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 1xm1_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK SLEIXIVEGS DAEIGMSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT ENDLLVRIGK HSRTRYRNIE KISMLEKIYI HPRYNWENLD DATA SEQUENCE RDIALMKLKK PVAFSDYIHP VcLPDRETLL QAGYKGRVTG WGNLKETWKG DATA SEQUENCE QPSVLQVVNL PIVERPVcKD STRIRITDNM FcAYKKRGDA cEGDSGGPFV DATA SEQUENCE MKSNNRWYQM GIVSWGEXGc RDGKYGFYTH VFRLKKWIQK VIDQF 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.130 174.090 0.066 0.000 1.270 1 c CA 0.000 56.352 56.329 0.038 0.000 1.963 1 c CB 0.000 42.475 42.510 -0.058 0.000 2.134 2 G N 0.878 109.757 108.800 0.132 0.000 2.168 2 G HA2 -0.193 3.758 3.960 -0.014 0.000 0.263 2 G HA3 -0.193 3.758 3.960 -0.014 0.000 0.263 2 G C -0.335 174.820 174.900 0.425 0.000 0.977 2 G CA 0.687 45.874 45.100 0.146 0.000 0.659 2 G HN 1.402 nan 8.290 nan 0.000 0.533 3 L N 1.031 122.482 121.223 0.380 0.000 2.301 3 L HA 0.483 4.814 4.340 -0.014 0.000 0.278 3 L C 0.802 177.682 176.870 0.015 0.000 1.022 3 L CA -0.928 54.052 54.840 0.232 0.000 0.854 3 L CB 1.138 43.277 42.059 0.133 0.000 1.226 3 L HN 0.084 nan 8.230 nan 0.000 0.429 4 R N 3.424 123.984 120.500 0.099 0.000 2.442 4 R HA 0.141 4.472 4.340 -0.014 0.000 0.291 4 R C -1.593 174.607 176.300 -0.167 0.000 1.069 4 R CA -1.490 54.543 56.100 -0.112 0.000 1.022 4 R CB 0.541 30.830 30.300 -0.018 0.000 0.976 4 R HN 0.269 nan 8.270 nan 0.000 0.443 5 P HA -0.179 nan 4.420 nan 0.000 0.216 5 P C 0.617 177.774 177.300 -0.238 0.000 1.153 5 P CA 1.401 64.344 63.100 -0.262 0.000 0.858 5 P CB 0.201 31.727 31.700 -0.290 0.000 0.789 6 L N -4.069 116.985 121.223 -0.282 0.000 2.591 6 L HA 0.095 4.426 4.340 -0.014 0.000 0.228 6 L C 1.185 177.583 176.870 -0.787 0.000 1.133 6 L CA 0.457 55.005 54.840 -0.487 0.000 0.880 6 L CB -0.244 41.483 42.059 -0.553 0.000 1.033 6 L HN -0.019 nan 8.230 nan 0.000 0.450 7 F N -0.943 118.951 119.950 -0.094 0.000 1.997 7 F HA 0.127 4.645 4.527 -0.014 0.000 0.217 7 F C 2.090 177.890 175.800 -0.001 0.000 1.228 7 F CA -0.356 57.627 58.000 -0.029 0.000 1.297 7 F CB -0.224 38.781 39.000 0.009 0.000 1.821 7 F HN -0.315 nan 8.300 nan 0.000 0.270 8 E N 1.050 121.403 120.200 0.256 0.000 2.086 8 E HA -0.240 4.101 4.350 -0.014 0.000 0.200 8 E C 1.771 178.406 176.600 0.058 0.000 1.012 8 E CA 1.752 58.241 56.400 0.149 0.000 0.812 8 E CB -0.283 29.518 29.700 0.168 0.000 0.743 8 E HN 0.134 nan 8.360 nan 0.000 0.453 9 K N 0.362 120.769 120.400 0.010 0.000 2.113 9 K HA -0.168 4.144 4.320 -0.014 0.000 0.208 9 K C 1.343 177.920 176.600 -0.038 0.000 1.047 9 K CA 1.683 57.952 56.287 -0.032 0.000 0.928 9 K CB 0.016 32.466 32.500 -0.084 0.000 0.716 9 K HN 0.180 nan 8.250 nan 0.000 0.446 10 K N -1.261 119.106 120.400 -0.056 0.000 2.455 10 K HA 0.248 4.559 4.320 -0.014 0.000 0.206 10 K C 0.038 176.615 176.600 -0.038 0.000 1.027 10 K CA 0.239 56.488 56.287 -0.063 0.000 1.113 10 K CB 0.935 33.369 32.500 -0.110 0.000 0.850 10 K HN -0.086 nan 8.250 nan 0.000 0.503 11 S N 0.463 116.162 115.700 -0.003 0.000 3.641 11 S HA -0.128 4.333 4.470 -0.014 0.000 0.346 11 S C -0.196 174.425 174.600 0.035 0.000 1.074 11 S CA 0.269 58.483 58.200 0.023 0.000 1.026 11 S CB -1.393 61.814 63.200 0.011 0.000 0.908 11 S HN 0.468 nan 8.310 nan 0.000 0.479 12 L N 1.057 122.309 121.223 0.048 0.000 2.331 12 L HA 0.604 4.935 4.340 -0.014 0.000 0.275 12 L C 0.822 177.859 176.870 0.279 0.000 1.022 12 L CA -0.836 54.053 54.840 0.083 0.000 0.812 12 L CB 1.445 43.466 42.059 -0.063 0.000 1.257 12 L HN 0.346 nan 8.230 nan 0.000 0.435 13 E N 1.618 121.976 120.200 0.264 0.000 2.601 13 E HA 0.563 4.904 4.350 -0.014 0.000 0.250 13 E C -0.071 176.725 176.600 0.326 0.000 1.099 13 E CA -0.987 55.579 56.400 0.276 0.000 0.968 13 E CB 1.409 31.188 29.700 0.132 0.000 1.290 13 E HN 0.326 nan 8.360 nan 0.000 0.505 17 V N 5.807 125.744 119.914 0.039 0.000 2.427 17 V HA 0.492 4.604 4.120 -0.014 0.000 0.286 17 V C 0.649 176.769 176.094 0.043 0.000 1.034 17 V CA -0.355 61.967 62.300 0.037 0.000 0.893 17 V CB 1.421 33.267 31.823 0.038 0.000 0.982 17 V HN 0.851 nan 8.190 nan 0.000 0.452 18 E N 1.579 121.799 120.200 0.035 0.000 2.637 18 E HA -0.180 4.162 4.350 -0.014 0.000 0.265 18 E C 0.552 177.175 176.600 0.038 0.000 1.073 18 E CA 1.051 57.473 56.400 0.035 0.000 0.778 18 E CB -1.359 28.368 29.700 0.044 0.000 1.362 18 E HN 1.001 nan 8.360 nan 0.000 0.413 19 G N -0.177 108.638 108.800 0.026 0.000 2.849 19 G HA2 0.725 4.677 3.960 -0.014 0.000 0.174 19 G HA3 0.725 4.677 3.960 -0.014 0.000 0.174 19 G C 0.011 174.914 174.900 0.004 0.000 1.370 19 G CA 0.433 45.543 45.100 0.017 0.000 1.040 19 G HN 0.507 nan 8.290 nan 0.000 0.582 20 S N -1.543 114.150 115.700 -0.012 0.000 2.643 20 S HA 0.431 4.892 4.470 -0.014 0.000 0.270 20 S C -1.936 172.647 174.600 -0.028 0.000 1.166 20 S CA -0.803 57.389 58.200 -0.013 0.000 0.815 20 S CB 1.618 64.816 63.200 -0.004 0.000 1.139 20 S HN 0.313 nan 8.310 nan 0.000 0.472 21 D N 1.836 122.227 120.400 -0.014 0.000 2.450 21 D HA 0.509 5.141 4.640 -0.014 0.000 0.247 21 D C 0.555 176.858 176.300 0.005 0.000 1.162 21 D CA 0.640 54.635 54.000 -0.009 0.000 0.879 21 D CB 0.796 41.613 40.800 0.028 0.000 1.163 21 D HN 0.875 nan 8.370 nan 0.000 0.472 22 A N 3.291 126.106 122.820 -0.008 0.000 2.445 22 A HA 0.158 4.469 4.320 -0.014 0.000 0.242 22 A C 0.603 178.252 177.584 0.108 0.000 1.075 22 A CA -0.318 51.719 52.037 -0.000 0.000 0.777 22 A CB 0.280 19.241 19.000 -0.064 0.000 1.013 22 A HN 0.560 nan 8.150 nan 0.000 0.493 23 E N 0.590 120.803 120.200 0.022 0.000 2.371 23 E HA 0.269 4.611 4.350 -0.014 0.000 0.257 23 E C -0.481 176.130 176.600 0.019 0.000 1.134 23 E CA -0.303 56.129 56.400 0.054 0.000 0.919 23 E CB 0.697 30.461 29.700 0.107 0.000 1.025 23 E HN 0.582 nan 8.360 nan 0.000 0.438 24 I N 1.595 122.138 120.570 -0.045 0.000 2.598 24 I HA -0.030 4.132 4.170 -0.014 0.000 0.284 24 I C 1.361 177.532 176.117 0.090 0.000 1.140 24 I CA 0.918 62.158 61.300 -0.100 0.000 1.420 24 I CB 0.099 38.022 38.000 -0.129 0.000 1.387 24 I HN 0.895 nan 8.210 nan 0.000 0.553 25 G N 5.070 113.914 108.800 0.074 0.000 2.184 25 G HA2 -0.357 3.595 3.960 -0.014 0.000 0.264 25 G HA3 -0.357 3.595 3.960 -0.014 0.000 0.264 25 G C 0.957 175.858 174.900 0.002 0.000 0.975 25 G CA 0.578 45.700 45.100 0.038 0.000 0.642 25 G HN 0.679 nan 8.290 nan 0.000 0.536 26 M N 0.203 119.765 119.600 -0.063 0.000 2.279 26 M HA 0.141 4.613 4.480 -0.014 0.000 0.264 26 M C 1.483 177.392 176.300 -0.652 0.000 1.062 26 M CA 2.007 57.058 55.300 -0.414 0.000 1.099 26 M CB 0.149 32.523 32.600 -0.376 0.000 1.394 26 M HN 0.378 nan 8.290 nan 0.000 0.426 27 S N 0.143 115.463 115.700 -0.634 0.000 2.300 27 S HA 0.302 4.763 4.470 -0.014 0.000 0.172 27 S C -1.839 172.141 174.600 -1.033 0.000 1.484 27 S CA -1.302 56.292 58.200 -1.010 0.000 1.265 27 S CB 0.412 63.278 63.200 -0.556 0.000 1.313 27 S HN 0.214 nan 8.310 nan 0.000 0.387 28 P HA -0.082 nan 4.420 nan 0.000 0.222 28 P C 0.717 177.826 177.300 -0.319 0.000 1.142 28 P CA 1.013 63.790 63.100 -0.538 0.000 0.788 28 P CB -0.330 31.113 31.700 -0.430 0.000 0.767 29 W N -0.859 120.426 121.300 -0.025 0.000 3.290 29 W HA 0.435 5.089 4.660 -0.011 0.000 0.287 29 W C 0.620 177.160 176.519 0.036 0.000 1.288 29 W CA -0.773 56.568 57.345 -0.007 0.000 1.725 29 W CB -1.504 27.941 29.460 -0.026 0.000 1.103 29 W HN -0.141 nan 8.180 nan 0.000 0.670 30 Q N 2.113 121.957 119.800 0.074 0.000 2.289 30 Q HA 0.327 4.658 4.340 -0.014 0.000 0.273 30 Q C -0.782 175.379 176.000 0.268 0.000 1.029 30 Q CA 0.206 56.104 55.803 0.159 0.000 0.896 30 Q CB 0.922 29.648 28.738 -0.021 0.000 1.182 30 Q HN 0.110 nan 8.270 nan 0.000 0.385 31 V N 5.587 125.691 119.914 0.317 0.000 2.680 31 V HA 0.438 4.549 4.120 -0.014 0.000 0.309 31 V C -0.438 175.880 176.094 0.374 0.000 1.052 31 V CA -0.870 61.615 62.300 0.308 0.000 0.908 31 V CB 1.922 33.881 31.823 0.227 0.000 1.001 31 V HN 0.927 nan 8.190 nan 0.000 0.431 32 M N 5.094 124.829 119.600 0.225 0.000 2.101 32 M HA 0.531 5.002 4.480 -0.014 0.000 0.340 32 M C -1.306 175.065 176.300 0.119 0.000 1.057 32 M CA -0.864 54.501 55.300 0.109 0.000 0.984 32 M CB 1.161 33.577 32.600 -0.307 0.000 1.560 32 M HN 0.610 nan 8.290 nan 0.000 0.435 33 L N 6.282 127.596 121.223 0.153 0.000 2.361 33 L HA 0.413 4.744 4.340 -0.014 0.000 0.278 33 L C -1.818 175.163 176.870 0.185 0.000 1.113 33 L CA 0.593 55.517 54.840 0.140 0.000 0.849 33 L CB 0.311 42.430 42.059 0.101 0.000 1.155 33 L HN 0.663 nan 8.230 nan 0.000 0.452 34 F N 5.545 125.483 119.950 -0.019 0.000 2.482 34 F HA 0.533 5.051 4.527 -0.015 0.000 0.331 34 F C 0.389 176.173 175.800 -0.026 0.000 1.115 34 F CA -0.611 57.367 58.000 -0.037 0.000 0.955 34 F CB 1.027 39.995 39.000 -0.052 0.000 1.136 34 F HN 0.649 nan 8.300 nan 0.000 0.452 35 R N 2.042 122.217 120.500 -0.543 0.000 2.650 35 R HA 0.362 4.694 4.340 -0.014 0.000 0.232 35 R C -0.310 175.707 176.300 -0.471 0.000 1.247 35 R CA -0.394 55.466 56.100 -0.401 0.000 1.061 35 R CB 0.712 30.814 30.300 -0.329 0.000 1.279 35 R HN 0.624 nan 8.270 nan 0.000 0.549 36 S N 1.484 117.102 115.700 -0.136 0.000 2.510 36 S HA 0.210 4.671 4.470 -0.014 0.000 0.279 36 S C -1.963 172.576 174.600 -0.101 0.000 1.284 36 S CA -1.359 56.776 58.200 -0.108 0.000 1.059 36 S CB 0.472 63.633 63.200 -0.063 0.000 0.901 36 S HN 0.405 nan 8.310 nan 0.000 0.491 37 P HA 0.107 nan 4.420 nan 0.000 0.276 37 P C -0.891 176.301 177.300 -0.179 0.000 1.235 37 P CA -0.362 62.678 63.100 -0.100 0.000 0.772 37 P CB 0.383 32.043 31.700 -0.068 0.000 0.871 38 Q N 2.504 122.198 119.800 -0.177 0.000 2.362 38 Q HA -0.012 4.319 4.340 -0.014 0.000 0.305 38 Q C 0.538 176.316 176.000 -0.370 0.000 1.120 38 Q CA 1.039 56.641 55.803 -0.336 0.000 1.011 38 Q CB -0.028 28.710 28.738 0.000 0.000 1.048 38 Q HN 0.563 nan 8.270 nan 0.000 0.386 39 E N 1.829 121.580 120.200 -0.748 0.000 2.437 39 E HA 0.402 4.743 4.350 -0.014 0.000 0.280 39 E C -1.481 174.887 176.600 -0.385 0.000 1.044 39 E CA -0.989 55.191 56.400 -0.368 0.000 0.826 39 E CB 0.816 30.405 29.700 -0.185 0.000 1.358 39 E HN 0.410 nan 8.360 nan 0.000 0.459 40 L N 2.531 123.739 121.223 -0.024 0.000 2.313 40 L HA 0.288 4.620 4.340 -0.014 0.000 0.282 40 L C -0.063 176.814 176.870 0.013 0.000 1.092 40 L CA -0.422 54.462 54.840 0.073 0.000 0.831 40 L CB 0.361 42.480 42.059 0.100 0.000 1.159 40 L HN 0.723 nan 8.230 nan 0.000 0.442 41 L N 4.533 125.766 121.223 0.016 0.000 2.200 41 L HA 0.189 4.520 4.340 -0.014 0.000 0.200 41 L C 0.504 177.403 176.870 0.049 0.000 1.072 41 L CA 0.292 55.137 54.840 0.009 0.000 0.787 41 L CB 0.170 42.222 42.059 -0.012 0.000 0.957 41 L HN 0.645 nan 8.230 nan 0.000 0.459 42 c N -2.183 116.469 118.600 0.085 0.000 3.272 42 c HA 0.614 5.176 4.570 -0.014 0.000 0.363 42 c C 0.229 174.428 174.090 0.182 0.000 1.514 42 c CA -0.928 55.467 56.329 0.109 0.000 1.185 42 c CB 1.012 43.550 42.510 0.046 0.000 1.716 42 c HN 0.410 nan 8.230 nan 0.000 0.440 43 G N -0.108 108.809 108.800 0.195 0.000 2.521 43 G HA2 0.900 4.851 3.960 -0.014 0.000 0.323 43 G HA3 0.900 4.851 3.960 -0.014 0.000 0.323 43 G C -0.705 174.319 174.900 0.206 0.000 1.211 43 G CA 0.429 45.687 45.100 0.263 0.000 0.979 43 G HN 1.661 nan 8.290 nan 0.000 0.490 44 A N -0.862 122.098 122.820 0.232 0.000 2.467 44 A HA 0.868 5.180 4.320 -0.014 0.000 0.301 44 A C -0.500 177.220 177.584 0.228 0.000 1.126 44 A CA 0.193 52.354 52.037 0.206 0.000 0.632 44 A CB 0.997 20.109 19.000 0.188 0.000 1.331 44 A HN 2.217 nan 8.150 nan 0.000 0.482 45 S N -0.252 115.580 115.700 0.220 0.000 2.541 45 S HA 0.659 5.121 4.470 -0.014 0.000 0.271 45 S C -1.189 173.547 174.600 0.227 0.000 1.133 45 S CA -0.623 57.721 58.200 0.240 0.000 0.876 45 S CB 1.512 64.838 63.200 0.209 0.000 1.105 45 S HN 1.428 nan 8.310 nan 0.000 0.470 46 L N 4.307 125.679 121.223 0.248 0.000 2.265 46 L HA 0.489 4.820 4.340 -0.014 0.000 0.288 46 L C 0.438 177.415 176.870 0.178 0.000 1.058 46 L CA -0.565 54.404 54.840 0.215 0.000 0.809 46 L CB 0.800 42.978 42.059 0.198 0.000 1.179 46 L HN 1.002 nan 8.230 nan 0.000 0.429 47 I N 1.464 122.145 120.570 0.186 0.000 4.082 47 I HA 0.261 4.422 4.170 -0.014 0.000 0.337 47 I C 0.344 176.560 176.117 0.164 0.000 1.352 47 I CA -0.091 61.292 61.300 0.140 0.000 1.097 47 I CB 0.545 38.625 38.000 0.134 0.000 1.048 47 I HN 0.559 nan 8.210 nan 0.000 0.393 48 S N 0.586 116.429 115.700 0.238 0.000 2.669 48 S HA 0.129 4.591 4.470 -0.014 0.000 0.266 48 S C -0.274 174.556 174.600 0.384 0.000 1.149 48 S CA 0.020 58.405 58.200 0.309 0.000 0.842 48 S CB 0.661 64.059 63.200 0.330 0.000 1.160 48 S HN 0.269 nan 8.310 nan 0.000 0.487 49 D N 0.168 120.788 120.400 0.366 0.000 2.348 49 D HA 0.055 4.686 4.640 -0.014 0.000 0.216 49 D C 1.162 177.528 176.300 0.110 0.000 0.970 49 D CA 0.523 54.667 54.000 0.240 0.000 0.889 49 D CB -0.226 40.527 40.800 -0.078 0.000 0.912 49 D HN 0.557 nan 8.370 nan 0.000 0.524 50 R N -1.687 118.858 120.500 0.077 0.000 2.531 50 R HA 0.200 4.532 4.340 -0.014 0.000 0.316 50 R C -0.534 175.545 176.300 -0.369 0.000 0.955 50 R CA -0.318 55.682 56.100 -0.166 0.000 1.120 50 R CB 0.515 30.643 30.300 -0.287 0.000 1.361 50 R HN 0.071 nan 8.270 nan 0.000 0.534 51 W N 0.846 122.203 121.300 0.096 0.000 2.656 51 W HA 0.474 5.128 4.660 -0.010 0.000 0.327 51 W C -0.572 176.010 176.519 0.106 0.000 1.041 51 W CA -0.695 56.703 57.345 0.088 0.000 1.229 51 W CB 1.769 31.262 29.460 0.056 0.000 1.397 51 W HN -0.357 nan 8.180 nan 0.000 0.479 52 V N 5.081 125.204 119.914 0.347 0.000 2.448 52 V HA 0.392 4.503 4.120 -0.014 0.000 0.295 52 V C -0.611 175.654 176.094 0.285 0.000 1.025 52 V CA -1.012 61.450 62.300 0.269 0.000 0.859 52 V CB 1.352 33.292 31.823 0.195 0.000 0.988 52 V HN 0.376 nan 8.190 nan 0.000 0.431 53 L N 4.720 126.091 121.223 0.246 0.000 2.343 53 L HA 0.886 5.218 4.340 -0.014 0.000 0.275 53 L C 0.069 177.061 176.870 0.203 0.000 1.056 53 L CA 1.068 56.048 54.840 0.233 0.000 0.804 53 L CB 1.865 44.049 42.059 0.209 0.000 1.203 53 L HN 0.861 nan 8.230 nan 0.000 0.440 54 T N 2.380 117.048 114.554 0.191 0.000 2.661 54 T HA 0.730 5.071 4.350 -0.014 0.000 0.305 54 T C -1.556 173.199 174.700 0.091 0.000 1.441 54 T CA -0.057 62.124 62.100 0.135 0.000 0.999 54 T CB 0.868 69.799 68.868 0.105 0.000 1.650 54 T HN 0.885 nan 8.240 nan 0.000 0.489 55 A N 0.731 123.555 122.820 0.006 0.000 2.331 55 A HA 0.716 5.028 4.320 -0.014 0.000 0.283 55 A C 1.503 178.979 177.584 -0.181 0.000 1.142 55 A CA 0.347 52.344 52.037 -0.067 0.000 0.812 55 A CB 0.272 19.190 19.000 -0.136 0.000 1.074 55 A HN 1.223 nan 8.150 nan 0.000 0.497 56 A N 1.568 124.239 122.820 -0.248 0.000 1.940 56 A HA -0.183 4.128 4.320 -0.014 0.000 0.219 56 A C 1.817 179.187 177.584 -0.357 0.000 1.176 56 A CA 1.830 53.584 52.037 -0.470 0.000 0.631 56 A CB -1.053 17.249 19.000 -1.163 0.000 0.814 56 A HN 1.123 nan 8.150 nan 0.000 0.446 57 H N -1.628 117.341 119.070 -0.168 0.000 2.543 57 H HA -0.086 4.460 4.556 -0.017 0.000 0.286 57 H C 1.745 177.104 175.328 0.051 0.000 1.037 57 H CA 1.345 57.443 56.048 0.084 0.000 1.250 57 H CB -0.782 29.097 29.762 0.195 0.000 1.373 57 H HN 0.425 nan 8.280 nan 0.000 0.580 58 c N 1.058 119.412 118.600 -0.409 0.000 2.446 58 c HA 0.198 4.759 4.570 -0.014 0.000 0.279 58 c C 1.504 175.544 174.090 -0.083 0.000 1.366 58 c CA -0.079 56.105 56.329 -0.242 0.000 1.763 58 c CB -0.652 41.725 42.510 -0.222 0.000 1.929 58 c HN 0.353 nan 8.230 nan 0.000 0.509 59 L N -0.545 120.637 121.223 -0.067 0.000 2.304 59 L HA 0.457 4.788 4.340 -0.014 0.000 0.268 59 L C 0.331 177.194 176.870 -0.012 0.000 1.010 59 L CA -0.051 54.771 54.840 -0.030 0.000 0.813 59 L CB 1.213 43.259 42.059 -0.022 0.000 1.315 59 L HN -0.062 nan 8.230 nan 0.000 0.445 60 T N -1.630 112.902 114.554 -0.037 0.000 2.944 60 T HA 0.182 4.523 4.350 -0.014 0.000 0.284 60 T C 0.981 175.657 174.700 -0.039 0.000 1.010 60 T CA -0.564 61.511 62.100 -0.041 0.000 1.025 60 T CB 1.046 69.890 68.868 -0.041 0.000 1.079 60 T HN 0.658 nan 8.240 nan 0.000 0.516 61 E N 2.732 122.903 120.200 -0.048 0.000 2.119 61 E HA -0.292 4.050 4.350 -0.014 0.000 0.221 61 E C 1.691 178.272 176.600 -0.032 0.000 1.062 61 E CA 2.193 58.566 56.400 -0.045 0.000 0.894 61 E CB -0.845 28.820 29.700 -0.059 0.000 0.785 61 E HN 0.793 nan 8.360 nan 0.000 0.472 62 N N 0.899 119.580 118.700 -0.032 0.000 2.520 62 N HA -0.111 4.621 4.740 -0.014 0.000 0.185 62 N C 0.994 176.490 175.510 -0.024 0.000 1.068 62 N CA 0.529 53.564 53.050 -0.025 0.000 0.911 62 N CB -0.032 38.440 38.487 -0.025 0.000 0.961 62 N HN 0.162 nan 8.380 nan 0.000 0.446 63 D N 0.569 120.952 120.400 -0.029 0.000 2.224 63 D HA 0.021 4.652 4.640 -0.014 0.000 0.205 63 D C 0.726 177.005 176.300 -0.036 0.000 0.965 63 D CA 0.825 54.804 54.000 -0.036 0.000 0.852 63 D CB 0.227 41.002 40.800 -0.041 0.000 0.947 63 D HN 0.258 nan 8.370 nan 0.000 0.494 64 L N -0.682 120.530 121.223 -0.017 0.000 2.299 64 L HA 0.597 4.929 4.340 -0.014 0.000 0.268 64 L C -0.317 176.575 176.870 0.037 0.000 1.012 64 L CA -1.001 53.841 54.840 0.004 0.000 0.816 64 L CB 1.503 43.569 42.059 0.012 0.000 1.355 64 L HN -0.269 nan 8.230 nan 0.000 0.457 65 L N 0.846 122.119 121.223 0.084 0.000 2.505 65 L HA 0.513 4.845 4.340 -0.014 0.000 0.259 65 L C -1.054 175.891 176.870 0.124 0.000 0.952 65 L CA -0.935 53.970 54.840 0.108 0.000 0.840 65 L CB 2.599 44.755 42.059 0.161 0.000 1.358 65 L HN 0.387 nan 8.230 nan 0.000 0.409 66 V N -0.188 119.779 119.914 0.088 0.000 2.398 66 V HA 0.616 4.727 4.120 -0.014 0.000 0.286 66 V C -0.357 175.774 176.094 0.062 0.000 1.026 66 V CA -0.629 61.724 62.300 0.089 0.000 0.868 66 V CB 1.402 33.278 31.823 0.089 0.000 0.982 66 V HN 0.741 nan 8.190 nan 0.000 0.443 67 R N 4.982 125.502 120.500 0.034 0.000 2.246 67 R HA 0.688 5.019 4.340 -0.014 0.000 0.332 67 R C -0.678 175.636 176.300 0.024 0.000 0.974 67 R CA -0.420 55.665 56.100 -0.025 0.000 0.837 67 R CB 1.984 32.178 30.300 -0.176 0.000 1.145 67 R HN 0.945 nan 8.270 nan 0.000 0.467 68 I N 0.146 120.748 120.570 0.053 0.000 2.603 68 I HA 0.540 4.702 4.170 -0.014 0.000 0.300 68 I C 0.561 176.730 176.117 0.087 0.000 1.017 68 I CA 0.082 61.442 61.300 0.100 0.000 1.098 68 I CB 1.858 39.934 38.000 0.126 0.000 1.279 68 I HN 0.814 nan 8.210 nan 0.000 0.437 69 G N 4.680 113.552 108.800 0.119 0.000 2.130 69 G HA2 -0.202 3.749 3.960 -0.014 0.000 0.216 69 G HA3 -0.202 3.749 3.960 -0.014 0.000 0.216 69 G C -0.121 174.830 174.900 0.085 0.000 0.999 69 G CA -0.214 44.957 45.100 0.118 0.000 0.686 69 G HN 0.623 nan 8.290 nan 0.000 0.515 70 K N -1.322 119.166 120.400 0.148 0.000 2.090 70 K HA 0.658 4.969 4.320 -0.014 0.000 0.249 70 K C 0.676 177.498 176.600 0.371 0.000 0.995 70 K CA -0.404 55.988 56.287 0.174 0.000 0.914 70 K CB 1.347 33.886 32.500 0.066 0.000 1.057 70 K HN 0.290 nan 8.250 nan 0.000 0.462 71 H N -0.647 118.544 119.070 0.201 0.000 2.006 71 H HA 0.106 4.653 4.556 -0.015 0.000 0.189 71 H C 0.031 175.548 175.328 0.315 0.000 0.887 71 H CA 0.202 56.381 56.048 0.218 0.000 0.958 71 H CB 0.373 30.170 29.762 0.059 0.000 1.163 71 H HN 0.463 nan 8.280 nan 0.000 0.364 72 S N 0.783 116.561 115.700 0.130 0.000 2.549 72 S HA 0.106 4.568 4.470 -0.014 0.000 0.279 72 S C 1.454 176.042 174.600 -0.020 0.000 1.321 72 S CA -0.194 58.026 58.200 0.032 0.000 1.054 72 S CB 0.964 64.167 63.200 0.005 0.000 0.899 72 S HN 0.546 nan 8.310 nan 0.000 0.497 73 R N 2.085 122.575 120.500 -0.017 0.000 2.062 73 R HA -0.072 4.259 4.340 -0.014 0.000 0.231 73 R C 2.004 178.142 176.300 -0.270 0.000 1.136 73 R CA 2.190 58.128 56.100 -0.270 0.000 0.948 73 R CB -0.752 29.549 30.300 0.003 0.000 0.845 73 R HN 0.849 nan 8.270 nan 0.000 0.430 74 T N -1.435 113.048 114.554 -0.119 0.000 3.037 74 T HA 0.240 4.582 4.350 -0.014 0.000 0.252 74 T C 0.510 175.164 174.700 -0.076 0.000 1.073 74 T CA -0.496 61.554 62.100 -0.084 0.000 1.091 74 T CB 0.140 68.996 68.868 -0.020 0.000 0.935 74 T HN -0.028 nan 8.240 nan 0.000 0.488 75 R N 1.141 121.598 120.500 -0.071 0.000 2.490 75 R HA 0.436 4.767 4.340 -0.014 0.000 0.278 75 R C -0.159 176.108 176.300 -0.055 0.000 1.069 75 R CA -0.880 55.194 56.100 -0.042 0.000 1.080 75 R CB 0.134 30.414 30.300 -0.034 0.000 1.030 75 R HN 0.376 nan 8.270 nan 0.000 0.491 76 Y N 1.405 121.635 120.300 -0.117 0.000 2.561 76 Y HA 0.407 4.948 4.550 -0.015 0.000 0.422 76 Y C 0.008 175.847 175.900 -0.101 0.000 1.402 76 Y CA -0.520 57.501 58.100 -0.132 0.000 1.876 76 Y CB 0.736 39.129 38.460 -0.113 0.000 1.768 76 Y HN 0.545 nan 8.280 nan 0.000 0.631 77 R N 0.672 120.789 120.500 -0.638 0.000 2.579 77 R HA 0.223 4.554 4.340 -0.014 0.000 0.260 77 R C -0.487 175.668 176.300 -0.243 0.000 1.103 77 R CA 0.223 56.082 56.100 -0.402 0.000 0.942 77 R CB 0.632 30.871 30.300 -0.103 0.000 1.251 77 R HN 0.966 nan 8.270 nan 0.000 0.450 78 N N 1.184 119.793 118.700 -0.151 0.000 2.946 78 N HA -0.305 4.427 4.740 -0.014 0.000 0.223 78 N C 0.790 176.232 175.510 -0.113 0.000 0.850 78 N CA 1.552 54.547 53.050 -0.090 0.000 1.057 78 N CB -0.689 37.758 38.487 -0.066 0.000 1.020 78 N HN 0.635 nan 8.380 nan 0.000 0.616 79 I N 0.938 121.382 120.570 -0.212 0.000 3.366 79 I HA 0.058 4.219 4.170 -0.014 0.000 0.267 79 I C 0.744 176.768 176.117 -0.154 0.000 1.149 79 I CA 0.082 61.237 61.300 -0.241 0.000 1.436 79 I CB 0.318 38.002 38.000 -0.527 0.000 1.379 79 I HN 0.157 nan 8.210 nan 0.000 0.460 80 E N 2.844 122.915 120.200 -0.215 0.000 2.374 80 E HA 0.217 4.558 4.350 -0.014 0.000 0.260 80 E C -1.021 175.544 176.600 -0.058 0.000 1.101 80 E CA -0.571 55.749 56.400 -0.132 0.000 0.907 80 E CB 0.756 30.337 29.700 -0.199 0.000 1.014 80 E HN 0.055 nan 8.360 nan 0.000 0.427 81 K N 2.521 122.927 120.400 0.010 0.000 2.426 81 K HA 0.368 4.679 4.320 -0.014 0.000 0.254 81 K C -1.045 175.587 176.600 0.054 0.000 0.936 81 K CA -0.927 55.389 56.287 0.049 0.000 0.801 81 K CB 1.580 34.121 32.500 0.069 0.000 1.139 81 K HN 0.451 nan 8.250 nan 0.000 0.424 82 I N 1.490 122.100 120.570 0.067 0.000 2.331 82 I HA 0.222 4.383 4.170 -0.014 0.000 0.292 82 I C 0.235 176.378 176.117 0.043 0.000 0.998 82 I CA 0.029 61.360 61.300 0.051 0.000 1.267 82 I CB 1.421 39.452 38.000 0.051 0.000 1.386 82 I HN 0.340 nan 8.210 nan 0.000 0.476 83 S N 6.539 122.264 115.700 0.041 0.000 2.503 83 S HA 0.667 5.129 4.470 -0.014 0.000 0.301 83 S C -0.233 174.382 174.600 0.025 0.000 1.087 83 S CA -0.809 57.409 58.200 0.030 0.000 1.042 83 S CB 1.451 64.669 63.200 0.029 0.000 1.043 83 S HN 0.428 nan 8.310 nan 0.000 0.489 84 M N 2.605 122.210 119.600 0.008 0.000 2.274 84 M HA 0.383 4.854 4.480 -0.014 0.000 0.344 84 M C -1.108 175.184 176.300 -0.014 0.000 1.161 84 M CA -0.731 54.570 55.300 0.002 0.000 1.126 84 M CB 0.363 32.959 32.600 -0.006 0.000 1.522 84 M HN 0.330 nan 8.290 nan 0.000 0.461 85 L N 1.501 122.715 121.223 -0.015 0.000 2.326 85 L HA 0.181 4.513 4.340 -0.014 0.000 0.278 85 L C 1.192 178.030 176.870 -0.053 0.000 1.092 85 L CA 0.471 55.292 54.840 -0.032 0.000 0.810 85 L CB 0.445 42.493 42.059 -0.018 0.000 1.153 85 L HN 0.767 nan 8.230 nan 0.000 0.439 86 E N 1.266 121.418 120.200 -0.079 0.000 2.201 86 E HA 0.094 4.435 4.350 -0.014 0.000 0.193 86 E C -0.042 176.500 176.600 -0.097 0.000 0.957 86 E CA 0.440 56.789 56.400 -0.084 0.000 0.858 86 E CB 0.623 30.262 29.700 -0.102 0.000 0.816 86 E HN 0.302 nan 8.360 nan 0.000 0.475 87 K N 0.956 121.292 120.400 -0.106 0.000 2.570 87 K HA 0.254 4.565 4.320 -0.014 0.000 0.256 87 K C -1.527 174.930 176.600 -0.238 0.000 0.939 87 K CA -0.580 55.580 56.287 -0.212 0.000 0.833 87 K CB 1.477 33.810 32.500 -0.278 0.000 1.318 87 K HN 0.027 nan 8.250 nan 0.000 0.433 88 I N 4.043 124.419 120.570 -0.323 0.000 2.365 88 I HA 0.277 4.439 4.170 -0.014 0.000 0.291 88 I C -0.434 175.447 176.117 -0.392 0.000 1.004 88 I CA -0.502 60.687 61.300 -0.185 0.000 1.311 88 I CB 0.363 38.310 38.000 -0.089 0.000 1.401 88 I HN 0.423 nan 8.210 nan 0.000 0.491 89 Y N 6.250 126.666 120.300 0.194 0.000 2.338 89 Y HA 0.505 5.046 4.550 -0.016 0.000 0.328 89 Y C 0.224 176.386 175.900 0.436 0.000 0.965 89 Y CA -0.486 57.788 58.100 0.290 0.000 1.208 89 Y CB 1.438 40.070 38.460 0.287 0.000 1.132 89 Y HN 0.328 nan 8.280 nan 0.000 0.469 90 I N 3.270 124.088 120.570 0.412 0.000 2.392 90 I HA 0.169 4.331 4.170 -0.014 0.000 0.295 90 I C 0.301 176.500 176.117 0.136 0.000 0.985 90 I CA -1.003 60.447 61.300 0.249 0.000 1.221 90 I CB 1.003 39.086 38.000 0.139 0.000 1.366 90 I HN 0.599 nan 8.210 nan 0.000 0.467 91 H N 8.656 127.469 119.070 -0.429 0.000 3.157 91 H HA 0.012 4.561 4.556 -0.013 0.000 0.299 91 H C -1.566 173.635 175.328 -0.212 0.000 0.961 91 H CA -0.999 54.560 56.048 -0.815 0.000 1.428 91 H CB 1.174 30.371 29.762 -0.942 0.000 1.459 91 H HN 0.377 nan 8.280 nan 0.000 0.566 92 P HA -0.164 nan 4.420 nan 0.000 0.217 92 P C 0.460 177.870 177.300 0.184 0.000 1.148 92 P CA 1.406 64.546 63.100 0.067 0.000 0.828 92 P CB 0.249 31.954 31.700 0.008 0.000 0.783 93 R N -1.602 119.133 120.500 0.391 0.000 2.552 93 R HA 0.124 4.455 4.340 -0.014 0.000 0.314 93 R C 0.231 176.578 176.300 0.079 0.000 1.041 93 R CA -0.731 55.481 56.100 0.187 0.000 1.076 93 R CB -0.460 29.923 30.300 0.138 0.000 1.290 93 R HN 0.140 nan 8.270 nan 0.000 0.563 94 Y N 2.181 122.491 120.300 0.016 0.000 2.745 94 Y HA -0.054 4.483 4.550 -0.021 0.000 0.335 94 Y C 0.133 176.005 175.900 -0.046 0.000 1.212 94 Y CA -0.610 57.470 58.100 -0.033 0.000 1.535 94 Y CB 0.035 38.538 38.460 0.072 0.000 1.220 94 Y HN -0.068 nan 8.280 nan 0.000 0.531 95 N N 8.640 127.158 118.700 -0.303 0.000 3.034 95 N HA -0.006 4.725 4.740 -0.014 0.000 0.265 95 N C -0.015 175.094 175.510 -0.668 0.000 1.166 95 N CA -0.398 52.342 53.050 -0.516 0.000 1.081 95 N CB -0.303 37.996 38.487 -0.314 0.000 1.378 95 N HN 0.830 nan 8.380 nan 0.000 0.520 96 W N 2.996 123.745 121.300 -0.918 0.000 2.888 96 W HA 0.095 4.751 4.660 -0.007 0.000 0.412 96 W C 0.940 177.255 176.519 -0.340 0.000 0.916 96 W CA -0.514 56.441 57.345 -0.651 0.000 2.070 96 W CB -0.954 28.149 29.460 -0.596 0.000 0.838 96 W HN 0.501 nan 8.180 nan 0.000 0.717 97 E N 3.263 123.244 120.200 -0.366 0.000 2.170 97 E HA -0.355 3.987 4.350 -0.014 0.000 0.229 97 E C 0.905 177.314 176.600 -0.319 0.000 1.074 97 E CA 3.096 59.322 56.400 -0.290 0.000 0.930 97 E CB -0.697 28.845 29.700 -0.262 0.000 0.806 97 E HN 0.690 nan 8.360 nan 0.000 0.478 98 N N -1.396 117.104 118.700 -0.332 0.000 2.307 98 N HA 0.124 4.856 4.740 -0.014 0.000 0.248 98 N C -0.149 175.113 175.510 -0.414 0.000 1.322 98 N CA 0.068 52.854 53.050 -0.441 0.000 0.861 98 N CB 0.821 39.108 38.487 -0.335 0.000 1.303 98 N HN 0.114 nan 8.380 nan 0.000 0.498 99 L N 0.807 121.874 121.223 -0.261 0.000 4.232 99 L HA -0.213 4.118 4.340 -0.014 0.000 0.415 99 L C -0.345 176.594 176.870 0.116 0.000 1.168 99 L CA 0.832 55.663 54.840 -0.016 0.000 0.966 99 L CB -2.060 39.967 42.059 -0.053 0.000 2.052 99 L HN 0.493 nan 8.230 nan 0.000 0.887 100 D N 1.309 121.712 120.400 0.005 0.000 2.488 100 D HA 0.167 4.798 4.640 -0.014 0.000 0.238 100 D C 0.897 177.221 176.300 0.041 0.000 1.138 100 D CA 0.550 54.565 54.000 0.025 0.000 0.873 100 D CB 0.341 41.109 40.800 -0.054 0.000 1.183 100 D HN 0.274 nan 8.370 nan 0.000 0.458 101 R N 1.727 122.222 120.500 -0.008 0.000 3.332 101 R HA -0.211 4.120 4.340 -0.014 0.000 0.263 101 R C -0.697 175.594 176.300 -0.015 0.000 1.053 101 R CA 0.493 56.504 56.100 -0.149 0.000 0.705 101 R CB -1.815 28.179 30.300 -0.510 0.000 1.166 101 R HN 0.450 nan 8.270 nan 0.000 0.427 102 D N 1.421 121.886 120.400 0.109 0.000 2.545 102 D HA 0.297 4.928 4.640 -0.014 0.000 0.227 102 D C -0.138 176.163 176.300 0.002 0.000 1.150 102 D CA 0.242 54.301 54.000 0.098 0.000 1.046 102 D CB 0.046 41.010 40.800 0.273 0.000 1.098 102 D HN 0.399 nan 8.370 nan 0.000 0.502 103 I N 0.847 121.354 120.570 -0.104 0.000 2.802 103 I HA 0.690 4.851 4.170 -0.014 0.000 0.298 103 I C -1.751 174.376 176.117 0.016 0.000 1.176 103 I CA -0.672 60.632 61.300 0.007 0.000 1.025 103 I CB 1.809 39.870 38.000 0.101 0.000 1.243 103 I HN 0.239 nan 8.210 nan 0.000 0.424 104 A N 7.004 129.948 122.820 0.205 0.000 2.566 104 A HA 0.733 5.045 4.320 -0.014 0.000 0.297 104 A C -2.057 175.780 177.584 0.422 0.000 1.059 104 A CA -0.494 51.750 52.037 0.345 0.000 0.691 104 A CB 1.488 20.577 19.000 0.150 0.000 1.282 104 A HN 0.620 nan 8.150 nan 0.000 0.401 105 L N 1.598 123.141 121.223 0.534 0.000 2.331 105 L HA 0.709 5.041 4.340 -0.014 0.000 0.275 105 L C -0.314 176.866 176.870 0.516 0.000 1.022 105 L CA -0.412 54.707 54.840 0.465 0.000 0.812 105 L CB 1.880 44.132 42.059 0.322 0.000 1.257 105 L HN 0.747 nan 8.230 nan 0.000 0.435 106 M N 3.192 123.075 119.600 0.472 0.000 2.151 106 M HA 0.350 4.821 4.480 -0.014 0.000 0.290 106 M C -0.828 175.541 176.300 0.114 0.000 0.965 106 M CA -0.501 54.976 55.300 0.295 0.000 0.930 106 M CB 2.237 34.938 32.600 0.169 0.000 1.560 106 M HN 0.362 nan 8.290 nan 0.000 0.438 107 K N 4.534 124.845 120.400 -0.147 0.000 2.227 107 K HA 0.574 4.885 4.320 -0.014 0.000 0.280 107 K C -1.114 175.263 176.600 -0.372 0.000 1.041 107 K CA -0.445 55.401 56.287 -0.736 0.000 0.905 107 K CB 0.828 32.730 32.500 -0.996 0.000 1.068 107 K HN 0.714 nan 8.250 nan 0.000 0.470 108 L N 4.875 125.889 121.223 -0.348 0.000 2.397 108 L HA 0.171 4.502 4.340 -0.014 0.000 0.271 108 L C 1.425 178.197 176.870 -0.163 0.000 1.148 108 L CA -0.445 54.289 54.840 -0.176 0.000 0.825 108 L CB 0.760 42.754 42.059 -0.107 0.000 1.117 108 L HN 0.738 nan 8.230 nan 0.000 0.456 109 K N 1.235 121.576 120.400 -0.098 0.000 2.103 109 K HA -0.090 4.222 4.320 -0.014 0.000 0.207 109 K C 0.017 176.576 176.600 -0.069 0.000 1.048 109 K CA 1.536 57.776 56.287 -0.077 0.000 0.930 109 K CB 0.069 32.541 32.500 -0.048 0.000 0.716 109 K HN 0.516 nan 8.250 nan 0.000 0.444 110 K N 0.119 120.483 120.400 -0.060 0.000 2.435 110 K HA 0.330 4.641 4.320 -0.014 0.000 0.251 110 K C -2.809 173.762 176.600 -0.049 0.000 0.954 110 K CA -2.268 53.990 56.287 -0.048 0.000 0.820 110 K CB 1.903 34.385 32.500 -0.029 0.000 1.292 110 K HN -0.265 nan 8.250 nan 0.000 0.436 111 P HA -0.009 nan 4.420 nan 0.000 0.269 111 P C -0.786 176.497 177.300 -0.028 0.000 1.209 111 P CA -0.475 62.595 63.100 -0.051 0.000 0.776 111 P CB 0.607 32.260 31.700 -0.078 0.000 0.876 112 V N 2.285 122.207 119.914 0.012 0.000 2.644 112 V HA 0.589 4.700 4.120 -0.014 0.000 0.295 112 V C -0.185 175.926 176.094 0.029 0.000 1.053 112 V CA -0.718 61.620 62.300 0.063 0.000 0.987 112 V CB 0.971 32.885 31.823 0.152 0.000 1.006 112 V HN 0.670 nan 8.190 nan 0.000 0.472 113 A N 6.719 129.570 122.820 0.052 0.000 2.302 113 A HA 0.605 4.917 4.320 -0.014 0.000 0.295 113 A C -0.293 177.421 177.584 0.216 0.000 1.235 113 A CA -0.392 51.661 52.037 0.026 0.000 0.876 113 A CB -0.223 18.794 19.000 0.028 0.000 1.133 113 A HN 0.655 nan 8.150 nan 0.000 0.533 114 F N 1.866 121.851 119.950 0.059 0.000 2.539 114 F HA 0.412 4.930 4.527 -0.015 0.000 0.340 114 F C 1.391 177.238 175.800 0.079 0.000 1.185 114 F CA 0.288 58.339 58.000 0.085 0.000 1.333 114 F CB 0.515 39.577 39.000 0.104 0.000 1.152 114 F HN 0.799 nan 8.300 nan 0.000 0.602 115 S N -0.294 115.574 115.700 0.281 0.000 2.815 115 S HA 0.310 4.771 4.470 -0.014 0.000 0.296 115 S C 0.136 174.701 174.600 -0.057 0.000 1.224 115 S CA -0.660 57.608 58.200 0.114 0.000 0.938 115 S CB 1.086 64.372 63.200 0.143 0.000 1.285 115 S HN 0.314 nan 8.310 nan 0.000 0.549 116 D N 0.089 120.307 120.400 -0.304 0.000 2.219 116 D HA 0.087 4.718 4.640 -0.014 0.000 0.205 116 D C 0.907 176.763 176.300 -0.740 0.000 0.970 116 D CA 1.491 55.115 54.000 -0.628 0.000 0.851 116 D CB -0.272 39.953 40.800 -0.958 0.000 0.943 116 D HN 0.609 nan 8.370 nan 0.000 0.488 117 Y N -0.741 119.537 120.300 -0.037 0.000 2.444 117 Y HA 0.360 4.901 4.550 -0.015 0.000 0.249 117 Y C 0.787 176.662 175.900 -0.042 0.000 1.134 117 Y CA -0.221 57.845 58.100 -0.056 0.000 1.261 117 Y CB 0.896 39.332 38.460 -0.040 0.000 1.143 117 Y HN -0.213 nan 8.280 nan 0.000 0.523 118 I N 0.825 121.452 120.570 0.094 0.000 2.420 118 I HA 0.332 4.493 4.170 -0.014 0.000 0.282 118 I C -1.220 174.912 176.117 0.026 0.000 1.019 118 I CA -0.419 60.940 61.300 0.099 0.000 1.130 118 I CB 1.216 39.331 38.000 0.193 0.000 1.262 118 I HN 0.097 nan 8.210 nan 0.000 0.454 119 H N 7.190 126.124 119.070 -0.226 0.000 3.085 119 H HA 0.425 4.972 4.556 -0.014 0.000 0.356 119 H C -2.905 172.310 175.328 -0.188 0.000 1.178 119 H CA -1.052 54.743 56.048 -0.422 0.000 1.214 119 H CB 3.183 32.804 29.762 -0.235 0.000 1.881 119 H HN 0.204 nan 8.280 nan 0.000 0.538 120 P HA 0.114 nan 4.420 nan 0.000 0.278 120 P C -0.555 176.822 177.300 0.127 0.000 1.238 120 P CA -0.319 62.713 63.100 -0.113 0.000 0.794 120 P CB 1.955 33.523 31.700 -0.220 0.000 0.955 121 V N 3.249 123.188 119.914 0.043 0.000 2.904 121 V HA 0.198 4.309 4.120 -0.014 0.000 0.305 121 V C 0.061 175.989 176.094 -0.277 0.000 1.067 121 V CA -0.287 61.750 62.300 -0.437 0.000 1.044 121 V CB 1.008 32.248 31.823 -0.972 0.000 1.050 121 V HN 0.701 nan 8.190 nan 0.000 0.475 122 c N 5.157 123.533 118.600 -0.375 0.000 2.443 122 c HA 0.486 5.047 4.570 -0.014 0.000 0.369 122 c C 0.172 174.230 174.090 -0.053 0.000 1.241 122 c CA -0.861 55.308 56.329 -0.267 0.000 2.413 122 c CB 0.205 42.329 42.510 -0.644 0.000 2.451 122 c HN 0.728 nan 8.230 nan 0.000 0.595 123 L N 4.265 125.557 121.223 0.115 0.000 2.309 123 L HA 0.398 4.730 4.340 -0.014 0.000 0.282 123 L C -1.827 175.264 176.870 0.369 0.000 1.036 123 L CA -1.308 53.666 54.840 0.224 0.000 0.806 123 L CB 1.523 43.675 42.059 0.155 0.000 1.220 123 L HN 0.483 nan 8.230 nan 0.000 0.429 124 P HA 0.089 nan 4.420 nan 0.000 0.271 124 P C -1.444 175.952 177.300 0.160 0.000 1.216 124 P CA -0.357 62.830 63.100 0.146 0.000 0.776 124 P CB 0.951 32.697 31.700 0.076 0.000 0.881 125 D N 0.537 120.908 120.400 -0.048 0.000 2.387 125 D HA 0.252 4.884 4.640 -0.014 0.000 0.255 125 D C 1.498 177.524 176.300 -0.456 0.000 1.081 125 D CA -0.964 53.008 54.000 -0.046 0.000 0.994 125 D CB 1.002 41.782 40.800 -0.035 0.000 1.127 125 D HN 0.209 nan 8.370 nan 0.000 0.513 126 R N -0.268 119.909 120.500 -0.537 0.000 2.113 126 R HA -0.257 4.074 4.340 -0.014 0.000 0.244 126 R C 1.358 177.316 176.300 -0.570 0.000 1.142 126 R CA 1.875 57.427 56.100 -0.912 0.000 0.953 126 R CB -0.147 29.961 30.300 -0.320 0.000 0.860 126 R HN 0.545 nan 8.270 nan 0.000 0.438 127 E N -0.013 119.988 120.200 -0.332 0.000 2.051 127 E HA -0.062 4.279 4.350 -0.014 0.000 0.192 127 E C 0.392 176.820 176.600 -0.286 0.000 0.991 127 E CA 1.308 57.558 56.400 -0.251 0.000 0.799 127 E CB -0.298 29.301 29.700 -0.167 0.000 0.748 127 E HN 0.224 nan 8.360 nan 0.000 0.449 128 T N 1.836 116.186 114.554 -0.340 0.000 2.792 128 T HA 0.129 4.470 4.350 -0.014 0.000 0.286 128 T C 0.908 175.394 174.700 -0.357 0.000 0.970 128 T CA 0.550 62.413 62.100 -0.394 0.000 1.187 128 T CB 0.024 68.516 68.868 -0.626 0.000 0.915 128 T HN 0.229 nan 8.240 nan 0.000 0.529 129 L N 1.218 122.333 121.223 -0.180 0.000 2.299 129 L HA -0.144 4.187 4.340 -0.014 0.000 0.474 129 L C 0.730 177.447 176.870 -0.254 0.000 0.727 129 L CA 0.437 55.217 54.840 -0.101 0.000 2.891 129 L CB -1.104 40.930 42.059 -0.042 0.000 0.888 129 L HN 0.513 nan 8.230 nan 0.000 0.680 130 L N 2.710 123.734 121.223 -0.332 0.000 2.437 130 L HA 0.166 4.498 4.340 -0.014 0.000 0.243 130 L C 0.420 177.030 176.870 -0.432 0.000 1.346 130 L CA 0.565 55.154 54.840 -0.418 0.000 1.233 130 L CB -0.044 41.756 42.059 -0.433 0.000 1.436 130 L HN 0.217 nan 8.230 nan 0.000 0.416 131 Q N 0.975 120.453 119.800 -0.536 0.000 2.377 131 Q HA 0.617 4.948 4.340 -0.014 0.000 0.271 131 Q C -0.148 175.658 176.000 -0.323 0.000 1.077 131 Q CA -0.923 54.565 55.803 -0.525 0.000 0.820 131 Q CB 2.483 30.685 28.738 -0.894 0.000 1.347 131 Q HN 0.451 nan 8.270 nan 0.000 0.444 132 A N 0.841 123.535 122.820 -0.210 0.000 2.565 132 A HA 0.396 4.707 4.320 -0.014 0.000 0.237 132 A C 1.226 178.799 177.584 -0.017 0.000 1.053 132 A CA 1.180 53.150 52.037 -0.112 0.000 0.755 132 A CB -0.698 18.245 19.000 -0.096 0.000 0.980 132 A HN 1.054 nan 8.150 nan 0.000 0.506 133 G N 0.876 109.692 108.800 0.026 0.000 2.420 133 G HA2 -0.247 3.704 3.960 -0.014 0.000 0.221 133 G HA3 -0.247 3.704 3.960 -0.014 0.000 0.221 133 G C 0.189 175.191 174.900 0.171 0.000 1.117 133 G CA 0.301 45.459 45.100 0.098 0.000 0.657 133 G HN 0.867 nan 8.290 nan 0.000 0.512 134 Y N 3.044 123.303 120.300 -0.069 0.000 2.721 134 Y HA 0.426 4.970 4.550 -0.011 0.000 0.329 134 Y C 1.363 177.235 175.900 -0.048 0.000 1.211 134 Y CA 0.133 58.193 58.100 -0.066 0.000 1.512 134 Y CB 0.416 38.822 38.460 -0.090 0.000 1.249 134 Y HN 0.243 nan 8.280 nan 0.000 0.549 135 K N 2.084 122.508 120.400 0.041 0.000 2.098 135 K HA 0.644 4.956 4.320 -0.014 0.000 0.261 135 K C 0.428 177.013 176.600 -0.025 0.000 0.987 135 K CA -0.477 55.815 56.287 0.009 0.000 0.916 135 K CB 1.208 33.691 32.500 -0.028 0.000 1.039 135 K HN 0.831 nan 8.250 nan 0.000 0.455 136 G N 0.767 109.487 108.800 -0.133 0.000 2.816 136 G HA2 0.525 4.476 3.960 -0.014 0.000 0.288 136 G HA3 0.525 4.476 3.960 -0.014 0.000 0.288 136 G C -1.435 173.089 174.900 -0.627 0.000 1.334 136 G CA -0.671 44.066 45.100 -0.605 0.000 0.978 136 G HN 0.504 nan 8.290 nan 0.000 0.493 137 R N -0.315 119.766 120.500 -0.697 0.000 2.480 137 R HA 0.613 4.944 4.340 -0.014 0.000 0.306 137 R C -1.543 174.543 176.300 -0.358 0.000 0.958 137 R CA -0.417 55.465 56.100 -0.363 0.000 0.861 137 R CB 1.991 32.213 30.300 -0.129 0.000 1.171 137 R HN 0.317 nan 8.270 nan 0.000 0.445 138 V N 3.499 123.307 119.914 -0.176 0.000 2.495 138 V HA 0.512 4.623 4.120 -0.014 0.000 0.298 138 V C -0.141 175.934 176.094 -0.032 0.000 1.031 138 V CA -0.614 61.670 62.300 -0.026 0.000 0.871 138 V CB 1.851 33.756 31.823 0.136 0.000 0.988 138 V HN 0.995 nan 8.190 nan 0.000 0.432 139 T N 0.662 115.195 114.554 -0.034 0.000 2.907 139 T HA 0.974 5.316 4.350 -0.014 0.000 0.292 139 T C -0.156 174.446 174.700 -0.162 0.000 1.043 139 T CA -0.337 61.683 62.100 -0.133 0.000 1.003 139 T CB 2.195 70.943 68.868 -0.200 0.000 1.084 139 T HN 1.433 nan 8.240 nan 0.000 0.483 140 G N -0.398 108.213 108.800 -0.315 0.000 2.316 140 G HA2 0.378 4.329 3.960 -0.014 0.000 0.296 140 G HA3 0.378 4.329 3.960 -0.014 0.000 0.296 140 G C -1.204 173.498 174.900 -0.330 0.000 1.399 140 G CA -0.869 44.054 45.100 -0.297 0.000 0.833 140 G HN 0.682 nan 8.290 nan 0.000 0.565 141 W N 1.118 122.430 121.300 0.020 0.000 3.102 141 W HA 0.372 5.023 4.660 -0.015 0.000 0.401 141 W C 1.174 177.699 176.519 0.010 0.000 1.070 141 W CA -0.149 57.198 57.345 0.004 0.000 1.921 141 W CB 0.726 30.190 29.460 0.006 0.000 1.118 141 W HN 0.825 nan 8.180 nan 0.000 0.647 142 G N 1.641 110.552 108.800 0.184 0.000 2.712 142 G HA2 -0.038 3.913 3.960 -0.014 0.000 0.258 142 G HA3 -0.038 3.913 3.960 -0.014 0.000 0.258 142 G C 0.382 175.325 174.900 0.072 0.000 1.241 142 G CA -0.397 44.772 45.100 0.115 0.000 0.923 142 G HN -0.059 nan 8.290 nan 0.000 0.548 143 N N -0.845 117.874 118.700 0.030 0.000 2.381 143 N HA 0.036 4.767 4.740 -0.014 0.000 0.241 143 N C 1.363 176.883 175.510 0.017 0.000 1.279 143 N CA -0.224 52.832 53.050 0.010 0.000 0.896 143 N CB 1.012 39.476 38.487 -0.039 0.000 1.118 143 N HN 0.327 nan 8.380 nan 0.000 0.438 144 L N -0.184 121.050 121.223 0.019 0.000 2.446 144 L HA 0.155 4.486 4.340 -0.014 0.000 0.219 144 L C 0.338 177.220 176.870 0.021 0.000 1.116 144 L CA 0.836 55.689 54.840 0.022 0.000 0.844 144 L CB -0.052 42.022 42.059 0.025 0.000 0.970 144 L HN 0.325 nan 8.230 nan 0.000 0.457 145 K N -0.589 119.821 120.400 0.015 0.000 2.523 145 K HA 0.140 4.452 4.320 -0.014 0.000 0.257 145 K C 0.206 176.809 176.600 0.005 0.000 0.932 145 K CA -0.474 55.825 56.287 0.020 0.000 0.812 145 K CB 2.667 35.187 32.500 0.034 0.000 1.326 145 K HN -0.213 nan 8.250 nan 0.000 0.433 146 E N 0.949 121.157 120.200 0.014 0.000 2.077 146 E HA -0.103 4.238 4.350 -0.014 0.000 0.193 146 E C -0.041 176.570 176.600 0.019 0.000 0.989 146 E CA 1.262 57.663 56.400 0.003 0.000 0.800 146 E CB 0.177 29.896 29.700 0.031 0.000 0.746 146 E HN 0.657 nan 8.360 nan 0.000 0.452 147 T N -0.568 114.038 114.554 0.085 0.000 2.750 147 T HA -0.012 4.329 4.350 -0.014 0.000 0.286 147 T C -0.372 174.462 174.700 0.223 0.000 0.911 147 T CA -0.478 61.734 62.100 0.187 0.000 1.130 147 T CB -0.444 68.513 68.868 0.147 0.000 0.873 147 T HN 0.149 nan 8.240 nan 0.000 0.536 148 W N 3.059 124.376 121.300 0.027 0.000 1.764 148 W HA -0.109 4.543 4.660 -0.014 0.000 0.526 148 W C 0.864 177.399 176.519 0.026 0.000 0.572 148 W CA -0.092 57.270 57.345 0.027 0.000 2.554 148 W CB -1.698 27.776 29.460 0.023 0.000 0.658 148 W HN 0.676 nan 8.180 nan 0.000 0.270 149 K N 0.286 120.709 120.400 0.038 0.000 3.395 149 K HA -0.141 4.170 4.320 -0.014 0.000 0.316 149 K C 1.088 177.713 176.600 0.041 0.000 0.881 149 K CA 0.752 57.061 56.287 0.036 0.000 0.964 149 K CB -0.829 31.691 32.500 0.032 0.000 1.488 149 K HN 0.641 nan 8.250 nan 0.000 0.414 150 G N 2.778 111.602 108.800 0.041 0.000 2.920 150 G HA2 -0.033 3.918 3.960 -0.014 0.000 0.215 150 G HA3 -0.033 3.918 3.960 -0.014 0.000 0.215 150 G C -0.629 174.292 174.900 0.035 0.000 1.523 150 G CA -0.342 44.782 45.100 0.040 0.000 0.667 150 G HN 0.456 nan 8.290 nan 0.000 1.029 151 Q N 1.964 121.789 119.800 0.042 0.000 2.293 151 Q HA 0.437 4.768 4.340 -0.014 0.000 0.261 151 Q C -2.654 173.379 176.000 0.055 0.000 0.960 151 Q CA -1.959 53.874 55.803 0.051 0.000 0.882 151 Q CB 2.661 31.430 28.738 0.052 0.000 1.275 151 Q HN 0.241 nan 8.270 nan 0.000 0.445 152 P HA 0.011 nan 4.420 nan 0.000 0.277 152 P C 0.163 177.506 177.300 0.073 0.000 1.240 152 P CA -0.162 62.975 63.100 0.061 0.000 0.798 152 P CB 1.770 33.503 31.700 0.055 0.000 0.979 153 S N 1.550 117.277 115.700 0.044 0.000 2.387 153 S HA 0.019 4.480 4.470 -0.014 0.000 0.226 153 S C 0.915 175.536 174.600 0.034 0.000 1.026 153 S CA 0.975 59.196 58.200 0.036 0.000 0.972 153 S CB -0.503 62.709 63.200 0.021 0.000 0.814 153 S HN 0.457 nan 8.310 nan 0.000 0.477 154 V N -0.843 119.067 119.914 -0.007 0.000 3.126 154 V HA 0.680 4.791 4.120 -0.014 0.000 0.314 154 V C -0.211 175.803 176.094 -0.134 0.000 1.138 154 V CA -1.530 60.694 62.300 -0.128 0.000 1.034 154 V CB 1.050 32.624 31.823 -0.415 0.000 1.075 154 V HN 0.246 nan 8.190 nan 0.000 0.442 155 L N 2.577 123.620 121.223 -0.301 0.000 2.615 155 L HA 0.203 4.534 4.340 -0.014 0.000 0.284 155 L C 0.174 176.813 176.870 -0.384 0.000 1.237 155 L CA 1.257 55.720 54.840 -0.628 0.000 0.905 155 L CB -0.210 41.475 42.059 -0.623 0.000 1.149 155 L HN 0.841 nan 8.230 nan 0.000 0.499 156 Q N 4.030 123.609 119.800 -0.368 0.000 2.266 156 Q HA 0.583 4.914 4.340 -0.014 0.000 0.261 156 Q C -1.012 174.877 176.000 -0.186 0.000 0.985 156 Q CA -0.511 55.173 55.803 -0.198 0.000 0.873 156 Q CB 2.269 30.938 28.738 -0.116 0.000 1.306 156 Q HN 0.575 nan 8.270 nan 0.000 0.447 157 V N 1.627 121.469 119.914 -0.120 0.000 2.789 157 V HA 0.780 4.891 4.120 -0.014 0.000 0.311 157 V C -1.503 174.559 176.094 -0.054 0.000 1.073 157 V CA -0.684 61.553 62.300 -0.105 0.000 0.921 157 V CB 2.239 33.987 31.823 -0.124 0.000 1.009 157 V HN 0.531 nan 8.190 nan 0.000 0.426 158 V N 6.331 126.221 119.914 -0.040 0.000 2.777 158 V HA 0.628 4.739 4.120 -0.014 0.000 0.306 158 V C -1.199 174.886 176.094 -0.014 0.000 1.112 158 V CA -0.697 61.603 62.300 0.001 0.000 0.917 158 V CB 2.542 34.390 31.823 0.041 0.000 1.018 158 V HN 0.996 nan 8.190 nan 0.000 0.426 159 N N 6.389 125.096 118.700 0.012 0.000 2.455 159 N HA 0.676 5.407 4.740 -0.014 0.000 0.280 159 N C -1.012 174.496 175.510 -0.003 0.000 1.055 159 N CA -0.093 52.948 53.050 -0.016 0.000 0.961 159 N CB 1.742 40.239 38.487 0.016 0.000 1.121 159 N HN 0.608 nan 8.380 nan 0.000 0.476 160 L N 2.604 123.776 121.223 -0.084 0.000 2.388 160 L HA 0.570 4.902 4.340 -0.014 0.000 0.264 160 L C -2.404 174.381 176.870 -0.142 0.000 0.998 160 L CA -1.936 52.806 54.840 -0.164 0.000 0.817 160 L CB 3.160 45.195 42.059 -0.039 0.000 1.338 160 L HN 0.273 nan 8.230 nan 0.000 0.414 161 P HA 0.280 nan 4.420 nan 0.000 0.290 161 P C -0.478 176.786 177.300 -0.060 0.000 1.276 161 P CA -0.319 62.694 63.100 -0.144 0.000 0.808 161 P CB 1.244 32.822 31.700 -0.203 0.000 0.966 162 I N 2.532 123.098 120.570 -0.007 0.000 2.752 162 I HA 0.041 4.203 4.170 -0.014 0.000 0.287 162 I C 0.682 176.729 176.117 -0.117 0.000 1.188 162 I CA 0.149 61.403 61.300 -0.077 0.000 1.427 162 I CB 0.501 38.398 38.000 -0.173 0.000 1.365 162 I HN 0.076 nan 8.210 nan 0.000 0.585 163 V N 5.323 125.136 119.914 -0.168 0.000 2.667 163 V HA 0.178 4.290 4.120 -0.014 0.000 0.308 163 V C -0.272 175.697 176.094 -0.208 0.000 1.048 163 V CA -0.904 61.256 62.300 -0.233 0.000 0.928 163 V CB 1.881 33.429 31.823 -0.459 0.000 1.004 163 V HN 0.646 nan 8.190 nan 0.000 0.444 164 E N 2.304 122.400 120.200 -0.173 0.000 2.585 164 E HA -0.011 4.331 4.350 -0.014 0.000 0.252 164 E C 1.118 177.647 176.600 -0.119 0.000 0.981 164 E CA 0.276 56.601 56.400 -0.125 0.000 0.943 164 E CB 0.094 29.739 29.700 -0.091 0.000 0.923 164 E HN 0.508 nan 8.360 nan 0.000 0.486 165 R N 4.909 125.364 120.500 -0.075 0.000 2.134 165 R HA -0.206 4.125 4.340 -0.014 0.000 0.248 165 R C -0.834 175.459 176.300 -0.012 0.000 1.143 165 R CA 1.934 58.016 56.100 -0.030 0.000 0.957 165 R CB -0.832 29.470 30.300 0.004 0.000 0.867 165 R HN 0.470 nan 8.270 nan 0.000 0.441 166 P HA -0.132 nan 4.420 nan 0.000 0.215 166 P C 1.245 178.545 177.300 0.000 0.000 1.153 166 P CA 1.206 64.308 63.100 0.003 0.000 0.853 166 P CB 0.059 31.758 31.700 -0.002 0.000 0.788 167 V N -0.690 119.196 119.914 -0.047 0.000 2.343 167 V HA -0.282 3.829 4.120 -0.014 0.000 0.247 167 V C 2.516 178.559 176.094 -0.085 0.000 1.051 167 V CA 1.930 64.186 62.300 -0.074 0.000 1.036 167 V CB -1.544 30.183 31.823 -0.161 0.000 0.654 167 V HN 0.212 nan 8.190 nan 0.000 0.451 168 c N 0.148 118.667 118.600 -0.134 0.000 2.413 168 c HA -0.194 4.368 4.570 -0.014 0.000 0.277 168 c C 2.764 176.995 174.090 0.235 0.000 1.228 168 c CA 1.177 57.485 56.329 -0.035 0.000 1.731 168 c CB -1.072 41.382 42.510 -0.092 0.000 2.042 168 c HN 0.551 nan 8.230 nan 0.000 0.468 169 K N 0.635 121.139 120.400 0.173 0.000 2.057 169 K HA -0.148 4.164 4.320 -0.014 0.000 0.207 169 K C 1.329 178.017 176.600 0.146 0.000 1.049 169 K CA 1.552 57.943 56.287 0.173 0.000 0.931 169 K CB -0.376 32.192 32.500 0.113 0.000 0.714 169 K HN 0.476 nan 8.250 nan 0.000 0.440 170 D N 0.437 120.907 120.400 0.117 0.000 2.348 170 D HA -0.075 4.557 4.640 -0.014 0.000 0.216 170 D C 1.659 178.047 176.300 0.147 0.000 0.970 170 D CA 0.893 54.959 54.000 0.109 0.000 0.889 170 D CB 0.045 40.895 40.800 0.084 0.000 0.912 170 D HN 0.205 nan 8.370 nan 0.000 0.524 171 S N -1.521 114.307 115.700 0.213 0.000 2.593 171 S HA 0.075 4.536 4.470 -0.014 0.000 0.217 171 S C 0.864 175.604 174.600 0.233 0.000 0.966 171 S CA -0.098 58.263 58.200 0.269 0.000 0.914 171 S CB 0.457 63.931 63.200 0.456 0.000 0.776 171 S HN 0.097 nan 8.310 nan 0.000 0.523 172 T N -0.157 114.516 114.554 0.197 0.000 2.792 172 T HA 0.484 4.825 4.350 -0.014 0.000 0.303 172 T C -0.222 174.532 174.700 0.091 0.000 1.310 172 T CA -0.810 61.380 62.100 0.150 0.000 1.007 172 T CB 1.513 70.488 68.868 0.179 0.000 1.335 172 T HN 0.114 nan 8.240 nan 0.000 0.504 173 R N 0.860 121.389 120.500 0.048 0.000 2.290 173 R HA 0.385 4.717 4.340 -0.014 0.000 0.197 173 R C 0.557 176.844 176.300 -0.022 0.000 0.913 173 R CA -0.006 56.102 56.100 0.014 0.000 1.040 173 R CB 0.047 30.347 30.300 0.001 0.000 0.992 173 R HN 0.517 nan 8.270 nan 0.000 0.500 174 I N 1.964 122.504 120.570 -0.049 0.000 2.692 174 I HA -0.032 4.129 4.170 -0.014 0.000 0.284 174 I C 0.819 176.891 176.117 -0.075 0.000 1.159 174 I CA -0.056 61.165 61.300 -0.133 0.000 1.423 174 I CB 0.468 38.282 38.000 -0.310 0.000 1.380 174 I HN -0.007 nan 8.210 nan 0.000 0.580 175 R N 6.547 126.991 120.500 -0.094 0.000 2.343 175 R HA 0.194 4.526 4.340 -0.014 0.000 0.326 175 R C -0.737 175.564 176.300 0.002 0.000 1.055 175 R CA -0.594 55.482 56.100 -0.039 0.000 0.961 175 R CB 0.211 30.477 30.300 -0.056 0.000 0.978 175 R HN 0.403 nan 8.270 nan 0.000 0.443 176 I N 4.908 125.525 120.570 0.079 0.000 2.416 176 I HA 0.062 4.224 4.170 -0.014 0.000 0.288 176 I C 1.119 177.318 176.117 0.137 0.000 1.051 176 I CA 0.098 61.500 61.300 0.170 0.000 1.375 176 I CB 0.805 38.965 38.000 0.267 0.000 1.407 176 I HN 0.695 nan 8.210 nan 0.000 0.516 177 T N 1.073 115.717 114.554 0.150 0.000 2.937 177 T HA 0.351 4.693 4.350 -0.014 0.000 0.283 177 T C 0.665 175.442 174.700 0.128 0.000 1.012 177 T CA -0.662 61.500 62.100 0.103 0.000 0.997 177 T CB 1.578 70.484 68.868 0.062 0.000 1.136 177 T HN 0.433 nan 8.240 nan 0.000 0.551 178 D N 0.337 120.789 120.400 0.087 0.000 2.348 178 D HA -0.004 4.628 4.640 -0.014 0.000 0.216 178 D C 1.035 177.401 176.300 0.110 0.000 0.970 178 D CA 0.506 54.563 54.000 0.094 0.000 0.889 178 D CB -0.145 40.678 40.800 0.038 0.000 0.912 178 D HN 0.454 nan 8.370 nan 0.000 0.524 179 N N 0.433 119.192 118.700 0.098 0.000 2.370 179 N HA 0.048 4.780 4.740 -0.014 0.000 0.198 179 N C 0.376 176.020 175.510 0.223 0.000 1.156 179 N CA 0.214 53.333 53.050 0.114 0.000 0.839 179 N CB 0.260 38.764 38.487 0.029 0.000 0.989 179 N HN 0.405 nan 8.380 nan 0.000 0.468 180 M N -0.940 118.814 119.600 0.256 0.000 2.531 180 M HA 0.594 5.065 4.480 -0.014 0.000 0.286 180 M C -1.361 175.080 176.300 0.235 0.000 1.232 180 M CA -1.169 54.260 55.300 0.216 0.000 0.877 180 M CB 2.388 35.148 32.600 0.267 0.000 1.726 180 M HN -0.139 nan 8.290 nan 0.000 0.463 181 F N 0.215 120.175 119.950 0.017 0.000 2.629 181 F HA 0.926 5.439 4.527 -0.024 0.000 0.316 181 F C -1.050 174.548 175.800 -0.336 0.000 1.081 181 F CA -1.251 56.657 58.000 -0.153 0.000 0.954 181 F CB 1.048 39.900 39.000 -0.247 0.000 1.337 181 F HN 1.050 nan 8.300 nan 0.000 0.474 182 c N 1.702 120.123 118.600 -0.298 0.000 2.614 182 c HA 1.017 5.579 4.570 -0.014 0.000 0.320 182 c C -0.536 173.426 174.090 -0.213 0.000 1.200 182 c CA -0.096 55.862 56.329 -0.618 0.000 1.700 182 c CB 0.649 42.364 42.510 -1.325 0.000 2.275 182 c HN 1.491 nan 8.230 nan 0.000 0.492 183 A N 1.929 124.710 122.820 -0.066 0.000 2.486 183 A HA 0.736 5.048 4.320 -0.014 0.000 0.300 183 A C -1.376 176.303 177.584 0.158 0.000 1.048 183 A CA -0.500 51.558 52.037 0.034 0.000 0.696 183 A CB 0.667 19.684 19.000 0.028 0.000 1.278 183 A HN 0.921 nan 8.150 nan 0.000 0.405 184 Y N 1.140 121.553 120.300 0.189 0.000 2.336 184 Y HA 0.208 4.751 4.550 -0.012 0.000 0.331 184 Y C 1.471 177.486 175.900 0.191 0.000 1.211 184 Y CA 0.217 58.416 58.100 0.164 0.000 1.346 184 Y CB 1.213 39.724 38.460 0.084 0.000 1.271 184 Y HN 0.748 nan 8.280 nan 0.000 0.538 185 K N 1.484 122.120 120.400 0.394 0.000 2.459 185 K HA 0.016 4.328 4.320 -0.014 0.000 0.193 185 K C -0.125 176.574 176.600 0.165 0.000 1.030 185 K CA 0.144 56.609 56.287 0.296 0.000 1.026 185 K CB -0.003 32.658 32.500 0.269 0.000 0.809 185 K HN 0.574 nan 8.250 nan 0.000 0.504 186 K N 1.287 121.475 120.400 -0.354 0.000 4.127 186 K HA -0.271 4.040 4.320 -0.014 0.000 0.554 186 K C -0.141 176.254 176.600 -0.341 0.000 2.533 186 K CA 1.069 57.031 56.287 -0.543 0.000 1.971 186 K CB -0.166 31.620 32.500 -1.190 0.000 1.601 186 K HN 0.240 nan 8.250 nan 0.000 0.443 187 R N 0.017 120.454 120.500 -0.105 0.000 3.228 187 R HA 0.773 5.104 4.340 -0.014 0.000 0.229 187 R C -0.036 176.406 176.300 0.235 0.000 1.583 187 R CA -0.718 55.445 56.100 0.105 0.000 1.035 187 R CB 1.466 31.793 30.300 0.045 0.000 1.696 187 R HN 0.867 nan 8.270 nan 0.000 0.523 188 G N 0.676 109.577 108.800 0.168 0.000 2.627 188 G HA2 0.221 4.173 3.960 -0.014 0.000 0.680 188 G HA3 0.221 4.173 3.960 -0.014 0.000 0.680 188 G C -1.852 173.129 174.900 0.135 0.000 1.341 188 G CA -0.406 44.786 45.100 0.154 0.000 0.835 188 G HN 0.656 nan 8.290 nan 0.000 0.643 189 D N -0.453 120.011 120.400 0.108 0.000 2.807 189 D HA 0.752 5.383 4.640 -0.014 0.000 0.279 189 D C 0.342 176.701 176.300 0.098 0.000 1.247 189 D CA 0.724 54.790 54.000 0.110 0.000 0.749 189 D CB 1.109 41.954 40.800 0.075 0.000 1.264 189 D HN 1.403 nan 8.370 nan 0.000 0.421 190 A N -0.021 122.864 122.820 0.108 0.000 2.249 190 A HA 0.765 5.077 4.320 -0.014 0.000 0.281 190 A C 0.068 177.681 177.584 0.049 0.000 1.127 190 A CA -0.008 52.079 52.037 0.084 0.000 0.833 190 A CB 0.603 19.658 19.000 0.092 0.000 1.140 190 A HN 0.765 nan 8.150 nan 0.000 0.502 191 c N -1.720 116.906 118.600 0.043 0.000 3.293 191 c HA 0.481 5.043 4.570 -0.014 0.000 0.362 191 c C -0.266 173.837 174.090 0.020 0.000 1.539 191 c CA -0.552 55.789 56.329 0.021 0.000 1.201 191 c CB 0.551 43.065 42.510 0.006 0.000 1.770 191 c HN 1.012 nan 8.230 nan 0.000 0.440 192 E N 0.107 120.295 120.200 -0.020 0.000 2.652 192 E HA 0.329 4.670 4.350 -0.014 0.000 0.255 192 E C 1.055 177.662 176.600 0.012 0.000 0.952 192 E CA 1.788 58.170 56.400 -0.028 0.000 0.947 192 E CB 0.091 29.711 29.700 -0.133 0.000 0.912 192 E HN 1.312 nan 8.360 nan 0.000 0.489 193 G N 4.193 113.025 108.800 0.054 0.000 2.232 193 G HA2 -0.234 3.717 3.960 -0.014 0.000 0.226 193 G HA3 -0.234 3.717 3.960 -0.014 0.000 0.226 193 G C 0.657 175.641 174.900 0.140 0.000 0.996 193 G CA 0.235 45.391 45.100 0.092 0.000 0.626 193 G HN 0.642 nan 8.290 nan 0.000 0.509 194 D N 1.131 121.604 120.400 0.121 0.000 2.333 194 D HA 0.159 4.790 4.640 -0.014 0.000 0.208 194 D C 1.864 178.249 176.300 0.141 0.000 0.984 194 D CA 0.983 55.061 54.000 0.130 0.000 0.873 194 D CB 0.084 40.943 40.800 0.099 0.000 0.935 194 D HN 0.666 nan 8.370 nan 0.000 0.521 195 S N -0.712 115.079 115.700 0.152 0.000 2.566 195 S HA 0.321 4.782 4.470 -0.014 0.000 0.280 195 S C 1.534 176.196 174.600 0.103 0.000 1.343 195 S CA 0.234 58.540 58.200 0.178 0.000 1.036 195 S CB 1.312 64.735 63.200 0.371 0.000 0.866 195 S HN 0.366 nan 8.310 nan 0.000 0.526 196 G N 1.282 110.135 108.800 0.088 0.000 2.225 196 G HA2 -0.134 3.818 3.960 -0.014 0.000 0.254 196 G HA3 -0.134 3.818 3.960 -0.014 0.000 0.254 196 G C 0.523 175.509 174.900 0.143 0.000 0.988 196 G CA 0.080 45.221 45.100 0.069 0.000 0.625 196 G HN 1.412 nan 8.290 nan 0.000 0.527 197 G N 0.730 109.629 108.800 0.166 0.000 2.634 197 G HA2 0.585 4.536 3.960 -0.014 0.000 0.255 197 G HA3 0.585 4.536 3.960 -0.014 0.000 0.255 197 G C -2.027 173.003 174.900 0.217 0.000 1.205 197 G CA -0.244 44.966 45.100 0.184 0.000 0.884 197 G HN 0.360 nan 8.290 nan 0.000 0.549 198 P HA 0.274 nan 4.420 nan 0.000 0.290 198 P C -1.410 176.039 177.300 0.248 0.000 1.276 198 P CA -0.499 62.734 63.100 0.223 0.000 0.808 198 P CB 1.446 33.249 31.700 0.172 0.000 0.966 199 F N 5.442 125.471 119.950 0.131 0.000 2.332 199 F HA 0.373 4.896 4.527 -0.007 0.000 0.368 199 F C -0.333 175.511 175.800 0.074 0.000 1.110 199 F CA -0.610 57.427 58.000 0.062 0.000 1.087 199 F CB 0.708 39.677 39.000 -0.051 0.000 1.235 199 F HN 0.170 nan 8.300 nan 0.000 0.470 200 V N 4.070 123.876 119.914 -0.180 0.000 2.994 200 V HA 0.700 4.811 4.120 -0.014 0.000 0.318 200 V C -0.607 175.489 176.094 0.004 0.000 1.085 200 V CA -0.970 61.334 62.300 0.006 0.000 0.998 200 V CB 2.083 33.950 31.823 0.074 0.000 1.063 200 V HN 0.836 nan 8.190 nan 0.000 0.447 201 M N 2.004 121.724 119.600 0.199 0.000 2.433 201 M HA 0.504 4.976 4.480 -0.014 0.000 0.290 201 M C -0.957 175.328 176.300 -0.025 0.000 1.173 201 M CA -0.520 54.840 55.300 0.101 0.000 0.905 201 M CB 2.740 35.379 32.600 0.065 0.000 1.692 201 M HN 0.800 nan 8.290 nan 0.000 0.462 202 K N 1.475 121.590 120.400 -0.474 0.000 2.264 202 K HA 0.359 4.670 4.320 -0.014 0.000 0.277 202 K C 0.312 176.683 176.600 -0.382 0.000 1.067 202 K CA -0.140 55.631 56.287 -0.861 0.000 0.900 202 K CB 1.376 32.892 32.500 -1.641 0.000 1.124 202 K HN 0.749 nan 8.250 nan 0.000 0.469 203 S N 4.035 119.647 115.700 -0.148 0.000 2.138 203 S HA -0.212 4.250 4.470 -0.014 0.000 0.186 203 S C 0.909 175.435 174.600 -0.124 0.000 1.409 203 S CA 1.480 59.642 58.200 -0.064 0.000 2.447 203 S CB -0.443 62.815 63.200 0.098 0.000 0.289 203 S HN 1.049 nan 8.310 nan 0.000 0.349 204 N N 0.337 119.038 118.700 0.001 0.000 2.231 204 N HA -0.379 4.352 4.740 -0.014 0.000 0.232 204 N C -0.168 175.342 175.510 -0.001 0.000 1.357 204 N CA 1.252 54.313 53.050 0.018 0.000 0.795 204 N CB -1.705 36.818 38.487 0.061 0.000 1.266 204 N HN 0.676 nan 8.380 nan 0.000 0.616 205 N N -1.160 117.513 118.700 -0.046 0.000 2.725 205 N HA -0.180 4.551 4.740 -0.014 0.000 0.249 205 N C -0.981 174.454 175.510 -0.124 0.000 1.103 205 N CA 1.361 54.348 53.050 -0.105 0.000 0.707 205 N CB -0.674 37.775 38.487 -0.063 0.000 1.043 205 N HN 0.571 nan 8.380 nan 0.000 0.553 206 R N -0.846 119.595 120.500 -0.098 0.000 2.664 206 R HA 0.415 4.747 4.340 -0.014 0.000 0.286 206 R C -0.573 175.573 176.300 -0.257 0.000 0.967 206 R CA -0.647 55.370 56.100 -0.138 0.000 0.933 206 R CB 0.846 31.041 30.300 -0.176 0.000 1.146 206 R HN 0.127 nan 8.270 nan 0.000 0.468 207 W N 1.978 123.136 121.300 -0.237 0.000 2.316 207 W HA 0.250 4.900 4.660 -0.017 0.000 0.311 207 W C -0.448 175.718 176.519 -0.587 0.000 1.217 207 W CA 0.075 57.237 57.345 -0.305 0.000 1.199 207 W CB 0.478 29.739 29.460 -0.330 0.000 1.202 207 W HN 0.394 nan 8.180 nan 0.000 0.528 208 Y N 1.395 121.697 120.300 0.004 0.000 2.393 208 Y HA 0.203 4.744 4.550 -0.014 0.000 0.341 208 Y C 0.176 176.061 175.900 -0.026 0.000 0.988 208 Y CA -1.333 56.741 58.100 -0.043 0.000 1.078 208 Y CB 1.799 40.248 38.460 -0.018 0.000 1.203 208 Y HN 0.312 nan 8.280 nan 0.000 0.453 209 Q N 3.667 123.528 119.800 0.102 0.000 2.389 209 Q HA 0.188 4.519 4.340 -0.014 0.000 0.244 209 Q C 0.063 176.208 176.000 0.242 0.000 1.056 209 Q CA -0.397 55.480 55.803 0.122 0.000 0.908 209 Q CB 0.567 29.331 28.738 0.043 0.000 1.273 209 Q HN 0.754 nan 8.270 nan 0.000 0.471 210 M N 1.822 121.612 119.600 0.317 0.000 2.435 210 M HA 0.251 4.722 4.480 -0.014 0.000 0.265 210 M C 0.804 177.326 176.300 0.370 0.000 1.104 210 M CA 0.596 56.063 55.300 0.277 0.000 1.140 210 M CB -0.239 32.456 32.600 0.159 0.000 1.372 210 M HN 0.543 nan 8.290 nan 0.000 0.456 211 G N 0.173 109.255 108.800 0.470 0.000 2.694 211 G HA2 0.732 4.683 3.960 -0.014 0.000 0.290 211 G HA3 0.732 4.683 3.960 -0.014 0.000 0.290 211 G C -1.432 173.676 174.900 0.346 0.000 1.386 211 G CA -0.626 44.693 45.100 0.365 0.000 0.872 211 G HN 0.139 nan 8.290 nan 0.000 0.475 212 I N 0.641 121.374 120.570 0.271 0.000 2.436 212 I HA 0.243 4.404 4.170 -0.014 0.000 0.289 212 I C 0.007 176.264 176.117 0.234 0.000 1.010 212 I CA -1.062 60.395 61.300 0.262 0.000 1.098 212 I CB 2.343 40.459 38.000 0.194 0.000 1.266 212 I HN 0.127 nan 8.210 nan 0.000 0.434 213 V N 5.227 125.291 119.914 0.250 0.000 2.452 213 V HA -0.069 4.042 4.120 -0.014 0.000 0.286 213 V C 0.944 177.055 176.094 0.028 0.000 0.995 213 V CA 0.746 63.065 62.300 0.032 0.000 1.116 213 V CB 0.404 32.305 31.823 0.129 0.000 0.954 213 V HN 0.979 nan 8.190 nan 0.000 0.473 214 S N 5.401 121.013 115.700 -0.146 0.000 2.738 214 S HA 0.334 4.795 4.470 -0.014 0.000 0.216 214 S C 0.058 174.740 174.600 0.136 0.000 0.968 214 S CA 0.114 58.382 58.200 0.112 0.000 0.879 214 S CB 0.499 63.781 63.200 0.136 0.000 0.837 214 S HN 0.887 nan 8.310 nan 0.000 0.622 215 W N -0.505 120.712 121.300 -0.139 0.000 2.989 215 W HA 0.625 5.269 4.660 -0.026 0.000 0.344 215 W C -0.534 175.966 176.519 -0.033 0.000 1.233 215 W CA -0.618 56.651 57.345 -0.128 0.000 1.187 215 W CB 0.275 29.631 29.460 -0.174 0.000 1.443 215 W HN 0.463 nan 8.180 nan 0.000 0.573 216 G N 0.251 109.216 108.800 0.275 0.000 2.663 216 G HA2 0.593 4.545 3.960 -0.014 0.000 0.299 216 G HA3 0.593 4.545 3.960 -0.014 0.000 0.299 216 G C -1.899 173.166 174.900 0.274 0.000 1.372 216 G CA -0.823 44.396 45.100 0.198 0.000 0.781 216 G HN 0.501 nan 8.290 nan 0.000 0.491 220 c N 0.929 119.548 118.600 0.031 0.000 2.626 220 c HA 0.780 5.341 4.570 -0.014 0.000 0.356 220 c C 0.591 174.695 174.090 0.023 0.000 1.398 220 c CA -0.434 55.910 56.329 0.025 0.000 1.678 220 c CB -2.080 40.440 42.510 0.016 0.000 2.430 220 c HN 0.555 nan 8.230 nan 0.000 0.561 221 R N 0.453 120.939 120.500 -0.022 0.000 3.513 221 R HA 0.133 4.465 4.340 -0.014 0.000 0.243 221 R C -2.008 174.246 176.300 -0.077 0.000 1.033 221 R CA -0.662 55.420 56.100 -0.029 0.000 1.083 221 R CB 0.875 31.169 30.300 -0.010 0.000 1.246 221 R HN 0.233 nan 8.270 nan 0.000 0.526 222 D N 0.581 120.950 120.400 -0.051 0.000 2.443 222 D HA 0.211 4.842 4.640 -0.014 0.000 0.239 222 D C 1.432 177.679 176.300 -0.089 0.000 1.136 222 D CA 1.948 55.909 54.000 -0.066 0.000 0.879 222 D CB 0.803 41.592 40.800 -0.019 0.000 1.195 222 D HN 0.766 nan 8.370 nan 0.000 0.443 223 G N 1.024 109.744 108.800 -0.134 0.000 2.189 223 G HA2 -0.265 3.686 3.960 -0.014 0.000 0.267 223 G HA3 -0.265 3.686 3.960 -0.014 0.000 0.267 223 G C 0.390 175.195 174.900 -0.157 0.000 0.975 223 G CA 0.402 45.456 45.100 -0.076 0.000 0.644 223 G HN 0.423 nan 8.290 nan 0.000 0.537 224 K N -0.833 119.342 120.400 -0.375 0.000 2.295 224 K HA 0.792 5.104 4.320 -0.014 0.000 0.239 224 K C -0.843 175.344 176.600 -0.688 0.000 0.991 224 K CA -0.636 55.478 56.287 -0.287 0.000 0.845 224 K CB 1.764 34.223 32.500 -0.068 0.000 1.197 224 K HN 0.194 nan 8.250 nan 0.000 0.441 225 Y N -1.714 118.637 120.300 0.085 0.000 2.615 225 Y HA 0.432 4.975 4.550 -0.013 0.000 0.341 225 Y C 0.592 176.448 175.900 -0.074 0.000 1.089 225 Y CA -1.197 56.890 58.100 -0.021 0.000 1.049 225 Y CB 1.772 40.142 38.460 -0.149 0.000 1.296 225 Y HN 0.675 nan 8.280 nan 0.000 0.470 226 G N 0.725 109.539 108.800 0.023 0.000 2.395 226 G HA2 0.512 4.463 3.960 -0.014 0.000 0.283 226 G HA3 0.512 4.463 3.960 -0.014 0.000 0.283 226 G C -1.591 172.991 174.900 -0.530 0.000 1.178 226 G CA -0.184 44.814 45.100 -0.169 0.000 0.837 226 G HN 0.283 nan 8.290 nan 0.000 0.518 227 F N 0.514 119.911 119.950 -0.922 0.000 2.443 227 F HA 0.556 5.070 4.527 -0.022 0.000 0.335 227 F C -0.454 174.659 175.800 -1.145 0.000 1.104 227 F CA -0.550 56.834 58.000 -1.027 0.000 1.013 227 F CB 1.992 40.001 39.000 -1.652 0.000 1.136 227 F HN 0.322 nan 8.300 nan 0.000 0.470 228 Y N -0.096 119.788 120.300 -0.693 0.000 2.499 228 Y HA 0.426 4.964 4.550 -0.019 0.000 0.347 228 Y C 0.210 175.803 175.900 -0.511 0.000 0.987 228 Y CA -1.464 56.227 58.100 -0.682 0.000 1.044 228 Y CB 1.561 39.295 38.460 -1.210 0.000 1.245 228 Y HN 0.401 nan 8.280 nan 0.000 0.461 229 T N 2.501 117.021 114.554 -0.058 0.000 2.853 229 T HA -0.042 4.299 4.350 -0.014 0.000 0.298 229 T C -0.121 174.673 174.700 0.157 0.000 0.978 229 T CA -0.075 62.071 62.100 0.077 0.000 1.152 229 T CB -0.204 68.744 68.868 0.133 0.000 0.914 229 T HN 0.460 nan 8.240 nan 0.000 0.539 230 H N 4.761 123.917 119.070 0.144 0.000 3.224 230 H HA 0.137 4.697 4.556 0.007 0.000 0.265 230 H C 1.123 176.584 175.328 0.221 0.000 1.461 230 H CA -0.724 55.492 56.048 0.280 0.000 1.509 230 H CB -0.435 29.482 29.762 0.258 0.000 1.686 230 H HN 0.405 nan 8.280 nan 0.000 0.514 231 V N 5.601 125.790 119.914 0.457 0.000 2.278 231 V HA -0.334 3.777 4.120 -0.014 0.000 0.251 231 V C 2.251 178.553 176.094 0.347 0.000 1.062 231 V CA 2.135 64.650 62.300 0.359 0.000 1.038 231 V CB -0.960 31.048 31.823 0.308 0.000 0.646 231 V HN 0.598 nan 8.190 nan 0.000 0.447 232 F N 1.359 121.549 119.950 0.399 0.000 2.134 232 F HA -0.150 4.372 4.527 -0.009 0.000 0.299 232 F C 2.570 178.429 175.800 0.097 0.000 1.097 232 F CA 1.606 59.748 58.000 0.236 0.000 1.264 232 F CB -0.369 38.777 39.000 0.243 0.000 1.001 232 F HN -0.029 nan 8.300 nan 0.000 0.479 233 R N -0.179 120.099 120.500 -0.370 0.000 2.200 233 R HA -0.102 4.229 4.340 -0.014 0.000 0.234 233 R C 1.231 177.364 176.300 -0.278 0.000 1.127 233 R CA 0.757 56.562 56.100 -0.492 0.000 0.989 233 R CB -0.554 29.472 30.300 -0.457 0.000 0.869 233 R HN 0.297 nan 8.270 nan 0.000 0.459 234 L N 0.093 121.254 121.223 -0.104 0.000 2.769 234 L HA 0.169 4.500 4.340 -0.014 0.000 0.240 234 L C 1.847 178.787 176.870 0.117 0.000 1.163 234 L CA 0.470 55.355 54.840 0.075 0.000 0.962 234 L CB -0.115 42.051 42.059 0.179 0.000 1.258 234 L HN -0.052 nan 8.230 nan 0.000 0.513 235 K N 0.088 120.441 120.400 -0.078 0.000 2.147 235 K HA -0.157 4.155 4.320 -0.014 0.000 0.205 235 K C 1.857 178.438 176.600 -0.031 0.000 1.049 235 K CA 1.178 57.441 56.287 -0.040 0.000 0.936 235 K CB 0.293 32.743 32.500 -0.084 0.000 0.722 235 K HN 0.205 nan 8.250 nan 0.000 0.446 236 K N -0.440 119.930 120.400 -0.050 0.000 2.032 236 K HA -0.213 4.099 4.320 -0.014 0.000 0.209 236 K C 1.805 178.416 176.600 0.019 0.000 1.048 236 K CA 1.812 58.087 56.287 -0.020 0.000 0.927 236 K CB -0.330 32.162 32.500 -0.012 0.000 0.712 236 K HN 0.296 nan 8.250 nan 0.000 0.441 237 W N 1.979 123.244 121.300 -0.059 0.000 2.335 237 W HA -0.184 4.470 4.660 -0.009 0.000 0.311 237 W C 1.529 177.996 176.519 -0.087 0.000 1.213 237 W CA 1.445 58.751 57.345 -0.065 0.000 1.274 237 W CB -0.314 29.137 29.460 -0.016 0.000 1.148 237 W HN -0.047 nan 8.180 nan 0.000 0.498 238 I N 0.292 120.768 120.570 -0.157 0.000 2.127 238 I HA -0.379 3.783 4.170 -0.014 0.000 0.241 238 I C 2.546 178.373 176.117 -0.483 0.000 1.075 238 I CA 1.868 62.914 61.300 -0.425 0.000 1.334 238 I CB -0.965 36.960 38.000 -0.125 0.000 1.040 238 I HN 0.050 nan 8.210 nan 0.000 0.405 239 Q N 1.327 120.954 119.800 -0.288 0.000 2.014 239 Q HA -0.269 4.062 4.340 -0.014 0.000 0.207 239 Q C 2.160 177.961 176.000 -0.332 0.000 0.993 239 Q CA 2.061 57.706 55.803 -0.264 0.000 0.850 239 Q CB -0.333 28.317 28.738 -0.147 0.000 0.916 239 Q HN 0.314 nan 8.270 nan 0.000 0.417 240 K N -0.668 119.547 120.400 -0.310 0.000 2.034 240 K HA -0.208 4.103 4.320 -0.014 0.000 0.214 240 K C 1.879 178.208 176.600 -0.451 0.000 1.051 240 K CA 2.017 58.112 56.287 -0.321 0.000 0.931 240 K CB -0.382 31.973 32.500 -0.241 0.000 0.715 240 K HN 0.163 nan 8.250 nan 0.000 0.446 241 V N 1.675 121.210 119.914 -0.631 0.000 2.282 241 V HA -0.289 3.822 4.120 -0.014 0.000 0.249 241 V C 2.407 178.127 176.094 -0.624 0.000 1.057 241 V CA 2.153 64.064 62.300 -0.649 0.000 1.032 241 V CB -0.382 30.823 31.823 -1.030 0.000 0.645 241 V HN 0.358 nan 8.190 nan 0.000 0.447 242 I N -0.022 120.080 120.570 -0.779 0.000 2.252 242 I HA -0.204 3.957 4.170 -0.014 0.000 0.245 242 I C 2.199 178.102 176.117 -0.357 0.000 1.102 242 I CA 1.533 62.371 61.300 -0.769 0.000 1.385 242 I CB -0.472 37.028 38.000 -0.834 0.000 1.064 242 I HN 0.318 nan 8.210 nan 0.000 0.414 243 D N 0.207 120.414 120.400 -0.322 0.000 2.149 243 D HA -0.205 4.427 4.640 -0.014 0.000 0.201 243 D C 2.089 178.247 176.300 -0.236 0.000 0.972 243 D CA 0.988 54.857 54.000 -0.218 0.000 0.835 243 D CB -0.210 40.472 40.800 -0.196 0.000 0.966 243 D HN 0.358 nan 8.370 nan 0.000 0.476 244 Q N -1.265 118.305 119.800 -0.384 0.000 2.230 244 Q HA -0.048 4.284 4.340 -0.014 0.000 0.202 244 Q C -0.123 175.487 176.000 -0.651 0.000 0.963 244 Q CA 0.710 56.160 55.803 -0.587 0.000 0.866 244 Q CB 0.255 28.459 28.738 -0.889 0.000 0.931 244 Q HN 0.109 nan 8.270 nan 0.000 0.452 245 F N 0.000 119.906 119.950 -0.073 0.000 2.286 245 F HA 0.000 4.517 4.527 -0.017 0.000 0.279 245 F CA 0.000 58.031 58.000 0.052 0.000 1.383 245 F CB 0.000 39.041 39.000 0.068 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574