 69 P C 1.266 178.649 177.300 0.137 0.000 1.150 69 P CA 1.507 64.698 63.100 0.152 0.000 0.837 69 P CB 0.196 31.976 31.700 0.133 0.000 0.786 70 S N -1.197 114.597 115.700 0.157 0.000 2.442 70 S HA -0.162 4.308 4.470 -0.001 0.000 0.236 70 S C 1.622 176.285 174.600 0.106 0.000 1.007 70 S CA 1.283 59.575 58.200 0.152 0.000 0.965 70 S CB -1.099 62.229 63.200 0.213 0.000 0.773 70 S HN 0.073 nan 8.310 nan 0.000 0.504 71 D N 1.760 122.218 120.400 0.097 0.000 2.137 71 D HA 0.096 4.735 4.640 -0.001 0.000 0.202 71 D C 2.013 178.296 176.300 -0.028 0.000 0.970 71 D CA 1.100 55.082 54.000 -0.030 0.000 0.837 71 D CB -0.267 40.505 40.800 -0.046 0.000 0.981 71 D HN 0.468 nan 8.370 nan 0.000 0.475 72 I N 2.108 122.732 120.570 0.091 0.000 2.252 72 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 72 I C 2.050 178.191 176.117 0.039 0.000 1.102 72 I CA 0.981 62.340 61.300 0.098 0.000 1.385 72 I CB -0.407 37.680 38.000 0.146 0.000 1.064 72 I HN -0.005 nan 8.210 nan 0.000 0.414 73 N N 0.986 119.710 118.700 0.041 0.000 2.396 73 N HA -0.200 4.539 4.740 -0.001 0.000 0.180 73 N C 1.597 177.097 175.510 -0.016 0.000 1.028 73 N CA 1.192 54.248 53.050 0.010 0.000 0.893 73 N CB -0.465 38.030 38.487 0.014 0.000 0.967 73 N HN 0.455 nan 8.380 nan 0.000 0.440 74 Q N 0.255 120.060 119.800 0.008 0.000 2.016 74 Q HA 0.062 4.401 4.340 -0.001 0.000 0.200 74 Q C 2.146 178.169 176.000 0.038 0.000 0.978 74 Q CA 1.367 57.189 55.803 0.032 0.000 0.833 74 Q CB -0.096 28.674 28.738 0.052 0.000 0.895 74 Q HN 0.432 nan 8.270 nan 0.000 0.427 75 I N 0.767 121.319 120.570 -0.030 0.000 2.163 75 I HA -0.331 3.839 4.170 -0.001 0.000 0.243 75 I C 2.302 178.327 176.117 -0.152 0.000 1.085 75 I CA 1.372 62.526 61.300 -0.244 0.000 1.347 75 I CB -0.296 37.576 38.000 -0.213 0.000 1.044 75 I HN 0.266 nan 8.210 nan 0.000 0.408 76 Q N 0.275 120.021 119.800 -0.090 0.000 2.364 76 Q HA -0.099 4.240 4.340 -0.001 0.000 0.209 76 Q C 1.618 177.525 176.000 -0.155 0.000 0.977 76 Q CA 1.043 56.800 55.803 -0.077 0.000 0.885 76 Q CB 0.038 28.752 28.738 -0.041 0.000 0.941 76 Q HN 0.744 nan 8.270 nan 0.000 0.464 77 G N -0.063 108.522 108.800 -0.359 0.000 2.176 77 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.232 77 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.232 77 G C 0.676 175.367 174.900 -0.348 0.000 0.986 77 G CA 0.357 45.018 45.100 -0.731 0.000 0.643 77 G HN 0.481 nan 8.290 nan 0.000 0.522 78 V N -1.943 117.854 119.914 -0.195 0.000 3.647 78 V HA 0.472 4.591 4.120 -0.001 0.000 0.279 78 V C 0.525 176.555 176.094 -0.105 0.000 1.314 78 V CA 0.584 62.809 62.300 -0.126 0.000 1.125 78 V CB 0.359 32.131 31.823 -0.084 0.000 0.907 78 V HN 0.323 nan 8.190 nan 0.000 0.434 79 N N 1.694 120.345 118.700 -0.083 0.000 2.444 79 N HA 0.466 5.205 4.740 -0.001 0.000 0.262 79 N C -1.815 173.712 175.510 0.029 0.000 0.974 79 N CA -2.267 50.774 53.050 -0.014 0.000 0.933 79 N CB 1.967 40.491 38.487 0.060 0.000 1.137 79 N HN 0.033 nan 8.380 nan 0.000 0.498 80 P HA -0.062 nan 4.420 nan 0.000 0.221 80 P C -0.164 177.241 177.300 0.173 0.000 1.145 80 P CA 0.866 64.033 63.100 0.111 0.000 0.795 80 P CB 0.341 32.128 31.700 0.145 0.000 0.775 81 S N 0.580 116.438 115.700 0.262 0.000 2.411 81 S HA 0.371 4.841 4.470 -0.001 0.000 0.294 81 S C -0.265 174.410 174.600 0.125 0.000 1.115 81 S CA -0.483 57.825 58.200 0.181 0.000 1.071 81 S CB -0.691 62.621 63.200 0.187 0.000 0.967 81 S HN 0.085 nan 8.310 nan 0.000 0.488 82 K N 3.900 124.353 120.400 0.088 0.000 2.572 82 K HA 0.525 4.844 4.320 -0.001 0.000 0.263 82 K C -3.371 173.262 176.600 0.055 0.000 0.932 82 K CA -1.769 54.575 56.287 0.095 0.000 0.838 82 K CB 1.107 33.706 32.500 0.164 0.000 1.366 82 K HN 0.217 nan 8.250 nan 0.000 0.425 83 P HA 0.112 nan 4.420 nan 0.000 0.275 83 P C -0.422 176.856 177.300 -0.036 0.000 1.228 83 P CA -0.343 62.737 63.100 -0.032 0.000 0.786 83 P CB 1.014 32.661 31.700 -0.088 0.000 0.927 84 A N 3.371 126.166 122.820 -0.042 0.000 2.531 84 A HA 0.065 4.385 4.320 -0.001 0.000 0.236 84 A C 0.388 177.923 177.584 -0.082 0.000 1.062 84 A CA 0.030 52.042 52.037 -0.042 0.000 0.760 84 A CB -0.396 18.582 19.000 -0.038 0.000 0.995 84 A HN 0.459 nan 8.150 nan 0.000 0.501 85 K N 1.300 121.654 120.400 -0.077 0.000 2.297 85 K HA 0.412 4.732 4.320 -0.001 0.000 0.286 85 K C 0.301 176.862 176.600 -0.066 0.000 1.053 85 K CA 0.299 56.520 56.287 -0.110 0.000 0.940 85 K CB 0.767 33.211 32.500 -0.093 0.000 1.019 85 K HN 0.891 nan 8.250 nan 0.000 0.475 86 T N -1.722 112.797 114.554 -0.058 0.000 2.865 86 T HA 0.257 4.606 4.350 -0.001 0.000 0.294 86 T C 0.443 175.146 174.700 0.006 0.000 1.119 86 T CA -0.872 61.214 62.100 -0.022 0.000 1.007 86 T CB 1.626 70.481 68.868 -0.022 0.000 1.225 86 T HN 0.325 nan 8.240 nan 0.000 0.515 87 T N 0.352 114.906 114.554 -0.000 0.000 3.186 87 T HA 0.298 4.647 4.350 -0.001 0.000 0.257 87 T C 1.867 176.561 174.700 -0.009 0.000 1.029 87 T CA 0.174 62.281 62.100 0.012 0.000 0.916 87 T CB -0.350 68.519 68.868 0.001 0.000 1.041 87 T HN 0.866 nan 8.240 nan 0.000 0.562 88 G N 0.656 109.428 108.800 -0.047 0.000 2.484 88 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.218 88 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.218 88 G C 0.657 175.344 174.900 -0.356 0.000 1.130 88 G CA 0.093 45.073 45.100 -0.201 0.000 0.784 88 G HN 0.521 nan 8.290 nan 0.000 0.543 89 F N 1.080 120.902 119.950 -0.215 0.000 2.664 89 F HA 0.351 4.877 4.527 -0.001 0.000 0.301 89 F C 1.797 177.552 175.800 -0.076 0.000 1.126 89 F CA -0.198 57.642 58.000 -0.267 0.000 1.373 89 F CB 0.064 38.831 39.000 -0.388 0.000 1.042 89 F HN 0.152 nan 8.300 nan 0.000 0.535 90 G N 1.467 110.310 108.800 0.073 0.000 2.295 90 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.287 90 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.287 90 G C 0.192 175.155 174.900 0.104 0.000 1.055 90 G CA 0.426 45.575 45.100 0.081 0.000 0.922 90 G HN 0.366 nan 8.290 nan 0.000 0.503 91 T N -1.300 113.317 114.554 0.105 0.000 2.902 91 T HA 0.554 4.904 4.350 -0.001 0.000 0.280 91 T C 1.737 176.470 174.700 0.055 0.000 0.992 91 T CA 0.216 62.380 62.100 0.106 0.000 1.015 91 T CB 1.417 70.369 68.868 0.140 0.000 1.044 91 T HN 0.708 nan 8.240 nan 0.000 0.520 92 T N -1.723 112.850 114.554 0.033 0.000 3.160 92 T HA 0.132 4.481 4.350 -0.001 0.000 0.257 92 T C 0.343 175.045 174.700 0.002 0.000 1.147 92 T CA -0.045 62.060 62.100 0.008 0.000 1.064 92 T CB -0.575 68.286 68.868 -0.012 0.000 0.949 92 T HN 0.861 nan 8.240 nan 0.000 0.526 93 E N -0.528 119.679 120.200 0.011 0.000 2.396 93 E HA 0.330 4.679 4.350 -0.001 0.000 0.280 93 E C -3.595 173.014 176.600 0.016 0.000 1.065 93 E CA -2.558 53.846 56.400 0.007 0.000 0.831 93 E CB 0.350 30.047 29.700 -0.004 0.000 1.272 93 E HN -0.066 nan 8.360 nan 0.000 0.443 94 P HA 0.206 nan 4.420 nan 0.000 0.265 94 P C -1.093 176.188 177.300 -0.032 0.000 1.222 94 P CA 0.360 63.453 63.100 -0.012 0.000 0.767 94 P CB 0.619 32.308 31.700 -0.018 0.000 0.801 95 A N 3.417 126.201 122.820 -0.059 0.000 2.355 95 A HA 0.806 5.126 4.320 -0.001 0.000 0.324 95 A C -0.514 176.865 177.584 -0.341 0.000 1.117 95 A CA -0.672 51.267 52.037 -0.162 0.000 0.785 95 A CB 1.446 20.390 19.000 -0.093 0.000 1.254 95 A HN 0.481 nan 8.150 nan 0.000 0.453 96 A N 2.532 124.972 122.820 -0.633 0.000 2.325 96 A HA 0.878 5.198 4.320 -0.001 0.000 0.333 96 A C -2.649 174.358 177.584 -0.961 0.000 1.155 96 A CA -1.863 49.717 52.037 -0.761 0.000 0.814 96 A CB 0.655 19.171 19.000 -0.805 0.000 1.206 96 A HN 0.611 nan 8.150 nan 0.000 0.482 97 P HA 0.467 nan 4.420 nan 0.000 0.276 97 P C -0.710 176.301 177.300 -0.482 0.000 1.261 97 P CA -0.308 62.400 63.100 -0.653 0.000 0.800 97 P CB 0.809 32.181 31.700 -0.548 0.000 1.066 98 C N -1.103 117.934 119.300 -0.438 0.000 2.667 98 C HA 0.897 5.357 4.460 -0.001 0.000 0.323 98 C C 0.478 174.981 174.990 -0.812 0.000 1.214 98 C CA 0.342 59.013 59.018 -0.579 0.000 1.721 98 C CB 0.671 28.028 27.740 -0.638 0.000 2.275 98 C HN 0.981 nan 8.230 nan 0.000 0.491 99 G N 2.409 110.487 108.800 -1.203 0.000 2.999 99 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.686 99 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.686 99 G C -0.304 174.453 174.900 -0.239 0.000 1.057 99 G CA -0.416 44.110 45.100 -0.957 0.000 0.784 99 G HN 0.826 nan 8.290 nan 0.000 0.575 100 N N 0.481 119.147 118.700 -0.057 0.000 2.205 100 N HA 0.073 4.812 4.740 -0.001 0.000 0.201 100 N C 0.507 176.110 175.510 0.155 0.000 1.128 100 N CA 0.687 53.778 53.050 0.068 0.000 0.867 100 N CB 1.211 39.732 38.487 0.057 0.000 0.996 100 N HN 0.798 nan 8.380 nan 0.000 0.503 101 E N -0.257 120.069 120.200 0.210 0.000 2.340 101 E HA 0.616 4.965 4.350 -0.001 0.000 0.273 101 E C -1.086 175.685 176.600 0.285 0.000 0.891 101 E CA -0.792 55.748 56.400 0.234 0.000 0.757 101 E CB 2.359 32.183 29.700 0.207 0.000 1.231 101 E HN 0.110 nan 8.360 nan 0.000 0.439 102 G N 1.496 110.452 108.800 0.260 0.000 2.340 102 G HA2 0.323 4.282 3.960 -0.001 0.000 0.298 102 G HA3 0.323 4.282 3.960 -0.001 0.000 0.298 102 G C -2.288 172.640 174.900 0.047 0.000 1.498 102 G CA -0.921 44.249 45.100 0.117 0.000 0.847 102 G HN 0.421 nan 8.290 nan 0.000 0.594 103 L N 0.271 121.347 121.223 -0.246 0.000 2.296 103 L HA 0.915 5.255 4.340 -0.001 0.000 0.286 103 L C -1.267 175.295 176.870 -0.512 0.000 1.023 103 L CA -0.798 53.886 54.840 -0.260 0.000 0.812 103 L CB 0.735 42.575 42.059 -0.366 0.000 1.223 103 L HN 0.405 nan 8.230 nan 0.000 0.421 104 F N 2.244 122.091 119.950 -0.173 0.000 2.577 104 F HA 0.508 5.035 4.527 -0.001 0.000 0.318 104 F C -0.080 175.593 175.800 -0.212 0.000 1.065 104 F CA -0.788 57.113 58.000 -0.164 0.000 0.929 104 F CB 1.707 40.666 39.000 -0.068 0.000 1.237 104 F HN 0.413 nan 8.300 nan 0.000 0.468 105 E N 1.305 121.513 120.200 0.013 0.000 2.151 105 E HA 0.489 4.838 4.350 -0.001 0.000 0.275 105 E C -1.326 175.290 176.600 0.027 0.000 0.936 105 E CA -0.672 55.754 56.400 0.043 0.000 0.777 105 E CB 1.563 31.297 29.700 0.058 0.000 1.108 105 E HN 0.468 nan 8.360 nan 0.000 0.401 106 V N 7.339 127.257 119.914 0.005 0.000 2.450 106 V HA -0.042 4.077 4.120 -0.001 0.000 0.281 106 V C 1.245 177.338 176.094 -0.001 0.000 1.019 106 V CA 0.676 62.943 62.300 -0.055 0.000 1.062 106 V CB 0.113 31.894 31.823 -0.071 0.000 0.979 106 V HN 0.699 nan 8.190 nan 0.000 0.477 107 I N 1.703 122.273 120.570 0.000 0.000 3.939 107 I HA 0.462 4.631 4.170 -0.001 0.000 0.313 107 I C 0.706 176.836 176.117 0.021 0.000 1.274 107 I CA 0.324 61.641 61.300 0.028 0.000 1.301 107 I CB 0.323 38.357 38.000 0.057 0.000 1.105 107 I HN 0.487 nan 8.210 nan 0.000 0.427 108 K N 1.740 122.144 120.400 0.007 0.000 2.546 108 K HA 0.609 4.928 4.320 -0.001 0.000 0.264 108 K C -1.378 175.220 176.600 -0.003 0.000 0.937 108 K CA -0.645 55.646 56.287 0.007 0.000 0.833 108 K CB 3.258 35.767 32.500 0.016 0.000 1.378 108 K HN 0.074 nan 8.250 nan 0.000 0.432 109 V N -0.794 119.121 119.914 0.002 0.000 3.078 109 V HA 0.857 4.976 4.120 -0.001 0.000 0.311 109 V C -0.050 176.050 176.094 0.010 0.000 1.138 109 V CA -0.635 61.667 62.300 0.003 0.000 1.007 109 V CB 1.576 33.398 31.823 -0.001 0.000 1.045 109 V HN 0.804 nan 8.190 nan 0.000 0.432 110 G N 0.902 109.711 108.800 0.015 0.000 2.537 110 G HA2 0.428 4.388 3.960 -0.001 0.000 0.273 110 G HA3 0.428 4.388 3.960 -0.001 0.000 0.273 110 G C 1.040 175.947 174.900 0.011 0.000 1.189 110 G CA 0.144 45.253 45.100 0.015 0.000 0.881 110 G HN 1.733 nan 8.290 nan 0.000 0.535 111 S N 0.225 115.931 115.700 0.010 0.000 2.400 111 S HA -0.212 4.257 4.470 -0.001 0.000 0.232 111 S C 1.880 176.484 174.600 0.007 0.000 1.025 111 S CA 1.674 59.878 58.200 0.007 0.000 0.993 111 S CB -0.294 62.910 63.200 0.006 0.000 0.808 111 S HN 0.554 nan 8.310 nan 0.000 0.478 112 N N 0.998 119.704 118.700 0.009 0.000 2.354 112 N HA 0.076 4.815 4.740 -0.001 0.000 0.179 112 N C -0.179 175.338 175.510 0.011 0.000 1.021 112 N CA 0.207 53.263 53.050 0.010 0.000 0.887 112 N CB -0.327 38.167 38.487 0.010 0.000 0.974 112 N HN 0.288 nan 8.380 nan 0.000 0.437 113 V N 1.546 121.469 119.914 0.014 0.000 2.493 113 V HA -0.023 4.096 4.120 -0.001 0.000 0.292 113 V C 1.350 177.451 176.094 0.011 0.000 1.016 113 V CA 0.702 63.012 62.300 0.016 0.000 1.097 113 V CB 0.817 32.651 31.823 0.018 0.000 0.947 113 V HN 0.439 nan 8.190 nan 0.000 0.479 114 S N 2.676 118.383 115.700 0.011 0.000 2.599 114 S HA -0.056 4.413 4.470 -0.001 0.000 0.236 114 S C 1.979 176.584 174.600 0.007 0.000 1.077 114 S CA 0.464 58.669 58.200 0.007 0.000 0.906 114 S CB -0.067 63.136 63.200 0.005 0.000 0.804 114 S HN 0.845 nan 8.310 nan 0.000 0.497 115 S N 1.656 117.363 115.700 0.012 0.000 2.442 115 S HA 0.168 4.637 4.470 -0.001 0.000 0.236 115 S C 0.477 175.083 174.600 0.011 0.000 1.007 115 S CA 0.250 58.458 58.200 0.013 0.000 0.965 115 S CB -0.749 62.464 63.200 0.022 0.000 0.773 115 S HN 0.562 nan 8.310 nan 0.000 0.504 116 L N 0.890 122.118 121.223 0.007 0.000 2.464 116 L HA 0.589 4.928 4.340 -0.001 0.000 0.266 116 L C -0.746 176.121 176.870 -0.005 0.000 0.965 116 L CA -0.648 54.191 54.840 -0.002 0.000 0.833 116 L CB 2.309 44.356 42.059 -0.020 0.000 1.296 116 L HN 0.082 nan 8.230 nan 0.000 0.405 117 E N 1.290 121.489 120.200 -0.002 0.000 2.235 117 E HA 0.706 5.056 4.350 -0.001 0.000 0.265 117 E C -0.493 176.109 176.600 0.004 0.000 0.940 117 E CA -1.062 55.338 56.400 -0.000 0.000 0.819 117 E CB 2.026 31.727 29.700 0.001 0.000 1.206 117 E HN 0.650 nan 8.360 nan 0.000 0.409 118 A N 0.616 123.440 122.820 0.006 0.000 2.520 118 A HA 0.395 4.715 4.320 -0.001 0.000 0.235 118 A C 1.220 178.822 177.584 0.029 0.000 1.065 118 A CA 0.872 52.918 52.037 0.015 0.000 0.764 118 A CB -0.594 18.416 19.000 0.017 0.000 1.002 118 A HN 0.882 nan 8.150 nan 0.000 0.502 119 G N 1.196 110.027 108.800 0.052 0.000 2.217 119 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.246 119 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.246 119 G C 0.045 175.019 174.900 0.123 0.000 0.990 119 G CA 0.381 45.529 45.100 0.080 0.000 0.627 119 G HN 0.854 nan 8.290 nan 0.000 0.522 120 D N -0.174 120.285 120.400 0.098 0.000 2.399 120 D HA 0.388 5.027 4.640 -0.001 0.000 0.241 120 D C 0.127 176.594 176.300 0.278 0.000 1.133 120 D CA 0.067 54.141 54.000 0.122 0.000 0.890 120 D CB 0.379 41.213 40.800 0.058 0.000 1.201 120 D HN 0.175 nan 8.370 nan 0.000 0.432 121 W N 1.840 123.140 121.300 -0.000 0.000 2.390 121 W HA 0.407 5.066 4.660 -0.001 0.000 0.312 121 W C -0.171 176.366 176.519 0.030 0.000 1.123 121 W CA -0.815 56.544 57.345 0.023 0.000 1.202 121 W CB 0.611 30.088 29.460 0.028 0.000 1.251 121 W HN 0.009 nan 8.180 nan 0.000 0.511 122 V N 3.281 123.314 119.914 0.197 0.000 3.007 122 V HA 0.738 4.857 4.120 -0.001 0.000 0.311 122 V C -0.494 175.743 176.094 0.239 0.000 1.120 122 V CA -1.481 60.915 62.300 0.161 0.000 0.980 122 V CB 1.605 33.452 31.823 0.039 0.000 1.033 122 V HN 0.459 nan 8.190 nan 0.000 0.429 123 I N -0.912 119.784 120.570 0.210 0.000 2.910 123 I HA 0.837 5.006 4.170 -0.001 0.000 0.310 123 I C -2.727 173.440 176.117 0.084 0.000 1.043 123 I CA -2.862 58.574 61.300 0.225 0.000 1.053 123 I CB 2.092 40.179 38.000 0.144 0.000 1.242 123 I HN 0.379 nan 8.210 nan 0.000 0.452 124 P HA 0.059 nan 4.420 nan 0.000 0.268 124 P C 0.373 177.512 177.300 -0.268 0.000 1.205 124 P CA -0.157 62.702 63.100 -0.402 0.000 0.771 124 P CB 0.829 32.314 31.700 -0.358 0.000 0.858 125 S N 0.715 116.198 115.700 -0.362 0.000 2.558 125 S HA 0.043 4.513 4.470 -0.001 0.000 0.217 125 S C 0.189 174.475 174.600 -0.524 0.000 0.975 125 S CA 0.459 58.454 58.200 -0.341 0.000 0.912 125 S CB -0.716 62.301 63.200 -0.304 0.000 0.776 125 S HN 0.547 nan 8.310 nan 0.000 0.526 126 H N -0.405 118.548 119.070 -0.195 0.000 3.016 126 H HA 0.559 5.115 4.556 -0.001 0.000 0.362 126 H C -0.372 174.908 175.328 -0.080 0.000 1.233 126 H CA -0.686 55.286 56.048 -0.127 0.000 1.124 126 H CB 1.906 31.598 29.762 -0.116 0.000 1.850 126 H HN 0.150 nan 8.280 nan 0.000 0.549 127 V N -0.101 119.860 119.914 0.079 0.000 3.441 127 V HA 0.199 4.318 4.120 -0.001 0.000 0.300 127 V C 0.611 176.752 176.094 0.078 0.000 1.091 127 V CA -0.780 61.553 62.300 0.055 0.000 1.099 127 V CB 0.525 32.350 31.823 0.003 0.000 1.138 127 V HN 1.068 nan 8.190 nan 0.000 0.471 128 N N -1.198 117.541 118.700 0.065 0.000 2.782 128 N HA -0.252 4.487 4.740 -0.001 0.000 0.251 128 N C 0.058 175.604 175.510 0.060 0.000 1.101 128 N CA 1.401 54.472 53.050 0.036 0.000 0.764 128 N CB -1.576 36.917 38.487 0.010 0.000 1.122 128 N HN 0.908 nan 8.380 nan 0.000 0.561 129 F N 1.006 120.921 119.950 -0.058 0.000 2.293 129 F HA 0.205 4.731 4.527 -0.001 0.000 0.297 129 F C 1.525 177.303 175.800 -0.036 0.000 1.089 129 F CA 1.791 59.750 58.000 -0.068 0.000 1.377 129 F CB -0.006 38.941 39.000 -0.088 0.000 1.051 129 F HN 0.264 nan 8.300 nan 0.000 0.511 130 G N 0.567 109.359 108.800 -0.014 0.000 3.313 130 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.563 130 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.563 130 G C 0.374 175.354 174.900 0.134 0.000 1.037 130 G CA 0.141 45.175 45.100 -0.111 0.000 0.848 130 G HN 0.672 nan 8.290 nan 0.000 0.416 131 T N -2.013 112.668 114.554 0.212 0.000 3.040 131 T HA 0.234 4.583 4.350 -0.001 0.000 0.266 131 T C 0.405 175.379 174.700 0.456 0.000 1.005 131 T CA 0.138 62.542 62.100 0.506 0.000 0.906 131 T CB 0.276 69.469 68.868 0.543 0.000 1.082 131 T HN 0.594 nan 8.240 nan 0.000 0.531 132 W N 4.990 126.244 121.300 -0.076 0.000 1.864 132 W HA 0.571 5.230 4.660 -0.001 0.000 0.425 132 W C 0.616 177.074 176.519 -0.103 0.000 0.791 132 W CA -1.598 55.526 57.345 -0.369 0.000 1.650 132 W CB -0.992 27.864 29.460 -1.007 0.000 1.791 132 W HN 0.437 nan 8.180 nan 0.000 0.266 133 R N -1.457 119.213 120.500 0.284 0.000 2.765 133 R HA 0.272 4.611 4.340 -0.001 0.000 0.277 133 R C 0.740 176.993 176.300 -0.079 0.000 1.028 133 R CA -0.301 55.914 56.100 0.192 0.000 0.860 133 R CB 0.322 30.779 30.300 0.260 0.000 1.270 133 R HN -0.020 nan 8.270 nan 0.000 0.484 134 T N -2.840 111.685 114.554 -0.049 0.000 2.985 134 T HA 0.093 4.442 4.350 -0.001 0.000 0.266 134 T C 0.147 174.641 174.700 -0.344 0.000 1.076 134 T CA 1.149 63.073 62.100 -0.293 0.000 1.135 134 T CB -0.356 68.620 68.868 0.180 0.000 0.890 134 T HN 0.665 nan 8.240 nan 0.000 0.480 135 H N -0.278 118.842 119.070 0.083 0.000 2.960 135 H HA 0.782 5.337 4.556 -0.001 0.000 0.323 135 H C -0.997 174.534 175.328 0.339 0.000 1.326 135 H CA -0.496 55.652 56.048 0.167 0.000 1.124 135 H CB 1.743 31.527 29.762 0.038 0.000 1.853 135 H HN 0.436 nan 8.280 nan 0.000 0.536 136 A N 0.962 124.048 122.820 0.445 0.000 2.577 136 A HA 0.536 4.855 4.320 -0.001 0.000 0.297 136 A C -2.082 175.691 177.584 0.314 0.000 1.060 136 A CA -0.523 51.741 52.037 0.379 0.000 0.697 136 A CB 1.303 20.519 19.000 0.361 0.000 1.281 136 A HN 0.472 nan 8.150 nan 0.000 0.402 137 L N 1.719 123.088 121.223 0.243 0.000 2.317 137 L HA 0.928 5.268 4.340 -0.001 0.000 0.281 137 L C 0.420 177.437 176.870 0.244 0.000 1.024 137 L CA 0.906 55.867 54.840 0.202 0.000 0.810 137 L CB 1.574 43.701 42.059 0.113 0.000 1.240 137 L HN 1.272 nan 8.230 nan 0.000 0.427 138 G N 2.795 111.792 108.800 0.328 0.000 2.846 138 G HA2 0.404 4.363 3.960 -0.001 0.000 0.299 138 G HA3 0.404 4.363 3.960 -0.001 0.000 0.299 138 G C -1.447 173.603 174.900 0.251 0.000 1.242 138 G CA -0.758 44.538 45.100 0.326 0.000 0.800 138 G HN 0.553 nan 8.290 nan 0.000 0.538 139 N N 0.440 119.260 118.700 0.199 0.000 2.362 139 N HA 0.317 5.057 4.740 -0.001 0.000 0.299 139 N C 0.217 175.865 175.510 0.231 0.000 1.170 139 N CA -0.406 52.736 53.050 0.153 0.000 0.825 139 N CB 1.789 40.314 38.487 0.063 0.000 1.299 139 N HN 0.589 nan 8.380 nan 0.000 0.502 140 D N -0.863 119.644 120.400 0.178 0.000 2.309 140 D HA -0.199 4.441 4.640 -0.001 0.000 0.212 140 D C 0.795 177.186 176.300 0.153 0.000 0.968 140 D CA 1.036 55.154 54.000 0.196 0.000 0.882 140 D CB -0.108 40.751 40.800 0.098 0.000 0.918 140 D HN 0.711 nan 8.370 nan 0.000 0.503 141 D N 0.265 120.710 120.400 0.075 0.000 2.305 141 D HA -0.132 4.508 4.640 -0.001 0.000 0.206 141 D C 0.585 176.855 176.300 -0.049 0.000 0.974 141 D CA 0.267 54.281 54.000 0.022 0.000 0.871 141 D CB -0.329 40.482 40.800 0.019 0.000 0.947 141 D HN -0.048 nan 8.370 nan 0.000 0.516 142 D N -0.722 119.580 120.400 -0.163 0.000 2.378 142 D HA 0.075 4.714 4.640 -0.001 0.000 0.222 142 D C -0.470 175.207 176.300 -1.040 0.000 0.980 142 D CA 0.586 54.270 54.000 -0.528 0.000 0.907 142 D CB 0.005 40.400 40.800 -0.674 0.000 0.899 142 D HN 0.230 nan 8.370 nan 0.000 0.527 143 F N -0.632 119.198 119.950 -0.199 0.000 2.599 143 F HA 0.499 5.026 4.527 -0.001 0.000 0.311 143 F C -0.206 175.509 175.800 -0.141 0.000 1.076 143 F CA -1.169 56.692 58.000 -0.232 0.000 0.937 143 F CB 1.606 40.480 39.000 -0.210 0.000 1.282 143 F HN -0.401 nan 8.300 nan 0.000 0.460 144 I N 1.686 122.302 120.570 0.078 0.000 2.433 144 I HA 0.319 4.488 4.170 -0.001 0.000 0.292 144 I C -0.440 175.721 176.117 0.074 0.000 1.001 144 I CA -0.920 60.402 61.300 0.036 0.000 1.119 144 I CB 2.032 40.019 38.000 -0.022 0.000 1.289 144 I HN 0.502 nan 8.210 nan 0.000 0.438 145 K N 6.954 127.390 120.400 0.059 0.000 2.322 145 K HA 0.531 4.851 4.320 -0.001 0.000 0.283 145 K C -1.252 175.396 176.600 0.080 0.000 1.042 145 K CA -0.256 56.075 56.287 0.073 0.000 0.958 145 K CB 0.695 33.224 32.500 0.047 0.000 0.984 145 K HN 0.542 nan 8.250 nan 0.000 0.473 146 L N 5.795 127.099 121.223 0.135 0.000 2.333 146 L HA 0.525 4.865 4.340 -0.001 0.000 0.269 146 L C -2.126 174.821 176.870 0.129 0.000 1.010 146 L CA -2.665 52.262 54.840 0.145 0.000 0.818 146 L CB 1.768 43.970 42.059 0.237 0.000 1.306 146 L HN 0.641 nan 8.230 nan 0.000 0.430 147 P HA 0.077 nan 4.420 nan 0.000 0.276 147 P C -1.223 175.956 177.300 -0.202 0.000 1.235 147 P CA -0.392 62.678 63.100 -0.050 0.000 0.772 147 P CB 0.411 32.077 31.700 -0.056 0.000 0.871 148 N N 4.246 122.682 118.700 -0.440 0.000 2.354 148 N HA 0.104 4.844 4.740 -0.001 0.000 0.246 148 N C -1.928 173.162 175.510 -0.700 0.000 1.285 148 N CA -1.627 50.767 53.050 -1.094 0.000 0.925 148 N CB -1.191 36.509 38.487 -1.311 0.000 1.174 148 N HN 0.156 nan 8.380 nan 0.000 0.478 149 P HA -0.129 nan 4.420 nan 0.000 0.218 149 P C 0.817 177.972 177.300 -0.242 0.000 1.148 149 P CA 1.916 64.791 63.100 -0.375 0.000 0.822 149 P CB -0.082 31.440 31.700 -0.298 0.000 0.784 150 A N -0.203 122.465 122.820 -0.253 0.000 1.855 150 A HA -0.240 4.079 4.320 -0.001 0.000 0.215 150 A C 2.262 179.765 177.584 -0.134 0.000 1.191 150 A CA 1.547 53.489 52.037 -0.157 0.000 0.613 150 A CB -1.344 17.575 19.000 -0.135 0.000 0.829 150 A HN 0.154 nan 8.150 nan 0.000 0.442 151 Q N -0.310 119.393 119.800 -0.161 0.000 2.096 151 Q HA -0.128 4.211 4.340 -0.001 0.000 0.204 151 Q C 2.502 178.443 176.000 -0.099 0.000 0.982 151 Q CA 1.777 57.510 55.803 -0.117 0.000 0.850 151 Q CB -0.244 28.421 28.738 -0.121 0.000 0.901 151 Q HN 0.622 nan 8.270 nan 0.000 0.422 152 S N 0.711 116.338 115.700 -0.122 0.000 2.344 152 S HA -0.175 4.295 4.470 -0.001 0.000 0.217 152 S C 1.822 176.384 174.600 -0.062 0.000 1.033 152 S CA 1.244 59.394 58.200 -0.084 0.000 1.017 152 S CB -0.217 62.928 63.200 -0.090 0.000 0.941 152 S HN 0.275 nan 8.310 nan 0.000 0.430 153 K N 1.089 121.446 120.400 -0.072 0.000 2.160 153 K HA -0.129 4.191 4.320 -0.001 0.000 0.206 153 K C 2.100 178.675 176.600 -0.041 0.000 1.047 153 K CA 1.210 57.466 56.287 -0.051 0.000 0.930 153 K CB -0.310 32.157 32.500 -0.056 0.000 0.720 153 K HN 0.309 nan 8.250 nan 0.000 0.450 154 A N 1.668 124.459 122.820 -0.049 0.000 1.855 154 A HA -0.140 4.179 4.320 -0.001 0.000 0.215 154 A C 1.536 179.102 177.584 -0.031 0.000 1.191 154 A CA 1.520 53.533 52.037 -0.039 0.000 0.613 154 A CB -0.653 18.321 19.000 -0.044 0.000 0.829 154 A HN 0.428 nan 8.150 nan 0.000 0.442 155 N N 0.077 118.756 118.700 -0.034 0.000 2.724 155 N HA -0.049 4.690 4.740 -0.001 0.000 0.198 155 N C 1.089 176.587 175.510 -0.019 0.000 1.301 155 N CA 0.959 53.993 53.050 -0.026 0.000 0.942 155 N CB -0.220 38.249 38.487 -0.029 0.000 1.033 155 N HN 0.742 nan 8.380 nan 0.000 0.447 156 G N 0.639 109.428 108.800 -0.018 0.000 2.162 156 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.260 156 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.260 156 G C 0.100 174.997 174.900 -0.006 0.000 0.976 156 G CA 0.117 45.210 45.100 -0.011 0.000 0.655 156 G HN 0.214 nan 8.290 nan 0.000 0.533 157 K N 0.239 120.635 120.400 -0.007 0.000 2.295 157 K HA 0.297 4.616 4.320 -0.001 0.000 0.270 157 K C -1.324 175.280 176.600 0.006 0.000 1.011 157 K CA -1.411 54.879 56.287 0.005 0.000 0.953 157 K CB 0.939 33.444 32.500 0.008 0.000 0.956 157 K HN 0.029 nan 8.250 nan 0.000 0.477 158 P HA -0.036 nan 4.420 nan 0.000 0.229 158 P C -0.404 176.907 177.300 0.017 0.000 1.160 158 P CA 1.008 64.118 63.100 0.017 0.000 0.777 158 P CB 0.427 32.143 31.700 0.026 0.000 0.814 159 N N -0.978 117.736 118.700 0.024 0.000 2.284 159 N HA 0.443 5.183 4.740 -0.001 0.000 0.289 159 N C -0.361 175.155 175.510 0.009 0.000 1.179 159 N CA -0.472 52.593 53.050 0.025 0.000 0.774 159 N CB 2.416 40.937 38.487 0.057 0.000 1.548 159 N HN -0.141 nan 8.380 nan 0.000 0.473 160 G N 0.303 109.095 108.800 -0.013 0.000 2.454 160 G HA2 0.574 4.534 3.960 -0.001 0.000 0.329 160 G HA3 0.574 4.534 3.960 -0.001 0.000 0.329 160 G C -0.144 174.745 174.900 -0.017 0.000 1.177 160 G CA -0.605 44.466 45.100 -0.048 0.000 0.951 160 G HN 0.381 nan 8.290 nan 0.000 0.485 161 L N 1.337 122.554 121.223 -0.008 0.000 2.490 161 L HA 0.192 4.531 4.340 -0.001 0.000 0.274 161 L C 1.613 178.563 176.870 0.134 0.000 1.201 161 L CA -0.315 54.559 54.840 0.056 0.000 0.869 161 L CB 0.519 42.693 42.059 0.191 0.000 1.123 161 L HN 0.727 nan 8.230 nan 0.000 0.484 162 T N -0.668 113.927 114.554 0.069 0.000 2.816 162 T HA 0.274 4.624 4.350 -0.001 0.000 0.282 162 T C 1.361 176.178 174.700 0.194 0.000 0.993 162 T CA -0.656 61.525 62.100 0.135 0.000 0.994 162 T CB 1.007 69.888 68.868 0.022 0.000 1.025 162 T HN 0.426 nan 8.240 nan 0.000 0.529 163 I N 0.964 121.609 120.570 0.126 0.000 2.179 163 I HA -0.166 4.003 4.170 -0.001 0.000 0.242 163 I C 2.794 178.861 176.117 -0.084 0.000 1.088 163 I CA 1.765 63.020 61.300 -0.075 0.000 1.357 163 I CB -0.516 37.432 38.000 -0.087 0.000 1.051 163 I HN 0.754 nan 8.210 nan 0.000 0.409 164 N N 0.586 119.265 118.700 -0.034 0.000 2.120 164 N HA -0.236 4.503 4.740 -0.001 0.000 0.188 164 N C 1.890 177.397 175.510 -0.005 0.000 1.024 164 N CA 1.500 54.540 53.050 -0.017 0.000 0.852 164 N CB 0.001 38.488 38.487 -0.000 0.000 1.003 164 N HN 0.294 nan 8.380 nan 0.000 0.424 165 Q N -1.039 118.727 119.800 -0.058 0.000 2.079 165 Q HA -0.014 4.326 4.340 -0.001 0.000 0.200 165 Q C 2.033 178.034 176.000 0.002 0.000 0.974 165 Q CA 1.477 57.185 55.803 -0.157 0.000 0.840 165 Q CB -0.313 28.092 28.738 -0.555 0.000 0.898 165 Q HN 0.525 nan 8.270 nan 0.000 0.430 166 G N 0.231 109.052 108.800 0.036 0.000 2.394 166 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.214 166 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.214 166 G C 1.460 176.383 174.900 0.038 0.000 1.176 166 G CA 0.676 45.826 45.100 0.082 0.000 0.786 166 G HN 0.418 nan 8.290 nan 0.000 0.533 167 A N 0.463 123.267 122.820 -0.027 0.000 2.024 167 A HA 0.005 4.324 4.320 -0.001 0.000 0.220 167 A C 2.281 179.916 177.584 0.085 0.000 1.164 167 A CA 2.488 54.525 52.037 -0.001 0.000 0.643 167 A CB -0.645 18.331 19.000 -0.040 0.000 0.806 167 A HN 0.678 nan 8.150 nan 0.000 0.451 168 T N -4.048 110.571 114.554 0.108 0.000 3.266 168 T HA 0.423 4.772 4.350 -0.001 0.000 0.278 168 T C 1.005 175.808 174.700 0.172 0.000 1.010 168 T CA 0.089 62.285 62.100 0.159 0.000 0.909 168 T CB -0.079 68.902 68.868 0.188 0.000 1.122 168 T HN 0.317 nan 8.240 nan 0.000 0.536 169 I N 1.526 122.186 120.570 0.149 0.000 3.226 169 I HA 0.003 4.173 4.170 -0.001 0.000 0.277 169 I C 1.882 178.043 176.117 0.072 0.000 1.243 169 I CA 0.692 62.072 61.300 0.133 0.000 1.459 169 I CB 0.307 38.411 38.000 0.173 0.000 1.093 169 I HN 0.440 nan 8.210 nan 0.000 0.453 170 S N -1.161 114.590 115.700 0.086 0.000 2.517 170 S HA 0.118 4.587 4.470 -0.001 0.000 0.214 170 S C 1.317 175.962 174.600 0.076 0.000 0.991 170 S CA -0.044 58.193 58.200 0.060 0.000 0.906 170 S CB 0.296 63.529 63.200 0.055 0.000 0.789 170 S HN 0.213 nan 8.310 nan 0.000 0.513 171 V N 2.185 122.168 119.914 0.115 0.000 2.988 171 V HA 0.082 4.201 4.120 -0.001 0.000 0.223 171 V C 2.068 178.264 176.094 0.169 0.000 1.144 171 V CA 0.724 63.116 62.300 0.154 0.000 1.242 171 V CB -0.902 31.032 31.823 0.185 0.000 1.073 171 V HN 0.288 nan 8.190 nan 0.000 0.508 172 N N 1.058 119.873 118.700 0.191 0.000 2.013 172 N HA -0.112 4.628 4.740 -0.001 0.000 0.195 172 N C -0.532 175.024 175.510 0.076 0.000 1.051 172 N CA 2.130 55.315 53.050 0.226 0.000 0.851 172 N CB -1.837 36.889 38.487 0.399 0.000 1.044 172 N HN 0.352 nan 8.380 nan 0.000 0.422 173 P HA -0.045 nan 4.420 nan 0.000 0.217 173 P C 1.628 178.867 177.300 -0.103 0.000 1.150 173 P CA 0.838 63.674 63.100 -0.440 0.000 0.832 173 P CB -0.009 31.354 31.700 -0.562 0.000 0.787 174 L N -1.422 119.786 121.223 -0.025 0.000 2.083 174 L HA -0.146 4.194 4.340 -0.001 0.000 0.209 174 L C 2.246 179.196 176.870 0.134 0.000 1.083 174 L CA 1.787 56.659 54.840 0.053 0.000 0.752 174 L CB -1.641 40.448 42.059 0.050 0.000 0.899 174 L HN 0.069 nan 8.230 nan 0.000 0.433 175 T N 0.203 114.835 114.554 0.129 0.000 2.674 175 T HA -0.170 4.179 4.350 -0.001 0.000 0.265 175 T C 2.052 176.622 174.700 -0.217 0.000 1.039 175 T CA 1.478 63.623 62.100 0.076 0.000 1.150 175 T CB -0.200 68.750 68.868 0.137 0.000 0.864 175 T HN 0.450 nan 8.240 nan 0.000 0.427 176 A N 0.392 123.142 122.820 -0.117 0.000 1.883 176 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 176 A C 2.111 179.633 177.584 -0.103 0.000 1.186 176 A CA 1.799 53.754 52.037 -0.137 0.000 0.624 176 A CB -1.185 17.837 19.000 0.038 0.000 0.822 176 A HN 0.595 nan 8.150 nan 0.000 0.444 177 Y N 0.326 120.580 120.300 -0.078 0.000 2.128 177 Y HA -0.184 4.365 4.550 -0.001 0.000 0.284 177 Y C 2.101 177.996 175.900 -0.008 0.000 1.154 177 Y CA 2.097 60.189 58.100 -0.013 0.000 1.149 177 Y CB -0.209 38.257 38.460 0.011 0.000 0.976 177 Y HN 0.228 nan 8.280 nan 0.000 0.505 178 L N -0.857 120.472 121.223 0.178 0.000 2.072 178 L HA -0.249 4.091 4.340 -0.001 0.000 0.205 178 L C 2.489 179.428 176.870 0.114 0.000 1.079 178 L CA 1.317 56.279 54.840 0.204 0.000 0.752 178 L CB -0.510 41.753 42.059 0.339 0.000 0.906 178 L HN 0.307 nan 8.230 nan 0.000 0.436 179 M N -0.558 118.866 119.600 -0.294 0.000 2.202 179 M HA -0.224 4.256 4.480 -0.001 0.000 0.262 179 M C 2.141 178.326 176.300 -0.192 0.000 1.063 179 M CA 1.731 56.787 55.300 -0.408 0.000 1.097 179 M CB -0.229 31.939 32.600 -0.720 0.000 1.382 179 M HN 0.273 nan 8.290 nan 0.000 0.413 180 L N -0.951 120.133 121.223 -0.233 0.000 2.341 180 L HA -0.065 4.275 4.340 -0.001 0.000 0.214 180 L C 2.344 179.148 176.870 -0.110 0.000 1.115 180 L CA 1.229 55.913 54.840 -0.259 0.000 0.820 180 L CB -0.338 41.536 42.059 -0.308 0.000 0.944 180 L HN 0.433 nan 8.230 nan 0.000 0.452 181 T N -6.888 107.626 114.554 -0.067 0.000 2.964 181 T HA -0.036 4.314 4.350 -0.001 0.000 0.249 181 T C 1.537 176.284 174.700 0.077 0.000 1.000 181 T CA -0.051 62.044 62.100 -0.009 0.000 0.992 181 T CB -0.150 68.629 68.868 -0.149 0.000 1.087 181 T HN 0.115 nan 8.240 nan 0.000 0.489 182 H N -0.223 118.862 119.070 0.025 0.000 2.539 182 H HA 0.364 4.920 4.556 -0.001 0.000 0.267 182 H C 0.570 175.660 175.328 -0.397 0.000 0.982 182 H CA 0.274 56.230 56.048 -0.153 0.000 1.146 182 H CB 0.011 29.649 29.762 -0.207 0.000 1.382 182 H HN 0.506 nan 8.280 nan 0.000 0.577 183 Y N -2.302 117.948 120.300 -0.082 0.000 2.736 183 Y HA 0.311 4.861 4.550 -0.001 0.000 0.272 183 Y C 0.046 175.893 175.900 -0.089 0.000 1.118 183 Y CA 0.280 58.323 58.100 -0.096 0.000 1.248 183 Y CB 0.963 39.409 38.460 -0.023 0.000 1.437 183 Y HN -0.023 nan 8.280 nan 0.000 0.481 184 V N 1.070 121.028 119.914 0.074 0.000 2.841 184 V HA 0.375 4.494 4.120 -0.001 0.000 0.310 184 V C -1.158 174.911 176.094 -0.043 0.000 1.090 184 V CA -1.195 61.108 62.300 0.005 0.000 0.930 184 V CB 2.053 33.882 31.823 0.009 0.000 1.014 184 V HN 0.088 nan 8.190 nan 0.000 0.425 185 K N 6.372 126.748 120.400 -0.041 0.000 2.284 185 K HA 0.467 4.786 4.320 -0.001 0.000 0.287 185 K C -0.970 175.576 176.600 -0.090 0.000 1.081 185 K CA -0.435 55.827 56.287 -0.042 0.000 0.910 185 K CB 0.423 32.920 32.500 -0.004 0.000 1.088 185 K HN 0.667 nan 8.250 nan 0.000 0.478 186 L N 4.084 125.171 121.223 -0.228 0.000 2.290 186 L HA 0.168 4.508 4.340 -0.001 0.000 0.284 186 L C 0.360 177.176 176.870 -0.090 0.000 1.078 186 L CA -0.524 54.102 54.840 -0.357 0.000 0.815 186 L CB 1.356 42.761 42.059 -1.091 0.000 1.162 186 L HN 0.605 nan 8.230 nan 0.000 0.435 187 T N 5.007 119.563 114.554 0.004 0.000 2.769 187 T HA 0.148 4.498 4.350 -0.001 0.000 0.293 187 T C -2.253 172.550 174.700 0.172 0.000 0.931 187 T CA -0.842 61.314 62.100 0.093 0.000 1.139 187 T CB 0.429 69.338 68.868 0.069 0.000 0.881 187 T HN 0.313 nan 8.240 nan 0.000 0.532 188 P HA 0.180 nan 4.420 nan 0.000 0.261 188 P C 1.044 178.407 177.300 0.105 0.000 1.183 188 P CA 0.758 63.978 63.100 0.200 0.000 0.761 188 P CB 0.299 32.071 31.700 0.120 0.000 0.785 189 G N 2.794 111.640 108.800 0.076 0.000 2.195 189 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.246 189 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.246 189 G C 0.814 175.723 174.900 0.014 0.000 0.984 189 G CA 0.506 45.619 45.100 0.022 0.000 0.633 189 G HN 0.546 nan 8.290 nan 0.000 0.525 190 K N -0.819 119.603 120.400 0.037 0.000 2.735 190 K HA 0.154 4.473 4.320 -0.001 0.000 0.197 190 K C -0.129 176.520 176.600 0.081 0.000 1.468 190 K CA -0.125 56.201 56.287 0.064 0.000 1.109 190 K CB 0.495 33.051 32.500 0.093 0.000 1.732 190 K HN 0.189 nan 8.250 nan 0.000 0.541 191 D N 0.188 120.632 120.400 0.074 0.000 2.357 191 D HA 0.098 4.738 4.640 -0.001 0.000 0.242 191 D C -0.605 175.711 176.300 0.027 0.000 1.153 191 D CA 0.283 54.359 54.000 0.126 0.000 0.918 191 D CB 0.532 41.356 40.800 0.040 0.000 1.181 191 D HN -0.054 nan 8.370 nan 0.000 0.435 192 W N 0.995 122.310 121.300 0.025 0.000 2.706 192 W HA 0.456 5.116 4.660 -0.001 0.000 0.346 192 W C -0.206 176.365 176.519 0.086 0.000 1.071 192 W CA -1.019 56.340 57.345 0.024 0.000 1.206 192 W CB 0.594 30.056 29.460 0.003 0.000 1.413 192 W HN 0.191 nan 8.180 nan 0.000 0.542 193 F N 1.729 121.796 119.950 0.196 0.000 2.538 193 F HA 0.846 5.372 4.527 -0.001 0.000 0.325 193 F C -1.095 174.837 175.800 0.220 0.000 1.066 193 F CA -1.760 56.327 58.000 0.144 0.000 0.946 193 F CB 1.312 40.337 39.000 0.042 0.000 1.199 193 F HN 0.296 nan 8.300 nan 0.000 0.473 194 I N 2.754 123.471 120.570 0.244 0.000 2.569 194 I HA 0.456 4.625 4.170 -0.001 0.000 0.296 194 I C -1.690 174.586 176.117 0.265 0.000 1.028 194 I CA -0.716 60.671 61.300 0.146 0.000 1.082 194 I CB 2.120 40.206 38.000 0.142 0.000 1.264 194 I HN 0.989 nan 8.210 nan 0.000 0.429 195 Q N 4.533 124.467 119.800 0.222 0.000 2.345 195 Q HA 0.452 4.792 4.340 -0.001 0.000 0.275 195 Q C -1.707 174.403 176.000 0.183 0.000 1.063 195 Q CA -1.009 54.952 55.803 0.264 0.000 0.819 195 Q CB 1.911 30.872 28.738 0.371 0.000 1.356 195 Q HN 0.717 nan 8.270 nan 0.000 0.418 196 N N 0.494 119.293 118.700 0.166 0.000 2.476 196 N HA 0.464 5.204 4.740 -0.001 0.000 0.287 196 N C 0.572 176.160 175.510 0.130 0.000 1.262 196 N CA 0.146 53.268 53.050 0.120 0.000 0.980 196 N CB 0.244 38.780 38.487 0.081 0.000 1.163 196 N HN 1.048 nan 8.380 nan 0.000 0.592 197 G N -2.250 106.605 108.800 0.092 0.000 2.323 197 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.292 197 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.292 197 G C 0.927 175.896 174.900 0.114 0.000 1.040 197 G CA 0.622 45.776 45.100 0.091 0.000 0.942 197 G HN 1.018 nan 8.290 nan 0.000 0.506 198 G N -0.198 108.662 108.800 0.099 0.000 2.450 198 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.220 198 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.220 198 G C 1.737 176.681 174.900 0.072 0.000 1.130 198 G CA 1.949 47.106 45.100 0.095 0.000 0.760 198 G HN 1.525 nan 8.290 nan 0.000 0.557 199 T N -0.863 113.724 114.554 0.055 0.000 3.107 199 T HA 0.286 4.636 4.350 -0.001 0.000 0.249 199 T C 1.340 176.062 174.700 0.036 0.000 1.096 199 T CA 0.510 62.631 62.100 0.035 0.000 1.012 199 T CB -0.153 68.730 68.868 0.024 0.000 0.977 199 T HN 0.358 nan 8.240 nan 0.000 0.527 200 S N 0.601 116.340 115.700 0.066 0.000 2.584 200 S HA 0.589 5.058 4.470 -0.001 0.000 0.270 200 S C 1.850 176.480 174.600 0.050 0.000 1.346 200 S CA -0.281 57.968 58.200 0.082 0.000 1.018 200 S CB 0.879 64.162 63.200 0.137 0.000 0.899 200 S HN 0.438 nan 8.310 nan 0.000 0.542 201 A N 2.046 124.895 122.820 0.048 0.000 1.873 201 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 201 A C 2.236 179.825 177.584 0.008 0.000 1.193 201 A CA 1.961 53.978 52.037 -0.033 0.000 0.629 201 A CB -1.461 17.583 19.000 0.074 0.000 0.826 201 A HN 0.891 nan 8.150 nan 0.000 0.447 202 V N -0.174 119.858 119.914 0.198 0.000 2.427 202 V HA -0.154 3.965 4.120 -0.001 0.000 0.248 202 V C 2.775 178.975 176.094 0.178 0.000 1.051 202 V CA 1.855 64.304 62.300 0.248 0.000 1.048 202 V CB -1.376 30.569 31.823 0.203 0.000 0.666 202 V HN 0.649 nan 8.190 nan 0.000 0.456 203 G N -0.292 108.613 108.800 0.175 0.000 2.421 203 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 203 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 203 G C 1.669 176.640 174.900 0.119 0.000 1.171 203 G CA 0.770 45.973 45.100 0.170 0.000 0.775 203 G HN 0.450 nan 8.290 nan 0.000 0.543 204 K N -0.573 119.844 120.400 0.028 0.000 2.097 204 K HA -0.053 4.267 4.320 -0.001 0.000 0.206 204 K C 2.211 178.794 176.600 -0.028 0.000 1.049 204 K CA 1.073 57.336 56.287 -0.041 0.000 0.933 204 K CB -0.304 32.115 32.500 -0.136 0.000 0.717 204 K HN 0.512 nan 8.250 nan 0.000 0.442 205 Y N 0.664 121.008 120.300 0.075 0.000 2.181 205 Y HA -0.258 4.292 4.550 -0.001 0.000 0.288 205 Y C 2.562 178.486 175.900 0.040 0.000 1.146 205 Y CA 0.680 58.812 58.100 0.053 0.000 1.164 205 Y CB -0.210 38.289 38.460 0.065 0.000 0.982 205 Y HN 0.114 nan 8.280 nan 0.000 0.515 206 A N -0.288 122.658 122.820 0.210 0.000 1.908 206 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 206 A C 2.355 180.088 177.584 0.248 0.000 1.181 206 A CA 2.116 54.236 52.037 0.139 0.000 0.627 206 A CB -1.040 18.026 19.000 0.109 0.000 0.818 206 A HN 0.406 nan 8.150 nan 0.000 0.445 207 S N -0.206 115.638 115.700 0.240 0.000 2.359 207 S HA -0.250 4.219 4.470 -0.001 0.000 0.224 207 S C 2.130 176.786 174.600 0.094 0.000 1.035 207 S CA 1.736 60.050 58.200 0.190 0.000 1.018 207 S CB -0.405 62.849 63.200 0.091 0.000 0.876 207 S HN 0.724 nan 8.310 nan 0.000 0.448 208 Q N 0.490 120.317 119.800 0.046 0.000 2.020 208 Q HA -0.039 4.300 4.340 -0.001 0.000 0.202 208 Q C 2.232 178.139 176.000 -0.154 0.000 0.982 208 Q CA 1.333 57.104 55.803 -0.054 0.000 0.838 208 Q CB -0.424 28.289 28.738 -0.042 0.000 0.899 208 Q HN 0.512 nan 8.270 nan 0.000 0.423 209 I N 0.608 121.117 120.570 -0.102 0.000 2.264 209 I HA -0.242 3.927 4.170 -0.001 0.000 0.248 209 I C 2.299 178.326 176.117 -0.149 0.000 1.111 209 I CA 1.203 62.412 61.300 -0.152 0.000 1.382 209 I CB -0.678 37.337 38.000 0.026 0.000 1.060 209 I HN 0.317 nan 8.210 nan 0.000 0.418 210 G N 0.813 109.626 108.800 0.022 0.000 2.404 210 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.215 210 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.215 210 G C 1.685 176.545 174.900 -0.067 0.000 1.174 210 G CA 0.766 45.947 45.100 0.134 0.000 0.780 210 G HN 0.318 nan 8.290 nan 0.000 0.537 211 K N 0.008 120.359 120.400 -0.083 0.000 2.074 211 K HA -0.012 4.308 4.320 -0.001 0.000 0.209 211 K C 2.466 178.945 176.600 -0.201 0.000 1.048 211 K CA 1.076 57.281 56.287 -0.138 0.000 0.926 211 K CB -0.286 32.137 32.500 -0.129 0.000 0.713 211 K HN 0.341 nan 8.250 nan 0.000 0.444 212 L N 0.520 121.575 121.223 -0.281 0.000 2.093 212 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 212 L C 1.969 178.701 176.870 -0.230 0.000 1.085 212 L CA 0.848 55.496 54.840 -0.321 0.000 0.755 212 L CB -0.079 41.598 42.059 -0.636 0.000 0.904 212 L HN 0.234 nan 8.230 nan 0.000 0.435 213 L N -1.094 119.912 121.223 -0.362 0.000 2.607 213 L HA 0.085 4.424 4.340 -0.001 0.000 0.228 213 L C 0.643 177.184 176.870 -0.548 0.000 1.123 213 L CA 0.034 54.560 54.840 -0.523 0.000 0.890 213 L CB -0.304 41.141 42.059 -1.025 0.000 1.103 213 L HN 0.412 nan 8.230 nan 0.000 0.468 214 N N 0.522 119.012 118.700 -0.350 0.000 2.758 214 N HA -0.209 4.530 4.740 -0.001 0.000 0.248 214 N C -0.442 175.046 175.510 -0.037 0.000 1.076 214 N CA -0.139 52.806 53.050 -0.175 0.000 0.696 214 N CB -0.794 37.634 38.487 -0.098 0.000 0.979 214 N HN 0.243 nan 8.380 nan 0.000 0.550 215 F N 0.767 120.688 119.950 -0.048 0.000 2.411 215 F HA 0.312 4.839 4.527 -0.001 0.000 0.350 215 F C 1.208 176.886 175.800 -0.203 0.000 1.114 215 F CA -1.276 56.695 58.000 -0.049 0.000 1.135 215 F CB 0.583 39.669 39.000 0.143 0.000 1.120 215 F HN 0.025 nan 8.300 nan 0.000 0.495 216 N N 1.880 120.412 118.700 -0.280 0.000 2.453 216 N HA 0.194 4.933 4.740 -0.001 0.000 0.253 216 N C -0.433 174.653 175.510 -0.708 0.000 1.252 216 N CA 0.080 52.596 53.050 -0.889 0.000 0.917 216 N CB 1.391 38.604 38.487 -2.124 0.000 1.117 216 N HN 0.682 nan 8.380 nan 0.000 0.442 217 S N -0.113 115.175 115.700 -0.687 0.000 2.542 217 S HA 0.560 5.029 4.470 -0.001 0.000 0.276 217 S C -1.152 173.386 174.600 -0.104 0.000 1.148 217 S CA -0.966 56.905 58.200 -0.548 0.000 0.886 217 S CB 0.487 62.949 63.200 -1.231 0.000 1.109 217 S HN 0.354 nan 8.310 nan 0.000 0.458 218 I N 2.406 122.973 120.570 -0.006 0.000 2.378 218 I HA 0.476 4.645 4.170 -0.001 0.000 0.291 218 I C -0.131 175.995 176.117 0.015 0.000 0.992 218 I CA -0.515 60.834 61.300 0.081 0.000 1.154 218 I CB 2.114 40.239 38.000 0.208 0.000 1.315 218 I HN 0.621 nan 8.210 nan 0.000 0.448 219 S N 4.942 120.663 115.700 0.035 0.000 2.449 219 S HA 0.516 4.985 4.470 -0.001 0.000 0.310 219 S C -0.307 174.342 174.600 0.082 0.000 1.096 219 S CA -0.592 57.644 58.200 0.061 0.000 1.095 219 S CB 1.739 64.969 63.200 0.049 0.000 1.007 219 S HN 0.285 nan 8.310 nan 0.000 0.474 220 V N 5.684 125.653 119.914 0.092 0.000 2.394 220 V HA 0.564 4.683 4.120 -0.001 0.000 0.282 220 V C 0.125 176.258 176.094 0.065 0.000 1.031 220 V CA -0.591 61.759 62.300 0.082 0.000 0.881 220 V CB 0.656 32.529 31.823 0.083 0.000 0.982 220 V HN 0.828 nan 8.190 nan 0.000 0.451 221 I N 1.929 122.528 120.570 0.048 0.000 3.002 221 I HA 0.719 4.889 4.170 -0.001 0.000 0.310 221 I C -0.111 176.019 176.117 0.022 0.000 1.087 221 I CA -1.297 60.025 61.300 0.036 0.000 1.017 221 I CB 2.075 40.095 38.000 0.032 0.000 1.226 221 I HN 0.413 nan 8.210 nan 0.000 0.443 222 R N 1.849 122.360 120.500 0.018 0.000 2.594 222 R HA 0.177 4.517 4.340 -0.001 0.000 0.272 222 R C -0.534 175.767 176.300 0.002 0.000 1.074 222 R CA -0.590 55.515 56.100 0.008 0.000 1.105 222 R CB 0.250 30.555 30.300 0.009 0.000 1.008 222 R HN 0.581 nan 8.270 nan 0.000 0.472 223 D N 1.638 122.034 120.400 -0.006 0.000 2.400 223 D HA 0.040 4.679 4.640 -0.001 0.000 0.238 223 D C -0.083 176.214 176.300 -0.005 0.000 1.157 223 D CA 0.374 54.368 54.000 -0.010 0.000 0.889 223 D CB 0.705 41.494 40.800 -0.017 0.000 1.199 223 D HN 0.461 nan 8.370 nan 0.000 0.436 224 R N 1.275 121.772 120.500 -0.005 0.000 2.692 224 R HA 0.320 4.659 4.340 -0.001 0.000 0.269 224 R C -2.446 173.852 176.300 -0.004 0.000 1.030 224 R CA -1.244 54.855 56.100 -0.003 0.000 0.882 224 R CB 0.112 30.412 30.300 0.000 0.000 1.250 224 R HN 0.094 nan 8.270 nan 0.000 0.465 225 P HA -0.167 nan 4.420 nan 0.000 0.215 225 P C 0.350 177.648 177.300 -0.003 0.000 1.157 225 P CA 1.488 64.585 63.100 -0.004 0.000 0.874 225 P CB 0.000 31.698 31.700 -0.003 0.000 0.790 226 N N 0.079 118.778 118.700 -0.002 0.000 2.575 226 N HA 0.005 4.744 4.740 -0.001 0.000 0.275 226 N C 1.079 176.588 175.510 -0.001 0.000 1.202 226 N CA -0.200 52.850 53.050 -0.001 0.000 0.945 226 N CB -0.658 37.828 38.487 -0.001 0.000 1.247 226 N HN 0.017 nan 8.380 nan 0.000 0.510 227 L N 0.669 121.892 121.223 -0.002 0.000 2.013 227 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 227 L C 1.440 178.311 176.870 0.001 0.000 1.073 227 L CA 1.994 56.833 54.840 -0.001 0.000 0.753 227 L CB -0.565 41.492 42.059 -0.004 0.000 0.890 227 L HN 0.110 nan 8.230 nan 0.000 0.432 228 D N -0.585 119.815 120.400 0.001 0.000 2.123 228 D HA -0.255 4.384 4.640 -0.001 0.000 0.196 228 D C 2.040 178.340 176.300 0.001 0.000 0.992 228 D CA 1.606 55.607 54.000 0.002 0.000 0.833 228 D CB 0.037 40.839 40.800 0.003 0.000 0.954 228 D HN 0.648 nan 8.370 nan 0.000 0.455 229 E N 0.492 120.691 120.200 -0.000 0.000 2.047 229 E HA -0.129 4.221 4.350 -0.001 0.000 0.191 229 E C 2.146 178.744 176.600 -0.002 0.000 0.987 229 E CA 0.751 57.150 56.400 -0.002 0.000 0.799 229 E CB 0.144 29.843 29.700 -0.001 0.000 0.752 229 E HN -0.019 nan 8.360 nan 0.000 0.449 230 V N 0.676 120.589 119.914 -0.001 0.000 2.343 230 V HA -0.228 3.892 4.120 -0.001 0.000 0.247 230 V C 2.448 178.542 176.094 -0.000 0.000 1.051 230 V CA 1.346 63.646 62.300 0.000 0.000 1.036 230 V CB -0.191 31.634 31.823 0.003 0.000 0.654 230 V HN 0.222 nan 8.190 nan 0.000 0.451 231 V N 0.242 120.156 119.914 0.000 0.000 2.255 231 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 231 V C 2.716 178.805 176.094 -0.009 0.000 1.051 231 V CA 2.276 64.575 62.300 -0.001 0.000 1.018 231 V CB -1.064 30.760 31.823 0.003 0.000 0.641 231 V HN 0.574 nan 8.190 nan 0.000 0.445 232 A N -1.132 121.683 122.820 -0.008 0.000 1.908 232 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 232 A C 2.540 180.115 177.584 -0.015 0.000 1.181 232 A CA 2.350 54.379 52.037 -0.013 0.000 0.627 232 A CB -0.916 18.079 19.000 -0.009 0.000 0.818 232 A HN 0.476 nan 8.150 nan 0.000 0.445 233 S N -0.495 115.199 115.700 -0.011 0.000 2.359 233 S HA -0.141 4.329 4.470 -0.001 0.000 0.224 233 S C 1.917 176.509 174.600 -0.014 0.000 1.035 233 S CA 1.643 59.836 58.200 -0.011 0.000 1.018 233 S CB -0.486 62.710 63.200 -0.007 0.000 0.876 233 S HN 0.496 nan 8.310 nan 0.000 0.448 234 L N 0.685 121.901 121.223 -0.012 0.000 2.093 234 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 234 L C 2.638 179.494 176.870 -0.023 0.000 1.085 234 L CA 1.276 56.109 54.840 -0.011 0.000 0.755 234 L CB -0.455 41.602 42.059 -0.003 0.000 0.904 234 L HN 0.275 nan 8.230 nan 0.000 0.435 235 K N -0.414 119.967 120.400 -0.030 0.000 2.097 235 K HA -0.172 4.147 4.320 -0.001 0.000 0.206 235 K C 2.106 178.679 176.600 -0.044 0.000 1.049 235 K CA 0.889 57.148 56.287 -0.046 0.000 0.933 235 K CB -0.012 32.460 32.500 -0.047 0.000 0.717 235 K HN 0.189 nan 8.250 nan 0.000 0.442 236 E N 1.140 121.320 120.200 -0.034 0.000 2.051 236 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 236 E C 2.041 178.619 176.600 -0.037 0.000 0.991 236 E CA 0.996 57.376 56.400 -0.033 0.000 0.799 236 E CB -0.095 29.591 29.700 -0.024 0.000 0.748 236 E HN 0.272 nan 8.360 nan 0.000 0.449 237 L N -1.133 120.071 121.223 -0.031 0.000 2.131 237 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 237 L C 1.811 178.657 176.870 -0.040 0.000 1.092 237 L CA 1.347 56.169 54.840 -0.030 0.000 0.759 237 L CB -0.120 41.929 42.059 -0.017 0.000 0.903 237 L HN 0.368 nan 8.230 nan 0.000 0.435 238 G N -1.923 106.852 108.800 -0.043 0.000 2.902 238 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.215 238 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.215 238 G C 0.307 175.168 174.900 -0.064 0.000 0.976 238 G CA -0.228 44.839 45.100 -0.056 0.000 0.794 238 G HN 0.368 nan 8.290 nan 0.000 0.557 239 A N 1.093 123.882 122.820 -0.052 0.000 2.545 239 A HA 0.524 4.844 4.320 -0.001 0.000 0.253 239 A C 1.576 179.086 177.584 -0.124 0.000 1.074 239 A CA 1.637 53.624 52.037 -0.084 0.000 0.760 239 A CB 0.144 19.116 19.000 -0.047 0.000 1.005 239 A HN 0.553 nan 8.150 nan 0.000 0.506 240 T N 1.910 116.355 114.554 -0.182 0.000 2.770 240 T HA -0.014 4.335 4.350 -0.001 0.000 0.263 240 T C 0.767 175.355 174.700 -0.188 0.000 1.039 240 T CA 1.268 63.244 62.100 -0.207 0.000 1.142 240 T CB -0.034 68.624 68.868 -0.350 0.000 0.868 240 T HN 0.727 nan 8.240 nan 0.000 0.435 241 Q N 0.461 120.171 119.800 -0.151 0.000 2.372 241 Q HA 0.599 4.939 4.340 -0.001 0.000 0.273 241 Q C -1.383 174.569 176.000 -0.081 0.000 1.078 241 Q CA -0.476 55.177 55.803 -0.250 0.000 0.806 241 Q CB 2.953 31.313 28.738 -0.631 0.000 1.332 241 Q HN 0.088 nan 8.270 nan 0.000 0.435 242 V N 3.476 123.364 119.914 -0.044 0.000 2.487 242 V HA 0.645 4.764 4.120 -0.001 0.000 0.298 242 V C -0.029 176.127 176.094 0.104 0.000 1.028 242 V CA -0.740 61.582 62.300 0.035 0.000 0.860 242 V CB 1.657 33.489 31.823 0.014 0.000 0.991 242 V HN 0.732 nan 8.190 nan 0.000 0.427 243 I N 1.243 121.888 120.570 0.125 0.000 2.934 243 I HA 0.881 5.051 4.170 -0.001 0.000 0.306 243 I C 0.235 176.379 176.117 0.046 0.000 1.110 243 I CA -0.585 60.786 61.300 0.119 0.000 1.019 243 I CB 2.627 40.765 38.000 0.231 0.000 1.227 243 I HN 0.629 nan 8.210 nan 0.000 0.434 244 T N -0.896 113.649 114.554 -0.016 0.000 2.824 244 T HA 0.336 4.685 4.350 -0.001 0.000 0.277 244 T C 0.745 175.434 174.700 -0.019 0.000 0.975 244 T CA -0.396 61.690 62.100 -0.024 0.000 0.966 244 T CB 1.386 70.221 68.868 -0.054 0.000 1.054 244 T HN 0.693 nan 8.240 nan 0.000 0.533 245 E N 0.499 120.692 120.200 -0.012 0.000 2.150 245 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 245 E C 1.726 178.311 176.600 -0.025 0.000 0.985 245 E CA 1.019 57.415 56.400 -0.006 0.000 0.814 245 E CB -0.236 29.464 29.700 0.000 0.000 0.752 245 E HN 0.641 nan 8.360 nan 0.000 0.466 246 D N 0.883 121.255 120.400 -0.046 0.000 2.144 246 D HA -0.140 4.499 4.640 -0.001 0.000 0.199 246 D C 1.949 178.188 176.300 -0.102 0.000 0.984 246 D CA 0.897 54.858 54.000 -0.065 0.000 0.834 246 D CB -0.112 40.645 40.800 -0.073 0.000 0.955 246 D HN 0.314 nan 8.370 nan 0.000 0.465 247 Q N 0.237 119.939 119.800 -0.164 0.000 2.167 247 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 247 Q C 1.829 177.802 176.000 -0.046 0.000 0.970 247 Q CA 0.734 56.369 55.803 -0.280 0.000 0.855 247 Q CB -0.102 28.292 28.738 -0.574 0.000 0.911 247 Q HN 0.134 nan 8.270 nan 0.000 0.438 248 N N 1.120 119.817 118.700 -0.005 0.000 2.244 248 N HA -0.140 4.600 4.740 -0.001 0.000 0.183 248 N C 0.768 176.294 175.510 0.026 0.000 1.016 248 N CA 1.332 54.407 53.050 0.043 0.000 0.866 248 N CB -0.017 38.493 38.487 0.038 0.000 0.980 248 N HN 0.258 nan 8.380 nan 0.000 0.430 249 N N -1.288 117.414 118.700 0.004 0.000 2.373 249 N HA 0.014 4.754 4.740 -0.001 0.000 0.181 249 N C -0.412 175.101 175.510 0.004 0.000 1.082 249 N CA -0.162 52.887 53.050 -0.001 0.000 0.885 249 N CB 0.224 38.705 38.487 -0.010 0.000 0.977 249 N HN -0.005 nan 8.380 nan 0.000 0.462 250 S N 1.118 116.828 115.700 0.016 0.000 2.465 250 S HA 0.115 4.585 4.470 -0.001 0.000 0.280 250 S C 1.294 175.925 174.600 0.052 0.000 1.232 250 S CA -0.511 57.709 58.200 0.032 0.000 1.066 250 S CB 0.440 63.664 63.200 0.041 0.000 0.929 250 S HN 0.175 nan 8.310 nan 0.000 0.494 251 R N 3.739 124.252 120.500 0.022 0.000 2.092 251 R HA -0.067 4.272 4.340 -0.001 0.000 0.231 251 R C 1.422 177.726 176.300 0.006 0.000 1.119 251 R CA 1.551 57.654 56.100 0.005 0.000 0.970 251 R CB -0.163 30.134 30.300 -0.005 0.000 0.864 251 R HN 0.730 nan 8.270 nan 0.000 0.440 252 E N -0.437 119.780 120.200 0.028 0.000 2.502 252 E HA -0.080 4.269 4.350 -0.001 0.000 0.194 252 E C 0.876 177.504 176.600 0.047 0.000 1.062 252 E CA 0.345 56.759 56.400 0.022 0.000 0.867 252 E CB 0.113 29.829 29.700 0.028 0.000 0.888 252 E HN 0.214 nan 8.360 nan 0.000 0.510 253 F N 0.164 120.056 119.950 -0.097 0.000 2.717 253 F HA 0.294 4.820 4.527 -0.001 0.000 0.297 253 F C 2.007 177.693 175.800 -0.190 0.000 1.113 253 F CA 0.394 58.314 58.000 -0.133 0.000 1.319 253 F CB 0.124 39.060 39.000 -0.106 0.000 1.097 253 F HN -0.051 nan 8.300 nan 0.000 0.595 254 G N 1.905 110.630 108.800 -0.125 0.000 2.574 254 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.220 254 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.220 254 G C -0.624 174.061 174.900 -0.359 0.000 1.173 254 G CA 1.250 46.221 45.100 -0.215 0.000 0.772 254 G HN 0.283 nan 8.290 nan 0.000 0.585 255 P HA -0.033 nan 4.420 nan 0.000 0.216 255 P C 2.055 179.063 177.300 -0.487 0.000 1.150 255 P CA 1.693 64.593 63.100 -0.332 0.000 0.837 255 P CB -0.245 31.309 31.700 -0.244 0.000 0.786 256 T N -0.366 113.769 114.554 -0.698 0.000 2.699 256 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 256 T C 1.711 175.623 174.700 -1.313 0.000 1.036 256 T CA 1.226 62.745 62.100 -0.969 0.000 1.147 256 T CB -0.917 67.148 68.868 -1.339 0.000 0.862 256 T HN 0.102 nan 8.240 nan 0.000 0.446 257 I N 0.273 120.093 120.570 -1.251 0.000 2.394 257 I HA -0.133 4.036 4.170 -0.001 0.000 0.251 257 I C 2.568 178.329 176.117 -0.593 0.000 1.136 257 I CA 1.192 61.870 61.300 -1.037 0.000 1.425 257 I CB -0.229 37.429 38.000 -0.570 0.000 1.079 257 I HN 0.176 nan 8.210 nan 0.000 0.425 258 K N 0.740 120.859 120.400 -0.468 0.000 2.057 258 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 258 K C 1.980 178.415 176.600 -0.276 0.000 1.050 258 K CA 1.369 57.468 56.287 -0.313 0.000 0.935 258 K CB -0.051 32.307 32.500 -0.236 0.000 0.715 258 K HN 0.324 nan 8.250 nan 0.000 0.439 259 E N -0.283 119.730 120.200 -0.311 0.000 2.097 259 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 259 E C 1.816 178.377 176.600 -0.064 0.000 1.000 259 E CA 1.232 57.514 56.400 -0.196 0.000 0.804 259 E CB -0.109 29.448 29.700 -0.237 0.000 0.740 259 E HN 0.392 nan 8.360 nan 0.000 0.454 260 W N 0.658 121.816 121.300 -0.237 0.000 2.338 260 W HA -0.139 4.521 4.660 -0.001 0.000 0.304 260 W C 2.067 178.411 176.519 -0.293 0.000 1.212 260 W CA 0.690 57.895 57.345 -0.234 0.000 1.264 260 W CB -0.896 28.337 29.460 -0.378 0.000 1.142 260 W HN 0.128 nan 8.180 nan 0.000 0.512 261 I N -0.197 120.181 120.570 -0.319 0.000 2.206 261 I HA -0.260 3.909 4.170 -0.001 0.000 0.239 261 I C 2.476 178.554 176.117 -0.064 0.000 1.078 261 I CA 1.422 62.440 61.300 -0.470 0.000 1.367 261 I CB -0.716 36.933 38.000 -0.586 0.000 1.078 261 I HN -0.226 nan 8.210 nan 0.000 0.413 262 K N 1.004 121.359 120.400 -0.075 0.000 2.044 262 K HA -0.240 4.080 4.320 -0.001 0.000 0.210 262 K C 2.133 178.760 176.600 0.044 0.000 1.049 262 K CA 1.692 57.970 56.287 -0.014 0.000 0.927 262 K CB -0.239 32.232 32.500 -0.047 0.000 0.713 262 K HN 0.173 nan 8.250 nan 0.000 0.443 263 Q N 0.026 119.864 119.800 0.063 0.000 2.291 263 Q HA -0.076 4.263 4.340 -0.001 0.000 0.206 263 Q C 1.985 178.070 176.000 0.142 0.000 0.976 263 Q CA 1.558 57.419 55.803 0.096 0.000 0.875 263 Q CB -0.201 28.604 28.738 0.112 0.000 0.927 263 Q HN 0.588 nan 8.270 nan 0.000 0.450 264 S N -1.560 114.269 115.700 0.214 0.000 2.527 264 S HA 0.160 4.630 4.470 -0.001 0.000 0.222 264 S C 1.521 176.235 174.600 0.191 0.000 0.985 264 S CA 0.739 59.100 58.200 0.269 0.000 0.921 264 S CB 0.268 63.800 63.200 0.554 0.000 0.772 264 S HN 0.444 nan 8.310 nan 0.000 0.529 265 G N 0.100 108.992 108.800 0.153 0.000 2.176 265 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.253 265 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.253 265 G C 0.380 175.357 174.900 0.128 0.000 0.979 265 G CA 0.003 45.171 45.100 0.113 0.000 0.641 265 G HN 1.131 nan 8.290 nan 0.000 0.530 266 G N -0.979 107.938 108.800 0.195 0.000 2.887 266 G HA2 0.712 4.671 3.960 -0.001 0.000 0.277 266 G HA3 0.712 4.671 3.960 -0.001 0.000 0.277 266 G C -0.720 174.303 174.900 0.204 0.000 1.346 266 G CA -0.379 44.851 45.100 0.218 0.000 1.058 266 G HN 0.370 nan 8.290 nan 0.000 0.535 267 E N -1.039 119.290 120.200 0.215 0.000 2.288 267 E HA 0.516 4.866 4.350 -0.001 0.000 0.268 267 E C -0.799 175.920 176.600 0.199 0.000 0.885 267 E CA -1.036 55.453 56.400 0.149 0.000 0.767 267 E CB 2.448 32.203 29.700 0.092 0.000 1.220 267 E HN 0.544 nan 8.360 nan 0.000 0.427 268 A N 2.500 125.385 122.820 0.108 0.000 2.527 268 A HA 0.143 4.463 4.320 -0.001 0.000 0.313 268 A C 0.464 178.123 177.584 0.125 0.000 1.410 268 A CA -0.084 52.038 52.037 0.142 0.000 1.060 268 A CB -0.154 18.871 19.000 0.042 0.000 1.137 268 A HN 0.539 nan 8.150 nan 0.000 0.542 269 K N 1.066 121.548 120.400 0.135 0.000 2.354 269 K HA 0.215 4.534 4.320 -0.001 0.000 0.194 269 K C -0.437 176.214 176.600 0.086 0.000 1.045 269 K CA 0.197 56.538 56.287 0.090 0.000 1.026 269 K CB 0.313 32.844 32.500 0.052 0.000 0.866 269 K HN 0.524 nan 8.250 nan 0.000 0.530 270 L N 0.369 121.667 121.223 0.126 0.000 2.436 270 L HA 0.519 4.858 4.340 -0.001 0.000 0.268 270 L C -1.851 175.133 176.870 0.190 0.000 0.974 270 L CA -0.686 54.224 54.840 0.116 0.000 0.826 270 L CB 1.909 44.005 42.059 0.061 0.000 1.291 270 L HN -0.025 nan 8.230 nan 0.000 0.406 271 A N 5.695 128.615 122.820 0.167 0.000 2.342 271 A HA 0.838 5.158 4.320 -0.001 0.000 0.323 271 A C -1.423 176.269 177.584 0.179 0.000 1.125 271 A CA -0.544 51.615 52.037 0.203 0.000 0.785 271 A CB 0.962 20.091 19.000 0.215 0.000 1.221 271 A HN 0.687 nan 8.150 nan 0.000 0.463 272 L N 2.397 123.756 121.223 0.227 0.000 2.305 272 L HA 0.472 4.812 4.340 -0.001 0.000 0.284 272 L C -0.370 176.657 176.870 0.262 0.000 1.013 272 L CA -0.685 54.305 54.840 0.249 0.000 0.819 272 L CB 1.620 43.840 42.059 0.267 0.000 1.227 272 L HN 0.806 nan 8.230 nan 0.000 0.417 273 N N 2.284 121.116 118.700 0.220 0.000 2.399 273 N HA 0.422 5.162 4.740 -0.001 0.000 0.284 273 N C -0.135 175.283 175.510 -0.153 0.000 1.025 273 N CA -0.713 52.383 53.050 0.077 0.000 0.885 273 N CB 1.589 40.123 38.487 0.078 0.000 1.339 273 N HN 0.676 nan 8.380 nan 0.000 0.487 274 C N 1.462 120.616 119.300 -0.243 0.000 3.365 274 C HA 0.529 4.989 4.460 -0.001 0.000 0.266 274 C C 0.687 175.577 174.990 -0.167 0.000 1.631 274 C CA -0.388 58.377 59.018 -0.422 0.000 1.789 274 C CB -1.318 26.022 27.740 -0.667 0.000 3.088 274 C HN 0.458 nan 8.230 nan 0.000 0.547 275 V N 1.004 120.871 119.914 -0.079 0.000 3.058 275 V HA 0.661 4.780 4.120 -0.001 0.000 0.233 275 V C 1.765 177.852 176.094 -0.012 0.000 1.255 275 V CA 1.539 63.822 62.300 -0.029 0.000 1.267 275 V CB -0.361 31.461 31.823 -0.002 0.000 1.049 275 V HN 1.107 nan 8.190 nan 0.000 0.486 276 G N -0.191 108.607 108.800 -0.003 0.000 2.632 276 G HA2 0.289 4.249 3.960 -0.001 0.000 0.224 276 G HA3 0.289 4.249 3.960 -0.001 0.000 0.224 276 G C 0.669 175.577 174.900 0.014 0.000 1.341 276 G CA -0.305 44.801 45.100 0.010 0.000 0.880 276 G HN 1.755 nan 8.290 nan 0.000 0.566 277 G N -0.651 108.159 108.800 0.017 0.000 2.614 277 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.303 277 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.303 277 G C 1.141 176.045 174.900 0.007 0.000 1.270 277 G CA 1.490 46.598 45.100 0.014 0.000 0.988 277 G HN 1.510 nan 8.290 nan 0.000 0.551 278 K N 0.107 120.510 120.400 0.004 0.000 2.211 278 K HA 0.028 4.348 4.320 -0.001 0.000 0.203 278 K C 2.959 179.557 176.600 -0.003 0.000 1.050 278 K CA 1.385 57.670 56.287 -0.003 0.000 0.945 278 K CB -0.245 32.254 32.500 -0.002 0.000 0.732 278 K HN 0.346 nan 8.250 nan 0.000 0.451 279 S N 0.923 116.627 115.700 0.005 0.000 2.355 279 S HA -0.131 4.339 4.470 -0.001 0.000 0.222 279 S C 2.068 176.677 174.600 0.015 0.000 1.031 279 S CA 1.762 59.969 58.200 0.013 0.000 0.993 279 S CB -0.184 63.027 63.200 0.019 0.000 0.859 279 S HN 0.420 nan 8.310 nan 0.000 0.453 280 S N 0.318 116.026 115.700 0.014 0.000 2.383 280 S HA -0.112 4.357 4.470 -0.001 0.000 0.229 280 S C 1.947 176.536 174.600 -0.017 0.000 1.030 280 S CA 1.782 59.995 58.200 0.021 0.000 1.002 280 S CB -1.441 61.779 63.200 0.033 0.000 0.829 280 S HN 0.553 nan 8.310 nan 0.000 0.467 281 T N 2.088 116.620 114.554 -0.037 0.000 2.701 281 T HA 0.059 4.409 4.350 -0.001 0.000 0.263 281 T C 2.108 176.754 174.700 -0.091 0.000 1.040 281 T CA 1.449 63.498 62.100 -0.085 0.000 1.147 281 T CB -1.278 67.554 68.868 -0.061 0.000 0.865 281 T HN 0.625 nan 8.240 nan 0.000 0.426 282 G N 2.323 111.096 108.800 -0.045 0.000 2.529 282 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.219 282 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.219 282 G C 1.576 176.462 174.900 -0.023 0.000 1.177 282 G CA 1.401 46.485 45.100 -0.028 0.000 0.773 282 G HN 0.695 nan 8.290 nan 0.000 0.573 283 I N -1.449 119.120 120.570 -0.001 0.000 2.500 283 I HA 0.271 4.441 4.170 -0.001 0.000 0.252 283 I C 2.783 178.900 176.117 0.000 0.000 1.142 283 I CA 1.251 62.568 61.300 0.029 0.000 1.451 283 I CB -0.340 37.707 38.000 0.079 0.000 1.093 283 I HN 0.150 nan 8.210 nan 0.000 0.430 284 A N 1.936 124.710 122.820 -0.076 0.000 1.902 284 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 284 A C 2.476 179.894 177.584 -0.277 0.000 1.181 284 A CA 1.469 53.361 52.037 -0.242 0.000 0.623 284 A CB -0.720 17.891 19.000 -0.649 0.000 0.818 284 A HN 0.453 nan 8.150 nan 0.000 0.443 285 R N -0.433 119.933 120.500 -0.223 0.000 2.241 285 R HA -0.068 4.272 4.340 -0.001 0.000 0.224 285 R C 1.330 177.569 176.300 -0.102 0.000 1.101 285 R CA 1.330 57.328 56.100 -0.169 0.000 0.995 285 R CB -0.153 30.072 30.300 -0.124 0.000 0.870 285 R HN 0.493 nan 8.270 nan 0.000 0.463 286 K N 0.088 120.448 120.400 -0.067 0.000 2.444 286 K HA 0.145 4.465 4.320 -0.001 0.000 0.193 286 K C 0.292 176.868 176.600 -0.039 0.000 1.024 286 K CA 0.036 56.290 56.287 -0.056 0.000 1.077 286 K CB 0.341 32.820 32.500 -0.035 0.000 0.833 286 K HN 0.062 nan 8.250 nan 0.000 0.517 287 L N 1.506 122.727 121.223 -0.004 0.000 2.418 287 L HA 0.098 4.437 4.340 -0.001 0.000 0.265 287 L C 0.303 177.187 176.870 0.024 0.000 1.143 287 L CA -0.560 54.309 54.840 0.047 0.000 0.809 287 L CB 0.536 42.678 42.059 0.137 0.000 1.124 287 L HN 0.076 nan 8.230 nan 0.000 0.456 288 N N 0.700 119.421 118.700 0.035 0.000 2.317 288 N HA 0.085 4.824 4.740 -0.001 0.000 0.245 288 N C -0.251 175.295 175.510 0.060 0.000 1.294 288 N CA -0.365 52.703 53.050 0.030 0.000 0.924 288 N CB 0.222 38.726 38.487 0.028 0.000 1.186 288 N HN 0.462 nan 8.380 nan 0.000 0.495 289 N N 1.589 120.321 118.700 0.054 0.000 2.344 289 N HA -0.002 4.738 4.740 -0.001 0.000 0.236 289 N C -0.098 175.457 175.510 0.075 0.000 1.279 289 N CA 0.401 53.495 53.050 0.073 0.000 0.882 289 N CB -0.097 38.428 38.487 0.064 0.000 1.110 289 N HN 0.444 nan 8.380 nan 0.000 0.436 290 N N -2.095 116.655 118.700 0.083 0.000 2.782 290 N HA -0.124 4.615 4.740 -0.001 0.000 0.251 290 N C 0.185 175.723 175.510 0.046 0.000 1.101 290 N CA 1.125 54.210 53.050 0.058 0.000 0.764 290 N CB -1.652 36.862 38.487 0.044 0.000 1.122 290 N HN 0.706 nan 8.380 nan 0.000 0.561 291 G N 0.122 108.975 108.800 0.087 0.000 2.527 291 G HA2 0.445 4.404 3.960 -0.001 0.000 0.248 291 G HA3 0.445 4.404 3.960 -0.001 0.000 0.248 291 G C -0.109 174.740 174.900 -0.084 0.000 1.231 291 G CA -0.259 44.893 45.100 0.088 0.000 0.838 291 G HN 0.220 nan 8.290 nan 0.000 0.570 292 L N 1.841 123.016 121.223 -0.079 0.000 2.381 292 L HA 0.673 5.013 4.340 -0.001 0.000 0.274 292 L C -0.258 176.549 176.870 -0.106 0.000 0.988 292 L CA -0.875 53.847 54.840 -0.197 0.000 0.824 292 L CB 2.005 44.007 42.059 -0.096 0.000 1.263 292 L HN 0.621 nan 8.230 nan 0.000 0.410 293 M N 5.844 125.332 119.600 -0.187 0.000 2.268 293 M HA 0.546 5.026 4.480 -0.001 0.000 0.344 293 M C -1.864 174.429 176.300 -0.011 0.000 1.106 293 M CA -0.450 54.865 55.300 0.024 0.000 1.010 293 M CB 1.103 33.842 32.600 0.232 0.000 1.649 293 M HN 0.617 nan 8.290 nan 0.000 0.443 294 L N 4.480 125.712 121.223 0.015 0.000 2.296 294 L HA 0.473 4.812 4.340 -0.001 0.000 0.286 294 L C -0.424 176.524 176.870 0.131 0.000 1.023 294 L CA -0.575 54.272 54.840 0.013 0.000 0.812 294 L CB 2.008 43.998 42.059 -0.115 0.000 1.223 294 L HN 0.708 nan 8.230 nan 0.000 0.421 295 T N 2.340 116.977 114.554 0.139 0.000 2.770 295 T HA 0.251 4.601 4.350 -0.001 0.000 0.297 295 T C 0.151 174.972 174.700 0.201 0.000 0.997 295 T CA -0.121 62.054 62.100 0.126 0.000 0.949 295 T CB 0.331 69.238 68.868 0.066 0.000 0.941 295 T HN 0.536 nan 8.240 nan 0.000 0.457 296 Y N 1.256 121.633 120.300 0.129 0.000 2.500 296 Y HA 0.702 5.251 4.550 -0.001 0.000 0.246 296 Y C 0.443 176.431 175.900 0.147 0.000 1.146 296 Y CA -0.759 57.468 58.100 0.211 0.000 1.230 296 Y CB 0.463 39.088 38.460 0.275 0.000 1.214 296 Y HN 0.669 nan 8.280 nan 0.000 0.526 297 G N -0.737 107.900 108.800 -0.273 0.000 2.576 297 G HA2 0.532 4.491 3.960 -0.001 0.000 0.290 297 G HA3 0.532 4.491 3.960 -0.001 0.000 0.290 297 G C -1.314 173.471 174.900 -0.191 0.000 1.442 297 G CA -0.484 44.450 45.100 -0.277 0.000 0.792 297 G HN 0.652 nan 8.290 nan 0.000 0.491 298 G N -0.766 107.966 108.800 -0.113 0.000 2.752 298 G HA2 0.514 4.474 3.960 -0.001 0.000 0.298 298 G HA3 0.514 4.474 3.960 -0.001 0.000 0.298 298 G C -0.711 174.176 174.900 -0.023 0.000 1.434 298 G CA -0.611 44.451 45.100 -0.064 0.000 1.004 298 G HN 0.696 nan 8.290 nan 0.000 0.560 299 M N 3.059 122.657 119.600 -0.003 0.000 3.396 299 M HA 0.417 4.896 4.480 -0.001 0.000 0.255 299 M C 0.788 177.127 176.300 0.064 0.000 1.398 299 M CA -0.032 55.282 55.300 0.024 0.000 1.554 299 M CB -0.217 32.393 32.600 0.017 0.000 1.070 299 M HN 1.008 nan 8.290 nan 0.000 0.587 300 S N 3.015 118.773 115.700 0.096 0.000 4.031 300 S HA -0.229 4.241 4.470 -0.001 0.000 0.685 300 S C 0.125 174.933 174.600 0.347 0.000 0.953 300 S CA 0.666 58.999 58.200 0.223 0.000 1.240 300 S CB -0.672 62.631 63.200 0.173 0.000 1.832 300 S HN 0.781 nan 8.310 nan 0.000 0.446 301 F N 0.583 120.521 119.950 -0.019 0.000 3.097 301 F HA -0.163 4.363 4.527 -0.001 0.000 0.278 301 F C 0.744 176.536 175.800 -0.013 0.000 0.917 301 F CA 1.719 59.709 58.000 -0.016 0.000 0.962 301 F CB -1.584 37.408 39.000 -0.012 0.000 0.964 301 F HN 0.842 nan 8.300 nan 0.000 0.668 302 Q N 0.885 120.756 119.800 0.117 0.000 2.891 302 Q HA 0.417 4.757 4.340 -0.001 0.000 0.242 302 Q C -2.508 173.508 176.000 0.028 0.000 0.959 302 Q CA -1.599 54.244 55.803 0.067 0.000 0.707 302 Q CB 1.589 30.364 28.738 0.061 0.000 1.283 302 Q HN 0.052 nan 8.270 nan 0.000 0.480 303 P HA 0.190 nan 4.420 nan 0.000 0.278 303 P C -0.597 176.714 177.300 0.018 0.000 1.266 303 P CA -0.503 62.599 63.100 0.004 0.000 0.807 303 P CB 1.066 32.764 31.700 -0.004 0.000 1.094 304 V N 1.201 121.130 119.914 0.025 0.000 2.381 304 V HA 0.075 4.195 4.120 -0.001 0.000 0.257 304 V C 0.630 176.762 176.094 0.064 0.000 1.057 304 V CA 0.554 62.884 62.300 0.050 0.000 1.013 304 V CB -0.789 31.077 31.823 0.072 0.000 1.069 304 V HN 0.514 nan 8.190 nan 0.000 0.484 305 T N 7.092 121.674 114.554 0.047 0.000 2.832 305 T HA 0.498 4.848 4.350 -0.001 0.000 0.313 305 T C -0.127 174.589 174.700 0.026 0.000 1.035 305 T CA -0.197 61.928 62.100 0.041 0.000 0.950 305 T CB 0.163 69.043 68.868 0.021 0.000 0.984 305 T HN 0.274 nan 8.240 nan 0.000 0.486 306 I N 5.190 125.798 120.570 0.063 0.000 2.404 306 I HA 0.392 4.562 4.170 -0.001 0.000 0.293 306 I C -2.201 173.921 176.117 0.008 0.000 0.992 306 I CA -3.372 57.917 61.300 -0.018 0.000 1.149 306 I CB 1.119 39.113 38.000 -0.010 0.000 1.315 306 I HN 0.294 nan 8.210 nan 0.000 0.446 307 P HA 0.223 nan 4.420 nan 0.000 0.271 307 P C 0.938 178.238 177.300 0.000 0.000 1.216 307 P CA -0.099 62.976 63.100 -0.041 0.000 0.776 307 P CB 0.603 32.255 31.700 -0.080 0.000 0.881 308 T N 0.466 115.052 114.554 0.054 0.000 2.759 308 T HA -0.190 4.159 4.350 -0.001 0.000 0.269 308 T C 1.827 176.507 174.700 -0.033 0.000 1.042 308 T CA 2.059 64.209 62.100 0.084 0.000 1.140 308 T CB -0.607 68.266 68.868 0.009 0.000 0.864 308 T HN 0.648 nan 8.240 nan 0.000 0.455 309 S N 1.894 117.540 115.700 -0.091 0.000 2.400 309 S HA -0.060 4.409 4.470 -0.001 0.000 0.232 309 S C 2.055 176.577 174.600 -0.130 0.000 1.025 309 S CA 0.897 59.004 58.200 -0.155 0.000 0.993 309 S CB -0.809 62.417 63.200 0.043 0.000 0.808 309 S HN 0.508 nan 8.310 nan 0.000 0.478 310 L N -0.926 120.210 121.223 -0.145 0.000 2.141 310 L HA -0.028 4.311 4.340 -0.001 0.000 0.209 310 L C 2.494 179.303 176.870 -0.102 0.000 1.094 310 L CA 1.451 56.165 54.840 -0.211 0.000 0.763 310 L CB -0.710 41.030 42.059 -0.531 0.000 0.908 310 L HN 0.328 nan 8.230 nan 0.000 0.437 311 Y N -0.197 120.113 120.300 0.017 0.000 2.286 311 Y HA -0.112 4.437 4.550 -0.001 0.000 0.293 311 Y C 2.417 178.302 175.900 -0.026 0.000 1.124 311 Y CA 0.844 58.988 58.100 0.072 0.000 1.178 311 Y CB 0.032 38.520 38.460 0.047 0.000 1.010 311 Y HN 0.030 nan 8.280 nan 0.000 0.536 312 I N -1.324 119.227 120.570 -0.033 0.000 2.188 312 I HA -0.225 3.944 4.170 -0.001 0.000 0.237 312 I C 1.652 177.729 176.117 -0.067 0.000 1.073 312 I CA 1.352 62.531 61.300 -0.203 0.000 1.359 312 I CB -0.465 37.172 38.000 -0.604 0.000 1.083 312 I HN 0.097 nan 8.210 nan 0.000 0.412 313 F N 0.927 120.917 119.950 0.066 0.000 2.367 313 F HA -0.019 4.508 4.527 -0.001 0.000 0.298 313 F C 1.862 177.686 175.800 0.040 0.000 1.094 313 F CA 0.349 58.374 58.000 0.041 0.000 1.409 313 F CB 0.005 39.017 39.000 0.020 0.000 1.064 313 F HN -0.024 nan 8.300 nan 0.000 0.528 314 K N -0.158 120.354 120.400 0.186 0.000 2.387 314 K HA 0.082 4.401 4.320 -0.001 0.000 0.203 314 K C -0.083 176.601 176.600 0.141 0.000 1.030 314 K CA -0.099 56.271 56.287 0.138 0.000 1.099 314 K CB -0.234 32.324 32.500 0.097 0.000 0.863 314 K HN 0.009 nan 8.250 nan 0.000 0.529 315 N N 1.392 120.178 118.700 0.144 0.000 2.727 315 N HA -0.237 4.502 4.740 -0.001 0.000 0.249 315 N C -0.798 174.800 175.510 0.147 0.000 1.048 315 N CA 0.099 53.230 53.050 0.134 0.000 0.714 315 N CB -1.707 36.837 38.487 0.096 0.000 0.959 315 N HN 0.274 nan 8.380 nan 0.000 0.544 316 F N 0.425 120.374 119.950 -0.001 0.000 2.471 316 F HA 0.432 4.959 4.527 -0.001 0.000 0.353 316 F C 0.685 176.512 175.800 0.046 0.000 1.113 316 F CA 0.304 58.259 58.000 -0.074 0.000 1.262 316 F CB 0.799 39.615 39.000 -0.307 0.000 1.146 316 F HN 0.073 nan 8.300 nan 0.000 0.578 317 T N 4.429 118.525 114.554 -0.764 0.000 2.861 317 T HA 0.365 4.714 4.350 -0.001 0.000 0.287 317 T C -1.146 173.086 174.700 -0.781 0.000 1.003 317 T CA -0.642 61.184 62.100 -0.457 0.000 0.977 317 T CB 1.428 70.175 68.868 -0.200 0.000 0.996 317 T HN 0.566 nan 8.240 nan 0.000 0.448 318 S N 1.498 117.035 115.700 -0.270 0.000 2.478 318 S HA 0.860 5.330 4.470 -0.001 0.000 0.312 318 S C -0.675 173.925 174.600 0.000 0.000 1.094 318 S CA -0.386 57.761 58.200 -0.088 0.000 1.081 318 S CB 0.629 63.975 63.200 0.243 0.000 1.007 318 S HN 0.987 nan 8.310 nan 0.000 0.475 319 A N 3.146 125.965 122.820 -0.001 0.000 2.567 319 A HA 0.943 5.262 4.320 -0.001 0.000 0.289 319 A C -0.128 177.486 177.584 0.050 0.000 1.177 319 A CA -0.479 51.574 52.037 0.026 0.000 0.694 319 A CB 0.846 19.858 19.000 0.019 0.000 1.292 319 A HN 1.001 nan 8.150 nan 0.000 0.425 320 G N -1.176 107.671 108.800 0.078 0.000 2.454 320 G HA2 0.624 4.583 3.960 -0.001 0.000 0.329 320 G HA3 0.624 4.583 3.960 -0.001 0.000 0.329 320 G C -1.550 173.468 174.900 0.196 0.000 1.177 320 G CA -0.407 44.764 45.100 0.117 0.000 0.951 320 G HN 0.959 nan 8.290 nan 0.000 0.485 321 F N 0.996 121.002 119.950 0.094 0.000 2.539 321 F HA 0.690 5.216 4.527 -0.001 0.000 0.318 321 F C -1.931 174.054 175.800 0.308 0.000 1.135 321 F CA -1.361 56.736 58.000 0.161 0.000 0.915 321 F CB 2.063 41.114 39.000 0.084 0.000 1.176 321 F HN 0.444 nan 8.300 nan 0.000 0.440 322 W N 7.605 128.476 121.300 -0.716 0.000 2.835 322 W HA 0.345 5.005 4.660 -0.001 0.000 0.326 322 W C -0.401 175.708 176.519 -0.683 0.000 1.024 322 W CA -1.240 55.817 57.345 -0.480 0.000 1.267 322 W CB 1.218 30.562 29.460 -0.193 0.000 1.267 322 W HN 0.443 nan 8.180 nan 0.000 0.412 323 V N 4.689 124.356 119.914 -0.411 0.000 2.343 323 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 323 V C 1.839 177.715 176.094 -0.363 0.000 1.051 323 V CA 3.277 65.393 62.300 -0.306 0.000 1.036 323 V CB -0.317 31.582 31.823 0.126 0.000 0.654 323 V HN 0.678 nan 8.190 nan 0.000 0.451 324 T N 0.038 114.256 114.554 -0.561 0.000 2.597 324 T HA -0.290 4.059 4.350 -0.001 0.000 0.267 324 T C 1.796 176.063 174.700 -0.723 0.000 1.053 324 T CA 2.303 63.983 62.100 -0.699 0.000 1.165 324 T CB -0.325 67.896 68.868 -1.079 0.000 0.863 324 T HN 0.637 nan 8.240 nan 0.000 0.427 325 E N 0.601 120.190 120.200 -1.018 0.000 2.107 325 E HA -0.025 4.324 4.350 -0.001 0.000 0.191 325 E C 1.981 178.403 176.600 -0.297 0.000 0.982 325 E CA 0.495 56.538 56.400 -0.596 0.000 0.809 325 E CB -0.485 28.961 29.700 -0.423 0.000 0.756 325 E HN 0.359 nan 8.360 nan 0.000 0.459 326 L N -0.079 120.977 121.223 -0.277 0.000 2.046 326 L HA -0.014 4.326 4.340 -0.001 0.000 0.208 326 L C 1.708 178.495 176.870 -0.139 0.000 1.077 326 L CA 1.658 56.406 54.840 -0.153 0.000 0.747 326 L CB -0.081 41.897 42.059 -0.136 0.000 0.896 326 L HN 0.250 nan 8.230 nan 0.000 0.432 327 L N -1.116 120.006 121.223 -0.167 0.000 2.640 327 L HA 0.061 4.400 4.340 -0.001 0.000 0.230 327 L C 2.181 178.977 176.870 -0.123 0.000 1.123 327 L CA 0.005 54.764 54.840 -0.134 0.000 0.900 327 L CB -0.340 41.645 42.059 -0.124 0.000 1.146 327 L HN 0.249 nan 8.230 nan 0.000 0.484 328 K N 1.064 121.383 120.400 -0.136 0.000 2.044 328 K HA -0.164 4.155 4.320 -0.001 0.000 0.210 328 K C 0.909 177.494 176.600 -0.025 0.000 1.049 328 K CA 1.537 57.770 56.287 -0.091 0.000 0.927 328 K CB 0.199 32.615 32.500 -0.141 0.000 0.713 328 K HN 0.325 nan 8.250 nan 0.000 0.443 329 N N 0.359 119.033 118.700 -0.043 0.000 2.238 329 N HA -0.006 4.733 4.740 -0.001 0.000 0.235 329 N C -0.740 174.750 175.510 -0.033 0.000 1.209 329 N CA 0.004 53.042 53.050 -0.021 0.000 0.879 329 N CB 0.756 39.230 38.487 -0.022 0.000 1.136 329 N HN 0.077 nan 8.380 nan 0.000 0.517 330 N N 1.202 119.869 118.700 -0.055 0.000 3.012 330 N HA 0.202 4.941 4.740 -0.001 0.000 0.270 330 N C 0.771 176.233 175.510 -0.079 0.000 1.469 330 N CA -0.077 52.936 53.050 -0.062 0.000 0.928 330 N CB 0.602 39.044 38.487 -0.074 0.000 1.219 330 N HN 0.002 nan 8.380 nan 0.000 0.492 331 K N 0.261 120.619 120.400 -0.071 0.000 2.097 331 K HA -0.131 4.188 4.320 -0.001 0.000 0.206 331 K C 1.297 177.847 176.600 -0.083 0.000 1.049 331 K CA 1.051 57.284 56.287 -0.089 0.000 0.933 331 K CB 0.313 32.769 32.500 -0.073 0.000 0.717 331 K HN 0.443 nan 8.250 nan 0.000 0.442 332 E N 0.678 120.839 120.200 -0.066 0.000 2.153 332 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 332 E C 1.876 178.432 176.600 -0.073 0.000 0.988 332 E CA 0.622 56.985 56.400 -0.061 0.000 0.811 332 E CB 0.114 29.788 29.700 -0.044 0.000 0.746 332 E HN 0.091 nan 8.360 nan 0.000 0.466 333 L N 1.219 122.392 121.223 -0.083 0.000 2.095 333 L HA -0.077 4.263 4.340 -0.001 0.000 0.204 333 L C 2.183 178.986 176.870 -0.112 0.000 1.080 333 L CA 1.752 56.530 54.840 -0.103 0.000 0.759 333 L CB -0.427 41.545 42.059 -0.145 0.000 0.914 333 L HN -0.056 nan 8.230 nan 0.000 0.439 334 K N -1.127 119.207 120.400 -0.111 0.000 1.991 334 K HA -0.199 4.121 4.320 -0.001 0.000 0.212 334 K C 1.967 178.494 176.600 -0.121 0.000 1.049 334 K CA 2.209 58.429 56.287 -0.113 0.000 0.932 334 K CB -0.437 31.989 32.500 -0.123 0.000 0.717 334 K HN 0.335 nan 8.250 nan 0.000 0.441 335 T N 0.414 114.900 114.554 -0.113 0.000 2.597 335 T HA -0.228 4.121 4.350 -0.001 0.000 0.267 335 T C 1.963 176.585 174.700 -0.129 0.000 1.053 335 T CA 2.005 64.040 62.100 -0.109 0.000 1.165 335 T CB -0.545 68.268 68.868 -0.090 0.000 0.863 335 T HN 0.411 nan 8.240 nan 0.000 0.427 336 S N -0.071 115.553 115.700 -0.128 0.000 2.365 336 S HA -0.188 4.281 4.470 -0.001 0.000 0.225 336 S C 2.177 176.633 174.600 -0.240 0.000 1.039 336 S CA 2.240 60.349 58.200 -0.151 0.000 1.033 336 S CB -0.791 62.343 63.200 -0.111 0.000 0.887 336 S HN 0.613 nan 8.310 nan 0.000 0.447 337 T N 2.781 117.184 114.554 -0.252 0.000 2.701 337 T HA 0.003 4.353 4.350 -0.001 0.000 0.263 337 T C 1.719 176.178 174.700 -0.401 0.000 1.040 337 T CA 1.164 63.016 62.100 -0.412 0.000 1.147 337 T CB -0.559 68.145 68.868 -0.274 0.000 0.865 337 T HN 0.192 nan 8.240 nan 0.000 0.426 338 L N 2.280 123.358 121.223 -0.242 0.000 2.034 338 L HA -0.174 4.166 4.340 -0.001 0.000 0.217 338 L C 2.070 178.822 176.870 -0.197 0.000 1.077 338 L CA 1.784 56.518 54.840 -0.176 0.000 0.769 338 L CB -1.325 40.669 42.059 -0.108 0.000 0.890 338 L HN 0.216 nan 8.230 nan 0.000 0.435 339 N N -1.042 117.530 118.700 -0.214 0.000 2.120 339 N HA -0.203 4.536 4.740 -0.001 0.000 0.188 339 N C 1.806 177.131 175.510 -0.307 0.000 1.024 339 N CA 1.094 54.022 53.050 -0.204 0.000 0.852 339 N CB -0.279 38.101 38.487 -0.179 0.000 1.003 339 N HN 0.380 nan 8.380 nan 0.000 0.424 340 Q N 0.794 120.319 119.800 -0.460 0.000 2.061 340 Q HA -0.023 4.317 4.340 -0.001 0.000 0.204 340 Q C 1.797 177.348 176.000 -0.748 0.000 0.984 340 Q CA 1.183 56.536 55.803 -0.749 0.000 0.846 340 Q CB -0.327 27.808 28.738 -1.005 0.000 0.902 340 Q HN 0.235 nan 8.270 nan 0.000 0.421 341 I N 0.248 120.517 120.570 -0.501 0.000 2.163 341 I HA -0.259 3.910 4.170 -0.001 0.000 0.243 341 I C 2.328 178.354 176.117 -0.153 0.000 1.085 341 I CA 1.254 62.391 61.300 -0.271 0.000 1.347 341 I CB -1.141 36.715 38.000 -0.240 0.000 1.044 341 I HN 0.297 nan 8.210 nan 0.000 0.408 342 I N 0.920 121.443 120.570 -0.078 0.000 2.142 342 I HA -0.302 3.867 4.170 -0.001 0.000 0.240 342 I C 2.792 178.940 176.117 0.053 0.000 1.078 342 I CA 1.536 62.873 61.300 0.062 0.000 1.343 342 I CB -0.503 37.510 38.000 0.022 0.000 1.046 342 I HN 0.142 nan 8.210 nan 0.000 0.405 343 A N 0.453 123.231 122.820 -0.070 0.000 1.892 343 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 343 A C 2.097 179.728 177.584 0.078 0.000 1.188 343 A CA 1.770 53.774 52.037 -0.056 0.000 0.631 343 A CB -1.089 17.800 19.000 -0.185 0.000 0.822 343 A HN 0.565 nan 8.150 nan 0.000 0.447 344 W N -1.167 120.096 121.300 -0.062 0.000 2.363 344 W HA -0.093 4.566 4.660 -0.001 0.000 0.296 344 W C 2.201 178.720 176.519 0.000 0.000 1.212 344 W CA 0.707 58.009 57.345 -0.070 0.000 1.260 344 W CB -1.259 28.108 29.460 -0.155 0.000 1.131 344 W HN 0.588 nan 8.180 nan 0.000 0.530 345 Y N 0.352 120.792 120.300 0.233 0.000 2.163 345 Y HA -0.207 4.342 4.550 -0.001 0.000 0.288 345 Y C 2.461 178.426 175.900 0.108 0.000 1.136 345 Y CA 1.263 59.454 58.100 0.151 0.000 1.147 345 Y CB -0.357 38.179 38.460 0.126 0.000 0.987 345 Y HN -0.048 nan 8.280 nan 0.000 0.509 346 E N 0.256 120.610 120.200 0.257 0.000 2.118 346 E HA -0.242 4.108 4.350 -0.001 0.000 0.195 346 E C 1.314 177.986 176.600 0.120 0.000 0.992 346 E CA 1.457 57.941 56.400 0.140 0.000 0.804 346 E CB -0.143 29.610 29.700 0.088 0.000 0.741 346 E HN 0.586 nan 8.360 nan 0.000 0.458 347 E N -0.722 119.567 120.200 0.149 0.000 2.465 347 E HA 0.084 4.434 4.350 -0.001 0.000 0.191 347 E C 0.747 177.415 176.600 0.113 0.000 1.053 347 E CA 0.216 56.690 56.400 0.124 0.000 0.869 347 E CB 0.609 30.401 29.700 0.152 0.000 0.977 347 E HN 0.339 nan 8.360 nan 0.000 0.483 348 G N 1.986 110.867 108.800 0.134 0.000 2.203 348 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.263 348 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.263 348 G C 0.805 175.750 174.900 0.076 0.000 1.012 348 G CA 0.881 46.048 45.100 0.111 0.000 0.749 348 G HN 0.286 nan 8.290 nan 0.000 0.512 349 K N -1.566 118.872 120.400 0.063 0.000 2.361 349 K HA 0.396 4.715 4.320 -0.001 0.000 0.194 349 K C 0.477 176.989 176.600 -0.147 0.000 1.032 349 K CA 0.045 56.288 56.287 -0.073 0.000 1.048 349 K CB 0.528 32.933 32.500 -0.159 0.000 0.842 349 K HN 0.316 nan 8.250 nan 0.000 0.526 350 L N 0.208 121.424 121.223 -0.011 0.000 2.386 350 L HA 0.346 4.686 4.340 -0.001 0.000 0.271 350 L C -1.034 175.992 176.870 0.260 0.000 0.993 350 L CA -0.206 54.637 54.840 0.004 0.000 0.819 350 L CB 2.371 44.320 42.059 -0.184 0.000 1.294 350 L HN -0.262 nan 8.230 nan 0.000 0.414 351 T N 2.631 117.345 114.554 0.266 0.000 2.848 351 T HA 0.504 4.853 4.350 -0.001 0.000 0.285 351 T C -1.248 173.671 174.700 0.365 0.000 0.995 351 T CA -0.737 61.556 62.100 0.322 0.000 0.970 351 T CB 0.566 69.525 68.868 0.151 0.000 0.976 351 T HN 0.729 nan 8.240 nan 0.000 0.441 352 D N 3.182 123.821 120.400 0.399 0.000 2.313 352 D HA 0.493 5.132 4.640 -0.001 0.000 0.247 352 D C 0.218 176.575 176.300 0.094 0.000 1.094 352 D CA -0.605 53.581 54.000 0.310 0.000 0.925 352 D CB 1.157 42.147 40.800 0.317 0.000 1.188 352 D HN 0.616 nan 8.370 nan 0.000 0.430 353 A N 1.422 124.244 122.820 0.004 0.000 2.407 353 A HA 0.189 4.508 4.320 -0.001 0.000 0.248 353 A C 0.523 178.122 177.584 0.026 0.000 1.082 353 A CA -0.573 51.458 52.037 -0.010 0.000 0.785 353 A CB 0.097 19.069 19.000 -0.047 0.000 1.020 353 A HN 0.627 nan 8.150 nan 0.000 0.489 354 K N 1.938 122.347 120.400 0.015 0.000 2.436 354 K HA 0.177 4.497 4.320 -0.001 0.000 0.282 354 K C -0.308 176.300 176.600 0.013 0.000 1.044 354 K CA 0.154 56.450 56.287 0.014 0.000 1.028 354 K CB 0.145 32.649 32.500 0.006 0.000 0.919 354 K HN 0.647 nan 8.250 nan 0.000 0.474 355 S N 4.207 119.915 115.700 0.013 0.000 2.586 355 S HA 0.302 4.771 4.470 -0.001 0.000 0.274 355 S C 0.171 174.763 174.600 -0.014 0.000 1.281 355 S CA -0.727 57.477 58.200 0.006 0.000 1.035 355 S CB 0.664 63.869 63.200 0.009 0.000 0.962 355 S HN 0.502 nan 8.310 nan 0.000 0.512 356 I N 2.944 123.501 120.570 -0.022 0.000 2.363 356 I HA 0.109 4.278 4.170 -0.001 0.000 0.292 356 I C 0.534 176.610 176.117 -0.067 0.000 1.075 356 I CA 0.131 61.407 61.300 -0.040 0.000 1.333 356 I CB 0.264 38.241 38.000 -0.038 0.000 1.415 356 I HN 0.540 nan 8.210 nan 0.000 0.502 357 E N 5.149 125.304 120.200 -0.074 0.000 2.227 357 E HA 0.331 4.680 4.350 -0.001 0.000 0.282 357 E C -0.669 175.854 176.600 -0.128 0.000 1.015 357 E CA -0.414 55.924 56.400 -0.104 0.000 0.823 357 E CB 1.413 31.061 29.700 -0.087 0.000 1.081 357 E HN 0.447 nan 8.360 nan 0.000 0.396 358 T N 3.202 117.646 114.554 -0.183 0.000 2.786 358 T HA 0.311 4.661 4.350 -0.001 0.000 0.283 358 T C -0.348 174.214 174.700 -0.230 0.000 0.992 358 T CA -0.604 61.379 62.100 -0.195 0.000 0.954 358 T CB 0.698 69.426 68.868 -0.235 0.000 0.934 358 T HN 0.251 nan 8.240 nan 0.000 0.440 359 L N 3.765 124.883 121.223 -0.174 0.000 2.312 359 L HA 0.502 4.842 4.340 -0.001 0.000 0.281 359 L C -0.830 175.950 176.870 -0.149 0.000 1.070 359 L CA -0.852 53.885 54.840 -0.173 0.000 0.805 359 L CB 0.647 42.635 42.059 -0.118 0.000 1.174 359 L HN 0.694 nan 8.230 nan 0.000 0.434 360 Y N 3.888 123.995 120.300 -0.321 0.000 2.454 360 Y HA 0.227 4.777 4.550 -0.001 0.000 0.345 360 Y C 0.388 176.235 175.900 -0.087 0.000 0.970 360 Y CA -0.762 57.200 58.100 -0.231 0.000 1.204 360 Y CB 0.528 38.797 38.460 -0.318 0.000 1.122 360 Y HN 0.773 nan 8.280 nan 0.000 0.514 361 D N 2.424 122.544 120.400 -0.467 0.000 2.379 361 D HA 0.185 4.824 4.640 -0.001 0.000 0.208 361 D C 1.532 177.501 176.300 -0.552 0.000 1.065 361 D CA 0.538 54.303 54.000 -0.392 0.000 0.848 361 D CB 0.271 40.946 40.800 -0.208 0.000 0.949 361 D HN 0.796 nan 8.370 nan 0.000 0.509 362 G N -0.016 108.182 108.800 -1.004 0.000 2.159 362 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.227 362 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.227 362 G C 1.077 175.807 174.900 -0.283 0.000 0.986 362 G CA 0.688 45.300 45.100 -0.814 0.000 0.651 362 G HN 0.570 nan 8.290 nan 0.000 0.523 363 T N -2.516 111.904 114.554 -0.223 0.000 3.057 363 T HA 0.402 4.752 4.350 -0.001 0.000 0.254 363 T C 0.771 175.448 174.700 -0.039 0.000 1.094 363 T CA 1.260 63.304 62.100 -0.093 0.000 1.088 363 T CB 0.661 69.478 68.868 -0.085 0.000 0.934 363 T HN 0.596 nan 8.240 nan 0.000 0.497 364 K N 1.842 122.225 120.400 -0.028 0.000 2.378 364 K HA 0.539 4.859 4.320 -0.001 0.000 0.252 364 K C -3.248 173.416 176.600 0.107 0.000 0.931 364 K CA -2.518 53.779 56.287 0.016 0.000 0.794 364 K CB 1.874 34.365 32.500 -0.015 0.000 1.181 364 K HN -0.119 nan 8.250 nan 0.000 0.425 365 P HA -0.048 nan 4.420 nan 0.000 0.268 365 P C 0.445 177.744 177.300 -0.002 0.000 1.204 365 P CA -0.392 62.744 63.100 0.060 0.000 0.768 365 P CB 0.555 32.212 31.700 -0.072 0.000 0.842 366 L N 4.364 125.642 121.223 0.091 0.000 2.012 366 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 366 L C 2.444 179.352 176.870 0.062 0.000 1.073 366 L CA 1.937 56.761 54.840 -0.026 0.000 0.748 366 L CB -1.411 40.554 42.059 -0.157 0.000 0.891 366 L HN 0.573 nan 8.230 nan 0.000 0.431 367 H N -1.015 118.140 119.070 0.143 0.000 2.387 367 H HA -0.169 4.386 4.556 -0.001 0.000 0.299 367 H C 1.655 177.068 175.328 0.142 0.000 1.099 367 H CA 1.712 57.861 56.048 0.167 0.000 1.315 367 H CB -0.551 29.292 29.762 0.134 0.000 1.380 367 H HN 0.551 nan 8.280 nan 0.000 0.513 368 E N 0.505 120.447 120.200 -0.430 0.000 2.204 368 E HA -0.079 4.271 4.350 -0.001 0.000 0.194 368 E C 2.328 178.865 176.600 -0.104 0.000 0.989 368 E CA 0.685 56.965 56.400 -0.200 0.000 0.824 368 E CB 0.090 29.644 29.700 -0.243 0.000 0.756 368 E HN 0.292 nan 8.360 nan 0.000 0.477 369 L N -0.289 120.855 121.223 -0.132 0.000 1.994 369 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 369 L C 2.067 178.762 176.870 -0.291 0.000 1.071 369 L CA 1.687 56.390 54.840 -0.228 0.000 0.745 369 L CB -0.646 41.207 42.059 -0.343 0.000 0.892 369 L HN 0.150 nan 8.230 nan 0.000 0.431 370 Y N -0.691 119.454 120.300 -0.257 0.000 2.242 370 Y HA -0.231 4.319 4.550 -0.001 0.000 0.291 370 Y C 2.707 178.476 175.900 -0.218 0.000 1.137 370 Y CA 1.089 58.929 58.100 -0.435 0.000 1.181 370 Y CB -0.234 37.802 38.460 -0.708 0.000 0.989 370 Y HN 0.242 nan 8.280 nan 0.000 0.527 371 Q N 0.080 119.930 119.800 0.082 0.000 2.061 371 Q HA -0.220 4.119 4.340 -0.001 0.000 0.204 371 Q C 1.578 177.598 176.000 0.035 0.000 0.984 371 Q CA 1.736 57.597 55.803 0.098 0.000 0.846 371 Q CB -0.136 28.681 28.738 0.132 0.000 0.902 371 Q HN 0.461 nan 8.270 nan 0.000 0.421 372 D N -0.433 119.957 120.400 -0.017 0.000 2.144 372 D HA -0.117 4.522 4.640 -0.001 0.000 0.199 372 D C 1.798 178.070 176.300 -0.047 0.000 0.984 372 D CA 1.346 55.325 54.000 -0.035 0.000 0.834 372 D CB -0.564 40.197 40.800 -0.065 0.000 0.955 372 D HN 0.398 nan 8.370 nan 0.000 0.465 373 G N 0.485 109.231 108.800 -0.090 0.000 2.432 373 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.219 373 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.219 373 G C 1.812 176.707 174.900 -0.008 0.000 1.135 373 G CA 0.625 45.669 45.100 -0.092 0.000 0.767 373 G HN 0.241 nan 8.290 nan 0.000 0.550 374 V N 1.295 121.229 119.914 0.033 0.000 2.283 374 V HA -0.024 4.095 4.120 -0.001 0.000 0.243 374 V C 3.292 179.426 176.094 0.066 0.000 1.039 374 V CA 1.890 64.246 62.300 0.093 0.000 1.016 374 V CB -0.774 31.134 31.823 0.141 0.000 0.650 374 V HN 0.437 nan 8.190 nan 0.000 0.449 375 A N 0.412 123.260 122.820 0.048 0.000 1.972 375 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 375 A C 1.832 179.429 177.584 0.023 0.000 1.169 375 A CA 1.936 53.994 52.037 0.035 0.000 0.635 375 A CB -0.518 18.498 19.000 0.028 0.000 0.810 375 A HN 0.602 nan 8.150 nan 0.000 0.446 376 N N -0.248 118.460 118.700 0.012 0.000 2.336 376 N HA 0.057 4.797 4.740 -0.001 0.000 0.189 376 N C 1.075 176.592 175.510 0.013 0.000 1.113 376 N CA 0.488 53.540 53.050 0.004 0.000 0.858 376 N CB 0.106 38.585 38.487 -0.014 0.000 0.970 376 N HN 0.292 nan 8.380 nan 0.000 0.471 377 S N 0.518 116.236 115.700 0.029 0.000 2.528 377 S HA -0.062 4.407 4.470 -0.001 0.000 0.244 377 S C 1.691 176.315 174.600 0.039 0.000 0.982 377 S CA 0.930 59.156 58.200 0.043 0.000 0.953 377 S CB 0.043 63.286 63.200 0.072 0.000 0.754 377 S HN 0.332 nan 8.310 nan 0.000 0.529 378 K N 0.380 120.798 120.400 0.029 0.000 2.426 378 K HA 0.022 4.341 4.320 -0.001 0.000 0.193 378 K C 0.638 177.249 176.600 0.017 0.000 1.028 378 K CA 0.505 56.807 56.287 0.025 0.000 1.047 378 K CB 0.203 32.715 32.500 0.020 0.000 0.821 378 K HN 0.203 nan 8.250 nan 0.000 0.513 379 D N -0.027 120.380 120.400 0.012 0.000 2.323 379 D HA 0.048 4.687 4.640 -0.001 0.000 0.209 379 D C 0.836 177.141 176.300 0.008 0.000 0.973 379 D CA 0.691 54.694 54.000 0.006 0.000 0.874 379 D CB 0.718 41.517 40.800 -0.003 0.000 0.930 379 D HN 0.326 nan 8.370 nan 0.000 0.521 380 G N 0.040 108.849 108.800 0.015 0.000 2.359 380 G HA2 0.061 4.020 3.960 -0.001 0.000 0.314 380 G HA3 0.061 4.020 3.960 -0.001 0.000 0.314 380 G C -1.270 173.646 174.900 0.027 0.000 1.364 380 G CA -1.070 44.042 45.100 0.019 0.000 0.978 380 G HN 0.007 nan 8.290 nan 0.000 0.615 381 K N 0.692 121.114 120.400 0.037 0.000 2.489 381 K HA 0.324 4.644 4.320 -0.001 0.000 0.278 381 K C 0.059 176.674 176.600 0.025 0.000 1.000 381 K CA 0.474 56.792 56.287 0.052 0.000 1.012 381 K CB 0.407 32.950 32.500 0.072 0.000 0.903 381 K HN 0.398 nan 8.250 nan 0.000 0.485 382 Q N 3.995 123.809 119.800 0.022 0.000 2.372 382 Q HA 0.253 4.592 4.340 -0.001 0.000 0.259 382 Q C -1.027 174.942 176.000 -0.052 0.000 0.993 382 Q CA -0.971 54.813 55.803 -0.031 0.000 0.854 382 Q CB 1.392 30.101 28.738 -0.049 0.000 1.231 382 Q HN 0.432 nan 8.270 nan 0.000 0.462 383 L N 4.364 125.538 121.223 -0.082 0.000 2.272 383 L HA 0.392 4.731 4.340 -0.001 0.000 0.289 383 L C -0.936 175.799 176.870 -0.224 0.000 1.032 383 L CA -0.451 54.327 54.840 -0.103 0.000 0.810 383 L CB 0.872 42.894 42.059 -0.062 0.000 1.205 383 L HN 0.413 nan 8.230 nan 0.000 0.422 384 I N 4.546 124.919 120.570 -0.328 0.000 2.304 384 I HA 0.319 4.488 4.170 -0.001 0.000 0.291 384 I C 0.557 176.405 176.117 -0.449 0.000 1.018 384 I CA -0.228 60.738 61.300 -0.555 0.000 1.260 384 I CB 0.765 38.084 38.000 -1.134 0.000 1.390 384 I HN 0.677 nan 8.210 nan 0.000 0.475 385 T N 3.757 118.053 114.554 -0.431 0.000 2.925 385 T HA 0.743 5.092 4.350 -0.001 0.000 0.285 385 T C -0.504 173.940 174.700 -0.428 0.000 1.021 385 T CA -0.481 61.436 62.100 -0.305 0.000 1.042 385 T CB 1.789 70.565 68.868 -0.153 0.000 1.037 385 T HN 0.277 nan 8.240 nan 0.000 0.481 386 Y N 0.000 120.274 120.300 -0.044 0.000 2.660 386 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 386 Y CA 0.000 58.109 58.100 0.016 0.000 1.940 386 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 386 Y HN 0.000 nan 8.280 nan 0.000 0.758