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 2fzv_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAMRLRHLSD PDSLPALDKS FAIERPALGL APDAPPVRIL LLYGSLRARS DATA SEQUENCE FSRLAVEEAA RLLQFFGAET RIFDPSDLPL PDQVQSDDHP AVKELRALSE DATA SEQUENCE WSEGQVWCSP ERHGQITSVM KAQIDHLPLE MAGIRPTQGR TLAVMQVSGG DATA SEQUENCE SQSFNAVNTL RLLGRWMRMF TIPNQSSIAK AFQEFDAAGR MKPSPYYDRI DATA SEQUENCE ADVMEELVRF TALVRPHREA LTDRYSERKA AGHVI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.500 175.510 -0.017 0.000 1.280 -1 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 -1 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 0 A N -0.097 122.709 122.820 -0.024 0.000 2.377 0 A HA 0.275 4.596 4.320 0.001 0.000 0.209 0 A C 0.194 177.759 177.584 -0.031 0.000 1.359 0 A CA 0.235 52.255 52.037 -0.027 0.000 1.026 0 A CB 0.293 19.278 19.000 -0.025 0.000 1.224 0 A HN 0.489 nan 8.150 nan 0.000 0.528 1 M N 0.599 120.178 119.600 -0.035 0.000 2.274 1 M HA 0.407 4.887 4.480 0.001 0.000 0.344 1 M C 0.505 176.762 176.300 -0.072 0.000 1.161 1 M CA 0.081 55.359 55.300 -0.038 0.000 1.126 1 M CB 0.756 33.342 32.600 -0.024 0.000 1.522 1 M HN 0.176 nan 8.290 nan 0.000 0.461 2 R N 3.636 124.088 120.500 -0.080 0.000 2.466 2 R HA 0.370 4.711 4.340 0.001 0.000 0.279 2 R C -0.941 175.260 176.300 -0.165 0.000 0.976 2 R CA -0.020 55.964 56.100 -0.194 0.000 1.081 2 R CB -0.203 30.006 30.300 -0.151 0.000 1.215 2 R HN 0.542 nan 8.270 nan 0.000 0.546 3 L N 1.574 122.761 121.223 -0.061 0.000 2.362 3 L HA 0.459 4.800 4.340 0.001 0.000 0.275 3 L C -0.063 176.816 176.870 0.015 0.000 0.998 3 L CA -1.156 53.680 54.840 -0.007 0.000 0.820 3 L CB 1.720 43.782 42.059 0.004 0.000 1.270 3 L HN -0.101 nan 8.230 nan 0.000 0.415 4 R N 0.933 121.462 120.500 0.049 0.000 2.438 4 R HA 0.175 4.516 4.340 0.001 0.000 0.287 4 R C -0.419 175.923 176.300 0.071 0.000 1.077 4 R CA -0.606 55.532 56.100 0.064 0.000 1.034 4 R CB 0.454 30.801 30.300 0.078 0.000 0.993 4 R HN 0.472 nan 8.270 nan 0.000 0.459 5 H N 1.499 120.569 119.070 0.001 0.000 2.722 5 H HA 0.158 4.715 4.556 0.001 0.000 0.328 5 H C -0.692 174.640 175.328 0.008 0.000 1.067 5 H CA -0.434 55.616 56.048 0.004 0.000 1.447 5 H CB 0.651 30.411 29.762 -0.004 0.000 1.469 5 H HN 0.253 nan 8.280 nan 0.000 0.544 6 L N 5.569 126.452 121.223 -0.568 0.000 2.268 6 L HA 0.247 4.588 4.340 0.001 0.000 0.289 6 L C -0.221 176.422 176.870 -0.379 0.000 1.064 6 L CA -0.060 54.580 54.840 -0.334 0.000 0.824 6 L CB -0.079 41.857 42.059 -0.205 0.000 1.202 6 L HN 0.795 nan 8.230 nan 0.000 0.433 7 S N 2.649 118.302 115.700 -0.078 0.000 2.585 7 S HA 0.214 4.685 4.470 0.001 0.000 0.273 7 S C -0.051 174.560 174.600 0.017 0.000 1.339 7 S CA -0.533 57.699 58.200 0.054 0.000 1.028 7 S CB 0.530 63.785 63.200 0.092 0.000 0.906 7 S HN 0.693 nan 8.310 nan 0.000 0.528 8 D N 1.664 122.090 120.400 0.043 0.000 2.755 8 D HA -0.104 4.536 4.640 0.001 0.000 0.227 8 D C -1.560 174.747 176.300 0.011 0.000 1.211 8 D CA 0.668 54.685 54.000 0.027 0.000 0.663 8 D CB -0.916 39.898 40.800 0.022 0.000 0.983 8 D HN 0.534 nan 8.370 nan 0.000 0.407 9 P HA -0.157 nan 4.420 nan 0.000 0.220 9 P C 0.948 178.258 177.300 0.018 0.000 1.148 9 P CA 1.284 64.382 63.100 -0.002 0.000 0.803 9 P CB 0.275 31.965 31.700 -0.016 0.000 0.782 10 D N -1.352 119.062 120.400 0.022 0.000 2.339 10 D HA -0.004 4.637 4.640 0.001 0.000 0.217 10 D C 0.475 176.767 176.300 -0.013 0.000 1.050 10 D CA 0.052 54.068 54.000 0.027 0.000 0.856 10 D CB -0.534 40.294 40.800 0.047 0.000 0.922 10 D HN -0.008 nan 8.370 nan 0.000 0.518 11 S N 0.548 116.239 115.700 -0.016 0.000 2.414 11 S HA 0.321 4.792 4.470 0.001 0.000 0.290 11 S C -0.039 174.527 174.600 -0.058 0.000 1.160 11 S CA -0.568 57.611 58.200 -0.035 0.000 1.069 11 S CB -0.338 62.850 63.200 -0.020 0.000 1.012 11 S HN 0.222 nan 8.310 nan 0.000 0.510 12 L N 8.134 129.294 121.223 -0.105 0.000 2.783 12 L HA 0.348 4.689 4.340 0.001 0.000 0.265 12 L C -1.558 175.213 176.870 -0.164 0.000 1.398 12 L CA -1.107 53.655 54.840 -0.130 0.000 0.802 12 L CB 1.404 43.331 42.059 -0.219 0.000 1.126 12 L HN 0.467 nan 8.230 nan 0.000 0.529 13 P HA -0.129 nan 4.420 nan 0.000 0.220 13 P C 1.285 178.456 177.300 -0.214 0.000 1.148 13 P CA 0.916 63.921 63.100 -0.158 0.000 0.803 13 P CB 0.451 32.073 31.700 -0.130 0.000 0.782 14 A N -0.985 121.603 122.820 -0.387 0.000 2.206 14 A HA 0.083 4.403 4.320 0.001 0.000 0.211 14 A C 1.028 178.419 177.584 -0.321 0.000 1.158 14 A CA 0.127 51.830 52.037 -0.557 0.000 0.761 14 A CB -0.854 17.411 19.000 -1.225 0.000 0.801 14 A HN 0.215 nan 8.150 nan 0.000 0.473 15 L N 0.219 121.365 121.223 -0.129 0.000 2.295 15 L HA 0.431 4.772 4.340 0.001 0.000 0.285 15 L C -0.824 176.056 176.870 0.016 0.000 1.035 15 L CA -0.527 54.359 54.840 0.078 0.000 0.806 15 L CB 1.327 43.410 42.059 0.040 0.000 1.214 15 L HN 0.080 nan 8.230 nan 0.000 0.426 16 D N 3.807 124.270 120.400 0.106 0.000 2.428 16 D HA 0.129 4.769 4.640 0.001 0.000 0.221 16 D C 0.684 177.064 176.300 0.133 0.000 1.123 16 D CA -0.045 54.032 54.000 0.129 0.000 0.869 16 D CB 0.932 41.891 40.800 0.264 0.000 1.032 16 D HN 0.564 nan 8.370 nan 0.000 0.506 17 K N 0.944 121.365 120.400 0.034 0.000 2.280 17 K HA -0.126 4.195 4.320 0.001 0.000 0.202 17 K C 1.905 178.536 176.600 0.053 0.000 1.047 17 K CA 0.994 57.316 56.287 0.057 0.000 0.942 17 K CB 0.127 32.635 32.500 0.014 0.000 0.739 17 K HN 0.380 nan 8.250 nan 0.000 0.457 18 S N 0.133 115.788 115.700 -0.075 0.000 2.442 18 S HA -0.112 4.358 4.470 0.001 0.000 0.236 18 S C 1.451 175.793 174.600 -0.430 0.000 1.007 18 S CA 0.845 58.867 58.200 -0.296 0.000 0.965 18 S CB -0.258 62.650 63.200 -0.487 0.000 0.773 18 S HN 0.221 nan 8.310 nan 0.000 0.504 19 F N 1.606 121.606 119.950 0.083 0.000 2.704 19 F HA 0.579 5.107 4.527 0.001 0.000 0.304 19 F C 1.272 177.146 175.800 0.123 0.000 1.094 19 F CA -0.547 57.503 58.000 0.084 0.000 1.275 19 F CB -0.159 38.882 39.000 0.068 0.000 1.073 19 F HN 0.226 nan 8.300 nan 0.000 0.586 20 A N 1.304 124.314 122.820 0.315 0.000 2.363 20 A HA 0.535 4.856 4.320 0.001 0.000 0.270 20 A C -0.113 177.656 177.584 0.309 0.000 1.121 20 A CA -0.248 52.023 52.037 0.390 0.000 0.800 20 A CB -0.103 19.239 19.000 0.569 0.000 1.052 20 A HN 0.242 nan 8.150 nan 0.000 0.493 21 I N 2.258 122.967 120.570 0.232 0.000 2.297 21 I HA 0.121 4.292 4.170 0.001 0.000 0.291 21 I C 1.271 177.455 176.117 0.113 0.000 1.033 21 I CA 0.049 61.410 61.300 0.102 0.000 1.253 21 I CB 1.372 39.368 38.000 -0.007 0.000 1.396 21 I HN 1.016 nan 8.210 nan 0.000 0.476 22 E N 5.640 125.867 120.200 0.046 0.000 2.204 22 E HA -0.043 4.308 4.350 0.001 0.000 0.194 22 E C 0.381 176.922 176.600 -0.098 0.000 0.989 22 E CA 0.843 57.143 56.400 -0.167 0.000 0.824 22 E CB 0.392 29.902 29.700 -0.316 0.000 0.756 22 E HN 0.482 nan 8.360 nan 0.000 0.477 23 R N 0.183 120.640 120.500 -0.072 0.000 2.587 23 R HA 0.183 4.524 4.340 0.001 0.000 0.283 23 R C -2.196 174.041 176.300 -0.106 0.000 1.472 23 R CA -1.494 54.561 56.100 -0.074 0.000 1.578 23 R CB 1.050 31.311 30.300 -0.064 0.000 1.130 23 R HN 0.051 nan 8.270 nan 0.000 0.602 24 P HA -0.176 nan 4.420 nan 0.000 0.219 24 P C 0.960 178.156 177.300 -0.173 0.000 1.146 24 P CA 1.098 64.057 63.100 -0.235 0.000 0.808 24 P CB 0.384 31.837 31.700 -0.411 0.000 0.779 25 A N -1.313 121.425 122.820 -0.137 0.000 2.178 25 A HA 0.062 4.382 4.320 0.001 0.000 0.211 25 A C 0.898 178.424 177.584 -0.095 0.000 1.157 25 A CA -0.132 51.833 52.037 -0.120 0.000 0.780 25 A CB -0.999 17.941 19.000 -0.099 0.000 0.828 25 A HN 0.134 nan 8.150 nan 0.000 0.476 26 L N 0.743 121.916 121.223 -0.083 0.000 2.584 26 L HA 0.400 4.741 4.340 0.001 0.000 0.272 26 L C 1.283 178.114 176.870 -0.065 0.000 1.195 26 L CA 1.562 56.363 54.840 -0.065 0.000 0.920 26 L CB -0.289 41.736 42.059 -0.055 0.000 1.173 26 L HN 0.736 nan 8.230 nan 0.000 0.489 27 G N 3.325 112.090 108.800 -0.057 0.000 2.213 27 G HA2 -0.262 3.699 3.960 0.001 0.000 0.236 27 G HA3 -0.262 3.699 3.960 0.001 0.000 0.236 27 G C 0.736 175.599 174.900 -0.063 0.000 0.991 27 G CA 0.387 45.454 45.100 -0.054 0.000 0.629 27 G HN 0.580 nan 8.290 nan 0.000 0.517 28 L N -0.425 120.752 121.223 -0.077 0.000 2.347 28 L HA 0.686 5.027 4.340 0.001 0.000 0.196 28 L C 1.246 178.075 176.870 -0.067 0.000 1.072 28 L CA 1.168 55.955 54.840 -0.088 0.000 0.817 28 L CB 0.054 42.034 42.059 -0.131 0.000 1.029 28 L HN 0.752 nan 8.230 nan 0.000 0.478 29 A N -0.910 121.870 122.820 -0.066 0.000 2.608 29 A HA 0.616 4.937 4.320 0.001 0.000 0.292 29 A C -2.705 174.845 177.584 -0.056 0.000 1.066 29 A CA -0.867 51.139 52.037 -0.053 0.000 0.676 29 A CB 0.410 19.378 19.000 -0.052 0.000 1.277 29 A HN -0.149 nan 8.150 nan 0.000 0.413 30 P HA 0.144 nan 4.420 nan 0.000 0.262 30 P C -0.462 176.806 177.300 -0.053 0.000 1.182 30 P CA 0.624 63.694 63.100 -0.050 0.000 0.761 30 P CB 0.449 32.119 31.700 -0.051 0.000 0.795 31 D N 1.237 121.609 120.400 -0.046 0.000 2.402 31 D HA 0.269 4.909 4.640 0.001 0.000 0.216 31 D C -0.120 176.160 176.300 -0.034 0.000 1.128 31 D CA -0.333 53.642 54.000 -0.043 0.000 0.833 31 D CB 0.041 40.815 40.800 -0.043 0.000 0.971 31 D HN 0.244 nan 8.370 nan 0.000 0.503 32 A N 1.289 124.089 122.820 -0.034 0.000 2.371 32 A HA 0.666 4.986 4.320 0.001 0.000 0.311 32 A C -2.389 175.175 177.584 -0.033 0.000 1.068 32 A CA -1.196 50.825 52.037 -0.026 0.000 0.744 32 A CB 1.154 20.143 19.000 -0.020 0.000 1.239 32 A HN 0.062 nan 8.150 nan 0.000 0.435 33 P HA 0.372 nan 4.420 nan 0.000 0.273 33 P C -2.774 174.509 177.300 -0.029 0.000 1.250 33 P CA -1.194 61.894 63.100 -0.021 0.000 0.793 33 P CB -0.626 31.063 31.700 -0.018 0.000 1.011 34 P HA -0.042 nan 4.420 nan 0.000 0.264 34 P C -0.181 177.094 177.300 -0.043 0.000 1.183 34 P CA -0.031 63.066 63.100 -0.005 0.000 0.763 34 P CB 0.021 31.742 31.700 0.035 0.000 0.807 35 V N 1.899 121.789 119.914 -0.039 0.000 2.673 35 V HA 0.144 4.265 4.120 0.001 0.000 0.303 35 V C 0.371 176.402 176.094 -0.105 0.000 1.046 35 V CA -0.134 62.121 62.300 -0.075 0.000 1.126 35 V CB -0.118 31.685 31.823 -0.035 0.000 0.934 35 V HN 0.352 nan 8.190 nan 0.000 0.487 36 R N 5.210 125.549 120.500 -0.268 0.000 2.229 36 R HA 0.640 4.981 4.340 0.001 0.000 0.328 36 R C -0.919 175.214 176.300 -0.279 0.000 1.009 36 R CA -0.628 55.160 56.100 -0.520 0.000 0.864 36 R CB 1.254 30.712 30.300 -1.403 0.000 1.085 36 R HN 0.652 nan 8.270 nan 0.000 0.453 37 I N 4.753 125.364 120.570 0.069 0.000 2.418 37 I HA 0.212 4.383 4.170 0.001 0.000 0.287 37 I C -0.486 175.897 176.117 0.445 0.000 1.008 37 I CA -1.112 60.314 61.300 0.210 0.000 1.104 37 I CB 1.432 39.538 38.000 0.177 0.000 1.264 37 I HN 0.416 nan 8.210 nan 0.000 0.438 38 L N 8.055 129.530 121.223 0.420 0.000 2.276 38 L HA 0.542 4.883 4.340 0.001 0.000 0.286 38 L C -1.020 176.047 176.870 0.329 0.000 1.061 38 L CA -0.057 55.028 54.840 0.408 0.000 0.807 38 L CB 0.934 43.227 42.059 0.391 0.000 1.177 38 L HN 0.371 nan 8.230 nan 0.000 0.429 39 L N 6.300 127.708 121.223 0.308 0.000 2.322 39 L HA 0.597 4.937 4.340 0.001 0.000 0.281 39 L C -0.685 176.385 176.870 0.333 0.000 1.014 39 L CA -0.149 54.881 54.840 0.318 0.000 0.815 39 L CB 1.621 43.844 42.059 0.274 0.000 1.247 39 L HN 0.491 nan 8.230 nan 0.000 0.421 40 L N 3.406 124.842 121.223 0.354 0.000 2.362 40 L HA 0.625 4.966 4.340 0.001 0.000 0.271 40 L C -0.891 176.121 176.870 0.237 0.000 1.002 40 L CA -0.923 54.044 54.840 0.211 0.000 0.818 40 L CB 1.736 43.827 42.059 0.054 0.000 1.298 40 L HN 0.554 nan 8.230 nan 0.000 0.420 41 Y N -0.718 119.654 120.300 0.121 0.000 2.630 41 Y HA 0.807 5.357 4.550 0.001 0.000 0.337 41 Y C 0.573 176.500 175.900 0.044 0.000 1.051 41 Y CA -1.208 56.942 58.100 0.084 0.000 1.121 41 Y CB 1.676 40.173 38.460 0.062 0.000 1.299 41 Y HN 0.454 nan 8.280 nan 0.000 0.498 42 G N 0.026 108.949 108.800 0.205 0.000 3.899 42 G HA2 0.387 4.347 3.960 0.001 0.000 0.293 42 G HA3 0.387 4.347 3.960 0.001 0.000 0.293 42 G C -0.761 174.191 174.900 0.087 0.000 1.054 42 G CA 0.112 45.257 45.100 0.075 0.000 0.846 42 G HN 0.639 nan 8.290 nan 0.000 0.525 43 S N -0.658 115.151 115.700 0.182 0.000 2.533 43 S HA 0.435 4.905 4.470 0.001 0.000 0.271 43 S C 0.161 174.857 174.600 0.161 0.000 1.143 43 S CA -0.619 57.651 58.200 0.118 0.000 0.891 43 S CB 1.124 64.371 63.200 0.077 0.000 1.105 43 S HN 0.031 nan 8.310 nan 0.000 0.468 44 L N 2.914 124.179 121.223 0.071 0.000 2.640 44 L HA 0.344 4.684 4.340 0.001 0.000 0.230 44 L C 0.988 177.866 176.870 0.013 0.000 1.123 44 L CA -0.297 54.577 54.840 0.058 0.000 0.900 44 L CB 0.013 42.081 42.059 0.015 0.000 1.146 44 L HN 0.436 nan 8.230 nan 0.000 0.484 45 R N 0.609 121.106 120.500 -0.004 0.000 2.698 45 R HA 0.048 4.389 4.340 0.001 0.000 0.266 45 R C 1.328 177.584 176.300 -0.073 0.000 1.026 45 R CA 0.585 56.662 56.100 -0.038 0.000 1.102 45 R CB 0.602 30.876 30.300 -0.043 0.000 0.978 45 R HN 0.109 nan 8.270 nan 0.000 0.436 46 A N 3.445 126.218 122.820 -0.078 0.000 1.873 46 A HA -0.206 4.115 4.320 0.001 0.000 0.218 46 A C 1.304 178.791 177.584 -0.161 0.000 1.193 46 A CA 1.557 53.536 52.037 -0.098 0.000 0.629 46 A CB -0.133 18.820 19.000 -0.078 0.000 0.826 46 A HN 0.544 nan 8.150 nan 0.000 0.447 47 R N 0.513 120.891 120.500 -0.204 0.000 2.391 47 R HA 0.382 4.722 4.340 0.001 0.000 0.310 47 R C -0.636 175.384 176.300 -0.467 0.000 1.174 47 R CA 0.582 56.465 56.100 -0.361 0.000 1.118 47 R CB 0.021 30.110 30.300 -0.352 0.000 1.134 47 R HN 0.199 nan 8.270 nan 0.000 0.524 48 S N 4.333 119.769 115.700 -0.440 0.000 2.423 48 S HA 0.219 4.690 4.470 0.001 0.000 0.317 48 S C 0.574 174.880 174.600 -0.489 0.000 1.065 48 S CA -0.706 57.277 58.200 -0.361 0.000 1.111 48 S CB 0.113 63.183 63.200 -0.217 0.000 0.968 48 S HN 0.630 nan 8.310 nan 0.000 0.474 49 F N 3.012 122.797 119.950 -0.275 0.000 2.234 49 F HA -0.086 4.442 4.527 0.001 0.000 0.299 49 F C 2.842 178.452 175.800 -0.318 0.000 1.087 49 F CA 1.141 58.860 58.000 -0.467 0.000 1.340 49 F CB -0.350 38.418 39.000 -0.386 0.000 1.031 49 F HN 0.709 nan 8.300 nan 0.000 0.500 50 S N 0.430 116.137 115.700 0.012 0.000 2.368 50 S HA -0.250 4.221 4.470 0.001 0.000 0.225 50 S C 2.114 176.705 174.600 -0.014 0.000 1.030 50 S CA 1.107 59.343 58.200 0.061 0.000 0.999 50 S CB -0.652 62.627 63.200 0.131 0.000 0.844 50 S HN 0.415 nan 8.310 nan 0.000 0.459 51 R N 0.942 121.308 120.500 -0.223 0.000 2.075 51 R HA 0.110 4.451 4.340 0.001 0.000 0.232 51 R C 2.385 178.503 176.300 -0.303 0.000 1.126 51 R CA 1.272 57.045 56.100 -0.546 0.000 0.963 51 R CB -0.450 29.254 30.300 -0.994 0.000 0.858 51 R HN 0.469 nan 8.270 nan 0.000 0.435 52 L N 0.224 121.271 121.223 -0.294 0.000 2.083 52 L HA -0.138 4.203 4.340 0.001 0.000 0.209 52 L C 2.697 179.622 176.870 0.092 0.000 1.083 52 L CA 1.319 56.047 54.840 -0.188 0.000 0.752 52 L CB -0.538 41.237 42.059 -0.474 0.000 0.899 52 L HN 0.307 nan 8.230 nan 0.000 0.433 53 A N -0.508 122.385 122.820 0.122 0.000 1.898 53 A HA -0.145 4.175 4.320 0.001 0.000 0.216 53 A C 2.368 180.072 177.584 0.201 0.000 1.181 53 A CA 1.579 53.809 52.037 0.322 0.000 0.620 53 A CB -0.831 18.358 19.000 0.314 0.000 0.819 53 A HN 0.167 nan 8.150 nan 0.000 0.442 54 V N 0.256 120.252 119.914 0.137 0.000 2.392 54 V HA -0.276 3.844 4.120 0.001 0.000 0.249 54 V C 2.429 178.592 176.094 0.115 0.000 1.059 54 V CA 2.399 64.785 62.300 0.143 0.000 1.051 54 V CB -0.681 31.252 31.823 0.183 0.000 0.658 54 V HN 0.663 nan 8.190 nan 0.000 0.455 55 E N -0.764 119.479 120.200 0.072 0.000 2.072 55 E HA -0.190 4.160 4.350 0.001 0.000 0.191 55 E C 2.285 178.945 176.600 0.101 0.000 0.985 55 E CA 1.053 57.490 56.400 0.062 0.000 0.801 55 E CB -0.096 29.613 29.700 0.015 0.000 0.750 55 E HN 0.567 nan 8.360 nan 0.000 0.452 56 E N 0.717 121.011 120.200 0.158 0.000 2.077 56 E HA -0.186 4.165 4.350 0.001 0.000 0.193 56 E C 2.122 178.785 176.600 0.104 0.000 0.989 56 E CA 1.022 57.529 56.400 0.179 0.000 0.800 56 E CB -0.290 29.576 29.700 0.276 0.000 0.746 56 E HN 0.231 nan 8.360 nan 0.000 0.452 57 A N 1.691 124.571 122.820 0.101 0.000 1.883 57 A HA -0.167 4.153 4.320 0.001 0.000 0.217 57 A C 2.456 180.094 177.584 0.089 0.000 1.186 57 A CA 2.411 54.499 52.037 0.084 0.000 0.624 57 A CB -0.679 18.392 19.000 0.119 0.000 0.822 57 A HN 0.285 nan 8.150 nan 0.000 0.444 58 A N -0.435 122.444 122.820 0.099 0.000 1.902 58 A HA -0.160 4.161 4.320 0.001 0.000 0.217 58 A C 2.244 179.868 177.584 0.067 0.000 1.181 58 A CA 1.496 53.590 52.037 0.095 0.000 0.623 58 A CB -0.470 18.584 19.000 0.092 0.000 0.818 58 A HN 0.566 nan 8.150 nan 0.000 0.443 59 R N -0.652 119.879 120.500 0.052 0.000 2.083 59 R HA -0.082 4.258 4.340 0.001 0.000 0.237 59 R C 2.099 178.400 176.300 0.000 0.000 1.137 59 R CA 1.530 57.650 56.100 0.034 0.000 0.951 59 R CB -0.603 29.721 30.300 0.040 0.000 0.851 59 R HN 0.501 nan 8.270 nan 0.000 0.434 60 L N 0.673 121.870 121.223 -0.044 0.000 2.012 60 L HA -0.223 4.118 4.340 0.001 0.000 0.210 60 L C 2.467 179.197 176.870 -0.233 0.000 1.073 60 L CA 1.319 56.029 54.840 -0.216 0.000 0.748 60 L CB -0.444 41.514 42.059 -0.170 0.000 0.891 60 L HN 0.197 nan 8.230 nan 0.000 0.431 61 L N -0.895 120.340 121.223 0.020 0.000 2.042 61 L HA -0.276 4.065 4.340 0.001 0.000 0.210 61 L C 2.729 179.666 176.870 0.111 0.000 1.076 61 L CA 1.435 56.360 54.840 0.141 0.000 0.749 61 L CB -0.503 41.653 42.059 0.161 0.000 0.893 61 L HN 0.352 nan 8.230 nan 0.000 0.432 62 Q N -1.095 118.753 119.800 0.080 0.000 2.119 62 Q HA -0.228 4.113 4.340 0.001 0.000 0.201 62 Q C 2.143 178.189 176.000 0.076 0.000 0.972 62 Q CA 1.570 57.423 55.803 0.084 0.000 0.847 62 Q CB -0.205 28.581 28.738 0.079 0.000 0.903 62 Q HN 0.417 nan 8.270 nan 0.000 0.433 63 F N 0.238 120.118 119.950 -0.116 0.000 2.171 63 F HA -0.134 4.394 4.527 0.001 0.000 0.300 63 F C 1.221 176.995 175.800 -0.044 0.000 1.090 63 F CA 1.197 59.109 58.000 -0.147 0.000 1.293 63 F CB -0.106 38.715 39.000 -0.298 0.000 1.013 63 F HN -0.036 nan 8.300 nan 0.000 0.486 64 F N 0.030 119.969 119.950 -0.019 0.000 2.804 64 F HA 0.224 4.751 4.527 0.001 0.000 0.303 64 F C 1.810 177.553 175.800 -0.096 0.000 1.154 64 F CA 0.268 58.204 58.000 -0.106 0.000 1.401 64 F CB -0.256 38.754 39.000 0.016 0.000 1.106 64 F HN 0.181 nan 8.300 nan 0.000 0.568 65 G N 0.556 109.396 108.800 0.067 0.000 2.159 65 G HA2 -0.167 3.793 3.960 0.001 0.000 0.227 65 G HA3 -0.167 3.793 3.960 0.001 0.000 0.227 65 G C 0.169 175.106 174.900 0.060 0.000 0.986 65 G CA -0.225 44.896 45.100 0.035 0.000 0.651 65 G HN 0.561 nan 8.290 nan 0.000 0.523 66 A N -0.249 122.629 122.820 0.097 0.000 2.304 66 A HA 0.727 5.047 4.320 0.001 0.000 0.271 66 A C 0.269 177.926 177.584 0.121 0.000 1.091 66 A CA -0.041 52.057 52.037 0.101 0.000 0.812 66 A CB 0.551 19.628 19.000 0.128 0.000 1.056 66 A HN 0.420 nan 8.150 nan 0.000 0.489 67 E N 0.175 120.466 120.200 0.152 0.000 2.191 67 E HA 0.496 4.847 4.350 0.001 0.000 0.278 67 E C -0.317 176.505 176.600 0.370 0.000 0.972 67 E CA -0.382 56.165 56.400 0.246 0.000 0.804 67 E CB 1.641 31.526 29.700 0.309 0.000 1.110 67 E HN 0.762 nan 8.360 nan 0.000 0.394 68 T N 0.702 115.448 114.554 0.321 0.000 2.916 68 T HA 0.645 4.996 4.350 0.001 0.000 0.292 68 T C -0.394 174.421 174.700 0.192 0.000 1.055 68 T CA -1.180 61.111 62.100 0.317 0.000 1.009 68 T CB 1.568 70.555 68.868 0.197 0.000 1.118 68 T HN 0.182 nan 8.240 nan 0.000 0.497 69 R N 1.439 122.037 120.500 0.164 0.000 2.538 69 R HA 0.505 4.846 4.340 0.001 0.000 0.292 69 R C -1.244 175.137 176.300 0.136 0.000 1.008 69 R CA -0.644 55.462 56.100 0.009 0.000 0.896 69 R CB 1.830 31.981 30.300 -0.248 0.000 1.187 69 R HN 0.773 nan 8.270 nan 0.000 0.440 70 I N 3.557 124.208 120.570 0.135 0.000 2.354 70 I HA 0.268 4.439 4.170 0.001 0.000 0.286 70 I C -0.101 176.153 176.117 0.228 0.000 1.007 70 I CA -0.861 60.568 61.300 0.215 0.000 1.167 70 I CB 1.004 39.125 38.000 0.202 0.000 1.320 70 I HN 0.358 nan 8.210 nan 0.000 0.458 71 F N 6.233 126.231 119.950 0.079 0.000 2.484 71 F HA 0.188 4.716 4.527 0.001 0.000 0.360 71 F C 0.419 176.204 175.800 -0.025 0.000 1.101 71 F CA -0.045 57.957 58.000 0.003 0.000 1.251 71 F CB 0.546 39.519 39.000 -0.044 0.000 1.132 71 F HN 0.398 nan 8.300 nan 0.000 0.570 72 D N 7.933 127.853 120.400 -0.801 0.000 2.427 72 D HA 0.276 4.916 4.640 0.001 0.000 0.226 72 D C -2.254 173.424 176.300 -1.038 0.000 1.076 72 D CA -2.295 51.343 54.000 -0.603 0.000 0.849 72 D CB 1.692 42.325 40.800 -0.278 0.000 1.052 72 D HN 0.271 nan 8.370 nan 0.000 0.515 73 P HA 0.114 nan 4.420 nan 0.000 0.254 73 P C 0.856 178.039 177.300 -0.195 0.000 1.494 73 P CA -0.141 62.736 63.100 -0.371 0.000 0.961 73 P CB 0.402 32.044 31.700 -0.097 0.000 1.493 74 S N 1.778 117.360 115.700 -0.196 0.000 2.380 74 S HA -0.169 4.302 4.470 0.001 0.000 0.229 74 S C 1.370 175.926 174.600 -0.073 0.000 1.043 74 S CA 2.122 60.262 58.200 -0.100 0.000 1.038 74 S CB -0.651 62.500 63.200 -0.081 0.000 0.872 74 S HN 0.469 nan 8.310 nan 0.000 0.456 75 D N 0.059 120.417 120.400 -0.071 0.000 2.424 75 D HA 0.120 4.761 4.640 0.001 0.000 0.220 75 D C 0.053 176.300 176.300 -0.087 0.000 1.150 75 D CA -0.386 53.595 54.000 -0.033 0.000 0.831 75 D CB -0.474 40.350 40.800 0.041 0.000 0.981 75 D HN 0.213 nan 8.370 nan 0.000 0.500 76 L N 2.862 124.040 121.223 -0.074 0.000 2.418 76 L HA 0.275 4.615 4.340 0.001 0.000 0.274 76 L C -2.162 174.618 176.870 -0.151 0.000 1.135 76 L CA -1.050 53.731 54.840 -0.098 0.000 0.870 76 L CB 0.349 42.439 42.059 0.051 0.000 1.154 76 L HN -0.093 nan 8.230 nan 0.000 0.462 77 P HA 0.172 nan 4.420 nan 0.000 0.276 77 P C -0.588 176.750 177.300 0.062 0.000 1.252 77 P CA -0.638 62.371 63.100 -0.151 0.000 0.802 77 P CB 0.840 32.392 31.700 -0.248 0.000 1.035 78 L N 1.880 123.123 121.223 0.034 0.000 2.461 78 L HA 0.178 4.519 4.340 0.001 0.000 0.272 78 L C -1.868 175.036 176.870 0.056 0.000 1.197 78 L CA -1.735 53.124 54.840 0.032 0.000 0.836 78 L CB -0.397 41.650 42.059 -0.021 0.000 1.105 78 L HN 0.245 nan 8.230 nan 0.000 0.477 79 P HA -0.054 nan 4.420 nan 0.000 0.264 79 P C -0.348 176.941 177.300 -0.017 0.000 1.183 79 P CA 0.392 63.421 63.100 -0.117 0.000 0.763 79 P CB 0.276 31.786 31.700 -0.316 0.000 0.807 80 D N 0.792 121.214 120.400 0.037 0.000 3.046 80 D HA -0.231 4.410 4.640 0.001 0.000 0.210 80 D C 1.045 177.357 176.300 0.021 0.000 1.124 80 D CA 1.053 55.067 54.000 0.024 0.000 0.986 80 D CB -1.064 39.736 40.800 0.000 0.000 1.118 80 D HN 0.577 nan 8.370 nan 0.000 0.416 81 Q N 0.079 119.894 119.800 0.025 0.000 2.123 81 Q HA -0.015 4.325 4.340 0.001 0.000 0.199 81 Q C 0.598 176.612 176.000 0.023 0.000 0.966 81 Q CA 1.032 56.843 55.803 0.014 0.000 0.845 81 Q CB 0.494 29.233 28.738 0.002 0.000 0.907 81 Q HN 0.192 nan 8.270 nan 0.000 0.439 82 V N 1.895 121.832 119.914 0.039 0.000 2.435 82 V HA 0.137 4.258 4.120 0.001 0.000 0.290 82 V C -0.412 175.712 176.094 0.051 0.000 1.030 82 V CA -0.844 61.489 62.300 0.054 0.000 0.881 82 V CB 1.440 33.318 31.823 0.091 0.000 0.983 82 V HN 0.225 nan 8.190 nan 0.000 0.445 83 Q N 3.370 123.195 119.800 0.040 0.000 2.320 83 Q HA 0.003 4.344 4.340 0.001 0.000 0.311 83 Q C 0.839 176.862 176.000 0.038 0.000 1.083 83 Q CA 1.372 57.195 55.803 0.033 0.000 1.001 83 Q CB 0.110 28.863 28.738 0.025 0.000 1.074 83 Q HN 0.948 nan 8.270 nan 0.000 0.379 84 S N 3.436 119.158 115.700 0.036 0.000 3.257 84 S HA -0.225 4.245 4.470 0.001 0.000 0.300 84 S C -0.262 174.370 174.600 0.053 0.000 1.275 84 S CA 0.841 59.064 58.200 0.039 0.000 1.023 84 S CB -1.318 61.900 63.200 0.030 0.000 1.180 84 S HN 0.955 nan 8.310 nan 0.000 0.660 85 D N -0.221 120.220 120.400 0.068 0.000 2.945 85 D HA -0.164 4.477 4.640 0.001 0.000 0.225 85 D C -0.264 176.075 176.300 0.065 0.000 1.158 85 D CA 1.421 55.472 54.000 0.085 0.000 0.805 85 D CB -1.169 39.709 40.800 0.129 0.000 1.098 85 D HN 0.721 nan 8.370 nan 0.000 0.426 86 D N 0.485 120.922 120.400 0.063 0.000 2.498 86 D HA 0.036 4.676 4.640 0.001 0.000 0.229 86 D C -0.436 175.909 176.300 0.075 0.000 1.188 86 D CA 0.363 54.392 54.000 0.048 0.000 1.028 86 D CB -0.170 40.647 40.800 0.029 0.000 1.087 86 D HN 0.297 nan 8.370 nan 0.000 0.510 87 H N 2.355 121.406 119.070 -0.032 0.000 2.806 87 H HA 0.262 4.819 4.556 0.001 0.000 0.367 87 H C -2.220 173.085 175.328 -0.038 0.000 1.136 87 H CA -1.815 54.213 56.048 -0.035 0.000 1.178 87 H CB 2.490 32.224 29.762 -0.047 0.000 1.718 87 H HN 0.012 nan 8.280 nan 0.000 0.540 88 P HA -0.092 nan 4.420 nan 0.000 0.219 88 P C 1.070 178.422 177.300 0.087 0.000 1.146 88 P CA 1.860 64.897 63.100 -0.105 0.000 0.808 88 P CB 0.126 31.715 31.700 -0.185 0.000 0.779 89 A N -0.640 122.389 122.820 0.347 0.000 1.930 89 A HA -0.128 4.193 4.320 0.001 0.000 0.217 89 A C 2.292 179.962 177.584 0.143 0.000 1.175 89 A CA 1.638 53.871 52.037 0.326 0.000 0.627 89 A CB -1.601 17.589 19.000 0.316 0.000 0.815 89 A HN 0.042 nan 8.150 nan 0.000 0.443 90 V N 0.091 120.016 119.914 0.018 0.000 2.307 90 V HA -0.256 3.865 4.120 0.001 0.000 0.245 90 V C 2.432 178.466 176.094 -0.100 0.000 1.045 90 V CA 2.306 64.491 62.300 -0.192 0.000 1.024 90 V CB -0.695 30.963 31.823 -0.276 0.000 0.651 90 V HN 0.525 nan 8.190 nan 0.000 0.449 91 K N -0.032 120.352 120.400 -0.027 0.000 2.026 91 K HA -0.252 4.069 4.320 0.001 0.000 0.208 91 K C 2.243 178.831 176.600 -0.020 0.000 1.048 91 K CA 1.851 58.127 56.287 -0.017 0.000 0.929 91 K CB -0.212 32.285 32.500 -0.004 0.000 0.713 91 K HN 0.405 nan 8.250 nan 0.000 0.439 92 E N 1.361 121.567 120.200 0.010 0.000 2.058 92 E HA -0.209 4.142 4.350 0.001 0.000 0.194 92 E C 1.826 178.379 176.600 -0.078 0.000 0.997 92 E CA 1.058 57.476 56.400 0.030 0.000 0.801 92 E CB -0.265 29.528 29.700 0.155 0.000 0.746 92 E HN 0.152 nan 8.360 nan 0.000 0.450 93 L N 0.731 121.791 121.223 -0.270 0.000 2.017 93 L HA -0.099 4.242 4.340 0.001 0.000 0.208 93 L C 2.243 178.955 176.870 -0.264 0.000 1.073 93 L CA 1.916 56.391 54.840 -0.608 0.000 0.745 93 L CB -0.476 41.019 42.059 -0.941 0.000 0.894 93 L HN 0.037 nan 8.230 nan 0.000 0.432 94 R N -0.526 119.886 120.500 -0.147 0.000 2.096 94 R HA -0.095 4.246 4.340 0.001 0.000 0.235 94 R C 2.270 178.572 176.300 0.004 0.000 1.127 94 R CA 1.275 57.347 56.100 -0.048 0.000 0.968 94 R CB -0.650 29.638 30.300 -0.020 0.000 0.861 94 R HN 0.556 nan 8.270 nan 0.000 0.440 95 A N 1.112 123.933 122.820 0.002 0.000 1.898 95 A HA -0.116 4.205 4.320 0.001 0.000 0.216 95 A C 2.154 179.795 177.584 0.095 0.000 1.181 95 A CA 1.081 53.147 52.037 0.048 0.000 0.620 95 A CB -0.498 18.518 19.000 0.028 0.000 0.819 95 A HN 0.176 nan 8.150 nan 0.000 0.442 96 L N -0.747 120.501 121.223 0.040 0.000 2.046 96 L HA -0.172 4.169 4.340 0.001 0.000 0.208 96 L C 2.926 179.946 176.870 0.250 0.000 1.077 96 L CA 1.531 56.426 54.840 0.092 0.000 0.747 96 L CB -0.393 41.662 42.059 -0.008 0.000 0.896 96 L HN 0.492 nan 8.230 nan 0.000 0.432 97 S N -0.457 115.329 115.700 0.143 0.000 2.368 97 S HA -0.253 4.218 4.470 0.001 0.000 0.225 97 S C 1.962 176.674 174.600 0.187 0.000 1.030 97 S CA 1.647 59.950 58.200 0.172 0.000 0.999 97 S CB -0.114 63.151 63.200 0.108 0.000 0.844 97 S HN 0.460 nan 8.310 nan 0.000 0.459 98 E N -0.856 119.442 120.200 0.163 0.000 2.077 98 E HA -0.218 4.133 4.350 0.001 0.000 0.193 98 E C 1.806 178.515 176.600 0.181 0.000 0.989 98 E CA 1.453 57.940 56.400 0.144 0.000 0.800 98 E CB -0.370 29.401 29.700 0.119 0.000 0.746 98 E HN 0.800 nan 8.360 nan 0.000 0.452 99 W N 2.235 123.557 121.300 0.038 0.000 2.358 99 W HA -0.116 4.545 4.660 0.001 0.000 0.303 99 W C 1.030 177.578 176.519 0.047 0.000 1.208 99 W CA 1.443 58.812 57.345 0.041 0.000 1.274 99 W CB -0.333 29.153 29.460 0.043 0.000 1.138 99 W HN -0.029 nan 8.180 nan 0.000 0.515 100 S N 0.880 116.686 115.700 0.178 0.000 2.566 100 S HA -0.029 4.441 4.470 0.001 0.000 0.280 100 S C 0.558 175.058 174.600 -0.166 0.000 1.343 100 S CA 0.425 58.569 58.200 -0.093 0.000 1.036 100 S CB 1.280 64.599 63.200 0.199 0.000 0.866 100 S HN 0.490 nan 8.310 nan 0.000 0.526 101 E N 1.102 121.177 120.200 -0.210 0.000 2.465 101 E HA 0.302 4.653 4.350 0.001 0.000 0.209 101 E C 0.738 177.314 176.600 -0.040 0.000 0.951 101 E CA 0.197 56.524 56.400 -0.121 0.000 0.997 101 E CB 0.781 30.384 29.700 -0.162 0.000 1.025 101 E HN 0.840 nan 8.360 nan 0.000 0.500 102 G N 0.268 109.055 108.800 -0.021 0.000 2.692 102 G HA2 0.523 4.483 3.960 0.001 0.000 0.291 102 G HA3 0.523 4.483 3.960 0.001 0.000 0.291 102 G C -1.512 173.421 174.900 0.054 0.000 1.423 102 G CA -0.581 44.529 45.100 0.017 0.000 0.843 102 G HN -0.096 nan 8.290 nan 0.000 0.486 103 Q N -1.008 118.801 119.800 0.015 0.000 2.456 103 Q HA 0.666 5.007 4.340 0.001 0.000 0.283 103 Q C -1.417 174.564 176.000 -0.032 0.000 1.084 103 Q CA -1.020 54.812 55.803 0.048 0.000 0.801 103 Q CB 3.381 32.171 28.738 0.087 0.000 1.434 103 Q HN 0.365 nan 8.270 nan 0.000 0.419 104 V N 1.125 121.102 119.914 0.105 0.000 2.483 104 V HA 0.459 4.580 4.120 0.001 0.000 0.297 104 V C -1.376 174.925 176.094 0.345 0.000 1.027 104 V CA -0.735 61.638 62.300 0.122 0.000 0.855 104 V CB 1.164 33.090 31.823 0.172 0.000 0.995 104 V HN 0.620 nan 8.190 nan 0.000 0.424 105 W N 3.456 124.824 121.300 0.112 0.000 2.532 105 W HA 0.636 5.296 4.660 0.001 0.000 0.321 105 W C -0.222 176.365 176.519 0.113 0.000 1.037 105 W CA -1.423 55.986 57.345 0.106 0.000 1.220 105 W CB 1.569 31.078 29.460 0.081 0.000 1.361 105 W HN 0.605 nan 8.180 nan 0.000 0.468 106 C N 3.703 123.211 119.300 0.347 0.000 2.346 106 C HA 0.754 5.215 4.460 0.001 0.000 0.326 106 C C -0.184 174.932 174.990 0.209 0.000 1.224 106 C CA -0.098 59.072 59.018 0.253 0.000 1.408 106 C CB 0.305 28.185 27.740 0.235 0.000 2.089 106 C HN 0.571 nan 8.230 nan 0.000 0.456 107 S N 6.329 122.129 115.700 0.167 0.000 2.513 107 S HA 0.814 5.285 4.470 0.001 0.000 0.299 107 S C -2.875 171.780 174.600 0.090 0.000 1.087 107 S CA -0.996 57.274 58.200 0.117 0.000 1.012 107 S CB 1.848 65.103 63.200 0.091 0.000 1.044 107 S HN 0.693 nan 8.310 nan 0.000 0.485 108 P HA 0.214 nan 4.420 nan 0.000 0.274 108 P C -1.112 176.200 177.300 0.021 0.000 1.231 108 P CA -0.221 62.907 63.100 0.046 0.000 0.790 108 P CB 0.299 32.022 31.700 0.038 0.000 0.951 109 E N 2.390 122.594 120.200 0.008 0.000 2.046 109 E HA 0.101 4.452 4.350 0.001 0.000 0.279 109 E C 0.626 177.208 176.600 -0.030 0.000 0.989 109 E CA -0.455 55.943 56.400 -0.003 0.000 0.798 109 E CB 0.383 30.082 29.700 -0.001 0.000 1.086 109 E HN 0.253 nan 8.360 nan 0.000 0.399 110 R N 2.986 123.442 120.500 -0.073 0.000 1.967 110 R HA 0.047 4.387 4.340 0.001 0.000 0.184 110 R C 0.747 176.960 176.300 -0.145 0.000 1.350 110 R CA 0.349 56.335 56.100 -0.190 0.000 1.232 110 R CB 0.070 30.167 30.300 -0.339 0.000 0.813 110 R HN 0.597 nan 8.270 nan 0.000 0.512 111 H N -0.382 118.694 119.070 0.009 0.000 2.770 111 H HA 0.217 4.774 4.556 0.001 0.000 0.315 111 H C 0.613 175.947 175.328 0.010 0.000 1.127 111 H CA 0.621 56.674 56.048 0.007 0.000 1.155 111 H CB 0.298 30.062 29.762 0.003 0.000 1.397 111 H HN 0.859 nan 8.280 nan 0.000 0.538 112 G N 0.878 109.729 108.800 0.084 0.000 2.179 112 G HA2 -0.234 3.727 3.960 0.001 0.000 0.260 112 G HA3 -0.234 3.727 3.960 0.001 0.000 0.260 112 G C 0.097 175.031 174.900 0.056 0.000 0.977 112 G CA -0.276 44.862 45.100 0.063 0.000 0.641 112 G HN 0.332 nan 8.290 nan 0.000 0.533 113 Q N 0.579 120.409 119.800 0.051 0.000 2.325 113 Q HA 0.546 4.886 4.340 0.001 0.000 0.270 113 Q C 1.164 177.164 176.000 -0.000 0.000 1.020 113 Q CA -0.699 55.125 55.803 0.035 0.000 0.785 113 Q CB 1.681 30.453 28.738 0.055 0.000 1.259 113 Q HN 0.931 nan 8.270 nan 0.000 0.452 114 I N -0.595 119.980 120.570 0.009 0.000 3.308 114 I HA -0.082 4.089 4.170 0.001 0.000 0.299 114 I C 0.660 176.760 176.117 -0.028 0.000 1.249 114 I CA -0.067 61.233 61.300 -0.000 0.000 1.397 114 I CB -0.037 37.970 38.000 0.011 0.000 1.320 114 I HN 0.546 nan 8.210 nan 0.000 0.587 115 T N 1.456 115.990 114.554 -0.033 0.000 2.849 115 T HA 0.247 4.598 4.350 0.001 0.000 0.284 115 T C 1.008 175.678 174.700 -0.050 0.000 1.004 115 T CA -0.192 61.879 62.100 -0.048 0.000 1.021 115 T CB 1.427 70.273 68.868 -0.037 0.000 1.013 115 T HN 0.704 nan 8.240 nan 0.000 0.527 116 S N 0.541 116.212 115.700 -0.048 0.000 2.382 116 S HA -0.102 4.369 4.470 0.001 0.000 0.228 116 S C 2.213 176.776 174.600 -0.061 0.000 1.027 116 S CA 0.984 59.152 58.200 -0.053 0.000 0.991 116 S CB -0.632 62.544 63.200 -0.040 0.000 0.823 116 S HN 0.589 nan 8.310 nan 0.000 0.469 117 V N 1.763 121.646 119.914 -0.052 0.000 2.332 117 V HA -0.220 3.900 4.120 0.001 0.000 0.248 117 V C 2.345 178.389 176.094 -0.083 0.000 1.055 117 V CA 2.081 64.347 62.300 -0.057 0.000 1.038 117 V CB -0.627 31.169 31.823 -0.045 0.000 0.651 117 V HN 0.417 nan 8.190 nan 0.000 0.450 118 M N 0.300 119.850 119.600 -0.084 0.000 2.086 118 M HA -0.153 4.328 4.480 0.001 0.000 0.261 118 M C 2.057 178.252 176.300 -0.175 0.000 1.067 118 M CA 2.002 57.229 55.300 -0.121 0.000 1.116 118 M CB -0.500 32.057 32.600 -0.071 0.000 1.348 118 M HN 0.132 nan 8.290 nan 0.000 0.407 119 K N 0.157 120.474 120.400 -0.139 0.000 2.097 119 K HA 0.083 4.404 4.320 0.001 0.000 0.205 119 K C 1.796 178.289 176.600 -0.178 0.000 1.050 119 K CA 1.618 57.807 56.287 -0.163 0.000 0.938 119 K CB -0.776 31.649 32.500 -0.125 0.000 0.718 119 K HN 0.406 nan 8.250 nan 0.000 0.442 120 A N 0.543 123.281 122.820 -0.137 0.000 1.908 120 A HA -0.237 4.084 4.320 0.001 0.000 0.218 120 A C 2.102 179.636 177.584 -0.083 0.000 1.181 120 A CA 1.816 53.779 52.037 -0.123 0.000 0.627 120 A CB -0.539 18.436 19.000 -0.042 0.000 0.818 120 A HN 0.510 nan 8.150 nan 0.000 0.445 121 Q N -0.617 119.126 119.800 -0.095 0.000 2.046 121 Q HA -0.080 4.261 4.340 0.001 0.000 0.200 121 Q C 2.055 177.923 176.000 -0.219 0.000 0.975 121 Q CA 1.551 57.282 55.803 -0.120 0.000 0.836 121 Q CB -0.303 28.326 28.738 -0.182 0.000 0.896 121 Q HN 0.752 nan 8.270 nan 0.000 0.428 122 I N 1.000 121.365 120.570 -0.342 0.000 2.226 122 I HA -0.269 3.902 4.170 0.001 0.000 0.245 122 I C 1.508 177.489 176.117 -0.226 0.000 1.100 122 I CA 0.985 62.048 61.300 -0.394 0.000 1.374 122 I CB -0.280 37.404 38.000 -0.526 0.000 1.057 122 I HN 0.132 nan 8.210 nan 0.000 0.413 123 D N -0.003 120.257 120.400 -0.233 0.000 2.149 123 D HA -0.194 4.446 4.640 0.001 0.000 0.198 123 D C 2.076 178.242 176.300 -0.224 0.000 0.990 123 D CA 1.274 55.126 54.000 -0.247 0.000 0.839 123 D CB -0.352 40.253 40.800 -0.325 0.000 0.948 123 D HN 0.389 nan 8.370 nan 0.000 0.460 124 H N -0.405 118.596 119.070 -0.115 0.000 2.546 124 H HA 0.105 4.661 4.556 0.001 0.000 0.277 124 H C 0.460 175.743 175.328 -0.074 0.000 1.004 124 H CA 0.218 56.212 56.048 -0.091 0.000 1.231 124 H CB 0.098 29.795 29.762 -0.107 0.000 1.382 124 H HN 0.155 nan 8.280 nan 0.000 0.580 125 L N 4.144 125.379 121.223 0.020 0.000 2.315 125 L HA 0.193 4.533 4.340 0.001 0.000 0.283 125 L C -1.984 174.921 176.870 0.057 0.000 1.089 125 L CA -1.710 53.151 54.840 0.035 0.000 0.833 125 L CB 0.869 42.953 42.059 0.041 0.000 1.170 125 L HN -0.053 nan 8.230 nan 0.000 0.442 126 P HA 0.216 nan 4.420 nan 0.000 0.287 126 P C 0.670 178.028 177.300 0.097 0.000 1.270 126 P CA -0.695 62.452 63.100 0.078 0.000 0.844 126 P CB 1.972 33.710 31.700 0.064 0.000 1.068 127 L N -0.075 121.217 121.223 0.115 0.000 2.046 127 L HA -0.021 4.320 4.340 0.001 0.000 0.208 127 L C 1.307 178.217 176.870 0.067 0.000 1.077 127 L CA 1.637 56.538 54.840 0.102 0.000 0.747 127 L CB -0.046 42.073 42.059 0.100 0.000 0.896 127 L HN 0.565 nan 8.230 nan 0.000 0.432 128 E N -0.479 119.757 120.200 0.060 0.000 2.321 128 E HA 0.388 4.738 4.350 0.001 0.000 0.281 128 E C -1.402 175.223 176.600 0.042 0.000 0.910 128 E CA -0.402 56.024 56.400 0.044 0.000 0.770 128 E CB 1.890 31.609 29.700 0.031 0.000 1.225 128 E HN -0.044 nan 8.360 nan 0.000 0.417 129 M N 3.693 123.316 119.600 0.039 0.000 2.238 129 M HA 0.501 4.982 4.480 0.001 0.000 0.278 129 M C -1.057 175.261 176.300 0.030 0.000 1.040 129 M CA 0.062 55.382 55.300 0.035 0.000 0.969 129 M CB 1.685 34.308 32.600 0.038 0.000 1.694 129 M HN 0.790 nan 8.290 nan 0.000 0.472 130 A N 3.368 126.203 122.820 0.025 0.000 2.466 130 A HA 0.022 4.343 4.320 0.001 0.000 0.295 130 A C 1.161 178.758 177.584 0.021 0.000 1.465 130 A CA 1.457 53.507 52.037 0.021 0.000 0.744 130 A CB -2.510 16.503 19.000 0.021 0.000 1.098 130 A HN 2.429 nan 8.150 nan 0.000 0.402 131 G N -2.066 106.746 108.800 0.020 0.000 2.166 131 G HA2 -0.267 3.694 3.960 0.001 0.000 0.260 131 G HA3 -0.267 3.694 3.960 0.001 0.000 0.260 131 G C 0.144 175.057 174.900 0.023 0.000 0.986 131 G CA 0.743 45.854 45.100 0.018 0.000 0.683 131 G HN 1.548 nan 8.290 nan 0.000 0.527 132 I N -0.204 120.383 120.570 0.028 0.000 2.404 132 I HA 0.470 4.641 4.170 0.001 0.000 0.293 132 I C 0.466 176.607 176.117 0.040 0.000 0.992 132 I CA -0.891 60.430 61.300 0.034 0.000 1.149 132 I CB 1.772 39.794 38.000 0.038 0.000 1.315 132 I HN -0.049 nan 8.210 nan 0.000 0.446 133 R N 6.740 127.266 120.500 0.043 0.000 2.396 133 R HA 0.264 4.604 4.340 0.001 0.000 0.292 133 R C -2.018 174.319 176.300 0.061 0.000 1.240 133 R CA -1.319 54.811 56.100 0.050 0.000 1.270 133 R CB 0.959 31.284 30.300 0.042 0.000 1.108 133 R HN 0.398 nan 8.270 nan 0.000 0.573 134 P HA -0.059 nan 4.420 nan 0.000 0.245 134 P C 0.676 178.038 177.300 0.104 0.000 1.212 134 P CA 0.914 64.064 63.100 0.083 0.000 0.774 134 P CB 0.552 32.300 31.700 0.081 0.000 0.999 135 T N -5.698 108.919 114.554 0.106 0.000 3.057 135 T HA 0.112 4.463 4.350 0.001 0.000 0.254 135 T C 0.878 175.635 174.700 0.095 0.000 0.965 135 T CA -0.109 62.067 62.100 0.126 0.000 0.978 135 T CB -0.563 68.407 68.868 0.171 0.000 1.169 135 T HN 0.006 nan 8.240 nan 0.000 0.489 136 Q N 1.383 121.229 119.800 0.076 0.000 2.286 136 Q HA 0.407 4.748 4.340 0.001 0.000 0.290 136 Q C 1.268 177.326 176.000 0.097 0.000 1.049 136 Q CA 1.009 56.847 55.803 0.059 0.000 0.923 136 Q CB 0.309 29.071 28.738 0.041 0.000 1.183 136 Q HN 0.754 nan 8.270 nan 0.000 0.383 137 G N 2.484 111.374 108.800 0.149 0.000 2.184 137 G HA2 -0.320 3.641 3.960 0.001 0.000 0.264 137 G HA3 -0.320 3.641 3.960 0.001 0.000 0.264 137 G C 0.109 175.164 174.900 0.258 0.000 0.975 137 G CA 0.176 45.455 45.100 0.299 0.000 0.642 137 G HN 0.533 nan 8.290 nan 0.000 0.536 138 R N 0.827 121.431 120.500 0.172 0.000 2.532 138 R HA 0.580 4.921 4.340 0.001 0.000 0.272 138 R C 1.025 177.404 176.300 0.131 0.000 1.032 138 R CA 0.205 56.375 56.100 0.115 0.000 1.089 138 R CB 0.637 30.980 30.300 0.071 0.000 1.098 138 R HN 0.342 nan 8.270 nan 0.000 0.526 139 T N -0.632 113.970 114.554 0.079 0.000 2.874 139 T HA 0.531 4.881 4.350 0.001 0.000 0.281 139 T C -0.421 174.246 174.700 -0.055 0.000 0.994 139 T CA -0.790 61.340 62.100 0.050 0.000 1.015 139 T CB 0.993 69.894 68.868 0.054 0.000 1.028 139 T HN 0.272 nan 8.240 nan 0.000 0.523 140 L N 0.523 121.675 121.223 -0.118 0.000 2.482 140 L HA 0.766 5.107 4.340 0.001 0.000 0.263 140 L C -1.122 175.635 176.870 -0.188 0.000 0.957 140 L CA -0.738 53.944 54.840 -0.262 0.000 0.836 140 L CB 1.739 43.506 42.059 -0.487 0.000 1.324 140 L HN 1.123 nan 8.230 nan 0.000 0.406 141 A N 4.064 126.787 122.820 -0.161 0.000 2.342 141 A HA 0.809 5.129 4.320 0.001 0.000 0.323 141 A C -0.965 176.584 177.584 -0.058 0.000 1.125 141 A CA -0.227 51.771 52.037 -0.065 0.000 0.785 141 A CB 1.548 20.558 19.000 0.016 0.000 1.221 141 A HN 1.303 nan 8.150 nan 0.000 0.463 142 V N 0.347 120.261 119.914 0.000 0.000 2.581 142 V HA 0.905 5.025 4.120 0.001 0.000 0.303 142 V C -0.352 175.818 176.094 0.126 0.000 1.041 142 V CA -0.744 61.601 62.300 0.075 0.000 0.907 142 V CB 1.108 32.980 31.823 0.083 0.000 0.994 142 V HN 0.892 nan 8.190 nan 0.000 0.442 143 M N 4.199 123.898 119.600 0.165 0.000 2.531 143 M HA 0.668 5.149 4.480 0.001 0.000 0.286 143 M C -0.976 175.419 176.300 0.158 0.000 1.232 143 M CA -0.520 54.877 55.300 0.161 0.000 0.877 143 M CB 2.736 35.434 32.600 0.164 0.000 1.726 143 M HN 0.973 nan 8.290 nan 0.000 0.463 144 Q N 0.731 120.609 119.800 0.129 0.000 2.511 144 Q HA 0.870 5.210 4.340 0.001 0.000 0.289 144 Q C -1.671 174.367 176.000 0.062 0.000 1.021 144 Q CA -1.076 54.784 55.803 0.096 0.000 0.785 144 Q CB 2.710 31.491 28.738 0.073 0.000 1.472 144 Q HN 0.670 nan 8.270 nan 0.000 0.411 145 V N -1.737 118.204 119.914 0.045 0.000 2.876 145 V HA 0.944 5.065 4.120 0.001 0.000 0.312 145 V C -0.861 175.224 176.094 -0.016 0.000 1.085 145 V CA -0.403 61.905 62.300 0.013 0.000 0.945 145 V CB 1.887 33.748 31.823 0.063 0.000 1.017 145 V HN 0.853 nan 8.190 nan 0.000 0.428 146 S N 1.548 117.211 115.700 -0.062 0.000 2.564 146 S HA 0.733 5.204 4.470 0.001 0.000 0.274 146 S C 0.728 175.307 174.600 -0.035 0.000 1.124 146 S CA -0.015 58.157 58.200 -0.047 0.000 0.869 146 S CB 1.899 65.058 63.200 -0.070 0.000 1.105 146 S HN 1.348 nan 8.310 nan 0.000 0.472 147 G N 0.665 109.481 108.800 0.027 0.000 2.603 147 G HA2 0.388 4.349 3.960 0.001 0.000 0.214 147 G HA3 0.388 4.349 3.960 0.001 0.000 0.214 147 G C 0.589 175.596 174.900 0.178 0.000 1.140 147 G CA 0.427 45.608 45.100 0.134 0.000 0.800 147 G HN 0.795 nan 8.290 nan 0.000 0.533 148 G N 0.251 109.091 108.800 0.067 0.000 2.736 148 G HA2 0.445 4.405 3.960 0.001 0.000 0.229 148 G HA3 0.445 4.405 3.960 0.001 0.000 0.229 148 G C 0.381 175.285 174.900 0.005 0.000 1.380 148 G CA 0.423 45.555 45.100 0.054 0.000 1.040 148 G HN 0.526 nan 8.290 nan 0.000 0.568 149 S N -1.048 114.653 115.700 0.002 0.000 2.584 149 S HA 0.177 4.648 4.470 0.001 0.000 0.270 149 S C 0.329 174.894 174.600 -0.059 0.000 1.346 149 S CA -0.350 57.842 58.200 -0.012 0.000 1.018 149 S CB 0.939 64.144 63.200 0.008 0.000 0.899 149 S HN 0.665 nan 8.310 nan 0.000 0.542 150 Q N 0.798 120.557 119.800 -0.069 0.000 2.263 150 Q HA 0.233 4.574 4.340 0.001 0.000 0.289 150 Q C -0.255 175.551 176.000 -0.325 0.000 1.061 150 Q CA 0.181 55.868 55.803 -0.192 0.000 0.927 150 Q CB 0.330 28.999 28.738 -0.114 0.000 1.154 150 Q HN 0.755 nan 8.270 nan 0.000 0.378 151 S N 2.940 118.338 115.700 -0.504 0.000 2.627 151 S HA 0.619 5.090 4.470 0.001 0.000 0.283 151 S C -0.906 173.267 174.600 -0.710 0.000 1.127 151 S CA -0.695 57.243 58.200 -0.437 0.000 0.863 151 S CB 0.787 63.900 63.200 -0.145 0.000 1.121 151 S HN 0.602 nan 8.310 nan 0.000 0.479 152 F N 1.509 121.489 119.950 0.050 0.000 2.772 152 F HA 0.393 4.921 4.527 0.001 0.000 0.316 152 F C 1.597 177.427 175.800 0.051 0.000 1.114 152 F CA -0.631 57.401 58.000 0.052 0.000 1.191 152 F CB 0.179 39.208 39.000 0.048 0.000 1.065 152 F HN 0.412 nan 8.300 nan 0.000 0.534 153 N N 1.341 120.131 118.700 0.150 0.000 2.120 153 N HA -0.158 4.582 4.740 0.001 0.000 0.188 153 N C 2.138 177.711 175.510 0.104 0.000 1.024 153 N CA 1.458 54.577 53.050 0.115 0.000 0.852 153 N CB -0.309 38.225 38.487 0.078 0.000 1.003 153 N HN 0.359 nan 8.380 nan 0.000 0.424 154 A N 1.202 124.076 122.820 0.090 0.000 1.855 154 A HA -0.086 4.235 4.320 0.001 0.000 0.215 154 A C 2.518 180.180 177.584 0.129 0.000 1.191 154 A CA 1.969 54.061 52.037 0.092 0.000 0.613 154 A CB -0.989 18.054 19.000 0.072 0.000 0.829 154 A HN 0.183 nan 8.150 nan 0.000 0.442 155 V N -0.993 119.015 119.914 0.156 0.000 2.392 155 V HA -0.268 3.852 4.120 0.001 0.000 0.249 155 V C 1.916 178.103 176.094 0.155 0.000 1.059 155 V CA 2.367 64.772 62.300 0.175 0.000 1.051 155 V CB -1.333 30.620 31.823 0.215 0.000 0.658 155 V HN 0.445 nan 8.190 nan 0.000 0.455 156 N N 0.932 119.724 118.700 0.154 0.000 2.120 156 N HA -0.118 4.622 4.740 0.001 0.000 0.188 156 N C 1.942 177.516 175.510 0.107 0.000 1.024 156 N CA 2.221 55.341 53.050 0.116 0.000 0.852 156 N CB -0.978 37.576 38.487 0.112 0.000 1.003 156 N HN 0.602 nan 8.380 nan 0.000 0.424 157 T N 1.942 116.562 114.554 0.109 0.000 2.708 157 T HA 0.004 4.354 4.350 0.001 0.000 0.266 157 T C 2.105 176.889 174.700 0.140 0.000 1.037 157 T CA 0.655 62.816 62.100 0.100 0.000 1.146 157 T CB -0.283 68.632 68.868 0.078 0.000 0.865 157 T HN 0.133 nan 8.240 nan 0.000 0.435 158 L N 0.531 121.863 121.223 0.182 0.000 2.042 158 L HA -0.118 4.222 4.340 0.001 0.000 0.210 158 L C 2.855 179.876 176.870 0.251 0.000 1.076 158 L CA 1.464 56.484 54.840 0.300 0.000 0.749 158 L CB -0.528 41.732 42.059 0.334 0.000 0.893 158 L HN 0.183 nan 8.230 nan 0.000 0.432 159 R N 0.654 121.237 120.500 0.139 0.000 2.081 159 R HA -0.163 4.178 4.340 0.001 0.000 0.235 159 R C 2.318 178.668 176.300 0.083 0.000 1.131 159 R CA 1.390 57.530 56.100 0.066 0.000 0.960 159 R CB -0.199 30.126 30.300 0.043 0.000 0.856 159 R HN 0.309 nan 8.270 nan 0.000 0.436 160 L N 0.547 121.836 121.223 0.110 0.000 2.141 160 L HA -0.156 4.185 4.340 0.001 0.000 0.209 160 L C 2.374 179.355 176.870 0.186 0.000 1.094 160 L CA 0.889 55.803 54.840 0.124 0.000 0.763 160 L CB -0.306 41.818 42.059 0.108 0.000 0.908 160 L HN 0.280 nan 8.230 nan 0.000 0.437 161 L N -0.522 120.830 121.223 0.216 0.000 2.056 161 L HA -0.091 4.249 4.340 0.001 0.000 0.207 161 L C 2.698 179.795 176.870 0.378 0.000 1.078 161 L CA 1.309 56.318 54.840 0.281 0.000 0.749 161 L CB -1.063 41.163 42.059 0.278 0.000 0.901 161 L HN 0.285 nan 8.230 nan 0.000 0.433 162 G N -0.455 108.535 108.800 0.317 0.000 2.442 162 G HA2 -0.286 3.674 3.960 0.001 0.000 0.219 162 G HA3 -0.286 3.674 3.960 0.001 0.000 0.219 162 G C 1.770 176.705 174.900 0.058 0.000 1.141 162 G CA 0.508 45.654 45.100 0.078 0.000 0.763 162 G HN 0.205 nan 8.290 nan 0.000 0.554 163 R N -0.653 119.889 120.500 0.069 0.000 2.075 163 R HA -0.098 4.242 4.340 0.001 0.000 0.232 163 R C 2.222 178.559 176.300 0.062 0.000 1.126 163 R CA 1.292 57.400 56.100 0.012 0.000 0.963 163 R CB -0.540 29.773 30.300 0.021 0.000 0.858 163 R HN 0.543 nan 8.270 nan 0.000 0.435 164 W N 0.805 122.106 121.300 0.000 0.000 2.342 164 W HA -0.178 4.483 4.660 0.001 0.000 0.297 164 W C 1.089 177.615 176.519 0.012 0.000 1.213 164 W CA 0.911 58.260 57.345 0.008 0.000 1.251 164 W CB -0.014 29.463 29.460 0.029 0.000 1.136 164 W HN 0.092 nan 8.180 nan 0.000 0.526 165 M N 1.417 121.206 119.600 0.313 0.000 2.659 165 M HA 0.025 4.506 4.480 0.001 0.000 0.243 165 M C 0.374 176.712 176.300 0.064 0.000 1.111 165 M CA 0.620 56.056 55.300 0.226 0.000 1.070 165 M CB -1.211 31.572 32.600 0.305 0.000 1.525 165 M HN -0.073 nan 8.290 nan 0.000 0.517 166 R N -0.345 120.133 120.500 -0.037 0.000 3.531 166 R HA -0.146 4.194 4.340 0.001 0.000 0.280 166 R C -0.512 175.662 176.300 -0.209 0.000 1.130 166 R CA 0.561 56.566 56.100 -0.159 0.000 0.757 166 R CB -2.930 27.290 30.300 -0.134 0.000 1.218 166 R HN 0.443 nan 8.270 nan 0.000 0.454 167 M N -0.229 119.266 119.600 -0.174 0.000 2.409 167 M HA 0.383 4.864 4.480 0.001 0.000 0.329 167 M C 0.310 176.434 176.300 -0.294 0.000 1.180 167 M CA -0.353 54.856 55.300 -0.152 0.000 1.053 167 M CB 0.707 33.239 32.600 -0.114 0.000 1.586 167 M HN -0.088 nan 8.290 nan 0.000 0.461 168 F N 1.007 120.897 119.950 -0.100 0.000 2.405 168 F HA 0.204 4.732 4.527 0.001 0.000 0.358 168 F C 0.426 176.113 175.800 -0.187 0.000 1.151 168 F CA -0.273 57.645 58.000 -0.137 0.000 1.161 168 F CB 0.191 39.115 39.000 -0.128 0.000 1.245 168 F HN 0.404 nan 8.300 nan 0.000 0.545 169 T N 5.617 120.115 114.554 -0.094 0.000 2.723 169 T HA 0.341 4.692 4.350 0.001 0.000 0.297 169 T C 0.547 175.158 174.700 -0.149 0.000 0.925 169 T CA -0.568 61.452 62.100 -0.134 0.000 1.030 169 T CB -0.041 68.744 68.868 -0.139 0.000 0.905 169 T HN 0.459 nan 8.240 nan 0.000 0.502 170 I N 2.705 123.175 120.570 -0.166 0.000 2.872 170 I HA 0.179 4.349 4.170 0.001 0.000 0.291 170 I C -1.364 174.684 176.117 -0.114 0.000 1.216 170 I CA -1.568 59.606 61.300 -0.209 0.000 1.424 170 I CB 0.397 38.334 38.000 -0.106 0.000 1.351 170 I HN 0.313 nan 8.210 nan 0.000 0.592 171 P HA -0.097 nan 4.420 nan 0.000 0.217 171 P C 0.263 177.556 177.300 -0.011 0.000 1.151 171 P CA 1.063 64.134 63.100 -0.048 0.000 0.828 171 P CB -0.056 31.623 31.700 -0.035 0.000 0.788 172 N N 0.193 118.904 118.700 0.019 0.000 2.508 172 N HA 0.121 4.862 4.740 0.001 0.000 0.264 172 N C 0.108 175.648 175.510 0.049 0.000 1.216 172 N CA -0.128 52.945 53.050 0.039 0.000 0.943 172 N CB 0.320 38.841 38.487 0.057 0.000 1.113 172 N HN 0.109 nan 8.380 nan 0.000 0.447 173 Q N -0.228 119.615 119.800 0.073 0.000 2.630 173 Q HA 0.400 4.740 4.340 0.001 0.000 0.295 173 Q C -1.764 174.322 176.000 0.143 0.000 0.944 173 Q CA -1.109 54.756 55.803 0.103 0.000 0.766 173 Q CB 1.449 30.255 28.738 0.113 0.000 1.471 173 Q HN 0.371 nan 8.270 nan 0.000 0.416 174 S N 0.291 116.087 115.700 0.160 0.000 2.500 174 S HA 0.632 5.103 4.470 0.001 0.000 0.301 174 S C -1.434 173.278 174.600 0.187 0.000 1.092 174 S CA -0.355 57.952 58.200 0.177 0.000 1.030 174 S CB 1.725 65.014 63.200 0.148 0.000 1.031 174 S HN 0.593 nan 8.310 nan 0.000 0.483 175 S N 5.374 121.192 115.700 0.197 0.000 2.652 175 S HA 0.453 4.924 4.470 0.001 0.000 0.252 175 S C -0.845 173.779 174.600 0.040 0.000 1.219 175 S CA -0.687 57.560 58.200 0.079 0.000 1.151 175 S CB -0.162 63.003 63.200 -0.058 0.000 1.080 175 S HN 0.720 nan 8.310 nan 0.000 0.481 176 I N 4.281 124.810 120.570 -0.068 0.000 2.337 176 I HA 0.435 4.606 4.170 0.001 0.000 0.291 176 I C 0.771 176.643 176.117 -0.409 0.000 1.046 176 I CA -0.368 60.698 61.300 -0.390 0.000 1.324 176 I CB 1.050 38.886 38.000 -0.273 0.000 1.409 176 I HN 0.642 nan 8.210 nan 0.000 0.494 177 A N 5.594 128.083 122.820 -0.552 0.000 2.302 177 A HA 0.428 4.748 4.320 0.001 0.000 0.285 177 A C 0.602 177.959 177.584 -0.378 0.000 1.105 177 A CA -0.609 51.248 52.037 -0.300 0.000 0.816 177 A CB 0.276 19.217 19.000 -0.099 0.000 1.067 177 A HN 0.820 nan 8.150 nan 0.000 0.489 178 K N 0.077 120.326 120.400 -0.252 0.000 3.356 178 K HA -0.263 4.057 4.320 0.001 0.000 0.270 178 K C 1.136 177.305 176.600 -0.718 0.000 0.901 178 K CA 0.359 56.395 56.287 -0.419 0.000 0.688 178 K CB -1.667 30.556 32.500 -0.462 0.000 1.460 178 K HN 0.942 nan 8.250 nan 0.000 0.458 179 A N 0.804 123.344 122.820 -0.466 0.000 2.024 179 A HA -0.190 4.131 4.320 0.001 0.000 0.220 179 A C 1.667 178.868 177.584 -0.638 0.000 1.164 179 A CA 1.703 53.460 52.037 -0.466 0.000 0.643 179 A CB -0.750 18.038 19.000 -0.353 0.000 0.806 179 A HN 0.639 nan 8.150 nan 0.000 0.451 180 F N -0.408 119.129 119.950 -0.689 0.000 2.202 180 F HA -0.168 4.359 4.527 0.001 0.000 0.301 180 F C 2.009 177.740 175.800 -0.116 0.000 1.082 180 F CA 1.427 59.119 58.000 -0.514 0.000 1.313 180 F CB -0.819 38.038 39.000 -0.238 0.000 1.024 180 F HN 0.239 nan 8.300 nan 0.000 0.495 181 Q N 0.231 119.602 119.800 -0.716 0.000 2.378 181 Q HA -0.073 4.268 4.340 0.001 0.000 0.205 181 Q C 1.493 177.376 176.000 -0.196 0.000 0.954 181 Q CA 0.906 56.470 55.803 -0.398 0.000 0.901 181 Q CB -0.093 28.320 28.738 -0.541 0.000 0.981 181 Q HN 0.483 nan 8.270 nan 0.000 0.483 182 E N -0.494 119.585 120.200 -0.201 0.000 2.474 182 E HA 0.074 4.425 4.350 0.001 0.000 0.194 182 E C -0.445 175.952 176.600 -0.338 0.000 1.041 182 E CA 0.349 56.599 56.400 -0.249 0.000 0.874 182 E CB 0.428 29.907 29.700 -0.369 0.000 0.914 182 E HN 0.144 nan 8.360 nan 0.000 0.498 183 F N 1.678 121.654 119.950 0.044 0.000 2.532 183 F HA 0.196 4.723 4.527 0.001 0.000 0.321 183 F C 0.589 176.466 175.800 0.129 0.000 1.089 183 F CA -1.554 56.531 58.000 0.141 0.000 0.926 183 F CB 1.271 40.467 39.000 0.326 0.000 1.168 183 F HN -0.230 nan 8.300 nan 0.000 0.459 184 D N 1.222 121.764 120.400 0.236 0.000 2.478 184 D HA 0.401 5.041 4.640 0.001 0.000 0.269 184 D C 1.087 177.483 176.300 0.159 0.000 1.232 184 D CA -0.385 53.707 54.000 0.153 0.000 1.059 184 D CB 0.363 41.208 40.800 0.076 0.000 1.104 184 D HN 0.516 nan 8.370 nan 0.000 0.566 185 A N -0.244 122.637 122.820 0.102 0.000 1.978 185 A HA 0.009 4.330 4.320 0.001 0.000 0.220 185 A C 2.080 179.694 177.584 0.051 0.000 1.170 185 A CA 2.210 54.291 52.037 0.072 0.000 0.636 185 A CB -1.307 17.723 19.000 0.049 0.000 0.810 185 A HN 0.706 nan 8.150 nan 0.000 0.448 186 A N -1.966 120.887 122.820 0.055 0.000 2.238 186 A HA 0.407 4.728 4.320 0.001 0.000 0.208 186 A C 1.765 179.381 177.584 0.053 0.000 1.177 186 A CA 1.192 53.253 52.037 0.040 0.000 0.804 186 A CB -0.930 18.090 19.000 0.033 0.000 0.823 186 A HN 1.916 nan 8.150 nan 0.000 0.482 187 G N -1.088 107.769 108.800 0.096 0.000 2.141 187 G HA2 -0.203 3.757 3.960 0.001 0.000 0.242 187 G HA3 -0.203 3.757 3.960 0.001 0.000 0.242 187 G C 0.077 175.152 174.900 0.291 0.000 0.982 187 G CA 0.028 45.207 45.100 0.132 0.000 0.662 187 G HN 0.417 nan 8.290 nan 0.000 0.527 188 R N -0.200 120.438 120.500 0.230 0.000 2.368 188 R HA 0.580 4.921 4.340 0.001 0.000 0.302 188 R C 0.555 176.899 176.300 0.074 0.000 1.002 188 R CA -1.060 55.139 56.100 0.166 0.000 0.929 188 R CB 1.001 31.331 30.300 0.050 0.000 1.073 188 R HN 0.400 nan 8.270 nan 0.000 0.464 189 M N 2.499 122.048 119.600 -0.086 0.000 2.200 189 M HA 0.129 4.610 4.480 0.001 0.000 0.355 189 M C -0.108 176.009 176.300 -0.306 0.000 1.283 189 M CA 0.281 55.317 55.300 -0.439 0.000 1.124 189 M CB 0.596 32.975 32.600 -0.367 0.000 1.625 189 M HN 0.223 nan 8.290 nan 0.000 0.463 190 K N 5.310 125.540 120.400 -0.283 0.000 2.295 190 K HA 0.308 4.629 4.320 0.001 0.000 0.270 190 K C -2.418 174.061 176.600 -0.202 0.000 1.011 190 K CA -1.470 54.698 56.287 -0.198 0.000 0.953 190 K CB -0.083 32.337 32.500 -0.133 0.000 0.956 190 K HN 0.386 nan 8.250 nan 0.000 0.477 191 P HA -0.030 nan 4.420 nan 0.000 0.267 191 P C -0.878 176.389 177.300 -0.055 0.000 1.205 191 P CA 0.150 63.153 63.100 -0.162 0.000 0.765 191 P CB 0.793 32.414 31.700 -0.130 0.000 0.828 192 S N 2.289 118.000 115.700 0.019 0.000 2.643 192 S HA 0.436 4.907 4.470 0.001 0.000 0.266 192 S C -2.616 172.001 174.600 0.029 0.000 1.130 192 S CA -1.141 57.074 58.200 0.026 0.000 0.817 192 S CB 0.982 64.232 63.200 0.082 0.000 1.107 192 S HN 0.027 nan 8.310 nan 0.000 0.471 193 P HA 0.027 nan 4.420 nan 0.000 0.220 193 P C 0.822 178.041 177.300 -0.134 0.000 1.148 193 P CA 1.186 64.199 63.100 -0.146 0.000 0.803 193 P CB -0.248 31.287 31.700 -0.276 0.000 0.782 194 Y N -2.599 117.716 120.300 0.025 0.000 2.181 194 Y HA -0.218 4.333 4.550 0.001 0.000 0.288 194 Y C 2.575 178.500 175.900 0.041 0.000 1.146 194 Y CA 1.166 59.281 58.100 0.024 0.000 1.164 194 Y CB -1.041 37.416 38.460 -0.005 0.000 0.982 194 Y HN -0.048 nan 8.280 nan 0.000 0.515 195 Y N 1.190 121.548 120.300 0.097 0.000 2.163 195 Y HA -0.229 4.322 4.550 0.001 0.000 0.288 195 Y C 1.936 177.866 175.900 0.051 0.000 1.136 195 Y CA 1.621 59.747 58.100 0.043 0.000 1.147 195 Y CB -0.354 38.097 38.460 -0.014 0.000 0.987 195 Y HN 0.067 nan 8.280 nan 0.000 0.509 196 D N -0.054 120.434 120.400 0.147 0.000 2.149 196 D HA -0.197 4.443 4.640 0.001 0.000 0.198 196 D C 2.150 178.452 176.300 0.003 0.000 0.990 196 D CA 1.323 55.366 54.000 0.072 0.000 0.839 196 D CB -0.306 40.533 40.800 0.065 0.000 0.948 196 D HN 0.186 nan 8.370 nan 0.000 0.460 197 R N 0.900 121.407 120.500 0.011 0.000 2.081 197 R HA -0.032 4.309 4.340 0.001 0.000 0.235 197 R C 2.240 178.550 176.300 0.016 0.000 1.131 197 R CA 0.935 57.052 56.100 0.027 0.000 0.960 197 R CB -0.806 29.532 30.300 0.063 0.000 0.856 197 R HN 0.210 nan 8.270 nan 0.000 0.436 198 I N 0.314 120.861 120.570 -0.038 0.000 2.226 198 I HA -0.262 3.908 4.170 0.001 0.000 0.245 198 I C 2.335 178.417 176.117 -0.059 0.000 1.100 198 I CA 1.390 62.652 61.300 -0.064 0.000 1.374 198 I CB -0.507 37.408 38.000 -0.142 0.000 1.057 198 I HN 0.292 nan 8.210 nan 0.000 0.413 199 A N 0.661 123.398 122.820 -0.139 0.000 1.883 199 A HA -0.271 4.050 4.320 0.001 0.000 0.217 199 A C 1.957 179.649 177.584 0.178 0.000 1.186 199 A CA 2.306 54.378 52.037 0.058 0.000 0.624 199 A CB -0.693 18.341 19.000 0.058 0.000 0.822 199 A HN 0.341 nan 8.150 nan 0.000 0.444 200 D N -0.392 120.060 120.400 0.087 0.000 2.104 200 D HA -0.113 4.527 4.640 0.001 0.000 0.194 200 D C 2.052 178.393 176.300 0.069 0.000 0.994 200 D CA 1.496 55.535 54.000 0.064 0.000 0.830 200 D CB -0.480 40.345 40.800 0.042 0.000 0.959 200 D HN 0.200 nan 8.370 nan 0.000 0.452 201 V N 0.832 120.793 119.914 0.079 0.000 2.343 201 V HA -0.237 3.883 4.120 0.001 0.000 0.247 201 V C 2.354 178.517 176.094 0.114 0.000 1.051 201 V CA 1.226 63.579 62.300 0.089 0.000 1.036 201 V CB -0.315 31.558 31.823 0.084 0.000 0.654 201 V HN 0.226 nan 8.190 nan 0.000 0.451 202 M N -0.489 119.208 119.600 0.162 0.000 2.200 202 M HA -0.114 4.367 4.480 0.001 0.000 0.265 202 M C 2.162 178.585 176.300 0.205 0.000 1.066 202 M CA 1.473 56.915 55.300 0.238 0.000 1.127 202 M CB -1.193 31.601 32.600 0.323 0.000 1.379 202 M HN 0.535 nan 8.290 nan 0.000 0.420 203 E N 0.674 120.919 120.200 0.075 0.000 2.051 203 E HA -0.251 4.099 4.350 0.001 0.000 0.192 203 E C 1.950 178.457 176.600 -0.156 0.000 0.991 203 E CA 1.581 57.781 56.400 -0.333 0.000 0.799 203 E CB 0.009 29.492 29.700 -0.362 0.000 0.748 203 E HN 0.601 nan 8.360 nan 0.000 0.449 204 E N 0.010 120.199 120.200 -0.018 0.000 2.072 204 E HA -0.196 4.154 4.350 0.001 0.000 0.191 204 E C 2.251 178.945 176.600 0.157 0.000 0.985 204 E CA 0.836 57.275 56.400 0.066 0.000 0.801 204 E CB -0.081 29.708 29.700 0.148 0.000 0.750 204 E HN 0.269 nan 8.360 nan 0.000 0.452 205 L N 0.489 121.794 121.223 0.137 0.000 2.046 205 L HA -0.152 4.188 4.340 0.001 0.000 0.208 205 L C 2.258 179.191 176.870 0.106 0.000 1.077 205 L CA 1.367 56.293 54.840 0.144 0.000 0.747 205 L CB -0.464 41.663 42.059 0.114 0.000 0.896 205 L HN 0.053 nan 8.230 nan 0.000 0.432 206 V N -0.145 119.805 119.914 0.059 0.000 2.287 206 V HA -0.310 3.811 4.120 0.001 0.000 0.248 206 V C 2.721 178.793 176.094 -0.037 0.000 1.053 206 V CA 2.153 64.466 62.300 0.020 0.000 1.027 206 V CB -0.685 31.148 31.823 0.016 0.000 0.646 206 V HN 0.453 nan 8.190 nan 0.000 0.447 207 R N -0.893 119.545 120.500 -0.104 0.000 2.070 207 R HA -0.140 4.201 4.340 0.001 0.000 0.233 207 R C 2.267 178.441 176.300 -0.209 0.000 1.137 207 R CA 2.022 57.996 56.100 -0.209 0.000 0.945 207 R CB -0.492 29.607 30.300 -0.336 0.000 0.845 207 R HN 0.456 nan 8.270 nan 0.000 0.430 208 F N 0.262 120.180 119.950 -0.053 0.000 2.186 208 F HA -0.159 4.369 4.527 0.001 0.000 0.299 208 F C 2.571 178.335 175.800 -0.060 0.000 1.090 208 F CA 1.280 59.246 58.000 -0.056 0.000 1.307 208 F CB -0.279 38.696 39.000 -0.042 0.000 1.019 208 F HN 0.025 nan 8.300 nan 0.000 0.489 209 T N -0.215 114.417 114.554 0.130 0.000 2.746 209 T HA -0.211 4.140 4.350 0.001 0.000 0.267 209 T C 2.244 176.942 174.700 -0.004 0.000 1.039 209 T CA 1.296 63.425 62.100 0.049 0.000 1.142 209 T CB -0.606 68.280 68.868 0.029 0.000 0.866 209 T HN 0.308 nan 8.240 nan 0.000 0.444 210 A N 0.958 123.763 122.820 -0.025 0.000 1.930 210 A HA 0.080 4.401 4.320 0.001 0.000 0.217 210 A C 2.311 179.864 177.584 -0.052 0.000 1.175 210 A CA 1.012 53.017 52.037 -0.053 0.000 0.627 210 A CB -0.752 18.209 19.000 -0.065 0.000 0.815 210 A HN 0.458 nan 8.150 nan 0.000 0.443 211 L N -0.784 120.416 121.223 -0.038 0.000 2.056 211 L HA -0.127 4.213 4.340 0.001 0.000 0.207 211 L C 2.473 179.375 176.870 0.054 0.000 1.078 211 L CA 1.035 55.871 54.840 -0.007 0.000 0.749 211 L CB -0.331 41.706 42.059 -0.037 0.000 0.901 211 L HN 0.261 nan 8.230 nan 0.000 0.433 212 V N 0.203 120.132 119.914 0.025 0.000 2.535 212 V HA -0.191 3.930 4.120 0.001 0.000 0.246 212 V C 2.590 178.663 176.094 -0.034 0.000 1.045 212 V CA 1.555 63.849 62.300 -0.010 0.000 1.058 212 V CB -0.652 31.105 31.823 -0.110 0.000 0.689 212 V HN 0.547 nan 8.190 nan 0.000 0.461 213 R N 1.668 122.128 120.500 -0.066 0.000 2.119 213 R HA -0.185 4.155 4.340 0.001 0.000 0.246 213 R C -0.531 175.666 176.300 -0.171 0.000 1.146 213 R CA 2.085 58.126 56.100 -0.099 0.000 0.962 213 R CB -2.346 27.895 30.300 -0.098 0.000 0.863 213 R HN 0.438 nan 8.270 nan 0.000 0.442 214 P HA -0.048 nan 4.420 nan 0.000 0.237 214 P C -0.196 176.755 177.300 -0.581 0.000 1.178 214 P CA 1.013 63.827 63.100 -0.478 0.000 0.766 214 P CB 0.078 31.392 31.700 -0.644 0.000 0.876 215 H N -2.417 116.626 119.070 -0.045 0.000 2.767 215 H HA 0.279 4.836 4.556 0.001 0.000 0.260 215 H C 1.598 176.910 175.328 -0.027 0.000 1.172 215 H CA -0.260 55.764 56.048 -0.039 0.000 1.048 215 H CB 0.300 30.028 29.762 -0.058 0.000 1.697 215 H HN 0.090 nan 8.280 nan 0.000 0.606 216 R N 1.405 121.926 120.500 0.035 0.000 2.096 216 R HA -0.135 4.206 4.340 0.001 0.000 0.240 216 R C 1.651 177.991 176.300 0.067 0.000 1.139 216 R CA 1.448 57.579 56.100 0.053 0.000 0.952 216 R CB 0.309 30.626 30.300 0.028 0.000 0.854 216 R HN 0.167 nan 8.270 nan 0.000 0.436 217 E N 0.039 120.267 120.200 0.047 0.000 2.051 217 E HA -0.184 4.167 4.350 0.001 0.000 0.192 217 E C 1.913 178.547 176.600 0.058 0.000 0.991 217 E CA 1.366 57.794 56.400 0.046 0.000 0.799 217 E CB -0.259 29.459 29.700 0.030 0.000 0.748 217 E HN 0.475 nan 8.360 nan 0.000 0.449 218 A N 1.233 124.095 122.820 0.070 0.000 1.902 218 A HA -0.138 4.183 4.320 0.001 0.000 0.217 218 A C 2.369 179.994 177.584 0.068 0.000 1.181 218 A CA 1.092 53.169 52.037 0.066 0.000 0.623 218 A CB -0.754 18.291 19.000 0.075 0.000 0.818 218 A HN 0.180 nan 8.150 nan 0.000 0.443 219 L N -0.074 121.201 121.223 0.087 0.000 2.191 219 L HA -0.112 4.229 4.340 0.001 0.000 0.212 219 L C 2.304 179.255 176.870 0.135 0.000 1.103 219 L CA 1.601 56.511 54.840 0.117 0.000 0.769 219 L CB -0.400 41.743 42.059 0.140 0.000 0.908 219 L HN 0.654 nan 8.230 nan 0.000 0.438 220 T N -5.514 109.102 114.554 0.104 0.000 3.134 220 T HA 0.051 4.401 4.350 0.001 0.000 0.260 220 T C 0.287 175.015 174.700 0.048 0.000 1.027 220 T CA -0.442 61.704 62.100 0.077 0.000 0.913 220 T CB -0.138 68.773 68.868 0.072 0.000 1.046 220 T HN -0.025 nan 8.240 nan 0.000 0.553 221 D N 2.050 122.480 120.400 0.049 0.000 2.456 221 D HA 0.232 4.872 4.640 0.001 0.000 0.219 221 D C -0.172 176.153 176.300 0.042 0.000 1.126 221 D CA -0.497 53.525 54.000 0.036 0.000 0.890 221 D CB 0.440 41.263 40.800 0.037 0.000 1.025 221 D HN 0.315 nan 8.370 nan 0.000 0.511 222 R N 2.945 123.463 120.500 0.030 0.000 2.407 222 R HA 0.157 4.498 4.340 0.001 0.000 0.303 222 R C 0.633 176.962 176.300 0.048 0.000 0.981 222 R CA -0.787 55.341 56.100 0.046 0.000 0.905 222 R CB 1.108 31.422 30.300 0.023 0.000 1.099 222 R HN 0.452 nan 8.270 nan 0.000 0.459 223 Y N 2.883 123.173 120.300 -0.016 0.000 2.069 223 Y HA -0.361 4.189 4.550 0.001 0.000 0.278 223 Y C 2.269 178.152 175.900 -0.029 0.000 1.175 223 Y CA 2.519 60.607 58.100 -0.020 0.000 1.134 223 Y CB -0.237 38.212 38.460 -0.018 0.000 0.965 223 Y HN 0.716 nan 8.280 nan 0.000 0.498 224 S N -0.522 115.057 115.700 -0.203 0.000 2.382 224 S HA -0.220 4.250 4.470 0.001 0.000 0.228 224 S C 1.741 176.194 174.600 -0.245 0.000 1.027 224 S CA 1.482 59.511 58.200 -0.284 0.000 0.991 224 S CB -0.621 62.541 63.200 -0.063 0.000 0.823 224 S HN 0.734 nan 8.310 nan 0.000 0.469 225 E N 1.147 121.254 120.200 -0.155 0.000 2.107 225 E HA 0.003 4.354 4.350 0.001 0.000 0.191 225 E C 2.520 179.035 176.600 -0.142 0.000 0.982 225 E CA 0.648 56.978 56.400 -0.118 0.000 0.809 225 E CB -0.112 29.547 29.700 -0.067 0.000 0.756 225 E HN 0.527 nan 8.360 nan 0.000 0.459 226 R N 1.032 121.434 120.500 -0.165 0.000 2.081 226 R HA -0.106 4.234 4.340 0.001 0.000 0.235 226 R C 2.353 178.507 176.300 -0.243 0.000 1.131 226 R CA 1.078 57.079 56.100 -0.165 0.000 0.960 226 R CB -0.177 30.049 30.300 -0.123 0.000 0.856 226 R HN 0.008 nan 8.270 nan 0.000 0.436 227 K N 0.598 120.773 120.400 -0.375 0.000 2.057 227 K HA -0.103 4.218 4.320 0.001 0.000 0.207 227 K C 2.081 178.531 176.600 -0.251 0.000 1.049 227 K CA 1.294 57.350 56.287 -0.384 0.000 0.931 227 K CB -0.056 32.101 32.500 -0.572 0.000 0.714 227 K HN 0.149 nan 8.250 nan 0.000 0.440 228 A N 1.025 123.721 122.820 -0.206 0.000 1.902 228 A HA -0.102 4.218 4.320 0.001 0.000 0.217 228 A C 2.263 179.779 177.584 -0.113 0.000 1.181 228 A CA 1.833 53.789 52.037 -0.135 0.000 0.623 228 A CB -0.702 18.233 19.000 -0.108 0.000 0.818 228 A HN 0.442 nan 8.150 nan 0.000 0.443 229 A N -1.295 121.455 122.820 -0.116 0.000 2.067 229 A HA 0.386 4.707 4.320 0.001 0.000 0.219 229 A C 1.788 179.312 177.584 -0.100 0.000 1.158 229 A CA 1.602 53.585 52.037 -0.090 0.000 0.661 229 A CB -1.302 17.652 19.000 -0.076 0.000 0.801 229 A HN 2.168 nan 8.150 nan 0.000 0.452 230 G N -1.424 107.280 108.800 -0.159 0.000 2.698 230 G HA2 -0.204 3.756 3.960 0.001 0.000 0.233 230 G HA3 -0.204 3.756 3.960 0.001 0.000 0.233 230 G C -0.412 174.353 174.900 -0.224 0.000 1.352 230 G CA -0.047 44.932 45.100 -0.201 0.000 0.879 230 G HN 0.638 nan 8.290 nan 0.000 0.567 231 H N 0.032 119.090 119.070 -0.019 0.000 3.004 231 H HA 0.356 4.913 4.556 0.001 0.000 0.267 231 H C 0.659 175.981 175.328 -0.009 0.000 1.165 231 H CA 0.122 56.163 56.048 -0.012 0.000 1.450 231 H CB 0.192 29.949 29.762 -0.007 0.000 1.488 231 H HN 0.426 nan 8.280 nan 0.000 0.478 232 V N 6.225 126.190 119.914 0.084 0.000 2.530 232 V HA 0.157 4.278 4.120 0.001 0.000 0.282 232 V C 0.818 176.945 176.094 0.054 0.000 1.048 232 V CA -0.020 62.309 62.300 0.049 0.000 0.997 232 V CB 1.077 32.914 31.823 0.023 0.000 0.987 232 V HN 0.619 nan 8.190 nan 0.000 0.477 233 I N 0.000 120.593 120.570 0.038 0.000 2.984 233 I HA 0.000 4.171 4.170 0.001 0.000 0.288 233 I CA 0.000 61.317 61.300 0.028 0.000 1.566 233 I CB 0.000 38.011 38.000 0.018 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494