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 1dlh_1_D DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEFDA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.550 176.600 -0.084 0.000 1.382 3 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 3 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 4 E N -1.064 119.077 120.200 -0.098 0.000 2.502 4 E HA 0.211 4.559 4.350 -0.004 0.000 0.206 4 E C -0.384 175.853 176.600 -0.605 0.000 0.821 4 E CA -0.060 56.193 56.400 -0.244 0.000 1.354 4 E CB 0.849 30.520 29.700 -0.048 0.000 1.336 4 E HN 0.295 nan 8.360 nan 0.000 0.675 5 H N -0.778 118.239 119.070 -0.088 0.000 3.037 5 H HA 0.427 4.981 4.556 -0.003 0.000 0.355 5 H C -1.268 173.959 175.328 -0.169 0.000 1.263 5 H CA -0.607 55.314 56.048 -0.211 0.000 1.129 5 H CB 2.104 31.808 29.762 -0.096 0.000 1.861 5 H HN -0.178 nan 8.280 nan 0.000 0.546 6 V N 3.090 122.918 119.914 -0.144 0.000 2.686 6 V HA 0.381 4.499 4.120 -0.004 0.000 0.306 6 V C -0.141 175.934 176.094 -0.032 0.000 1.065 6 V CA -0.575 61.686 62.300 -0.066 0.000 0.894 6 V CB 2.404 34.172 31.823 -0.092 0.000 1.004 6 V HN 0.493 nan 8.190 nan 0.000 0.424 7 I N 5.351 125.960 120.570 0.065 0.000 2.474 7 I HA 0.591 4.759 4.170 -0.004 0.000 0.294 7 I C -0.848 175.265 176.117 -0.007 0.000 1.005 7 I CA -0.530 60.850 61.300 0.134 0.000 1.113 7 I CB 1.948 40.101 38.000 0.255 0.000 1.289 7 I HN 0.422 nan 8.210 nan 0.000 0.436 8 I N 5.243 125.746 120.570 -0.111 0.000 2.686 8 I HA 0.295 4.463 4.170 -0.004 0.000 0.295 8 I C -0.702 175.066 176.117 -0.581 0.000 1.114 8 I CA -0.629 60.518 61.300 -0.255 0.000 1.038 8 I CB 2.458 40.358 38.000 -0.167 0.000 1.238 8 I HN 0.539 nan 8.210 nan 0.000 0.420 9 Q N 4.975 124.351 119.800 -0.707 0.000 2.357 9 Q HA 0.731 5.069 4.340 -0.004 0.000 0.266 9 Q C -1.479 174.160 176.000 -0.602 0.000 1.021 9 Q CA -0.593 54.563 55.803 -1.078 0.000 0.784 9 Q CB 1.858 29.965 28.738 -1.053 0.000 1.243 9 Q HN 0.801 nan 8.270 nan 0.000 0.465 10 A N 4.483 126.986 122.820 -0.529 0.000 2.331 10 A HA 0.695 5.012 4.320 -0.004 0.000 0.320 10 A C -1.160 176.261 177.584 -0.272 0.000 1.138 10 A CA -0.583 51.298 52.037 -0.259 0.000 0.790 10 A CB 1.015 19.956 19.000 -0.097 0.000 1.206 10 A HN 0.849 nan 8.150 nan 0.000 0.470 11 E N 0.799 120.933 120.200 -0.110 0.000 2.390 11 E HA 0.768 5.116 4.350 -0.004 0.000 0.277 11 E C -1.259 175.441 176.600 0.168 0.000 0.939 11 E CA -0.736 55.636 56.400 -0.046 0.000 0.769 11 E CB 2.012 31.709 29.700 -0.004 0.000 1.251 11 E HN 0.849 nan 8.360 nan 0.000 0.450 12 F N -0.735 119.298 119.950 0.138 0.000 2.668 12 F HA 0.700 5.225 4.527 -0.003 0.000 0.309 12 F C -2.100 173.823 175.800 0.204 0.000 1.117 12 F CA -1.273 56.819 58.000 0.153 0.000 0.951 12 F CB 1.317 40.408 39.000 0.152 0.000 1.323 12 F HN 0.530 nan 8.300 nan 0.000 0.451 13 Y N 2.439 122.988 120.300 0.416 0.000 2.442 13 Y HA 0.754 5.302 4.550 -0.004 0.000 0.344 13 Y C -1.966 174.109 175.900 0.290 0.000 0.976 13 Y CA -1.342 56.932 58.100 0.290 0.000 1.040 13 Y CB 2.043 40.592 38.460 0.148 0.000 1.228 13 Y HN 0.934 nan 8.280 nan 0.000 0.451 14 L N 6.376 127.473 121.223 -0.210 0.000 2.385 14 L HA 0.640 4.978 4.340 -0.004 0.000 0.273 14 L C -1.773 174.963 176.870 -0.223 0.000 0.990 14 L CA -0.324 54.446 54.840 -0.116 0.000 0.821 14 L CB 1.631 43.643 42.059 -0.079 0.000 1.279 14 L HN 0.681 nan 8.230 nan 0.000 0.412 15 N N 3.971 122.647 118.700 -0.039 0.000 2.265 15 N HA 0.529 5.267 4.740 -0.004 0.000 0.300 15 N C -2.070 173.451 175.510 0.017 0.000 1.148 15 N CA -1.202 51.858 53.050 0.016 0.000 0.772 15 N CB 2.049 40.599 38.487 0.104 0.000 1.434 15 N HN 0.436 nan 8.380 nan 0.000 0.481 16 P HA -0.017 nan 4.420 nan 0.000 0.218 16 P C 0.091 177.409 177.300 0.030 0.000 1.149 16 P CA 0.985 64.103 63.100 0.030 0.000 0.817 16 P CB 0.346 32.054 31.700 0.013 0.000 0.785 17 D N -0.295 120.119 120.400 0.024 0.000 2.244 17 D HA -0.223 4.415 4.640 -0.004 0.000 0.197 17 D C 0.415 176.699 176.300 -0.027 0.000 1.006 17 D CA 1.103 55.114 54.000 0.019 0.000 0.888 17 D CB -0.595 40.218 40.800 0.022 0.000 0.912 17 D HN 0.238 nan 8.370 nan 0.000 0.452 18 Q N -0.899 118.835 119.800 -0.111 0.000 2.470 18 Q HA -0.179 4.159 4.340 -0.004 0.000 0.294 18 Q C -1.060 174.739 176.000 -0.335 0.000 1.356 18 Q CA 0.547 56.257 55.803 -0.155 0.000 0.805 18 Q CB -1.531 27.301 28.738 0.156 0.000 1.157 18 Q HN 0.441 nan 8.270 nan 0.000 0.431 19 S N -1.602 113.765 115.700 -0.556 0.000 2.500 19 S HA 0.914 5.382 4.470 -0.004 0.000 0.301 19 S C 0.176 174.575 174.600 -0.335 0.000 1.092 19 S CA -0.091 57.941 58.200 -0.281 0.000 1.030 19 S CB 2.501 65.663 63.200 -0.063 0.000 1.031 19 S HN 0.433 nan 8.310 nan 0.000 0.483 20 G N 0.491 109.218 108.800 -0.120 0.000 2.733 20 G HA2 0.694 4.652 3.960 -0.004 0.000 0.288 20 G HA3 0.694 4.652 3.960 -0.004 0.000 0.288 20 G C -1.683 172.976 174.900 -0.402 0.000 1.373 20 G CA -0.807 44.194 45.100 -0.165 0.000 0.895 20 G HN 0.898 nan 8.290 nan 0.000 0.479 21 E N -1.231 118.547 120.200 -0.705 0.000 2.392 21 E HA 0.614 4.962 4.350 -0.004 0.000 0.279 21 E C -2.295 174.206 176.600 -0.166 0.000 0.964 21 E CA -0.813 55.316 56.400 -0.452 0.000 0.777 21 E CB 2.683 31.933 29.700 -0.750 0.000 1.249 21 E HN 0.366 nan 8.360 nan 0.000 0.449 22 F N 4.386 124.279 119.950 -0.095 0.000 2.588 22 F HA 0.583 5.109 4.527 -0.002 0.000 0.318 22 F C -1.554 174.234 175.800 -0.020 0.000 1.155 22 F CA -0.383 57.594 58.000 -0.038 0.000 0.967 22 F CB 1.433 40.450 39.000 0.027 0.000 1.236 22 F HN 0.620 nan 8.300 nan 0.000 0.455 23 M N 4.052 123.380 119.600 -0.453 0.000 2.773 23 M HA 0.689 5.166 4.480 -0.004 0.000 0.270 23 M C -2.343 173.621 176.300 -0.560 0.000 1.238 23 M CA -0.569 54.537 55.300 -0.324 0.000 0.832 23 M CB 2.148 34.674 32.600 -0.124 0.000 1.672 23 M HN 0.319 nan 8.290 nan 0.000 0.480 24 F N 0.459 119.937 119.950 -0.786 0.000 2.546 24 F HA 0.767 5.293 4.527 -0.003 0.000 0.320 24 F C -0.795 174.819 175.800 -0.309 0.000 1.076 24 F CA -0.298 57.350 58.000 -0.586 0.000 0.928 24 F CB 1.763 40.324 39.000 -0.733 0.000 1.189 24 F HN 0.722 nan 8.300 nan 0.000 0.465 25 D N 2.213 122.589 120.400 -0.040 0.000 2.819 25 D HA 0.265 4.903 4.640 -0.004 0.000 0.232 25 D C -1.970 174.424 176.300 0.158 0.000 1.160 25 D CA -0.239 53.792 54.000 0.052 0.000 0.858 25 D CB 2.048 42.841 40.800 -0.012 0.000 1.610 25 D HN 0.318 nan 8.370 nan 0.000 0.481 26 F N 3.030 123.004 119.950 0.040 0.000 2.499 26 F HA 0.290 4.815 4.527 -0.003 0.000 0.333 26 F C -0.208 175.627 175.800 0.059 0.000 1.138 26 F CA -0.631 57.400 58.000 0.052 0.000 0.945 26 F CB 0.886 39.908 39.000 0.037 0.000 1.181 26 F HN 0.262 nan 8.300 nan 0.000 0.435 27 D N 4.807 124.920 120.400 -0.478 0.000 2.701 27 D HA -0.171 4.466 4.640 -0.004 0.000 0.235 27 D C 1.212 177.432 176.300 -0.133 0.000 1.155 27 D CA 1.981 55.732 54.000 -0.414 0.000 0.649 27 D CB -1.026 39.373 40.800 -0.668 0.000 1.050 27 D HN 1.294 nan 8.370 nan 0.000 0.425 28 G N -1.021 107.750 108.800 -0.049 0.000 2.299 28 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.237 28 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.237 28 G C -0.049 174.895 174.900 0.073 0.000 1.027 28 G CA 0.274 45.385 45.100 0.018 0.000 0.619 28 G HN 0.468 nan 8.290 nan 0.000 0.513 29 D N 1.129 121.593 120.400 0.106 0.000 2.175 29 D HA 0.418 5.056 4.640 -0.004 0.000 0.248 29 D C 0.292 176.696 176.300 0.172 0.000 1.047 29 D CA -0.301 53.780 54.000 0.136 0.000 0.883 29 D CB 1.609 42.514 40.800 0.175 0.000 1.180 29 D HN 0.525 nan 8.370 nan 0.000 0.438 30 E N 1.950 122.245 120.200 0.158 0.000 2.324 30 E HA 0.049 4.396 4.350 -0.004 0.000 0.271 30 E C 0.483 177.240 176.600 0.261 0.000 1.028 30 E CA -0.230 56.266 56.400 0.160 0.000 0.890 30 E CB 0.659 30.438 29.700 0.131 0.000 1.004 30 E HN 0.418 nan 8.360 nan 0.000 0.431 31 I N 4.581 125.274 120.570 0.206 0.000 2.429 31 I HA 0.059 4.226 4.170 -0.004 0.000 0.247 31 I C 0.417 176.802 176.117 0.446 0.000 1.099 31 I CA 0.578 62.073 61.300 0.324 0.000 1.422 31 I CB -0.004 38.117 38.000 0.200 0.000 1.112 31 I HN 0.538 nan 8.210 nan 0.000 0.430 32 F N -0.746 119.247 119.950 0.071 0.000 2.926 32 F HA 0.521 5.047 4.527 -0.002 0.000 0.321 32 F C -1.161 174.637 175.800 -0.004 0.000 1.168 32 F CA -1.199 56.706 58.000 -0.159 0.000 0.890 32 F CB 0.908 39.362 39.000 -0.909 0.000 1.357 32 F HN -0.026 nan 8.300 nan 0.000 0.468 33 H N -0.850 118.290 119.070 0.117 0.000 3.064 33 H HA 0.634 5.188 4.556 -0.003 0.000 0.352 33 H C -2.288 173.172 175.328 0.220 0.000 1.260 33 H CA -1.041 55.072 56.048 0.108 0.000 1.160 33 H CB 1.073 30.863 29.762 0.047 0.000 1.879 33 H HN 0.750 nan 8.280 nan 0.000 0.544 34 V N 2.364 122.341 119.914 0.105 0.000 2.385 34 V HA 0.028 4.146 4.120 -0.004 0.000 0.269 34 V C 0.307 176.403 176.094 0.004 0.000 1.043 34 V CA -0.251 62.066 62.300 0.029 0.000 0.906 34 V CB 0.923 32.821 31.823 0.124 0.000 0.995 34 V HN 0.734 nan 8.190 nan 0.000 0.467 35 D N 5.944 126.301 120.400 -0.073 0.000 2.342 35 D HA 0.054 4.692 4.640 -0.004 0.000 0.260 35 D C 1.141 177.473 176.300 0.054 0.000 1.278 35 D CA -0.169 53.845 54.000 0.023 0.000 0.910 35 D CB 0.994 41.800 40.800 0.010 0.000 1.079 35 D HN 0.338 nan 8.370 nan 0.000 0.496 36 M N 3.031 122.682 119.600 0.086 0.000 2.149 36 M HA -0.168 4.310 4.480 -0.004 0.000 0.261 36 M C 1.851 178.190 176.300 0.064 0.000 1.064 36 M CA 1.028 56.374 55.300 0.077 0.000 1.102 36 M CB -1.251 31.408 32.600 0.097 0.000 1.369 36 M HN 0.482 nan 8.290 nan 0.000 0.408 37 A N 0.765 123.625 122.820 0.067 0.000 1.826 37 A HA -0.122 4.196 4.320 -0.004 0.000 0.214 37 A C 2.209 179.819 177.584 0.044 0.000 1.212 37 A CA 1.385 53.457 52.037 0.058 0.000 0.605 37 A CB -0.552 18.486 19.000 0.064 0.000 0.861 37 A HN 0.455 nan 8.150 nan 0.000 0.447 38 K N -0.376 120.049 120.400 0.041 0.000 2.362 38 K HA -0.012 4.306 4.320 -0.004 0.000 0.200 38 K C -0.484 176.129 176.600 0.021 0.000 1.046 38 K CA 0.724 57.029 56.287 0.030 0.000 0.952 38 K CB -0.115 32.403 32.500 0.029 0.000 0.753 38 K HN 0.461 nan 8.250 nan 0.000 0.466 39 K N 1.565 121.978 120.400 0.022 0.000 3.619 39 K HA -0.204 4.114 4.320 -0.004 0.000 0.275 39 K C -1.175 175.428 176.600 0.004 0.000 0.993 39 K CA 0.889 57.184 56.287 0.012 0.000 0.787 39 K CB -1.677 30.827 32.500 0.008 0.000 1.431 39 K HN 0.533 nan 8.250 nan 0.000 0.451 40 E N -1.464 118.736 120.200 0.000 0.000 2.372 40 E HA 0.341 4.689 4.350 -0.004 0.000 0.279 40 E C -0.525 176.054 176.600 -0.034 0.000 0.946 40 E CA -1.142 55.255 56.400 -0.005 0.000 0.769 40 E CB 1.550 31.253 29.700 0.004 0.000 1.230 40 E HN 0.138 nan 8.360 nan 0.000 0.442 41 T N -0.184 114.348 114.554 -0.037 0.000 2.832 41 T HA 0.389 4.737 4.350 -0.004 0.000 0.296 41 T C -0.105 174.454 174.700 -0.234 0.000 0.968 41 T CA -0.544 61.467 62.100 -0.148 0.000 1.107 41 T CB 0.661 69.380 68.868 -0.248 0.000 0.916 41 T HN 0.331 nan 8.240 nan 0.000 0.517 42 V N 5.260 124.971 119.914 -0.339 0.000 2.313 42 V HA 0.340 4.458 4.120 -0.004 0.000 0.278 42 V C -0.208 175.769 176.094 -0.195 0.000 1.017 42 V CA -1.332 60.838 62.300 -0.217 0.000 0.823 42 V CB 0.043 31.740 31.823 -0.210 0.000 1.010 42 V HN 0.941 nan 8.190 nan 0.000 0.443 43 W N 3.395 124.790 121.300 0.159 0.000 2.137 43 W HA 0.370 5.027 4.660 -0.006 0.000 0.344 43 W C 1.593 178.226 176.519 0.191 0.000 1.286 43 W CA -0.213 57.288 57.345 0.261 0.000 1.240 43 W CB 0.435 30.017 29.460 0.203 0.000 1.141 43 W HN 0.485 nan 8.180 nan 0.000 0.579 44 R N 1.159 121.877 120.500 0.364 0.000 2.093 44 R HA 0.149 4.487 4.340 -0.004 0.000 0.224 44 R C -0.101 176.116 176.300 -0.138 0.000 1.101 44 R CA 1.372 57.556 56.100 0.139 0.000 0.979 44 R CB -0.374 30.068 30.300 0.238 0.000 0.877 44 R HN 0.484 nan 8.270 nan 0.000 0.441 45 L N 1.100 122.003 121.223 -0.532 0.000 2.343 45 L HA 0.315 4.653 4.340 -0.004 0.000 0.278 45 L C 0.788 177.427 176.870 -0.385 0.000 0.996 45 L CA -0.555 53.907 54.840 -0.629 0.000 0.831 45 L CB 1.967 43.373 42.059 -1.089 0.000 1.232 45 L HN 0.193 nan 8.230 nan 0.000 0.413 46 E N 1.686 121.809 120.200 -0.128 0.000 2.164 46 E HA -0.313 4.035 4.350 -0.004 0.000 0.206 46 E C 1.182 177.775 176.600 -0.012 0.000 1.032 46 E CA 2.458 58.853 56.400 -0.008 0.000 0.832 46 E CB 0.356 30.044 29.700 -0.020 0.000 0.742 46 E HN 0.696 nan 8.360 nan 0.000 0.460 47 E N -0.367 119.809 120.200 -0.040 0.000 2.171 47 E HA -0.210 4.138 4.350 -0.004 0.000 0.197 47 E C 1.753 178.535 176.600 0.302 0.000 0.997 47 E CA 1.326 57.792 56.400 0.109 0.000 0.810 47 E CB -0.305 29.468 29.700 0.121 0.000 0.738 47 E HN 0.337 nan 8.360 nan 0.000 0.467 48 F N 0.395 120.365 119.950 0.032 0.000 2.134 48 F HA -0.010 4.514 4.527 -0.004 0.000 0.299 48 F C 2.490 177.881 175.800 -0.682 0.000 1.097 48 F CA 1.275 59.209 58.000 -0.109 0.000 1.264 48 F CB -1.416 37.746 39.000 0.270 0.000 1.001 48 F HN 0.149 nan 8.300 nan 0.000 0.479 49 G N -0.339 108.052 108.800 -0.681 0.000 2.509 49 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.218 49 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.218 49 G C 1.750 176.339 174.900 -0.519 0.000 1.124 49 G CA 0.089 44.476 45.100 -1.188 0.000 0.776 49 G HN 0.268 nan 8.290 nan 0.000 0.547 50 R N -0.998 119.349 120.500 -0.255 0.000 2.310 50 R HA 0.210 4.548 4.340 -0.004 0.000 0.202 50 R C 0.849 176.968 176.300 -0.302 0.000 0.933 50 R CA 0.218 56.168 56.100 -0.250 0.000 1.054 50 R CB 0.020 30.173 30.300 -0.245 0.000 0.985 50 R HN 0.458 nan 8.270 nan 0.000 0.489 51 F N -0.769 119.003 119.950 -0.297 0.000 2.789 51 F HA 0.380 4.906 4.527 -0.003 0.000 0.320 51 F C 0.735 176.376 175.800 -0.264 0.000 1.079 51 F CA -0.330 57.531 58.000 -0.231 0.000 1.205 51 F CB 0.784 39.673 39.000 -0.184 0.000 1.046 51 F HN -0.144 nan 8.300 nan 0.000 0.586 52 A N -0.394 122.286 122.820 -0.233 0.000 2.583 52 A HA 0.804 5.122 4.320 -0.004 0.000 0.289 52 A C -0.730 176.699 177.584 -0.260 0.000 1.151 52 A CA -0.181 51.726 52.037 -0.215 0.000 0.695 52 A CB 1.030 19.936 19.000 -0.157 0.000 1.290 52 A HN 0.031 nan 8.150 nan 0.000 0.419 53 S N -0.817 114.886 115.700 0.004 0.000 2.661 53 S HA 0.893 5.361 4.470 -0.004 0.000 0.285 53 S C -1.125 173.606 174.600 0.218 0.000 1.138 53 S CA -0.581 57.708 58.200 0.148 0.000 0.855 53 S CB 1.668 64.885 63.200 0.028 0.000 1.136 53 S HN 1.901 nan 8.310 nan 0.000 0.484 54 F N 0.317 120.260 119.950 -0.011 0.000 2.635 54 F HA 0.505 5.030 4.527 -0.003 0.000 0.314 54 F C -1.571 174.151 175.800 -0.129 0.000 1.119 54 F CA -0.602 57.297 58.000 -0.169 0.000 1.000 54 F CB 1.667 40.315 39.000 -0.586 0.000 1.278 54 F HN 0.682 nan 8.300 nan 0.000 0.446 55 E N 4.787 124.347 120.200 -1.067 0.000 1.865 55 E HA 0.420 4.768 4.350 -0.004 0.000 0.269 55 E C 0.938 177.191 176.600 -0.578 0.000 1.177 55 E CA 0.369 56.375 56.400 -0.658 0.000 0.932 55 E CB 1.074 30.468 29.700 -0.511 0.000 1.066 55 E HN 0.708 nan 8.360 nan 0.000 0.405 56 A N 3.292 126.023 122.820 -0.149 0.000 2.054 56 A HA -0.367 3.951 4.320 -0.004 0.000 0.223 56 A C 2.054 179.611 177.584 -0.045 0.000 1.169 56 A CA 1.941 53.999 52.037 0.034 0.000 0.655 56 A CB -0.264 18.752 19.000 0.026 0.000 0.812 56 A HN 0.543 nan 8.150 nan 0.000 0.462 57 Q N -0.514 119.217 119.800 -0.114 0.000 2.167 57 Q HA 0.031 4.369 4.340 -0.004 0.000 0.202 57 Q C 1.956 177.887 176.000 -0.114 0.000 0.970 57 Q CA 1.635 57.381 55.803 -0.095 0.000 0.855 57 Q CB -0.845 27.840 28.738 -0.089 0.000 0.911 57 Q HN 0.535 nan 8.270 nan 0.000 0.438 58 G N 0.228 108.919 108.800 -0.182 0.000 2.529 58 G HA2 -0.337 3.620 3.960 -0.004 0.000 0.219 58 G HA3 -0.337 3.620 3.960 -0.004 0.000 0.219 58 G C 1.457 176.272 174.900 -0.142 0.000 1.177 58 G CA 1.211 46.225 45.100 -0.145 0.000 0.773 58 G HN 0.531 nan 8.290 nan 0.000 0.573 59 A N 0.576 123.230 122.820 -0.275 0.000 1.877 59 A HA 0.065 4.383 4.320 -0.004 0.000 0.216 59 A C 2.473 179.930 177.584 -0.212 0.000 1.186 59 A CA 1.470 53.119 52.037 -0.647 0.000 0.620 59 A CB -0.500 17.965 19.000 -0.892 0.000 0.822 59 A HN 0.367 nan 8.150 nan 0.000 0.443 60 L N -0.776 120.384 121.223 -0.105 0.000 2.127 60 L HA -0.241 4.097 4.340 -0.004 0.000 0.211 60 L C 3.045 179.901 176.870 -0.024 0.000 1.089 60 L CA 0.950 55.770 54.840 -0.033 0.000 0.757 60 L CB -0.666 41.381 42.059 -0.020 0.000 0.899 60 L HN 0.483 nan 8.230 nan 0.000 0.434 61 A N 0.471 123.270 122.820 -0.035 0.000 1.835 61 A HA -0.232 4.086 4.320 -0.004 0.000 0.215 61 A C 2.045 179.634 177.584 0.008 0.000 1.199 61 A CA 2.014 54.042 52.037 -0.015 0.000 0.615 61 A CB -0.721 18.270 19.000 -0.015 0.000 0.838 61 A HN 0.374 nan 8.150 nan 0.000 0.444 62 N N 0.221 118.941 118.700 0.034 0.000 2.091 62 N HA -0.158 4.580 4.740 -0.004 0.000 0.193 62 N C 1.492 177.056 175.510 0.091 0.000 1.021 62 N CA 1.767 54.878 53.050 0.101 0.000 0.862 62 N CB -0.470 38.149 38.487 0.220 0.000 1.018 62 N HN 0.574 nan 8.380 nan 0.000 0.429 63 I N 0.005 120.621 120.570 0.077 0.000 2.394 63 I HA -0.174 3.993 4.170 -0.004 0.000 0.251 63 I C 2.137 178.218 176.117 -0.061 0.000 1.136 63 I CA 0.643 61.977 61.300 0.057 0.000 1.425 63 I CB -0.488 37.572 38.000 0.099 0.000 1.079 63 I HN 0.090 nan 8.210 nan 0.000 0.425 64 A N 1.147 123.936 122.820 -0.053 0.000 1.892 64 A HA -0.183 4.135 4.320 -0.004 0.000 0.218 64 A C 2.420 179.946 177.584 -0.097 0.000 1.188 64 A CA 2.092 54.075 52.037 -0.091 0.000 0.631 64 A CB -1.007 17.965 19.000 -0.047 0.000 0.822 64 A HN 0.258 nan 8.150 nan 0.000 0.447 65 V N 0.676 120.565 119.914 -0.042 0.000 2.407 65 V HA -0.226 3.892 4.120 -0.004 0.000 0.248 65 V C 2.038 178.112 176.094 -0.033 0.000 1.055 65 V CA 2.121 64.406 62.300 -0.025 0.000 1.049 65 V CB -0.870 30.959 31.823 0.010 0.000 0.662 65 V HN 0.506 nan 8.190 nan 0.000 0.455 66 D N 0.149 120.534 120.400 -0.025 0.000 2.144 66 D HA -0.182 4.456 4.640 -0.004 0.000 0.199 66 D C 2.121 178.380 176.300 -0.067 0.000 0.984 66 D CA 1.369 55.376 54.000 0.012 0.000 0.834 66 D CB -0.117 40.746 40.800 0.105 0.000 0.955 66 D HN 0.463 nan 8.370 nan 0.000 0.465 67 K N 0.931 121.139 120.400 -0.320 0.000 2.057 67 K HA -0.112 4.206 4.320 -0.004 0.000 0.207 67 K C 2.002 178.503 176.600 -0.165 0.000 1.049 67 K CA 1.324 57.282 56.287 -0.549 0.000 0.931 67 K CB -0.015 32.019 32.500 -0.776 0.000 0.714 67 K HN 0.012 nan 8.250 nan 0.000 0.440 68 A N 1.620 124.367 122.820 -0.121 0.000 1.828 68 A HA -0.204 4.114 4.320 -0.004 0.000 0.215 68 A C 1.848 179.421 177.584 -0.019 0.000 1.203 68 A CA 1.960 53.965 52.037 -0.053 0.000 0.614 68 A CB -1.027 17.946 19.000 -0.044 0.000 0.844 68 A HN 0.426 nan 8.150 nan 0.000 0.445 69 N N -0.255 118.439 118.700 -0.009 0.000 2.258 69 N HA -0.161 4.577 4.740 -0.004 0.000 0.187 69 N C 1.421 176.939 175.510 0.013 0.000 1.012 69 N CA 1.418 54.470 53.050 0.004 0.000 0.870 69 N CB -0.558 37.937 38.487 0.014 0.000 0.977 69 N HN 0.437 nan 8.380 nan 0.000 0.434 70 L N 1.677 122.921 121.223 0.036 0.000 2.044 70 L HA -0.054 4.284 4.340 -0.004 0.000 0.205 70 L C 1.825 178.710 176.870 0.026 0.000 1.075 70 L CA 1.682 56.558 54.840 0.060 0.000 0.747 70 L CB -0.649 41.501 42.059 0.152 0.000 0.903 70 L HN 0.082 nan 8.230 nan 0.000 0.435 71 E N -0.025 120.190 120.200 0.026 0.000 2.118 71 E HA -0.237 4.111 4.350 -0.004 0.000 0.195 71 E C 2.318 178.901 176.600 -0.028 0.000 0.992 71 E CA 1.637 58.042 56.400 0.008 0.000 0.804 71 E CB -0.347 29.364 29.700 0.019 0.000 0.741 71 E HN 0.582 nan 8.360 nan 0.000 0.458 72 I N 0.961 121.518 120.570 -0.022 0.000 2.054 72 I HA -0.282 3.886 4.170 -0.004 0.000 0.231 72 I C 2.629 178.710 176.117 -0.060 0.000 1.052 72 I CA 0.948 62.228 61.300 -0.032 0.000 1.320 72 I CB -0.311 37.678 38.000 -0.019 0.000 1.063 72 I HN 0.059 nan 8.210 nan 0.000 0.393 73 M N 0.282 119.854 119.600 -0.048 0.000 2.192 73 M HA -0.254 4.224 4.480 -0.004 0.000 0.256 73 M C 2.319 178.553 176.300 -0.110 0.000 1.076 73 M CA 2.066 57.329 55.300 -0.061 0.000 1.075 73 M CB -1.560 31.019 32.600 -0.035 0.000 1.368 73 M HN 0.393 nan 8.290 nan 0.000 0.406 74 T N 0.457 114.925 114.554 -0.144 0.000 2.643 74 T HA -0.157 4.191 4.350 -0.004 0.000 0.264 74 T C 1.813 176.232 174.700 -0.468 0.000 1.045 74 T CA 1.552 63.498 62.100 -0.257 0.000 1.155 74 T CB -0.131 68.586 68.868 -0.252 0.000 0.863 74 T HN 0.430 nan 8.240 nan 0.000 0.420 75 K N 1.255 121.369 120.400 -0.476 0.000 2.020 75 K HA -0.195 4.123 4.320 -0.004 0.000 0.212 75 K C 2.494 178.956 176.600 -0.230 0.000 1.050 75 K CA 1.719 57.719 56.287 -0.477 0.000 0.929 75 K CB -0.311 32.086 32.500 -0.172 0.000 0.714 75 K HN 0.434 nan 8.250 nan 0.000 0.443 76 R N 1.396 121.814 120.500 -0.137 0.000 2.152 76 R HA -0.089 4.249 4.340 -0.004 0.000 0.232 76 R C 2.127 178.387 176.300 -0.066 0.000 1.117 76 R CA 1.863 57.920 56.100 -0.072 0.000 0.981 76 R CB -0.464 29.808 30.300 -0.046 0.000 0.870 76 R HN 0.195 nan 8.270 nan 0.000 0.451 77 S N 0.241 115.881 115.700 -0.099 0.000 2.447 77 S HA -0.114 4.354 4.470 -0.004 0.000 0.233 77 S C 0.613 175.190 174.600 -0.039 0.000 1.006 77 S CA 0.891 59.051 58.200 -0.067 0.000 0.957 77 S CB -0.310 62.841 63.200 -0.082 0.000 0.773 77 S HN 0.688 nan 8.310 nan 0.000 0.507 78 N N -0.859 117.807 118.700 -0.056 0.000 3.069 78 N HA -0.193 4.545 4.740 -0.004 0.000 0.246 78 N C -0.631 175.011 175.510 0.220 0.000 1.121 78 N CA 0.763 53.865 53.050 0.086 0.000 0.772 78 N CB -2.249 36.286 38.487 0.080 0.000 1.108 78 N HN 0.509 nan 8.380 nan 0.000 0.548 79 Y N -3.010 117.290 120.300 -0.001 0.000 4.729 79 Y HA -0.306 4.242 4.550 -0.004 0.000 0.239 79 Y C 0.840 176.736 175.900 -0.007 0.000 1.043 79 Y CA 1.255 59.353 58.100 -0.003 0.000 2.045 79 Y CB -2.662 35.794 38.460 -0.006 0.000 1.599 79 Y HN 0.467 nan 8.280 nan 0.000 0.655 80 T N 1.157 115.739 114.554 0.046 0.000 2.867 80 T HA 0.426 4.774 4.350 -0.004 0.000 0.297 80 T C -1.135 173.577 174.700 0.019 0.000 0.989 80 T CA -0.802 61.318 62.100 0.034 0.000 1.159 80 T CB 1.559 70.434 68.868 0.012 0.000 0.928 80 T HN 0.266 nan 8.240 nan 0.000 0.538 81 P HA 0.492 nan 4.420 nan 0.000 0.284 81 P C -0.184 177.118 177.300 0.003 0.000 1.287 81 P CA -1.107 61.998 63.100 0.008 0.000 0.824 81 P CB 1.040 32.739 31.700 -0.003 0.000 1.180 82 I N 0.482 121.055 120.570 0.005 0.000 2.662 82 I HA 0.167 4.335 4.170 -0.004 0.000 0.291 82 I C 0.216 176.347 176.117 0.024 0.000 1.046 82 I CA -0.246 61.065 61.300 0.020 0.000 1.361 82 I CB 1.133 39.156 38.000 0.039 0.000 1.429 82 I HN 0.416 nan 8.210 nan 0.000 0.558 83 T N 3.286 117.861 114.554 0.035 0.000 2.733 83 T HA 0.339 4.687 4.350 -0.004 0.000 0.294 83 T C -0.108 174.639 174.700 0.078 0.000 0.956 83 T CA -0.963 61.161 62.100 0.039 0.000 0.987 83 T CB 0.228 69.114 68.868 0.030 0.000 0.920 83 T HN 0.475 nan 8.240 nan 0.000 0.470 84 N N 2.788 121.543 118.700 0.092 0.000 2.411 84 N HA 0.116 4.854 4.740 -0.004 0.000 0.265 84 N C -0.588 175.032 175.510 0.183 0.000 1.266 84 N CA -0.006 53.142 53.050 0.164 0.000 0.889 84 N CB 0.766 39.325 38.487 0.120 0.000 1.069 84 N HN 0.521 nan 8.380 nan 0.000 0.476 85 V N 5.370 125.444 119.914 0.265 0.000 2.350 85 V HA 0.300 4.418 4.120 -0.004 0.000 0.285 85 V C -1.883 174.375 176.094 0.273 0.000 1.014 85 V CA -1.624 60.790 62.300 0.190 0.000 0.831 85 V CB 1.798 33.690 31.823 0.115 0.000 1.000 85 V HN 0.550 nan 8.190 nan 0.000 0.433 86 P HA 0.285 nan 4.420 nan 0.000 0.274 86 P C -2.610 174.702 177.300 0.021 0.000 1.231 86 P CA -1.517 61.710 63.100 0.212 0.000 0.790 86 P CB 0.555 32.341 31.700 0.144 0.000 0.951 87 P HA 0.127 nan 4.420 nan 0.000 0.273 87 P C -0.450 176.763 177.300 -0.145 0.000 1.250 87 P CA 0.140 63.139 63.100 -0.169 0.000 0.793 87 P CB 0.756 32.201 31.700 -0.424 0.000 1.011 88 E N 0.320 120.404 120.200 -0.193 0.000 3.108 88 E HA 0.287 4.634 4.350 -0.004 0.000 0.228 88 E C -0.900 175.525 176.600 -0.291 0.000 1.176 88 E CA -0.553 55.728 56.400 -0.198 0.000 0.881 88 E CB 0.710 30.301 29.700 -0.181 0.000 1.354 88 E HN 0.108 nan 8.360 nan 0.000 0.400 89 V N 2.235 121.999 119.914 -0.249 0.000 2.686 89 V HA 0.288 4.406 4.120 -0.004 0.000 0.295 89 V C 0.488 176.490 176.094 -0.153 0.000 1.055 89 V CA 0.116 62.264 62.300 -0.255 0.000 1.050 89 V CB 1.241 32.926 31.823 -0.231 0.000 0.984 89 V HN 0.659 nan 8.190 nan 0.000 0.482 90 T N 2.415 116.904 114.554 -0.107 0.000 3.237 90 T HA 0.466 4.814 4.350 -0.004 0.000 0.319 90 T C -1.118 173.629 174.700 0.078 0.000 1.037 90 T CA -0.516 61.594 62.100 0.016 0.000 1.048 90 T CB 1.298 70.207 68.868 0.069 0.000 1.081 90 T HN 0.322 nan 8.240 nan 0.000 0.455 91 V N 5.534 125.507 119.914 0.098 0.000 2.461 91 V HA 0.631 4.748 4.120 -0.004 0.000 0.275 91 V C 0.010 176.212 176.094 0.179 0.000 1.047 91 V CA -0.411 61.977 62.300 0.146 0.000 0.955 91 V CB 0.966 32.906 31.823 0.196 0.000 0.988 91 V HN 0.905 nan 8.190 nan 0.000 0.471 92 L N 4.721 126.033 121.223 0.148 0.000 2.211 92 L HA 0.825 5.163 4.340 -0.004 0.000 0.259 92 L C -0.023 176.849 176.870 0.004 0.000 1.031 92 L CA 0.002 54.914 54.840 0.120 0.000 0.877 92 L CB 2.660 44.812 42.059 0.155 0.000 1.457 92 L HN 0.630 nan 8.230 nan 0.000 0.466 93 T N 0.093 114.655 114.554 0.013 0.000 2.912 93 T HA 0.259 4.607 4.350 -0.004 0.000 0.299 93 T C 0.360 175.073 174.700 0.021 0.000 1.052 93 T CA -0.338 61.732 62.100 -0.050 0.000 0.996 93 T CB 1.404 70.209 68.868 -0.107 0.000 1.070 93 T HN 0.603 nan 8.240 nan 0.000 0.465 94 N N 1.512 120.222 118.700 0.016 0.000 2.223 94 N HA -0.010 4.728 4.740 -0.004 0.000 0.185 94 N C 0.322 175.833 175.510 0.002 0.000 1.016 94 N CA 1.035 54.093 53.050 0.013 0.000 0.863 94 N CB 0.225 38.703 38.487 -0.016 0.000 0.983 94 N HN 0.628 nan 8.380 nan 0.000 0.429 95 S N -1.888 113.811 115.700 -0.002 0.000 2.567 95 S HA 0.455 4.922 4.470 -0.004 0.000 0.270 95 S C -3.037 171.579 174.600 0.027 0.000 1.152 95 S CA -1.338 56.866 58.200 0.006 0.000 0.835 95 S CB 1.144 64.334 63.200 -0.016 0.000 1.115 95 S HN -0.211 nan 8.310 nan 0.000 0.459 96 P HA 0.064 nan 4.420 nan 0.000 0.257 96 P C -0.015 177.342 177.300 0.094 0.000 1.162 96 P CA -0.020 63.124 63.100 0.074 0.000 0.762 96 P CB -0.042 31.693 31.700 0.059 0.000 0.753 97 V N 1.547 121.562 119.914 0.169 0.000 2.572 97 V HA 0.287 4.404 4.120 -0.004 0.000 0.291 97 V C 0.125 176.392 176.094 0.289 0.000 1.039 97 V CA -0.015 62.431 62.300 0.243 0.000 1.055 97 V CB 0.395 32.512 31.823 0.490 0.000 0.969 97 V HN 0.393 nan 8.190 nan 0.000 0.482 98 E N 4.364 124.688 120.200 0.205 0.000 2.199 98 E HA 0.545 4.893 4.350 -0.004 0.000 0.269 98 E C -0.798 175.888 176.600 0.142 0.000 0.899 98 E CA -0.894 55.618 56.400 0.187 0.000 0.772 98 E CB 2.287 32.038 29.700 0.086 0.000 1.155 98 E HN 0.800 nan 8.360 nan 0.000 0.408 99 L N 3.685 124.965 121.223 0.094 0.000 2.490 99 L HA 0.055 4.393 4.340 -0.004 0.000 0.274 99 L C 0.922 177.767 176.870 -0.041 0.000 1.201 99 L CA 0.190 54.988 54.840 -0.070 0.000 0.869 99 L CB 0.166 42.117 42.059 -0.181 0.000 1.123 99 L HN 0.629 nan 8.230 nan 0.000 0.484 100 R N 0.624 121.096 120.500 -0.047 0.000 3.994 100 R HA -0.153 4.185 4.340 -0.004 0.000 0.403 100 R C -0.514 175.757 176.300 -0.049 0.000 1.126 100 R CA 0.828 56.904 56.100 -0.040 0.000 1.143 100 R CB -1.348 28.931 30.300 -0.036 0.000 1.695 100 R HN 0.584 nan 8.270 nan 0.000 0.555 101 E N 0.989 121.153 120.200 -0.059 0.000 2.114 101 E HA 0.383 4.731 4.350 -0.004 0.000 0.266 101 E C -2.350 174.159 176.600 -0.152 0.000 0.896 101 E CA -2.521 53.831 56.400 -0.080 0.000 0.750 101 E CB 1.327 30.997 29.700 -0.050 0.000 1.121 101 E HN -0.088 nan 8.360 nan 0.000 0.413 102 P HA -0.102 nan 4.420 nan 0.000 0.265 102 P C -0.112 176.987 177.300 -0.334 0.000 1.167 102 P CA 0.701 63.640 63.100 -0.267 0.000 0.760 102 P CB 0.588 32.181 31.700 -0.178 0.000 0.783 103 N N 0.877 119.248 118.700 -0.549 0.000 3.243 103 N HA 0.527 5.265 4.740 -0.004 0.000 0.280 103 N C -2.007 173.201 175.510 -0.505 0.000 1.545 103 N CA -0.377 52.358 53.050 -0.525 0.000 0.854 103 N CB 1.664 39.764 38.487 -0.644 0.000 1.612 103 N HN 0.002 nan 8.380 nan 0.000 0.577 104 V N 1.357 121.134 119.914 -0.229 0.000 2.808 104 V HA 0.510 4.628 4.120 -0.004 0.000 0.308 104 V C -0.471 175.678 176.094 0.092 0.000 1.099 104 V CA -0.701 61.583 62.300 -0.028 0.000 0.920 104 V CB 2.098 33.912 31.823 -0.016 0.000 1.014 104 V HN 0.479 nan 8.190 nan 0.000 0.425 105 L N 4.956 126.188 121.223 0.015 0.000 2.282 105 L HA 0.589 4.927 4.340 -0.004 0.000 0.288 105 L C -0.695 176.248 176.870 0.121 0.000 1.033 105 L CA -0.361 54.381 54.840 -0.164 0.000 0.807 105 L CB 1.436 43.084 42.059 -0.686 0.000 1.209 105 L HN 0.517 nan 8.230 nan 0.000 0.423 106 I N 2.939 123.641 120.570 0.220 0.000 2.336 106 I HA 0.188 4.356 4.170 -0.004 0.000 0.292 106 I C -0.180 176.106 176.117 0.281 0.000 0.991 106 I CA -0.335 61.135 61.300 0.282 0.000 1.227 106 I CB 1.676 39.844 38.000 0.279 0.000 1.366 106 I HN 0.534 nan 8.210 nan 0.000 0.466 107 c N 7.930 126.660 118.600 0.216 0.000 2.223 107 c HA 0.406 4.974 4.570 -0.004 0.000 0.324 107 c C -0.221 173.868 174.090 -0.002 0.000 1.196 107 c CA -0.580 55.734 56.329 -0.025 0.000 1.628 107 c CB -0.758 41.509 42.510 -0.406 0.000 2.229 107 c HN 0.599 nan 8.230 nan 0.000 0.486 108 F N 7.865 127.703 119.950 -0.188 0.000 2.371 108 F HA 0.637 5.162 4.527 -0.004 0.000 0.363 108 F C -0.257 175.346 175.800 -0.328 0.000 1.122 108 F CA -1.489 56.292 58.000 -0.366 0.000 1.129 108 F CB 0.437 39.266 39.000 -0.286 0.000 1.173 108 F HN 0.465 nan 8.300 nan 0.000 0.489 109 I N 6.111 126.339 120.570 -0.570 0.000 2.339 109 I HA 0.300 4.468 4.170 -0.004 0.000 0.290 109 I C -0.432 175.309 176.117 -0.627 0.000 0.994 109 I CA -0.400 60.557 61.300 -0.571 0.000 1.191 109 I CB 1.324 39.088 38.000 -0.392 0.000 1.343 109 I HN 0.466 nan 8.210 nan 0.000 0.458 110 D N 4.599 124.629 120.400 -0.617 0.000 2.687 110 D HA 0.337 4.975 4.640 -0.004 0.000 0.264 110 D C -0.294 175.948 176.300 -0.098 0.000 1.091 110 D CA -0.537 53.199 54.000 -0.439 0.000 1.123 110 D CB 1.274 41.627 40.800 -0.746 0.000 1.407 110 D HN 0.375 nan 8.370 nan 0.000 0.591 111 K N 0.214 120.535 120.400 -0.132 0.000 3.034 111 K HA -0.229 4.088 4.320 -0.004 0.000 0.255 111 K C -0.216 176.349 176.600 -0.060 0.000 0.903 111 K CA 0.680 56.899 56.287 -0.113 0.000 0.667 111 K CB -2.203 30.246 32.500 -0.085 0.000 1.335 111 K HN 0.348 nan 8.250 nan 0.000 0.479 112 F N -1.638 118.246 119.950 -0.110 0.000 2.541 112 F HA 0.815 5.340 4.527 -0.004 0.000 0.331 112 F C 0.048 175.864 175.800 0.026 0.000 1.057 112 F CA -0.969 56.951 58.000 -0.133 0.000 0.975 112 F CB 2.204 40.971 39.000 -0.388 0.000 1.246 112 F HN -0.077 nan 8.300 nan 0.000 0.484 113 T N 1.770 116.458 114.554 0.224 0.000 2.977 113 T HA 0.389 4.737 4.350 -0.004 0.000 0.345 113 T C -3.249 171.686 174.700 0.391 0.000 1.562 113 T CA -1.234 61.028 62.100 0.270 0.000 1.090 113 T CB 1.716 70.651 68.868 0.112 0.000 1.383 113 T HN 0.667 nan 8.240 nan 0.000 0.484 114 P HA 0.270 nan 4.420 nan 0.000 0.270 114 P C -2.584 174.768 177.300 0.086 0.000 1.223 114 P CA -1.244 61.987 63.100 0.219 0.000 0.785 114 P CB -0.276 31.560 31.700 0.227 0.000 0.923 115 P HA 0.073 nan 4.420 nan 0.000 0.235 115 P C -0.722 175.993 177.300 -0.975 0.000 1.765 115 P CA 0.317 62.747 63.100 -1.116 0.000 1.034 115 P CB -0.306 30.036 31.700 -2.264 0.000 1.984 116 V N 2.029 121.747 119.914 -0.327 0.000 2.668 116 V HA 0.512 4.629 4.120 -0.004 0.000 0.304 116 V C -0.255 175.707 176.094 -0.220 0.000 1.071 116 V CA -0.811 61.307 62.300 -0.303 0.000 0.894 116 V CB 2.787 34.310 31.823 -0.500 0.000 1.008 116 V HN 0.106 nan 8.190 nan 0.000 0.425 117 V N 3.896 123.731 119.914 -0.132 0.000 3.023 117 V HA 0.565 4.683 4.120 -0.004 0.000 0.294 117 V C -1.718 174.259 176.094 -0.195 0.000 1.324 117 V CA -0.526 61.632 62.300 -0.236 0.000 0.979 117 V CB 2.917 34.507 31.823 -0.388 0.000 1.093 117 V HN 0.927 nan 8.190 nan 0.000 0.434 118 N N 3.602 122.157 118.700 -0.241 0.000 2.479 118 N HA 0.583 5.320 4.740 -0.004 0.000 0.261 118 N C -0.963 174.392 175.510 -0.258 0.000 0.979 118 N CA -0.193 52.743 53.050 -0.189 0.000 0.930 118 N CB 2.024 40.424 38.487 -0.145 0.000 1.172 118 N HN 0.403 nan 8.380 nan 0.000 0.499 119 V N 1.941 121.667 119.914 -0.313 0.000 2.417 119 V HA 0.535 4.653 4.120 -0.004 0.000 0.291 119 V C 0.094 176.002 176.094 -0.310 0.000 1.024 119 V CA -0.441 61.569 62.300 -0.483 0.000 0.861 119 V CB 1.619 32.826 31.823 -1.027 0.000 0.985 119 V HN 0.568 nan 8.190 nan 0.000 0.436 120 T N 2.781 117.164 114.554 -0.285 0.000 2.863 120 T HA 0.550 4.898 4.350 -0.004 0.000 0.285 120 T C -0.939 173.686 174.700 -0.125 0.000 1.009 120 T CA -0.474 61.560 62.100 -0.110 0.000 0.989 120 T CB 1.430 70.273 68.868 -0.041 0.000 1.004 120 T HN 0.575 nan 8.240 nan 0.000 0.455 121 W N 1.632 122.949 121.300 0.027 0.000 2.570 121 W HA 0.724 5.381 4.660 -0.004 0.000 0.337 121 W C -0.743 175.822 176.519 0.077 0.000 1.067 121 W CA -0.901 56.477 57.345 0.056 0.000 1.229 121 W CB 1.224 30.729 29.460 0.075 0.000 1.355 121 W HN 0.309 nan 8.180 nan 0.000 0.555 122 L N 3.394 124.882 121.223 0.441 0.000 2.438 122 L HA 0.522 4.860 4.340 -0.004 0.000 0.270 122 L C -0.340 176.679 176.870 0.247 0.000 0.972 122 L CA -1.107 53.889 54.840 0.260 0.000 0.831 122 L CB 2.123 44.279 42.059 0.161 0.000 1.273 122 L HN 0.354 nan 8.230 nan 0.000 0.405 123 R N 3.627 124.204 120.500 0.128 0.000 2.393 123 R HA 0.337 4.675 4.340 -0.004 0.000 0.315 123 R C -0.369 175.869 176.300 -0.105 0.000 0.952 123 R CA -0.391 55.646 56.100 -0.104 0.000 0.842 123 R CB 0.753 31.043 30.300 -0.016 0.000 1.163 123 R HN 0.727 nan 8.270 nan 0.000 0.450 124 N N 3.109 121.707 118.700 -0.169 0.000 2.721 124 N HA -0.208 4.530 4.740 -0.004 0.000 0.249 124 N C 0.601 176.101 175.510 -0.017 0.000 1.072 124 N CA 1.677 54.679 53.050 -0.080 0.000 0.710 124 N CB -1.074 37.369 38.487 -0.074 0.000 0.993 124 N HN 1.094 nan 8.380 nan 0.000 0.547 125 G N -1.730 107.076 108.800 0.010 0.000 2.225 125 G HA2 -0.353 3.605 3.960 -0.004 0.000 0.254 125 G HA3 -0.353 3.605 3.960 -0.004 0.000 0.254 125 G C 0.038 174.960 174.900 0.036 0.000 0.988 125 G CA 0.825 45.941 45.100 0.027 0.000 0.625 125 G HN 0.519 nan 8.290 nan 0.000 0.527 126 K N 1.294 121.717 120.400 0.038 0.000 2.182 126 K HA 0.544 4.862 4.320 -0.004 0.000 0.262 126 K C -2.643 174.007 176.600 0.083 0.000 0.957 126 K CA -2.214 54.103 56.287 0.051 0.000 0.842 126 K CB 1.993 34.516 32.500 0.038 0.000 1.099 126 K HN -0.014 nan 8.250 nan 0.000 0.438 127 P HA -0.006 nan 4.420 nan 0.000 0.267 127 P C -1.001 176.376 177.300 0.129 0.000 1.200 127 P CA -0.213 62.959 63.100 0.119 0.000 0.772 127 P CB 0.600 32.354 31.700 0.090 0.000 0.855 128 V N 2.725 122.742 119.914 0.172 0.000 2.760 128 V HA 0.289 4.407 4.120 -0.004 0.000 0.309 128 V C 0.487 176.666 176.094 0.142 0.000 1.077 128 V CA -0.108 62.277 62.300 0.143 0.000 0.910 128 V CB 2.243 34.155 31.823 0.148 0.000 1.008 128 V HN 0.505 nan 8.190 nan 0.000 0.424 129 T N 0.409 115.022 114.554 0.098 0.000 3.043 129 T HA 0.040 4.388 4.350 -0.004 0.000 0.272 129 T C 0.769 175.503 174.700 0.057 0.000 0.990 129 T CA 0.470 62.627 62.100 0.094 0.000 0.897 129 T CB 0.128 69.049 68.868 0.088 0.000 1.111 129 T HN 0.863 nan 8.240 nan 0.000 0.529 130 T N 1.191 115.769 114.554 0.039 0.000 2.761 130 T HA 0.345 4.693 4.350 -0.004 0.000 0.262 130 T C 1.629 176.326 174.700 -0.005 0.000 0.968 130 T CA 0.480 62.591 62.100 0.018 0.000 1.235 130 T CB -0.436 68.445 68.868 0.021 0.000 0.925 130 T HN 0.447 nan 8.240 nan 0.000 0.545 131 G N 2.302 111.106 108.800 0.007 0.000 2.180 131 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.263 131 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.263 131 G C 0.338 175.243 174.900 0.009 0.000 0.989 131 G CA 0.252 45.353 45.100 0.000 0.000 0.692 131 G HN 1.980 nan 8.290 nan 0.000 0.526 132 V N -1.081 118.847 119.914 0.024 0.000 3.096 132 V HA 0.786 4.904 4.120 -0.004 0.000 0.306 132 V C 0.431 176.595 176.094 0.115 0.000 1.088 132 V CA 0.652 62.994 62.300 0.070 0.000 1.129 132 V CB 1.499 33.408 31.823 0.144 0.000 1.014 132 V HN 1.920 nan 8.190 nan 0.000 0.486 133 S N 2.106 117.908 115.700 0.171 0.000 2.661 133 S HA 0.765 5.233 4.470 -0.004 0.000 0.268 133 S C -0.878 173.763 174.600 0.069 0.000 1.162 133 S CA -0.315 57.960 58.200 0.126 0.000 0.817 133 S CB 1.941 65.208 63.200 0.111 0.000 1.141 133 S HN 1.414 nan 8.310 nan 0.000 0.477 134 E N -0.532 119.649 120.200 -0.032 0.000 2.435 134 E HA 0.706 5.054 4.350 -0.004 0.000 0.272 134 E C -1.182 175.386 176.600 -0.053 0.000 1.031 134 E CA -1.046 55.209 56.400 -0.241 0.000 0.872 134 E CB 1.193 30.433 29.700 -0.767 0.000 1.588 134 E HN 0.878 nan 8.360 nan 0.000 0.460 135 T N -2.037 112.463 114.554 -0.091 0.000 2.926 135 T HA 0.617 4.965 4.350 -0.004 0.000 0.289 135 T C 0.554 175.158 174.700 -0.160 0.000 1.054 135 T CA -0.296 61.789 62.100 -0.025 0.000 1.015 135 T CB 1.270 70.215 68.868 0.129 0.000 1.167 135 T HN 0.793 nan 8.240 nan 0.000 0.526 136 V N -1.073 118.724 119.914 -0.196 0.000 3.489 136 V HA 0.570 4.688 4.120 -0.004 0.000 0.297 136 V C -0.099 175.908 176.094 -0.145 0.000 1.071 136 V CA -1.042 61.131 62.300 -0.210 0.000 1.074 136 V CB -0.446 31.191 31.823 -0.310 0.000 1.188 136 V HN 0.731 nan 8.190 nan 0.000 0.458 137 F N 1.896 121.890 119.950 0.073 0.000 2.490 137 F HA 0.437 4.962 4.527 -0.004 0.000 0.357 137 F C 0.490 176.412 175.800 0.203 0.000 1.166 137 F CA 0.023 58.087 58.000 0.107 0.000 1.116 137 F CB -0.472 38.464 39.000 -0.107 0.000 1.171 137 F HN 0.292 nan 8.300 nan 0.000 0.576 138 L N 6.613 128.013 121.223 0.295 0.000 2.397 138 L HA 0.275 4.612 4.340 -0.004 0.000 0.271 138 L C -1.795 175.263 176.870 0.314 0.000 1.148 138 L CA -1.823 53.178 54.840 0.269 0.000 0.825 138 L CB 0.371 42.585 42.059 0.258 0.000 1.117 138 L HN 0.337 nan 8.230 nan 0.000 0.456 139 P HA 0.360 nan 4.420 nan 0.000 0.279 139 P C -1.475 175.825 177.300 -0.001 0.000 1.276 139 P CA -0.693 62.473 63.100 0.110 0.000 0.801 139 P CB 1.077 32.817 31.700 0.066 0.000 1.127 140 R N -0.513 119.913 120.500 -0.124 0.000 2.707 140 R HA 0.335 4.673 4.340 -0.004 0.000 0.272 140 R C 0.553 176.730 176.300 -0.205 0.000 1.011 140 R CA -0.779 55.240 56.100 -0.134 0.000 0.893 140 R CB 0.623 30.839 30.300 -0.140 0.000 1.233 140 R HN 0.176 nan 8.270 nan 0.000 0.464 141 E N 1.432 121.517 120.200 -0.192 0.000 2.219 141 E HA -0.186 4.162 4.350 -0.004 0.000 0.198 141 E C 0.674 176.965 176.600 -0.515 0.000 0.998 141 E CA 1.912 58.152 56.400 -0.267 0.000 0.818 141 E CB -0.107 29.485 29.700 -0.180 0.000 0.741 141 E HN 0.691 nan 8.360 nan 0.000 0.477 142 D N -1.645 118.497 120.400 -0.430 0.000 2.324 142 D HA -0.068 4.569 4.640 -0.004 0.000 0.235 142 D C -0.167 175.802 176.300 -0.551 0.000 1.095 142 D CA 0.078 53.791 54.000 -0.479 0.000 0.871 142 D CB -0.650 39.994 40.800 -0.259 0.000 0.906 142 D HN 0.316 nan 8.370 nan 0.000 0.522 143 H N -2.267 116.653 119.070 -0.251 0.000 3.415 143 H HA -0.156 4.398 4.556 -0.004 0.000 0.213 143 H C 0.026 175.018 175.328 -0.561 0.000 1.091 143 H CA 0.525 56.358 56.048 -0.358 0.000 1.182 143 H CB -1.761 27.856 29.762 -0.242 0.000 1.160 143 H HN 0.257 nan 8.280 nan 0.000 0.319 144 L N -0.359 120.581 121.223 -0.471 0.000 2.569 144 L HA 0.564 4.902 4.340 -0.004 0.000 0.247 144 L C 0.518 176.914 176.870 -0.790 0.000 1.135 144 L CA -0.679 53.842 54.840 -0.531 0.000 0.812 144 L CB 0.417 42.296 42.059 -0.300 0.000 1.431 144 L HN -0.085 nan 8.230 nan 0.000 0.499 145 F N -1.045 118.578 119.950 -0.544 0.000 2.661 145 F HA 0.696 5.221 4.527 -0.003 0.000 0.347 145 F C -0.029 175.461 175.800 -0.518 0.000 1.086 145 F CA -0.741 56.948 58.000 -0.518 0.000 1.016 145 F CB 1.633 40.279 39.000 -0.590 0.000 1.368 145 F HN 0.213 nan 8.300 nan 0.000 0.505 146 R N 1.049 121.588 120.500 0.066 0.000 2.740 146 R HA 0.664 5.002 4.340 -0.004 0.000 0.273 146 R C -1.859 174.578 176.300 0.228 0.000 0.998 146 R CA -0.810 55.383 56.100 0.155 0.000 0.900 146 R CB 2.359 32.799 30.300 0.234 0.000 1.223 146 R HN 0.750 nan 8.270 nan 0.000 0.466 147 K N 2.478 122.972 120.400 0.156 0.000 2.610 147 K HA 0.366 4.684 4.320 -0.004 0.000 0.278 147 K C -1.941 174.645 176.600 -0.024 0.000 0.964 147 K CA -0.596 55.742 56.287 0.085 0.000 0.859 147 K CB 1.178 33.660 32.500 -0.029 0.000 1.434 147 K HN 0.327 nan 8.250 nan 0.000 0.410 148 F N 1.162 121.149 119.950 0.061 0.000 2.563 148 F HA 0.473 4.998 4.527 -0.004 0.000 0.316 148 F C -0.477 175.172 175.800 -0.252 0.000 1.076 148 F CA -0.575 57.364 58.000 -0.101 0.000 0.921 148 F CB 1.912 40.717 39.000 -0.324 0.000 1.209 148 F HN 0.460 nan 8.300 nan 0.000 0.462 149 H N 0.790 119.697 119.070 -0.271 0.000 2.679 149 H HA 0.527 5.082 4.556 -0.003 0.000 0.360 149 H C -1.595 173.714 175.328 -0.032 0.000 1.105 149 H CA -1.156 54.842 56.048 -0.083 0.000 1.196 149 H CB 1.422 31.181 29.762 -0.004 0.000 1.636 149 H HN 0.418 nan 8.280 nan 0.000 0.531 150 Y N 1.840 122.383 120.300 0.405 0.000 2.409 150 Y HA 0.440 4.988 4.550 -0.004 0.000 0.343 150 Y C -0.767 175.159 175.900 0.044 0.000 0.973 150 Y CA -1.014 57.233 58.100 0.246 0.000 1.064 150 Y CB 1.800 40.315 38.460 0.091 0.000 1.207 150 Y HN 0.420 nan 8.280 nan 0.000 0.452 151 L N 6.835 127.967 121.223 -0.152 0.000 2.377 151 L HA 0.632 4.970 4.340 -0.004 0.000 0.270 151 L C -2.802 173.916 176.870 -0.253 0.000 0.991 151 L CA -2.264 52.266 54.840 -0.516 0.000 0.851 151 L CB 1.585 42.778 42.059 -1.444 0.000 1.218 151 L HN 0.296 nan 8.230 nan 0.000 0.420 152 P HA 0.280 nan 4.420 nan 0.000 0.276 152 P C -1.306 175.954 177.300 -0.067 0.000 1.235 152 P CA 0.063 63.104 63.100 -0.098 0.000 0.772 152 P CB 0.771 32.417 31.700 -0.089 0.000 0.871 153 F N 2.638 122.434 119.950 -0.257 0.000 2.754 153 F HA 0.745 5.270 4.527 -0.004 0.000 0.320 153 F C -2.212 173.507 175.800 -0.135 0.000 1.156 153 F CA -1.757 56.106 58.000 -0.227 0.000 0.950 153 F CB 0.944 39.693 39.000 -0.418 0.000 1.388 153 F HN 0.128 nan 8.300 nan 0.000 0.485 154 L N 2.754 123.875 121.223 -0.170 0.000 2.415 154 L HA 0.694 5.032 4.340 -0.004 0.000 0.268 154 L C -3.005 173.897 176.870 0.053 0.000 0.984 154 L CA -2.227 52.505 54.840 -0.180 0.000 0.853 154 L CB 1.395 43.423 42.059 -0.052 0.000 1.215 154 L HN 0.393 nan 8.230 nan 0.000 0.419 155 P HA 0.377 nan 4.420 nan 0.000 0.268 155 P C -1.206 176.174 177.300 0.134 0.000 1.204 155 P CA 0.122 63.405 63.100 0.305 0.000 0.768 155 P CB 0.897 32.779 31.700 0.303 0.000 0.842 156 S N -0.380 115.403 115.700 0.138 0.000 2.567 156 S HA 0.307 4.775 4.470 -0.004 0.000 0.270 156 S C 0.812 175.371 174.600 -0.069 0.000 1.152 156 S CA -0.137 58.038 58.200 -0.043 0.000 0.835 156 S CB 0.673 63.884 63.200 0.017 0.000 1.115 156 S HN 0.411 nan 8.310 nan 0.000 0.459 157 T N -0.969 113.475 114.554 -0.184 0.000 3.051 157 T HA 0.017 4.365 4.350 -0.004 0.000 0.269 157 T C 0.991 175.686 174.700 -0.008 0.000 1.127 157 T CA 1.124 63.157 62.100 -0.112 0.000 1.107 157 T CB -0.429 68.367 68.868 -0.120 0.000 0.898 157 T HN 0.582 nan 8.240 nan 0.000 0.517 158 E N 1.518 121.719 120.200 0.001 0.000 2.216 158 E HA 0.087 4.435 4.350 -0.004 0.000 0.192 158 E C 0.457 177.058 176.600 0.003 0.000 0.988 158 E CA 0.603 57.007 56.400 0.007 0.000 0.834 158 E CB -0.000 29.704 29.700 0.007 0.000 0.772 158 E HN 0.712 nan 8.360 nan 0.000 0.479 159 D N 0.200 120.616 120.400 0.027 0.000 2.326 159 D HA 0.355 4.993 4.640 -0.004 0.000 0.248 159 D C -0.002 176.247 176.300 -0.085 0.000 1.001 159 D CA -0.531 53.430 54.000 -0.064 0.000 0.961 159 D CB 2.673 43.417 40.800 -0.094 0.000 1.183 159 D HN -0.140 nan 8.370 nan 0.000 0.502 160 V N -1.291 118.445 119.914 -0.296 0.000 2.971 160 V HA 0.653 4.771 4.120 -0.004 0.000 0.309 160 V C -1.828 173.977 176.094 -0.482 0.000 1.130 160 V CA -0.642 61.519 62.300 -0.231 0.000 0.964 160 V CB 1.432 33.244 31.823 -0.019 0.000 1.029 160 V HN 0.498 nan 8.190 nan 0.000 0.427 161 Y N 0.803 121.109 120.300 0.010 0.000 2.662 161 Y HA 0.897 5.445 4.550 -0.004 0.000 0.335 161 Y C -0.393 175.595 175.900 0.146 0.000 1.066 161 Y CA -0.917 57.251 58.100 0.113 0.000 1.116 161 Y CB 1.913 40.458 38.460 0.141 0.000 1.308 161 Y HN 0.731 nan 8.280 nan 0.000 0.502 162 D N -0.271 120.373 120.400 0.406 0.000 2.837 162 D HA 0.218 4.856 4.640 -0.004 0.000 0.220 162 D C -1.703 174.697 176.300 0.167 0.000 1.236 162 D CA -0.343 53.812 54.000 0.258 0.000 0.838 162 D CB 2.537 43.443 40.800 0.178 0.000 1.647 162 D HN 0.574 nan 8.370 nan 0.000 0.486 163 c N 2.441 120.984 118.600 -0.095 0.000 2.264 163 c HA 0.593 5.161 4.570 -0.004 0.000 0.324 163 c C 0.071 173.978 174.090 -0.306 0.000 1.267 163 c CA -0.581 55.442 56.329 -0.510 0.000 1.618 163 c CB -0.458 41.583 42.510 -0.782 0.000 2.278 163 c HN 0.557 nan 8.230 nan 0.000 0.499 164 R N 5.086 125.420 120.500 -0.277 0.000 2.233 164 R HA 0.600 4.938 4.340 -0.004 0.000 0.334 164 R C -1.299 174.850 176.300 -0.253 0.000 1.037 164 R CA -0.138 55.847 56.100 -0.192 0.000 0.920 164 R CB 0.384 30.619 30.300 -0.109 0.000 1.137 164 R HN 0.588 nan 8.270 nan 0.000 0.492 165 V N 4.699 124.461 119.914 -0.253 0.000 2.370 165 V HA 0.339 4.456 4.120 -0.004 0.000 0.279 165 V C -0.113 175.856 176.094 -0.209 0.000 1.029 165 V CA -0.587 61.543 62.300 -0.283 0.000 0.870 165 V CB 1.343 32.964 31.823 -0.336 0.000 0.984 165 V HN 0.770 nan 8.190 nan 0.000 0.451 166 E N 3.845 123.918 120.200 -0.210 0.000 2.158 166 E HA 0.542 4.890 4.350 -0.004 0.000 0.271 166 E C -0.785 175.701 176.600 -0.190 0.000 0.911 166 E CA -0.494 55.806 56.400 -0.167 0.000 0.767 166 E CB 1.780 31.389 29.700 -0.153 0.000 1.120 166 E HN 0.746 nan 8.360 nan 0.000 0.405 167 H N 2.690 121.598 119.070 -0.269 0.000 2.974 167 H HA 0.061 4.615 4.556 -0.004 0.000 0.366 167 H C -0.200 175.053 175.328 -0.126 0.000 1.155 167 H CA -0.729 55.129 56.048 -0.316 0.000 1.186 167 H CB 0.923 30.513 29.762 -0.287 0.000 1.799 167 H HN 0.688 nan 8.280 nan 0.000 0.541 168 W N 2.458 123.302 121.300 -0.759 0.000 2.387 168 W HA -0.037 4.621 4.660 -0.004 0.000 0.272 168 W C 1.716 178.043 176.519 -0.320 0.000 1.224 168 W CA 1.379 58.443 57.345 -0.468 0.000 1.210 168 W CB -0.732 28.482 29.460 -0.410 0.000 1.125 168 W HN 0.742 nan 8.180 nan 0.000 0.572 169 G N -0.561 108.165 108.800 -0.122 0.000 3.233 169 G HA2 0.255 4.213 3.960 -0.004 0.000 0.227 169 G HA3 0.255 4.213 3.960 -0.004 0.000 0.227 169 G C -0.213 174.744 174.900 0.095 0.000 1.175 169 G CA -0.096 45.055 45.100 0.084 0.000 0.781 169 G HN -0.140 nan 8.290 nan 0.000 0.542 170 L N 0.665 121.926 121.223 0.063 0.000 2.329 170 L HA 0.468 4.806 4.340 -0.004 0.000 0.279 170 L C 0.310 177.191 176.870 0.020 0.000 1.014 170 L CA -0.813 54.051 54.840 0.040 0.000 0.814 170 L CB 1.872 43.947 42.059 0.028 0.000 1.257 170 L HN -0.034 nan 8.230 nan 0.000 0.424 171 D N 1.641 122.047 120.400 0.011 0.000 2.263 171 D HA -0.051 4.587 4.640 -0.004 0.000 0.208 171 D C 0.019 176.320 176.300 0.000 0.000 0.971 171 D CA 0.976 54.979 54.000 0.005 0.000 0.867 171 D CB 0.302 41.102 40.800 -0.000 0.000 0.929 171 D HN 0.633 nan 8.370 nan 0.000 0.492 172 E N -1.861 118.334 120.200 -0.007 0.000 2.405 172 E HA 0.172 4.520 4.350 -0.004 0.000 0.283 172 E C -3.037 173.545 176.600 -0.030 0.000 1.140 172 E CA -1.472 54.919 56.400 -0.015 0.000 0.904 172 E CB -0.015 29.676 29.700 -0.014 0.000 1.209 172 E HN -0.308 nan 8.360 nan 0.000 0.428 173 P HA -0.106 nan 4.420 nan 0.000 0.255 173 P C -0.625 176.637 177.300 -0.064 0.000 1.132 173 P CA 0.279 63.343 63.100 -0.060 0.000 0.766 173 P CB 0.013 31.683 31.700 -0.049 0.000 0.715 174 L N 5.468 126.638 121.223 -0.088 0.000 2.292 174 L HA 0.314 4.652 4.340 -0.004 0.000 0.284 174 L C -0.631 176.183 176.870 -0.093 0.000 1.065 174 L CA -0.028 54.760 54.840 -0.086 0.000 0.806 174 L CB 0.414 42.409 42.059 -0.107 0.000 1.175 174 L HN 0.227 nan 8.230 nan 0.000 0.431 175 L N 5.506 126.693 121.223 -0.059 0.000 2.307 175 L HA 0.525 4.863 4.340 -0.004 0.000 0.284 175 L C -0.305 176.556 176.870 -0.015 0.000 1.023 175 L CA -0.771 54.048 54.840 -0.036 0.000 0.810 175 L CB 1.406 43.464 42.059 -0.003 0.000 1.231 175 L HN 0.524 nan 8.230 nan 0.000 0.423 176 K N 2.923 123.319 120.400 -0.007 0.000 2.450 176 K HA 0.312 4.630 4.320 -0.004 0.000 0.257 176 K C -1.213 175.468 176.600 0.135 0.000 0.953 176 K CA -0.687 55.620 56.287 0.034 0.000 0.844 176 K CB 1.332 33.809 32.500 -0.038 0.000 1.103 176 K HN 0.514 nan 8.250 nan 0.000 0.429 177 H N 1.666 120.780 119.070 0.073 0.000 2.483 177 H HA 0.516 5.070 4.556 -0.004 0.000 0.338 177 H C -1.372 174.074 175.328 0.197 0.000 1.152 177 H CA -0.126 55.994 56.048 0.121 0.000 1.264 177 H CB 0.934 30.724 29.762 0.048 0.000 1.510 177 H HN 0.612 nan 8.280 nan 0.000 0.530 178 W N 3.613 124.622 121.300 -0.485 0.000 3.217 178 W HA 0.392 5.051 4.660 -0.003 0.000 0.323 178 W C -1.744 174.550 176.519 -0.376 0.000 1.216 178 W CA -0.589 56.595 57.345 -0.269 0.000 1.194 178 W CB 1.414 30.828 29.460 -0.076 0.000 1.397 178 W HN 0.799 nan 8.180 nan 0.000 0.537 179 E N 4.781 124.074 120.200 -1.512 0.000 2.597 179 E HA 0.226 4.574 4.350 -0.004 0.000 0.310 179 E C -1.421 174.478 176.600 -1.167 0.000 0.970 179 E CA -1.030 54.730 56.400 -1.067 0.000 0.819 179 E CB 0.875 30.328 29.700 -0.412 0.000 1.267 179 E HN 0.293 nan 8.360 nan 0.000 0.411 180 F N 2.662 122.011 119.950 -1.001 0.000 2.628 180 F HA 0.108 4.633 4.527 -0.004 0.000 0.362 180 F C -0.039 175.621 175.800 -0.232 0.000 1.148 180 F CA 0.874 58.633 58.000 -0.402 0.000 1.352 180 F CB 0.580 39.599 39.000 0.032 0.000 1.081 180 F HN 0.552 nan 8.300 nan 0.000 0.605 181 D N 3.918 123.817 120.400 -0.835 0.000 2.787 181 D HA 0.573 5.211 4.640 -0.004 0.000 0.246 181 D C -1.130 174.899 176.300 -0.452 0.000 1.150 181 D CA -0.258 53.477 54.000 -0.442 0.000 0.864 181 D CB 1.943 42.556 40.800 -0.311 0.000 1.481 181 D HN 0.779 nan 8.370 nan 0.000 0.509 182 A N 0.000 122.794 122.820 -0.043 0.000 2.254 182 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 182 A CA 0.000 52.073 52.037 0.060 0.000 0.836 182 A CB 0.000 19.160 19.000 0.267 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486