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 2fak_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.691 174.700 -0.016 0.000 1.109 1 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 1 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 2 T N 3.008 117.556 114.554 -0.009 0.000 2.949 2 T HA 0.697 5.047 4.350 -0.000 0.000 0.300 2 T C -0.490 174.220 174.700 0.017 0.000 0.988 2 T CA -0.644 61.455 62.100 -0.001 0.000 0.993 2 T CB 0.203 69.063 68.868 -0.014 0.000 0.984 2 T HN 0.672 nan 8.240 nan 0.000 0.442 3 I N 1.063 121.653 120.570 0.033 0.000 2.647 3 I HA 0.951 5.121 4.170 -0.000 0.000 0.295 3 I C -0.552 175.604 176.117 0.064 0.000 1.078 3 I CA -1.440 59.891 61.300 0.052 0.000 1.048 3 I CB 2.071 40.111 38.000 0.066 0.000 1.239 3 I HN 0.429 nan 8.210 nan 0.000 0.421 4 V N 1.341 121.299 119.914 0.073 0.000 3.130 4 V HA 1.059 5.179 4.120 -0.000 0.000 0.310 4 V C -0.260 175.892 176.094 0.096 0.000 1.158 4 V CA -0.366 61.987 62.300 0.089 0.000 1.029 4 V CB 1.526 33.408 31.823 0.098 0.000 1.057 4 V HN 1.139 nan 8.190 nan 0.000 0.436 5 G N 0.311 109.176 108.800 0.108 0.000 2.662 5 G HA2 0.687 4.647 3.960 -0.000 0.000 0.302 5 G HA3 0.687 4.647 3.960 -0.000 0.000 0.302 5 G C -1.692 173.299 174.900 0.152 0.000 1.389 5 G CA -0.734 44.431 45.100 0.108 0.000 0.998 5 G HN 1.234 nan 8.290 nan 0.000 0.502 6 V N 2.493 122.515 119.914 0.179 0.000 2.655 6 V HA 0.409 4.529 4.120 -0.000 0.000 0.301 6 V C -0.472 175.793 176.094 0.285 0.000 1.082 6 V CA -1.183 61.281 62.300 0.273 0.000 0.899 6 V CB 2.005 34.004 31.823 0.293 0.000 1.014 6 V HN 0.678 nan 8.190 nan 0.000 0.429 7 K N 4.039 124.635 120.400 0.326 0.000 2.144 7 K HA 0.644 4.964 4.320 -0.000 0.000 0.270 7 K C -0.752 176.045 176.600 0.327 0.000 1.005 7 K CA -0.116 56.316 56.287 0.241 0.000 0.932 7 K CB 1.718 34.389 32.500 0.286 0.000 1.021 7 K HN 0.629 nan 8.250 nan 0.000 0.462 8 F N -0.816 119.206 119.950 0.121 0.000 2.620 8 F HA 0.275 4.802 4.527 -0.000 0.000 0.320 8 F C 0.140 175.962 175.800 0.035 0.000 1.069 8 F CA -1.707 56.329 58.000 0.061 0.000 0.953 8 F CB 0.081 39.096 39.000 0.024 0.000 1.322 8 F HN 0.469 nan 8.300 nan 0.000 0.479 9 N N -0.013 118.829 118.700 0.236 0.000 2.607 9 N HA -0.051 4.689 4.740 -0.000 0.000 0.306 9 N C -2.496 173.005 175.510 -0.015 0.000 1.163 9 N CA -0.597 52.511 53.050 0.097 0.000 1.161 9 N CB -1.362 37.199 38.487 0.123 0.000 1.399 9 N HN 0.448 nan 8.380 nan 0.000 0.525 10 P HA 0.031 nan 4.420 nan 0.000 0.218 10 P C 0.520 177.870 177.300 0.083 0.000 1.473 10 P CA 0.415 63.559 63.100 0.073 0.000 0.957 10 P CB -0.277 31.461 31.700 0.063 0.000 1.772 11 G N -1.107 106.979 108.800 -1.190 0.000 3.262 11 G HA2 0.625 4.585 3.960 -0.000 0.000 0.229 11 G HA3 0.625 4.585 3.960 -0.000 0.000 0.229 11 G C -1.358 172.871 174.900 -1.119 0.000 1.280 11 G CA -0.419 44.043 45.100 -1.063 0.000 0.951 11 G HN 0.172 nan 8.290 nan 0.000 0.589 12 V N -1.411 118.211 119.914 -0.486 0.000 3.049 12 V HA 0.789 4.909 4.120 -0.000 0.000 0.309 12 V C -1.335 174.862 176.094 0.172 0.000 1.148 12 V CA -0.686 61.555 62.300 -0.098 0.000 0.990 12 V CB 1.990 33.766 31.823 -0.079 0.000 1.039 12 V HN 1.118 nan 8.190 nan 0.000 0.430 13 V N 6.720 126.760 119.914 0.211 0.000 2.876 13 V HA 0.782 4.902 4.120 -0.000 0.000 0.312 13 V C -1.032 175.121 176.094 0.097 0.000 1.085 13 V CA -0.373 62.017 62.300 0.150 0.000 0.945 13 V CB 1.947 33.857 31.823 0.144 0.000 1.017 13 V HN 1.040 nan 8.190 nan 0.000 0.428 14 I N 3.625 124.229 120.570 0.056 0.000 2.686 14 I HA 1.023 5.193 4.170 -0.000 0.000 0.295 14 I C -0.574 175.567 176.117 0.040 0.000 1.114 14 I CA -0.712 60.628 61.300 0.068 0.000 1.038 14 I CB 1.935 39.994 38.000 0.099 0.000 1.238 14 I HN 0.866 nan 8.210 nan 0.000 0.420 15 A N 3.753 126.602 122.820 0.047 0.000 2.532 15 A HA 1.055 5.374 4.320 -0.000 0.000 0.290 15 A C -1.010 176.602 177.584 0.047 0.000 1.143 15 A CA -0.291 51.765 52.037 0.032 0.000 0.728 15 A CB 1.885 20.892 19.000 0.012 0.000 1.317 15 A HN 1.667 nan 8.150 nan 0.000 0.414 16 A N 0.457 123.300 122.820 0.039 0.000 2.608 16 A HA 0.665 4.985 4.320 -0.000 0.000 0.292 16 A C -1.221 176.370 177.584 0.013 0.000 1.066 16 A CA -0.134 51.922 52.037 0.032 0.000 0.676 16 A CB 0.844 19.869 19.000 0.042 0.000 1.277 16 A HN 1.139 nan 8.150 nan 0.000 0.413 17 D N -0.407 119.989 120.400 -0.006 0.000 2.423 17 D HA 0.362 5.002 4.640 -0.000 0.000 0.255 17 D C 0.719 177.011 176.300 -0.014 0.000 1.174 17 D CA 0.543 54.523 54.000 -0.033 0.000 1.008 17 D CB 1.047 41.808 40.800 -0.066 0.000 1.101 17 D HN 0.696 nan 8.370 nan 0.000 0.516 18 T N -3.442 111.097 114.554 -0.024 0.000 3.174 18 T HA 0.143 4.493 4.350 -0.000 0.000 0.269 18 T C 0.745 175.443 174.700 -0.004 0.000 1.017 18 T CA -0.673 61.426 62.100 -0.003 0.000 0.899 18 T CB 0.009 68.878 68.868 0.001 0.000 1.077 18 T HN 0.459 nan 8.240 nan 0.000 0.552 19 R N 0.999 121.489 120.500 -0.016 0.000 2.357 19 R HA 0.584 4.924 4.340 -0.000 0.000 0.296 19 R C -0.908 175.394 176.300 0.003 0.000 1.052 19 R CA -0.252 55.841 56.100 -0.012 0.000 0.988 19 R CB 0.798 31.082 30.300 -0.027 0.000 1.025 19 R HN 0.153 nan 8.270 nan 0.000 0.469 20 S N 1.844 117.550 115.700 0.009 0.000 2.532 20 S HA 0.498 4.968 4.470 -0.000 0.000 0.299 20 S C -1.265 173.342 174.600 0.011 0.000 1.105 20 S CA -0.522 57.687 58.200 0.016 0.000 1.018 20 S CB 1.487 64.702 63.200 0.025 0.000 1.021 20 S HN 0.745 nan 8.310 nan 0.000 0.483 21 T N 1.807 116.368 114.554 0.011 0.000 2.909 21 T HA 0.590 4.940 4.350 -0.000 0.000 0.299 21 T C -1.524 173.181 174.700 0.009 0.000 1.073 21 T CA -0.952 61.153 62.100 0.008 0.000 0.999 21 T CB 1.508 70.378 68.868 0.004 0.000 1.098 21 T HN 0.555 nan 8.240 nan 0.000 0.477 22 Q N 2.056 121.861 119.800 0.008 0.000 2.413 22 Q HA 0.555 4.895 4.340 -0.000 0.000 0.258 22 Q C 0.956 176.959 176.000 0.006 0.000 1.037 22 Q CA -0.688 55.119 55.803 0.008 0.000 0.764 22 Q CB 1.334 30.076 28.738 0.008 0.000 1.217 22 Q HN 1.346 nan 8.270 nan 0.000 0.490 23 G N 4.159 112.963 108.800 0.005 0.000 2.583 23 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.292 23 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.292 23 G C -1.690 173.213 174.900 0.004 0.000 1.203 23 G CA 0.022 45.125 45.100 0.004 0.000 0.987 23 G HN 0.609 nan 8.290 nan 0.000 0.554 24 P HA 0.359 nan 4.420 nan 0.000 0.261 24 P C 0.092 177.395 177.300 0.005 0.000 1.352 24 P CA 0.097 63.199 63.100 0.005 0.000 0.891 24 P CB 0.239 31.942 31.700 0.005 0.000 1.383 25 I N 0.640 121.213 120.570 0.005 0.000 2.392 25 I HA 0.183 4.353 4.170 -0.000 0.000 0.295 25 I C 0.434 176.555 176.117 0.006 0.000 0.985 25 I CA -1.155 60.148 61.300 0.006 0.000 1.221 25 I CB 2.135 40.138 38.000 0.005 0.000 1.366 25 I HN -0.316 nan 8.210 nan 0.000 0.467 26 V N 6.300 126.218 119.914 0.006 0.000 2.389 26 V HA 0.253 4.373 4.120 -0.000 0.000 0.264 26 V C 1.169 177.269 176.094 0.009 0.000 1.049 26 V CA -0.058 62.246 62.300 0.007 0.000 0.932 26 V CB 0.785 32.611 31.823 0.006 0.000 1.011 26 V HN 1.003 nan 8.190 nan 0.000 0.475 27 A N 3.850 126.676 122.820 0.010 0.000 1.878 27 A HA 0.066 4.386 4.320 -0.000 0.000 0.213 27 A C 0.968 178.561 177.584 0.016 0.000 1.192 27 A CA 0.776 52.821 52.037 0.013 0.000 0.619 27 A CB 0.039 19.048 19.000 0.014 0.000 0.837 27 A HN 0.683 nan 8.150 nan 0.000 0.446 28 D N -1.025 119.386 120.400 0.018 0.000 2.481 28 D HA 0.378 5.018 4.640 -0.000 0.000 0.246 28 D C 0.164 176.474 176.300 0.017 0.000 1.109 28 D CA -0.343 53.669 54.000 0.021 0.000 0.845 28 D CB 1.300 42.118 40.800 0.030 0.000 1.160 28 D HN 0.116 nan 8.370 nan 0.000 0.534 29 K N 1.894 122.303 120.400 0.015 0.000 2.459 29 K HA 0.069 4.389 4.320 -0.000 0.000 0.193 29 K C 0.574 177.179 176.600 0.008 0.000 1.030 29 K CA 0.255 56.547 56.287 0.009 0.000 1.026 29 K CB 0.281 32.787 32.500 0.010 0.000 0.809 29 K HN 0.308 nan 8.250 nan 0.000 0.504 30 N N 0.948 119.658 118.700 0.018 0.000 2.639 30 N HA 0.048 4.788 4.740 -0.000 0.000 0.265 30 N C -0.745 174.789 175.510 0.039 0.000 1.689 30 N CA -0.447 52.617 53.050 0.022 0.000 0.813 30 N CB 0.421 38.921 38.487 0.022 0.000 1.353 30 N HN 0.142 nan 8.380 nan 0.000 0.510 31 C N 0.111 119.436 119.300 0.042 0.000 2.500 31 C HA 0.867 5.327 4.460 -0.000 0.000 0.367 31 C C 0.972 176.005 174.990 0.071 0.000 1.283 31 C CA -0.492 58.564 59.018 0.063 0.000 2.456 31 C CB 0.316 28.092 27.740 0.061 0.000 2.457 31 C HN 0.471 nan 8.230 nan 0.000 0.632 32 A N 1.716 124.594 122.820 0.097 0.000 2.258 32 A HA 0.551 4.871 4.320 -0.000 0.000 0.316 32 A C 0.587 178.142 177.584 -0.048 0.000 1.279 32 A CA -0.612 51.462 52.037 0.062 0.000 0.876 32 A CB 0.274 19.347 19.000 0.123 0.000 1.170 32 A HN 0.972 nan 8.150 nan 0.000 0.520 33 K N 1.502 121.863 120.400 -0.065 0.000 2.353 33 K HA 0.175 4.495 4.320 -0.000 0.000 0.195 33 K C -0.569 175.928 176.600 -0.172 0.000 1.031 33 K CA 0.011 56.255 56.287 -0.071 0.000 1.079 33 K CB 0.184 32.695 32.500 0.017 0.000 0.857 33 K HN 0.459 nan 8.250 nan 0.000 0.535 34 L N 2.291 123.377 121.223 -0.228 0.000 2.257 34 L HA 0.219 4.559 4.340 -0.000 0.000 0.290 34 L C -0.561 176.098 176.870 -0.352 0.000 1.044 34 L CA 0.012 54.803 54.840 -0.082 0.000 0.810 34 L CB 0.343 42.524 42.059 0.204 0.000 1.193 34 L HN 0.092 nan 8.230 nan 0.000 0.425 35 H N 2.767 121.879 119.070 0.070 0.000 2.717 35 H HA 0.387 4.943 4.556 -0.000 0.000 0.366 35 H C -0.358 174.692 175.328 -0.463 0.000 1.132 35 H CA -0.783 55.154 56.048 -0.185 0.000 1.180 35 H CB 2.108 31.787 29.762 -0.138 0.000 1.678 35 H HN 0.463 nan 8.280 nan 0.000 0.537 36 R N 2.273 122.261 120.500 -0.855 0.000 2.543 36 R HA 0.190 4.530 4.340 -0.000 0.000 0.277 36 R C 0.164 176.126 176.300 -0.564 0.000 1.074 36 R CA 0.069 55.417 56.100 -1.253 0.000 1.076 36 R CB 0.338 29.772 30.300 -1.444 0.000 0.993 36 R HN 0.656 nan 8.270 nan 0.000 0.459 37 I N 1.117 121.420 120.570 -0.445 0.000 3.565 37 I HA 0.036 4.206 4.170 -0.000 0.000 0.287 37 I C 0.250 176.251 176.117 -0.194 0.000 1.193 37 I CA 0.240 61.400 61.300 -0.233 0.000 1.402 37 I CB 0.650 38.569 38.000 -0.135 0.000 1.284 37 I HN 0.751 nan 8.210 nan 0.000 0.454 38 S N -0.908 114.672 115.700 -0.199 0.000 2.671 38 S HA 0.438 4.908 4.470 -0.000 0.000 0.277 38 S C -2.391 172.150 174.600 -0.098 0.000 1.165 38 S CA -1.083 57.055 58.200 -0.104 0.000 0.822 38 S CB 1.421 64.604 63.200 -0.028 0.000 1.150 38 S HN -0.275 nan 8.310 nan 0.000 0.479 39 P HA -0.045 nan 4.420 nan 0.000 0.216 39 P C 0.470 177.941 177.300 0.285 0.000 1.153 39 P CA 1.496 64.666 63.100 0.117 0.000 0.858 39 P CB 0.019 31.785 31.700 0.110 0.000 0.789 40 K N -1.396 119.133 120.400 0.215 0.000 2.455 40 K HA 0.266 4.586 4.320 -0.000 0.000 0.206 40 K C 0.073 176.851 176.600 0.297 0.000 1.027 40 K CA -0.041 56.414 56.287 0.281 0.000 1.113 40 K CB 0.450 33.055 32.500 0.174 0.000 0.850 40 K HN 0.179 nan 8.250 nan 0.000 0.503 41 I N 1.243 121.951 120.570 0.230 0.000 2.466 41 I HA 0.256 4.426 4.170 -0.000 0.000 0.279 41 I C -0.951 175.230 176.117 0.108 0.000 1.033 41 I CA -0.828 60.579 61.300 0.179 0.000 1.123 41 I CB 0.620 38.663 38.000 0.072 0.000 1.237 41 I HN -0.043 nan 8.210 nan 0.000 0.460 42 W N 5.397 126.714 121.300 0.029 0.000 2.390 42 W HA 0.655 5.315 4.660 -0.000 0.000 0.362 42 W C 0.007 176.545 176.519 0.032 0.000 1.206 42 W CA -0.574 56.781 57.345 0.016 0.000 1.355 42 W CB 1.210 30.672 29.460 0.004 0.000 1.278 42 W HN 0.357 nan 8.180 nan 0.000 0.653 43 C N 1.772 121.200 119.300 0.214 0.000 2.686 43 C HA 0.880 5.340 4.460 -0.000 0.000 0.318 43 C C -0.665 174.414 174.990 0.148 0.000 1.160 43 C CA -0.589 58.518 59.018 0.148 0.000 1.396 43 C CB -0.132 27.652 27.740 0.074 0.000 1.924 43 C HN 0.782 nan 8.230 nan 0.000 0.471 44 A N 3.641 126.542 122.820 0.134 0.000 2.318 44 A HA 0.894 5.214 4.320 -0.000 0.000 0.324 44 A C 0.084 177.733 177.584 0.109 0.000 1.170 44 A CA 0.145 52.248 52.037 0.110 0.000 0.810 44 A CB 0.989 20.053 19.000 0.107 0.000 1.198 44 A HN 1.707 nan 8.150 nan 0.000 0.484 45 G N -0.006 108.855 108.800 0.102 0.000 2.453 45 G HA2 0.796 4.756 3.960 -0.000 0.000 0.323 45 G HA3 0.796 4.756 3.960 -0.000 0.000 0.323 45 G C -0.541 174.423 174.900 0.107 0.000 1.198 45 G CA 0.018 45.187 45.100 0.115 0.000 0.959 45 G HN 1.600 nan 8.290 nan 0.000 0.482 46 A N -0.405 122.495 122.820 0.133 0.000 2.556 46 A HA 1.046 5.366 4.320 -0.000 0.000 0.294 46 A C 0.490 178.174 177.584 0.167 0.000 1.091 46 A CA 0.405 52.507 52.037 0.108 0.000 0.704 46 A CB 1.337 20.377 19.000 0.067 0.000 1.300 46 A HN 2.644 nan 8.150 nan 0.000 0.406 47 G N -0.408 108.453 108.800 0.102 0.000 2.601 47 G HA2 0.048 4.008 3.960 -0.000 0.000 0.224 47 G HA3 0.048 4.008 3.960 -0.000 0.000 0.224 47 G C 0.012 174.975 174.900 0.105 0.000 1.171 47 G CA -0.020 45.171 45.100 0.151 0.000 1.009 47 G HN 1.573 nan 8.290 nan 0.000 0.589 48 T N 2.328 116.949 114.554 0.112 0.000 2.776 48 T HA 0.522 4.872 4.350 -0.000 0.000 0.292 48 T C 1.716 176.446 174.700 0.050 0.000 0.921 48 T CA 1.073 63.210 62.100 0.062 0.000 1.038 48 T CB 0.922 69.816 68.868 0.044 0.000 0.910 48 T HN 1.608 nan 8.240 nan 0.000 0.536 49 A N 4.035 126.883 122.820 0.046 0.000 1.915 49 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 49 A C 2.558 180.158 177.584 0.027 0.000 1.198 49 A CA 2.161 54.226 52.037 0.046 0.000 0.647 49 A CB -1.048 17.979 19.000 0.044 0.000 0.825 49 A HN 0.884 nan 8.150 nan 0.000 0.456 50 A N -0.729 122.097 122.820 0.011 0.000 1.933 50 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 50 A C 1.814 179.385 177.584 -0.022 0.000 1.175 50 A CA 1.926 53.957 52.037 -0.010 0.000 0.628 50 A CB -0.537 18.455 19.000 -0.014 0.000 0.814 50 A HN 0.496 nan 8.150 nan 0.000 0.444 51 D N -0.462 119.930 120.400 -0.014 0.000 2.117 51 D HA -0.112 4.527 4.640 -0.000 0.000 0.198 51 D C 2.432 178.719 176.300 -0.022 0.000 0.982 51 D CA 2.166 56.150 54.000 -0.028 0.000 0.828 51 D CB -0.623 40.162 40.800 -0.026 0.000 0.967 51 D HN 0.612 nan 8.370 nan 0.000 0.464 52 T N -0.834 113.725 114.554 0.008 0.000 2.708 52 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 52 T C 1.921 176.623 174.700 0.003 0.000 1.037 52 T CA 1.570 63.684 62.100 0.023 0.000 1.146 52 T CB -0.259 68.652 68.868 0.072 0.000 0.865 52 T HN -0.001 nan 8.240 nan 0.000 0.435 53 E N 2.002 122.198 120.200 -0.007 0.000 2.051 53 E HA 0.031 4.381 4.350 -0.000 0.000 0.192 53 E C 2.365 178.902 176.600 -0.106 0.000 0.991 53 E CA 1.399 57.756 56.400 -0.072 0.000 0.799 53 E CB -0.870 28.780 29.700 -0.082 0.000 0.748 53 E HN 0.626 nan 8.360 nan 0.000 0.449 54 A N 0.073 122.843 122.820 -0.085 0.000 1.933 54 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 54 A C 2.493 180.005 177.584 -0.120 0.000 1.175 54 A CA 1.494 53.473 52.037 -0.097 0.000 0.628 54 A CB -0.765 18.186 19.000 -0.081 0.000 0.814 54 A HN 0.262 nan 8.150 nan 0.000 0.444 55 V N -0.604 119.246 119.914 -0.108 0.000 2.548 55 V HA -0.143 3.977 4.120 -0.000 0.000 0.249 55 V C 2.625 178.634 176.094 -0.141 0.000 1.055 55 V CA 2.525 64.737 62.300 -0.147 0.000 1.065 55 V CB -0.582 31.191 31.823 -0.083 0.000 0.681 55 V HN 0.618 nan 8.190 nan 0.000 0.462 56 T N -0.338 114.154 114.554 -0.103 0.000 2.821 56 T HA -0.210 4.139 4.350 -0.000 0.000 0.267 56 T C 1.774 176.394 174.700 -0.133 0.000 1.046 56 T CA 1.725 63.765 62.100 -0.100 0.000 1.139 56 T CB -0.142 68.685 68.868 -0.068 0.000 0.871 56 T HN 0.588 nan 8.240 nan 0.000 0.454 57 Q N -0.038 119.674 119.800 -0.146 0.000 2.187 57 Q HA 0.079 4.419 4.340 -0.000 0.000 0.199 57 Q C 2.253 178.172 176.000 -0.134 0.000 0.957 57 Q CA 0.629 56.344 55.803 -0.146 0.000 0.857 57 Q CB -0.215 28.435 28.738 -0.146 0.000 0.929 57 Q HN 0.314 nan 8.270 nan 0.000 0.453 58 L N 0.603 121.735 121.223 -0.152 0.000 2.005 58 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 58 L C 1.908 178.683 176.870 -0.157 0.000 1.072 58 L CA 1.605 56.348 54.840 -0.163 0.000 0.744 58 L CB -0.372 41.545 42.059 -0.237 0.000 0.895 58 L HN 0.095 nan 8.230 nan 0.000 0.433 59 I N 0.250 120.714 120.570 -0.176 0.000 2.315 59 I HA -0.137 4.033 4.170 -0.000 0.000 0.248 59 I C 2.496 178.545 176.117 -0.113 0.000 1.117 59 I CA 1.422 62.635 61.300 -0.145 0.000 1.404 59 I CB -1.414 36.502 38.000 -0.140 0.000 1.071 59 I HN 0.346 nan 8.210 nan 0.000 0.419 60 G N -1.103 107.628 108.800 -0.116 0.000 2.418 60 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 60 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 60 G C 1.836 176.686 174.900 -0.084 0.000 1.158 60 G CA 1.092 46.127 45.100 -0.107 0.000 0.771 60 G HN 0.429 nan 8.290 nan 0.000 0.545 61 S N 0.819 116.469 115.700 -0.084 0.000 2.356 61 S HA -0.156 4.314 4.470 -0.000 0.000 0.223 61 S C 2.341 176.916 174.600 -0.041 0.000 1.032 61 S CA 1.696 59.860 58.200 -0.061 0.000 1.005 61 S CB -0.394 62.767 63.200 -0.065 0.000 0.867 61 S HN 0.400 nan 8.310 nan 0.000 0.449 62 N N 1.367 120.037 118.700 -0.051 0.000 2.188 62 N HA -0.014 4.726 4.740 -0.000 0.000 0.184 62 N C 1.735 177.243 175.510 -0.003 0.000 1.018 62 N CA 1.012 54.044 53.050 -0.030 0.000 0.858 62 N CB -0.458 37.998 38.487 -0.052 0.000 0.989 62 N HN 0.372 nan 8.380 nan 0.000 0.426 63 I N 1.741 122.293 120.570 -0.030 0.000 2.226 63 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 63 I C 2.400 178.544 176.117 0.045 0.000 1.100 63 I CA 1.014 62.307 61.300 -0.012 0.000 1.374 63 I CB -0.887 37.084 38.000 -0.049 0.000 1.057 63 I HN 0.289 nan 8.210 nan 0.000 0.413 64 E N 1.040 121.249 120.200 0.016 0.000 2.051 64 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 64 E C 2.442 179.073 176.600 0.053 0.000 0.991 64 E CA 1.087 57.502 56.400 0.026 0.000 0.799 64 E CB -0.059 29.640 29.700 -0.001 0.000 0.748 64 E HN 0.414 nan 8.360 nan 0.000 0.449 65 L N 0.545 121.799 121.223 0.051 0.000 2.083 65 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 65 L C 2.902 179.836 176.870 0.106 0.000 1.083 65 L CA 1.379 56.258 54.840 0.066 0.000 0.752 65 L CB -0.737 41.347 42.059 0.043 0.000 0.899 65 L HN 0.391 nan 8.230 nan 0.000 0.433 66 H N -0.639 118.435 119.070 0.008 0.000 2.326 66 H HA -0.170 4.386 4.556 -0.000 0.000 0.301 66 H C 2.482 177.849 175.328 0.065 0.000 1.081 66 H CA 1.815 57.869 56.048 0.010 0.000 1.334 66 H CB 0.258 30.004 29.762 -0.027 0.000 1.385 66 H HN 0.243 nan 8.280 nan 0.000 0.504 67 S N 0.039 115.843 115.700 0.173 0.000 2.359 67 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 67 S C 2.302 176.933 174.600 0.052 0.000 1.039 67 S CA 1.342 59.608 58.200 0.109 0.000 1.042 67 S CB -0.358 62.898 63.200 0.094 0.000 0.915 67 S HN 0.270 nan 8.310 nan 0.000 0.439 68 L N 0.510 121.768 121.223 0.058 0.000 2.012 68 L HA -0.035 4.304 4.340 -0.000 0.000 0.210 68 L C 2.219 179.114 176.870 0.041 0.000 1.073 68 L CA 1.934 56.799 54.840 0.042 0.000 0.748 68 L CB -1.614 40.473 42.059 0.046 0.000 0.891 68 L HN 0.533 nan 8.230 nan 0.000 0.431 69 Y N 0.399 120.649 120.300 -0.084 0.000 2.242 69 Y HA -0.220 4.329 4.550 -0.000 0.000 0.291 69 Y C 2.550 178.366 175.900 -0.140 0.000 1.137 69 Y CA 1.928 59.962 58.100 -0.110 0.000 1.181 69 Y CB -0.183 38.199 38.460 -0.130 0.000 0.989 69 Y HN 0.372 nan 8.280 nan 0.000 0.527 70 T N -4.400 110.183 114.554 0.049 0.000 3.060 70 T HA 0.135 4.485 4.350 -0.000 0.000 0.249 70 T C 0.918 175.604 174.700 -0.024 0.000 1.079 70 T CA 0.519 62.610 62.100 -0.014 0.000 1.013 70 T CB -0.381 68.416 68.868 -0.118 0.000 0.975 70 T HN 0.199 nan 8.240 nan 0.000 0.518 71 S N 0.832 116.521 115.700 -0.019 0.000 3.587 71 S HA -0.153 4.317 4.470 -0.000 0.000 0.337 71 S C 0.159 174.765 174.600 0.010 0.000 1.119 71 S CA 0.543 58.737 58.200 -0.010 0.000 0.976 71 S CB -1.275 61.908 63.200 -0.027 0.000 0.922 71 S HN 0.769 nan 8.310 nan 0.000 0.503 72 R N 0.238 120.754 120.500 0.027 0.000 2.912 72 R HA 0.475 4.815 4.340 -0.000 0.000 0.262 72 R C -0.553 175.785 176.300 0.063 0.000 1.057 72 R CA -1.092 55.035 56.100 0.046 0.000 0.981 72 R CB 0.771 31.105 30.300 0.056 0.000 1.201 72 R HN 0.076 nan 8.270 nan 0.000 0.484 73 E N 1.927 122.165 120.200 0.064 0.000 2.383 73 E HA 0.169 4.519 4.350 -0.000 0.000 0.264 73 E C -2.183 174.465 176.600 0.081 0.000 1.050 73 E CA -1.754 54.687 56.400 0.068 0.000 0.896 73 E CB 0.376 30.115 29.700 0.065 0.000 0.982 73 E HN 0.231 nan 8.360 nan 0.000 0.424 74 P HA 0.130 nan 4.420 nan 0.000 0.271 74 P C -0.392 176.937 177.300 0.048 0.000 1.216 74 P CA 0.144 63.285 63.100 0.067 0.000 0.776 74 P CB 0.635 32.361 31.700 0.043 0.000 0.881 75 R N 1.523 122.033 120.500 0.017 0.000 2.604 75 R HA 0.293 4.633 4.340 -0.000 0.000 0.287 75 R C 1.066 177.345 176.300 -0.036 0.000 0.970 75 R CA -0.873 55.223 56.100 -0.006 0.000 0.946 75 R CB 1.047 31.331 30.300 -0.027 0.000 1.127 75 R HN 0.161 nan 8.270 nan 0.000 0.473 76 V N 2.046 121.938 119.914 -0.036 0.000 2.332 76 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 76 V C 2.318 178.407 176.094 -0.008 0.000 1.055 76 V CA 2.130 64.445 62.300 0.024 0.000 1.038 76 V CB -0.594 31.291 31.823 0.102 0.000 0.651 76 V HN 0.778 nan 8.190 nan 0.000 0.450 77 V N -2.130 117.721 119.914 -0.103 0.000 2.688 77 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 77 V C 2.178 178.170 176.094 -0.170 0.000 1.084 77 V CA 2.205 64.402 62.300 -0.172 0.000 1.103 77 V CB -1.001 30.720 31.823 -0.170 0.000 0.688 77 V HN 0.472 nan 8.190 nan 0.000 0.480 78 S N 0.986 116.600 115.700 -0.143 0.000 2.362 78 S HA 0.143 4.613 4.470 -0.000 0.000 0.221 78 S C 2.296 176.801 174.600 -0.158 0.000 1.032 78 S CA 1.275 59.368 58.200 -0.179 0.000 0.973 78 S CB -0.465 62.592 63.200 -0.239 0.000 0.849 78 S HN 0.845 nan 8.310 nan 0.000 0.465 79 A N 1.197 123.948 122.820 -0.114 0.000 1.978 79 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 79 A C 2.086 179.618 177.584 -0.087 0.000 1.170 79 A CA 1.220 53.204 52.037 -0.087 0.000 0.636 79 A CB -0.586 18.389 19.000 -0.042 0.000 0.810 79 A HN 0.410 nan 8.150 nan 0.000 0.448 80 L N -0.954 120.202 121.223 -0.112 0.000 2.072 80 L HA -0.085 4.254 4.340 -0.000 0.000 0.205 80 L C 2.446 179.216 176.870 -0.166 0.000 1.079 80 L CA 2.378 57.120 54.840 -0.164 0.000 0.752 80 L CB -0.493 41.356 42.059 -0.349 0.000 0.906 80 L HN 0.444 nan 8.230 nan 0.000 0.436 81 Q N -1.127 118.571 119.800 -0.170 0.000 2.172 81 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 81 Q C 2.056 177.999 176.000 -0.095 0.000 0.964 81 Q CA 1.794 57.511 55.803 -0.143 0.000 0.855 81 Q CB -0.085 28.565 28.738 -0.147 0.000 0.918 81 Q HN 0.533 nan 8.270 nan 0.000 0.444 82 M N -1.034 118.510 119.600 -0.094 0.000 2.193 82 M HA -0.065 4.415 4.480 -0.000 0.000 0.265 82 M C 1.835 178.126 176.300 -0.016 0.000 1.071 82 M CA 0.990 56.253 55.300 -0.061 0.000 1.140 82 M CB -0.116 32.428 32.600 -0.094 0.000 1.369 82 M HN 0.194 nan 8.290 nan 0.000 0.423 83 L N 0.712 121.914 121.223 -0.034 0.000 2.017 83 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 83 L C 2.608 179.512 176.870 0.058 0.000 1.073 83 L CA 1.593 56.435 54.840 0.002 0.000 0.745 83 L CB -0.685 41.362 42.059 -0.021 0.000 0.894 83 L HN 0.335 nan 8.230 nan 0.000 0.432 84 K N -0.192 120.215 120.400 0.012 0.000 2.097 84 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 84 K C 1.931 178.584 176.600 0.088 0.000 1.050 84 K CA 1.355 57.661 56.287 0.031 0.000 0.938 84 K CB -0.293 32.184 32.500 -0.040 0.000 0.718 84 K HN 0.300 nan 8.250 nan 0.000 0.442 85 Q N -0.432 119.406 119.800 0.063 0.000 2.230 85 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 85 Q C 1.886 177.991 176.000 0.174 0.000 0.963 85 Q CA 1.529 57.386 55.803 0.090 0.000 0.866 85 Q CB -0.125 28.630 28.738 0.029 0.000 0.931 85 Q HN 0.604 nan 8.270 nan 0.000 0.452 86 H N 0.417 119.539 119.070 0.087 0.000 2.343 86 H HA 0.012 4.568 4.556 -0.000 0.000 0.303 86 H C 1.806 177.255 175.328 0.202 0.000 1.068 86 H CA 1.182 57.312 56.048 0.137 0.000 1.359 86 H CB -0.001 29.805 29.762 0.073 0.000 1.402 86 H HN 0.078 nan 8.280 nan 0.000 0.515 87 L N -0.721 120.605 121.223 0.172 0.000 2.046 87 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 87 L C 2.197 179.098 176.870 0.053 0.000 1.077 87 L CA 1.284 56.168 54.840 0.074 0.000 0.747 87 L CB -0.522 41.567 42.059 0.050 0.000 0.896 87 L HN 0.294 nan 8.230 nan 0.000 0.432 88 F N 1.125 121.065 119.950 -0.016 0.000 2.134 88 F HA -0.265 4.262 4.527 -0.000 0.000 0.299 88 F C 2.606 178.366 175.800 -0.067 0.000 1.097 88 F CA 1.764 59.747 58.000 -0.029 0.000 1.264 88 F CB -0.158 38.825 39.000 -0.027 0.000 1.001 88 F HN -0.108 nan 8.300 nan 0.000 0.479 89 K N -0.684 119.701 120.400 -0.025 0.000 2.074 89 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 89 K C 1.334 177.643 176.600 -0.485 0.000 1.048 89 K CA 1.905 58.049 56.287 -0.238 0.000 0.926 89 K CB -0.508 31.845 32.500 -0.244 0.000 0.713 89 K HN 0.382 nan 8.250 nan 0.000 0.444 90 Y N 1.992 122.143 120.300 -0.248 0.000 2.470 90 Y HA 0.061 4.611 4.550 -0.000 0.000 0.302 90 Y C 0.206 175.974 175.900 -0.220 0.000 1.194 90 Y CA -0.460 57.527 58.100 -0.189 0.000 1.271 90 Y CB -0.129 38.215 38.460 -0.194 0.000 1.092 90 Y HN 0.098 nan 8.280 nan 0.000 0.513 94 H N 0.348 119.325 119.070 -0.156 0.000 2.524 94 H HA 0.224 4.780 4.556 -0.000 0.000 0.282 94 H C 0.744 176.017 175.328 -0.091 0.000 1.016 94 H CA 0.450 56.450 56.048 -0.080 0.000 1.270 94 H CB 0.667 30.423 29.762 -0.010 0.000 1.394 94 H HN 0.275 nan 8.280 nan 0.000 0.568 95 I N 1.582 122.122 120.570 -0.050 0.000 2.287 95 I HA 0.108 4.278 4.170 -0.000 0.000 0.290 95 I C 0.896 176.937 176.117 -0.126 0.000 1.069 95 I CA -0.423 60.819 61.300 -0.098 0.000 1.237 95 I CB 1.364 39.271 38.000 -0.155 0.000 1.418 95 I HN 0.037 nan 8.210 nan 0.000 0.481 96 G N 6.027 114.786 108.800 -0.069 0.000 3.180 96 G HA2 0.328 4.288 3.960 -0.000 0.000 0.252 96 G HA3 0.328 4.288 3.960 -0.000 0.000 0.252 96 G C 0.405 175.281 174.900 -0.040 0.000 0.871 96 G CA -0.206 44.871 45.100 -0.037 0.000 1.979 96 G HN 0.652 nan 8.290 nan 0.000 0.624 97 A N 0.877 123.579 122.820 -0.197 0.000 2.292 97 A HA 0.758 5.078 4.320 -0.000 0.000 0.319 97 A C -1.290 176.080 177.584 -0.357 0.000 1.206 97 A CA -0.608 51.348 52.037 -0.134 0.000 0.835 97 A CB 0.881 19.834 19.000 -0.079 0.000 1.164 97 A HN 0.412 nan 8.150 nan 0.000 0.505 98 Y N 1.962 122.279 120.300 0.028 0.000 2.329 98 Y HA 0.570 5.119 4.550 -0.000 0.000 0.328 98 Y C -0.322 175.618 175.900 0.067 0.000 0.992 98 Y CA -0.366 57.761 58.100 0.045 0.000 1.151 98 Y CB 1.854 40.304 38.460 -0.016 0.000 1.150 98 Y HN 0.564 nan 8.280 nan 0.000 0.450 99 L N 4.423 125.762 121.223 0.193 0.000 2.388 99 L HA 0.617 4.957 4.340 -0.000 0.000 0.264 99 L C -1.051 175.917 176.870 0.163 0.000 0.998 99 L CA -1.087 53.845 54.840 0.154 0.000 0.817 99 L CB 2.402 44.524 42.059 0.104 0.000 1.338 99 L HN 0.424 nan 8.230 nan 0.000 0.414 100 I N 3.067 123.724 120.570 0.145 0.000 2.354 100 I HA 0.328 4.498 4.170 -0.000 0.000 0.286 100 I C -0.390 175.811 176.117 0.140 0.000 1.007 100 I CA -0.406 60.977 61.300 0.139 0.000 1.167 100 I CB 1.795 39.866 38.000 0.119 0.000 1.320 100 I HN 0.241 nan 8.210 nan 0.000 0.458 101 V N 7.122 127.132 119.914 0.159 0.000 2.417 101 V HA 0.915 5.035 4.120 -0.000 0.000 0.291 101 V C -0.258 175.933 176.094 0.161 0.000 1.024 101 V CA -0.098 62.302 62.300 0.166 0.000 0.861 101 V CB 1.464 33.389 31.823 0.170 0.000 0.985 101 V HN 0.867 nan 8.190 nan 0.000 0.436 102 A N 4.530 127.437 122.820 0.145 0.000 2.527 102 A HA 1.092 5.412 4.320 -0.000 0.000 0.293 102 A C -0.034 177.640 177.584 0.150 0.000 1.117 102 A CA -0.144 51.955 52.037 0.102 0.000 0.723 102 A CB 1.947 20.989 19.000 0.071 0.000 1.313 102 A HN 2.166 nan 8.150 nan 0.000 0.411 103 G N -1.622 107.250 108.800 0.120 0.000 2.313 103 G HA2 0.633 4.593 3.960 -0.000 0.000 0.296 103 G HA3 0.633 4.593 3.960 -0.000 0.000 0.296 103 G C -1.172 173.805 174.900 0.128 0.000 1.356 103 G CA 0.295 45.486 45.100 0.152 0.000 0.833 103 G HN 2.125 nan 8.290 nan 0.000 0.552 104 V N -1.673 118.317 119.914 0.127 0.000 2.823 104 V HA 0.969 5.089 4.120 -0.000 0.000 0.312 104 V C 0.010 176.181 176.094 0.130 0.000 1.072 104 V CA 0.374 62.737 62.300 0.105 0.000 0.937 104 V CB 1.667 33.515 31.823 0.042 0.000 1.013 104 V HN 1.303 nan 8.190 nan 0.000 0.430 105 D N 0.752 121.238 120.400 0.143 0.000 2.467 105 D HA 0.074 4.714 4.640 -0.000 0.000 0.111 105 D C 1.371 177.736 176.300 0.109 0.000 1.441 105 D CA 1.117 55.189 54.000 0.121 0.000 1.444 105 D CB -0.449 40.423 40.800 0.119 0.000 2.206 105 D HN 1.320 nan 8.370 nan 0.000 0.202 106 T N -1.906 112.725 114.554 0.128 0.000 7.416 106 T HA 0.034 4.384 4.350 -0.000 0.000 0.282 106 T C 1.190 175.974 174.700 0.140 0.000 1.069 106 T CA 2.455 64.643 62.100 0.147 0.000 2.306 106 T CB -1.852 67.123 68.868 0.179 0.000 2.707 106 T HN 1.775 nan 8.240 nan 0.000 1.230 107 G N -0.296 108.560 108.800 0.093 0.000 2.280 107 G HA2 0.383 4.343 3.960 -0.000 0.000 0.277 107 G HA3 0.383 4.343 3.960 -0.000 0.000 0.277 107 G C -0.494 174.276 174.900 -0.217 0.000 1.288 107 G CA 0.003 45.050 45.100 -0.088 0.000 1.075 107 G HN 1.788 nan 8.290 nan 0.000 0.480 108 S N -0.125 115.319 115.700 -0.427 0.000 2.475 108 S HA 0.841 5.311 4.470 -0.000 0.000 0.298 108 S C -0.486 173.678 174.600 -0.726 0.000 1.119 108 S CA -0.517 57.445 58.200 -0.396 0.000 1.085 108 S CB 1.509 64.526 63.200 -0.305 0.000 1.028 108 S HN 0.912 nan 8.310 nan 0.000 0.489 109 H N 1.294 120.252 119.070 -0.187 0.000 2.821 109 H HA 0.674 5.230 4.556 -0.000 0.000 0.373 109 H C -1.474 173.560 175.328 -0.490 0.000 1.165 109 H CA -0.846 54.966 56.048 -0.393 0.000 1.154 109 H CB 1.887 31.415 29.762 -0.390 0.000 1.765 109 H HN 0.572 nan 8.280 nan 0.000 0.549 110 L N 2.409 123.225 121.223 -0.679 0.000 2.482 110 L HA 0.464 4.804 4.340 -0.000 0.000 0.269 110 L C -1.988 174.494 176.870 -0.648 0.000 0.967 110 L CA -0.333 54.217 54.840 -0.483 0.000 0.851 110 L CB 0.829 42.746 42.059 -0.236 0.000 1.242 110 L HN 0.386 nan 8.230 nan 0.000 0.404 111 F N 1.438 121.394 119.950 0.010 0.000 2.675 111 F HA 0.861 5.388 4.527 -0.000 0.000 0.324 111 F C 0.075 175.877 175.800 0.004 0.000 1.106 111 F CA -0.522 57.469 58.000 -0.016 0.000 0.970 111 F CB 2.261 41.250 39.000 -0.018 0.000 1.385 111 F HN 0.463 nan 8.300 nan 0.000 0.489 112 S N 0.730 116.564 115.700 0.223 0.000 2.549 112 S HA 0.907 5.377 4.470 -0.000 0.000 0.280 112 S C -1.362 173.303 174.600 0.109 0.000 1.109 112 S CA -0.688 57.606 58.200 0.157 0.000 0.905 112 S CB 1.704 64.985 63.200 0.135 0.000 1.081 112 S HN 0.530 nan 8.310 nan 0.000 0.477 113 I N 1.905 122.568 120.570 0.154 0.000 2.647 113 I HA 0.467 4.637 4.170 -0.000 0.000 0.295 113 I C -0.311 175.970 176.117 0.273 0.000 1.078 113 I CA -0.774 60.592 61.300 0.109 0.000 1.048 113 I CB 2.224 40.255 38.000 0.052 0.000 1.239 113 I HN 0.725 nan 8.210 nan 0.000 0.421 114 H N 2.164 121.241 119.070 0.012 0.000 2.567 114 H HA 0.374 4.930 4.556 -0.000 0.000 0.345 114 H C 0.790 175.932 175.328 -0.311 0.000 1.169 114 H CA -0.666 55.346 56.048 -0.061 0.000 1.227 114 H CB 2.352 32.216 29.762 0.170 0.000 1.607 114 H HN 0.802 nan 8.280 nan 0.000 0.534 115 A N 1.224 123.615 122.820 -0.716 0.000 1.958 115 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 115 A C 1.581 178.980 177.584 -0.308 0.000 1.178 115 A CA 1.599 53.272 52.037 -0.607 0.000 0.642 115 A CB -0.629 17.921 19.000 -0.750 0.000 0.816 115 A HN 0.754 nan 8.150 nan 0.000 0.453 116 H N -1.763 117.260 119.070 -0.080 0.000 2.547 116 H HA 0.159 4.715 4.556 -0.000 0.000 0.272 116 H C 1.690 177.058 175.328 0.067 0.000 0.989 116 H CA 1.006 57.033 56.048 -0.034 0.000 1.214 116 H CB 0.158 29.923 29.762 0.005 0.000 1.389 116 H HN 0.700 nan 8.280 nan 0.000 0.577 117 G N 1.053 109.956 108.800 0.173 0.000 2.175 117 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.182 117 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.182 117 G C 0.291 175.262 174.900 0.118 0.000 1.003 117 G CA 0.242 45.456 45.100 0.190 0.000 0.666 117 G HN 0.480 nan 8.290 nan 0.000 0.506 118 S N 0.395 116.150 115.700 0.091 0.000 2.554 118 S HA 0.783 5.253 4.470 -0.000 0.000 0.278 118 S C 0.144 174.684 174.600 -0.099 0.000 1.242 118 S CA 0.519 58.710 58.200 -0.016 0.000 1.051 118 S CB 2.029 65.212 63.200 -0.028 0.000 0.986 118 S HN 1.411 nan 8.310 nan 0.000 0.502 119 T N -0.484 113.995 114.554 -0.125 0.000 2.908 119 T HA 0.689 5.038 4.350 -0.000 0.000 0.290 119 T C -1.456 173.166 174.700 -0.130 0.000 1.034 119 T CA -0.865 61.153 62.100 -0.137 0.000 1.010 119 T CB 1.583 70.345 68.868 -0.177 0.000 1.068 119 T HN 0.629 nan 8.240 nan 0.000 0.481 120 D N 0.478 120.831 120.400 -0.077 0.000 2.732 120 D HA 0.513 5.153 4.640 -0.000 0.000 0.229 120 D C -1.140 175.208 176.300 0.079 0.000 1.152 120 D CA -0.404 53.569 54.000 -0.044 0.000 0.854 120 D CB 2.841 43.585 40.800 -0.094 0.000 1.590 120 D HN 0.566 nan 8.370 nan 0.000 0.468 121 V N 0.015 119.965 119.914 0.060 0.000 2.628 121 V HA 0.956 5.076 4.120 -0.000 0.000 0.306 121 V C -0.335 175.680 176.094 -0.132 0.000 1.045 121 V CA 0.039 62.389 62.300 0.085 0.000 0.905 121 V CB 1.411 33.337 31.823 0.171 0.000 0.997 121 V HN 0.714 nan 8.190 nan 0.000 0.436 122 G N 3.768 112.420 108.800 -0.247 0.000 2.550 122 G HA2 0.357 4.317 3.960 -0.000 0.000 0.293 122 G HA3 0.357 4.317 3.960 -0.000 0.000 0.293 122 G C -0.998 173.647 174.900 -0.425 0.000 1.402 122 G CA -0.208 44.663 45.100 -0.383 0.000 0.784 122 G HN 0.683 nan 8.290 nan 0.000 0.482 123 Y N -0.577 119.569 120.300 -0.256 0.000 2.490 123 Y HA 0.263 4.813 4.550 -0.000 0.000 0.285 123 Y C 0.541 176.446 175.900 0.007 0.000 1.117 123 Y CA 0.717 58.778 58.100 -0.065 0.000 1.262 123 Y CB 0.458 38.941 38.460 0.038 0.000 1.043 123 Y HN 0.528 nan 8.280 nan 0.000 0.553 124 Y N -1.568 118.634 120.300 -0.164 0.000 2.442 124 Y HA 0.720 5.269 4.550 -0.000 0.000 0.330 124 Y C -1.795 174.048 175.900 -0.095 0.000 1.100 124 Y CA -2.438 55.589 58.100 -0.123 0.000 1.034 124 Y CB 0.547 38.863 38.460 -0.240 0.000 1.285 124 Y HN -0.224 nan 8.280 nan 0.000 0.440 125 L N 3.165 124.386 121.223 -0.004 0.000 2.409 125 L HA 0.932 5.272 4.340 -0.000 0.000 0.255 125 L C -0.767 176.141 176.870 0.062 0.000 1.027 125 L CA -1.103 53.721 54.840 -0.027 0.000 0.834 125 L CB 2.783 44.825 42.059 -0.028 0.000 1.426 125 L HN 0.903 nan 8.230 nan 0.000 0.411 126 S N 0.659 116.395 115.700 0.059 0.000 2.537 126 S HA 0.854 5.324 4.470 -0.000 0.000 0.271 126 S C -1.428 173.209 174.600 0.063 0.000 1.148 126 S CA -0.794 57.448 58.200 0.070 0.000 0.868 126 S CB 1.766 65.010 63.200 0.074 0.000 1.115 126 S HN 0.545 nan 8.310 nan 0.000 0.461 127 L N 1.126 122.382 121.223 0.054 0.000 2.359 127 L HA 0.926 5.266 4.340 -0.000 0.000 0.256 127 L C 0.478 177.340 176.870 -0.014 0.000 1.026 127 L CA -0.149 54.705 54.840 0.024 0.000 0.828 127 L CB 2.054 44.155 42.059 0.069 0.000 1.406 127 L HN 1.462 nan 8.230 nan 0.000 0.413 128 G N 0.138 108.890 108.800 -0.081 0.000 2.603 128 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 128 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 128 G C 0.399 175.253 174.900 -0.078 0.000 1.286 128 G CA -0.102 44.947 45.100 -0.086 0.000 0.871 128 G HN 0.882 nan 8.290 nan 0.000 0.568 129 S N -1.088 114.571 115.700 -0.067 0.000 2.419 129 S HA 0.068 4.538 4.470 -0.000 0.000 0.235 129 S C 2.340 176.923 174.600 -0.029 0.000 1.019 129 S CA 2.043 60.212 58.200 -0.051 0.000 0.982 129 S CB -0.212 62.963 63.200 -0.040 0.000 0.789 129 S HN 2.133 nan 8.310 nan 0.000 0.490 130 G N 0.731 109.517 108.800 -0.022 0.000 2.880 130 G HA2 0.026 3.986 3.960 -0.000 0.000 0.209 130 G HA3 0.026 3.986 3.960 -0.000 0.000 0.209 130 G C 1.249 176.151 174.900 0.003 0.000 1.157 130 G CA 0.503 45.598 45.100 -0.008 0.000 0.779 130 G HN 0.537 nan 8.290 nan 0.000 0.539 131 S N 0.308 116.005 115.700 -0.005 0.000 2.390 131 S HA -0.239 4.231 4.470 -0.000 0.000 0.234 131 S C 2.355 176.967 174.600 0.021 0.000 1.063 131 S CA 1.747 59.951 58.200 0.007 0.000 1.108 131 S CB -0.223 62.969 63.200 -0.015 0.000 0.975 131 S HN 0.188 nan 8.310 nan 0.000 0.442 132 L N 1.360 122.591 121.223 0.013 0.000 2.056 132 L HA 0.103 4.442 4.340 -0.000 0.000 0.207 132 L C 2.800 179.689 176.870 0.031 0.000 1.078 132 L CA 1.774 56.627 54.840 0.022 0.000 0.749 132 L CB -1.222 40.845 42.059 0.014 0.000 0.901 132 L HN 0.418 nan 8.230 nan 0.000 0.433 133 A N -0.587 122.253 122.820 0.032 0.000 1.877 133 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 133 A C 2.504 180.119 177.584 0.051 0.000 1.186 133 A CA 1.869 53.932 52.037 0.043 0.000 0.620 133 A CB -1.007 18.022 19.000 0.048 0.000 0.822 133 A HN 0.380 nan 8.150 nan 0.000 0.443 134 A N -1.047 121.803 122.820 0.051 0.000 1.877 134 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 134 A C 2.186 179.815 177.584 0.076 0.000 1.186 134 A CA 2.390 54.466 52.037 0.066 0.000 0.620 134 A CB -0.545 18.494 19.000 0.064 0.000 0.822 134 A HN 0.555 nan 8.150 nan 0.000 0.443 135 M N 0.375 120.021 119.600 0.076 0.000 2.202 135 M HA -0.061 4.419 4.480 -0.000 0.000 0.262 135 M C 2.054 178.397 176.300 0.071 0.000 1.063 135 M CA 1.485 56.843 55.300 0.096 0.000 1.097 135 M CB -0.765 31.885 32.600 0.082 0.000 1.382 135 M HN 0.401 nan 8.290 nan 0.000 0.413 136 A N -1.104 121.742 122.820 0.043 0.000 1.902 136 A HA -0.095 4.224 4.320 -0.000 0.000 0.217 136 A C 2.196 179.763 177.584 -0.029 0.000 1.181 136 A CA 1.967 54.012 52.037 0.014 0.000 0.623 136 A CB -1.189 17.820 19.000 0.015 0.000 0.818 136 A HN 0.360 nan 8.150 nan 0.000 0.443 137 V N 0.234 120.142 119.914 -0.010 0.000 2.295 137 V HA -0.262 3.857 4.120 -0.000 0.000 0.246 137 V C 2.597 178.649 176.094 -0.070 0.000 1.049 137 V CA 2.023 64.293 62.300 -0.050 0.000 1.024 137 V CB -0.793 31.071 31.823 0.068 0.000 0.648 137 V HN 0.575 nan 8.190 nan 0.000 0.447 138 L N -0.487 120.746 121.223 0.017 0.000 2.017 138 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 138 L C 2.630 179.427 176.870 -0.123 0.000 1.073 138 L CA 1.429 56.261 54.840 -0.012 0.000 0.745 138 L CB -0.741 41.375 42.059 0.095 0.000 0.894 138 L HN 0.299 nan 8.230 nan 0.000 0.432 139 E N -0.187 119.992 120.200 -0.036 0.000 2.333 139 E HA -0.119 4.231 4.350 -0.000 0.000 0.198 139 E C 2.220 178.787 176.600 -0.054 0.000 1.007 139 E CA 0.867 57.259 56.400 -0.013 0.000 0.845 139 E CB 0.053 29.786 29.700 0.055 0.000 0.766 139 E HN 0.396 nan 8.360 nan 0.000 0.507 140 S N -0.560 115.046 115.700 -0.156 0.000 2.483 140 S HA 0.016 4.486 4.470 -0.000 0.000 0.221 140 S C 1.156 175.582 174.600 -0.289 0.000 1.030 140 S CA 0.186 58.215 58.200 -0.285 0.000 0.925 140 S CB 0.227 63.125 63.200 -0.503 0.000 0.795 140 S HN 0.315 nan 8.310 nan 0.000 0.511 141 H N -2.261 116.822 119.070 0.022 0.000 3.241 141 H HA 0.232 4.788 4.556 -0.000 0.000 0.260 141 H C -0.068 175.255 175.328 -0.008 0.000 1.084 141 H CA -0.870 55.181 56.048 0.004 0.000 1.203 141 H CB -0.204 29.562 29.762 0.008 0.000 1.524 141 H HN 0.365 nan 8.280 nan 0.000 0.521 142 W N 4.324 125.550 121.300 -0.123 0.000 2.137 142 W HA 0.294 4.954 4.660 -0.000 0.000 0.344 142 W C 0.095 176.528 176.519 -0.144 0.000 1.286 142 W CA 0.317 57.532 57.345 -0.217 0.000 1.240 142 W CB 0.593 29.693 29.460 -0.601 0.000 1.141 142 W HN 0.044 nan 8.180 nan 0.000 0.579 143 K N 3.324 122.983 120.400 -1.235 0.000 2.575 143 K HA 0.322 4.642 4.320 -0.000 0.000 0.279 143 K C -1.486 174.027 176.600 -1.811 0.000 0.969 143 K CA -1.103 54.498 56.287 -1.142 0.000 0.868 143 K CB 1.448 33.638 32.500 -0.517 0.000 1.457 143 K HN 0.569 nan 8.250 nan 0.000 0.426 144 Q N 0.867 119.915 119.800 -1.253 0.000 2.340 144 Q HA 0.107 4.447 4.340 -0.000 0.000 0.249 144 Q C -0.846 174.876 176.000 -0.464 0.000 0.957 144 Q CA 0.488 55.789 55.803 -0.836 0.000 0.882 144 Q CB 0.553 29.041 28.738 -0.418 0.000 1.235 144 Q HN 0.673 nan 8.270 nan 0.000 0.439 145 D N 1.880 122.102 120.400 -0.298 0.000 2.823 145 D HA -0.163 4.477 4.640 -0.000 0.000 0.248 145 D C -1.142 175.072 176.300 -0.143 0.000 1.076 145 D CA 0.474 54.379 54.000 -0.159 0.000 0.760 145 D CB -0.975 39.744 40.800 -0.135 0.000 1.065 145 D HN 0.437 nan 8.370 nan 0.000 0.432 146 L N 0.514 121.670 121.223 -0.112 0.000 2.399 146 L HA 0.380 4.720 4.340 -0.000 0.000 0.266 146 L C 1.627 178.511 176.870 0.024 0.000 1.114 146 L CA -0.250 54.544 54.840 -0.075 0.000 0.804 146 L CB 1.162 43.189 42.059 -0.053 0.000 1.146 146 L HN 0.108 nan 8.230 nan 0.000 0.451 147 T N -2.343 112.184 114.554 -0.046 0.000 2.918 147 T HA 0.199 4.549 4.350 -0.000 0.000 0.283 147 T C 0.894 175.425 174.700 -0.282 0.000 1.001 147 T CA -0.799 61.253 62.100 -0.080 0.000 1.041 147 T CB 1.539 70.352 68.868 -0.091 0.000 1.028 147 T HN 0.700 nan 8.240 nan 0.000 0.511 148 K N 0.778 120.838 120.400 -0.566 0.000 2.077 148 K HA -0.286 4.034 4.320 -0.000 0.000 0.213 148 K C 1.739 178.009 176.600 -0.550 0.000 1.051 148 K CA 2.354 57.981 56.287 -1.100 0.000 0.929 148 K CB -0.263 31.735 32.500 -0.836 0.000 0.715 148 K HN 0.723 nan 8.250 nan 0.000 0.451 149 E N 0.519 120.534 120.200 -0.309 0.000 2.150 149 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 149 E C 1.846 178.362 176.600 -0.139 0.000 0.985 149 E CA 1.415 57.705 56.400 -0.183 0.000 0.814 149 E CB 0.058 29.688 29.700 -0.118 0.000 0.752 149 E HN 0.456 nan 8.360 nan 0.000 0.466 150 E N 0.304 120.420 120.200 -0.140 0.000 2.047 150 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 150 E C 2.110 178.667 176.600 -0.073 0.000 0.987 150 E CA 0.862 57.204 56.400 -0.096 0.000 0.799 150 E CB -0.165 29.476 29.700 -0.097 0.000 0.752 150 E HN 0.266 nan 8.360 nan 0.000 0.449 151 A N 1.886 124.650 122.820 -0.093 0.000 1.865 151 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 151 A C 2.177 179.738 177.584 -0.039 0.000 1.191 151 A CA 1.274 53.304 52.037 -0.013 0.000 0.623 151 A CB -0.597 18.425 19.000 0.037 0.000 0.826 151 A HN 0.123 nan 8.150 nan 0.000 0.444 152 I N -0.137 120.354 120.570 -0.132 0.000 2.151 152 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 152 I C 2.399 178.483 176.117 -0.056 0.000 1.080 152 I CA 1.677 62.885 61.300 -0.154 0.000 1.339 152 I CB -1.247 36.616 38.000 -0.229 0.000 1.039 152 I HN 0.284 nan 8.210 nan 0.000 0.409 153 K N 0.670 121.062 120.400 -0.013 0.000 2.057 153 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 153 K C 2.153 178.784 176.600 0.050 0.000 1.049 153 K CA 1.152 57.461 56.287 0.036 0.000 0.931 153 K CB -0.620 31.885 32.500 0.007 0.000 0.714 153 K HN 0.179 nan 8.250 nan 0.000 0.440 154 L N 0.940 122.190 121.223 0.046 0.000 1.994 154 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 154 L C 2.247 179.182 176.870 0.108 0.000 1.071 154 L CA 2.293 57.188 54.840 0.093 0.000 0.745 154 L CB -1.050 41.077 42.059 0.113 0.000 0.892 154 L HN 0.155 nan 8.230 nan 0.000 0.431 155 A N -1.528 121.346 122.820 0.089 0.000 1.883 155 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 155 A C 2.545 180.172 177.584 0.070 0.000 1.186 155 A CA 2.251 54.337 52.037 0.082 0.000 0.624 155 A CB -1.340 17.691 19.000 0.052 0.000 0.822 155 A HN 0.555 nan 8.150 nan 0.000 0.444 156 S N -0.565 115.172 115.700 0.061 0.000 2.368 156 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 156 S C 1.717 176.386 174.600 0.115 0.000 1.030 156 S CA 1.769 60.030 58.200 0.101 0.000 0.999 156 S CB -0.545 62.765 63.200 0.183 0.000 0.844 156 S HN 0.555 nan 8.310 nan 0.000 0.459 157 D N 1.196 121.667 120.400 0.119 0.000 2.117 157 D HA 0.019 4.658 4.640 -0.000 0.000 0.197 157 D C 2.216 178.596 176.300 0.133 0.000 0.987 157 D CA 1.269 55.352 54.000 0.137 0.000 0.829 157 D CB -0.626 40.261 40.800 0.145 0.000 0.961 157 D HN 0.463 nan 8.370 nan 0.000 0.460 158 A N 0.980 123.872 122.820 0.119 0.000 1.883 158 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 158 A C 2.129 179.755 177.584 0.070 0.000 1.186 158 A CA 0.993 53.091 52.037 0.102 0.000 0.624 158 A CB -0.560 18.503 19.000 0.106 0.000 0.822 158 A HN 0.152 nan 8.150 nan 0.000 0.444 159 I N 0.041 120.643 120.570 0.053 0.000 2.286 159 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 159 I C 2.522 178.613 176.117 -0.044 0.000 1.115 159 I CA 1.417 62.722 61.300 0.008 0.000 1.392 159 I CB -1.625 36.378 38.000 0.006 0.000 1.065 159 I HN 0.492 nan 8.210 nan 0.000 0.418 160 Q N 0.398 120.194 119.800 -0.007 0.000 2.119 160 Q HA -0.126 4.214 4.340 -0.000 0.000 0.201 160 Q C 2.441 178.446 176.000 0.008 0.000 0.972 160 Q CA 1.634 57.397 55.803 -0.067 0.000 0.847 160 Q CB -0.149 28.697 28.738 0.180 0.000 0.903 160 Q HN 0.539 nan 8.270 nan 0.000 0.433 161 A N 0.959 123.845 122.820 0.109 0.000 1.908 161 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 161 A C 2.240 179.868 177.584 0.072 0.000 1.181 161 A CA 1.839 53.958 52.037 0.138 0.000 0.627 161 A CB -1.179 17.886 19.000 0.108 0.000 0.818 161 A HN 0.493 nan 8.150 nan 0.000 0.445 162 G N -0.254 108.550 108.800 0.006 0.000 2.404 162 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.215 162 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.215 162 G C 1.551 176.396 174.900 -0.091 0.000 1.174 162 G CA 0.967 46.052 45.100 -0.025 0.000 0.780 162 G HN 0.455 nan 8.290 nan 0.000 0.537 163 I N -0.526 119.903 120.570 -0.233 0.000 2.118 163 I HA -0.248 3.922 4.170 -0.000 0.000 0.241 163 I C 2.665 178.565 176.117 -0.362 0.000 1.070 163 I CA 1.484 62.531 61.300 -0.422 0.000 1.327 163 I CB -0.274 37.252 38.000 -0.789 0.000 1.034 163 I HN 0.342 nan 8.210 nan 0.000 0.405 164 W N 0.686 122.000 121.300 0.023 0.000 2.409 164 W HA -0.094 4.566 4.660 -0.000 0.000 0.299 164 W C 2.215 178.744 176.519 0.017 0.000 1.203 164 W CA 0.567 57.924 57.345 0.019 0.000 1.298 164 W CB -0.484 28.988 29.460 0.020 0.000 1.127 164 W HN 0.111 nan 8.180 nan 0.000 0.528 165 N N -0.999 117.825 118.700 0.205 0.000 2.356 165 N HA -0.030 4.710 4.740 -0.000 0.000 0.178 165 N C -0.404 175.148 175.510 0.070 0.000 1.075 165 N CA 0.264 53.392 53.050 0.129 0.000 0.889 165 N CB 0.166 38.721 38.487 0.113 0.000 0.999 165 N HN -0.095 nan 8.380 nan 0.000 0.464 166 D N -0.038 120.386 120.400 0.040 0.000 2.256 166 D HA 0.217 4.857 4.640 -0.000 0.000 0.240 166 D C 0.697 177.001 176.300 0.007 0.000 1.062 166 D CA -0.410 53.599 54.000 0.016 0.000 0.832 166 D CB 1.260 42.060 40.800 -0.001 0.000 1.135 166 D HN -0.090 nan 8.370 nan 0.000 0.484 167 L N 2.814 124.044 121.223 0.011 0.000 2.291 167 L HA 0.126 4.466 4.340 -0.000 0.000 0.214 167 L C 2.145 179.013 176.870 -0.004 0.000 1.120 167 L CA 0.848 55.694 54.840 0.009 0.000 0.799 167 L CB -0.090 41.977 42.059 0.013 0.000 0.925 167 L HN 0.582 nan 8.230 nan 0.000 0.446 168 G N -1.035 107.759 108.800 -0.010 0.000 2.920 168 G HA2 0.018 3.978 3.960 -0.000 0.000 0.208 168 G HA3 0.018 3.978 3.960 -0.000 0.000 0.208 168 G C 0.384 175.270 174.900 -0.023 0.000 1.159 168 G CA 0.077 45.168 45.100 -0.015 0.000 0.784 168 G HN 0.291 nan 8.290 nan 0.000 0.535 169 S N -1.444 114.235 115.700 -0.035 0.000 2.548 169 S HA 0.850 5.320 4.470 -0.000 0.000 0.286 169 S C 0.037 174.581 174.600 -0.093 0.000 1.098 169 S CA -0.124 58.041 58.200 -0.059 0.000 0.930 169 S CB 2.433 65.594 63.200 -0.065 0.000 1.070 169 S HN 0.674 nan 8.310 nan 0.000 0.480 170 G N -0.011 108.718 108.800 -0.119 0.000 2.427 170 G HA2 0.598 4.558 3.960 -0.000 0.000 0.306 170 G HA3 0.598 4.558 3.960 -0.000 0.000 0.306 170 G C -0.370 174.433 174.900 -0.162 0.000 1.280 170 G CA 0.230 45.227 45.100 -0.173 0.000 0.837 170 G HN 1.080 nan 8.290 nan 0.000 0.482 171 S N -0.976 114.629 115.700 -0.159 0.000 4.118 171 S HA -0.238 4.232 4.470 -0.000 0.000 0.624 171 S C 0.688 175.214 174.600 -0.125 0.000 1.929 171 S CA 1.525 59.661 58.200 -0.107 0.000 4.219 171 S CB -1.558 61.609 63.200 -0.054 0.000 0.206 171 S HN 1.083 nan 8.310 nan 0.000 0.525 172 N N 0.285 118.941 118.700 -0.075 0.000 2.502 172 N HA 0.628 5.368 4.740 -0.000 0.000 0.280 172 N C -1.298 174.185 175.510 -0.045 0.000 1.223 172 N CA -0.692 52.326 53.050 -0.054 0.000 0.966 172 N CB 0.960 39.433 38.487 -0.023 0.000 1.203 172 N HN 0.311 nan 8.380 nan 0.000 0.565 173 V N 0.936 120.847 119.914 -0.005 0.000 2.409 173 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 173 V C -0.984 175.149 176.094 0.064 0.000 1.020 173 V CA -0.673 61.646 62.300 0.032 0.000 0.848 173 V CB 1.329 33.201 31.823 0.082 0.000 0.990 173 V HN 0.590 nan 8.190 nan 0.000 0.430 174 D N 3.095 123.518 120.400 0.039 0.000 2.185 174 D HA 0.736 5.376 4.640 -0.000 0.000 0.247 174 D C -0.582 175.721 176.300 0.005 0.000 1.027 174 D CA -0.076 53.937 54.000 0.022 0.000 0.861 174 D CB 2.423 43.258 40.800 0.057 0.000 1.202 174 D HN 0.279 nan 8.370 nan 0.000 0.453 175 V N 0.735 120.609 119.914 -0.066 0.000 3.007 175 V HA 0.513 4.633 4.120 -0.000 0.000 0.311 175 V C -0.799 175.224 176.094 -0.118 0.000 1.120 175 V CA -0.790 61.434 62.300 -0.126 0.000 0.980 175 V CB 2.595 34.212 31.823 -0.344 0.000 1.033 175 V HN 0.750 nan 8.190 nan 0.000 0.429 176 C N 3.538 122.768 119.300 -0.116 0.000 2.551 176 C HA 0.794 5.254 4.460 -0.000 0.000 0.332 176 C C -0.844 174.041 174.990 -0.175 0.000 1.139 176 C CA -0.201 58.690 59.018 -0.211 0.000 1.328 176 C CB 0.652 28.178 27.740 -0.357 0.000 1.903 176 C HN 0.719 nan 8.230 nan 0.000 0.459 177 V N 7.502 127.312 119.914 -0.174 0.000 2.398 177 V HA 0.545 4.665 4.120 -0.000 0.000 0.286 177 V C -0.057 176.024 176.094 -0.022 0.000 1.026 177 V CA -0.229 62.041 62.300 -0.049 0.000 0.868 177 V CB 1.537 33.329 31.823 -0.052 0.000 0.982 177 V HN 0.907 nan 8.190 nan 0.000 0.443 178 M N 4.340 123.981 119.600 0.070 0.000 2.043 178 M HA 0.451 4.931 4.480 -0.000 0.000 0.322 178 M C -0.426 175.928 176.300 0.090 0.000 0.962 178 M CA -0.015 55.320 55.300 0.058 0.000 0.927 178 M CB 1.570 34.201 32.600 0.052 0.000 1.466 178 M HN 0.672 nan 8.290 nan 0.000 0.412 179 E N 2.039 122.310 120.200 0.118 0.000 2.179 179 E HA 0.369 4.719 4.350 -0.000 0.000 0.275 179 E C 0.502 177.131 176.600 0.048 0.000 0.945 179 E CA -0.382 56.096 56.400 0.129 0.000 0.792 179 E CB 1.420 31.254 29.700 0.222 0.000 1.125 179 E HN 0.683 nan 8.360 nan 0.000 0.397 180 I N 2.854 123.422 120.570 -0.003 0.000 2.113 180 I HA -0.320 3.849 4.170 -0.000 0.000 0.242 180 I C 1.857 177.990 176.117 0.027 0.000 1.057 180 I CA 2.119 63.417 61.300 -0.002 0.000 1.314 180 I CB -0.094 37.890 38.000 -0.027 0.000 1.022 180 I HN 0.748 nan 8.210 nan 0.000 0.408 181 G N 0.154 108.976 108.800 0.036 0.000 2.939 181 G HA2 0.070 4.030 3.960 -0.000 0.000 0.210 181 G HA3 0.070 4.030 3.960 -0.000 0.000 0.210 181 G C 0.702 175.629 174.900 0.044 0.000 1.160 181 G CA -0.091 45.032 45.100 0.038 0.000 0.770 181 G HN 0.241 nan 8.290 nan 0.000 0.543 182 K N 0.129 120.559 120.400 0.052 0.000 2.393 182 K HA 0.396 4.716 4.320 -0.000 0.000 0.241 182 K C -1.135 175.499 176.600 0.058 0.000 1.055 182 K CA -0.968 55.350 56.287 0.051 0.000 0.951 182 K CB 0.784 33.315 32.500 0.051 0.000 1.285 182 K HN -0.172 nan 8.250 nan 0.000 0.500 183 D N 0.493 120.927 120.400 0.056 0.000 2.313 183 D HA 0.235 4.875 4.640 -0.000 0.000 0.247 183 D C -0.504 175.830 176.300 0.056 0.000 1.094 183 D CA -0.070 53.971 54.000 0.067 0.000 0.925 183 D CB 1.082 41.922 40.800 0.066 0.000 1.188 183 D HN 0.540 nan 8.370 nan 0.000 0.430 184 A N 1.570 124.432 122.820 0.070 0.000 2.401 184 A HA 0.354 4.674 4.320 -0.000 0.000 0.259 184 A C 0.023 177.567 177.584 -0.068 0.000 1.103 184 A CA -0.381 51.651 52.037 -0.008 0.000 0.789 184 A CB 0.013 19.018 19.000 0.009 0.000 1.035 184 A HN 0.564 nan 8.150 nan 0.000 0.491 185 E N 2.023 122.146 120.200 -0.128 0.000 2.145 185 E HA 0.386 4.736 4.350 -0.000 0.000 0.262 185 E C -1.416 175.071 176.600 -0.188 0.000 0.883 185 E CA -0.655 55.679 56.400 -0.111 0.000 0.748 185 E CB 1.090 30.754 29.700 -0.059 0.000 1.140 185 E HN 0.531 nan 8.360 nan 0.000 0.417 186 Y N 4.974 125.057 120.300 -0.362 0.000 2.393 186 Y HA 0.328 4.878 4.550 -0.000 0.000 0.338 186 Y C -1.135 174.658 175.900 -0.179 0.000 1.029 186 Y CA -0.759 57.090 58.100 -0.417 0.000 1.239 186 Y CB 0.364 38.571 38.460 -0.422 0.000 1.170 186 Y HN 0.607 nan 8.280 nan 0.000 0.515 190 N N 2.896 121.543 118.700 -0.090 0.000 2.738 190 N HA -0.263 4.477 4.740 -0.000 0.000 0.249 190 N C -0.076 175.433 175.510 -0.001 0.000 1.047 190 N CA 1.195 54.228 53.050 -0.028 0.000 0.707 190 N CB -1.527 36.939 38.487 -0.034 0.000 0.937 190 N HN 0.703 nan 8.380 nan 0.000 0.545 191 Y N -0.134 120.103 120.300 -0.105 0.000 2.465 191 Y HA 0.082 4.632 4.550 -0.000 0.000 0.289 191 Y C 0.388 176.257 175.900 -0.051 0.000 1.150 191 Y CA 1.174 59.224 58.100 -0.085 0.000 1.293 191 Y CB 0.341 38.749 38.460 -0.087 0.000 0.977 191 Y HN 0.350 nan 8.280 nan 0.000 0.556 192 L N 0.488 121.682 121.223 -0.048 0.000 2.493 192 L HA 0.296 4.636 4.340 -0.000 0.000 0.265 192 L C -0.864 175.986 176.870 -0.034 0.000 0.954 192 L CA -0.430 54.355 54.840 -0.091 0.000 0.844 192 L CB 2.310 44.364 42.059 -0.010 0.000 1.302 192 L HN 0.062 nan 8.230 nan 0.000 0.405 193 T N -1.295 113.239 114.554 -0.033 0.000 3.418 193 T HA 0.334 4.684 4.350 -0.000 0.000 0.315 193 T C -1.996 172.720 174.700 0.027 0.000 1.447 193 T CA -1.015 61.080 62.100 -0.009 0.000 1.641 193 T CB 0.741 69.600 68.868 -0.015 0.000 0.904 193 T HN 0.421 nan 8.240 nan 0.000 0.640 194 P HA 0.260 nan 4.420 nan 0.000 0.255 194 P C -0.432 177.005 177.300 0.228 0.000 1.301 194 P CA -0.200 63.006 63.100 0.178 0.000 0.817 194 P CB 0.139 32.037 31.700 0.330 0.000 1.259 195 N N 0.362 119.135 118.700 0.120 0.000 2.703 195 N HA 0.143 4.883 4.740 -0.000 0.000 0.283 195 N C -0.756 174.795 175.510 0.068 0.000 1.851 195 N CA -0.185 52.937 53.050 0.119 0.000 0.826 195 N CB 1.785 40.313 38.487 0.067 0.000 1.239 195 N HN -0.099 nan 8.380 nan 0.000 0.495 196 V N 1.020 120.971 119.914 0.061 0.000 2.530 196 V HA 0.225 4.345 4.120 -0.000 0.000 0.282 196 V C 1.211 177.330 176.094 0.041 0.000 1.048 196 V CA -0.573 61.752 62.300 0.040 0.000 0.997 196 V CB 1.413 33.254 31.823 0.030 0.000 0.987 196 V HN 0.256 nan 8.190 nan 0.000 0.477 197 R N 4.032 124.553 120.500 0.034 0.000 2.489 197 R HA 0.087 4.426 4.340 -0.000 0.000 0.287 197 R C 0.576 176.894 176.300 0.030 0.000 1.053 197 R CA -0.150 55.971 56.100 0.034 0.000 1.036 197 R CB 0.540 30.858 30.300 0.030 0.000 0.966 197 R HN 0.974 nan 8.270 nan 0.000 0.432 198 E N 2.547 122.765 120.200 0.030 0.000 2.408 198 E HA -0.021 4.329 4.350 -0.000 0.000 0.259 198 E C -0.568 176.047 176.600 0.025 0.000 1.110 198 E CA -0.475 55.940 56.400 0.025 0.000 0.929 198 E CB 0.639 30.353 29.700 0.023 0.000 0.971 198 E HN 0.511 nan 8.360 nan 0.000 0.438 199 E N 1.584 121.796 120.200 0.020 0.000 2.415 199 E HA -0.041 4.309 4.350 -0.000 0.000 0.263 199 E C -0.435 176.180 176.600 0.026 0.000 0.995 199 E CA -0.138 56.273 56.400 0.019 0.000 0.915 199 E CB 0.638 30.344 29.700 0.010 0.000 0.951 199 E HN 0.278 nan 8.360 nan 0.000 0.449 200 K N 3.181 123.603 120.400 0.038 0.000 2.380 200 K HA -0.081 4.239 4.320 -0.000 0.000 0.267 200 K C 0.735 177.358 176.600 0.038 0.000 0.990 200 K CA -0.033 56.291 56.287 0.062 0.000 0.946 200 K CB 0.594 33.163 32.500 0.114 0.000 0.937 200 K HN 0.507 nan 8.250 nan 0.000 0.491 201 Q N 1.421 121.253 119.800 0.052 0.000 2.436 201 Q HA -0.053 4.287 4.340 -0.000 0.000 0.209 201 Q C -0.261 175.719 176.000 -0.033 0.000 0.965 201 Q CA 1.399 57.213 55.803 0.019 0.000 0.910 201 Q CB 0.211 28.972 28.738 0.039 0.000 0.980 201 Q HN 0.414 nan 8.270 nan 0.000 0.491 202 K N -1.822 118.534 120.400 -0.074 0.000 2.607 202 K HA 0.382 4.702 4.320 -0.000 0.000 0.287 202 K C -1.594 174.747 176.600 -0.432 0.000 0.996 202 K CA -0.557 55.565 56.287 -0.275 0.000 0.876 202 K CB 1.510 33.779 32.500 -0.385 0.000 1.496 202 K HN -0.101 nan 8.250 nan 0.000 0.415 203 S N 1.145 116.554 115.700 -0.486 0.000 2.489 203 S HA 0.426 4.896 4.470 -0.000 0.000 0.291 203 S C -0.738 173.447 174.600 -0.693 0.000 1.151 203 S CA -0.441 57.516 58.200 -0.405 0.000 1.082 203 S CB 0.385 63.455 63.200 -0.217 0.000 1.019 203 S HN 0.533 nan 8.310 nan 0.000 0.492 204 Y N 2.313 122.496 120.300 -0.195 0.000 2.658 204 Y HA 0.371 4.921 4.550 -0.000 0.000 0.276 204 Y C 0.819 176.382 175.900 -0.562 0.000 1.167 204 Y CA -0.443 57.436 58.100 -0.369 0.000 1.230 204 Y CB 0.151 38.425 38.460 -0.311 0.000 1.144 204 Y HN 0.526 nan 8.280 nan 0.000 0.529 205 K N 1.236 121.473 120.400 -0.273 0.000 2.412 205 K HA 0.130 4.450 4.320 -0.000 0.000 0.284 205 K C -0.886 175.575 176.600 -0.230 0.000 1.046 205 K CA -0.050 56.130 56.287 -0.179 0.000 0.999 205 K CB 0.163 32.614 32.500 -0.081 0.000 0.941 205 K HN 0.008 nan 8.250 nan 0.000 0.474 206 F N 5.582 125.557 119.950 0.041 0.000 2.389 206 F HA 0.259 4.786 4.527 -0.000 0.000 0.337 206 F C -1.283 174.529 175.800 0.019 0.000 1.112 206 F CA -1.949 56.071 58.000 0.033 0.000 1.192 206 F CB 0.299 39.321 39.000 0.038 0.000 1.185 206 F HN 0.508 nan 8.300 nan 0.000 0.552 207 P HA 0.188 nan 4.420 nan 0.000 0.276 207 P C -0.734 176.636 177.300 0.117 0.000 1.230 207 P CA -0.472 62.698 63.100 0.117 0.000 0.776 207 P CB 0.680 32.432 31.700 0.087 0.000 0.888 208 R N 1.175 121.722 120.500 0.079 0.000 2.640 208 R HA 0.301 4.641 4.340 -0.000 0.000 0.270 208 R C 1.336 177.661 176.300 0.041 0.000 1.024 208 R CA 0.861 56.997 56.100 0.059 0.000 1.085 208 R CB -0.424 29.901 30.300 0.042 0.000 0.963 208 R HN 0.887 nan 8.270 nan 0.000 0.426 209 G N 1.307 110.122 108.800 0.025 0.000 2.194 209 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.236 209 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.236 209 G C 0.928 175.829 174.900 0.002 0.000 0.987 209 G CA 0.400 45.507 45.100 0.011 0.000 0.635 209 G HN 0.598 nan 8.290 nan 0.000 0.520 210 T N 1.279 115.836 114.554 0.005 0.000 2.881 210 T HA 0.093 4.443 4.350 -0.000 0.000 0.270 210 T C 1.326 175.980 174.700 -0.076 0.000 1.068 210 T CA 1.796 63.884 62.100 -0.020 0.000 1.131 210 T CB -0.078 68.784 68.868 -0.009 0.000 0.871 210 T HN 0.529 nan 8.240 nan 0.000 0.479 211 T N 2.302 116.804 114.554 -0.087 0.000 2.837 211 T HA 0.627 4.977 4.350 -0.000 0.000 0.285 211 T C -0.052 174.616 174.700 -0.054 0.000 0.984 211 T CA -0.768 61.274 62.100 -0.095 0.000 1.049 211 T CB 1.423 70.225 68.868 -0.110 0.000 0.947 211 T HN 0.212 nan 8.240 nan 0.000 0.472 212 A N 3.169 125.959 122.820 -0.049 0.000 2.362 212 A HA 0.593 4.913 4.320 -0.000 0.000 0.276 212 A C -0.105 177.462 177.584 -0.028 0.000 1.153 212 A CA -0.472 51.546 52.037 -0.032 0.000 0.813 212 A CB 0.146 19.129 19.000 -0.027 0.000 1.081 212 A HN 0.687 nan 8.150 nan 0.000 0.507 213 V N 4.248 124.150 119.914 -0.020 0.000 2.555 213 V HA 0.283 4.403 4.120 -0.000 0.000 0.302 213 V C 0.850 176.936 176.094 -0.012 0.000 1.038 213 V CA -0.319 61.971 62.300 -0.017 0.000 0.887 213 V CB 1.560 33.375 31.823 -0.013 0.000 0.991 213 V HN 0.945 nan 8.190 nan 0.000 0.434 214 L N 2.308 123.524 121.223 -0.011 0.000 2.286 214 L HA 0.362 4.702 4.340 -0.000 0.000 0.203 214 L C 0.875 177.741 176.870 -0.007 0.000 1.068 214 L CA 0.729 55.564 54.840 -0.009 0.000 0.811 214 L CB 0.219 42.273 42.059 -0.009 0.000 0.989 214 L HN 0.571 nan 8.230 nan 0.000 0.467 215 K N -0.087 120.309 120.400 -0.007 0.000 2.532 215 K HA 0.401 4.721 4.320 -0.000 0.000 0.265 215 K C -1.429 175.169 176.600 -0.004 0.000 0.948 215 K CA -0.563 55.721 56.287 -0.005 0.000 0.842 215 K CB 2.601 35.098 32.500 -0.004 0.000 1.392 215 K HN -0.145 nan 8.250 nan 0.000 0.436 216 E N 1.314 121.512 120.200 -0.003 0.000 2.331 216 E HA 0.506 4.856 4.350 -0.000 0.000 0.275 216 E C -1.929 174.670 176.600 -0.001 0.000 0.895 216 E CA -0.611 55.788 56.400 -0.002 0.000 0.753 216 E CB 1.816 31.515 29.700 -0.002 0.000 1.216 216 E HN 0.696 nan 8.360 nan 0.000 0.434 217 S N 2.379 118.078 115.700 -0.000 0.000 2.587 217 S HA 0.519 4.989 4.470 -0.000 0.000 0.269 217 S C -1.183 173.418 174.600 0.001 0.000 1.154 217 S CA -0.878 57.322 58.200 0.000 0.000 0.824 217 S CB 0.669 63.869 63.200 -0.000 0.000 1.118 217 S HN 0.332 nan 8.310 nan 0.000 0.462 218 I N 1.698 122.269 120.570 0.002 0.000 2.396 218 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 218 I C -0.303 175.815 176.117 0.002 0.000 0.999 218 I CA -0.470 60.831 61.300 0.002 0.000 1.310 218 I CB 1.497 39.498 38.000 0.002 0.000 1.404 218 I HN 0.603 nan 8.210 nan 0.000 0.496 219 V N 5.886 125.801 119.914 0.002 0.000 2.439 219 V HA 0.295 4.415 4.120 -0.000 0.000 0.282 219 V C 0.115 176.211 176.094 0.002 0.000 1.039 219 V CA -0.909 61.393 62.300 0.002 0.000 0.913 219 V CB 1.429 33.253 31.823 0.002 0.000 0.983 219 V HN 0.759 nan 8.190 nan 0.000 0.460 220 N N 4.423 123.124 118.700 0.002 0.000 2.430 220 N HA 0.255 4.995 4.740 -0.000 0.000 0.265 220 N C 0.363 175.874 175.510 0.002 0.000 1.100 220 N CA -0.255 52.796 53.050 0.002 0.000 0.961 220 N CB 0.715 39.203 38.487 0.002 0.000 1.075 220 N HN 0.508 nan 8.380 nan 0.000 0.478 221 I N 1.590 122.162 120.570 0.003 0.000 3.790 221 I HA 0.123 4.293 4.170 -0.000 0.000 0.305 221 I C 0.090 176.208 176.117 0.003 0.000 1.253 221 I CA 0.031 61.333 61.300 0.003 0.000 1.355 221 I CB -0.904 37.098 38.000 0.004 0.000 1.137 221 I HN 0.458 nan 8.210 nan 0.000 0.435 222 C N 3.309 122.610 119.300 0.003 0.000 2.482 222 C HA 0.231 4.691 4.460 -0.000 0.000 0.378 222 C C 0.867 175.858 174.990 0.002 0.000 1.284 222 C CA -1.047 57.972 59.018 0.003 0.000 1.826 222 C CB -0.655 27.087 27.740 0.003 0.000 2.473 222 C HN 0.502 nan 8.230 nan 0.000 0.562 223 D N 0.000 120.401 120.400 0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.002 0.000 0.868 223 D CB 0.000 40.801 40.800 0.001 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683