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 1r4w_1_C DATA FIRST_RESID 2 DATA SEQUENCE GPAPRVLELF YDVLSPYSWL GFEVLCRYQH LWNIKLKLRP ALLAGIMKDS DATA SEQUENCE GNQPPAMVPH KGQYILKEIP LLKQLFQVPM SVPKDFFGEH VKKGTVNAMR DATA SEQUENCE FLTAVSMEQP EMLEKVSREL WMRIWSRDED ITESQNILSA AEKAGMATAQ DATA SEQUENCE AQHLLNKIST ELVKSKLRET TGAACKYGAF GLPTTVAHVD GKTYMLFGSD DATA SEQUENCE RMELLAYLLG EKWMGPVPPT L 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 2 G C 0.000 174.904 174.900 0.007 0.000 0.946 2 G CA 0.000 45.104 45.100 0.006 0.000 0.502 3 P HA 0.638 nan 4.420 nan 0.000 0.275 3 P C 0.050 177.357 177.300 0.011 0.000 1.266 3 P CA -0.097 63.007 63.100 0.006 0.000 0.793 3 P CB 0.599 32.300 31.700 0.002 0.000 1.074 4 A N 1.505 124.333 122.820 0.013 0.000 2.388 4 A HA 0.445 4.767 4.320 0.004 0.000 0.257 4 A C -1.986 175.612 177.584 0.023 0.000 1.095 4 A CA -1.149 50.899 52.037 0.017 0.000 0.791 4 A CB -0.986 18.024 19.000 0.016 0.000 1.029 4 A HN 0.456 nan 8.150 nan 0.000 0.489 5 P HA 0.196 nan 4.420 nan 0.000 0.269 5 P C -0.607 176.720 177.300 0.045 0.000 1.209 5 P CA -0.038 63.085 63.100 0.039 0.000 0.776 5 P CB 0.428 32.153 31.700 0.041 0.000 0.876 6 R N 1.180 121.712 120.500 0.055 0.000 2.390 6 R HA 0.338 4.681 4.340 0.004 0.000 0.291 6 R C -0.357 176.003 176.300 0.100 0.000 1.070 6 R CA -0.593 55.553 56.100 0.076 0.000 1.014 6 R CB 0.103 30.441 30.300 0.064 0.000 1.007 6 R HN 0.223 nan 8.270 nan 0.000 0.466 7 V N 4.860 124.855 119.914 0.134 0.000 2.488 7 V HA 0.186 4.308 4.120 0.004 0.000 0.277 7 V C -0.323 175.907 176.094 0.228 0.000 1.046 7 V CA -0.365 62.027 62.300 0.154 0.000 0.986 7 V CB 0.879 32.769 31.823 0.112 0.000 0.989 7 V HN 0.382 nan 8.190 nan 0.000 0.475 8 L N 5.393 126.705 121.223 0.148 0.000 2.325 8 L HA 0.495 4.838 4.340 0.004 0.000 0.281 8 L C 0.078 176.997 176.870 0.082 0.000 1.004 8 L CA -0.137 54.771 54.840 0.113 0.000 0.823 8 L CB 1.632 43.750 42.059 0.100 0.000 1.236 8 L HN 0.636 nan 8.230 nan 0.000 0.415 9 E N 3.404 123.639 120.200 0.058 0.000 2.109 9 E HA 0.384 4.736 4.350 0.004 0.000 0.278 9 E C -1.121 175.412 176.600 -0.111 0.000 0.954 9 E CA -0.827 55.542 56.400 -0.051 0.000 0.779 9 E CB 2.111 31.793 29.700 -0.030 0.000 1.093 9 E HN 0.242 nan 8.360 nan 0.000 0.401 10 L N 4.958 126.122 121.223 -0.099 0.000 2.276 10 L HA 0.401 4.743 4.340 0.004 0.000 0.286 10 L C -1.530 175.389 176.870 0.081 0.000 1.024 10 L CA -0.243 54.631 54.840 0.056 0.000 0.826 10 L CB 0.059 42.204 42.059 0.143 0.000 1.211 10 L HN 0.332 nan 8.230 nan 0.000 0.422 11 F N 6.411 126.540 119.950 0.299 0.000 2.404 11 F HA 0.556 5.085 4.527 0.003 0.000 0.345 11 F C -0.101 175.939 175.800 0.400 0.000 1.110 11 F CA -0.110 58.066 58.000 0.294 0.000 1.130 11 F CB 0.730 39.837 39.000 0.179 0.000 1.129 11 F HN 0.535 nan 8.300 nan 0.000 0.500 12 Y N -0.337 120.156 120.300 0.321 0.000 2.689 12 Y HA 0.735 5.287 4.550 0.004 0.000 0.333 12 Y C -1.889 174.135 175.900 0.206 0.000 1.190 12 Y CA -1.771 56.514 58.100 0.308 0.000 1.063 12 Y CB 1.498 40.203 38.460 0.409 0.000 1.294 12 Y HN 0.451 nan 8.280 nan 0.000 0.466 13 D N 0.522 121.102 120.400 0.300 0.000 2.970 13 D HA 0.233 4.875 4.640 0.004 0.000 0.230 13 D C 0.478 176.857 176.300 0.132 0.000 1.276 13 D CA -0.466 53.574 54.000 0.066 0.000 0.910 13 D CB 2.753 43.626 40.800 0.123 0.000 1.590 13 D HN 0.777 nan 8.370 nan 0.000 0.551 14 V N 2.504 122.273 119.914 -0.243 0.000 3.026 14 V HA -0.098 4.024 4.120 0.004 0.000 0.265 14 V C 2.113 178.207 176.094 -0.001 0.000 1.121 14 V CA 0.797 62.698 62.300 -0.664 0.000 1.142 14 V CB -0.763 30.438 31.823 -1.037 0.000 0.730 14 V HN 0.502 nan 8.190 nan 0.000 0.503 15 L N 1.340 122.654 121.223 0.152 0.000 2.201 15 L HA 0.129 4.471 4.340 0.004 0.000 0.212 15 L C 1.666 178.874 176.870 0.562 0.000 1.105 15 L CA 1.637 56.697 54.840 0.366 0.000 0.775 15 L CB -0.434 41.813 42.059 0.312 0.000 0.913 15 L HN 0.501 nan 8.230 nan 0.000 0.440 16 S N 0.343 116.300 115.700 0.429 0.000 2.474 16 S HA 0.246 4.719 4.470 0.004 0.000 0.276 16 S C -1.404 173.156 174.600 -0.067 0.000 1.227 16 S CA -1.213 57.165 58.200 0.296 0.000 1.050 16 S CB 0.600 64.006 63.200 0.343 0.000 0.939 16 S HN 0.173 nan 8.310 nan 0.000 0.490 17 P HA -0.059 nan 4.420 nan 0.000 0.220 17 P C 0.609 177.440 177.300 -0.782 0.000 1.152 17 P CA 1.019 63.349 63.100 -1.283 0.000 0.812 17 P CB -0.056 30.389 31.700 -2.091 0.000 0.792 18 Y N 0.568 120.639 120.300 -0.381 0.000 2.373 18 Y HA -0.037 4.516 4.550 0.004 0.000 0.293 18 Y C 2.841 178.601 175.900 -0.233 0.000 1.129 18 Y CA 1.209 59.116 58.100 -0.321 0.000 1.226 18 Y CB -1.047 37.284 38.460 -0.215 0.000 1.000 18 Y HN -0.054 nan 8.280 nan 0.000 0.549 19 S N -1.041 114.696 115.700 0.061 0.000 2.399 19 S HA -0.195 4.277 4.470 0.004 0.000 0.231 19 S C 1.620 176.156 174.600 -0.106 0.000 1.022 19 S CA 1.038 59.337 58.200 0.166 0.000 0.983 19 S CB -0.454 63.033 63.200 0.479 0.000 0.803 19 S HN 0.637 nan 8.310 nan 0.000 0.480 20 W N 2.391 123.184 121.300 -0.845 0.000 2.381 20 W HA 0.052 4.715 4.660 0.004 0.000 0.301 20 W C 1.586 177.678 176.519 -0.711 0.000 1.205 20 W CA 0.616 57.013 57.345 -1.580 0.000 1.285 20 W CB -0.886 27.407 29.460 -1.945 0.000 1.133 20 W HN 0.242 nan 8.180 nan 0.000 0.521 21 L N -0.161 120.760 121.223 -0.503 0.000 2.027 21 L HA -0.077 4.265 4.340 0.004 0.000 0.206 21 L C 2.684 179.532 176.870 -0.038 0.000 1.074 21 L CA 1.593 56.139 54.840 -0.490 0.000 0.745 21 L CB -1.559 39.902 42.059 -0.996 0.000 0.898 21 L HN 0.053 nan 8.230 nan 0.000 0.433 22 G N -0.258 108.539 108.800 -0.004 0.000 2.418 22 G HA2 -0.332 3.630 3.960 0.004 0.000 0.217 22 G HA3 -0.332 3.630 3.960 0.004 0.000 0.217 22 G C 1.512 176.506 174.900 0.157 0.000 1.158 22 G CA 0.680 45.856 45.100 0.126 0.000 0.771 22 G HN 0.325 nan 8.290 nan 0.000 0.545 23 F N 1.662 121.583 119.950 -0.048 0.000 2.102 23 F HA -0.046 4.484 4.527 0.004 0.000 0.298 23 F C 2.599 178.390 175.800 -0.014 0.000 1.105 23 F CA 1.919 59.889 58.000 -0.049 0.000 1.239 23 F CB 0.056 38.978 39.000 -0.131 0.000 0.991 23 F HN 0.070 nan 8.300 nan 0.000 0.474 24 E N 0.381 120.702 120.200 0.201 0.000 2.072 24 E HA -0.140 4.212 4.350 0.004 0.000 0.191 24 E C 2.597 179.179 176.600 -0.030 0.000 0.985 24 E CA 1.318 57.746 56.400 0.047 0.000 0.801 24 E CB -0.970 28.754 29.700 0.040 0.000 0.750 24 E HN 0.370 nan 8.360 nan 0.000 0.452 25 V N 1.766 121.730 119.914 0.083 0.000 2.255 25 V HA -0.270 3.853 4.120 0.004 0.000 0.247 25 V C 2.588 178.721 176.094 0.065 0.000 1.051 25 V CA 1.625 63.990 62.300 0.109 0.000 1.018 25 V CB -0.568 31.412 31.823 0.261 0.000 0.641 25 V HN 0.212 nan 8.190 nan 0.000 0.445 26 L N -1.029 120.203 121.223 0.015 0.000 2.079 26 L HA -0.240 4.102 4.340 0.004 0.000 0.210 26 L C 2.608 179.387 176.870 -0.152 0.000 1.081 26 L CA 1.583 56.400 54.840 -0.040 0.000 0.752 26 L CB -0.701 41.338 42.059 -0.034 0.000 0.896 26 L HN 0.421 nan 8.230 nan 0.000 0.433 27 C N -0.356 118.782 119.300 -0.270 0.000 2.429 27 C HA -0.132 4.330 4.460 0.004 0.000 0.277 27 C C 2.857 177.743 174.990 -0.173 0.000 1.262 27 C CA 0.624 59.465 59.018 -0.297 0.000 1.733 27 C CB -0.951 26.528 27.740 -0.434 0.000 2.010 27 C HN 0.432 nan 8.230 nan 0.000 0.483 28 R N -1.196 119.199 120.500 -0.175 0.000 2.189 28 R HA -0.062 4.280 4.340 0.004 0.000 0.218 28 R C 1.348 177.412 176.300 -0.393 0.000 1.074 28 R CA 1.160 57.125 56.100 -0.226 0.000 0.991 28 R CB -0.188 29.900 30.300 -0.353 0.000 0.883 28 R HN 0.597 nan 8.270 nan 0.000 0.457 29 Y N 0.885 120.963 120.300 -0.370 0.000 2.457 29 Y HA 0.009 4.562 4.550 0.004 0.000 0.263 29 Y C 1.935 177.604 175.900 -0.386 0.000 1.164 29 Y CA 0.108 57.862 58.100 -0.576 0.000 1.274 29 Y CB 0.298 38.070 38.460 -1.146 0.000 1.097 29 Y HN 0.125 nan 8.280 nan 0.000 0.523 30 Q N -0.971 118.656 119.800 -0.289 0.000 2.364 30 Q HA -0.146 4.196 4.340 0.004 0.000 0.207 30 Q C 0.578 176.356 176.000 -0.370 0.000 0.970 30 Q CA 1.471 57.079 55.803 -0.326 0.000 0.888 30 Q CB -0.335 28.151 28.738 -0.420 0.000 0.951 30 Q HN 0.523 nan 8.270 nan 0.000 0.469 31 H N -0.463 118.571 119.070 -0.060 0.000 2.575 31 H HA 0.242 4.800 4.556 0.003 0.000 0.267 31 H C 1.184 176.494 175.328 -0.030 0.000 0.966 31 H CA 0.403 56.419 56.048 -0.053 0.000 1.165 31 H CB 0.678 30.380 29.762 -0.101 0.000 1.433 31 H HN 0.265 nan 8.280 nan 0.000 0.544 32 L N -1.579 119.675 121.223 0.051 0.000 2.803 32 L HA 0.192 4.534 4.340 0.004 0.000 0.246 32 L C 0.024 177.114 176.870 0.366 0.000 1.100 32 L CA -0.031 54.882 54.840 0.121 0.000 0.919 32 L CB 0.610 42.665 42.059 -0.007 0.000 1.285 32 L HN 0.015 nan 8.230 nan 0.000 0.522 33 W N 0.337 121.703 121.300 0.109 0.000 2.578 33 W HA 0.350 5.013 4.660 0.005 0.000 0.353 33 W C 0.337 176.878 176.519 0.036 0.000 1.088 33 W CA -1.607 55.786 57.345 0.082 0.000 1.235 33 W CB 0.456 29.971 29.460 0.092 0.000 1.362 33 W HN -0.169 nan 8.180 nan 0.000 0.592 34 N N 2.968 121.789 118.700 0.202 0.000 3.050 34 N HA 0.181 4.923 4.740 0.004 0.000 0.289 34 N C -0.705 174.869 175.510 0.107 0.000 1.209 34 N CA 0.162 53.279 53.050 0.112 0.000 1.154 34 N CB -0.810 37.707 38.487 0.050 0.000 1.444 34 N HN 0.348 nan 8.380 nan 0.000 0.529 35 I N -2.121 118.532 120.570 0.139 0.000 3.145 35 I HA 0.680 4.852 4.170 0.004 0.000 0.313 35 I C -0.703 175.457 176.117 0.072 0.000 1.122 35 I CA -1.404 59.967 61.300 0.120 0.000 0.987 35 I CB 1.941 40.054 38.000 0.188 0.000 1.236 35 I HN -0.095 nan 8.210 nan 0.000 0.453 36 K N 3.191 123.628 120.400 0.063 0.000 2.559 36 K HA 0.485 4.807 4.320 0.004 0.000 0.249 36 K C -1.769 174.852 176.600 0.034 0.000 0.958 36 K CA -0.508 55.800 56.287 0.034 0.000 0.901 36 K CB 1.275 33.795 32.500 0.034 0.000 1.124 36 K HN 0.698 nan 8.250 nan 0.000 0.437 37 L N 4.163 125.389 121.223 0.005 0.000 2.313 37 L HA 0.406 4.748 4.340 0.004 0.000 0.282 37 L C -0.897 175.975 176.870 0.004 0.000 1.092 37 L CA 0.561 55.401 54.840 0.000 0.000 0.831 37 L CB 0.239 42.269 42.059 -0.049 0.000 1.159 37 L HN 0.600 nan 8.230 nan 0.000 0.442 38 K N 6.584 126.993 120.400 0.016 0.000 2.367 38 K HA 0.419 4.742 4.320 0.004 0.000 0.263 38 K C -1.086 175.524 176.600 0.015 0.000 1.000 38 K CA -0.522 55.774 56.287 0.015 0.000 0.891 38 K CB 1.192 33.699 32.500 0.012 0.000 1.117 38 K HN 0.580 nan 8.250 nan 0.000 0.443 39 L N 4.533 125.801 121.223 0.075 0.000 2.315 39 L HA 0.239 4.581 4.340 0.004 0.000 0.283 39 L C 0.300 177.290 176.870 0.200 0.000 1.089 39 L CA -0.348 54.617 54.840 0.207 0.000 0.833 39 L CB 0.176 42.408 42.059 0.287 0.000 1.170 39 L HN 0.305 nan 8.230 nan 0.000 0.442 40 R N 4.150 124.735 120.500 0.140 0.000 2.287 40 R HA 0.345 4.687 4.340 0.004 0.000 0.316 40 R C -2.553 173.702 176.300 -0.075 0.000 1.050 40 R CA -2.359 53.712 56.100 -0.049 0.000 0.983 40 R CB 0.802 30.776 30.300 -0.544 0.000 1.140 40 R HN 0.236 nan 8.270 nan 0.000 0.528 41 P HA 0.080 nan 4.420 nan 0.000 0.266 41 P C -0.745 176.420 177.300 -0.224 0.000 1.215 41 P CA 0.298 63.071 63.100 -0.545 0.000 0.763 41 P CB 0.996 32.495 31.700 -0.335 0.000 0.806 42 A N 4.063 126.759 122.820 -0.207 0.000 2.435 42 A HA 0.694 5.016 4.320 0.004 0.000 0.296 42 A C -1.352 176.215 177.584 -0.028 0.000 1.147 42 A CA -0.832 51.207 52.037 0.005 0.000 0.775 42 A CB 1.188 20.294 19.000 0.176 0.000 1.340 42 A HN 0.505 nan 8.150 nan 0.000 0.427 43 L N 2.066 123.298 121.223 0.014 0.000 2.280 43 L HA 0.249 4.591 4.340 0.004 0.000 0.287 43 L C 0.897 177.800 176.870 0.054 0.000 1.023 43 L CA -0.668 54.185 54.840 0.021 0.000 0.819 43 L CB 1.492 43.562 42.059 0.017 0.000 1.212 43 L HN 0.953 nan 8.230 nan 0.000 0.420 44 L N 5.322 126.596 121.223 0.084 0.000 2.043 44 L HA -0.182 4.160 4.340 0.004 0.000 0.212 44 L C 2.367 179.294 176.870 0.096 0.000 1.075 44 L CA 2.574 57.484 54.840 0.117 0.000 0.752 44 L CB -0.447 41.713 42.059 0.167 0.000 0.891 44 L HN 0.775 nan 8.230 nan 0.000 0.432 45 A N -0.513 122.356 122.820 0.082 0.000 1.908 45 A HA -0.132 4.190 4.320 0.004 0.000 0.218 45 A C 2.335 179.950 177.584 0.050 0.000 1.181 45 A CA 1.659 53.736 52.037 0.066 0.000 0.627 45 A CB -1.651 17.382 19.000 0.054 0.000 0.818 45 A HN 0.552 nan 8.150 nan 0.000 0.445 46 G N -0.861 107.965 108.800 0.042 0.000 2.498 46 G HA2 -0.053 3.909 3.960 0.004 0.000 0.219 46 G HA3 -0.053 3.909 3.960 0.004 0.000 0.219 46 G C 1.387 176.304 174.900 0.028 0.000 1.119 46 G CA 1.123 46.241 45.100 0.030 0.000 0.766 46 G HN 0.486 nan 8.290 nan 0.000 0.552 47 I N -0.184 120.410 120.570 0.040 0.000 2.499 47 I HA 0.033 4.205 4.170 0.004 0.000 0.243 47 I C 2.703 178.850 176.117 0.051 0.000 1.085 47 I CA 0.221 61.542 61.300 0.036 0.000 1.422 47 I CB -0.081 37.941 38.000 0.036 0.000 1.165 47 I HN -0.013 nan 8.210 nan 0.000 0.440 48 M N 1.062 120.703 119.600 0.069 0.000 2.113 48 M HA -0.327 4.155 4.480 0.004 0.000 0.255 48 M C 2.326 178.657 176.300 0.052 0.000 1.073 48 M CA 2.008 57.352 55.300 0.074 0.000 1.091 48 M CB -1.437 31.213 32.600 0.084 0.000 1.309 48 M HN 0.256 nan 8.290 nan 0.000 0.407 49 K N 0.427 120.853 120.400 0.043 0.000 1.987 49 K HA -0.275 4.047 4.320 0.004 0.000 0.216 49 K C 1.698 178.312 176.600 0.023 0.000 1.051 49 K CA 2.487 58.792 56.287 0.030 0.000 0.942 49 K CB -0.548 31.968 32.500 0.026 0.000 0.722 49 K HN 0.265 nan 8.250 nan 0.000 0.444 50 D N 0.628 121.041 120.400 0.022 0.000 2.108 50 D HA -0.216 4.426 4.640 0.004 0.000 0.190 50 D C 1.906 178.217 176.300 0.018 0.000 0.995 50 D CA 2.815 56.825 54.000 0.016 0.000 0.834 50 D CB -0.273 40.533 40.800 0.011 0.000 0.967 50 D HN 0.476 nan 8.370 nan 0.000 0.446 51 S N -1.376 114.343 115.700 0.032 0.000 2.534 51 S HA -0.034 4.439 4.470 0.004 0.000 0.217 51 S C 1.934 176.542 174.600 0.013 0.000 1.097 51 S CA 1.399 59.622 58.200 0.038 0.000 1.288 51 S CB -1.028 62.227 63.200 0.091 0.000 1.109 51 S HN 0.447 nan 8.310 nan 0.000 0.398 52 G N -0.122 108.685 108.800 0.011 0.000 3.738 52 G HA2 0.405 4.367 3.960 0.004 0.000 0.241 52 G HA3 0.405 4.367 3.960 0.004 0.000 0.241 52 G C 0.151 175.052 174.900 0.001 0.000 1.068 52 G CA 0.374 45.467 45.100 -0.012 0.000 0.899 52 G HN 0.755 nan 8.290 nan 0.000 0.519 53 N N -0.079 118.635 118.700 0.024 0.000 1.324 53 N HA -0.261 4.481 4.740 0.004 0.000 0.111 53 N C -0.434 175.098 175.510 0.037 0.000 0.839 53 N CA 1.654 54.725 53.050 0.036 0.000 0.856 53 N CB -0.633 37.870 38.487 0.026 0.000 0.936 53 N HN 0.335 nan 8.380 nan 0.000 0.657 54 Q N -2.522 117.301 119.800 0.037 0.000 2.389 54 Q HA -0.096 4.246 4.340 0.004 0.000 0.320 54 Q C -2.406 173.633 176.000 0.065 0.000 1.284 54 Q CA 0.954 56.779 55.803 0.037 0.000 0.829 54 Q CB -1.763 26.984 28.738 0.016 0.000 0.948 54 Q HN 0.683 nan 8.270 nan 0.000 0.310 55 P HA 0.148 nan 4.420 nan 0.000 0.274 55 P C -1.647 175.719 177.300 0.111 0.000 1.237 55 P CA -1.139 62.035 63.100 0.122 0.000 0.793 55 P CB 0.333 32.110 31.700 0.128 0.000 0.977 56 P HA -0.063 nan 4.420 nan 0.000 0.239 56 P C 1.021 178.364 177.300 0.072 0.000 1.184 56 P CA 0.721 63.910 63.100 0.150 0.000 0.760 56 P CB -0.231 31.614 31.700 0.241 0.000 0.884 57 A N -0.077 122.738 122.820 -0.009 0.000 2.016 57 A HA 0.024 4.346 4.320 0.004 0.000 0.217 57 A C 2.123 179.646 177.584 -0.103 0.000 1.162 57 A CA 0.538 52.458 52.037 -0.196 0.000 0.662 57 A CB -1.046 17.724 19.000 -0.384 0.000 0.812 57 A HN 0.084 nan 8.150 nan 0.000 0.450 58 M N 0.005 119.586 119.600 -0.033 0.000 2.706 58 M HA -0.039 4.443 4.480 0.004 0.000 0.251 58 M C -0.456 175.844 176.300 0.000 0.000 1.070 58 M CA 0.679 55.970 55.300 -0.015 0.000 1.073 58 M CB -0.129 32.472 32.600 0.003 0.000 1.449 58 M HN 0.082 nan 8.290 nan 0.000 0.531 59 V N 1.671 121.590 119.914 0.009 0.000 2.325 59 V HA 0.150 4.272 4.120 0.004 0.000 0.280 59 V C -1.475 174.648 176.094 0.048 0.000 1.016 59 V CA -1.208 61.120 62.300 0.048 0.000 0.818 59 V CB 1.054 32.916 31.823 0.066 0.000 1.019 59 V HN 0.052 nan 8.190 nan 0.000 0.434 60 P HA -0.214 nan 4.420 nan 0.000 0.216 60 P C 1.009 178.287 177.300 -0.037 0.000 1.154 60 P CA 1.714 64.789 63.100 -0.040 0.000 0.865 60 P CB 0.322 31.970 31.700 -0.086 0.000 0.789 61 H N -0.907 118.185 119.070 0.037 0.000 2.495 61 H HA 0.054 4.612 4.556 0.004 0.000 0.287 61 H C 2.246 177.647 175.328 0.122 0.000 1.033 61 H CA 0.978 57.069 56.048 0.071 0.000 1.307 61 H CB -0.218 29.573 29.762 0.048 0.000 1.401 61 H HN 0.100 nan 8.280 nan 0.000 0.555 62 K N 0.045 120.571 120.400 0.209 0.000 2.007 62 K HA -0.035 4.287 4.320 0.004 0.000 0.206 62 K C 2.433 179.179 176.600 0.244 0.000 1.047 62 K CA 1.106 57.521 56.287 0.214 0.000 0.937 62 K CB -0.505 32.083 32.500 0.147 0.000 0.718 62 K HN 0.411 nan 8.250 nan 0.000 0.438 63 G N 1.245 110.110 108.800 0.109 0.000 2.422 63 G HA2 -0.272 3.690 3.960 0.004 0.000 0.218 63 G HA3 -0.272 3.690 3.960 0.004 0.000 0.218 63 G C 1.399 176.402 174.900 0.172 0.000 1.146 63 G CA 0.624 45.756 45.100 0.053 0.000 0.769 63 G HN 0.391 nan 8.290 nan 0.000 0.547 64 Q N -1.106 118.776 119.800 0.136 0.000 2.123 64 Q HA -0.048 4.294 4.340 0.004 0.000 0.199 64 Q C 2.183 178.296 176.000 0.187 0.000 0.966 64 Q CA 1.054 56.943 55.803 0.143 0.000 0.845 64 Q CB -0.316 28.470 28.738 0.079 0.000 0.907 64 Q HN 0.591 nan 8.270 nan 0.000 0.439 65 Y N 1.609 121.994 120.300 0.141 0.000 2.070 65 Y HA -0.284 4.268 4.550 0.003 0.000 0.280 65 Y C 1.893 177.906 175.900 0.188 0.000 1.148 65 Y CA 1.382 59.572 58.100 0.150 0.000 1.125 65 Y CB -0.212 38.336 38.460 0.145 0.000 0.975 65 Y HN 0.020 nan 8.280 nan 0.000 0.492 66 I N 0.451 121.148 120.570 0.211 0.000 2.145 66 I HA -0.354 3.818 4.170 0.004 0.000 0.244 66 I C 2.456 178.653 176.117 0.132 0.000 1.075 66 I CA 1.704 63.147 61.300 0.237 0.000 1.332 66 I CB -1.627 36.663 38.000 0.483 0.000 1.033 66 I HN 0.372 nan 8.210 nan 0.000 0.410 67 L N -0.091 121.257 121.223 0.208 0.000 2.201 67 L HA -0.151 4.191 4.340 0.004 0.000 0.212 67 L C 2.429 179.331 176.870 0.054 0.000 1.105 67 L CA 1.076 56.020 54.840 0.173 0.000 0.775 67 L CB -0.564 41.644 42.059 0.248 0.000 0.913 67 L HN 0.242 nan 8.230 nan 0.000 0.440 68 K N -0.010 120.385 120.400 -0.009 0.000 2.243 68 K HA -0.125 4.198 4.320 0.004 0.000 0.201 68 K C 1.890 178.414 176.600 -0.127 0.000 1.051 68 K CA 0.632 56.889 56.287 -0.050 0.000 0.970 68 K CB 0.187 32.665 32.500 -0.036 0.000 0.755 68 K HN 0.323 nan 8.250 nan 0.000 0.465 69 E N 1.318 121.367 120.200 -0.251 0.000 2.072 69 E HA -0.140 4.212 4.350 0.004 0.000 0.190 69 E C 1.914 178.419 176.600 -0.158 0.000 0.982 69 E CA 0.579 56.816 56.400 -0.271 0.000 0.803 69 E CB 0.189 29.626 29.700 -0.437 0.000 0.755 69 E HN 0.012 nan 8.360 nan 0.000 0.453 70 I N 1.497 121.970 120.570 -0.161 0.000 2.194 70 I HA -0.209 3.963 4.170 0.004 0.000 0.246 70 I C -0.600 175.425 176.117 -0.152 0.000 1.093 70 I CA 1.324 62.495 61.300 -0.215 0.000 1.355 70 I CB -2.230 35.656 38.000 -0.190 0.000 1.046 70 I HN 0.184 nan 8.210 nan 0.000 0.413 71 P HA -0.053 nan 4.420 nan 0.000 0.226 71 P C 2.013 179.283 177.300 -0.050 0.000 1.153 71 P CA 1.074 64.142 63.100 -0.053 0.000 0.777 71 P CB 0.067 31.753 31.700 -0.023 0.000 0.794 72 L N -2.309 118.883 121.223 -0.052 0.000 2.253 72 L HA 0.039 4.381 4.340 0.004 0.000 0.205 72 L C 2.268 179.134 176.870 -0.007 0.000 1.078 72 L CA 0.616 55.444 54.840 -0.021 0.000 0.805 72 L CB -0.851 41.202 42.059 -0.009 0.000 0.963 72 L HN -0.088 nan 8.230 nan 0.000 0.459 73 L N 0.909 122.107 121.223 -0.042 0.000 2.056 73 L HA -0.202 4.140 4.340 0.004 0.000 0.207 73 L C 2.749 179.605 176.870 -0.023 0.000 1.078 73 L CA 1.503 56.331 54.840 -0.019 0.000 0.749 73 L CB -0.475 41.467 42.059 -0.194 0.000 0.901 73 L HN 0.333 nan 8.230 nan 0.000 0.433 74 K N 0.057 120.374 120.400 -0.139 0.000 2.152 74 K HA -0.249 4.073 4.320 0.004 0.000 0.206 74 K C 1.901 178.465 176.600 -0.059 0.000 1.048 74 K CA 1.645 57.836 56.287 -0.160 0.000 0.933 74 K CB -0.224 32.172 32.500 -0.173 0.000 0.721 74 K HN 0.375 nan 8.250 nan 0.000 0.447 75 Q N 0.654 120.441 119.800 -0.022 0.000 2.049 75 Q HA -0.035 4.307 4.340 0.004 0.000 0.198 75 Q C 2.300 178.308 176.000 0.014 0.000 0.971 75 Q CA 1.300 57.097 55.803 -0.010 0.000 0.833 75 Q CB -0.143 28.591 28.738 -0.007 0.000 0.896 75 Q HN 0.374 nan 8.270 nan 0.000 0.434 76 L N -0.176 121.087 121.223 0.067 0.000 1.970 76 L HA -0.190 4.152 4.340 0.004 0.000 0.212 76 L C 2.001 178.881 176.870 0.016 0.000 1.071 76 L CA 1.512 56.388 54.840 0.059 0.000 0.751 76 L CB -0.171 41.980 42.059 0.153 0.000 0.889 76 L HN 0.217 nan 8.230 nan 0.000 0.432 77 F N 0.043 119.928 119.950 -0.108 0.000 2.502 77 F HA -0.068 4.461 4.527 0.004 0.000 0.298 77 F C 1.226 176.917 175.800 -0.181 0.000 1.111 77 F CA 0.346 58.260 58.000 -0.144 0.000 1.445 77 F CB -0.358 38.523 39.000 -0.199 0.000 1.081 77 F HN 0.239 nan 8.300 nan 0.000 0.558 78 Q N 0.122 119.918 119.800 -0.007 0.000 2.459 78 Q HA -0.163 4.179 4.340 0.004 0.000 0.322 78 Q C -1.287 174.635 176.000 -0.130 0.000 1.427 78 Q CA 0.009 55.768 55.803 -0.074 0.000 0.861 78 Q CB -1.608 27.081 28.738 -0.083 0.000 1.137 78 Q HN 0.099 nan 8.270 nan 0.000 0.394 79 V N 1.474 121.257 119.914 -0.219 0.000 2.483 79 V HA 0.302 4.425 4.120 0.004 0.000 0.297 79 V C -1.679 174.188 176.094 -0.377 0.000 1.027 79 V CA -1.283 60.748 62.300 -0.448 0.000 0.855 79 V CB 1.853 33.179 31.823 -0.830 0.000 0.995 79 V HN 0.170 nan 8.190 nan 0.000 0.424 80 P HA 0.071 nan 4.420 nan 0.000 0.237 80 P C -0.190 177.107 177.300 -0.005 0.000 1.701 80 P CA 0.141 63.200 63.100 -0.068 0.000 0.955 80 P CB -0.223 31.499 31.700 0.037 0.000 1.937 81 M N -0.749 118.793 119.600 -0.097 0.000 2.613 81 M HA 0.756 5.238 4.480 0.004 0.000 0.301 81 M C -0.282 176.085 176.300 0.112 0.000 1.205 81 M CA -0.752 54.605 55.300 0.095 0.000 0.950 81 M CB 2.032 34.655 32.600 0.038 0.000 1.585 81 M HN 0.004 nan 8.290 nan 0.000 0.490 82 S N -0.034 115.796 115.700 0.217 0.000 2.543 82 S HA 0.515 4.987 4.470 0.004 0.000 0.274 82 S C -1.072 173.574 174.600 0.077 0.000 1.149 82 S CA -0.966 57.307 58.200 0.122 0.000 0.866 82 S CB 1.293 64.526 63.200 0.056 0.000 1.111 82 S HN 0.684 nan 8.310 nan 0.000 0.457 83 V N 3.521 123.458 119.914 0.038 0.000 2.572 83 V HA 0.309 4.431 4.120 0.004 0.000 0.291 83 V C -1.648 174.322 176.094 -0.206 0.000 1.039 83 V CA -0.840 61.386 62.300 -0.123 0.000 1.055 83 V CB -0.073 31.767 31.823 0.027 0.000 0.969 83 V HN 0.838 nan 8.190 nan 0.000 0.482 84 P HA 0.118 nan 4.420 nan 0.000 0.281 84 P C 0.689 177.947 177.300 -0.070 0.000 1.274 84 P CA -0.405 62.577 63.100 -0.198 0.000 0.794 84 P CB 0.640 32.251 31.700 -0.149 0.000 1.201 85 K N -0.313 120.060 120.400 -0.045 0.000 2.044 85 K HA -0.022 4.301 4.320 0.004 0.000 0.204 85 K C 0.270 176.877 176.600 0.011 0.000 1.049 85 K CA 1.506 57.781 56.287 -0.020 0.000 0.945 85 K CB -0.416 32.062 32.500 -0.036 0.000 0.724 85 K HN 0.437 nan 8.250 nan 0.000 0.440 86 D N -0.448 119.951 120.400 -0.001 0.000 2.429 86 D HA 0.052 4.694 4.640 0.004 0.000 0.255 86 D C 0.100 176.428 176.300 0.046 0.000 1.257 86 D CA -0.404 53.619 54.000 0.039 0.000 0.890 86 D CB -0.275 40.531 40.800 0.010 0.000 1.267 86 D HN -0.050 nan 8.370 nan 0.000 0.521 87 F N 2.333 122.216 119.950 -0.111 0.000 2.084 87 F HA 0.013 4.542 4.527 0.003 0.000 0.296 87 F C 1.111 176.841 175.800 -0.117 0.000 1.111 87 F CA 1.207 59.087 58.000 -0.200 0.000 1.224 87 F CB -0.354 38.354 39.000 -0.486 0.000 0.991 87 F HN 0.266 nan 8.300 nan 0.000 0.471 88 F N 0.455 120.253 119.950 -0.253 0.000 2.408 88 F HA 0.067 4.596 4.527 0.003 0.000 0.300 88 F C 2.281 177.974 175.800 -0.179 0.000 1.090 88 F CA 0.839 58.659 58.000 -0.301 0.000 1.427 88 F CB -1.271 37.677 39.000 -0.086 0.000 1.070 88 F HN 0.087 nan 8.300 nan 0.000 0.549 89 G N 0.334 109.159 108.800 0.041 0.000 2.593 89 G HA2 0.018 3.981 3.960 0.004 0.000 0.212 89 G HA3 0.018 3.981 3.960 0.004 0.000 0.212 89 G C 1.239 176.121 174.900 -0.030 0.000 1.934 89 G CA 0.429 45.538 45.100 0.016 0.000 0.861 89 G HN 0.339 nan 8.290 nan 0.000 0.629 90 E N 0.169 120.337 120.200 -0.053 0.000 2.013 90 E HA -0.235 4.117 4.350 0.004 0.000 0.202 90 E C 2.209 178.781 176.600 -0.047 0.000 1.018 90 E CA 1.595 57.945 56.400 -0.084 0.000 0.834 90 E CB -0.710 28.891 29.700 -0.166 0.000 0.770 90 E HN 0.397 nan 8.360 nan 0.000 0.459 91 H N 0.501 119.550 119.070 -0.034 0.000 2.252 91 H HA -0.122 4.436 4.556 0.004 0.000 0.292 91 H C 2.436 177.740 175.328 -0.040 0.000 1.082 91 H CA 1.824 57.872 56.048 0.001 0.000 1.229 91 H CB -0.709 29.127 29.762 0.122 0.000 1.353 91 H HN 0.075 nan 8.280 nan 0.000 0.488 92 V N 0.991 120.866 119.914 -0.064 0.000 2.332 92 V HA -0.242 3.880 4.120 0.004 0.000 0.248 92 V C 2.421 178.502 176.094 -0.021 0.000 1.055 92 V CA 1.991 64.212 62.300 -0.132 0.000 1.038 92 V CB -0.353 31.260 31.823 -0.350 0.000 0.651 92 V HN 0.228 nan 8.190 nan 0.000 0.450 93 K N 0.171 120.560 120.400 -0.017 0.000 2.062 93 K HA -0.027 4.295 4.320 0.004 0.000 0.205 93 K C 2.138 178.746 176.600 0.014 0.000 1.051 93 K CA 1.040 57.328 56.287 0.002 0.000 0.941 93 K CB -0.366 32.132 32.500 -0.004 0.000 0.719 93 K HN 0.330 nan 8.250 nan 0.000 0.440 94 K N -0.337 120.076 120.400 0.022 0.000 2.009 94 K HA -0.041 4.281 4.320 0.004 0.000 0.210 94 K C 0.908 177.531 176.600 0.040 0.000 1.049 94 K CA 1.377 57.682 56.287 0.030 0.000 0.929 94 K CB -0.340 32.187 32.500 0.045 0.000 0.714 94 K HN 0.361 nan 8.250 nan 0.000 0.440 95 G N -0.756 108.080 108.800 0.061 0.000 2.498 95 G HA2 -0.181 3.781 3.960 0.004 0.000 0.651 95 G HA3 -0.181 3.781 3.960 0.004 0.000 0.651 95 G C 0.093 175.026 174.900 0.055 0.000 1.284 95 G CA -0.048 45.084 45.100 0.054 0.000 0.950 95 G HN 0.154 nan 8.290 nan 0.000 0.511 96 T N -3.144 111.432 114.554 0.037 0.000 3.328 96 T HA 0.402 4.755 4.350 0.004 0.000 0.305 96 T C 1.866 176.565 174.700 -0.002 0.000 0.939 96 T CA 1.284 63.391 62.100 0.011 0.000 0.950 96 T CB 0.328 69.201 68.868 0.007 0.000 1.182 96 T HN 1.264 nan 8.240 nan 0.000 0.545 97 V N 2.491 122.410 119.914 0.008 0.000 2.380 97 V HA -0.213 3.909 4.120 0.004 0.000 0.251 97 V C 2.577 178.675 176.094 0.006 0.000 1.063 97 V CA 2.013 64.316 62.300 0.005 0.000 1.055 97 V CB -0.766 31.062 31.823 0.010 0.000 0.657 97 V HN 0.501 nan 8.190 nan 0.000 0.455 98 N N 0.531 119.233 118.700 0.003 0.000 2.142 98 N HA -0.063 4.679 4.740 0.004 0.000 0.186 98 N C 1.917 177.443 175.510 0.026 0.000 1.023 98 N CA 1.654 54.707 53.050 0.006 0.000 0.852 98 N CB -0.517 37.961 38.487 -0.017 0.000 0.998 98 N HN 0.504 nan 8.380 nan 0.000 0.424 99 A N 0.997 123.818 122.820 0.001 0.000 1.898 99 A HA -0.065 4.257 4.320 0.004 0.000 0.216 99 A C 2.040 179.636 177.584 0.021 0.000 1.181 99 A CA 1.233 53.274 52.037 0.007 0.000 0.620 99 A CB -0.275 18.688 19.000 -0.062 0.000 0.819 99 A HN 0.090 nan 8.150 nan 0.000 0.442 100 M N -0.613 118.970 119.600 -0.028 0.000 2.394 100 M HA 0.024 4.506 4.480 0.004 0.000 0.264 100 M C 2.011 178.293 176.300 -0.030 0.000 1.073 100 M CA 1.027 56.287 55.300 -0.067 0.000 1.111 100 M CB -1.143 31.409 32.600 -0.080 0.000 1.401 100 M HN 0.400 nan 8.290 nan 0.000 0.448 101 R N -1.263 119.249 120.500 0.021 0.000 2.080 101 R HA -0.037 4.305 4.340 0.004 0.000 0.222 101 R C 2.112 178.455 176.300 0.071 0.000 1.107 101 R CA 0.863 56.982 56.100 0.033 0.000 0.980 101 R CB -0.400 29.925 30.300 0.041 0.000 0.879 101 R HN 0.215 nan 8.270 nan 0.000 0.439 102 F N 1.869 121.791 119.950 -0.046 0.000 2.102 102 F HA -0.151 4.379 4.527 0.004 0.000 0.298 102 F C 1.855 177.635 175.800 -0.033 0.000 1.105 102 F CA 1.405 59.384 58.000 -0.036 0.000 1.239 102 F CB -0.305 38.670 39.000 -0.042 0.000 0.991 102 F HN -0.104 nan 8.300 nan 0.000 0.474 103 L N -0.579 120.592 121.223 -0.088 0.000 2.131 103 L HA -0.241 4.101 4.340 0.004 0.000 0.210 103 L C 2.308 179.083 176.870 -0.158 0.000 1.092 103 L CA 1.744 56.482 54.840 -0.171 0.000 0.759 103 L CB -1.083 40.917 42.059 -0.099 0.000 0.903 103 L HN 0.173 nan 8.230 nan 0.000 0.435 104 T N -0.196 114.292 114.554 -0.110 0.000 2.708 104 T HA -0.169 4.183 4.350 0.004 0.000 0.266 104 T C 2.011 176.655 174.700 -0.093 0.000 1.037 104 T CA 1.330 63.383 62.100 -0.079 0.000 1.146 104 T CB -0.203 68.638 68.868 -0.044 0.000 0.865 104 T HN 0.460 nan 8.240 nan 0.000 0.435 105 A N 1.018 123.763 122.820 -0.126 0.000 1.902 105 A HA -0.057 4.265 4.320 0.004 0.000 0.217 105 A C 2.581 180.061 177.584 -0.173 0.000 1.181 105 A CA 1.359 53.323 52.037 -0.122 0.000 0.623 105 A CB -1.075 17.861 19.000 -0.107 0.000 0.818 105 A HN 0.349 nan 8.150 nan 0.000 0.443 106 V N 1.091 120.813 119.914 -0.320 0.000 2.392 106 V HA -0.274 3.848 4.120 0.004 0.000 0.249 106 V C 3.013 179.031 176.094 -0.126 0.000 1.059 106 V CA 2.457 64.588 62.300 -0.282 0.000 1.051 106 V CB -0.961 30.628 31.823 -0.390 0.000 0.658 106 V HN 0.843 nan 8.190 nan 0.000 0.455 107 S N -0.677 114.969 115.700 -0.090 0.000 2.402 107 S HA -0.170 4.302 4.470 0.004 0.000 0.229 107 S C 1.921 176.509 174.600 -0.021 0.000 1.021 107 S CA 1.593 59.776 58.200 -0.029 0.000 0.974 107 S CB -0.434 62.763 63.200 -0.004 0.000 0.800 107 S HN 0.526 nan 8.310 nan 0.000 0.484 108 M N 0.917 120.498 119.600 -0.031 0.000 2.200 108 M HA 0.067 4.549 4.480 0.004 0.000 0.265 108 M C 2.184 178.479 176.300 -0.008 0.000 1.066 108 M CA 1.528 56.820 55.300 -0.013 0.000 1.127 108 M CB -0.122 32.471 32.600 -0.011 0.000 1.379 108 M HN 0.410 nan 8.290 nan 0.000 0.420 109 E N -1.300 118.890 120.200 -0.017 0.000 2.399 109 E HA 0.060 4.412 4.350 0.004 0.000 0.205 109 E C 0.539 177.131 176.600 -0.013 0.000 0.906 109 E CA 0.186 56.584 56.400 -0.003 0.000 0.998 109 E CB 0.689 30.401 29.700 0.021 0.000 1.002 109 E HN 0.292 nan 8.360 nan 0.000 0.501 110 Q N 0.834 120.616 119.800 -0.030 0.000 2.462 110 Q HA 0.145 4.487 4.340 0.004 0.000 0.395 110 Q C -2.049 173.941 176.000 -0.017 0.000 0.911 110 Q CA -1.341 54.448 55.803 -0.024 0.000 1.112 110 Q CB 1.169 29.887 28.738 -0.033 0.000 1.350 110 Q HN 0.185 nan 8.270 nan 0.000 0.407 111 P HA -0.220 nan 4.420 nan 0.000 0.218 111 P C 0.742 178.055 177.300 0.021 0.000 1.154 111 P CA 1.420 64.525 63.100 0.009 0.000 0.872 111 P CB 0.338 32.046 31.700 0.012 0.000 0.790 112 E N -1.134 119.077 120.200 0.018 0.000 2.333 112 E HA -0.091 4.261 4.350 0.004 0.000 0.198 112 E C 1.746 178.368 176.600 0.037 0.000 1.007 112 E CA 0.804 57.220 56.400 0.028 0.000 0.845 112 E CB -0.328 29.386 29.700 0.023 0.000 0.766 112 E HN 0.331 nan 8.360 nan 0.000 0.507 113 M N 0.082 119.700 119.600 0.029 0.000 2.441 113 M HA 0.092 4.574 4.480 0.004 0.000 0.244 113 M C 2.056 178.388 176.300 0.054 0.000 1.122 113 M CA 0.039 55.362 55.300 0.039 0.000 1.041 113 M CB -0.319 32.293 32.600 0.021 0.000 1.438 113 M HN 0.134 nan 8.290 nan 0.000 0.484 114 L N 0.486 121.743 121.223 0.055 0.000 1.991 114 L HA -0.321 4.021 4.340 0.004 0.000 0.221 114 L C 2.432 179.408 176.870 0.177 0.000 1.079 114 L CA 2.022 56.920 54.840 0.097 0.000 0.778 114 L CB -0.378 41.757 42.059 0.126 0.000 0.893 114 L HN 0.393 nan 8.230 nan 0.000 0.437 115 E N -0.030 120.292 120.200 0.203 0.000 2.012 115 E HA -0.273 4.079 4.350 0.004 0.000 0.197 115 E C 2.181 178.980 176.600 0.332 0.000 1.007 115 E CA 1.604 58.204 56.400 0.333 0.000 0.816 115 E CB 0.021 29.836 29.700 0.192 0.000 0.762 115 E HN 0.378 nan 8.360 nan 0.000 0.451 116 K N 0.103 120.628 120.400 0.207 0.000 2.063 116 K HA -0.148 4.174 4.320 0.004 0.000 0.208 116 K C 2.264 178.944 176.600 0.134 0.000 1.048 116 K CA 1.454 57.846 56.287 0.174 0.000 0.928 116 K CB -0.209 32.365 32.500 0.122 0.000 0.713 116 K HN 0.130 nan 8.250 nan 0.000 0.442 117 V N 1.436 121.413 119.914 0.106 0.000 2.307 117 V HA -0.231 3.891 4.120 0.004 0.000 0.245 117 V C 2.283 178.384 176.094 0.012 0.000 1.045 117 V CA 1.833 64.181 62.300 0.080 0.000 1.024 117 V CB -0.466 31.407 31.823 0.084 0.000 0.651 117 V HN 0.265 nan 8.190 nan 0.000 0.449 118 S N -0.209 115.483 115.700 -0.013 0.000 2.365 118 S HA -0.313 4.160 4.470 0.004 0.000 0.225 118 S C 2.100 176.542 174.600 -0.263 0.000 1.039 118 S CA 2.169 60.220 58.200 -0.248 0.000 1.033 118 S CB -0.490 62.548 63.200 -0.270 0.000 0.887 118 S HN 0.576 nan 8.310 nan 0.000 0.447 119 R N 1.078 121.588 120.500 0.017 0.000 2.105 119 R HA -0.112 4.230 4.340 0.004 0.000 0.239 119 R C 1.930 178.234 176.300 0.007 0.000 1.135 119 R CA 1.305 57.483 56.100 0.129 0.000 0.967 119 R CB -0.089 30.419 30.300 0.347 0.000 0.861 119 R HN 0.253 nan 8.270 nan 0.000 0.442 120 E N 0.673 120.875 120.200 0.003 0.000 2.107 120 E HA -0.139 4.214 4.350 0.004 0.000 0.191 120 E C 2.083 178.626 176.600 -0.094 0.000 0.982 120 E CA 0.849 57.242 56.400 -0.011 0.000 0.809 120 E CB -0.152 29.564 29.700 0.025 0.000 0.756 120 E HN 0.408 nan 8.360 nan 0.000 0.459 121 L N -0.461 120.661 121.223 -0.168 0.000 2.046 121 L HA -0.168 4.174 4.340 0.004 0.000 0.208 121 L C 2.518 179.205 176.870 -0.305 0.000 1.077 121 L CA 1.026 55.724 54.840 -0.236 0.000 0.747 121 L CB -0.372 41.501 42.059 -0.310 0.000 0.896 121 L HN 0.244 nan 8.230 nan 0.000 0.432 122 W N -0.587 120.398 121.300 -0.526 0.000 2.402 122 W HA -0.146 4.516 4.660 0.004 0.000 0.286 122 W C 2.528 178.612 176.519 -0.725 0.000 1.221 122 W CA 0.739 57.566 57.345 -0.862 0.000 1.257 122 W CB -0.347 27.882 29.460 -2.051 0.000 1.120 122 W HN 0.194 nan 8.180 nan 0.000 0.551 123 M N -0.212 119.220 119.600 -0.279 0.000 2.202 123 M HA -0.171 4.312 4.480 0.004 0.000 0.262 123 M C 1.911 178.212 176.300 0.003 0.000 1.063 123 M CA 1.448 56.730 55.300 -0.030 0.000 1.097 123 M CB -1.161 31.471 32.600 0.054 0.000 1.382 123 M HN 0.030 nan 8.290 nan 0.000 0.413 124 R N -0.243 120.224 120.500 -0.054 0.000 2.054 124 R HA -0.004 4.338 4.340 0.004 0.000 0.223 124 R C 2.273 178.534 176.300 -0.065 0.000 1.176 124 R CA 1.243 57.317 56.100 -0.043 0.000 0.934 124 R CB -0.641 29.622 30.300 -0.061 0.000 0.828 124 R HN 0.286 nan 8.270 nan 0.000 0.441 125 I N -0.472 120.018 120.570 -0.135 0.000 2.208 125 I HA -0.252 3.921 4.170 0.004 0.000 0.245 125 I C 1.016 176.918 176.117 -0.357 0.000 1.097 125 I CA 1.673 62.788 61.300 -0.309 0.000 1.363 125 I CB 0.047 37.800 38.000 -0.413 0.000 1.051 125 I HN 0.282 nan 8.210 nan 0.000 0.413 126 W N -0.460 120.768 121.300 -0.119 0.000 3.220 126 W HA 0.178 4.841 4.660 0.005 0.000 0.328 126 W C 2.378 178.972 176.519 0.125 0.000 1.205 126 W CA 0.252 57.583 57.345 -0.024 0.000 1.773 126 W CB 0.557 30.058 29.460 0.069 0.000 1.086 126 W HN 0.058 nan 8.180 nan 0.000 0.622 127 S N -0.470 115.387 115.700 0.263 0.000 2.741 127 S HA 0.174 4.646 4.470 0.004 0.000 0.245 127 S C 1.513 176.180 174.600 0.112 0.000 1.083 127 S CA 0.224 58.578 58.200 0.255 0.000 0.873 127 S CB 0.159 63.555 63.200 0.327 0.000 0.814 127 S HN 0.113 nan 8.310 nan 0.000 0.476 128 R N 0.786 121.322 120.500 0.060 0.000 2.508 128 R HA 0.227 4.570 4.340 0.004 0.000 0.300 128 R C -0.431 175.873 176.300 0.007 0.000 0.970 128 R CA 0.492 56.610 56.100 0.031 0.000 1.102 128 R CB 0.375 30.694 30.300 0.032 0.000 1.246 128 R HN 0.283 nan 8.270 nan 0.000 0.539 129 D N 2.347 122.737 120.400 -0.018 0.000 2.737 129 D HA -0.184 4.458 4.640 0.004 0.000 0.233 129 D C -0.756 175.585 176.300 0.069 0.000 1.155 129 D CA 1.137 55.144 54.000 0.011 0.000 0.667 129 D CB -0.682 40.107 40.800 -0.020 0.000 1.060 129 D HN 0.421 nan 8.370 nan 0.000 0.427 130 E N -0.101 120.126 120.200 0.046 0.000 2.280 130 E HA 0.393 4.746 4.350 0.004 0.000 0.261 130 E C 0.066 176.728 176.600 0.103 0.000 1.088 130 E CA -0.842 55.584 56.400 0.045 0.000 0.915 130 E CB 0.689 30.395 29.700 0.011 0.000 1.141 130 E HN 0.328 nan 8.360 nan 0.000 0.433 131 D N 0.380 120.824 120.400 0.074 0.000 2.313 131 D HA 0.188 4.830 4.640 0.004 0.000 0.247 131 D C -0.119 176.198 176.300 0.027 0.000 1.094 131 D CA -0.314 53.743 54.000 0.097 0.000 0.925 131 D CB 0.554 41.373 40.800 0.032 0.000 1.188 131 D HN 0.479 nan 8.370 nan 0.000 0.430 132 I N -0.073 120.509 120.570 0.020 0.000 2.944 132 I HA 0.285 4.458 4.170 0.004 0.000 0.330 132 I C 0.176 176.272 176.117 -0.035 0.000 1.482 132 I CA -0.557 60.719 61.300 -0.040 0.000 0.880 132 I CB 0.762 38.714 38.000 -0.080 0.000 1.728 132 I HN 0.307 nan 8.210 nan 0.000 0.561 133 T N -0.112 114.430 114.554 -0.020 0.000 2.987 133 T HA 0.282 4.634 4.350 0.004 0.000 0.248 133 T C 0.567 175.243 174.700 -0.041 0.000 0.997 133 T CA 0.549 62.637 62.100 -0.020 0.000 1.013 133 T CB 0.220 69.091 68.868 0.004 0.000 1.077 133 T HN 0.478 nan 8.240 nan 0.000 0.483 134 E N 1.701 121.874 120.200 -0.046 0.000 2.229 134 E HA 0.328 4.680 4.350 0.004 0.000 0.283 134 E C 0.812 177.360 176.600 -0.086 0.000 1.030 134 E CA -0.346 56.021 56.400 -0.055 0.000 0.836 134 E CB 1.361 31.035 29.700 -0.044 0.000 1.068 134 E HN 0.156 nan 8.360 nan 0.000 0.401 135 S N 2.921 118.566 115.700 -0.092 0.000 2.401 135 S HA -0.284 4.189 4.470 0.004 0.000 0.236 135 S C 1.672 176.187 174.600 -0.142 0.000 1.058 135 S CA 1.378 59.501 58.200 -0.130 0.000 1.151 135 S CB -0.172 62.970 63.200 -0.097 0.000 1.049 135 S HN 0.570 nan 8.310 nan 0.000 0.432 136 Q N 0.938 120.680 119.800 -0.097 0.000 2.308 136 Q HA -0.055 4.287 4.340 0.004 0.000 0.209 136 Q C 1.709 177.653 176.000 -0.093 0.000 0.985 136 Q CA 1.112 56.863 55.803 -0.086 0.000 0.881 136 Q CB -0.784 27.920 28.738 -0.056 0.000 0.917 136 Q HN 0.687 nan 8.270 nan 0.000 0.443 137 N N -0.184 118.458 118.700 -0.096 0.000 2.207 137 N HA 0.027 4.769 4.740 0.004 0.000 0.182 137 N C 1.910 177.343 175.510 -0.127 0.000 1.020 137 N CA 0.370 53.367 53.050 -0.088 0.000 0.858 137 N CB 0.072 38.519 38.487 -0.067 0.000 0.991 137 N HN 0.144 nan 8.380 nan 0.000 0.427 138 I N 0.986 121.441 120.570 -0.191 0.000 2.179 138 I HA -0.238 3.934 4.170 0.004 0.000 0.242 138 I C 2.308 178.211 176.117 -0.356 0.000 1.088 138 I CA 0.757 61.876 61.300 -0.303 0.000 1.357 138 I CB -0.194 37.533 38.000 -0.455 0.000 1.051 138 I HN 0.192 nan 8.210 nan 0.000 0.409 139 L N 0.227 121.254 121.223 -0.328 0.000 2.042 139 L HA -0.226 4.116 4.340 0.004 0.000 0.210 139 L C 2.555 179.359 176.870 -0.110 0.000 1.076 139 L CA 1.948 56.649 54.840 -0.232 0.000 0.749 139 L CB -0.811 41.152 42.059 -0.161 0.000 0.893 139 L HN 0.085 nan 8.230 nan 0.000 0.432 140 S N -1.008 114.637 115.700 -0.092 0.000 2.382 140 S HA -0.131 4.342 4.470 0.004 0.000 0.228 140 S C 2.086 176.668 174.600 -0.030 0.000 1.027 140 S CA 1.095 59.267 58.200 -0.047 0.000 0.991 140 S CB -0.406 62.769 63.200 -0.042 0.000 0.823 140 S HN 0.714 nan 8.310 nan 0.000 0.469 141 A N 1.186 123.977 122.820 -0.048 0.000 1.873 141 A HA 0.215 4.537 4.320 0.004 0.000 0.215 141 A C 2.412 180.019 177.584 0.039 0.000 1.186 141 A CA 1.707 53.736 52.037 -0.014 0.000 0.616 141 A CB -1.293 17.685 19.000 -0.035 0.000 0.823 141 A HN 0.644 nan 8.150 nan 0.000 0.442 142 A N 0.084 122.944 122.820 0.066 0.000 1.908 142 A HA -0.205 4.117 4.320 0.004 0.000 0.218 142 A C 1.897 179.541 177.584 0.100 0.000 1.181 142 A CA 1.760 53.897 52.037 0.166 0.000 0.627 142 A CB -0.582 18.609 19.000 0.319 0.000 0.818 142 A HN 0.661 nan 8.150 nan 0.000 0.445 143 E N -0.252 119.982 120.200 0.057 0.000 2.077 143 E HA -0.164 4.188 4.350 0.004 0.000 0.193 143 E C 1.992 178.617 176.600 0.041 0.000 0.989 143 E CA 1.145 57.572 56.400 0.045 0.000 0.800 143 E CB -0.161 29.553 29.700 0.024 0.000 0.746 143 E HN 0.501 nan 8.360 nan 0.000 0.452 144 K N 0.429 120.851 120.400 0.036 0.000 2.209 144 K HA -0.052 4.270 4.320 0.004 0.000 0.204 144 K C 1.965 178.595 176.600 0.050 0.000 1.048 144 K CA 0.887 57.197 56.287 0.038 0.000 0.940 144 K CB -0.022 32.498 32.500 0.034 0.000 0.729 144 K HN 0.046 nan 8.250 nan 0.000 0.451 145 A N 0.212 123.069 122.820 0.061 0.000 2.239 145 A HA 0.094 4.416 4.320 0.004 0.000 0.209 145 A C 1.334 178.957 177.584 0.065 0.000 1.171 145 A CA 1.154 53.234 52.037 0.072 0.000 0.768 145 A CB -0.254 18.798 19.000 0.086 0.000 0.790 145 A HN 0.438 nan 8.150 nan 0.000 0.478 146 G N -1.970 106.864 108.800 0.056 0.000 2.159 146 G HA2 -0.232 3.730 3.960 0.004 0.000 0.227 146 G HA3 -0.232 3.730 3.960 0.004 0.000 0.227 146 G C 0.175 175.104 174.900 0.048 0.000 0.986 146 G CA 0.201 45.329 45.100 0.047 0.000 0.651 146 G HN 0.612 nan 8.290 nan 0.000 0.523 147 M N 1.729 121.366 119.600 0.062 0.000 2.216 147 M HA 0.692 5.174 4.480 0.004 0.000 0.356 147 M C 0.841 177.176 176.300 0.059 0.000 1.205 147 M CA 0.072 55.411 55.300 0.066 0.000 1.122 147 M CB 0.902 33.562 32.600 0.100 0.000 1.571 147 M HN 0.707 nan 8.290 nan 0.000 0.464 148 A N 3.976 126.825 122.820 0.047 0.000 2.462 148 A HA 0.227 4.549 4.320 0.004 0.000 0.243 148 A C 1.032 178.645 177.584 0.049 0.000 1.076 148 A CA -0.188 51.871 52.037 0.038 0.000 0.773 148 A CB 0.015 19.030 19.000 0.024 0.000 1.010 148 A HN 1.025 nan 8.150 nan 0.000 0.493 149 T N 2.538 117.116 114.554 0.040 0.000 2.624 149 T HA -0.254 4.098 4.350 0.004 0.000 0.268 149 T C 2.218 176.951 174.700 0.054 0.000 1.041 149 T CA 2.444 64.569 62.100 0.041 0.000 1.159 149 T CB -0.468 68.415 68.868 0.025 0.000 0.863 149 T HN 0.946 nan 8.240 nan 0.000 0.434 150 A N 1.079 123.927 122.820 0.046 0.000 1.908 150 A HA -0.193 4.129 4.320 0.004 0.000 0.218 150 A C 2.291 179.927 177.584 0.086 0.000 1.181 150 A CA 2.162 54.233 52.037 0.057 0.000 0.627 150 A CB -0.813 18.207 19.000 0.033 0.000 0.818 150 A HN 0.498 nan 8.150 nan 0.000 0.445 151 Q N -0.095 119.742 119.800 0.061 0.000 2.084 151 Q HA -0.019 4.323 4.340 0.004 0.000 0.202 151 Q C 2.022 178.122 176.000 0.167 0.000 0.978 151 Q CA 2.258 58.101 55.803 0.068 0.000 0.844 151 Q CB -0.613 28.142 28.738 0.027 0.000 0.898 151 Q HN 0.534 nan 8.270 nan 0.000 0.426 152 A N 0.066 122.989 122.820 0.172 0.000 1.877 152 A HA -0.253 4.069 4.320 0.004 0.000 0.216 152 A C 2.115 179.848 177.584 0.249 0.000 1.186 152 A CA 1.836 54.036 52.037 0.271 0.000 0.620 152 A CB -0.923 18.189 19.000 0.187 0.000 0.822 152 A HN 0.505 nan 8.150 nan 0.000 0.443 153 Q N -0.637 119.251 119.800 0.146 0.000 2.124 153 Q HA -0.218 4.124 4.340 0.004 0.000 0.202 153 Q C 1.958 178.047 176.000 0.148 0.000 0.977 153 Q CA 2.179 58.044 55.803 0.103 0.000 0.850 153 Q CB -0.599 28.180 28.738 0.068 0.000 0.901 153 Q HN 0.835 nan 8.270 nan 0.000 0.429 154 H N -0.330 118.787 119.070 0.079 0.000 2.387 154 H HA -0.080 4.478 4.556 0.004 0.000 0.299 154 H C 1.654 177.035 175.328 0.088 0.000 1.090 154 H CA 1.663 57.751 56.048 0.066 0.000 1.332 154 H CB 0.099 29.891 29.762 0.049 0.000 1.386 154 H HN 0.339 nan 8.280 nan 0.000 0.516 155 L N 0.024 121.406 121.223 0.265 0.000 2.131 155 L HA -0.090 4.252 4.340 0.004 0.000 0.206 155 L C 2.921 179.939 176.870 0.247 0.000 1.087 155 L CA 0.261 55.222 54.840 0.202 0.000 0.767 155 L CB -0.276 41.871 42.059 0.146 0.000 0.917 155 L HN 0.183 nan 8.230 nan 0.000 0.441 156 L N 0.161 121.577 121.223 0.321 0.000 2.042 156 L HA -0.231 4.112 4.340 0.004 0.000 0.210 156 L C 2.294 179.209 176.870 0.074 0.000 1.076 156 L CA 1.132 56.085 54.840 0.189 0.000 0.749 156 L CB -0.418 41.638 42.059 -0.006 0.000 0.893 156 L HN 0.387 nan 8.230 nan 0.000 0.432 157 N N 0.129 118.844 118.700 0.024 0.000 2.272 157 N HA -0.182 4.560 4.740 0.004 0.000 0.185 157 N C 1.471 176.962 175.510 -0.033 0.000 1.014 157 N CA 1.126 54.162 53.050 -0.023 0.000 0.870 157 N CB -0.133 38.316 38.487 -0.062 0.000 0.975 157 N HN 0.418 nan 8.380 nan 0.000 0.433 158 K N 0.796 121.176 120.400 -0.032 0.000 2.418 158 K HA 0.121 4.444 4.320 0.004 0.000 0.195 158 K C 1.861 178.465 176.600 0.007 0.000 1.035 158 K CA 0.155 56.423 56.287 -0.032 0.000 1.003 158 K CB 0.029 32.496 32.500 -0.055 0.000 0.793 158 K HN 0.351 nan 8.250 nan 0.000 0.494 159 I N -0.777 119.819 120.570 0.043 0.000 2.850 159 I HA -0.190 3.982 4.170 0.004 0.000 0.266 159 I C 1.658 177.788 176.117 0.022 0.000 1.257 159 I CA 1.257 62.586 61.300 0.049 0.000 1.465 159 I CB -0.367 37.684 38.000 0.084 0.000 1.091 159 I HN -0.059 nan 8.210 nan 0.000 0.467 160 S N -0.597 115.108 115.700 0.009 0.000 2.503 160 S HA 0.112 4.584 4.470 0.004 0.000 0.217 160 S C 1.047 175.646 174.600 -0.001 0.000 0.999 160 S CA -0.119 58.082 58.200 0.002 0.000 0.914 160 S CB -0.729 62.469 63.200 -0.003 0.000 0.782 160 S HN 0.452 nan 8.310 nan 0.000 0.520 161 T N 2.955 117.507 114.554 -0.004 0.000 2.788 161 T HA 0.030 4.382 4.350 0.004 0.000 0.333 161 T C 1.136 175.835 174.700 -0.002 0.000 1.090 161 T CA 0.146 62.242 62.100 -0.007 0.000 1.094 161 T CB 0.333 69.194 68.868 -0.012 0.000 0.999 161 T HN 0.155 nan 8.240 nan 0.000 0.549 162 E N 0.243 120.442 120.200 -0.002 0.000 2.086 162 E HA 0.001 4.353 4.350 0.004 0.000 0.190 162 E C 2.216 178.818 176.600 0.002 0.000 0.975 162 E CA 0.481 56.881 56.400 0.001 0.000 0.813 162 E CB -0.166 29.534 29.700 0.001 0.000 0.768 162 E HN 0.362 nan 8.360 nan 0.000 0.457 163 L N 0.413 121.637 121.223 0.001 0.000 2.043 163 L HA -0.191 4.151 4.340 0.004 0.000 0.212 163 L C 2.406 179.278 176.870 0.003 0.000 1.075 163 L CA 1.264 56.106 54.840 0.003 0.000 0.752 163 L CB -0.872 41.189 42.059 0.002 0.000 0.891 163 L HN -0.010 nan 8.230 nan 0.000 0.432 164 V N -1.266 118.649 119.914 0.001 0.000 2.346 164 V HA -0.197 3.925 4.120 0.004 0.000 0.244 164 V C 2.427 178.523 176.094 0.004 0.000 1.037 164 V CA 1.252 63.553 62.300 0.001 0.000 1.029 164 V CB -0.490 31.334 31.823 0.002 0.000 0.663 164 V HN 0.384 nan 8.190 nan 0.000 0.454 165 K N 1.014 121.417 120.400 0.005 0.000 2.063 165 K HA -0.171 4.151 4.320 0.004 0.000 0.208 165 K C 2.397 179.001 176.600 0.007 0.000 1.048 165 K CA 1.916 58.207 56.287 0.006 0.000 0.928 165 K CB -0.313 32.191 32.500 0.005 0.000 0.713 165 K HN 0.647 nan 8.250 nan 0.000 0.442 166 S N 0.874 116.578 115.700 0.007 0.000 2.395 166 S HA -0.073 4.399 4.470 0.004 0.000 0.225 166 S C 1.922 176.529 174.600 0.012 0.000 1.027 166 S CA 0.745 58.950 58.200 0.008 0.000 0.965 166 S CB -0.029 63.175 63.200 0.007 0.000 0.812 166 S HN 0.049 nan 8.310 nan 0.000 0.482 167 K N 1.669 122.076 120.400 0.012 0.000 2.032 167 K HA 0.007 4.329 4.320 0.004 0.000 0.209 167 K C 1.964 178.577 176.600 0.021 0.000 1.048 167 K CA 1.298 57.595 56.287 0.017 0.000 0.927 167 K CB -1.113 31.393 32.500 0.011 0.000 0.712 167 K HN 0.361 nan 8.250 nan 0.000 0.441 168 L N 1.195 122.426 121.223 0.012 0.000 1.989 168 L HA -0.137 4.205 4.340 0.004 0.000 0.211 168 L C 2.164 179.047 176.870 0.022 0.000 1.071 168 L CA 1.872 56.719 54.840 0.011 0.000 0.749 168 L CB -0.640 41.420 42.059 0.001 0.000 0.890 168 L HN 0.172 nan 8.230 nan 0.000 0.431 169 R N -0.751 119.760 120.500 0.017 0.000 2.105 169 R HA -0.206 4.136 4.340 0.004 0.000 0.239 169 R C 2.277 178.591 176.300 0.022 0.000 1.135 169 R CA 1.655 57.764 56.100 0.016 0.000 0.967 169 R CB -0.241 30.066 30.300 0.011 0.000 0.861 169 R HN 0.595 nan 8.270 nan 0.000 0.442 170 E N -0.439 119.778 120.200 0.028 0.000 2.015 170 E HA -0.149 4.203 4.350 0.004 0.000 0.191 170 E C 1.544 178.182 176.600 0.064 0.000 0.991 170 E CA 1.757 58.178 56.400 0.035 0.000 0.802 170 E CB 0.097 29.818 29.700 0.036 0.000 0.759 170 E HN 0.215 nan 8.360 nan 0.000 0.447 171 T N -0.091 114.520 114.554 0.095 0.000 2.699 171 T HA -0.218 4.134 4.350 0.004 0.000 0.268 171 T C 2.018 176.831 174.700 0.188 0.000 1.036 171 T CA 2.035 64.246 62.100 0.185 0.000 1.147 171 T CB -0.662 68.305 68.868 0.165 0.000 0.862 171 T HN 0.389 nan 8.240 nan 0.000 0.446 172 T N 0.127 114.736 114.554 0.091 0.000 3.055 172 T HA 0.145 4.497 4.350 0.004 0.000 0.265 172 T C 2.125 176.806 174.700 -0.031 0.000 1.111 172 T CA 1.250 63.369 62.100 0.032 0.000 1.118 172 T CB -0.455 68.430 68.868 0.028 0.000 0.909 172 T HN 0.387 nan 8.240 nan 0.000 0.501 173 G N 0.511 109.306 108.800 -0.009 0.000 2.408 173 G HA2 0.238 4.200 3.960 0.004 0.000 0.215 173 G HA3 0.238 4.200 3.960 0.004 0.000 0.215 173 G C 1.880 176.739 174.900 -0.068 0.000 1.156 173 G CA 0.521 45.601 45.100 -0.033 0.000 0.793 173 G HN 0.649 nan 8.290 nan 0.000 0.535 174 A N 1.189 123.985 122.820 -0.040 0.000 1.972 174 A HA 0.297 4.619 4.320 0.004 0.000 0.219 174 A C 2.729 180.214 177.584 -0.164 0.000 1.169 174 A CA 2.083 54.081 52.037 -0.064 0.000 0.635 174 A CB -0.571 18.512 19.000 0.138 0.000 0.810 174 A HN 0.654 nan 8.150 nan 0.000 0.446 175 A N -1.039 121.544 122.820 -0.395 0.000 1.930 175 A HA -0.115 4.207 4.320 0.004 0.000 0.217 175 A C 2.280 179.743 177.584 -0.203 0.000 1.175 175 A CA 1.548 53.197 52.037 -0.646 0.000 0.627 175 A CB -1.163 17.251 19.000 -0.977 0.000 0.815 175 A HN 0.588 nan 8.150 nan 0.000 0.443 176 C N -0.431 118.786 119.300 -0.138 0.000 2.432 176 C HA -0.059 4.404 4.460 0.004 0.000 0.277 176 C C 2.581 177.547 174.990 -0.039 0.000 1.249 176 C CA 1.203 60.187 59.018 -0.057 0.000 1.725 176 C CB -1.062 26.654 27.740 -0.040 0.000 2.028 176 C HN 0.593 nan 8.230 nan 0.000 0.477 177 K N -0.431 119.912 120.400 -0.094 0.000 2.281 177 K HA -0.151 4.171 4.320 0.004 0.000 0.203 177 K C 1.324 177.866 176.600 -0.096 0.000 1.046 177 K CA 1.386 57.598 56.287 -0.126 0.000 0.938 177 K CB -0.216 32.153 32.500 -0.219 0.000 0.737 177 K HN 0.593 nan 8.250 nan 0.000 0.458 178 Y N -0.388 119.883 120.300 -0.049 0.000 2.511 178 Y HA 0.085 4.637 4.550 0.004 0.000 0.279 178 Y C 1.491 177.386 175.900 -0.009 0.000 1.157 178 Y CA 0.579 58.666 58.100 -0.021 0.000 1.300 178 Y CB 0.754 39.197 38.460 -0.028 0.000 1.052 178 Y HN 0.227 nan 8.280 nan 0.000 0.529 179 G N -0.530 108.347 108.800 0.128 0.000 2.138 179 G HA2 -0.104 3.858 3.960 0.004 0.000 0.193 179 G HA3 -0.104 3.858 3.960 0.004 0.000 0.193 179 G C 0.277 175.246 174.900 0.116 0.000 0.998 179 G CA -0.233 44.934 45.100 0.113 0.000 0.668 179 G HN 0.553 nan 8.290 nan 0.000 0.516 180 A N -0.079 122.764 122.820 0.039 0.000 2.445 180 A HA 0.698 5.021 4.320 0.004 0.000 0.242 180 A C 0.684 178.269 177.584 0.001 0.000 1.075 180 A CA 0.949 52.950 52.037 -0.061 0.000 0.777 180 A CB 0.045 18.974 19.000 -0.118 0.000 1.013 180 A HN 1.574 nan 8.150 nan 0.000 0.493 181 F N -0.632 119.251 119.950 -0.111 0.000 2.856 181 F HA 0.603 5.131 4.527 0.003 0.000 0.338 181 F C 0.460 176.159 175.800 -0.168 0.000 1.100 181 F CA -0.042 57.865 58.000 -0.155 0.000 1.150 181 F CB -0.133 38.735 39.000 -0.220 0.000 1.101 181 F HN 0.839 nan 8.300 nan 0.000 0.548 182 G N 0.700 109.281 108.800 -0.364 0.000 2.494 182 G HA2 0.603 4.566 3.960 0.004 0.000 0.308 182 G HA3 0.603 4.566 3.960 0.004 0.000 0.308 182 G C -2.374 172.603 174.900 0.128 0.000 1.263 182 G CA -0.848 44.220 45.100 -0.054 0.000 0.840 182 G HN 0.151 nan 8.290 nan 0.000 0.479 183 L N 1.049 122.484 121.223 0.353 0.000 2.424 183 L HA 0.547 4.889 4.340 0.004 0.000 0.258 183 L C -2.296 174.739 176.870 0.275 0.000 0.995 183 L CA -1.917 53.114 54.840 0.319 0.000 0.821 183 L CB 3.227 45.456 42.059 0.284 0.000 1.383 183 L HN 0.411 nan 8.230 nan 0.000 0.410 184 P HA 0.173 nan 4.420 nan 0.000 0.278 184 P C -0.987 176.421 177.300 0.181 0.000 1.238 184 P CA -0.177 63.047 63.100 0.208 0.000 0.794 184 P CB 1.318 33.121 31.700 0.172 0.000 0.955 185 T N 1.883 116.596 114.554 0.266 0.000 2.809 185 T HA 0.359 4.711 4.350 0.004 0.000 0.284 185 T C -0.355 174.527 174.700 0.304 0.000 0.992 185 T CA -0.141 62.100 62.100 0.235 0.000 0.957 185 T CB 0.681 69.652 68.868 0.171 0.000 0.942 185 T HN 0.256 nan 8.240 nan 0.000 0.439 186 T N 3.119 117.784 114.554 0.184 0.000 2.794 186 T HA 0.556 4.908 4.350 0.004 0.000 0.280 186 T C -0.285 174.456 174.700 0.068 0.000 0.987 186 T CA -0.477 61.709 62.100 0.143 0.000 0.993 186 T CB 1.124 70.048 68.868 0.093 0.000 0.939 186 T HN 0.296 nan 8.240 nan 0.000 0.449 187 V N 2.825 122.744 119.914 0.009 0.000 2.448 187 V HA 0.751 4.873 4.120 0.004 0.000 0.295 187 V C -0.024 175.928 176.094 -0.237 0.000 1.025 187 V CA -0.876 61.297 62.300 -0.212 0.000 0.859 187 V CB 1.419 32.925 31.823 -0.529 0.000 0.988 187 V HN 1.056 nan 8.190 nan 0.000 0.431 188 A N 3.694 126.381 122.820 -0.220 0.000 2.303 188 A HA 0.757 5.079 4.320 0.004 0.000 0.320 188 A C -0.811 176.638 177.584 -0.224 0.000 1.192 188 A CA -0.537 51.427 52.037 -0.121 0.000 0.821 188 A CB 0.286 19.311 19.000 0.042 0.000 1.188 188 A HN 0.969 nan 8.150 nan 0.000 0.492 189 H N 0.950 120.063 119.070 0.071 0.000 2.640 189 H HA 0.496 5.054 4.556 0.004 0.000 0.297 189 H C -0.620 174.753 175.328 0.075 0.000 1.073 189 H CA -0.261 55.825 56.048 0.063 0.000 1.305 189 H CB 1.162 30.956 29.762 0.054 0.000 1.404 189 H HN 0.324 nan 8.280 nan 0.000 0.459 190 V N 2.852 122.866 119.914 0.166 0.000 2.483 190 V HA 0.112 4.234 4.120 0.004 0.000 0.297 190 V C -0.316 175.841 176.094 0.104 0.000 1.027 190 V CA -1.207 61.176 62.300 0.139 0.000 0.855 190 V CB 1.520 33.456 31.823 0.190 0.000 0.995 190 V HN 0.907 nan 8.190 nan 0.000 0.424 191 D N 4.177 124.619 120.400 0.070 0.000 2.755 191 D HA -0.212 4.430 4.640 0.004 0.000 0.227 191 D C 1.417 177.743 176.300 0.043 0.000 1.211 191 D CA 1.675 55.703 54.000 0.046 0.000 0.663 191 D CB -1.027 39.794 40.800 0.034 0.000 0.983 191 D HN 1.504 nan 8.370 nan 0.000 0.407 192 G N -0.644 108.187 108.800 0.052 0.000 2.212 192 G HA2 -0.395 3.567 3.960 0.004 0.000 0.266 192 G HA3 -0.395 3.567 3.960 0.004 0.000 0.266 192 G C 0.429 175.340 174.900 0.018 0.000 0.978 192 G CA 0.944 46.068 45.100 0.040 0.000 0.632 192 G HN 0.551 nan 8.290 nan 0.000 0.537 193 K N 0.297 120.694 120.400 -0.006 0.000 2.098 193 K HA 0.631 4.953 4.320 0.004 0.000 0.258 193 K C -0.503 175.979 176.600 -0.196 0.000 0.973 193 K CA -0.234 55.968 56.287 -0.142 0.000 0.898 193 K CB 1.368 33.738 32.500 -0.218 0.000 1.057 193 K HN 0.052 nan 8.250 nan 0.000 0.447 194 T N 2.019 116.357 114.554 -0.360 0.000 2.809 194 T HA 0.389 4.741 4.350 0.004 0.000 0.284 194 T C -1.370 173.029 174.700 -0.501 0.000 0.992 194 T CA -0.603 61.305 62.100 -0.320 0.000 0.957 194 T CB 0.237 69.041 68.868 -0.106 0.000 0.942 194 T HN 0.273 nan 8.240 nan 0.000 0.439 195 Y N 2.123 122.342 120.300 -0.134 0.000 2.468 195 Y HA 0.669 5.222 4.550 0.004 0.000 0.342 195 Y C 0.235 176.065 175.900 -0.117 0.000 1.021 195 Y CA -1.332 56.719 58.100 -0.083 0.000 1.079 195 Y CB 1.682 40.107 38.460 -0.058 0.000 1.226 195 Y HN 0.305 nan 8.280 nan 0.000 0.460 196 M N 5.028 124.684 119.600 0.094 0.000 2.134 196 M HA 0.482 4.964 4.480 0.004 0.000 0.310 196 M C -2.294 174.068 176.300 0.103 0.000 0.966 196 M CA -0.556 54.768 55.300 0.041 0.000 0.922 196 M CB 0.747 33.369 32.600 0.037 0.000 1.537 196 M HN 0.713 nan 8.290 nan 0.000 0.424 197 L N 5.691 126.968 121.223 0.089 0.000 2.333 197 L HA 0.526 4.868 4.340 0.004 0.000 0.280 197 L C -0.931 176.007 176.870 0.115 0.000 1.004 197 L CA -0.720 54.178 54.840 0.096 0.000 0.820 197 L CB 1.944 44.029 42.059 0.043 0.000 1.247 197 L HN 0.608 nan 8.230 nan 0.000 0.416 198 F N 2.861 122.791 119.950 -0.034 0.000 2.404 198 F HA 0.792 5.320 4.527 0.003 0.000 0.339 198 F C 0.559 176.326 175.800 -0.055 0.000 1.105 198 F CA 0.050 57.982 58.000 -0.113 0.000 1.087 198 F CB 1.291 40.137 39.000 -0.256 0.000 1.143 198 F HN 0.609 nan 8.300 nan 0.000 0.491 199 G N 3.437 111.671 108.800 -0.944 0.000 2.663 199 G HA2 -0.034 3.928 3.960 0.004 0.000 0.686 199 G HA3 -0.034 3.928 3.960 0.004 0.000 0.686 199 G C 0.031 174.746 174.900 -0.307 0.000 1.288 199 G CA -0.305 44.306 45.100 -0.814 0.000 0.836 199 G HN 1.502 nan 8.290 nan 0.000 0.584 200 S N -1.463 114.109 115.700 -0.213 0.000 2.556 200 S HA 0.232 4.704 4.470 0.004 0.000 0.216 200 S C 0.922 175.561 174.600 0.065 0.000 0.970 200 S CA 1.138 59.324 58.200 -0.024 0.000 0.912 200 S CB 0.271 63.445 63.200 -0.044 0.000 0.790 200 S HN 1.023 nan 8.310 nan 0.000 0.504 201 D N 0.399 120.773 120.400 -0.043 0.000 2.525 201 D HA 0.241 4.883 4.640 0.004 0.000 0.229 201 D C 1.013 177.247 176.300 -0.110 0.000 1.202 201 D CA -0.412 53.578 54.000 -0.016 0.000 0.828 201 D CB 0.009 40.802 40.800 -0.012 0.000 1.008 201 D HN 0.119 nan 8.370 nan 0.000 0.493 202 R N 0.054 120.477 120.500 -0.128 0.000 2.508 202 R HA 0.247 4.590 4.340 0.004 0.000 0.300 202 R C 1.179 177.356 176.300 -0.205 0.000 0.970 202 R CA -0.149 55.859 56.100 -0.152 0.000 1.102 202 R CB 0.187 30.431 30.300 -0.093 0.000 1.246 202 R HN 0.164 nan 8.270 nan 0.000 0.539 203 M N 0.270 119.718 119.600 -0.254 0.000 2.279 203 M HA -0.087 4.396 4.480 0.004 0.000 0.264 203 M C 1.865 177.792 176.300 -0.622 0.000 1.062 203 M CA 1.405 56.533 55.300 -0.286 0.000 1.099 203 M CB -0.598 31.916 32.600 -0.144 0.000 1.394 203 M HN 0.159 nan 8.290 nan 0.000 0.426 204 E N 0.347 119.923 120.200 -1.039 0.000 2.152 204 E HA -0.167 4.185 4.350 0.004 0.000 0.192 204 E C 1.992 178.330 176.600 -0.437 0.000 0.983 204 E CA 0.577 56.329 56.400 -1.079 0.000 0.818 204 E CB 0.082 29.085 29.700 -1.162 0.000 0.758 204 E HN 0.310 nan 8.360 nan 0.000 0.467 205 L N 0.650 121.677 121.223 -0.328 0.000 2.044 205 L HA -0.056 4.286 4.340 0.004 0.000 0.205 205 L C 2.172 178.947 176.870 -0.157 0.000 1.075 205 L CA 1.239 55.960 54.840 -0.197 0.000 0.747 205 L CB -0.657 41.303 42.059 -0.165 0.000 0.903 205 L HN 0.273 nan 8.230 nan 0.000 0.435 206 L N 0.315 121.435 121.223 -0.172 0.000 2.043 206 L HA -0.163 4.179 4.340 0.004 0.000 0.212 206 L C 2.516 179.222 176.870 -0.273 0.000 1.075 206 L CA 2.185 56.927 54.840 -0.164 0.000 0.752 206 L CB -1.169 40.864 42.059 -0.045 0.000 0.891 206 L HN 0.321 nan 8.230 nan 0.000 0.432 207 A N -1.515 121.137 122.820 -0.281 0.000 1.940 207 A HA -0.303 4.019 4.320 0.004 0.000 0.219 207 A C 2.302 179.686 177.584 -0.333 0.000 1.176 207 A CA 1.916 53.643 52.037 -0.517 0.000 0.631 207 A CB -1.193 17.728 19.000 -0.131 0.000 0.814 207 A HN 0.662 nan 8.150 nan 0.000 0.446 208 Y N 0.583 120.707 120.300 -0.294 0.000 2.163 208 Y HA -0.130 4.420 4.550 -0.001 0.000 0.288 208 Y C 1.938 177.676 175.900 -0.270 0.000 1.136 208 Y CA 1.828 59.787 58.100 -0.236 0.000 1.147 208 Y CB -0.298 38.046 38.460 -0.193 0.000 0.987 208 Y HN 0.213 nan 8.280 nan 0.000 0.509 209 L N -0.265 120.799 121.223 -0.264 0.000 2.083 209 L HA -0.230 4.112 4.340 0.004 0.000 0.209 209 L C 2.103 178.742 176.870 -0.385 0.000 1.083 209 L CA 1.160 55.739 54.840 -0.435 0.000 0.752 209 L CB -0.591 41.089 42.059 -0.632 0.000 0.899 209 L HN 0.277 nan 8.230 nan 0.000 0.433 210 L N -0.293 120.703 121.223 -0.377 0.000 2.599 210 L HA 0.118 4.460 4.340 0.004 0.000 0.230 210 L C 1.511 178.170 176.870 -0.351 0.000 1.141 210 L CA 0.492 55.123 54.840 -0.349 0.000 0.877 210 L CB -0.550 41.230 42.059 -0.465 0.000 1.009 210 L HN 0.496 nan 8.230 nan 0.000 0.447 211 G N 0.050 108.625 108.800 -0.374 0.000 2.153 211 G HA2 -0.226 3.736 3.960 0.004 0.000 0.252 211 G HA3 -0.226 3.736 3.960 0.004 0.000 0.252 211 G C 0.172 174.890 174.900 -0.302 0.000 0.994 211 G CA 0.086 45.002 45.100 -0.308 0.000 0.698 211 G HN 0.368 nan 8.290 nan 0.000 0.521 212 E N -0.341 119.584 120.200 -0.458 0.000 2.239 212 E HA 0.443 4.795 4.350 0.004 0.000 0.261 212 E C 0.054 176.489 176.600 -0.275 0.000 1.016 212 E CA -0.850 55.228 56.400 -0.536 0.000 0.882 212 E CB 1.170 30.041 29.700 -1.381 0.000 1.190 212 E HN 0.248 nan 8.360 nan 0.000 0.415 213 K N 1.540 121.932 120.400 -0.013 0.000 2.227 213 K HA 0.103 4.425 4.320 0.004 0.000 0.280 213 K C -0.696 176.199 176.600 0.492 0.000 1.041 213 K CA -0.443 55.971 56.287 0.211 0.000 0.905 213 K CB 0.831 33.453 32.500 0.203 0.000 1.068 213 K HN 0.470 nan 8.250 nan 0.000 0.470 214 W N 7.100 128.527 121.300 0.212 0.000 2.322 214 W HA 0.186 4.847 4.660 0.002 0.000 0.307 214 W C -0.710 175.931 176.519 0.204 0.000 1.220 214 W CA -0.480 57.004 57.345 0.232 0.000 1.210 214 W CB 0.771 30.299 29.460 0.113 0.000 1.223 214 W HN 0.619 nan 8.180 nan 0.000 0.511 215 M N 6.374 125.637 119.600 -0.563 0.000 2.705 215 M HA 0.252 4.734 4.480 0.004 0.000 0.387 215 M C 0.328 176.172 176.300 -0.760 0.000 1.204 215 M CA 0.207 55.215 55.300 -0.487 0.000 0.905 215 M CB 0.600 33.092 32.600 -0.180 0.000 1.394 215 M HN 0.636 nan 8.290 nan 0.000 0.515 216 G N 0.970 108.854 108.800 -1.527 0.000 2.663 216 G HA2 -0.125 3.837 3.960 0.004 0.000 0.686 216 G HA3 -0.125 3.837 3.960 0.004 0.000 0.686 216 G C -2.847 171.544 174.900 -0.850 0.000 1.288 216 G CA -1.198 43.376 45.100 -0.875 0.000 0.836 216 G HN 0.141 nan 8.290 nan 0.000 0.584 217 P HA 0.170 nan 4.420 nan 0.000 0.230 217 P C 0.646 177.688 177.300 -0.430 0.000 1.158 217 P CA 1.005 63.798 63.100 -0.512 0.000 0.769 217 P CB 0.297 31.269 31.700 -1.213 0.000 0.807 218 V N 1.786 121.453 119.914 -0.410 0.000 2.313 218 V HA 0.228 4.350 4.120 0.004 0.000 0.262 218 V C -2.245 173.618 176.094 -0.386 0.000 1.011 218 V CA -1.921 60.169 62.300 -0.351 0.000 0.858 218 V CB 0.668 32.337 31.823 -0.257 0.000 1.104 218 V HN 0.036 nan 8.190 nan 0.000 0.456 219 P HA 0.190 nan 4.420 nan 0.000 0.269 219 P C -2.403 174.670 177.300 -0.378 0.000 1.209 219 P CA -1.057 61.724 63.100 -0.532 0.000 0.776 219 P CB 0.190 31.300 31.700 -0.985 0.000 0.876 220 P HA -0.035 nan 4.420 nan 0.000 0.262 220 P C 0.454 177.627 177.300 -0.212 0.000 1.199 220 P CA 0.402 63.381 63.100 -0.202 0.000 0.763 220 P CB 0.001 31.613 31.700 -0.146 0.000 0.790 221 T N 2.443 116.880 114.554 -0.196 0.000 2.813 221 T HA 0.332 4.685 4.350 0.004 0.000 0.297 221 T C 0.574 175.187 174.700 -0.145 0.000 1.036 221 T CA -0.241 61.746 62.100 -0.189 0.000 1.044 221 T CB 0.083 68.847 68.868 -0.174 0.000 0.993 221 T HN 0.385 nan 8.240 nan 0.000 0.535 222 L N 0.000 121.139 121.223 -0.141 0.000 2.949 222 L HA 0.000 4.342 4.340 0.004 0.000 0.249 222 L CA 0.000 54.778 54.840 -0.104 0.000 0.813 222 L CB 0.000 42.006 42.059 -0.089 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502