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 1rir_1_D DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.017 19.000 0.027 0.000 0.831 2 E N 0.829 121.054 120.200 0.042 0.000 2.089 2 E HA 0.552 4.901 4.350 -0.001 0.000 0.284 2 E C -0.816 175.819 176.600 0.058 0.000 1.023 2 E CA 0.047 56.475 56.400 0.048 0.000 0.819 2 E CB 0.636 30.369 29.700 0.054 0.000 1.076 2 E HN 0.531 nan 8.360 nan 0.000 0.396 3 T N 3.325 117.908 114.554 0.048 0.000 2.861 3 T HA 0.393 4.743 4.350 -0.001 0.000 0.287 3 T C -0.799 173.935 174.700 0.058 0.000 1.003 3 T CA -0.667 61.462 62.100 0.048 0.000 0.977 3 T CB 1.491 70.368 68.868 0.016 0.000 0.996 3 T HN 0.221 nan 8.240 nan 0.000 0.448 4 V N 2.629 122.594 119.914 0.086 0.000 2.459 4 V HA 0.873 4.993 4.120 -0.001 0.000 0.295 4 V C -0.153 175.971 176.094 0.050 0.000 1.029 4 V CA -0.884 61.482 62.300 0.109 0.000 0.874 4 V CB 1.414 33.349 31.823 0.188 0.000 0.985 4 V HN 1.066 nan 8.190 nan 0.000 0.438 5 S N 4.351 120.049 115.700 -0.003 0.000 2.626 5 S HA 0.810 5.280 4.470 -0.001 0.000 0.275 5 S C -1.058 173.451 174.600 -0.152 0.000 1.175 5 S CA -0.744 57.359 58.200 -0.162 0.000 0.982 5 S CB 1.226 64.332 63.200 -0.157 0.000 1.093 5 S HN 0.935 nan 8.310 nan 0.000 0.472 6 F N 0.584 120.333 119.950 -0.335 0.000 2.654 6 F HA 0.938 5.465 4.527 -0.000 0.000 0.334 6 F C -0.586 174.875 175.800 -0.566 0.000 1.078 6 F CA -1.082 56.626 58.000 -0.487 0.000 0.986 6 F CB 1.204 39.816 39.000 -0.648 0.000 1.362 6 F HN 0.659 nan 8.300 nan 0.000 0.498 7 N N -0.025 118.374 118.700 -0.502 0.000 2.600 7 N HA 0.464 5.204 4.740 -0.001 0.000 0.272 7 N C -2.385 172.815 175.510 -0.518 0.000 1.095 7 N CA -0.423 52.366 53.050 -0.436 0.000 0.993 7 N CB 1.176 39.515 38.487 -0.246 0.000 1.603 7 N HN 0.583 nan 8.380 nan 0.000 0.526 8 F N 2.164 122.155 119.950 0.068 0.000 2.460 8 F HA 0.490 5.017 4.527 -0.000 0.000 0.341 8 F C 1.105 176.809 175.800 -0.160 0.000 1.130 8 F CA -0.845 57.084 58.000 -0.119 0.000 0.962 8 F CB 1.694 40.542 39.000 -0.253 0.000 1.171 8 F HN 0.451 nan 8.300 nan 0.000 0.436 9 N N 0.701 119.394 118.700 -0.012 0.000 2.254 9 N HA 0.051 4.791 4.740 -0.001 0.000 0.190 9 N C -0.095 175.379 175.510 -0.060 0.000 1.107 9 N CA 0.308 53.357 53.050 -0.002 0.000 0.869 9 N CB 0.751 39.246 38.487 0.013 0.000 0.983 9 N HN 0.615 nan 8.380 nan 0.000 0.487 10 S N -1.004 114.565 115.700 -0.220 0.000 2.656 10 S HA 0.727 5.197 4.470 -0.001 0.000 0.273 10 S C -1.246 173.052 174.600 -0.504 0.000 1.168 10 S CA -0.775 57.314 58.200 -0.185 0.000 0.817 10 S CB 1.578 64.771 63.200 -0.012 0.000 1.146 10 S HN -0.066 nan 8.310 nan 0.000 0.475 11 F N 0.480 120.505 119.950 0.125 0.000 2.650 11 F HA 0.862 5.389 4.527 -0.001 0.000 0.320 11 F C -0.031 175.825 175.800 0.094 0.000 1.091 11 F CA -0.178 57.883 58.000 0.101 0.000 0.962 11 F CB 2.415 41.476 39.000 0.102 0.000 1.363 11 F HN 1.042 nan 8.300 nan 0.000 0.482 12 S N -0.806 115.091 115.700 0.329 0.000 2.579 12 S HA 0.364 4.833 4.470 -0.001 0.000 0.290 12 S C -1.536 173.216 174.600 0.253 0.000 1.123 12 S CA -1.258 57.069 58.200 0.210 0.000 0.894 12 S CB 1.075 64.358 63.200 0.139 0.000 1.095 12 S HN 0.616 nan 8.310 nan 0.000 0.450 13 E N 0.914 121.241 120.200 0.211 0.000 2.442 13 E HA 0.423 4.772 4.350 -0.001 0.000 0.260 13 E C 1.342 178.050 176.600 0.181 0.000 1.148 13 E CA 0.471 57.040 56.400 0.281 0.000 0.976 13 E CB -0.012 29.770 29.700 0.137 0.000 0.967 13 E HN 1.516 nan 8.360 nan 0.000 0.454 14 G N 1.791 110.684 108.800 0.156 0.000 2.199 14 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.254 14 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.254 14 G C 0.135 175.058 174.900 0.038 0.000 0.982 14 G CA 0.366 45.509 45.100 0.073 0.000 0.632 14 G HN 0.686 nan 8.290 nan 0.000 0.529 15 N N 1.627 120.353 118.700 0.044 0.000 2.420 15 N HA 0.391 5.131 4.740 -0.001 0.000 0.262 15 N C -0.326 175.140 175.510 -0.073 0.000 1.144 15 N CA -1.053 52.002 53.050 0.008 0.000 0.952 15 N CB 1.103 39.612 38.487 0.037 0.000 1.081 15 N HN 0.101 nan 8.380 nan 0.000 0.480 16 P HA -0.098 nan 4.420 nan 0.000 0.236 16 P C 0.440 177.624 177.300 -0.194 0.000 1.172 16 P CA 0.618 63.647 63.100 -0.117 0.000 0.759 16 P CB 0.186 31.839 31.700 -0.079 0.000 0.843 17 A N -0.589 122.119 122.820 -0.186 0.000 2.169 17 A HA 0.187 4.506 4.320 -0.001 0.000 0.212 17 A C 1.200 178.506 177.584 -0.463 0.000 1.153 17 A CA 0.357 52.214 52.037 -0.302 0.000 0.756 17 A CB -0.355 18.636 19.000 -0.015 0.000 0.813 17 A HN 0.201 nan 8.150 nan 0.000 0.471 18 I N 0.298 120.622 120.570 -0.410 0.000 2.533 18 I HA 0.204 4.374 4.170 -0.001 0.000 0.290 18 I C -1.167 174.546 176.117 -0.673 0.000 1.056 18 I CA -0.530 60.451 61.300 -0.532 0.000 1.057 18 I CB 2.192 39.837 38.000 -0.592 0.000 1.240 18 I HN 0.154 nan 8.210 nan 0.000 0.423 19 N N 5.891 124.263 118.700 -0.546 0.000 2.419 19 N HA 0.461 5.201 4.740 -0.001 0.000 0.277 19 N C -1.466 173.803 175.510 -0.400 0.000 1.006 19 N CA -0.600 52.194 53.050 -0.427 0.000 0.923 19 N CB 1.278 39.632 38.487 -0.222 0.000 1.140 19 N HN 0.260 nan 8.380 nan 0.000 0.488 20 F N 1.680 121.598 119.950 -0.053 0.000 2.334 20 F HA 0.261 4.787 4.527 -0.000 0.000 0.367 20 F C 0.501 176.276 175.800 -0.042 0.000 1.115 20 F CA -0.644 57.325 58.000 -0.050 0.000 1.116 20 F CB 0.870 39.837 39.000 -0.056 0.000 1.230 20 F HN 0.217 nan 8.300 nan 0.000 0.484 21 Q N 2.502 122.385 119.800 0.139 0.000 2.347 21 Q HA 0.622 4.962 4.340 -0.001 0.000 0.262 21 Q C 0.472 176.495 176.000 0.037 0.000 0.980 21 Q CA -0.439 55.400 55.803 0.061 0.000 0.867 21 Q CB 2.001 30.756 28.738 0.028 0.000 1.242 21 Q HN 0.963 nan 8.270 nan 0.000 0.453 22 G N 2.332 111.141 108.800 0.015 0.000 2.428 22 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.202 22 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.202 22 G C -0.709 174.175 174.900 -0.026 0.000 1.247 22 G CA -0.717 44.375 45.100 -0.013 0.000 1.020 22 G HN 0.648 nan 8.290 nan 0.000 0.529 23 D N 0.827 121.201 120.400 -0.043 0.000 2.504 23 D HA 0.225 4.864 4.640 -0.001 0.000 0.243 23 D C 1.072 177.318 176.300 -0.091 0.000 1.203 23 D CA 0.343 54.305 54.000 -0.063 0.000 0.847 23 D CB 0.179 40.942 40.800 -0.062 0.000 0.973 23 D HN 0.381 nan 8.370 nan 0.000 0.490 24 V N 0.875 120.729 119.914 -0.100 0.000 2.521 24 V HA 0.120 4.240 4.120 -0.001 0.000 0.286 24 V C 0.832 176.746 176.094 -0.300 0.000 1.034 24 V CA 0.193 62.381 62.300 -0.186 0.000 1.045 24 V CB 1.276 33.004 31.823 -0.158 0.000 0.974 24 V HN 0.055 nan 8.190 nan 0.000 0.480 25 T N 4.736 119.112 114.554 -0.296 0.000 2.879 25 T HA 0.513 4.862 4.350 -0.001 0.000 0.290 25 T C -0.778 173.741 174.700 -0.303 0.000 0.993 25 T CA -0.414 61.514 62.100 -0.287 0.000 0.975 25 T CB 1.302 70.066 68.868 -0.173 0.000 0.981 25 T HN 0.359 nan 8.240 nan 0.000 0.439 26 V N 7.080 126.793 119.914 -0.335 0.000 2.432 26 V HA 0.367 4.487 4.120 -0.001 0.000 0.271 26 V C 0.650 176.685 176.094 -0.099 0.000 1.046 26 V CA -0.665 61.503 62.300 -0.220 0.000 0.945 26 V CB 0.772 32.480 31.823 -0.191 0.000 0.992 26 V HN 0.776 nan 8.190 nan 0.000 0.471 27 L N 3.975 125.167 121.223 -0.052 0.000 2.453 27 L HA 0.213 4.552 4.340 -0.001 0.000 0.261 27 L C 1.543 178.419 176.870 0.009 0.000 1.179 27 L CA -0.136 54.692 54.840 -0.021 0.000 0.813 27 L CB 1.352 43.407 42.059 -0.007 0.000 1.110 27 L HN 0.843 nan 8.230 nan 0.000 0.466 28 S N -0.125 115.579 115.700 0.007 0.000 2.805 28 S HA -0.069 4.401 4.470 -0.001 0.000 0.230 28 S C 0.684 175.303 174.600 0.030 0.000 0.968 28 S CA 0.295 58.505 58.200 0.017 0.000 0.976 28 S CB -0.803 62.403 63.200 0.009 0.000 0.787 28 S HN 0.826 nan 8.310 nan 0.000 0.533 29 N N -0.262 118.464 118.700 0.042 0.000 2.387 29 N HA 0.183 4.923 4.740 -0.001 0.000 0.259 29 N C 0.776 176.337 175.510 0.084 0.000 1.369 29 N CA 0.129 53.211 53.050 0.053 0.000 0.867 29 N CB -0.149 38.364 38.487 0.045 0.000 1.341 29 N HN 0.430 nan 8.380 nan 0.000 0.495 30 G N 0.738 109.602 108.800 0.106 0.000 2.179 30 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.257 30 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.257 30 G C -0.702 174.365 174.900 0.279 0.000 1.010 30 G CA 0.226 45.428 45.100 0.170 0.000 0.736 30 G HN 0.615 nan 8.290 nan 0.000 0.513 31 N N -0.781 118.038 118.700 0.198 0.000 2.361 31 N HA 0.635 5.374 4.740 -0.001 0.000 0.302 31 N C -0.151 175.395 175.510 0.060 0.000 1.074 31 N CA -0.875 52.286 53.050 0.185 0.000 0.850 31 N CB 1.422 39.969 38.487 0.101 0.000 1.228 31 N HN 0.128 nan 8.380 nan 0.000 0.491 32 I N 1.718 122.254 120.570 -0.057 0.000 2.331 32 I HA 0.115 4.284 4.170 -0.001 0.000 0.292 32 I C -0.016 176.004 176.117 -0.162 0.000 0.998 32 I CA -0.308 60.857 61.300 -0.225 0.000 1.267 32 I CB 1.390 39.102 38.000 -0.479 0.000 1.386 32 I HN 0.423 nan 8.210 nan 0.000 0.476 33 Q N 6.139 125.844 119.800 -0.159 0.000 2.347 33 Q HA 0.355 4.695 4.340 -0.001 0.000 0.262 33 Q C -0.027 175.901 176.000 -0.119 0.000 0.980 33 Q CA -0.511 55.224 55.803 -0.113 0.000 0.867 33 Q CB 1.541 30.217 28.738 -0.104 0.000 1.242 33 Q HN 0.738 nan 8.270 nan 0.000 0.453 34 L N 2.187 123.370 121.223 -0.066 0.000 2.109 34 L HA 0.041 4.380 4.340 -0.001 0.000 0.207 34 L C 1.034 177.889 176.870 -0.026 0.000 1.086 34 L CA 0.982 55.796 54.840 -0.043 0.000 0.760 34 L CB -0.051 41.999 42.059 -0.015 0.000 0.910 34 L HN 0.690 nan 8.230 nan 0.000 0.437 35 T N -3.656 110.889 114.554 -0.014 0.000 2.932 35 T HA 0.285 4.634 4.350 -0.001 0.000 0.289 35 T C -0.292 174.348 174.700 -0.099 0.000 1.039 35 T CA -0.822 61.251 62.100 -0.044 0.000 1.024 35 T CB 2.127 70.987 68.868 -0.013 0.000 1.090 35 T HN -0.113 nan 8.240 nan 0.000 0.496 36 N N 1.383 120.026 118.700 -0.096 0.000 2.444 36 N HA 0.158 4.898 4.740 -0.001 0.000 0.271 36 N C 0.470 175.899 175.510 -0.134 0.000 1.069 36 N CA -0.629 52.359 53.050 -0.104 0.000 0.965 36 N CB 1.041 39.478 38.487 -0.082 0.000 1.092 36 N HN 0.465 nan 8.380 nan 0.000 0.476 37 L N 3.171 124.301 121.223 -0.155 0.000 2.291 37 L HA 0.070 4.410 4.340 -0.001 0.000 0.214 37 L C 1.268 178.027 176.870 -0.185 0.000 1.120 37 L CA 0.971 55.684 54.840 -0.213 0.000 0.799 37 L CB -0.513 41.419 42.059 -0.210 0.000 0.925 37 L HN 0.570 nan 8.230 nan 0.000 0.446 38 N N -0.076 118.557 118.700 -0.112 0.000 2.276 38 N HA 0.075 4.815 4.740 -0.001 0.000 0.212 38 N C -0.187 175.293 175.510 -0.050 0.000 1.127 38 N CA 0.161 53.171 53.050 -0.066 0.000 0.834 38 N CB 0.541 39.002 38.487 -0.044 0.000 1.014 38 N HN 0.384 nan 8.380 nan 0.000 0.491 39 K N 0.070 120.430 120.400 -0.066 0.000 2.328 39 K HA 0.493 4.813 4.320 -0.001 0.000 0.246 39 K C -0.548 176.027 176.600 -0.041 0.000 0.955 39 K CA -0.785 55.475 56.287 -0.045 0.000 0.817 39 K CB 2.657 35.128 32.500 -0.048 0.000 1.208 39 K HN -0.295 nan 8.250 nan 0.000 0.432 40 V N 2.929 122.830 119.914 -0.021 0.000 2.465 40 V HA 0.043 4.162 4.120 -0.001 0.000 0.279 40 V C 0.312 176.394 176.094 -0.020 0.000 1.045 40 V CA -0.234 62.059 62.300 -0.011 0.000 0.938 40 V CB 0.465 32.289 31.823 0.002 0.000 0.986 40 V HN 1.032 nan 8.190 nan 0.000 0.467 41 N N 2.158 120.844 118.700 -0.023 0.000 2.776 41 N HA -0.205 4.535 4.740 -0.001 0.000 0.249 41 N C 0.038 175.527 175.510 -0.034 0.000 1.111 41 N CA 1.129 54.164 53.050 -0.025 0.000 0.711 41 N CB -2.000 36.478 38.487 -0.016 0.000 1.065 41 N HN 0.725 nan 8.380 nan 0.000 0.556 42 S N -1.179 114.495 115.700 -0.044 0.000 2.559 42 S HA 0.447 4.917 4.470 -0.001 0.000 0.282 42 S C -0.034 174.540 174.600 -0.042 0.000 1.336 42 S CA 0.468 58.639 58.200 -0.048 0.000 1.037 42 S CB 0.489 63.651 63.200 -0.064 0.000 0.853 42 S HN 0.741 nan 8.310 nan 0.000 0.523 43 V N 2.646 122.533 119.914 -0.046 0.000 2.789 43 V HA 0.701 4.820 4.120 -0.001 0.000 0.300 43 V C 0.191 176.254 176.094 -0.051 0.000 1.184 43 V CA -0.303 61.964 62.300 -0.055 0.000 0.930 43 V CB 1.773 33.555 31.823 -0.067 0.000 1.041 43 V HN 1.095 nan 8.190 nan 0.000 0.430 44 G N 3.990 112.759 108.800 -0.051 0.000 2.731 44 G HA2 0.799 4.759 3.960 -0.001 0.000 0.298 44 G HA3 0.799 4.759 3.960 -0.001 0.000 0.298 44 G C -1.360 173.525 174.900 -0.023 0.000 1.424 44 G CA -0.811 44.268 45.100 -0.035 0.000 1.029 44 G HN 0.591 nan 8.290 nan 0.000 0.518 45 R N 0.277 120.789 120.500 0.021 0.000 2.795 45 R HA 0.778 5.118 4.340 -0.001 0.000 0.275 45 R C -1.763 174.623 176.300 0.143 0.000 0.981 45 R CA -0.986 55.161 56.100 0.078 0.000 0.917 45 R CB 2.836 33.181 30.300 0.074 0.000 1.202 45 R HN 0.418 nan 8.270 nan 0.000 0.469 46 V N 3.804 123.819 119.914 0.169 0.000 2.577 46 V HA 0.566 4.686 4.120 -0.001 0.000 0.303 46 V C -1.269 174.882 176.094 0.095 0.000 1.042 46 V CA -0.671 61.726 62.300 0.161 0.000 0.872 46 V CB 1.766 33.695 31.823 0.176 0.000 0.998 46 V HN 0.548 nan 8.190 nan 0.000 0.423 47 L N 5.634 126.860 121.223 0.005 0.000 2.370 47 L HA 0.514 4.854 4.340 -0.001 0.000 0.266 47 L C -1.201 175.668 176.870 -0.002 0.000 1.002 47 L CA -0.991 53.849 54.840 -0.001 0.000 0.818 47 L CB 2.191 44.216 42.059 -0.057 0.000 1.325 47 L HN 0.676 nan 8.230 nan 0.000 0.418 48 Y N 1.529 121.822 120.300 -0.011 0.000 2.587 48 Y HA 0.189 4.739 4.550 -0.000 0.000 0.344 48 Y C 1.174 176.961 175.900 -0.188 0.000 1.061 48 Y CA 0.211 58.211 58.100 -0.165 0.000 1.370 48 Y CB 1.358 39.611 38.460 -0.344 0.000 1.163 48 Y HN 0.764 nan 8.280 nan 0.000 0.527 49 A N 6.635 129.049 122.820 -0.677 0.000 1.909 49 A HA -0.265 4.055 4.320 -0.001 0.000 0.221 49 A C 1.421 178.784 177.584 -0.369 0.000 1.223 49 A CA 1.801 53.544 52.037 -0.490 0.000 0.658 49 A CB -0.616 18.093 19.000 -0.485 0.000 0.831 49 A HN 0.799 nan 8.150 nan 0.000 0.462 50 M N 0.486 119.811 119.600 -0.458 0.000 2.235 50 M HA 0.304 4.783 4.480 -0.001 0.000 0.351 50 M C -2.649 173.650 176.300 -0.003 0.000 1.178 50 M CA -2.063 53.143 55.300 -0.157 0.000 1.143 50 M CB 0.978 33.539 32.600 -0.064 0.000 1.530 50 M HN -0.031 nan 8.290 nan 0.000 0.461 51 P HA 0.224 nan 4.420 nan 0.000 0.279 51 P C -1.382 175.941 177.300 0.038 0.000 1.239 51 P CA -0.442 62.649 63.100 -0.015 0.000 0.789 51 P CB 0.876 32.545 31.700 -0.052 0.000 0.933 52 V N 3.799 123.747 119.914 0.056 0.000 2.435 52 V HA 0.379 4.499 4.120 -0.001 0.000 0.290 52 V C 0.677 176.812 176.094 0.069 0.000 1.030 52 V CA -0.758 61.609 62.300 0.112 0.000 0.881 52 V CB 1.391 33.350 31.823 0.226 0.000 0.983 52 V HN 0.487 nan 8.190 nan 0.000 0.445 53 R N 5.224 125.757 120.500 0.054 0.000 2.272 53 R HA 0.250 4.590 4.340 -0.001 0.000 0.334 53 R C 0.934 177.275 176.300 0.069 0.000 1.117 53 R CA -0.199 55.895 56.100 -0.009 0.000 0.966 53 R CB 0.341 30.615 30.300 -0.044 0.000 1.049 53 R HN 0.905 nan 8.270 nan 0.000 0.477 54 I N 2.404 123.038 120.570 0.106 0.000 2.439 54 I HA 0.133 4.303 4.170 -0.001 0.000 0.251 54 I C 0.332 176.660 176.117 0.350 0.000 1.139 54 I CA 0.097 61.561 61.300 0.273 0.000 1.438 54 I CB -0.172 38.036 38.000 0.348 0.000 1.085 54 I HN 0.416 nan 8.210 nan 0.000 0.427 55 W N 0.531 121.886 121.300 0.092 0.000 3.083 55 W HA 0.677 5.337 4.660 -0.001 0.000 0.333 55 W C -1.383 175.173 176.519 0.063 0.000 1.217 55 W CA -1.391 56.004 57.345 0.083 0.000 1.170 55 W CB 0.856 30.364 29.460 0.080 0.000 1.437 55 W HN -0.235 nan 8.180 nan 0.000 0.557 56 S N 1.088 116.934 115.700 0.244 0.000 2.456 56 S HA 0.281 4.751 4.470 -0.001 0.000 0.316 56 S C 1.061 175.790 174.600 0.217 0.000 1.089 56 S CA 0.068 58.309 58.200 0.068 0.000 1.101 56 S CB 1.139 64.385 63.200 0.075 0.000 0.995 56 S HN 0.508 nan 8.310 nan 0.000 0.468 57 S N 4.203 119.936 115.700 0.054 0.000 2.500 57 S HA -0.025 4.444 4.470 -0.001 0.000 0.239 57 S C 1.606 176.294 174.600 0.148 0.000 0.989 57 S CA 0.661 58.985 58.200 0.207 0.000 0.951 57 S CB -0.290 62.949 63.200 0.066 0.000 0.759 57 S HN 0.784 nan 8.310 nan 0.000 0.523 58 A N 2.446 125.322 122.820 0.094 0.000 1.862 58 A HA 0.092 4.412 4.320 -0.001 0.000 0.211 58 A C 2.533 180.169 177.584 0.086 0.000 1.220 58 A CA 1.460 53.540 52.037 0.072 0.000 0.616 58 A CB -1.413 17.612 19.000 0.042 0.000 0.878 58 A HN 0.657 nan 8.150 nan 0.000 0.453 59 T N -3.994 110.618 114.554 0.097 0.000 2.857 59 T HA 0.316 4.665 4.350 -0.001 0.000 0.266 59 T C 1.658 176.427 174.700 0.116 0.000 1.048 59 T CA 1.600 63.757 62.100 0.096 0.000 1.139 59 T CB -0.344 68.582 68.868 0.096 0.000 0.874 59 T HN 1.797 nan 8.240 nan 0.000 0.455 60 G N 1.512 110.415 108.800 0.171 0.000 2.195 60 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.246 60 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.246 60 G C -0.020 174.977 174.900 0.162 0.000 0.984 60 G CA 0.058 45.258 45.100 0.167 0.000 0.633 60 G HN 0.728 nan 8.290 nan 0.000 0.525 61 N N -0.653 118.152 118.700 0.175 0.000 2.467 61 N HA 0.517 5.257 4.740 -0.001 0.000 0.262 61 N C -0.553 175.105 175.510 0.247 0.000 1.234 61 N CA -0.041 53.109 53.050 0.167 0.000 0.952 61 N CB 1.662 40.230 38.487 0.135 0.000 1.158 61 N HN 0.084 nan 8.380 nan 0.000 0.463 62 V N 0.935 120.981 119.914 0.220 0.000 2.638 62 V HA 0.469 4.588 4.120 -0.001 0.000 0.306 62 V C -0.118 176.136 176.094 0.267 0.000 1.052 62 V CA -0.882 61.589 62.300 0.284 0.000 0.885 62 V CB 1.510 33.480 31.823 0.245 0.000 0.999 62 V HN 0.820 nan 8.190 nan 0.000 0.424 63 A N 3.675 126.673 122.820 0.297 0.000 2.425 63 A HA 0.643 4.962 4.320 -0.001 0.000 0.242 63 A C 0.478 178.259 177.584 0.329 0.000 1.077 63 A CA 0.075 52.279 52.037 0.280 0.000 0.781 63 A CB 0.272 19.454 19.000 0.303 0.000 1.020 63 A HN 0.795 nan 8.150 nan 0.000 0.494 64 S N -0.112 115.733 115.700 0.241 0.000 2.593 64 S HA 0.807 5.277 4.470 -0.001 0.000 0.297 64 S C -0.729 173.975 174.600 0.174 0.000 1.112 64 S CA -0.265 58.047 58.200 0.187 0.000 1.043 64 S CB 0.961 64.194 63.200 0.056 0.000 1.054 64 S HN 0.905 nan 8.310 nan 0.000 0.516 65 F N 0.208 120.188 119.950 0.050 0.000 2.619 65 F HA 0.790 5.317 4.527 -0.000 0.000 0.308 65 F C -1.697 173.957 175.800 -0.243 0.000 1.097 65 F CA -1.477 56.379 58.000 -0.241 0.000 0.953 65 F CB 0.920 39.650 39.000 -0.450 0.000 1.287 65 F HN 0.355 nan 8.300 nan 0.000 0.446 66 L N 2.770 123.918 121.223 -0.125 0.000 2.388 66 L HA 0.678 5.017 4.340 -0.001 0.000 0.267 66 L C -0.919 175.825 176.870 -0.209 0.000 0.995 66 L CA 0.126 54.895 54.840 -0.119 0.000 0.864 66 L CB 1.209 43.178 42.059 -0.151 0.000 1.216 66 L HN 0.988 nan 8.230 nan 0.000 0.430 67 T N 2.794 117.331 114.554 -0.028 0.000 2.841 67 T HA 0.811 5.161 4.350 -0.001 0.000 0.283 67 T C -0.821 173.895 174.700 0.027 0.000 1.000 67 T CA -0.112 61.997 62.100 0.014 0.000 0.977 67 T CB 1.024 70.060 68.868 0.280 0.000 0.979 67 T HN 0.759 nan 8.240 nan 0.000 0.446 68 S N 3.772 119.514 115.700 0.071 0.000 2.536 68 S HA 0.921 5.391 4.470 -0.001 0.000 0.287 68 S C -1.077 173.614 174.600 0.153 0.000 1.101 68 S CA -0.802 57.334 58.200 -0.107 0.000 0.950 68 S CB 1.262 64.396 63.200 -0.109 0.000 1.056 68 S HN 0.757 nan 8.310 nan 0.000 0.481 69 F N -0.974 119.066 119.950 0.151 0.000 2.686 69 F HA 0.890 5.417 4.527 -0.001 0.000 0.311 69 F C -0.734 175.073 175.800 0.013 0.000 1.128 69 F CA -0.874 57.239 58.000 0.189 0.000 0.946 69 F CB 1.180 40.326 39.000 0.243 0.000 1.336 69 F HN 0.787 nan 8.300 nan 0.000 0.457 70 S N 1.088 116.946 115.700 0.263 0.000 2.536 70 S HA 0.910 5.380 4.470 -0.001 0.000 0.287 70 S C -1.262 173.386 174.600 0.079 0.000 1.101 70 S CA -0.569 57.649 58.200 0.030 0.000 0.950 70 S CB 1.969 65.173 63.200 0.007 0.000 1.056 70 S HN 1.256 nan 8.310 nan 0.000 0.481 71 F N -0.780 119.168 119.950 -0.003 0.000 2.726 71 F HA 0.902 5.429 4.527 -0.001 0.000 0.324 71 F C -0.792 175.016 175.800 0.013 0.000 1.140 71 F CA -1.054 56.916 58.000 -0.050 0.000 0.964 71 F CB 1.165 40.070 39.000 -0.158 0.000 1.399 71 F HN 0.796 nan 8.300 nan 0.000 0.491 72 E N 1.055 121.510 120.200 0.426 0.000 2.335 72 E HA 0.521 4.870 4.350 -0.001 0.000 0.280 72 E C -2.067 174.706 176.600 0.289 0.000 0.918 72 E CA -0.890 55.692 56.400 0.303 0.000 0.765 72 E CB 2.188 31.978 29.700 0.150 0.000 1.218 72 E HN 0.836 nan 8.360 nan 0.000 0.425 73 M N 4.022 123.789 119.600 0.277 0.000 2.035 73 M HA 0.343 4.823 4.480 -0.001 0.000 0.286 73 M C -0.753 175.622 176.300 0.125 0.000 0.907 73 M CA -0.558 54.871 55.300 0.214 0.000 0.935 73 M CB 1.796 34.574 32.600 0.296 0.000 1.557 73 M HN 0.186 nan 8.290 nan 0.000 0.426 74 K N 1.911 122.346 120.400 0.059 0.000 2.130 74 K HA 0.320 4.639 4.320 -0.001 0.000 0.268 74 K C -0.707 175.896 176.600 0.004 0.000 0.983 74 K CA -0.598 55.709 56.287 0.034 0.000 0.893 74 K CB 1.182 33.694 32.500 0.021 0.000 1.066 74 K HN 0.484 nan 8.250 nan 0.000 0.450 75 D N 2.621 123.033 120.400 0.020 0.000 2.377 75 D HA 0.231 4.871 4.640 -0.001 0.000 0.245 75 D C 0.103 176.410 176.300 0.012 0.000 1.196 75 D CA 0.016 54.027 54.000 0.019 0.000 0.962 75 D CB 0.755 41.580 40.800 0.042 0.000 1.127 75 D HN 0.525 nan 8.370 nan 0.000 0.471 76 I N -2.842 117.749 120.570 0.034 0.000 2.512 76 I HA 0.338 4.508 4.170 -0.001 0.000 0.287 76 I C -0.134 176.070 176.117 0.146 0.000 1.069 76 I CA -1.168 60.166 61.300 0.056 0.000 1.056 76 I CB 1.863 39.858 38.000 -0.008 0.000 1.229 76 I HN 0.067 nan 8.210 nan 0.000 0.429 77 K N 5.738 126.201 120.400 0.105 0.000 2.502 77 K HA -0.173 4.147 4.320 -0.001 0.000 0.268 77 K C -0.183 176.481 176.600 0.107 0.000 1.025 77 K CA 1.370 57.710 56.287 0.088 0.000 1.139 77 K CB 0.045 32.579 32.500 0.057 0.000 0.810 77 K HN 0.889 nan 8.250 nan 0.000 0.483 78 D N 1.720 122.135 120.400 0.025 0.000 2.716 78 D HA -0.237 4.403 4.640 -0.001 0.000 0.239 78 D C -1.326 174.816 176.300 -0.264 0.000 1.125 78 D CA 1.275 55.211 54.000 -0.106 0.000 0.681 78 D CB -1.008 39.687 40.800 -0.174 0.000 1.070 78 D HN 0.402 nan 8.370 nan 0.000 0.432 79 Y N -0.514 119.785 120.300 -0.002 0.000 2.521 79 Y HA 0.234 4.784 4.550 -0.000 0.000 0.332 79 Y C -0.287 175.617 175.900 0.005 0.000 1.121 79 Y CA -1.118 56.977 58.100 -0.008 0.000 1.037 79 Y CB 1.319 39.764 38.460 -0.025 0.000 1.330 79 Y HN -0.281 nan 8.280 nan 0.000 0.452 80 D N 4.921 125.452 120.400 0.218 0.000 2.312 80 D HA 0.279 4.919 4.640 -0.001 0.000 0.252 80 D C -2.689 173.684 176.300 0.122 0.000 1.150 80 D CA -1.237 52.857 54.000 0.156 0.000 0.870 80 D CB 0.918 41.799 40.800 0.134 0.000 1.153 80 D HN 0.032 nan 8.370 nan 0.000 0.457 81 P HA 0.284 nan 4.420 nan 0.000 0.269 81 P C -1.105 176.280 177.300 0.142 0.000 1.252 81 P CA 0.207 63.376 63.100 0.115 0.000 0.780 81 P CB 0.783 32.556 31.700 0.122 0.000 0.829 82 A N 3.220 126.094 122.820 0.089 0.000 2.566 82 A HA 0.335 4.655 4.320 -0.001 0.000 0.290 82 A C 0.083 177.763 177.584 0.159 0.000 1.071 82 A CA -0.464 51.635 52.037 0.104 0.000 0.658 82 A CB 0.640 19.568 19.000 -0.119 0.000 1.285 82 A HN 0.311 nan 8.150 nan 0.000 0.427 83 D N -0.208 120.307 120.400 0.191 0.000 2.346 83 D HA 0.393 5.033 4.640 -0.001 0.000 0.206 83 D C 0.889 177.239 176.300 0.084 0.000 1.001 83 D CA 1.964 56.026 54.000 0.103 0.000 0.871 83 D CB 0.867 41.695 40.800 0.047 0.000 0.943 83 D HN 1.458 nan 8.370 nan 0.000 0.518 84 G N 0.325 109.103 108.800 -0.035 0.000 2.381 84 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.672 84 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.672 84 G C -0.848 173.765 174.900 -0.477 0.000 1.324 84 G CA -0.845 44.161 45.100 -0.156 0.000 0.975 84 G HN 0.050 nan 8.290 nan 0.000 0.593 85 I N -0.048 120.278 120.570 -0.408 0.000 3.062 85 I HA 0.812 4.982 4.170 -0.001 0.000 0.318 85 I C 0.403 176.449 176.117 -0.118 0.000 1.026 85 I CA -1.111 59.941 61.300 -0.413 0.000 1.096 85 I CB 1.873 39.484 38.000 -0.648 0.000 1.348 85 I HN 0.641 nan 8.210 nan 0.000 0.543 86 I N 2.122 122.679 120.570 -0.021 0.000 2.710 86 I HA 0.271 4.441 4.170 -0.001 0.000 0.290 86 I C -1.834 174.442 176.117 0.265 0.000 1.318 86 I CA -0.505 60.891 61.300 0.159 0.000 1.045 86 I CB 2.067 40.089 38.000 0.037 0.000 1.307 86 I HN 0.413 nan 8.210 nan 0.000 0.424 87 F N 9.812 129.853 119.950 0.151 0.000 2.404 87 F HA 0.686 5.212 4.527 -0.001 0.000 0.354 87 F C -1.221 174.659 175.800 0.134 0.000 1.122 87 F CA -0.720 57.204 58.000 -0.127 0.000 1.080 87 F CB 0.813 39.713 39.000 -0.167 0.000 1.131 87 F HN 0.291 nan 8.300 nan 0.000 0.471 88 F N 5.506 125.024 119.950 -0.720 0.000 2.664 88 F HA 0.821 5.348 4.527 -0.000 0.000 0.317 88 F C -1.927 173.554 175.800 -0.532 0.000 1.108 88 F CA -2.114 55.605 58.000 -0.468 0.000 0.957 88 F CB 1.080 39.959 39.000 -0.200 0.000 1.365 88 F HN 0.227 nan 8.300 nan 0.000 0.475 89 I N 2.061 122.400 120.570 -0.385 0.000 2.436 89 I HA 0.803 4.973 4.170 -0.001 0.000 0.289 89 I C -0.462 175.559 176.117 -0.159 0.000 1.010 89 I CA -0.953 59.993 61.300 -0.589 0.000 1.098 89 I CB 1.467 39.146 38.000 -0.535 0.000 1.266 89 I HN 1.000 nan 8.210 nan 0.000 0.434 90 A N 6.825 129.502 122.820 -0.238 0.000 2.532 90 A HA 0.917 5.236 4.320 -0.001 0.000 0.290 90 A C -2.922 174.549 177.584 -0.189 0.000 1.143 90 A CA -1.884 50.117 52.037 -0.060 0.000 0.728 90 A CB 1.593 20.712 19.000 0.198 0.000 1.317 90 A HN 0.392 nan 8.150 nan 0.000 0.414 91 P HA 0.098 nan 4.420 nan 0.000 0.268 91 P C 0.578 177.796 177.300 -0.138 0.000 1.205 91 P CA 0.229 63.204 63.100 -0.210 0.000 0.771 91 P CB 0.480 32.023 31.700 -0.261 0.000 0.858 92 E N 2.213 122.338 120.200 -0.124 0.000 2.233 92 E HA -0.315 4.035 4.350 -0.001 0.000 0.199 92 E C 0.507 177.060 176.600 -0.078 0.000 1.004 92 E CA 2.026 58.365 56.400 -0.103 0.000 0.819 92 E CB -0.719 28.927 29.700 -0.091 0.000 0.738 92 E HN 0.562 nan 8.360 nan 0.000 0.478 93 D N 0.482 120.843 120.400 -0.066 0.000 2.340 93 D HA -0.057 4.583 4.640 -0.001 0.000 0.220 93 D C 0.424 176.703 176.300 -0.036 0.000 1.039 93 D CA 0.250 54.222 54.000 -0.047 0.000 0.866 93 D CB 0.023 40.802 40.800 -0.035 0.000 0.913 93 D HN -0.010 nan 8.370 nan 0.000 0.523 94 T N 1.142 115.674 114.554 -0.038 0.000 2.656 94 T HA -0.115 4.235 4.350 -0.001 0.000 0.258 94 T C -0.083 174.609 174.700 -0.013 0.000 1.020 94 T CA 0.122 62.214 62.100 -0.014 0.000 1.191 94 T CB 0.039 68.926 68.868 0.033 0.000 1.004 94 T HN 0.104 nan 8.240 nan 0.000 0.498 95 Q N 3.619 123.407 119.800 -0.021 0.000 2.205 95 Q HA 0.408 4.747 4.340 -0.001 0.000 0.249 95 Q C 0.320 176.292 176.000 -0.047 0.000 0.948 95 Q CA -0.715 55.071 55.803 -0.027 0.000 0.895 95 Q CB 1.722 30.446 28.738 -0.023 0.000 1.249 95 Q HN 0.826 nan 8.270 nan 0.000 0.458 96 I N 2.981 123.522 120.570 -0.049 0.000 2.452 96 I HA 0.150 4.319 4.170 -0.001 0.000 0.287 96 I C -1.940 174.126 176.117 -0.084 0.000 1.079 96 I CA -1.565 59.688 61.300 -0.079 0.000 1.387 96 I CB 0.869 38.833 38.000 -0.060 0.000 1.404 96 I HN 0.327 nan 8.210 nan 0.000 0.522 97 P HA -0.031 nan 4.420 nan 0.000 0.269 97 P C -0.872 176.383 177.300 -0.075 0.000 1.205 97 P CA -0.166 62.872 63.100 -0.104 0.000 0.780 97 P CB 0.373 31.980 31.700 -0.156 0.000 0.858 98 A N 2.180 124.969 122.820 -0.052 0.000 2.524 98 A HA 0.418 4.738 4.320 -0.001 0.000 0.250 98 A C 1.071 178.632 177.584 -0.038 0.000 1.078 98 A CA 0.371 52.387 52.037 -0.035 0.000 0.761 98 A CB -0.669 18.320 19.000 -0.019 0.000 1.012 98 A HN 0.645 nan 8.150 nan 0.000 0.500 99 G N 1.920 110.700 108.800 -0.034 0.000 2.484 99 G HA2 0.436 4.396 3.960 -0.001 0.000 0.235 99 G HA3 0.436 4.396 3.960 -0.001 0.000 0.235 99 G C 0.198 175.087 174.900 -0.018 0.000 1.282 99 G CA 0.397 45.478 45.100 -0.033 0.000 0.857 99 G HN 0.836 nan 8.290 nan 0.000 0.571 100 S N -0.472 115.222 115.700 -0.011 0.000 2.740 100 S HA 0.596 5.065 4.470 -0.001 0.000 0.300 100 S C 0.868 175.473 174.600 0.008 0.000 1.147 100 S CA -0.123 58.082 58.200 0.008 0.000 0.871 100 S CB 1.695 64.913 63.200 0.030 0.000 1.173 100 S HN 0.788 nan 8.310 nan 0.000 0.510 101 I N -0.898 119.682 120.570 0.017 0.000 4.083 101 I HA 0.461 4.630 4.170 -0.001 0.000 0.240 101 I C 1.812 177.934 176.117 0.008 0.000 1.088 101 I CA 0.525 61.830 61.300 0.009 0.000 1.651 101 I CB -0.839 37.165 38.000 0.007 0.000 1.573 101 I HN 0.728 nan 8.210 nan 0.000 0.451 102 G N 1.284 110.092 108.800 0.014 0.000 2.422 102 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.218 102 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.218 102 G C 1.122 176.031 174.900 0.016 0.000 1.146 102 G CA 0.560 45.665 45.100 0.009 0.000 0.769 102 G HN 0.697 nan 8.290 nan 0.000 0.547 103 G N -0.570 108.261 108.800 0.053 0.000 3.168 103 G HA2 0.383 4.343 3.960 -0.001 0.000 0.238 103 G HA3 0.383 4.343 3.960 -0.001 0.000 0.238 103 G C 0.515 175.493 174.900 0.131 0.000 1.256 103 G CA 0.336 45.509 45.100 0.122 0.000 0.872 103 G HN 1.040 nan 8.290 nan 0.000 0.609 104 G N -1.229 107.731 108.800 0.266 0.000 4.184 104 G HA2 0.429 4.389 3.960 -0.001 0.000 0.282 104 G HA3 0.429 4.389 3.960 -0.001 0.000 0.282 104 G C 0.620 175.584 174.900 0.108 0.000 1.223 104 G CA 0.642 45.858 45.100 0.193 0.000 0.773 104 G HN 1.035 nan 8.290 nan 0.000 0.519 105 T N -1.063 113.487 114.554 -0.005 0.000 3.129 105 T HA 0.142 4.492 4.350 -0.001 0.000 0.251 105 T C 1.672 176.248 174.700 -0.207 0.000 1.117 105 T CA 0.024 62.023 62.100 -0.168 0.000 1.034 105 T CB -0.173 68.616 68.868 -0.132 0.000 0.968 105 T HN 0.644 nan 8.240 nan 0.000 0.526 106 L N 0.346 121.482 121.223 -0.144 0.000 4.312 106 L HA -0.263 4.077 4.340 -0.001 0.000 0.427 106 L C 1.437 178.145 176.870 -0.270 0.000 1.149 106 L CA 0.577 55.307 54.840 -0.183 0.000 0.978 106 L CB -2.219 39.730 42.059 -0.182 0.000 1.963 106 L HN 0.715 nan 8.230 nan 0.000 0.970 107 G N -0.655 107.993 108.800 -0.253 0.000 2.160 107 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.251 107 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.251 107 G C 0.417 175.041 174.900 -0.461 0.000 1.008 107 G CA 0.634 45.559 45.100 -0.292 0.000 0.724 107 G HN 1.156 nan 8.290 nan 0.000 0.514 108 V N -3.339 116.240 119.914 -0.558 0.000 3.372 108 V HA 0.723 4.843 4.120 -0.001 0.000 0.304 108 V C 0.494 176.227 176.094 -0.602 0.000 1.530 108 V CA 1.038 62.846 62.300 -0.820 0.000 1.080 108 V CB 0.075 30.988 31.823 -1.518 0.000 0.929 108 V HN 1.583 nan 8.190 nan 0.000 0.455 109 S N 0.261 115.760 115.700 -0.335 0.000 2.671 109 S HA 0.721 5.191 4.470 -0.001 0.000 0.277 109 S C -0.933 173.616 174.600 -0.085 0.000 1.165 109 S CA -0.136 57.981 58.200 -0.140 0.000 0.822 109 S CB 2.026 65.171 63.200 -0.091 0.000 1.150 109 S HN 0.480 nan 8.310 nan 0.000 0.479 110 D N 0.180 120.569 120.400 -0.019 0.000 2.447 110 D HA 0.348 4.988 4.640 -0.001 0.000 0.265 110 D C 1.234 177.563 176.300 0.049 0.000 1.250 110 D CA -0.247 53.759 54.000 0.010 0.000 1.046 110 D CB -0.724 40.094 40.800 0.030 0.000 1.095 110 D HN 0.474 nan 8.370 nan 0.000 0.555 111 T N -0.916 113.683 114.554 0.074 0.000 2.803 111 T HA -0.141 4.209 4.350 -0.001 0.000 0.269 111 T C 1.424 176.258 174.700 0.224 0.000 1.052 111 T CA 1.007 63.185 62.100 0.131 0.000 1.136 111 T CB -0.159 68.760 68.868 0.084 0.000 0.864 111 T HN 0.309 nan 8.240 nan 0.000 0.467 112 K N 0.702 121.204 120.400 0.170 0.000 2.217 112 K HA 0.140 4.459 4.320 -0.001 0.000 0.202 112 K C 1.910 178.693 176.600 0.305 0.000 1.051 112 K CA 0.899 57.312 56.287 0.210 0.000 0.952 112 K CB -0.508 32.063 32.500 0.117 0.000 0.736 112 K HN 0.563 nan 8.250 nan 0.000 0.453 113 G N 0.320 109.202 108.800 0.136 0.000 2.163 113 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.213 113 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.213 113 G C 0.215 175.114 174.900 -0.002 0.000 0.991 113 G CA 0.096 45.135 45.100 -0.101 0.000 0.653 113 G HN 0.574 nan 8.290 nan 0.000 0.518 114 A N -0.444 122.409 122.820 0.055 0.000 2.264 114 A HA 1.068 5.388 4.320 -0.001 0.000 0.304 114 A C 0.775 178.443 177.584 0.140 0.000 1.100 114 A CA 0.392 52.477 52.037 0.080 0.000 0.839 114 A CB 1.523 20.556 19.000 0.055 0.000 1.121 114 A HN 2.169 nan 8.150 nan 0.000 0.496 115 G N -1.163 107.753 108.800 0.194 0.000 2.361 115 G HA2 0.410 4.370 3.960 -0.001 0.000 0.299 115 G HA3 0.410 4.370 3.960 -0.001 0.000 0.299 115 G C -1.448 173.664 174.900 0.353 0.000 1.544 115 G CA -0.717 44.573 45.100 0.316 0.000 0.860 115 G HN 1.072 nan 8.290 nan 0.000 0.610 116 H N 0.403 119.623 119.070 0.250 0.000 2.724 116 H HA 0.648 5.204 4.556 -0.001 0.000 0.278 116 H C -0.373 175.116 175.328 0.268 0.000 1.159 116 H CA -0.789 55.343 56.048 0.139 0.000 1.254 116 H CB 0.147 29.956 29.762 0.079 0.000 1.412 116 H HN 0.667 nan 8.280 nan 0.000 0.488 117 F N 1.782 121.860 119.950 0.214 0.000 2.900 117 F HA 0.498 5.025 4.527 -0.000 0.000 0.321 117 F C -2.492 173.373 175.800 0.107 0.000 1.160 117 F CA -1.117 56.948 58.000 0.110 0.000 0.890 117 F CB 0.579 39.623 39.000 0.074 0.000 1.334 117 F HN 0.006 nan 8.300 nan 0.000 0.459 118 V N 1.048 121.021 119.914 0.097 0.000 2.623 118 V HA 0.921 5.040 4.120 -0.001 0.000 0.304 118 V C -0.171 176.070 176.094 0.244 0.000 1.054 118 V CA 0.046 62.361 62.300 0.025 0.000 0.882 118 V CB 1.151 32.996 31.823 0.035 0.000 1.002 118 V HN 1.429 nan 8.190 nan 0.000 0.424 119 G N 2.578 111.551 108.800 0.289 0.000 2.649 119 G HA2 0.645 4.605 3.960 -0.001 0.000 0.290 119 G HA3 0.645 4.605 3.960 -0.001 0.000 0.290 119 G C -1.989 173.098 174.900 0.313 0.000 1.426 119 G CA -0.565 44.730 45.100 0.324 0.000 0.794 119 G HN 0.496 nan 8.290 nan 0.000 0.483 120 V N 1.024 121.168 119.914 0.384 0.000 2.417 120 V HA 0.515 4.635 4.120 -0.001 0.000 0.291 120 V C -0.034 176.236 176.094 0.294 0.000 1.024 120 V CA -0.596 61.904 62.300 0.335 0.000 0.861 120 V CB 1.150 33.277 31.823 0.507 0.000 0.985 120 V HN 0.933 nan 8.190 nan 0.000 0.436 121 E N 3.926 124.172 120.200 0.077 0.000 2.221 121 E HA 0.614 4.963 4.350 -0.001 0.000 0.268 121 E C -1.506 174.948 176.600 -0.244 0.000 0.933 121 E CA -0.731 55.707 56.400 0.063 0.000 0.809 121 E CB 1.882 31.617 29.700 0.059 0.000 1.190 121 E HN 0.452 nan 8.360 nan 0.000 0.406 122 F N 1.390 121.301 119.950 -0.064 0.000 2.471 122 F HA 0.201 4.727 4.527 -0.001 0.000 0.318 122 F C -0.176 175.637 175.800 0.022 0.000 1.308 122 F CA -0.937 57.008 58.000 -0.091 0.000 1.162 122 F CB 0.927 39.789 39.000 -0.230 0.000 1.383 122 F HN 0.457 nan 8.300 nan 0.000 0.552 123 D N 1.261 121.649 120.400 -0.019 0.000 2.348 123 D HA 0.082 4.722 4.640 -0.001 0.000 0.253 123 D C 1.008 177.322 176.300 0.022 0.000 1.161 123 D CA 0.286 54.225 54.000 -0.102 0.000 0.876 123 D CB 1.358 41.887 40.800 -0.452 0.000 1.160 123 D HN 0.442 nan 8.370 nan 0.000 0.459 124 T N 1.097 115.749 114.554 0.164 0.000 3.132 124 T HA 0.175 4.525 4.350 -0.001 0.000 0.274 124 T C -0.174 174.685 174.700 0.266 0.000 1.011 124 T CA -0.538 61.682 62.100 0.200 0.000 0.899 124 T CB -0.411 68.580 68.868 0.205 0.000 1.089 124 T HN 0.339 nan 8.240 nan 0.000 0.543 125 Y N 1.037 121.422 120.300 0.141 0.000 2.358 125 Y HA 0.580 5.129 4.550 -0.001 0.000 0.324 125 Y C -0.692 175.321 175.900 0.188 0.000 1.123 125 Y CA -1.229 56.959 58.100 0.146 0.000 1.067 125 Y CB 1.846 40.380 38.460 0.123 0.000 1.230 125 Y HN 0.097 nan 8.280 nan 0.000 0.429 126 S N 4.170 119.686 115.700 -0.307 0.000 2.565 126 S HA 0.444 4.913 4.470 -0.001 0.000 0.276 126 S C -1.053 173.416 174.600 -0.218 0.000 1.326 126 S CA -0.326 57.781 58.200 -0.155 0.000 1.045 126 S CB -0.109 63.000 63.200 -0.152 0.000 0.918 126 S HN 0.673 nan 8.310 nan 0.000 0.505 127 N N 2.309 121.036 118.700 0.045 0.000 2.576 127 N HA 0.210 4.949 4.740 -0.001 0.000 0.269 127 N C 0.653 176.159 175.510 -0.008 0.000 1.058 127 N CA -0.559 52.534 53.050 0.072 0.000 0.860 127 N CB 1.620 40.221 38.487 0.191 0.000 1.249 127 N HN 0.485 nan 8.380 nan 0.000 0.525 128 S N 1.275 116.948 115.700 -0.045 0.000 2.407 128 S HA -0.340 4.129 4.470 -0.001 0.000 0.235 128 S C 1.477 176.028 174.600 -0.082 0.000 1.036 128 S CA 1.324 59.494 58.200 -0.050 0.000 1.013 128 S CB -0.360 62.811 63.200 -0.048 0.000 0.820 128 S HN 0.699 nan 8.310 nan 0.000 0.476 129 E N 0.599 120.689 120.200 -0.183 0.000 2.265 129 E HA -0.191 4.159 4.350 -0.001 0.000 0.196 129 E C 0.452 176.817 176.600 -0.392 0.000 0.996 129 E CA 1.146 57.326 56.400 -0.366 0.000 0.832 129 E CB -0.511 28.819 29.700 -0.616 0.000 0.756 129 E HN 0.818 nan 8.360 nan 0.000 0.491 130 Y N 0.081 120.413 120.300 0.054 0.000 2.707 130 Y HA 0.297 4.846 4.550 -0.000 0.000 0.249 130 Y C -0.021 175.903 175.900 0.040 0.000 1.166 130 Y CA -0.765 57.369 58.100 0.056 0.000 1.184 130 Y CB 0.117 38.627 38.460 0.083 0.000 1.240 130 Y HN -0.101 nan 8.280 nan 0.000 0.547 131 N N -0.409 118.360 118.700 0.116 0.000 2.878 131 N HA -0.215 4.525 4.740 -0.001 0.000 0.247 131 N C -1.083 174.437 175.510 0.017 0.000 1.021 131 N CA 1.118 54.200 53.050 0.054 0.000 0.873 131 N CB -1.415 37.105 38.487 0.055 0.000 1.128 131 N HN 0.333 nan 8.380 nan 0.000 0.571 132 D N 0.989 121.419 120.400 0.050 0.000 2.662 132 D HA 0.040 4.679 4.640 -0.001 0.000 0.233 132 D C -2.038 174.171 176.300 -0.153 0.000 1.129 132 D CA -0.114 53.865 54.000 -0.035 0.000 0.851 132 D CB 0.396 41.265 40.800 0.115 0.000 1.152 132 D HN 0.213 nan 8.370 nan 0.000 0.507 133 P HA -0.043 nan 4.420 nan 0.000 0.269 133 P C -1.642 175.589 177.300 -0.115 0.000 1.211 133 P CA -0.856 62.114 63.100 -0.217 0.000 0.781 133 P CB 0.253 31.782 31.700 -0.285 0.000 0.877 134 P HA -0.208 nan 4.420 nan 0.000 0.218 134 P C 0.490 177.785 177.300 -0.009 0.000 1.152 134 P CA 2.107 65.186 63.100 -0.034 0.000 0.857 134 P CB -0.267 31.420 31.700 -0.022 0.000 0.787 135 T N -4.754 109.821 114.554 0.034 0.000 2.742 135 T HA 0.371 4.721 4.350 -0.001 0.000 0.282 135 T C -0.758 174.085 174.700 0.239 0.000 1.025 135 T CA -0.933 61.219 62.100 0.088 0.000 1.020 135 T CB 0.510 69.412 68.868 0.057 0.000 1.317 135 T HN -0.277 nan 8.240 nan 0.000 0.538 136 D N 2.126 122.642 120.400 0.194 0.000 2.571 136 D HA 0.277 4.916 4.640 -0.001 0.000 0.231 136 D C 0.355 176.893 176.300 0.396 0.000 1.133 136 D CA 1.091 55.233 54.000 0.236 0.000 0.862 136 D CB 0.022 40.831 40.800 0.016 0.000 1.179 136 D HN 0.775 nan 8.370 nan 0.000 0.474 137 H N -1.811 117.448 119.070 0.315 0.000 2.990 137 H HA 0.637 5.193 4.556 -0.001 0.000 0.336 137 H C -1.531 173.951 175.328 0.257 0.000 1.306 137 H CA -1.121 55.104 56.048 0.295 0.000 1.118 137 H CB 0.104 29.962 29.762 0.160 0.000 1.856 137 H HN 0.129 nan 8.280 nan 0.000 0.538 138 V N 0.488 120.485 119.914 0.138 0.000 2.540 138 V HA 0.688 4.808 4.120 -0.001 0.000 0.302 138 V C 0.533 176.600 176.094 -0.045 0.000 1.035 138 V CA -0.008 62.156 62.300 -0.227 0.000 0.873 138 V CB 1.300 32.865 31.823 -0.431 0.000 0.992 138 V HN 1.096 nan 8.190 nan 0.000 0.428 139 G N 3.591 112.354 108.800 -0.062 0.000 2.818 139 G HA2 0.764 4.723 3.960 -0.001 0.000 0.286 139 G HA3 0.764 4.723 3.960 -0.001 0.000 0.286 139 G C -1.366 173.562 174.900 0.048 0.000 1.364 139 G CA -0.617 44.520 45.100 0.063 0.000 0.938 139 G HN 0.432 nan 8.290 nan 0.000 0.490 140 I N 1.741 122.360 120.570 0.083 0.000 2.495 140 I HA 0.260 4.430 4.170 -0.001 0.000 0.277 140 I C -1.188 174.984 176.117 0.090 0.000 1.045 140 I CA -0.698 60.663 61.300 0.101 0.000 1.135 140 I CB 0.830 38.885 38.000 0.091 0.000 1.241 140 I HN 0.306 nan 8.210 nan 0.000 0.469 141 D N 5.160 125.628 120.400 0.113 0.000 2.256 141 D HA 0.452 5.092 4.640 -0.001 0.000 0.250 141 D C -0.138 176.115 176.300 -0.080 0.000 1.093 141 D CA -0.005 54.032 54.000 0.062 0.000 0.882 141 D CB 2.278 43.207 40.800 0.214 0.000 1.185 141 D HN 0.115 nan 8.370 nan 0.000 0.437 142 V N 3.610 123.408 119.914 -0.194 0.000 2.439 142 V HA 0.237 4.357 4.120 -0.001 0.000 0.277 142 V C -0.077 175.777 176.094 -0.400 0.000 1.008 142 V CA -0.915 61.222 62.300 -0.272 0.000 0.846 142 V CB 0.707 32.461 31.823 -0.115 0.000 1.031 142 V HN 0.612 nan 8.190 nan 0.000 0.441 143 N N 1.459 119.676 118.700 -0.805 0.000 2.753 143 N HA -0.184 4.555 4.740 -0.001 0.000 0.251 143 N C 0.054 175.367 175.510 -0.327 0.000 1.097 143 N CA 1.643 54.312 53.050 -0.635 0.000 0.786 143 N CB -0.625 37.692 38.487 -0.284 0.000 1.137 143 N HN 0.854 nan 8.380 nan 0.000 0.566 144 S N -1.082 114.444 115.700 -0.290 0.000 2.563 144 S HA 0.368 4.838 4.470 -0.001 0.000 0.279 144 S C 0.738 175.395 174.600 0.094 0.000 1.155 144 S CA -0.194 58.003 58.200 -0.004 0.000 0.928 144 S CB 1.254 64.440 63.200 -0.022 0.000 1.107 144 S HN 0.285 nan 8.310 nan 0.000 0.462 145 V N 0.511 120.467 119.914 0.070 0.000 3.241 145 V HA 0.209 4.328 4.120 -0.001 0.000 0.269 145 V C 0.766 176.871 176.094 0.019 0.000 1.151 145 V CA 1.405 63.699 62.300 -0.010 0.000 1.158 145 V CB -0.555 31.080 31.823 -0.314 0.000 0.764 145 V HN 0.797 nan 8.190 nan 0.000 0.508 146 D N 1.985 122.414 120.400 0.047 0.000 2.517 146 D HA 0.166 4.806 4.640 -0.001 0.000 0.220 146 D C 0.222 176.566 176.300 0.073 0.000 1.158 146 D CA 0.184 54.243 54.000 0.098 0.000 0.992 146 D CB 0.078 40.941 40.800 0.106 0.000 1.058 146 D HN 0.464 nan 8.370 nan 0.000 0.516 147 S N 1.215 116.970 115.700 0.092 0.000 2.711 147 S HA -0.083 4.386 4.470 -0.001 0.000 0.320 147 S C 1.889 176.520 174.600 0.051 0.000 1.240 147 S CA -0.524 57.726 58.200 0.083 0.000 1.034 147 S CB 1.295 64.567 63.200 0.120 0.000 0.741 147 S HN 0.330 nan 8.310 nan 0.000 0.496 148 V N 3.018 122.955 119.914 0.039 0.000 2.307 148 V HA -0.034 4.086 4.120 -0.001 0.000 0.245 148 V C 1.116 177.228 176.094 0.030 0.000 1.045 148 V CA 1.615 63.930 62.300 0.025 0.000 1.024 148 V CB -0.292 31.543 31.823 0.019 0.000 0.651 148 V HN 0.756 nan 8.190 nan 0.000 0.449 149 K N -0.070 120.355 120.400 0.042 0.000 2.477 149 K HA 0.518 4.838 4.320 -0.001 0.000 0.255 149 K C -1.075 175.560 176.600 0.057 0.000 0.952 149 K CA -0.285 56.026 56.287 0.041 0.000 0.826 149 K CB 2.414 34.937 32.500 0.038 0.000 1.331 149 K HN 0.327 nan 8.250 nan 0.000 0.437 150 T N -1.401 113.186 114.554 0.054 0.000 2.883 150 T HA 0.564 4.914 4.350 -0.001 0.000 0.301 150 T C -1.467 173.280 174.700 0.079 0.000 1.158 150 T CA -0.793 61.358 62.100 0.084 0.000 1.007 150 T CB 1.675 70.586 68.868 0.071 0.000 1.186 150 T HN 0.307 nan 8.240 nan 0.000 0.499 151 V N 1.929 121.912 119.914 0.116 0.000 2.760 151 V HA 0.634 4.754 4.120 -0.001 0.000 0.309 151 V C -2.820 173.385 176.094 0.185 0.000 1.077 151 V CA -2.462 59.907 62.300 0.115 0.000 0.910 151 V CB 2.387 34.262 31.823 0.088 0.000 1.008 151 V HN 0.876 nan 8.190 nan 0.000 0.424 152 P HA 0.162 nan 4.420 nan 0.000 0.263 152 P C -1.549 175.927 177.300 0.293 0.000 1.195 152 P CA 0.514 63.735 63.100 0.202 0.000 0.762 152 P CB 0.172 31.948 31.700 0.126 0.000 0.799 153 W N 4.232 125.598 121.300 0.111 0.000 3.032 153 W HA 0.577 5.237 4.660 -0.000 0.000 0.341 153 W C -1.584 175.003 176.519 0.114 0.000 1.202 153 W CA -0.781 56.629 57.345 0.108 0.000 1.132 153 W CB 1.471 30.998 29.460 0.112 0.000 1.465 153 W HN 0.146 nan 8.180 nan 0.000 0.576 154 N N 1.885 120.047 118.700 -0.898 0.000 2.480 154 N HA 0.328 5.068 4.740 -0.001 0.000 0.289 154 N C -1.778 172.978 175.510 -1.257 0.000 1.073 154 N CA -0.270 52.309 53.050 -0.785 0.000 0.885 154 N CB 2.009 40.297 38.487 -0.332 0.000 1.421 154 N HN 0.307 nan 8.380 nan 0.000 0.503 155 S N 2.432 117.493 115.700 -1.064 0.000 2.489 155 S HA 0.467 4.937 4.470 -0.001 0.000 0.277 155 S C -0.682 173.758 174.600 -0.265 0.000 1.230 155 S CA -0.421 57.324 58.200 -0.758 0.000 1.053 155 S CB 0.231 63.202 63.200 -0.382 0.000 0.955 155 S HN 0.332 nan 8.310 nan 0.000 0.488 156 V N 5.072 124.922 119.914 -0.107 0.000 2.357 156 V HA 0.359 4.479 4.120 -0.001 0.000 0.284 156 V C 0.467 176.588 176.094 0.044 0.000 1.018 156 V CA -0.739 61.547 62.300 -0.024 0.000 0.841 156 V CB 1.525 33.342 31.823 -0.010 0.000 0.991 156 V HN 0.934 nan 8.190 nan 0.000 0.437 157 S N 4.111 119.834 115.700 0.039 0.000 2.546 157 S HA 0.351 4.821 4.470 -0.001 0.000 0.290 157 S C 1.370 176.004 174.600 0.056 0.000 1.290 157 S CA 0.925 59.158 58.200 0.056 0.000 1.069 157 S CB 0.118 63.343 63.200 0.040 0.000 0.846 157 S HN 1.992 nan 8.310 nan 0.000 0.495 158 G N 2.737 111.577 108.800 0.068 0.000 2.155 158 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.257 158 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.257 158 G C 0.132 175.068 174.900 0.060 0.000 0.983 158 G CA 0.225 45.359 45.100 0.058 0.000 0.676 158 G HN 1.398 nan 8.290 nan 0.000 0.528 159 A N -0.404 122.462 122.820 0.078 0.000 2.305 159 A HA 0.784 5.103 4.320 -0.001 0.000 0.322 159 A C 0.242 177.864 177.584 0.064 0.000 1.187 159 A CA -0.284 51.793 52.037 0.066 0.000 0.825 159 A CB 1.760 20.803 19.000 0.071 0.000 1.164 159 A HN 1.031 nan 8.150 nan 0.000 0.498 160 V N 3.385 123.314 119.914 0.024 0.000 2.488 160 V HA 0.287 4.407 4.120 -0.001 0.000 0.277 160 V C 0.035 176.068 176.094 -0.103 0.000 1.046 160 V CA -0.052 62.233 62.300 -0.024 0.000 0.986 160 V CB 1.119 32.934 31.823 -0.013 0.000 0.989 160 V HN 0.614 nan 8.190 nan 0.000 0.475 161 V N 5.949 125.684 119.914 -0.299 0.000 2.581 161 V HA 0.480 4.600 4.120 -0.001 0.000 0.303 161 V C 0.006 175.824 176.094 -0.460 0.000 1.041 161 V CA -1.047 60.996 62.300 -0.428 0.000 0.907 161 V CB 1.843 33.184 31.823 -0.804 0.000 0.994 161 V HN 0.778 nan 8.190 nan 0.000 0.442 162 K N 2.825 123.053 120.400 -0.287 0.000 2.206 162 K HA 0.777 5.097 4.320 -0.001 0.000 0.264 162 K C -1.465 174.960 176.600 -0.290 0.000 0.967 162 K CA -0.635 55.504 56.287 -0.245 0.000 0.844 162 K CB 2.276 34.693 32.500 -0.139 0.000 1.099 162 K HN 0.436 nan 8.250 nan 0.000 0.441 163 V N 2.277 121.934 119.914 -0.428 0.000 2.525 163 V HA 0.277 4.397 4.120 -0.001 0.000 0.299 163 V C -0.603 175.145 176.094 -0.578 0.000 1.034 163 V CA -0.770 61.219 62.300 -0.517 0.000 0.863 163 V CB 2.032 33.397 31.823 -0.765 0.000 0.999 163 V HN 0.766 nan 8.190 nan 0.000 0.423 164 T N 4.445 118.816 114.554 -0.306 0.000 2.770 164 T HA 0.626 4.975 4.350 -0.001 0.000 0.283 164 T C -0.407 174.215 174.700 -0.130 0.000 0.988 164 T CA -0.356 61.613 62.100 -0.218 0.000 0.957 164 T CB 1.538 70.330 68.868 -0.128 0.000 0.930 164 T HN 0.360 nan 8.240 nan 0.000 0.443 165 V N 5.150 125.013 119.914 -0.084 0.000 2.555 165 V HA 0.605 4.725 4.120 -0.001 0.000 0.302 165 V C -0.285 175.851 176.094 0.069 0.000 1.038 165 V CA -0.820 61.523 62.300 0.071 0.000 0.887 165 V CB 1.703 33.676 31.823 0.251 0.000 0.991 165 V HN 0.797 nan 8.190 nan 0.000 0.434 166 I N 4.065 124.647 120.570 0.021 0.000 2.533 166 I HA 0.443 4.613 4.170 -0.001 0.000 0.290 166 I C -1.657 174.364 176.117 -0.161 0.000 1.056 166 I CA -0.736 60.515 61.300 -0.082 0.000 1.057 166 I CB 2.361 40.310 38.000 -0.085 0.000 1.240 166 I HN 0.637 nan 8.210 nan 0.000 0.423 167 Y N 4.812 124.817 120.300 -0.492 0.000 2.331 167 Y HA 0.380 4.930 4.550 -0.000 0.000 0.334 167 Y C -0.756 174.955 175.900 -0.315 0.000 0.960 167 Y CA -0.687 57.097 58.100 -0.527 0.000 1.130 167 Y CB 1.449 39.238 38.460 -1.118 0.000 1.164 167 Y HN 0.486 nan 8.280 nan 0.000 0.458 168 D N 2.675 122.660 120.400 -0.691 0.000 2.280 168 D HA 0.158 4.798 4.640 -0.001 0.000 0.243 168 D C 0.985 177.038 176.300 -0.412 0.000 1.129 168 D CA 0.380 54.133 54.000 -0.411 0.000 0.848 168 D CB 1.520 42.135 40.800 -0.309 0.000 1.107 168 D HN 0.614 nan 8.370 nan 0.000 0.471 169 S N 2.180 117.821 115.700 -0.098 0.000 2.359 169 S HA -0.253 4.217 4.470 -0.001 0.000 0.224 169 S C 1.799 176.397 174.600 -0.002 0.000 1.035 169 S CA 1.654 59.888 58.200 0.056 0.000 1.018 169 S CB -0.562 62.692 63.200 0.090 0.000 0.876 169 S HN 0.493 nan 8.310 nan 0.000 0.448 170 S N 2.516 118.184 115.700 -0.052 0.000 2.317 170 S HA -0.101 4.369 4.470 -0.001 0.000 0.212 170 S C 2.255 176.805 174.600 -0.084 0.000 1.030 170 S CA 1.385 59.557 58.200 -0.047 0.000 0.970 170 S CB -1.965 61.210 63.200 -0.041 0.000 0.928 170 S HN 0.813 nan 8.310 nan 0.000 0.451 171 T N 0.139 114.620 114.554 -0.121 0.000 3.052 171 T HA -0.027 4.322 4.350 -0.001 0.000 0.270 171 T C 0.616 175.210 174.700 -0.177 0.000 1.147 171 T CA 1.123 63.144 62.100 -0.132 0.000 1.089 171 T CB -1.129 67.657 68.868 -0.136 0.000 0.875 171 T HN 0.578 nan 8.240 nan 0.000 0.541 172 K N 1.019 121.265 120.400 -0.256 0.000 3.012 172 K HA -0.132 4.188 4.320 -0.001 0.000 0.259 172 K C -0.678 175.689 176.600 -0.388 0.000 0.989 172 K CA 0.815 56.921 56.287 -0.301 0.000 0.728 172 K CB -2.428 30.051 32.500 -0.035 0.000 1.260 172 K HN 0.515 nan 8.250 nan 0.000 0.480 173 T N 1.464 115.700 114.554 -0.530 0.000 2.743 173 T HA 0.358 4.707 4.350 -0.001 0.000 0.292 173 T C -0.252 174.235 174.700 -0.354 0.000 0.972 173 T CA -0.740 61.164 62.100 -0.327 0.000 0.967 173 T CB 1.045 69.784 68.868 -0.214 0.000 0.926 173 T HN 0.179 nan 8.240 nan 0.000 0.459 174 L N 4.167 125.346 121.223 -0.073 0.000 2.261 174 L HA 0.530 4.870 4.340 -0.001 0.000 0.289 174 L C -0.361 176.549 176.870 0.066 0.000 1.059 174 L CA 0.165 55.077 54.840 0.119 0.000 0.816 174 L CB 0.557 42.806 42.059 0.316 0.000 1.191 174 L HN 0.494 nan 8.230 nan 0.000 0.431 175 S N 4.366 120.088 115.700 0.037 0.000 2.596 175 S HA 0.654 5.124 4.470 -0.001 0.000 0.318 175 S C -0.443 174.190 174.600 0.056 0.000 1.097 175 S CA -0.614 57.602 58.200 0.027 0.000 1.080 175 S CB 1.466 64.653 63.200 -0.022 0.000 0.991 175 S HN 0.405 nan 8.310 nan 0.000 0.471 176 V N 2.016 121.972 119.914 0.070 0.000 2.713 176 V HA 0.906 5.025 4.120 -0.001 0.000 0.307 176 V C 0.085 176.195 176.094 0.027 0.000 1.052 176 V CA -0.737 61.608 62.300 0.074 0.000 0.967 176 V CB 1.657 33.544 31.823 0.107 0.000 1.019 176 V HN 0.957 nan 8.190 nan 0.000 0.459 177 A N 2.972 125.799 122.820 0.011 0.000 2.530 177 A HA 0.691 5.010 4.320 -0.001 0.000 0.279 177 A C -1.108 176.468 177.584 -0.014 0.000 1.109 177 A CA -0.381 51.653 52.037 -0.006 0.000 0.763 177 A CB 1.270 20.257 19.000 -0.021 0.000 1.257 177 A HN 0.586 nan 8.150 nan 0.000 0.424 178 V N 2.575 122.493 119.914 0.007 0.000 2.383 178 V HA 0.424 4.544 4.120 -0.001 0.000 0.275 178 V C 0.314 176.428 176.094 0.035 0.000 1.036 178 V CA -0.056 62.251 62.300 0.012 0.000 0.889 178 V CB 1.331 33.128 31.823 -0.043 0.000 0.985 178 V HN 0.829 nan 8.190 nan 0.000 0.459 179 T N 5.669 120.223 114.554 -0.000 0.000 2.743 179 T HA 0.335 4.684 4.350 -0.001 0.000 0.292 179 T C 0.181 174.915 174.700 0.056 0.000 0.972 179 T CA -0.452 61.661 62.100 0.021 0.000 0.967 179 T CB 0.211 69.065 68.868 -0.023 0.000 0.926 179 T HN 0.614 nan 8.240 nan 0.000 0.459 180 N N 2.198 120.970 118.700 0.119 0.000 2.434 180 N HA 0.111 4.851 4.740 -0.001 0.000 0.266 180 N C 1.034 176.590 175.510 0.076 0.000 1.223 180 N CA -0.506 52.633 53.050 0.148 0.000 0.972 180 N CB 1.047 39.652 38.487 0.197 0.000 1.207 180 N HN 0.556 nan 8.380 nan 0.000 0.525 181 D N 0.462 120.904 120.400 0.070 0.000 2.104 181 D HA -0.167 4.472 4.640 -0.001 0.000 0.194 181 D C 1.550 177.871 176.300 0.035 0.000 0.994 181 D CA 1.516 55.540 54.000 0.041 0.000 0.830 181 D CB -0.104 40.719 40.800 0.039 0.000 0.959 181 D HN 0.713 nan 8.370 nan 0.000 0.452 182 N N -1.870 116.854 118.700 0.040 0.000 2.364 182 N HA -0.060 4.680 4.740 -0.001 0.000 0.183 182 N C 1.459 176.987 175.510 0.031 0.000 1.022 182 N CA 1.092 54.161 53.050 0.032 0.000 0.883 182 N CB 0.306 38.812 38.487 0.031 0.000 0.965 182 N HN 0.301 nan 8.380 nan 0.000 0.438 183 G N 0.363 109.186 108.800 0.038 0.000 2.909 183 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.198 183 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.198 183 G C -0.694 174.231 174.900 0.042 0.000 1.124 183 G CA -0.062 45.057 45.100 0.032 0.000 0.796 183 G HN 0.373 nan 8.290 nan 0.000 0.489 184 D N 1.785 122.216 120.400 0.052 0.000 2.563 184 D HA 0.380 5.020 4.640 -0.001 0.000 0.229 184 D C 0.993 177.342 176.300 0.081 0.000 1.159 184 D CA 1.195 55.233 54.000 0.064 0.000 0.869 184 D CB 0.506 41.350 40.800 0.074 0.000 1.203 184 D HN 0.873 nan 8.370 nan 0.000 0.478 185 I N -2.139 118.474 120.570 0.072 0.000 2.530 185 I HA 0.552 4.722 4.170 -0.001 0.000 0.297 185 I C -0.499 175.673 176.117 0.092 0.000 1.011 185 I CA -0.731 60.613 61.300 0.074 0.000 1.107 185 I CB 2.221 40.245 38.000 0.040 0.000 1.285 185 I HN -0.010 nan 8.210 nan 0.000 0.436 186 T N 3.310 117.926 114.554 0.104 0.000 2.807 186 T HA 0.638 4.988 4.350 -0.001 0.000 0.279 186 T C -0.129 174.602 174.700 0.050 0.000 0.993 186 T CA -0.546 61.620 62.100 0.109 0.000 0.970 186 T CB 1.651 70.627 68.868 0.180 0.000 0.950 186 T HN 0.903 nan 8.240 nan 0.000 0.441 187 T N 0.819 115.399 114.554 0.042 0.000 2.909 187 T HA 0.826 5.175 4.350 -0.001 0.000 0.299 187 T C -0.823 173.890 174.700 0.021 0.000 1.073 187 T CA -0.834 61.279 62.100 0.022 0.000 0.999 187 T CB 1.581 70.459 68.868 0.018 0.000 1.098 187 T HN 0.684 nan 8.240 nan 0.000 0.477 188 I N 0.789 121.368 120.570 0.015 0.000 3.006 188 I HA 0.799 4.968 4.170 -0.001 0.000 0.306 188 I C -1.812 174.321 176.117 0.027 0.000 1.250 188 I CA -1.100 60.212 61.300 0.021 0.000 0.996 188 I CB 1.935 39.944 38.000 0.014 0.000 1.261 188 I HN 1.212 nan 8.210 nan 0.000 0.442 189 A N 4.481 127.318 122.820 0.027 0.000 2.574 189 A HA 0.809 5.128 4.320 -0.001 0.000 0.297 189 A C -1.603 175.998 177.584 0.028 0.000 1.062 189 A CA -0.405 51.647 52.037 0.026 0.000 0.686 189 A CB 2.093 21.094 19.000 0.003 0.000 1.285 189 A HN 0.620 nan 8.150 nan 0.000 0.403 190 Q N 0.289 120.110 119.800 0.036 0.000 2.386 190 Q HA 0.543 4.882 4.340 -0.001 0.000 0.274 190 Q C -1.955 174.067 176.000 0.037 0.000 1.011 190 Q CA -0.404 55.422 55.803 0.038 0.000 0.867 190 Q CB 2.139 30.913 28.738 0.059 0.000 1.409 190 Q HN 0.857 nan 8.270 nan 0.000 0.395 191 V N 3.084 123.010 119.914 0.020 0.000 2.583 191 V HA 0.639 4.758 4.120 -0.001 0.000 0.287 191 V C -0.593 175.539 176.094 0.062 0.000 1.051 191 V CA -0.215 62.094 62.300 0.016 0.000 1.010 191 V CB 1.359 33.178 31.823 -0.007 0.000 0.988 191 V HN 0.606 nan 8.190 nan 0.000 0.478 192 V N 3.922 123.909 119.914 0.121 0.000 2.610 192 V HA 0.230 4.350 4.120 -0.001 0.000 0.288 192 V C -0.440 175.758 176.094 0.174 0.000 1.055 192 V CA -0.797 61.585 62.300 0.138 0.000 0.902 192 V CB 1.739 33.670 31.823 0.181 0.000 1.030 192 V HN 0.861 nan 8.190 nan 0.000 0.448 193 D N 4.221 124.669 120.400 0.080 0.000 2.357 193 D HA 0.147 4.787 4.640 -0.001 0.000 0.265 193 D C 1.184 177.494 176.300 0.018 0.000 1.334 193 D CA 0.230 54.260 54.000 0.049 0.000 0.984 193 D CB 1.065 41.846 40.800 -0.032 0.000 1.077 193 D HN 0.510 nan 8.370 nan 0.000 0.514 194 L N 3.590 124.853 121.223 0.066 0.000 2.079 194 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 194 L C 2.435 179.232 176.870 -0.121 0.000 1.081 194 L CA 1.042 55.881 54.840 -0.001 0.000 0.752 194 L CB -0.254 41.784 42.059 -0.035 0.000 0.896 194 L HN 0.371 nan 8.230 nan 0.000 0.433 195 K N 0.207 120.389 120.400 -0.363 0.000 2.442 195 K HA -0.109 4.211 4.320 -0.001 0.000 0.198 195 K C 1.770 177.976 176.600 -0.657 0.000 1.042 195 K CA 0.950 56.616 56.287 -1.035 0.000 0.958 195 K CB 0.132 32.013 32.500 -1.031 0.000 0.766 195 K HN 0.299 nan 8.250 nan 0.000 0.474 196 A N 0.320 122.968 122.820 -0.288 0.000 2.063 196 A HA 0.072 4.392 4.320 -0.001 0.000 0.211 196 A C 1.491 179.035 177.584 -0.067 0.000 1.177 196 A CA 0.292 52.230 52.037 -0.165 0.000 0.759 196 A CB 0.211 19.144 19.000 -0.111 0.000 0.857 196 A HN 0.070 nan 8.150 nan 0.000 0.468 197 K N -0.719 119.670 120.400 -0.019 0.000 2.365 197 K HA 0.395 4.715 4.320 -0.001 0.000 0.195 197 K C 0.018 176.749 176.600 0.218 0.000 1.079 197 K CA 0.298 56.615 56.287 0.051 0.000 0.979 197 K CB 0.171 32.686 32.500 0.024 0.000 0.929 197 K HN 0.396 nan 8.250 nan 0.000 0.523 198 L N 3.154 124.497 121.223 0.201 0.000 2.342 198 L HA 0.394 4.734 4.340 -0.001 0.000 0.271 198 L C -2.289 174.828 176.870 0.413 0.000 1.008 198 L CA -2.281 52.716 54.840 0.262 0.000 0.818 198 L CB 1.934 44.081 42.059 0.146 0.000 1.296 198 L HN -0.122 nan 8.230 nan 0.000 0.427 199 P HA 0.091 nan 4.420 nan 0.000 0.273 199 P C -0.031 177.344 177.300 0.125 0.000 1.250 199 P CA -0.273 62.978 63.100 0.252 0.000 0.793 199 P CB 0.904 32.645 31.700 0.069 0.000 1.011 200 E N 0.282 120.272 120.200 -0.350 0.000 2.070 200 E HA -0.192 4.158 4.350 -0.001 0.000 0.197 200 E C 0.331 176.698 176.600 -0.389 0.000 1.004 200 E CA 1.433 57.290 56.400 -0.905 0.000 0.805 200 E CB -0.167 28.997 29.700 -0.894 0.000 0.744 200 E HN 0.417 nan 8.360 nan 0.000 0.451 201 R N 0.764 121.129 120.500 -0.226 0.000 2.255 201 R HA 0.273 4.613 4.340 -0.001 0.000 0.326 201 R C -0.289 175.937 176.300 -0.124 0.000 0.986 201 R CA -0.427 55.589 56.100 -0.141 0.000 0.847 201 R CB 1.535 31.764 30.300 -0.119 0.000 1.111 201 R HN -0.027 nan 8.270 nan 0.000 0.452 202 V N -1.067 118.763 119.914 -0.140 0.000 3.145 202 V HA 0.669 4.789 4.120 -0.001 0.000 0.311 202 V C -0.554 175.376 176.094 -0.273 0.000 1.238 202 V CA -1.101 61.063 62.300 -0.227 0.000 1.066 202 V CB 2.236 33.866 31.823 -0.322 0.000 1.144 202 V HN 0.590 nan 8.190 nan 0.000 0.465 203 K N 0.099 120.257 120.400 -0.403 0.000 2.469 203 K HA 0.667 4.987 4.320 -0.001 0.000 0.254 203 K C -2.008 174.193 176.600 -0.666 0.000 0.939 203 K CA -0.323 55.744 56.287 -0.367 0.000 0.812 203 K CB 2.460 34.828 32.500 -0.219 0.000 1.301 203 K HN 0.582 nan 8.250 nan 0.000 0.433 204 F N 0.211 119.970 119.950 -0.320 0.000 2.458 204 F HA 0.703 5.230 4.527 -0.001 0.000 0.330 204 F C 0.855 176.417 175.800 -0.397 0.000 1.082 204 F CA 0.010 57.746 58.000 -0.441 0.000 0.995 204 F CB 2.284 41.138 39.000 -0.243 0.000 1.170 204 F HN 0.669 nan 8.300 nan 0.000 0.478 205 G N 1.037 109.405 108.800 -0.720 0.000 2.342 205 G HA2 0.515 4.474 3.960 -0.001 0.000 0.297 205 G HA3 0.515 4.474 3.960 -0.001 0.000 0.297 205 G C -2.317 172.041 174.900 -0.903 0.000 1.313 205 G CA -0.822 43.843 45.100 -0.724 0.000 0.830 205 G HN 0.271 nan 8.290 nan 0.000 0.506 206 F N 0.318 120.150 119.950 -0.198 0.000 2.520 206 F HA 0.818 5.345 4.527 -0.000 0.000 0.322 206 F C 0.590 176.441 175.800 0.086 0.000 1.103 206 F CA -0.683 57.268 58.000 -0.082 0.000 0.926 206 F CB 2.644 41.470 39.000 -0.291 0.000 1.154 206 F HN 0.508 nan 8.300 nan 0.000 0.453 207 S N 1.346 117.172 115.700 0.209 0.000 2.634 207 S HA 0.967 5.437 4.470 -0.001 0.000 0.296 207 S C -1.031 173.491 174.600 -0.129 0.000 1.104 207 S CA -0.247 57.936 58.200 -0.028 0.000 0.920 207 S CB 1.626 64.626 63.200 -0.334 0.000 1.111 207 S HN 0.972 nan 8.310 nan 0.000 0.493 208 A N 1.229 123.956 122.820 -0.154 0.000 2.568 208 A HA 0.955 5.275 4.320 -0.001 0.000 0.291 208 A C -0.881 176.635 177.584 -0.115 0.000 1.159 208 A CA -0.247 51.675 52.037 -0.193 0.000 0.679 208 A CB 1.123 20.005 19.000 -0.197 0.000 1.285 208 A HN 1.805 nan 8.150 nan 0.000 0.428 209 S N -1.581 114.086 115.700 -0.056 0.000 2.595 209 S HA 0.824 5.294 4.470 -0.001 0.000 0.270 209 S C -0.371 174.259 174.600 0.051 0.000 1.145 209 S CA -0.062 58.128 58.200 -0.017 0.000 0.825 209 S CB 0.863 64.026 63.200 -0.061 0.000 1.107 209 S HN 2.424 nan 8.310 nan 0.000 0.461 210 G N 0.169 108.971 108.800 0.003 0.000 2.725 210 G HA2 0.813 4.772 3.960 -0.001 0.000 0.288 210 G HA3 0.813 4.772 3.960 -0.001 0.000 0.288 210 G C -0.628 174.246 174.900 -0.043 0.000 1.399 210 G CA -0.200 44.887 45.100 -0.023 0.000 0.859 210 G HN 1.641 nan 8.290 nan 0.000 0.479 211 S N -1.180 114.483 115.700 -0.062 0.000 2.874 211 S HA 0.529 4.999 4.470 -0.001 0.000 0.318 211 S C 1.208 175.798 174.600 -0.016 0.000 1.109 211 S CA -0.624 57.548 58.200 -0.047 0.000 0.878 211 S CB 1.068 64.217 63.200 -0.085 0.000 1.307 211 S HN 0.618 nan 8.310 nan 0.000 0.592 212 L N 0.169 121.394 121.223 0.004 0.000 2.023 212 L HA 0.164 4.504 4.340 -0.001 0.000 0.205 212 L C 2.113 179.042 176.870 0.099 0.000 1.073 212 L CA 2.000 56.864 54.840 0.039 0.000 0.745 212 L CB -0.989 41.086 42.059 0.026 0.000 0.900 212 L HN 0.951 nan 8.230 nan 0.000 0.435 213 G N -1.375 107.462 108.800 0.062 0.000 2.744 213 G HA2 0.101 4.061 3.960 -0.001 0.000 0.211 213 G HA3 0.101 4.061 3.960 -0.001 0.000 0.211 213 G C 0.633 175.623 174.900 0.150 0.000 1.146 213 G CA 0.430 45.588 45.100 0.098 0.000 0.787 213 G HN 0.463 nan 8.290 nan 0.000 0.534 214 G N 0.278 109.085 108.800 0.012 0.000 2.384 214 G HA2 0.654 4.614 3.960 -0.001 0.000 0.316 214 G HA3 0.654 4.614 3.960 -0.001 0.000 0.316 214 G C -0.601 174.254 174.900 -0.075 0.000 1.160 214 G CA -0.640 44.421 45.100 -0.065 0.000 0.936 214 G HN 0.248 nan 8.290 nan 0.000 0.455 215 R N 1.071 121.514 120.500 -0.096 0.000 2.710 215 R HA 0.630 4.970 4.340 -0.001 0.000 0.270 215 R C -0.890 175.259 176.300 -0.253 0.000 1.021 215 R CA -0.905 55.032 56.100 -0.271 0.000 0.889 215 R CB 2.476 32.418 30.300 -0.597 0.000 1.243 215 R HN 0.816 nan 8.270 nan 0.000 0.464 216 Q N 0.781 120.377 119.800 -0.340 0.000 2.900 216 Q HA 0.362 4.702 4.340 -0.001 0.000 0.297 216 Q C -1.459 174.236 176.000 -0.509 0.000 0.889 216 Q CA -0.929 54.679 55.803 -0.324 0.000 0.777 216 Q CB 0.864 29.484 28.738 -0.196 0.000 1.518 216 Q HN 0.465 nan 8.270 nan 0.000 0.430 217 I N 1.283 121.649 120.570 -0.341 0.000 2.428 217 I HA 0.299 4.469 4.170 -0.001 0.000 0.289 217 I C -0.589 175.364 176.117 -0.274 0.000 1.019 217 I CA -0.529 60.596 61.300 -0.292 0.000 1.351 217 I CB 0.758 38.681 38.000 -0.128 0.000 1.412 217 I HN 0.543 nan 8.210 nan 0.000 0.513 218 H N 6.414 125.447 119.070 -0.061 0.000 2.792 218 H HA 0.460 5.016 4.556 -0.000 0.000 0.298 218 H C -0.916 174.360 175.328 -0.087 0.000 1.042 218 H CA -0.628 55.373 56.048 -0.077 0.000 1.300 218 H CB 1.035 30.730 29.762 -0.111 0.000 1.431 218 H HN 0.317 nan 8.280 nan 0.000 0.496 219 L N 4.455 125.722 121.223 0.074 0.000 2.296 219 L HA 0.350 4.690 4.340 -0.001 0.000 0.286 219 L C -0.478 176.395 176.870 0.005 0.000 1.023 219 L CA -0.928 53.926 54.840 0.023 0.000 0.812 219 L CB 1.556 43.646 42.059 0.051 0.000 1.223 219 L HN 0.582 nan 8.230 nan 0.000 0.421 220 I N 4.313 124.817 120.570 -0.110 0.000 2.307 220 I HA 0.235 4.405 4.170 -0.001 0.000 0.287 220 I C 1.190 177.335 176.117 0.047 0.000 1.054 220 I CA -0.011 61.171 61.300 -0.196 0.000 1.218 220 I CB 1.181 38.867 38.000 -0.524 0.000 1.398 220 I HN 0.675 nan 8.210 nan 0.000 0.475 221 R N 3.264 123.860 120.500 0.160 0.000 2.100 221 R HA 0.052 4.392 4.340 -0.001 0.000 0.220 221 R C 0.480 177.018 176.300 0.397 0.000 1.091 221 R CA 0.609 56.863 56.100 0.256 0.000 0.986 221 R CB 0.099 30.492 30.300 0.155 0.000 0.888 221 R HN 0.722 nan 8.270 nan 0.000 0.444 222 S N -1.720 114.226 115.700 0.410 0.000 2.588 222 S HA 0.475 4.945 4.470 -0.001 0.000 0.269 222 S C -2.146 172.856 174.600 0.671 0.000 1.157 222 S CA -1.069 57.414 58.200 0.472 0.000 0.824 222 S CB 1.968 65.332 63.200 0.274 0.000 1.126 222 S HN 0.270 nan 8.310 nan 0.000 0.464 223 W N 1.951 123.551 121.300 0.500 0.000 3.624 223 W HA 0.673 5.332 4.660 -0.001 0.000 0.312 223 W C -1.598 175.173 176.519 0.420 0.000 1.203 223 W CA -0.235 57.477 57.345 0.611 0.000 1.225 223 W CB 1.655 31.691 29.460 0.959 0.000 1.321 223 W HN 1.354 nan 8.180 nan 0.000 0.506 224 S N 5.327 121.220 115.700 0.322 0.000 2.614 224 S HA 0.820 5.289 4.470 -0.001 0.000 0.288 224 S C -1.718 172.654 174.600 -0.380 0.000 1.137 224 S CA -0.502 57.582 58.200 -0.194 0.000 0.992 224 S CB 1.832 64.978 63.200 -0.090 0.000 1.026 224 S HN 0.575 nan 8.310 nan 0.000 0.486 225 F N 1.777 121.032 119.950 -1.159 0.000 2.588 225 F HA 0.803 5.330 4.527 -0.000 0.000 0.310 225 F C -1.065 174.171 175.800 -0.940 0.000 1.082 225 F CA -0.100 57.239 58.000 -1.102 0.000 0.929 225 F CB 2.361 40.355 39.000 -1.676 0.000 1.254 225 F HN 0.711 nan 8.300 nan 0.000 0.455 226 T N 3.159 117.012 114.554 -1.168 0.000 3.295 226 T HA 0.510 4.860 4.350 -0.001 0.000 0.331 226 T C -1.509 172.755 174.700 -0.726 0.000 1.142 226 T CA -0.808 60.894 62.100 -0.663 0.000 1.078 226 T CB 1.277 69.914 68.868 -0.384 0.000 1.150 226 T HN 0.731 nan 8.240 nan 0.000 0.465 227 S N 1.730 117.256 115.700 -0.291 0.000 2.542 227 S HA 0.899 5.369 4.470 -0.001 0.000 0.293 227 S C -0.844 173.791 174.600 0.058 0.000 1.089 227 S CA -0.803 57.377 58.200 -0.033 0.000 0.961 227 S CB 2.150 65.513 63.200 0.272 0.000 1.062 227 S HN 0.517 nan 8.310 nan 0.000 0.483 228 T N 2.564 117.170 114.554 0.086 0.000 2.928 228 T HA 0.495 4.844 4.350 -0.001 0.000 0.296 228 T C -1.469 173.296 174.700 0.108 0.000 1.000 228 T CA -0.439 61.705 62.100 0.074 0.000 0.989 228 T CB 1.201 70.087 68.868 0.030 0.000 1.005 228 T HN 0.661 nan 8.240 nan 0.000 0.442 229 L N 4.892 126.180 121.223 0.107 0.000 2.295 229 L HA 0.608 4.948 4.340 -0.001 0.000 0.281 229 L C -0.600 176.321 176.870 0.086 0.000 1.018 229 L CA -0.581 54.328 54.840 0.116 0.000 0.841 229 L CB 0.278 42.414 42.059 0.128 0.000 1.218 229 L HN 0.667 nan 8.230 nan 0.000 0.424 230 I N 4.603 125.222 120.570 0.082 0.000 2.556 230 I HA 0.202 4.372 4.170 -0.001 0.000 0.284 230 I C -0.014 176.142 176.117 0.065 0.000 1.114 230 I CA 0.421 61.758 61.300 0.062 0.000 1.418 230 I CB 0.799 38.832 38.000 0.054 0.000 1.394 230 I HN 0.772 nan 8.210 nan 0.000 0.552 231 T N 1.378 115.963 114.554 0.051 0.000 3.176 231 T HA 0.538 4.888 4.350 -0.001 0.000 0.337 231 T C -0.434 174.288 174.700 0.036 0.000 0.957 231 T CA -0.714 61.415 62.100 0.048 0.000 1.092 231 T CB 1.189 70.085 68.868 0.046 0.000 1.018 231 T HN 0.726 nan 8.240 nan 0.000 0.473 232 T N 0.000 114.575 114.554 0.035 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 232 T CA 0.000 62.117 62.100 0.027 0.000 1.349 232 T CB 0.000 68.882 68.868 0.023 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658