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 1ryf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXIADVFLIC DATA SEQUENCE FSLVSPASFE NVRAKWYPEV RHHCPNTPII LVGTKLDLRD DKDTIEKLKE DATA SEQUENCE KKLTPITYPQ GLAMAKEIGA VKYLECSALT QRGLKTVFDE AIRAVLCPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 Q N 1.537 121.352 119.800 0.025 0.000 2.286 2 Q HA 0.644 4.985 4.340 0.002 0.000 0.257 2 Q C -0.316 175.705 176.000 0.034 0.000 0.941 2 Q CA -0.325 55.494 55.803 0.028 0.000 0.912 2 Q CB 1.431 30.186 28.738 0.028 0.000 1.192 2 Q HN 0.593 nan 8.270 nan 0.000 0.410 3 A N 3.992 126.833 122.820 0.036 0.000 2.309 3 A HA 0.625 4.946 4.320 0.002 0.000 0.298 3 A C -0.518 177.095 177.584 0.049 0.000 1.165 3 A CA -0.464 51.600 52.037 0.046 0.000 0.821 3 A CB 0.481 19.509 19.000 0.047 0.000 1.102 3 A HN 0.753 nan 8.150 nan 0.000 0.500 4 I N 1.515 122.123 120.570 0.063 0.000 2.545 4 I HA 0.356 4.527 4.170 0.002 0.000 0.292 4 I C -0.097 176.073 176.117 0.088 0.000 1.040 4 I CA -0.513 60.824 61.300 0.062 0.000 1.068 4 I CB 2.304 40.343 38.000 0.064 0.000 1.251 4 I HN 0.676 nan 8.210 nan 0.000 0.424 5 K N 5.407 125.846 120.400 0.065 0.000 2.235 5 K HA 0.542 4.863 4.320 0.002 0.000 0.266 5 K C -1.440 175.184 176.600 0.040 0.000 0.980 5 K CA -0.401 55.945 56.287 0.098 0.000 0.849 5 K CB 1.597 34.099 32.500 0.003 0.000 1.098 5 K HN 0.705 nan 8.250 nan 0.000 0.445 6 C N 4.870 124.254 119.300 0.139 0.000 2.396 6 C HA 0.616 5.077 4.460 0.002 0.000 0.321 6 C C -0.974 174.083 174.990 0.111 0.000 1.233 6 C CA -0.470 58.585 59.018 0.061 0.000 1.440 6 C CB 0.508 28.323 27.740 0.125 0.000 2.110 6 C HN 0.584 nan 8.230 nan 0.000 0.473 7 V N 6.669 126.530 119.914 -0.088 0.000 2.459 7 V HA 0.532 4.653 4.120 0.002 0.000 0.295 7 V C -0.193 175.976 176.094 0.124 0.000 1.029 7 V CA -0.381 61.927 62.300 0.014 0.000 0.874 7 V CB 1.777 33.477 31.823 -0.205 0.000 0.985 7 V HN 0.743 nan 8.190 nan 0.000 0.438 8 V N 6.037 126.052 119.914 0.168 0.000 2.384 8 V HA 0.670 4.791 4.120 0.002 0.000 0.287 8 V C -0.107 176.017 176.094 0.049 0.000 1.020 8 V CA -0.417 61.954 62.300 0.119 0.000 0.850 8 V CB 1.597 33.489 31.823 0.114 0.000 0.987 8 V HN 0.764 nan 8.190 nan 0.000 0.436 9 V N 1.940 121.826 119.914 -0.047 0.000 3.102 9 V HA 1.166 5.287 4.120 0.002 0.000 0.312 9 V C -0.052 175.644 176.094 -0.663 0.000 1.135 9 V CA -0.068 62.027 62.300 -0.342 0.000 1.022 9 V CB 1.733 33.405 31.823 -0.252 0.000 1.056 9 V HN 1.531 nan 8.190 nan 0.000 0.436 10 G N 0.656 108.621 108.800 -1.392 0.000 2.353 10 G HA2 0.308 4.269 3.960 0.002 0.000 0.308 10 G HA3 0.308 4.269 3.960 0.002 0.000 0.308 10 G C -1.660 172.870 174.900 -0.616 0.000 1.418 10 G CA -0.559 43.767 45.100 -1.290 0.000 0.966 10 G HN 0.969 nan 8.290 nan 0.000 0.638 11 D N -0.106 120.314 120.400 0.033 0.000 2.390 11 D HA 0.442 5.083 4.640 0.002 0.000 0.236 11 D C 1.373 177.762 176.300 0.149 0.000 1.189 11 D CA 1.269 55.461 54.000 0.319 0.000 0.887 11 D CB 0.555 41.565 40.800 0.350 0.000 1.198 11 D HN 0.801 nan 8.370 nan 0.000 0.444 12 G N -0.312 108.596 108.800 0.180 0.000 2.414 12 G HA2 0.340 4.301 3.960 0.002 0.000 0.236 12 G HA3 0.340 4.301 3.960 0.002 0.000 0.236 12 G C 0.739 175.707 174.900 0.112 0.000 1.293 12 G CA 0.222 45.399 45.100 0.128 0.000 0.869 12 G HN 0.920 nan 8.290 nan 0.000 0.556 13 A N 0.078 122.952 122.820 0.090 0.000 3.021 13 A HA -0.216 4.105 4.320 0.002 0.000 0.257 13 A C 1.873 179.504 177.584 0.078 0.000 1.277 13 A CA 2.096 54.183 52.037 0.084 0.000 1.012 13 A CB -2.228 16.825 19.000 0.088 0.000 1.147 13 A HN 2.238 nan 8.150 nan 0.000 0.861 14 V N -3.546 116.410 119.914 0.070 0.000 3.041 14 V HA 0.494 4.615 4.120 0.002 0.000 0.260 14 V C 1.853 177.966 176.094 0.031 0.000 1.105 14 V CA 1.567 63.901 62.300 0.057 0.000 1.125 14 V CB -0.221 31.638 31.823 0.060 0.000 0.730 14 V HN 2.519 nan 8.190 nan 0.000 0.479 15 G N 0.214 109.033 108.800 0.033 0.000 2.145 15 G HA2 -0.190 3.771 3.960 0.002 0.000 0.145 15 G HA3 -0.190 3.771 3.960 0.002 0.000 0.145 15 G C 0.484 175.390 174.900 0.011 0.000 1.017 15 G CA 0.251 45.371 45.100 0.035 0.000 0.682 15 G HN 0.486 nan 8.290 nan 0.000 0.504 16 K N -0.281 120.119 120.400 0.000 0.000 2.002 16 K HA -0.059 4.261 4.320 0.002 0.000 0.209 16 K C 2.538 179.133 176.600 -0.008 0.000 1.048 16 K CA 1.885 58.172 56.287 -0.001 0.000 0.930 16 K CB -0.315 32.181 32.500 -0.006 0.000 0.714 16 K HN 0.291 nan 8.250 nan 0.000 0.438 17 T N 1.085 115.627 114.554 -0.020 0.000 2.746 17 T HA -0.157 4.193 4.350 0.002 0.000 0.267 17 T C 2.207 176.797 174.700 -0.184 0.000 1.039 17 T CA 1.232 63.290 62.100 -0.069 0.000 1.142 17 T CB -0.433 68.413 68.868 -0.037 0.000 0.866 17 T HN 0.295 nan 8.240 nan 0.000 0.444 18 C N 0.960 120.165 119.300 -0.159 0.000 2.429 18 C HA 0.014 4.475 4.460 0.002 0.000 0.277 18 C C 2.643 177.567 174.990 -0.111 0.000 1.262 18 C CA 0.278 59.159 59.018 -0.227 0.000 1.733 18 C CB -1.408 26.220 27.740 -0.188 0.000 2.010 18 C HN 0.532 nan 8.230 nan 0.000 0.483 19 L N 0.725 121.940 121.223 -0.013 0.000 1.990 19 L HA -0.187 4.154 4.340 0.002 0.000 0.213 19 L C 2.335 179.227 176.870 0.037 0.000 1.072 19 L CA 2.051 56.929 54.840 0.064 0.000 0.755 19 L CB -0.556 41.554 42.059 0.085 0.000 0.889 19 L HN 0.324 nan 8.230 nan 0.000 0.432 20 L N -1.178 119.996 121.223 -0.083 0.000 2.093 20 L HA -0.185 4.156 4.340 0.002 0.000 0.208 20 L C 2.508 179.104 176.870 -0.457 0.000 1.085 20 L CA 1.290 55.990 54.840 -0.233 0.000 0.755 20 L CB -0.448 41.439 42.059 -0.285 0.000 0.904 20 L HN 0.310 nan 8.230 nan 0.000 0.435 21 I N -0.980 119.259 120.570 -0.552 0.000 2.252 21 I HA -0.265 3.906 4.170 0.002 0.000 0.245 21 I C 2.825 178.769 176.117 -0.288 0.000 1.102 21 I CA 1.202 62.190 61.300 -0.519 0.000 1.385 21 I CB -0.221 37.476 38.000 -0.505 0.000 1.064 21 I HN 0.184 nan 8.210 nan 0.000 0.414 22 S N -0.004 115.590 115.700 -0.176 0.000 2.382 22 S HA -0.243 4.228 4.470 0.002 0.000 0.228 22 S C 2.143 176.725 174.600 -0.031 0.000 1.027 22 S CA 1.259 59.428 58.200 -0.051 0.000 0.991 22 S CB -0.346 62.908 63.200 0.090 0.000 0.823 22 S HN 0.481 nan 8.310 nan 0.000 0.469 23 Y N 2.542 122.737 120.300 -0.175 0.000 2.133 23 Y HA -0.084 4.467 4.550 0.001 0.000 0.287 23 Y C 2.777 178.522 175.900 -0.257 0.000 1.134 23 Y CA 2.293 60.255 58.100 -0.230 0.000 1.133 23 Y CB -1.125 37.053 38.460 -0.469 0.000 0.987 23 Y HN 0.462 nan 8.280 nan 0.000 0.502 24 T N -3.592 110.715 114.554 -0.412 0.000 2.942 24 T HA -0.098 4.253 4.350 0.002 0.000 0.265 24 T C 1.655 176.171 174.700 -0.307 0.000 1.062 24 T CA 1.483 63.325 62.100 -0.428 0.000 1.139 24 T CB -0.953 67.769 68.868 -0.243 0.000 0.883 24 T HN 0.484 nan 8.240 nan 0.000 0.468 25 T N -1.490 112.919 114.554 -0.243 0.000 3.022 25 T HA 0.204 4.555 4.350 0.002 0.000 0.250 25 T C 0.976 175.587 174.700 -0.148 0.000 1.060 25 T CA 0.125 62.119 62.100 -0.177 0.000 1.013 25 T CB -0.333 68.440 68.868 -0.158 0.000 0.982 25 T HN 0.310 nan 8.240 nan 0.000 0.508 26 N N 1.095 119.704 118.700 -0.153 0.000 2.828 26 N HA -0.129 4.612 4.740 0.002 0.000 0.248 26 N C -0.176 175.306 175.510 -0.047 0.000 1.044 26 N CA 1.045 54.038 53.050 -0.095 0.000 0.851 26 N CB -1.547 36.886 38.487 -0.091 0.000 1.136 26 N HN 0.905 nan 8.380 nan 0.000 0.572 27 A N 0.090 122.880 122.820 -0.050 0.000 2.381 27 A HA 0.612 4.933 4.320 0.002 0.000 0.299 27 A C -0.511 177.075 177.584 0.004 0.000 1.049 27 A CA -0.621 51.410 52.037 -0.010 0.000 0.715 27 A CB 0.844 19.823 19.000 -0.036 0.000 1.222 27 A HN 0.159 nan 8.150 nan 0.000 0.428 28 F N 5.241 125.154 119.950 -0.062 0.000 2.504 28 F HA 0.472 5.000 4.527 0.002 0.000 0.369 28 F C -1.604 174.158 175.800 -0.062 0.000 1.082 28 F CA -1.346 56.618 58.000 -0.060 0.000 1.216 28 F CB 0.771 39.747 39.000 -0.041 0.000 1.108 28 F HN 0.386 nan 8.300 nan 0.000 0.554 29 P HA 0.232 nan 4.420 nan 0.000 0.282 29 P C -0.182 176.941 177.300 -0.295 0.000 1.262 29 P CA -0.380 62.484 63.100 -0.393 0.000 0.773 29 P CB 1.327 32.770 31.700 -0.428 0.000 0.879 30 G N 2.231 110.990 108.800 -0.068 0.000 4.294 30 G HA2 0.279 4.240 3.960 0.002 0.000 0.301 30 G HA3 0.279 4.240 3.960 0.002 0.000 0.301 30 G C -0.051 174.848 174.900 -0.001 0.000 1.321 30 G CA -0.129 44.981 45.100 0.018 0.000 1.190 30 G HN 0.500 nan 8.290 nan 0.000 0.600 31 E N -1.010 119.169 120.200 -0.034 0.000 2.412 31 E HA 0.279 4.630 4.350 0.002 0.000 0.279 31 E C -1.532 175.088 176.600 0.033 0.000 0.984 31 E CA -0.988 55.414 56.400 0.004 0.000 0.788 31 E CB 2.020 31.706 29.700 -0.023 0.000 1.277 31 E HN 0.092 nan 8.360 nan 0.000 0.455 32 Y N 2.665 122.939 120.300 -0.043 0.000 2.610 32 Y HA 0.103 4.655 4.550 0.002 0.000 0.332 32 Y C -0.542 175.329 175.900 -0.048 0.000 1.201 32 Y CA 0.047 58.128 58.100 -0.032 0.000 1.465 32 Y CB 0.395 38.852 38.460 -0.006 0.000 1.283 32 Y HN 0.269 nan 8.280 nan 0.000 0.563 33 I N 9.312 129.516 120.570 -0.609 0.000 2.371 33 I HA 0.258 4.429 4.170 0.002 0.000 0.282 33 I C -2.195 173.487 176.117 -0.725 0.000 1.031 33 I CA -2.650 58.320 61.300 -0.550 0.000 1.180 33 I CB 0.384 38.199 38.000 -0.308 0.000 1.336 33 I HN 0.529 nan 8.210 nan 0.000 0.467 34 P HA 0.030 nan 4.420 nan 0.000 0.266 34 P C 1.112 178.408 177.300 -0.008 0.000 1.193 34 P CA 0.250 63.191 63.100 -0.265 0.000 0.770 34 P CB 0.870 32.607 31.700 0.062 0.000 0.836 35 T N 1.079 115.641 114.554 0.013 0.000 3.085 35 T HA -0.042 4.309 4.350 0.002 0.000 0.263 35 T C 1.802 176.523 174.700 0.036 0.000 1.127 35 T CA 1.113 63.242 62.100 0.048 0.000 1.103 35 T CB -0.896 68.016 68.868 0.074 0.000 0.921 35 T HN 0.245 nan 8.240 nan 0.000 0.510 36 V N 0.325 120.238 119.914 -0.002 0.000 2.392 36 V HA 0.061 4.182 4.120 0.002 0.000 0.249 36 V C 1.088 177.011 176.094 -0.284 0.000 1.059 36 V CA 1.434 63.647 62.300 -0.146 0.000 1.051 36 V CB -0.944 30.743 31.823 -0.227 0.000 0.658 36 V HN 0.407 nan 8.190 nan 0.000 0.455 37 F N 1.274 121.133 119.950 -0.150 0.000 2.502 37 F HA 0.186 4.713 4.527 0.001 0.000 0.361 37 F C 1.279 176.902 175.800 -0.294 0.000 1.157 37 F CA 0.275 58.114 58.000 -0.267 0.000 1.096 37 F CB 0.248 39.106 39.000 -0.236 0.000 1.141 37 F HN 0.245 nan 8.300 nan 0.000 0.579 38 D N 1.417 121.670 120.400 -0.245 0.000 2.324 38 D HA -0.014 4.627 4.640 0.002 0.000 0.212 38 D C 0.351 176.446 176.300 -0.341 0.000 0.984 38 D CA 0.811 54.710 54.000 -0.169 0.000 0.885 38 D CB 0.367 41.105 40.800 -0.104 0.000 0.996 38 D HN 0.560 nan 8.370 nan 0.000 0.505 39 N N -1.033 117.228 118.700 -0.731 0.000 2.710 39 N HA 0.143 4.884 4.740 0.002 0.000 0.257 39 N C -1.695 173.193 175.510 -1.038 0.000 1.327 39 N CA -0.440 52.038 53.050 -0.953 0.000 0.861 39 N CB 1.338 38.820 38.487 -1.675 0.000 1.532 39 N HN -0.194 nan 8.380 nan 0.000 0.499 40 Y N -0.648 119.426 120.300 -0.376 0.000 2.615 40 Y HA 0.645 5.196 4.550 0.001 0.000 0.341 40 Y C -0.270 175.499 175.900 -0.219 0.000 1.089 40 Y CA -0.568 57.396 58.100 -0.227 0.000 1.049 40 Y CB 2.527 40.888 38.460 -0.165 0.000 1.296 40 Y HN 0.612 nan 8.280 nan 0.000 0.470 41 S N 0.324 116.025 115.700 0.001 0.000 2.564 41 S HA 0.931 5.402 4.470 0.002 0.000 0.274 41 S C -1.435 173.141 174.600 -0.040 0.000 1.124 41 S CA -0.831 57.350 58.200 -0.031 0.000 0.869 41 S CB 2.082 65.253 63.200 -0.049 0.000 1.105 41 S HN 0.827 nan 8.310 nan 0.000 0.472 42 A N 1.756 124.559 122.820 -0.029 0.000 2.520 42 A HA 0.705 5.026 4.320 0.002 0.000 0.298 42 A C -1.286 176.286 177.584 -0.020 0.000 1.051 42 A CA -0.883 51.114 52.037 -0.067 0.000 0.690 42 A CB 1.002 19.929 19.000 -0.121 0.000 1.281 42 A HN 0.816 nan 8.150 nan 0.000 0.402 43 N N 0.581 119.259 118.700 -0.037 0.000 2.437 43 N HA 0.539 5.280 4.740 0.002 0.000 0.259 43 N C -0.591 174.914 175.510 -0.008 0.000 0.983 43 N CA -0.446 52.598 53.050 -0.010 0.000 0.937 43 N CB 1.985 40.462 38.487 -0.016 0.000 1.122 43 N HN 0.696 nan 8.380 nan 0.000 0.499 44 V N 0.128 120.058 119.914 0.026 0.000 3.040 44 V HA 0.630 4.751 4.120 0.002 0.000 0.312 44 V C -0.653 175.467 176.094 0.043 0.000 1.115 44 V CA -1.054 61.269 62.300 0.038 0.000 0.998 44 V CB 2.088 33.966 31.823 0.091 0.000 1.042 44 V HN 0.464 nan 8.190 nan 0.000 0.433 45 M N 3.323 122.947 119.600 0.039 0.000 2.157 45 M HA 0.736 5.217 4.480 0.002 0.000 0.354 45 M C -1.009 175.320 176.300 0.047 0.000 1.170 45 M CA -0.112 55.209 55.300 0.036 0.000 1.060 45 M CB 1.281 33.895 32.600 0.025 0.000 1.615 45 M HN 0.668 nan 8.290 nan 0.000 0.460 46 V N 4.754 124.696 119.914 0.047 0.000 2.524 46 V HA 0.345 4.466 4.120 0.002 0.000 0.297 46 V C -0.768 175.348 176.094 0.037 0.000 1.035 46 V CA -0.819 61.511 62.300 0.049 0.000 0.867 46 V CB 1.716 33.575 31.823 0.060 0.000 1.004 46 V HN 0.920 nan 8.190 nan 0.000 0.426 47 D N 4.120 124.540 120.400 0.032 0.000 2.746 47 D HA -0.175 4.466 4.640 0.002 0.000 0.236 47 D C 1.295 177.609 176.300 0.023 0.000 1.129 47 D CA 1.719 55.735 54.000 0.026 0.000 0.691 47 D CB -1.139 39.677 40.800 0.026 0.000 1.077 47 D HN 1.491 nan 8.370 nan 0.000 0.432 48 G N -0.542 108.271 108.800 0.022 0.000 2.205 48 G HA2 -0.373 3.588 3.960 0.002 0.000 0.261 48 G HA3 -0.373 3.588 3.960 0.002 0.000 0.261 48 G C 0.303 175.215 174.900 0.020 0.000 0.980 48 G CA 0.690 45.802 45.100 0.019 0.000 0.632 48 G HN 0.466 nan 8.290 nan 0.000 0.533 49 K N 1.915 122.329 120.400 0.024 0.000 2.263 49 K HA 0.438 4.759 4.320 0.002 0.000 0.272 49 K C -2.496 174.121 176.600 0.028 0.000 1.033 49 K CA -1.917 54.385 56.287 0.025 0.000 0.884 49 K CB 2.156 34.672 32.500 0.028 0.000 1.107 49 K HN 0.069 nan 8.250 nan 0.000 0.460 50 P HA 0.089 nan 4.420 nan 0.000 0.276 50 P C -0.753 176.564 177.300 0.028 0.000 1.243 50 P CA -0.266 62.848 63.100 0.023 0.000 0.768 50 P CB 0.986 32.696 31.700 0.017 0.000 0.856 51 V N 3.728 123.663 119.914 0.034 0.000 2.733 51 V HA 0.304 4.425 4.120 0.002 0.000 0.306 51 V C -0.093 176.027 176.094 0.043 0.000 1.084 51 V CA -0.666 61.659 62.300 0.042 0.000 0.905 51 V CB 2.159 34.015 31.823 0.055 0.000 1.010 51 V HN 0.490 nan 8.190 nan 0.000 0.424 52 N N 3.591 122.317 118.700 0.043 0.000 2.457 52 N HA 0.488 5.229 4.740 0.002 0.000 0.250 52 N C -1.140 174.408 175.510 0.062 0.000 0.982 52 N CA -0.344 52.731 53.050 0.043 0.000 0.941 52 N CB 1.263 39.771 38.487 0.035 0.000 1.120 52 N HN 0.577 nan 8.380 nan 0.000 0.505 53 L N 3.732 124.999 121.223 0.072 0.000 2.265 53 L HA 0.664 5.005 4.340 0.002 0.000 0.289 53 L C 0.243 177.165 176.870 0.087 0.000 1.033 53 L CA -0.422 54.478 54.840 0.100 0.000 0.814 53 L CB 0.832 42.971 42.059 0.134 0.000 1.203 53 L HN 0.634 nan 8.230 nan 0.000 0.423 54 G N 6.280 115.151 108.800 0.119 0.000 2.322 54 G HA2 0.561 4.522 3.960 0.002 0.000 0.309 54 G HA3 0.561 4.522 3.960 0.002 0.000 0.309 54 G C -1.093 173.889 174.900 0.137 0.000 1.121 54 G CA -0.475 44.691 45.100 0.110 0.000 0.886 54 G HN 0.561 nan 8.290 nan 0.000 0.447 55 L N 2.182 123.371 121.223 -0.056 0.000 2.319 55 L HA 0.435 4.776 4.340 0.002 0.000 0.281 55 L C -1.049 175.724 176.870 -0.162 0.000 1.005 55 L CA -0.765 54.104 54.840 0.048 0.000 0.828 55 L CB 1.731 43.851 42.059 0.102 0.000 1.227 55 L HN 0.495 nan 8.230 nan 0.000 0.415 56 W N 2.233 123.573 121.300 0.067 0.000 2.391 56 W HA 0.367 5.028 4.660 0.001 0.000 0.311 56 W C -0.042 176.522 176.519 0.075 0.000 1.087 56 W CA -0.336 57.036 57.345 0.044 0.000 1.209 56 W CB 1.198 30.656 29.460 -0.004 0.000 1.273 56 W HN 0.284 nan 8.180 nan 0.000 0.482 57 D N 2.273 122.804 120.400 0.218 0.000 2.256 57 D HA 0.406 5.047 4.640 0.002 0.000 0.240 57 D C 0.042 176.439 176.300 0.162 0.000 1.062 57 D CA -0.058 54.054 54.000 0.187 0.000 0.832 57 D CB 1.199 42.135 40.800 0.226 0.000 1.135 57 D HN 0.330 nan 8.370 nan 0.000 0.484 94 A N 5.194 127.872 122.820 -0.236 0.000 2.440 94 A HA 0.378 4.699 4.320 0.002 0.000 0.251 94 A C 0.514 177.976 177.584 -0.203 0.000 1.089 94 A CA 0.057 51.882 52.037 -0.354 0.000 0.779 94 A CB 0.098 18.574 19.000 -0.874 0.000 1.022 94 A HN 0.806 nan 8.150 nan 0.000 0.492 95 D N 0.421 120.734 120.400 -0.146 0.000 2.249 95 D HA 0.098 4.739 4.640 0.002 0.000 0.205 95 D C 0.234 176.508 176.300 -0.043 0.000 0.962 95 D CA 1.232 55.196 54.000 -0.059 0.000 0.860 95 D CB 0.562 41.350 40.800 -0.020 0.000 0.955 95 D HN 0.300 nan 8.370 nan 0.000 0.505 96 V N 0.046 119.887 119.914 -0.121 0.000 3.077 96 V HA 0.378 4.499 4.120 0.002 0.000 0.299 96 V C -1.907 174.078 176.094 -0.181 0.000 1.276 96 V CA -0.838 61.437 62.300 -0.041 0.000 0.993 96 V CB 2.073 33.906 31.823 0.017 0.000 1.076 96 V HN -0.201 nan 8.190 nan 0.000 0.434 97 F N 5.202 125.189 119.950 0.062 0.000 2.480 97 F HA 0.678 5.205 4.527 0.001 0.000 0.329 97 F C 0.055 175.881 175.800 0.043 0.000 1.091 97 F CA -0.714 57.324 58.000 0.064 0.000 0.972 97 F CB 1.902 40.952 39.000 0.083 0.000 1.150 97 F HN 0.248 nan 8.300 nan 0.000 0.467 98 L N 4.716 126.065 121.223 0.211 0.000 2.280 98 L HA 0.494 4.835 4.340 0.002 0.000 0.287 98 L C -0.620 176.321 176.870 0.118 0.000 1.023 98 L CA -0.452 54.450 54.840 0.104 0.000 0.819 98 L CB 1.219 43.279 42.059 0.001 0.000 1.212 98 L HN 0.514 nan 8.230 nan 0.000 0.420 99 I N 2.742 123.387 120.570 0.124 0.000 2.312 99 I HA 0.267 4.438 4.170 0.002 0.000 0.290 99 I C -0.281 175.900 176.117 0.108 0.000 1.008 99 I CA -0.220 61.139 61.300 0.098 0.000 1.226 99 I CB 1.393 39.504 38.000 0.185 0.000 1.371 99 I HN 0.611 nan 8.210 nan 0.000 0.468 100 C N 6.792 126.100 119.300 0.014 0.000 2.376 100 C HA 0.746 5.207 4.460 0.002 0.000 0.335 100 C C -0.248 174.830 174.990 0.146 0.000 1.229 100 C CA -0.582 58.447 59.018 0.019 0.000 1.867 100 C CB 0.587 28.287 27.740 -0.067 0.000 2.319 100 C HN 0.667 nan 8.230 nan 0.000 0.515 101 F N 0.223 120.226 119.950 0.089 0.000 2.613 101 F HA 0.702 5.229 4.527 0.001 0.000 0.310 101 F C -0.363 175.503 175.800 0.111 0.000 1.085 101 F CA -0.848 57.235 58.000 0.138 0.000 0.945 101 F CB 0.917 40.075 39.000 0.264 0.000 1.298 101 F HN 0.421 nan 8.300 nan 0.000 0.455 102 S N 2.351 118.135 115.700 0.140 0.000 2.523 102 S HA 0.355 4.826 4.470 0.002 0.000 0.275 102 S C 0.819 175.479 174.600 0.101 0.000 1.281 102 S CA -0.672 57.539 58.200 0.018 0.000 1.050 102 S CB 0.523 63.774 63.200 0.085 0.000 0.937 102 S HN 0.815 nan 8.310 nan 0.000 0.492 103 L N 4.379 125.567 121.223 -0.059 0.000 2.349 103 L HA -0.043 4.298 4.340 0.002 0.000 0.220 103 L C 1.576 178.491 176.870 0.075 0.000 1.130 103 L CA 0.778 55.648 54.840 0.051 0.000 0.791 103 L CB -0.410 41.639 42.059 -0.017 0.000 0.918 103 L HN 0.783 nan 8.230 nan 0.000 0.444 104 V N -5.614 114.341 119.914 0.068 0.000 3.121 104 V HA 0.268 4.389 4.120 0.002 0.000 0.344 104 V C 0.444 176.589 176.094 0.086 0.000 1.390 104 V CA -0.274 62.062 62.300 0.060 0.000 1.177 104 V CB 0.430 32.275 31.823 0.036 0.000 1.163 104 V HN 0.168 nan 8.190 nan 0.000 0.484 105 S N 1.178 116.959 115.700 0.136 0.000 2.539 105 S HA 0.556 5.027 4.470 0.002 0.000 0.235 105 S C -1.758 172.962 174.600 0.199 0.000 1.326 105 S CA -0.858 57.435 58.200 0.155 0.000 1.183 105 S CB 1.693 64.993 63.200 0.168 0.000 1.073 105 S HN 0.262 nan 8.310 nan 0.000 0.480 106 P HA -0.108 nan 4.420 nan 0.000 0.217 106 P C 1.450 178.872 177.300 0.203 0.000 1.148 106 P CA 1.398 64.604 63.100 0.176 0.000 0.828 106 P CB 0.162 31.931 31.700 0.116 0.000 0.783 107 A N 0.074 122.989 122.820 0.159 0.000 1.902 107 A HA -0.205 4.116 4.320 0.002 0.000 0.217 107 A C 2.405 180.097 177.584 0.180 0.000 1.181 107 A CA 2.368 54.489 52.037 0.139 0.000 0.623 107 A CB -1.629 17.438 19.000 0.112 0.000 0.818 107 A HN 0.355 nan 8.150 nan 0.000 0.443 108 S N -1.379 114.466 115.700 0.242 0.000 2.402 108 S HA -0.144 4.327 4.470 0.002 0.000 0.229 108 S C 1.801 176.610 174.600 0.349 0.000 1.021 108 S CA 1.362 59.752 58.200 0.317 0.000 0.974 108 S CB -0.622 62.784 63.200 0.344 0.000 0.800 108 S HN 0.480 nan 8.310 nan 0.000 0.484 109 F N 3.082 123.073 119.950 0.068 0.000 2.113 109 F HA 0.086 4.614 4.527 0.001 0.000 0.297 109 F C 2.428 178.125 175.800 -0.172 0.000 1.103 109 F CA 1.622 59.461 58.000 -0.269 0.000 1.248 109 F CB -0.843 37.939 39.000 -0.362 0.000 0.999 109 F HN 0.267 nan 8.300 nan 0.000 0.475 110 E N 0.638 120.801 120.200 -0.061 0.000 2.118 110 E HA -0.239 4.112 4.350 0.002 0.000 0.195 110 E C 1.821 178.349 176.600 -0.119 0.000 0.992 110 E CA 1.733 58.032 56.400 -0.168 0.000 0.804 110 E CB -0.632 29.042 29.700 -0.044 0.000 0.741 110 E HN 0.291 nan 8.360 nan 0.000 0.458 111 N N -0.337 118.372 118.700 0.015 0.000 2.459 111 N HA -0.079 4.662 4.740 0.002 0.000 0.181 111 N C 1.564 177.156 175.510 0.137 0.000 1.046 111 N CA 0.795 53.873 53.050 0.047 0.000 0.904 111 N CB 0.031 38.606 38.487 0.147 0.000 0.964 111 N HN 0.094 nan 8.380 nan 0.000 0.444 112 V N 1.921 121.920 119.914 0.142 0.000 2.282 112 V HA -0.276 3.845 4.120 0.002 0.000 0.249 112 V C 2.355 178.495 176.094 0.076 0.000 1.057 112 V CA 2.181 64.579 62.300 0.164 0.000 1.032 112 V CB -0.356 31.431 31.823 -0.061 0.000 0.645 112 V HN 0.487 nan 8.190 nan 0.000 0.447 113 R N 0.687 121.141 120.500 -0.077 0.000 2.156 113 R HA 0.267 4.608 4.340 0.002 0.000 0.207 113 R C 2.112 178.428 176.300 0.027 0.000 1.040 113 R CA 1.066 57.159 56.100 -0.012 0.000 1.013 113 R CB -0.491 29.719 30.300 -0.149 0.000 0.931 113 R HN 0.334 nan 8.270 nan 0.000 0.465 114 A N 1.082 123.867 122.820 -0.058 0.000 2.016 114 A HA -0.000 4.321 4.320 0.002 0.000 0.217 114 A C 1.967 179.464 177.584 -0.145 0.000 1.162 114 A CA 1.254 53.239 52.037 -0.086 0.000 0.662 114 A CB -0.054 18.889 19.000 -0.095 0.000 0.812 114 A HN 0.369 nan 8.150 nan 0.000 0.450 115 K N -2.677 117.588 120.400 -0.225 0.000 2.494 115 K HA 0.083 4.404 4.320 0.002 0.000 0.201 115 K C 1.581 177.909 176.600 -0.453 0.000 1.338 115 K CA 0.104 56.118 56.287 -0.455 0.000 0.935 115 K CB -0.133 31.895 32.500 -0.786 0.000 1.514 115 K HN 0.427 nan 8.250 nan 0.000 0.490 116 W N 0.333 121.660 121.300 0.045 0.000 2.441 116 W HA -0.068 4.593 4.660 0.001 0.000 0.302 116 W C 2.132 178.672 176.519 0.036 0.000 1.191 116 W CA 0.730 58.103 57.345 0.046 0.000 1.327 116 W CB -0.477 29.029 29.460 0.077 0.000 1.128 116 W HN 0.202 nan 8.180 nan 0.000 0.522 117 Y N 2.138 122.508 120.300 0.117 0.000 2.097 117 Y HA -0.142 4.409 4.550 0.001 0.000 0.282 117 Y C -0.824 175.067 175.900 -0.015 0.000 1.152 117 Y CA 1.362 59.478 58.100 0.028 0.000 1.136 117 Y CB -2.030 36.429 38.460 -0.001 0.000 0.975 117 Y HN -0.202 nan 8.280 nan 0.000 0.498 118 P HA -0.171 nan 4.420 nan 0.000 0.215 118 P C 1.330 178.516 177.300 -0.189 0.000 1.153 118 P CA 2.416 65.277 63.100 -0.398 0.000 0.853 118 P CB -0.066 31.478 31.700 -0.260 0.000 0.788 119 E N -0.645 119.503 120.200 -0.087 0.000 2.077 119 E HA -0.127 4.224 4.350 0.002 0.000 0.193 119 E C 1.871 178.510 176.600 0.065 0.000 0.989 119 E CA 0.882 57.306 56.400 0.040 0.000 0.800 119 E CB -0.380 29.350 29.700 0.051 0.000 0.746 119 E HN -0.079 nan 8.360 nan 0.000 0.452 120 V N 0.947 120.819 119.914 -0.071 0.000 2.358 120 V HA -0.212 3.909 4.120 0.002 0.000 0.246 120 V C 2.354 178.324 176.094 -0.208 0.000 1.047 120 V CA 1.508 63.620 62.300 -0.313 0.000 1.035 120 V CB -0.380 31.111 31.823 -0.553 0.000 0.658 120 V HN 0.217 nan 8.190 nan 0.000 0.452 121 R N -0.678 119.719 120.500 -0.173 0.000 2.148 121 R HA -0.109 4.232 4.340 0.002 0.000 0.223 121 R C 2.226 178.494 176.300 -0.053 0.000 1.088 121 R CA 1.174 57.193 56.100 -0.136 0.000 0.985 121 R CB -0.917 29.218 30.300 -0.274 0.000 0.880 121 R HN 0.662 nan 8.270 nan 0.000 0.451 122 H N 0.584 119.551 119.070 -0.172 0.000 2.352 122 H HA -0.112 4.445 4.556 0.002 0.000 0.299 122 H C 1.612 176.793 175.328 -0.246 0.000 1.097 122 H CA 1.786 57.705 56.048 -0.216 0.000 1.311 122 H CB -0.082 29.521 29.762 -0.265 0.000 1.377 122 H HN 0.272 nan 8.280 nan 0.000 0.504 123 H N -1.704 117.265 119.070 -0.169 0.000 2.465 123 H HA 0.203 4.760 4.556 0.002 0.000 0.289 123 H C 0.279 175.577 175.328 -0.050 0.000 1.022 123 H CA 1.010 56.935 56.048 -0.205 0.000 1.340 123 H CB 0.331 29.994 29.762 -0.166 0.000 1.437 123 H HN 0.243 nan 8.280 nan 0.000 0.539 124 C N 3.078 122.427 119.300 0.082 0.000 2.949 124 C HA 0.173 4.634 4.460 0.002 0.000 0.306 124 C C -1.270 173.760 174.990 0.065 0.000 1.045 124 C CA -1.205 57.877 59.018 0.107 0.000 1.414 124 C CB 1.971 29.853 27.740 0.236 0.000 1.854 124 C HN 0.275 nan 8.230 nan 0.000 0.487 125 P HA -0.109 nan 4.420 nan 0.000 0.220 125 P C 0.529 177.866 177.300 0.061 0.000 1.148 125 P CA 1.634 64.757 63.100 0.038 0.000 0.803 125 P CB 0.445 32.162 31.700 0.029 0.000 0.782 126 N N -1.630 117.117 118.700 0.078 0.000 2.273 126 N HA 0.003 4.744 4.740 0.002 0.000 0.192 126 N C 0.544 176.120 175.510 0.111 0.000 1.132 126 N CA 0.017 53.116 53.050 0.082 0.000 0.887 126 N CB 0.047 38.574 38.487 0.066 0.000 1.048 126 N HN 0.043 nan 8.380 nan 0.000 0.490 127 T N 2.421 117.067 114.554 0.153 0.000 2.916 127 T HA 0.137 4.488 4.350 0.002 0.000 0.303 127 T C -2.500 172.332 174.700 0.221 0.000 1.025 127 T CA -1.614 60.606 62.100 0.199 0.000 1.142 127 T CB 0.638 69.662 68.868 0.259 0.000 0.947 127 T HN -0.071 nan 8.240 nan 0.000 0.544 128 P HA 0.304 nan 4.420 nan 0.000 0.269 128 P C -0.621 176.808 177.300 0.216 0.000 1.209 128 P CA -0.176 63.017 63.100 0.156 0.000 0.776 128 P CB 0.503 32.266 31.700 0.106 0.000 0.876 129 I N 2.895 123.574 120.570 0.181 0.000 2.433 129 I HA 0.321 4.492 4.170 0.002 0.000 0.292 129 I C 0.223 176.419 176.117 0.132 0.000 1.001 129 I CA -0.986 60.429 61.300 0.193 0.000 1.119 129 I CB 1.567 39.670 38.000 0.171 0.000 1.289 129 I HN 0.074 nan 8.210 nan 0.000 0.438 130 I N 6.552 127.192 120.570 0.117 0.000 2.321 130 I HA 0.270 4.441 4.170 0.002 0.000 0.291 130 I C -0.292 175.886 176.117 0.102 0.000 0.998 130 I CA -0.658 60.684 61.300 0.071 0.000 1.227 130 I CB 1.340 39.336 38.000 -0.008 0.000 1.368 130 I HN 0.338 nan 8.210 nan 0.000 0.466 131 L N 8.559 129.877 121.223 0.158 0.000 2.292 131 L HA 0.486 4.827 4.340 0.002 0.000 0.284 131 L C -0.501 176.502 176.870 0.222 0.000 1.065 131 L CA -0.008 54.990 54.840 0.263 0.000 0.806 131 L CB 1.328 43.612 42.059 0.374 0.000 1.175 131 L HN 0.313 nan 8.230 nan 0.000 0.431 132 V N 4.861 124.858 119.914 0.138 0.000 2.443 132 V HA 0.590 4.711 4.120 0.002 0.000 0.293 132 V C 0.492 176.410 176.094 -0.293 0.000 1.021 132 V CA -0.509 61.730 62.300 -0.102 0.000 0.848 132 V CB 1.340 33.064 31.823 -0.165 0.000 0.998 132 V HN 0.916 nan 8.190 nan 0.000 0.424 133 G N 2.891 111.416 108.800 -0.458 0.000 2.320 133 G HA2 0.555 4.516 3.960 0.002 0.000 0.300 133 G HA3 0.555 4.516 3.960 0.002 0.000 0.300 133 G C 0.182 174.788 174.900 -0.490 0.000 1.126 133 G CA -0.026 44.550 45.100 -0.873 0.000 0.896 133 G HN 0.757 nan 8.290 nan 0.000 0.436 134 T N -0.571 113.709 114.554 -0.456 0.000 2.936 134 T HA 0.494 4.845 4.350 0.002 0.000 0.282 134 T C 0.398 175.009 174.700 -0.147 0.000 1.003 134 T CA -0.761 61.205 62.100 -0.224 0.000 1.005 134 T CB 1.254 70.032 68.868 -0.151 0.000 1.097 134 T HN 0.658 nan 8.240 nan 0.000 0.532 135 K N -0.138 120.215 120.400 -0.079 0.000 3.071 135 K HA -0.153 4.168 4.320 0.002 0.000 0.265 135 K C 0.715 177.281 176.600 -0.057 0.000 1.060 135 K CA 0.455 56.712 56.287 -0.051 0.000 0.767 135 K CB -1.718 30.767 32.500 -0.025 0.000 1.241 135 K HN 0.528 nan 8.250 nan 0.000 0.486 136 L N 1.922 123.105 121.223 -0.067 0.000 2.187 136 L HA -0.197 4.144 4.340 0.002 0.000 0.213 136 L C 2.175 179.020 176.870 -0.042 0.000 1.100 136 L CA 2.533 57.341 54.840 -0.053 0.000 0.765 136 L CB -0.325 41.699 42.059 -0.059 0.000 0.904 136 L HN 0.424 nan 8.230 nan 0.000 0.437 137 D N -0.798 119.570 120.400 -0.052 0.000 2.263 137 D HA -0.249 4.392 4.640 0.002 0.000 0.208 137 D C 1.864 178.139 176.300 -0.042 0.000 0.971 137 D CA 1.344 55.312 54.000 -0.054 0.000 0.867 137 D CB -0.335 40.417 40.800 -0.079 0.000 0.929 137 D HN 0.502 nan 8.370 nan 0.000 0.492 138 L N -0.227 120.974 121.223 -0.035 0.000 2.529 138 L HA 0.162 4.503 4.340 0.002 0.000 0.223 138 L C 2.758 179.621 176.870 -0.011 0.000 1.113 138 L CA -0.155 54.672 54.840 -0.022 0.000 0.861 138 L CB -0.197 41.853 42.059 -0.015 0.000 1.012 138 L HN -0.064 nan 8.230 nan 0.000 0.461 139 R N 0.793 121.287 120.500 -0.010 0.000 2.096 139 R HA -0.144 4.197 4.340 0.002 0.000 0.235 139 R C 0.835 177.135 176.300 0.000 0.000 1.127 139 R CA 1.555 57.655 56.100 0.000 0.000 0.968 139 R CB 0.119 30.423 30.300 0.007 0.000 0.861 139 R HN 0.317 nan 8.270 nan 0.000 0.440 140 D N 0.063 120.460 120.400 -0.006 0.000 2.388 140 D HA -0.017 4.624 4.640 0.002 0.000 0.221 140 D C -0.713 175.581 176.300 -0.009 0.000 1.133 140 D CA 0.090 54.086 54.000 -0.006 0.000 0.831 140 D CB 0.193 40.988 40.800 -0.008 0.000 0.962 140 D HN 0.268 nan 8.370 nan 0.000 0.502 141 D N 0.664 121.058 120.400 -0.010 0.000 2.325 141 D HA 0.050 4.691 4.640 0.002 0.000 0.251 141 D C 1.238 177.535 176.300 -0.005 0.000 1.196 141 D CA -0.305 53.688 54.000 -0.011 0.000 0.866 141 D CB 1.101 41.892 40.800 -0.014 0.000 1.101 141 D HN -0.389 nan 8.370 nan 0.000 0.476 142 K N 2.295 122.692 120.400 -0.005 0.000 2.063 142 K HA -0.120 4.201 4.320 0.002 0.000 0.208 142 K C 0.987 177.587 176.600 0.000 0.000 1.048 142 K CA 1.633 57.918 56.287 -0.002 0.000 0.928 142 K CB -0.118 32.381 32.500 -0.003 0.000 0.713 142 K HN 0.546 nan 8.250 nan 0.000 0.442 143 D N -1.037 119.362 120.400 -0.000 0.000 2.117 143 D HA -0.119 4.522 4.640 0.002 0.000 0.197 143 D C 1.605 177.909 176.300 0.006 0.000 0.987 143 D CA 1.564 55.566 54.000 0.002 0.000 0.829 143 D CB -0.357 40.443 40.800 0.001 0.000 0.961 143 D HN 0.107 nan 8.370 nan 0.000 0.460 144 T N 0.622 115.179 114.554 0.005 0.000 2.684 144 T HA -0.116 4.235 4.350 0.002 0.000 0.267 144 T C 2.056 176.763 174.700 0.011 0.000 1.036 144 T CA 0.737 62.842 62.100 0.009 0.000 1.148 144 T CB -0.332 68.540 68.868 0.007 0.000 0.863 144 T HN 0.159 nan 8.240 nan 0.000 0.436 145 I N 0.772 121.347 120.570 0.008 0.000 2.286 145 I HA -0.147 4.023 4.170 0.002 0.000 0.248 145 I C 2.716 178.839 176.117 0.010 0.000 1.115 145 I CA 1.295 62.600 61.300 0.009 0.000 1.392 145 I CB -0.365 37.638 38.000 0.006 0.000 1.065 145 I HN 0.330 nan 8.210 nan 0.000 0.418 146 E N 0.741 120.946 120.200 0.009 0.000 2.047 146 E HA -0.257 4.094 4.350 0.002 0.000 0.191 146 E C 2.131 178.738 176.600 0.012 0.000 0.987 146 E CA 1.162 57.568 56.400 0.009 0.000 0.799 146 E CB -0.007 29.697 29.700 0.007 0.000 0.752 146 E HN 0.255 nan 8.360 nan 0.000 0.449 147 K N 0.942 121.350 120.400 0.013 0.000 2.032 147 K HA -0.115 4.206 4.320 0.002 0.000 0.209 147 K C 2.093 178.705 176.600 0.020 0.000 1.048 147 K CA 0.871 57.169 56.287 0.017 0.000 0.927 147 K CB -0.251 32.260 32.500 0.019 0.000 0.712 147 K HN 0.040 nan 8.250 nan 0.000 0.441 148 L N 0.544 121.779 121.223 0.021 0.000 2.046 148 L HA -0.234 4.107 4.340 0.002 0.000 0.208 148 L C 2.210 179.092 176.870 0.021 0.000 1.077 148 L CA 1.424 56.278 54.840 0.024 0.000 0.747 148 L CB -0.350 41.724 42.059 0.024 0.000 0.896 148 L HN 0.176 nan 8.230 nan 0.000 0.432 149 K N 0.039 120.449 120.400 0.017 0.000 2.152 149 K HA -0.205 4.116 4.320 0.002 0.000 0.206 149 K C 1.864 178.473 176.600 0.015 0.000 1.048 149 K CA 1.403 57.699 56.287 0.014 0.000 0.933 149 K CB -0.128 32.379 32.500 0.012 0.000 0.721 149 K HN 0.469 nan 8.250 nan 0.000 0.447 150 E N 0.556 120.765 120.200 0.015 0.000 2.204 150 E HA -0.138 4.213 4.350 0.002 0.000 0.194 150 E C 0.977 177.587 176.600 0.017 0.000 0.989 150 E CA 0.866 57.275 56.400 0.015 0.000 0.824 150 E CB 0.096 29.805 29.700 0.015 0.000 0.756 150 E HN 0.194 nan 8.360 nan 0.000 0.477 151 K N 0.469 120.881 120.400 0.020 0.000 2.498 151 K HA 0.091 4.412 4.320 0.002 0.000 0.207 151 K C -0.361 176.253 176.600 0.023 0.000 1.033 151 K CA -0.146 56.154 56.287 0.022 0.000 1.138 151 K CB 0.673 33.189 32.500 0.027 0.000 0.860 151 K HN -0.148 nan 8.250 nan 0.000 0.490 152 K N 0.311 120.722 120.400 0.019 0.000 3.069 152 K HA -0.185 4.136 4.320 0.002 0.000 0.267 152 K C -0.447 176.166 176.600 0.021 0.000 1.082 152 K CA 0.620 56.918 56.287 0.018 0.000 0.782 152 K CB -1.449 31.060 32.500 0.016 0.000 1.230 152 K HN 0.125 nan 8.250 nan 0.000 0.488 153 L N -0.780 120.456 121.223 0.023 0.000 2.313 153 L HA 0.672 5.013 4.340 0.002 0.000 0.268 153 L C 0.687 177.570 176.870 0.021 0.000 1.010 153 L CA -0.310 54.546 54.840 0.026 0.000 0.814 153 L CB 1.805 43.884 42.059 0.034 0.000 1.304 153 L HN 0.156 nan 8.230 nan 0.000 0.441 154 T N 1.093 115.658 114.554 0.019 0.000 2.894 154 T HA 0.677 5.028 4.350 0.002 0.000 0.309 154 T C -2.799 171.904 174.700 0.006 0.000 1.208 154 T CA -1.344 60.763 62.100 0.012 0.000 1.016 154 T CB 1.903 70.776 68.868 0.008 0.000 1.192 154 T HN 0.270 nan 8.240 nan 0.000 0.491 155 P HA 0.272 nan 4.420 nan 0.000 0.269 155 P C -0.373 176.906 177.300 -0.036 0.000 1.215 155 P CA -0.602 62.497 63.100 -0.002 0.000 0.780 155 P CB 0.239 31.944 31.700 0.008 0.000 0.898 156 I N 1.492 122.018 120.570 -0.073 0.000 2.496 156 I HA 0.074 4.245 4.170 0.002 0.000 0.285 156 I C 1.321 177.391 176.117 -0.079 0.000 1.080 156 I CA 0.188 61.363 61.300 -0.208 0.000 1.404 156 I CB -0.214 37.524 38.000 -0.437 0.000 1.403 156 I HN 0.414 nan 8.210 nan 0.000 0.539 157 T N 3.184 117.692 114.554 -0.076 0.000 2.874 157 T HA 0.179 4.530 4.350 0.002 0.000 0.281 157 T C 1.114 175.863 174.700 0.082 0.000 0.994 157 T CA -0.292 61.825 62.100 0.028 0.000 1.015 157 T CB 0.992 69.878 68.868 0.031 0.000 1.028 157 T HN 0.532 nan 8.240 nan 0.000 0.523 158 Y N 2.517 122.867 120.300 0.084 0.000 2.128 158 Y HA 0.049 4.600 4.550 0.001 0.000 0.284 158 Y C -0.983 174.968 175.900 0.086 0.000 1.154 158 Y CA 1.521 59.730 58.100 0.183 0.000 1.149 158 Y CB -1.468 37.090 38.460 0.164 0.000 0.976 158 Y HN 0.522 nan 8.280 nan 0.000 0.505 159 P HA -0.182 nan 4.420 nan 0.000 0.216 159 P C 1.201 178.427 177.300 -0.124 0.000 1.150 159 P CA 2.182 65.279 63.100 -0.005 0.000 0.837 159 P CB -0.105 31.638 31.700 0.071 0.000 0.786 160 Q N -0.868 118.869 119.800 -0.104 0.000 2.061 160 Q HA -0.118 4.223 4.340 0.002 0.000 0.204 160 Q C 2.410 178.318 176.000 -0.153 0.000 0.984 160 Q CA 1.787 57.530 55.803 -0.099 0.000 0.846 160 Q CB -1.097 27.569 28.738 -0.120 0.000 0.902 160 Q HN 0.280 nan 8.270 nan 0.000 0.421 161 G N 0.702 109.256 108.800 -0.409 0.000 2.408 161 G HA2 -0.224 3.736 3.960 0.002 0.000 0.217 161 G HA3 -0.224 3.736 3.960 0.002 0.000 0.217 161 G C 1.355 175.529 174.900 -1.210 0.000 1.150 161 G CA 0.435 45.052 45.100 -0.806 0.000 0.776 161 G HN 0.216 nan 8.290 nan 0.000 0.542 162 L N 1.248 121.873 121.223 -0.997 0.000 2.093 162 L HA 0.227 4.568 4.340 0.002 0.000 0.208 162 L C 3.000 179.684 176.870 -0.310 0.000 1.085 162 L CA 1.958 56.438 54.840 -0.600 0.000 0.755 162 L CB -0.558 41.273 42.059 -0.381 0.000 0.904 162 L HN 0.215 nan 8.230 nan 0.000 0.435 163 A N -1.054 121.622 122.820 -0.240 0.000 1.930 163 A HA -0.218 4.102 4.320 0.002 0.000 0.217 163 A C 2.280 179.764 177.584 -0.167 0.000 1.175 163 A CA 1.872 53.821 52.037 -0.147 0.000 0.627 163 A CB -0.617 18.327 19.000 -0.092 0.000 0.815 163 A HN 0.510 nan 8.150 nan 0.000 0.443 164 M N 0.190 119.676 119.600 -0.191 0.000 2.229 164 M HA 0.046 4.527 4.480 0.002 0.000 0.264 164 M C 2.064 178.226 176.300 -0.230 0.000 1.063 164 M CA 1.534 56.681 55.300 -0.257 0.000 1.114 164 M CB -0.526 31.868 32.600 -0.343 0.000 1.387 164 M HN 0.355 nan 8.290 nan 0.000 0.420 165 A N -0.132 122.570 122.820 -0.196 0.000 1.902 165 A HA -0.211 4.110 4.320 0.002 0.000 0.217 165 A C 2.265 179.780 177.584 -0.115 0.000 1.181 165 A CA 2.029 54.004 52.037 -0.104 0.000 0.623 165 A CB -0.787 18.198 19.000 -0.025 0.000 0.818 165 A HN 0.599 nan 8.150 nan 0.000 0.443 166 K N -0.457 119.871 120.400 -0.120 0.000 2.097 166 K HA -0.198 4.123 4.320 0.002 0.000 0.205 166 K C 1.993 178.505 176.600 -0.146 0.000 1.050 166 K CA 1.610 57.835 56.287 -0.103 0.000 0.938 166 K CB -0.108 32.345 32.500 -0.079 0.000 0.718 166 K HN 0.402 nan 8.250 nan 0.000 0.442 167 E N 1.194 121.281 120.200 -0.187 0.000 2.160 167 E HA -0.179 4.172 4.350 0.002 0.000 0.195 167 E C 1.594 177.957 176.600 -0.396 0.000 0.991 167 E CA 1.633 57.891 56.400 -0.237 0.000 0.810 167 E CB -0.162 29.395 29.700 -0.239 0.000 0.742 167 E HN 0.615 nan 8.360 nan 0.000 0.466 168 I N -4.562 115.718 120.570 -0.483 0.000 3.928 168 I HA 0.464 4.635 4.170 0.002 0.000 0.335 168 I C 1.206 177.044 176.117 -0.466 0.000 1.325 168 I CA 0.312 61.074 61.300 -0.896 0.000 1.107 168 I CB 0.278 37.805 38.000 -0.788 0.000 1.014 168 I HN 0.125 nan 8.210 nan 0.000 0.400 169 G N 1.965 110.628 108.800 -0.229 0.000 2.221 169 G HA2 -0.245 3.716 3.960 0.002 0.000 0.265 169 G HA3 -0.245 3.716 3.960 0.002 0.000 0.265 169 G C 0.434 175.326 174.900 -0.015 0.000 1.041 169 G CA 0.143 45.198 45.100 -0.075 0.000 0.807 169 G HN 0.972 nan 8.290 nan 0.000 0.502 170 A N -0.618 122.189 122.820 -0.022 0.000 2.498 170 A HA 0.609 4.929 4.320 0.002 0.000 0.239 170 A C 1.787 179.400 177.584 0.049 0.000 1.068 170 A CA 0.616 52.677 52.037 0.040 0.000 0.766 170 A CB 0.683 19.721 19.000 0.062 0.000 1.003 170 A HN 1.662 nan 8.150 nan 0.000 0.497 171 V N -1.595 118.357 119.914 0.064 0.000 3.129 171 V HA 0.292 4.413 4.120 0.002 0.000 0.259 171 V C 0.548 176.679 176.094 0.061 0.000 1.116 171 V CA 1.540 63.874 62.300 0.057 0.000 1.127 171 V CB -1.017 30.839 31.823 0.056 0.000 0.742 171 V HN 0.713 nan 8.190 nan 0.000 0.474 172 K N -0.550 119.895 120.400 0.075 0.000 2.546 172 K HA 0.514 4.835 4.320 0.002 0.000 0.264 172 K C -1.897 174.789 176.600 0.144 0.000 0.937 172 K CA -0.652 55.688 56.287 0.088 0.000 0.833 172 K CB 2.071 34.596 32.500 0.043 0.000 1.378 172 K HN 0.192 nan 8.250 nan 0.000 0.432 173 Y N 3.880 124.192 120.300 0.020 0.000 2.341 173 Y HA 0.708 5.259 4.550 0.001 0.000 0.338 173 Y C -1.688 174.236 175.900 0.039 0.000 0.965 173 Y CA -0.882 57.229 58.100 0.017 0.000 1.108 173 Y CB 0.878 39.315 38.460 -0.039 0.000 1.180 173 Y HN 0.489 nan 8.280 nan 0.000 0.458 174 L N 5.520 126.380 121.223 -0.605 0.000 2.388 174 L HA 0.562 4.903 4.340 0.002 0.000 0.264 174 L C -1.010 175.462 176.870 -0.664 0.000 0.998 174 L CA -0.888 53.642 54.840 -0.517 0.000 0.817 174 L CB 2.684 44.581 42.059 -0.271 0.000 1.338 174 L HN 0.588 nan 8.230 nan 0.000 0.414 175 E N 1.287 121.226 120.200 -0.436 0.000 2.212 175 E HA 0.643 4.994 4.350 0.002 0.000 0.268 175 E C -1.231 175.257 176.600 -0.187 0.000 0.902 175 E CA -0.673 55.546 56.400 -0.301 0.000 0.779 175 E CB 2.498 32.103 29.700 -0.159 0.000 1.172 175 E HN 0.671 nan 8.360 nan 0.000 0.409 176 C N -0.172 119.028 119.300 -0.166 0.000 3.288 176 C HA 0.786 5.247 4.460 0.002 0.000 0.318 176 C C -0.638 174.306 174.990 -0.078 0.000 1.356 176 C CA -0.895 58.060 59.018 -0.105 0.000 1.359 176 C CB 1.391 29.071 27.740 -0.100 0.000 1.688 176 C HN 0.607 nan 8.230 nan 0.000 0.467 177 S N 0.328 116.002 115.700 -0.044 0.000 2.596 177 S HA 0.625 5.096 4.470 0.002 0.000 0.318 177 S C 0.865 175.472 174.600 0.013 0.000 1.097 177 S CA 0.279 58.459 58.200 -0.033 0.000 1.080 177 S CB 1.242 64.408 63.200 -0.055 0.000 0.991 177 S HN 1.884 nan 8.310 nan 0.000 0.471 178 A N 4.771 127.632 122.820 0.069 0.000 1.978 178 A HA -0.039 4.282 4.320 0.002 0.000 0.220 178 A C 1.883 179.576 177.584 0.182 0.000 1.170 178 A CA 1.550 53.699 52.037 0.186 0.000 0.636 178 A CB -0.637 18.539 19.000 0.293 0.000 0.810 178 A HN 0.841 nan 8.150 nan 0.000 0.448 179 L N 0.251 121.408 121.223 -0.111 0.000 2.027 179 L HA -0.082 4.259 4.340 0.002 0.000 0.206 179 L C 2.559 179.284 176.870 -0.241 0.000 1.074 179 L CA 2.961 57.467 54.840 -0.558 0.000 0.745 179 L CB -0.839 40.776 42.059 -0.739 0.000 0.898 179 L HN 0.511 nan 8.230 nan 0.000 0.433 180 T N -4.530 109.943 114.554 -0.136 0.000 3.065 180 T HA 0.052 4.403 4.350 0.002 0.000 0.252 180 T C 0.978 175.662 174.700 -0.027 0.000 1.099 180 T CA 0.481 62.533 62.100 -0.079 0.000 1.063 180 T CB -0.081 68.744 68.868 -0.071 0.000 0.948 180 T HN 0.558 nan 8.240 nan 0.000 0.506 181 Q N -0.406 119.395 119.800 0.002 0.000 2.416 181 Q HA -0.203 4.138 4.340 0.002 0.000 0.235 181 Q C 0.354 176.369 176.000 0.026 0.000 0.773 181 Q CA 0.617 56.443 55.803 0.039 0.000 1.286 181 Q CB -1.587 27.181 28.738 0.051 0.000 1.556 181 Q HN 0.684 nan 8.270 nan 0.000 0.650 182 R N 0.515 121.013 120.500 -0.003 0.000 2.449 182 R HA 0.225 4.566 4.340 0.002 0.000 0.296 182 R C 1.341 177.632 176.300 -0.016 0.000 1.047 182 R CA 1.494 57.587 56.100 -0.012 0.000 1.018 182 R CB 0.047 30.330 30.300 -0.028 0.000 0.962 182 R HN 0.379 nan 8.270 nan 0.000 0.428 183 G N 3.535 112.326 108.800 -0.014 0.000 2.189 183 G HA2 -0.332 3.629 3.960 0.002 0.000 0.267 183 G HA3 -0.332 3.629 3.960 0.002 0.000 0.267 183 G C 0.450 175.336 174.900 -0.023 0.000 0.975 183 G CA 0.424 45.504 45.100 -0.034 0.000 0.644 183 G HN 0.580 nan 8.290 nan 0.000 0.537 184 L N 0.528 121.772 121.223 0.035 0.000 2.044 184 L HA 0.262 4.603 4.340 0.002 0.000 0.205 184 L C 2.692 179.659 176.870 0.163 0.000 1.075 184 L CA 2.926 57.826 54.840 0.101 0.000 0.747 184 L CB -0.523 41.643 42.059 0.178 0.000 0.903 184 L HN 0.354 nan 8.230 nan 0.000 0.435 185 K N -1.368 119.155 120.400 0.206 0.000 2.103 185 K HA -0.134 4.187 4.320 0.002 0.000 0.207 185 K C 1.845 178.516 176.600 0.119 0.000 1.048 185 K CA 1.783 58.231 56.287 0.270 0.000 0.930 185 K CB -0.418 32.227 32.500 0.242 0.000 0.716 185 K HN 0.367 nan 8.250 nan 0.000 0.444 186 T N 1.111 115.681 114.554 0.026 0.000 2.821 186 T HA -0.093 4.258 4.350 0.002 0.000 0.267 186 T C 2.016 176.638 174.700 -0.129 0.000 1.046 186 T CA 0.949 63.029 62.100 -0.032 0.000 1.139 186 T CB -0.189 68.655 68.868 -0.041 0.000 0.871 186 T HN -0.053 nan 8.240 nan 0.000 0.454 187 V N 1.002 120.766 119.914 -0.251 0.000 2.278 187 V HA -0.214 3.907 4.120 0.002 0.000 0.251 187 V C 2.076 177.791 176.094 -0.632 0.000 1.062 187 V CA 1.915 63.906 62.300 -0.514 0.000 1.038 187 V CB -0.710 30.645 31.823 -0.781 0.000 0.646 187 V HN 0.460 nan 8.190 nan 0.000 0.447 188 F N -0.257 119.522 119.950 -0.284 0.000 2.335 188 F HA 0.002 4.530 4.527 0.001 0.000 0.296 188 F C 2.248 177.979 175.800 -0.114 0.000 1.091 188 F CA 0.952 58.776 58.000 -0.294 0.000 1.399 188 F CB -0.626 37.946 39.000 -0.712 0.000 1.067 188 F HN 0.153 nan 8.300 nan 0.000 0.520 189 D N 0.416 120.855 120.400 0.064 0.000 2.123 189 D HA -0.146 4.495 4.640 0.002 0.000 0.196 189 D C 2.082 178.392 176.300 0.018 0.000 0.992 189 D CA 1.213 55.251 54.000 0.062 0.000 0.833 189 D CB -0.230 40.606 40.800 0.060 0.000 0.954 189 D HN 0.236 nan 8.370 nan 0.000 0.455 190 E N 0.516 120.696 120.200 -0.033 0.000 2.107 190 E HA -0.015 4.336 4.350 0.002 0.000 0.191 190 E C 2.111 178.695 176.600 -0.027 0.000 0.982 190 E CA 0.562 56.944 56.400 -0.031 0.000 0.809 190 E CB -0.210 29.459 29.700 -0.051 0.000 0.756 190 E HN 0.188 nan 8.360 nan 0.000 0.459 191 A N 1.361 124.145 122.820 -0.060 0.000 1.908 191 A HA -0.174 4.147 4.320 0.002 0.000 0.218 191 A C 2.326 179.923 177.584 0.022 0.000 1.181 191 A CA 1.227 53.248 52.037 -0.027 0.000 0.627 191 A CB -0.681 18.289 19.000 -0.050 0.000 0.818 191 A HN 0.173 nan 8.150 nan 0.000 0.445 192 I N -1.036 119.560 120.570 0.042 0.000 2.179 192 I HA -0.268 3.903 4.170 0.002 0.000 0.242 192 I C 2.762 178.904 176.117 0.042 0.000 1.088 192 I CA 1.460 62.793 61.300 0.055 0.000 1.357 192 I CB -0.331 37.714 38.000 0.075 0.000 1.051 192 I HN 0.276 nan 8.210 nan 0.000 0.409 193 R N 0.716 121.237 120.500 0.035 0.000 2.105 193 R HA -0.153 4.188 4.340 0.002 0.000 0.239 193 R C 2.371 178.689 176.300 0.031 0.000 1.135 193 R CA 1.428 57.547 56.100 0.031 0.000 0.967 193 R CB -0.502 29.814 30.300 0.026 0.000 0.861 193 R HN 0.379 nan 8.270 nan 0.000 0.442 194 A N 0.348 123.186 122.820 0.030 0.000 2.070 194 A HA -0.091 4.230 4.320 0.002 0.000 0.220 194 A C 2.143 179.751 177.584 0.039 0.000 1.159 194 A CA 1.278 53.337 52.037 0.036 0.000 0.656 194 A CB -0.072 18.952 19.000 0.040 0.000 0.800 194 A HN 0.135 nan 8.150 nan 0.000 0.453 195 V N -0.726 119.210 119.914 0.037 0.000 2.672 195 V HA -0.022 4.099 4.120 0.002 0.000 0.242 195 V C 2.294 178.408 176.094 0.033 0.000 1.059 195 V CA 1.031 63.353 62.300 0.036 0.000 1.081 195 V CB -0.502 31.341 31.823 0.034 0.000 0.752 195 V HN 0.519 nan 8.190 nan 0.000 0.472 196 L N -0.438 120.805 121.223 0.033 0.000 2.217 196 L HA -0.033 4.308 4.340 0.002 0.000 0.211 196 L C 0.691 177.577 176.870 0.028 0.000 1.107 196 L CA 0.716 55.574 54.840 0.030 0.000 0.783 196 L CB -0.240 41.837 42.059 0.031 0.000 0.919 196 L HN 0.382 nan 8.230 nan 0.000 0.442 197 C N 0.923 120.241 119.300 0.029 0.000 3.335 197 C HA 0.359 4.820 4.460 0.002 0.000 0.217 197 C C -2.030 172.978 174.990 0.030 0.000 1.330 197 C CA -1.523 57.511 59.018 0.028 0.000 1.470 197 C CB -0.327 27.429 27.740 0.026 0.000 1.806 197 C HN 0.133 nan 8.230 nan 0.000 0.468 198 P HA 0.339 nan 4.420 nan 0.000 0.279 198 P C -1.622 175.697 177.300 0.031 0.000 1.239 198 P CA -0.379 62.742 63.100 0.033 0.000 0.789 198 P CB 0.020 31.741 31.700 0.035 0.000 0.933 199 P HA 0.000 nan 4.420 nan 0.000 0.216 199 P CA 0.000 63.117 63.100 0.028 0.000 0.800 199 P CB 0.000 31.718 31.700 0.030 0.000 0.726