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 1cr7_1_H 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 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 E N 1.844 122.069 120.200 0.041 0.000 2.046 2 E HA 0.529 4.879 4.350 -0.000 0.000 0.279 2 E C -0.632 176.000 176.600 0.052 0.000 0.989 2 E CA -0.037 56.392 56.400 0.048 0.000 0.798 2 E CB 0.822 30.558 29.700 0.059 0.000 1.086 2 E HN 0.561 nan 8.360 nan 0.000 0.399 3 T N 2.876 117.454 114.554 0.041 0.000 2.829 3 T HA 0.398 4.748 4.350 -0.000 0.000 0.280 3 T C -0.788 173.941 174.700 0.050 0.000 0.999 3 T CA -0.538 61.579 62.100 0.030 0.000 0.983 3 T CB 1.468 70.335 68.868 -0.002 0.000 0.968 3 T HN 0.158 nan 8.240 nan 0.000 0.446 4 V N 3.669 123.620 119.914 0.061 0.000 2.444 4 V HA 0.717 4.837 4.120 -0.000 0.000 0.294 4 V C -0.288 175.829 176.094 0.039 0.000 1.022 4 V CA -0.749 61.622 62.300 0.119 0.000 0.850 4 V CB 1.526 33.492 31.823 0.238 0.000 0.992 4 V HN 1.063 nan 8.190 nan 0.000 0.426 5 S N 4.831 120.537 115.700 0.009 0.000 2.540 5 S HA 0.957 5.427 4.470 -0.000 0.000 0.275 5 S C -1.032 173.509 174.600 -0.097 0.000 1.123 5 S CA -0.715 57.391 58.200 -0.156 0.000 0.907 5 S CB 2.270 65.372 63.200 -0.164 0.000 1.081 5 S HN 0.945 nan 8.310 nan 0.000 0.476 6 F N -0.739 119.017 119.950 -0.323 0.000 2.668 6 F HA 0.849 5.376 4.527 -0.000 0.000 0.309 6 F C -1.306 174.145 175.800 -0.582 0.000 1.117 6 F CA -0.991 56.709 58.000 -0.498 0.000 0.951 6 F CB 1.365 39.930 39.000 -0.725 0.000 1.323 6 F HN 0.673 nan 8.300 nan 0.000 0.451 7 N N 1.410 119.878 118.700 -0.387 0.000 2.519 7 N HA 0.462 5.202 4.740 -0.000 0.000 0.291 7 N C -2.334 172.956 175.510 -0.367 0.000 1.107 7 N CA -0.565 52.285 53.050 -0.333 0.000 0.904 7 N CB 1.142 39.527 38.487 -0.171 0.000 1.500 7 N HN 0.663 nan 8.380 nan 0.000 0.510 8 F N 2.318 122.319 119.950 0.084 0.000 2.361 8 F HA 0.418 4.945 4.527 -0.000 0.000 0.364 8 F C 1.329 177.025 175.800 -0.174 0.000 1.117 8 F CA -0.893 57.041 58.000 -0.109 0.000 1.071 8 F CB 1.393 40.203 39.000 -0.317 0.000 1.188 8 F HN 0.427 nan 8.300 nan 0.000 0.464 9 N N 1.415 120.135 118.700 0.033 0.000 2.336 9 N HA 0.013 4.753 4.740 -0.000 0.000 0.189 9 N C -0.348 175.130 175.510 -0.053 0.000 1.113 9 N CA 0.278 53.331 53.050 0.006 0.000 0.858 9 N CB 0.542 39.044 38.487 0.025 0.000 0.970 9 N HN 0.625 nan 8.380 nan 0.000 0.471 10 S N -1.082 114.503 115.700 -0.191 0.000 2.622 10 S HA 0.510 4.980 4.470 -0.000 0.000 0.275 10 S C -1.363 173.020 174.600 -0.361 0.000 1.112 10 S CA -0.943 57.144 58.200 -0.189 0.000 0.837 10 S CB 0.525 63.721 63.200 -0.006 0.000 1.082 10 S HN -0.057 nan 8.310 nan 0.000 0.456 11 F N 1.356 121.355 119.950 0.082 0.000 2.575 11 F HA 0.876 5.403 4.527 -0.000 0.000 0.330 11 F C 0.678 176.504 175.800 0.043 0.000 1.056 11 F CA -0.252 57.758 58.000 0.017 0.000 0.964 11 F CB 2.348 41.364 39.000 0.026 0.000 1.258 11 F HN 0.946 nan 8.300 nan 0.000 0.484 12 S N -0.725 115.116 115.700 0.236 0.000 2.566 12 S HA 0.429 4.899 4.470 -0.000 0.000 0.273 12 S C -1.396 173.283 174.600 0.132 0.000 1.157 12 S CA -1.214 57.067 58.200 0.135 0.000 0.938 12 S CB 1.161 64.410 63.200 0.083 0.000 1.087 12 S HN 0.627 nan 8.310 nan 0.000 0.474 13 E N 1.308 121.510 120.200 0.003 0.000 2.415 13 E HA 0.435 4.785 4.350 -0.000 0.000 0.262 13 E C 1.244 177.849 176.600 0.008 0.000 1.038 13 E CA 0.013 56.343 56.400 -0.116 0.000 0.921 13 E CB 0.019 29.552 29.700 -0.279 0.000 0.950 13 E HN 1.383 nan 8.360 nan 0.000 0.438 14 G N 2.909 111.744 108.800 0.059 0.000 2.317 14 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.227 14 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.227 14 G C 0.284 175.235 174.900 0.084 0.000 1.042 14 G CA 0.096 45.230 45.100 0.057 0.000 0.623 14 G HN 0.727 nan 8.290 nan 0.000 0.509 15 N N 2.715 121.482 118.700 0.111 0.000 2.394 15 N HA 0.182 4.922 4.740 -0.000 0.000 0.277 15 N C -0.459 175.081 175.510 0.051 0.000 1.346 15 N CA -0.311 52.786 53.050 0.078 0.000 0.910 15 N CB 0.833 39.361 38.487 0.069 0.000 1.201 15 N HN 0.253 nan 8.380 nan 0.000 0.488 16 P HA -0.105 nan 4.420 nan 0.000 0.236 16 P C 0.460 177.703 177.300 -0.094 0.000 1.172 16 P CA 0.640 63.726 63.100 -0.023 0.000 0.759 16 P CB 0.167 31.855 31.700 -0.020 0.000 0.843 17 A N -0.639 122.126 122.820 -0.092 0.000 2.169 17 A HA 0.180 4.500 4.320 -0.000 0.000 0.212 17 A C 1.213 178.620 177.584 -0.295 0.000 1.153 17 A CA 0.360 52.281 52.037 -0.193 0.000 0.756 17 A CB -0.391 18.631 19.000 0.037 0.000 0.813 17 A HN 0.192 nan 8.150 nan 0.000 0.471 18 I N -0.428 120.002 120.570 -0.234 0.000 2.608 18 I HA 0.246 4.416 4.170 -0.000 0.000 0.295 18 I C -1.003 174.862 176.117 -0.419 0.000 1.049 18 I CA -0.685 60.411 61.300 -0.340 0.000 1.063 18 I CB 2.319 40.057 38.000 -0.436 0.000 1.248 18 I HN 0.114 nan 8.210 nan 0.000 0.424 19 N N 4.323 122.754 118.700 -0.447 0.000 2.372 19 N HA 0.556 5.296 4.740 -0.000 0.000 0.291 19 N C -1.535 173.687 175.510 -0.480 0.000 1.024 19 N CA -0.559 52.294 53.050 -0.329 0.000 0.873 19 N CB 1.574 39.954 38.487 -0.178 0.000 1.206 19 N HN 0.256 nan 8.380 nan 0.000 0.486 20 F N 1.256 121.174 119.950 -0.053 0.000 2.420 20 F HA 0.382 4.909 4.527 -0.000 0.000 0.342 20 F C 0.407 176.181 175.800 -0.044 0.000 1.113 20 F CA -0.565 57.403 58.000 -0.054 0.000 1.059 20 F CB 1.341 40.305 39.000 -0.059 0.000 1.128 20 F HN 0.161 nan 8.300 nan 0.000 0.475 21 Q N 1.842 121.697 119.800 0.093 0.000 2.323 21 Q HA 0.606 4.946 4.340 -0.000 0.000 0.271 21 Q C 0.223 176.240 176.000 0.029 0.000 1.048 21 Q CA -0.685 55.142 55.803 0.040 0.000 0.792 21 Q CB 2.598 31.338 28.738 0.003 0.000 1.280 21 Q HN 0.956 nan 8.270 nan 0.000 0.441 22 G N 2.322 111.129 108.800 0.012 0.000 2.553 22 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 22 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 22 G C -0.384 174.516 174.900 0.000 0.000 1.277 22 G CA -0.210 44.886 45.100 -0.006 0.000 0.910 22 G HN 0.735 nan 8.290 nan 0.000 0.576 23 D N 0.748 121.140 120.400 -0.013 0.000 2.396 23 D HA 0.211 4.851 4.640 -0.000 0.000 0.255 23 D C 1.299 177.593 176.300 -0.010 0.000 1.224 23 D CA 0.485 54.474 54.000 -0.018 0.000 0.894 23 D CB -0.331 40.454 40.800 -0.026 0.000 0.939 23 D HN 0.473 nan 8.370 nan 0.000 0.506 24 V N 0.538 120.464 119.914 0.019 0.000 2.740 24 V HA 0.223 4.343 4.120 -0.000 0.000 0.303 24 V C 0.904 176.982 176.094 -0.027 0.000 1.054 24 V CA 0.096 62.423 62.300 0.045 0.000 1.106 24 V CB 1.337 33.285 31.823 0.209 0.000 0.957 24 V HN 0.172 nan 8.190 nan 0.000 0.486 25 T N 3.308 117.837 114.554 -0.041 0.000 2.956 25 T HA 0.556 4.906 4.350 -0.000 0.000 0.312 25 T C -1.215 173.441 174.700 -0.074 0.000 1.151 25 T CA -0.487 61.555 62.100 -0.097 0.000 1.024 25 T CB 1.700 70.526 68.868 -0.070 0.000 1.140 25 T HN 0.368 nan 8.240 nan 0.000 0.473 26 V N 6.110 125.958 119.914 -0.110 0.000 2.350 26 V HA 0.436 4.556 4.120 -0.000 0.000 0.276 26 V C 0.657 176.742 176.094 -0.014 0.000 1.028 26 V CA -0.774 61.503 62.300 -0.037 0.000 0.860 26 V CB 0.870 32.665 31.823 -0.047 0.000 0.990 26 V HN 0.812 nan 8.190 nan 0.000 0.453 27 L N 3.449 124.683 121.223 0.019 0.000 2.475 27 L HA 0.187 4.527 4.340 -0.000 0.000 0.250 27 L C 1.955 178.842 176.870 0.028 0.000 1.224 27 L CA 0.034 54.885 54.840 0.019 0.000 0.821 27 L CB 0.559 42.637 42.059 0.031 0.000 1.141 27 L HN 0.822 nan 8.230 nan 0.000 0.494 28 S N -0.499 115.214 115.700 0.022 0.000 2.419 28 S HA -0.194 4.276 4.470 -0.000 0.000 0.233 28 S C 1.061 175.683 174.600 0.036 0.000 1.016 28 S CA 1.383 59.597 58.200 0.023 0.000 0.974 28 S CB -0.869 62.340 63.200 0.016 0.000 0.786 28 S HN 0.866 nan 8.310 nan 0.000 0.492 29 N N 0.178 118.907 118.700 0.048 0.000 2.314 29 N HA 0.377 5.117 4.740 -0.000 0.000 0.200 29 N C 1.147 176.707 175.510 0.083 0.000 1.135 29 N CA 0.191 53.275 53.050 0.057 0.000 0.835 29 N CB 0.238 38.757 38.487 0.054 0.000 0.989 29 N HN 0.487 nan 8.380 nan 0.000 0.478 30 G N 0.560 109.422 108.800 0.103 0.000 2.195 30 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 30 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 30 G C -0.365 174.703 174.900 0.280 0.000 0.984 30 G CA -0.257 44.941 45.100 0.164 0.000 0.633 30 G HN 0.522 nan 8.290 nan 0.000 0.525 31 N N 0.059 118.883 118.700 0.205 0.000 2.479 31 N HA 0.464 5.204 4.740 -0.000 0.000 0.257 31 N C 0.053 175.659 175.510 0.158 0.000 1.232 31 N CA -0.071 53.110 53.050 0.219 0.000 0.920 31 N CB 0.779 39.343 38.487 0.129 0.000 1.105 31 N HN 0.273 nan 8.380 nan 0.000 0.444 32 I N 1.428 122.044 120.570 0.078 0.000 2.385 32 I HA 0.099 4.269 4.170 -0.000 0.000 0.294 32 I C 0.065 176.161 176.117 -0.036 0.000 0.988 32 I CA -0.337 60.934 61.300 -0.050 0.000 1.265 32 I CB 1.530 39.345 38.000 -0.308 0.000 1.388 32 I HN 0.443 nan 8.210 nan 0.000 0.480 33 Q N 5.743 125.532 119.800 -0.017 0.000 2.348 33 Q HA 0.368 4.708 4.340 -0.000 0.000 0.265 33 Q C -0.121 175.876 176.000 -0.005 0.000 0.998 33 Q CA -0.519 55.282 55.803 -0.004 0.000 0.831 33 Q CB 1.604 30.341 28.738 -0.002 0.000 1.251 33 Q HN 0.715 nan 8.270 nan 0.000 0.456 34 L N 2.020 123.246 121.223 0.004 0.000 2.044 34 L HA 0.014 4.354 4.340 -0.000 0.000 0.205 34 L C 1.264 178.137 176.870 0.005 0.000 1.075 34 L CA 1.208 56.039 54.840 -0.015 0.000 0.747 34 L CB -0.163 41.849 42.059 -0.077 0.000 0.903 34 L HN 0.695 nan 8.230 nan 0.000 0.435 35 T N -3.381 111.213 114.554 0.066 0.000 2.950 35 T HA 0.263 4.613 4.350 -0.000 0.000 0.288 35 T C -0.226 174.475 174.700 0.001 0.000 1.035 35 T CA -0.829 61.296 62.100 0.042 0.000 1.028 35 T CB 1.935 70.862 68.868 0.099 0.000 1.109 35 T HN -0.069 nan 8.240 nan 0.000 0.514 36 N N 1.297 119.981 118.700 -0.027 0.000 2.422 36 N HA 0.181 4.921 4.740 -0.000 0.000 0.266 36 N C 0.407 175.867 175.510 -0.082 0.000 1.007 36 N CA -0.617 52.404 53.050 -0.049 0.000 0.941 36 N CB 1.098 39.558 38.487 -0.045 0.000 1.115 36 N HN 0.473 nan 8.380 nan 0.000 0.492 37 L N 3.243 124.402 121.223 -0.106 0.000 2.465 37 L HA 0.072 4.412 4.340 -0.000 0.000 0.224 37 L C 1.363 178.117 176.870 -0.194 0.000 1.145 37 L CA 0.806 55.538 54.840 -0.180 0.000 0.834 37 L CB -0.483 41.474 42.059 -0.169 0.000 0.944 37 L HN 0.558 nan 8.230 nan 0.000 0.451 38 N N -0.983 117.649 118.700 -0.112 0.000 2.236 38 N HA 0.073 4.813 4.740 -0.000 0.000 0.196 38 N C 0.258 175.734 175.510 -0.056 0.000 1.114 38 N CA 0.161 53.165 53.050 -0.076 0.000 0.859 38 N CB 0.672 39.134 38.487 -0.042 0.000 0.982 38 N HN 0.311 nan 8.380 nan 0.000 0.493 39 K N 0.673 121.033 120.400 -0.066 0.000 2.110 39 K HA 0.417 4.737 4.320 -0.000 0.000 0.263 39 K C -0.374 176.199 176.600 -0.045 0.000 0.975 39 K CA -0.581 55.680 56.287 -0.044 0.000 0.895 39 K CB 2.505 34.981 32.500 -0.040 0.000 1.060 39 K HN -0.276 nan 8.250 nan 0.000 0.448 40 V N 2.801 122.702 119.914 -0.022 0.000 2.546 40 V HA 0.045 4.165 4.120 -0.000 0.000 0.284 40 V C 0.204 176.286 176.094 -0.020 0.000 1.050 40 V CA -0.313 61.979 62.300 -0.012 0.000 0.981 40 V CB 0.571 32.397 31.823 0.004 0.000 0.990 40 V HN 0.915 nan 8.190 nan 0.000 0.474 41 N N 2.135 120.822 118.700 -0.022 0.000 2.714 41 N HA -0.172 4.568 4.740 -0.000 0.000 0.253 41 N C 0.157 175.647 175.510 -0.033 0.000 1.024 41 N CA 0.487 53.522 53.050 -0.025 0.000 0.726 41 N CB -0.363 38.113 38.487 -0.017 0.000 0.908 41 N HN 0.655 nan 8.380 nan 0.000 0.542 42 S N 0.188 115.865 115.700 -0.038 0.000 2.576 42 S HA 0.469 4.939 4.470 -0.000 0.000 0.276 42 S C 0.037 174.608 174.600 -0.049 0.000 1.339 42 S CA -0.285 57.891 58.200 -0.040 0.000 1.039 42 S CB 0.891 64.067 63.200 -0.039 0.000 0.902 42 S HN 0.195 nan 8.310 nan 0.000 0.516 43 V N 3.205 123.086 119.914 -0.054 0.000 2.668 43 V HA 0.718 4.838 4.120 -0.000 0.000 0.304 43 V C 0.294 176.349 176.094 -0.065 0.000 1.071 43 V CA -0.466 61.787 62.300 -0.077 0.000 0.894 43 V CB 1.791 33.561 31.823 -0.090 0.000 1.008 43 V HN 1.014 nan 8.190 nan 0.000 0.425 44 G N 4.284 113.039 108.800 -0.075 0.000 2.707 44 G HA2 0.746 4.706 3.960 -0.000 0.000 0.299 44 G HA3 0.746 4.706 3.960 -0.000 0.000 0.299 44 G C -1.102 173.765 174.900 -0.055 0.000 1.442 44 G CA -0.760 44.312 45.100 -0.046 0.000 1.009 44 G HN 0.560 nan 8.290 nan 0.000 0.515 45 R N 1.408 121.893 120.500 -0.024 0.000 2.575 45 R HA 0.603 4.943 4.340 -0.000 0.000 0.293 45 R C -1.475 174.818 176.300 -0.012 0.000 0.983 45 R CA -0.841 55.259 56.100 0.000 0.000 0.887 45 R CB 2.912 33.219 30.300 0.012 0.000 1.184 45 R HN 0.380 nan 8.270 nan 0.000 0.445 46 V N 5.406 125.299 119.914 -0.036 0.000 2.513 46 V HA 0.624 4.744 4.120 -0.000 0.000 0.299 46 V C -0.889 175.130 176.094 -0.126 0.000 1.035 46 V CA -0.626 61.570 62.300 -0.174 0.000 0.889 46 V CB 1.546 33.219 31.823 -0.249 0.000 0.988 46 V HN 0.590 nan 8.190 nan 0.000 0.440 47 L N 5.375 126.498 121.223 -0.167 0.000 2.393 47 L HA 0.485 4.825 4.340 -0.000 0.000 0.260 47 L C -1.375 175.507 176.870 0.019 0.000 1.002 47 L CA -0.955 53.833 54.840 -0.086 0.000 0.818 47 L CB 2.183 44.165 42.059 -0.129 0.000 1.369 47 L HN 0.665 nan 8.230 nan 0.000 0.412 48 Y N 0.921 121.226 120.300 0.008 0.000 2.377 48 Y HA 0.259 4.809 4.550 -0.000 0.000 0.330 48 Y C 0.966 176.771 175.900 -0.157 0.000 1.108 48 Y CA 0.171 58.195 58.100 -0.125 0.000 1.308 48 Y CB 1.727 39.986 38.460 -0.336 0.000 1.216 48 Y HN 0.705 nan 8.280 nan 0.000 0.518 49 A N 6.557 128.997 122.820 -0.633 0.000 1.902 49 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 49 A C 1.219 178.552 177.584 -0.418 0.000 1.181 49 A CA 0.999 52.759 52.037 -0.462 0.000 0.623 49 A CB -0.450 18.315 19.000 -0.392 0.000 0.818 49 A HN 0.796 nan 8.150 nan 0.000 0.443 50 M N 1.860 121.082 119.600 -0.630 0.000 2.162 50 M HA 0.264 4.744 4.480 -0.000 0.000 0.356 50 M C -2.465 173.801 176.300 -0.057 0.000 1.303 50 M CA -2.335 52.800 55.300 -0.274 0.000 1.116 50 M CB 1.179 33.656 32.600 -0.205 0.000 1.632 50 M HN 0.016 nan 8.290 nan 0.000 0.469 51 P HA 0.117 nan 4.420 nan 0.000 0.271 51 P C -1.237 176.111 177.300 0.079 0.000 1.216 51 P CA -0.254 62.848 63.100 0.004 0.000 0.771 51 P CB 0.717 32.393 31.700 -0.039 0.000 0.864 52 V N 4.745 124.736 119.914 0.127 0.000 2.398 52 V HA 0.314 4.434 4.120 -0.000 0.000 0.286 52 V C 1.023 177.193 176.094 0.127 0.000 1.026 52 V CA -0.726 61.699 62.300 0.208 0.000 0.868 52 V CB 1.301 33.384 31.823 0.433 0.000 0.982 52 V HN 0.529 nan 8.190 nan 0.000 0.443 53 R N 4.849 125.409 120.500 0.099 0.000 2.272 53 R HA 0.269 4.609 4.340 -0.000 0.000 0.334 53 R C 0.971 177.335 176.300 0.108 0.000 1.117 53 R CA -0.226 55.890 56.100 0.028 0.000 0.966 53 R CB 0.336 30.634 30.300 -0.004 0.000 1.049 53 R HN 0.885 nan 8.270 nan 0.000 0.477 54 I N 2.668 123.314 120.570 0.126 0.000 3.059 54 I HA 0.224 4.393 4.170 -0.000 0.000 0.270 54 I C 0.166 176.519 176.117 0.392 0.000 1.238 54 I CA -0.183 61.291 61.300 0.290 0.000 1.478 54 I CB -0.084 38.122 38.000 0.343 0.000 1.097 54 I HN 0.425 nan 8.210 nan 0.000 0.455 55 W N 0.119 121.482 121.300 0.105 0.000 3.146 55 W HA 0.645 5.305 4.660 -0.000 0.000 0.319 55 W C -1.771 174.789 176.519 0.068 0.000 1.258 55 W CA -1.154 56.246 57.345 0.092 0.000 1.189 55 W CB 0.752 30.267 29.460 0.091 0.000 1.412 55 W HN -0.238 nan 8.180 nan 0.000 0.567 56 S N 0.679 116.596 115.700 0.362 0.000 2.482 56 S HA 0.400 4.870 4.470 -0.000 0.000 0.303 56 S C 0.902 175.719 174.600 0.361 0.000 1.091 56 S CA 0.191 58.489 58.200 0.163 0.000 1.057 56 S CB 1.700 64.976 63.200 0.127 0.000 1.031 56 S HN 0.527 nan 8.310 nan 0.000 0.485 57 S N 4.106 119.912 115.700 0.177 0.000 2.425 57 S HA 0.067 4.537 4.470 -0.000 0.000 0.225 57 S C 1.949 176.658 174.600 0.182 0.000 1.024 57 S CA 0.555 58.934 58.200 0.298 0.000 0.951 57 S CB -0.618 62.684 63.200 0.170 0.000 0.796 57 S HN 0.824 nan 8.310 nan 0.000 0.498 58 A N 2.688 125.576 122.820 0.112 0.000 1.845 58 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 58 A C 2.599 180.236 177.584 0.089 0.000 1.195 58 A CA 2.361 54.447 52.037 0.082 0.000 0.616 58 A CB -1.654 17.377 19.000 0.053 0.000 0.832 58 A HN 0.717 nan 8.150 nan 0.000 0.443 59 T N -4.632 109.981 114.554 0.099 0.000 2.978 59 T HA 0.371 4.721 4.350 -0.000 0.000 0.262 59 T C 1.570 176.334 174.700 0.106 0.000 1.063 59 T CA 1.326 63.480 62.100 0.090 0.000 1.140 59 T CB -0.060 68.858 68.868 0.083 0.000 0.886 59 T HN 1.843 nan 8.240 nan 0.000 0.470 60 G N 1.484 110.380 108.800 0.160 0.000 2.175 60 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 60 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 60 G C -0.077 174.909 174.900 0.143 0.000 0.982 60 G CA -0.019 45.171 45.100 0.151 0.000 0.641 60 G HN 0.706 nan 8.290 nan 0.000 0.527 61 N N -0.697 118.102 118.700 0.165 0.000 2.444 61 N HA 0.502 5.242 4.740 -0.000 0.000 0.255 61 N C -0.287 175.365 175.510 0.236 0.000 1.255 61 N CA 0.047 53.190 53.050 0.155 0.000 0.933 61 N CB 1.467 40.032 38.487 0.131 0.000 1.143 61 N HN 0.100 nan 8.380 nan 0.000 0.453 62 V N 0.617 120.656 119.914 0.208 0.000 2.735 62 V HA 0.574 4.694 4.120 -0.000 0.000 0.310 62 V C -0.086 176.170 176.094 0.269 0.000 1.061 62 V CA -0.896 61.575 62.300 0.286 0.000 0.913 62 V CB 1.640 33.608 31.823 0.241 0.000 1.005 62 V HN 0.799 nan 8.190 nan 0.000 0.428 63 A N 2.722 125.741 122.820 0.330 0.000 2.332 63 A HA 0.752 5.072 4.320 -0.000 0.000 0.258 63 A C 0.264 178.061 177.584 0.355 0.000 1.087 63 A CA -0.148 52.070 52.037 0.300 0.000 0.802 63 A CB 0.598 19.792 19.000 0.323 0.000 1.042 63 A HN 0.750 nan 8.150 nan 0.000 0.489 64 S N -0.385 115.455 115.700 0.232 0.000 2.537 64 S HA 0.785 5.255 4.470 -0.000 0.000 0.301 64 S C -0.962 173.731 174.600 0.155 0.000 1.092 64 S CA -0.280 58.007 58.200 0.146 0.000 1.048 64 S CB 0.839 64.036 63.200 -0.005 0.000 1.053 64 S HN 0.818 nan 8.310 nan 0.000 0.501 65 F N 1.116 121.099 119.950 0.054 0.000 2.591 65 F HA 0.819 5.346 4.527 -0.000 0.000 0.309 65 F C -1.594 174.073 175.800 -0.221 0.000 1.098 65 F CA -1.410 56.458 58.000 -0.220 0.000 0.937 65 F CB 0.798 39.566 39.000 -0.387 0.000 1.250 65 F HN 0.373 nan 8.300 nan 0.000 0.447 66 L N 2.617 123.755 121.223 -0.141 0.000 2.333 66 L HA 0.848 5.188 4.340 -0.000 0.000 0.280 66 L C -0.849 175.924 176.870 -0.162 0.000 1.004 66 L CA 0.115 54.880 54.840 -0.124 0.000 0.820 66 L CB 1.871 43.836 42.059 -0.156 0.000 1.247 66 L HN 0.997 nan 8.230 nan 0.000 0.416 67 T N 2.948 117.499 114.554 -0.005 0.000 2.952 67 T HA 0.802 5.152 4.350 -0.000 0.000 0.305 67 T C -1.320 173.423 174.700 0.072 0.000 1.064 67 T CA -0.188 61.952 62.100 0.067 0.000 1.008 67 T CB 1.040 70.081 68.868 0.288 0.000 1.078 67 T HN 0.847 nan 8.240 nan 0.000 0.459 68 S N 3.012 118.792 115.700 0.134 0.000 2.569 68 S HA 0.969 5.439 4.470 -0.000 0.000 0.280 68 S C -1.218 173.555 174.600 0.287 0.000 1.111 68 S CA -0.881 57.324 58.200 0.009 0.000 0.887 68 S CB 1.598 64.772 63.200 -0.043 0.000 1.095 68 S HN 0.901 nan 8.310 nan 0.000 0.476 69 F N -1.686 118.393 119.950 0.214 0.000 2.719 69 F HA 0.837 5.364 4.527 -0.000 0.000 0.309 69 F C -0.972 174.883 175.800 0.091 0.000 1.138 69 F CA -0.984 57.176 58.000 0.266 0.000 0.943 69 F CB 0.946 40.191 39.000 0.408 0.000 1.304 69 F HN 0.752 nan 8.300 nan 0.000 0.445 70 S N 1.440 117.333 115.700 0.321 0.000 2.526 70 S HA 0.906 5.376 4.470 -0.000 0.000 0.293 70 S C -1.147 173.560 174.600 0.179 0.000 1.092 70 S CA -0.567 57.685 58.200 0.086 0.000 0.980 70 S CB 2.069 65.277 63.200 0.013 0.000 1.048 70 S HN 1.223 nan 8.310 nan 0.000 0.483 71 F N -0.689 119.305 119.950 0.074 0.000 2.764 71 F HA 0.914 5.441 4.527 -0.000 0.000 0.347 71 F C -0.692 175.127 175.800 0.031 0.000 1.151 71 F CA -1.244 56.762 58.000 0.011 0.000 1.021 71 F CB 1.039 40.002 39.000 -0.062 0.000 1.438 71 F HN 0.798 nan 8.300 nan 0.000 0.516 72 E N 1.069 121.596 120.200 0.544 0.000 2.354 72 E HA 0.483 4.833 4.350 -0.000 0.000 0.283 72 E C -2.110 174.673 176.600 0.304 0.000 0.938 72 E CA -0.789 55.829 56.400 0.364 0.000 0.777 72 E CB 2.092 31.891 29.700 0.166 0.000 1.222 72 E HN 0.817 nan 8.360 nan 0.000 0.423 73 M N 3.467 123.226 119.600 0.264 0.000 2.321 73 M HA 0.454 4.934 4.480 -0.000 0.000 0.315 73 M C -0.759 175.575 176.300 0.057 0.000 1.052 73 M CA -0.661 54.718 55.300 0.130 0.000 0.936 73 M CB 2.236 34.940 32.600 0.174 0.000 1.639 73 M HN 0.276 nan 8.290 nan 0.000 0.433 74 K N 1.528 121.917 120.400 -0.019 0.000 2.422 74 K HA 0.410 4.730 4.320 -0.000 0.000 0.251 74 K C -1.579 174.993 176.600 -0.046 0.000 0.933 74 K CA -0.751 55.525 56.287 -0.018 0.000 0.798 74 K CB 1.931 34.425 32.500 -0.010 0.000 1.238 74 K HN 0.525 nan 8.250 nan 0.000 0.428 75 D N 2.560 122.949 120.400 -0.019 0.000 2.341 75 D HA 0.257 4.897 4.640 -0.000 0.000 0.245 75 D C -0.191 176.107 176.300 -0.003 0.000 1.106 75 D CA 0.032 54.026 54.000 -0.009 0.000 0.905 75 D CB 0.702 41.507 40.800 0.009 0.000 1.202 75 D HN 0.439 nan 8.370 nan 0.000 0.426 76 I N -2.367 118.213 120.570 0.017 0.000 2.545 76 I HA 0.472 4.642 4.170 -0.000 0.000 0.292 76 I C -0.179 176.004 176.117 0.110 0.000 1.040 76 I CA -1.205 60.122 61.300 0.045 0.000 1.068 76 I CB 1.765 39.772 38.000 0.012 0.000 1.251 76 I HN -0.040 nan 8.210 nan 0.000 0.424 77 K N 4.234 124.690 120.400 0.093 0.000 2.550 77 K HA -0.056 4.264 4.320 -0.000 0.000 0.280 77 K C 0.050 176.714 176.600 0.106 0.000 0.987 77 K CA 1.216 57.550 56.287 0.079 0.000 1.048 77 K CB 0.131 32.662 32.500 0.052 0.000 0.879 77 K HN 0.885 nan 8.250 nan 0.000 0.491 78 D N 0.004 120.407 120.400 0.005 0.000 2.837 78 D HA -0.243 4.397 4.640 -0.000 0.000 0.195 78 D C -0.689 175.450 176.300 -0.269 0.000 1.033 78 D CA 1.585 55.497 54.000 -0.146 0.000 1.021 78 D CB -1.035 39.614 40.800 -0.251 0.000 1.101 78 D HN 0.402 nan 8.370 nan 0.000 0.431 79 Y N 0.727 121.020 120.300 -0.013 0.000 2.446 79 Y HA 0.419 4.969 4.550 -0.000 0.000 0.338 79 Y C 0.610 176.503 175.900 -0.011 0.000 1.055 79 Y CA -1.048 57.041 58.100 -0.018 0.000 1.101 79 Y CB 1.058 39.501 38.460 -0.028 0.000 1.221 79 Y HN -0.337 nan 8.280 nan 0.000 0.460 80 D N 3.915 124.402 120.400 0.145 0.000 2.390 80 D HA 0.159 4.799 4.640 -0.000 0.000 0.249 80 D C -2.525 173.833 176.300 0.096 0.000 1.144 80 D CA -1.633 52.429 54.000 0.104 0.000 0.880 80 D CB 0.835 41.688 40.800 0.088 0.000 1.182 80 D HN 0.152 nan 8.370 nan 0.000 0.451 81 P HA 0.264 nan 4.420 nan 0.000 0.267 81 P C -1.108 176.257 177.300 0.108 0.000 1.328 81 P CA 0.132 63.272 63.100 0.066 0.000 0.990 81 P CB 0.473 32.209 31.700 0.059 0.000 1.168 82 A N 3.018 125.884 122.820 0.078 0.000 2.609 82 A HA 0.481 4.801 4.320 -0.000 0.000 0.291 82 A C -0.156 177.524 177.584 0.159 0.000 1.096 82 A CA -0.466 51.642 52.037 0.119 0.000 0.684 82 A CB 0.930 19.910 19.000 -0.033 0.000 1.282 82 A HN 0.255 nan 8.150 nan 0.000 0.412 83 D N -0.652 119.866 120.400 0.198 0.000 2.379 83 D HA 0.440 5.080 4.640 -0.000 0.000 0.218 83 D C 0.788 177.195 176.300 0.178 0.000 1.006 83 D CA 1.662 55.758 54.000 0.159 0.000 0.893 83 D CB 0.739 41.589 40.800 0.083 0.000 1.019 83 D HN 1.284 nan 8.370 nan 0.000 0.503 84 G N -0.369 108.514 108.800 0.139 0.000 2.361 84 G HA2 0.124 4.084 3.960 -0.000 0.000 0.331 84 G HA3 0.124 4.084 3.960 -0.000 0.000 0.331 84 G C -1.588 173.209 174.900 -0.171 0.000 1.324 84 G CA -1.001 44.144 45.100 0.075 0.000 0.984 84 G HN 0.026 nan 8.290 nan 0.000 0.586 85 I N 0.340 120.853 120.570 -0.094 0.000 2.603 85 I HA 0.731 4.901 4.170 -0.000 0.000 0.300 85 I C -0.100 176.095 176.117 0.130 0.000 1.017 85 I CA -1.058 60.171 61.300 -0.118 0.000 1.098 85 I CB 2.180 40.011 38.000 -0.281 0.000 1.279 85 I HN 0.632 nan 8.210 nan 0.000 0.437 86 I N 4.803 125.446 120.570 0.122 0.000 2.499 86 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 86 I C -1.424 174.891 176.117 0.330 0.000 1.048 86 I CA -0.676 60.749 61.300 0.208 0.000 1.062 86 I CB 1.760 39.767 38.000 0.012 0.000 1.238 86 I HN 0.499 nan 8.210 nan 0.000 0.426 87 F N 9.960 130.079 119.950 0.282 0.000 2.438 87 F HA 0.545 5.072 4.527 -0.000 0.000 0.356 87 F C -1.063 174.846 175.800 0.181 0.000 1.099 87 F CA -0.384 57.651 58.000 0.058 0.000 1.185 87 F CB 0.514 39.625 39.000 0.185 0.000 1.115 87 F HN 0.366 nan 8.300 nan 0.000 0.526 88 F N 5.428 124.920 119.950 -0.763 0.000 2.650 88 F HA 0.843 5.370 4.527 -0.000 0.000 0.320 88 F C -1.877 173.558 175.800 -0.610 0.000 1.091 88 F CA -1.569 56.137 58.000 -0.491 0.000 0.962 88 F CB 1.380 40.228 39.000 -0.254 0.000 1.363 88 F HN 0.211 nan 8.300 nan 0.000 0.482 89 I N 1.965 122.314 120.570 -0.369 0.000 2.534 89 I HA 0.805 4.975 4.170 -0.000 0.000 0.288 89 I C -0.625 175.376 176.117 -0.193 0.000 1.077 89 I CA -0.901 60.055 61.300 -0.573 0.000 1.051 89 I CB 1.657 39.351 38.000 -0.509 0.000 1.234 89 I HN 1.037 nan 8.210 nan 0.000 0.425 90 A N 6.426 129.094 122.820 -0.252 0.000 2.583 90 A HA 0.913 5.233 4.320 -0.000 0.000 0.289 90 A C -2.997 174.458 177.584 -0.215 0.000 1.151 90 A CA -1.710 50.264 52.037 -0.105 0.000 0.695 90 A CB 1.521 20.611 19.000 0.149 0.000 1.290 90 A HN 0.384 nan 8.150 nan 0.000 0.419 91 P HA 0.072 nan 4.420 nan 0.000 0.268 91 P C 0.502 177.722 177.300 -0.134 0.000 1.208 91 P CA 0.361 63.343 63.100 -0.197 0.000 0.777 91 P CB 0.407 31.991 31.700 -0.193 0.000 0.875 92 E N 1.446 121.576 120.200 -0.118 0.000 2.265 92 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 92 E C 0.374 176.931 176.600 -0.072 0.000 0.996 92 E CA 1.599 57.940 56.400 -0.099 0.000 0.832 92 E CB -0.662 28.985 29.700 -0.089 0.000 0.756 92 E HN 0.526 nan 8.360 nan 0.000 0.491 93 D N 0.578 120.944 120.400 -0.056 0.000 2.340 93 D HA -0.046 4.594 4.640 -0.000 0.000 0.220 93 D C 0.461 176.746 176.300 -0.026 0.000 1.039 93 D CA 0.036 54.014 54.000 -0.036 0.000 0.866 93 D CB 0.157 40.943 40.800 -0.023 0.000 0.913 93 D HN -0.032 nan 8.370 nan 0.000 0.523 94 T N 0.278 114.815 114.554 -0.028 0.000 2.933 94 T HA 0.018 4.368 4.350 -0.000 0.000 0.306 94 T C -0.346 174.352 174.700 -0.003 0.000 1.045 94 T CA 0.268 62.366 62.100 -0.003 0.000 1.143 94 T CB 0.378 69.269 68.868 0.038 0.000 1.003 94 T HN 0.105 nan 8.240 nan 0.000 0.540 95 Q N 2.773 122.566 119.800 -0.012 0.000 2.553 95 Q HA 0.429 4.769 4.340 -0.000 0.000 0.293 95 Q C -0.281 175.686 176.000 -0.056 0.000 1.038 95 Q CA -0.785 55.003 55.803 -0.026 0.000 0.777 95 Q CB 1.831 30.555 28.738 -0.022 0.000 1.487 95 Q HN 0.730 nan 8.270 nan 0.000 0.426 96 I N 2.802 123.332 120.570 -0.066 0.000 2.618 96 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 96 I C -1.822 174.249 176.117 -0.077 0.000 1.146 96 I CA -1.290 59.951 61.300 -0.098 0.000 1.425 96 I CB 0.090 38.040 38.000 -0.083 0.000 1.383 96 I HN 0.192 nan 8.210 nan 0.000 0.562 97 P HA -0.019 nan 4.420 nan 0.000 0.264 97 P C -0.492 176.783 177.300 -0.041 0.000 1.183 97 P CA -0.099 62.966 63.100 -0.058 0.000 0.763 97 P CB 0.468 32.127 31.700 -0.068 0.000 0.807 98 A N 3.531 126.337 122.820 -0.024 0.000 2.520 98 A HA 0.423 4.743 4.320 -0.000 0.000 0.245 98 A C 1.460 179.035 177.584 -0.015 0.000 1.072 98 A CA 0.474 52.501 52.037 -0.018 0.000 0.761 98 A CB -1.118 17.876 19.000 -0.010 0.000 1.004 98 A HN 0.913 nan 8.150 nan 0.000 0.499 99 G N 1.940 110.731 108.800 -0.016 0.000 2.249 99 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.273 99 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.273 99 G C 0.502 175.394 174.900 -0.014 0.000 1.036 99 G CA 0.686 45.779 45.100 -0.012 0.000 0.824 99 G HN 1.777 nan 8.290 nan 0.000 0.504 100 S N -0.624 115.061 115.700 -0.025 0.000 2.552 100 S HA 0.289 4.759 4.470 -0.000 0.000 0.289 100 S C 1.799 176.386 174.600 -0.021 0.000 1.304 100 S CA 0.203 58.384 58.200 -0.032 0.000 1.063 100 S CB 0.042 63.207 63.200 -0.059 0.000 0.848 100 S HN 1.174 nan 8.310 nan 0.000 0.499 101 I N 2.838 123.403 120.570 -0.008 0.000 3.861 101 I HA 0.404 4.574 4.170 -0.000 0.000 0.329 101 I C 1.169 177.284 176.117 -0.003 0.000 1.321 101 I CA -0.031 61.270 61.300 0.003 0.000 1.126 101 I CB -1.203 36.812 38.000 0.025 0.000 1.018 101 I HN 0.851 nan 8.210 nan 0.000 0.407 102 G N 2.082 110.867 108.800 -0.025 0.000 2.634 102 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.309 102 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.309 102 G C 0.797 175.691 174.900 -0.010 0.000 1.265 102 G CA 0.624 45.702 45.100 -0.036 0.000 0.998 102 G HN 1.430 nan 8.290 nan 0.000 0.551 103 G N -1.107 107.688 108.800 -0.009 0.000 2.652 103 G HA2 0.108 4.068 3.960 -0.000 0.000 0.318 103 G HA3 0.108 4.068 3.960 -0.000 0.000 0.318 103 G C 1.946 176.886 174.900 0.068 0.000 1.295 103 G CA 2.339 47.448 45.100 0.014 0.000 0.999 103 G HN 2.454 nan 8.290 nan 0.000 0.548 104 G N -0.524 108.390 108.800 0.191 0.000 2.535 104 G HA2 0.158 4.118 3.960 -0.000 0.000 0.218 104 G HA3 0.158 4.118 3.960 -0.000 0.000 0.218 104 G C 1.782 176.730 174.900 0.079 0.000 1.122 104 G CA 2.217 47.493 45.100 0.293 0.000 0.769 104 G HN 1.876 nan 8.290 nan 0.000 0.549 105 T N -1.241 113.320 114.554 0.011 0.000 3.160 105 T HA 0.162 4.512 4.350 -0.000 0.000 0.257 105 T C 1.629 176.194 174.700 -0.225 0.000 1.147 105 T CA 0.307 62.303 62.100 -0.172 0.000 1.064 105 T CB -0.286 68.528 68.868 -0.091 0.000 0.949 105 T HN 0.364 nan 8.240 nan 0.000 0.526 106 L N 0.233 121.356 121.223 -0.166 0.000 4.269 106 L HA -0.274 4.066 4.340 -0.000 0.000 0.431 106 L C 1.518 178.207 176.870 -0.302 0.000 1.139 106 L CA 0.632 55.343 54.840 -0.216 0.000 0.982 106 L CB -2.286 39.641 42.059 -0.219 0.000 1.915 106 L HN 0.701 nan 8.230 nan 0.000 1.015 107 G N -1.098 107.536 108.800 -0.276 0.000 2.143 107 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 107 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 107 G C 0.481 175.114 174.900 -0.445 0.000 0.991 107 G CA 0.660 45.581 45.100 -0.298 0.000 0.689 107 G HN 1.027 nan 8.290 nan 0.000 0.522 108 V N -3.006 116.574 119.914 -0.556 0.000 3.485 108 V HA 0.658 4.778 4.120 -0.000 0.000 0.280 108 V C 0.839 176.577 176.094 -0.593 0.000 1.495 108 V CA 1.209 63.024 62.300 -0.808 0.000 1.018 108 V CB 0.293 31.257 31.823 -1.432 0.000 0.818 108 V HN 1.437 nan 8.190 nan 0.000 0.436 109 S N 1.004 116.490 115.700 -0.357 0.000 2.709 109 S HA 0.690 5.160 4.470 -0.000 0.000 0.302 109 S C -0.548 174.008 174.600 -0.074 0.000 1.127 109 S CA -0.023 58.096 58.200 -0.135 0.000 0.905 109 S CB 2.214 65.364 63.200 -0.085 0.000 1.151 109 S HN 0.513 nan 8.310 nan 0.000 0.510 110 D N 0.351 120.749 120.400 -0.004 0.000 2.403 110 D HA 0.259 4.899 4.640 -0.000 0.000 0.278 110 D C 1.206 177.539 176.300 0.056 0.000 1.230 110 D CA -0.197 53.815 54.000 0.019 0.000 1.062 110 D CB -1.031 39.790 40.800 0.036 0.000 1.119 110 D HN 0.445 nan 8.370 nan 0.000 0.557 111 T N -0.857 113.746 114.554 0.080 0.000 2.788 111 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 111 T C 1.478 176.315 174.700 0.229 0.000 1.044 111 T CA 1.033 63.211 62.100 0.130 0.000 1.139 111 T CB -0.112 68.805 68.868 0.082 0.000 0.867 111 T HN 0.298 nan 8.240 nan 0.000 0.454 112 K N 0.466 120.978 120.400 0.185 0.000 2.365 112 K HA 0.128 4.448 4.320 -0.000 0.000 0.199 112 K C 1.729 178.526 176.600 0.329 0.000 1.045 112 K CA 0.732 57.161 56.287 0.236 0.000 0.962 112 K CB -0.333 32.244 32.500 0.129 0.000 0.759 112 K HN 0.514 nan 8.250 nan 0.000 0.469 113 G N 0.849 109.730 108.800 0.135 0.000 2.132 113 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.234 113 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.234 113 G C 0.118 175.010 174.900 -0.013 0.000 0.989 113 G CA 0.234 45.223 45.100 -0.184 0.000 0.676 113 G HN 0.542 nan 8.290 nan 0.000 0.522 114 A N -0.578 122.280 122.820 0.063 0.000 2.312 114 A HA 1.046 5.366 4.320 -0.000 0.000 0.328 114 A C 0.711 178.388 177.584 0.155 0.000 1.158 114 A CA 0.549 52.638 52.037 0.087 0.000 0.821 114 A CB 1.719 20.752 19.000 0.055 0.000 1.170 114 A HN 2.010 nan 8.150 nan 0.000 0.490 115 G N -0.614 108.318 108.800 0.220 0.000 2.548 115 G HA2 0.475 4.435 3.960 -0.000 0.000 0.301 115 G HA3 0.475 4.435 3.960 -0.000 0.000 0.301 115 G C -1.525 173.533 174.900 0.264 0.000 1.349 115 G CA -0.578 44.727 45.100 0.341 0.000 0.792 115 G HN 0.961 nan 8.290 nan 0.000 0.481 116 H N -0.100 119.105 119.070 0.226 0.000 2.632 116 H HA 0.610 5.166 4.556 -0.000 0.000 0.258 116 H C -0.844 174.597 175.328 0.188 0.000 1.278 116 H CA -0.889 55.204 56.048 0.076 0.000 1.352 116 H CB 0.064 29.860 29.762 0.056 0.000 1.418 116 H HN 0.500 nan 8.280 nan 0.000 0.513 117 F N 1.418 121.440 119.950 0.119 0.000 2.773 117 F HA 0.577 5.104 4.527 -0.000 0.000 0.314 117 F C -2.348 173.484 175.800 0.053 0.000 1.160 117 F CA -1.103 56.918 58.000 0.034 0.000 0.920 117 F CB 0.838 39.854 39.000 0.026 0.000 1.323 117 F HN -0.050 nan 8.300 nan 0.000 0.457 118 V N 0.952 120.952 119.914 0.144 0.000 2.638 118 V HA 0.946 5.066 4.120 -0.000 0.000 0.306 118 V C -0.160 176.095 176.094 0.269 0.000 1.052 118 V CA -0.007 62.338 62.300 0.076 0.000 0.885 118 V CB 1.209 33.058 31.823 0.043 0.000 0.999 118 V HN 1.372 nan 8.190 nan 0.000 0.424 119 G N 2.356 111.339 108.800 0.305 0.000 2.608 119 G HA2 0.616 4.576 3.960 -0.000 0.000 0.291 119 G HA3 0.616 4.576 3.960 -0.000 0.000 0.291 119 G C -1.982 173.085 174.900 0.278 0.000 1.425 119 G CA -0.536 44.758 45.100 0.322 0.000 0.787 119 G HN 0.515 nan 8.290 nan 0.000 0.484 120 V N 1.300 121.402 119.914 0.314 0.000 2.357 120 V HA 0.420 4.540 4.120 -0.000 0.000 0.284 120 V C 0.098 176.141 176.094 -0.084 0.000 1.018 120 V CA -0.661 61.712 62.300 0.123 0.000 0.841 120 V CB 0.864 32.808 31.823 0.201 0.000 0.991 120 V HN 0.907 nan 8.190 nan 0.000 0.437 121 E N 4.157 124.233 120.200 -0.206 0.000 2.242 121 E HA 0.575 4.925 4.350 -0.000 0.000 0.275 121 E C -1.439 174.810 176.600 -0.586 0.000 1.002 121 E CA -0.632 55.627 56.400 -0.234 0.000 0.841 121 E CB 1.391 31.056 29.700 -0.058 0.000 1.109 121 E HN 0.456 nan 8.360 nan 0.000 0.394 122 F N 1.640 121.577 119.950 -0.023 0.000 2.449 122 F HA 0.199 4.726 4.527 -0.000 0.000 0.344 122 F C -0.194 175.656 175.800 0.083 0.000 1.180 122 F CA -0.960 57.008 58.000 -0.053 0.000 1.209 122 F CB 0.908 39.838 39.000 -0.117 0.000 1.440 122 F HN 0.450 nan 8.300 nan 0.000 0.526 123 D N 1.363 121.772 120.400 0.015 0.000 2.317 123 D HA 0.102 4.742 4.640 -0.000 0.000 0.252 123 D C 1.056 177.365 176.300 0.015 0.000 1.174 123 D CA 0.179 54.130 54.000 -0.082 0.000 0.866 123 D CB 1.509 42.072 40.800 -0.394 0.000 1.127 123 D HN 0.504 nan 8.370 nan 0.000 0.467 124 T N 0.953 115.606 114.554 0.165 0.000 3.054 124 T HA 0.110 4.459 4.350 -0.000 0.000 0.255 124 T C 0.205 175.046 174.700 0.236 0.000 1.035 124 T CA -0.253 61.958 62.100 0.185 0.000 0.941 124 T CB -0.169 68.809 68.868 0.183 0.000 1.026 124 T HN 0.325 nan 8.240 nan 0.000 0.533 125 Y N 1.332 121.705 120.300 0.122 0.000 2.391 125 Y HA 0.606 5.156 4.550 -0.000 0.000 0.341 125 Y C -0.515 175.500 175.900 0.191 0.000 0.965 125 Y CA -1.547 56.635 58.100 0.137 0.000 1.067 125 Y CB 2.337 40.869 38.460 0.120 0.000 1.199 125 Y HN 0.025 nan 8.280 nan 0.000 0.450 126 S N 4.858 120.242 115.700 -0.526 0.000 2.400 126 S HA 0.280 4.750 4.470 -0.000 0.000 0.295 126 S C -0.878 173.547 174.600 -0.292 0.000 1.113 126 S CA -0.466 57.578 58.200 -0.261 0.000 1.064 126 S CB -0.822 62.255 63.200 -0.205 0.000 0.990 126 S HN 0.743 nan 8.310 nan 0.000 0.502 127 N N 2.909 121.642 118.700 0.054 0.000 2.678 127 N HA 0.124 4.864 4.740 -0.000 0.000 0.231 127 N C 1.188 176.714 175.510 0.028 0.000 1.038 127 N CA -0.385 52.741 53.050 0.125 0.000 0.932 127 N CB 1.175 39.848 38.487 0.310 0.000 1.176 127 N HN 0.598 nan 8.380 nan 0.000 0.511 128 S N 1.286 116.970 115.700 -0.026 0.000 2.423 128 S HA -0.307 4.163 4.470 -0.000 0.000 0.238 128 S C 1.686 176.242 174.600 -0.074 0.000 1.028 128 S CA 1.152 59.329 58.200 -0.039 0.000 1.000 128 S CB -0.210 62.967 63.200 -0.038 0.000 0.797 128 S HN 0.713 nan 8.310 nan 0.000 0.487 129 E N 1.107 121.195 120.200 -0.186 0.000 2.338 129 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 129 E C 0.610 177.037 176.600 -0.289 0.000 1.007 129 E CA 0.874 57.093 56.400 -0.300 0.000 0.849 129 E CB -0.554 28.863 29.700 -0.472 0.000 0.774 129 E HN 0.870 nan 8.360 nan 0.000 0.506 130 Y N 0.937 121.268 120.300 0.052 0.000 2.636 130 Y HA 0.278 4.828 4.550 -0.000 0.000 0.260 130 Y C 0.138 176.061 175.900 0.038 0.000 1.177 130 Y CA -0.710 57.422 58.100 0.055 0.000 1.209 130 Y CB 0.173 38.681 38.460 0.080 0.000 1.166 130 Y HN -0.115 nan 8.280 nan 0.000 0.531 131 N N 1.270 120.037 118.700 0.111 0.000 2.708 131 N HA -0.208 4.531 4.740 -0.000 0.000 0.249 131 N C -0.998 174.533 175.510 0.035 0.000 1.097 131 N CA 0.979 54.063 53.050 0.056 0.000 0.710 131 N CB -0.857 37.661 38.487 0.051 0.000 1.032 131 N HN 0.437 nan 8.380 nan 0.000 0.551 132 D N 0.932 121.365 120.400 0.056 0.000 2.443 132 D HA 0.215 4.855 4.640 -0.000 0.000 0.239 132 D C -1.884 174.349 176.300 -0.113 0.000 1.136 132 D CA -0.749 53.248 54.000 -0.006 0.000 0.879 132 D CB 0.587 41.457 40.800 0.116 0.000 1.195 132 D HN 0.133 nan 8.370 nan 0.000 0.443 133 P HA 0.132 nan 4.420 nan 0.000 0.272 133 P C -1.959 175.284 177.300 -0.096 0.000 1.230 133 P CA -0.977 62.005 63.100 -0.196 0.000 0.788 133 P CB 0.282 31.808 31.700 -0.290 0.000 0.949 134 P HA -0.055 nan 4.420 nan 0.000 0.244 134 P C -0.050 177.260 177.300 0.017 0.000 1.211 134 P CA 1.010 64.098 63.100 -0.020 0.000 0.760 134 P CB -0.135 31.555 31.700 -0.016 0.000 0.961 135 T N -4.580 110.016 114.554 0.070 0.000 2.804 135 T HA 0.352 4.702 4.350 -0.000 0.000 0.290 135 T C -0.582 174.292 174.700 0.290 0.000 1.099 135 T CA -0.874 61.301 62.100 0.126 0.000 1.011 135 T CB 0.916 69.844 68.868 0.101 0.000 1.291 135 T HN -0.314 nan 8.240 nan 0.000 0.523 136 D N 1.913 122.449 120.400 0.227 0.000 2.423 136 D HA 0.331 4.971 4.640 -0.000 0.000 0.238 136 D C 0.235 176.826 176.300 0.486 0.000 1.142 136 D CA 0.776 54.939 54.000 0.271 0.000 0.884 136 D CB 0.185 41.017 40.800 0.053 0.000 1.199 136 D HN 0.810 nan 8.370 nan 0.000 0.438 137 H N -2.469 116.882 119.070 0.469 0.000 3.003 137 H HA 0.466 5.022 4.556 -0.000 0.000 0.327 137 H C -1.574 173.932 175.328 0.297 0.000 1.353 137 H CA -0.924 55.364 56.048 0.401 0.000 1.142 137 H CB -0.016 29.872 29.762 0.210 0.000 1.864 137 H HN 0.079 nan 8.280 nan 0.000 0.529 138 V N 0.451 120.473 119.914 0.179 0.000 2.547 138 V HA 0.728 4.848 4.120 -0.000 0.000 0.299 138 V C 0.574 176.667 176.094 -0.001 0.000 1.040 138 V CA 0.109 62.312 62.300 -0.161 0.000 0.913 138 V CB 1.515 33.163 31.823 -0.292 0.000 0.992 138 V HN 1.055 nan 8.190 nan 0.000 0.449 139 G N 3.240 111.990 108.800 -0.083 0.000 2.696 139 G HA2 0.657 4.617 3.960 -0.000 0.000 0.295 139 G HA3 0.657 4.617 3.960 -0.000 0.000 0.295 139 G C -1.516 173.385 174.900 0.002 0.000 1.398 139 G CA -0.571 44.548 45.100 0.032 0.000 0.920 139 G HN 0.398 nan 8.290 nan 0.000 0.492 140 I N 2.157 122.752 120.570 0.042 0.000 2.307 140 I HA 0.290 4.460 4.170 -0.000 0.000 0.289 140 I C -0.904 175.255 176.117 0.069 0.000 1.021 140 I CA -0.788 60.550 61.300 0.065 0.000 1.224 140 I CB 1.242 39.283 38.000 0.068 0.000 1.376 140 I HN 0.296 nan 8.210 nan 0.000 0.470 141 D N 6.431 126.890 120.400 0.097 0.000 2.233 141 D HA 0.361 5.001 4.640 -0.000 0.000 0.240 141 D C -0.327 175.959 176.300 -0.025 0.000 1.074 141 D CA -0.193 53.857 54.000 0.083 0.000 0.838 141 D CB 2.985 43.931 40.800 0.243 0.000 1.124 141 D HN 0.076 nan 8.370 nan 0.000 0.475 142 V N 3.453 123.289 119.914 -0.130 0.000 2.325 142 V HA 0.210 4.330 4.120 -0.000 0.000 0.280 142 V C 0.597 176.471 176.094 -0.368 0.000 1.016 142 V CA -0.740 61.428 62.300 -0.220 0.000 0.818 142 V CB 0.426 32.193 31.823 -0.094 0.000 1.019 142 V HN 0.697 nan 8.190 nan 0.000 0.434 143 N N 2.127 120.374 118.700 -0.754 0.000 2.741 143 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 143 N C 0.058 175.299 175.510 -0.450 0.000 1.112 143 N CA 1.014 53.643 53.050 -0.702 0.000 0.750 143 N CB -0.345 37.963 38.487 -0.298 0.000 1.119 143 N HN 0.776 nan 8.380 nan 0.000 0.561 144 S N -1.428 114.038 115.700 -0.390 0.000 2.614 144 S HA 0.321 4.791 4.470 -0.000 0.000 0.280 144 S C 0.351 175.025 174.600 0.122 0.000 1.111 144 S CA -0.324 57.873 58.200 -0.006 0.000 0.847 144 S CB 1.177 64.361 63.200 -0.028 0.000 1.079 144 S HN 0.358 nan 8.310 nan 0.000 0.452 145 V N -0.154 119.795 119.914 0.058 0.000 3.623 145 V HA 0.380 4.500 4.120 -0.000 0.000 0.271 145 V C 0.603 176.702 176.094 0.008 0.000 1.248 145 V CA 0.916 63.204 62.300 -0.020 0.000 1.156 145 V CB -0.472 31.180 31.823 -0.285 0.000 0.870 145 V HN 0.767 nan 8.190 nan 0.000 0.453 146 D N 2.309 122.734 120.400 0.042 0.000 2.483 146 D HA 0.187 4.827 4.640 -0.000 0.000 0.220 146 D C 0.266 176.604 176.300 0.063 0.000 1.173 146 D CA 0.260 54.318 54.000 0.095 0.000 0.964 146 D CB 0.371 41.235 40.800 0.108 0.000 1.046 146 D HN 0.441 nan 8.370 nan 0.000 0.517 147 S N 1.619 117.364 115.700 0.075 0.000 2.573 147 S HA -0.049 4.421 4.470 -0.000 0.000 0.297 147 S C 1.847 176.470 174.600 0.039 0.000 1.280 147 S CA -0.652 57.586 58.200 0.064 0.000 1.061 147 S CB 1.549 64.800 63.200 0.086 0.000 0.812 147 S HN 0.344 nan 8.310 nan 0.000 0.500 148 V N 2.613 122.546 119.914 0.030 0.000 2.626 148 V HA 0.013 4.133 4.120 -0.000 0.000 0.252 148 V C 0.972 177.080 176.094 0.023 0.000 1.067 148 V CA 1.560 63.872 62.300 0.020 0.000 1.081 148 V CB -0.523 31.308 31.823 0.014 0.000 0.686 148 V HN 0.812 nan 8.190 nan 0.000 0.468 149 K N -0.418 120.001 120.400 0.032 0.000 2.572 149 K HA 0.442 4.762 4.320 -0.000 0.000 0.263 149 K C -1.003 175.621 176.600 0.041 0.000 0.932 149 K CA -0.190 56.115 56.287 0.030 0.000 0.838 149 K CB 2.190 34.708 32.500 0.029 0.000 1.366 149 K HN 0.188 nan 8.250 nan 0.000 0.425 150 T N -1.335 113.243 114.554 0.039 0.000 2.865 150 T HA 0.691 5.041 4.350 -0.000 0.000 0.294 150 T C -1.422 173.319 174.700 0.069 0.000 1.119 150 T CA -0.801 61.338 62.100 0.065 0.000 1.007 150 T CB 1.778 70.665 68.868 0.032 0.000 1.225 150 T HN 0.318 nan 8.240 nan 0.000 0.515 151 V N 1.601 121.584 119.914 0.115 0.000 2.808 151 V HA 0.598 4.718 4.120 -0.000 0.000 0.308 151 V C -2.852 173.366 176.094 0.206 0.000 1.099 151 V CA -2.336 60.038 62.300 0.122 0.000 0.920 151 V CB 2.289 34.168 31.823 0.094 0.000 1.014 151 V HN 0.879 nan 8.190 nan 0.000 0.425 152 P HA 0.136 nan 4.420 nan 0.000 0.264 152 P C -1.524 175.989 177.300 0.355 0.000 1.183 152 P CA 0.563 63.804 63.100 0.235 0.000 0.763 152 P CB 0.218 32.011 31.700 0.154 0.000 0.807 153 W N 3.426 124.815 121.300 0.148 0.000 3.042 153 W HA 0.535 5.195 4.660 -0.000 0.000 0.342 153 W C -1.718 174.882 176.519 0.136 0.000 1.240 153 W CA -0.620 56.815 57.345 0.150 0.000 1.166 153 W CB 1.381 30.955 29.460 0.189 0.000 1.469 153 W HN 0.142 nan 8.180 nan 0.000 0.579 154 N N 1.891 120.217 118.700 -0.623 0.000 2.519 154 N HA 0.322 5.061 4.740 -0.000 0.000 0.286 154 N C -1.833 173.012 175.510 -1.108 0.000 1.079 154 N CA -0.249 52.428 53.050 -0.622 0.000 0.878 154 N CB 2.039 40.374 38.487 -0.253 0.000 1.375 154 N HN 0.291 nan 8.380 nan 0.000 0.514 155 S N 2.753 117.871 115.700 -0.970 0.000 2.439 155 S HA 0.424 4.894 4.470 -0.000 0.000 0.282 155 S C -0.592 173.828 174.600 -0.301 0.000 1.170 155 S CA -0.471 57.271 58.200 -0.764 0.000 1.054 155 S CB 0.026 62.922 63.200 -0.506 0.000 0.956 155 S HN 0.320 nan 8.310 nan 0.000 0.490 156 V N 5.291 125.099 119.914 -0.176 0.000 2.370 156 V HA 0.342 4.462 4.120 -0.000 0.000 0.279 156 V C 0.625 176.709 176.094 -0.017 0.000 1.029 156 V CA -0.734 61.520 62.300 -0.077 0.000 0.870 156 V CB 1.441 33.233 31.823 -0.052 0.000 0.984 156 V HN 0.903 nan 8.190 nan 0.000 0.451 157 S N 4.155 119.847 115.700 -0.013 0.000 2.515 157 S HA 0.378 4.848 4.470 -0.000 0.000 0.285 157 S C 1.329 175.938 174.600 0.016 0.000 1.265 157 S CA 0.856 59.060 58.200 0.007 0.000 1.079 157 S CB -0.295 62.906 63.200 0.001 0.000 0.877 157 S HN 1.798 nan 8.310 nan 0.000 0.493 158 G N 2.989 111.807 108.800 0.031 0.000 2.176 158 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.253 158 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.253 158 G C 0.172 175.092 174.900 0.033 0.000 0.979 158 G CA 0.066 45.184 45.100 0.030 0.000 0.641 158 G HN 1.368 nan 8.290 nan 0.000 0.530 159 A N -0.074 122.768 122.820 0.037 0.000 2.309 159 A HA 0.752 5.072 4.320 -0.000 0.000 0.298 159 A C 0.400 177.998 177.584 0.023 0.000 1.165 159 A CA -0.080 51.972 52.037 0.025 0.000 0.821 159 A CB 1.401 20.411 19.000 0.017 0.000 1.102 159 A HN 1.094 nan 8.150 nan 0.000 0.500 160 V N 3.459 123.371 119.914 -0.003 0.000 2.432 160 V HA 0.250 4.370 4.120 -0.000 0.000 0.271 160 V C 0.123 176.148 176.094 -0.114 0.000 1.046 160 V CA -0.174 62.103 62.300 -0.038 0.000 0.945 160 V CB 0.929 32.740 31.823 -0.020 0.000 0.992 160 V HN 0.590 nan 8.190 nan 0.000 0.471 161 V N 6.059 125.802 119.914 -0.284 0.000 2.483 161 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 161 V C 0.040 175.842 176.094 -0.487 0.000 1.035 161 V CA -0.898 61.146 62.300 -0.426 0.000 0.896 161 V CB 1.852 33.227 31.823 -0.746 0.000 0.986 161 V HN 0.842 nan 8.190 nan 0.000 0.447 162 K N 3.288 123.498 120.400 -0.317 0.000 2.244 162 K HA 0.784 5.104 4.320 -0.000 0.000 0.260 162 K C -1.384 175.020 176.600 -0.326 0.000 0.951 162 K CA -0.600 55.520 56.287 -0.279 0.000 0.826 162 K CB 2.279 34.684 32.500 -0.158 0.000 1.108 162 K HN 0.422 nan 8.250 nan 0.000 0.433 163 V N 1.927 121.557 119.914 -0.474 0.000 2.656 163 V HA 0.427 4.547 4.120 -0.000 0.000 0.307 163 V C -0.527 175.269 176.094 -0.497 0.000 1.051 163 V CA -0.770 61.223 62.300 -0.512 0.000 0.893 163 V CB 2.148 33.492 31.823 -0.798 0.000 0.999 163 V HN 0.799 nan 8.190 nan 0.000 0.426 164 T N 3.434 117.827 114.554 -0.269 0.000 2.841 164 T HA 0.737 5.087 4.350 -0.000 0.000 0.283 164 T C -0.794 173.841 174.700 -0.109 0.000 1.000 164 T CA -0.487 61.505 62.100 -0.180 0.000 0.977 164 T CB 1.872 70.672 68.868 -0.113 0.000 0.979 164 T HN 0.399 nan 8.240 nan 0.000 0.446 165 V N 3.925 123.802 119.914 -0.061 0.000 2.686 165 V HA 0.580 4.700 4.120 -0.000 0.000 0.306 165 V C -0.814 175.288 176.094 0.013 0.000 1.065 165 V CA -0.767 61.545 62.300 0.020 0.000 0.894 165 V CB 1.859 33.746 31.823 0.107 0.000 1.004 165 V HN 0.800 nan 8.190 nan 0.000 0.424 166 I N 4.454 125.004 120.570 -0.034 0.000 2.498 166 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 166 I C -1.545 174.462 176.117 -0.183 0.000 1.032 166 I CA -0.793 60.435 61.300 -0.119 0.000 1.073 166 I CB 2.163 40.097 38.000 -0.110 0.000 1.251 166 I HN 0.666 nan 8.210 nan 0.000 0.426 167 Y N 5.270 125.247 120.300 -0.538 0.000 2.326 167 Y HA 0.411 4.961 4.550 -0.000 0.000 0.331 167 Y C -0.823 174.858 175.900 -0.366 0.000 0.962 167 Y CA -0.922 56.834 58.100 -0.573 0.000 1.167 167 Y CB 1.325 39.070 38.460 -1.191 0.000 1.148 167 Y HN 0.548 nan 8.280 nan 0.000 0.463 168 D N 3.042 122.987 120.400 -0.759 0.000 2.280 168 D HA 0.175 4.815 4.640 -0.000 0.000 0.243 168 D C 0.854 176.761 176.300 -0.655 0.000 1.129 168 D CA 0.198 53.883 54.000 -0.526 0.000 0.848 168 D CB 1.476 42.076 40.800 -0.333 0.000 1.107 168 D HN 0.576 nan 8.370 nan 0.000 0.471 169 S N 2.132 117.628 115.700 -0.340 0.000 2.382 169 S HA -0.216 4.254 4.470 -0.000 0.000 0.228 169 S C 1.835 176.351 174.600 -0.139 0.000 1.027 169 S CA 1.256 59.356 58.200 -0.167 0.000 0.991 169 S CB -0.592 62.622 63.200 0.023 0.000 0.823 169 S HN 0.487 nan 8.310 nan 0.000 0.469 170 S N 2.633 118.255 115.700 -0.130 0.000 2.348 170 S HA -0.143 4.327 4.470 -0.000 0.000 0.221 170 S C 2.189 176.725 174.600 -0.106 0.000 1.033 170 S CA 1.641 59.786 58.200 -0.093 0.000 1.010 170 S CB -1.723 61.431 63.200 -0.077 0.000 0.891 170 S HN 0.855 nan 8.310 nan 0.000 0.442 171 T N -1.256 113.210 114.554 -0.148 0.000 3.081 171 T HA 0.275 4.625 4.350 -0.000 0.000 0.255 171 T C 0.503 175.114 174.700 -0.149 0.000 1.113 171 T CA 0.323 62.344 62.100 -0.130 0.000 1.082 171 T CB -0.612 68.179 68.868 -0.128 0.000 0.939 171 T HN 0.446 nan 8.240 nan 0.000 0.506 172 K N 1.123 121.375 120.400 -0.247 0.000 3.117 172 K HA -0.116 4.204 4.320 -0.000 0.000 0.269 172 K C -0.766 175.716 176.600 -0.196 0.000 1.098 172 K CA 0.672 56.825 56.287 -0.223 0.000 0.785 172 K CB -2.370 30.123 32.500 -0.011 0.000 1.242 172 K HN 0.483 nan 8.250 nan 0.000 0.491 173 T N 1.107 115.452 114.554 -0.348 0.000 2.767 173 T HA 0.431 4.781 4.350 -0.000 0.000 0.288 173 T C -0.362 174.250 174.700 -0.147 0.000 0.963 173 T CA -0.705 61.289 62.100 -0.177 0.000 1.019 173 T CB 1.318 70.094 68.868 -0.153 0.000 0.923 173 T HN 0.169 nan 8.240 nan 0.000 0.468 174 L N 3.895 125.166 121.223 0.080 0.000 2.277 174 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 174 L C -0.352 176.567 176.870 0.081 0.000 1.028 174 L CA 0.026 54.977 54.840 0.184 0.000 0.835 174 L CB 0.667 42.897 42.059 0.286 0.000 1.215 174 L HN 0.539 nan 8.230 nan 0.000 0.425 175 S N 3.896 119.615 115.700 0.031 0.000 2.437 175 S HA 0.725 5.195 4.470 -0.000 0.000 0.305 175 S C -0.591 174.026 174.600 0.029 0.000 1.109 175 S CA -0.600 57.608 58.200 0.014 0.000 1.099 175 S CB 1.636 64.821 63.200 -0.026 0.000 1.004 175 S HN 0.363 nan 8.310 nan 0.000 0.475 176 V N 2.323 122.257 119.914 0.033 0.000 2.448 176 V HA 0.808 4.928 4.120 -0.000 0.000 0.295 176 V C -0.134 175.966 176.094 0.010 0.000 1.025 176 V CA -0.739 61.582 62.300 0.035 0.000 0.859 176 V CB 1.434 33.289 31.823 0.052 0.000 0.988 176 V HN 0.965 nan 8.190 nan 0.000 0.431 177 A N 4.592 127.406 122.820 -0.010 0.000 2.311 177 A HA 0.817 5.137 4.320 -0.000 0.000 0.306 177 A C -0.886 176.680 177.584 -0.031 0.000 1.189 177 A CA -0.502 51.525 52.037 -0.017 0.000 0.791 177 A CB 1.413 20.395 19.000 -0.030 0.000 1.172 177 A HN 0.665 nan 8.150 nan 0.000 0.481 178 V N 2.815 122.724 119.914 -0.007 0.000 2.347 178 V HA 0.394 4.514 4.120 -0.000 0.000 0.280 178 V C 0.160 176.262 176.094 0.013 0.000 1.021 178 V CA -0.290 62.002 62.300 -0.013 0.000 0.847 178 V CB 1.449 33.267 31.823 -0.008 0.000 0.990 178 V HN 0.859 nan 8.190 nan 0.000 0.444 179 T N 5.189 119.726 114.554 -0.029 0.000 2.738 179 T HA 0.320 4.670 4.350 -0.000 0.000 0.298 179 T C 0.197 174.909 174.700 0.020 0.000 0.962 179 T CA -0.285 61.813 62.100 -0.003 0.000 0.972 179 T CB 0.161 69.008 68.868 -0.035 0.000 0.928 179 T HN 0.686 nan 8.240 nan 0.000 0.474 180 N N 1.860 120.613 118.700 0.088 0.000 2.381 180 N HA 0.158 4.898 4.740 -0.000 0.000 0.254 180 N C 1.179 176.716 175.510 0.044 0.000 1.264 180 N CA -0.564 52.554 53.050 0.113 0.000 0.942 180 N CB 0.562 39.148 38.487 0.164 0.000 1.190 180 N HN 0.526 nan 8.380 nan 0.000 0.495 181 D N 0.396 120.816 120.400 0.032 0.000 2.127 181 D HA -0.250 4.390 4.640 -0.000 0.000 0.190 181 D C 1.020 177.328 176.300 0.013 0.000 1.000 181 D CA 1.684 55.690 54.000 0.011 0.000 0.839 181 D CB -0.259 40.546 40.800 0.008 0.000 0.955 181 D HN 0.768 nan 8.370 nan 0.000 0.446 182 N N -1.780 116.932 118.700 0.018 0.000 2.609 182 N HA -0.024 4.716 4.740 -0.000 0.000 0.190 182 N C 1.361 176.882 175.510 0.018 0.000 1.157 182 N CA 0.821 53.881 53.050 0.016 0.000 0.918 182 N CB 0.313 38.810 38.487 0.017 0.000 0.978 182 N HN 0.352 nan 8.380 nan 0.000 0.448 183 G N 0.339 109.152 108.800 0.021 0.000 2.397 183 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.211 183 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.211 183 G C -0.463 174.454 174.900 0.028 0.000 1.077 183 G CA 0.018 45.129 45.100 0.018 0.000 0.649 183 G HN 0.434 nan 8.290 nan 0.000 0.511 184 D N 1.791 122.214 120.400 0.040 0.000 2.506 184 D HA 0.438 5.077 4.640 -0.000 0.000 0.234 184 D C 1.116 177.457 176.300 0.068 0.000 1.143 184 D CA 0.953 54.985 54.000 0.053 0.000 0.871 184 D CB 0.716 41.556 40.800 0.066 0.000 1.190 184 D HN 0.953 nan 8.370 nan 0.000 0.459 185 I N -2.282 118.326 120.570 0.062 0.000 2.750 185 I HA 0.638 4.808 4.170 -0.000 0.000 0.308 185 I C -0.538 175.630 176.117 0.085 0.000 1.016 185 I CA -0.610 60.728 61.300 0.064 0.000 1.098 185 I CB 2.360 40.379 38.000 0.032 0.000 1.279 185 I HN -0.004 nan 8.210 nan 0.000 0.454 186 T N 2.533 117.139 114.554 0.088 0.000 2.928 186 T HA 0.548 4.898 4.350 -0.000 0.000 0.296 186 T C -0.318 174.411 174.700 0.049 0.000 1.000 186 T CA -0.548 61.610 62.100 0.096 0.000 0.989 186 T CB 1.662 70.625 68.868 0.159 0.000 1.005 186 T HN 0.924 nan 8.240 nan 0.000 0.442 187 T N 0.806 115.386 114.554 0.042 0.000 2.930 187 T HA 0.888 5.238 4.350 -0.000 0.000 0.290 187 T C -0.630 174.084 174.700 0.024 0.000 1.052 187 T CA -0.928 61.186 62.100 0.024 0.000 1.017 187 T CB 1.773 70.651 68.868 0.016 0.000 1.137 187 T HN 0.659 nan 8.240 nan 0.000 0.511 188 I N 0.156 120.736 120.570 0.017 0.000 2.787 188 I HA 0.680 4.850 4.170 -0.000 0.000 0.294 188 I C -1.804 174.327 176.117 0.022 0.000 1.365 188 I CA -0.779 60.533 61.300 0.020 0.000 1.029 188 I CB 1.693 39.700 38.000 0.013 0.000 1.313 188 I HN 1.213 nan 8.210 nan 0.000 0.431 189 A N 5.040 127.875 122.820 0.024 0.000 2.572 189 A HA 0.878 5.198 4.320 -0.000 0.000 0.295 189 A C -1.558 176.044 177.584 0.030 0.000 1.072 189 A CA -0.431 51.621 52.037 0.025 0.000 0.691 189 A CB 2.095 21.100 19.000 0.008 0.000 1.291 189 A HN 0.639 nan 8.150 nan 0.000 0.404 190 Q N 0.273 120.098 119.800 0.041 0.000 2.438 190 Q HA 0.516 4.856 4.340 -0.000 0.000 0.272 190 Q C -2.178 173.854 176.000 0.054 0.000 0.994 190 Q CA -0.412 55.417 55.803 0.043 0.000 0.887 190 Q CB 1.993 30.763 28.738 0.053 0.000 1.432 190 Q HN 0.848 nan 8.270 nan 0.000 0.392 191 V N 3.543 123.479 119.914 0.037 0.000 2.432 191 V HA 0.558 4.678 4.120 -0.000 0.000 0.271 191 V C -0.618 175.519 176.094 0.071 0.000 1.046 191 V CA -0.238 62.086 62.300 0.041 0.000 0.945 191 V CB 1.195 33.023 31.823 0.009 0.000 0.992 191 V HN 0.610 nan 8.190 nan 0.000 0.471 192 V N 4.280 124.275 119.914 0.136 0.000 2.482 192 V HA 0.309 4.429 4.120 -0.000 0.000 0.295 192 V C -0.354 175.843 176.094 0.172 0.000 1.026 192 V CA -0.793 61.589 62.300 0.138 0.000 0.856 192 V CB 1.930 33.846 31.823 0.155 0.000 1.001 192 V HN 0.825 nan 8.190 nan 0.000 0.424 193 D N 4.324 124.772 120.400 0.081 0.000 2.383 193 D HA 0.223 4.863 4.640 -0.000 0.000 0.245 193 D C 1.100 177.411 176.300 0.019 0.000 1.263 193 D CA 0.095 54.125 54.000 0.051 0.000 0.936 193 D CB 0.997 41.785 40.800 -0.020 0.000 1.053 193 D HN 0.473 nan 8.370 nan 0.000 0.507 194 L N 3.301 124.560 121.223 0.060 0.000 2.083 194 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 194 L C 2.399 179.226 176.870 -0.071 0.000 1.083 194 L CA 0.873 55.722 54.840 0.014 0.000 0.752 194 L CB -0.263 41.804 42.059 0.015 0.000 0.899 194 L HN 0.390 nan 8.230 nan 0.000 0.433 195 K N 0.418 120.645 120.400 -0.289 0.000 2.281 195 K HA -0.187 4.133 4.320 -0.000 0.000 0.203 195 K C 1.810 178.038 176.600 -0.620 0.000 1.046 195 K CA 1.346 57.075 56.287 -0.931 0.000 0.938 195 K CB 0.054 32.041 32.500 -0.854 0.000 0.737 195 K HN 0.324 nan 8.250 nan 0.000 0.458 196 A N -0.095 122.566 122.820 -0.265 0.000 2.140 196 A HA 0.086 4.406 4.320 -0.000 0.000 0.209 196 A C 1.406 178.972 177.584 -0.029 0.000 1.181 196 A CA 0.212 52.163 52.037 -0.143 0.000 0.824 196 A CB 0.239 19.172 19.000 -0.111 0.000 0.879 196 A HN 0.051 nan 8.150 nan 0.000 0.480 197 K N -0.673 119.734 120.400 0.013 0.000 2.354 197 K HA 0.438 4.758 4.320 -0.000 0.000 0.194 197 K C -0.150 176.587 176.600 0.229 0.000 1.038 197 K CA 0.378 56.712 56.287 0.078 0.000 1.052 197 K CB 0.249 32.768 32.500 0.032 0.000 0.861 197 K HN 0.427 nan 8.250 nan 0.000 0.535 198 L N 1.182 122.545 121.223 0.232 0.000 2.415 198 L HA 0.409 4.749 4.340 -0.000 0.000 0.256 198 L C -2.473 174.642 176.870 0.409 0.000 1.010 198 L CA -2.202 52.789 54.840 0.251 0.000 0.826 198 L CB 2.678 44.801 42.059 0.107 0.000 1.405 198 L HN -0.179 nan 8.230 nan 0.000 0.410 199 P HA 0.133 nan 4.420 nan 0.000 0.277 199 P C -0.147 177.126 177.300 -0.045 0.000 1.276 199 P CA -0.257 62.949 63.100 0.177 0.000 0.788 199 P CB 0.814 32.530 31.700 0.027 0.000 1.114 200 E N -0.328 119.530 120.200 -0.569 0.000 2.160 200 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 200 E C 0.393 176.725 176.600 -0.446 0.000 0.991 200 E CA 1.196 56.971 56.400 -1.041 0.000 0.810 200 E CB -0.055 29.041 29.700 -1.006 0.000 0.742 200 E HN 0.343 nan 8.360 nan 0.000 0.466 201 R N 0.482 120.827 120.500 -0.259 0.000 2.437 201 R HA 0.345 4.685 4.340 -0.000 0.000 0.310 201 R C -0.553 175.665 176.300 -0.137 0.000 0.955 201 R CA -0.470 55.540 56.100 -0.151 0.000 0.851 201 R CB 2.004 32.230 30.300 -0.123 0.000 1.161 201 R HN -0.075 nan 8.270 nan 0.000 0.446 202 V N -1.153 118.672 119.914 -0.148 0.000 3.119 202 V HA 0.675 4.795 4.120 -0.000 0.000 0.311 202 V C -0.754 175.174 176.094 -0.276 0.000 1.259 202 V CA -1.103 61.053 62.300 -0.240 0.000 1.067 202 V CB 2.367 33.988 31.823 -0.338 0.000 1.123 202 V HN 0.591 nan 8.190 nan 0.000 0.463 203 K N 0.166 120.331 120.400 -0.392 0.000 2.426 203 K HA 0.706 5.026 4.320 -0.000 0.000 0.251 203 K C -1.912 174.319 176.600 -0.616 0.000 0.941 203 K CA -0.368 55.717 56.287 -0.337 0.000 0.808 203 K CB 2.341 34.713 32.500 -0.214 0.000 1.265 203 K HN 0.597 nan 8.250 nan 0.000 0.432 204 F N 0.149 119.893 119.950 -0.345 0.000 2.470 204 F HA 0.731 5.258 4.527 -0.000 0.000 0.329 204 F C 0.956 176.421 175.800 -0.557 0.000 1.072 204 F CA -0.026 57.660 58.000 -0.523 0.000 0.989 204 F CB 2.215 41.017 39.000 -0.330 0.000 1.193 204 F HN 0.665 nan 8.300 nan 0.000 0.481 205 G N 0.542 108.787 108.800 -0.926 0.000 2.325 205 G HA2 0.476 4.436 3.960 -0.000 0.000 0.295 205 G HA3 0.476 4.436 3.960 -0.000 0.000 0.295 205 G C -2.201 171.977 174.900 -1.203 0.000 1.274 205 G CA -0.895 43.596 45.100 -1.015 0.000 0.857 205 G HN 0.334 nan 8.290 nan 0.000 0.499 206 F N -0.108 119.637 119.950 -0.343 0.000 2.593 206 F HA 0.872 5.399 4.527 -0.000 0.000 0.320 206 F C 0.543 176.384 175.800 0.068 0.000 1.060 206 F CA -0.740 57.184 58.000 -0.126 0.000 0.940 206 F CB 2.642 41.441 39.000 -0.336 0.000 1.268 206 F HN 0.611 nan 8.300 nan 0.000 0.475 207 S N 0.763 116.561 115.700 0.164 0.000 2.579 207 S HA 0.935 5.405 4.470 -0.000 0.000 0.272 207 S C -1.653 172.846 174.600 -0.169 0.000 1.141 207 S CA -0.254 57.903 58.200 -0.073 0.000 0.843 207 S CB 1.706 64.709 63.200 -0.328 0.000 1.122 207 S HN 1.236 nan 8.310 nan 0.000 0.468 208 A N 1.512 124.188 122.820 -0.241 0.000 2.605 208 A HA 0.851 5.171 4.320 -0.000 0.000 0.294 208 A C -0.622 176.785 177.584 -0.295 0.000 1.062 208 A CA -0.183 51.626 52.037 -0.380 0.000 0.682 208 A CB 1.122 19.727 19.000 -0.658 0.000 1.278 208 A HN 1.740 nan 8.150 nan 0.000 0.410 209 S N -0.317 115.223 115.700 -0.267 0.000 2.720 209 S HA 0.992 5.462 4.470 -0.000 0.000 0.287 209 S C -0.037 174.554 174.600 -0.016 0.000 1.168 209 S CA -0.241 57.886 58.200 -0.121 0.000 0.832 209 S CB 1.462 64.598 63.200 -0.107 0.000 1.166 209 S HN 2.400 nan 8.310 nan 0.000 0.493 210 G N -0.337 108.460 108.800 -0.005 0.000 2.687 210 G HA2 0.700 4.660 3.960 -0.000 0.000 0.291 210 G HA3 0.700 4.660 3.960 -0.000 0.000 0.291 210 G C -0.541 174.341 174.900 -0.030 0.000 1.420 210 G CA -0.096 45.007 45.100 0.005 0.000 0.796 210 G HN 1.399 nan 8.290 nan 0.000 0.485 211 S N -1.231 114.444 115.700 -0.041 0.000 4.094 211 S HA 0.531 5.001 4.470 -0.000 0.000 0.236 211 S C 1.319 175.913 174.600 -0.009 0.000 1.056 211 S CA -0.069 58.111 58.200 -0.034 0.000 1.564 211 S CB 0.394 63.558 63.200 -0.060 0.000 1.097 211 S HN 0.651 nan 8.310 nan 0.000 0.734 212 L N 0.516 121.745 121.223 0.010 0.000 2.116 212 L HA 0.393 4.733 4.340 -0.000 0.000 0.200 212 L C 2.167 179.118 176.870 0.135 0.000 1.084 212 L CA 1.365 56.237 54.840 0.054 0.000 0.766 212 L CB -0.690 41.389 42.059 0.034 0.000 0.930 212 L HN 0.823 nan 8.230 nan 0.000 0.453 213 G N -1.013 107.840 108.800 0.088 0.000 3.042 213 G HA2 0.187 4.146 3.960 -0.000 0.000 0.212 213 G HA3 0.187 4.146 3.960 -0.000 0.000 0.212 213 G C 0.499 175.502 174.900 0.172 0.000 1.166 213 G CA 0.415 45.591 45.100 0.126 0.000 0.767 213 G HN 0.440 nan 8.290 nan 0.000 0.546 214 G N 0.267 109.111 108.800 0.074 0.000 2.605 214 G HA2 0.660 4.619 3.960 -0.000 0.000 0.304 214 G HA3 0.660 4.619 3.960 -0.000 0.000 0.304 214 G C -0.688 174.205 174.900 -0.011 0.000 1.333 214 G CA -0.727 44.377 45.100 0.006 0.000 0.973 214 G HN 0.245 nan 8.290 nan 0.000 0.507 215 R N 1.164 121.652 120.500 -0.019 0.000 2.680 215 R HA 0.615 4.955 4.340 -0.000 0.000 0.269 215 R C -1.008 175.206 176.300 -0.143 0.000 1.026 215 R CA -0.941 55.076 56.100 -0.139 0.000 0.889 215 R CB 2.489 32.559 30.300 -0.383 0.000 1.241 215 R HN 0.768 nan 8.270 nan 0.000 0.463 216 Q N 1.357 121.009 119.800 -0.246 0.000 2.647 216 Q HA 0.393 4.733 4.340 -0.000 0.000 0.283 216 Q C -1.286 174.409 176.000 -0.508 0.000 0.943 216 Q CA -0.958 54.664 55.803 -0.302 0.000 0.813 216 Q CB 1.236 29.823 28.738 -0.251 0.000 1.477 216 Q HN 0.486 nan 8.270 nan 0.000 0.393 217 I N 1.877 122.248 120.570 -0.330 0.000 2.556 217 I HA 0.132 4.302 4.170 -0.000 0.000 0.284 217 I C -0.527 175.396 176.117 -0.324 0.000 1.114 217 I CA 0.099 61.244 61.300 -0.258 0.000 1.418 217 I CB 0.214 38.150 38.000 -0.106 0.000 1.394 217 I HN 0.526 nan 8.210 nan 0.000 0.552 218 H N 6.438 125.488 119.070 -0.033 0.000 2.887 218 H HA 0.539 5.095 4.556 -0.000 0.000 0.300 218 H C -0.993 174.302 175.328 -0.055 0.000 1.038 218 H CA -0.544 55.472 56.048 -0.052 0.000 1.352 218 H CB 0.838 30.549 29.762 -0.085 0.000 1.473 218 H HN 0.365 nan 8.280 nan 0.000 0.503 219 L N 3.482 124.757 121.223 0.088 0.000 2.334 219 L HA 0.489 4.829 4.340 -0.000 0.000 0.276 219 L C -0.515 176.373 176.870 0.029 0.000 1.014 219 L CA -1.064 53.805 54.840 0.048 0.000 0.815 219 L CB 1.882 43.983 42.059 0.071 0.000 1.268 219 L HN 0.477 nan 8.230 nan 0.000 0.428 220 I N 2.334 122.868 120.570 -0.060 0.000 2.355 220 I HA 0.325 4.495 4.170 -0.000 0.000 0.288 220 I C 0.820 177.019 176.117 0.137 0.000 0.999 220 I CA -0.097 61.126 61.300 -0.128 0.000 1.163 220 I CB 1.571 39.256 38.000 -0.526 0.000 1.316 220 I HN 0.706 nan 8.210 nan 0.000 0.454 221 R N 3.001 123.630 120.500 0.215 0.000 2.189 221 R HA 0.126 4.466 4.340 -0.000 0.000 0.203 221 R C 0.305 176.808 176.300 0.338 0.000 1.012 221 R CA 0.389 56.649 56.100 0.267 0.000 1.015 221 R CB 0.352 30.752 30.300 0.166 0.000 0.938 221 R HN 0.780 nan 8.270 nan 0.000 0.472 222 S N -1.830 114.111 115.700 0.400 0.000 2.611 222 S HA 0.480 4.950 4.470 -0.000 0.000 0.268 222 S C -2.179 172.834 174.600 0.688 0.000 1.156 222 S CA -1.001 57.439 58.200 0.400 0.000 0.817 222 S CB 1.867 65.216 63.200 0.248 0.000 1.122 222 S HN 0.245 nan 8.310 nan 0.000 0.466 223 W N 2.117 123.683 121.300 0.444 0.000 3.450 223 W HA 0.564 5.224 4.660 -0.000 0.000 0.316 223 W C -1.308 175.419 176.519 0.346 0.000 1.099 223 W CA -0.418 57.273 57.345 0.576 0.000 1.277 223 W CB 1.105 31.119 29.460 0.923 0.000 1.130 223 W HN 1.106 nan 8.180 nan 0.000 0.392 224 S N 4.213 120.079 115.700 0.277 0.000 2.537 224 S HA 0.915 5.385 4.470 -0.000 0.000 0.301 224 S C -1.159 173.260 174.600 -0.302 0.000 1.092 224 S CA -0.668 57.444 58.200 -0.145 0.000 1.048 224 S CB 2.733 65.889 63.200 -0.073 0.000 1.053 224 S HN 0.672 nan 8.310 nan 0.000 0.501 225 F N 0.281 119.659 119.950 -0.953 0.000 2.672 225 F HA 0.594 5.121 4.527 -0.000 0.000 0.311 225 F C -1.668 173.584 175.800 -0.913 0.000 1.113 225 F CA -0.133 57.267 58.000 -1.001 0.000 0.996 225 F CB 1.590 39.607 39.000 -1.638 0.000 1.286 225 F HN 0.718 nan 8.300 nan 0.000 0.441 226 T N 3.326 117.194 114.554 -1.143 0.000 3.032 226 T HA 0.590 4.940 4.350 -0.000 0.000 0.312 226 T C -1.307 172.912 174.700 -0.803 0.000 1.078 226 T CA -0.824 60.827 62.100 -0.749 0.000 1.028 226 T CB 1.611 70.240 68.868 -0.398 0.000 1.091 226 T HN 0.720 nan 8.240 nan 0.000 0.457 227 S N 1.411 116.822 115.700 -0.483 0.000 2.568 227 S HA 0.907 5.377 4.470 -0.000 0.000 0.293 227 S C -0.923 173.653 174.600 -0.040 0.000 1.089 227 S CA -0.829 57.253 58.200 -0.197 0.000 0.945 227 S CB 2.153 65.338 63.200 -0.024 0.000 1.077 227 S HN 0.574 nan 8.310 nan 0.000 0.485 228 T N 2.090 116.662 114.554 0.030 0.000 2.991 228 T HA 0.533 4.883 4.350 -0.000 0.000 0.303 228 T C -1.536 173.215 174.700 0.085 0.000 1.015 228 T CA -0.446 61.678 62.100 0.040 0.000 1.007 228 T CB 1.258 70.127 68.868 0.002 0.000 1.034 228 T HN 0.702 nan 8.240 nan 0.000 0.446 229 L N 4.049 125.328 121.223 0.092 0.000 2.341 229 L HA 0.725 5.065 4.340 -0.000 0.000 0.278 229 L C -1.109 175.807 176.870 0.078 0.000 1.005 229 L CA -0.660 54.246 54.840 0.110 0.000 0.818 229 L CB 0.990 43.126 42.059 0.130 0.000 1.259 229 L HN 0.614 nan 8.230 nan 0.000 0.418 230 I N 3.441 124.055 120.570 0.074 0.000 2.416 230 I HA 0.206 4.376 4.170 -0.000 0.000 0.288 230 I C 0.572 176.724 176.117 0.058 0.000 1.051 230 I CA 0.269 61.601 61.300 0.054 0.000 1.375 230 I CB 1.479 39.504 38.000 0.042 0.000 1.407 230 I HN 0.754 nan 8.210 nan 0.000 0.516 231 T N 1.325 115.906 114.554 0.046 0.000 3.389 231 T HA 0.436 4.786 4.350 -0.000 0.000 0.238 231 T C 0.086 174.807 174.700 0.036 0.000 1.178 231 T CA -0.523 61.603 62.100 0.044 0.000 1.117 231 T CB -0.183 68.707 68.868 0.037 0.000 1.177 231 T HN 0.692 nan 8.240 nan 0.000 0.653 232 T N 0.000 114.577 114.554 0.038 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.119 62.100 0.031 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