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 2okl_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMLTMKDVIR EGDPILRNVA EEVSLPASEE DTTTLKEMIE FVINSQDPEM DATA SEQUENCE AEKYSLRPGI GLAAPQIGVS KKMIAVHVTD ADGTLYSHAL FNPKIISHSV DATA SEQUENCE ERTYLQGGEG CLSVDREVPG YVPRYTRITV KATSINGEEV KLRLKGLPAI DATA SEQUENCE VFQHEIDHLN GVMFYDHINK ENPFAAPDDS KPLER 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.316 175.328 -0.020 0.000 0.993 0 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 0 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 1 M N 3.737 123.021 119.600 -0.527 0.000 2.550 1 M HA 0.553 5.033 4.480 -0.000 0.000 0.292 1 M C -1.364 174.685 176.300 -0.418 0.000 1.221 1 M CA -1.101 54.002 55.300 -0.328 0.000 0.873 1 M CB 2.775 35.203 32.600 -0.286 0.000 1.727 1 M HN 0.251 nan 8.290 nan 0.000 0.459 2 L N 1.925 123.073 121.223 -0.125 0.000 2.418 2 L HA 0.703 5.043 4.340 -0.000 0.000 0.265 2 L C 0.440 177.381 176.870 0.117 0.000 1.143 2 L CA -0.162 54.664 54.840 -0.024 0.000 0.809 2 L CB 1.357 43.379 42.059 -0.060 0.000 1.124 2 L HN 1.031 nan 8.230 nan 0.000 0.456 3 T N -2.003 112.625 114.554 0.123 0.000 2.778 3 T HA 0.314 4.664 4.350 -0.000 0.000 0.293 3 T C 0.741 175.583 174.700 0.237 0.000 1.144 3 T CA -0.932 61.311 62.100 0.239 0.000 1.010 3 T CB 1.109 70.061 68.868 0.141 0.000 1.325 3 T HN 0.320 nan 8.240 nan 0.000 0.515 4 M N 0.429 120.173 119.600 0.240 0.000 2.358 4 M HA 0.042 4.522 4.480 -0.000 0.000 0.264 4 M C 1.805 178.154 176.300 0.083 0.000 1.064 4 M CA 1.400 56.803 55.300 0.173 0.000 1.093 4 M CB -1.433 31.257 32.600 0.149 0.000 1.401 4 M HN 0.694 nan 8.290 nan 0.000 0.440 5 K N 0.033 120.477 120.400 0.072 0.000 2.211 5 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 5 K C 1.223 177.837 176.600 0.022 0.000 1.050 5 K CA 0.907 57.221 56.287 0.045 0.000 0.945 5 K CB -0.069 32.459 32.500 0.047 0.000 0.732 5 K HN 0.399 nan 8.250 nan 0.000 0.451 6 D N 0.488 120.890 120.400 0.003 0.000 2.323 6 D HA -0.028 4.612 4.640 -0.000 0.000 0.209 6 D C 0.164 176.419 176.300 -0.074 0.000 0.973 6 D CA 0.463 54.444 54.000 -0.031 0.000 0.874 6 D CB 0.349 41.120 40.800 -0.048 0.000 0.930 6 D HN -0.093 nan 8.370 nan 0.000 0.521 7 V N 3.823 123.690 119.914 -0.077 0.000 2.455 7 V HA 0.117 4.237 4.120 -0.000 0.000 0.273 7 V C 0.793 176.868 176.094 -0.032 0.000 1.045 7 V CA -0.514 61.733 62.300 -0.087 0.000 0.976 7 V CB 0.689 32.474 31.823 -0.062 0.000 0.993 7 V HN 0.022 nan 8.190 nan 0.000 0.475 8 I N 3.620 124.168 120.570 -0.038 0.000 2.713 8 I HA 0.678 4.848 4.170 -0.000 0.000 0.300 8 I C 0.210 176.333 176.117 0.011 0.000 1.009 8 I CA -0.778 60.517 61.300 -0.010 0.000 1.305 8 I CB 0.870 38.861 38.000 -0.015 0.000 1.430 8 I HN 0.376 nan 8.210 nan 0.000 0.546 9 R N 2.398 122.917 120.500 0.031 0.000 2.782 9 R HA 0.314 4.654 4.340 -0.000 0.000 0.258 9 R C -0.462 175.876 176.300 0.064 0.000 1.055 9 R CA -0.885 55.250 56.100 0.058 0.000 1.065 9 R CB 0.657 30.993 30.300 0.060 0.000 1.172 9 R HN 0.853 nan 8.270 nan 0.000 0.510 10 E N -0.392 119.866 120.200 0.096 0.000 2.481 10 E HA 0.204 4.554 4.350 -0.000 0.000 0.263 10 E C 0.303 176.942 176.600 0.065 0.000 0.992 10 E CA 0.568 57.029 56.400 0.102 0.000 0.938 10 E CB 0.239 30.033 29.700 0.157 0.000 0.933 10 E HN 0.725 nan 8.360 nan 0.000 0.453 11 G N 2.726 111.558 108.800 0.054 0.000 2.481 11 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.200 11 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.200 11 G C -0.117 174.798 174.900 0.025 0.000 1.012 11 G CA -0.034 45.086 45.100 0.034 0.000 0.676 11 G HN 0.720 nan 8.290 nan 0.000 0.488 12 D N 2.397 122.812 120.400 0.026 0.000 2.358 12 D HA 0.359 4.999 4.640 -0.000 0.000 0.258 12 D C -0.570 175.739 176.300 0.015 0.000 1.223 12 D CA -1.342 52.668 54.000 0.017 0.000 0.886 12 D CB 1.451 42.258 40.800 0.013 0.000 1.120 12 D HN 0.108 nan 8.370 nan 0.000 0.482 13 P HA -0.172 nan 4.420 nan 0.000 0.217 13 P C 1.689 178.993 177.300 0.007 0.000 1.148 13 P CA 0.665 63.770 63.100 0.008 0.000 0.834 13 P CB 0.170 31.873 31.700 0.005 0.000 0.783 14 I N -1.110 119.463 120.570 0.005 0.000 2.335 14 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 14 I C 1.624 177.746 176.117 0.009 0.000 1.129 14 I CA 1.386 62.688 61.300 0.003 0.000 1.402 14 I CB -0.164 37.834 38.000 -0.004 0.000 1.069 14 I HN -0.098 nan 8.210 nan 0.000 0.424 15 L N 0.286 121.519 121.223 0.016 0.000 2.465 15 L HA -0.060 4.280 4.340 -0.000 0.000 0.224 15 L C 1.912 178.799 176.870 0.029 0.000 1.145 15 L CA 0.395 55.257 54.840 0.037 0.000 0.834 15 L CB -0.449 41.642 42.059 0.053 0.000 0.944 15 L HN 0.191 nan 8.230 nan 0.000 0.451 16 R N -0.762 119.745 120.500 0.011 0.000 2.397 16 R HA 0.220 4.560 4.340 -0.000 0.000 0.241 16 R C 0.032 176.329 176.300 -0.004 0.000 0.914 16 R CA -0.052 56.045 56.100 -0.005 0.000 1.071 16 R CB 0.014 30.309 30.300 -0.008 0.000 1.116 16 R HN 0.293 nan 8.270 nan 0.000 0.524 17 N N 0.221 118.924 118.700 0.004 0.000 2.458 17 N HA 0.194 4.934 4.740 -0.000 0.000 0.271 17 N C -0.465 175.051 175.510 0.009 0.000 1.210 17 N CA -0.384 52.669 53.050 0.004 0.000 0.978 17 N CB 1.798 40.288 38.487 0.005 0.000 1.206 17 N HN -0.291 nan 8.380 nan 0.000 0.536 18 V N 1.260 121.179 119.914 0.010 0.000 2.364 18 V HA 0.320 4.440 4.120 -0.000 0.000 0.272 18 V C 0.611 176.717 176.094 0.019 0.000 1.036 18 V CA -0.961 61.348 62.300 0.016 0.000 0.880 18 V CB 0.530 32.361 31.823 0.014 0.000 0.991 18 V HN 0.752 nan 8.190 nan 0.000 0.460 19 A N 4.268 127.104 122.820 0.026 0.000 2.520 19 A HA 0.177 4.497 4.320 -0.000 0.000 0.235 19 A C 0.441 178.043 177.584 0.029 0.000 1.065 19 A CA 0.069 52.123 52.037 0.028 0.000 0.764 19 A CB 0.071 19.093 19.000 0.038 0.000 1.002 19 A HN 0.907 nan 8.150 nan 0.000 0.502 20 E N 1.340 121.556 120.200 0.026 0.000 2.313 20 E HA 0.145 4.495 4.350 -0.000 0.000 0.276 20 E C 0.120 176.739 176.600 0.031 0.000 1.031 20 E CA -0.337 56.077 56.400 0.023 0.000 0.857 20 E CB 0.487 30.196 29.700 0.015 0.000 1.040 20 E HN 0.701 nan 8.360 nan 0.000 0.408 21 E N 2.639 122.855 120.200 0.027 0.000 2.452 21 E HA 0.010 4.360 4.350 -0.000 0.000 0.261 21 E C -0.890 175.722 176.600 0.020 0.000 0.987 21 E CA -0.321 56.098 56.400 0.031 0.000 0.926 21 E CB 0.793 30.506 29.700 0.021 0.000 0.934 21 E HN 0.251 nan 8.360 nan 0.000 0.452 22 V N 3.916 123.847 119.914 0.028 0.000 2.530 22 V HA 0.043 4.163 4.120 -0.000 0.000 0.282 22 V C 0.140 176.189 176.094 -0.075 0.000 1.048 22 V CA -0.345 61.945 62.300 -0.017 0.000 0.997 22 V CB 1.519 33.342 31.823 0.001 0.000 0.987 22 V HN 0.632 nan 8.190 nan 0.000 0.477 23 S N 6.338 121.982 115.700 -0.093 0.000 2.510 23 S HA 0.513 4.983 4.470 -0.000 0.000 0.279 23 S C -0.282 174.221 174.600 -0.160 0.000 1.284 23 S CA -0.275 57.867 58.200 -0.096 0.000 1.059 23 S CB 0.009 63.165 63.200 -0.073 0.000 0.901 23 S HN 0.461 nan 8.310 nan 0.000 0.491 24 L N 3.840 124.984 121.223 -0.131 0.000 2.362 24 L HA 0.495 4.835 4.340 -0.000 0.000 0.271 24 L C -2.082 174.734 176.870 -0.090 0.000 1.002 24 L CA -2.193 52.555 54.840 -0.153 0.000 0.818 24 L CB 0.594 42.574 42.059 -0.131 0.000 1.298 24 L HN 0.394 nan 8.230 nan 0.000 0.420 25 P HA 0.171 nan 4.420 nan 0.000 0.262 25 P C -0.402 176.796 177.300 -0.170 0.000 1.182 25 P CA -0.192 62.844 63.100 -0.107 0.000 0.761 25 P CB 0.586 32.251 31.700 -0.059 0.000 0.795 26 A N 2.935 125.584 122.820 -0.286 0.000 2.483 26 A HA 0.395 4.715 4.320 -0.000 0.000 0.238 26 A C 0.841 178.318 177.584 -0.178 0.000 1.070 26 A CA -0.111 51.695 52.037 -0.385 0.000 0.770 26 A CB -0.191 18.318 19.000 -0.818 0.000 1.008 26 A HN 0.664 nan 8.150 nan 0.000 0.497 27 S N 1.148 116.766 115.700 -0.137 0.000 2.624 27 S HA 0.209 4.679 4.470 -0.000 0.000 0.263 27 S C 0.690 175.278 174.600 -0.020 0.000 1.287 27 S CA 0.100 58.263 58.200 -0.061 0.000 0.990 27 S CB 0.602 63.773 63.200 -0.049 0.000 0.950 27 S HN 0.705 nan 8.310 nan 0.000 0.561 28 E N 0.420 120.619 120.200 -0.003 0.000 2.110 28 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 28 E C 1.935 178.552 176.600 0.028 0.000 0.988 28 E CA 1.285 57.697 56.400 0.018 0.000 0.804 28 E CB -0.151 29.555 29.700 0.011 0.000 0.745 28 E HN 0.870 nan 8.360 nan 0.000 0.458 29 E N 1.031 121.238 120.200 0.012 0.000 2.023 29 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 29 E C 1.499 178.126 176.600 0.044 0.000 1.003 29 E CA 1.586 57.994 56.400 0.013 0.000 0.809 29 E CB 0.102 29.800 29.700 -0.003 0.000 0.755 29 E HN 0.119 nan 8.360 nan 0.000 0.449 30 D N -0.380 120.054 120.400 0.058 0.000 2.178 30 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 30 D C 1.942 178.421 176.300 0.298 0.000 0.974 30 D CA 1.397 55.485 54.000 0.147 0.000 0.841 30 D CB -0.458 40.387 40.800 0.075 0.000 0.953 30 D HN 0.205 nan 8.370 nan 0.000 0.478 31 T N 0.025 114.729 114.554 0.251 0.000 2.777 31 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 31 T C 2.001 176.795 174.700 0.157 0.000 1.040 31 T CA 1.518 63.808 62.100 0.316 0.000 1.141 31 T CB -0.424 68.568 68.868 0.206 0.000 0.868 31 T HN 0.136 nan 8.240 nan 0.000 0.444 32 T N 1.776 116.389 114.554 0.098 0.000 2.821 32 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 32 T C 2.274 177.000 174.700 0.044 0.000 1.046 32 T CA 1.483 63.616 62.100 0.055 0.000 1.139 32 T CB -0.585 68.301 68.868 0.030 0.000 0.871 32 T HN 0.400 nan 8.240 nan 0.000 0.454 33 T N 2.402 116.986 114.554 0.050 0.000 2.708 33 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 33 T C 1.861 176.567 174.700 0.010 0.000 1.037 33 T CA 0.855 62.971 62.100 0.027 0.000 1.146 33 T CB -0.467 68.423 68.868 0.037 0.000 0.865 33 T HN 0.106 nan 8.240 nan 0.000 0.435 34 L N 1.502 122.731 121.223 0.010 0.000 2.083 34 L HA 0.048 4.388 4.340 -0.000 0.000 0.209 34 L C 2.327 179.157 176.870 -0.067 0.000 1.083 34 L CA 1.812 56.598 54.840 -0.091 0.000 0.752 34 L CB -0.624 41.258 42.059 -0.296 0.000 0.899 34 L HN 0.123 nan 8.230 nan 0.000 0.433 35 K N -0.466 119.921 120.400 -0.021 0.000 2.057 35 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 35 K C 1.923 178.522 176.600 -0.002 0.000 1.049 35 K CA 1.894 58.175 56.287 -0.010 0.000 0.931 35 K CB -0.108 32.402 32.500 0.016 0.000 0.714 35 K HN 0.467 nan 8.250 nan 0.000 0.440 36 E N 0.017 120.225 120.200 0.014 0.000 2.208 36 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 36 E C 2.014 178.633 176.600 0.031 0.000 0.988 36 E CA 1.130 57.549 56.400 0.031 0.000 0.828 36 E CB 0.028 29.769 29.700 0.069 0.000 0.763 36 E HN 0.359 nan 8.360 nan 0.000 0.478 37 M N -0.015 119.583 119.600 -0.002 0.000 2.077 37 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 37 M C 2.351 178.679 176.300 0.046 0.000 1.070 37 M CA 1.048 56.343 55.300 -0.008 0.000 1.125 37 M CB -0.144 32.422 32.600 -0.056 0.000 1.339 37 M HN 0.130 nan 8.290 nan 0.000 0.409 38 I N 0.636 121.205 120.570 -0.001 0.000 2.493 38 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 38 I C 2.266 178.361 176.117 -0.038 0.000 1.160 38 I CA 1.516 62.807 61.300 -0.015 0.000 1.445 38 I CB -0.359 37.618 38.000 -0.037 0.000 1.086 38 I HN 0.340 nan 8.210 nan 0.000 0.433 39 E N -0.153 120.036 120.200 -0.019 0.000 2.077 39 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 39 E C 2.256 178.833 176.600 -0.037 0.000 0.989 39 E CA 1.357 57.727 56.400 -0.049 0.000 0.800 39 E CB -0.441 29.237 29.700 -0.037 0.000 0.746 39 E HN 0.506 nan 8.360 nan 0.000 0.452 40 F N 1.107 120.983 119.950 -0.122 0.000 2.069 40 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 40 F C 2.081 177.821 175.800 -0.100 0.000 1.113 40 F CA 1.699 59.630 58.000 -0.116 0.000 1.214 40 F CB -0.404 38.543 39.000 -0.089 0.000 0.978 40 F HN -0.106 nan 8.300 nan 0.000 0.474 41 V N 1.109 121.081 119.914 0.097 0.000 2.287 41 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 41 V C 2.417 178.410 176.094 -0.168 0.000 1.053 41 V CA 2.245 64.534 62.300 -0.017 0.000 1.027 41 V CB -0.676 31.191 31.823 0.075 0.000 0.646 41 V HN 0.418 nan 8.190 nan 0.000 0.447 42 I N 0.306 120.725 120.570 -0.252 0.000 2.252 42 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 42 I C 2.331 178.310 176.117 -0.229 0.000 1.102 42 I CA 1.294 62.373 61.300 -0.369 0.000 1.385 42 I CB -0.533 37.176 38.000 -0.485 0.000 1.064 42 I HN 0.339 nan 8.210 nan 0.000 0.414 43 N N 0.760 119.326 118.700 -0.224 0.000 2.223 43 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 43 N C 2.042 177.425 175.510 -0.212 0.000 1.016 43 N CA 1.739 54.672 53.050 -0.195 0.000 0.863 43 N CB -0.392 37.964 38.487 -0.218 0.000 0.983 43 N HN 0.387 nan 8.380 nan 0.000 0.429 44 S N 0.236 115.739 115.700 -0.329 0.000 2.442 44 S HA -0.103 4.367 4.470 -0.000 0.000 0.236 44 S C 1.534 176.041 174.600 -0.155 0.000 1.007 44 S CA 0.834 58.848 58.200 -0.311 0.000 0.965 44 S CB -0.197 62.732 63.200 -0.451 0.000 0.773 44 S HN 0.352 nan 8.310 nan 0.000 0.504 45 Q N 0.647 120.381 119.800 -0.111 0.000 2.360 45 Q HA 0.213 4.553 4.340 -0.000 0.000 0.202 45 Q C -0.278 175.702 176.000 -0.033 0.000 0.915 45 Q CA 0.081 55.857 55.803 -0.045 0.000 0.943 45 Q CB 0.241 28.986 28.738 0.011 0.000 1.064 45 Q HN 0.538 nan 8.270 nan 0.000 0.511 46 D N 0.491 120.862 120.400 -0.049 0.000 2.373 46 D HA 0.113 4.753 4.640 -0.000 0.000 0.227 46 D C -2.083 174.202 176.300 -0.025 0.000 1.091 46 D CA -2.177 51.805 54.000 -0.030 0.000 0.840 46 D CB 1.780 42.562 40.800 -0.031 0.000 1.060 46 D HN -0.157 nan 8.370 nan 0.000 0.502 47 P HA -0.190 nan 4.420 nan 0.000 0.216 47 P C 1.150 178.441 177.300 -0.014 0.000 1.157 47 P CA 1.164 64.254 63.100 -0.016 0.000 0.880 47 P CB 0.368 32.061 31.700 -0.013 0.000 0.791 48 E N -0.963 119.231 120.200 -0.010 0.000 2.023 48 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 48 E C 1.844 178.447 176.600 0.005 0.000 1.003 48 E CA 1.554 57.948 56.400 -0.009 0.000 0.809 48 E CB -0.359 29.338 29.700 -0.005 0.000 0.755 48 E HN -0.013 nan 8.360 nan 0.000 0.449 49 M N 0.386 120.007 119.600 0.035 0.000 2.175 49 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 49 M C 2.457 178.841 176.300 0.140 0.000 1.063 49 M CA 1.407 56.781 55.300 0.123 0.000 1.119 49 M CB -1.157 31.493 32.600 0.083 0.000 1.377 49 M HN 0.260 nan 8.290 nan 0.000 0.415 50 A N -0.053 122.785 122.820 0.030 0.000 1.940 50 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 50 A C 2.180 179.774 177.584 0.017 0.000 1.176 50 A CA 2.041 54.078 52.037 -0.001 0.000 0.631 50 A CB -0.711 18.263 19.000 -0.043 0.000 0.814 50 A HN 0.616 nan 8.150 nan 0.000 0.446 51 E N -0.350 119.847 120.200 -0.006 0.000 2.076 51 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 51 E C 2.013 178.564 176.600 -0.080 0.000 0.979 51 E CA 1.046 57.427 56.400 -0.032 0.000 0.807 51 E CB -0.162 29.515 29.700 -0.038 0.000 0.761 51 E HN 0.556 nan 8.360 nan 0.000 0.454 52 K N -0.667 119.649 120.400 -0.140 0.000 2.218 52 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 52 K C 0.347 176.563 176.600 -0.640 0.000 1.046 52 K CA 1.474 57.521 56.287 -0.400 0.000 0.933 52 K CB 0.017 32.217 32.500 -0.501 0.000 0.728 52 K HN 0.270 nan 8.250 nan 0.000 0.454 53 Y N -1.028 119.251 120.300 -0.035 0.000 2.738 53 Y HA 0.255 4.805 4.550 -0.000 0.000 0.249 53 Y C -0.049 175.841 175.900 -0.018 0.000 1.157 53 Y CA -0.564 57.520 58.100 -0.026 0.000 1.189 53 Y CB 0.790 39.231 38.460 -0.031 0.000 1.262 53 Y HN -0.170 nan 8.280 nan 0.000 0.554 54 S N 1.564 117.304 115.700 0.067 0.000 3.447 54 S HA -0.199 4.271 4.470 -0.000 0.000 0.371 54 S C -0.201 174.433 174.600 0.057 0.000 0.951 54 S CA 0.411 58.639 58.200 0.045 0.000 1.269 54 S CB -1.606 61.618 63.200 0.039 0.000 0.919 54 S HN 0.369 nan 8.310 nan 0.000 0.516 55 L N 0.980 122.218 121.223 0.025 0.000 2.289 55 L HA 0.457 4.797 4.340 -0.000 0.000 0.285 55 L C 0.859 177.699 176.870 -0.051 0.000 1.049 55 L CA -0.541 54.274 54.840 -0.041 0.000 0.804 55 L CB 0.936 42.865 42.059 -0.218 0.000 1.195 55 L HN 0.286 nan 8.230 nan 0.000 0.428 56 R N 4.341 124.836 120.500 -0.009 0.000 2.298 56 R HA 0.290 4.630 4.340 -0.000 0.000 0.310 56 R C -2.358 173.917 176.300 -0.043 0.000 1.068 56 R CA -1.382 54.720 56.100 0.003 0.000 0.957 56 R CB 0.753 31.085 30.300 0.055 0.000 1.003 56 R HN 0.276 nan 8.270 nan 0.000 0.454 57 P HA 0.122 nan 4.420 nan 0.000 0.265 57 P C -0.799 176.483 177.300 -0.030 0.000 1.193 57 P CA 0.071 63.135 63.100 -0.060 0.000 0.765 57 P CB 1.251 32.928 31.700 -0.038 0.000 0.823 58 G N 1.457 110.238 108.800 -0.031 0.000 2.684 58 G HA2 0.520 4.480 3.960 -0.000 0.000 0.290 58 G HA3 0.520 4.480 3.960 -0.000 0.000 0.290 58 G C -0.182 174.725 174.900 0.012 0.000 1.425 58 G CA -0.848 44.254 45.100 0.003 0.000 0.822 58 G HN 0.517 nan 8.290 nan 0.000 0.482 59 I N -1.970 118.604 120.570 0.006 0.000 4.009 59 I HA 0.624 4.794 4.170 -0.000 0.000 0.331 59 I C 0.463 176.598 176.117 0.030 0.000 1.462 59 I CA -0.332 60.985 61.300 0.029 0.000 1.117 59 I CB 0.626 38.630 38.000 0.007 0.000 1.091 59 I HN 0.734 nan 8.210 nan 0.000 0.410 60 G N 1.400 110.217 108.800 0.028 0.000 2.547 60 G HA2 0.590 4.550 3.960 -0.000 0.000 0.291 60 G HA3 0.590 4.550 3.960 -0.000 0.000 0.291 60 G C -2.389 172.543 174.900 0.054 0.000 1.471 60 G CA -0.582 44.529 45.100 0.018 0.000 0.798 60 G HN 0.074 nan 8.290 nan 0.000 0.504 61 L N -0.004 121.238 121.223 0.033 0.000 2.545 61 L HA 0.882 5.222 4.340 -0.000 0.000 0.258 61 L C -0.548 176.304 176.870 -0.029 0.000 0.942 61 L CA -0.326 54.519 54.840 0.009 0.000 0.855 61 L CB 2.001 44.061 42.059 0.002 0.000 1.374 61 L HN 1.524 nan 8.230 nan 0.000 0.411 62 A N 2.649 125.426 122.820 -0.072 0.000 2.350 62 A HA 0.800 5.120 4.320 -0.000 0.000 0.324 62 A C 0.842 178.361 177.584 -0.109 0.000 1.118 62 A CA -0.019 51.979 52.037 -0.065 0.000 0.783 62 A CB 1.461 20.451 19.000 -0.017 0.000 1.236 62 A HN 1.342 nan 8.150 nan 0.000 0.457 63 A N 2.735 125.515 122.820 -0.066 0.000 1.892 63 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 63 A C -0.363 177.175 177.584 -0.076 0.000 1.188 63 A CA 2.371 54.371 52.037 -0.063 0.000 0.631 63 A CB -1.692 17.298 19.000 -0.017 0.000 0.822 63 A HN 0.595 nan 8.150 nan 0.000 0.447 64 P HA -0.200 nan 4.420 nan 0.000 0.216 64 P C 1.348 178.585 177.300 -0.106 0.000 1.150 64 P CA 1.579 64.641 63.100 -0.063 0.000 0.843 64 P CB -0.164 31.515 31.700 -0.034 0.000 0.787 65 Q N -0.725 118.965 119.800 -0.183 0.000 2.297 65 Q HA -0.121 4.219 4.340 -0.000 0.000 0.208 65 Q C 1.611 177.517 176.000 -0.157 0.000 0.981 65 Q CA 0.987 56.667 55.803 -0.205 0.000 0.876 65 Q CB -0.496 28.069 28.738 -0.289 0.000 0.921 65 Q HN 0.442 nan 8.270 nan 0.000 0.446 66 I N -4.981 115.499 120.570 -0.149 0.000 3.889 66 I HA 0.456 4.626 4.170 -0.000 0.000 0.332 66 I C 0.777 176.845 176.117 -0.081 0.000 1.493 66 I CA 0.232 61.450 61.300 -0.136 0.000 1.158 66 I CB 0.307 38.204 38.000 -0.171 0.000 1.117 66 I HN 0.104 nan 8.210 nan 0.000 0.411 67 G N 1.308 110.069 108.800 -0.065 0.000 2.176 67 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.253 67 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.253 67 G C 0.081 174.961 174.900 -0.033 0.000 0.979 67 G CA 0.099 45.174 45.100 -0.041 0.000 0.641 67 G HN 0.328 nan 8.290 nan 0.000 0.530 68 V N 1.398 121.290 119.914 -0.037 0.000 2.328 68 V HA 0.621 4.741 4.120 -0.000 0.000 0.278 68 V C 0.923 177.010 176.094 -0.012 0.000 1.021 68 V CA 0.405 62.693 62.300 -0.021 0.000 0.838 68 V CB 1.594 33.406 31.823 -0.018 0.000 0.999 68 V HN 0.372 nan 8.190 nan 0.000 0.447 69 S N 6.171 121.869 115.700 -0.003 0.000 3.983 69 S HA 0.333 4.803 4.470 -0.000 0.000 0.194 69 S C 0.022 174.632 174.600 0.016 0.000 1.464 69 S CA -0.323 57.880 58.200 0.005 0.000 1.021 69 S CB -0.780 62.422 63.200 0.004 0.000 1.424 69 S HN 0.730 nan 8.310 nan 0.000 0.473 70 K N 1.322 121.737 120.400 0.026 0.000 2.482 70 K HA 0.341 4.661 4.320 -0.000 0.000 0.257 70 K C -0.776 175.861 176.600 0.062 0.000 0.969 70 K CA -0.980 55.334 56.287 0.046 0.000 0.842 70 K CB 1.554 34.089 32.500 0.058 0.000 1.359 70 K HN 0.123 nan 8.250 nan 0.000 0.441 71 K N 2.658 123.106 120.400 0.080 0.000 2.110 71 K HA 0.194 4.514 4.320 -0.000 0.000 0.260 71 K C -0.503 176.171 176.600 0.123 0.000 1.126 71 K CA 0.496 56.838 56.287 0.092 0.000 1.005 71 K CB -0.127 32.428 32.500 0.092 0.000 1.336 71 K HN 0.336 nan 8.250 nan 0.000 0.369 72 M N 3.888 123.533 119.600 0.076 0.000 2.378 72 M HA 0.489 4.969 4.480 -0.000 0.000 0.289 72 M C -0.701 175.584 176.300 -0.025 0.000 1.136 72 M CA -0.854 54.462 55.300 0.027 0.000 0.917 72 M CB 2.105 34.720 32.600 0.025 0.000 1.669 72 M HN 0.391 nan 8.290 nan 0.000 0.461 73 I N -0.382 120.149 120.570 -0.066 0.000 2.865 73 I HA 1.050 5.220 4.170 -0.000 0.000 0.302 73 I C -1.380 174.673 176.117 -0.107 0.000 1.140 73 I CA -0.861 60.392 61.300 -0.079 0.000 1.021 73 I CB 2.399 40.344 38.000 -0.091 0.000 1.233 73 I HN 0.716 nan 8.210 nan 0.000 0.427 74 A N 4.270 127.037 122.820 -0.089 0.000 2.356 74 A HA 0.844 5.164 4.320 -0.000 0.000 0.310 74 A C -1.168 176.378 177.584 -0.063 0.000 1.075 74 A CA -0.613 51.389 52.037 -0.058 0.000 0.746 74 A CB 1.720 20.708 19.000 -0.020 0.000 1.221 74 A HN 0.588 nan 8.150 nan 0.000 0.443 75 V N 2.337 122.227 119.914 -0.041 0.000 2.638 75 V HA 0.505 4.625 4.120 -0.000 0.000 0.306 75 V C -1.050 175.127 176.094 0.139 0.000 1.052 75 V CA -0.375 61.907 62.300 -0.031 0.000 0.885 75 V CB 1.877 33.553 31.823 -0.246 0.000 0.999 75 V HN 1.016 nan 8.190 nan 0.000 0.424 76 H N 2.693 121.778 119.070 0.026 0.000 2.852 76 H HA 0.688 5.244 4.556 -0.000 0.000 0.274 76 H C -1.513 173.849 175.328 0.057 0.000 1.321 76 H CA -0.133 55.938 56.048 0.038 0.000 1.582 76 H CB 1.438 31.202 29.762 0.004 0.000 1.699 76 H HN 0.520 nan 8.280 nan 0.000 0.546 77 V N 3.930 123.838 119.914 -0.011 0.000 2.876 77 V HA 0.687 4.807 4.120 -0.000 0.000 0.312 77 V C -0.880 175.254 176.094 0.066 0.000 1.085 77 V CA -0.268 62.050 62.300 0.030 0.000 0.945 77 V CB 2.433 34.296 31.823 0.065 0.000 1.017 77 V HN 0.753 nan 8.190 nan 0.000 0.428 78 T N 5.050 119.630 114.554 0.044 0.000 2.792 78 T HA 0.495 4.845 4.350 -0.000 0.000 0.280 78 T C -0.816 173.943 174.700 0.098 0.000 0.990 78 T CA -0.472 61.669 62.100 0.069 0.000 0.960 78 T CB 1.232 70.096 68.868 -0.008 0.000 0.939 78 T HN 0.969 nan 8.240 nan 0.000 0.439 79 D N 1.981 122.484 120.400 0.172 0.000 2.451 79 D HA 0.449 5.089 4.640 -0.000 0.000 0.259 79 D C 1.553 177.891 176.300 0.063 0.000 1.201 79 D CA -0.679 53.389 54.000 0.114 0.000 1.028 79 D CB 0.285 41.186 40.800 0.167 0.000 1.095 79 D HN 0.410 nan 8.370 nan 0.000 0.539 80 A N -0.141 122.702 122.820 0.038 0.000 1.986 80 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 80 A C 1.444 179.040 177.584 0.019 0.000 1.171 80 A CA 1.711 53.759 52.037 0.019 0.000 0.640 80 A CB -0.703 18.301 19.000 0.007 0.000 0.811 80 A HN 0.586 nan 8.150 nan 0.000 0.451 81 D N -1.145 119.274 120.400 0.031 0.000 2.363 81 D HA 0.239 4.879 4.640 -0.000 0.000 0.226 81 D C 1.346 177.651 176.300 0.009 0.000 1.020 81 D CA 1.046 55.057 54.000 0.019 0.000 0.892 81 D CB -0.190 40.624 40.800 0.024 0.000 0.900 81 D HN 0.639 nan 8.370 nan 0.000 0.531 82 G N 0.818 109.626 108.800 0.013 0.000 2.143 82 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.249 82 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.249 82 G C 0.438 175.319 174.900 -0.031 0.000 0.981 82 G CA 0.281 45.377 45.100 -0.007 0.000 0.665 82 G HN 0.297 nan 8.290 nan 0.000 0.528 83 T N 0.988 115.531 114.554 -0.019 0.000 2.794 83 T HA 0.491 4.841 4.350 -0.000 0.000 0.296 83 T C 0.178 174.767 174.700 -0.185 0.000 0.949 83 T CA -0.084 61.941 62.100 -0.125 0.000 1.101 83 T CB 1.866 70.666 68.868 -0.114 0.000 0.905 83 T HN 0.570 nan 8.240 nan 0.000 0.516 84 L N 4.773 125.813 121.223 -0.304 0.000 2.289 84 L HA 0.475 4.815 4.340 -0.000 0.000 0.285 84 L C -1.487 175.104 176.870 -0.465 0.000 1.049 84 L CA -0.579 54.090 54.840 -0.284 0.000 0.804 84 L CB 0.320 42.233 42.059 -0.244 0.000 1.195 84 L HN 0.568 nan 8.230 nan 0.000 0.428 85 Y N 3.528 123.760 120.300 -0.113 0.000 2.447 85 Y HA 0.487 5.037 4.550 -0.000 0.000 0.325 85 Y C 0.141 175.965 175.900 -0.127 0.000 0.976 85 Y CA -0.411 57.674 58.100 -0.025 0.000 1.280 85 Y CB 1.651 40.218 38.460 0.179 0.000 1.104 85 Y HN 0.610 nan 8.280 nan 0.000 0.486 86 S N 4.502 120.043 115.700 -0.264 0.000 2.640 86 S HA 0.529 4.999 4.470 -0.000 0.000 0.320 86 S C -1.295 173.069 174.600 -0.394 0.000 1.097 86 S CA -0.453 57.665 58.200 -0.138 0.000 1.092 86 S CB 0.028 63.254 63.200 0.042 0.000 0.988 86 S HN 0.633 nan 8.310 nan 0.000 0.470 87 H N 2.014 121.179 119.070 0.159 0.000 2.771 87 H HA 0.576 5.132 4.556 -0.000 0.000 0.361 87 H C -0.726 174.616 175.328 0.023 0.000 1.108 87 H CA -0.698 55.421 56.048 0.118 0.000 1.201 87 H CB 1.897 31.798 29.762 0.231 0.000 1.681 87 H HN 0.652 nan 8.280 nan 0.000 0.534 88 A N 4.521 127.401 122.820 0.100 0.000 2.323 88 A HA 0.602 4.922 4.320 -0.000 0.000 0.305 88 A C -0.773 176.739 177.584 -0.121 0.000 1.275 88 A CA -0.538 51.468 52.037 -0.051 0.000 0.804 88 A CB 0.209 19.157 19.000 -0.087 0.000 1.152 88 A HN 0.495 nan 8.150 nan 0.000 0.487 89 L N 1.718 122.847 121.223 -0.157 0.000 2.381 89 L HA 0.654 4.994 4.340 -0.000 0.000 0.268 89 L C -0.996 175.751 176.870 -0.205 0.000 0.997 89 L CA -0.549 54.206 54.840 -0.142 0.000 0.818 89 L CB 2.083 44.162 42.059 0.034 0.000 1.310 89 L HN 0.640 nan 8.230 nan 0.000 0.416 90 F N 0.973 120.957 119.950 0.056 0.000 2.422 90 F HA 0.357 4.884 4.527 -0.000 0.000 0.333 90 F C 0.678 176.506 175.800 0.046 0.000 1.095 90 F CA -0.696 57.329 58.000 0.042 0.000 1.038 90 F CB 1.129 40.150 39.000 0.035 0.000 1.156 90 F HN 0.544 nan 8.300 nan 0.000 0.483 91 N N 1.140 119.984 118.700 0.240 0.000 2.699 91 N HA -0.150 4.590 4.740 -0.000 0.000 0.256 91 N C -2.678 172.908 175.510 0.127 0.000 0.993 91 N CA 0.168 53.307 53.050 0.149 0.000 0.759 91 N CB -1.498 37.062 38.487 0.122 0.000 0.906 91 N HN 0.263 nan 8.380 nan 0.000 0.541 92 P HA 0.223 nan 4.420 nan 0.000 0.275 92 P C -0.139 177.233 177.300 0.119 0.000 1.227 92 P CA 0.270 63.449 63.100 0.131 0.000 0.781 92 P CB 1.302 33.090 31.700 0.146 0.000 0.906 93 K N 3.058 123.525 120.400 0.111 0.000 2.523 93 K HA 0.418 4.738 4.320 -0.000 0.000 0.257 93 K C -0.943 175.707 176.600 0.084 0.000 0.932 93 K CA -0.818 55.525 56.287 0.093 0.000 0.812 93 K CB 1.770 34.312 32.500 0.071 0.000 1.326 93 K HN 0.332 nan 8.250 nan 0.000 0.433 94 I N 6.804 127.429 120.570 0.091 0.000 2.322 94 I HA 0.115 4.285 4.170 -0.000 0.000 0.292 94 I C 1.417 177.569 176.117 0.058 0.000 1.060 94 I CA -0.185 61.164 61.300 0.082 0.000 1.309 94 I CB 0.615 38.689 38.000 0.122 0.000 1.415 94 I HN 0.637 nan 8.210 nan 0.000 0.492 95 I N 1.912 122.496 120.570 0.024 0.000 3.419 95 I HA 0.221 4.391 4.170 -0.000 0.000 0.286 95 I C 0.674 176.771 176.117 -0.032 0.000 1.268 95 I CA 0.326 61.627 61.300 0.001 0.000 1.414 95 I CB 0.321 38.317 38.000 -0.007 0.000 1.074 95 I HN 0.478 nan 8.210 nan 0.000 0.457 96 S N 0.286 115.963 115.700 -0.038 0.000 2.556 96 S HA 0.499 4.969 4.470 -0.000 0.000 0.280 96 S C -1.369 173.178 174.600 -0.089 0.000 1.141 96 S CA -0.660 57.468 58.200 -0.121 0.000 0.883 96 S CB 0.921 64.052 63.200 -0.115 0.000 1.103 96 S HN 0.694 nan 8.310 nan 0.000 0.453 97 H N -0.098 118.865 119.070 -0.180 0.000 2.930 97 H HA 0.768 5.324 4.556 -0.000 0.000 0.371 97 H C -0.159 175.021 175.328 -0.247 0.000 1.169 97 H CA -0.447 55.464 56.048 -0.228 0.000 1.157 97 H CB 0.783 30.291 29.762 -0.423 0.000 1.789 97 H HN 0.549 nan 8.280 nan 0.000 0.547 98 S N 0.833 116.545 115.700 0.020 0.000 2.580 98 S HA 0.068 4.538 4.470 -0.000 0.000 0.266 98 S C 0.923 175.579 174.600 0.093 0.000 1.354 98 S CA -0.143 58.070 58.200 0.023 0.000 1.008 98 S CB 0.947 64.191 63.200 0.074 0.000 0.898 98 S HN 0.522 nan 8.310 nan 0.000 0.555 99 V N 0.558 120.507 119.914 0.058 0.000 2.488 99 V HA 0.033 4.153 4.120 -0.000 0.000 0.246 99 V C 1.493 177.701 176.094 0.190 0.000 1.046 99 V CA 1.409 63.775 62.300 0.110 0.000 1.053 99 V CB -1.039 30.814 31.823 0.050 0.000 0.679 99 V HN 0.963 nan 8.190 nan 0.000 0.458 100 E N 1.065 121.349 120.200 0.139 0.000 2.413 100 E HA 0.123 4.473 4.350 -0.000 0.000 0.263 100 E C 0.003 176.708 176.600 0.174 0.000 1.015 100 E CA -0.039 56.437 56.400 0.127 0.000 0.916 100 E CB 0.521 30.266 29.700 0.075 0.000 0.947 100 E HN 0.388 nan 8.360 nan 0.000 0.440 101 R N 1.546 122.125 120.500 0.132 0.000 2.919 101 R HA 0.515 4.855 4.340 -0.000 0.000 0.260 101 R C -0.508 175.829 176.300 0.061 0.000 1.067 101 R CA -0.712 55.447 56.100 0.098 0.000 1.003 101 R CB 2.207 32.542 30.300 0.058 0.000 1.192 101 R HN 0.526 nan 8.270 nan 0.000 0.488 102 T N -0.161 114.412 114.554 0.032 0.000 2.754 102 T HA 0.686 5.036 4.350 -0.000 0.000 0.296 102 T C -2.083 172.628 174.700 0.019 0.000 1.205 102 T CA -0.652 61.399 62.100 -0.081 0.000 1.009 102 T CB 1.284 70.065 68.868 -0.145 0.000 1.368 102 T HN 0.578 nan 8.240 nan 0.000 0.509 103 Y N -0.858 119.367 120.300 -0.124 0.000 2.638 103 Y HA 0.599 5.149 4.550 -0.000 0.000 0.334 103 Y C -1.987 173.843 175.900 -0.117 0.000 1.182 103 Y CA -1.471 56.557 58.100 -0.120 0.000 1.102 103 Y CB 0.302 38.672 38.460 -0.150 0.000 1.343 103 Y HN 0.584 nan 8.280 nan 0.000 0.463 104 L N 3.400 124.679 121.223 0.093 0.000 2.360 104 L HA 0.265 4.605 4.340 -0.000 0.000 0.276 104 L C 1.262 178.248 176.870 0.193 0.000 1.121 104 L CA 0.098 54.973 54.840 0.059 0.000 0.845 104 L CB 1.254 43.348 42.059 0.058 0.000 1.143 104 L HN 0.850 nan 8.230 nan 0.000 0.452 105 Q N 2.460 122.337 119.800 0.127 0.000 2.291 105 Q HA -0.098 4.242 4.340 -0.000 0.000 0.205 105 Q C 1.698 177.895 176.000 0.329 0.000 0.970 105 Q CA 1.195 57.156 55.803 0.262 0.000 0.876 105 Q CB 0.057 28.887 28.738 0.154 0.000 0.935 105 Q HN 0.979 nan 8.270 nan 0.000 0.455 106 G N -0.344 108.578 108.800 0.204 0.000 3.141 106 G HA2 0.366 4.325 3.960 -0.000 0.000 0.218 106 G HA3 0.366 4.325 3.960 -0.000 0.000 0.218 106 G C 0.543 175.557 174.900 0.191 0.000 1.170 106 G CA 0.224 45.429 45.100 0.176 0.000 0.769 106 G HN 0.477 nan 8.290 nan 0.000 0.546 107 G N -0.201 108.744 108.800 0.242 0.000 2.642 107 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.231 107 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.231 107 G C -0.587 174.355 174.900 0.070 0.000 1.338 107 G CA -0.284 44.941 45.100 0.208 0.000 0.883 107 G HN 0.486 nan 8.290 nan 0.000 0.570 108 E N -0.907 119.267 120.200 -0.044 0.000 2.343 108 E HA 0.606 4.956 4.350 -0.000 0.000 0.270 108 E C 0.265 176.481 176.600 -0.638 0.000 0.895 108 E CA -0.383 55.838 56.400 -0.299 0.000 0.767 108 E CB 2.011 31.531 29.700 -0.300 0.000 1.248 108 E HN 0.962 nan 8.360 nan 0.000 0.440 109 G N 0.021 108.521 108.800 -0.500 0.000 2.537 109 G HA2 0.567 4.527 3.960 -0.000 0.000 0.308 109 G HA3 0.567 4.527 3.960 -0.000 0.000 0.308 109 G C -1.425 173.303 174.900 -0.285 0.000 1.237 109 G CA -0.407 44.467 45.100 -0.376 0.000 0.968 109 G HN 0.542 nan 8.290 nan 0.000 0.481 110 C N 1.609 120.914 119.300 0.009 0.000 2.686 110 C HA 0.483 4.943 4.460 -0.000 0.000 0.318 110 C C 1.267 176.385 174.990 0.213 0.000 1.160 110 C CA -0.612 58.545 59.018 0.232 0.000 1.396 110 C CB 0.723 28.794 27.740 0.551 0.000 1.924 110 C HN 0.659 nan 8.230 nan 0.000 0.471 111 L N 3.508 124.841 121.223 0.183 0.000 2.265 111 L HA 0.005 4.345 4.340 -0.000 0.000 0.215 111 L C 2.385 179.339 176.870 0.140 0.000 1.117 111 L CA 1.791 56.718 54.840 0.144 0.000 0.782 111 L CB -0.224 41.915 42.059 0.134 0.000 0.914 111 L HN 0.813 nan 8.230 nan 0.000 0.441 112 S N -1.858 113.946 115.700 0.174 0.000 2.593 112 S HA 0.151 4.621 4.470 -0.000 0.000 0.217 112 S C 0.502 175.218 174.600 0.193 0.000 0.966 112 S CA -0.066 58.223 58.200 0.149 0.000 0.914 112 S CB 0.267 63.548 63.200 0.134 0.000 0.776 112 S HN 0.041 nan 8.310 nan 0.000 0.523 113 V N 3.019 123.083 119.914 0.249 0.000 2.304 113 V HA 0.259 4.379 4.120 -0.000 0.000 0.278 113 V C -0.473 175.736 176.094 0.193 0.000 1.018 113 V CA -0.765 61.693 62.300 0.264 0.000 0.814 113 V CB 1.364 33.457 31.823 0.450 0.000 1.021 113 V HN 0.173 nan 8.190 nan 0.000 0.440 114 D N 6.207 126.686 120.400 0.132 0.000 3.008 114 D HA 0.156 4.796 4.640 -0.000 0.000 0.242 114 D C 0.652 177.004 176.300 0.086 0.000 1.222 114 D CA 0.271 54.330 54.000 0.098 0.000 0.883 114 D CB 0.155 40.998 40.800 0.072 0.000 1.110 114 D HN 0.721 nan 8.370 nan 0.000 0.455 115 R N -1.354 119.213 120.500 0.112 0.000 2.728 115 R HA 0.334 4.674 4.340 -0.000 0.000 0.274 115 R C -1.200 175.181 176.300 0.136 0.000 1.032 115 R CA -0.923 55.231 56.100 0.091 0.000 0.866 115 R CB 1.498 31.827 30.300 0.048 0.000 1.263 115 R HN -0.112 nan 8.270 nan 0.000 0.475 116 E N 1.558 121.824 120.200 0.110 0.000 2.197 116 E HA 0.373 4.723 4.350 -0.000 0.000 0.281 116 E C -1.174 175.513 176.600 0.144 0.000 0.995 116 E CA -0.852 55.632 56.400 0.141 0.000 0.808 116 E CB 1.727 31.487 29.700 0.101 0.000 1.093 116 E HN 0.392 nan 8.360 nan 0.000 0.394 117 V N 6.817 126.877 119.914 0.244 0.000 2.327 117 V HA 0.270 4.390 4.120 -0.000 0.000 0.272 117 V C -2.235 173.993 176.094 0.223 0.000 1.019 117 V CA -1.570 60.843 62.300 0.187 0.000 0.814 117 V CB 0.731 32.653 31.823 0.164 0.000 1.040 117 V HN 0.753 nan 8.190 nan 0.000 0.440 118 P HA 0.520 nan 4.420 nan 0.000 0.269 118 P C 0.349 177.625 177.300 -0.040 0.000 1.215 118 P CA 0.641 63.825 63.100 0.140 0.000 0.780 118 P CB 0.709 32.532 31.700 0.204 0.000 0.898 119 G N 0.094 108.850 108.800 -0.073 0.000 2.402 119 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.666 119 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.666 119 G C -1.444 173.475 174.900 0.031 0.000 1.402 119 G CA -1.016 43.859 45.100 -0.375 0.000 0.920 119 G HN 0.330 nan 8.290 nan 0.000 0.651 120 Y N -0.505 119.751 120.300 -0.073 0.000 2.497 120 Y HA 0.358 4.908 4.550 -0.000 0.000 0.334 120 Y C 1.080 176.975 175.900 -0.008 0.000 1.199 120 Y CA -0.762 57.313 58.100 -0.042 0.000 1.425 120 Y CB 1.291 39.536 38.460 -0.359 0.000 1.291 120 Y HN 0.293 nan 8.280 nan 0.000 0.562 121 V N 5.534 125.594 119.914 0.244 0.000 2.257 121 V HA 0.192 4.312 4.120 -0.000 0.000 0.269 121 V C -2.299 173.845 176.094 0.083 0.000 1.040 121 V CA -2.272 60.140 62.300 0.187 0.000 0.813 121 V CB 0.602 32.578 31.823 0.254 0.000 1.065 121 V HN 0.579 nan 8.190 nan 0.000 0.457 122 P HA 0.196 nan 4.420 nan 0.000 0.264 122 P C -0.317 176.832 177.300 -0.250 0.000 1.193 122 P CA 0.236 63.293 63.100 -0.071 0.000 0.763 122 P CB 0.472 32.111 31.700 -0.100 0.000 0.810 123 R N 2.564 122.935 120.500 -0.216 0.000 2.771 123 R HA 0.367 4.707 4.340 -0.000 0.000 0.274 123 R C -0.507 175.600 176.300 -0.322 0.000 0.987 123 R CA -1.001 54.889 56.100 -0.351 0.000 0.908 123 R CB 0.808 31.014 30.300 -0.156 0.000 1.213 123 R HN 0.456 nan 8.270 nan 0.000 0.468 124 Y N 0.417 120.666 120.300 -0.084 0.000 2.425 124 Y HA -0.025 4.525 4.550 -0.000 0.000 0.331 124 Y C 1.885 177.774 175.900 -0.019 0.000 1.157 124 Y CA 0.271 58.347 58.100 -0.040 0.000 1.372 124 Y CB 0.626 39.056 38.460 -0.051 0.000 1.253 124 Y HN 0.547 nan 8.280 nan 0.000 0.536 125 T N 2.528 117.168 114.554 0.143 0.000 2.788 125 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 125 T C 0.552 175.277 174.700 0.043 0.000 1.044 125 T CA 1.212 63.344 62.100 0.054 0.000 1.139 125 T CB -0.110 68.779 68.868 0.036 0.000 0.867 125 T HN 0.476 nan 8.240 nan 0.000 0.454 126 R N 0.597 121.143 120.500 0.076 0.000 2.686 126 R HA 0.708 5.048 4.340 -0.000 0.000 0.283 126 R C -0.915 175.419 176.300 0.056 0.000 0.978 126 R CA -0.666 55.454 56.100 0.034 0.000 0.897 126 R CB 2.115 32.422 30.300 0.012 0.000 1.192 126 R HN 0.313 nan 8.270 nan 0.000 0.457 127 I N -2.240 118.335 120.570 0.007 0.000 2.894 127 I HA 0.572 4.742 4.170 -0.000 0.000 0.302 127 I C -0.964 175.118 176.117 -0.058 0.000 1.188 127 I CA -0.763 60.543 61.300 0.011 0.000 1.014 127 I CB 2.874 40.899 38.000 0.041 0.000 1.242 127 I HN 0.303 nan 8.210 nan 0.000 0.430 128 T N 3.867 118.392 114.554 -0.047 0.000 2.786 128 T HA 0.593 4.943 4.350 -0.000 0.000 0.283 128 T C -0.426 174.236 174.700 -0.063 0.000 0.992 128 T CA -0.429 61.629 62.100 -0.070 0.000 0.954 128 T CB 1.636 70.473 68.868 -0.053 0.000 0.934 128 T HN 0.413 nan 8.240 nan 0.000 0.440 129 V N 3.815 123.664 119.914 -0.108 0.000 2.513 129 V HA 0.579 4.699 4.120 -0.000 0.000 0.299 129 V C -0.040 176.031 176.094 -0.039 0.000 1.035 129 V CA -0.878 61.383 62.300 -0.066 0.000 0.889 129 V CB 2.025 33.775 31.823 -0.122 0.000 0.988 129 V HN 0.699 nan 8.190 nan 0.000 0.440 130 K N 2.649 123.056 120.400 0.011 0.000 2.324 130 K HA 0.875 5.195 4.320 -0.000 0.000 0.253 130 K C -0.695 175.939 176.600 0.057 0.000 0.932 130 K CA -0.147 56.153 56.287 0.022 0.000 0.799 130 K CB 1.952 34.465 32.500 0.021 0.000 1.154 130 K HN 0.962 nan 8.250 nan 0.000 0.425 131 A N 1.713 124.573 122.820 0.066 0.000 2.467 131 A HA 0.575 4.895 4.320 -0.000 0.000 0.301 131 A C -1.472 176.179 177.584 0.111 0.000 1.126 131 A CA -0.781 51.317 52.037 0.100 0.000 0.632 131 A CB 1.622 20.695 19.000 0.121 0.000 1.331 131 A HN 0.518 nan 8.150 nan 0.000 0.482 132 T N 1.273 115.923 114.554 0.160 0.000 2.809 132 T HA 0.573 4.923 4.350 -0.000 0.000 0.284 132 T C 0.158 174.997 174.700 0.231 0.000 0.992 132 T CA 0.018 62.231 62.100 0.188 0.000 0.957 132 T CB 1.303 70.295 68.868 0.207 0.000 0.942 132 T HN 0.945 nan 8.240 nan 0.000 0.439 133 S N 1.975 117.779 115.700 0.173 0.000 2.580 133 S HA 0.214 4.684 4.470 -0.000 0.000 0.266 133 S C 1.598 176.299 174.600 0.167 0.000 1.354 133 S CA -0.597 57.685 58.200 0.137 0.000 1.008 133 S CB 0.073 63.352 63.200 0.130 0.000 0.898 133 S HN 0.729 nan 8.310 nan 0.000 0.555 134 I N 2.966 123.558 120.570 0.037 0.000 2.567 134 I HA -0.167 4.003 4.170 -0.000 0.000 0.257 134 I C 1.450 177.676 176.117 0.181 0.000 1.184 134 I CA 1.462 62.803 61.300 0.067 0.000 1.451 134 I CB -0.299 37.661 38.000 -0.066 0.000 1.089 134 I HN 0.725 nan 8.210 nan 0.000 0.441 135 N N 0.624 119.400 118.700 0.126 0.000 2.571 135 N HA 0.024 4.764 4.740 -0.000 0.000 0.189 135 N C 1.217 176.796 175.510 0.115 0.000 1.154 135 N CA 0.644 53.757 53.050 0.106 0.000 0.907 135 N CB 0.224 38.758 38.487 0.079 0.000 0.977 135 N HN 0.577 nan 8.380 nan 0.000 0.449 136 G N 1.368 110.263 108.800 0.159 0.000 2.194 136 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.236 136 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.236 136 G C -0.133 174.828 174.900 0.101 0.000 0.987 136 G CA 0.132 45.309 45.100 0.127 0.000 0.635 136 G HN 0.570 nan 8.290 nan 0.000 0.520 137 E N 1.016 121.276 120.200 0.100 0.000 2.266 137 E HA 0.631 4.981 4.350 -0.000 0.000 0.277 137 E C -0.226 176.427 176.600 0.089 0.000 1.018 137 E CA -0.830 55.618 56.400 0.080 0.000 0.840 137 E CB 1.409 31.151 29.700 0.069 0.000 1.082 137 E HN 0.438 nan 8.360 nan 0.000 0.395 138 E N 1.224 121.466 120.200 0.070 0.000 2.366 138 E HA 0.245 4.595 4.350 -0.000 0.000 0.266 138 E C -0.224 176.412 176.600 0.060 0.000 1.051 138 E CA -0.516 55.924 56.400 0.068 0.000 0.884 138 E CB 1.586 31.316 29.700 0.050 0.000 1.006 138 E HN 0.473 nan 8.360 nan 0.000 0.417 139 V N -0.511 119.437 119.914 0.057 0.000 2.962 139 V HA 0.584 4.704 4.120 -0.000 0.000 0.313 139 V C -0.796 175.305 176.094 0.013 0.000 1.099 139 V CA -1.051 61.272 62.300 0.040 0.000 0.971 139 V CB 1.951 33.803 31.823 0.049 0.000 1.028 139 V HN 0.623 nan 8.190 nan 0.000 0.430 140 K N 3.385 123.783 120.400 -0.004 0.000 2.572 140 K HA 0.687 5.007 4.320 -0.000 0.000 0.244 140 K C -1.632 174.937 176.600 -0.052 0.000 0.965 140 K CA -0.577 55.694 56.287 -0.025 0.000 0.943 140 K CB 1.257 33.749 32.500 -0.013 0.000 1.154 140 K HN 0.870 nan 8.250 nan 0.000 0.447 141 L N 4.069 125.227 121.223 -0.108 0.000 2.317 141 L HA 0.563 4.903 4.340 -0.000 0.000 0.281 141 L C 0.038 176.808 176.870 -0.166 0.000 1.024 141 L CA -0.958 53.787 54.840 -0.159 0.000 0.810 141 L CB 1.705 43.571 42.059 -0.323 0.000 1.240 141 L HN 0.439 nan 8.230 nan 0.000 0.427 142 R N 4.120 124.552 120.500 -0.113 0.000 2.288 142 R HA 0.651 4.991 4.340 -0.000 0.000 0.326 142 R C -1.208 175.026 176.300 -0.109 0.000 0.959 142 R CA -0.542 55.498 56.100 -0.099 0.000 0.834 142 R CB 1.286 31.556 30.300 -0.049 0.000 1.157 142 R HN 0.482 nan 8.270 nan 0.000 0.470 143 L N 2.931 124.050 121.223 -0.173 0.000 2.319 143 L HA 0.628 4.968 4.340 -0.000 0.000 0.267 143 L C -0.177 176.613 176.870 -0.134 0.000 1.011 143 L CA -0.815 53.904 54.840 -0.202 0.000 0.818 143 L CB 1.770 43.602 42.059 -0.378 0.000 1.316 143 L HN 0.546 nan 8.230 nan 0.000 0.432 144 K N -0.007 120.311 120.400 -0.138 0.000 2.522 144 K HA 0.847 5.167 4.320 -0.000 0.000 0.275 144 K C 0.156 176.689 176.600 -0.111 0.000 1.006 144 K CA -0.293 55.941 56.287 -0.087 0.000 0.890 144 K CB 1.679 34.150 32.500 -0.050 0.000 1.475 144 K HN 0.662 nan 8.250 nan 0.000 0.441 145 G N 0.870 109.623 108.800 -0.078 0.000 2.582 145 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.288 145 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.288 145 G C 0.529 175.374 174.900 -0.091 0.000 1.247 145 G CA 0.538 45.587 45.100 -0.084 0.000 0.972 145 G HN 0.748 nan 8.290 nan 0.000 0.557 146 L N 2.453 123.621 121.223 -0.092 0.000 2.043 146 L HA 0.054 4.394 4.340 -0.000 0.000 0.212 146 L C 0.510 177.328 176.870 -0.087 0.000 1.075 146 L CA 3.434 58.228 54.840 -0.076 0.000 0.752 146 L CB -1.355 40.669 42.059 -0.058 0.000 0.891 146 L HN 0.436 nan 8.230 nan 0.000 0.432 147 P HA -0.139 nan 4.420 nan 0.000 0.215 147 P C 1.557 178.860 177.300 0.004 0.000 1.153 147 P CA 1.977 64.955 63.100 -0.203 0.000 0.853 147 P CB -0.170 31.052 31.700 -0.797 0.000 0.788 148 A N -0.847 121.923 122.820 -0.084 0.000 1.933 148 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 148 A C 2.192 179.820 177.584 0.073 0.000 1.175 148 A CA 1.353 53.379 52.037 -0.018 0.000 0.628 148 A CB -1.581 17.392 19.000 -0.046 0.000 0.814 148 A HN 0.108 nan 8.150 nan 0.000 0.444 149 I N -0.464 120.125 120.570 0.033 0.000 2.179 149 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 149 I C 2.336 178.507 176.117 0.090 0.000 1.088 149 I CA 1.176 62.499 61.300 0.038 0.000 1.357 149 I CB -0.329 37.672 38.000 0.002 0.000 1.051 149 I HN 0.155 nan 8.210 nan 0.000 0.409 150 V N 0.499 120.465 119.914 0.087 0.000 2.343 150 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 150 V C 2.271 178.438 176.094 0.122 0.000 1.051 150 V CA 1.919 64.261 62.300 0.070 0.000 1.036 150 V CB -0.728 31.112 31.823 0.028 0.000 0.654 150 V HN 0.224 nan 8.190 nan 0.000 0.451 151 F N 0.464 120.434 119.950 0.034 0.000 2.134 151 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 151 F C 2.643 178.485 175.800 0.070 0.000 1.097 151 F CA 1.842 59.873 58.000 0.052 0.000 1.264 151 F CB -0.490 38.522 39.000 0.020 0.000 1.001 151 F HN 0.159 nan 8.300 nan 0.000 0.479 152 Q N -1.414 118.528 119.800 0.238 0.000 2.124 152 Q HA -0.260 4.080 4.340 -0.000 0.000 0.202 152 Q C 2.015 178.082 176.000 0.112 0.000 0.977 152 Q CA 1.834 57.720 55.803 0.138 0.000 0.850 152 Q CB -0.471 28.300 28.738 0.056 0.000 0.901 152 Q HN 0.560 nan 8.270 nan 0.000 0.429 153 H N 0.587 119.674 119.070 0.029 0.000 2.321 153 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 153 H C 1.805 177.140 175.328 0.010 0.000 1.087 153 H CA 1.530 57.580 56.048 0.003 0.000 1.319 153 H CB 0.405 30.176 29.762 0.014 0.000 1.379 153 H HN 0.105 nan 8.280 nan 0.000 0.501 154 E N 0.482 120.838 120.200 0.261 0.000 2.072 154 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 154 E C 2.481 179.167 176.600 0.144 0.000 0.985 154 E CA 0.946 57.485 56.400 0.232 0.000 0.801 154 E CB -0.148 29.593 29.700 0.068 0.000 0.750 154 E HN 0.629 nan 8.360 nan 0.000 0.452 155 I N 1.401 122.033 120.570 0.104 0.000 2.394 155 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 155 I C 1.720 177.876 176.117 0.065 0.000 1.136 155 I CA 0.807 62.165 61.300 0.097 0.000 1.425 155 I CB -0.136 37.939 38.000 0.125 0.000 1.079 155 I HN -0.071 nan 8.210 nan 0.000 0.425 156 D N 0.156 120.563 120.400 0.012 0.000 2.117 156 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 156 D C 2.112 178.364 176.300 -0.079 0.000 0.987 156 D CA 1.250 55.217 54.000 -0.056 0.000 0.829 156 D CB -0.287 40.431 40.800 -0.135 0.000 0.961 156 D HN 0.339 nan 8.370 nan 0.000 0.460 157 H N 0.140 119.178 119.070 -0.052 0.000 2.422 157 H HA -0.032 4.524 4.556 -0.000 0.000 0.298 157 H C 2.184 177.499 175.328 -0.022 0.000 1.098 157 H CA 0.663 56.681 56.048 -0.049 0.000 1.315 157 H CB -0.176 29.573 29.762 -0.022 0.000 1.382 157 H HN 0.222 nan 8.280 nan 0.000 0.523 158 L N 0.309 121.605 121.223 0.122 0.000 2.376 158 L HA -0.083 4.257 4.340 -0.000 0.000 0.219 158 L C 0.895 177.795 176.870 0.050 0.000 1.133 158 L CA 0.615 55.501 54.840 0.077 0.000 0.816 158 L CB -0.111 41.992 42.059 0.073 0.000 0.933 158 L HN 0.168 nan 8.230 nan 0.000 0.449 159 N N 0.195 118.917 118.700 0.036 0.000 2.238 159 N HA 0.125 4.865 4.740 -0.000 0.000 0.222 159 N C 1.054 176.561 175.510 -0.006 0.000 1.133 159 N CA 0.723 53.784 53.050 0.017 0.000 0.854 159 N CB 1.099 39.597 38.487 0.019 0.000 1.041 159 N HN 0.266 nan 8.380 nan 0.000 0.510 160 G N 0.481 109.279 108.800 -0.002 0.000 2.221 160 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.265 160 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.265 160 G C -0.247 174.603 174.900 -0.084 0.000 1.041 160 G CA 0.244 45.330 45.100 -0.023 0.000 0.807 160 G HN 0.186 nan 8.290 nan 0.000 0.502 161 V N 1.525 121.362 119.914 -0.129 0.000 2.513 161 V HA 0.744 4.864 4.120 -0.000 0.000 0.299 161 V C 0.413 176.276 176.094 -0.384 0.000 1.035 161 V CA -0.919 61.237 62.300 -0.240 0.000 0.889 161 V CB 1.761 33.472 31.823 -0.188 0.000 0.988 161 V HN 0.316 nan 8.190 nan 0.000 0.440 162 M N 3.764 123.043 119.600 -0.535 0.000 2.537 162 M HA 0.385 4.865 4.480 -0.000 0.000 0.324 162 M C 0.932 176.796 176.300 -0.727 0.000 1.187 162 M CA -0.760 54.102 55.300 -0.729 0.000 0.993 162 M CB 1.367 33.306 32.600 -1.103 0.000 1.666 162 M HN 0.760 nan 8.290 nan 0.000 0.461 163 F N 1.725 121.341 119.950 -0.557 0.000 2.126 163 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 163 F C 1.832 177.564 175.800 -0.113 0.000 1.096 163 F CA 1.635 59.514 58.000 -0.202 0.000 1.255 163 F CB -1.431 37.570 39.000 0.003 0.000 0.997 163 F HN 0.649 nan 8.300 nan 0.000 0.479 164 Y N -0.174 119.487 120.300 -1.066 0.000 2.574 164 Y HA 0.026 4.576 4.550 -0.000 0.000 0.294 164 Y C 1.365 177.040 175.900 -0.376 0.000 1.142 164 Y CA 0.497 58.175 58.100 -0.704 0.000 1.314 164 Y CB -1.489 36.476 38.460 -0.825 0.000 0.991 164 Y HN 0.056 nan 8.280 nan 0.000 0.555 165 D N -0.010 120.102 120.400 -0.479 0.000 2.264 165 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 165 D C 1.486 177.582 176.300 -0.340 0.000 0.966 165 D CA 1.242 55.007 54.000 -0.391 0.000 0.864 165 D CB -0.313 40.147 40.800 -0.566 0.000 0.933 165 D HN 0.633 nan 8.370 nan 0.000 0.499 166 H N -0.335 118.674 119.070 -0.102 0.000 2.563 166 H HA 0.198 4.754 4.556 -0.000 0.000 0.264 166 H C 0.940 176.243 175.328 -0.042 0.000 0.957 166 H CA -0.098 55.911 56.048 -0.065 0.000 1.173 166 H CB 0.905 30.633 29.762 -0.057 0.000 1.420 166 H HN 0.159 nan 8.280 nan 0.000 0.551 167 I N 2.330 122.938 120.570 0.063 0.000 2.692 167 I HA -0.106 4.064 4.170 -0.000 0.000 0.284 167 I C 1.023 177.111 176.117 -0.050 0.000 1.159 167 I CA -0.102 61.202 61.300 0.007 0.000 1.423 167 I CB 0.369 38.363 38.000 -0.010 0.000 1.380 167 I HN 0.082 nan 8.210 nan 0.000 0.580 168 N N 4.326 122.971 118.700 -0.091 0.000 2.329 168 N HA -0.088 4.652 4.740 -0.000 0.000 0.237 168 N C -0.689 174.759 175.510 -0.103 0.000 1.258 168 N CA 0.303 53.294 53.050 -0.098 0.000 0.866 168 N CB 0.481 38.888 38.487 -0.134 0.000 1.102 168 N HN 0.355 nan 8.380 nan 0.000 0.440 169 K N 2.669 123.023 120.400 -0.077 0.000 2.219 169 K HA 0.132 4.452 4.320 -0.000 0.000 0.280 169 K C -0.574 175.982 176.600 -0.074 0.000 1.104 169 K CA -0.050 56.195 56.287 -0.070 0.000 0.925 169 K CB 0.673 33.144 32.500 -0.049 0.000 1.261 169 K HN 0.549 nan 8.250 nan 0.000 0.445 170 E N 1.196 121.342 120.200 -0.090 0.000 3.181 170 E HA -0.269 4.080 4.350 -0.000 0.000 0.293 170 E C -0.961 175.585 176.600 -0.090 0.000 0.936 170 E CA 0.773 57.124 56.400 -0.081 0.000 0.975 170 E CB -1.768 27.899 29.700 -0.054 0.000 1.496 170 E HN 0.754 nan 8.360 nan 0.000 0.429 171 N N -1.604 117.014 118.700 -0.136 0.000 2.926 171 N HA 0.119 4.859 4.740 -0.000 0.000 0.201 171 N C -2.529 172.808 175.510 -0.288 0.000 1.419 171 N CA -0.851 52.108 53.050 -0.152 0.000 0.838 171 N CB 0.693 39.129 38.487 -0.086 0.000 1.534 171 N HN -0.190 nan 8.380 nan 0.000 0.569 172 P HA -0.079 nan 4.420 nan 0.000 0.220 172 P C -0.115 176.523 177.300 -1.105 0.000 1.144 172 P CA 1.261 63.878 63.100 -0.805 0.000 0.800 172 P CB -0.016 31.036 31.700 -1.080 0.000 0.772 173 F N -1.696 117.990 119.950 -0.440 0.000 2.837 173 F HA 0.417 4.944 4.527 -0.000 0.000 0.298 173 F C 0.996 176.540 175.800 -0.426 0.000 1.161 173 F CA -0.933 56.610 58.000 -0.761 0.000 1.353 173 F CB -0.198 38.503 39.000 -0.499 0.000 0.951 173 F HN -0.215 nan 8.300 nan 0.000 0.508 174 A N 0.972 123.691 122.820 -0.169 0.000 2.331 174 A HA 0.715 5.035 4.320 -0.000 0.000 0.283 174 A C 0.374 178.020 177.584 0.102 0.000 1.142 174 A CA -0.463 51.572 52.037 -0.002 0.000 0.812 174 A CB 0.251 19.235 19.000 -0.027 0.000 1.074 174 A HN 0.335 nan 8.150 nan 0.000 0.497 175 A N 4.423 127.337 122.820 0.156 0.000 2.438 175 A HA 0.523 4.843 4.320 -0.000 0.000 0.280 175 A C -2.137 175.493 177.584 0.077 0.000 1.160 175 A CA -1.007 51.123 52.037 0.155 0.000 0.821 175 A CB -0.847 18.253 19.000 0.166 0.000 1.101 175 A HN 0.642 nan 8.150 nan 0.000 0.515 176 P HA 0.075 nan 4.420 nan 0.000 0.266 176 P C -0.459 176.882 177.300 0.068 0.000 1.195 176 P CA 0.015 63.133 63.100 0.030 0.000 0.768 176 P CB 0.439 32.140 31.700 0.001 0.000 0.838 177 D N 2.104 122.539 120.400 0.058 0.000 2.488 177 D HA -0.007 4.633 4.640 -0.000 0.000 0.238 177 D C 0.396 176.742 176.300 0.076 0.000 1.138 177 D CA 0.971 55.009 54.000 0.063 0.000 0.873 177 D CB -0.205 40.627 40.800 0.054 0.000 1.183 177 D HN 0.452 nan 8.370 nan 0.000 0.458 178 D N 0.950 121.394 120.400 0.073 0.000 3.082 178 D HA -0.198 4.442 4.640 -0.000 0.000 0.234 178 D C -1.041 175.313 176.300 0.089 0.000 1.159 178 D CA 1.089 55.133 54.000 0.074 0.000 0.875 178 D CB -0.741 40.102 40.800 0.072 0.000 0.946 178 D HN 0.373 nan 8.370 nan 0.000 0.411 179 S N 0.302 116.060 115.700 0.098 0.000 2.661 179 S HA 0.833 5.303 4.470 -0.000 0.000 0.268 179 S C -1.187 173.469 174.600 0.092 0.000 1.162 179 S CA -0.621 57.649 58.200 0.117 0.000 0.817 179 S CB 2.340 65.668 63.200 0.213 0.000 1.141 179 S HN 0.648 nan 8.310 nan 0.000 0.477 180 K N -1.059 119.346 120.400 0.008 0.000 2.572 180 K HA 0.543 4.863 4.320 -0.000 0.000 0.263 180 K C -3.663 172.642 176.600 -0.493 0.000 0.932 180 K CA -1.828 54.387 56.287 -0.120 0.000 0.838 180 K CB 1.029 33.478 32.500 -0.084 0.000 1.366 180 K HN 0.376 nan 8.250 nan 0.000 0.425 181 P HA -0.086 nan 4.420 nan 0.000 0.267 181 P C -0.303 176.676 177.300 -0.534 0.000 1.201 181 P CA -0.536 62.016 63.100 -0.913 0.000 0.775 181 P CB 0.297 31.734 31.700 -0.439 0.000 0.854 182 L N 2.571 123.510 121.223 -0.475 0.000 2.578 182 L HA -0.030 4.310 4.340 -0.000 0.000 0.279 182 L C 0.365 177.131 176.870 -0.174 0.000 1.227 182 L CA 1.072 55.756 54.840 -0.261 0.000 0.900 182 L CB -0.611 41.335 42.059 -0.188 0.000 1.144 182 L HN 0.365 nan 8.230 nan 0.000 0.496 183 E N 4.755 124.878 120.200 -0.128 0.000 2.232 183 E HA 0.463 4.813 4.350 -0.000 0.000 0.265 183 E C -0.400 176.164 176.600 -0.060 0.000 1.001 183 E CA -0.960 55.388 56.400 -0.087 0.000 0.870 183 E CB 1.352 31.008 29.700 -0.073 0.000 1.175 183 E HN 0.580 nan 8.360 nan 0.000 0.407 184 R N 0.000 120.474 120.500 -0.043 0.000 2.786 184 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 184 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 184 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 184 R HN 0.000 nan 8.270 nan 0.000 0.535