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 1rit_1_A 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 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 E N 0.869 121.091 120.200 0.037 0.000 2.044 2 E HA 0.545 4.896 4.350 0.002 0.000 0.282 2 E C -0.814 175.816 176.600 0.049 0.000 1.031 2 E CA 0.038 56.463 56.400 0.042 0.000 0.824 2 E CB 0.612 30.341 29.700 0.050 0.000 1.076 2 E HN 0.528 nan 8.360 nan 0.000 0.395 3 T N 3.293 117.870 114.554 0.039 0.000 2.841 3 T HA 0.395 4.746 4.350 0.002 0.000 0.283 3 T C -0.770 173.957 174.700 0.045 0.000 1.000 3 T CA -0.649 61.472 62.100 0.035 0.000 0.977 3 T CB 1.500 70.370 68.868 0.004 0.000 0.979 3 T HN 0.211 nan 8.240 nan 0.000 0.446 4 V N 2.761 122.715 119.914 0.066 0.000 2.459 4 V HA 0.862 4.983 4.120 0.002 0.000 0.295 4 V C -0.161 175.946 176.094 0.022 0.000 1.029 4 V CA -0.868 61.488 62.300 0.093 0.000 0.874 4 V CB 1.430 33.362 31.823 0.182 0.000 0.985 4 V HN 1.061 nan 8.190 nan 0.000 0.438 5 S N 4.465 120.154 115.700 -0.019 0.000 2.626 5 S HA 0.800 5.271 4.470 0.002 0.000 0.275 5 S C -1.063 173.449 174.600 -0.148 0.000 1.175 5 S CA -0.740 57.354 58.200 -0.177 0.000 0.982 5 S CB 1.182 64.281 63.200 -0.168 0.000 1.093 5 S HN 0.914 nan 8.310 nan 0.000 0.472 6 F N 0.625 120.375 119.950 -0.335 0.000 2.654 6 F HA 0.937 5.466 4.527 0.002 0.000 0.334 6 F C -0.579 174.884 175.800 -0.562 0.000 1.078 6 F CA -1.099 56.608 58.000 -0.487 0.000 0.986 6 F CB 1.189 39.793 39.000 -0.660 0.000 1.362 6 F HN 0.651 nan 8.300 nan 0.000 0.498 7 N N 0.027 118.459 118.700 -0.446 0.000 2.537 7 N HA 0.468 5.209 4.740 0.002 0.000 0.281 7 N C -2.387 172.840 175.510 -0.472 0.000 1.097 7 N CA -0.419 52.400 53.050 -0.386 0.000 0.964 7 N CB 1.165 39.521 38.487 -0.218 0.000 1.588 7 N HN 0.578 nan 8.380 nan 0.000 0.511 8 F N 2.131 122.120 119.950 0.065 0.000 2.460 8 F HA 0.490 5.017 4.527 0.001 0.000 0.341 8 F C 1.111 176.821 175.800 -0.149 0.000 1.130 8 F CA -0.851 57.074 58.000 -0.125 0.000 0.962 8 F CB 1.733 40.560 39.000 -0.288 0.000 1.171 8 F HN 0.452 nan 8.300 nan 0.000 0.436 9 N N 0.716 119.420 118.700 0.007 0.000 2.254 9 N HA 0.054 4.795 4.740 0.002 0.000 0.190 9 N C -0.164 175.321 175.510 -0.041 0.000 1.107 9 N CA 0.306 53.364 53.050 0.013 0.000 0.869 9 N CB 0.736 39.237 38.487 0.024 0.000 0.983 9 N HN 0.614 nan 8.380 nan 0.000 0.487 10 S N -1.008 114.574 115.700 -0.196 0.000 2.615 10 S HA 0.709 5.180 4.470 0.002 0.000 0.269 10 S C -1.279 173.052 174.600 -0.448 0.000 1.161 10 S CA -0.797 57.312 58.200 -0.152 0.000 0.817 10 S CB 1.492 64.691 63.200 -0.001 0.000 1.131 10 S HN -0.070 nan 8.310 nan 0.000 0.467 11 F N 0.591 120.606 119.950 0.109 0.000 2.650 11 F HA 0.872 5.399 4.527 0.001 0.000 0.320 11 F C 0.059 175.907 175.800 0.080 0.000 1.091 11 F CA -0.172 57.876 58.000 0.081 0.000 0.962 11 F CB 2.425 41.474 39.000 0.082 0.000 1.363 11 F HN 1.037 nan 8.300 nan 0.000 0.482 12 S N -0.822 115.060 115.700 0.303 0.000 2.560 12 S HA 0.369 4.840 4.470 0.002 0.000 0.283 12 S C -1.491 173.250 174.600 0.235 0.000 1.141 12 S CA -1.249 57.068 58.200 0.196 0.000 0.902 12 S CB 1.045 64.321 63.200 0.128 0.000 1.104 12 S HN 0.617 nan 8.310 nan 0.000 0.454 13 E N 0.942 121.259 120.200 0.195 0.000 2.442 13 E HA 0.422 4.773 4.350 0.002 0.000 0.260 13 E C 1.357 178.062 176.600 0.175 0.000 1.148 13 E CA 0.472 57.032 56.400 0.267 0.000 0.976 13 E CB -0.028 29.749 29.700 0.128 0.000 0.967 13 E HN 1.500 nan 8.360 nan 0.000 0.454 14 G N 1.608 110.500 108.800 0.152 0.000 2.225 14 G HA2 -0.374 3.587 3.960 0.002 0.000 0.254 14 G HA3 -0.374 3.587 3.960 0.002 0.000 0.254 14 G C 0.157 175.079 174.900 0.037 0.000 0.988 14 G CA 0.361 45.504 45.100 0.072 0.000 0.625 14 G HN 0.681 nan 8.290 nan 0.000 0.527 15 N N 1.751 120.476 118.700 0.041 0.000 2.431 15 N HA 0.381 5.122 4.740 0.002 0.000 0.265 15 N C -0.294 175.171 175.510 -0.074 0.000 1.184 15 N CA -0.952 52.099 53.050 0.003 0.000 0.943 15 N CB 1.069 39.570 38.487 0.024 0.000 1.080 15 N HN 0.116 nan 8.380 nan 0.000 0.477 16 P HA -0.100 nan 4.420 nan 0.000 0.231 16 P C 0.456 177.643 177.300 -0.188 0.000 1.158 16 P CA 0.620 63.651 63.100 -0.115 0.000 0.763 16 P CB 0.187 31.840 31.700 -0.078 0.000 0.805 17 A N -0.570 122.143 122.820 -0.179 0.000 2.169 17 A HA 0.165 4.486 4.320 0.002 0.000 0.212 17 A C 1.220 178.535 177.584 -0.447 0.000 1.153 17 A CA 0.399 52.262 52.037 -0.291 0.000 0.756 17 A CB -0.401 18.588 19.000 -0.017 0.000 0.813 17 A HN 0.203 nan 8.150 nan 0.000 0.471 18 I N 0.259 120.588 120.570 -0.402 0.000 2.533 18 I HA 0.207 4.378 4.170 0.002 0.000 0.290 18 I C -1.119 174.604 176.117 -0.657 0.000 1.056 18 I CA -0.525 60.465 61.300 -0.517 0.000 1.057 18 I CB 2.181 39.837 38.000 -0.574 0.000 1.240 18 I HN 0.158 nan 8.210 nan 0.000 0.423 19 N N 5.673 124.056 118.700 -0.530 0.000 2.421 19 N HA 0.488 5.230 4.740 0.002 0.000 0.285 19 N C -1.487 173.776 175.510 -0.412 0.000 1.027 19 N CA -0.601 52.198 53.050 -0.419 0.000 0.918 19 N CB 1.395 39.751 38.487 -0.219 0.000 1.152 19 N HN 0.252 nan 8.380 nan 0.000 0.485 20 F N 1.606 121.527 119.950 -0.049 0.000 2.361 20 F HA 0.282 4.810 4.527 0.001 0.000 0.364 20 F C 0.409 176.185 175.800 -0.040 0.000 1.117 20 F CA -0.632 57.340 58.000 -0.047 0.000 1.071 20 F CB 1.021 39.989 39.000 -0.053 0.000 1.188 20 F HN 0.206 nan 8.300 nan 0.000 0.464 21 Q N 2.309 122.195 119.800 0.144 0.000 2.325 21 Q HA 0.627 4.968 4.340 0.002 0.000 0.262 21 Q C 0.488 176.512 176.000 0.041 0.000 0.968 21 Q CA -0.412 55.430 55.803 0.065 0.000 0.877 21 Q CB 2.151 30.909 28.738 0.032 0.000 1.253 21 Q HN 0.954 nan 8.270 nan 0.000 0.448 22 G N 2.471 111.281 108.800 0.017 0.000 2.482 22 G HA2 -0.211 3.750 3.960 0.002 0.000 0.214 22 G HA3 -0.211 3.750 3.960 0.002 0.000 0.214 22 G C -0.595 174.289 174.900 -0.026 0.000 1.271 22 G CA -0.529 44.564 45.100 -0.011 0.000 0.944 22 G HN 0.677 nan 8.290 nan 0.000 0.568 23 D N 0.942 121.317 120.400 -0.042 0.000 2.504 23 D HA 0.232 4.873 4.640 0.002 0.000 0.243 23 D C 1.058 177.304 176.300 -0.090 0.000 1.203 23 D CA 0.353 54.316 54.000 -0.062 0.000 0.847 23 D CB 0.117 40.881 40.800 -0.060 0.000 0.973 23 D HN 0.391 nan 8.370 nan 0.000 0.490 24 V N 0.882 120.736 119.914 -0.099 0.000 2.521 24 V HA 0.115 4.236 4.120 0.002 0.000 0.286 24 V C 0.836 176.750 176.094 -0.299 0.000 1.034 24 V CA 0.188 62.378 62.300 -0.182 0.000 1.045 24 V CB 1.273 33.005 31.823 -0.152 0.000 0.974 24 V HN 0.052 nan 8.190 nan 0.000 0.480 25 T N 4.824 119.201 114.554 -0.295 0.000 2.841 25 T HA 0.509 4.860 4.350 0.002 0.000 0.285 25 T C -0.769 173.749 174.700 -0.304 0.000 0.991 25 T CA -0.413 61.517 62.100 -0.285 0.000 0.966 25 T CB 1.262 70.027 68.868 -0.171 0.000 0.962 25 T HN 0.357 nan 8.240 nan 0.000 0.438 26 V N 7.193 126.906 119.914 -0.336 0.000 2.432 26 V HA 0.363 4.484 4.120 0.002 0.000 0.271 26 V C 0.676 176.708 176.094 -0.104 0.000 1.046 26 V CA -0.678 61.487 62.300 -0.226 0.000 0.945 26 V CB 0.755 32.460 31.823 -0.197 0.000 0.992 26 V HN 0.783 nan 8.190 nan 0.000 0.471 27 L N 3.976 125.164 121.223 -0.058 0.000 2.464 27 L HA 0.192 4.533 4.340 0.002 0.000 0.264 27 L C 1.569 178.442 176.870 0.005 0.000 1.199 27 L CA -0.091 54.733 54.840 -0.025 0.000 0.818 27 L CB 1.265 43.317 42.059 -0.012 0.000 1.102 27 L HN 0.842 nan 8.230 nan 0.000 0.473 28 S N -0.192 115.510 115.700 0.004 0.000 2.805 28 S HA -0.068 4.403 4.470 0.002 0.000 0.230 28 S C 0.704 175.320 174.600 0.028 0.000 0.968 28 S CA 0.309 58.518 58.200 0.015 0.000 0.976 28 S CB -0.768 62.436 63.200 0.007 0.000 0.787 28 S HN 0.825 nan 8.310 nan 0.000 0.533 29 N N -0.196 118.528 118.700 0.040 0.000 2.377 29 N HA 0.184 4.925 4.740 0.002 0.000 0.259 29 N C 0.787 176.346 175.510 0.081 0.000 1.332 29 N CA 0.154 53.235 53.050 0.051 0.000 0.877 29 N CB -0.143 38.370 38.487 0.043 0.000 1.299 29 N HN 0.431 nan 8.380 nan 0.000 0.501 30 G N 0.739 109.600 108.800 0.102 0.000 2.179 30 G HA2 -0.308 3.653 3.960 0.002 0.000 0.257 30 G HA3 -0.308 3.653 3.960 0.002 0.000 0.257 30 G C -0.721 174.346 174.900 0.277 0.000 1.010 30 G CA 0.178 45.380 45.100 0.169 0.000 0.736 30 G HN 0.608 nan 8.290 nan 0.000 0.513 31 N N -0.799 118.015 118.700 0.190 0.000 2.361 31 N HA 0.638 5.379 4.740 0.002 0.000 0.302 31 N C -0.164 175.368 175.510 0.036 0.000 1.074 31 N CA -0.874 52.278 53.050 0.169 0.000 0.850 31 N CB 1.421 39.964 38.487 0.093 0.000 1.228 31 N HN 0.128 nan 8.380 nan 0.000 0.491 32 I N 1.703 122.214 120.570 -0.098 0.000 2.353 32 I HA 0.120 4.291 4.170 0.002 0.000 0.293 32 I C -0.021 175.990 176.117 -0.176 0.000 0.992 32 I CA -0.327 60.822 61.300 -0.252 0.000 1.268 32 I CB 1.453 39.147 38.000 -0.512 0.000 1.387 32 I HN 0.419 nan 8.210 nan 0.000 0.478 33 Q N 6.070 125.771 119.800 -0.165 0.000 2.347 33 Q HA 0.354 4.695 4.340 0.002 0.000 0.262 33 Q C -0.026 175.902 176.000 -0.120 0.000 0.980 33 Q CA -0.505 55.228 55.803 -0.117 0.000 0.867 33 Q CB 1.534 30.208 28.738 -0.106 0.000 1.242 33 Q HN 0.736 nan 8.270 nan 0.000 0.453 34 L N 2.180 123.363 121.223 -0.068 0.000 2.109 34 L HA 0.038 4.379 4.340 0.002 0.000 0.207 34 L C 1.018 177.872 176.870 -0.025 0.000 1.086 34 L CA 0.971 55.784 54.840 -0.045 0.000 0.760 34 L CB -0.053 41.992 42.059 -0.024 0.000 0.910 34 L HN 0.686 nan 8.230 nan 0.000 0.437 35 T N -3.672 110.876 114.554 -0.009 0.000 2.932 35 T HA 0.292 4.643 4.350 0.002 0.000 0.289 35 T C -0.309 174.336 174.700 -0.091 0.000 1.039 35 T CA -0.822 61.256 62.100 -0.037 0.000 1.024 35 T CB 2.135 71.002 68.868 -0.002 0.000 1.090 35 T HN -0.121 nan 8.240 nan 0.000 0.496 36 N N 1.226 119.871 118.700 -0.091 0.000 2.434 36 N HA 0.178 4.919 4.740 0.002 0.000 0.272 36 N C 0.446 175.878 175.510 -0.130 0.000 1.040 36 N CA -0.676 52.313 53.050 -0.101 0.000 0.956 36 N CB 1.069 39.507 38.487 -0.081 0.000 1.108 36 N HN 0.458 nan 8.380 nan 0.000 0.481 37 L N 3.117 124.249 121.223 -0.151 0.000 2.291 37 L HA 0.077 4.418 4.340 0.002 0.000 0.214 37 L C 1.268 178.029 176.870 -0.182 0.000 1.120 37 L CA 0.971 55.686 54.840 -0.208 0.000 0.799 37 L CB -0.517 41.419 42.059 -0.205 0.000 0.925 37 L HN 0.570 nan 8.230 nan 0.000 0.446 38 N N -0.065 118.568 118.700 -0.111 0.000 2.276 38 N HA 0.070 4.811 4.740 0.002 0.000 0.212 38 N C -0.173 175.306 175.510 -0.052 0.000 1.127 38 N CA 0.170 53.179 53.050 -0.068 0.000 0.834 38 N CB 0.514 38.974 38.487 -0.044 0.000 1.014 38 N HN 0.385 nan 8.380 nan 0.000 0.491 39 K N 0.102 120.461 120.400 -0.068 0.000 2.328 39 K HA 0.481 4.802 4.320 0.002 0.000 0.246 39 K C -0.527 176.047 176.600 -0.043 0.000 0.955 39 K CA -0.786 55.472 56.287 -0.047 0.000 0.817 39 K CB 2.660 35.131 32.500 -0.049 0.000 1.208 39 K HN -0.294 nan 8.250 nan 0.000 0.432 40 V N 3.081 122.982 119.914 -0.022 0.000 2.465 40 V HA 0.033 4.154 4.120 0.002 0.000 0.279 40 V C 0.329 176.411 176.094 -0.021 0.000 1.045 40 V CA -0.181 62.112 62.300 -0.012 0.000 0.938 40 V CB 0.341 32.165 31.823 0.001 0.000 0.986 40 V HN 1.035 nan 8.190 nan 0.000 0.467 41 N N 2.279 120.964 118.700 -0.024 0.000 2.776 41 N HA -0.202 4.540 4.740 0.002 0.000 0.249 41 N C 0.024 175.513 175.510 -0.034 0.000 1.111 41 N CA 1.122 54.157 53.050 -0.025 0.000 0.711 41 N CB -1.997 36.481 38.487 -0.015 0.000 1.065 41 N HN 0.717 nan 8.380 nan 0.000 0.556 42 S N -1.157 114.517 115.700 -0.044 0.000 2.559 42 S HA 0.465 4.936 4.470 0.002 0.000 0.282 42 S C -0.032 174.542 174.600 -0.042 0.000 1.336 42 S CA 0.480 58.652 58.200 -0.047 0.000 1.037 42 S CB 0.514 63.677 63.200 -0.061 0.000 0.853 42 S HN 0.736 nan 8.310 nan 0.000 0.523 43 V N 2.602 122.489 119.914 -0.045 0.000 2.852 43 V HA 0.720 4.841 4.120 0.002 0.000 0.300 43 V C 0.214 176.278 176.094 -0.051 0.000 1.205 43 V CA -0.272 61.995 62.300 -0.055 0.000 0.940 43 V CB 1.827 33.610 31.823 -0.067 0.000 1.047 43 V HN 1.107 nan 8.190 nan 0.000 0.429 44 G N 3.805 112.574 108.800 -0.052 0.000 2.706 44 G HA2 0.821 4.782 3.960 0.002 0.000 0.297 44 G HA3 0.821 4.782 3.960 0.002 0.000 0.297 44 G C -1.503 173.384 174.900 -0.021 0.000 1.403 44 G CA -0.823 44.256 45.100 -0.034 0.000 0.954 44 G HN 0.599 nan 8.290 nan 0.000 0.500 45 R N -0.047 120.468 120.500 0.026 0.000 2.740 45 R HA 0.748 5.089 4.340 0.002 0.000 0.273 45 R C -1.848 174.538 176.300 0.142 0.000 0.998 45 R CA -0.955 55.194 56.100 0.082 0.000 0.900 45 R CB 2.781 33.133 30.300 0.086 0.000 1.223 45 R HN 0.441 nan 8.270 nan 0.000 0.466 46 V N 3.959 123.972 119.914 0.165 0.000 2.531 46 V HA 0.562 4.683 4.120 0.002 0.000 0.301 46 V C -1.209 174.942 176.094 0.095 0.000 1.034 46 V CA -0.647 61.751 62.300 0.163 0.000 0.865 46 V CB 1.683 33.614 31.823 0.180 0.000 0.995 46 V HN 0.538 nan 8.190 nan 0.000 0.424 47 L N 5.723 126.950 121.223 0.006 0.000 2.370 47 L HA 0.512 4.853 4.340 0.002 0.000 0.266 47 L C -1.146 175.727 176.870 0.005 0.000 1.002 47 L CA -1.011 53.829 54.840 0.000 0.000 0.818 47 L CB 2.150 44.173 42.059 -0.060 0.000 1.325 47 L HN 0.668 nan 8.230 nan 0.000 0.418 48 Y N 1.612 121.909 120.300 -0.005 0.000 2.587 48 Y HA 0.179 4.731 4.550 0.002 0.000 0.344 48 Y C 1.180 176.975 175.900 -0.175 0.000 1.061 48 Y CA 0.150 58.157 58.100 -0.154 0.000 1.370 48 Y CB 1.292 39.567 38.460 -0.308 0.000 1.163 48 Y HN 0.764 nan 8.280 nan 0.000 0.527 49 A N 6.642 129.059 122.820 -0.672 0.000 1.909 49 A HA -0.270 4.051 4.320 0.002 0.000 0.221 49 A C 1.442 178.808 177.584 -0.364 0.000 1.223 49 A CA 1.854 53.601 52.037 -0.483 0.000 0.658 49 A CB -0.630 18.087 19.000 -0.472 0.000 0.831 49 A HN 0.801 nan 8.150 nan 0.000 0.462 50 M N 0.379 119.710 119.600 -0.449 0.000 2.235 50 M HA 0.315 4.796 4.480 0.002 0.000 0.351 50 M C -2.669 173.631 176.300 0.000 0.000 1.178 50 M CA -2.043 53.166 55.300 -0.153 0.000 1.143 50 M CB 0.986 33.547 32.600 -0.065 0.000 1.530 50 M HN -0.040 nan 8.290 nan 0.000 0.461 51 P HA 0.226 nan 4.420 nan 0.000 0.280 51 P C -1.382 175.944 177.300 0.045 0.000 1.244 51 P CA -0.432 62.662 63.100 -0.011 0.000 0.784 51 P CB 0.907 32.578 31.700 -0.048 0.000 0.913 52 V N 4.010 123.965 119.914 0.067 0.000 2.398 52 V HA 0.361 4.482 4.120 0.002 0.000 0.286 52 V C 0.734 176.874 176.094 0.077 0.000 1.026 52 V CA -0.757 61.619 62.300 0.127 0.000 0.868 52 V CB 1.384 33.360 31.823 0.256 0.000 0.982 52 V HN 0.485 nan 8.190 nan 0.000 0.443 53 R N 5.230 125.763 120.500 0.054 0.000 2.351 53 R HA 0.206 4.547 4.340 0.002 0.000 0.321 53 R C 1.011 177.350 176.300 0.065 0.000 1.182 53 R CA -0.151 55.943 56.100 -0.010 0.000 1.011 53 R CB 0.188 30.464 30.300 -0.040 0.000 1.048 53 R HN 0.903 nan 8.270 nan 0.000 0.490 54 I N 2.346 122.978 120.570 0.103 0.000 2.546 54 I HA 0.112 4.283 4.170 0.002 0.000 0.255 54 I C 0.321 176.645 176.117 0.345 0.000 1.163 54 I CA 0.128 61.587 61.300 0.265 0.000 1.457 54 I CB -0.206 37.999 38.000 0.341 0.000 1.092 54 I HN 0.403 nan 8.210 nan 0.000 0.434 55 W N 0.430 121.782 121.300 0.086 0.000 3.118 55 W HA 0.669 5.329 4.660 0.001 0.000 0.328 55 W C -1.398 175.157 176.519 0.060 0.000 1.239 55 W CA -1.367 56.024 57.345 0.078 0.000 1.176 55 W CB 0.828 30.332 29.460 0.075 0.000 1.433 55 W HN -0.238 nan 8.180 nan 0.000 0.562 56 S N 1.003 116.865 115.700 0.269 0.000 2.456 56 S HA 0.291 4.762 4.470 0.002 0.000 0.316 56 S C 1.053 175.796 174.600 0.238 0.000 1.089 56 S CA 0.102 58.355 58.200 0.087 0.000 1.101 56 S CB 1.190 64.441 63.200 0.085 0.000 0.995 56 S HN 0.518 nan 8.310 nan 0.000 0.468 57 S N 4.209 119.952 115.700 0.073 0.000 2.469 57 S HA -0.030 4.441 4.470 0.002 0.000 0.238 57 S C 1.607 176.300 174.600 0.156 0.000 0.998 57 S CA 0.697 59.032 58.200 0.224 0.000 0.957 57 S CB -0.289 62.958 63.200 0.078 0.000 0.764 57 S HN 0.802 nan 8.310 nan 0.000 0.514 58 A N 2.210 125.089 122.820 0.098 0.000 1.901 58 A HA 0.114 4.435 4.320 0.002 0.000 0.210 58 A C 2.492 180.128 177.584 0.086 0.000 1.208 58 A CA 1.339 53.420 52.037 0.074 0.000 0.644 58 A CB -1.273 17.753 19.000 0.042 0.000 0.863 58 A HN 0.659 nan 8.150 nan 0.000 0.454 59 T N -4.137 110.476 114.554 0.098 0.000 2.896 59 T HA 0.326 4.677 4.350 0.002 0.000 0.263 59 T C 1.666 176.434 174.700 0.114 0.000 1.050 59 T CA 1.549 63.706 62.100 0.095 0.000 1.140 59 T CB -0.270 68.655 68.868 0.095 0.000 0.877 59 T HN 1.735 nan 8.240 nan 0.000 0.457 60 G N 1.543 110.445 108.800 0.169 0.000 2.195 60 G HA2 -0.253 3.708 3.960 0.002 0.000 0.246 60 G HA3 -0.253 3.708 3.960 0.002 0.000 0.246 60 G C -0.010 174.984 174.900 0.156 0.000 0.984 60 G CA 0.053 45.249 45.100 0.161 0.000 0.633 60 G HN 0.727 nan 8.290 nan 0.000 0.525 61 N N -0.554 118.248 118.700 0.169 0.000 2.467 61 N HA 0.488 5.229 4.740 0.002 0.000 0.262 61 N C -0.512 175.139 175.510 0.236 0.000 1.234 61 N CA 0.046 53.192 53.050 0.161 0.000 0.952 61 N CB 1.587 40.153 38.487 0.132 0.000 1.158 61 N HN 0.090 nan 8.380 nan 0.000 0.463 62 V N 0.985 121.024 119.914 0.208 0.000 2.638 62 V HA 0.479 4.600 4.120 0.002 0.000 0.306 62 V C -0.050 176.194 176.094 0.251 0.000 1.052 62 V CA -0.863 61.597 62.300 0.267 0.000 0.885 62 V CB 1.484 33.443 31.823 0.227 0.000 0.999 62 V HN 0.815 nan 8.190 nan 0.000 0.424 63 A N 3.715 126.701 122.820 0.276 0.000 2.406 63 A HA 0.681 5.002 4.320 0.002 0.000 0.243 63 A C 0.435 178.197 177.584 0.297 0.000 1.082 63 A CA 0.009 52.199 52.037 0.255 0.000 0.786 63 A CB 0.333 19.496 19.000 0.271 0.000 1.029 63 A HN 0.789 nan 8.150 nan 0.000 0.495 64 S N -0.291 115.543 115.700 0.223 0.000 2.578 64 S HA 0.816 5.287 4.470 0.002 0.000 0.301 64 S C -0.799 173.895 174.600 0.156 0.000 1.091 64 S CA -0.287 58.019 58.200 0.176 0.000 1.032 64 S CB 1.035 64.271 63.200 0.060 0.000 1.064 64 S HN 0.885 nan 8.310 nan 0.000 0.508 65 F N 0.216 120.183 119.950 0.028 0.000 2.619 65 F HA 0.810 5.338 4.527 0.002 0.000 0.308 65 F C -1.675 173.979 175.800 -0.244 0.000 1.097 65 F CA -1.467 56.381 58.000 -0.253 0.000 0.953 65 F CB 0.926 39.648 39.000 -0.463 0.000 1.287 65 F HN 0.367 nan 8.300 nan 0.000 0.446 66 L N 2.606 123.758 121.223 -0.118 0.000 2.377 66 L HA 0.712 5.053 4.340 0.002 0.000 0.270 66 L C -0.940 175.820 176.870 -0.184 0.000 0.991 66 L CA 0.124 54.903 54.840 -0.101 0.000 0.851 66 L CB 1.348 43.324 42.059 -0.138 0.000 1.218 66 L HN 0.990 nan 8.230 nan 0.000 0.420 67 T N 2.918 117.475 114.554 0.006 0.000 2.861 67 T HA 0.823 5.174 4.350 0.002 0.000 0.287 67 T C -0.923 173.821 174.700 0.072 0.000 1.003 67 T CA -0.102 62.036 62.100 0.063 0.000 0.977 67 T CB 1.052 70.125 68.868 0.341 0.000 0.996 67 T HN 0.785 nan 8.240 nan 0.000 0.448 68 S N 3.589 119.357 115.700 0.114 0.000 2.549 68 S HA 0.929 5.400 4.470 0.002 0.000 0.280 68 S C -1.107 173.601 174.600 0.182 0.000 1.109 68 S CA -0.811 57.336 58.200 -0.089 0.000 0.905 68 S CB 1.344 64.487 63.200 -0.096 0.000 1.081 68 S HN 0.773 nan 8.310 nan 0.000 0.477 69 F N -1.083 118.963 119.950 0.159 0.000 2.711 69 F HA 0.894 5.424 4.527 0.004 0.000 0.313 69 F C -0.728 175.078 175.800 0.009 0.000 1.141 69 F CA -0.875 57.241 58.000 0.194 0.000 0.941 69 F CB 1.133 40.281 39.000 0.248 0.000 1.349 69 F HN 0.799 nan 8.300 nan 0.000 0.464 70 S N 0.990 116.849 115.700 0.264 0.000 2.536 70 S HA 0.916 5.387 4.470 0.002 0.000 0.287 70 S C -1.263 173.382 174.600 0.074 0.000 1.101 70 S CA -0.571 57.646 58.200 0.028 0.000 0.950 70 S CB 2.080 65.283 63.200 0.005 0.000 1.056 70 S HN 1.283 nan 8.310 nan 0.000 0.481 71 F N -0.923 119.027 119.950 -0.001 0.000 2.726 71 F HA 0.898 5.427 4.527 0.004 0.000 0.324 71 F C -0.842 174.967 175.800 0.014 0.000 1.140 71 F CA -1.058 56.912 58.000 -0.051 0.000 0.964 71 F CB 1.177 40.081 39.000 -0.160 0.000 1.399 71 F HN 0.802 nan 8.300 nan 0.000 0.491 72 E N 1.116 121.571 120.200 0.425 0.000 2.335 72 E HA 0.534 4.885 4.350 0.002 0.000 0.280 72 E C -2.046 174.724 176.600 0.283 0.000 0.918 72 E CA -0.899 55.683 56.400 0.303 0.000 0.765 72 E CB 2.197 31.986 29.700 0.149 0.000 1.218 72 E HN 0.839 nan 8.360 nan 0.000 0.425 73 M N 4.022 123.784 119.600 0.269 0.000 2.035 73 M HA 0.331 4.812 4.480 0.002 0.000 0.286 73 M C -0.756 175.610 176.300 0.110 0.000 0.907 73 M CA -0.546 54.871 55.300 0.196 0.000 0.935 73 M CB 1.746 34.512 32.600 0.276 0.000 1.557 73 M HN 0.177 nan 8.290 nan 0.000 0.426 74 K N 1.973 122.401 120.400 0.047 0.000 2.172 74 K HA 0.281 4.602 4.320 0.002 0.000 0.276 74 K C -0.623 175.974 176.600 -0.005 0.000 1.013 74 K CA -0.559 55.743 56.287 0.025 0.000 0.913 74 K CB 1.074 33.583 32.500 0.014 0.000 1.055 74 K HN 0.478 nan 8.250 nan 0.000 0.461 75 D N 2.707 123.114 120.400 0.012 0.000 2.371 75 D HA 0.209 4.850 4.640 0.002 0.000 0.242 75 D C 0.159 176.465 176.300 0.009 0.000 1.218 75 D CA 0.067 54.075 54.000 0.013 0.000 0.945 75 D CB 0.695 41.517 40.800 0.036 0.000 1.137 75 D HN 0.530 nan 8.370 nan 0.000 0.464 76 I N -2.953 117.638 120.570 0.034 0.000 2.512 76 I HA 0.330 4.501 4.170 0.002 0.000 0.287 76 I C -0.166 176.039 176.117 0.146 0.000 1.069 76 I CA -1.181 60.154 61.300 0.059 0.000 1.056 76 I CB 1.871 39.871 38.000 0.000 0.000 1.229 76 I HN 0.067 nan 8.210 nan 0.000 0.429 77 K N 5.703 126.163 120.400 0.101 0.000 2.502 77 K HA -0.173 4.149 4.320 0.002 0.000 0.268 77 K C -0.185 176.469 176.600 0.089 0.000 1.025 77 K CA 1.387 57.722 56.287 0.080 0.000 1.139 77 K CB 0.047 32.578 32.500 0.051 0.000 0.810 77 K HN 0.889 nan 8.250 nan 0.000 0.483 78 D N 1.713 122.118 120.400 0.008 0.000 2.716 78 D HA -0.235 4.406 4.640 0.002 0.000 0.239 78 D C -1.340 174.781 176.300 -0.297 0.000 1.125 78 D CA 1.264 55.188 54.000 -0.126 0.000 0.681 78 D CB -1.004 39.682 40.800 -0.190 0.000 1.070 78 D HN 0.397 nan 8.370 nan 0.000 0.432 79 Y N -0.455 119.841 120.300 -0.006 0.000 2.519 79 Y HA 0.242 4.793 4.550 0.002 0.000 0.336 79 Y C -0.239 175.660 175.900 -0.001 0.000 1.089 79 Y CA -1.121 56.971 58.100 -0.013 0.000 1.025 79 Y CB 1.337 39.779 38.460 -0.030 0.000 1.318 79 Y HN -0.280 nan 8.280 nan 0.000 0.452 80 D N 4.987 125.507 120.400 0.200 0.000 2.312 80 D HA 0.275 4.916 4.640 0.002 0.000 0.252 80 D C -2.677 173.685 176.300 0.104 0.000 1.150 80 D CA -1.226 52.858 54.000 0.140 0.000 0.870 80 D CB 0.900 41.770 40.800 0.117 0.000 1.153 80 D HN 0.039 nan 8.370 nan 0.000 0.457 81 P HA 0.275 nan 4.420 nan 0.000 0.269 81 P C -1.124 176.246 177.300 0.117 0.000 1.263 81 P CA 0.209 63.367 63.100 0.097 0.000 0.813 81 P CB 0.760 32.526 31.700 0.110 0.000 0.868 82 A N 3.205 126.062 122.820 0.062 0.000 2.566 82 A HA 0.357 4.678 4.320 0.002 0.000 0.290 82 A C 0.117 177.790 177.584 0.147 0.000 1.071 82 A CA -0.457 51.625 52.037 0.075 0.000 0.658 82 A CB 0.723 19.625 19.000 -0.163 0.000 1.285 82 A HN 0.305 nan 8.150 nan 0.000 0.427 83 D N -0.251 120.259 120.400 0.184 0.000 2.327 83 D HA 0.394 5.035 4.640 0.002 0.000 0.205 83 D C 0.878 177.227 176.300 0.081 0.000 0.989 83 D CA 1.973 56.029 54.000 0.093 0.000 0.873 83 D CB 0.904 41.726 40.800 0.036 0.000 0.955 83 D HN 1.431 nan 8.370 nan 0.000 0.515 84 G N 0.258 109.039 108.800 -0.031 0.000 2.355 84 G HA2 -0.014 3.947 3.960 0.002 0.000 0.619 84 G HA3 -0.014 3.947 3.960 0.002 0.000 0.619 84 G C -0.926 173.690 174.900 -0.475 0.000 1.337 84 G CA -0.856 44.158 45.100 -0.143 0.000 0.993 84 G HN 0.041 nan 8.290 nan 0.000 0.599 85 I N -0.001 120.325 120.570 -0.407 0.000 3.062 85 I HA 0.818 4.989 4.170 0.002 0.000 0.318 85 I C 0.385 176.428 176.117 -0.123 0.000 1.026 85 I CA -1.116 59.930 61.300 -0.423 0.000 1.096 85 I CB 1.882 39.480 38.000 -0.669 0.000 1.348 85 I HN 0.657 nan 8.210 nan 0.000 0.543 86 I N 2.056 122.613 120.570 -0.021 0.000 2.710 86 I HA 0.288 4.459 4.170 0.002 0.000 0.290 86 I C -1.908 174.370 176.117 0.269 0.000 1.318 86 I CA -0.510 60.886 61.300 0.160 0.000 1.045 86 I CB 2.137 40.157 38.000 0.034 0.000 1.307 86 I HN 0.423 nan 8.210 nan 0.000 0.424 87 F N 9.606 129.647 119.950 0.153 0.000 2.404 87 F HA 0.707 5.236 4.527 0.003 0.000 0.354 87 F C -1.261 174.622 175.800 0.139 0.000 1.122 87 F CA -0.764 57.160 58.000 -0.127 0.000 1.080 87 F CB 0.909 39.803 39.000 -0.178 0.000 1.131 87 F HN 0.306 nan 8.300 nan 0.000 0.471 88 F N 5.435 124.963 119.950 -0.703 0.000 2.664 88 F HA 0.838 5.366 4.527 0.001 0.000 0.317 88 F C -1.939 173.549 175.800 -0.520 0.000 1.108 88 F CA -2.028 55.700 58.000 -0.453 0.000 0.957 88 F CB 1.145 40.033 39.000 -0.186 0.000 1.365 88 F HN 0.230 nan 8.300 nan 0.000 0.475 89 I N 1.850 122.238 120.570 -0.304 0.000 2.498 89 I HA 0.814 4.985 4.170 0.002 0.000 0.290 89 I C -0.529 175.514 176.117 -0.124 0.000 1.032 89 I CA -0.977 60.004 61.300 -0.532 0.000 1.073 89 I CB 1.554 39.268 38.000 -0.477 0.000 1.251 89 I HN 1.024 nan 8.210 nan 0.000 0.426 90 A N 6.583 129.271 122.820 -0.220 0.000 2.569 90 A HA 0.911 5.232 4.320 0.002 0.000 0.290 90 A C -2.963 174.509 177.584 -0.186 0.000 1.136 90 A CA -1.796 50.206 52.037 -0.058 0.000 0.710 90 A CB 1.638 20.742 19.000 0.173 0.000 1.303 90 A HN 0.392 nan 8.150 nan 0.000 0.413 91 P HA 0.118 nan 4.420 nan 0.000 0.268 91 P C 0.576 177.793 177.300 -0.138 0.000 1.204 91 P CA 0.226 63.201 63.100 -0.209 0.000 0.768 91 P CB 0.499 32.040 31.700 -0.265 0.000 0.842 92 E N 2.348 122.473 120.200 -0.124 0.000 2.253 92 E HA -0.321 4.030 4.350 0.002 0.000 0.202 92 E C 0.523 177.076 176.600 -0.078 0.000 1.014 92 E CA 2.050 58.388 56.400 -0.103 0.000 0.823 92 E CB -0.734 28.911 29.700 -0.091 0.000 0.736 92 E HN 0.563 nan 8.360 nan 0.000 0.478 93 D N 0.587 120.947 120.400 -0.067 0.000 2.349 93 D HA -0.062 4.579 4.640 0.002 0.000 0.224 93 D C 0.431 176.709 176.300 -0.037 0.000 1.029 93 D CA 0.321 54.293 54.000 -0.047 0.000 0.879 93 D CB 0.006 40.785 40.800 -0.036 0.000 0.906 93 D HN 0.004 nan 8.370 nan 0.000 0.528 94 T N 0.984 115.515 114.554 -0.038 0.000 2.709 94 T HA -0.108 4.243 4.350 0.002 0.000 0.269 94 T C -0.097 174.595 174.700 -0.012 0.000 1.008 94 T CA 0.123 62.214 62.100 -0.014 0.000 1.194 94 T CB 0.078 68.964 68.868 0.029 0.000 0.986 94 T HN 0.103 nan 8.240 nan 0.000 0.508 95 Q N 3.536 123.324 119.800 -0.019 0.000 2.205 95 Q HA 0.431 4.772 4.340 0.002 0.000 0.249 95 Q C 0.249 176.224 176.000 -0.042 0.000 0.948 95 Q CA -0.783 55.006 55.803 -0.024 0.000 0.895 95 Q CB 1.788 30.514 28.738 -0.021 0.000 1.249 95 Q HN 0.834 nan 8.270 nan 0.000 0.458 96 I N 2.776 123.319 120.570 -0.044 0.000 2.396 96 I HA 0.164 4.335 4.170 0.002 0.000 0.289 96 I C -1.947 174.123 176.117 -0.078 0.000 1.056 96 I CA -1.563 59.694 61.300 -0.072 0.000 1.365 96 I CB 0.905 38.872 38.000 -0.054 0.000 1.407 96 I HN 0.327 nan 8.210 nan 0.000 0.509 97 P HA -0.028 nan 4.420 nan 0.000 0.270 97 P C -0.885 176.372 177.300 -0.072 0.000 1.216 97 P CA -0.164 62.877 63.100 -0.099 0.000 0.788 97 P CB 0.383 31.992 31.700 -0.152 0.000 0.883 98 A N 1.994 124.784 122.820 -0.050 0.000 2.520 98 A HA 0.431 4.753 4.320 0.002 0.000 0.245 98 A C 1.008 178.570 177.584 -0.037 0.000 1.072 98 A CA 0.353 52.370 52.037 -0.034 0.000 0.761 98 A CB -0.599 18.391 19.000 -0.018 0.000 1.004 98 A HN 0.635 nan 8.150 nan 0.000 0.499 99 G N 1.843 110.623 108.800 -0.033 0.000 2.432 99 G HA2 0.449 4.410 3.960 0.002 0.000 0.239 99 G HA3 0.449 4.410 3.960 0.002 0.000 0.239 99 G C 0.153 175.042 174.900 -0.017 0.000 1.291 99 G CA 0.251 45.332 45.100 -0.032 0.000 0.863 99 G HN 0.804 nan 8.290 nan 0.000 0.560 100 S N -0.241 115.453 115.700 -0.011 0.000 2.745 100 S HA 0.576 5.047 4.470 0.002 0.000 0.306 100 S C 0.978 175.583 174.600 0.009 0.000 1.137 100 S CA -0.262 57.944 58.200 0.009 0.000 0.900 100 S CB 1.732 64.950 63.200 0.030 0.000 1.176 100 S HN 0.747 nan 8.310 nan 0.000 0.520 101 I N -0.742 119.839 120.570 0.018 0.000 3.744 101 I HA 0.436 4.607 4.170 0.002 0.000 0.240 101 I C 1.836 177.960 176.117 0.012 0.000 1.096 101 I CA 0.560 61.866 61.300 0.011 0.000 1.558 101 I CB -0.911 37.094 38.000 0.009 0.000 1.531 101 I HN 0.728 nan 8.210 nan 0.000 0.459 102 G N 1.252 110.064 108.800 0.021 0.000 2.422 102 G HA2 -0.020 3.941 3.960 0.002 0.000 0.218 102 G HA3 -0.020 3.941 3.960 0.002 0.000 0.218 102 G C 1.123 176.042 174.900 0.033 0.000 1.146 102 G CA 0.551 45.664 45.100 0.020 0.000 0.769 102 G HN 0.686 nan 8.290 nan 0.000 0.547 103 G N -0.598 108.240 108.800 0.064 0.000 3.014 103 G HA2 0.390 4.351 3.960 0.002 0.000 0.239 103 G HA3 0.390 4.351 3.960 0.002 0.000 0.239 103 G C 0.508 175.490 174.900 0.136 0.000 1.249 103 G CA 0.349 45.528 45.100 0.133 0.000 0.867 103 G HN 1.053 nan 8.290 nan 0.000 0.607 104 G N -1.256 107.695 108.800 0.253 0.000 4.079 104 G HA2 0.424 4.385 3.960 0.002 0.000 0.271 104 G HA3 0.424 4.385 3.960 0.002 0.000 0.271 104 G C 0.596 175.537 174.900 0.068 0.000 1.144 104 G CA 0.649 45.851 45.100 0.170 0.000 0.700 104 G HN 1.039 nan 8.290 nan 0.000 0.500 105 T N -1.039 113.495 114.554 -0.032 0.000 3.129 105 T HA 0.144 4.495 4.350 0.002 0.000 0.251 105 T C 1.658 176.228 174.700 -0.216 0.000 1.117 105 T CA 0.053 62.040 62.100 -0.187 0.000 1.034 105 T CB -0.175 68.606 68.868 -0.145 0.000 0.968 105 T HN 0.680 nan 8.240 nan 0.000 0.526 106 L N 0.366 121.496 121.223 -0.154 0.000 4.137 106 L HA -0.260 4.081 4.340 0.002 0.000 0.421 106 L C 1.439 178.144 176.870 -0.275 0.000 1.162 106 L CA 0.527 55.252 54.840 -0.192 0.000 0.978 106 L CB -2.248 39.698 42.059 -0.188 0.000 1.957 106 L HN 0.708 nan 8.230 nan 0.000 0.978 107 G N -0.622 108.026 108.800 -0.253 0.000 2.179 107 G HA2 -0.247 3.714 3.960 0.002 0.000 0.257 107 G HA3 -0.247 3.714 3.960 0.002 0.000 0.257 107 G C 0.459 175.090 174.900 -0.448 0.000 1.010 107 G CA 0.722 45.651 45.100 -0.285 0.000 0.736 107 G HN 1.140 nan 8.290 nan 0.000 0.513 108 V N -3.340 116.239 119.914 -0.558 0.000 3.382 108 V HA 0.712 4.833 4.120 0.002 0.000 0.296 108 V C 0.564 176.293 176.094 -0.607 0.000 1.529 108 V CA 1.030 62.835 62.300 -0.825 0.000 1.048 108 V CB 0.089 30.993 31.823 -1.532 0.000 0.878 108 V HN 1.521 nan 8.190 nan 0.000 0.442 109 S N 0.352 115.847 115.700 -0.341 0.000 2.685 109 S HA 0.718 5.189 4.470 0.002 0.000 0.282 109 S C -0.907 173.644 174.600 -0.082 0.000 1.159 109 S CA -0.143 57.972 58.200 -0.142 0.000 0.833 109 S CB 2.056 65.202 63.200 -0.090 0.000 1.151 109 S HN 0.468 nan 8.310 nan 0.000 0.485 110 D N 0.206 120.597 120.400 -0.015 0.000 2.447 110 D HA 0.343 4.984 4.640 0.002 0.000 0.265 110 D C 1.244 177.573 176.300 0.048 0.000 1.250 110 D CA -0.242 53.764 54.000 0.012 0.000 1.046 110 D CB -0.783 40.036 40.800 0.032 0.000 1.095 110 D HN 0.473 nan 8.370 nan 0.000 0.555 111 T N -0.917 113.681 114.554 0.074 0.000 2.803 111 T HA -0.143 4.208 4.350 0.002 0.000 0.269 111 T C 1.436 176.268 174.700 0.220 0.000 1.052 111 T CA 1.045 63.221 62.100 0.128 0.000 1.136 111 T CB -0.165 68.754 68.868 0.084 0.000 0.864 111 T HN 0.308 nan 8.240 nan 0.000 0.467 112 K N 0.714 121.217 120.400 0.171 0.000 2.217 112 K HA 0.135 4.456 4.320 0.002 0.000 0.202 112 K C 1.924 178.716 176.600 0.320 0.000 1.051 112 K CA 0.929 57.343 56.287 0.211 0.000 0.952 112 K CB -0.517 32.055 32.500 0.119 0.000 0.736 112 K HN 0.567 nan 8.250 nan 0.000 0.453 113 G N 0.274 109.164 108.800 0.150 0.000 2.168 113 G HA2 -0.171 3.790 3.960 0.002 0.000 0.197 113 G HA3 -0.171 3.790 3.960 0.002 0.000 0.197 113 G C 0.186 175.094 174.900 0.014 0.000 0.997 113 G CA 0.067 45.124 45.100 -0.072 0.000 0.658 113 G HN 0.571 nan 8.290 nan 0.000 0.513 114 A N -0.393 122.467 122.820 0.066 0.000 2.264 114 A HA 1.060 5.381 4.320 0.002 0.000 0.304 114 A C 0.748 178.420 177.584 0.146 0.000 1.100 114 A CA 0.431 52.521 52.037 0.088 0.000 0.839 114 A CB 1.539 20.576 19.000 0.062 0.000 1.121 114 A HN 2.139 nan 8.150 nan 0.000 0.496 115 G N -1.048 107.877 108.800 0.209 0.000 2.355 115 G HA2 0.418 4.379 3.960 0.002 0.000 0.296 115 G HA3 0.418 4.379 3.960 0.002 0.000 0.296 115 G C -1.471 173.652 174.900 0.372 0.000 1.507 115 G CA -0.730 44.564 45.100 0.323 0.000 0.823 115 G HN 1.058 nan 8.290 nan 0.000 0.569 116 H N 0.348 119.574 119.070 0.259 0.000 2.724 116 H HA 0.643 5.199 4.556 0.002 0.000 0.278 116 H C -0.381 175.112 175.328 0.276 0.000 1.159 116 H CA -0.780 55.357 56.048 0.148 0.000 1.254 116 H CB 0.117 29.930 29.762 0.085 0.000 1.412 116 H HN 0.646 nan 8.280 nan 0.000 0.488 117 F N 1.793 121.878 119.950 0.226 0.000 2.900 117 F HA 0.510 5.037 4.527 0.001 0.000 0.321 117 F C -2.498 173.370 175.800 0.113 0.000 1.160 117 F CA -1.105 56.965 58.000 0.116 0.000 0.890 117 F CB 0.582 39.620 39.000 0.064 0.000 1.334 117 F HN 0.013 nan 8.300 nan 0.000 0.459 118 V N 0.941 120.921 119.914 0.110 0.000 2.668 118 V HA 0.926 5.048 4.120 0.002 0.000 0.304 118 V C -0.188 176.063 176.094 0.261 0.000 1.071 118 V CA 0.052 62.363 62.300 0.020 0.000 0.894 118 V CB 1.255 33.104 31.823 0.043 0.000 1.008 118 V HN 1.437 nan 8.190 nan 0.000 0.425 119 G N 2.501 111.479 108.800 0.296 0.000 2.649 119 G HA2 0.636 4.597 3.960 0.002 0.000 0.290 119 G HA3 0.636 4.597 3.960 0.002 0.000 0.290 119 G C -1.986 173.106 174.900 0.319 0.000 1.426 119 G CA -0.553 44.749 45.100 0.336 0.000 0.794 119 G HN 0.510 nan 8.290 nan 0.000 0.483 120 V N 1.091 121.242 119.914 0.394 0.000 2.384 120 V HA 0.493 4.614 4.120 0.002 0.000 0.287 120 V C -0.002 176.276 176.094 0.307 0.000 1.020 120 V CA -0.597 61.908 62.300 0.342 0.000 0.850 120 V CB 1.075 33.198 31.823 0.500 0.000 0.987 120 V HN 0.918 nan 8.190 nan 0.000 0.436 121 E N 4.051 124.305 120.200 0.090 0.000 2.202 121 E HA 0.593 4.944 4.350 0.002 0.000 0.272 121 E C -1.472 174.999 176.600 -0.216 0.000 0.951 121 E CA -0.708 55.736 56.400 0.073 0.000 0.813 121 E CB 1.775 31.511 29.700 0.061 0.000 1.151 121 E HN 0.463 nan 8.360 nan 0.000 0.398 122 F N 1.573 121.488 119.950 -0.058 0.000 2.471 122 F HA 0.194 4.721 4.527 0.000 0.000 0.318 122 F C -0.112 175.705 175.800 0.028 0.000 1.308 122 F CA -0.942 57.010 58.000 -0.082 0.000 1.162 122 F CB 0.884 39.758 39.000 -0.211 0.000 1.383 122 F HN 0.470 nan 8.300 nan 0.000 0.552 123 D N 1.235 121.628 120.400 -0.011 0.000 2.351 123 D HA 0.071 4.712 4.640 0.002 0.000 0.251 123 D C 1.006 177.323 176.300 0.029 0.000 1.137 123 D CA 0.303 54.248 54.000 -0.091 0.000 0.879 123 D CB 1.369 41.913 40.800 -0.427 0.000 1.181 123 D HN 0.440 nan 8.370 nan 0.000 0.448 124 T N 1.105 115.757 114.554 0.163 0.000 3.182 124 T HA 0.181 4.532 4.350 0.002 0.000 0.277 124 T C -0.181 174.683 174.700 0.272 0.000 1.013 124 T CA -0.553 61.667 62.100 0.200 0.000 0.900 124 T CB -0.441 68.549 68.868 0.203 0.000 1.098 124 T HN 0.350 nan 8.240 nan 0.000 0.543 125 Y N 0.952 121.331 120.300 0.132 0.000 2.358 125 Y HA 0.576 5.127 4.550 0.001 0.000 0.324 125 Y C -0.723 175.287 175.900 0.183 0.000 1.123 125 Y CA -1.167 57.017 58.100 0.140 0.000 1.067 125 Y CB 1.850 40.382 38.460 0.119 0.000 1.230 125 Y HN 0.086 nan 8.280 nan 0.000 0.429 126 S N 4.249 119.781 115.700 -0.279 0.000 2.548 126 S HA 0.409 4.880 4.470 0.002 0.000 0.277 126 S C -1.059 173.405 174.600 -0.226 0.000 1.315 126 S CA -0.291 57.816 58.200 -0.154 0.000 1.050 126 S CB -0.210 62.904 63.200 -0.143 0.000 0.918 126 S HN 0.663 nan 8.310 nan 0.000 0.497 127 N N 2.452 121.176 118.700 0.040 0.000 2.576 127 N HA 0.208 4.949 4.740 0.002 0.000 0.269 127 N C 0.684 176.192 175.510 -0.003 0.000 1.058 127 N CA -0.572 52.520 53.050 0.069 0.000 0.860 127 N CB 1.642 40.254 38.487 0.208 0.000 1.249 127 N HN 0.483 nan 8.380 nan 0.000 0.525 128 S N 1.296 116.969 115.700 -0.045 0.000 2.413 128 S HA -0.338 4.133 4.470 0.002 0.000 0.237 128 S C 1.465 176.014 174.600 -0.084 0.000 1.044 128 S CA 1.305 59.475 58.200 -0.051 0.000 1.024 128 S CB -0.360 62.809 63.200 -0.050 0.000 0.829 128 S HN 0.699 nan 8.310 nan 0.000 0.475 129 E N 0.510 120.599 120.200 -0.184 0.000 2.265 129 E HA -0.182 4.169 4.350 0.002 0.000 0.196 129 E C 0.427 176.781 176.600 -0.410 0.000 0.996 129 E CA 1.109 57.286 56.400 -0.371 0.000 0.832 129 E CB -0.495 28.835 29.700 -0.617 0.000 0.756 129 E HN 0.821 nan 8.360 nan 0.000 0.491 130 Y N -0.025 120.306 120.300 0.052 0.000 2.707 130 Y HA 0.287 4.838 4.550 0.002 0.000 0.249 130 Y C -0.043 175.881 175.900 0.040 0.000 1.166 130 Y CA -0.747 57.387 58.100 0.055 0.000 1.184 130 Y CB 0.180 38.689 38.460 0.082 0.000 1.240 130 Y HN -0.104 nan 8.280 nan 0.000 0.547 131 N N -0.375 118.392 118.700 0.113 0.000 2.878 131 N HA -0.208 4.533 4.740 0.002 0.000 0.247 131 N C -1.128 174.394 175.510 0.020 0.000 1.021 131 N CA 1.062 54.144 53.050 0.053 0.000 0.873 131 N CB -1.448 37.071 38.487 0.054 0.000 1.128 131 N HN 0.318 nan 8.380 nan 0.000 0.571 132 D N 1.060 121.494 120.400 0.056 0.000 2.581 132 D HA 0.048 4.689 4.640 0.002 0.000 0.238 132 D C -2.037 174.182 176.300 -0.135 0.000 1.145 132 D CA -0.151 53.840 54.000 -0.015 0.000 0.866 132 D CB 0.395 41.273 40.800 0.129 0.000 1.151 132 D HN 0.213 nan 8.370 nan 0.000 0.500 133 P HA -0.058 nan 4.420 nan 0.000 0.269 133 P C -1.634 175.603 177.300 -0.105 0.000 1.211 133 P CA -0.837 62.135 63.100 -0.213 0.000 0.781 133 P CB 0.241 31.764 31.700 -0.296 0.000 0.877 134 P HA -0.202 nan 4.420 nan 0.000 0.218 134 P C 0.497 177.796 177.300 -0.001 0.000 1.154 134 P CA 2.124 65.206 63.100 -0.029 0.000 0.872 134 P CB -0.264 31.425 31.700 -0.018 0.000 0.790 135 T N -4.595 109.985 114.554 0.044 0.000 2.773 135 T HA 0.372 4.723 4.350 0.002 0.000 0.278 135 T C -0.695 174.153 174.700 0.246 0.000 1.011 135 T CA -0.919 61.239 62.100 0.096 0.000 1.014 135 T CB 0.476 69.382 68.868 0.064 0.000 1.293 135 T HN -0.271 nan 8.240 nan 0.000 0.554 136 D N 2.089 122.608 120.400 0.199 0.000 2.548 136 D HA 0.278 4.919 4.640 0.002 0.000 0.231 136 D C 0.343 176.881 176.300 0.397 0.000 1.142 136 D CA 1.064 55.206 54.000 0.238 0.000 0.866 136 D CB 0.026 40.843 40.800 0.028 0.000 1.190 136 D HN 0.775 nan 8.370 nan 0.000 0.469 137 H N -1.850 117.415 119.070 0.325 0.000 2.990 137 H HA 0.618 5.175 4.556 0.001 0.000 0.336 137 H C -1.537 173.947 175.328 0.260 0.000 1.306 137 H CA -1.114 55.114 56.048 0.300 0.000 1.118 137 H CB 0.073 29.932 29.762 0.161 0.000 1.856 137 H HN 0.125 nan 8.280 nan 0.000 0.538 138 V N 0.592 120.591 119.914 0.142 0.000 2.495 138 V HA 0.680 4.801 4.120 0.002 0.000 0.298 138 V C 0.582 176.648 176.094 -0.046 0.000 1.031 138 V CA -0.001 62.157 62.300 -0.237 0.000 0.871 138 V CB 1.260 32.817 31.823 -0.443 0.000 0.988 138 V HN 1.076 nan 8.190 nan 0.000 0.432 139 G N 3.662 112.425 108.800 -0.062 0.000 2.816 139 G HA2 0.772 4.733 3.960 0.002 0.000 0.288 139 G HA3 0.772 4.733 3.960 0.002 0.000 0.288 139 G C -1.352 173.578 174.900 0.049 0.000 1.334 139 G CA -0.613 44.526 45.100 0.064 0.000 0.978 139 G HN 0.434 nan 8.290 nan 0.000 0.493 140 I N 1.690 122.309 120.570 0.083 0.000 2.466 140 I HA 0.262 4.433 4.170 0.002 0.000 0.279 140 I C -1.229 174.942 176.117 0.091 0.000 1.033 140 I CA -0.672 60.688 61.300 0.101 0.000 1.123 140 I CB 0.948 39.001 38.000 0.089 0.000 1.237 140 I HN 0.317 nan 8.210 nan 0.000 0.460 141 D N 5.119 125.588 120.400 0.115 0.000 2.210 141 D HA 0.508 5.149 4.640 0.002 0.000 0.249 141 D C -0.208 176.042 176.300 -0.083 0.000 1.062 141 D CA -0.037 53.999 54.000 0.061 0.000 0.891 141 D CB 2.342 43.270 40.800 0.214 0.000 1.186 141 D HN 0.112 nan 8.370 nan 0.000 0.432 142 V N 3.398 123.191 119.914 -0.203 0.000 2.439 142 V HA 0.241 4.362 4.120 0.002 0.000 0.277 142 V C -0.103 175.742 176.094 -0.414 0.000 1.008 142 V CA -0.940 61.190 62.300 -0.284 0.000 0.846 142 V CB 0.886 32.636 31.823 -0.121 0.000 1.031 142 V HN 0.615 nan 8.190 nan 0.000 0.441 143 N N 1.474 119.682 118.700 -0.820 0.000 2.713 143 N HA -0.187 4.554 4.740 0.002 0.000 0.251 143 N C 0.055 175.373 175.510 -0.319 0.000 1.117 143 N CA 1.675 54.342 53.050 -0.637 0.000 0.770 143 N CB -0.582 37.734 38.487 -0.285 0.000 1.137 143 N HN 0.881 nan 8.380 nan 0.000 0.566 144 S N -1.215 114.317 115.700 -0.280 0.000 2.548 144 S HA 0.383 4.854 4.470 0.002 0.000 0.278 144 S C 0.709 175.379 174.600 0.117 0.000 1.150 144 S CA -0.198 58.010 58.200 0.014 0.000 0.907 144 S CB 1.320 64.511 63.200 -0.014 0.000 1.108 144 S HN 0.261 nan 8.310 nan 0.000 0.459 145 V N 0.367 120.330 119.914 0.082 0.000 3.444 145 V HA 0.255 4.376 4.120 0.002 0.000 0.271 145 V C 0.740 176.850 176.094 0.027 0.000 1.188 145 V CA 1.257 63.558 62.300 0.001 0.000 1.168 145 V CB -0.542 31.100 31.823 -0.302 0.000 0.810 145 V HN 0.792 nan 8.190 nan 0.000 0.500 146 D N 2.040 122.475 120.400 0.058 0.000 2.517 146 D HA 0.169 4.810 4.640 0.002 0.000 0.220 146 D C 0.236 176.581 176.300 0.076 0.000 1.158 146 D CA 0.212 54.275 54.000 0.104 0.000 0.992 146 D CB 0.155 41.022 40.800 0.112 0.000 1.058 146 D HN 0.444 nan 8.370 nan 0.000 0.516 147 S N 1.274 117.030 115.700 0.094 0.000 2.593 147 S HA -0.081 4.390 4.470 0.002 0.000 0.303 147 S C 1.864 176.494 174.600 0.050 0.000 1.267 147 S CA -0.530 57.719 58.200 0.083 0.000 1.047 147 S CB 1.319 64.588 63.200 0.116 0.000 0.777 147 S HN 0.335 nan 8.310 nan 0.000 0.498 148 V N 2.958 122.895 119.914 0.039 0.000 2.323 148 V HA -0.020 4.101 4.120 0.002 0.000 0.244 148 V C 1.095 177.206 176.094 0.028 0.000 1.041 148 V CA 1.606 63.920 62.300 0.024 0.000 1.025 148 V CB -0.269 31.564 31.823 0.017 0.000 0.656 148 V HN 0.758 nan 8.190 nan 0.000 0.451 149 K N -0.157 120.267 120.400 0.039 0.000 2.477 149 K HA 0.518 4.839 4.320 0.002 0.000 0.255 149 K C -1.112 175.519 176.600 0.052 0.000 0.952 149 K CA -0.275 56.034 56.287 0.037 0.000 0.826 149 K CB 2.461 34.981 32.500 0.034 0.000 1.331 149 K HN 0.311 nan 8.250 nan 0.000 0.437 150 T N -1.480 113.103 114.554 0.048 0.000 2.868 150 T HA 0.569 4.920 4.350 0.002 0.000 0.306 150 T C -1.488 173.255 174.700 0.073 0.000 1.224 150 T CA -0.784 61.361 62.100 0.075 0.000 1.012 150 T CB 1.657 70.557 68.868 0.053 0.000 1.221 150 T HN 0.315 nan 8.240 nan 0.000 0.499 151 V N 1.833 121.813 119.914 0.110 0.000 2.888 151 V HA 0.644 4.765 4.120 0.002 0.000 0.309 151 V C -2.831 173.372 176.094 0.183 0.000 1.114 151 V CA -2.468 59.898 62.300 0.111 0.000 0.940 151 V CB 2.430 34.303 31.823 0.084 0.000 1.021 151 V HN 0.876 nan 8.190 nan 0.000 0.426 152 P HA 0.168 nan 4.420 nan 0.000 0.267 152 P C -1.587 175.890 177.300 0.296 0.000 1.209 152 P CA 0.510 63.732 63.100 0.203 0.000 0.763 152 P CB 0.178 31.955 31.700 0.127 0.000 0.816 153 W N 4.237 125.604 121.300 0.112 0.000 3.032 153 W HA 0.570 5.229 4.660 -0.001 0.000 0.341 153 W C -1.545 175.044 176.519 0.116 0.000 1.202 153 W CA -0.772 56.640 57.345 0.110 0.000 1.132 153 W CB 1.476 31.006 29.460 0.116 0.000 1.465 153 W HN 0.137 nan 8.180 nan 0.000 0.576 154 N N 1.974 120.187 118.700 -0.812 0.000 2.480 154 N HA 0.327 5.068 4.740 0.002 0.000 0.289 154 N C -1.731 173.055 175.510 -1.207 0.000 1.073 154 N CA -0.267 52.350 53.050 -0.721 0.000 0.885 154 N CB 2.005 40.301 38.487 -0.319 0.000 1.421 154 N HN 0.296 nan 8.380 nan 0.000 0.503 155 S N 2.434 117.520 115.700 -1.024 0.000 2.499 155 S HA 0.458 4.929 4.470 0.002 0.000 0.275 155 S C -0.682 173.755 174.600 -0.272 0.000 1.257 155 S CA -0.424 57.318 58.200 -0.763 0.000 1.050 155 S CB 0.217 63.178 63.200 -0.398 0.000 0.937 155 S HN 0.333 nan 8.310 nan 0.000 0.490 156 V N 5.136 124.975 119.914 -0.125 0.000 2.378 156 V HA 0.346 4.467 4.120 0.002 0.000 0.288 156 V C 0.474 176.589 176.094 0.034 0.000 1.016 156 V CA -0.743 61.536 62.300 -0.034 0.000 0.840 156 V CB 1.450 33.261 31.823 -0.021 0.000 0.994 156 V HN 0.944 nan 8.190 nan 0.000 0.431 157 S N 4.164 119.883 115.700 0.031 0.000 2.563 157 S HA 0.317 4.788 4.470 0.002 0.000 0.294 157 S C 1.413 176.043 174.600 0.050 0.000 1.279 157 S CA 1.030 59.259 58.200 0.049 0.000 1.069 157 S CB 0.052 63.273 63.200 0.034 0.000 0.828 157 S HN 2.004 nan 8.310 nan 0.000 0.497 158 G N 2.743 111.580 108.800 0.062 0.000 2.155 158 G HA2 -0.129 3.832 3.960 0.002 0.000 0.257 158 G HA3 -0.129 3.832 3.960 0.002 0.000 0.257 158 G C 0.146 175.081 174.900 0.058 0.000 0.983 158 G CA 0.248 45.380 45.100 0.054 0.000 0.676 158 G HN 1.417 nan 8.290 nan 0.000 0.528 159 A N -0.371 122.494 122.820 0.075 0.000 2.305 159 A HA 0.773 5.094 4.320 0.002 0.000 0.322 159 A C 0.270 177.893 177.584 0.066 0.000 1.187 159 A CA -0.257 51.819 52.037 0.065 0.000 0.825 159 A CB 1.698 20.738 19.000 0.068 0.000 1.164 159 A HN 1.028 nan 8.150 nan 0.000 0.498 160 V N 3.508 123.438 119.914 0.027 0.000 2.455 160 V HA 0.271 4.392 4.120 0.002 0.000 0.273 160 V C 0.049 176.088 176.094 -0.091 0.000 1.045 160 V CA -0.059 62.230 62.300 -0.018 0.000 0.976 160 V CB 1.069 32.886 31.823 -0.009 0.000 0.993 160 V HN 0.609 nan 8.190 nan 0.000 0.475 161 V N 5.981 125.730 119.914 -0.275 0.000 2.483 161 V HA 0.475 4.596 4.120 0.002 0.000 0.295 161 V C 0.035 175.862 176.094 -0.444 0.000 1.035 161 V CA -1.040 61.014 62.300 -0.410 0.000 0.896 161 V CB 1.747 33.094 31.823 -0.793 0.000 0.986 161 V HN 0.773 nan 8.190 nan 0.000 0.447 162 K N 2.883 123.115 120.400 -0.280 0.000 2.206 162 K HA 0.772 5.093 4.320 0.002 0.000 0.264 162 K C -1.462 174.961 176.600 -0.295 0.000 0.967 162 K CA -0.637 55.504 56.287 -0.244 0.000 0.844 162 K CB 2.271 34.688 32.500 -0.137 0.000 1.099 162 K HN 0.447 nan 8.250 nan 0.000 0.441 163 V N 2.297 121.945 119.914 -0.443 0.000 2.525 163 V HA 0.263 4.384 4.120 0.002 0.000 0.299 163 V C -0.558 175.176 176.094 -0.600 0.000 1.034 163 V CA -0.795 61.179 62.300 -0.544 0.000 0.863 163 V CB 1.984 33.310 31.823 -0.828 0.000 0.999 163 V HN 0.760 nan 8.190 nan 0.000 0.423 164 T N 4.513 118.879 114.554 -0.312 0.000 2.770 164 T HA 0.638 4.989 4.350 0.002 0.000 0.283 164 T C -0.366 174.259 174.700 -0.124 0.000 0.988 164 T CA -0.343 61.629 62.100 -0.214 0.000 0.957 164 T CB 1.525 70.319 68.868 -0.123 0.000 0.930 164 T HN 0.367 nan 8.240 nan 0.000 0.443 165 V N 5.063 124.936 119.914 -0.068 0.000 2.555 165 V HA 0.605 4.726 4.120 0.002 0.000 0.302 165 V C -0.304 175.840 176.094 0.084 0.000 1.038 165 V CA -0.834 61.517 62.300 0.085 0.000 0.887 165 V CB 1.810 33.797 31.823 0.272 0.000 0.991 165 V HN 0.797 nan 8.190 nan 0.000 0.434 166 I N 3.867 124.456 120.570 0.032 0.000 2.582 166 I HA 0.459 4.630 4.170 0.002 0.000 0.292 166 I C -1.673 174.350 176.117 -0.157 0.000 1.066 166 I CA -0.746 60.511 61.300 -0.072 0.000 1.053 166 I CB 2.378 40.331 38.000 -0.078 0.000 1.241 166 I HN 0.658 nan 8.210 nan 0.000 0.421 167 Y N 4.770 124.774 120.300 -0.492 0.000 2.338 167 Y HA 0.371 4.923 4.550 0.002 0.000 0.333 167 Y C -0.796 174.917 175.900 -0.313 0.000 0.968 167 Y CA -0.686 57.100 58.100 -0.522 0.000 1.123 167 Y CB 1.474 39.282 38.460 -1.087 0.000 1.165 167 Y HN 0.482 nan 8.280 nan 0.000 0.452 168 D N 2.771 122.785 120.400 -0.642 0.000 2.280 168 D HA 0.150 4.791 4.640 0.002 0.000 0.243 168 D C 1.005 177.089 176.300 -0.360 0.000 1.129 168 D CA 0.440 54.215 54.000 -0.376 0.000 0.848 168 D CB 1.508 42.131 40.800 -0.296 0.000 1.107 168 D HN 0.625 nan 8.370 nan 0.000 0.471 169 S N 2.223 117.888 115.700 -0.058 0.000 2.365 169 S HA -0.259 4.212 4.470 0.002 0.000 0.225 169 S C 1.814 176.425 174.600 0.019 0.000 1.039 169 S CA 1.675 59.927 58.200 0.086 0.000 1.033 169 S CB -0.585 62.675 63.200 0.100 0.000 0.887 169 S HN 0.496 nan 8.310 nan 0.000 0.447 170 S N 2.565 118.242 115.700 -0.039 0.000 2.311 170 S HA -0.110 4.361 4.470 0.002 0.000 0.209 170 S C 2.268 176.821 174.600 -0.078 0.000 1.029 170 S CA 1.465 59.641 58.200 -0.041 0.000 0.968 170 S CB -2.004 61.174 63.200 -0.038 0.000 0.946 170 S HN 0.829 nan 8.310 nan 0.000 0.450 171 T N 0.092 114.577 114.554 -0.115 0.000 3.052 171 T HA -0.038 4.313 4.350 0.002 0.000 0.270 171 T C 0.627 175.221 174.700 -0.176 0.000 1.147 171 T CA 1.171 63.193 62.100 -0.129 0.000 1.089 171 T CB -1.136 67.651 68.868 -0.135 0.000 0.875 171 T HN 0.585 nan 8.240 nan 0.000 0.541 172 K N 1.024 121.273 120.400 -0.252 0.000 3.012 172 K HA -0.132 4.190 4.320 0.002 0.000 0.259 172 K C -0.674 175.677 176.600 -0.414 0.000 0.989 172 K CA 0.817 56.920 56.287 -0.308 0.000 0.728 172 K CB -2.425 30.050 32.500 -0.042 0.000 1.260 172 K HN 0.520 nan 8.250 nan 0.000 0.480 173 T N 1.456 115.681 114.554 -0.549 0.000 2.743 173 T HA 0.358 4.709 4.350 0.002 0.000 0.292 173 T C -0.231 174.226 174.700 -0.405 0.000 0.972 173 T CA -0.742 61.145 62.100 -0.356 0.000 0.967 173 T CB 1.060 69.790 68.868 -0.228 0.000 0.926 173 T HN 0.182 nan 8.240 nan 0.000 0.459 174 L N 4.170 125.325 121.223 -0.114 0.000 2.261 174 L HA 0.523 4.864 4.340 0.002 0.000 0.289 174 L C -0.365 176.537 176.870 0.054 0.000 1.059 174 L CA 0.159 55.057 54.840 0.096 0.000 0.816 174 L CB 0.539 42.780 42.059 0.302 0.000 1.191 174 L HN 0.497 nan 8.230 nan 0.000 0.431 175 S N 4.425 120.142 115.700 0.028 0.000 2.640 175 S HA 0.641 5.112 4.470 0.002 0.000 0.320 175 S C -0.384 174.248 174.600 0.053 0.000 1.097 175 S CA -0.624 57.589 58.200 0.023 0.000 1.092 175 S CB 1.412 64.597 63.200 -0.025 0.000 0.988 175 S HN 0.408 nan 8.310 nan 0.000 0.470 176 V N 1.945 121.900 119.914 0.068 0.000 2.837 176 V HA 0.904 5.025 4.120 0.002 0.000 0.310 176 V C 0.131 176.240 176.094 0.026 0.000 1.059 176 V CA -0.742 61.602 62.300 0.073 0.000 1.004 176 V CB 1.640 33.527 31.823 0.107 0.000 1.045 176 V HN 0.956 nan 8.190 nan 0.000 0.465 177 A N 2.664 125.489 122.820 0.009 0.000 2.530 177 A HA 0.660 4.981 4.320 0.002 0.000 0.279 177 A C -1.102 176.472 177.584 -0.016 0.000 1.109 177 A CA -0.367 51.665 52.037 -0.007 0.000 0.763 177 A CB 1.198 20.185 19.000 -0.021 0.000 1.257 177 A HN 0.578 nan 8.150 nan 0.000 0.424 178 V N 2.704 122.621 119.914 0.005 0.000 2.385 178 V HA 0.367 4.488 4.120 0.002 0.000 0.269 178 V C 0.365 176.483 176.094 0.040 0.000 1.043 178 V CA 0.040 62.347 62.300 0.013 0.000 0.906 178 V CB 1.144 32.941 31.823 -0.043 0.000 0.995 178 V HN 0.817 nan 8.190 nan 0.000 0.467 179 T N 5.857 120.412 114.554 0.002 0.000 2.733 179 T HA 0.312 4.663 4.350 0.002 0.000 0.294 179 T C 0.264 175.001 174.700 0.060 0.000 0.956 179 T CA -0.422 61.693 62.100 0.024 0.000 0.987 179 T CB 0.147 69.003 68.868 -0.020 0.000 0.920 179 T HN 0.613 nan 8.240 nan 0.000 0.470 180 N N 2.277 121.052 118.700 0.125 0.000 2.379 180 N HA 0.093 4.834 4.740 0.002 0.000 0.260 180 N C 1.052 176.608 175.510 0.077 0.000 1.254 180 N CA -0.486 52.655 53.050 0.151 0.000 0.958 180 N CB 0.950 39.553 38.487 0.194 0.000 1.208 180 N HN 0.557 nan 8.380 nan 0.000 0.532 181 D N 0.413 120.855 120.400 0.069 0.000 2.104 181 D HA -0.163 4.478 4.640 0.002 0.000 0.194 181 D C 1.567 177.887 176.300 0.034 0.000 0.994 181 D CA 1.489 55.514 54.000 0.041 0.000 0.830 181 D CB -0.099 40.724 40.800 0.038 0.000 0.959 181 D HN 0.709 nan 8.370 nan 0.000 0.452 182 N N -1.865 116.858 118.700 0.039 0.000 2.364 182 N HA -0.061 4.680 4.740 0.002 0.000 0.183 182 N C 1.465 176.993 175.510 0.031 0.000 1.022 182 N CA 1.106 54.175 53.050 0.031 0.000 0.883 182 N CB 0.295 38.800 38.487 0.031 0.000 0.965 182 N HN 0.298 nan 8.380 nan 0.000 0.438 183 G N 0.347 109.170 108.800 0.038 0.000 3.180 183 G HA2 -0.214 3.747 3.960 0.002 0.000 0.197 183 G HA3 -0.214 3.747 3.960 0.002 0.000 0.197 183 G C -0.720 174.206 174.900 0.042 0.000 1.149 183 G CA -0.071 45.048 45.100 0.032 0.000 0.847 183 G HN 0.367 nan 8.290 nan 0.000 0.469 184 D N 1.799 122.230 120.400 0.053 0.000 2.601 184 D HA 0.373 5.014 4.640 0.002 0.000 0.229 184 D C 0.981 177.331 176.300 0.083 0.000 1.140 184 D CA 1.167 55.206 54.000 0.065 0.000 0.862 184 D CB 0.493 41.338 40.800 0.075 0.000 1.192 184 D HN 0.851 nan 8.370 nan 0.000 0.480 185 I N -1.884 118.730 120.570 0.073 0.000 2.474 185 I HA 0.518 4.690 4.170 0.002 0.000 0.294 185 I C -0.424 175.747 176.117 0.091 0.000 1.005 185 I CA -0.727 60.618 61.300 0.074 0.000 1.113 185 I CB 2.124 40.148 38.000 0.040 0.000 1.289 185 I HN -0.013 nan 8.210 nan 0.000 0.436 186 T N 3.586 118.204 114.554 0.106 0.000 2.823 186 T HA 0.664 5.015 4.350 0.002 0.000 0.279 186 T C -0.068 174.661 174.700 0.049 0.000 0.998 186 T CA -0.516 61.650 62.100 0.109 0.000 0.994 186 T CB 1.695 70.672 68.868 0.182 0.000 0.960 186 T HN 0.906 nan 8.240 nan 0.000 0.448 187 T N 0.570 115.148 114.554 0.040 0.000 2.916 187 T HA 0.799 5.150 4.350 0.002 0.000 0.305 187 T C -0.954 173.757 174.700 0.019 0.000 1.119 187 T CA -0.815 61.296 62.100 0.019 0.000 1.008 187 T CB 1.491 70.368 68.868 0.016 0.000 1.129 187 T HN 0.684 nan 8.240 nan 0.000 0.480 188 I N 0.966 121.544 120.570 0.012 0.000 2.913 188 I HA 0.808 4.979 4.170 0.002 0.000 0.302 188 I C -1.784 174.347 176.117 0.023 0.000 1.246 188 I CA -1.068 60.242 61.300 0.017 0.000 1.010 188 I CB 1.939 39.944 38.000 0.009 0.000 1.259 188 I HN 1.230 nan 8.210 nan 0.000 0.434 189 A N 4.559 127.393 122.820 0.023 0.000 2.574 189 A HA 0.809 5.130 4.320 0.002 0.000 0.297 189 A C -1.584 176.013 177.584 0.023 0.000 1.062 189 A CA -0.403 51.646 52.037 0.020 0.000 0.686 189 A CB 2.084 21.083 19.000 -0.002 0.000 1.285 189 A HN 0.622 nan 8.150 nan 0.000 0.403 190 Q N 0.332 120.149 119.800 0.028 0.000 2.438 190 Q HA 0.536 4.877 4.340 0.002 0.000 0.272 190 Q C -1.988 174.028 176.000 0.027 0.000 0.994 190 Q CA -0.403 55.418 55.803 0.030 0.000 0.887 190 Q CB 2.115 30.885 28.738 0.053 0.000 1.432 190 Q HN 0.863 nan 8.270 nan 0.000 0.392 191 V N 3.153 123.074 119.914 0.011 0.000 2.530 191 V HA 0.638 4.760 4.120 0.002 0.000 0.282 191 V C -0.598 175.528 176.094 0.053 0.000 1.048 191 V CA -0.200 62.103 62.300 0.005 0.000 0.997 191 V CB 1.326 33.140 31.823 -0.015 0.000 0.987 191 V HN 0.605 nan 8.190 nan 0.000 0.477 192 V N 3.910 123.890 119.914 0.110 0.000 2.610 192 V HA 0.249 4.371 4.120 0.002 0.000 0.288 192 V C -0.462 175.735 176.094 0.172 0.000 1.055 192 V CA -0.815 61.566 62.300 0.135 0.000 0.902 192 V CB 1.787 33.718 31.823 0.180 0.000 1.030 192 V HN 0.848 nan 8.190 nan 0.000 0.448 193 D N 4.177 124.624 120.400 0.079 0.000 2.348 193 D HA 0.172 4.813 4.640 0.002 0.000 0.259 193 D C 1.146 177.460 176.300 0.023 0.000 1.296 193 D CA 0.180 54.210 54.000 0.049 0.000 0.931 193 D CB 1.153 41.934 40.800 -0.032 0.000 1.067 193 D HN 0.517 nan 8.370 nan 0.000 0.503 194 L N 3.572 124.836 121.223 0.069 0.000 2.131 194 L HA -0.155 4.186 4.340 0.002 0.000 0.210 194 L C 2.408 179.217 176.870 -0.101 0.000 1.092 194 L CA 0.965 55.812 54.840 0.012 0.000 0.759 194 L CB -0.208 41.837 42.059 -0.024 0.000 0.903 194 L HN 0.360 nan 8.230 nan 0.000 0.435 195 K N 0.186 120.385 120.400 -0.334 0.000 2.439 195 K HA -0.080 4.241 4.320 0.002 0.000 0.197 195 K C 1.785 178.012 176.600 -0.621 0.000 1.041 195 K CA 0.876 56.582 56.287 -0.967 0.000 0.970 195 K CB 0.160 32.069 32.500 -0.986 0.000 0.773 195 K HN 0.282 nan 8.250 nan 0.000 0.479 196 A N 0.407 123.064 122.820 -0.271 0.000 2.014 196 A HA 0.069 4.390 4.320 0.002 0.000 0.210 196 A C 1.517 179.067 177.584 -0.057 0.000 1.188 196 A CA 0.305 52.249 52.037 -0.155 0.000 0.731 196 A CB 0.187 19.123 19.000 -0.106 0.000 0.858 196 A HN 0.064 nan 8.150 nan 0.000 0.464 197 K N -0.628 119.767 120.400 -0.008 0.000 2.335 197 K HA 0.382 4.703 4.320 0.002 0.000 0.195 197 K C 0.098 176.836 176.600 0.229 0.000 1.058 197 K CA 0.318 56.640 56.287 0.059 0.000 0.988 197 K CB 0.081 32.598 32.500 0.029 0.000 0.880 197 K HN 0.400 nan 8.250 nan 0.000 0.513 198 L N 2.994 124.346 121.223 0.215 0.000 2.333 198 L HA 0.390 4.731 4.340 0.002 0.000 0.269 198 L C -2.271 174.847 176.870 0.413 0.000 1.010 198 L CA -2.284 52.719 54.840 0.272 0.000 0.818 198 L CB 1.950 44.103 42.059 0.157 0.000 1.306 198 L HN -0.116 nan 8.230 nan 0.000 0.430 199 P HA 0.105 nan 4.420 nan 0.000 0.275 199 P C -0.054 177.299 177.300 0.088 0.000 1.266 199 P CA -0.299 62.943 63.100 0.237 0.000 0.793 199 P CB 0.932 32.672 31.700 0.066 0.000 1.074 200 E N 0.177 120.151 120.200 -0.376 0.000 2.070 200 E HA -0.185 4.166 4.350 0.002 0.000 0.197 200 E C 0.351 176.714 176.600 -0.395 0.000 1.004 200 E CA 1.407 57.270 56.400 -0.896 0.000 0.805 200 E CB -0.159 29.021 29.700 -0.866 0.000 0.744 200 E HN 0.405 nan 8.360 nan 0.000 0.451 201 R N 0.799 121.160 120.500 -0.231 0.000 2.229 201 R HA 0.261 4.602 4.340 0.002 0.000 0.328 201 R C -0.289 175.935 176.300 -0.126 0.000 1.009 201 R CA -0.421 55.593 56.100 -0.144 0.000 0.864 201 R CB 1.495 31.724 30.300 -0.120 0.000 1.085 201 R HN -0.027 nan 8.270 nan 0.000 0.453 202 V N -1.051 118.779 119.914 -0.140 0.000 3.145 202 V HA 0.659 4.780 4.120 0.002 0.000 0.311 202 V C -0.527 175.400 176.094 -0.277 0.000 1.238 202 V CA -1.113 61.050 62.300 -0.228 0.000 1.066 202 V CB 2.220 33.852 31.823 -0.318 0.000 1.144 202 V HN 0.581 nan 8.190 nan 0.000 0.465 203 K N 0.265 120.423 120.400 -0.403 0.000 2.422 203 K HA 0.653 4.974 4.320 0.002 0.000 0.251 203 K C -2.004 174.198 176.600 -0.663 0.000 0.933 203 K CA -0.319 55.747 56.287 -0.368 0.000 0.798 203 K CB 2.356 34.723 32.500 -0.222 0.000 1.238 203 K HN 0.587 nan 8.250 nan 0.000 0.428 204 F N 0.392 120.158 119.950 -0.307 0.000 2.450 204 F HA 0.667 5.195 4.527 0.002 0.000 0.332 204 F C 0.896 176.454 175.800 -0.403 0.000 1.093 204 F CA 0.028 57.767 58.000 -0.436 0.000 1.003 204 F CB 2.187 41.033 39.000 -0.257 0.000 1.151 204 F HN 0.656 nan 8.300 nan 0.000 0.474 205 G N 1.317 109.665 108.800 -0.752 0.000 2.488 205 G HA2 0.563 4.524 3.960 0.002 0.000 0.301 205 G HA3 0.563 4.524 3.960 0.002 0.000 0.301 205 G C -2.291 172.094 174.900 -0.858 0.000 1.339 205 G CA -0.764 43.922 45.100 -0.691 0.000 0.803 205 G HN 0.267 nan 8.290 nan 0.000 0.482 206 F N 0.225 120.062 119.950 -0.188 0.000 2.520 206 F HA 0.811 5.339 4.527 0.001 0.000 0.322 206 F C 0.555 176.403 175.800 0.080 0.000 1.103 206 F CA -0.686 57.265 58.000 -0.082 0.000 0.926 206 F CB 2.695 41.521 39.000 -0.290 0.000 1.154 206 F HN 0.499 nan 8.300 nan 0.000 0.453 207 S N 1.344 117.172 115.700 0.213 0.000 2.599 207 S HA 0.964 5.435 4.470 0.002 0.000 0.287 207 S C -1.086 173.434 174.600 -0.133 0.000 1.105 207 S CA -0.271 57.919 58.200 -0.017 0.000 0.899 207 S CB 1.616 64.636 63.200 -0.299 0.000 1.100 207 S HN 0.967 nan 8.310 nan 0.000 0.482 208 A N 1.336 124.060 122.820 -0.161 0.000 2.588 208 A HA 0.957 5.278 4.320 0.002 0.000 0.290 208 A C -0.855 176.650 177.584 -0.130 0.000 1.136 208 A CA -0.287 51.621 52.037 -0.216 0.000 0.681 208 A CB 1.193 20.044 19.000 -0.249 0.000 1.282 208 A HN 1.752 nan 8.150 nan 0.000 0.421 209 S N -1.489 114.163 115.700 -0.079 0.000 2.595 209 S HA 0.851 5.322 4.470 0.002 0.000 0.270 209 S C -0.344 174.280 174.600 0.040 0.000 1.145 209 S CA -0.082 58.101 58.200 -0.029 0.000 0.825 209 S CB 0.942 64.102 63.200 -0.068 0.000 1.107 209 S HN 2.399 nan 8.310 nan 0.000 0.461 210 G N 0.134 108.933 108.800 -0.001 0.000 2.725 210 G HA2 0.801 4.762 3.960 0.002 0.000 0.288 210 G HA3 0.801 4.762 3.960 0.002 0.000 0.288 210 G C -0.623 174.250 174.900 -0.045 0.000 1.399 210 G CA -0.206 44.879 45.100 -0.025 0.000 0.859 210 G HN 1.590 nan 8.290 nan 0.000 0.479 211 S N -1.187 114.474 115.700 -0.064 0.000 2.874 211 S HA 0.522 4.993 4.470 0.002 0.000 0.318 211 S C 1.207 175.795 174.600 -0.019 0.000 1.109 211 S CA -0.641 57.531 58.200 -0.046 0.000 0.878 211 S CB 1.023 64.175 63.200 -0.079 0.000 1.307 211 S HN 0.603 nan 8.310 nan 0.000 0.592 212 L N 0.043 121.268 121.223 0.004 0.000 2.044 212 L HA 0.195 4.536 4.340 0.002 0.000 0.205 212 L C 1.985 178.913 176.870 0.096 0.000 1.075 212 L CA 1.853 56.716 54.840 0.039 0.000 0.747 212 L CB -0.883 41.193 42.059 0.029 0.000 0.903 212 L HN 0.943 nan 8.230 nan 0.000 0.435 213 G N -1.385 107.454 108.800 0.065 0.000 2.921 213 G HA2 0.148 4.110 3.960 0.002 0.000 0.213 213 G HA3 0.148 4.110 3.960 0.002 0.000 0.213 213 G C 0.577 175.560 174.900 0.138 0.000 1.143 213 G CA 0.423 45.585 45.100 0.103 0.000 0.764 213 G HN 0.444 nan 8.290 nan 0.000 0.542 214 G N 0.319 109.123 108.800 0.006 0.000 2.437 214 G HA2 0.662 4.623 3.960 0.002 0.000 0.315 214 G HA3 0.662 4.623 3.960 0.002 0.000 0.315 214 G C -0.639 174.209 174.900 -0.085 0.000 1.210 214 G CA -0.632 44.422 45.100 -0.077 0.000 0.943 214 G HN 0.232 nan 8.290 nan 0.000 0.471 215 R N 0.985 121.420 120.500 -0.108 0.000 2.710 215 R HA 0.622 4.963 4.340 0.002 0.000 0.270 215 R C -0.910 175.235 176.300 -0.258 0.000 1.021 215 R CA -0.901 55.033 56.100 -0.276 0.000 0.889 215 R CB 2.491 32.436 30.300 -0.592 0.000 1.243 215 R HN 0.821 nan 8.270 nan 0.000 0.464 216 Q N 0.806 120.399 119.800 -0.345 0.000 2.900 216 Q HA 0.370 4.711 4.340 0.002 0.000 0.297 216 Q C -1.439 174.254 176.000 -0.511 0.000 0.889 216 Q CA -0.934 54.669 55.803 -0.333 0.000 0.777 216 Q CB 0.886 29.492 28.738 -0.219 0.000 1.518 216 Q HN 0.463 nan 8.270 nan 0.000 0.430 217 I N 1.285 121.645 120.570 -0.349 0.000 2.428 217 I HA 0.292 4.463 4.170 0.002 0.000 0.289 217 I C -0.594 175.348 176.117 -0.293 0.000 1.019 217 I CA -0.502 60.621 61.300 -0.296 0.000 1.351 217 I CB 0.704 38.625 38.000 -0.132 0.000 1.412 217 I HN 0.546 nan 8.210 nan 0.000 0.513 218 H N 6.343 125.372 119.070 -0.067 0.000 2.792 218 H HA 0.454 5.011 4.556 0.001 0.000 0.298 218 H C -0.925 174.347 175.328 -0.093 0.000 1.042 218 H CA -0.613 55.385 56.048 -0.084 0.000 1.300 218 H CB 1.049 30.740 29.762 -0.119 0.000 1.431 218 H HN 0.323 nan 8.280 nan 0.000 0.496 219 L N 4.531 125.792 121.223 0.064 0.000 2.287 219 L HA 0.337 4.678 4.340 0.002 0.000 0.287 219 L C -0.460 176.409 176.870 -0.002 0.000 1.022 219 L CA -0.885 53.964 54.840 0.015 0.000 0.814 219 L CB 1.394 43.479 42.059 0.044 0.000 1.217 219 L HN 0.581 nan 8.230 nan 0.000 0.420 220 I N 4.402 124.898 120.570 -0.124 0.000 2.291 220 I HA 0.218 4.389 4.170 0.002 0.000 0.290 220 I C 1.211 177.342 176.117 0.022 0.000 1.050 220 I CA 0.035 61.209 61.300 -0.210 0.000 1.245 220 I CB 1.185 38.856 38.000 -0.548 0.000 1.405 220 I HN 0.675 nan 8.210 nan 0.000 0.478 221 R N 3.349 123.936 120.500 0.145 0.000 2.100 221 R HA 0.060 4.401 4.340 0.002 0.000 0.220 221 R C 0.499 177.041 176.300 0.404 0.000 1.091 221 R CA 0.559 56.808 56.100 0.250 0.000 0.986 221 R CB 0.102 30.494 30.300 0.154 0.000 0.888 221 R HN 0.722 nan 8.270 nan 0.000 0.444 222 S N -1.585 114.360 115.700 0.409 0.000 2.588 222 S HA 0.482 4.953 4.470 0.002 0.000 0.269 222 S C -2.153 172.850 174.600 0.672 0.000 1.157 222 S CA -1.046 57.439 58.200 0.474 0.000 0.824 222 S CB 2.001 65.369 63.200 0.280 0.000 1.126 222 S HN 0.270 nan 8.310 nan 0.000 0.464 223 W N 2.082 123.682 121.300 0.500 0.000 3.624 223 W HA 0.666 5.326 4.660 0.001 0.000 0.312 223 W C -1.572 175.212 176.519 0.441 0.000 1.203 223 W CA -0.295 57.420 57.345 0.616 0.000 1.225 223 W CB 1.653 31.682 29.460 0.949 0.000 1.321 223 W HN 1.310 nan 8.180 nan 0.000 0.506 224 S N 5.327 121.243 115.700 0.360 0.000 2.614 224 S HA 0.823 5.294 4.470 0.002 0.000 0.288 224 S C -1.637 172.763 174.600 -0.332 0.000 1.137 224 S CA -0.509 57.602 58.200 -0.148 0.000 0.992 224 S CB 1.877 65.041 63.200 -0.060 0.000 1.026 224 S HN 0.554 nan 8.310 nan 0.000 0.486 225 F N 1.738 121.018 119.950 -1.116 0.000 2.576 225 F HA 0.802 5.330 4.527 0.002 0.000 0.313 225 F C -1.042 174.195 175.800 -0.939 0.000 1.078 225 F CA -0.085 57.266 58.000 -1.081 0.000 0.921 225 F CB 2.357 40.346 39.000 -1.685 0.000 1.232 225 F HN 0.705 nan 8.300 nan 0.000 0.459 226 T N 3.018 116.856 114.554 -1.194 0.000 3.295 226 T HA 0.512 4.863 4.350 0.002 0.000 0.331 226 T C -1.551 172.679 174.700 -0.784 0.000 1.142 226 T CA -0.819 60.846 62.100 -0.725 0.000 1.078 226 T CB 1.302 69.928 68.868 -0.403 0.000 1.150 226 T HN 0.733 nan 8.240 nan 0.000 0.465 227 S N 1.703 117.174 115.700 -0.381 0.000 2.536 227 S HA 0.870 5.341 4.470 0.002 0.000 0.287 227 S C -0.840 173.770 174.600 0.017 0.000 1.101 227 S CA -0.775 57.359 58.200 -0.109 0.000 0.950 227 S CB 2.082 65.366 63.200 0.141 0.000 1.056 227 S HN 0.508 nan 8.310 nan 0.000 0.481 228 T N 2.930 117.515 114.554 0.053 0.000 2.879 228 T HA 0.532 4.883 4.350 0.002 0.000 0.290 228 T C -1.361 173.395 174.700 0.092 0.000 0.993 228 T CA -0.457 61.675 62.100 0.054 0.000 0.975 228 T CB 1.192 70.071 68.868 0.018 0.000 0.981 228 T HN 0.678 nan 8.240 nan 0.000 0.439 229 L N 4.942 126.221 121.223 0.094 0.000 2.295 229 L HA 0.607 4.948 4.340 0.002 0.000 0.281 229 L C -0.641 176.277 176.870 0.080 0.000 1.018 229 L CA -0.580 54.325 54.840 0.108 0.000 0.841 229 L CB 0.309 42.440 42.059 0.121 0.000 1.218 229 L HN 0.661 nan 8.230 nan 0.000 0.424 230 I N 4.639 125.255 120.570 0.076 0.000 2.556 230 I HA 0.209 4.380 4.170 0.002 0.000 0.284 230 I C -0.033 176.121 176.117 0.061 0.000 1.114 230 I CA 0.444 61.779 61.300 0.058 0.000 1.418 230 I CB 0.797 38.828 38.000 0.051 0.000 1.394 230 I HN 0.774 nan 8.210 nan 0.000 0.552 231 T N 1.401 115.984 114.554 0.048 0.000 3.176 231 T HA 0.547 4.898 4.350 0.002 0.000 0.337 231 T C -0.424 174.297 174.700 0.035 0.000 0.957 231 T CA -0.732 61.396 62.100 0.046 0.000 1.092 231 T CB 1.235 70.130 68.868 0.045 0.000 1.018 231 T HN 0.725 nan 8.240 nan 0.000 0.473 232 T N 0.000 114.574 114.554 0.034 0.000 3.816 232 T HA 0.000 4.351 4.350 0.002 0.000 0.228 232 T CA 0.000 62.116 62.100 0.027 0.000 1.349 232 T CB 0.000 68.881 68.868 0.022 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658